NAME = C10H15NO2S2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H15NO2S2/c1-5-8-7(3)15-10(14)11(8)6(2)9(12)13-4/h6H,5H2,1-4H3/t6-/m1/s1 # SMILES : COC(=O)[C@H](n1c(=S)sc(c1CC)C)C # Smarts: Unknown # Reference code: FOVWES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.56022072 46.42557279 47.12244195 N 38.41486173 47.34224375 47.69527868 C 38.40387895 48.62793964 47.12650724 C 37.56283274 48.72707549 46.05929103 S 37.27624844 44.86270782 47.60509887 C 39.26642677 46.96082591 48.83037942 C 38.45126980 46.41549852 50.01494371 O 38.86895847 45.59870651 50.80522393 O 37.28597863 47.09279152 50.14396759 C 36.43011242 46.62401114 51.20431940 H 39.69355182 47.89896576 49.21150415 H 35.56314436 47.28997420 51.19573739 H 36.94702454 46.66765744 52.17066399 H 36.12213864 45.59052324 51.00135426 H 36.21596648 50.16390411 45.18266298 H 37.56492846 49.69470384 44.13523550 C 37.28353465 49.90044176 45.17838095 C 39.25272587 49.73859624 47.67187517 H 37.84704948 50.78361100 45.50151663 H 39.19453702 49.75075573 48.77118150 H 38.79609693 50.68564642 47.35631688 C 40.41180910 46.03181425 48.43355973 H 41.24233846 48.80775624 47.54934542 H 40.77986133 49.73738376 46.11606557 H 40.02347830 45.07764438 48.06231905 H 41.04052914 45.83337078 49.30836666 H 41.02130010 46.50140795 47.65197806 C 40.71890084 49.71107794 47.21170776 H 41.26362809 50.57895454 47.60606918 NAME = C18H14NO4P:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H14NO4P/c20-16-10-4-1-7-13(16)19-14-8-2-5-11-17(14)22-24(21)23-18-12-6-3-9-15(18)19/h1-12,20,24H # SMILES : O=P1Oc2ccccc2N(c2c(O1)cccc2)c1ccccc1O # Smarts: Unknown # Reference code: FOWGIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.66685047 18.70692621 26.64998792 C 14.29003737 21.36088894 24.61216728 C 13.63562313 20.24792319 25.13578022 C 17.61553123 21.43296946 21.49228162 H 16.02242291 20.92659635 22.84111741 H 17.41752276 20.58659170 20.83595103 C 15.96899876 21.17387995 26.32596161 C 14.17018551 19.58267503 26.24184144 C 15.33127506 20.05340142 26.85224223 H 15.73923580 19.58108670 27.74437753 C 15.48771642 21.81338058 25.17661703 C 15.58199171 24.18721326 24.79019074 C 15.18033648 24.98360816 23.71331728 C 14.55757323 26.20936381 23.93788094 C 14.32116705 26.65379314 25.24026300 C 18.14577332 23.57058644 23.24283522 C 17.05577893 22.69710412 23.49929651 C 16.83008592 21.62391380 22.62766355 C 18.63737577 22.33692956 21.20198881 C 18.89523950 23.39072772 22.07366286 O 18.48257072 24.60674009 24.04645472 N 16.22063271 22.92571340 24.64411196 H 18.33879919 24.37838730 25.00228742 H 13.88524024 21.89102792 23.75016325 H 15.37314416 24.62986245 22.70099905 H 14.25050952 26.81904021 23.08895218 H 13.82949314 27.60950526 25.41573787 H 19.25056614 22.21001255 20.31007513 H 19.71379477 24.08716378 21.89501446 P 17.25216081 23.25306386 27.31187830 O 18.38448251 23.94430174 26.65975374 O 17.07965361 21.67144167 26.99149612 C 15.36898294 24.66917966 26.09177505 C 14.73508996 25.88117104 26.32623343 O 15.78297590 23.91592536 27.19814627 H 17.36838981 23.19669489 28.71118847 H 14.59119234 26.21428714 27.35280118 NAME = C11H14N2O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H14N2O3/c1-8(14)13-12-7-9-4-5-10(15-2)11(6-9)16-3/h4-7H,1-3H3,(H,13,14)/b12-7+ # SMILES : COc1cc(/C=N/NC(=O)C)ccc1OC # Smarts: Unknown # Reference code: FOWZUN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 50.87521293 41.63795688 53.29431200 C 52.13229380 41.84945202 52.82006647 C 52.48889976 42.84598570 51.92490006 H 51.75171366 43.54423833 51.53545553 C 49.84794460 42.51205736 52.83110864 H 50.05283039 43.55776203 53.10863576 H 48.93111731 42.17564955 53.32460246 H 49.72381784 42.44527930 51.73903016 O 51.77959646 46.81884118 48.87725277 C 53.82547626 42.98367888 51.49152164 C 53.12618495 40.95170859 53.31018671 C 54.79267811 42.09915119 51.97677939 H 55.82904241 42.19367720 51.65066753 C 54.44533258 41.09064309 52.87954084 H 55.21342021 40.41290357 53.24513908 C 53.63311297 39.08790700 54.70317140 H 54.09294118 38.48715262 53.90236075 H 53.07116338 38.43003108 55.37308038 H 54.42294498 39.60190149 55.27378916 C 52.97442418 46.74919339 48.64626728 C 53.69430896 47.69872586 47.70440429 H 53.22919714 47.62778753 46.71334503 H 54.77064346 47.50716655 47.60572821 H 53.54802022 48.72498508 48.06334397 H 54.80529225 45.80418707 48.97092094 C 54.20532918 44.02611859 50.55483969 H 55.27162698 44.06784570 50.26426234 N 53.81142672 45.79698089 49.21539349 N 53.34858969 44.86638483 50.08043135 NAME = C14H15F3O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H15F3O2/c1-8(18)12-11(19)7-9-5-3-2-4-6-10(9)13(12)14(15,16)17/h7,19H,2-6H2,1H3 # SMILES : CC(=O)c1c(O)cc2c(c1C(F)(F)F)CCCCC2 # Smarts: Unknown # Reference code: FOYJUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.59805874 36.92640189 36.79786441 C 29.44057130 36.54481305 36.09653311 C 29.04495450 35.19168328 35.98603242 C 29.84517403 34.20927753 36.60474022 C 31.00643750 34.58610359 37.27794020 H 31.62713152 33.81743865 37.74640605 C 27.78769245 34.75159260 35.26578707 H 28.05367289 33.96566138 34.53888830 H 27.37294494 35.56634472 34.67005416 C 26.68810039 34.21153954 36.20659181 H 26.62742231 34.86132994 37.09335006 H 25.71965927 34.30373169 35.69267077 C 26.87199877 32.74971831 36.62719701 H 26.01737199 32.44585530 37.25123421 H 26.82489512 32.11715686 35.72359408 C 28.16986588 32.42986217 37.37635512 H 28.17246195 31.35763062 37.62471186 H 28.19587532 32.96987703 38.33640471 C 29.46064118 32.74859671 36.59331654 H 30.29166838 32.17338753 37.02453337 H 29.35056122 32.39151030 35.55523220 F 28.53565272 37.44425843 34.07393587 F 29.04579976 38.87199132 35.62805564 F 27.30262124 37.59906661 35.88101542 O 30.70805677 38.94217865 38.05545282 C 31.06581441 38.35736820 37.05238997 C 32.05405196 38.92643813 36.06490060 H 31.68134385 38.82796695 35.03678417 C 28.58925289 37.61072488 35.43220235 O 32.52709197 36.31537645 38.02436868 H 32.96122496 35.53280392 38.39845071 H 32.26157525 39.97541301 36.29955532 H 32.98542724 38.34345717 36.12795520 NAME = C14H6F14N2P2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H6F14N2P2/c1-29-31(25,26,13-9(21)5(17)3(15)6(18)10(13)22)30(2)32(29,27,28)14-11(23)7(19)4(16)8(20)12(14)24/h1-2H3 # SMILES : CN1P(F)(F)(c2c(F)c(F)c(c(c2F)F)F)N(P1(F)(F)c1c(F)c(F)c(c(c1F)F)F)C # Smarts: Unknown # Reference code: FPFAZP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 22.65970819 42.29283167 21.09731870 F 23.57576652 41.71575980 27.34193079 F 24.70032546 40.50323923 25.77889351 P 24.97253734 41.89723898 26.49619885 C 24.96732756 44.03873489 23.34355949 C 24.16668671 43.04553025 22.76968766 C 23.40602774 43.27209865 21.62323472 C 23.43130696 44.52906129 21.01917475 C 24.22325779 45.54033910 21.56224188 C 24.98469053 45.28466301 22.70351800 F 22.70491525 44.76097927 19.92287065 F 24.25070710 46.74768255 20.98431783 F 25.73430120 46.29235889 23.17248589 C 23.49293177 44.29807819 26.27561000 H 22.66659717 43.74966529 26.73561206 H 23.84695126 45.07040477 26.97278863 H 23.11296677 44.79346851 25.37087055 N 24.55902828 43.37987907 25.91352671 C 27.44177505 41.30994878 25.07928564 H 28.26968802 41.85873853 24.62257971 H 27.08854249 40.53978160 24.37930514 H 27.81921676 40.81177078 25.98355205 N 26.37583809 42.22821564 25.44169680 C 25.96746877 41.56929605 28.01161673 C 26.76823962 42.56243092 28.58543792 C 27.52882393 42.33583887 29.73193590 C 27.50334648 41.07892827 30.33609486 C 26.71127102 40.06772109 29.79307997 C 25.94990968 40.32342026 28.65176120 F 28.22967319 40.84699269 31.43243831 F 26.68364001 38.86042255 30.37109012 F 25.20017965 39.31578916 28.18284374 F 27.35905582 43.89214187 24.01313814 F 26.23462486 45.10479187 25.57620304 P 25.96230944 43.71080514 24.85894086 F 26.81734730 43.79603985 28.05554718 F 28.27526921 43.31503865 30.25780015 NAME = C6H7N3S2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H7N3S2/c7-6(10)9-8-4-5-2-1-3-11-5/h1-4H,(H3,7,9,10)/b8-4+ # SMILES : NC(=S)N/N=C/c1cccs1 # Smarts: Unknown # Reference code: FTHSEC11 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 48.83928774 43.52288008 40.54650625 N 49.49581795 42.55704471 41.21740036 C 46.81467736 44.28757910 39.53017822 C 45.48336659 44.17221534 39.15608863 C 45.00109894 45.30677048 38.46133083 C 45.96435948 46.27712378 38.31029360 C 47.59590603 43.31748358 40.24320656 H 44.88405253 43.29196161 39.38154686 H 43.98534996 45.40767731 38.08611337 H 47.08389807 42.38281366 40.52250426 H 49.05223170 41.67725957 41.49189111 H 45.87545602 47.24248354 37.82263643 S 51.58240781 41.46358837 42.40565990 N 51.38605917 43.85836679 41.20600487 C 50.81836223 42.69280897 41.57718023 H 50.83868945 44.54917683 40.70248978 H 52.35440112 44.01549483 41.44211441 NAME = C15H14O2S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H14O2S/c1-10-7-11(2)15-13(8-10)9-12-5-3-4-6-14(12)18(15,16)17/h3-8H,9H2,1-2H3 # SMILES : Cc1cc2Cc3ccccc3S(=O)(=O)c2c(c1)C # Smarts: Unknown # Reference code: FUCJOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.92010955 31.96759580 29.35985125 O 24.57598613 34.22307504 28.47156188 C 25.95506368 32.52237940 26.46222217 C 26.75502086 31.86819312 25.52641556 C 27.63501389 30.86725910 25.94328210 C 27.71921480 30.51593769 27.29171522 C 26.97318584 30.80557364 29.70896388 C 26.06625777 33.08603877 30.39468124 C 26.03874822 32.14580625 27.80149674 C 26.91489794 31.14728908 28.24367688 H 25.27373079 33.32058636 26.17122840 H 26.69831615 32.14669084 24.47470496 H 28.27029831 30.36369171 25.21481755 H 28.42263139 29.74602540 27.61222665 H 26.09826348 30.17703440 29.95566379 H 27.86443358 30.20156371 29.91927673 C 26.89501771 34.19098542 32.35258503 C 26.00672999 34.18883518 31.26960092 C 26.95672431 32.01731495 30.61447027 H 25.21139319 35.89145692 30.19410389 C 25.04047152 35.33429087 31.12340549 H 26.85965668 35.03645444 33.04236980 H 23.99939110 34.98806048 31.08758496 H 25.14616564 36.01967930 31.97244571 C 27.82343933 32.07784628 31.70379328 C 27.81218985 33.16366209 32.58522434 C 28.77706103 33.23112670 33.73774706 H 28.52262265 31.25526908 31.86762999 H 28.43280040 33.92959266 34.51008325 H 28.91816195 32.24665656 34.20281902 H 29.76623695 33.57492703 33.39920411 NAME = C12H2N6O:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C12H2N6O/c13-3-7(4-14)9-1-2-10(8(5-15)6-16)12-11(9)17-19-18-12/h1-2H # SMILES : N#C[C](c1ccc(c2c1non2)[C](C#N)C#N)C#N # Smarts: Unknown # Reference code: NONZAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.02305365 41.85193926 38.43893774 H 25.30326361 42.18003963 35.99561188 N 27.25924304 43.63478497 31.29803173 C 27.83653257 43.90598553 32.27407419 O 29.92020122 44.76716633 37.57853899 N 29.79078705 44.78285294 36.21268890 N 28.88295607 44.12039896 38.20171743 N 30.73196480 45.53891084 33.08906771 N 27.19054730 42.95553638 40.84670926 C 28.66334993 44.14106003 35.97438161 C 28.09458788 43.72604437 37.22051728 C 28.02506751 43.85345934 34.70743249 C 26.84760143 42.99405845 37.28740244 C 26.78779533 43.12481900 34.81699633 C 26.24484221 42.72835085 36.00684031 C 28.53409185 44.23258548 33.47202260 C 26.25363832 42.56825152 38.46848720 C 29.74663268 44.95081702 33.29640428 C 26.79575867 42.79796417 39.76087514 H 26.26203116 42.88022378 33.89445467 NAME = C16H14ClNO2S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H14ClNO2S/c1-12-14-9-5-6-10-15(14)18(16(12)11-17)21(19,20)13-7-3-2-4-8-13/h2-10H,11H2,1H3 # SMILES : ClCc1c(C)c2c(n1S(=O)(=O)c1ccccc1)cccc2 # Smarts: Unknown # Reference code: FUGRUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.03928401 36.16452114 34.04306345 H 24.54561664 36.08412606 33.07448544 H 26.34620633 41.26456613 33.64529190 C 24.77399295 39.08140769 32.65511434 H 24.85541829 40.14926820 32.42407872 H 23.70504534 38.82346683 32.62096966 H 25.26726728 38.51536720 31.85125958 C 25.07832233 39.19973523 38.38892449 C 24.93211788 38.14724280 39.29542004 H 25.78529820 37.51769310 39.53732074 C 23.68755231 37.93762111 39.88855996 H 23.56152071 37.12328049 40.60119454 C 22.61081463 38.76701867 39.57096787 H 21.63961628 38.59706120 40.03526823 C 22.77400901 39.81732191 38.66379225 H 21.93441732 40.46770876 38.42071112 C 24.01173992 40.04367262 38.06621762 H 24.15031200 40.86117253 37.35993254 C 25.91873906 39.60654075 34.89456845 C 25.43990490 37.41593842 34.53472901 C 25.28374416 35.03434340 34.81328637 H 24.97725635 34.05344231 34.45112659 C 25.93408318 35.14096290 36.05481428 H 26.12871176 34.24024100 36.63627010 C 26.35376441 36.37026281 36.55855588 H 26.88671072 36.43452669 37.50259803 C 26.09289995 37.50590834 35.78798324 C 26.14383789 41.05435499 34.69885903 H 26.94375197 41.45164136 35.32269094 N 26.39892770 38.86313478 36.01185223 O 26.91276286 40.87152944 37.48037997 S 26.65452377 39.45722120 37.60548790 Cl 24.67011077 42.08746896 35.08033991 O 27.62316461 38.57264197 38.20789521 NAME = C11H18N2OS:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H18N2OS/c1-7(14)8-9(11(2,3)4)12-10(15-8)13(5)6/h1-6H3 # SMILES : CN(c1sc(c(n1)C(C)(C)C)C(=O)C)C # Smarts: Unknown # Reference code: FUHHUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 32.39852137 36.49310490 27.10875000 N 33.67559454 38.48107930 27.10875000 C 33.55783730 37.13142089 27.10875000 C 32.54546646 35.14272834 27.10875000 C 33.87787062 34.68785036 27.10875000 C 32.48900211 39.32284764 27.10875000 C 34.48975998 33.36063174 27.10875000 C 31.26002551 34.30913524 27.10875000 C 30.03033645 35.23652372 27.10875000 C 31.20405442 33.43318971 28.37965548 C 31.20405442 33.43318971 25.83784452 H 31.60742282 38.67607367 27.10875000 H 32.46767665 39.96317289 28.00356805 H 32.46767665 39.96317289 26.21393195 H 29.12211495 34.61790160 27.10875000 H 30.00729683 35.88347755 27.99442853 H 30.00729683 35.88347755 26.22307147 H 30.25811469 32.87310144 28.39575018 H 30.25811469 32.87310144 25.82174982 H 32.02833250 32.71351637 28.40970247 H 32.02833250 32.71351637 25.80779753 H 31.24041803 34.05951626 24.93558428 H 31.24041803 34.05951626 29.28191572 S 34.95179999 36.08854503 27.10875000 C 34.98865722 39.09487547 27.10875000 C 36.01227483 33.29167223 27.10875000 H 34.87333489 40.18327415 27.10875000 H 35.56700559 38.80770942 28.00217969 H 35.56700559 38.80770942 26.21532031 H 36.43663669 33.78618258 27.99501976 H 36.43663669 33.78618258 26.22248024 H 36.30955714 32.23860477 27.10875000 NAME = C23H21NO5S2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C23H21NO5S2/c1-15-10-12-17(13-11-15)31(28,29)24-20-14-21(30(26,27)16-6-3-2-4-7-16)22(23(24)25)19-9-5-8-18(19)20/h2-8,10-14,18-20,22H,9H2,1H3/t18-,19+,20-,22-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2C=C([C@H](C1=O)[C@@H]1[C@H]2C=CC1)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: VIXKET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.02964009 28.12313487 19.19976680 C 13.99788778 26.06791146 23.48382856 C 14.26664843 26.85953173 22.36356015 H 15.12615980 27.52885628 22.35372199 C 13.41411707 26.77871690 21.26554710 H 13.60717895 27.39113020 20.38680785 C 12.31120301 25.92120442 21.29195167 H 11.64724556 25.86651386 20.42947745 C 12.05223362 25.13979358 22.41865096 H 11.19008032 24.47394782 22.43820224 C 12.89542680 25.21356286 23.52742812 H 12.71806490 24.61610499 24.42012607 S 15.07228009 26.16144703 24.91062516 O 14.57646237 25.21373114 25.90069129 C 13.35517459 28.25365346 25.89942283 H 12.57328160 27.51719889 25.69084281 C 14.74189992 27.79836265 25.51252242 C 13.72223763 27.52628111 28.37832395 H 13.86241471 26.56500410 27.85948230 H 12.91465946 27.36632419 29.10937582 C 14.98894230 27.97838474 29.04877700 H 15.50163781 27.37178575 29.79506274 S 14.28912323 31.83366745 24.28500992 O 13.03069400 32.52379822 24.17706182 O 12.16920497 29.61118300 24.24941167 C 15.72136180 29.16395514 19.02063424 H 14.87586183 29.15045778 18.32265464 H 16.56373974 29.66474770 18.52371935 C 15.36351106 29.84887139 20.31114034 C 14.05757821 30.28950040 20.56011614 H 13.28899451 30.14820329 19.79924372 C 13.71419038 30.90019273 21.76520641 H 12.69617334 31.22556080 21.96660267 C 14.70371150 31.08749698 22.72909109 C 16.01912582 30.66532868 22.50806052 H 16.78142344 30.83617614 23.26629564 C 16.33745409 30.04747622 21.30445123 H 17.36185172 29.71703137 21.12749806 O 15.46763581 32.48597323 24.81810744 N 14.05967679 30.47033598 25.30753069 C 13.08085488 29.50140234 25.04647694 C 15.70211800 28.71672853 25.67197042 H 16.75573981 28.54200601 25.46732752 C 15.15841515 30.02063978 26.20419255 H 15.90040589 30.82053209 26.25350475 C 14.48637397 29.76478295 27.58972195 H 14.06539994 30.73054169 27.90849714 C 13.37681909 28.68362987 27.40061346 H 12.39153838 29.10590003 27.63243664 C 15.40102003 29.17908250 28.62976462 H 16.29270434 29.69671208 28.98299525 NAME = C16H15NO4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H15NO4/c1-16(2,13-6-4-3-5-7-13)21-15(18)12-8-10-14(11-9-12)17(19)20/h3-11H,1-2H3 # SMILES : O=C(c1ccc(cc1)N(=O)=O)OC(c1ccccc1)(C)C # Smarts: Unknown # Reference code: FUMBOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.02831404 42.44955641 47.77889178 C 36.92874190 43.14418141 48.98583196 H 36.16406754 41.89596436 47.41591289 H 35.99393472 43.11672952 49.54577463 H 36.58475262 40.43624702 45.71342724 H 36.36161037 42.04414294 44.96971742 O 39.15568997 42.45068993 44.76476259 C 38.68144787 43.64218309 44.33342315 C 38.37185860 41.66394371 45.75022872 C 39.27741337 40.45414627 46.00721794 C 38.21322807 42.47188568 47.03667785 C 38.01193097 43.87699067 49.46798645 C 39.19965904 43.90609086 48.73470393 C 39.29996513 43.20486540 47.53536016 C 40.86999643 43.70928843 43.03564428 H 40.23240328 43.24065091 46.97131235 H 41.14092288 42.73996169 43.44756058 H 37.27978610 40.77339121 44.12162808 H 38.81917385 39.80745847 46.76535063 H 39.41837388 39.87532220 45.08498773 H 40.25825067 40.77334414 46.37917490 O 41.91219814 47.39794387 40.28222552 O 43.33476418 45.74571780 40.44007518 N 42.27176582 46.30340274 40.71855140 O 37.62089398 44.13965961 44.65731056 C 39.64698042 44.29651346 43.39100831 C 39.29182737 45.54544703 42.86304136 C 40.14481344 46.20781241 41.98829086 C 41.35432954 45.60286052 41.65123328 C 41.73209219 44.36249730 42.16085850 H 37.93170524 44.42486066 50.40655859 H 40.05338077 44.47827636 49.09801249 H 38.33803418 45.98182983 43.15495785 H 39.89461710 47.17749012 41.56484826 H 42.68655994 43.93231673 41.86728865 NAME = C13H17N3O5:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H17N3O5/c1-19-8-7-12(11(18)20-2)5-4-6-16-13(12,21-3)10(17)9(8)14-15-16/h7,9H,4-6H2,1-3H3/t9-,12+,13+/m1/s1 # SMILES : COC1=C[C@@]2(CCCN3[C@@]2(C(=O)[C@@H]1N=N3)OC)C(=O)OC # Smarts: Unknown # Reference code: FUNBUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.02144100 30.63468463 26.43497004 H 11.26587548 30.95706839 26.46209913 C 11.18802937 31.95183508 29.08396398 C 12.18492092 30.99165369 28.43282030 H 11.19264172 31.83464476 30.17630245 H 10.16655360 31.72030451 28.75589598 H 13.19477517 31.13903595 28.84581605 H 11.89294783 29.95322474 28.64477171 N 12.52745677 32.62176302 26.65080009 N 13.79876073 32.89040470 26.27866587 N 14.34180799 34.00346621 26.45872744 C 13.58469870 35.02704532 27.30959142 C 12.16209856 35.00181766 26.86669125 O 11.58702639 35.87289909 26.24336322 C 11.56383603 33.62796993 27.19787356 O 10.28206724 33.39199035 26.69232227 C 10.12586466 33.45957254 25.26482048 H 14.05717182 35.99672500 27.12756549 H 9.14077031 33.02738253 25.06159591 H 10.16593464 34.49634101 24.91131825 H 10.89880609 32.86576400 24.75375881 C 11.47609343 33.43811717 28.75979398 C 10.29101783 34.27970679 29.29308829 O 10.50662705 35.59437253 29.07915502 C 9.42280098 36.47144822 29.43993262 O 9.30835721 33.83016920 29.84216281 C 13.70309095 34.62907555 28.75828399 C 12.76535269 33.89826764 29.39604764 H 9.23914955 36.43134989 30.52082834 H 9.74696253 37.47079379 29.13809438 H 8.50777406 36.18504268 28.90751644 H 12.90138403 33.61206383 30.43799792 O 14.86643712 35.08983371 29.28600153 C 15.13897045 34.76816050 30.64843155 H 15.20667690 33.67815054 30.79087392 H 16.10394021 35.22965550 30.87704098 H 14.36416006 35.17747056 31.31555351 NAME = C14H14BO2P:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H14BO2P/c1-3-7-13(8-4-1)15-16-11-18(12-17-15)14-9-5-2-6-10-14/h1-10H,11-12H2 # SMILES : c1ccc(cc1)P1COB(OC1)c1ccccc1 # Smarts: Unknown # Reference code: FUPZAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.15584942 39.53031341 37.55979533 C 37.12256293 39.78653241 36.60508407 C 38.00219487 42.36379573 36.77912724 C 38.95993939 40.81341656 34.59339694 H 36.97345046 38.86580263 36.02304782 H 36.17738266 39.98742507 37.13528090 H 37.12375673 42.69175470 37.35961271 H 38.43856605 43.25362778 36.30550465 H 38.92253596 42.73838271 33.60434605 H 41.41971754 37.22169728 40.48351992 O 38.98527664 41.82223400 37.65883751 B 39.04029424 40.49103153 38.00017496 C 40.19212765 40.02942550 38.95310310 C 40.31183180 38.68482141 39.34801280 C 41.14657730 40.94487304 39.43172484 C 39.65478298 39.59991893 34.70630757 C 40.82618750 39.38458950 33.97745477 C 41.32545146 40.37592664 33.13314283 C 40.64027121 41.58674853 33.01019262 C 39.46353433 41.79747548 33.72575567 H 39.58133380 37.95943725 38.98802084 H 41.07187139 41.99159444 39.13530220 H 39.29976716 38.81807171 35.37587164 H 41.35602887 38.43762334 34.08188693 H 42.24333974 40.20601806 32.57069695 H 41.01780423 42.36557977 32.34743771 C 41.34410714 38.26873662 40.18809939 C 42.28209516 39.19427644 40.65146921 C 42.18151009 40.53467462 40.27127348 H 43.09059870 38.87142477 41.30819803 H 42.91273426 41.25935345 40.63090396 NAME = C15H15NO:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H15NO/c1-12(13-7-3-2-4-8-13)16-11-14-9-5-6-10-15(14)17/h2-12,17H,1H3/b16-11+/t12-/m0/s1 # SMILES : Oc1ccccc1/C=N/[C@H](c1ccccc1)C # Smarts: Unknown # Reference code: FUSWOF01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.75315809 34.11670404 26.13453129 H 16.34873034 34.09439532 23.63307274 H 13.44703441 33.65645957 25.18651999 H 15.85979192 33.72106217 25.85775523 H 13.64013077 33.37974965 26.94049132 H 13.08284216 34.96120873 26.34049284 C 16.14806527 35.98569146 22.61454771 C 15.70910583 37.30688858 22.70279028 H 16.61521786 35.62349287 21.69856806 H 15.83029341 37.98290935 21.85653596 C 15.40250236 35.56882044 24.88956049 C 15.99726900 35.12556082 23.70375623 C 14.96598770 36.89740308 24.97013212 C 15.11963922 37.75972216 23.88522726 H 14.51205930 37.26360304 25.89081496 H 14.77963975 38.79242840 23.96477132 C 18.03673454 34.73273716 29.98279241 C 16.55526578 34.72641960 27.99710551 H 18.53902576 33.85536308 29.57041601 H 17.10512979 33.83574327 27.64099897 H 19.27353239 34.82408870 31.74458246 O 15.28461552 37.01548818 29.12916399 N 15.58630997 35.22297743 27.30642853 C 16.97128729 35.29906212 29.25840037 C 18.44750513 35.27045121 31.19342401 C 16.30538156 36.44516775 29.78364536 C 16.72829014 36.98204605 31.00983852 C 17.78416503 36.39912311 31.69950490 H 16.21026438 37.85782896 31.39853550 H 18.09994233 36.82910179 32.65046853 H 15.15840028 36.46223805 28.27879497 NAME = C15H12:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H12/c1-4-6-7-9-15-11-10-14(8-5-2)12-13(15)3/h10-12H,1-3H3 # SMILES : CC#CC#Cc1ccc(cc1C)C#CC # Smarts: Unknown # Reference code: MOFVIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.16650770 23.13980245 33.20676645 C 24.06766567 22.74722353 34.06949697 H 23.17305656 23.35655044 33.87721381 H 23.79666561 21.69294191 33.91387927 H 24.33242862 22.86899085 35.13041765 C 27.19602312 25.12653589 31.04083697 H 26.38156674 25.82449514 31.22789658 C 27.16541771 23.85180534 31.64189775 C 28.22900723 22.96187361 31.38811389 H 28.20489678 21.97627843 31.85332455 C 29.30051975 23.30141463 30.56775090 C 30.41880766 22.33102252 30.31618081 H 30.25217431 21.38891946 30.85126031 H 30.51739512 22.10844526 29.24391420 H 31.38482421 22.74655602 30.63731017 C 33.28546660 25.97238757 26.88132677 C 34.38897037 26.35114848 26.02494210 H 35.35530754 26.18436505 26.52385532 H 34.33258070 27.41520802 25.75152410 H 34.38875182 25.76581514 25.09324228 C 32.35286356 25.65272259 27.60394472 C 31.32091645 25.29710165 28.40493095 C 30.38418315 24.97852415 29.13029609 C 29.31627981 24.59177049 29.96893199 C 28.25298957 25.48545647 30.22080351 H 28.27717937 26.47028862 29.75633422 NAME = C16H16O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H16O2/c1-10-7-14(17)16(2)9-12-6-4-3-5-11(12)8-13(16)15(10)18/h3-7,13H,8-9H2,1-2H3/t13-,16-/m0/s1 # SMILES : CC1=CC(=O)[C@@]2([C@H](C1=O)Cc1c(C2)cccc1)C # Smarts: Unknown # Reference code: FUWHOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.85744757 17.53761184 18.19759772 C 21.95451436 18.63858355 18.64630885 H 20.93827396 18.49215655 18.25229332 H 21.97885290 15.04845057 17.16651956 H 21.91073803 18.70351782 19.73887248 H 23.37611379 16.79124514 20.12819484 H 22.29572925 19.59967713 18.23644664 C 23.04349130 17.36740059 16.71794746 C 23.50993506 16.70908576 19.04694479 C 24.44424776 15.64756129 18.61671013 C 24.87625216 15.65746615 17.13947532 C 26.00562738 16.71040964 17.02232308 C 25.43135508 14.29592903 16.70535869 C 24.40747968 13.24338871 16.35360502 C 23.07322965 13.57483056 16.08159930 C 22.56672026 14.98844559 16.23461261 C 23.67448756 16.06655886 16.25459908 C 24.80950356 11.90359146 16.25252723 C 23.91436521 10.90556942 15.88119167 C 22.58672404 11.23907333 15.60054618 C 22.17678980 12.56450053 15.70345832 H 26.31711906 16.80120857 15.97272184 H 26.87666436 16.40220039 17.61535415 H 25.69340482 17.70355472 17.36961119 H 26.08135780 13.91886412 17.50778434 H 26.08087895 14.45707177 15.82850833 H 21.86372027 15.22720556 15.42384493 H 24.03001444 16.23000417 15.22607283 H 25.84703213 11.64586213 16.47330186 H 24.24842807 9.87046408 15.81165917 H 21.87493544 10.46837684 15.30520782 H 21.13916752 12.82861960 15.48960021 O 24.89010737 14.84907264 19.43192346 NAME = C20H11Cl3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C20H11Cl3/c21-13-7-1-4-10-16-11-5-2-8-14(22)18(11)20(17(10)13)19-12(16)6-3-9-15(19)23/h1-9,16,20H/t16-,20+ # SMILES : Clc1cccc2c1[C@@H]1c3c([C@H]2c2c1c(Cl)ccc2)cccc3Cl # Smarts: Unknown # Reference code: FUXFAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.37805701 26.31103853 32.42990785 Cl 21.62167569 30.42675000 26.35814891 C 23.27972095 30.42675000 26.89390788 C 23.58463191 30.42675000 28.25100347 C 22.61050062 30.42675000 29.42073408 H 21.56522787 30.42675000 29.10742380 C 24.93137296 30.42675000 28.64879247 C 25.95780723 30.42675000 27.71366654 H 26.99972398 30.42675000 28.03422929 C 25.63300413 30.42675000 26.35229115 H 26.42420268 30.42675000 25.60308663 C 24.30311324 30.42675000 25.93859144 H 24.04743305 30.42675000 24.88078600 Cl 20.48082555 28.13131604 30.16457171 Cl 20.48082555 32.72218396 30.16457171 C 22.98166708 29.21413100 30.26271638 C 22.98166708 31.63936900 30.26271638 C 22.15477844 28.16386029 30.64724614 C 22.15477844 32.68963971 30.64724614 C 22.65763166 27.11675802 31.42870551 C 22.65763166 33.73674198 31.42870551 H 21.99732011 34.55095416 31.72088936 C 23.99369121 27.12938059 31.82173034 C 23.99369121 33.72411941 31.82173034 H 24.37805701 34.54246147 32.42990785 C 24.83983479 28.17820150 31.44371017 C 24.83983479 32.67529850 31.44371017 H 25.88519302 28.18494608 31.75278762 H 25.88519302 32.66855392 31.75278762 C 24.32599815 29.20930235 30.66860298 C 24.32599815 31.64419765 30.66860298 C 25.09196274 30.42675000 30.16446334 H 26.14136228 30.42675000 30.47899705 NAME = C14H13BrN2O2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13BrN2O2S/c1-11-2-8-14(9-3-11)20(18,19)17-16-10-12-4-6-13(15)7-5-12/h2-10,17H,1H3/b16-10+ # SMILES : Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccc(cc1)Br # Smarts: Unknown # Reference code: VOQHEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.35515927 12.41429946 31.19887868 C 18.44238297 13.87855033 29.60471254 H 17.35829525 13.98327525 29.54363469 C 19.25782770 14.63594579 28.75198257 C 18.66036897 15.60499477 27.76875747 H 18.69582017 16.63167301 28.16362496 H 17.61017923 15.36999444 27.55748968 H 19.21125254 15.60501384 26.81926486 Br 25.46327235 9.47930110 23.73484392 H 23.20665832 7.79700802 24.68300224 S 21.08982153 11.70510679 31.75147393 O 20.08777869 11.29984671 32.71415010 O 22.39868712 12.17312085 32.13066501 N 21.31490382 10.28728644 30.83113583 N 22.11681986 10.37995461 29.74319150 C 21.21702855 13.61567521 29.77929299 H 22.29669704 13.50821469 29.86279660 C 20.37874310 12.87125129 30.61415776 C 21.98578921 9.49809441 28.81319237 H 21.22653762 8.70018575 28.88376165 C 22.82997281 9.50736379 27.62578514 C 22.61025586 8.55494894 26.61728689 H 21.81811785 7.81433227 26.73861575 C 23.38520732 8.53817359 25.45949346 C 24.39514227 9.48643134 25.31073602 C 24.64055244 10.44304109 26.30078654 H 25.43795463 11.17222635 26.16980301 C 23.86089919 10.44955565 27.44980259 H 24.04369538 11.18536038 28.23180599 H 20.45707206 9.72300159 30.77215197 C 20.64974268 14.48791694 28.85560518 H 21.30136915 15.06866035 28.20114763 NAME = C14H13ClN2O4S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H13ClN2O4S/c1-22(20,21)9-2-3-10-11(4-9)14-8(6-15)7-16-12(14)5-13(10)17(18)19/h2-5,8,16H,6-7H2,1H3/t8-/m0/s1 # SMILES : ClC[C@H]1CNc2c1c1cc(ccc1c(c2)N(=O)=O)S(=O)(=O)C # Smarts: Unknown # Reference code: GACYIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.06490702 29.31807891 24.72104699 C 26.83307766 28.95640757 26.38587717 S 27.58878902 28.31274729 24.88939890 O 26.70383032 28.62488361 23.77589051 O 27.99657150 26.94183027 25.15091847 H 30.15975240 28.26530536 26.27422377 H 27.52279300 28.82301339 27.22564368 H 25.92322519 28.36443930 26.54058516 C 29.21697272 32.62038777 21.64595228 C 29.97480861 33.67402934 20.77893455 C 30.28718440 32.12134031 22.59635632 C 27.96760755 33.19741128 22.32268626 H 28.85205065 31.79877801 21.00548764 H 29.52389767 34.67013915 20.89950086 H 29.94944220 33.41237466 19.71234404 H 27.27952158 33.60931329 21.57513771 C 29.08105624 30.30057833 23.76035794 C 30.22883049 31.11775280 23.58388227 Cl 28.35371973 34.54345363 23.45786246 H 28.21186459 30.41146199 23.11505679 H 27.43614691 32.44462726 22.91231725 H 26.58676666 30.01266237 26.23778303 H 32.16378881 29.67911582 26.05351748 C 31.46048484 32.83179886 22.36846826 N 31.35953774 33.66364456 21.27451586 H 31.89134622 34.52586403 21.25328362 C 32.59253705 32.63297111 23.17836145 C 32.51819192 31.71322125 24.20402590 C 31.30732889 29.85993408 25.41117894 C 31.37148086 30.89740144 24.44468041 O 34.81587847 31.83203117 24.50449988 O 33.58443903 31.35924390 26.24694432 N 33.72988955 31.61762685 25.04875519 H 33.51752504 33.18505538 23.02599977 NAME = C13H10ClN3O4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H10ClN3O4/c14-5-7-6-15-9-4-11(17(20)21)13-8(12(7)9)2-1-3-10(13)16(18)19/h1-4,7,15H,5-6H2/t7-/m1/s1 # SMILES : ClC[C@@H]1CNc2c1c1cccc(c1c(c2)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: GACYOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.13644881 33.67675860 31.55857970 C 29.30763249 31.60808631 32.37641836 C 29.13735243 32.72659892 33.38879666 C 29.64731703 35.09513620 33.56472615 C 29.66213076 33.89167551 32.83894667 C 29.57348883 32.40370440 31.07379610 C 30.49916507 30.73058357 32.79024581 H 28.41828036 30.97247818 32.27221701 H 28.62764672 32.57021710 30.53080579 H 30.27114365 31.88443645 30.40549405 H 30.34522341 30.29108516 33.78071202 H 30.17611988 34.45967285 30.91515780 O 29.65579464 35.36472143 37.80124707 O 27.70955064 35.02776483 38.74404181 N 28.54689829 34.82888410 37.86871540 C 28.63732111 32.69716982 34.70620180 C 28.25318053 33.78756432 36.85379590 C 28.67387761 33.90792471 35.49924445 C 29.12959076 35.08850889 34.84308412 C 28.07795765 31.51351268 35.26311380 C 27.69246725 32.63449506 37.35869921 C 27.58415733 31.49089098 36.54577185 H 28.03487937 30.61387077 34.65028383 H 27.38044309 32.62011007 38.40051505 H 27.14468845 30.58151889 36.95301223 H 29.98153702 36.03825573 33.13654940 O 29.78514122 37.28774003 35.21949030 O 27.83747806 36.63725734 35.97699497 N 28.91676379 36.44150373 35.41497106 H 31.43157954 31.30686050 32.79859545 NAME = C16H12N2O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12N2O2/c19-16-10-9-15-17-18(16)11-3-7-13-5-1-2-6-14(13)8-4-12-20-15/h1-2,5-6H,9-12H2 # SMILES : O=C1CCC2=NN1CC#Cc1ccccc1C#CCO2 # Smarts: Unknown # Reference code: GAGGOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.44692744 35.91776675 18.46569314 H 19.44474627 36.34822552 18.33617604 O 18.67091011 36.80620409 20.44577018 H 24.17883163 34.26322403 20.30902452 C 21.45848364 36.60210572 17.67363136 C 24.87162278 36.75638739 18.42934872 C 24.82364028 37.53628315 17.24465628 C 22.40153080 37.13969709 17.12720441 C 23.57251070 37.72380933 16.57941438 C 25.98021922 38.12583890 16.70641722 C 23.53582716 38.48911771 15.40153173 C 25.91962822 38.87560806 15.53562361 C 24.69640542 39.05607526 14.88306137 H 22.57908534 38.63020558 14.90087752 H 26.92788516 37.98059008 17.22309532 H 24.64691698 39.64438975 13.96720401 H 26.82740166 39.32207936 15.13105301 O 23.82849480 35.84280046 21.63784410 N 22.04286657 35.63162824 20.22344718 N 20.75075607 36.02420333 19.89586215 C 24.80643608 36.06028026 19.42392189 C 22.53969662 36.09540261 21.31042386 C 21.79647788 36.95271610 22.28420998 C 24.64102856 35.22057011 20.59582681 C 20.31367501 36.58121490 22.21948842 C 19.81182466 36.50134605 20.78584500 H 19.67953752 37.29934260 22.74941774 H 20.15028103 35.59488595 22.68402842 H 22.21221225 36.83328295 23.29237817 H 25.59656779 35.02513887 21.09725007 H 21.95095260 38.00738543 21.99866137 NAME = C6H2ClN3O3:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H # SMILES : O=N(=O)c1ccc(c2c1non2)Cl # Smarts: Unknown # Reference code: GAKNEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.33298758 21.28918811 23.07893536 C 20.54253609 20.28363258 23.99575984 H 19.35182365 21.40386471 22.62281425 C 21.37647655 22.18137903 22.71695839 H 21.18748591 22.96892718 21.98956383 O 23.59815989 19.65402525 25.64441598 N 23.99424238 20.73325530 24.88853344 N 22.29417204 19.29982971 25.46118569 C 22.90464526 21.07118393 24.20608268 C 21.84110197 20.16917660 24.56865703 O 24.78227235 22.93731131 23.34384796 O 23.34960728 23.90486572 21.99486481 N 23.67118088 23.05503460 22.83009014 C 22.63921760 22.09594300 23.25222952 NAME = C14H11Cl3N4O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H11Cl3N4O2/c1-19-11-10(12(22)20(2)14(19)23)21(13(17)18-11)6-7-8(15)4-3-5-9(7)16/h3-5H,6H2,1-2H3 # SMILES : Clc1cccc(c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)Cl # Smarts: Unknown # Reference code: GALDON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 30.91653001 18.92729837 17.43294932 N 32.82165993 22.64839620 20.30632401 N 29.76398263 21.27592761 19.22265169 N 30.90708969 21.41414130 21.16882278 C 31.60408313 22.03241169 20.17698829 C 30.93801236 21.97827286 18.96522139 C 29.81312439 20.98139184 20.55429925 C 28.72763866 20.97254887 18.22403407 H 27.83883266 21.57170171 18.44940987 H 29.14327611 21.32881537 17.27047036 C 28.34136920 19.51667902 18.13045641 C 27.01627440 19.09092633 18.34376320 C 26.63323063 17.75432457 18.24215449 H 25.59608597 17.47993937 18.42086528 C 27.58629671 16.79420202 17.91706855 H 27.29728379 15.74679820 17.84054100 C 28.90566161 17.16866748 17.68118501 H 29.66114777 16.43369222 17.41231911 C 29.26325313 18.51208435 17.78022278 Cl 28.55717998 20.15597451 21.35638740 C 33.52323766 22.70662015 21.58469678 H 32.90123911 22.20109605 22.32783416 H 34.49693354 22.20919732 21.50479397 H 33.69049312 23.74993110 21.87673429 O 34.50877727 23.79424931 19.27046838 O 30.90472127 22.55094946 16.65001255 N 32.71081032 23.16456911 17.97909320 C 33.41992377 23.23807045 19.19290364 C 31.44640136 22.55327762 17.75809057 C 33.36691396 23.79901609 16.83610131 H 32.70994645 23.66736952 15.97312656 H 33.52928908 24.86420168 17.03726744 H 34.34115912 23.33135286 16.65305450 NAME = C20H12F6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H12F6/c21-16-12-11-15(13-7-3-1-4-8-13)17(14-9-5-2-6-10-14)18(16)19(22,23)20(24,25)26/h1-12H # SMILES : Fc1ccc(c(c1C(C(F)(F)F)(F)F)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GALJAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 31.79713597 33.60324285 41.46101432 F 33.03827845 32.14535611 39.42390396 F 34.96903394 32.98279673 40.02220066 F 31.10198737 33.74818809 38.79369937 C 33.63888752 33.27077047 39.93084522 C 33.12939731 33.41741802 41.41183040 H 36.55185242 34.57464362 37.34481925 C 36.92614888 39.34869853 36.42057470 C 36.37357718 38.43183799 35.52590229 C 35.44154245 37.49442980 35.97168717 H 32.51978841 37.33930969 36.52869249 H 37.65649929 40.08003549 36.07503836 H 36.67156161 38.44176829 34.47743297 H 35.01981307 36.77059940 35.27323715 F 33.72076583 34.47580571 42.01039471 C 34.04269642 36.45203183 37.76153837 C 34.36202237 35.41946296 38.67554465 C 33.37045991 34.46935928 39.02853597 C 32.08692033 34.61513240 38.47493722 C 31.76642234 35.62657166 37.58424469 C 32.75166919 36.53501273 37.22632847 C 35.76695780 35.37417079 39.18653324 C 36.79612974 34.93437377 38.34410345 C 37.41735691 35.87402431 40.89209702 C 36.09087094 35.84888312 40.46263382 C 35.05278065 37.45391124 37.31860677 C 35.60759331 38.38644567 38.20672629 C 36.53614540 39.32522067 37.76099319 H 30.75393708 35.68222809 37.18891817 H 35.29939766 36.20760039 41.11854491 H 35.30702961 38.37644130 39.25336838 H 36.95661177 40.04298629 38.46528590 H 38.91023417 34.60639835 38.10975240 C 38.12087253 34.95593554 38.77499332 C 38.43621839 35.42643882 40.05084084 H 39.47273973 35.44639846 40.38677894 H 37.65413243 36.24827922 41.88801299 NAME = C11H10N4O3S2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H10N4O3S2/c1-11(2)8-7(20(16,17)18-11)5-15-9(13-8)6(4-12)10(14-15)19-3/h5H,1-3H3 # SMILES : CSc1nn2c(c1C#N)nc1c(c2)S([O])([O])OC1(C)C # Smarts: Unknown # Reference code: GAMGAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.84389517 11.51426387 22.99354566 S 25.05031108 10.01204812 21.63363856 O 24.39286612 9.24677158 20.60598319 O 26.46145761 10.30230599 21.52572907 S 24.28382656 6.15813034 28.40604893 O 24.20427294 11.37967396 21.85070220 N 23.85552705 10.34684710 25.31806749 N 24.61440639 8.05723980 25.11792499 N 24.75439770 6.92919200 25.84998854 C 25.01975465 12.80336431 23.68053085 H 26.03802326 12.41682936 23.55327417 C 22.54958763 12.27539429 23.34590173 H 22.31004949 12.52366146 24.38692605 C 23.98113480 11.76055453 23.26595296 C 24.16212478 10.46565255 24.03979626 C 24.70077612 9.42385547 23.26032717 C 24.93790965 8.18863769 23.81216080 H 25.35098621 7.31822169 23.30780163 C 24.07918418 9.14083998 25.86110119 C 23.88034820 8.62682794 27.14817982 C 23.36335927 9.30942984 28.26469058 C 24.31327119 7.26752052 27.07634071 C 24.95397290 4.66476822 27.62973194 H 24.31246767 4.33051208 26.80823343 H 24.96372698 3.91094840 28.42455872 H 25.97268131 4.83680808 27.26806671 N 22.93759986 9.85484831 29.20339924 H 24.87166289 13.06854977 24.73483699 H 24.90507292 13.70453720 23.06633640 NAME = C11H7ClO3:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C11H7ClO3/c1-5-4-8(15)9-6(13)2-3-7(14)10(9)11(5)12/h2-4,15H,1H3 # SMILES : O=C1C=CC(=O)c2c1c(Cl)c(C)cc2O # Smarts: Unknown # Reference code: NORPEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.19047640 40.86169509 30.10687426 H 38.17578509 40.46748635 30.22791856 H 39.84481830 40.05034596 29.75929931 Cl 41.94272674 42.01324756 30.05841786 O 43.63268655 43.27435260 31.95377095 C 42.80515402 43.18626704 32.85926814 C 38.87625215 41.42186402 32.51891662 C 39.68717554 41.44308130 31.39701532 C 40.98478131 42.02263435 31.50008007 C 41.45098250 42.56742340 32.70489441 H 39.18261200 41.61655543 29.30852768 O 40.24718846 43.04561499 36.13662059 O 38.47260289 41.90325020 34.78720578 H 38.98583537 42.34178310 35.55386508 C 43.16058662 43.72356585 34.19253951 H 44.15661654 44.16361288 34.25021402 C 42.33248803 43.67751164 35.25076544 H 42.60069289 44.07479037 36.23040818 C 41.00394316 43.07796868 35.13211963 C 39.30271724 41.95610169 33.74668788 C 40.59412003 42.53257193 33.84495325 NAME = C17H14O2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C17H14O2S/c1-2-12-11-18-17(20-12)13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)17/h2-10,12H,1,11H2/t12-/m0/s1 # SMILES : C=C[C@H]1COC2(S1)c1ccccc1Oc1c2cccc1 # Smarts: Unknown # Reference code: GANSAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.25901624 37.06278836 26.42113128 C 33.93319022 38.15484778 28.26225729 H 32.86850973 38.30315222 28.08689542 C 34.52329091 38.65519076 29.41576445 H 33.92989430 39.19435212 30.15340092 S 35.48619873 39.18467317 32.38040310 C 35.58739198 41.01781971 32.50545831 H 34.67561278 41.44862702 32.06858748 C 34.87456768 42.23123154 34.57306479 H 33.96355852 42.59221808 34.09262030 H 35.04094204 42.53201176 35.60669734 O 37.99232839 37.55144853 28.86913472 C 36.06862821 37.27204909 27.55724580 H 36.70045089 36.73287730 26.85293001 C 35.89025818 38.48006560 29.67223902 C 39.86466759 37.28576041 30.24740116 H 40.32722952 36.76808484 29.40822457 C 38.56844157 37.78575166 30.09101726 C 37.90912075 38.46327843 31.12921650 C 36.64754991 37.77984204 28.72541060 C 38.58470931 38.57231308 32.35508872 C 39.87417270 38.08051992 32.52527913 H 40.37171139 38.18354149 33.48873767 C 40.52055550 37.44314475 31.46112658 H 41.52916594 37.04954505 31.58449244 O 36.76253614 40.51791172 30.47949165 C 36.57696498 39.12771905 30.84850618 H 38.06109297 39.03205333 33.19168444 C 36.80199564 41.35296278 31.62267144 H 36.75720558 42.38727978 31.25750936 H 37.73771502 41.22009425 32.19495538 C 35.74479198 41.45276153 33.92401935 H 36.64283551 41.09277964 34.43533974 NAME = C7H6OS:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H6OS/c8-6-2-1-5-3-4-9-7(5)6/h3-4H,1-2H2 # SMILES : O=C1CCc2c1scc2 # Smarts: Unknown # Reference code: GAQCAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.92431535 33.19489053 28.50163294 C 39.95433170 31.12669643 31.92249994 H 40.30110434 31.66312448 32.81611007 H 39.67421677 30.11712939 32.25242440 C 41.13510062 31.00899113 30.93168184 O 42.21278593 30.48761672 31.16488897 S 41.32769338 31.94462984 28.14424812 C 39.86894421 32.71700020 27.64753544 H 39.79506150 33.11400497 26.63892089 C 38.90671585 32.74735941 28.63668452 C 38.80679047 31.85968943 31.18825384 H 38.52209765 32.79481505 31.69248075 C 40.66345114 31.64748101 29.70206398 C 39.37189914 32.12816723 29.82029390 NAME = C15H17BrO2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H17BrO2S/c1-9-7-11(16)8-13-14(9)18-10(2)15(13)19(17)12-5-3-4-6-12/h7-8,12H,3-6H2,1-2H3/t19-/m1/s1 # SMILES : Brc1cc(C)c2c(c1)c(c(o2)C)[S@](=O)C1CCCC1 # Smarts: Unknown # Reference code: GAQCEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.93553116 32.19712409 31.06620643 C 37.96157883 31.26919757 33.34119874 C 37.27694822 32.07144522 34.32992586 C 36.08638723 32.81194831 34.36406347 H 35.44441863 32.90258697 33.49189252 C 39.12735092 30.83478404 33.91542993 C 36.02306422 29.84075172 32.08192909 H 35.38186862 30.44266241 32.73646110 C 36.52288815 28.53352959 32.73995811 H 37.62275518 28.47699250 32.67768324 H 36.26839243 28.48897337 33.80525725 C 35.90293389 27.39450915 31.90783752 H 36.50338208 26.47590521 31.93854726 H 34.90332694 27.14429920 32.29563784 C 35.77827970 27.99677449 30.50192612 H 36.76303537 28.00729958 30.00864350 H 35.09338828 27.44092332 29.84881249 C 35.30762919 29.43256347 30.77524273 H 34.22154630 29.45079526 30.94762801 H 35.50450030 30.13432128 29.95332377 C 36.62418030 33.39260304 36.68939982 C 37.82530853 32.67524125 36.66928329 C 38.10367168 32.03352091 35.46417707 C 38.75012117 32.60166787 37.84911440 H 38.90957484 31.56131213 38.16597692 H 38.34541418 33.16200284 38.69943136 Br 34.18135898 34.47371955 35.68529313 C 35.79084271 33.45211809 35.56099623 H 36.33406850 33.92152513 37.59589472 C 40.24700392 29.99972380 33.42446147 H 40.13638656 29.81804037 32.34979356 H 40.27503341 29.02805041 33.93940691 H 41.20958321 30.49785744 33.60466458 O 39.23081971 31.28009995 35.21487384 H 39.73892665 33.01466085 37.60406048 NAME = C18H12O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3 # SMILES : Cc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C # Smarts: Unknown # Reference code: GAWQEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.05651023 36.69868893 23.07563247 C 13.86613049 32.58696985 22.59798866 C 13.90875562 33.99698429 22.60569957 C 13.67429668 34.72078702 21.31722562 C 13.30085817 33.90855315 20.00434164 C 13.30288706 32.46691448 20.13345176 C 13.57506946 31.90796677 21.36155045 C 13.05894064 31.38448886 19.21489555 C 12.72319984 31.48186245 17.76550518 H 12.59675698 30.48860440 17.31846864 H 11.79893235 32.05597316 17.61698302 H 13.51017702 32.01730677 17.21781131 C 13.20723417 30.25612569 19.96916231 O 13.75792466 35.93079002 21.17795670 O 13.04472236 34.52484788 18.98231884 O 13.52085134 30.55428311 21.28153349 H 14.08460342 33.11653694 27.80723963 C 14.69519674 34.54429829 26.28742062 C 14.49341213 36.69200794 25.17263786 H 14.52180839 37.78000709 25.23710383 C 14.22932841 36.09515027 23.95908067 C 14.18403936 34.67972657 23.84464167 C 14.41965795 33.90057316 25.03852779 C 14.37318637 32.48757820 24.95560733 H 14.55420031 31.89465392 25.85055586 C 14.10237032 31.84251571 23.77336588 H 14.06722098 30.75542583 23.72915506 C 14.94530767 33.74742013 27.54046960 H 15.13713965 34.41860419 28.38548536 H 15.81638291 33.08320624 27.44043287 C 14.72758623 35.92488591 26.32999186 H 14.93598142 36.42668186 27.27597628 NAME = C15H18O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1 # SMILES : C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C # Smarts: Unknown # Reference code: GAYDUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.23693593 24.77797816 31.77613283 C 32.14333595 24.84655990 30.98890996 C 32.11779256 26.15379779 30.20888099 C 32.21450222 25.99588666 28.68278660 C 31.83376915 27.25424965 27.89080451 C 31.48441476 26.66981752 26.51087993 C 30.89647212 25.31234337 26.89744729 C 32.65416620 26.48525736 25.53141153 C 31.05339787 23.83473178 30.90732856 O 31.29964430 24.98330267 28.16969467 O 30.19548488 24.58060851 26.24528950 H 33.49526760 23.95835119 32.44424648 H 31.17661860 26.68926843 30.43496212 H 33.23692513 25.65863569 28.44123983 H 30.69510347 27.24983000 26.01415688 H 33.04501197 27.45733854 25.20495831 H 32.31392002 25.93907403 24.64317498 H 33.48324926 25.91835147 25.97639229 H 30.07071693 24.30975056 31.04920409 H 31.18067385 23.05378051 31.66579279 H 31.01805046 23.36854205 29.91361518 C 32.82060807 28.41210453 27.96935845 C 32.92042323 29.00021336 29.39053858 H 30.88240585 27.60660227 28.33000337 H 32.48553766 29.20521908 27.28307574 H 31.89986675 29.16268410 29.77875290 C 34.06071572 25.99073233 31.67396592 O 35.11658948 26.18978648 32.27309609 C 33.71394335 28.15994952 30.37179426 C 34.94377216 28.82870353 30.90947288 H 33.82078130 28.10381127 27.62847315 H 33.38383210 29.99431633 29.33239473 H 35.60275118 29.11461394 30.07294194 H 35.49661273 28.19477366 31.60618031 H 34.66443372 29.77065199 31.40895895 NAME = C16H10BrClN2O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H10BrClN2O3/c17-11-4-2-1-3-9(11)13-14(20(22)23)16(13)10-6-5-8(18)7-12(10)19-15(16)21/h1-7,13-14H,(H,19,21)/t13-,14+,16+/m0/s1 # SMILES : O=N(=O)[C@@H]1[C@@H]([C@]21C(=O)Nc1c2ccc(c1)Cl)c1ccccc1Br # Smarts: Unknown # Reference code: GEBRAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 83.12498404 82.68565646 90.15300237 H 82.99667918 84.51213368 89.02116792 O 88.10080318 82.24080197 93.18961466 N 85.99820696 81.76449084 92.31715971 H 85.87518465 80.85934840 92.75623216 C 85.08678085 82.37842768 91.45683312 C 83.85950512 81.88574484 91.03457872 H 83.47637793 80.92280430 91.36592569 C 87.13271941 82.52670275 92.50687728 C 88.78766947 86.25254235 87.32669744 H 88.94971272 86.69857031 86.34592302 C 88.04254907 85.08156491 87.45870792 H 87.62070949 84.59482657 86.58031743 Br 89.97433075 87.11229616 91.21153183 O 86.48807481 86.84334142 93.43379477 O 86.31333070 86.73506640 91.25419311 N 86.69434856 86.30807627 92.34478708 C 83.59674575 83.92050663 89.70860009 C 84.83844594 84.39223131 90.14788551 H 85.20366606 85.35400381 89.79999160 C 85.59345111 83.62644327 91.03176613 C 86.91842749 83.79542673 91.68518140 C 87.46410295 85.05132529 92.39196533 H 87.88387134 84.90110211 93.38297922 C 88.18769222 84.48251668 91.20824970 H 89.07488512 83.93981003 91.55595702 C 88.35761739 85.12874263 89.87597975 C 89.13571357 86.28574503 89.70966471 C 89.34413224 86.85381487 88.45492769 H 89.94342822 87.75769653 88.36541035 C 87.83791988 84.52881779 88.72057379 H 87.26018750 83.61157495 88.82239126 NAME = C18H14ClNO:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H14ClNO/c19-15-6-3-4-12(9-15)8-14-11-16-10-13-5-1-2-7-17(13)20(16)18(14)21/h1-9,16H,10-11H2/b14-8-/t16-/m0/s1 # SMILES : Clc1cccc(c1)/C=C\1/C[C@H]2N(C1=O)c1c(C2)cccc1 # Smarts: Unknown # Reference code: GEGTES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 42.26100613 44.70233964 44.65773946 O 43.73578164 46.07982282 40.50571289 N 44.34347221 47.57846274 38.85601741 C 43.52891544 47.11229406 39.87108543 C 42.39699756 48.09405741 39.94926907 C 42.43991229 48.92774754 38.67806366 H 42.09498940 49.95780642 38.82794042 H 41.80021554 48.46715080 37.90546268 C 43.90635907 48.84187234 38.24286808 H 44.48256084 49.66768616 38.69793285 C 44.31296471 48.69353143 36.76305003 H 43.46234975 48.35655413 36.14614061 H 44.67415848 49.63730238 36.33725449 C 41.45942307 48.29535385 40.90771061 H 40.76337307 49.10923661 40.67487343 C 41.16860332 47.69575674 42.20657122 C 41.81892256 46.56693012 42.74597311 H 42.59557552 46.06487927 42.17130904 C 41.44998075 46.10126204 44.00259238 C 40.44688792 46.71361474 44.75756038 H 40.18234716 46.32094415 45.73745994 C 39.79775704 47.82651080 44.22331102 C 40.14972892 48.30928170 42.96757462 H 39.63499734 49.18015160 42.56006379 H 47.66685279 44.58217334 37.59171755 C 45.37713929 47.61320109 36.82344109 C 46.27390311 47.17415238 35.86029141 H 46.33050834 47.66647909 34.88874818 C 47.10300131 46.08101694 36.15002093 H 47.81699614 45.73248634 35.40455493 C 47.01894089 45.43382143 37.38553600 C 46.12306397 45.86190976 38.37070841 H 46.04608793 45.36602045 39.33513019 C 45.31737938 46.95830736 38.06918540 NAME = C18H14S3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H14S3/c1-11-12(2)20-18(19-11)17-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)17/h3-10H,1-2H3 # SMILES : CC1=C(C)SC(=C2c3ccccc3Sc3c2cccc3)S1 # Smarts: Unknown # Reference code: GEGYOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.10996054 31.00263388 35.80328829 S 36.89406261 32.88822701 37.68628918 C 38.33677443 32.99485478 32.71881911 H 38.71296103 33.52506221 31.84375630 C 37.17440055 32.23089778 32.63510090 H 36.63069064 32.17492631 31.69244508 C 36.73350581 31.51627271 33.75028114 C 37.43896605 31.59404499 34.94901321 C 38.58051477 32.40337446 35.07898698 C 38.64645665 32.77137376 37.53733879 C 38.04892535 33.67797794 39.94021471 C 36.86486705 33.59529700 39.29792505 C 38.31829261 34.20437474 41.31631807 H 37.38571610 34.42443484 41.84756198 C 35.51388171 34.00902263 39.79482020 H 35.55030202 34.29951776 40.85057203 H 34.78801978 33.18813498 39.69751971 H 35.12011021 34.86203676 39.22287551 S 40.48471943 34.08696297 33.98046929 C 41.58525224 31.88178844 37.19830171 H 41.11240240 31.28083623 37.97487533 C 42.97531200 31.94883096 37.13604535 H 43.57571680 31.42381665 37.87837169 C 43.59252683 32.67503888 36.11606099 H 44.67912533 32.73163386 36.05733122 C 42.81390251 33.30448529 35.14688744 H 43.28513363 33.84086818 34.32311154 C 39.30437658 32.56023715 36.35147531 C 40.77439769 32.55563630 36.26907288 C 41.41815481 33.24324052 35.21632554 C 39.03877326 33.07848931 33.92583088 S 39.45511490 33.06751529 39.07527971 H 38.88167518 33.47408523 41.91589242 H 38.91450191 35.12810388 41.28290941 NAME = C17H13IO5:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H13IO5/c1-21-8-4-5-9-10(6-8)15(19)16(20)11-7-12(22-2)17(23-3)14(18)13(9)11/h4-7H,1-3H3 # SMILES : COc1ccc2c(c1)C(=O)C(=O)c1c2c(I)c(c(c1)OC)OC # Smarts: Unknown # Reference code: GEHXAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.48948664 39.32899167 39.90762394 C 38.25144625 39.78657459 41.76438255 C 34.29209058 39.30145660 38.57255887 H 34.66629053 38.29180226 38.80122597 H 33.44151638 39.22940749 37.88841110 H 35.09328181 39.89017222 38.09980040 O 38.75917560 39.11297090 40.88238814 H 38.11620165 39.75017406 48.71042489 C 34.92274089 40.99949532 43.02857508 C 36.26322098 40.57744484 43.08285732 C 34.13565360 40.79075713 41.90596910 H 33.10287493 41.13647971 41.88117904 C 34.65595791 40.13799292 40.77665136 C 36.79794537 40.01888446 41.89957244 C 39.14494337 40.53610003 42.78009815 O 33.79152503 39.94812874 39.74330548 O 40.31966324 40.74717247 42.51741869 C 39.38737834 41.27155067 45.10265925 H 40.43928309 41.38030312 44.84588239 C 38.52080746 40.89210262 44.07316704 C 38.90852882 41.50226447 46.38277190 C 37.54584855 41.22147452 46.66011501 C 36.68280522 40.84842276 45.61157735 C 37.12233160 40.76579606 44.27097877 H 34.48360925 41.52250658 43.87320239 C 41.03647704 42.22697068 47.17505481 H 41.16115014 42.98766605 46.38981057 H 41.43801125 42.60622466 48.11936538 H 41.57544942 41.31148557 46.88746908 C 37.68474909 40.71296441 49.01592965 H 38.46759651 41.35499615 49.43470673 H 36.89658002 40.54042490 49.75653154 O 39.65481953 41.96210418 47.42499288 O 37.02434291 41.34969383 47.90445036 I 34.77066791 40.21014177 46.27933889 NAME = C16H14N4O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H14N4O2/c1-10-7-14(18-21-10)17-16-13-6-4-3-5-12(13)9-20(16)15-8-11(2)22-19-15/h3-8H,9H2,1-2H3/b17-16+ # SMILES : Cc1onc(c1)/N=C\1/N(Cc2c1cccc2)c1noc(c1)C # Smarts: Unknown # Reference code: GEJBED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.55231653 29.37000479 25.04055321 N 27.37616985 29.91079247 26.34918071 N 29.48363402 29.04827269 25.88736087 C 26.30407941 30.79962977 26.27444029 C 28.56840627 29.98379189 25.65123974 C 28.99872939 30.92389642 24.66920738 C 30.24390347 30.48237015 24.32849788 C 31.26919866 30.96846664 23.37199210 H 32.20574362 31.21718110 23.89004389 H 31.49932791 30.20254105 22.61855915 C 25.27030149 30.25932326 27.18886607 C 24.00211940 30.74331894 27.52643589 C 23.25622579 30.04263577 28.47296843 C 23.75812953 28.87975306 29.07039822 C 25.02426434 28.39684366 28.73400110 C 25.77003292 29.09825072 27.79300605 C 27.14478881 28.80775662 27.28025848 H 22.26389550 30.40138493 28.74455715 H 23.15347056 28.34566039 29.80317221 H 25.41753114 27.49313855 29.20041254 H 27.21855791 27.84114452 26.75721068 H 27.90978654 28.80219873 28.07314643 O 23.44475689 33.51381970 24.56846700 N 26.38240934 31.87342950 25.56560616 N 24.21609635 32.33821079 24.70808491 C 25.32404610 32.72408043 25.33479321 C 25.31415834 34.12936512 25.60000349 C 24.11777366 34.55955495 25.10865662 C 23.45152885 35.88538025 25.04726677 H 28.45359825 31.77826681 24.29758244 H 30.90622415 31.86453369 22.85803765 H 26.08622702 34.71101535 26.08758953 H 24.08424063 36.64719673 25.51491104 H 23.26051371 36.18137080 24.00630470 H 23.59649379 31.62928674 27.04641175 NAME = C13H12N3OS3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H12N3OS3/c1-15-10-11-14-8-18-20(11)19-12(10)16(13(15)17)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 # SMILES : Cn1c(=O)n(c2c1C1=NCS[S@@]1S2)Cc1ccccc1 # Smarts: Unknown # Reference code: GEKWOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 37.14817613 44.73471925 35.96272538 C 38.63465979 44.69414943 39.60633094 C 39.35731884 45.11013439 37.48918126 C 37.98541869 44.78396198 37.41909748 C 36.20991852 44.19097409 39.12773424 C 35.32905276 45.40775472 39.31337396 C 34.35711742 45.73335949 38.36171135 C 33.55763519 46.86578546 38.52553482 C 33.72684821 47.68384936 39.64291606 C 34.69554961 47.36401295 40.59744834 C 35.49226181 46.23139561 40.43569375 H 34.23042030 45.09850272 37.48395913 H 32.80348750 47.10953240 37.77734523 H 33.10376038 48.56878117 39.77208890 H 34.82777378 47.99741747 41.47465057 H 36.24852237 45.98005367 41.18050202 H 35.78260583 43.51265806 38.37763252 H 36.32516971 43.64454308 40.07247823 N 37.56349978 44.52932799 38.69483071 O 38.57850602 44.54454013 40.81816006 C 40.09984666 45.41096219 36.35151796 C 42.02014312 45.99186115 35.28856092 H 43.08188714 46.24815873 35.29953561 N 41.41670735 45.72353856 36.41309189 S 41.20821085 45.95798501 33.78701820 C 41.03277384 45.30205126 39.42406311 H 41.36213650 46.32679396 39.21722038 H 40.92086620 45.15585356 40.50356345 H 41.78240186 44.60715526 39.02835430 N 39.73160866 45.04970473 38.83273169 NAME = C8H11NO5:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H11NO5/c1-4-5-8(14-5,7(11)13-4)6(10)9(2)12-3/h4-5H,1-3H3/t4-,5+,8-/m1/s1 # SMILES : CON(C(=O)[C@@]12O[C@H]2[C@H](OC1=O)C)C # Smarts: Unknown # Reference code: NUFRUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.83921074 27.57342854 21.85688215 H 38.12063625 25.38500803 26.56007744 O 40.95550699 28.71484999 22.41959242 O 38.32963588 29.13948517 23.24771602 O 41.33621695 28.40385637 24.62947826 O 40.12029123 25.59506620 23.92956855 N 39.00985468 25.83864734 24.76543307 C 39.89180125 28.48432058 21.45035255 C 38.67252574 28.13566014 22.28312222 C 39.10501354 28.00417691 23.67905849 C 40.58271122 28.36947935 23.69432374 C 39.73892085 29.70491226 20.56235877 C 38.50430553 27.11981296 24.74890343 C 39.76118141 24.69345190 22.87140168 C 38.91982282 24.98080397 25.93020107 H 40.18563737 27.60068492 20.85879818 H 39.42055650 30.56965524 21.15661987 H 38.98570849 29.51235027 19.78632673 H 40.68913287 29.94215135 20.06989669 H 39.45949069 23.71109757 23.26382233 H 40.67335611 24.58265463 22.27435753 H 38.95181602 25.10848820 22.25279162 H 38.66660695 23.95314914 25.63998467 H 39.87023690 24.98806905 26.48242128 NAME = C23H32N2O3S3:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C23H32N2O3S3/c1-17-7-9-18(10-8-17)31(26,27)25-24-16-22-11-4-3-6-19(22)20-23(29-14-5-15-30-23)13-12-21(22,2)28-20/h7-10,16,19-20,25H,3-6,11-15H2,1-2H3/b24-16+/t19-,20+,21+,22+/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N/N=C/[C@@]12CCCC[C@@H]1[C@@H]1O[C@@]2(C)CCC21SCCCS2 # Smarts: Unknown # Reference code: WAGZEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 104.26255749 122.04250974 130.72925598 H 104.15973113 123.75910138 130.28019613 C 104.84061763 122.44382582 128.70367559 H 103.83931781 122.24960629 128.29619411 S 108.95028205 120.63285231 123.57356449 O 109.93735779 119.67098414 123.12730699 O 107.86325586 121.07288100 122.73558086 H 106.27170266 120.72185404 124.61802677 C 108.26545102 120.10185073 125.13112136 C 109.10329038 119.53136557 126.09485011 H 110.16224171 119.38591027 125.88333473 C 108.56561852 119.13041151 127.31212030 H 109.21803079 118.68461582 128.06442513 C 107.19456939 119.27393951 127.58269925 C 106.37843834 119.83937559 126.59589490 C 106.90442602 120.26792568 125.37780598 C 106.63114658 118.84807723 128.91118770 H 106.92524463 119.55096277 129.70644850 H 105.53542952 118.80899248 128.89177189 H 107.00345965 117.85802919 129.20657571 N 109.90043393 121.98417103 123.95014891 C 109.67655419 126.47400912 124.01464406 H 109.94606928 127.50366678 123.73884068 H 110.20819558 125.82059094 123.30818817 C 108.15066271 126.26286035 123.87080979 H 107.95009719 125.29425693 123.38994054 H 107.71983939 127.03109660 123.21446023 S 107.07261005 124.48715901 130.10667467 S 105.50622396 123.72468690 127.59403656 O 108.90185004 125.74056699 128.20844064 N 109.28894032 122.99566570 124.64299611 H 110.84900442 121.70818636 124.23471706 C 107.66082907 125.33910239 127.61375375 H 106.94045467 126.14928816 127.78790040 C 107.16620385 124.05005440 128.31506798 C 108.18330651 122.92768293 128.04026808 H 108.01656980 122.07276080 128.70916740 H 108.01516239 122.55276033 127.02263692 C 109.62782885 123.43070286 128.19975641 H 110.31677787 122.70756618 127.73654207 H 109.88206656 123.47691003 129.26825824 C 109.87746442 124.84797140 127.63112034 C 109.53524569 124.96409530 126.08689597 C 110.18176297 126.21692975 125.44531588 H 111.27693274 126.11662246 125.43275821 H 109.95670970 127.08033826 126.08772194 C 107.46571345 126.27870238 125.23697442 H 107.64064230 127.24446938 125.73968661 H 106.37593903 126.18113339 125.12770639 C 107.97723211 125.12668628 126.11225714 H 107.51763461 124.20013400 125.74338494 C 111.25312760 125.34047512 128.05108317 H 111.35932334 125.24641659 129.13904467 H 112.04681215 124.74379159 127.58088480 H 111.40255002 126.39257787 127.78625495 C 110.03870139 123.77176422 125.33014375 H 111.13404195 123.61250284 125.35600937 C 106.14722735 123.07203525 130.78357829 H 106.06804542 123.31048808 131.85273402 H 106.75817701 122.15795826 130.70537638 C 104.76781355 122.84956999 130.17135662 H 105.42500750 121.52135452 128.58464866 NAME = C18H18:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H18/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2 # SMILES : C1CCC(=C(C1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GEPHEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.11589968 32.20640670 24.91728598 C 32.00040048 33.25412761 25.18015552 C 33.15346595 33.02943653 25.92987061 C 36.19599003 32.34874254 25.46428493 C 35.78281630 31.65854924 24.31301780 C 36.06711814 32.15087880 23.04064877 C 36.77393862 33.34530938 22.88931411 C 37.20150297 34.03721511 24.02376031 C 36.92254257 33.53949674 25.29625179 H 30.70910886 30.10742730 25.22070090 H 30.21571524 32.38102120 24.32812416 H 31.79168697 34.25413603 24.79927436 H 35.22805135 30.72741501 24.42382196 H 35.73459309 31.59754939 22.16206977 H 36.99360777 33.73243106 21.89442238 C 35.91677446 31.81528427 26.82418238 C 34.66814451 31.51228558 27.25358335 C 34.40731972 30.93310602 28.63163855 C 35.58903903 31.07583098 29.59097690 C 36.89076509 30.68811291 28.89362468 C 37.14290683 31.59799774 27.69127810 C 33.45143785 31.75240252 26.43273572 C 32.54265452 30.71210684 26.17605784 H 34.13758778 29.86610329 28.53053841 H 33.51167803 31.41709269 29.05031837 H 35.65703959 32.12120153 29.93439479 H 35.42256290 30.46112312 30.48743575 H 37.74154233 30.73806042 29.58853511 H 36.82387383 29.64184170 28.55274555 H 37.94799803 31.18892464 27.06183632 H 37.51848566 32.57756623 28.03892173 H 32.75000733 29.71069902 26.55514172 H 33.84108622 33.85089811 26.12847111 H 37.25549204 34.09512397 26.17371122 H 37.75360693 34.97154893 23.91826936 NAME = C11H21N2P:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C11H21N2P/c1-10(2,3)14(11(4,5)6)13-8-7-12-9-13/h7-9H,1-6H3 # SMILES : CC(P(C(C)(C)C)n1cncc1)(C)C # Smarts: Unknown # Reference code: GERGOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.68578064 32.08269117 20.85608980 H 25.39455348 32.32016013 20.07215958 N 24.92295579 32.38379254 22.18378060 C 23.80676342 31.91894520 22.87032507 H 23.73618640 32.02307664 23.94624678 C 22.96892314 31.37762769 21.92859822 H 21.99743543 30.91875616 22.07920399 N 23.52871529 31.48161752 20.67195588 C 27.76327832 32.06866778 22.45649800 C 28.28859702 32.27126017 21.03001643 H 28.68327937 33.28261983 20.87296527 H 27.52588733 32.07509314 20.26715666 H 29.11717112 31.56884687 20.84463612 C 28.89360727 32.36767849 23.46443779 C 27.32180021 30.60430189 22.64834836 H 28.19952588 29.94701716 22.55440154 H 26.58257156 30.29210274 21.90062737 H 26.88594044 30.43811158 23.64396528 C 26.30622415 34.86803872 22.32598043 C 26.22154571 35.03691262 20.80302187 H 25.28548873 34.63195016 20.40002944 H 27.05829262 34.56885989 20.27346263 H 26.23964010 36.11123075 20.55918046 C 27.57398254 35.55455918 22.86448284 H 28.48017026 35.21360066 22.34730880 H 27.70816058 35.38488125 23.94263078 H 27.49677230 36.64129235 22.70804463 C 25.06635783 35.52793012 22.96551341 H 25.01851012 36.58647121 22.66665507 H 25.10325877 35.48493504 24.06235807 H 24.13539291 35.04654757 22.63664298 H 28.55510547 32.23659103 24.50098090 H 29.28979000 33.38546511 23.36370770 H 29.72838004 31.67151462 23.29085628 NAME = C14H20O5:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H20O5/c1-17-14-10(5-4-8-19-14)13(16,9-11(14)15)12-6-2-3-7-18-12/h6,10,16H,2-5,7-9H2,1H3/t10-,13-,14-/m0/s1 # SMILES : CO[C@@]12OCCC[C@H]2[C@](CC1=O)(O)C1=CCCCO1 # Smarts: Unknown # Reference code: GETBUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.48747984 19.23599266 28.94230129 H 33.42963751 20.58643539 27.79997189 C 33.91604811 21.18976880 29.83197871 H 34.10376327 20.67725181 30.79138377 H 32.90499659 21.61724201 29.91943528 C 34.92145394 22.28649765 29.62035435 H 34.89064927 23.17124721 30.25302209 H 37.00961017 22.65420093 26.30190587 H 37.69573270 22.60788778 30.87004292 H 39.37918024 22.20607281 30.52959128 H 38.43410399 21.89470293 28.44920995 C 35.86821596 22.22996329 28.66639777 O 36.06851668 21.14433113 27.85002687 C 35.41611173 19.93517399 28.28244057 H 35.50740060 19.24365850 27.43651435 H 35.98332584 19.52426403 29.13618412 C 41.39831175 23.54109110 26.83406756 H 42.26278854 22.87343580 26.92412050 H 41.65995857 24.53967541 27.20889321 H 41.10307079 23.62454547 25.77841391 C 37.03755328 23.60211702 26.86264043 H 36.26639645 24.25942492 26.44140592 C 38.42499684 24.19727218 26.72057021 O 38.83622582 24.85552378 25.79048110 C 39.26604887 23.78444268 27.97040869 O 40.36209772 22.94098165 27.62373101 O 39.67270476 24.99353574 28.56334449 C 40.14283209 24.86106143 29.91906132 H 40.44860869 25.87468170 30.20566083 H 41.03608069 24.21128763 29.93983503 C 39.05101713 24.31700114 30.82597182 H 38.21073286 25.02304013 30.83881019 H 39.43816168 24.23437770 31.85266135 C 38.58916355 22.94474936 30.32463712 C 38.30544639 22.92222855 28.81667913 C 36.86991927 23.33136122 28.37151524 O 36.52210891 24.53637824 29.05921291 H 35.64585294 24.80831650 28.74056839 NAME = C18F20:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18F20/c19-4-1-2(5(20)9(24)8(4)23)14(29,17(34,35)18(36,37)38)16(32,33)15(30,31)13(1,28)3-6(21)10(25)12(27)11(26)7(3)22/t13-,14-/m0/s1 # SMILES : Fc1c(F)c(F)c2c(c1F)[C@@](F)(C(C(F)(F)F)(F)F)C(C([C@@]2(F)c1c(F)c(F)c(c(c1F)F)F)(F)F)(F)F # Smarts: Unknown # Reference code: GETKAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.74688610 33.53798877 24.02537863 C 17.68400734 32.83191947 23.45764512 C 16.37237035 33.12315371 23.82551191 C 16.13312065 34.12324996 24.76610134 C 17.20540860 34.82016897 25.31788872 F 17.92539471 31.86592910 22.56474296 F 15.35547049 32.44710633 23.28808833 F 14.88004598 34.41108975 25.13600823 F 16.90516373 35.76764860 26.22334744 F 18.65747304 37.04048466 23.67359033 F 18.38597801 39.68680753 23.93704739 C 19.70486191 35.33122802 25.58816329 C 19.43888997 36.80017625 25.91588837 C 18.97388584 37.58810124 24.85770973 C 18.83627854 38.96903419 24.96570757 C 19.67195250 38.82831387 27.22145192 C 19.79443212 37.43310722 27.13185483 C 20.31954955 36.64682525 28.33213270 C 19.15221770 36.45919435 29.40053307 C 21.06074758 35.37616552 27.80362177 C 20.22910739 34.51617823 26.82377688 F 19.97315164 33.17514788 23.63360525 F 20.76862732 35.36629055 24.67582231 F 21.30563805 37.36140017 28.99231125 F 18.02996738 36.01293927 28.77912967 F 22.15946135 35.82366726 27.12810439 F 21.50259242 34.60492116 28.82702907 F 20.99446912 33.48600348 26.39115786 F 19.17166604 33.98522244 27.50382344 C 19.37511723 35.54913150 30.66927575 F 18.88545657 37.70246971 29.88596852 F 19.32691171 34.24447077 30.35729494 F 20.54665674 35.82214826 31.26633642 F 18.38049479 35.80305993 31.54321490 C 19.19452833 39.59196909 26.15489850 F 19.08974933 40.91506666 26.27519239 F 20.01741322 39.51240143 28.31611794 NAME = C16H14S4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H14S4/c1-3-7-13(8-4-1)15-11-17-19-20-18-12-16(15)14-9-5-2-6-10-14/h1-10H,11-12H2/b16-15- # SMILES : S1SSSCC(=C(C1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GETKOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.98850012 25.38007209 16.25708831 H 24.34180624 23.84055927 15.57367530 H 22.19584541 24.67999771 16.52082530 S 21.16908084 31.53261218 17.87206181 S 20.17990063 30.34354026 16.54569340 S 20.76391563 30.99720540 14.63794973 S 22.12689171 29.62257549 13.98236957 C 22.98414299 31.08302055 17.75757062 C 23.31912459 29.64069601 17.55133852 C 23.57965759 29.12624152 16.31680397 C 23.79851777 27.66627413 16.11631488 C 22.79425661 26.74580483 16.45202478 C 23.61752186 29.93360758 15.04944055 H 23.36258421 31.44145784 18.72515268 H 23.38699925 31.72590992 16.96865719 H 21.85499367 27.11484119 16.86174915 H 23.69548555 31.01598510 15.18979277 H 24.45252956 29.60792541 14.41283753 C 23.39785854 28.80018920 18.77918938 C 23.60879696 27.23709370 21.11416910 C 22.41144335 27.88299990 20.80508381 C 22.30627148 28.66115806 19.65191241 H 23.68832442 26.62853304 22.01481285 H 21.54817210 27.77831195 21.46253725 H 21.36338053 29.15280718 19.41732684 C 25.19142274 25.81613305 15.37368516 H 26.13274719 25.45792474 14.95671245 C 24.99279305 27.18353605 15.55994146 H 25.78826465 27.88257578 15.29600594 C 24.60065949 28.15296523 19.10823882 C 24.70532564 27.37911613 20.26164719 H 25.46033422 28.26100606 18.44771587 H 25.64868386 26.88565662 20.49584861 NAME = C7H6Cl2O:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2 # SMILES : OCc1ccc(cc1Cl)Cl # Smarts: Unknown # Reference code: GEVDAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.03688168 50.82121841 47.04007618 C 43.09810226 50.09610064 46.30851486 H 42.80297061 49.09865180 46.62495554 C 42.54903875 50.67654402 45.16637109 Cl 44.72449661 50.06750414 48.45791991 O 45.57596028 54.25881086 47.10737045 H 44.79311463 54.72604039 47.43814836 C 44.44136531 52.11170833 46.66997926 C 42.93066784 51.95305053 44.75718254 H 42.49961455 52.39082993 43.85917878 C 43.87055317 52.65136003 45.51257617 H 44.18673495 53.64625039 45.20031147 C 45.46326247 52.88873688 47.47631927 H 46.46287759 52.45540489 47.31815969 H 45.24422952 52.77844884 48.55153537 NAME = C11H9ClN4O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H9ClN4O2/c1-15(8-4-2-6-13-10(8)12)9-5-3-7-14-11(9)16(17)18/h2-7H,1H3 # SMILES : Clc1ncccc1N(c1cccnc1N(=O)=O)C # Smarts: Unknown # Reference code: NUHKIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.83173145 14.31663151 18.29116300 H 11.37864554 13.33217162 18.50164178 H 11.86168404 14.45811486 17.20777275 C 12.31582579 14.21754665 21.08218023 H 11.69114835 14.08043498 23.13880446 H 11.20215990 15.10757683 18.71755258 C 13.37990368 14.46001934 20.18660506 N 13.19436194 14.41664497 18.81206491 C 14.22591256 13.96400302 17.94823452 C 14.93442434 12.78922824 18.22054079 H 14.70230882 12.22673465 19.12500570 C 15.93032261 12.35921790 17.34856653 H 16.49977768 11.45387901 17.55165326 C 16.17566277 13.11426094 16.20544730 H 16.94266510 12.82090165 15.48673677 N 15.50455134 14.23923551 15.91979924 C 14.58064513 14.65105058 16.76480184 C 12.51883298 14.26813730 22.45579648 C 13.79407737 14.54109975 22.94676302 H 14.00465382 14.58108783 24.01586185 C 14.60938204 14.76794138 20.82707829 N 15.82092699 15.17317343 20.04376550 O 15.69713266 16.16621275 19.32663392 O 16.84131039 14.51223975 20.19782855 Cl 13.77804365 16.14765856 16.36510465 N 14.82254672 14.78170421 22.12633597 NAME = C16H14O:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H14O/c17-13-16(15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,12-13H,11H2/b16-12- # SMILES : O=C/C(=C/Cc1ccccc1)/c1ccccc1 # Smarts: Unknown # Reference code: GEVREE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.29950080 45.26237016 45.03020176 H 43.14477063 45.55994593 42.84327776 C 43.71682522 49.29800075 36.91869003 H 43.77290588 48.90919909 35.90209794 C 43.57113876 50.29658364 39.54173146 C 44.69973369 50.54047493 38.74465433 C 44.77318066 50.04374241 37.44352750 C 42.58376620 49.06071450 37.69918426 C 42.50682717 49.56140133 38.99790916 C 42.39404188 51.72508214 41.31157776 O 41.48309869 52.08645572 40.58941014 C 43.49713688 50.81077530 40.92904906 C 44.36212556 50.48279072 41.91783369 C 45.17346215 48.30328624 42.75199438 C 43.89490897 46.28121499 43.16789129 C 44.20536947 47.37012435 42.35503183 H 41.75137763 48.48616776 37.29290968 H 41.61659445 49.38102134 39.59913946 H 42.45991216 52.07494883 42.37440359 H 44.18306812 50.93349732 42.90096113 H 43.69440171 47.50095576 41.39941191 H 45.65620625 50.24486242 36.83692318 C 45.48336385 49.49243724 41.85860197 C 45.81433132 48.12912605 43.98313437 C 45.50264195 47.04056669 44.80040035 H 45.51842609 51.13837795 39.14648999 H 46.41432541 49.96950691 42.20219034 H 45.64712213 49.15504891 40.82716636 H 46.57015082 48.84866601 44.30294022 H 46.01414487 46.91597360 45.75494665 NAME = C15H18O3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H18O3S/c1-18-15(11-6-3-2-4-7-11)12-8-5-9-13(15)14(12)10-19(14,16)17/h2-4,6-7,12-13H,5,8-10H2,1H3/t12-,13+,14-,15+ # SMILES : CO[C@]1(c2ccccc2)[C@H]2CCC[C@@H]1[C@@]12CS1(=O)=O # Smarts: Unknown # Reference code: GEYQAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.54630333 30.66128437 36.30229596 H 18.14015727 32.54448868 37.16366518 H 18.29391342 32.54843444 39.00417673 S 19.66242548 34.31624502 37.96877775 O 19.61050625 35.02379008 36.69582182 C 21.09732802 32.07557343 36.75267966 C 20.61347666 30.62737813 36.57196948 C 20.83276244 29.77658363 37.84484851 C 20.87181552 30.60849611 39.14839201 C 21.29967754 32.05747773 38.88789142 C 20.29875203 32.68821837 37.90985470 C 22.33745867 32.19244964 37.72167114 C 23.51251951 31.25402387 37.61139260 C 23.93875487 30.75422063 36.37442556 C 25.06060536 29.92837544 36.28701022 C 25.77369424 29.59381244 37.43846472 C 25.36772269 30.10138217 38.67512170 C 24.24999309 30.92962330 38.75821164 H 21.12176606 32.63331921 35.80832393 H 21.12481155 30.15725035 35.72104599 H 21.78865951 29.24777742 37.74608579 H 20.06122806 28.99857551 37.91508128 H 19.88429848 30.62826350 39.63453172 H 21.55589126 30.13672666 39.86712756 H 21.52945710 32.62165472 39.80014996 H 23.39092202 31.01504084 35.46846198 H 25.37905006 29.54768179 35.31652908 H 26.64687753 28.94499742 37.37282253 H 25.92627316 29.85222775 39.57744253 H 23.94738421 31.33753161 39.72311818 O 19.79282115 35.02468428 39.23328888 O 22.79431543 33.55096169 37.82084472 C 23.48423423 34.06104290 36.68453582 H 23.70288963 35.10884374 36.91547186 H 22.86407934 34.02529430 35.77365601 H 24.42851948 33.52397426 36.50026289 NAME = C15H15NO2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H15NO2S/c1-8-2-4-9(5-3-8)19(17,18)15-10-6-11-13(14(11)15)12(10)7-16/h2-5,10-15H,6H2,1H3/t10-,11+,12+,13+,14+,15-/m1/s1 # SMILES : N#C[C@@H]1[C@@H]2[C@H]3[C@@H]2[C@@H]([C@@H]1C3)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: GEZROS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.38374885 33.48057003 23.81401319 H 15.49409309 31.77494733 24.28534922 H 14.63262345 32.91684393 25.32353059 C 17.78799807 33.88695994 24.85227732 H 17.62839593 34.33703793 23.87154801 H 19.75033990 34.77402815 25.10510247 H 23.57576525 30.77047191 24.85464798 H 23.92515065 33.41986724 24.76055685 H 21.45913963 32.39982473 24.87719469 S 20.70962386 33.85922526 27.66018139 O 20.46735405 33.71545567 29.08907380 O 21.29858562 35.07942651 27.12693977 C 19.17468654 33.56578433 26.79143685 C 18.18934070 32.76728787 27.37775262 C 17.00509987 32.53258769 26.68583049 C 16.78603009 33.08257983 25.41240351 C 18.98053224 34.13206861 25.53114332 C 21.69907556 32.40676640 27.15872707 C 23.09717914 32.31116363 27.82034124 C 23.57748970 30.98111706 27.14729756 C 23.35721863 31.42328767 25.69441658 C 23.55743144 32.92359265 25.65343967 C 22.15187207 32.35330842 25.71213101 C 23.92959297 33.36576014 27.06074146 C 24.95476056 30.62208282 27.45790480 N 26.05504035 30.33712573 27.70275939 H 18.34718950 32.35925174 28.37549256 H 16.22938999 31.91853401 27.14581435 H 21.05612347 31.56008015 27.44368655 H 23.12138373 32.33166474 28.91196844 H 22.93065095 30.13519423 27.42704576 H 25.00276763 33.26027284 27.26910424 H 23.61540916 34.39073967 27.28352793 NAME = C18H18N2O:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H18N2O/c21-18-19-13-7-12-16(19)17(14-8-3-1-4-9-14)20(18)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-,17+/m1/s1 # SMILES : O=C1N2CCC[C@@H]2[C@@H](N1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GIDQAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.51275232 22.47411062 24.96795548 C 17.66813671 22.02796300 26.48500718 C 18.20056521 20.77718718 26.79350874 C 19.39482734 20.38325094 26.18687794 H 16.73943894 22.35978150 26.94945205 H 17.69522849 20.12036286 27.50071286 H 19.82963999 19.41083274 26.41921658 C 19.76262593 24.74267376 23.91178595 C 19.09019663 26.74853678 25.26131752 C 19.86850059 25.58962096 25.16343003 H 20.10309154 25.86519559 22.07231819 H 18.71992325 24.79044702 23.54862831 H 18.38270267 26.98979079 24.46514920 H 17.87574194 23.84398640 25.36622787 C 19.20585760 27.59270160 26.36561633 H 18.59344491 28.49227961 26.42746613 O 21.48943041 21.82447864 22.84968918 C 20.05627407 21.21712956 25.28887619 H 20.98232721 20.90248752 24.81823891 N 21.10099223 23.99187296 22.11473004 N 20.16737736 23.34529928 24.06896141 C 22.37722780 24.18185255 21.40791346 C 22.86361296 25.58809025 21.85010625 C 22.01883829 25.92367199 23.09218894 C 20.68506860 25.23555285 22.76330876 C 20.97553859 22.92275105 22.99828191 H 22.23205771 24.12323300 20.32134785 H 23.05680260 23.37009575 21.69939985 H 23.93994437 25.60221800 22.05780622 H 22.67564003 26.32174536 21.05356896 H 22.45906652 25.47527367 23.99428906 H 21.91552163 27.00009472 23.27242569 C 20.09669103 27.27851133 27.39335098 C 20.86672773 26.11726041 27.30800265 C 20.75556952 25.27859523 26.19927710 H 20.18347670 27.93126875 28.26167367 H 21.55488511 25.85838858 28.11263746 H 21.34775049 24.36547937 26.14267850 NAME = C11H9N3O7S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H9N3O7S/c1-2-20-11(15)10(7-12)13-21-22(18,19)9-5-3-8(4-6-9)14(16)17/h3-6H,2H2,1H3/b13-10+ # SMILES : CCOC(=O)/C(=N/OS(c1ccc(cc1)N(=O)=O)([O])[O])/C#N # Smarts: Unknown # Reference code: GIFTEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.16359038 51.88271220 49.77534320 H 39.65813137 52.41735866 48.97493524 N 39.34494708 49.77492032 48.75815077 O 38.80884473 50.45977022 47.88838981 O 39.30562598 48.54703184 48.82507782 C 41.49562187 51.80696923 51.76985508 C 40.87279738 52.55466771 50.76652817 H 40.93991185 53.63996517 50.76961820 C 41.43123129 50.41167413 51.81221966 H 41.93382420 49.86489750 52.60756283 C 40.72570146 49.74272330 50.81673366 H 40.64995709 48.65825365 50.79994119 O 41.13578638 52.89761947 54.21411050 N 40.16278075 53.71131196 53.68443594 C 39.21764028 53.97458942 54.52867080 C 39.18791986 53.49387727 55.87295417 N 39.16559489 53.09076024 56.96496330 C 38.09978358 54.84246496 53.99181228 C 35.26451147 56.14278736 55.87329053 H 34.90407661 55.18205639 56.26119335 H 34.39229375 56.76574812 55.63576050 H 35.83845168 56.64364759 56.66263561 C 36.09814993 55.95216006 54.62744454 H 36.48019528 56.90052615 54.22534367 H 35.54763099 55.44345836 53.82412132 O 37.24239686 55.12032737 54.98812740 O 38.01386333 55.20951145 52.84341905 S 42.38673328 52.65637708 53.05194595 O 42.80716860 53.94750869 52.58296185 O 43.24192029 51.74956821 53.76488206 NAME = C10H7N3O6S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H7N3O6S/c14-12(15)7-3-4-9(8(6-7)13(16)17)20(18,19)10-2-1-5-11-10/h1-6,11H # SMILES : O=N(=O)c1cc(ccc1S(=O)(=O)c1ccc[nH]1)N(=O)=O # Smarts: Unknown # Reference code: WAMDOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.98404223 29.14602907 18.81104469 C 32.33845956 28.31804156 19.99303573 C 33.62775064 27.80602669 20.10381238 H 34.35641824 28.00874685 19.32283639 S 33.49741860 25.71152380 23.58430002 O 34.63353910 24.95045406 23.08240306 O 32.30215579 25.06767717 24.08105748 O 30.75464483 27.70061439 24.13431506 O 29.65677392 26.45513525 22.70308217 N 35.51172797 26.98022802 24.85107235 N 30.61984920 27.11956180 23.06095155 C 34.14637194 26.79572767 24.77871695 C 33.54523876 27.59952904 25.74190022 C 34.58794574 28.27024746 26.41594552 C 35.79058613 27.86256992 25.84983305 C 32.99166922 26.78339792 22.21266707 C 31.70374309 27.31282682 22.05918243 C 31.35910735 28.07057530 20.94684923 C 33.94006575 27.02836622 21.21316795 H 32.47948380 27.68163412 25.91312560 H 34.48142704 28.97510980 27.23256809 H 36.81282589 28.12730436 26.09417475 H 36.17294490 26.43895986 24.30512149 H 30.35334800 28.46384916 20.81677959 H 34.92458982 26.57468198 21.30991648 O 30.83563460 29.58317433 18.75213775 NAME = C18H16N2OS:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16N2OS/c1-13-17(16(21)14-9-5-3-6-10-14)22-18(19-13)20(2)15-11-7-4-8-12-15/h3-12H,1-2H3 # SMILES : CN(c1nc(c(s1)C(=O)c1ccccc1)C)c1ccccc1 # Smarts: Unknown # Reference code: GIKJOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.33379836 25.17874058 22.43068841 C 17.55532159 25.43122001 21.09541493 C 16.11696915 25.36377752 21.52668112 C 13.81551785 25.98839063 21.08165579 C 15.16629470 26.04239159 20.74995260 C 20.65807542 25.12135542 20.61183725 O 17.82699981 25.40650287 19.88835318 H 15.50964159 26.60777080 19.88416826 H 21.70338238 24.85945982 20.80845179 H 20.62765910 25.98133882 19.92750370 H 20.14815258 24.30411946 20.08938183 S 18.29984301 25.98271246 23.77968308 C 20.02560000 26.00603748 24.05288406 C 19.98261333 25.45626588 21.90175990 C 18.60520854 25.54887927 22.10324806 C 22.01951482 25.97900714 25.43033778 C 19.81188892 26.57251493 26.41839380 C 18.30564695 27.20964031 28.69574751 C 19.22176289 26.15742367 28.73101766 C 19.96859099 25.83319521 27.59941976 C 15.68503473 24.59968242 22.62049204 C 14.32789802 24.52588840 22.93693795 C 13.39268352 25.22868055 22.17650030 N 20.75888294 25.70081077 22.99350169 N 20.59067128 26.25687483 25.27302603 H 22.38052689 26.51271744 26.31491667 H 22.22050720 24.90194259 25.54066323 H 22.55031908 26.33049681 24.54024646 H 19.35031173 25.57399092 29.64253325 H 20.66626626 24.99716535 27.62811825 H 16.40627206 24.03304867 23.20907942 H 14.00083537 23.91353986 23.77730208 C 18.90740265 27.64353130 26.39057692 C 18.15247425 27.94874024 27.52119772 H 18.81083850 28.24493646 25.48810910 H 17.45362860 28.78421220 27.48725045 H 17.71922195 27.45654434 29.57992200 NAME = C8H22Cl2N2Si3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C8H22Cl2N2Si3/c1-13(2,3)11-7-8-12(14(4,5)6)15(11,9)10/h7-8H2,1-6H3 # SMILES : C[Si](N1CCN([Si]1(Cl)Cl)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: GIMPUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 134, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.37256267 24.96312683 38.22025670 H 40.22189164 24.71788971 36.46488943 H 42.70755095 25.07980565 34.61902411 Si 44.34755000 26.49565279 39.44632500 Si 46.21930884 25.59998830 41.84601708 Si 42.47579116 25.59998830 37.04663292 N 45.15707522 25.37813578 40.46007818 N 43.53802478 25.37813578 38.43257182 H 45.34412578 23.25550507 40.32345788 H 43.35097422 23.25550507 38.56919212 H 43.73952752 23.82082218 40.84922794 H 44.95557248 23.82082218 38.04342206 C 44.58730580 24.04056483 40.17584747 C 44.10779420 24.04056483 38.71680253 H 47.59302415 23.53744331 41.44404963 H 41.10207585 23.53744331 37.44860037 C 45.34647561 24.96633514 43.38803199 C 43.34862439 24.96633514 35.50461801 H 45.08930097 23.90135766 43.30087452 H 43.60579903 23.90135766 35.59177548 H 45.98754905 25.07980565 44.27362589 H 44.41761330 25.52550454 43.56615740 H 44.27748670 25.52550454 35.32649260 C 47.79527440 24.61026714 41.56904408 H 48.32253733 24.96312683 40.67239330 H 48.47320836 24.71788971 42.42776057 Cl 45.64542496 27.77855194 38.45503710 Cl 43.04967504 27.77855194 40.43761290 C 46.62710957 27.42034916 42.03272526 C 42.06799043 27.42034916 36.85992474 H 45.72758930 28.03228676 42.18041966 H 42.96751070 28.03228676 36.71223034 H 47.26910860 27.55066173 42.91573392 H 41.42599140 27.55066173 35.97691608 H 47.16851611 27.81153416 41.16213491 H 41.52658389 27.81153416 37.73051509 NAME = C13H12N4O3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H12N4O3/c1-20-11(18)6-10-13(19)16-15-12-8-4-2-3-5-9(8)14-7-17(10)12/h2-5,7,10H,6H2,1H3,(H,16,19)/t10-/m1/s1 # SMILES : COC(=O)C[C@@H]1C(=O)NN=c2n1cnc1c2cccc1 # Smarts: Unknown # Reference code: GINZAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.79123604 27.01776251 32.16256189 N 31.08910024 28.78293219 32.84155086 N 31.87500787 30.68267548 31.63789812 O 33.00905408 27.61117332 30.06757133 O 29.73504977 29.24021948 29.88775639 O 29.81461876 30.53197186 28.02253144 C 31.12474241 30.06372759 32.64874454 C 32.47060465 29.89793441 30.54126070 H 33.53833667 30.16407230 30.47272594 C 32.45594561 28.39637505 30.83309467 C 31.84721746 30.19493641 29.16678620 H 32.34624383 29.54706923 28.43005096 C 30.35925579 29.92146038 29.10145812 C 28.40117753 30.29699653 27.83522620 H 27.83474458 30.65778814 28.70211589 H 28.13132829 30.85756602 26.93661430 H 28.20509113 29.22675793 27.69777755 C 30.38927533 30.97378793 33.51937466 C 29.49034878 30.50095659 34.48689158 H 29.33582426 29.42709140 34.57565835 H 28.11660380 31.02136000 36.05531447 N 31.49158494 32.89225625 32.44279236 C 30.60573489 32.36622483 33.38256000 C 32.04615394 32.05052872 31.63849164 H 32.73181543 32.42025084 30.87052560 H 32.04363629 31.22897115 28.85569469 C 28.81547027 31.39530368 35.30762245 C 29.02967899 32.77576755 35.17669383 H 28.49861996 33.47274484 35.82475529 C 29.91705206 33.25627704 34.22376472 H 30.10455989 34.32220814 34.10080561 NAME = C14H10N2O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10N2O2/c17-13-11-3-1-2-4-12(11)14(18)16(13)9-10-5-7-15-8-6-10/h1-8H,9H2 # SMILES : O=C1N(Cc2ccncc2)C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: NUNBOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.92875139 52.73245005 47.72200365 C 42.19485298 50.89020071 46.58744167 H 41.68013294 51.26196355 45.70182378 C 42.71267964 49.58924631 46.58398263 H 42.59262549 48.96945841 45.69581435 C 43.38025054 49.07331960 47.70234137 H 43.78726314 48.06289758 47.70991890 N 41.39346180 49.81373136 55.07770391 N 43.98225072 50.83678465 50.86251780 O 43.01255029 52.93284140 50.54723491 O 44.71573724 48.64840253 50.53640578 C 41.47694530 51.07392056 54.62800400 C 42.44170245 51.51344966 53.72085523 H 42.45350904 52.55013811 53.38345564 H 40.73064751 51.77157714 55.01612460 C 43.38508702 50.59909897 53.24392093 C 43.30648801 49.28167663 53.70428982 H 44.01266386 48.52832884 53.35434890 C 42.30178925 48.94463567 54.61188995 H 42.22220515 47.92130972 54.98711232 C 44.43641088 51.01398492 52.23618611 H 44.68965534 52.07446689 52.35825590 C 43.28507685 51.81980637 50.13581671 C 42.98822074 51.19901969 48.81276907 C 43.50508171 49.90000691 48.80935991 C 44.14921781 49.64666744 50.13024144 H 45.34451875 50.41004546 52.35581329 NAME = C16H14Cl2N2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H14Cl2N2/c17-13-1-3-15-11(7-13)9-20-6-5-19(15)10-12-8-14(18)2-4-16(12)20/h1-4,7-8H,5-6,9-10H2 # SMILES : Clc1ccc2c(c1)CN1CCN2Cc2c1ccc(c2)Cl # Smarts: Unknown # Reference code: GISBOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.73102508 17.82437252 19.57944420 H 18.34473323 16.62994772 17.64272852 H 18.64484218 17.05441501 15.00526413 H 18.92076987 19.07629595 13.56660134 Cl 17.81378299 19.95919284 21.45689368 C 19.08895144 19.15160346 20.58327745 N 22.21947644 17.21334091 18.51232991 N 20.23248052 16.16766258 16.85753922 C 21.12059646 17.83769100 19.18069321 C 21.40932630 18.90065443 20.04813926 H 22.45277539 19.18541032 20.18405883 C 19.77652135 17.44642680 18.99931361 C 19.34998743 16.36901265 18.00535203 H 19.24398649 15.39644252 18.51387856 C 20.48067602 17.33888389 16.07604611 C 19.51980656 17.69459733 15.11900936 C 19.67239846 18.81376510 14.30845141 C 20.82427462 19.58760246 14.44924183 C 21.78675852 19.26315334 15.39978668 H 22.66066497 19.90480304 15.51709919 C 21.62643285 18.14868331 16.23120706 C 22.67993574 17.90286671 17.30846841 H 23.52214379 17.32174175 16.89773941 H 23.09884092 18.87938334 17.59319223 C 22.15933031 15.76085206 18.38464508 H 21.68808077 15.37104582 19.29709863 H 23.18488039 15.35394876 18.36660934 C 21.38479045 15.31484606 17.13049150 H 22.02890642 15.33993434 16.24105149 H 21.04706811 14.27005437 17.23997382 C 20.40983491 19.56889448 20.74618447 H 20.64813321 20.38998188 21.41941701 Cl 21.05273166 20.98900036 13.43666379 NAME = C9H15NO2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H15NO2/c11-8-5-4-7-3-1-2-6-9(7,12)10-8/h7,12H,1-6H2,(H,10,11)/t7-,9-/m0/s1 # SMILES : O=C1CC[C@H]2[C@@](N1)(O)CCCC2 # Smarts: Unknown # Reference code: NUNJAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.77036628 25.31342910 13.21949618 C 17.96691891 24.13784555 14.16851207 H 16.96619197 23.78824527 14.45093148 H 18.40856968 23.33286471 13.55825324 C 18.85781790 24.42045729 15.38076722 H 19.14849262 23.47806775 15.86740649 H 18.30202299 24.98826424 16.14703980 C 21.14566565 25.40973549 16.04773245 H 21.43579328 24.43337720 16.46447304 H 20.69728369 25.98760692 16.87086973 H 22.89451144 25.49124167 14.77976048 C 20.10042275 25.19651557 14.94922674 H 20.58026193 24.62533767 14.13330819 N 18.69891383 26.32762105 13.29095504 H 18.49368557 27.11294592 12.67537446 O 19.16705528 27.46144037 15.32354556 H 18.32549672 27.09946505 15.64399013 C 22.37873193 26.14378694 15.50524467 H 23.09656544 26.33010106 16.31718047 C 22.00306437 27.46531050 14.82237528 H 21.63580497 28.17875849 15.57434215 H 22.89157470 27.92035044 14.36128443 C 20.92002369 27.26449276 13.75610792 H 21.30457747 26.65423583 12.92512235 H 20.60389709 28.23175265 13.33683813 C 19.68956552 26.55347540 14.33107360 NAME = C9H15NO3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H15NO3/c11-8-5-4-7-3-1-2-6-9(7,10-8)13-12/h7,12H,1-6H2,(H,10,11)/t7-,9+/m0/s1 # SMILES : OO[C@@]12CCCC[C@H]2CCC(=O)N1 # Smarts: Unknown # Reference code: NUNJEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.32321777 26.16025169 22.30034832 O 21.78149900 27.42614866 22.88334279 N 19.44017013 26.21972109 23.78455811 H 19.64972948 26.93241387 24.47999113 C 18.21746806 26.39719780 23.17193857 C 17.86306392 25.42266718 22.06004499 H 17.13183098 24.72593192 22.49990155 H 17.30885300 25.99382188 21.30527051 C 19.04500741 24.66870376 21.44210360 H 18.68124642 23.79570174 20.88014123 H 19.55876446 25.31826192 20.72191393 C 19.49226240 23.11686371 23.43210759 H 19.24958089 22.23909076 22.81443853 H 18.54279424 23.45446958 23.87614837 C 20.45288399 22.73338772 24.55924533 H 21.36011181 22.27091337 24.13436912 C 21.45995410 25.04048541 24.48107142 H 21.70583635 25.94242089 25.06018338 C 20.55105524 25.43290917 23.30783954 C 20.05418498 24.21050819 22.50489151 H 20.94261613 23.80470446 21.99549158 H 19.98936090 21.97340009 25.20476626 C 20.84436880 23.96467724 25.37893435 H 21.55876028 23.69529480 26.17015592 H 19.95352852 24.36928490 25.88532257 H 22.74110326 27.25661970 22.91901861 H 22.40288206 24.66817664 24.05086992 NAME = C10H8O4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H8O4/c1-10-9(11)12-8(14-10)6-4-2-3-5-7(6)13-10/h2-5,8H,1H3/t8-,10-/m0/s1 # SMILES : O=C1O[C@H]2O[C@]1(C)Oc1c2cccc1 # Smarts: Unknown # Reference code: NUNKEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.87164692 42.96238323 40.63110026 O 46.67720388 45.75405587 40.21066066 O 46.85608980 43.24474178 38.21212887 O 48.93568540 43.30162777 39.31373775 C 46.93268121 42.70546464 40.53827851 H 47.03176170 41.64265469 40.29025957 H 47.43133652 42.90950743 41.49192088 C 47.51811577 43.62761793 37.06847353 C 46.90893467 43.38811479 35.83814088 C 47.57217085 43.76436611 34.67065138 H 47.09533905 43.58425319 33.70746634 C 48.83407617 44.36417245 34.72076604 H 49.34267315 44.64943065 33.80132801 C 49.43954124 44.59189608 35.95637958 H 50.42651280 45.05365746 36.01198740 C 48.78667985 44.22927369 37.13271504 C 47.54887003 43.53603444 39.45208643 C 47.51398562 45.07834897 39.67970722 O 48.67905937 45.56439713 39.14160286 C 49.33184471 44.41978785 38.51257552 H 50.41445162 44.55972550 38.58216748 NAME = C17H16O3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16O3S/c1-11-9-12(2)16-15(10-11)17(13(3)20-16)21(18,19)14-7-5-4-6-8-14/h4-10H,1-3H3 # SMILES : Cc1cc(C)c2c(c1)c(c(o2)C)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: GIZGIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.65692068 30.25521419 36.56683284 H 32.75629786 29.71767701 36.85824527 C 33.99032200 30.41849736 35.22239167 C 35.18412367 31.08626565 34.86972404 H 35.42614704 31.19904629 33.81065414 C 35.69629342 31.42186248 37.13493462 C 33.09031789 29.88154601 34.13863786 H 32.21878124 29.36845517 34.56234006 H 33.62150992 29.16521595 33.49552864 H 32.72254835 30.68816864 33.48775890 S 33.28736044 30.24935124 40.06284193 O 33.82766191 30.11653721 41.40719071 O 32.62866863 29.12865250 39.41373934 C 34.55784398 30.82030869 38.98636888 C 35.70956683 31.47958247 39.34917196 C 32.14647122 31.63165143 40.06569108 C 31.12740175 31.68212450 39.11283408 H 31.01032542 30.86509100 38.40340638 C 30.26296390 32.77680812 39.10185011 H 29.46140722 32.82458504 38.36518615 C 32.31007000 32.64993218 41.00794072 H 33.10070719 32.57399305 41.75299049 H 35.73001088 31.45304664 41.46987133 C 30.42021647 33.80371587 40.03485518 H 29.74152023 34.65637492 40.02340933 C 31.43929035 33.73817142 40.98880103 H 31.55241207 34.53459177 41.72399873 C 36.07932310 31.60572069 35.80785800 C 37.35300426 32.30633724 35.43308974 H 37.37429132 33.33397441 35.82317320 H 37.46763965 32.35095261 34.34389642 H 38.23006278 31.79084253 35.84980151 O 36.41773962 31.84611375 38.23355560 C 36.30929682 31.87279017 40.64339087 H 36.33953535 32.96868446 40.73587382 H 37.34387870 31.50867736 40.71089101 NAME = C12H15NO2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H15NO2/c1-2-10(8-14)13-7-9-5-3-4-6-11(9)12(13)15/h3-6,10,14H,2,7-8H2,1H3/t10-/m0/s1 # SMILES : CC[C@H](N1Cc2c(C1=O)cccc2)CO # Smarts: Unknown # Reference code: GODBUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.61379866 24.04871822 29.13046742 C 33.75562360 22.92496610 30.96425169 H 32.95014565 22.23727060 30.70301024 C 34.43619839 22.81766581 32.17264019 C 34.26396021 21.83776213 33.30110481 H 34.44787246 20.80183884 32.96723748 H 33.24581536 21.87602505 33.72710938 C 34.38234385 21.91860445 36.56416878 H 34.66864158 21.45046488 37.51890842 H 33.45664610 21.41066768 36.24469059 C 34.11392537 23.40794903 36.77567572 H 33.34111384 23.56270118 37.53977810 H 33.76934538 23.88887045 35.85044234 C 35.16655548 24.83374150 30.40640148 C 35.46532466 23.70515751 32.49078578 C 35.84659771 24.72241207 31.61983005 H 36.65362569 25.40244308 31.89173579 C 36.00680490 23.36295445 33.83310345 O 36.90307022 23.91560412 34.46175554 N 35.26631264 22.27053459 34.26057935 O 36.77568229 19.91232391 34.44798601 H 36.97967084 18.96582783 34.43293758 C 35.73889574 20.13165258 35.40346283 H 36.01388197 19.73429371 36.39605996 H 34.80225100 19.62740091 35.09496092 C 35.50437912 21.63641327 35.54594568 H 36.43702911 22.10190121 35.90165571 H 35.02282093 23.93460071 37.09527075 H 35.43866897 25.61797922 29.70013911 NAME = C12H11ClN4O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H11ClN4O4/c1-2-21-12(18)8-6-15-16(11(8)14)9-4-3-7(13)5-10(9)17(19)20/h3-6H,2,14H2,1H3 # SMILES : CCOC(=O)c1cnn(c1N)c1ccc(cc1N(=O)=O)Cl # Smarts: Unknown # Reference code: GOLHEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.01738053 39.63710011 26.11605038 C 34.31868826 39.70980722 25.35617286 N 35.67019628 39.77585688 25.96213938 O 35.87191153 39.05268001 26.93538546 O 36.49491692 40.49920778 25.41117577 C 34.25762734 39.53359044 23.97874432 H 35.17398868 39.53551110 23.39315089 C 33.01424637 39.33204281 23.38320367 Cl 32.92130393 39.07496201 21.67097885 C 31.84636348 39.33843511 24.14914088 C 31.92571907 39.57065906 25.51919860 C 33.16212153 39.75358558 26.14779788 N 33.22612589 40.05101269 27.52251268 C 33.05146541 40.04902719 29.72846168 C 32.69077370 39.35130565 28.56705739 N 31.92398861 38.22802977 28.45109733 H 31.76423926 37.79412145 29.36324043 H 32.13359429 37.59288684 27.68812071 C 32.70733171 39.59228379 31.05927273 O 32.05956700 38.56917684 31.28519797 O 33.18892280 40.41035899 32.03042454 C 32.88462373 40.03498676 33.39982489 H 33.73010900 40.42705411 33.97804208 H 32.87122133 38.94024410 33.47135243 C 31.56820171 40.63673693 33.85915666 H 31.40572296 40.40447635 34.92081781 H 30.72700614 40.22495791 33.28826715 N 33.94238769 41.16115309 27.94617468 C 33.81954178 41.15004472 29.26092460 H 34.28311000 41.93416825 29.85039942 H 31.57345538 41.72834334 33.74495802 NAME = C6H13Cl3N3O2P:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C6H13Cl3N3O2P/c1-11(2)15(14,12(3)4)10-5(13)6(7,8)9/h1-4H3,(H,10,13,14) # SMILES : O=C(C(Cl)(Cl)Cl)NP(=O)(N(C)C)N(C)C # Smarts: Unknown # Reference code: NUQCIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 133, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.14641541 30.43157194 38.50219940 H 24.56979655 31.36038976 38.54713408 H 24.79022234 29.75993271 39.30269934 H 24.95685510 29.94582556 37.53390937 C 27.39274543 29.49968298 38.62038831 H 27.30480041 28.99906616 37.64524042 H 27.07579074 28.79595070 39.40859282 H 28.45025773 29.72918312 38.79709509 C 30.50932418 33.70071527 38.17014966 Cl 31.21270126 32.16951249 37.52199083 Cl 29.86651688 34.66364546 36.79079656 N 28.56726096 32.33037866 38.86272686 C 25.96627628 33.82129292 38.02243383 H 26.28289032 33.10411587 37.25691412 H 26.60261889 34.71907453 37.94557275 H 24.92693039 34.11360724 37.80835470 H 28.88829403 31.75512704 38.08866334 P 27.06443934 31.95098213 39.66083144 C 29.28510139 33.45163354 39.13970833 O 27.23473470 31.64222398 41.09575741 O 29.01949628 34.27605292 39.99079124 N 26.04703618 33.21851805 39.34836138 C 25.61095321 34.07029588 40.45419833 H 26.17806108 35.01415585 40.47406247 H 25.77689502 33.54609617 41.39987792 H 24.53866179 34.29500533 40.34784618 Cl 31.76565182 34.60410104 39.01224593 NAME = C6H6FNO2S:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10) # SMILES : Fc1ccc(cc1)S(=O)(=O)N # Smarts: Unknown # Reference code: WEBWUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.41336660 47.12452820 42.97350583 H 45.44666833 47.08553271 43.47331433 C 47.57704365 46.77173503 43.65341573 C 48.79332129 46.86620578 42.98381278 C 48.89124422 47.30762591 41.66765663 N 44.45164942 46.58807043 40.02688124 H 44.18305966 45.86485374 40.69295151 H 45.09590696 46.24461671 39.31568890 H 47.55353522 46.43790051 44.68925201 S 44.99040796 47.98284442 40.76845170 C 47.72322427 47.65878152 40.99445591 H 47.76434639 48.03101615 39.97189743 O 45.35362256 48.87714499 39.69210528 O 43.98530433 48.30918153 41.75509697 H 49.86778170 47.38162026 41.19240739 F 49.92515234 46.52600138 43.64110563 NAME = C16H16O5:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H16O5/c1-11-4-3-5-13(10-11)16-20-18-15(19-21-16)12-6-8-14(17-2)9-7-12/h3-10,15-16H,1-2H3/t15-,16- # SMILES : COc1ccc(cc1)[C@@H]1OO[C@H](OO1)c1cccc(c1)C # Smarts: Unknown # Reference code: GUCLIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.96818113 59.42242501 69.34566353 H 56.98370509 58.99944648 69.15067286 C 58.85206824 59.69207203 68.31323759 H 58.56650988 59.48081363 67.28415524 C 60.11815950 60.23788998 68.58400723 C 60.47252962 60.50447217 69.90740863 C 59.59302812 60.23815734 70.95609062 H 59.89724634 60.45645344 71.97706444 C 57.70708781 59.64620830 72.98221785 H 58.57869328 59.05897108 73.31136797 H 56.82571241 59.33520144 73.55112766 H 57.89675048 60.71625059 73.16090107 O 57.39255887 59.39261778 71.61503067 O 60.43739662 61.46074235 66.60312363 H 61.25633620 60.12295881 62.21910361 C 63.10596738 60.80682890 61.34639865 C 62.70283817 60.50487579 59.92730278 H 61.68409911 60.10230852 59.87588353 H 63.37913175 59.76820129 59.47041087 C 61.07619718 60.53152468 67.47511220 C 61.66174058 60.53596504 64.85196548 H 60.70440263 60.11139110 64.50905420 C 62.61679471 60.82732081 63.73329546 C 62.24209492 60.54908320 62.41433634 O 62.30477689 59.60896418 65.72080212 O 61.32466346 59.30226131 66.79769996 C 64.36509015 61.35532113 61.63424215 H 65.05579877 61.56521526 60.81551318 H 62.74031885 61.40833271 59.30218593 H 61.45286601 60.92807793 70.12796080 H 62.03183444 60.95572170 67.82337343 C 64.74607739 61.63550125 62.94551959 H 65.72928094 62.06147489 63.14499924 C 63.87610958 61.37379542 64.00305884 H 64.16522331 61.58955087 65.02985931 O 61.41789055 61.76613300 65.52622764 NAME = C18H12O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18H12O2/c1-2-6-13-14(7-3-1)16(18-9-5-11-20-18)12-15(13)17-8-4-10-19-17/h1-12H # SMILES : c1ccc2c(cc1)c(cc2c1ccco1)c1ccco1 # Smarts: Unknown # Reference code: GUDKAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.04427369 15.31790265 18.60193366 C 22.57333863 16.59748803 18.55994040 H 22.71244626 14.49113810 17.98428739 H 21.81726375 17.10101932 17.97099240 C 24.96364380 17.13551606 21.16558005 C 25.23237379 18.49933664 21.48225939 C 24.73751547 19.61058465 20.80517081 C 24.13951362 16.57070117 20.12525740 C 24.05357146 15.29528691 19.60746875 H 24.08421938 19.38841647 19.96190229 H 24.65820483 14.44494203 19.90068144 C 24.95027522 20.97338667 21.05110886 H 24.44940463 21.65656335 20.36319484 O 28.18012070 17.37435424 24.64915686 C 25.70200000 16.34141997 22.06350000 C 26.44035620 17.13551606 22.96141995 C 26.17162621 18.49933664 22.64474061 C 26.66648453 19.61058465 23.32182919 C 27.26448638 16.57070117 24.00174260 C 27.35042854 15.29528691 24.51953126 C 28.35972631 15.31790265 25.52506634 C 28.83066138 16.59748803 25.56705959 H 25.70200000 15.25374449 22.06350000 H 27.31978062 19.38841647 24.16509771 H 26.74579516 14.44494204 24.22631857 H 28.69155374 14.49113811 26.14271261 H 29.58673626 17.10101932 26.15600759 C 26.45372478 20.97338667 23.07589115 C 25.70200000 21.57321164 22.06350000 H 26.95459536 21.65656335 23.76380516 H 25.70200000 22.66596485 22.06350000 NAME = C18H16OSe2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H16OSe2/c1-19-14-9-11-15(12-10-14)21-17-8-4-6-13-5-3-7-16(20-2)18(13)17/h3-12H,1-2H3 # SMILES : COc1ccc(cc1)[Se]c1cccc2c1c([Se]C)ccc2 # Smarts: Unknown # Reference code: GUKZER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.33289689 17.23680334 26.04219273 C 18.29700266 17.11846387 25.12809315 C 17.53407929 15.94284721 25.01059706 C 17.78637622 14.87518680 25.83672238 H 18.04098057 17.96688509 24.49778880 H 16.72871404 15.90278426 24.27702416 H 17.17922276 13.97063214 25.79233085 C 18.85439338 14.93031122 26.76552260 C 19.08591332 13.81883234 27.61568597 C 20.12107048 13.81097728 28.51854124 C 21.00426842 14.90720178 28.55611758 C 20.81750276 16.01111173 27.74172004 C 19.69885263 16.10523959 26.85243046 H 18.41524401 12.96257541 27.53133114 H 20.28585975 12.95648728 29.17444273 H 21.87190899 14.88326115 29.21412068 O 16.29786244 22.50196025 23.05469354 C 18.90212682 20.03202287 25.17515100 C 19.23269331 20.40192415 23.87123337 C 18.39052698 21.22982914 23.12172870 C 17.19637388 21.69302595 23.68883781 C 16.85972553 21.32628276 25.00230787 C 17.70787538 20.50886788 25.73669353 C 16.59213112 22.90843869 21.72156615 H 20.15883478 20.03775584 23.42598277 H 18.67536629 21.50204865 22.10758540 H 15.92893735 21.70127858 25.42684302 H 17.52593236 23.49080026 21.67298946 H 15.75476905 23.54170022 21.41271055 H 16.66487240 22.04457266 21.04178470 H 17.44259584 20.23021411 26.75647643 Se 22.22783130 17.33369429 27.83241791 C 23.14301697 16.83299582 26.16044728 H 22.47848959 17.01483530 25.31023901 H 23.45073333 15.78443871 26.21093672 H 24.02168096 17.48365695 26.09232161 NAME = C17H20O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H20O/c1-13(15-9-5-3-6-10-15)17(14(2)18)16-11-7-4-8-12-16/h3-14,17-18H,1-2H3/t13-,14-,17+/m0/s1 # SMILES : C[C@@H]([C@@H]([C@H](c1ccccc1)C)c1ccccc1)O # Smarts: Unknown # Reference code: GUMBEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.42026386 46.51290794 42.48381929 O 19.98509131 46.45506643 44.64780209 C 21.93633712 46.87112318 43.38293407 C 21.38756426 46.14610909 44.60043133 C 22.07659409 46.48109431 45.95967614 C 23.52590873 45.91903678 46.05940387 C 24.11770497 46.14625771 47.46083408 C 23.60505839 44.45418768 45.66637153 C 24.35939449 44.05870642 44.55486110 C 24.44562617 42.71746040 44.17777025 C 23.77412330 41.74049437 44.91254049 C 23.02323679 42.11732983 46.02826486 C 22.94316470 43.45825740 46.40136692 C 21.97725489 47.94984759 46.32053562 C 20.95821295 48.38650205 47.17667535 C 20.81468428 49.73353728 47.50924020 C 21.69896555 50.67914657 46.98999105 C 22.72422141 50.26189055 46.13975034 C 22.86037900 48.91367939 45.80976591 H 19.58470807 45.91799064 45.34898535 H 21.77405559 47.95321785 43.46255178 H 21.51374475 45.06069402 44.44568362 H 21.48353855 45.93354307 46.71580152 H 24.15464728 46.46878166 45.34116085 H 24.15778998 47.21460768 47.70573261 H 25.13450421 45.73720204 47.51948465 H 23.51318632 45.65089876 48.23382451 H 24.88576581 44.81777434 43.97321960 H 25.03847887 42.43652460 43.30703927 H 23.83692019 40.69224802 44.62116711 H 22.49881481 41.36120909 46.61314026 H 22.35423265 43.73076213 47.27867003 H 20.26396739 47.65325326 47.59028618 H 20.01107076 50.04398304 48.17736229 H 21.59318180 51.73268378 47.24825771 H 23.42477114 50.99028678 45.73061652 H 23.67365963 48.61298310 45.14910214 NAME = C15H17N3S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H17N3S/c1-10-8-12(3)16-14(9-10)18-15(19)17-13-7-5-4-6-11(13)2/h4-9H,1-3H3,(H2,16,17,18,19) # SMILES : S=C(Nc1ccccc1C)Nc1cc(C)cc(n1)C # Smarts: Unknown # Reference code: GUNWUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 10.32413414 14.27405054 17.02359882 N 10.36390818 15.10127695 19.22641032 N 11.59381225 16.21002712 17.08164408 C 9.18321879 13.05118674 18.74346631 C 11.07481173 15.21829102 16.31726718 C 9.96380754 14.16155486 18.35838135 C 8.81205866 12.91615703 20.07229065 C 11.34791587 18.57731594 18.64482138 H 9.96912704 13.56098053 16.39373800 H 11.29328039 16.14909871 18.07361796 H 8.88176904 12.31173089 18.00075261 H 7.73457481 11.07320943 19.72002065 H 10.33234653 18.25414396 18.37363034 C 10.00632509 14.97449498 20.52267937 C 9.24017414 13.90626455 20.97616750 C 10.47721658 16.05668543 21.45130187 C 7.98283642 11.75456929 20.54191644 H 8.97358915 13.83883551 22.03071126 H 10.04054840 17.02427265 21.16707608 H 10.19993749 15.84388765 22.48961846 H 11.56907410 16.16453816 21.39502900 H 8.51599993 11.18128781 21.31341503 H 7.04340441 12.10342062 20.99354336 H 11.66798991 17.94716048 19.48790548 H 11.29107425 19.60907204 19.01088380 C 12.40480400 17.30299479 16.70943154 C 13.31954204 17.23625888 15.64984334 C 12.30240175 18.48050627 17.48595840 C 14.02217678 19.50627500 16.09284306 C 14.12014892 18.33387506 15.34482330 H 13.38771342 16.32327759 15.06559198 H 14.82533629 18.26546912 14.51676245 C 13.12027121 19.56486438 17.15446642 H 14.64257818 20.36974035 15.85406463 H 13.03767341 20.47863012 17.74515891 NAME = C19H13N3O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H13N3O2/c23-17-9-5-4-8-15(17)19(24)14-11-20-18-10-16(21-22(18)12-14)13-6-2-1-3-7-13/h1-12,23H # SMILES : Oc1ccccc1C(=O)c1cnc2n(c1)nc(c2)c1ccccc1 # Smarts: Unknown # Reference code: GURHAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.91174433 49.45983843 36.60495418 O 40.84883701 48.15136428 36.87076022 C 39.97594109 50.01058341 35.71258222 C 40.04462889 51.35190553 35.37142859 C 41.04621165 52.18237038 35.90194485 C 41.95444450 51.65862826 36.80557053 H 41.64711671 47.96460370 37.46355489 H 39.22102327 49.35072399 35.28752065 H 39.32133353 51.76092212 34.66556096 H 41.11430282 53.22543905 35.59795619 N 43.81158861 53.48521862 41.16710062 C 44.93713997 53.72681459 41.88545793 C 45.00324264 54.90914160 42.74914333 C 43.88483281 55.74967360 42.88930566 C 45.92628239 52.73814309 41.67422474 C 45.37170664 51.83988618 40.77502871 N 45.80892144 50.69446125 40.21363010 C 44.98141898 50.07191163 39.39968671 C 43.67688703 50.55041262 39.05588053 C 42.81562969 49.71428207 38.18107911 O 42.89809290 48.47047542 38.31838954 C 43.24140846 51.72106508 39.64596034 N 44.07810116 52.35267402 40.49775288 H 42.97309209 55.50601679 42.34657650 H 46.91257257 52.65922033 42.11172128 H 45.32375458 49.13505280 38.95714927 H 42.75047472 52.29280698 37.19249948 H 42.25899897 52.16937429 39.51674502 C 43.94298096 56.87231945 43.70974432 C 45.11567322 57.17798506 44.40536461 C 46.23220425 56.35016380 44.27279884 C 46.17736290 55.22595434 43.45225181 H 43.06721376 57.51360846 43.80934502 H 45.15900299 58.05717820 45.04793730 H 47.15130641 56.58145843 44.81087572 H 47.05770323 54.59125158 43.35592043 NAME = C15H15NO3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H15NO3/c1-19-15(18)16-9-11(17)8-13-12-5-3-2-4-10(12)6-7-14(13)16/h2-5,8,14H,6-7,9H2,1H3/t14-/m0/s1 # SMILES : COC(=O)N1CC(=O)C=C2[C@@H]1CCc1c2cccc1 # Smarts: Unknown # Reference code: GUVTOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.07270106 20.78962958 25.28649830 H 14.20146016 19.90705096 25.44886768 C 14.71958804 23.23232099 24.92665293 N 14.05266409 21.95889774 25.16470813 C 12.69080194 21.82000419 25.07072263 O 12.09767730 22.99902452 24.69697144 C 10.67026588 22.91346367 24.54243454 H 14.13152692 23.75349347 24.15585647 H 13.79862205 24.22003415 26.62446019 H 14.39956053 26.06367564 25.22547484 H 10.34951665 23.92277983 24.26780168 H 10.40469961 22.19987637 23.75268546 H 10.19427885 22.60039711 25.47979218 C 16.12310790 20.64193275 24.81617011 O 16.68983319 19.55430238 24.76658099 H 15.07798171 20.84729699 26.66491802 C 18.50838610 25.57764749 22.86005437 C 17.84497078 24.38928837 23.13368765 H 18.65530100 27.68455047 23.32654237 H 19.31233864 25.59555320 22.12496753 H 18.12412906 23.48205249 22.59884115 C 17.09208934 26.71527181 24.44850411 C 18.13543995 26.74807104 23.52777727 C 16.79384808 24.34087140 24.06935757 C 16.40119753 25.53007126 24.72664874 C 16.11431028 23.07441470 24.38426269 C 14.78979375 24.16201337 26.15669096 C 15.24961753 25.54999112 25.70795266 C 16.70906007 21.86105250 24.26899557 H 16.80153448 27.63005652 24.96828888 H 15.48533575 23.73601965 26.89579858 H 15.51661745 26.16881057 26.57673958 H 17.72310718 21.75841511 23.88158036 NAME = C6H7NO3:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H7NO3/c8-5-2-4-3(7-5)1-6(9)10-4/h3-4H,1-2H2,(H,7,8)/t3-,4-/m0/s1 # SMILES : O=C1C[C@H]2[C@@H](N1)CC(=O)O2 # Smarts: Unknown # Reference code: HACGAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.12250781 35.90368523 43.18420025 O 38.14931601 35.65146140 44.37547109 C 38.62996023 36.78115778 40.97854521 C 36.30376016 37.04004301 40.35088682 C 37.27007614 36.01886720 40.94241160 H 36.19555717 35.29562714 42.69306417 H 35.30838185 37.03589675 40.80809091 H 36.17123781 36.89580623 39.26854534 H 37.33228756 35.09868474 40.34121978 O 38.29231663 38.18750375 40.91485833 C 36.97841158 38.38892399 40.56697883 O 36.50777820 39.48903955 40.45199147 C 39.26343462 36.45009473 42.32170317 H 39.72670976 37.32457835 42.79128057 H 40.03430617 35.67219896 42.22850963 H 39.26753270 36.55264232 40.11483311 NAME = C14H13N3O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H13N3O2/c18-14(13-8-4-5-9-15-13)16-11-17-19-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,16,17,18) # SMILES : O=C(c1ccccn1)N/C=N\OCc1ccccc1 # Smarts: Unknown # Reference code: HACQAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.04956566 30.59362898 27.28163603 H 18.95922964 29.97671625 27.26718105 H 17.60893289 30.61167821 26.27614857 H 15.34038298 30.84571163 27.23456736 C 17.05928419 30.08946138 28.29746832 C 17.49391571 29.41414556 29.44487457 H 18.56042182 29.23908670 29.58799268 C 16.57662873 28.98051086 30.40239395 H 16.92718602 28.45661202 31.29178392 C 15.21238235 29.21618066 30.22207287 H 14.49514074 28.87468009 30.96855229 C 14.76858583 29.88754254 29.08068868 C 15.68831757 30.32055460 28.12601601 N 17.61123528 36.22708593 27.09378439 C 16.89321705 37.13749177 26.42901906 H 16.19617763 36.74984500 25.68285533 C 17.00554870 38.51209700 26.65301468 H 16.39525009 39.21047856 26.08181158 N 19.00065462 34.34795313 28.36407791 H 18.29540889 34.24137469 27.63332722 O 20.10390709 35.92629069 29.62710345 C 17.90933010 38.96036735 27.61600922 H 18.02328305 40.02536587 27.81746363 C 18.66404700 38.02305406 28.31648215 H 19.38709879 38.30265108 29.08055205 C 18.47928674 36.67024592 28.01971271 C 19.28423049 35.63632637 28.76239049 C 19.60226985 33.23589220 28.90631936 H 20.33465916 33.41084627 29.69180505 N 19.37393767 32.01521114 28.56030882 O 18.43429749 31.96840819 27.50997897 NAME = C17H13FO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H13FO2/c1-19-14-9-7-13(8-10-14)17-15(18)11-16(20-17)12-5-3-2-4-6-12/h2-11H,1H3 # SMILES : COc1ccc(cc1)c1oc(cc1F)c1ccccc1 # Smarts: Unknown # Reference code: HACYUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 50.20592082 64.87702863 62.01170857 O 49.75428134 62.96249783 55.95015863 F 48.87860083 61.67572884 62.61193689 C 49.74307106 63.67232379 61.53603855 C 49.38276551 62.92373840 62.63930313 C 49.62362676 63.66873480 63.81253759 C 50.13429975 64.87525215 63.38354137 C 50.58203286 66.06916701 64.07198368 C 51.05759463 67.18392082 63.35454590 C 49.73222727 63.45914517 60.10708712 C 49.27581121 62.25118581 59.55071822 C 49.26679930 62.04639471 58.17267466 C 49.71875636 63.05575299 57.31211757 C 50.17682214 64.26690872 57.85352302 C 50.18325013 64.46412815 59.22404053 C 49.30041133 61.75111309 55.35436092 H 49.44068270 63.34954665 64.83111214 H 51.08793812 67.14572199 62.26711687 H 48.92063374 61.45416000 60.20125098 H 48.90570979 61.09684729 57.78389571 H 50.52550004 65.04372564 57.17407216 H 50.54216582 65.40926258 59.62762151 H 49.90694590 60.88969095 55.67641554 H 49.41462782 61.88986620 54.27486590 C 50.55105657 66.13989108 65.47856898 H 50.18815372 65.29038640 66.05674377 C 51.48594590 68.32646049 64.02471627 H 51.85082550 69.17898298 63.45165373 C 51.45088384 68.38587934 65.41953174 C 50.98050573 67.28483704 66.14091999 H 51.78707718 69.28144226 65.94108895 H 50.94854789 67.31906852 67.22992101 NAME = C15H13Cl2NO:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H13Cl2NO/c1-9-4-3-5-10(2)14(9)18-8-11-6-12(16)7-13(17)15(11)19/h3-8,19H,1-2H3/b18-8+ # SMILES : Clc1cc(/C=N/c2c(C)cccc2C)c(c(c1)Cl)O # Smarts: Unknown # Reference code: HACZER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.75970863 17.02523532 22.67097160 C 11.80027427 17.43655094 21.75358443 C 12.16705786 18.25592626 20.67893864 Cl 12.30533318 16.01456736 23.99979974 H 10.76709068 17.11957242 21.87642354 C 13.48071986 18.66320313 20.51900042 Cl 10.94921641 18.76002208 19.54121548 H 13.76258671 19.30120138 19.68211549 C 14.10951463 17.41848596 22.54257617 C 18.85594853 18.23757505 20.80690580 C 18.26463191 17.31229221 19.77304878 N 16.76038542 18.32249779 22.09202563 O 15.01471984 17.01688860 23.43265275 H 15.90420432 17.42931855 23.12520343 H 17.64054142 17.84383807 19.04002854 H 17.63269041 16.53985425 20.23155750 H 19.06292386 16.81099916 19.21308144 C 15.83064997 18.67984817 21.26837066 C 18.10651966 18.70962732 21.90673743 C 20.20137650 18.61479681 20.72036870 C 20.78932245 19.43188930 21.68222075 C 20.03636538 19.87281244 22.76936765 C 18.69463807 19.51123167 22.90944481 H 16.04954935 19.33550338 20.41057149 H 20.79597202 18.24734804 19.88270641 H 21.83805656 19.71387319 21.59245772 H 20.49514642 20.50430765 23.53137324 H 17.05546350 20.63492051 23.77457348 C 17.88084744 19.97767759 24.08490340 H 17.42180740 19.13235554 24.61752332 H 18.50538438 20.53196485 24.79513321 NAME = C14H19NO3S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H19NO3S/c1-18-13-10-19(16,17)14-9-15(8-12(13)14)7-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-/m1/s1 # SMILES : CO[C@H]1CS(=O)(=O)[C@H]2[C@@H]1CN(C2)Cc1ccccc1 # Smarts: Unknown # Reference code: HADSEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 54.43942331 45.73199015 51.48643607 N 52.62384208 44.49498880 49.01733657 O 55.30982630 46.11675951 50.38341539 O 54.97880788 45.65792683 52.83674383 C 52.94222882 46.75343130 51.49702648 H 53.12353396 47.62829120 52.12994735 H 52.76761490 47.06704828 50.46047202 C 51.82673009 45.82131809 51.97894657 H 50.84704071 46.23899731 51.67384761 C 52.04193696 44.43813901 51.31713537 H 51.58371720 43.70166558 51.98675252 C 51.46826577 44.31840260 49.88971826 H 50.69728368 45.07158629 49.66938002 H 50.99918262 43.31716830 49.76213035 C 53.70192165 43.74663552 49.65849677 H 54.67875965 44.01295236 49.23654412 H 53.56744385 42.64510579 49.56086627 C 53.55646566 44.14915559 51.12164233 H 53.97222080 43.42907489 51.83330734 C 52.38279067 44.18300466 47.61897963 H 52.15746339 43.10201418 47.47505487 H 51.47297071 44.72825588 47.31572266 C 53.52433208 44.57696266 46.70646663 C 53.81700770 43.80134472 45.57908017 H 53.24184352 42.89312876 45.38800289 C 54.83667238 44.17331087 44.70185972 H 55.05185929 43.55764544 43.82824873 C 55.58697260 45.32337029 44.95120049 H 56.39057423 45.61132955 44.27341894 C 55.30990759 46.09536736 46.08131801 H 55.90113408 46.98625175 46.29342975 C 54.28345055 45.72832143 46.95101149 H 54.08476208 46.31869240 47.84495874 O 51.82119659 45.58610359 53.38060718 C 51.58798190 46.73684502 54.17791297 H 51.41008481 46.37701008 55.19710994 H 52.45596232 47.41644111 54.19684239 NAME = C14H11FN2O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H11FN2O4/c1-20-13(18)10(6-16)11-7-17(14(19)21-2)12-4-3-8(15)5-9(11)12/h3-5,7,10H,1-2H3/t10-/m0/s1 # SMILES : COC(=O)[C@H](c1cn(c2c1cc(F)cc2)C(=O)OC)C#N # Smarts: Unknown # Reference code: HAFPAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.29312665 28.14800393 28.34424944 C 33.67668105 26.97800335 27.67279986 C 32.93425915 25.83835964 27.93062843 C 31.84677945 25.80793290 28.81095597 C 31.45879480 26.96432438 29.48256219 C 32.19228498 28.12554005 29.23826923 C 31.07116095 29.83603702 30.66793106 F 33.27360219 24.68440166 27.30145729 N 32.04691683 29.42712338 29.75338662 N 34.69423228 29.68180846 24.97387117 O 31.21513582 31.15480254 30.94076814 H 33.09227305 31.28430262 29.45778154 H 31.31347905 24.87085235 28.95928346 H 30.61765660 26.96416207 30.16891598 C 30.24689035 31.67644578 31.87524037 H 29.23041643 31.55851261 31.48156639 H 30.32486743 31.15942516 32.83898564 O 30.22550203 29.10711547 31.14100915 H 30.49719777 32.73482369 31.98430695 C 33.80204687 29.49970717 28.33627700 C 34.98038158 30.03715715 27.55917335 C 34.83299518 29.82930053 26.11698651 C 36.28903430 29.39263437 28.07255719 C 37.93549891 29.57128110 29.75045759 H 38.18030927 30.27406572 30.55061858 H 37.71373390 28.57813643 30.15878789 H 38.76214467 29.49250700 29.03471454 O 36.78357521 28.37698480 27.64552828 O 36.76226481 30.12068628 29.10592888 H 34.51795166 26.94887697 26.98370202 H 35.05036381 31.11971258 27.73855201 NAME = C19H12Cl2O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C19H12Cl2O2/c20-14-8-11-18(21)17(12-14)19(22)13-6-9-16(10-7-13)23-15-4-2-1-3-5-15/h1-12H # SMILES : Clc1ccc(c(c1)C(=O)c1ccc(cc1)Oc1ccccc1)Cl # Smarts: Unknown # Reference code: HAKYEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.42270860 33.90838429 35.68009267 Cl 37.99836949 37.87236946 33.23006930 O 37.56992211 34.05599372 33.07507099 H 29.29240204 36.93405423 32.73869842 H 35.06369663 34.07784157 33.02204218 Cl 41.67694240 34.39004357 36.89661969 O 32.33742029 36.18168090 36.05791173 C 28.72159899 35.38790850 34.13559154 C 29.08938018 34.66859732 35.27378713 C 29.57865131 36.36478119 33.62274659 C 30.31310559 34.91623868 35.89871000 H 30.62067225 34.36768566 36.78783811 C 30.80130550 36.62532722 34.24124131 H 31.47774933 37.38815924 33.85749922 C 40.17062070 37.44324346 34.78413262 C 40.99797052 36.67807565 35.60148806 H 41.91123211 37.10181319 36.01435240 C 31.15745959 35.89121340 35.37320870 C 34.67606261 36.37836539 36.12416616 H 34.54531306 37.01505923 36.99772315 C 40.64765508 35.35615847 35.87973968 C 39.48670481 34.79780507 35.35112101 H 39.23174710 33.76039204 35.56145814 C 33.67014112 35.02138780 34.36914077 H 32.78525692 34.61014656 33.88724094 C 38.99912389 36.89073453 34.26432881 C 33.54056007 35.85444733 35.49143986 C 35.93516432 36.07993840 35.62692969 H 36.81545912 36.49127320 36.12012858 C 34.93713494 34.72710240 33.88782343 C 38.64174468 35.56619901 34.54292105 C 37.41448500 34.89696501 33.95348457 C 36.08671328 35.25278585 34.50002561 H 40.43357482 38.47188878 34.54390547 NAME = C12H20N2O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C12H20N2O/c1-3-12-5-4-10-8-14(9(2)15)13(7-6-12)11(10)12/h10-11H,3-8H2,1-2H3/t10-,11+,12+/m1/s1 # SMILES : CC[C@]12CC[C@H]3[C@@H]2N(CC1)N(C3)C(=O)C # Smarts: Unknown # Reference code: HANBEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.42349238 19.91896450 13.06896533 C 26.56585984 19.81792400 15.23254132 C 28.01236460 20.08950028 15.68677243 H 28.65847070 20.06205250 14.79406606 C 28.56430557 19.12116159 16.73484733 H 28.59494859 18.08908400 16.35963983 H 27.96311350 19.12058316 17.65457421 H 29.58891252 19.39718531 17.01705829 C 25.20176261 18.57873175 13.66391425 H 25.17510638 17.81856354 12.87155506 H 24.23609396 18.53408622 14.19933935 C 26.37642269 18.41104824 14.62163178 H 27.27997644 18.12040972 14.06403083 H 26.19000617 17.63717399 15.37746656 C 25.52926024 20.13414240 16.34747537 H 24.64115115 19.49480502 16.22683441 H 25.92070768 19.92935502 17.35270405 C 24.62671145 20.20186866 10.39555364 H 24.38584631 19.12960131 10.38614914 H 25.70842519 20.28456304 10.55375920 N 24.22192141 20.60425006 12.78112270 C 23.85288107 20.91038465 11.48707661 C 26.14245724 20.75850343 14.07053936 H 27.00360748 21.24207767 13.58734950 H 28.08035904 21.12049492 16.07145834 C 25.14560164 21.60696794 16.14576464 H 25.90927641 22.26347323 16.58828631 H 24.19080018 21.87128387 16.62173396 C 25.12066686 21.79547834 14.61942628 H 25.39378511 22.81773050 14.32917538 C 23.79516129 21.40355498 13.92926044 H 23.15624421 20.80572745 14.60006103 H 23.20618392 22.25195204 13.56641175 H 24.33604872 20.63932274 9.43643389 NAME = C9H7NO6:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H7NO6/c1-5(11)16-8-3-2-6(10(14)15)4-7(8)9(12)13/h2-4H,1H3,(H,12,13) # SMILES : CC(=O)Oc1ccc(cc1C(=O)O)N(=O)=O # Smarts: Unknown # Reference code: NUWVIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.88223756 40.16833507 40.11980808 C 31.69408841 39.69342839 41.41977125 H 31.06844564 38.81433867 41.56213762 H 32.15063222 39.98275315 43.51905905 C 30.30474639 40.03360413 38.33258946 C 30.01005689 39.17059405 37.14686196 H 29.05810980 39.47018693 36.70148550 H 29.99639172 38.10990768 37.42112066 O 31.30512886 39.43301631 39.11140900 C 32.68409271 41.30631385 39.87478154 C 32.28560783 40.33421623 42.49890797 C 32.96745013 41.79513303 38.49502616 O 32.69735860 41.21577591 37.46051329 O 29.79225953 41.07919403 38.63142024 O 33.50151171 41.69948143 44.52150629 O 34.37630370 43.16023992 43.14877421 N 33.69663560 42.16328753 43.39615265 C 33.06381652 41.46440300 42.25548380 C 33.26608611 41.95224602 40.97246566 H 33.88705108 42.83151945 40.82831395 O 33.60878519 42.99599963 38.50481666 H 33.75988508 43.21863272 37.56636281 NAME = C11H17NO2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H17NO2/c1-3-7(2)11(13)10-8-5-4-6-9(8)14-12-10/h3,7-9,11,13H,1,4-6H2,2H3/t7-,8+,9-,11+/m0/s1 # SMILES : C=C[C@@H]([C@H](C1=NO[C@@H]2[C@H]1CCC2)O)C # Smarts: Unknown # Reference code: HANNEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.64069462 32.51901125 37.41893768 N 8.86048762 30.84629896 36.93392317 C 7.21898200 32.09627074 38.03984224 C 7.12105863 32.10890685 39.56984632 C 8.51813823 32.53990729 40.04232899 C 9.30472353 32.05499875 36.96296972 C 10.66159237 32.32831137 36.37427101 H 6.26809855 32.32652216 37.54204478 H 6.36976128 32.85514814 39.87340839 H 6.79417537 31.13512460 39.95482570 H 9.20703740 31.68165670 40.01026512 H 8.52432977 32.92476336 41.06991676 H 10.93027146 31.44620272 35.76558443 H 9.66732368 32.58794225 33.79331143 H 11.66216378 31.69857951 37.93647982 H 7.99955473 34.31416374 33.35825464 C 8.93427771 33.59384262 39.00631670 C 8.39184091 33.03413715 37.66420260 C 10.70317114 33.58027737 35.47869411 C 9.64458033 33.49110797 34.41319761 C 8.72512358 34.42593629 34.16337128 C 12.09637177 33.75664520 34.85224910 H 8.43741823 34.55206598 39.22231377 H 10.01407045 33.77753199 38.97336945 H 8.10115345 33.83918987 36.97681857 H 10.49324391 34.45423643 36.11779568 H 8.67016612 35.34425606 34.75231413 H 12.33268738 32.91843395 34.18025397 H 12.13402440 34.68077012 34.26207536 H 12.86851669 33.79942119 35.62908028 NAME = C15H14N2O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H14N2O2/c1-15(2)9-12(18)17(14(15)19)11-7-3-5-10-6-4-8-16-13(10)11/h3-8H,9H2,1-2H3 # SMILES : O=C1CC(C(=O)N1c1cccc2c1nccc2)(C)C # Smarts: Unknown # Reference code: HAPLAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.65745258 29.12768254 18.63399796 C 30.21637409 29.81463877 17.52460152 H 30.74689146 29.69555729 16.58118998 C 29.09146166 30.66363012 17.60912176 H 28.75841482 31.19768116 16.72008010 C 28.42545023 30.82196721 18.80438922 H 27.56123444 31.48402522 18.87487907 C 28.85108772 30.12269458 19.96104382 C 28.20535504 30.23398027 21.21641521 H 27.34379262 30.89562740 21.31870609 C 28.67332965 29.50353955 22.28424956 C 29.78742745 28.65264645 22.09022981 C 29.98154646 29.24559270 19.88331799 N 30.42717895 28.51711919 20.94312958 H 28.20184967 29.56486091 23.26430167 H 30.16411066 28.05555833 22.92545732 C 33.12099124 26.36540454 18.20243741 H 33.00046531 25.34515896 18.58752473 H 33.60703015 26.28170566 17.21912739 H 32.89671352 26.54302098 20.95329008 H 34.49917009 25.82363051 20.62649980 C 31.75057369 26.98445366 17.99447175 C 33.88722631 27.30562402 19.15226332 C 33.01336736 28.56961694 19.18470201 C 33.91265522 26.75228178 20.59235519 H 34.36989616 27.48075074 21.27351458 C 35.30115830 27.64575928 18.67057446 H 35.75886916 28.40073982 19.32164418 H 35.93395140 26.74766646 18.68151119 H 35.29047883 28.04430216 17.64673274 N 31.78866690 28.27154741 18.55883432 O 33.29463029 29.64314370 19.67247253 NAME = C16H14ClNO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H14ClNO2/c1-3-18-13-7-5-11(17)9-15(13)20-14-8-10(2)4-6-12(14)16(18)19/h4-9H,3H2,1-2H3 # SMILES : CCN1c2ccc(cc2Oc2c(C1=O)ccc(c2)C)Cl # Smarts: Unknown # Reference code: HARXOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.52474021 45.36433650 43.21551611 C 49.97810858 46.28839317 45.98932484 H 49.55399362 45.30882544 46.21292891 C 50.53458749 46.52921510 44.72206092 C 50.52682194 45.46459340 43.65919676 H 50.79509179 44.48396516 44.07417821 Cl 56.50827269 51.26688034 45.21098423 N 51.23129005 50.60733085 47.92789930 O 49.26296161 49.59218164 48.43381271 O 51.59334263 50.01995229 45.11826567 C 50.49237953 48.55425497 46.70837619 C 49.94254399 47.28608187 46.95320651 H 49.46607925 47.11528729 47.91752169 C 51.07805616 47.79168923 44.46983035 H 51.52146755 48.03119809 43.50336921 C 51.06462548 48.77773635 45.45353538 C 50.27934167 49.61243867 47.73856971 C 50.90344252 51.61205085 48.96054486 H 49.84811433 51.87371886 48.81357967 H 51.50769258 52.50026977 48.73864270 C 51.10783420 51.14519427 50.40213775 H 50.84642756 51.96003009 51.09080862 H 52.14636024 50.85312825 50.60472204 H 50.45953912 50.29059479 50.62456557 C 52.48894332 50.68902079 47.28587461 C 53.61980388 51.13936250 47.98827344 H 53.53756984 51.35706391 49.05036405 C 54.85138559 51.32301774 47.36741867 H 55.70722946 51.67798616 47.93744629 C 54.97823042 51.04278058 46.00861564 C 53.88458958 50.57978505 45.28283913 H 53.95888873 50.35946861 44.22036431 C 52.65585358 50.41359889 45.91617424 NAME = C9H10N2OS:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H10N2OS/c1-13(2,12)9(7-10)8-5-3-4-6-11-8/h3-6H,1-2H3 # SMILES : N#C[C](S([O])(C)C)c1ccccn1 # Smarts: Unknown # Reference code: LUXPAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.60923750 30.08666005 31.76803773 H 19.65301756 35.25909677 25.95558800 C 16.19311439 31.21798852 29.37564679 H 15.15802076 31.03452940 29.68512348 H 16.24160484 31.86967772 28.49785097 C 17.03998105 30.97986763 32.04257442 H 15.99312871 30.74543714 32.26404644 H 17.50638328 31.48470142 32.89476680 C 18.61748753 32.41518162 30.30212916 C 19.56876138 31.98619775 31.23665755 C 18.95362790 33.19488387 29.11879542 C 20.28644691 33.56383551 28.84001861 C 20.54577057 34.30633220 27.69733479 C 19.48918905 34.67136218 26.85704295 C 18.20687722 34.25930699 27.21176566 H 17.34808981 34.52010425 26.58775759 N 17.93047847 33.53981686 28.30522296 O 16.11342402 33.27860371 31.03034123 S 16.98682039 32.15574432 30.69039206 H 21.08782454 33.27071745 29.51683972 H 21.56803767 34.60463771 27.46355067 N 20.37271031 31.61198086 32.00406676 NAME = C17H12F2N2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H12F2N2/c18-12-1-3-16-14(6-12)10(8-20-16)5-11-9-21-17-4-2-13(19)7-15(11)17/h1-4,6-9,20-21H,5H2 # SMILES : Fc1ccc2c(c1)c(Cc1c[nH]c3c1cc(F)cc3)c[nH]2 # Smarts: Unknown # Reference code: HAVSIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.57513263 22.94047585 16.51467564 C 21.26036288 22.88258594 16.02875152 H 21.02562456 22.19644088 15.21731234 C 20.28500026 23.70218299 16.58682361 H 19.25919875 23.67234942 16.21971839 N 19.92946958 25.46840102 18.35081628 H 18.94730392 25.66527653 18.22103845 C 22.03408535 25.58996663 19.16700392 C 22.97913391 23.77723756 17.53704855 C 22.00358951 24.61119704 18.11485479 C 20.66700768 24.55751751 17.62281357 C 20.75285845 26.08600928 19.27034811 H 20.36150269 26.84606533 19.93910845 H 22.42654969 28.23057746 17.86152133 H 22.91315998 26.83357678 20.65171277 C 25.69114155 25.93399071 19.27034811 H 26.08249731 25.17393467 19.93910845 H 24.01745031 23.78942253 17.86152133 H 23.53084002 25.18642322 20.65171277 F 22.94458033 29.89869855 15.93371835 C 23.86886737 29.07952415 16.51467564 C 25.18363712 29.13741406 16.02875152 H 25.41837544 29.82355912 15.21731234 C 26.15899974 28.31781701 16.58682361 H 27.18480125 28.34765058 16.21971839 N 26.51453042 26.55159898 18.35081628 H 27.49669608 26.35472348 18.22103846 C 24.40991465 26.43003336 19.16700392 C 23.46486609 28.24276244 17.53704855 C 24.44041049 27.40880296 18.11485479 C 25.77699232 27.46248249 17.62281357 C 23.22200000 26.01000000 19.98681187 NAME = C13H12N2O2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H12N2O2S/c1-9-8-15-13(2,11(9)7-14)10-5-3-4-6-12(10)18(15,16)17/h3-6,11H,1,8H2,2H3/t11-,13+/m0/s1 # SMILES : N#C[C@H]1C(=C)CN2[C@]1(C)c1ccccc1S2(=O)=O # Smarts: Unknown # Reference code: HAVVOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.30927519 38.44389510 31.37382313 C 17.11527015 38.89244805 27.94663833 H 16.90015211 37.88029826 27.57896840 H 17.43535705 38.98038126 25.14809699 O 15.98453024 40.55341638 30.09425905 H 16.16388885 39.44345465 28.02229494 C 18.09815231 39.61580445 27.04904116 C 18.15636518 39.56378974 25.72041141 H 18.92007318 40.10363519 25.16152776 N 17.76094569 38.84143635 29.27275120 C 19.15193882 39.35408531 29.19715540 C 20.12498987 38.20122394 28.93387334 H 20.05702345 37.47753409 29.75352941 H 21.15816024 38.56259021 28.85981541 H 19.87720141 37.69184144 27.99388066 N 21.35922907 41.01495329 26.93778642 C 19.05521213 40.34837262 27.97198704 H 18.56362945 41.26553239 28.34284929 C 19.42783293 40.06611210 30.50059311 C 20.64965967 40.59427591 30.92206486 H 21.53749201 40.51348741 30.29550583 C 20.71570207 41.24331048 32.15589990 H 21.66366394 41.66505876 32.48827770 C 19.58438854 41.35814812 32.97313952 C 18.36117031 40.83011104 32.56368050 C 18.31661916 40.19678895 31.32497480 C 20.32787731 40.72412444 27.38837677 H 19.66004844 41.86143551 33.93621810 H 17.47102011 40.90443029 33.18658213 NAME = C16H15BO3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H15BO3/c1-2-13-14-5-3-4-6-15(14)17(19)20-16(13)11-7-9-12(18)10-8-11/h3-10,18-19H,2H2,1H3 # SMILES : CCC1=C(OB(c2c1cccc2)O)c1ccc(cc1)O # Smarts: Unknown # Reference code: HAWCAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.72291534 41.85777391 37.03802322 C 21.02301711 41.55272831 35.70248973 C 20.82505814 42.48477871 34.68631606 C 20.18598704 43.12949102 37.31378345 H 23.21299647 41.17117731 36.98167579 H 24.40746015 39.18729096 36.05307584 H 22.65422535 38.93507546 35.92821659 H 23.56923517 38.10762631 37.18645202 H 21.38806949 40.56172833 35.44065935 H 21.05574440 42.21917623 33.65237465 C 22.03445806 37.62770735 41.91312509 C 23.17004271 37.72132253 41.09783500 H 22.04204943 36.98564371 42.79375072 H 24.06584709 37.15137915 41.34731393 B 19.68571766 40.07509924 40.07773375 O 18.51352221 40.11762089 40.79106229 O 19.78778133 40.88467028 38.95346781 C 20.90193610 40.89986552 38.14849671 C 22.01394588 40.15124288 38.43390929 C 23.25551731 40.24899926 37.57468198 C 22.03046593 39.28696666 39.61372466 C 20.88533308 39.20006569 40.45484485 C 20.90593570 38.36964430 41.58751016 C 23.17205672 38.53315198 39.97127082 H 17.87241691 40.72680244 40.39334800 H 24.13160501 40.36293867 38.23258264 H 20.01731795 38.31934555 42.21797229 H 24.07504071 38.58071837 39.36576143 H 19.92776040 43.38303431 38.34106593 O 20.10107562 44.71119626 34.03499180 C 20.31437567 43.75102498 34.98739157 C 19.99015017 44.06957474 36.31113240 H 20.36445407 44.35851703 33.17001159 H 19.58792472 45.05657198 36.53556953 NAME = C14H16N4O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H16N4O3/c1-18-13(20)10-8(5-9(15)19)17-12(11(10)14(18)21)7-3-2-4-16-6-7/h2-4,6,8,10-12,17H,5H2,1H3,(H2,15,19)/t8-,10-,11-,12-/m0/s1 # SMILES : NC(=O)C[C@@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)c1cccnc1 # Smarts: Unknown # Reference code: HAWTEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.75143895 34.89634315 40.26712735 H 27.99330649 34.52386531 40.82678611 N 28.12139984 43.24182395 38.36004307 C 29.71532963 39.85197841 38.88404814 C 29.26942871 41.26701055 39.16403719 C 28.52988625 41.97677026 38.21188864 H 29.01322938 39.42914848 38.13756562 H 28.24854155 41.48934070 37.27248988 H 29.48251182 37.07611079 38.10404468 H 30.59479050 35.91310176 38.85151265 O 27.74203406 36.92760636 40.17240560 N 29.79182081 39.04518657 40.10556178 C 28.68886978 36.20019444 39.87151325 C 29.87135747 36.71286361 39.06693338 C 28.44595833 43.85561641 39.50631176 C 29.16597504 43.23901885 40.53093628 C 29.58415447 41.92293529 40.35674729 H 28.10616837 44.88897072 39.61050023 H 29.39093340 43.78334092 41.44801120 H 30.14054332 41.39210863 41.12952338 H 28.85988137 38.78512770 40.43942432 O 32.14125717 41.94572763 38.12689281 C 31.74359505 38.46056251 38.98879150 C 32.11462538 40.82855990 38.60283312 C 31.15644201 39.69130438 38.27186954 H 32.19399410 37.72192921 38.31212338 H 31.09197934 39.60478411 37.18190057 O 33.51262210 38.40413367 40.69608179 N 33.00267582 40.37098209 39.58102727 C 30.59812052 37.86145428 39.82379593 C 32.85394008 39.01879255 39.87824946 C 34.00626757 41.22068127 40.19216426 H 30.99120783 37.45052978 40.76623151 H 33.52645831 42.08578243 40.66539853 H 34.53561374 40.62286504 40.94079699 H 34.70986017 41.58597614 39.43388655 NAME = C9H10ClN3O7:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C9H10ClN3O7/c1-7(11(15)16)4-5(10)8(2,12(17)18)9(3,6(7)14)13(19)20/h4H,1-3H3/t7-,8-,9-/m0/s1 # SMILES : O=N(=O)[C@@]1(C)C=C(Cl)[C@]([C@@](C1=O)(C)N(=O)=O)(C)N(=O)=O # Smarts: Unknown # Reference code: HAXVIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 141, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.07850872 14.61429100 20.68293390 O 26.96338946 17.16042076 20.96889237 N 23.94486869 15.79593295 21.29280620 H 27.12827964 14.42172215 20.92815362 H 26.05860270 15.14594897 19.72960644 H 25.55369718 13.66117981 20.56515601 Cl 24.56787202 15.10510700 25.78725956 C 26.16701341 16.85552906 21.82311432 C 25.86115976 17.78941757 23.00495556 C 25.32755610 17.09420133 24.20809433 C 25.10246994 15.77819185 24.27681710 C 25.35792099 14.79170618 23.16385465 C 25.43786589 15.47688837 21.75802762 C 24.45659322 13.56781927 23.18433682 N 26.87923108 14.29062812 23.42029834 O 27.06970902 13.09904278 23.57774025 O 27.73294609 15.17074541 23.42653570 O 23.13799871 16.11801681 22.15662552 H 25.13700982 17.71932306 25.07950588 H 23.40920034 13.88650451 23.15731430 H 24.61736415 12.98981454 24.09744163 H 24.65724973 12.91469588 22.33004914 O 24.43067732 18.77490165 21.32165745 C 27.07474854 18.65788053 23.34258267 N 24.72979423 18.80573429 22.50614071 O 24.27028133 19.55183864 23.35580394 H 27.88045394 18.01048666 23.70735098 H 26.80845474 19.37696584 24.12505788 H 27.42770401 19.18845131 22.45179221 NAME = C22H16F2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C22H16F2/c23-21-16-20(14-12-18-9-5-2-6-10-18)22(24)15-19(21)13-11-17-7-3-1-4-8-17/h1-16H/b13-11+,14-12+ # SMILES : Fc1cc(/C=C/c2ccccc2)c(cc1/C=C/c1ccccc1)F # Smarts: Unknown # Reference code: WIQHIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.70717473 42.80320884 50.83540567 C 42.36348970 43.03965403 51.14639533 C 41.71856673 44.15052578 50.60108526 H 45.44480998 43.45715013 49.76571100 H 44.21838355 41.93795548 51.25780585 H 41.82641552 42.36161744 51.80916944 H 40.67217336 44.34604564 50.83564050 F 45.75926568 49.69997021 45.34903679 C 46.42450028 48.61748826 45.83625294 C 43.76449861 44.79167202 49.42935757 C 42.41126359 45.01296258 49.75503774 C 44.42933687 45.73245142 48.53765346 C 45.71262204 45.67921451 48.10748610 C 46.35896826 46.62617734 47.21904513 C 45.73498510 47.76755876 46.67557268 H 44.69791135 48.00329593 46.90679275 H 41.90250402 45.88035473 49.33102531 H 43.79225348 46.55457273 48.19936581 H 46.35002501 44.85929969 48.43919103 C 50.36533859 50.26552799 43.24712418 C 51.71857361 50.04423741 42.92144400 C 49.70050034 49.32474859 44.13882830 C 48.41721516 49.37798549 44.56899566 C 47.77086895 48.43102266 45.45743662 C 48.39485210 47.28964125 46.00090908 H 49.43192586 47.05390408 45.76968902 H 52.22733317 49.17684525 43.34545643 H 50.33758373 48.50262728 44.47711596 H 47.77981219 50.19790031 44.23729072 C 49.73102466 51.39355695 42.68546119 C 50.42266247 52.25399116 41.84107608 C 51.76634750 52.01754596 41.53008641 C 52.41127046 50.90667421 42.07539648 H 48.68502723 51.60004989 42.91077078 H 49.91145366 53.11924453 41.41867591 H 52.30342169 52.69558254 40.86731229 H 53.45766384 50.71115434 41.84084122 F 48.37057152 45.35722980 47.32744497 C 47.70533692 46.43971174 46.84022882 NAME = C18H18ClNO:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H18ClNO/c19-15-7-9-18-14(10-15)11-17-12-16(20(18)21-17)8-6-13-4-2-1-3-5-13/h1-5,7,9-10,16-17H,6,8,11-12H2/t16-,17-/m1/s1 # SMILES : Clc1ccc2c(c1)C[C@H]1ON2[C@@H](C1)CCc1ccccc1 # Smarts: Unknown # Reference code: HAXWAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.03158533 19.61675658 27.91762866 C 17.49174651 19.10162574 29.33648489 H 17.04205167 18.35248958 28.68422753 C 16.94484348 19.35118466 30.59614889 H 16.06788650 18.79872013 30.93328555 C 17.52587939 20.31840320 31.41875427 H 17.10257995 20.52449579 32.40219382 C 22.99644244 21.60560296 29.34178207 H 22.99179816 21.79680332 28.25916119 C 24.31643477 20.91027733 29.79046596 H 24.11532387 19.89937943 30.16581610 H 25.03509893 20.82582313 28.96613643 C 24.83262845 21.83129529 30.91270349 H 25.13999674 21.28222167 31.81109262 C 21.73630435 20.84156060 29.74208159 H 21.72161111 20.72771109 30.83696978 H 21.79133603 19.82524366 29.32085618 C 20.44225562 21.52590329 29.27496112 H 20.44997939 21.60563727 28.17599044 C 19.20574979 20.78725226 29.72114337 C 18.64522842 21.02803608 30.98348509 H 19.09290079 21.78515361 31.63008416 Cl 26.47950673 26.82964384 27.11183424 H 23.65574406 26.37863236 27.04848287 N 23.04731324 22.92953643 30.02631648 C 25.90128796 22.83190016 30.46934002 H 26.31390669 23.34003238 31.35493457 H 26.74016736 22.31294002 29.98025296 C 25.29348369 23.84964390 29.53232910 C 26.07660864 24.78314153 28.84843724 H 27.15683236 24.80403797 28.99335175 C 25.48210403 25.67841386 27.96143400 C 24.10379546 25.66886403 27.74096330 C 23.31795358 24.75582054 28.43863171 H 22.23587339 24.74108212 28.30896464 C 23.90308473 23.85432972 29.33012758 O 23.65780509 22.60078569 31.29129404 H 20.43291402 22.55225064 29.66908619 NAME = C14H20O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H20O4/c1-7-5-10-8(6-12(16)18-10)13(17)14(2)9(7)3-4-11(14)15/h7-10,13,17H,3-6H2,1-2H3/t7-,8-,9+,10+,13+,14+/m0/s1 # SMILES : O=C1O[C@H]2[C@H](C1)[C@@H](O)[C@@]1([C@@H]([C@H](C2)C)CCC1=O)C # Smarts: Unknown # Reference code: HAZFNO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.75682174 30.44552278 21.65492771 O 28.77402583 32.22405741 22.59669093 H 29.22347466 34.59358856 23.44560944 H 30.63046977 30.11269734 21.68329869 C 32.34072563 34.81645485 21.83444649 C 33.50541933 35.83865122 21.82124113 C 34.65130383 35.12036460 21.11039743 C 34.42144372 33.64592825 21.37116322 C 33.05015027 33.44218959 22.05026881 C 32.33749488 32.19128383 21.43080453 C 30.81361609 32.27533490 21.37616545 C 30.09916654 32.82823553 22.62112048 C 29.92493025 34.33760001 22.63810297 C 31.20284408 35.18060975 22.81541336 C 30.11802048 30.93216792 21.15301928 C 30.80727433 36.66176653 22.70761141 O 35.19476870 32.74625087 21.08929613 O 32.72328296 31.94832578 20.07627772 H 31.91870576 34.80211877 20.81239977 H 33.79567685 36.09859656 22.85118366 H 34.59215636 35.25165952 20.01645675 H 33.22569587 36.77387296 21.32369513 H 35.66364820 35.42227972 21.40661439 H 32.61880932 31.32008113 22.05282803 H 30.56456826 32.93643688 20.53015191 H 29.42841455 34.62421057 21.69568496 H 30.02540561 30.63253160 20.10512240 H 29.95712966 36.88062855 23.36751680 H 30.50170077 36.91653136 21.68163581 H 31.62487750 37.33471022 22.99264470 H 33.68388039 31.78276818 20.08842293 C 33.40454507 33.16291928 23.53286773 H 30.57839044 32.47669219 23.55064967 H 31.57932978 35.01886735 23.83966276 H 33.91410164 34.01386604 24.00464819 H 34.07623328 32.29688466 23.58938403 H 32.51433520 32.94019839 24.13291225 NAME = C15H12N4O2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H12N4O2S/c20-11-7-5-10(6-8-11)9-16-19-14(17-18-15(19)22)12-3-1-2-4-13(12)21/h1-9,20-21H,(H,18,22)/b16-9+ # SMILES : Oc1ccc(cc1)/C=N/n1c(=S)[nH]nc1c1ccccc1O # Smarts: Unknown # Reference code: HEBKEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 36.38320380 52.37099588 58.66961084 H 31.61577107 51.67275936 59.41266187 H 35.03777076 51.32673767 58.76023664 H 38.35282797 51.90330313 58.23839415 S 39.46526570 54.65415907 58.02275645 O 36.39703943 62.27374341 58.52234718 N 36.74082603 54.55837420 58.66299252 N 37.68640685 52.64677466 58.40439452 N 36.40359188 55.88773119 58.53903467 C 37.99279950 53.97239563 58.37646771 C 35.79236489 53.54826239 58.81484591 C 34.37516691 53.67124200 59.12016359 C 33.75434009 54.90450851 59.41061751 H 34.35904044 55.80621692 59.40086158 C 32.39791343 54.98419723 59.69115271 H 31.94829458 55.95063730 59.91341381 C 31.61865633 53.82177706 59.68661573 H 30.55168166 53.87542263 59.90341467 C 32.20008038 52.59186127 59.41368861 C 33.57097030 52.49099514 59.13859855 C 37.27234893 56.74268424 58.98006810 C 37.03778367 58.16757672 58.84180641 C 37.96399316 59.06450046 59.39982146 H 38.84587892 58.67438993 59.90932730 C 37.77474629 60.43830156 59.30882994 H 38.50278505 61.12455628 59.74575253 C 36.64504494 60.93891805 58.65001630 C 35.71188583 60.05668632 58.08140770 H 34.84486742 60.46868115 57.56697782 C 35.91075666 58.69037913 58.17464868 H 35.19711205 58.00125386 57.72490311 H 37.11392072 62.77284261 58.94656710 H 38.19216392 56.42742224 59.48071474 NAME = C8H18N4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C8H18N4/c1-7(2)9-11(7)5-6-12-8(3,4)10-12/h9-10H,5-6H2,1-4H3/t11-,12+ # SMILES : CC1(C)NN1CCN1NC1(C)C # Smarts: Unknown # Reference code: HEHQIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.82075619 16.88873831 23.86446823 N 19.12880611 20.04703058 25.28627302 C 20.57576364 20.11744402 25.49415926 C 18.56389809 18.87769272 24.63471816 C 19.43111602 17.78321736 24.04966151 H 19.85829814 18.10073260 23.08754995 C 17.30322157 19.16852116 23.84866914 H 17.54246061 19.39837218 22.80051522 H 16.62976685 18.29909894 23.85576904 H 16.78006804 20.03343427 24.27499850 N 18.51193405 18.93942071 26.09694076 H 17.59563749 19.31227188 26.37424207 H 20.41731662 22.08466713 26.35626365 H 20.42696450 20.75301007 27.54847487 N 22.93739750 22.29337929 26.00627322 H 23.85369406 21.92052812 25.72897190 H 21.03201494 19.14813287 25.74695033 H 21.02236706 20.47978993 24.55473910 N 22.32052545 21.18576942 26.81694095 C 20.87356792 21.11535598 26.60905472 C 22.88543347 22.35510728 27.46849581 C 22.01821554 23.44958264 28.05355246 H 21.59103341 23.13206740 29.01566403 C 24.14610999 22.06427884 28.25454484 H 23.90687095 21.83442782 29.30269875 H 24.81956471 22.93370106 28.24744494 H 24.66926351 21.19936573 27.82821547 H 21.20514776 23.73483123 27.38002406 H 22.62857537 24.34406169 28.23874575 NAME = C14H20O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H20O2/c1-9-5-7-13(3)11(9)15-14(4)8-6-10(2)12(14)16-13/h5-8H2,1-4H3/t13-,14-/m0/s1 # SMILES : CC1=C2O[C@@]3(C)CCC(=C3O[C@]2(CC1)C)C # Smarts: Unknown # Reference code: HEJGOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.68769828 20.96194720 25.23995277 C 15.58115620 21.23913006 24.52690011 C 15.93405559 21.33018652 23.06191636 C 17.33798690 20.68673296 22.98191260 C 17.93717563 20.87849784 24.38717837 C 18.21097205 19.01910671 25.80460871 C 14.20980008 21.47566252 25.05897295 C 18.82861345 22.11501748 24.50012959 C 18.71804171 16.67068712 24.98937003 H 15.95189270 22.37960104 22.71565681 H 15.19963498 20.81159127 22.42606863 H 17.97213145 21.10840833 22.19151070 H 17.24322037 19.60736822 22.80321491 H 13.88139886 22.51263638 24.88093865 H 13.47422977 20.82497641 24.56037175 H 19.76912017 21.94516768 23.95929711 H 19.06232153 22.34417078 25.54656699 H 18.32505240 22.98790669 24.06291602 H 19.07041692 17.14501513 24.06534666 H 17.95203211 15.92333590 24.72913293 H 19.56217902 16.11377864 25.42771550 O 16.77594097 20.85597345 26.59654120 C 18.17827797 17.68125591 25.94178654 C 17.54021213 17.32454683 27.26264975 C 16.85626960 18.63859558 27.70650720 C 17.65947332 19.75240939 27.01026791 C 18.74667841 20.35798653 27.89774029 H 18.29515404 16.99487398 27.99943920 H 16.82492436 16.49292881 27.16579962 H 16.81272061 18.76728368 28.79564234 H 15.82977445 18.67365794 27.31788261 H 14.16547248 21.28843069 26.13875505 H 19.33323253 19.56236057 28.37689416 H 18.28569970 20.97429308 28.68104810 H 19.43278073 20.98527478 27.31641712 NAME = C8H5Cl3N2O3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H5Cl3N2O3/c9-8(10,11)7(14)12-5-1-3-6(4-2-5)13(15)16/h1-4H,(H,12,14) # SMILES : O=C(C(Cl)(Cl)Cl)Nc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: OBIDUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.91292950 35.33390206 24.93980879 H 33.12753520 31.55352166 27.52957563 C 33.39149951 33.48891059 25.96303462 H 32.47827183 33.48536234 26.55967294 C 33.62273360 34.52029845 25.06746752 Cl 34.50803583 27.80527251 28.36579991 Cl 34.88408660 30.16009393 30.05578300 C 34.12185834 29.51302580 28.56721746 C 34.73551113 30.33397308 27.36613025 O 35.78494957 29.97653866 26.87060620 C 34.79704311 34.50769187 24.31536603 C 35.73372027 33.48531221 24.44736633 H 36.63728488 33.51121031 23.84281980 N 35.04938296 35.60265216 23.36017535 O 34.19642301 36.49017648 23.27227869 O 36.09622241 35.56314573 22.70946567 N 34.01409301 31.44724203 27.04109179 C 34.32619749 32.44701339 26.11028593 C 35.50471532 32.44844166 25.34419900 H 36.22355895 31.64321325 25.45576077 NAME = C14H14O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H14O3/c1-7-4-10-6-8(2)12(9(3)15)14(17)13(10)11(16)5-7/h4-6,15-16H,1-3H3/b12-9- # SMILES : Cc1cc(O)c2c(c1)cc(c(c2[O])[C](O)C)C # Smarts: Unknown # Reference code: HEKWAV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.56025765 11.42846456 23.86723387 C 23.51490033 10.03286492 24.00932823 C 23.16433575 12.30834828 25.02183977 H 24.01027468 13.06573436 22.53763643 H 23.19635929 9.57670970 24.94671684 H 23.25053298 13.37114419 24.76703955 H 23.79755667 12.11522705 25.89975596 H 22.12626290 12.11369267 25.32768256 O 25.38927972 7.31389219 18.53158767 C 25.10626804 9.51411027 19.34769842 C 25.13861360 10.96558589 19.24544904 C 24.76751202 11.71830556 20.32743549 C 25.45968787 8.59531263 18.31748265 C 25.93239911 8.92289658 16.93000781 C 25.56112236 11.71430001 18.00622893 H 24.79403494 12.80573613 20.24433482 H 26.86149684 9.50491740 16.94300646 H 25.18835153 9.50395347 16.37248181 H 26.11173260 7.97927271 16.40598226 H 25.49559523 12.79186332 18.19437587 H 24.92224618 11.49409275 17.14037847 H 26.59670658 11.49600601 17.71250962 H 25.02899470 7.22467567 19.58768518 O 23.81114965 7.86075303 23.15366448 O 24.63350295 7.62650561 20.74336306 C 24.67791699 8.92798531 20.60576495 C 23.87443948 9.19066836 22.95989591 C 24.29851902 9.74999263 21.71277933 C 24.34301750 11.16589015 21.57383243 H 24.10487935 7.44550711 22.29468390 NAME = C14H9ClF2O2S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H9ClF2O2S/c1-9(13-8-11(16)4-7-14(13)17)20(18,19)12-5-2-10(15)3-6-12/h2-8H,1H2 # SMILES : Clc1ccc(cc1)S(=O)(=O)C(=C)c1cc(F)ccc1F # Smarts: Unknown # Reference code: ADUQAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.34090471 25.00812966 28.27463701 H 12.81022185 24.27299738 28.87679819 C 13.95800422 24.65443749 27.07613359 H 13.92482463 23.63344598 26.70075301 C 14.70431028 26.95473936 26.79078014 H 15.25603851 27.69166665 26.21127452 C 14.08008351 27.32397880 27.99304541 C 13.40886974 26.32488727 28.71174067 C 14.62698705 25.63949724 26.35709929 C 14.16927034 28.69961374 28.52625391 C 13.15937250 29.55412614 28.69742816 H 12.14851905 29.29244155 28.38486717 H 13.33142500 30.53182213 29.14605659 F 12.81678791 26.64164434 29.88889310 C 16.25455319 27.97192864 30.21519447 C 15.80137004 28.07363905 31.53235666 H 15.23056787 28.94656697 31.84529617 C 16.09281585 27.05758894 32.43722787 H 15.75416576 27.11656868 33.46961091 C 16.82998560 25.95140649 32.00557799 C 17.28697767 25.84815970 30.68982136 H 17.86410259 24.97926280 30.37998117 C 16.99423133 26.86755711 29.78759433 H 17.33984148 26.81603643 28.75665053 Cl 17.18686370 24.67816539 33.13132227 O 16.70754480 29.11693241 27.89053101 O 15.68930053 30.51007303 29.73830869 S 15.82078137 29.24319064 29.03834239 NAME = C19H17NS:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H17NS/c20-21-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,20H2 # SMILES : NSC(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HELCEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.65419800 14.76635464 17.29440186 H 29.75963718 14.01069006 16.51783004 H 28.49289072 12.27452615 18.57323026 H 27.69781559 10.38860541 17.19387943 N 29.19952605 12.63422738 20.93771255 H 28.90841892 11.69525385 21.19514926 H 28.83487036 13.33720368 21.57501599 C 30.06658903 15.54159144 19.53237584 C 29.39079951 16.72711131 19.24872659 C 28.83861040 16.93850142 17.98408395 C 28.97893413 15.95371710 17.00703541 H 30.50772520 15.38698000 20.51699268 H 29.29698606 17.49091271 20.02116780 H 28.30565999 17.86317171 17.76268743 H 28.56167585 16.10598216 16.01141157 S 30.87157410 12.76722955 20.67440171 C 31.01536169 13.26746449 18.83711601 C 32.52189818 13.53286735 18.75561897 C 33.43526640 12.58085173 19.24527935 C 34.80902105 12.81283289 19.19509442 C 35.30373236 13.99459313 18.64263839 C 34.40923587 14.94130018 18.14426529 C 33.03358532 14.71586414 18.20606431 C 30.55545975 12.10353808 17.95840130 C 29.19997507 11.72410364 17.95660722 C 28.75286190 10.66358380 17.17259540 C 29.64170975 9.96558834 16.35171214 C 30.98066734 10.35013988 16.32132200 C 31.43158164 11.40797581 17.11406725 H 33.06625411 11.64356848 19.66036353 H 35.49479704 12.06059432 19.58518416 H 36.37782985 14.17469431 18.59916505 H 29.28964222 9.14043951 15.73262703 H 31.68538288 9.83112145 15.67110641 H 32.47893745 11.69821736 17.06213342 H 34.78049639 15.86748573 17.70519770 H 32.35163239 15.46985970 17.81798384 NAME = C13H15NS2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H15NS2/c1-13(2)11(16-12(14-13)15-3)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9- # SMILES : CSC1=NC(/C(=C/c2ccccc2)/S1)(C)C # Smarts: Unknown # Reference code: HEMLIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 37.06572882 29.72265527 38.07522497 C 36.88794667 30.87369040 36.77071418 H 41.48629642 30.28924389 31.97594915 H 39.70379181 30.66140402 33.60866198 C 35.66912437 30.20787852 39.12057126 H 34.72580663 30.09134894 38.57757637 H 35.69608906 29.53035603 39.98134359 H 35.78149490 31.24493018 39.45247021 N 35.99040261 31.77094647 36.67031159 C 36.11036071 32.58140315 35.45385318 C 37.33241977 32.08951041 34.63709776 C 36.29993913 34.04799015 35.88361253 C 34.81228764 32.40652077 34.64369055 C 37.71361419 32.64170010 33.46192803 C 38.80813198 32.33866102 32.55092477 C 38.93517565 33.13568722 31.39213835 C 39.95006039 32.92029967 30.46626382 C 40.87717358 31.89476682 30.66803194 C 40.77019231 31.09358710 31.80647875 C 39.75402284 31.30882121 32.73458983 H 37.08844855 33.47429294 33.12578601 H 38.21532790 33.93917757 31.22681452 H 40.01922413 33.55484596 29.58248597 H 41.67436723 31.72149039 29.94562559 H 35.45388202 34.36254937 36.50758755 H 37.22425888 34.15962613 36.46337670 H 36.35813801 34.70766468 35.00836754 H 33.95162395 32.70570427 35.25516558 H 34.83246875 33.02265780 33.73559221 H 34.68508018 31.35803214 34.34786129 NAME = C14H12O4S2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H12O4S2/c1-14(11-7-3-2-4-8-11)19(15,16)12-9-5-6-10-13(12)20(14,17)18/h2-10H,1H3 # SMILES : O=S1(=O)c2ccccc2S(=O)(=O)C1(C)c1ccccc1 # Smarts: Unknown # Reference code: HEMWEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.47937975 33.81519593 38.83421310 S 19.64296005 33.94537950 41.54000851 S 17.34614220 32.14405297 41.98392002 O 16.88387968 32.59604024 43.28259471 O 16.50896577 31.26157802 41.18924972 C 17.89865184 33.59350324 40.90552098 C 18.96401299 31.41092107 42.18826676 C 19.15680656 30.07811895 42.54589359 H 18.30254101 29.41719144 42.68546840 C 20.46404366 29.61982059 42.70746011 H 20.63749490 28.58229858 42.99064549 C 21.55303928 30.47389042 42.49654686 C 21.35488417 31.80211008 42.12032937 H 22.19440883 32.46977483 41.93188184 C 20.04653883 32.25989984 41.97876952 C 18.05448829 33.04515978 39.48737108 H 18.72772130 32.18020866 39.46213752 H 16.50878795 34.88411149 38.94394175 O 19.61487755 34.73769028 42.75491323 O 20.47068641 34.36910272 40.42355257 C 16.99022831 34.78956986 41.05700952 C 16.35239374 35.32511725 39.92534286 C 15.50904936 36.42832325 40.03525915 H 15.02633857 36.82459778 39.14226821 C 15.28519400 37.01960999 41.27811179 H 14.62525920 37.88263266 41.36459079 C 15.91267924 36.49690670 42.40838337 H 15.74653412 36.94912181 43.38566064 C 16.75729310 35.39405504 42.30603479 H 17.23468620 35.00447112 43.19844424 H 22.56772506 30.09616813 42.61684478 NAME = C17H16N2O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H16N2O3/c1-12(20)16(17(21)13-6-4-3-5-7-13)19-18-14-8-10-15(22-2)11-9-14/h3-11,18H,1-2H3/b19-16+ # SMILES : COc1ccc(cc1)N/N=C(/C(=O)c1ccccc1)\C(=O)C # Smarts: Unknown # Reference code: HENJOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.61947482 17.96975055 28.37685641 C 5.80633063 16.58130955 28.46541533 C 7.10669990 16.06327671 28.57255535 C 8.19848517 16.91607558 28.59019864 C 8.01077853 18.30474973 28.50162186 C 3.46122587 16.13252611 28.34820190 H 4.62228203 18.39580642 28.29245796 H 7.23713873 14.98439970 28.64015128 H 3.30079555 16.67974341 27.40590137 H 3.19150025 16.77914814 29.19812002 H 2.82989277 15.23894848 28.35932324 C 6.71714431 18.82596588 28.39530449 C 8.45750964 23.17312276 28.51902491 C 7.99736040 24.22477090 27.71337896 C 6.75142447 24.80204846 27.94461320 C 5.95979660 24.35457296 29.00543028 C 6.42068075 23.32584432 29.82982721 C 7.65671435 22.73013000 29.58283824 H 6.58164322 19.90381400 28.32649100 H 8.63730988 24.57812950 26.90550960 H 6.39737072 25.60703514 27.30044745 H 4.98799127 24.81149968 29.19346277 H 5.81475468 22.98593302 30.66996746 H 8.00787002 21.92915797 30.23066018 H 9.20697713 16.50938883 28.67314734 O 11.65265377 19.43764630 28.76833984 O 10.70409234 23.40053172 27.80833404 N 9.14252135 19.13009314 28.52937357 N 9.03264010 20.42011719 28.43044547 C 10.11696469 21.19960253 28.46969318 C 11.47840802 20.67258014 28.66573653 C 9.83531925 22.64015032 28.24178393 C 12.66650270 21.58816509 28.78551404 H 10.11759342 18.76561411 28.63864851 H 12.46209941 22.44443968 29.43992133 H 13.51365519 21.00342597 29.15924044 H 12.91056957 22.01680727 27.80429003 NAME = C24H14:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C24H14/c1-2-8-16-14-22-21(13-15(16)7-1)24(22)23-19-11-5-3-9-17(19)18-10-4-6-12-20(18)23/h1-14H # SMILES : c1ccc2c(c1)C(=C1c3c1cc1c(c3)cccc1)c1c2cccc1 # Smarts: Unknown # Reference code: HEQFUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.64473284 28.99199714 23.41091301 C 29.08721758 28.06882033 22.52319721 C 28.39193115 28.49901135 21.38522670 C 28.23976785 29.86158995 21.11122090 C 28.79212498 30.79174191 21.99020782 H 30.18460286 28.65149775 24.29470517 H 29.19357572 27.00153525 22.71668318 H 27.96492800 27.76125885 20.70592894 H 27.69672331 30.18489097 20.22248044 C 30.67303006 31.53622873 25.03236390 C 29.96140873 31.53141601 23.87562472 C 28.80242215 32.25511717 21.97769313 C 28.26325164 33.17777480 21.08276108 C 28.43464276 34.54256051 21.33340959 C 29.13597721 34.98232396 22.46398532 C 29.68045390 34.06671238 23.36749753 C 29.51372758 32.70230979 23.12457386 H 27.71584556 32.84698533 20.19946664 H 28.01811897 35.27451372 20.64145016 H 29.25732216 36.05116179 22.63920967 H 30.22513973 34.41478299 24.24536403 C 31.31550151 30.83841536 26.08980979 C 31.90387929 30.07594764 27.05911074 C 32.55242478 30.82165155 28.09691998 C 33.20281645 30.15402765 29.16463871 C 33.83372242 30.85117719 30.17436666 H 31.90459395 28.98559890 27.08126087 H 33.19555304 29.06312177 29.17399304 H 34.32626360 30.31238206 30.98358715 C 33.84330418 32.26256231 30.16280733 C 33.22182198 32.95157611 29.14171190 C 32.56234360 32.27543824 28.08497289 C 31.92400101 33.01275242 27.03491016 C 31.32515679 32.24255563 26.07820323 H 34.34317684 32.80781764 30.96315533 H 33.22947930 34.04248918 29.13307259 H 31.93969040 34.10320678 27.03909031 NAME = C10H16O7:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C10H16O7/c1-3-9(14)4-16-8(13)10(9)6(12)5(11)7(15-2)17-10/h5-7,11-12,14H,3-4H2,1-2H3/t5-,6-,7-,9-,10+/m0/s1 # SMILES : CO[C@H]1O[C@]2([C@H]([C@@H]1O)O)C(=O)OC[C@@]2(O)CC # Smarts: Unknown # Reference code: HEQMOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.37590653 23.99108968 37.12159246 O 34.63206205 25.03316016 36.05432196 O 34.95389043 24.38303051 33.54186074 H 34.57402291 23.97477269 34.34154222 O 33.47714007 25.50470595 38.05874741 O 34.76873499 27.35887502 33.41681275 O 33.50133991 27.65240760 35.25901521 C 34.72412084 25.32923284 37.47544775 H 35.25322293 24.47764968 37.94573860 H 34.80318938 27.47127984 37.53144067 C 34.41179061 27.09781773 34.69913552 C 32.69352183 24.31189434 38.12428970 H 31.81022413 24.55133342 38.72474802 H 37.07402183 23.31723687 32.46814444 H 38.75278322 23.52838130 33.01329746 O 36.83998621 27.85562686 35.83909175 H 37.36614934 28.23655338 36.56020812 O 36.38953909 26.73216919 38.68989094 H 35.85993890 26.99507910 39.45796924 C 36.34589216 26.60634632 36.28675469 H 37.17388355 25.89031739 36.44262070 C 35.34859519 26.00249642 35.28249263 C 35.51957043 26.63504944 37.56789602 C 37.30372597 24.69789448 34.13624404 H 37.24664275 23.93980825 34.93446982 H 38.02596936 25.45820569 34.47036215 C 37.80094234 24.04746311 32.84340135 H 37.97181902 24.79071222 32.05193060 C 35.91826530 25.33977343 34.00056552 C 35.87501366 26.51489031 33.01389433 H 36.79689040 27.11190932 33.04570200 H 35.67487003 26.17422370 31.99247886 NAME = C26H20N2S2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C26H20N2S2/c1-2-8-22(18-30-24-14-4-10-20-12-6-16-28-26(20)24)21(7-1)17-29-23-13-3-9-19-11-5-15-27-25(19)23/h1-16H,17-18H2 # SMILES : c1ccc(c(c1)CSc1cccc2c1nccc2)CSc1cccc2c1nccc2 # Smarts: Unknown # Reference code: WOBXOA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 9.55044154 11.60464029 16.29360444 C 9.86116223 12.19745083 17.43315482 H 9.15569509 12.05990904 18.25482830 C 10.95619107 11.25600438 12.91886446 H 10.69267331 10.79966483 11.96503688 C 10.06829024 11.13993421 13.97927259 C 10.39644161 11.74922111 15.23645153 S 8.63367237 10.13385679 13.72828728 C 7.22717850 11.21351270 14.26033983 H 7.45749792 11.57986403 15.26672752 H 7.17080052 12.05876183 13.56458475 C 5.96376633 10.40386213 14.21886651 C 5.11560236 10.50239040 13.10830303 H 5.39615458 11.16803904 12.29062028 C 3.93032915 9.77331432 13.03446579 H 3.28412019 9.86977088 12.16216009 C 3.57882505 8.92154596 14.08176132 C 4.41924848 8.80618922 15.18749224 H 4.14824961 8.14089827 16.00880673 C 5.61384816 9.53163171 15.27201632 C 6.49450369 9.37200807 16.48149171 H 7.54965918 9.54637654 16.23157510 H 6.38391859 8.36201855 16.89878118 S 5.98252089 10.60041916 17.74536229 C 9.17313284 9.34312944 19.99310633 H 9.96415988 8.59630450 19.92296742 C 8.22355443 9.41917107 18.95142587 H 8.32441095 8.74008240 18.10877200 C 7.20171020 10.35950379 18.98503803 C 9.12065934 10.19104820 21.07810599 H 9.85928696 10.12738572 21.87777239 N 6.10895993 12.15963023 20.11773848 C 6.02409962 12.98887966 21.14259810 H 5.20001277 13.70715906 21.11729378 C 8.08837645 11.15960731 21.15747600 C 7.11721419 11.24913602 20.10829166 C 6.92559293 12.98463264 22.23196935 H 6.79742685 13.69630560 23.04695161 C 7.95503216 12.07007055 22.23411369 H 8.67295382 12.03291777 23.05535480 C 11.02717491 12.97129272 17.63001872 H 11.21349306 13.43428653 18.59824656 C 11.90766510 13.10985682 16.58272228 H 12.82807205 13.68651715 16.69011945 C 11.62131785 12.49297078 15.34045343 C 12.50055920 12.57543212 14.23218499 H 13.43031509 13.13698497 14.33414702 C 12.17548793 11.95398915 13.04716078 H 12.84706200 12.01478253 12.19093719 NAME = C12H16N2O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H16N2O2/c1-9(10-5-3-2-4-6-10)14-8-11(7-13)16-12(14)15/h2-6,9,11H,7-8,13H2,1H3/t9-,11-/m1/s1 # SMILES : NC[C@@H]1CN(C(=O)O1)[C@@H](c1ccccc1)C # Smarts: Unknown # Reference code: HERKEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.26003755 29.52511924 22.60785664 O 24.69480741 26.45643478 24.23539847 C 27.27474517 25.69517197 19.67662078 C 26.35134548 25.69070493 20.72628575 C 26.71304511 26.06725339 22.16084714 C 25.54569311 25.06784857 18.10287364 C 26.87524265 25.38578350 18.37277258 C 25.01548358 25.36678175 20.44271777 C 24.61450756 25.05751923 19.14555007 H 26.26651507 25.31644532 22.83069184 H 25.23436449 24.82535787 17.08699393 H 27.60976736 25.39438126 17.56727389 H 23.57351061 24.80277462 18.94639436 H 24.28498984 25.35649765 21.25377123 H 28.31955898 25.93879539 19.86685324 H 28.70490620 25.19637388 22.25151459 O 24.50340644 28.61210174 23.51316582 N 26.02353789 27.30407815 22.52543624 C 25.05250954 27.34583656 23.49217092 C 23.84525883 29.45384727 21.32290177 C 26.19761183 28.57274512 21.84974958 C 24.97321109 29.36000228 22.35951077 C 28.20912609 26.15121316 22.46810091 H 25.24415075 30.36042371 22.72507732 H 28.71452401 26.93443971 21.88631891 H 26.17276659 28.44998853 20.75492751 H 24.21581022 30.04049236 20.46688898 H 28.35016540 26.37646322 23.53210523 H 23.64403999 28.43910829 20.94078874 H 27.15139068 29.05542909 22.11930324 H 22.71994108 31.00258123 22.07125787 NAME = C16H12ClN3OS:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H12ClN3OS/c17-13-6-7-15(21)12(8-13)9-18-20-16-19-14(10-22-16)11-4-2-1-3-5-11/h1-10,21H,(H,19,20)/b18-9+ # SMILES : Clc1ccc(c(c1)/C=N/Nc1scc(n1)c1ccccc1)O # Smarts: Unknown # Reference code: HESDIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.32833513 43.25412335 46.76409285 H 28.51334103 43.65332377 47.36489197 C 29.36728618 41.88806480 46.46160716 H 30.41879646 40.30024570 45.46763614 C 40.45808992 42.80465974 39.41518261 H 41.14615514 43.52737535 38.97649737 C 40.65659043 41.43632720 39.21187734 H 41.50050218 41.08669537 38.61754313 H 39.90676466 39.45370583 39.61961309 S 35.63755873 44.16153471 42.91729796 O 32.33250323 44.44605331 45.09030844 H 32.99095597 43.92038532 44.56335528 N 36.39691803 41.86508142 41.97548791 N 34.41073480 41.73590372 43.21135990 H 34.38402962 40.73198317 43.02168636 N 33.45748704 42.33437434 43.94262754 C 37.33474452 42.79259799 41.55921542 C 37.08509113 44.08113883 41.97810336 H 37.66287694 44.98238484 41.80934714 C 35.46480985 42.44071624 42.68441979 C 32.48133709 41.61781782 44.41923271 H 32.43663256 40.53473908 44.22656872 C 31.42529509 42.19956311 45.21180885 C 31.38465514 43.58846734 45.52040802 C 30.33223182 44.09218188 46.29405208 C 30.39835332 41.36526411 45.69742480 C 38.47614374 42.34313891 40.74744368 C 39.37985862 43.25341828 40.17230906 H 39.23661994 44.32537831 40.30793757 C 39.76278013 40.52336608 39.77346593 C 38.68320292 40.97003711 40.53294649 H 37.98281520 40.26259718 40.97290576 H 30.31915617 45.15764103 46.51896324 NAME = C14H22O2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3 # SMILES : CC(c1cc(O)c(cc1O)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: HESKOF01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.69719192 38.70445229 36.31520833 C 26.48550008 37.97607490 37.77005405 H 25.43064260 37.97414111 38.06366917 H 26.58610964 37.38733728 36.84774643 H 27.06268285 37.47217182 38.55887665 O 26.86891372 41.60442297 33.10666282 H 27.80081080 41.36988609 33.23756730 C 24.77990806 41.41123558 34.29206890 C 26.16839676 41.18912042 34.22482834 C 22.48869506 42.21056285 33.51081043 H 22.02042807 41.22546410 33.64706249 H 22.31032106 42.80959580 34.41502335 H 21.96776728 42.70785158 32.68153611 C 23.98593443 42.10084072 33.17182930 C 24.16123156 40.95627819 35.46151683 H 23.08558301 41.09733547 35.57754523 C 26.84543567 40.55703677 35.26880016 H 27.92106802 40.41588779 35.15273586 C 24.52142638 43.53578045 32.95750209 H 23.94358232 44.03891073 32.16867137 H 24.42204250 44.12573391 33.87916440 H 25.57595493 43.53693000 32.66274638 C 24.10896554 41.28393472 31.86444094 H 23.52828371 41.76523961 31.06415360 H 25.14888934 41.20312247 31.53136586 H 23.71402087 40.26839369 32.00610509 O 24.13771618 39.90868145 37.62355427 H 23.20587779 40.14352948 37.49279393 C 27.02055597 39.41152431 37.55802347 C 28.51800787 39.30295672 37.21960515 H 28.98563817 40.28844260 37.08399201 C 26.22674014 40.10198424 36.43820101 C 24.83826753 40.32417124 36.50547773 C 26.89665416 40.22652932 38.86650550 H 27.29035219 41.24274060 38.72619560 H 25.85669999 40.30563822 39.19985593 H 27.47805449 39.74482560 39.66602707 NAME = C12H16Cl4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H16Cl4/c1-7-5-9(3)10(4,12(9,15)16)6-8(7,2)11(7,13)14/h5-6H2,1-4H3/t7-,8+,9-,10+ # SMILES : C[C@]12C[C@@]3(C)C([C@]3(C[C@@]2(C1(Cl)Cl)C)C)(Cl)Cl # Smarts: Unknown # Reference code: HEVNAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 21.65315346 28.56963704 27.37788772 C 22.50024966 29.68616270 28.46752121 C 23.80689376 30.32793812 28.04489745 C 24.91330143 30.45086156 29.08856784 C 22.52467526 31.17342641 28.17549265 C 24.37366753 30.01724500 26.67289372 C 21.83014975 31.69445112 26.93200865 H 22.18295455 33.13755276 28.93091968 H 25.83700519 30.72776919 28.55894184 H 25.04818170 29.15138276 26.73427830 H 23.60709629 29.78228124 25.92954848 H 24.95538238 30.87731613 26.31416802 H 22.34175591 32.60056332 26.57982258 H 21.80408681 30.97008166 26.11349203 H 20.79004825 31.96049274 27.16845366 Cl 22.30221803 29.12668042 30.14575044 Cl 25.61939585 34.01636296 31.05931446 C 24.77229965 32.89983730 29.96968097 C 23.46565555 32.25806188 30.39230473 C 22.35924789 32.13513844 29.34863433 C 24.74787405 31.41257359 30.26170953 C 22.89888178 32.56875500 31.76430845 C 25.44239957 30.89154888 31.50519352 H 25.08959477 29.44844724 29.50628250 H 21.43554412 31.85823081 29.87826033 H 22.22436762 33.43461724 31.70292387 H 23.66545302 32.80371876 32.50765369 H 22.31716694 31.70868387 32.12303415 H 24.93079341 29.98543668 31.85737960 H 25.46846251 31.61591834 32.32371014 H 26.48250107 30.62550726 31.26874852 NAME = C12H18Br2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H18Br2/c1-9-5-11(3)8(14)12(11,4)6-10(9,2)7(9)13/h7-8H,5-6H2,1-4H3/t7-,8-,9+,10-,11+,12- # SMILES : Br[C@@H]1[C@]2([C@]1(C)C[C@]1([C@](C2)(C)[C@H]1Br)C)C # Smarts: Unknown # Reference code: HEVNIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.41833352 25.07827625 28.16643285 C 17.76670466 26.23295751 28.14749679 H 14.98478181 24.09022542 28.31137455 H 17.95926528 25.76252831 27.17024953 H 18.70479687 26.14762427 28.71854817 C 16.71923800 25.38886379 28.86134771 C 15.40830687 26.03329675 29.33245238 C 17.35358029 24.26430254 29.66042832 C 14.72957572 25.55435694 30.60349828 H 17.92302351 24.67267775 30.50775439 H 16.61953339 23.55337068 30.05658022 H 18.05058941 23.69718241 29.02611731 H 13.67042202 25.85093704 30.60056602 H 15.20570755 26.00853579 31.48442060 H 14.76400692 24.46547556 30.72329024 C 16.20610616 28.35913621 28.37080034 C 17.51703730 27.71470325 27.89969566 C 15.57176388 29.48369746 27.57171972 C 18.19576844 28.19364306 26.62864976 H 15.00232066 29.07532225 26.72439365 H 16.30581078 30.19462932 27.17556782 H 14.87475476 30.05081759 28.20603073 H 19.25492215 27.89706296 26.63158202 H 17.71963662 27.73946421 25.74772744 H 18.16133725 29.28252444 26.50885781 Br 17.89162284 28.11815500 30.89018320 C 17.50701065 28.66972375 29.06571519 C 15.15863951 27.51504249 29.08465125 H 17.94056236 29.65777458 28.92077349 H 14.96607888 27.98547169 30.06189851 H 14.22054730 27.60037573 28.51359987 NAME = C17H17ClO:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H17ClO/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2/t15-,16-,17+ # SMILES : Cl[C@@H]1C[C@@H](O[C@@H](C1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HEWJIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.69746245 53.78346210 50.71137975 C 41.62554647 51.83355336 49.76197182 H 40.72252392 52.07543084 49.18588447 H 41.55182770 50.78125539 50.07310545 H 39.30517529 54.01281919 50.95513692 C 40.49359639 52.48987356 51.91768380 C 39.32599359 53.23567294 51.72173418 C 40.51377294 51.50633359 52.91291244 H 41.42555778 50.93434548 53.07802078 C 39.38299650 51.27414240 53.69624926 H 39.41226094 50.50981642 54.47306957 C 38.21861177 52.01635873 53.49063978 H 37.33654562 51.83369549 54.10416874 C 38.19264829 52.99922962 52.49976397 H 37.29088914 53.58972731 52.33752590 Cl 42.87800000 50.93989787 47.48264215 C 44.06686553 52.71909356 51.02536558 H 44.05853755 53.78346210 50.71137975 C 44.13045353 51.83355336 49.76197182 H 45.03347608 52.07543084 49.18588447 H 44.20417230 50.78125539 50.07310545 C 42.87800000 52.04532201 48.92614184 H 42.87800000 53.05531793 48.49173790 H 46.45082471 54.01281919 50.95513692 O 42.87800000 52.45397791 51.77097798 C 45.26240361 52.48987356 51.91768380 C 46.43000641 53.23567294 51.72173418 C 45.24222706 51.50633359 52.91291244 H 44.33044222 50.93434548 53.07802078 C 46.37300350 51.27414240 53.69624926 H 46.34373906 50.50981642 54.47306957 C 47.53738823 52.01635873 53.49063978 H 48.41945438 51.83369549 54.10416874 C 47.56335171 52.99922962 52.49976397 H 48.46511086 53.58972731 52.33752590 NAME = C8H6ClNO4:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3 # SMILES : COC(=O)c1cc(Cl)ccc1N(=O)=O # Smarts: Unknown # Reference code: OBOWAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.76669762 49.79103959 35.13574081 C 41.15753103 51.05906104 34.80244044 H 40.10558544 50.95534310 35.07932188 H 41.25807673 51.24673094 33.72648899 O 41.83540174 46.26577693 32.96059301 O 43.81161037 50.66052244 34.63366677 N 42.41949958 47.28915796 33.31979248 C 43.27750612 47.19863013 34.51735289 C 43.77399901 45.94381510 34.86448117 H 43.47916939 45.07970631 34.27318278 C 44.64441490 45.81918782 35.93985313 H 45.05140586 44.84926184 36.21724776 C 45.00233231 46.96347871 36.65766616 C 44.49902923 48.21886740 36.31510638 H 44.78606828 49.09969106 36.88593445 C 43.62084784 48.34958378 35.23808294 C 43.09846389 49.72834088 34.93311583 H 41.63119019 51.87394337 35.36220124 Cl 46.08924235 46.82468013 37.99899045 NAME = C20H13N3O:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C20H13N3O/c21-11-15-17(13-7-3-1-4-8-13)20(24)18(16(12-22)19(15)23)14-9-5-2-6-10-14/h1-10,24H,23H2 # SMILES : N#Cc1c(c2ccccc2)c(O)c(c(c1N)C#N)c1ccccc1 # Smarts: Unknown # Reference code: HEXGAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 15.50611288 46.16695014 34.43534168 C 16.20857051 47.07588182 34.22702105 H 18.22521835 45.71805280 34.14856225 H 19.87133859 46.19006955 33.88024305 C 20.97047355 52.91061967 31.71272270 H 20.90204049 53.51470026 30.80817665 H 19.17143813 51.80801685 31.27835447 O 17.34096743 51.74249577 33.33890214 C 18.51772099 47.73851454 33.89164200 C 19.45369717 48.76500128 33.59251053 C 19.06133681 50.10712069 33.39736968 C 17.69418954 50.42941570 33.48521095 C 16.73669948 49.44203813 33.77048120 C 17.15097322 48.10795330 33.97280387 C 20.07643039 51.15237597 33.12664837 C 19.99636328 51.95052256 31.97488621 C 15.30484311 49.81796612 33.88606128 C 14.61587336 50.34430396 32.77876323 C 13.27348793 50.70859324 32.88776870 C 12.60294864 50.55514024 34.10167074 C 13.27833416 50.03283681 35.20634465 C 14.61896667 49.66805207 35.10199133 C 20.81023795 48.36129809 33.45315165 H 16.37617002 51.80818340 33.46808697 H 15.13044274 50.43883260 31.82161392 H 12.74924930 51.10331642 32.01782964 H 11.55405844 50.83792920 34.18605145 H 12.75871086 49.90797917 36.15588586 H 15.14422646 49.26467935 35.96726528 N 21.88256346 47.91078240 33.35454005 C 21.14491684 51.34894598 34.01473632 C 22.11256466 52.31779873 33.75521948 C 22.03038168 53.09887342 32.60231056 H 21.21206801 50.74578240 34.91982763 H 22.93388593 52.46027059 34.45702388 H 22.78995935 53.85282895 32.39673918 NAME = C14H12N4O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H12N4O2/c15-6-13(7-16)4-9(5-19)12(18)14(13,8-17)10-2-1-3-11(10)20/h5,10H,1-4,18H2/t10-,14-/m0/s1 # SMILES : O=CC1=C(N)[C@](C(C1)(C#N)C#N)(C#N)[C@H]1CCCC1=O # Smarts: Unknown # Reference code: HEYQEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.15942236 27.78579138 25.95699789 H 25.01473838 27.89064944 24.41056610 C 27.33273081 31.74977786 21.83351998 C 27.51173885 30.22985897 21.73476089 H 28.22089016 32.34404830 21.58241528 H 28.56035565 29.95122361 21.91159799 H 26.52046823 32.11636387 21.18624764 H 27.23075661 29.82929864 20.75439554 O 21.69917122 30.53450644 24.11743175 N 23.93916004 32.02728183 24.54848922 O 26.59761656 33.10065263 23.72733773 C 26.85426378 30.66509973 24.01215718 C 24.43994299 30.83359222 24.86592469 C 23.75707363 29.63319513 24.84648096 C 25.90802282 30.64998665 25.25284858 C 24.63572741 28.48319432 25.25654165 C 22.37431076 29.55454991 24.47163543 C 25.49095224 29.35662487 27.39052815 C 25.83364337 29.20689770 25.96770674 C 26.90326262 32.02041371 23.26794122 C 26.62852008 29.66377770 22.86537400 C 27.09436044 28.46797970 25.86016674 C 26.37748610 31.65633965 26.21062763 N 26.76919944 32.42180202 26.99138993 N 25.17850827 29.42942492 28.50635091 H 27.88087461 30.51308468 24.39634833 H 22.95135687 32.03239839 24.27392455 H 25.57048082 29.66759752 22.56114540 H 26.90724889 28.63787779 23.12810304 H 21.90232111 28.54547806 24.51518855 H 24.51135281 32.86446868 24.58782665 NAME = C18H16N2O:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H16N2O/c21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15/h4-13H,1-3H2/b16-12+,17-13+ # SMILES : O=C1/C(=C/c2ccncc2)/CCC/C/1=C\c1ccncc1 # Smarts: Unknown # Reference code: HEYWEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.78739846 36.73538646 36.40413140 N 21.87253507 32.46147743 41.15659813 C 23.41876007 36.23782902 37.77762709 C 23.03329402 34.93911066 37.84343986 C 21.61581914 33.77728677 41.16278646 C 21.96213497 34.64868319 40.13188832 C 22.61999714 34.14511350 38.99389959 C 22.85741870 32.75716935 38.97497102 C 22.48440996 31.97673995 40.06479869 H 23.72899604 36.58309141 39.87274963 H 23.08176468 34.39992425 36.89269964 H 21.09726794 34.15871040 42.04605549 H 21.68276925 35.69737192 40.20463022 H 23.34256777 32.29835621 38.11288156 H 22.67956992 30.90159749 40.06253998 N 26.29074382 42.16935081 33.44855531 C 24.29238890 38.14804375 36.26396416 C 24.65780230 38.51447495 35.01013992 C 25.46003178 42.18557276 34.50065963 C 24.89169154 41.04711786 35.06883723 C 25.18446756 39.78307806 34.52274435 C 26.03011162 39.77222719 33.39662381 C 26.55744046 40.96663608 32.91585101 H 24.58173352 37.71929309 34.26256066 H 25.23121522 43.17134663 34.91352257 H 24.19910985 41.15662370 35.90022137 H 26.27880647 38.82839881 32.91037869 C 24.40869299 39.01455605 37.49172735 C 24.66997000 38.18839537 38.74991120 C 23.55419856 37.16562341 38.95755801 H 25.20235876 39.76089444 37.34789402 H 23.47346468 39.58653112 37.63447182 H 25.63813965 37.67064218 38.66166320 H 24.74184588 38.84927614 39.62497915 H 22.60436275 37.70832925 39.11705714 H 27.22575076 40.96309716 32.05135454 NAME = C7H10F6O4:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C7H10F6O4/c1-16-4(14,6(8,9)10)3-5(15,17-2)7(11,12)13/h14-15H,3H2,1-2H3/t4-,5-/m0/s1 # SMILES : CO[C@](C(F)(F)F)(C[C@@](C(F)(F)F)(OC)O)O # Smarts: Unknown # Reference code: OBOYOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 123, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.88104916 39.64627465 31.18796644 H 21.52975835 39.80668826 32.93938578 F 21.21508307 43.78042353 32.23011751 F 21.63634406 43.99324275 34.36452515 F 20.31464442 42.40180033 33.66715375 O 22.55558017 41.38130470 32.00653064 O 22.69672273 41.35314220 34.36405848 C 21.44043642 43.09088167 33.37417685 C 22.67999552 42.14542482 33.22375833 H 23.83300785 43.63551788 32.15852182 H 20.57560304 40.74128793 31.73557503 H 24.25870845 41.12875992 31.56342243 C 26.33895050 40.33468927 34.09883757 H 26.02387571 39.64627465 34.88988210 H 26.37516652 39.80668826 33.13846276 F 26.68984181 43.78042353 33.84773104 F 26.26858081 43.99324275 31.71332340 F 27.59028046 42.40180032 32.41069479 O 25.34934471 41.38130470 34.07131790 O 25.20820215 41.35314220 31.71379006 C 26.46448846 43.09088167 32.70367169 C 25.22492936 42.14542482 32.85409021 C 23.95246244 42.99434406 33.03892427 H 24.07191703 43.63551788 33.91932673 H 27.32932184 40.74128792 34.34227351 H 23.64621643 41.12875992 34.51442611 NAME = C18H14N4S3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H14N4S3/c1-3-21-9-5-7-23-17(9)11-13-14(20-25-19-13)12-16(15(11)21)22(4-2)10-6-8-24-18(10)12/h5-8H,3-4H2,1-2H3 # SMILES : CCn1c2=C[CH]Sc2c2c1c1n(CC)c3c(c1c1c2ns[n]1)scc3 # Smarts: Unknown # Reference code: HICJAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.07585454 22.06182834 18.45224698 H 20.19993901 21.03088905 18.13266518 C 19.97387689 23.11879766 17.57523410 H 19.98333558 23.07881658 16.49092924 C 19.83492717 23.90769893 19.90511811 H 19.69134136 19.45761178 19.82354043 C 19.98890066 23.00688545 21.98714275 C 20.00122930 23.00688545 23.41599931 N 20.07101184 21.95963680 21.05915809 N 19.91911811 21.95963680 24.34398397 C 20.00835413 22.52387584 25.61366899 C 19.91427542 22.06182834 26.95089508 H 19.79019095 21.03088905 27.27047688 C 20.01625306 23.11879766 27.82790796 H 20.00679437 23.07881658 28.91221282 C 20.15520279 23.90769893 25.49802395 C 20.77829162 20.69180301 21.25956781 C 19.21183833 20.69180301 24.14357425 H 21.70138118 20.72496388 20.65837925 H 18.28874878 20.72496388 24.74476281 H 21.09773267 20.65363690 22.30523904 H 18.89239729 20.65363690 23.09790303 C 19.96580760 19.45511917 20.88507447 C 20.02432236 19.45511917 24.51806760 H 20.29878860 19.45761178 25.57960163 H 20.55816694 18.55031994 21.07559188 H 19.43196302 18.55031994 24.32755018 H 19.03704822 19.38304151 21.46460931 H 20.95308173 19.38304151 23.93853275 S 19.77913828 24.65597648 18.35782295 S 19.99506498 27.74521517 22.70157103 N 19.82462178 26.70350135 21.45189120 N 20.16550818 26.70350135 23.95125086 C 19.89865235 25.47361328 21.98508228 C 20.09147760 25.47361328 23.41805978 C 19.86558040 24.23727383 21.28393079 C 20.12454955 24.23727383 24.11921127 S 20.21099168 24.65597648 27.04531912 NAME = C13H10ClNO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H10ClNO/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,(H,15,16) # SMILES : Clc1ccc(cc1)C(=O)Nc1ccccc1 # Smarts: Unknown # Reference code: OBUCEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.19821741 24.15195246 27.65220566 C 25.69809286 23.98079698 29.74776072 H 24.70835640 23.64591668 30.05526813 O 25.13268833 23.84673350 32.51887325 C 26.30145752 23.79261844 32.14455846 C 26.68921838 24.11677586 30.72926489 C 27.95666057 24.58068285 30.34835804 H 28.73680357 24.75481591 31.09103890 C 28.23764414 24.88498884 29.01800334 H 29.21705198 25.25930399 28.72646622 C 27.23989975 24.71802778 28.05707670 C 27.36027636 23.08727303 34.31930264 C 26.22385123 23.16260498 35.14074368 H 25.27781911 23.48220595 34.71569916 C 26.33210341 22.81742680 36.48782727 H 25.44452941 22.87899013 37.11764008 C 27.54504362 22.39773285 37.03483847 H 27.61287029 22.13081427 38.08875296 C 28.67286387 22.32326906 36.21427444 H 29.62967893 21.99779310 36.62206219 C 28.58293198 22.66449498 34.86904154 H 29.46822067 22.60476334 34.23215385 N 27.35569095 23.42382922 32.95467187 H 28.25027627 23.31380411 32.48999433 Cl 27.58452990 25.08754036 26.39364123 NAME = C17H13FN2O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H13FN2O3/c18-14-6-4-11(5-7-14)13-9-16(19-17(21)10-13)12-2-1-3-15(8-12)20(22)23/h1-9,13H,10H2,(H,19,21)/t13-/m1/s1 # SMILES : O=C1C[C@@H](C=C(N1)c1cccc(c1)N(=O)=O)c1ccc(cc1)F # Smarts: Unknown # Reference code: HIDZAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.72877244 34.14177625 21.50051635 C 27.19145229 34.01854455 23.60376428 H 27.96995607 33.29056464 23.83748344 O 21.47320105 30.14447989 27.43582555 N 21.10447089 30.69429342 28.47457391 N 26.21067984 34.00666210 28.85325439 H 26.23599369 33.77047648 29.84098078 C 23.10159056 32.14060359 28.31360962 H 23.36823197 31.58577750 27.41735364 C 21.94729078 31.79655949 29.00522402 C 21.56086683 32.43159992 30.18361641 H 20.65218065 32.11845517 30.69142015 C 22.37258482 33.45266863 30.67172971 H 22.09494787 33.97196443 31.58804927 C 23.53304616 33.82112407 29.99128925 C 23.91130217 33.17722727 28.79867703 C 25.12746778 33.58031691 28.06517234 C 25.23163692 33.57831987 26.71940325 H 24.37620431 33.28792125 26.11340296 C 26.51828104 33.97362445 26.04269204 H 27.16570118 33.07646610 25.99732420 F 25.93580998 35.86775371 20.74326950 C 25.19746643 35.87236755 22.99150749 H 24.42392760 36.59248989 22.72978470 C 26.06916229 35.40826934 22.01298044 C 27.06827384 34.48580167 22.29463001 O 28.25436735 34.97009489 29.10923303 H 24.13923573 34.64114855 30.37687453 C 27.24939598 35.03148793 26.89963075 H 26.71170050 35.99256560 26.82854409 H 28.26978168 35.20776001 26.54241252 C 27.32404642 34.67316601 28.37338195 C 26.33605620 34.46161961 24.61896488 C 25.34011725 35.39295147 24.29257742 H 24.65890587 35.75029703 25.06639201 NAME = C13H14ClNO5:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H14ClNO5/c1-12(2)18-7-13(15-17,8-19-12)20-11(16)9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3 # SMILES : [O][N]C1(COC(OC1)(C)C)OC(=O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: HIFSOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.38945359 49.34839264 39.50253112 H 34.80556261 48.80868611 38.55743068 H 34.65347174 48.34580814 40.26732171 C 35.21503464 50.41145872 39.94982091 C 34.94296198 51.59286050 39.02532270 H 33.87579017 51.84426646 39.05104775 H 35.22466798 51.33853397 37.99668120 H 35.50225959 52.47800284 39.34944058 H 37.39276044 51.96419147 40.32971043 O 36.59382962 50.04597005 39.98387433 O 34.77453178 50.84009560 41.27057604 C 35.58358087 50.37120216 42.31666138 H 35.70581442 49.27357138 42.32110203 H 35.11161257 50.67909423 43.25881126 C 37.00379510 50.97913622 42.19914817 C 37.42558053 50.93648381 40.72724867 H 38.44281864 50.54978145 40.62690915 N 36.88784030 52.37425475 42.80856411 O 36.55074932 53.22873047 42.02626966 O 37.81534718 50.22395473 43.10012467 C 41.34534836 48.44946457 46.12294929 C 40.03961082 48.04389199 45.83648475 H 39.62284294 47.16789174 46.32954402 C 39.28788576 48.77228136 44.92029756 H 38.26933681 48.46625958 44.69184531 Cl 42.28712069 47.54358170 47.26653887 C 39.07847765 50.71236026 43.30778091 O 39.51241080 51.68936318 42.72657708 C 39.83486663 49.89983652 44.29077609 C 41.14716952 50.29081325 44.59263692 H 41.55895595 51.16991105 44.09903952 C 41.90692054 49.57109097 45.50694275 H 42.92540483 49.87014713 45.74652993 NAME = C20H16N4O5S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H16N4O5S/c1-13-17(12-21)19(25)24(2)20(26)18(13)23-22-14-7-6-8-15(11-14)29-30(27,28)16-9-4-3-5-10-16/h3-11,22H,1-2H3/b23-18- # SMILES : N#CC1=C(C)/C(=N/Nc2cccc(c2)OS(c2ccccc2)([O])[O])/C(=O)N(C1=O)C # Smarts: Unknown # Reference code: WOMCUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.18758721 26.68639917 21.01085553 H 40.79638117 25.76166655 20.57682834 H 40.35143424 27.36699774 21.21990709 H 41.65212430 26.45947809 21.97984812 H 40.68956966 30.24960625 26.07803061 H 41.23890681 29.18571709 23.89096589 C 42.62471989 30.73914123 23.33003855 H 43.95733761 32.43193074 23.02707272 N 42.44367382 29.06808584 21.67871842 N 42.97159729 30.18441140 22.09392777 H 43.66199705 30.63472989 21.45032533 C 43.24184584 31.94530296 23.68768799 C 42.91654315 32.52399089 24.91000036 C 42.00180724 31.93054427 25.78004816 H 41.77327832 32.41323275 26.72816075 C 41.40290512 30.72534743 25.40605938 C 41.70161526 30.12343781 24.18846070 C 41.41732492 35.28666584 25.37556903 C 41.28299500 35.77279082 26.67881798 H 42.16321855 36.10108450 27.22900657 C 40.01037919 35.83732006 27.24247933 H 39.88762950 36.22131394 28.25459465 C 38.89607972 35.41677558 26.51077262 H 37.90344684 35.47091815 26.95720976 C 39.04675889 34.93444521 25.20939533 H 38.17582720 34.61241344 24.63971433 C 40.31386271 34.86497152 24.63077295 H 40.45443524 34.49750960 23.61619939 O 43.55457426 33.69859231 25.31666314 O 43.93636082 36.09346079 25.27994058 O 42.92753712 34.99947449 23.24145986 S 43.04264957 35.14444109 24.67358980 C 42.51730816 26.79573172 18.87792392 C 41.93742281 25.57806059 18.42466993 N 41.44664646 24.57940818 18.07776671 C 42.80011369 28.57240488 20.49262398 C 43.77776455 29.23435987 19.61586795 C 43.48801871 27.41708782 17.96240493 C 45.04285691 29.29456110 17.53983007 H 44.69424910 30.30282389 17.28914352 H 45.13993908 28.68536909 16.63876873 H 46.00714340 29.37901196 18.05387461 N 44.06918109 28.63107958 18.40880350 O 44.33874706 30.30503784 19.92899407 O 43.79140930 26.93669763 16.87981246 NAME = C17H19NO:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H19NO/c1-13(2)19-18-17(15-7-5-4-6-8-15)16-11-9-14(3)10-12-16/h4-13H,1-3H3/b18-17+ # SMILES : CC(O/N=C(\c1ccccc1)/c1ccc(cc1)C)C # Smarts: Unknown # Reference code: HIFYAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.48413964 35.08625015 28.24095624 H 33.91596737 34.60762224 28.07967131 C 34.40710592 36.52691050 27.22789397 C 33.89683248 37.75648917 26.78998223 H 34.57863412 38.50538106 26.38857538 C 32.52989764 38.01960119 26.86484131 H 32.14385737 38.97700256 26.51451373 C 31.65759542 37.06287638 27.38813203 H 30.58955303 37.27162181 27.44945709 C 32.15890979 35.83766395 27.83065054 C 33.52476318 35.56852777 27.74480135 C 36.34472649 35.16275820 26.24308668 C 35.53016253 34.67978267 25.20765479 C 35.98653697 33.68388621 24.34440929 H 35.33325199 33.33140110 23.54442939 C 37.26351256 33.13122128 24.48238129 C 38.07495538 33.61534995 25.52330998 H 39.07423989 33.19718598 25.65989693 C 37.63005982 34.60579316 26.38727205 H 38.27074368 34.96492960 27.19096629 C 37.75557590 32.04779135 23.56131724 H 37.03279472 31.83997086 22.76292174 H 38.70945345 32.32572950 23.09042993 H 37.93005730 31.10906415 24.10788802 C 35.86490105 36.23075068 27.14368091 O 36.23479021 37.83089096 28.67114154 N 36.76788471 36.86121658 27.82937926 C 37.30154944 38.42628549 29.45769484 H 38.12657649 38.65359860 28.76309181 C 37.78118742 37.45563333 30.52914004 H 38.14015829 36.52686343 30.06917162 H 38.60608468 37.89614675 31.10600654 H 36.96434169 37.21097752 31.22241469 C 36.71423045 39.71085709 30.01932598 H 35.85136519 39.49378101 30.66377215 H 37.46610330 40.23888330 30.61991435 H 36.38400341 40.37682376 29.21239672 NAME = C11H8ClN3O2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H8ClN3O2/c12-8-3-5-9(6-4-8)14-11-10(15(16)17)2-1-7-13-11/h1-7H,(H,13,14) # SMILES : Clc1ccc(cc1)Nc1ncccc1N(=O)=O # Smarts: Unknown # Reference code: OBUDIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.83089413 60.60548738 34.17635480 H 33.23181695 60.37367402 33.29161128 Cl 28.37934966 57.53129915 39.44751188 N 33.40754251 60.14120734 37.67026678 H 34.02364391 60.38907004 38.45515249 C 33.96047153 60.50108497 36.48428940 C 32.19496351 59.51905347 37.99540282 C 31.21727240 59.10347267 37.07553684 H 31.37881195 59.26015683 36.01471539 C 30.04934628 58.49442229 37.52997448 H 29.29344245 58.17354804 36.81542274 C 29.84278560 58.29355785 38.89356858 C 30.80460075 58.70072673 39.82009173 H 30.64146763 58.54289060 40.88435842 C 31.96866976 59.30765899 39.36916254 H 32.72062349 59.62608707 40.09263702 C 35.78519299 61.49792498 35.19875048 H 36.75961950 61.98110307 35.18627386 C 35.07570711 61.23161213 34.03966344 H 35.46636414 61.49659867 33.05976499 O 35.58611528 61.14210298 38.73999331 N 36.04249817 61.44947739 37.61159741 C 35.24816153 61.14184594 36.43564821 O 37.13512445 62.00050632 37.46371843 NAME = C17H14:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C17H14/c1-13-6-8-14(9-7-13)12-16-11-10-15-4-2-3-5-17(15)16/h2-12H,1H3/b16-12+ # SMILES : Cc1ccc(cc1)/C=C/1\C=Cc2c1cccc2 # Smarts: Unknown # Reference code: HIHBAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.33143370 31.55056183 39.72039151 H 29.88157510 30.68041633 39.70786472 C 28.05013124 31.64244698 37.07770438 H 27.15583887 31.91883269 37.63861345 C 27.98331572 31.53691098 35.69274521 H 27.03924823 31.73415129 35.18237423 C 29.91478463 31.25058470 32.49893835 C 28.97687444 31.11918641 33.48042593 C 29.11586866 31.19714376 34.92527384 C 30.30816668 30.91450960 35.62521625 H 31.18504358 30.57146435 35.07957466 C 30.36498840 31.01156156 37.00950825 H 31.29867864 30.77204802 37.52170641 C 29.24412270 31.39012329 37.76616713 C 29.32752956 31.51778265 39.26232532 H 29.85429702 32.44076458 39.54942255 C 31.32661360 31.62222684 32.58896140 H 31.84495578 31.87854818 33.50719658 C 31.86808864 31.66743454 31.33871740 H 32.89334734 31.94100197 31.09776131 C 30.84996303 31.32089143 30.35538025 C 29.64020952 31.07541123 31.05756905 C 30.89860593 31.21762609 28.96604221 H 31.82674758 31.40401681 28.42430769 C 29.73205147 30.86725598 28.27649013 H 29.75122990 30.78199061 27.18994141 C 28.54040941 30.62245302 28.96698667 H 27.64234234 30.35065504 28.41252444 C 28.48811154 30.72113535 30.36364922 H 27.55123798 30.52044747 30.88583210 NAME = C4H8O3S:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C4H8O3S/c1-4-2-3-6-8(5)7-4/h4H,2-3H2,1H3/t4-,8+/m0/s1 # SMILES : C[C@H]1CCO[S@@](=O)O1 # Smarts: Unknown # Reference code: HIJCEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.56744841 36.92210842 38.95008411 H 34.79528024 39.57286958 38.85563286 H 36.56424488 39.56250148 38.66633548 H 34.58950482 37.04506700 38.46669822 H 35.59510894 35.93711910 39.43117785 H 36.34629508 36.95379380 38.17625051 S 34.95079059 38.88066649 42.29461037 O 33.70588747 38.77508966 43.03054986 O 34.74828974 37.87218236 40.97980927 C 35.79873935 38.01983606 39.97019839 C 35.87955726 40.48891910 40.48543158 O 34.83666421 40.34003758 41.48374022 H 35.75453319 41.50599193 40.09639375 H 36.77506979 37.86594926 40.46784431 H 36.86981250 40.42955670 40.97139816 NAME = C15H9ClN2O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H9ClN2O2/c16-13-8-4-1-5-10(13)9-17-18-14(19)11-6-2-3-7-12(11)15(18)20/h1-9H/b17-9+ # SMILES : Clc1ccccc1/C=N/N1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: OBUFIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.62275071 48.00758206 38.65850576 C 25.09236220 46.89912598 40.08819222 C 23.77255235 46.68226748 40.53330437 C 25.39037371 47.85293048 39.02277800 H 27.13831721 46.32773002 40.36655611 C 23.48831810 45.77142170 41.55129683 C 24.52472563 45.05671594 42.14615052 C 25.84421583 45.25258929 41.72344530 C 26.11851257 46.15971002 40.71094153 H 22.45666877 45.63093892 41.86815323 H 24.29890431 44.34621106 42.94094382 H 26.65655019 44.69446706 42.18757598 O 24.90504556 49.85317567 36.97090588 O 29.23459385 48.39779884 37.81941520 N 26.93867088 48.88466264 37.67260153 C 26.11457907 49.74548989 36.88967627 C 27.04939073 50.45865313 35.97925526 C 28.35394835 50.02579743 36.22879735 C 28.32451944 49.01162478 37.31315822 C 29.43321916 50.53054339 35.51689850 C 29.16614871 51.49326298 34.53555168 C 27.85807973 51.92714672 34.28553487 C 26.77490482 51.41239568 35.00864425 H 24.56233472 48.40145697 38.57193738 H 30.44608939 50.18529640 35.72042211 H 29.98770210 51.91309633 33.95575676 H 27.68276248 52.67768000 33.51519138 H 25.75345081 51.74215436 34.82296094 NAME = C13H14N4O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H14N4O2/c1-13(2)7-8-14-17(13)15-16-11(18)9-5-3-4-6-10(9)12(16)19/h3-6H,7-8H2,1-2H3 # SMILES : O=C1N([N]N2[N]CCC2(C)C)C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: HILDEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.33400783 24.21307378 22.65897672 C 22.63743888 23.75104318 22.36641141 C 20.72243994 24.87558093 21.56652127 C 22.86146227 24.13467822 20.94119337 C 21.72285358 24.79147236 20.46481969 C 21.64836234 25.25593070 19.15984102 C 22.75805395 25.04091393 18.33153671 C 23.89744125 24.38253703 18.80811511 C 23.96423588 23.91787912 20.12862891 O 23.37517317 23.16702838 23.13366412 O 19.62647566 25.39895340 21.58444823 H 20.75644512 25.76739283 18.79974778 H 22.73556372 25.39099751 17.29970277 H 24.74495154 24.22989515 18.14015561 H 24.84601762 23.40485969 20.51083972 N 19.78089529 23.35580241 23.98133704 N 19.33393352 22.58975268 23.05809262 C 18.14265594 21.92001335 23.57648379 C 18.17723479 22.08714390 25.10363895 C 18.99773535 23.36898453 25.30031775 N 20.79623214 24.17982279 23.93497523 C 18.14094892 24.64061902 25.29869081 C 19.95577264 23.32288011 26.48383477 H 17.24900133 22.38371543 23.12292712 H 18.15637390 20.87077826 23.25459353 H 17.17978002 22.17114296 25.54909708 H 18.69052495 21.23569784 25.57054941 H 17.54090591 24.67451456 26.21721843 H 18.77923851 25.53060431 25.25985369 H 20.56323555 24.23266745 26.53774898 H 19.37277858 23.23222392 27.41027791 H 20.63102527 22.46102134 26.41248200 NAME = C14H13NO7:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H13NO7/c1-21-13(17)12(14(18)22-2)10(8-16)7-9-3-5-11(6-4-9)15(19)20/h3-8,12H,1-2H3/b10-7- # SMILES : COC(=O)C(/C(=C\c1ccc(cc1)N(=O)=O)/C=O)C(=O)OC # Smarts: Unknown # Reference code: HIMSUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 6.04738906 23.05953427 28.19969555 O 12.16318711 26.86596428 23.00168307 O 13.01436926 25.83217722 24.83867729 N 7.18455822 23.00279392 27.72810368 C 7.67034090 24.18184326 26.97502967 C 6.83521008 25.28891802 26.83716162 H 5.84296019 25.27029613 27.28155715 C 7.29888532 26.38535443 26.12425958 H 6.65528481 27.25679454 26.00310414 C 8.59592366 26.40619324 25.56756850 C 9.40107582 25.25621586 25.70942799 H 10.37919782 25.20247786 25.23813590 C 8.94267932 24.14704447 26.40948600 H 9.55087573 23.25217519 26.51790301 C 9.00761806 27.61084729 24.85597598 C 11.53240124 27.62763250 25.23042540 H 11.32599559 27.00646178 26.11449222 C 12.26128481 26.75780212 24.20187670 H 13.22172719 24.48247473 23.24455872 O 13.67351349 28.78813172 25.46842310 O 11.84057573 29.53445261 26.59055093 O 11.27361837 30.07952730 23.70020575 H 8.17732154 28.18428125 24.42836889 C 10.23386202 28.16484029 24.68392168 C 12.49587048 28.72226207 25.72967816 C 12.62128960 30.64404928 27.08499117 H 13.51441231 30.28437634 27.60957858 H 11.96000743 31.18187107 27.76936950 H 12.92297651 31.28832517 26.25018531 C 10.27285867 29.41585943 23.89532895 H 9.28168773 29.72489573 23.47972742 C 13.83946254 25.01858857 23.97510801 H 14.35231621 24.31891311 24.63983290 H 14.56262093 25.64965449 23.44518361 NAME = C15H14N2O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H14N2O/c1-18-14-8-6-13(7-9-14)16-17-11-10-12-4-2-3-5-15(12)17/h2-11,16H,1H3 # SMILES : COc1ccc(cc1)Nn1ccc2c1cccc2 # Smarts: Unknown # Reference code: HINREB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.09544717 22.66690297 37.66973571 C 32.03282366 23.09469503 38.48376070 C 31.98078110 24.42589677 38.88029380 C 32.96855027 25.34802530 38.47942955 H 32.93625139 20.46886637 37.16939796 H 31.26154728 22.39083627 38.79786499 H 31.16034923 24.76812209 39.51075277 H 32.89347077 26.38638014 38.80112814 O 35.62583959 27.06575550 31.63604954 C 34.45313493 27.09981026 30.83281226 H 33.56233783 27.36706351 31.42464017 H 34.27722310 26.13526265 30.32889883 N 36.13517430 23.47374151 35.89849191 N 35.01039592 22.94213649 36.50671151 C 34.62978425 21.61539003 36.38482815 C 34.03496066 24.95896384 37.67433397 C 34.08306242 23.61869672 37.28651793 C 35.93286922 24.39625313 34.83795028 C 34.76711028 24.39890155 34.07195485 C 34.62759618 25.27759788 32.99370211 C 35.65905064 26.16439816 32.66882262 C 36.82973468 26.16255020 33.44059741 C 36.96316785 25.29134224 34.51229426 H 36.81172977 23.79568479 36.58957374 H 35.24550741 20.94213137 35.79980611 H 34.79023568 25.67346618 37.34866626 H 33.95268345 23.71875399 34.31649331 H 33.70287136 25.25752882 32.42130989 H 37.62718987 26.85953058 33.18622151 H 37.88136233 25.30224235 35.10273494 H 34.62960748 27.87317180 30.07852531 NAME = C15H20O4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H20O4/c1-14(2)18-8-11(19-14)12-9-3-4-10(7-9)15(12)5-6-17-13(15)16/h3-4,9-12H,5-8H2,1-2H3/t9-,10+,11-,12+,15-/m1/s1 # SMILES : O=C1OCC[C@@]21[C@H]1C=C[C@@H]([C@H]2[C@H]2COC(O2)(C)C)C1 # Smarts: Unknown # Reference code: HINTAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.28658875 25.80633027 18.20823893 C 22.68964105 26.60393595 17.75175430 H 22.51581437 26.35518729 16.69350881 C 21.39654743 26.92119937 18.50109144 H 21.54086478 26.72918210 19.57283987 H 20.55188125 26.30885258 18.16575613 C 21.21194089 28.42078753 18.22265635 C 22.66798867 28.88740078 18.10533072 C 20.37646251 29.30333265 19.20757425 H 21.01878297 30.13455408 19.53607564 C 19.83586504 28.58648061 20.44959606 H 19.38339541 27.62300907 20.17141943 C 20.86075436 28.43718928 21.58016596 H 21.90143083 28.36071036 21.24098321 H 19.84488405 31.81700975 21.08444709 C 19.25825707 29.90678149 18.28264488 H 18.73320556 30.74820189 18.74224029 C 20.08685421 30.18447555 17.01268098 H 19.47431959 30.55543473 16.18156563 H 20.94339894 30.84878413 17.18195273 C 20.47836437 28.70690246 16.82526347 H 21.08336314 28.45004765 15.94820847 C 19.12041772 28.04043109 16.93270739 H 18.84374792 27.10083079 16.45857714 C 18.39385707 28.75682605 17.80717509 O 23.11574881 30.00320060 18.21633091 O 23.47538481 27.81956681 17.81137917 O 18.79940279 29.34983201 21.08881985 H 20.62501413 27.56753321 22.22091029 C 19.35450472 30.05083013 22.22458335 C 19.29984626 31.55636573 21.99873245 H 18.25828893 31.88648352 21.90132833 H 19.75846784 32.08568771 22.84344639 C 18.59576403 29.60704777 23.47473642 H 17.52621607 29.82690838 23.36635388 H 18.97722979 30.13193485 24.35945900 H 18.71030847 28.52664482 23.62625104 O 20.73490522 29.66396720 22.29256520 NAME = C13H18O2Se:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H18O2Se/c1-11(2)9-4-6-12(3,8-9)13(11)15-10(14)5-7-16-13/h5,7,9H,4,6,8H2,1-3H3/t9-,12+,13-/m0/s1 # SMILES : O=C1C=C[Se][C@]2(O1)[C@]1(C)CC[C@H](C2(C)C)C1 # Smarts: Unknown # Reference code: HIPVOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.88007671 24.65669081 23.06248351 H 23.99911951 24.48843839 22.44170942 C 25.46072166 26.34704528 27.56232127 H 24.45580621 26.06966156 27.21238379 H 25.49624996 26.08323602 28.62777883 C 25.78502165 27.84661039 27.32825732 H 24.93891324 28.41495523 26.92650297 C 25.36688947 27.99903409 24.37812216 H 25.58071594 29.07752509 24.35143342 H 24.44467711 27.85223604 24.94976372 H 25.16865636 27.67405484 23.34841323 O 27.30390104 24.85350542 24.66314590 C 27.36057009 24.57690972 23.30705572 C 27.75986762 26.58627047 26.96375036 H 28.04406319 26.73195452 28.01541075 H 28.64988060 26.28734574 26.39808816 C 26.33813212 25.69955919 25.28301564 C 26.59051966 25.58309706 26.81773420 O 28.42887196 24.21838577 22.85404714 C 26.12074770 24.60466650 22.53496933 H 26.25383968 24.41760495 21.47006221 H 27.50777476 27.13851863 22.97296826 H 28.67222995 26.97110524 24.29610819 C 26.82288535 24.16875604 27.32433260 H 27.65248993 23.68486980 26.79676203 H 25.92958502 23.54204245 27.19140964 H 27.06006455 24.19240309 28.39688566 C 26.57526590 27.25753050 24.95943639 C 26.99232128 27.78036872 26.37661555 H 27.54778720 28.72449328 26.30290317 H 26.07896422 28.33597034 28.26683977 C 27.75101847 27.47674759 23.98807879 H 27.95785150 28.55409454 23.92933471 NAME = C16H18O4S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H18O4S/c1-4-19-16-11-13(3)7-10-15(16)20-21(17,18)14-8-5-12(2)6-9-14/h5-11H,4H2,1-3H3 # SMILES : CCOc1cc(C)ccc1OS(c1ccc(cc1)C)([O])[O] # Smarts: Unknown # Reference code: HIRHOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 6.56795925 10.49818950 17.91839703 O 5.11667760 10.78774588 20.16799818 O 8.09047846 9.91109005 19.86098477 O 7.68165926 8.34281191 17.92361464 C 9.20720543 10.46216602 17.55384110 C 5.56693950 11.92987273 19.59880270 C 6.34132139 11.78093208 18.42748374 C 6.81028700 12.89253769 17.74384515 H 7.38826101 12.74133736 16.83318569 C 9.97174460 11.44471079 18.18283948 H 9.78319856 11.68854783 19.22643555 C 4.45895696 10.86913450 21.43944140 H 3.52286502 11.44567167 21.33826806 C 9.42293680 10.13028996 16.21348372 H 8.81712592 9.35833671 15.74166230 C 11.20681051 11.78588950 16.11177621 C 10.41962289 10.79289737 15.50538919 H 10.59357197 10.53391465 14.45993469 C 4.18265537 9.45131471 21.89425986 H 3.53492281 8.93073795 21.17781634 H 5.11234390 11.39719079 22.15455484 H 5.11856697 8.88697554 21.98769971 H 3.68083244 9.46231918 22.87078914 C 5.31292554 13.22336675 20.06717217 H 4.72066858 13.36268495 20.97036911 C 5.79839511 14.35421590 19.39166063 C 6.54270951 14.17719997 18.22329687 H 6.91745447 15.04438155 17.67971851 C 5.50437992 15.73128131 19.92734214 H 5.94329888 16.50867542 19.29059400 H 4.42187658 15.91587141 19.98500351 H 5.90803953 15.85996094 20.94212744 C 10.96567283 12.09798180 17.45602868 H 11.56466179 12.86752627 17.94462041 C 12.29767242 12.47573692 15.33896680 H 11.96993190 12.73135236 14.32260183 H 12.62437984 13.39659718 15.83668844 H 13.17767614 11.82259671 15.23945482 NAME = C11H13N3O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H13N3O3/c1-8(4-5-10(15)16)13-14-11(17)9-3-2-6-12-7-9/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H,15,16)/b13-8+ # SMILES : OC(=O)CC/C(=N/NC(=O)c1cccnc1)/C # Smarts: Unknown # Reference code: HIRKEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.56777799 27.99853538 21.01553572 C 33.01346618 28.32932687 21.28145872 C 33.64598299 27.76088397 22.52143710 C 35.10767109 28.13526306 22.72533329 H 33.54068571 26.66291007 22.50129991 H 32.25743040 29.30644403 19.07376914 H 35.24110566 29.22261477 22.82091369 H 33.05058470 28.07256558 23.39658223 H 35.71520712 27.86133368 21.85008661 H 31.15269514 27.37683107 21.81578688 H 30.95221319 28.90909485 20.94498510 H 31.44580350 27.44440244 20.07084719 O 37.00148080 27.86063145 24.12618721 O 35.14850755 26.69270518 24.68602415 C 35.70709338 27.47406789 23.94293536 H 37.31039373 27.38876026 24.92378317 N 33.19327419 29.57932669 19.38504217 O 33.37664117 30.54663611 17.35814292 C 33.90088506 30.30730152 18.44404007 C 35.27448064 30.79014711 18.78298109 C 35.66737669 31.24162811 20.05300824 H 34.96667748 31.21362289 20.88697170 N 36.87856079 31.74298446 20.32093137 C 36.19944688 30.89286676 17.73801171 C 37.46886941 31.39106540 18.00897462 C 37.76100808 31.79574702 19.31290699 H 35.90537756 30.58473011 16.73518398 H 38.74929624 32.18934226 19.56303988 H 38.22112238 31.47217694 17.22507928 NAME = C21H28N2O2S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H28N2O2S/c1-17(2)21-16-22(15-19-7-5-4-6-8-19)13-14-23(21)26(24,25)20-11-9-18(3)10-12-20/h4-12,17,21H,13-16H2,1-3H3/t21-/m1/s1 # SMILES : CC([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C # Smarts: Unknown # Reference code: WUJHOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.02517067 45.70672139 39.82235007 H 47.21192079 46.10390039 38.82289165 C 46.89352989 46.59165538 40.89670500 C 46.66946328 46.06848103 42.17785071 H 46.58841055 46.75528906 43.02076147 C 46.57810099 44.69215810 42.37641585 H 46.40720894 44.29940413 43.37903961 C 46.70644126 43.81578171 41.29518326 H 46.63665858 42.73931205 41.45113681 C 46.92924371 44.32666014 40.01659881 H 47.25852920 48.29484502 39.63074138 N 47.91450243 48.71414828 41.62752322 C 48.68936463 50.74813766 42.74138099 H 48.71513123 51.84208930 42.70146884 H 48.26972916 50.46601971 43.72016115 C 47.81565963 50.16932659 41.63017837 H 46.76872191 50.45402925 41.81195187 H 48.11566963 50.60194387 40.64942554 C 46.98869702 48.08693040 40.69060322 H 45.99940211 48.54455609 40.85506145 C 50.24240889 46.56048332 43.75234630 H 51.26823282 46.37605618 43.39735590 H 49.54754180 46.05774923 43.06809331 H 50.14237929 46.07155339 44.73076320 C 51.20382476 51.37067563 40.42898437 C 50.37515896 52.32489347 39.83266431 H 49.86388445 53.05868357 40.45373232 C 50.22390710 52.33215609 38.44880210 H 49.57716869 53.07972876 37.98656734 C 50.89161764 51.40162583 37.63825805 C 51.72952689 50.46469578 38.25899367 H 52.26893561 49.73954542 37.64766802 C 51.89209603 50.44418865 39.64258568 H 52.55500424 49.72182221 40.11600225 C 50.74242768 51.43595179 36.14132754 H 49.72567949 51.72363142 35.84419031 H 50.96939550 50.46169760 35.69104912 H 51.43059869 52.17115534 35.69694197 H 49.67622249 48.71167338 40.42905252 S 51.29280496 51.26288424 42.20960895 N 50.06699334 50.25059919 42.67772055 O 50.96949056 52.57330435 42.73824839 O 52.53305116 50.58997658 42.53910864 C 49.29898280 48.30642552 41.39364476 H 49.33628540 47.21355395 41.31894366 C 50.21105630 48.78614598 42.53064805 H 51.25555913 48.60102825 42.24454066 C 49.96437812 48.06385900 43.88145912 H 48.89842922 48.18458799 44.13476430 C 50.81003467 48.67887117 45.00030118 H 50.62241523 48.16118323 45.95077012 H 50.58902887 49.74348150 45.14195973 H 51.88355455 48.59832105 44.77546365 NAME = C15H15NO(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H15NO/c1-11-6-5-8-13(10-11)16-15(17)14-9-4-3-7-12(14)2/h3-10H,1-2H3,(H,16,17) # SMILES : Cc1cccc(c1)NC(=O)c1ccccc1C # Smarts: Unknown # Reference code: HIVCOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.54581327 34.74046382 34.47858645 C 38.60265026 35.56711057 32.78744027 H 38.97015257 34.59977642 32.44504087 H 39.56371486 36.65109391 31.19032017 C 39.19339774 41.32708373 30.93111634 C 38.45853910 42.31844078 30.24291210 C 39.15617216 43.15369484 29.36175427 H 38.59855158 43.91185306 28.80967825 C 40.53393509 43.04241078 29.17282892 H 41.04340731 43.71640001 28.48410599 C 41.25332338 42.07162769 29.86719140 H 42.33166802 41.98190550 29.73914184 C 40.57808918 41.21633902 30.73608916 H 41.14018100 40.47004834 31.29999101 C 36.97332621 42.49001591 30.41625106 H 36.73681503 42.89406547 31.40915430 H 36.43771139 41.53446761 30.33760887 H 36.57523091 43.17221802 29.65548105 H 39.43900315 38.89065380 30.96212460 C 38.46934947 37.96790791 32.51852862 C 37.66629680 38.04651891 33.66413633 H 37.30746657 39.01893013 33.99034070 C 37.32913080 36.88615210 34.37414617 C 37.80264445 35.64694936 33.92949781 C 38.93693666 36.71590757 32.08183984 C 38.51204707 40.42165818 31.92200872 C 36.45491068 36.98948755 35.59692973 H 36.85066850 37.72634307 36.30939978 H 36.37246401 36.02571850 36.11379876 N 38.85095424 39.09164874 31.76424600 O 37.74217884 40.83934359 32.78334530 NAME = C14H17N2O2P:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H17N2O2P/c1-2-4-12(5-3-1)19(10-13-15-6-8-17-13)11-14-16-7-9-18-14/h1-5H,6-11H2 # SMILES : c1ccc(cc1)P(CC1=NCCO1)CC1=NCCO1 # Smarts: Unknown # Reference code: HIXLOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.26527923 33.16571128 42.20722925 N 27.94828554 34.00101209 40.10705733 C 31.11490421 33.81784516 43.57728113 C 29.44230616 35.20267518 41.66101002 C 28.50886666 34.12191468 41.24779346 C 27.14409955 32.77190552 40.15974670 C 27.37426180 32.19939933 41.58052894 H 30.34363660 34.32405035 44.16955135 H 30.84664904 32.76320671 43.45718845 H 29.09251670 35.65837450 42.59920144 H 29.45151741 35.96200361 40.87095398 H 26.08842089 33.01132659 39.96597796 H 27.47158095 32.08148339 39.36941670 H 27.87742168 31.22378801 41.58722324 H 26.46242570 32.13845913 42.18828524 C 31.58360871 37.25667745 42.81765576 H 30.52874303 37.29483704 43.08948889 O 32.50568299 34.96560003 45.16619396 N 33.49771227 33.29019736 43.97663107 C 32.43703231 33.95465939 44.23955787 C 34.56303370 33.85720367 44.81626779 H 35.41965944 34.14413402 44.19027521 H 34.27559415 36.03971028 45.13031766 C 33.91410998 35.07595958 45.51476620 H 34.91848169 33.09627483 45.52814493 H 33.99371128 35.06427222 46.60843124 C 32.11990463 36.11510939 42.20475547 C 33.48720944 36.10122876 41.88648571 C 34.30185997 37.19384718 42.18690669 C 33.75570307 38.32397447 42.79680526 C 32.39394763 38.35416058 43.10669375 H 33.91119660 35.21744627 41.40820721 H 35.36249747 37.16448300 41.93601357 H 34.38715975 39.18249153 43.02603967 H 31.96215216 39.23435594 43.58365859 NAME = C12H16Br2O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H16Br2O2/c1-7-5-9(15)11(13)8-3-2-4-12(8,14)10(16)6-7/h7-8,11H,2-6H2,1H3/t7-,8-,11-,12+/m0/s1 # SMILES : C[C@H]1CC(=O)[C@@H](Br)[C@H]2[C@](C(=O)C1)(Br)CCC2 # Smarts: Unknown # Reference code: HIXVOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.84787560 24.24346332 34.16750743 C 30.10583430 22.49805317 32.58767741 C 30.43566987 23.87533247 33.16567323 H 29.34204112 22.05711175 33.23669437 Br 33.80447997 20.29716130 32.93807367 C 31.25322801 21.50972786 32.29122626 C 30.68518075 20.09854258 32.01947767 C 30.54644442 19.42296177 33.41114975 C 31.31097002 20.32172755 34.40998153 C 32.13495323 21.27045814 33.55026348 C 32.74421289 22.47778983 34.27830698 C 33.51221519 23.51756504 33.47365591 C 32.76398933 24.86433773 33.36762502 C 31.49057363 24.73998332 32.50058767 C 33.69028954 25.94327774 32.80176878 H 31.84851981 21.89006261 31.45219268 H 29.73703186 20.15185606 31.47162852 H 31.38791064 19.54308465 31.38792789 H 30.96962540 18.41192132 33.38776540 H 29.49573581 19.31811480 33.70843135 H 34.45944844 23.67969104 34.00675087 H 33.75904368 23.14606345 32.46944159 H 32.45000151 25.15808165 34.38112451 H 31.04559217 25.73707931 32.37631094 H 31.74806998 24.36338852 31.49991033 H 34.58109818 26.06529224 33.43247333 H 34.03056358 25.68897765 31.78691657 O 32.60331100 22.58963409 35.48247294 H 31.92561556 19.76997439 35.12764593 H 30.62729472 20.94245199 35.00980630 H 33.17768873 26.91326080 32.74988846 NAME = C8H6BrI:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C8H6BrI/c9-8-3-1-7(2-4-8)5-6-10/h1-6H/b6-5+ # SMILES : I/C=C/c1ccc(cc1)Br # Smarts: Unknown # Reference code: WUKSUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 136, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.56825884 36.63289460 33.69603169 H 46.04290710 36.38626134 32.74321761 C 45.20522507 37.90422304 33.92189978 H 44.72715336 38.25630823 34.83353964 I 45.50072179 39.44403078 32.54264028 C 45.83980157 34.23434568 34.20251149 H 46.30018325 34.12348848 33.21979917 C 45.70885132 33.11356974 35.01917084 H 46.06053917 32.13997722 34.68326220 C 45.12078177 33.25741532 36.27365314 Br 44.93215065 31.73858132 37.40598217 C 44.66650051 34.50308263 36.71384737 H 44.20865886 34.60239492 37.69624672 C 44.80475969 35.61126850 35.88672435 H 44.44453906 36.57464551 36.24687099 NAME = C17H13NO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H13NO2/c1-18-15(11-16(19)12-7-3-2-4-8-12)13-9-5-6-10-14(13)17(18)20/h2-11H,1H3/b15-11+ # SMILES : O=C(c1ccccc1)/C=C/1\c2ccccc2C(=O)N1C # Smarts: Unknown # Reference code: HIYLEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.94280328 20.70896329 24.10238666 C 16.51556061 22.68688171 24.73461373 H 15.53910538 23.11560285 24.51011789 C 17.53001898 23.49646381 25.25321634 H 17.37893514 24.55850966 25.44390947 O 19.71832970 18.36254757 25.01387923 C 18.99946231 21.53718671 25.29468502 C 17.98242753 20.73092680 24.78106302 H 18.15693142 19.67066606 24.61921655 C 20.40021007 21.26017191 25.67995292 C 21.19156215 20.14161421 25.64154649 H 22.21605779 20.28491168 25.97926586 C 20.86139722 18.77354532 25.24693140 C 22.01387624 17.80689748 25.16279382 C 23.34185801 18.20147885 24.93654202 H 23.58941560 19.25533951 24.81080458 C 24.35542644 17.24978435 24.82705161 H 25.37984315 17.56869818 24.63484940 C 24.05792805 15.89254536 24.95918506 H 24.85198023 15.14967965 24.88271274 C 22.73848763 15.48911565 25.18415506 H 22.50215936 14.42991396 25.28646577 C 21.72480855 16.43794810 25.27394868 H 20.68794063 16.14318443 25.43105356 N 20.91836983 22.47312957 26.13294531 O 20.19979979 24.67525535 26.40476949 C 18.75510896 22.90356344 25.52297574 C 19.97968579 23.52324459 26.06672569 C 22.26127923 22.69425969 26.61833020 H 23.00685326 22.48537039 25.83773807 H 22.47478618 22.06835295 27.49593092 H 22.32594779 23.75022409 26.90260982 NAME = C18H20Si:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H20Si/c1-19(2,3)13-18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18/h4-12H,13H2,1-3H3 # SMILES : C[Si](Cc1c2ccccc2cc2c1cccc2)(C)C # Smarts: Unknown # Reference code: HIZBIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.08181331 38.16769837 56.20662290 C 33.15898490 38.93686208 54.19656204 C 31.78212504 38.68180030 53.92161706 H 31.17610163 38.22998529 54.70850299 C 31.22924204 38.98861983 52.70532071 H 30.17615630 38.78626519 52.51057182 C 32.03781845 39.56743045 51.69214796 H 31.60050029 39.80185678 50.72157496 C 33.36547895 39.83268732 51.92259815 H 33.95206894 40.27717755 51.12217138 C 33.98792603 39.54038752 53.17533472 H 33.75829467 42.67276259 53.07704256 H 34.03866080 42.88086029 51.33798883 C 34.44479948 43.10021223 52.33431276 C 35.90612918 39.44751393 54.69693626 C 37.28219484 39.64287139 55.02929316 H 37.95444213 40.08282208 54.29660537 C 37.79030516 39.28911154 56.25516953 H 38.84676748 39.45106850 56.46933391 C 36.95327027 38.71221457 57.24608104 H 37.36835077 38.43914746 58.21613661 C 35.62751187 38.49631343 56.97225245 H 34.97236067 38.04706999 57.72028298 C 35.06445153 38.84480900 55.70817757 C 35.35741544 39.81283422 53.43828317 C 36.20163163 40.51579656 52.41686834 H 35.88481662 40.26740238 51.39488717 H 37.25208827 40.20077355 52.47873132 C 36.85279948 42.98502798 54.22040036 H 37.90182047 42.69429093 54.36471802 H 36.26962731 42.55431639 55.04504251 C 37.30151671 43.08312596 51.17121728 H 36.93229411 42.77811232 50.18205116 H 38.32965234 42.70961105 51.27714570 Si 36.19055301 42.42969727 52.54823428 H 36.79409615 44.08014873 54.29891341 H 37.34100285 44.18133924 51.18956080 H 34.44710493 44.19214435 52.46306102 NAME = C20H34N4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C20H34N4/c1-13(2)21-19(22-14(3)4)17-9-11-18(12-10-17)20(23-15(5)6)24-16(7)8/h9-16H,1-8H3,(H,21,22)(H,23,24) # SMILES : CC(N/C(=N/C(C)C)/c1ccc(cc1)/C(=N\C(C)C)/NC(C)C)C # Smarts: Unknown # Reference code: WULZIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.49290375 22.65901135 25.61315712 H 13.29012116 23.22728208 23.94068133 H 12.88445707 24.30747900 25.29458514 C 16.51203744 21.20362031 27.79376656 C 15.43224710 20.15813393 28.09506418 H 14.57414845 20.61728477 28.60451594 H 15.82501290 19.35740792 28.73739621 H 15.06682732 19.70894730 27.16086228 C 17.74171352 20.56337998 27.13817254 H 17.46890689 20.11572291 26.17227510 H 18.16782941 19.77934245 27.78009768 H 18.51817692 21.31764570 26.95336176 H 14.91613457 25.03404749 23.03062512 N 15.48077771 24.39067297 26.31550721 N 17.50856998 24.68596205 33.38440603 H 15.18092890 25.28070489 26.69821628 H 17.80841878 23.79593014 33.00169693 N 15.96651103 22.20106672 26.88521099 N 17.02283666 26.87556833 32.81470227 C 16.18800952 24.01034356 28.58069138 C 16.80133817 25.06629151 31.11922187 C 15.37435323 23.72608808 29.68498879 C 17.61499445 25.35054698 30.01492445 H 14.49650999 23.09309266 29.55355325 H 18.49283769 25.98354241 30.14635999 C 17.31011717 24.83007014 28.75868212 C 15.67923052 24.24656493 30.94123112 H 17.95072757 25.05099331 27.90465402 H 15.03862012 24.02564176 31.79525922 C 15.87065581 23.43711809 27.23101068 C 17.11869189 25.63951696 32.46890258 C 15.02834154 24.05460937 24.96669226 C 17.96100616 25.02202555 34.73322100 H 15.68932158 23.24109444 24.63407980 H 17.30002606 25.83554046 35.06583350 C 15.21376108 25.27085462 24.06029184 C 17.77558659 23.80578038 35.63962143 H 14.59096733 26.11547447 24.39489845 H 18.39838004 22.96116050 35.30501486 H 16.26061028 25.60072478 24.05024783 H 16.72873748 23.47591056 35.64966539 H 16.83502777 21.64850063 28.75462442 H 16.15431993 27.42813444 30.94528884 C 16.47731026 27.87301474 31.90614670 C 17.55710059 28.91850113 31.60484907 H 18.41519924 28.45935029 31.09539731 H 17.16433479 29.71922714 30.96251704 H 17.92252037 29.36768777 32.53905097 C 15.24763417 28.51325509 32.56174070 H 15.52044080 28.96091216 33.52763814 H 14.82151829 29.29729262 31.91981555 H 14.47117076 27.75898937 32.74655148 C 19.40349935 25.54569240 34.74531688 H 19.49644363 26.41762411 34.08675616 H 19.69922651 25.84935291 35.75923192 H 20.10489109 24.76915616 34.40532782 H 18.07321313 24.04258749 36.66928814 NAME = C14H16O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H16O3/c15-11-13-7-1-2-8(5-7)14(13,12(16)17-11)10-4-3-9(13)6-10/h7-10H,1-6H2/t7-,8+,9+,10-,13-,14+ # SMILES : O=C1OC(=O)[C@]23[C@@]1([C@H]1CC[C@@H]3C1)[C@@H]1CC[C@H]2C1 # Smarts: Unknown # Reference code: HMNCXC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.69718461 24.25310941 26.00617089 C 22.68272892 26.23155195 28.40507562 C 23.21600280 26.14865265 24.91154332 C 22.81002481 27.06791659 26.10916543 C 21.36681431 26.97604576 26.70325366 C 21.20306201 28.07556867 27.78620530 C 22.10816242 27.56344249 28.95679940 C 21.43909465 25.74077095 27.62948949 C 23.24184614 28.50594420 25.89077247 O 22.84142469 29.31727508 25.10287237 H 23.08504706 25.56422160 29.17539700 H 22.47389349 26.13374798 24.10554948 H 20.58214286 26.98028383 25.93850556 H 20.15098614 28.12991591 28.09390863 H 21.47806417 29.07862931 27.43936445 H 22.87840912 28.28627938 29.25054161 H 20.55940720 25.68840999 28.28681627 H 21.51375539 27.35877342 29.85640517 C 23.54315075 24.79941869 25.59094084 H 24.97692260 24.71800132 27.34248428 H 26.24257141 25.24362802 25.27487772 H 24.05962695 24.12243991 24.89550793 C 23.70964071 26.55898402 27.27266244 C 24.53194855 25.40429516 26.61339036 C 25.55150580 26.02307930 25.62039397 C 24.64638138 26.53491033 24.44968408 C 24.58525628 27.74591234 27.62841029 O 24.26744831 28.83644518 26.79677094 O 25.44007056 27.84706626 28.46414185 H 26.16979142 26.81401054 26.06109980 H 24.87953269 26.01410254 23.51219199 H 24.76956255 27.60584391 24.24970044 NAME = C15H20N2O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H20N2O2/c1-9(2)7-13-15(5-6-16-13)11-4-3-10(18)8-12(11)17-14(15)19/h3-4,8-9,13,16,18H,5-7H2,1-2H3,(H,17,19)/t13-,15+/m1/s1 # SMILES : CC(C[C@H]1NCC[C@]21C(=O)Nc1c2ccc(c1)O)C # Smarts: Unknown # Reference code: HMSPYR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.60404807 15.84162051 17.96835319 C 17.49893146 17.67895553 18.22055472 C 17.22527590 17.32720472 19.69269157 C 16.04866357 16.25564905 19.76797152 C 17.95463718 15.04610254 20.30029697 C 18.40637852 16.54048710 20.31324553 C 14.86034139 16.51288335 18.85119989 C 16.86403609 18.65806944 20.28605228 C 13.67950229 15.53786786 19.01740497 H 12.21470465 14.90427685 20.50302137 H 12.75981178 16.58185754 20.70301303 H 13.81230728 15.23258219 21.18667903 H 13.01269954 15.79585381 16.94889638 H 12.18368691 16.84906370 18.11343996 H 11.77338740 15.12480306 18.02902599 H 16.54209745 18.30911171 22.39180182 H 15.71115338 16.29880421 20.81869676 H 16.89675487 14.87212237 18.56202784 H 17.78852129 14.69806053 21.33119978 H 18.69932017 14.38291631 19.84542649 H 18.60398301 16.89516754 21.33266661 H 15.20147760 16.47761255 17.80339620 H 14.50240226 17.54159482 19.02898845 H 14.06246659 14.52075094 18.83357285 N 16.69033647 14.96735229 19.55996918 O 17.88839261 16.93393589 17.33135546 C 16.52641484 19.03653500 21.57902449 C 16.16852552 20.36093057 21.85085803 C 16.14557818 21.30517020 20.81879348 C 16.47810301 20.94875992 19.50211275 C 16.83085971 19.62501943 19.26661810 H 17.29426454 19.49416529 17.16939103 H 15.90558217 20.67916534 22.85787137 H 15.81199526 23.13837165 20.35432470 H 16.45859745 21.68773364 18.69893240 N 17.19582830 19.02256529 18.06117940 O 15.78571827 22.58645465 21.15161666 H 19.32147038 16.69076922 19.72767098 NAME = C6H18O6Si3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C6H18O6Si3/c1-13(2)7-9-14(3,4)11-12-15(5,6)10-8-13/h1-6H3 # SMILES : C[Si]1(C)OO[Si](C)(C)OO[Si](OO1)(C)C # Smarts: Unknown # Reference code: HMTCSP10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.96579524 21.75234380 36.10944787 O 24.13995612 22.39141195 39.09652848 O 27.13124419 22.82123599 38.15714382 C 28.14677633 21.44993275 35.99581901 C 22.69018661 20.47361431 36.99000091 C 26.01295820 22.38112851 41.11682071 H 28.26646816 21.41925700 34.90443350 H 27.61497737 20.54339013 36.30834834 H 29.14389326 21.44912315 36.45426991 H 22.38899678 22.68373565 34.47906415 H 23.27186430 19.94771466 37.75638745 H 22.67007368 19.86017134 36.08023000 H 21.66073577 20.58538360 37.35621382 H 26.48891988 21.49583995 40.67866140 H 25.25383957 22.05251359 41.83803822 H 26.78038725 22.95225237 41.65651914 Si 27.18980321 22.97456302 36.47431781 Si 25.26011071 23.45079483 39.79081177 O 25.65528955 23.03188721 35.76660561 O 23.43426074 23.14694859 38.01879627 O 26.40360234 24.01568602 38.68064592 C 27.91338052 24.60039671 35.92445927 C 22.48367975 23.21672948 35.43476338 C 24.48317819 25.04245626 40.36720799 H 27.31289693 25.43893781 36.29663814 H 27.96272215 24.66079737 34.82977898 H 28.93136459 24.70251122 36.32403949 H 23.01721281 24.15705534 35.25196860 H 21.47653261 23.44897933 35.80369557 H 24.01822825 25.57386468 39.52833515 H 23.70381967 24.82260958 41.10925011 H 25.22854779 25.70065831 40.83153871 NAME = C11H8ClN3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H8ClN3/c12-9-6-7-11(13-8-9)15-14-10-4-2-1-3-5-10/h1-8H/b15-14+ # SMILES : Clc1ccc(nc1)[N][N]c1ccccc1 # Smarts: Unknown # Reference code: OBUZOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.52055822 34.06179555 36.78682036 H 31.06708127 34.49485089 35.89741668 N 33.68540490 35.20713414 36.31402667 N 33.11461516 35.68168683 35.29090334 Cl 30.65007812 31.64720214 39.85016137 C 32.80733221 33.05532108 38.98365615 H 33.33348078 32.66130772 39.85558100 N 33.48796687 33.86494144 38.17424163 C 31.47203454 32.70654092 38.75132418 C 30.81378921 33.21942514 37.63038343 H 29.77472391 32.95834936 37.43453068 C 33.92382159 36.52927473 34.50117640 C 33.30361256 37.06158218 33.36095215 H 32.26587876 36.79273310 33.16522086 C 34.01087372 37.90982378 32.51219422 H 33.52800239 38.32249288 31.62684556 C 35.33927688 38.22874913 32.79999871 H 35.89605508 38.89192635 32.13790416 C 35.26292249 36.85123313 34.79087303 H 35.72446657 36.42709475 35.68084851 C 35.96014692 37.69762850 33.93923508 H 36.99780242 37.95100213 34.15740185 NAME = C15H16O3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H16O3/c1-10(2)8-12-13(9-18-15(12)17)14(16)11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3/t12-,13+/m0/s1 # SMILES : O=C(c1ccccc1)[C@@H]1COC(=O)[C@H]1CC(=C)C # Smarts: Unknown # Reference code: HODPAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.38443586 37.44683270 30.28216714 O 27.41638572 40.12496783 28.34784173 C 28.51421897 40.13811386 30.99981964 H 28.77079660 39.40303663 30.21625563 C 27.92207354 41.37370360 30.31728610 H 27.33195874 41.93783119 31.05193281 C 29.19174416 42.17168616 29.95302708 H 29.57268026 41.88767959 28.96065335 H 29.05147600 43.25806199 29.99200720 C 27.61553764 39.48619005 32.06221700 C 26.31354443 38.98012368 31.48766470 C 25.16317563 39.62931355 31.71702752 H 24.21963213 39.28954174 31.28925984 C 26.37976859 37.74868796 30.62853883 H 27.00931890 37.91396125 29.74083948 C 27.07740759 41.04291271 29.08626793 C 25.86973987 41.86566666 28.78548818 C 25.58490267 43.07231322 29.44364580 H 26.24817958 43.44969167 30.22094132 C 24.45407094 43.81261630 29.10262175 H 24.24632388 44.75238369 29.61358445 C 23.58798616 43.34776382 28.11170259 H 22.69875655 43.92244350 27.85266559 C 23.86208888 42.14547177 27.45168150 H 23.18576131 41.78193561 26.67824027 C 24.99801542 41.41487942 27.78040144 H 25.23628479 40.48059531 27.27366177 H 28.18277413 38.66522718 32.52693306 H 27.41247269 40.22089486 32.85503197 H 25.12712723 40.52083156 32.34453670 O 30.18104181 41.82055660 30.94506314 O 30.52681735 40.14535901 32.41758509 C 29.83715771 40.64294254 31.56482525 NAME = C12H19N3O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H19N3O4/c16-10-3-1-5-14(10)8-13(7-12(18)19)9-15-6-2-4-11(15)17/h1-9H2,(H,18,19) # SMILES : OC(=O)CN(CN1CCCC1=O)CN1CCCC1=O # Smarts: Unknown # Reference code: HOFJOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.07989822 35.83908623 21.13914931 N 19.16115784 35.53203972 19.69767565 C 22.45788609 35.43063275 21.05286021 C 20.06249648 34.91890988 20.66057160 C 17.97341907 36.12190330 20.07283798 C 17.43084139 36.87022986 18.85687444 C 18.31195901 36.41054111 17.68847047 C 19.60619707 35.92024019 18.36642508 H 23.11523783 36.28724151 21.26434916 H 22.70518742 35.11093385 20.02801173 H 20.55370701 34.06215795 20.17925418 H 19.43213317 34.53372459 21.47449760 H 16.36195054 36.66721270 18.72757072 H 17.83400513 35.57421707 17.16147325 H 20.05881597 35.06410738 17.84475078 O 22.11763291 33.69041088 22.73899330 C 22.86256110 34.29579206 21.99961829 H 21.31600217 36.35815570 23.19478446 C 20.87433391 40.20795466 21.14453112 C 20.09117001 38.88646369 21.29251882 H 17.53085551 37.94758945 19.06243014 H 18.50786320 37.19778051 16.95182131 H 20.37216812 36.71432427 18.42842403 H 21.43502525 40.19948603 20.19999267 H 19.11745815 39.02314294 21.79429550 H 19.89800258 38.40747752 20.32189264 O 22.87774866 38.23397752 23.39892995 N 20.97127049 38.05595802 22.09970389 C 20.73083410 36.64320762 22.30732108 C 22.00785451 38.73500433 22.69517879 C 21.84774905 40.20994489 22.33073168 H 19.66474196 36.48815619 22.52033556 H 21.43722957 40.72839597 23.21108026 H 22.82325788 40.65895216 22.11531734 H 20.20792822 41.07751542 21.12439568 O 24.19355056 34.03090085 21.89584588 H 24.37894157 33.30809397 22.52670216 NAME = C6H3IN2O4:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C6H3IN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H # SMILES : Ic1cc(cc(c1)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: WURTUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 130, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.29495512 30.01447402 27.59304609 C 20.18782603 30.73537762 28.77999615 H 20.37047170 31.80696975 28.76954065 C 19.84721432 30.04692813 29.94595088 N 20.65859154 30.74650141 26.34659691 C 20.07794032 28.64449746 27.52015111 H 20.16669908 28.10268255 26.58298340 O 19.61229685 25.96691295 27.58758860 C 19.62008072 28.66956368 29.92034517 O 20.84619948 31.95831130 26.44113480 N 19.49931783 26.53085477 28.67356800 C 19.74153212 28.00126998 28.70434602 O 19.20389374 25.98773966 29.73677237 I 19.67458041 31.09498203 31.75859880 H 19.35353345 28.10713922 30.81164383 NAME = C13H11N5O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H11N5O/c1-7-10-11(8-2-4-16-5-3-8)9(6-14)12(15)19-13(10)18-17-7/h2-5,11H,15H2,1H3,(H,17,18)/t11-/m0/s1 # SMILES : N#CC1=C(N)Oc2c([C@H]1c1ccncc1)c(C)[nH]n2 # Smarts: Unknown # Reference code: HOHGER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.16749239 27.76750385 35.23121712 H 26.54870392 27.05157389 34.87199257 H 27.13509798 33.37941624 33.00494796 C 28.71934320 29.29142642 35.47631457 C 27.97678402 29.06845284 36.64337255 C 28.15537476 28.41562340 34.55309578 C 28.45805185 28.18146433 33.11450998 H 29.51178918 27.90639201 32.97153365 H 28.27608209 29.09065559 32.52410927 H 27.84024446 27.37516755 32.69951976 C 29.15903078 30.64612978 37.83815015 C 29.93614643 30.96594477 36.74778424 C 29.80742260 30.31095100 35.37362415 H 30.76645718 29.82197927 35.12479008 C 29.54205707 31.34489185 34.28337182 C 28.29235680 31.95662111 34.14533412 H 27.47146383 31.70169395 34.81674472 C 28.10586901 32.89356903 33.13173337 C 30.25880408 32.67517592 32.40907740 H 31.03308849 32.98390827 31.70225899 C 30.54446784 31.72269045 33.39008438 H 31.54210982 31.28635006 33.45790211 C 30.91708079 31.96185482 36.92966465 N 29.06266998 33.25837159 32.26338937 N 31.72840157 32.78875471 37.09597355 N 29.30594993 31.17557291 39.08453507 O 28.16314843 29.71455884 37.83778093 H 29.87773773 32.00740984 39.17470062 H 28.51608596 31.08988987 39.71232829 NAME = C16H12N2S2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12N2S2/c1-2-7-14-13(6-1)17-16(15-8-4-10-20-15)18(14)11-12-5-3-9-19-12/h1-10H,11H2 # SMILES : c1csc(c1)Cn1c(nc2c1cccc2)c1cccs1 # Smarts: Unknown # Reference code: HOHHUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 30.43998912 32.61934881 34.14779263 N 33.09734850 33.67673362 31.22995362 N 33.69705295 34.85116698 29.39289582 C 32.74261644 34.12656665 29.95892931 C 31.48521936 33.82678315 29.30819823 C 30.23149254 33.52796824 29.82033437 C 29.25652561 33.33621321 28.81119263 C 29.77241383 33.49094293 27.54507616 C 32.37483317 32.77329460 32.10369910 C 31.50782980 33.49455458 33.10330878 C 31.41680776 34.84626312 33.33691088 C 30.48529886 35.17163342 34.36197989 H 30.00620528 33.50324368 30.88401020 H 28.21261844 33.10553891 29.01141993 H 29.25466277 33.40608816 26.59506613 H 31.77377059 32.09897084 31.47686202 H 33.11874038 32.14377030 32.61622259 H 32.00101557 35.58044224 32.78641562 H 30.27315048 36.18667000 34.69019806 C 29.87782227 34.06423834 34.89598912 H 29.13370339 34.00882787 35.68345254 C 34.71912406 34.90230806 30.31633946 C 34.36218521 34.18084995 31.48395885 C 35.20168971 34.08078042 32.59379741 C 36.43712880 34.72015806 32.50126751 C 36.81176912 35.43599848 31.34680727 C 35.96518475 35.53926442 30.24727323 H 34.91033849 33.54505620 33.49705788 H 37.12559436 34.67068952 33.34429430 H 37.78668615 35.92214743 31.32077629 H 36.24944545 36.09503167 29.35469511 NAME = C10H18N2O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H18N2O2/c1-2-4-10-9(3-1,11-5-8-14-10)13-7-6-12-10/h11-12H,1-8H2/t9-,10-/m1/s1 # SMILES : C1CC[C@@]23[C@](C1)(NCCO3)OCCN2 # Smarts: Unknown # Reference code: HOHLAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.90691383 28.49729681 23.27068994 C 16.45420491 27.18859046 22.60122529 C 16.96418143 25.92845309 23.30365197 H 14.26381140 28.98028361 22.47749401 H 14.99384770 28.61869648 26.01003380 H 16.79235498 27.22697165 21.55351327 H 15.35625433 27.16799587 22.57906648 H 15.45320783 25.88222072 24.85261771 H 16.57002963 25.03720165 22.79291199 O 16.25133365 29.62589376 22.61726539 C 14.86609752 29.79945487 22.91207201 C 14.63213143 29.87341238 24.40907496 H 14.57411307 30.73653631 22.41887223 H 15.08648311 30.79590971 24.81251877 H 13.55202089 29.89881343 24.61299928 N 18.32526224 28.65913340 23.07010149 C 16.60760489 28.49729681 24.80914775 C 17.06031381 27.18859046 25.47861239 C 16.55033730 25.92845309 24.77618571 H 19.25070733 28.98028361 25.60234368 H 18.52067103 28.61869648 22.06980388 H 16.72216374 27.22697165 26.52632442 H 18.15826439 27.16799587 25.50077121 H 18.06131090 25.88222072 23.22721998 H 16.94448909 25.03720165 25.28692569 O 17.26318507 29.62589376 25.46257230 C 18.64842120 29.79945487 25.16776567 C 18.88238729 29.87341238 23.67076272 H 18.94040565 30.73653631 25.66096545 H 18.42803562 30.79590971 23.26731892 H 19.96249784 29.89881343 23.46683840 NAME = C12H18NO2P:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H18NO2P/c1-4-16(14)13(3)10(2)12(15-16)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3/t10-,12-,16+/m1/s1 # SMILES : CC[P@]1(=O)O[C@H]([C@H](N1C)C)c1ccccc1 # Smarts: Unknown # Reference code: HOJVUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.68527844 27.19310198 25.54734762 N 21.83658795 26.94945310 23.96688076 C 23.30562862 26.76529448 25.82300586 C 23.25949791 26.78371876 24.26033587 C 23.23046893 25.39596487 26.46095549 C 22.01836540 24.71115968 26.61972315 C 22.00718373 23.42744040 27.16528310 C 23.19780290 22.81319842 27.55949324 C 23.87343843 25.55481485 23.59982098 C 21.34144206 26.90786514 22.60475538 H 24.23410634 27.25267253 26.15177694 H 23.83244534 27.67308165 23.92402660 H 21.07984369 25.18506194 26.33030513 H 21.05787472 22.90579216 27.28736874 H 23.89038361 25.66619586 22.50792318 H 23.31808916 24.64418647 23.85575604 H 21.81694762 27.66670782 21.95575559 H 21.50163507 25.91930983 22.15179212 H 20.25925732 27.08838688 22.61528937 H 23.18190114 21.81119711 27.98826955 P 21.00896660 27.75112717 25.18741869 C 20.90230765 29.54037731 24.85958966 C 22.19690094 30.21373205 24.40160362 H 20.52007749 29.98982624 25.78839349 H 20.10019167 29.65988933 24.11598387 H 22.04427475 31.29187386 24.25932665 H 22.99776093 30.08539126 25.14115468 H 22.55130223 29.80478430 23.44593511 C 24.40668992 23.49494872 27.41532312 C 24.41825202 24.78037988 26.87352466 H 25.34013474 23.03123448 27.73451754 H 25.36443754 25.31599362 26.77206506 H 24.91223068 25.42708314 23.93171838 NAME = C12H20O3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C12H20O3/c1-11(2,3)7-8(12(4,5)6)10(14)15-9(7)13/h7-8H,1-6H3/t7-,8-/m1/s1 # SMILES : CC([C@H]1C(=O)OC(=O)[C@@H]1C(C)(C)C)(C)C # Smarts: Unknown # Reference code: HOKZEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.12757099 27.19913294 15.83446619 C 11.08169030 29.01528287 17.62962343 H 10.13110527 28.49368398 17.80706062 H 11.06981440 29.39152170 16.59672716 H 12.87119329 26.09704392 17.01346656 H 16.74078857 26.06348078 16.78877413 O 14.91694609 29.60630712 19.35863389 O 13.30000400 30.99300765 18.60863239 C 12.09766876 26.86494238 16.88048574 H 11.12684254 29.88237617 18.29820812 C 16.43209829 29.50138546 16.32297192 H 17.12565541 29.56840695 15.47403603 H 16.97992661 29.82206968 17.21989606 H 15.62661989 30.22666603 16.14003688 C 17.08665032 27.10306642 16.69827799 H 17.78297780 27.15177781 15.84979064 H 17.64091661 27.34918063 17.61103124 C 12.23008391 27.53274536 19.30398957 H 11.28741439 27.00305360 19.49634642 H 13.04598163 26.82669284 19.51397034 C 15.20214307 27.64039250 15.15649074 H 15.92174173 27.65921746 14.32661614 H 14.37597551 28.31023237 14.88363138 H 14.80216337 26.61979270 15.22787221 C 15.49912365 28.39632482 18.96816320 C 13.86198390 29.93797169 18.50274003 C 12.25669709 28.04666039 17.85346767 C 15.90619870 28.06128083 16.45864562 C 13.60944102 28.79023891 17.53763325 H 13.49630687 29.23183872 16.53841716 C 14.88699605 27.93766294 17.65384122 H 14.66203396 26.86811672 17.76202951 O 16.35535791 27.88791408 19.63788605 H 12.29801705 28.35505232 20.02967156 NAME = C20H8Br6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C20H8Br6/c21-13-1-7-8(2-14(13)22)20-11-5-17(25)15(23)3-9(11)19(7)10-4-16(24)18(26)6-12(10)20/h1-6,19-20H/t19-,20+ # SMILES : Brc1cc2c(cc1Br)[C@@H]1c3c([C@H]2c2c1cc(c(c2)Br)Br)cc(c(c3)Br)Br # Smarts: Unknown # Reference code: HOPMAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 195, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.60407721 34.52078506 24.32498642 C 17.24610003 35.99133194 24.50267631 H 16.28345812 36.14317960 25.00220456 C 18.53206183 36.40080418 22.46435303 C 18.74340815 36.88954088 21.18518301 H 19.69567118 36.74557218 20.67672775 C 16.84283708 33.43471495 24.72603480 H 15.88390159 33.57132103 25.22386406 C 16.27628181 37.27917943 22.46566459 H 15.31413474 37.43735660 22.95075516 C 17.71337560 37.58221311 20.53292371 C 17.29809249 36.59551898 23.10466198 C 16.48381018 37.77657995 21.17118142 C 17.31455174 32.13609792 24.48665924 Br 18.05175136 38.23121076 18.78379716 Br 15.05514071 38.70547682 20.33971572 Br 19.23186197 30.21056296 23.49633682 C 19.53427357 35.63033685 23.31537770 H 20.49692088 35.47852662 22.81583758 C 18.83799387 34.32611964 23.68456867 C 19.65124211 36.41373718 24.61722813 C 18.41720707 36.60862204 25.25735190 C 19.52577390 37.81362460 27.02239582 C 18.34961618 37.30435618 26.45367978 H 17.39893687 37.46308148 26.96070334 C 20.81714407 36.91405828 25.17421055 H 21.78115050 36.77008348 24.68839117 C 19.30980515 33.04551040 23.44515988 H 20.26518388 32.88014913 22.94919970 C 20.75566452 37.61881827 26.38488971 C 18.54397188 31.94214338 23.84797984 Br 22.37840244 38.28318915 27.10654456 Br 19.38058702 38.75917982 28.65946714 NAME = C4H6N2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) # SMILES : Cc1c[nH]nc1 # Smarts: Unknown # Reference code: HOQHUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.79067941 33.32508847 34.84767773 H 31.49188394 32.30222232 33.43250786 H 33.10794302 32.96760686 33.72217340 C 30.78550610 34.48362966 31.91867359 H 30.16777535 33.73133890 31.44011544 N 30.78968692 35.78154051 31.50896275 H 30.25634969 36.19566603 30.75575425 N 31.62052493 36.56227376 32.22634892 C 31.67414825 34.39885262 32.97980150 C 32.15799736 35.72378772 33.11962629 H 32.87942426 36.10293387 33.83786220 NAME = C17H13F5O4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H13F5O4/c1-24-9-5-3-8(7-10(9)25-2)4-6-11(23)26-17-15(21)13(19)12(18)14(20)16(17)22/h3,5,7H,4,6H2,1-2H3 # SMILES : COc1cc(CCC(=O)Oc2c(F)c(F)c(c(c2F)F)F)ccc1OC # Smarts: Unknown # Reference code: HORNUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.58637053 13.56941597 21.02542841 O 11.85822009 11.75898561 19.83102158 O 15.36266487 15.84068363 13.19234995 C 12.40673888 12.82877814 19.84494969 C 12.99955886 13.58708544 18.68929817 H 14.06424258 13.75849851 18.91288941 H 12.54616654 14.59001737 18.67145810 C 12.82366032 12.87796537 17.34017714 H 13.26097345 11.87132173 17.40337084 H 11.75186709 12.73510017 17.14578319 C 13.45449099 13.65649824 16.21124776 C 12.71293947 14.55178976 15.44644047 H 11.64495867 14.67273979 15.63226697 C 13.31759488 15.30071852 14.42843772 H 12.71158978 15.98853394 13.84259632 C 14.67790496 15.16605874 14.15959044 C 15.44614234 14.25480439 14.93115293 C 14.82747346 13.51869981 15.93947164 H 15.41282879 12.81285290 16.52765582 C 14.62927430 16.75780178 12.38976294 H 13.82928200 16.25272130 11.82455073 F 9.00854229 12.89189806 24.12894967 F 10.67657727 11.45972354 25.75316227 F 13.27490942 11.03438772 25.01787764 F 14.20361579 12.04165571 22.65544824 C 12.09250908 13.00258911 22.18159436 C 10.76510090 13.20602536 22.56581034 C 10.28247891 12.68881190 23.76769409 C 11.13346491 11.95563388 24.59690008 C 12.46069987 11.74010218 24.22160674 C 12.93122013 12.26071381 23.01617586 H 15.35417334 17.18329653 11.68882189 H 14.19061534 17.56704302 12.99584725 O 16.76596577 14.17414074 14.59945951 C 17.57708530 13.27203215 15.34197563 H 17.60547240 13.53754336 16.41127388 H 18.58292578 13.36294897 14.92036046 H 17.23013739 12.23155515 15.23490502 NAME = C15H11Cl2NO:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H11Cl2NO/c16-15(17)13(11-7-3-1-4-8-11)18-19-14(15)12-9-5-2-6-10-12/h1-10,14H/t14-/m0/s1 # SMILES : ClC1(Cl)[C@@H](ON=C1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HOSKUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.25390193 25.63805559 21.90318041 C 36.16764452 27.69331897 23.21482417 C 36.04890469 26.27698831 23.57458541 C 36.67927056 25.31045251 22.76783917 C 36.57279562 23.95874255 23.07398181 H 37.06751252 23.22287207 22.44028178 C 35.84441242 23.54388622 24.19276733 H 35.76685517 22.48398375 24.43421413 C 35.22245795 24.49509077 25.00133183 H 34.65221320 24.18173659 25.87548864 C 35.32214595 25.85209198 24.69925405 H 34.82060387 26.57856261 25.33466498 O 36.59219565 29.42833767 21.90220653 H 34.64669018 30.97570627 21.47960903 H 33.59649318 33.22835424 21.49100532 Cl 34.05473043 29.08534208 24.20685396 Cl 36.55553142 28.86874945 25.72034965 C 35.85115115 28.90213117 24.07288999 C 36.52128023 30.01657346 23.22587451 H 37.55710309 30.08686034 23.59819334 C 35.89177336 31.37653139 23.19202865 C 34.92790516 31.70883937 22.23349417 C 34.34233233 32.97384861 22.24376423 C 34.70676706 33.91093529 23.21233032 H 34.24587369 34.89853629 23.21796428 C 35.66969570 33.58300162 24.16801374 H 35.96431487 34.31244417 24.92207575 C 36.26683854 32.32321554 24.15235771 H 37.02636288 32.07026080 24.89305380 NAME = C12H12N2O4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H12N2O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,9-10,15-16H,5-6H2/t9-,10-/m1/s1 # SMILES : O[C@@H]1CC[C@H](c2c1[n+]([O-])c1ccccc1[n+]2[O-])O # Smarts: Unknown # Reference code: HPZTDX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.73868280 23.75336612 20.11249548 C 27.81571300 24.78143877 19.78711212 H 25.14742113 24.77679287 19.06379451 H 24.56869932 23.60354591 20.25663535 H 26.83768177 22.92914184 19.39432551 H 28.79407552 24.42389541 20.15675812 H 28.65271336 25.56708270 18.23964161 O 27.88627767 24.97452073 18.36933579 O 29.62997420 26.77593452 19.72807341 C 29.46696273 29.15391102 21.11235057 C 27.55913618 26.09567368 20.48319512 C 28.43333124 28.20340912 21.13282785 C 27.26141820 28.44983201 21.88465986 C 26.36534195 26.38173348 21.14376957 C 25.16474103 25.46835613 21.09866351 H 30.35139719 28.92715925 20.52166493 H 24.73830584 25.65339018 22.96854725 H 26.93026326 23.34086183 21.11368114 H 24.30472990 26.10478588 20.82117931 N 28.57252912 27.00529062 20.42203692 N 26.21828076 27.51603304 21.88528721 O 24.93038571 24.89050894 22.38845295 O 25.15275163 27.72673255 22.57279178 C 29.32856519 30.32201234 21.83713397 C 28.16162617 30.56568094 22.59092424 C 27.13572486 29.64064792 22.61842619 H 30.12950508 31.06013012 21.82605125 H 28.06617940 31.49188048 23.15615836 H 26.21937033 29.79232024 23.18396831 NAME = C13H15NOS2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H15NOS2/c1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1 # SMILES : CCC(=O)N1[C@H](CSC1=S)Cc1ccccc1 # Smarts: Unknown # Reference code: HUDBAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.00642928 14.28882270 18.40013854 C 13.94315679 12.63751950 18.82156242 C 13.46667960 11.55448702 17.88823291 C 12.37288232 10.74425354 18.21974375 C 11.91275376 9.76498669 17.33718530 C 12.54203755 9.58336012 16.10536986 C 13.63576452 10.38268116 15.76447368 C 14.09364302 11.35882013 16.64850499 H 13.89617866 14.20910162 17.33607597 H 11.88354150 10.87560930 19.18683233 H 11.06373793 9.14040806 17.61537083 H 12.18643461 8.81819604 15.41560979 H 14.13807744 10.24096929 14.80742039 H 14.95428521 11.97446767 16.38015665 H 11.44175176 13.37184138 18.19897263 H 13.56006353 12.46359977 19.83755257 H 15.03987111 12.63306522 18.87650221 S 11.69670423 14.85706525 20.10183108 O 15.96061433 14.97598606 17.89965800 N 14.11756457 15.09014892 19.21689332 C 13.33917184 15.44389365 20.31741987 C 15.42210310 15.52931799 18.84804576 H 11.69125473 15.06710040 17.69395335 H 15.32774743 17.47796643 19.72429814 S 13.74310243 16.23225848 21.70690831 C 16.06482820 16.67146030 19.59484250 C 17.33529644 17.16748757 18.91136527 H 16.26466925 16.33386834 20.62321484 H 17.77223353 17.98869354 19.49332429 H 18.08210457 16.36949071 18.82545385 H 17.13143302 17.53517416 17.89790585 NAME = C17H17ClO4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H17ClO4/c1-9-13(11-5-7-12(21-3)8-6-11)16(19)14(17(20)22-4)10(2)15(9)18/h5-8,19H,1-4H3 # SMILES : COc1ccc(cc1)c1c(C)c(Cl)c(c(c1O)C(=O)OC)C # Smarts: Unknown # Reference code: HUDDUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.85925401 10.28885640 22.70512954 O 18.43708540 13.55355990 27.99479853 H 17.71335553 13.56218849 28.69540390 O 16.90284830 14.29239865 29.82966065 H 18.86380712 14.23392742 24.99888831 O 16.97807934 16.39727201 30.60399792 C 17.48302134 15.38990411 29.86389659 C 15.77240149 16.08846410 31.33273969 H 14.96358140 15.81599305 30.64422410 H 15.52565800 17.00586512 31.87396905 H 15.94203052 15.26012488 32.03092818 O 21.66313465 10.87187386 23.59956237 C 20.09507733 12.64757250 24.23336496 C 21.23937610 11.86636873 24.43703216 C 20.88162427 10.60313203 22.44065246 H 21.38893891 9.78286719 21.92322558 H 20.83208111 11.47818248 21.77276590 C 20.54677798 13.87430470 26.29134701 C 19.76053055 13.63586568 25.16118242 C 22.03412515 12.08767031 25.57071271 H 22.91787926 11.46848717 25.71986817 C 21.68734352 13.07710031 26.48083551 H 22.31050179 13.23837312 27.36099211 Cl 21.51425097 18.52513195 28.46233648 C 20.54394344 17.06356545 28.36364426 C 19.47290978 16.88767683 29.24242970 C 18.69979527 15.69629800 29.09587005 C 19.08848802 14.71672790 28.13243492 C 20.18697744 14.93558396 27.27195444 C 20.91202404 16.12758090 27.37019610 C 22.05410633 16.41358601 26.43798183 H 22.12542069 15.65286499 25.65610076 H 23.01037312 16.44338407 26.98055855 H 21.93353721 17.39934349 25.96950171 C 19.19606681 17.91477043 30.30787133 H 20.04958986 18.58778227 30.41679578 H 18.99280773 17.44324576 31.27441550 H 18.31517845 18.52259392 30.05960809 NAME = C13H14ClN5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H14ClN5/c14-11-4-5-13(17-16-11)19-9-7-18(8-10-19)12-3-1-2-6-15-12/h1-6H,7-10H2 # SMILES : Clc1ccc(nn1)N1CCN(CC1)c1ccccn1 # Smarts: Unknown # Reference code: HUDZUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.90270800 33.08776254 30.40907719 C 37.92183952 33.38409439 31.32377622 C 37.06282088 32.47253368 33.43338180 H 36.72276105 31.44174578 33.21704836 H 36.23293978 33.15115470 33.21782858 C 37.46453388 32.57096042 34.90136866 H 37.60484761 33.63385893 35.18160475 H 36.63336227 32.17546057 35.49394934 C 39.77964632 32.15884798 34.29026845 H 40.61472470 31.48780705 34.51143170 H 40.10992182 33.19592622 34.49949064 C 39.38585590 32.05041382 32.82189145 H 40.21772755 32.43841726 32.22536047 H 39.23820446 30.98727299 32.55029773 C 38.93979212 31.26062042 36.41342169 C 37.98283935 31.23676395 37.45666458 H 37.00543722 31.69977587 37.34935458 C 38.31528196 30.61405216 38.65101754 H 37.58725923 30.58778588 39.46229491 C 39.57856829 30.03904965 38.81152725 H 39.87298605 29.54589031 39.73577903 C 40.46135290 30.13878373 37.73956931 N 36.66502042 33.85448155 31.13470133 N 38.17623675 32.81653059 32.55199530 N 38.67000540 31.80229048 35.16398656 N 40.16774473 30.72958718 36.57754130 H 41.47068486 29.72464280 37.81296905 C 37.24033657 34.64640527 29.05983580 C 38.55003313 34.15338763 29.14617435 H 39.25090091 34.27714714 28.32292772 Cl 36.72642893 35.49519289 27.63048624 N 36.33630322 34.48856639 30.01323007 NAME = C10H16O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H16O3/c1-9(2)6-4-7(11)10(9,3)13-8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m1/s1 # SMILES : O=C1C[C@H]2C[C@@H]([C@@](O1)(C2(C)C)C)O # Smarts: Unknown # Reference code: OCAYUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.49984259 27.89196409 36.36123747 H 26.94229320 27.31291153 35.61245643 H 27.30143716 27.46998346 37.35281774 H 28.56782083 27.77778218 36.13817470 O 27.32944124 29.73305365 34.89370481 C 25.57098980 29.62345851 36.55406210 H 25.05412376 29.51622511 35.58732747 O 24.95462422 28.77119914 37.52364149 H 24.77693104 27.91398162 37.10743291 C 27.84126823 30.33662166 37.24245927 C 27.73321246 29.90475252 38.71771377 H 26.71455945 29.64321419 39.02192628 H 28.08596656 30.72174383 39.36322349 H 28.37141994 29.03355078 38.91630556 C 27.32228249 31.03773594 34.49004569 O 27.41386205 31.28152356 33.30758927 C 27.24996657 32.11736623 35.55921891 H 26.48535277 32.83748639 35.23623675 H 28.20690265 32.65703019 35.50519104 C 26.97281091 31.59840561 36.97266540 H 27.17278603 32.39425897 37.70473665 C 25.52666730 31.07337171 37.08083813 H 24.81375788 31.69620059 36.52602153 H 25.18564402 31.04509509 38.12304377 C 29.33034189 30.51149794 36.91137140 H 29.52865051 30.70714204 35.85158711 H 29.89375358 29.60950740 37.18545370 H 29.75005013 31.34441994 37.49335462 NAME = C11H16N2O3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C11H16N2O3/c1-9-5-6-7(14)12-10(9,2)11(3,13(6)4)16-8(9)15/h6H,5H2,1-4H3,(H,12,14)/t6-,9-,10-,11+/m1/s1 # SMILES : O=C1N[C@@]2(C)[C@]3(N([C@@H]1C[C@]2(C)C(=O)O3)C)C # Smarts: Unknown # Reference code: HUHJUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.14302760 44.29823148 39.00889645 H 42.65954961 44.72178026 37.33562760 C 40.41195424 44.35559315 39.52209284 H 40.77100595 43.62158483 38.78965988 H 40.96188774 44.20007385 40.45772395 H 39.35170116 44.15163435 39.71727467 C 43.26299897 48.25112526 38.09204582 H 44.19044908 47.66777817 38.07012552 H 43.27904591 48.93556166 37.23475705 H 43.26661066 48.84627600 39.02318884 C 42.09284748 46.18674433 38.79611313 C 43.03777275 45.11535248 38.28716646 H 44.03468803 45.53288606 38.10594097 C 41.43973635 46.88401050 40.93597966 C 40.19560883 46.88121874 40.04827829 C 38.91455485 46.64946472 40.83523593 H 38.72255798 47.50637561 41.49302351 H 38.97047217 45.75911379 41.47282797 C 40.16474553 48.24354840 39.28576972 H 40.68570781 49.02200231 39.85994693 H 39.12411675 48.57749269 39.16764335 C 40.80617654 48.04700180 37.89669965 H 40.91871247 48.98740429 37.34894293 C 39.88847512 47.12090809 37.10138594 C 40.58620988 45.77544429 38.99871263 N 42.11178319 47.36553935 37.96718185 N 39.83779964 45.92441656 37.76232773 H 39.30353411 45.15381641 37.37467707 O 42.51669407 46.48152444 40.20511421 O 39.29149134 47.38958220 36.06904897 O 41.52373169 47.19083341 42.10082461 NAME = C17H11ClFN3S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C17H11ClFN3S/c1-10-6-5-9-22-14-12(18)15(19)21-17(13(14)20-16(10)22)23-11-7-3-2-4-8-11/h2-9H,1H3 # SMILES : Fc1nc(Sc2ccccc2)c2c(c1Cl)n1cccc(c1n2)C # Smarts: Unknown # Reference code: HUHXUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.59565280 31.82685065 23.53218068 H 21.91887186 32.16019664 25.97687365 S 26.77654256 31.44675662 25.77895586 N 29.55665554 32.55615552 26.77753176 C 27.33449217 33.12087722 25.73783014 C 28.62596454 33.40137147 26.24078387 C 30.58606096 33.33371060 27.08630691 C 31.83014519 32.97136896 27.67588841 C 32.74829691 33.97303266 27.90037038 C 25.15063273 31.60648400 25.06782280 C 24.97261478 31.41598658 23.69395908 C 23.69287783 31.49637095 23.14467134 C 22.77481105 31.95046772 25.33557616 C 24.05126480 31.86956715 25.89143831 C 32.06625140 31.53258631 28.01495004 H 33.70889082 33.72246802 28.35087761 H 25.83694072 31.21189888 23.06345673 H 23.55490720 31.35104564 22.07335155 H 24.20308918 32.01510025 26.96005375 H 33.05762868 31.39144428 28.46021899 H 31.98459665 30.90158179 27.11890770 H 31.30441140 31.16663801 28.71738956 Cl 28.73289380 37.43721580 25.61514119 F 26.18121991 36.25834841 24.72495704 N 26.57633694 34.09805573 25.25229726 N 30.35125101 34.69924682 26.75927141 C 29.08145952 34.74540620 26.21100793 C 28.27070062 35.76887937 25.69568946 C 27.02598801 35.34031568 25.23712812 C 32.47738382 35.32743448 27.55991823 C 31.28717015 35.68105675 26.99429710 H 33.21801991 36.10153067 27.74630846 H 31.01520971 36.69201001 26.71017682 NAME = C18H12N2S2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H12N2S2/c1-7-19-8-2-13(1)15-5-11-21-17(15)18-16(6-12-22-18)14-3-9-20-10-4-14/h1-12H # SMILES : n1ccc(cc1)c1ccsc1c1sccc1c1ccncc1 # Smarts: Unknown # Reference code: HUMFOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.50993812 27.09935903 21.57842290 C 23.40463860 27.74584653 22.12855340 C 23.42244673 29.14867644 21.85993347 H 22.66885720 29.83958386 22.23146275 C 24.51336706 29.54811333 21.13255237 H 24.78128098 30.55222459 20.82055414 H 20.72330654 28.27393958 22.09041522 N 20.28224267 25.88947190 24.44912436 C 22.34661557 27.09338416 22.92008349 C 22.61353645 26.06736874 23.84031198 H 23.62879346 25.70809025 24.00010013 C 21.56328527 25.50976661 24.56573546 H 21.76305686 24.71306058 25.28662802 C 20.03051365 26.87140379 23.57182720 H 18.98451574 27.17444063 23.47857300 C 21.00720311 27.49537752 22.79836173 S 25.52761544 28.22412883 20.74013817 C 24.85006188 25.68064097 21.57842290 C 25.95536140 25.03415347 22.12855340 C 25.93755327 23.63132356 21.85993347 H 26.69114280 22.94041614 22.23146275 C 24.84663294 23.23188667 21.13255237 H 24.57871902 22.22777541 20.82055414 H 28.63669346 24.50606042 22.09041522 N 29.07775733 26.89052809 24.44912436 C 27.01338443 25.68661584 22.92008349 C 26.74646355 26.71263126 23.84031198 H 25.73120654 27.07190975 24.00010013 C 27.79671473 27.27023339 24.56573546 H 27.59694314 28.06693942 25.28662802 C 29.32948635 25.90859621 23.57182720 H 30.37548426 25.60555937 23.47857300 C 28.35279689 25.28462248 22.79836173 NAME = C16H10N2OS3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H10N2OS3/c17-5-9(6-18)12-10-7-1-3-8(4-2-7)11(10)13(19)15-14(12)21-16(20)22-15/h1,3,7-8,10-11H,2,4H2/t7-,8+,10-,11+/m1/s1 # SMILES : N#CC(=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)c2c1sc(=S)s2)C=C3)C#N # Smarts: Unknown # Reference code: HUMTOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.64499435 39.63450617 43.99008824 H 35.97837625 40.43534606 40.71223485 S 38.52065106 43.89502896 39.24116577 C 40.04659307 43.46352741 38.48446709 S 41.07054948 42.49426605 39.54303267 S 40.48990523 43.91625376 36.97858754 C 37.71973390 43.12449202 41.74254791 O 36.79951145 43.92691456 41.62938212 C 38.77045965 43.04498852 40.71835033 C 39.97032789 42.38350677 40.89438267 C 40.24251612 41.68732137 42.12857323 C 39.07279962 41.27615724 42.98623220 H 39.42310422 41.30038395 44.02712947 C 37.79226457 42.14295319 42.89424119 H 37.68435777 42.74046103 43.81212597 C 36.54430234 41.19466550 42.78148639 C 36.56372657 40.23405404 43.99547517 H 36.55486256 40.82241078 44.92415317 C 37.81683510 39.32991354 43.91904069 H 37.53722523 38.27725386 43.78840290 H 38.41741037 39.39439264 44.83693849 C 38.68247282 39.76473336 42.70986801 H 39.59184868 39.15643347 42.65104507 C 37.84156472 39.67389285 41.46992225 H 38.13425677 39.05306529 40.62395623 C 36.71196093 40.39604255 41.51647154 C 41.51313085 41.33148588 42.55122366 C 41.68630685 40.63041639 43.78166229 N 41.81816194 40.04756650 44.78338503 C 42.72578530 41.61663748 41.86320837 N 43.75664310 41.82120341 41.35650248 NAME = C15H18N2O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H18N2O3/c1-15(2,3)17-14(19)13(18)11-8-16-12-6-5-9(20-4)7-10(11)12/h5-8,16H,1-4H3,(H,17,19) # SMILES : COc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)NC(C)(C)C # Smarts: Unknown # Reference code: HUNCOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.52642295 29.21142534 30.36633661 C 27.16158754 27.84156111 30.04782571 H 26.12990528 27.58453428 30.32705116 H 27.84657476 27.34636447 30.75063722 H 27.35182358 27.43351783 29.04727836 H 26.57704008 29.67268905 28.04623332 N 26.99733294 34.54025954 34.61940077 H 27.16822505 35.53192735 34.51205324 C 27.10606327 33.62706934 33.62130466 H 27.39054414 33.89926393 32.61278928 C 26.79886591 32.35789466 34.12289225 C 26.48407844 32.53686291 35.52759043 C 26.10654496 31.65535132 36.55298485 H 26.00529116 30.59729653 36.33236453 C 25.87617637 32.18635511 37.82345394 C 26.01646206 33.56965347 38.07996280 H 25.82357720 33.92566574 39.09063083 C 26.38882912 34.44918210 37.07446963 H 26.49524186 35.51460144 37.27832802 C 26.61865683 33.91717861 35.80493884 C 26.78955773 31.10219468 33.41179375 O 26.50002982 30.02751150 33.95733895 C 27.15854555 31.08269099 31.89449226 O 27.45930041 32.09056696 31.24732423 N 27.09666438 29.82001434 31.42237601 C 27.37235942 29.36144672 30.04839486 C 28.82745758 29.69296432 29.66952324 H 29.04507101 29.32968143 28.65605807 H 28.99873343 30.77506689 29.69643017 C 26.39225010 30.03125692 29.06786294 H 25.35468298 29.79097833 29.33565177 H 26.51243217 31.12047008 29.08230448 O 25.50346407 31.44182623 38.91054586 C 25.34336254 30.03959054 38.72133346 H 24.55768964 29.81848884 37.98143178 H 25.04790506 29.63972641 39.69640978 H 26.28429849 29.56477705 38.40064460 NAME = C15H11N3O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H11N3O2/c1-20-15-12-8-16-14-6-13(19)10-5-3-2-4-9(10)11(7-17-15)18(12)14/h2-5,7-8H,6H2,1H3 # SMILES : COc1ncc2n3c1cnc3CC(=O)c1c2cccc1 # Smarts: Unknown # Reference code: HUNQAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.06226457 40.87197988 27.45664898 N 21.98184919 40.51593342 26.36617973 N 22.86896597 41.36145794 23.85978301 C 21.15592976 41.30549753 25.53887095 C 19.98320408 41.49682423 26.25489626 C 21.25378358 40.27626494 27.50628201 C 21.73904841 39.46924795 28.65429671 H 21.03691488 39.61357663 29.48090648 H 21.77588373 38.39801781 28.39661231 C 23.13214756 39.91896809 29.10265090 C 24.26297264 39.49093164 28.22535659 C 25.37681085 38.98763378 28.91676444 H 25.37598001 39.08163938 30.00222460 C 26.42391915 38.36126780 28.25460689 C 26.35154020 38.21149566 26.86744615 H 27.13362441 37.67616039 26.32941999 C 25.27726470 38.73825428 26.16315320 H 25.24057739 38.60097018 25.08440698 C 24.22660784 39.43154233 26.80474926 C 23.27108179 40.15313929 25.95175576 C 23.64045748 40.62698835 24.70833076 H 24.65642180 40.44587247 24.36440957 O 20.83611671 42.40940206 23.50249646 C 21.66466044 41.68388616 24.27071307 H 19.10495567 42.05157334 25.94494594 C 21.34144902 42.81129356 22.21455391 H 20.52952446 43.38641538 21.76127813 H 22.24074207 43.42945882 22.32604181 H 21.58513104 41.93471668 21.60164507 H 27.27070751 37.96549507 28.81393311 NAME = C15H9ClO2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H # SMILES : Clc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 # Smarts: Unknown # Reference code: OCERIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.47075689 53.73675459 49.70420673 C 38.74118137 54.16592620 48.18561328 C 35.23354730 52.81747900 47.85217501 H 35.21255026 52.54310079 46.79766895 C 35.37624092 53.55209732 50.55422034 H 35.45500519 53.84740918 51.59949155 C 37.60528493 53.58977596 47.48701045 O 37.62335281 53.29453474 46.28756780 C 34.21402033 52.99619861 50.03606453 H 33.35446029 52.84776044 50.68920456 C 34.13970277 52.62699288 48.68302791 H 33.22175904 52.19188277 48.28960121 C 38.70209614 54.49871968 49.50602680 H 38.98062102 54.52388638 52.20040212 H 39.65573448 54.31113773 47.61594319 O 37.59089823 54.29452364 50.27127983 Cl 43.22657703 56.83547007 52.69084324 C 39.80410964 55.08330413 50.28273859 C 41.91562312 56.16445455 51.76991011 C 39.80622280 55.01130375 51.68642766 C 40.85448350 55.54385834 52.42985697 C 40.88102116 55.72176873 49.64390035 H 40.89221549 55.82160893 48.55966781 C 41.93257066 56.25894799 50.37635963 H 42.75921207 56.75844333 49.87502138 H 40.85358385 55.47815279 53.51617662 NAME = C17H12Br2N2O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H12Br2N2O2/c18-13-5-1-11(2-6-13)10-20-21-16(22)9-15(17(21)23)12-3-7-14(19)8-4-12/h1-8,10,15H,9H2/b20-10+/t15-/m1/s1 # SMILES : Brc1ccc(cc1)/C=N/N1C(=O)C[C@@H](C1=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: HUSBIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 29.33270313 30.42841626 34.46212054 O 30.37008338 27.32780978 40.65915529 C 30.02657441 29.75744848 43.86132140 H 30.62874309 30.66410030 43.96544014 C 28.93067611 30.35444027 45.98698274 H 29.56566776 31.24073170 46.02664508 N 31.05682620 29.19682520 41.87662239 N 30.14509914 28.94334088 42.86332193 C 27.30803973 28.08347120 45.88124221 H 26.66970254 27.20244320 45.85147489 C 30.18934829 29.93590865 36.09086949 C 28.01413062 30.12249107 47.00975271 H 27.92520914 30.81422423 47.84494852 C 29.05076220 29.46554885 44.90632334 C 30.68607154 30.39073936 38.39833564 H 30.56235920 31.03518268 39.27024273 C 28.22579052 28.32579557 44.86828991 H 28.31763257 27.63593173 44.03022231 C 27.20983850 28.98578393 46.94591328 C 31.07607648 28.29781438 40.77119431 C 30.05258310 30.75411116 37.21163902 H 29.45585335 31.66265447 37.16014382 O 32.25636564 31.06675756 42.61249853 C 32.12658401 28.80756387 39.77457388 H 32.79327455 27.96155029 39.56269373 C 32.06244211 30.18540911 41.79656874 C 31.45704254 29.22317058 38.47895713 C 31.56804833 28.41718145 37.34194042 H 32.15184960 27.49732595 37.38813675 C 32.85670511 29.92758219 40.53071101 H 32.94440672 30.86069754 39.96111202 H 33.87462614 29.63573977 40.82403756 C 30.94210250 28.76535595 36.14489801 H 31.04014868 28.13186545 35.26551507 NAME = C13H17INO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H17INO2/c1-13(2)8-11(10-6-4-3-5-7-10)12(9-14)15(16)17-13/h3-7,11,15H,8-9H2,1-2H3/t11-/m0/s1 # SMILES : IC[C]1[N+]([O-])OC(C[C@H]1c1ccccc1)(C)C # Smarts: Unknown # Reference code: HUSRIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.62126463 44.32219376 45.72217420 H 47.66153761 43.97694562 45.76617614 H 46.03484561 43.59289382 45.14974796 H 46.22220382 44.36242347 46.74426166 H 44.49098436 45.41855447 44.41989492 I 45.56178494 50.00840377 42.45100868 O 47.17505630 46.42100181 41.72828131 N 47.25698482 46.66451995 42.93034137 C 47.56044888 48.99561763 42.63314242 H 47.80547206 48.74927816 41.60083876 H 48.18430511 49.79452011 43.03567200 C 47.48883154 47.83575714 43.51557402 C 47.53069556 48.02691701 45.01207216 H 46.64027960 48.63160752 45.26529004 C 47.45112106 46.70295703 45.78270669 H 48.45110068 46.25302878 45.85599335 H 47.10748660 46.89600120 46.80817535 C 46.53536533 45.70325670 45.07946581 C 45.08181018 46.16979280 44.95768345 H 44.98930195 47.12096467 44.41812162 H 44.64540185 46.30508933 45.95654547 C 48.57796355 49.99876615 46.20876021 H 47.57136436 50.32198668 46.47984554 C 48.74177146 48.84476725 45.43663790 C 50.03819989 48.45095098 45.07690363 H 50.17998931 47.56166016 44.45976786 C 51.14450641 49.19224092 45.48747457 H 52.14629039 48.87568290 45.19691804 C 50.97101331 50.34022917 46.26510497 H 51.83608950 50.92103917 46.58423949 C 49.68477026 50.74233689 46.62418179 H 49.53948017 51.64070334 47.22408588 NAME = C12H12N2O4(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H12N2O4/c1-8(15)13-7-3-4-9-11(18-2)6-5-10(12(9)13)14(16)17/h3-6H,7H2,1-2H3 # SMILES : COc1ccc(c2c1C=CCN2C(=O)C)N(=O)=O # Smarts: Unknown # Reference code: HUTKIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.01703607 19.44950097 25.68298767 O 18.33267765 19.72956773 27.82719814 N 18.68398722 19.82560734 26.65085416 C 21.00611637 20.06985694 27.33719638 H 20.70099710 19.56362071 28.25012904 C 19.86420071 21.38508793 22.85889178 C 21.19269436 22.07199100 22.69749856 H 19.10504447 21.83665971 22.21649905 H 19.93244640 20.31897048 22.56883186 H 21.42861323 22.56156018 21.75289144 H 17.80302294 23.43684957 22.93066361 H 16.98966612 21.85303411 22.97642828 O 18.11662851 22.46041720 25.85077763 O 23.97796831 21.34309191 25.57864660 N 19.42092317 21.47876025 24.25127951 C 22.06251276 22.05011944 23.72155443 C 22.70197341 21.01195746 25.91150661 C 22.33984958 20.38884674 27.11004076 C 20.03067156 20.35986855 26.38887680 C 20.36669586 21.03524015 25.20199103 C 21.71868210 21.35357814 24.95246508 C 25.01223102 21.08057992 26.52637119 C 18.31109682 22.21978672 24.66787877 C 17.34923456 22.68711614 23.59370790 H 23.04226219 22.51727234 23.64759879 H 23.08390050 20.12989726 27.85847474 H 24.83949249 21.62136507 27.46922134 H 25.10535369 20.00286454 26.72980408 H 25.93447769 21.44293027 26.06272203 NAME = C14H14N4O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H14N4O/c15-9-11-13(16)10-3-1-2-4-12(10)17-14(11)18-5-7-19-8-6-18/h1-4H,5-8H2,(H2,16,17) # SMILES : N#Cc1c(nc2c(c1N)cccc2)N1CCOCC1 # Smarts: Unknown # Reference code: HUVBAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.19761138 12.30866575 27.21151863 H 12.50445242 13.51248141 26.10788191 C 11.03558285 12.22060580 27.04782789 H 10.20664245 12.89946292 26.76828506 H 11.08589774 11.40634886 26.31368309 O 10.75477729 11.60743542 28.30536640 C 10.69924878 12.59182666 29.33605330 H 9.85885323 13.28878248 29.15552882 H 10.51473094 12.04984595 30.27205283 C 11.99957889 13.38005102 29.42703428 H 12.82524802 12.69464260 29.70012863 N 13.93852891 15.17680358 27.01267026 C 13.07081389 15.13303557 28.01033182 C 12.86956400 16.25518031 28.89721453 C 13.69728663 17.38727995 28.78147731 N 12.29388483 13.99661507 28.13048867 H 11.91347045 14.13549045 30.21239571 C 11.78360423 16.35179405 29.79749560 N 10.90485680 16.53070706 30.54908848 N 13.54329395 18.44467588 29.62319182 H 12.73752441 18.46146567 30.23945571 C 14.69070163 17.40253270 27.74679814 C 15.59671868 18.46903815 27.55004617 H 15.61988473 19.31087827 28.24377950 C 16.48628242 18.45778715 26.49265385 H 17.18281746 19.28382774 26.35594773 C 16.49344435 17.36918423 25.59618215 H 17.19358914 17.36375492 24.76061599 C 15.63083721 16.30696715 25.77553292 H 15.63399351 15.44961088 25.10361135 C 14.71587511 16.28298353 26.85792517 H 13.93492240 19.34060689 29.36996318 NAME = C18H13BrF3NO:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H13BrF3NO/c19-12-7-5-11(6-8-12)14(9-17(24)18(20,21)22)15-10-23-16-4-2-1-3-13(15)16/h1-8,10,14,23H,9H2/t14-/m0/s1 # SMILES : Brc1ccc(cc1)[C@@H](c1c[nH]c2c1cccc2)CC(=O)C(F)(F)F # Smarts: Unknown # Reference code: HUXJAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 31.94694579 29.43803193 31.00708780 F 29.99648501 30.30667526 30.52909573 O 32.65156591 31.97876262 31.46650517 C 30.52485375 32.62017888 32.42335005 C 31.51521382 31.69175565 31.76180564 C 30.98612836 30.24860439 31.46242280 H 30.63290167 32.47110072 33.51129564 H 29.49482044 32.31258042 32.19800520 Br 30.09468351 35.50054765 26.04826521 N 28.27584638 36.38449686 33.64944309 C 28.80703390 35.73095475 32.55600561 C 29.90479869 34.99323961 32.94235143 C 30.06643170 35.21140718 34.35677731 C 30.76711658 34.10761801 32.08000989 C 30.59629811 34.40372876 30.59931611 C 29.56132095 33.84964409 29.83589774 C 29.40396473 34.16990597 28.48619210 C 30.29693320 35.05778954 27.89207138 C 31.34052495 35.62218138 28.62370452 C 31.47919254 35.28856998 29.96973729 H 27.48036540 37.00705979 33.62322760 H 28.36639395 35.85101541 31.57261954 H 31.82052568 34.31690549 32.32443093 H 28.85458608 33.15267045 30.28631799 H 28.59728157 33.72790292 27.90454236 H 32.03963508 36.30710487 28.14777711 H 32.29812400 35.72449072 30.54345300 C 30.99410992 34.76606362 35.31541406 C 30.85867269 35.18890436 36.63248125 C 29.81421584 36.05304575 37.01732508 C 28.88482403 36.51747217 36.09218254 C 29.02361934 36.09019240 34.76937097 H 31.81744089 34.10792557 35.03440834 H 31.57309633 34.85126356 37.38270456 H 29.73539634 36.36660150 38.05777074 H 28.08110734 37.19109345 36.39047300 NAME = C15H16O7:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H16O7/c1-18-10-4-7-9(5-11(10)19-2)21-6-8-12(14(16)20-3)15(17)22-13(7)8/h4-5,8,12-13H,6H2,1-3H3/t8-,12+,13-/m0/s1 # SMILES : COC(=O)[C@@H]1C(=O)O[C@@H]2[C@H]1COc1c2cc(c(c1)OC)OC # Smarts: Unknown # Reference code: HUXKOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 63.27284608 46.74622827 59.13199556 H 62.56761307 45.48073213 60.18651573 H 61.82155211 45.83131251 58.59517182 O 65.13574218 42.82575682 57.76303280 H 66.51172085 44.37442734 47.80795507 C 65.96477195 41.75793015 57.32152916 H 65.49472600 41.19237017 56.50022563 H 66.08904445 41.10083867 58.18785117 H 66.95240594 42.12063939 56.99333611 H 65.90252395 43.03387045 55.15008135 H 66.55097235 45.98588620 47.00562561 H 64.97923602 45.22273373 47.44735544 O 63.61040839 44.74090860 58.62731974 O 63.73334735 46.99317697 54.39915530 O 66.12894382 46.06283033 48.98791599 O 66.80141631 44.99806054 53.08354499 O 68.23756965 45.92697549 51.61301143 O 64.92414928 44.40865537 49.97502520 C 64.00850552 44.85270174 57.33287848 C 63.66586110 45.90001225 56.48547426 H 63.04140906 46.72412543 56.82079294 C 64.13584667 45.92380521 55.16472492 C 64.56787399 47.24176991 53.26724877 H 65.55088979 47.60516080 53.62015764 H 64.07809158 48.04938437 52.70945787 C 64.74274651 45.99925589 52.39539893 H 63.77828474 45.69374693 51.97054445 C 65.80218124 46.23382107 51.31849713 H 65.95585885 47.28857648 51.05716304 C 65.54688709 45.44958182 50.03913854 C 66.02998281 45.35652734 47.73137946 C 64.84182993 43.80151922 56.85497987 C 65.27742548 43.83565075 55.53897963 C 64.93568684 44.89295056 54.67188681 C 65.33685336 44.85653212 53.23418684 H 65.08811499 43.88385044 52.78579927 C 67.10901003 45.72342619 51.98001424 NAME = C20H19NO2S2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H19NO2S2/c1-15-7-11-17(12-8-15)24-20-6-4-3-5-19(20)21-25(22,23)18-13-9-16(2)10-14-18/h3-14,21H,1-2H3 # SMILES : Cc1ccc(cc1)Sc1ccccc1NS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: XEGMIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 2.08627458 19.02586170 12.45457770 H 2.72646954 19.50733353 11.71442605 C 0.78430005 18.66588601 12.11956821 H 0.42265239 18.86757986 11.10978726 C -0.07274009 18.06774217 13.05482445 C 0.43201244 17.83045864 14.33889109 H -0.20877839 17.36418836 15.08924862 C 1.73905361 18.16913210 14.68760503 C -1.49372614 17.72357226 12.69685937 H -1.91691647 16.99007900 13.39431641 H -1.56521441 17.30917900 11.68238845 H -2.13674965 18.61634138 12.72834816 C 5.22778154 18.36005893 17.90780906 H 5.79179579 17.58689521 18.42794905 C 5.06525412 18.29378874 16.52543003 S 4.27255079 19.22251330 14.06855271 C 2.57476008 18.77454040 13.74439133 H 2.10350120 17.96307950 15.69312545 H 2.93930263 21.12697961 14.88031492 C 3.77035292 20.35526741 16.56252517 C 4.35310634 19.28537114 15.84148902 C 9.41551212 22.87903246 14.92769145 H 9.74393422 23.77580958 14.38236228 H 9.67404453 22.01167843 14.30432585 H 9.99828109 22.81761771 15.85427590 C 7.93787732 22.92792943 15.20567678 C 7.01266365 22.89977492 14.14881159 H 7.37331402 22.83878218 13.12093665 C 5.64444422 22.94683804 14.38781359 H 4.93335149 22.92427894 13.56342587 S 3.43262412 22.98857650 16.02084151 O 3.21115513 23.38090862 17.39487751 O 2.72591089 23.61261408 14.92407300 N 3.03399213 21.34342018 15.87766832 C 5.18446570 23.03036537 15.70574435 C 6.07983521 23.06030491 16.77448251 H 5.70224985 23.12836294 17.79265383 C 7.44915679 23.01051938 16.51497169 H 8.15110128 23.03532845 17.34947070 C 3.91537114 20.39690062 17.95594195 H 3.44916521 21.21068818 18.50751567 C 4.64880377 19.41463603 18.61619500 H 4.75447594 19.46829927 19.69961299 NAME = C17H11NO2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C17H11NO2/c19-18(20)12-7-8-14-13-5-1-2-6-15(13)17(16(14)11-12)9-3-4-10-17/h1-11H # SMILES : O=N(=O)c1ccc2c(c1)[C@@]1(C=CC=C1)c1c2cccc1 # Smarts: Unknown # Reference code: IBUQAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.38836340 20.90921979 22.07550570 N 26.10879080 21.56726075 21.31952513 C 26.24002996 23.21561685 19.48026611 C 25.44655056 22.45995634 20.34828265 C 24.05060160 22.51566581 20.33286956 C 20.20357373 22.17400327 19.74645448 C 21.19209155 22.35006680 18.84604757 H 27.32152646 23.12507288 19.54510090 H 23.47336247 21.90915516 21.02762752 H 21.44074048 21.72096261 17.99582041 H 19.48793480 21.35458289 19.75727193 C 21.96731487 23.61008477 19.18401655 C 22.00488519 24.62891460 18.04672583 C 20.93768635 25.23985466 17.40092762 C 21.20844286 26.15125565 16.37576399 C 22.52758484 26.44379084 16.00594162 C 23.60032465 25.83122305 16.65338665 C 23.33435079 24.91900554 17.67913340 C 24.23299091 24.13530635 18.52255591 C 25.63007326 24.06111601 18.55888334 C 23.45651045 23.36080553 19.41135425 C 21.24661645 24.10872594 20.42295027 C 20.23750614 23.26711568 20.72666522 H 19.91129466 25.01175717 17.68928241 H 20.38381066 26.64042633 15.85763954 H 22.71583410 27.15726570 15.20411574 H 24.62506696 26.06247348 16.36163975 H 26.24078713 24.65386490 17.87839057 H 19.55057754 23.36943929 21.56414023 H 21.54301641 25.01280155 20.94762372 NAME = C12H14N8:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H14N8/c1-7-5-9(3)19(17-7)11-13-15-12(16-14-11)20-10(4)6-8(2)18-20/h5-6H,1-4H3 # SMILES : Cc1cc(nn1c1nnc(nn1)n1nc(cc1C)C)C # Smarts: Unknown # Reference code: ICEDUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.95804218 30.43452162 47.34953909 C 18.61098351 31.73076296 47.69191669 C 18.83509535 32.29633605 48.97927152 H 17.94365725 30.29762494 46.26289686 H 16.92465782 30.40018596 47.72217866 H 18.57978513 31.86965801 49.94316792 H 18.49617190 29.58969710 47.80205098 C 21.44176636 36.65893996 42.05347411 C 20.94999316 37.77967863 42.90270378 C 20.74992735 39.09852641 42.56556377 H 22.32431267 36.17112808 42.48656797 H 20.68453149 35.87552961 41.92589729 H 20.91719246 39.53475357 41.58675851 H 21.70808408 37.05779797 41.06779466 N 19.58044205 33.61593229 47.39217050 N 20.38187842 35.82104559 47.21749874 N 20.65704906 36.84429608 46.43672748 N 20.50864911 34.34892501 45.36599377 N 20.75280156 35.37613196 44.58016960 N 20.61761609 37.70199246 44.25321442 N 20.21672308 38.91168700 44.76402505 C 19.45273586 33.50876869 48.77502616 C 19.92603022 34.50153485 49.77977421 C 20.12897246 34.63842269 46.62733526 C 20.62969791 36.60734726 45.10925325 C 20.29281342 39.75573367 43.74306187 C 19.91475536 41.18757214 43.91806966 H 20.99094204 34.73632266 49.65604843 H 19.77145207 34.08578560 50.78217655 H 20.75995668 41.85037994 43.68479671 H 19.60355298 41.36939686 44.95239302 H 19.08861893 41.46450828 43.24820326 H 19.38664986 35.45375639 49.70399337 NAME = C11H15NO5PS:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H15NO5PS/c1-8-7-9(2)16-18(19,15-8)17-11-5-3-10(4-6-11)12(13)14/h3-6,8-9,18H,7H2,1-2H3/t8-,9+ # SMILES : C[C@@H]1C[C@H](C)O[P@](O1)([S])Oc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: ICERUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.66194969 49.80686845 51.90450754 H 38.96315695 50.51220768 52.38664775 C 39.03182334 49.22249227 50.65644017 H 38.08919360 48.71968797 50.90327745 H 38.81935420 50.01899004 49.93116437 H 39.70524979 48.49354951 50.18627365 S 39.37755981 49.82413167 55.59151405 O 44.04999047 43.67119135 50.77968551 O 45.77630354 44.67808855 51.66606824 C 43.65759030 45.32068242 52.36621771 C 42.28034377 45.13904071 52.24782031 H 41.89767600 44.39036578 51.55839613 H 40.34828154 45.81473841 52.95261667 N 44.56312755 44.49347443 51.54238555 P 40.51152573 49.04348852 54.26599597 O 41.84787140 49.85062437 53.85651220 O 41.12205165 47.61145190 54.70309816 C 41.00502781 50.49341355 51.65394656 H 41.67897585 49.79602059 51.13133726 H 40.84211681 51.35620602 50.99104902 C 41.67809366 50.98113626 52.93731068 H 41.03045247 51.71624861 53.44570515 C 43.05803967 51.56789163 52.71891035 H 43.72124386 50.83386489 52.24215497 H 42.99511748 52.45269547 52.07182143 H 43.50085098 51.87031729 53.67534941 C 41.97279431 46.87116883 53.88675310 C 43.35328141 47.04299654 54.00824293 H 43.74087460 47.78899102 54.69864274 C 44.20595579 46.25970394 53.23878006 H 45.28653144 46.36259783 53.30228051 C 41.42874863 45.92301445 53.01780441 NAME = C13H10BrNO2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H10BrNO2/c14-10-5-1-2-6-11(10)15-8-9-4-3-7-12(16)13(9)17/h1-8,16-17H/b15-8+ # SMILES : Oc1c(cccc1O)/C=N/c1ccccc1Br # Smarts: Unknown # Reference code: XEYSOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.78683353 53.15267262 39.17283404 C 28.40595671 54.10080637 38.22888337 C 27.82756933 53.69561115 37.02479324 H 27.53228395 54.43096323 36.27738332 C 27.63922163 52.33720443 36.76682781 H 27.19196606 52.00641074 35.83133845 C 28.02757563 51.39243962 37.71233285 Br 27.74655705 49.54788730 37.34002865 N 29.00471525 50.80167528 39.85485224 H 29.73060140 49.33199088 39.79182849 H 28.57599307 55.15847431 38.42775139 C 29.39809809 50.01220518 42.07497786 C 30.01091457 48.82696177 41.60070205 C 29.28366120 50.21918609 43.46890420 H 28.80848332 51.13197135 43.82947423 C 28.89922481 50.98218193 41.13781070 H 28.40595402 51.87827349 41.54830768 H 29.27728724 53.46583110 40.09462100 O 30.15134158 48.54403606 40.29245141 O 31.08678252 46.73782136 42.04717258 H 31.05423554 46.79056814 41.07283068 C 30.50127522 47.87411298 42.51754868 C 30.38139943 48.10259195 43.88303374 H 30.76698401 47.35270276 44.57304526 C 29.77177898 49.27608310 44.35739111 H 29.68537054 49.43689047 45.43077219 NAME = C18H12N2O5:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H12N2O5/c1-23-17(21)12-5-13(18(22)24-2)7-16(6-12)25-15-4-3-11(9-19)14(8-15)10-20/h3-8H,1-2H3 # SMILES : COC(=O)c1cc(Oc2ccc(c(c2)C#N)C#N)cc(c1)C(=O)OC # Smarts: Unknown # Reference code: IDIYIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.27288789 26.41915932 35.36443337 H 22.26181536 27.51217342 36.79630823 H 22.31782652 25.74270853 37.03387774 C 29.54034523 28.09023345 31.51463597 H 29.94700664 27.83237907 30.53862261 C 29.40366044 27.11772188 32.49104912 H 29.69844764 26.08679260 32.30297154 C 28.87739156 27.45476992 33.74698880 C 28.49193600 28.76883141 34.02225257 C 28.18790912 26.67681703 35.88887459 C 29.00383504 26.87477946 36.99689158 H 30.08484032 26.89628834 36.87985846 C 28.41063059 27.03841758 38.25619691 C 27.01978986 27.00393077 38.38225159 H 26.56130605 27.13108865 39.36123396 C 26.21414433 26.80487046 37.25774288 C 26.80115057 26.63613185 35.99715501 H 26.18744991 26.47333499 35.11391264 C 29.22218949 27.25335998 39.49362341 C 24.73160549 26.77658482 37.45197245 C 31.40022384 27.49094235 40.37171243 H 32.42155019 27.48845468 39.98217737 H 31.26167254 26.68514192 41.10271466 H 31.16964576 28.45078180 40.84953270 O 28.78914475 26.43392519 34.65039408 O 28.75344947 27.38783596 40.60592719 O 30.55178599 27.28225130 39.22354062 O 24.17879884 26.89980236 38.52625876 O 24.07498824 26.59882319 36.27782964 C 29.30261447 30.40407406 30.74318649 C 29.15694400 29.42029870 31.76191452 C 28.62950853 29.75113107 33.03257903 C 28.22872901 31.08818460 33.33067446 N 29.43296288 31.18815838 29.89140681 N 27.89325473 32.17029928 33.59914525 H 28.08736275 29.04402876 34.99309157 NAME = C16H16S2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H16S2/c1-13(15-10-6-3-7-11-15)18-16(17)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3/t13-/m0/s1 # SMILES : S=C(S[C@H](c1ccccc1)C)Cc1ccccc1 # Smarts: Unknown # Reference code: IDOHAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 37.55788437 51.34629229 45.27709069 S 36.74827770 48.49068791 44.66736467 H 38.59456775 49.42992744 46.13470402 C 34.09639419 50.61125939 45.36527134 C 36.47275204 50.11012803 44.70827481 C 35.14787575 50.73479064 44.27827707 H 35.29962142 51.79616381 44.03009209 C 33.25520354 49.49317633 45.41806267 H 33.35223785 48.71375900 44.66209835 C 33.97343005 51.59926900 46.34981020 H 34.62815814 52.47160641 46.32284840 C 32.30664966 49.36831758 46.43324417 H 31.65609712 48.49403653 46.45992300 C 33.02536354 51.47538342 47.36561195 H 32.93896813 52.25482348 48.12278952 C 32.18922385 50.35845240 47.41031479 H 31.44676270 50.26133894 48.20232298 C 39.02199200 50.42160267 45.90858438 C 39.46883456 51.08713855 47.19017179 C 38.82509433 50.75190855 48.39128924 H 38.01800999 50.01751119 48.37523954 C 39.20216101 51.34444112 49.59392562 H 38.69365649 51.06647143 50.51711076 C 40.49936696 52.03505497 47.22470253 H 41.01708031 52.31232469 46.30686871 C 40.87771706 52.63123399 48.42921390 H 41.68266493 53.36627618 48.43759924 C 40.07366293 50.26416608 44.81360100 H 39.65875878 49.68382136 43.98064921 H 40.94461884 49.72278234 45.20933240 H 40.41759395 51.22851281 44.41891337 C 40.23161275 52.28871083 49.61684788 H 40.52968963 52.75272477 50.55683845 NAME = C10H9N3O2S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H9N3O2S/c14-16(15,9-5-2-1-3-6-9)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13) # SMILES : O=S(=O)(c1ccccc1)Nc1ncccn1 # Smarts: Unknown # Reference code: XIFKAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.57805564 23.22477207 31.07858354 H 16.23566016 24.38189852 29.82050764 N 18.14587675 25.15906789 29.78243362 C 17.25218738 24.26133323 30.20306457 H 19.24302131 22.40940151 32.20757074 C 18.90114930 23.17964167 31.51161053 H 22.14947887 29.04671419 33.89193294 H 22.45790079 24.33234559 32.31556893 H 19.93471807 26.67004417 29.20275252 H 21.89521081 28.51148361 31.46606994 H 22.56975095 27.21848338 35.52519760 H 22.73668666 24.86269240 34.74761634 S 21.97367964 26.02179600 30.04595077 O 22.56087359 24.73188169 29.78469767 O 22.33078056 27.19391532 29.27401623 N 20.30162312 25.94252759 29.81036970 C 22.15355495 26.39243567 31.77796497 N 19.82476874 24.06169090 31.11708255 C 22.06298174 27.72233305 32.19715363 C 22.21225169 28.01354103 33.55171446 C 19.39476971 24.99984077 30.26142533 C 22.45061594 26.98512355 34.46724769 C 22.39437588 25.35475220 32.67999223 C 22.54407175 25.66161437 34.03215099 NAME = C15H13ClN2OS:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H13ClN2OS/c1-10-2-4-11(5-3-10)14(19)18-15(20)17-13-8-6-12(16)7-9-13/h2-9H,1H3,(H2,17,18,19,20) # SMILES : S=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: IDUDAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 41.89455906 36.81290949 38.49746621 N 44.51908491 36.46794172 37.77722277 H 45.22965732 36.90011430 37.15547586 C 44.94239597 35.34648190 38.50400100 C 44.14529908 34.60699505 39.39062491 H 43.11076958 34.89686771 39.55283913 C 44.68334900 33.50705579 40.05598808 H 44.06389930 32.93401914 40.74352701 C 46.01016163 33.13778408 39.84448886 C 46.81561910 33.86430199 38.96500218 H 47.85136012 33.57250904 38.80306485 C 46.28048248 34.96025331 38.30204083 H 46.90628497 35.53121477 37.61462905 C 43.33645064 37.11840524 37.71759922 O 45.51666230 38.19643886 36.04001949 N 43.36438245 38.22762594 36.84545550 H 42.45439164 38.67451649 36.78898130 C 44.40043647 38.73534651 36.08799502 C 44.09067123 39.97029932 35.31478438 C 43.03054388 40.83584418 35.61958272 H 42.38158569 40.65471906 36.47775835 C 42.81364584 41.98022060 34.85617867 H 41.99244326 42.64867217 35.11733483 C 43.63782144 42.29335360 33.76744324 C 44.70339860 41.42622635 33.47637312 H 45.36444680 41.65251698 32.63833398 C 44.93252727 40.28825591 34.23817828 H 45.76570073 39.62323673 34.01584757 C 43.38904163 43.51554457 32.92791484 H 42.65322794 44.18262369 33.39222012 H 43.00673515 43.23583134 31.93487314 H 44.31470597 44.08444932 32.76633716 NAME = C10H15F3O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H15F3O6/c1-8(2)18-4-5(19-8)6(14)9(16,7(15)17-3)10(11,12)13/h5-6,14,16H,4H2,1-3H3/t5-,6-,9-/m0/s1 # SMILES : COC(=O)[C@](C(F)(F)F)([C@H]([C@@H]1COC(O1)(C)C)O)O # Smarts: Unknown # Reference code: IFEFII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.01469048 19.35894252 15.38759600 C 18.20428991 20.43549552 18.61223635 C 17.25899372 20.52801386 17.40097824 C 16.97323503 19.13673562 16.79498345 C 17.95696769 20.40696223 15.16930647 C 17.54160225 21.17790512 13.92890708 C 19.38999579 19.86917259 15.08453370 H 19.14332247 19.95466035 18.30554803 H 16.32738072 21.02735528 17.71545453 H 17.72859489 18.39833904 17.11578260 H 15.98127379 18.74845175 17.04729093 H 17.58361771 20.52789343 13.04659275 H 16.51846149 21.54834613 14.05454436 H 20.10270397 20.69938068 15.00658379 H 19.50036882 19.22585962 14.20257005 H 19.65110456 19.28301130 15.97403920 F 19.09521860 21.18449563 21.49786420 O 17.61018094 19.59174643 19.58959163 C 19.60609928 21.70564669 20.36745501 H 16.91947858 20.11771776 20.03241335 O 18.37284177 23.86042659 17.97555046 O 20.16656064 22.51229911 17.61502160 C 19.01453290 22.84986456 18.19062461 C 18.52835877 21.82500937 19.23975030 H 17.20689871 23.20197129 19.37058246 H 19.86613572 23.41654041 15.75940049 H 18.21336024 22.02990155 13.76722494 O 17.35549671 22.34360106 19.82788642 F 20.65488662 20.93440739 19.99246664 C 20.61106201 23.39997074 16.56419978 H 20.75460575 24.41383025 16.95503499 H 21.55757256 22.98088177 16.21434670 F 20.09685450 22.93694882 20.68071025 NAME = C10H10N2O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H10N2O2/c1-5-3-7-8(4-6(5)2)12-10(14)9(13)11-7/h3-4H,1-2H3,(H,11,13)(H,12,14) # SMILES : Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1C # Smarts: Unknown # Reference code: OCUSOU01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.66054772 17.41754332 26.67833707 H 19.89808595 17.33038648 21.47017824 C 18.34680733 16.76006209 23.54103309 H 18.37334666 15.95242742 22.80698515 C 17.57416956 16.61592673 24.69362158 C 16.78614333 15.35310805 24.91473916 H 16.92484152 14.64952016 24.08560660 H 17.08792983 14.84225073 25.84132466 H 17.04095405 16.70262193 27.51315976 O 21.23235048 21.36200373 22.70248260 O 21.29114358 19.24715837 20.80653008 N 19.86924231 18.08108891 22.15750993 N 19.81418793 20.10156769 23.97011863 C 19.09205172 17.91706781 23.29928314 C 20.60545260 20.32876830 22.85753848 C 20.63698324 19.18587199 21.83265806 H 19.80175324 20.86629206 24.64231181 C 19.06402757 18.96089047 24.23621120 C 17.54662166 17.66904957 25.63975222 C 18.29226873 18.82197961 25.39276706 H 18.27612474 19.63847637 26.11724897 C 16.72910503 17.56027062 26.89849990 H 16.82536937 18.46328606 27.51252299 NAME = C16H20N2O:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H20N2O/c1-13(16(19)15-8-4-3-5-9-15)18(2)12-14-7-6-10-17-11-14/h3-11,13,16,19H,12H2,1-2H3/t13-,16-/m1/s1 # SMILES : CN([C@@H]([C@H](c1ccccc1)O)C)Cc1cccnc1 # Smarts: Unknown # Reference code: IFOQIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.92658618 21.55788485 13.37557021 H 9.71689264 21.79807200 15.12558927 H 9.48024760 20.19243837 14.41875384 C 14.93657659 17.94685602 15.67086299 H 15.20071618 16.97449304 15.25477299 C 13.62199981 18.40340963 15.57983059 H 12.86293618 17.79014294 15.09363146 H 15.49779916 17.87866618 10.80078210 O 10.87107200 19.13322503 16.16904890 H 11.09524364 18.68168210 16.99741921 N 12.51126652 21.86799493 14.30790777 N 13.85522138 19.12649235 10.65995301 C 13.26368346 19.65289631 16.10166507 C 14.24787636 20.43224068 16.71987657 H 13.97825101 21.40710809 17.12894400 C 15.56561585 19.98206869 16.80591925 H 16.32130514 20.60208162 17.28882317 C 15.91388542 18.73585040 16.28003313 H 16.94160675 18.37925764 16.35061875 C 11.84586223 20.16804991 15.97024148 H 11.69350503 20.96416126 16.72424182 C 11.57238126 20.76229283 14.56490453 H 11.84009926 19.96778523 13.85143845 C 12.17185413 23.14122908 14.92571241 H 11.30886804 23.66162495 14.46040923 H 13.03969439 23.81223539 14.86129632 H 11.94168093 23.00193408 15.98954368 C 12.86171142 22.02349074 12.89815694 H 13.48639668 22.92811152 12.82403023 H 11.97993535 22.21213573 12.24612045 C 13.63744442 20.84941340 12.35300428 C 13.21053913 20.16516059 11.20993839 H 12.28610476 20.47390163 10.71102961 C 14.98408712 18.72713388 11.26009968 C 15.49872616 19.32971737 12.41033863 H 16.41291500 18.95346741 12.86849234 C 14.81401819 20.40524337 12.96531285 H 15.16731721 20.88526355 13.87789078 NAME = C15H9Br2NO3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H9Br2NO3/c16-11-6-10-7-13(18(19)20)15(9-4-2-1-3-5-9)21-14(10)12(17)8-11/h1-8,15H/t15-/m0/s1 # SMILES : Brc1cc(Br)c2c(c1)C=C([C@@H](O2)c1ccccc1)N(=O)=O # Smarts: Unknown # Reference code: IFUKUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.52744791 24.04799629 19.26773820 Br 23.42665177 24.04488832 22.22173962 O 26.09160241 25.39671820 22.74165629 C 24.70877454 24.64520376 20.96446809 C 27.68882808 23.47732798 24.74342176 C 28.09457991 22.17336954 25.01673517 H 27.85548135 21.72037572 25.97857704 C 28.81282360 21.45159043 24.06055439 H 29.13438271 20.43240013 24.27396650 C 29.12577141 22.04104854 22.83529095 H 29.69227420 21.48410035 22.08935763 C 28.72128369 23.34819554 22.56337078 Br 25.04163055 24.76028127 16.81744713 C 25.39839403 24.96111848 18.67530838 C 26.58114371 25.55565720 19.09052398 H 27.30744440 25.91963077 18.36594360 N 29.47935850 26.95079436 22.82167418 O 29.67155245 26.82734685 24.03938372 O 30.20421803 27.58682779 22.05106599 C 25.90375410 25.22049793 21.41629507 C 26.84109405 25.69024372 20.46397260 C 28.01817151 26.35102501 20.96858451 H 28.67091057 26.91620908 20.30400108 C 28.30506147 26.27628705 22.28228627 C 27.47491616 25.46997706 23.23774374 H 27.37353632 26.00886383 24.18616090 C 27.99467577 24.07386377 23.51405977 H 27.12838652 24.04332804 25.48872895 H 28.98236816 23.80460930 21.60888450 NAME = C16H13FOS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H13FOS/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3/b11-4+ # SMILES : CSc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)F # Smarts: Unknown # Reference code: IFUWIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.19675800 54.19826492 60.45127981 C 50.26360491 55.30152756 60.78022953 C 48.98297313 55.26069414 60.35235729 C 47.92514882 56.23146211 60.58483628 C 46.65581842 55.99240618 60.02163640 C 45.59706690 56.87781632 60.20152982 C 52.62083655 54.30639440 60.89020853 C 53.44373108 53.17372209 60.73784980 C 54.77515821 53.19744095 61.11029334 H 50.62487528 56.13311934 61.38370124 H 48.70927308 54.38466348 59.75596255 H 46.50361898 55.08928041 59.42985922 H 44.61600680 56.69434275 59.76686252 H 52.99854281 52.27364170 60.31546825 H 55.39220679 52.30610698 60.98984058 S 57.04536984 54.27499434 62.07864243 C 57.43481173 55.92061790 62.71431548 C 55.34624177 54.37079454 61.64625269 C 54.54002210 55.50923222 61.79425924 C 53.19770268 55.46835128 61.42392987 H 58.49466003 55.87873832 62.98992414 H 57.29883459 56.69318975 61.94782412 H 56.84585681 56.15894294 63.60829219 H 54.94876606 56.43411347 62.19599615 H 52.60863046 56.37624562 61.54472768 F 44.79739656 58.89350914 61.14553752 C 45.81641970 58.02118050 60.95985305 C 47.05306295 58.30112463 61.53826816 C 48.09719912 57.40581755 61.34709320 H 49.06357217 57.62343538 61.80066879 H 47.17903644 59.20885799 62.12610770 NAME = C13H18N2O5:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H18N2O5/c1-5-20-13(16)15-14-8-9-6-10(17-2)12(19-4)11(7-9)18-3/h6-8H,5H2,1-4H3,(H,15,16)/b14-8+ # SMILES : CCOC(=O)N/N=C/c1cc(OC)c(c(c1)OC)OC # Smarts: Unknown # Reference code: IFUYAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.52177391 47.89593787 52.84581654 C 17.73859370 48.16151456 49.37579581 C 15.93454536 47.84489085 47.87060388 H 15.21041781 48.01114917 48.68076676 H 16.14077043 46.76606141 47.82601806 C 15.43893943 48.38380048 46.54622870 H 14.50537510 47.87683399 46.26846817 O 17.16333729 48.54150984 48.19342708 O 17.31303002 47.32153830 50.13687456 N 19.67349987 48.76045926 50.61816316 C 22.30489701 48.46682906 53.95037116 C 25.31027222 48.29559566 55.02040928 H 24.87219203 47.28615519 55.00303972 H 25.89409176 48.42440343 55.93817493 H 25.96605342 48.43209047 54.14643213 C 21.02305094 46.79991652 55.07149255 H 20.09175111 47.38690951 55.07267880 H 21.10313031 46.24202831 56.00956930 H 21.00626208 46.09536980 54.22537892 O 22.17160085 47.64392863 55.02849042 C 22.77664348 50.24190542 51.83291315 H 22.94251980 50.92295603 51.00035245 C 21.64469817 49.41283389 51.82505374 C 23.67888125 50.18271549 52.90104852 C 20.72888954 49.49733009 50.69607631 H 20.97983389 50.22523880 49.90355777 C 25.07988384 51.86640424 51.95931759 H 25.21629316 51.36231459 50.98872617 H 26.01243148 52.36561605 52.24063682 H 24.27894352 52.61776477 51.87028392 H 15.23768127 49.46114647 46.60592488 H 16.17185272 48.21126055 45.74758874 O 24.81223792 50.93666058 53.00200650 N 18.88917576 48.91406770 49.53302180 H 19.12215249 49.59101328 48.80233310 C 23.44833047 49.29812298 53.97130595 O 24.28859462 49.30243596 55.05284689 NAME = C15H14N2O4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H14N2O4/c1-2-15(18)16-11-3-7-13(8-4-11)21-14-9-5-12(6-10-14)17(19)20/h3-10H,2H2,1H3,(H,16,18) # SMILES : CCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: IGADIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.66762821 35.71297133 35.87269797 O 13.66276677 33.26434932 37.60088789 O 19.90499304 35.01181319 38.82226211 C 13.68529594 34.17653746 36.78466389 C 12.50092630 34.50852728 35.87785536 H 12.66622110 33.96833075 34.93014966 H 12.50549528 35.57996814 35.62320478 C 11.16342641 34.09893555 36.48767417 H 10.34557796 34.27062841 35.77689239 H 11.17270642 33.03743638 36.76012362 H 10.95120620 34.67227333 37.39927728 C 16.06301426 34.93246597 37.15527750 C 17.01277690 35.87448061 36.72352257 C 18.29655157 35.88890463 37.25692771 C 18.63944426 34.95377202 38.23088531 C 17.70967493 34.01815864 38.67471482 H 17.99585983 33.30160835 39.44362499 C 16.42164973 33.99937669 38.14290775 H 15.68809497 33.27589858 38.48418063 C 20.91592336 34.25929617 38.29325326 C 21.85598985 32.70184980 36.71095176 H 21.77080402 32.04677293 35.84701920 C 20.76416552 33.42577520 37.17537686 H 19.80074383 33.34512969 36.67680929 H 16.74099796 36.60730216 35.96155400 H 19.03236644 36.62002961 36.92553269 O 24.06110259 31.32603845 35.87631689 O 25.30720853 32.16933009 37.46384148 N 24.23375604 32.04740966 36.86442385 C 22.15666613 34.36461040 38.94211196 H 22.24382558 35.01874051 39.80796166 C 23.24229096 33.64149389 38.47606683 H 24.21482752 33.70348337 38.95851732 C 23.08365457 32.81407073 37.36113283 NAME = C19H14N4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H14N4/c1-23(18(14-21)12-13-20)19(15-22,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12H,1H3/b18-12+ # SMILES : CN(C(c1ccccc1)(c1ccccc1)C#N)/C(=C/C#N)/C#N # Smarts: Unknown # Reference code: IGIHAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 8.76411802 8.36367240 20.04423450 N 8.70871297 11.04494210 14.54037797 C 6.11196955 10.08120024 18.45027773 C 7.27611494 10.55633741 17.81167970 C 8.53348254 10.16337708 18.18228444 C 8.65953003 9.16559303 19.20681361 H 7.12195722 11.28020704 17.01519824 N 9.74562242 10.67992430 17.72501926 C 10.82662918 9.70593973 17.50293186 C 9.74432798 11.86668382 16.83174018 C 9.16786694 11.45154183 15.52792630 C 8.93010772 13.04173211 17.41460946 C 8.81794160 13.23041987 18.79632234 C 11.19193720 12.36827440 16.61922464 C 11.78407839 12.37628116 15.35483653 C 13.08642440 12.85451927 15.19009560 C 13.80788311 13.31946816 16.28700897 C 13.21822292 13.31039787 17.55401354 C 11.91654784 12.84649129 17.71916980 H 10.76679153 8.92988507 18.27118047 H 11.79721262 10.20063452 17.58038612 H 10.73870455 9.22872353 16.51330682 H 9.23576679 12.49736078 19.48455099 H 8.44894566 13.84407090 15.46717213 H 11.23422267 12.00582391 14.49045391 H 13.53416518 12.85689712 14.19679654 H 14.82432730 13.69023573 16.15864720 C 8.14824625 14.34494243 19.29822505 C 7.58767466 15.28161824 18.42902373 C 7.70039456 15.09640858 17.05120236 C 8.36852417 13.98168866 16.54568115 H 7.05919157 16.14827966 18.82455715 H 7.26379731 15.81883337 16.36239718 H 13.77259117 13.67365347 18.41889821 H 11.46508182 12.85424318 18.70985466 H 8.05600121 14.47339125 20.37620725 NAME = C12H14Cl4N4P3S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C12H14Cl4N4P3S/c13-21(14)18-22(15,16)20-23(19-21,17-11-7-3-1-4-8-11)24-12-9-5-2-6-10-12/h1-10,17,21-23H # SMILES : ClP1(Cl)[N]P(Nc2ccccc2)(Sc2ccccc2)[N]P([N]1)(Cl)Cl # Smarts: Unknown # Reference code: IGUDEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 147, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 28.47611758 37.43559984 30.92596956 P 32.04750744 36.84461120 33.22842056 P 30.28038585 38.48965587 34.58725719 P 29.33220673 36.76841560 32.64150256 N 31.77221350 38.12058047 34.18718031 N 29.05417747 37.84310826 33.79399329 N 30.82003491 36.31533595 32.32164658 H 32.75980634 35.12743163 30.94758546 Cl 29.98976452 38.13112114 36.57378315 Cl 30.09960332 40.50748894 34.51793196 S 32.62998089 35.11380591 34.26772950 N 33.32990868 37.38527130 32.30511386 H 33.69727931 38.26441728 32.66058480 C 34.13959989 35.71311733 35.01945398 C 36.55330381 35.78443526 35.05170584 H 37.51024022 35.49380395 34.61871548 C 35.36933041 35.33631034 34.46615761 H 35.39211102 34.70873299 33.57651615 C 34.21094800 36.63019334 31.50684554 C 35.53561086 37.06679273 31.35940088 H 35.86343118 37.97335214 31.87060607 C 36.43247196 36.33594172 30.58533966 H 37.45842643 36.68828452 30.47948252 C 36.02658056 35.15464030 29.96016366 H 36.73064861 34.57920213 29.36059086 C 34.70630255 34.72525370 30.10408791 H 34.37286935 33.81193271 29.61170136 C 33.79353053 35.45765629 30.86182697 C 34.09254322 36.52807940 36.15695491 H 33.12966819 36.81464899 36.57661349 C 35.28229414 36.97571382 36.73068789 H 35.24701117 37.61458710 37.61290606 C 36.51151456 36.60524508 36.18041741 H 37.43857234 36.95522552 36.63422512 NAME = C12H12N2O2S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H12N2O2S/c1-10-6-5-9-13-12(10)14-17(15,16)11-7-3-2-4-8-11/h2-9H,1H3,(H,13,14) # SMILES : Cc1ccc[nH]/c/1=N\S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: XIFMUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.75303476 35.54803597 29.17285829 C 21.85871938 37.20005991 28.15931913 C 22.90480798 36.52923965 28.73174387 H 21.66889542 39.62287930 23.91791963 H 24.25761394 42.84391426 25.10776098 H 25.21440942 42.93228908 22.80257201 H 24.39407397 41.35900530 21.05828929 H 22.61781854 39.70659218 21.60792773 C 23.91918836 42.15458566 24.33595875 C 22.92998167 41.21380667 24.63538362 C 24.44490662 42.19993967 23.04618482 C 22.45624639 40.33051899 23.66377396 C 23.98249383 41.31672497 22.06662629 C 22.98755132 40.38710463 22.37478206 H 21.28693739 38.95431208 27.15659772 S 22.27844910 41.13947611 26.29809588 O 22.25689926 42.48621615 26.82882665 O 20.99355124 40.40956934 26.22299872 N 23.43968222 40.29523654 27.06131586 N 22.05183120 38.42851677 27.61725322 C 23.26416176 39.08862472 27.58529476 H 25.02357387 36.63247267 29.17965616 C 24.17638907 37.15348896 28.73081045 H 25.66889779 40.04432748 28.67839974 H 26.03184208 39.29563450 27.13430817 H 26.47981625 38.45024886 28.64481431 C 24.38362385 38.39865705 28.17890426 C 25.71752085 39.07416035 28.16409393 NAME = C9H14ClN3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H14ClN3/c10-7-13-9-6-4-2-1-3-5-8(9)11-12-13/h1-7H2 # SMILES : ClCn1nnc2c1CCCCCC2 # Smarts: Unknown # Reference code: LUZKEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 8.72495265 16.81197234 21.10182246 C 10.53187468 16.66656150 20.94597391 H 10.70819474 16.07601613 20.04260761 H 10.88877173 16.15076718 21.84005179 N 11.18890182 17.92652990 20.87915032 N 11.79614459 18.41775875 22.00201502 C 11.28594489 18.81130009 19.83486800 C 12.41044055 21.17575564 19.77283592 H 12.95813337 21.00302510 18.83660570 C 11.23598843 22.15189495 19.52263075 H 11.59789842 22.96948373 18.87902602 C 9.96367199 21.54277415 18.91984542 H 9.21765309 22.34802715 18.83488743 H 9.53153626 20.82801605 19.63795685 C 10.08010813 20.87559074 17.54009232 H 9.05901589 20.61882897 17.21410177 H 10.44971896 21.61236195 16.80823825 C 10.94617885 19.60608847 17.41895895 H 12.01448062 19.85981772 17.39914768 H 10.73770378 19.15356476 16.43827028 C 10.70035553 18.52740784 18.48566239 H 9.61589375 18.35038283 18.59024784 N 12.28258328 19.57933882 21.68802538 C 11.99989225 19.87095389 20.37497710 H 13.12546584 21.64046934 20.46470587 H 10.96238947 22.61455995 20.48289633 NAME = C15H20O4(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3/t7-,8+,9+,11+,12+,13-,14-/m1/s1 # SMILES : C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C # Smarts: Unknown # Reference code: IJEDAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.28831011 32.78708794 22.21685435 C 12.14287657 32.47475541 22.13550979 C 11.92753953 31.62914051 20.88267610 H 8.46546497 33.29793305 22.26686619 H 11.99653584 33.53945242 21.87740567 H 10.91809210 31.78255390 20.48738641 H 12.05447225 30.56114047 21.10830361 H 12.66225735 31.89770601 20.11396586 O 12.37543395 31.52862976 29.36159711 C 10.61837911 31.24170227 26.21416368 C 10.77194237 30.79933166 27.67451327 C 12.04176603 31.45963154 28.19705968 C 12.10239742 31.49660143 25.75768057 C 12.21692879 32.41919043 24.55061368 C 11.27780854 32.12912143 23.35908239 C 9.97989441 32.93290733 23.46338717 C 9.06290409 32.51171486 24.63190621 C 9.71718080 32.44502291 25.99204740 C 9.50098646 33.39455462 26.91273869 H 10.20739469 30.41929613 25.61207295 H 9.90815828 31.00686897 28.31690163 H 12.53411250 30.52318724 25.46935578 H 12.07293202 33.46233929 24.88442317 H 11.03582884 31.05312494 23.32461065 H 10.26152586 33.99500346 23.60954291 H 8.21837642 33.21688927 24.66780529 H 8.64968527 31.52216544 24.37583226 H 9.94919573 33.36677214 27.90584798 H 8.84797022 34.24219052 26.70283729 O 14.59870797 32.32687665 22.02600337 C 13.57338171 32.37149587 22.65788894 O 13.56927108 32.33500463 24.02704945 C 12.83649190 32.01707938 27.00896392 C 14.33249328 31.72082997 27.10631368 H 12.68869563 33.11271265 27.06581651 H 14.88961879 32.22315829 26.30796048 H 14.52072819 30.64128231 27.02114798 H 14.71808515 32.05470502 28.07757227 NAME = C13H16O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H16O4/c1-13(12(15)16)6-2-5-11(14)10(13)8-9-4-3-7-17-9/h3-4,7,10H,2,5-6,8H2,1H3,(H,15,16)/t10-,13-/m1/s1 # SMILES : O=C1CCC[C@@]([C@@H]1Cc1ccco1)(C)C(=O)O # Smarts: Unknown # Reference code: IJENIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.12330954 43.29974565 36.55060543 C 35.13017851 45.02659187 34.40060935 H 34.04663644 44.91724963 34.57204378 H 34.13808669 45.84071947 36.87033382 C 34.81897412 47.55265025 34.73115880 H 33.72202936 47.44884619 34.77965944 H 35.05339003 48.51585024 34.26285149 C 34.61264000 43.71704278 32.30372147 C 34.48073462 44.20818881 31.03460498 C 33.28911149 43.63096370 30.48996976 H 32.87175782 43.78970969 29.50199271 C 32.77404208 42.82935830 31.46490830 H 31.90398118 42.18794949 31.52831140 O 36.29535944 42.78239171 36.86067250 O 35.97773380 46.65660960 32.82893006 C 35.79051793 44.91771223 35.82279619 C 35.21055384 46.04079116 36.72925997 C 35.40235858 47.44378872 36.15281343 H 36.46997801 47.70895050 36.12614630 H 34.92050100 48.18061737 36.81086503 C 35.36172393 46.43967950 33.85855337 C 35.58783233 43.94292852 33.40456806 H 36.54689982 44.23884669 32.96160561 H 35.74293942 42.99107678 33.93424992 H 35.15361327 44.91324043 30.56056716 C 35.29344308 43.59942112 36.43239052 C 37.32223828 44.99894141 35.74219819 H 37.76757420 44.99969229 36.74461656 H 37.63740861 45.91648700 35.22935537 H 37.74913388 44.15330482 35.19195074 H 35.84830619 41.99841602 37.23643389 H 35.67942166 45.97359311 37.72278653 NAME = C12H13NO8:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H13NO8/c1-18-9(14)5-6(10(15)19-2)8(12(17)21-4)13-7(5)11(16)20-3/h13H,1-4H3 # SMILES : COC(=O)c1[nH]c(c(c1C(=O)OC)C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: IJEZIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.49393318 38.31513878 28.48917733 H 18.55750000 36.56333608 28.83802587 C 20.31727318 41.04462195 30.08268812 C 20.53072860 39.70782518 30.43899887 O 19.46232521 37.63043538 30.39854890 C 20.17011429 38.50558867 29.64049401 C 19.14717136 36.38403918 29.74504560 H 18.56972744 35.81160535 30.47580030 H 20.06808959 35.85189887 29.47443408 O 19.75626487 42.98005303 28.92024775 C 19.56489711 41.62474004 28.96273053 C 19.03249870 43.65681955 27.87254215 H 19.33936056 43.27974606 26.88950093 H 17.95238347 43.50711106 27.99194619 H 19.28943857 44.71429269 27.97700525 C 21.44144162 41.04462195 32.02919187 O 22.90103972 41.01120233 33.91924944 C 21.22798620 39.70782518 31.67288111 O 22.29638959 37.63043538 31.71333109 O 21.26478162 38.31513878 33.62270265 C 21.58860051 38.50558867 32.47138598 C 22.61154344 36.38403918 32.36683438 H 23.18898736 35.81160535 31.63607969 H 21.69062521 35.85189887 32.63744590 H 23.20121480 36.56333608 33.27385411 N 20.87935740 41.82159284 31.05593999 O 22.00244993 42.98005303 33.19163223 H 20.87935740 42.83565609 31.05593999 C 22.19381769 41.62474004 33.14914946 C 22.72621610 43.65681955 34.23933784 H 22.41935424 43.27974606 35.22237905 H 23.80633133 43.50711106 34.11993380 H 22.46927623 44.71429269 34.13487474 NAME = C12H14Cl4N2O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H14Cl4N2O2/c13-6-8-4-9(3-7(8)5-12(14,15)16)18-2-1-10(19)17-11(18)20/h1-2,7-9H,3-6H2,(H,17,19,20)/t7-,8+,9-/m0/s1 # SMILES : ClC[C@H]1C[C@H](C[C@H]1CC(Cl)(Cl)Cl)n1ccc(=O)[nH]c1=O # Smarts: Unknown # Reference code: IJIWIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 30.70474775 24.49811458 21.72511206 C 33.54282047 19.00658329 23.44755622 O 33.43798444 17.91444072 23.99162781 N 34.80942123 19.47824154 23.03292316 C 35.13235042 20.67119002 22.41169648 O 36.27740680 20.97347335 22.10448184 N 34.02268348 21.50093596 22.16851287 C 32.75605423 21.11992737 22.54172711 C 32.47590998 19.94354043 23.15279032 H 35.59799370 18.86216131 23.21647948 H 31.97313563 21.84184907 22.31232543 C 34.26386976 22.78994194 21.50843540 C 33.52373918 22.97320005 20.17628493 C 33.62688493 24.48706988 19.94827894 C 33.43640421 25.11800859 21.37302530 C 33.88496608 24.01746707 22.36708085 C 32.73479415 25.12119297 18.87738182 C 33.05294347 24.82022500 17.40971935 Cl 34.78151632 25.13123019 17.03320777 Cl 32.66166366 23.12795563 16.95952091 Cl 32.04849086 25.90587975 16.38195549 C 32.06696151 25.69937420 21.71210458 H 35.34405007 22.79047878 21.31913779 H 33.98420695 22.38401570 19.37614121 H 32.47111774 22.66575554 20.25780806 H 34.66942353 24.70276016 19.66621020 H 34.10681364 25.99055267 21.44740326 H 33.05987118 23.76248269 23.04596916 H 34.72676586 24.33850311 22.99168648 H 31.67932225 24.85155395 19.02554625 H 32.80576302 26.21614444 18.96113717 H 32.07972899 26.12907890 22.72016994 H 31.75820061 26.48014893 21.00868508 NAME = C16H12ClNO3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H12ClNO3/c1-21-12-5-2-10(3-6-12)9-18-14-7-4-11(17)8-13(14)15(19)16(18)20/h2-8H,9H2,1H3 # SMILES : COc1ccc(cc1)CN1c2ccc(cc2C(=O)C1=O)Cl # Smarts: Unknown # Reference code: IJOXOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.36423690 28.52281085 20.71321115 C 29.49057671 33.19570630 21.48864743 H 29.11549757 32.58216005 20.66827348 C 26.76637067 29.35573572 21.49654825 C 26.58941163 30.90948747 21.32232171 Cl 29.18422037 26.84531077 25.51124839 N 27.18137709 31.48030489 22.44155166 C 27.25658599 32.91926855 22.65711757 H 26.79854080 33.16574411 23.62726747 C 27.72317884 30.49640041 23.28438594 C 27.49457138 29.20541626 22.76494205 C 28.40378106 30.66355241 24.48598077 H 28.61029178 31.64786631 24.89970163 C 28.84439047 29.51543313 25.15527899 H 29.38206424 29.61407610 26.09680463 C 28.61210242 28.23706210 24.63591626 C 27.93213316 28.06533021 23.42911701 H 27.74662310 27.07542989 23.01500389 H 26.62359866 33.35572855 21.87045287 C 28.66495840 33.46606889 22.59153276 C 29.17381880 34.25914468 23.61893207 H 28.54963551 34.48279520 24.48672707 O 32.55980455 34.94620998 22.30135994 C 30.77989160 33.70097383 21.42181395 H 31.42294421 33.49411009 20.56737042 C 30.46903737 34.78275089 23.56770783 H 30.82920229 35.39830002 24.38891176 C 31.28073114 34.50016905 22.46269201 C 33.11447896 35.76468875 23.32704919 H 34.12894076 36.00770192 22.99674742 H 32.54072010 36.69627070 23.45530737 H 33.16369217 35.22973594 24.28883182 NAME = C19H12BrFO3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H12BrFO3S/c1-11-19(25(22,23)15-6-4-14(21)5-7-15)18-16-8-3-13(20)10-12(16)2-9-17(18)24-11/h2-10H,1H3 # SMILES : Fc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1c1ccc(cc1cc2)Br # Smarts: Unknown # Reference code: IJUFUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.67294534 31.02613639 31.42170290 C 12.86234013 29.80837227 32.98440295 H 11.95902314 29.51198677 32.45453942 O 12.22957911 28.56451301 34.97789501 C 13.96698215 29.01305528 36.33579465 C 14.22138282 29.68081789 35.06714871 C 13.10413420 29.36596278 34.28997650 C 12.75347316 28.36253769 36.22176227 C 11.90798393 27.54853686 37.12952726 H 11.51108951 28.16035232 37.95231089 H 12.48014926 26.73396613 37.58435479 H 11.06512228 27.14012729 36.56146879 H 12.85781459 29.58176167 39.91505277 C 12.70063781 31.73090885 40.10849557 H 11.93453594 31.72055146 40.88172054 F 12.70458154 34.09063479 40.16030899 C 13.19814313 32.94347109 39.64223964 C 17.10746644 32.17135993 33.18049716 C 15.94530605 31.83899184 32.52395943 H 15.74779978 32.21391660 31.52064691 C 14.98965346 30.99450455 33.14368973 S 14.81509595 29.08286860 37.88955083 O 14.31470704 27.99723454 38.71637846 O 16.24377779 29.21716558 37.66589742 C 15.23814897 30.50392349 34.47589228 C 16.46594924 30.84953742 35.09064839 H 16.70803992 30.43218555 36.06450642 C 17.38503439 31.66808176 34.46474290 H 18.32544634 31.91199853 34.95535103 C 14.20274699 30.61206896 38.58731258 C 13.20971350 30.55179147 39.56839712 C 14.69779651 31.84017651 38.13720494 H 15.47847555 31.87821325 37.37963860 Br 18.38097349 33.31307226 32.33813631 C 14.18878185 33.02234649 38.66727320 H 14.55193962 33.99512039 38.34072608 NAME = C16H12O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 # SMILES : COc1ccc(cc1)c1oc2ccccc2c(=O)c1O # Smarts: Unknown # Reference code: IKAHIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.86813448 38.15350265 41.64902705 C 43.77440290 38.98719399 41.66689459 C 42.88478882 38.93792911 40.61639873 C 43.05530569 38.03929861 39.48699884 C 44.53357595 36.25947500 38.50503336 H 43.85268896 36.19236567 37.65724603 C 45.66682508 35.46994752 38.59479007 C 46.52048906 35.58815249 39.70746574 H 47.41220530 34.96556472 39.77573247 C 46.24148739 36.49041640 40.72294009 H 46.88979961 36.59627755 41.59146630 C 44.22758414 37.18350930 39.52269341 C 45.09314837 37.28629564 40.62578496 O 41.77567793 39.70527001 40.52039610 H 41.40150270 39.39204657 39.64956982 O 42.19321534 38.06889121 38.58154969 C 43.73611765 39.82844918 42.85554933 C 44.75601004 39.73007504 43.83031861 H 45.56850741 39.02197266 43.68665324 C 42.70313308 40.75813491 43.08168584 H 41.90261059 40.86152016 42.35534301 C 44.74175010 40.51852559 44.96641931 H 45.52982642 40.43897849 45.71412675 C 43.70434467 41.44132998 45.17663580 C 42.68348925 41.55453161 44.22342140 H 41.86600731 42.25944494 44.35715457 O 43.78300313 42.16918943 46.32480785 C 42.75402569 43.12169610 46.58590672 H 43.01400076 43.58293798 47.54341168 H 42.71601599 43.89773244 45.80564495 H 41.76868871 42.63740813 46.67007179 NAME = C12H14N4O4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H14N4O4/c17-9(18)1-5-15-7-3-13-11(15)12-14-4-8-16(12)6-2-10(19)20/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,19,20) # SMILES : OC(=O)CCn1ccnc1c1nccn1CCC(=O)O # Smarts: Unknown # Reference code: ILIGAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.08938726 24.14382630 19.38472290 O 6.93281759 23.19992949 21.46072368 N 11.07059417 20.82905527 21.61719510 C 9.32024176 22.82558869 22.93117655 H 9.13164703 21.76066746 22.76437224 C 7.96372257 23.59759923 20.95827718 C 9.33141169 23.56301543 21.59341276 H 9.67924155 24.60038902 21.71647665 H 10.02925452 23.07376525 20.89929781 C 11.67924605 19.85703246 20.87338382 H 11.14906570 19.32302527 20.09216325 N 10.58797808 22.97162352 23.64606851 H 8.53112132 23.21956667 23.58183318 C 11.78679666 22.31284309 23.45775342 C 10.79622159 23.87987059 24.66036716 H 9.99882432 24.52595161 25.00765526 N 13.19718821 20.61527639 22.28120374 H 15.25404490 20.36733337 22.34543918 C 11.99836971 21.27405696 22.46951868 C 12.98894455 19.70702902 21.26690538 H 13.78634174 19.06094772 20.91961749 O 15.77609554 19.43350993 26.21276488 H 16.69577739 19.44307361 26.54255041 O 16.85234880 20.38697617 24.46655033 N 12.71457224 22.75784487 24.31007692 C 14.46492447 20.76131133 22.99609576 H 14.65351931 21.82623246 23.16290032 C 15.82144335 19.98930124 24.96899555 C 14.45375460 20.02388409 24.33385905 H 14.10592571 18.98651037 24.21079455 H 13.75591087 20.51313335 25.02797368 C 12.10592016 23.72986730 25.05388862 H 12.63610046 24.26387446 25.83510929 NAME = C14H16O4S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H16O4S/c1-7-9-5-10-12(15)17-14(3,4)18-13(10)16-6-11(9)8(2)19-7/h5-6H2,1-4H3 # SMILES : O=C1OC(C)(C)OC2=C1Cc1c(C)sc(c1CO2)C # Smarts: Unknown # Reference code: ILOCAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.99732632 7.80877248 18.32425846 H 8.31475041 6.77162743 19.60363821 H 7.82511673 8.48379087 19.47959512 S 12.20940930 6.13600441 14.09501462 O 12.32713284 6.29982538 18.87906365 C 13.36722267 4.05579752 15.57890336 H 13.32972624 3.66054311 16.60223754 H 12.73801113 3.40780283 14.95554697 H 14.40194812 3.95251237 15.21911527 C 12.90110464 5.47730879 15.53693533 C 11.95898237 7.70372691 14.79939261 C 11.35609311 8.80855571 13.99051117 H 10.88973471 9.55571735 14.64498245 H 12.10987833 9.32894795 13.38081343 H 10.58116787 8.43598514 13.30798825 C 12.94114399 6.44892608 16.51325432 C 12.40780790 7.71229008 16.09927808 C 12.37735338 8.87640022 17.04645689 H 13.40799886 9.22661011 17.23883394 H 11.87815488 9.73952327 16.59067806 C 11.65687047 8.60688964 18.35503460 C 11.64900020 7.43684276 19.07119557 C 13.42325832 6.27623969 17.91011376 H 14.14331349 7.05734877 18.19848681 H 13.88861379 5.30067101 18.07923143 C 10.96232694 9.75187209 18.93034038 O 10.90482990 7.26851779 20.18067678 O 10.21734043 9.52323919 20.08286720 C 9.78332016 8.18710507 20.32433561 C 9.38184113 8.11232438 21.78408427 H 8.54148694 8.79055521 21.96955045 H 9.08202425 7.08998222 22.04171663 H 10.22640410 8.41089538 22.41468247 O 11.02622100 10.89230785 18.51114997 NAME = C10H9ClO3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H9ClO3/c11-9(7-4-2-1-3-5-7)8-6-13-10(12)14-8/h1-5,8-9H,6H2/t8-,9+/m0/s1 # SMILES : Cl[C@H](c1ccccc1)[C@@H]1COC(=O)O1 # Smarts: Unknown # Reference code: LOFBUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.65513926 38.13055372 37.43106783 H 32.58569515 36.43446993 35.61114698 H 32.15670350 36.64929280 33.88441310 C 32.79778001 39.06322249 36.88669272 C 31.95305966 40.14722329 37.12748857 C 32.15313599 41.35801934 36.46355170 H 31.13922512 40.04568205 37.84512708 H 31.49579389 42.20498611 36.65812461 Cl 35.02983449 36.86898454 36.97075912 O 33.41027184 35.05987164 34.31227379 O 35.33402829 34.09778361 33.58191097 O 35.19976295 36.34741405 33.87949769 C 34.70909024 35.06620840 33.89836773 C 34.21878692 37.27061376 34.37169942 C 34.75269552 38.01884901 35.60613957 H 34.05578282 38.02842529 33.59095313 H 35.75197562 38.39236975 35.35019772 C 33.85338060 39.17788515 35.97558605 C 33.20921090 41.48320846 35.55954776 C 34.05397686 40.40048255 35.31909361 H 33.38322670 42.42883718 35.04665363 H 34.88447671 40.50752728 34.61874560 NAME = C22H18N4S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H18N4S/c1-3-15-23-21(5-1)25-17-7-11-19(12-8-17)27-20-13-9-18(10-14-20)26-22-6-2-4-16-24-22/h1-16H,(H,23,25)(H,24,26) # SMILES : c1ccc(nc1)Nc1ccc(cc1)Sc1ccc(cc1)Nc1ccccn1 # Smarts: Unknown # Reference code: XILQUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 63.34174380 74.00820553 71.19081604 C 62.57910148 73.39979599 72.21744883 H 63.05609955 72.74039127 72.94420546 C 61.22182741 73.65800187 72.27789186 C 60.64094851 74.50858305 71.32743182 N 64.69818154 73.74137884 71.14696370 H 65.01744190 73.12138985 71.88226264 C 65.71367779 74.15626793 70.28000301 C 67.01182264 73.67643202 70.55370229 H 67.17010693 73.01188785 71.40649063 C 68.08941985 74.01657352 69.75186653 C 67.91123437 74.87485093 68.65560167 C 66.62705837 75.36150468 68.38883159 C 65.53211071 75.00479092 69.17521567 H 64.54080817 75.38786705 68.95671405 H 60.61514031 73.20042893 73.05942658 H 66.47783600 76.04042101 67.54914934 C 61.47521904 75.05526036 70.35948359 H 61.07121688 75.72424650 69.59528902 H 69.39717899 76.96345860 69.97789185 H 59.57703232 74.73702250 71.33979407 H 71.99817454 74.54358460 67.54913011 C 77.00077574 75.52872096 70.35949364 H 77.40477721 74.85972592 69.59530653 H 69.07881857 73.62057593 69.97798750 H 78.89896130 75.84696174 71.33980471 S 69.23800236 75.29199586 67.55043358 N 75.68201391 75.76059390 70.27719682 C 75.13425184 76.57578723 71.19081446 C 75.89689469 77.18420637 72.21744116 H 75.41989776 77.84362140 72.94418913 C 77.25416800 76.92599777 72.27788828 C 77.83504579 76.07540409 71.32743869 N 73.77781301 76.84260847 71.14696477 H 73.45855132 77.46259215 71.88226776 C 72.76232025 76.42773420 70.27999190 C 71.46417618 76.90757676 70.55369011 H 71.30589515 77.57211170 71.40648617 C 70.38658536 76.56743489 69.75184932 C 70.56477696 75.70914851 68.65559055 C 71.84895209 75.22249821 68.38881462 C 72.94389690 75.57922376 69.17519461 H 73.93520607 75.19616491 68.95669242 H 77.86085668 77.38358073 73.05941566 NAME = C18H18O3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H18O3/c1-2-21-18(20)17-14(10-6-4-3-5-7-10)16-12-8-11(15(16)17)9-13(12)19/h3-7,11-12,15-16H,2,8-9H2,1H3/t11-,12+,15-,16-/m0/s1 # SMILES : CCOC(=O)C1=C([C@H]2[C@@H]1[C@H]1C[C@@H]2C(=O)C1)c1ccccc1 # Smarts: Unknown # Reference code: IMIMOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.01273749 33.87511905 35.86043128 O 34.97092308 34.72711727 37.97794636 C 34.37395495 36.15994600 36.26661525 C 34.04868795 36.15065365 30.88745605 C 34.44285558 35.11887808 31.74446561 H 34.73353629 34.15199586 31.33348233 C 34.46768800 35.31326024 33.12186551 H 34.77037270 34.51100062 33.79331557 C 34.80957533 34.80947527 36.62212144 C 35.38410400 33.43616046 38.49491125 H 36.05440107 32.96246829 37.76624081 H 35.94648320 33.67797214 39.40518314 C 34.18643321 32.55266255 38.79855380 H 34.52572882 31.61536314 39.26083512 H 33.49861652 33.04846482 39.49556357 H 33.64096313 32.30119562 37.88088212 O 33.98696404 41.28343020 36.72712975 C 34.49198242 40.19004053 36.87011892 C 34.80284963 39.48183654 38.20016168 H 35.56640975 40.06151109 38.74135374 H 33.90856030 39.44074739 38.83765362 C 35.33257025 38.11311441 37.73177319 H 35.89575835 37.55030561 38.48381804 C 34.11628405 37.35777305 37.15343745 H 33.29184650 37.25853540 37.87238220 C 34.10290771 36.82329033 35.09510776 C 33.81009581 38.13201422 35.81259387 H 32.80221728 38.54687735 35.68079796 C 34.92695842 39.21852783 35.76950124 H 35.09008832 39.69315250 34.79770626 C 36.11520738 38.51668933 36.45984949 H 36.94541254 39.20401551 36.66964085 H 36.50268754 37.66229533 35.89256351 C 34.09497293 36.55869727 33.66999453 C 33.69642863 37.58974632 32.79364665 H 33.39692703 38.55535120 33.20054845 C 33.67384896 37.38761033 31.41724891 H 33.36184866 38.19524359 30.75528798 NAME = C18H17N2P:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H17N2P/c1-2-10-18(11-3-1)21(14-16-8-4-6-12-19-16)15-17-9-5-7-13-20-17/h1-13H,14-15H2 # SMILES : c1ccc(cc1)P(Cc1ccccn1)Cc1ccccn1 # Smarts: Unknown # Reference code: IMINEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.58279966 35.30762647 34.76027568 C 16.74268707 33.37304993 36.60049494 C 15.90564072 34.43379520 36.25836884 H 14.91170766 34.53686387 36.69194855 C 16.37536575 35.36760045 35.33383302 H 15.74853493 36.21131152 35.03365431 H 18.67945065 32.47649585 36.25168380 C 24.08417312 33.88779763 33.05072959 H 24.33982623 32.97571114 32.51037469 C 24.99307316 34.94754270 33.10318478 H 25.95867331 34.86456360 32.60420430 P 20.94381190 35.40440844 35.35625311 N 22.13387423 35.73835401 38.60775236 C 21.34705112 34.29083508 36.83189208 H 20.43569777 34.25974092 37.44308547 H 21.58141555 33.27861795 36.47131619 C 22.46917632 34.84855763 37.65480159 C 23.80241246 34.48019430 37.41305055 H 24.03666948 33.76513979 36.62480834 C 24.81300003 35.04914205 38.18165800 H 25.85486079 34.77769821 38.01016838 C 24.46857284 35.97097864 39.16954858 H 25.22441245 36.44196795 39.79701408 C 23.11784932 36.27696032 39.33821064 H 22.80444890 36.99273253 40.10276860 C 19.74856212 34.26337066 34.45317823 H 19.67276087 34.66521507 33.43432202 H 20.13753987 33.23636906 34.40581865 C 18.39111411 34.28472219 35.09443455 C 18.00146040 33.29572583 36.01089103 C 22.49705466 35.15706459 34.38697662 C 22.84914525 33.99037230 33.69129099 H 22.16148236 33.14508422 33.64727530 C 24.65627623 36.11315230 33.79182102 H 25.35857939 36.94577572 33.83619117 C 23.41498773 36.21773666 34.42123122 H 23.14964533 37.13089576 34.95614849 NAME = C9H15ClO5S2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C9H15ClO5S2/c1-9(2)13-7-6(15-17(3,11)12)5(4-10)16-8(7)14-9/h5-8H,4H2,1-3H3/t5-,6-,7+,8-/m0/s1 # SMILES : ClC[C@@H]1S[C@H]2[C@@H]([C@H]1OS([O])([O])C)OC(O2)(C)C # Smarts: Unknown # Reference code: IMSTXP10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 138, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.36375413 34.63360336 34.18179331 H 27.71040258 33.93961171 34.42619276 H 29.00219949 32.95456976 33.64871095 C 30.32418239 35.38023875 38.57101641 C 29.82884445 35.38702023 37.13097029 C 32.41547229 36.10907392 40.91226636 H 28.61310102 35.41191724 40.00777683 H 30.54541549 34.34858770 38.89423754 H 30.67569721 35.24514998 36.44546893 H 33.45113039 36.21716409 40.56731553 H 32.16441197 35.04216327 40.95062597 O 28.88855406 34.28818797 36.98825858 O 28.37907307 32.00526288 36.34902755 O 30.71152968 32.88567837 35.98121379 S 29.27655642 33.06633470 35.97640132 Cl 30.52045328 37.41455552 34.59897564 C 29.32433825 36.07409192 39.50391128 C 29.08879218 36.70370634 36.84608319 C 29.97759075 37.80884001 36.28784476 C 31.46935651 36.84411719 39.96984688 C 31.80236949 38.31895297 39.80366284 H 28.27374751 36.50364905 36.13841544 H 29.42767416 38.75177951 36.21776927 H 30.88373414 37.94634963 36.88314873 H 32.78029485 38.43261950 39.31900244 H 31.83894012 38.80913929 40.78398209 H 31.03427515 38.80934262 39.19563060 H 32.33471007 36.52155760 41.92543536 O 30.11964482 36.68568327 40.48182982 O 31.46617292 36.22744697 38.66840455 S 28.32372162 37.23625459 38.43059323 NAME = C16H18N2O:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H18N2O/c19-16-9-8-13-6-2-3-7-14(13)15(16)12-17-18-10-4-1-5-11-18/h2-3,6-9,12,19H,1,4-5,10-11H2/b17-12+ # SMILES : Oc1ccc2c(c1/C=N/N1CCCCC1)cccc2 # Smarts: Unknown # Reference code: IMUREO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.54305944 31.19144448 26.62268247 H 21.52112906 30.91745227 26.88593419 C 23.42743757 30.20839515 26.13351419 H 23.09235664 29.17814400 26.01741907 C 24.71771081 30.56725119 25.80655899 H 25.41929321 29.82219914 25.42738964 C 25.17005654 31.90147557 25.95146189 C 24.23526067 38.62051475 28.25784780 H 24.51075074 38.28105007 29.27836076 C 23.43405289 39.91531751 28.34303510 H 24.01293818 40.65361061 28.91592546 H 23.29802151 40.32539710 27.32989972 C 22.06901130 39.66606154 28.98811979 H 22.20818067 39.35469674 30.03737134 H 21.47361492 40.58974336 29.01066623 C 21.32588975 38.57247599 28.21948765 H 21.08675679 38.93450446 27.20738350 H 20.37051569 38.32714640 28.70511821 C 22.15170452 37.28970320 28.09763201 H 21.64111259 36.60194377 27.40988380 H 22.22535801 36.77562303 29.08093536 C 23.86883304 35.31006866 27.07404632 H 22.83624995 35.04456883 27.30736894 C 24.74639807 34.26511381 26.58886871 C 24.27563510 32.91011748 26.44664771 H 22.23676597 33.22241558 27.15882710 N 23.48287251 37.56887480 27.56691317 N 24.29435356 36.53709134 27.20652746 C 26.50199224 32.26020266 25.61334067 H 27.17313423 31.48665882 25.23725133 H 25.16903922 38.76211834 27.69994223 C 26.94676531 33.54936833 25.75422308 H 27.96659073 33.83567475 25.49977614 C 26.08312606 34.55837900 26.24337694 O 26.59729262 35.79577468 26.36004607 H 25.84655657 36.38001107 26.70779104 NAME = C15H12Cl2O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H12Cl2O2/c16-11-6-7-12(13(17)8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-8,15,19H,9H2/t15-/m0/s1 # SMILES : Clc1ccc(c(c1)Cl)[C@H](CC(=O)c1ccccc1)O # Smarts: Unknown # Reference code: INEQAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.51565624 28.44676100 16.78487984 C 28.14475992 28.12640552 18.22478777 H 28.55979189 27.13627773 18.47975831 C 27.85250735 27.69424802 15.67862489 C 28.19925132 28.01578501 14.35541118 H 28.93301896 28.80384989 14.19137840 C 27.61519067 27.34083497 13.28966341 H 27.88793280 27.59892851 12.26657982 C 26.67913564 26.33004570 13.53029891 H 26.22162582 25.80013616 12.69479551 C 26.32994024 25.99910454 14.84076161 H 25.60166682 25.21099321 15.03006349 C 26.91070745 26.67837935 15.91017445 H 26.62688665 26.40920237 16.92647139 Cl 27.04331610 27.65054549 24.86816826 H 27.05265426 28.04070324 18.31699138 C 28.68049264 29.16623765 19.22974834 H 28.24317463 30.14792345 18.97124304 C 28.25718271 28.81279505 20.63839966 C 26.97129697 29.07417668 21.13188072 C 26.58552015 28.72386340 22.42520020 H 25.58169489 28.94465130 22.77924661 C 27.51289295 28.09322471 23.25159479 Cl 25.77910930 29.87140217 20.12993570 O 30.10063479 29.23815275 19.18341511 H 30.29278525 29.46214165 18.25031175 C 28.80392254 27.82025530 22.80253661 H 29.52094840 27.33508284 23.46161247 C 29.15812208 28.18360301 21.50595894 H 30.16618999 27.99534406 21.14105673 NAME = C15H12N2O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12N2O/c1-11-7-5-6-10-13(11)15-17-16-14(18-15)12-8-3-2-4-9-12/h2-10H,1H3 # SMILES : Cc1ccccc1c1nnc(o1)c1ccccc1 # Smarts: Unknown # Reference code: IPOCEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 32.04723210 31.62184928 23.16871445 C 32.11931829 31.25872930 24.42767569 C 32.88874372 30.20055021 25.06422561 C 33.74632062 29.34236349 24.32604707 C 34.44208348 28.35590826 25.03630385 H 35.10383743 27.69100633 24.47981662 C 33.93856760 29.44278175 22.84007715 H 32.99095924 29.31921292 22.29908248 H 34.64551098 28.67752820 22.49790895 H 34.31425532 30.43166079 22.54536965 C 34.31623908 28.20011797 26.41521857 H 34.87706242 27.41848944 26.92751287 C 33.47121985 29.04802861 27.13168249 H 33.36108302 28.94023053 28.21012812 C 32.76642390 30.03723096 26.45812326 H 32.10567522 30.70190478 27.01117894 N 31.16717598 32.68644654 23.10211605 C 30.75341111 32.91140911 24.32291037 C 29.81996571 33.92285291 24.78776271 C 29.24909802 34.80800589 23.85625688 H 29.52018340 34.71498176 22.80583312 C 28.35344819 35.78258203 24.28263047 H 27.91432682 36.46554572 23.55583376 C 28.01606031 35.88839219 25.63540942 H 27.31374680 36.65368263 25.96506265 C 28.58113529 35.01114481 26.56302415 H 28.32128307 35.08988820 27.61837454 C 29.47929774 34.03142681 26.14600319 H 29.91973703 33.34755485 26.86982167 NAME = C26H22O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C26H22O2/c1-27-24-14-19(15-25(18-24)28-2)13-23-16-22(20-9-5-3-6-10-20)17-26(23)21-11-7-4-8-12-21/h3-18H,1-2H3/b23-13+ # SMILES : COc1cc(cc(c1)OC)/C=C/1\C=C(C=C1[C]1C=C[CH]C=C1)c1ccccc1 # Smarts: Unknown # Reference code: XIMYEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.71825317 22.92862350 28.68819084 C 17.43038757 22.43822046 28.46671660 H 17.21634757 21.66383564 27.73460140 C 19.65354719 21.48732498 27.02622609 H 18.98709102 21.82432579 26.21636077 H 20.65129820 21.29818182 26.61846207 H 19.25638042 20.55685083 27.46225915 H 13.14441508 22.36997220 29.21381024 O 15.13657321 22.43214795 28.89786481 C 18.94696447 23.93175951 29.63933709 C 16.35565056 22.97307101 29.19672485 C 16.56577602 23.98053419 30.13495202 H 15.74301263 24.40518555 30.70510451 C 14.00089073 22.93306776 29.59716690 H 13.84750646 24.00639618 29.40278391 H 14.08961830 22.76774179 30.68252498 C 19.14477507 26.94184561 33.11017836 C 20.36518727 25.08709477 32.33274480 H 20.63433627 24.17606265 31.81054314 C 19.11809793 25.80574891 32.15407798 C 18.03487281 25.49407849 31.38083444 H 17.13402623 26.08826318 31.55759532 C 18.10598858 27.96174966 33.28196474 C 17.50965482 28.60817167 32.18133927 H 17.84286454 28.36287094 31.17321139 C 16.53492391 29.58766149 32.36680184 H 16.09457022 30.07942448 31.49895003 C 16.13535203 29.95141562 33.65386450 H 15.37397925 30.71794432 33.79726048 C 16.72282245 29.32614509 34.75633589 H 16.41581373 29.59915404 35.76632200 C 17.69140718 28.34208833 34.57283172 H 18.12643481 27.83709002 35.43555002 C 17.87802005 24.45130862 30.37848642 H 19.95488788 24.32288145 29.75046355 H 24.54615337 22.63589118 33.88169904 H 22.33527562 23.30112035 33.01975819 C 20.32854060 26.86615355 33.78684343 H 20.65532961 27.56921339 34.54885654 C 21.09618422 25.70619923 33.32060637 C 22.39911308 25.30042121 33.84642051 C 23.17746275 26.18387621 34.61936896 H 22.80838075 27.18802525 34.82410308 C 24.42542500 25.80506570 35.11061157 H 25.00887461 26.51153389 35.70144397 C 24.92842203 24.53049083 34.84782644 H 25.90264905 24.23219270 35.23460315 C 24.16734812 23.63746956 34.08672237 C 22.92294245 24.01580928 33.59533443 NAME = C17H17BrO4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H17BrO4/c1-17(11-3-4-16(20)22-17)14(9-10-15(19)21-2)12-5-7-13(18)8-6-12/h3,5-11,14H,4H2,1-2H3/b10-9+/t14-,17-/m0/s1 # SMILES : COC(=O)/C=C/[C@H]([C@]1(C)C=CCC(=O)O1)c1ccc(cc1)Br # Smarts: Unknown # Reference code: IPUQIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.03636231 22.99578086 18.19838553 H 13.47307211 23.37887766 17.27220812 H 12.21834726 23.64385835 18.53692837 H 12.64687818 21.98063170 18.05136397 O 14.11089297 22.99286439 19.15791967 H 16.89295562 22.54387262 23.03005486 C 14.84982617 22.20452848 22.57392118 H 13.86687569 21.86630833 22.91429168 C 14.94963133 22.58459510 21.29349048 H 15.88910058 22.93866085 20.86719719 C 13.77282767 22.54052359 20.39838566 C 16.70974786 19.86048704 22.87391886 H 17.52616928 20.31592548 22.29948729 H 15.85104411 19.71901560 22.20677203 O 17.57394676 20.88656547 24.81844678 C 17.63945215 20.94680720 26.18053228 C 16.37792336 20.68765675 26.97926425 H 16.66769560 20.05570030 27.83042556 H 16.07752855 21.65285228 27.42385766 C 15.25229913 20.09370288 26.19791748 H 14.43457698 19.62805830 26.75047635 C 15.23229163 20.13209198 24.86558946 H 14.40120133 19.70379017 24.30412748 C 16.33457230 20.74884104 24.05992897 C 15.98229096 22.21457257 23.55275807 H 17.04003012 18.88027030 23.23743136 C 15.74693559 23.17004605 24.70980817 C 16.82514318 23.90824266 25.21513789 H 17.80650134 23.81317297 24.75001392 C 14.33488320 24.13649033 26.44276581 H 13.36135274 24.23291018 26.91957966 C 14.49943917 23.30686790 25.33451968 H 13.63467205 22.75664575 24.96760377 Br 15.21806153 25.96670371 28.45739074 C 16.68169758 24.73898414 26.32543896 H 17.53407313 25.29238845 26.71404313 C 15.43285536 24.84112316 26.93437680 O 18.70893857 21.17735977 26.69558326 NAME = C12H18O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H18O3/c1-7-8-5-14-6-9(8)10(13)3-2-4-11-12(7)15-11/h7-9,11-12H,2-6H2,1H3/t7-,8+,9+,11-,12+/m0/s1 # SMILES : C[C@H]1[C@H]2COC[C@H]2C(=O)CCC[C@H]2[C@@H]1O2 # Smarts: Unknown # Reference code: IQAHUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.88312987 52.25100108 41.79588381 H 35.28694956 50.02250443 40.39686286 O 36.49454199 53.55417485 42.29782775 O 37.18725595 49.64990522 46.41033624 C 37.99083531 51.92750757 43.52008403 H 38.51941618 51.65450684 42.59418577 C 38.01969165 50.69577945 44.45706255 H 39.08131068 50.42683755 44.55709882 C 36.34975550 49.42855153 42.83383769 C 37.03097942 49.35656091 41.47060800 H 38.10180499 49.59126773 41.56554212 H 36.98175864 48.29176026 41.18198756 C 36.59240365 52.39171218 43.15037479 H 35.88552565 52.42613804 43.98843411 C 37.26656001 49.36296724 44.05016361 H 38.04100353 48.62101816 43.80324430 C 35.97938872 52.30091334 41.80834493 C 37.48581013 50.93712943 45.88785957 H 36.57690449 51.56966528 45.87634549 H 38.22427586 51.40369244 46.55041143 C 36.36923672 50.21924252 40.39256408 H 36.74178895 49.91113291 39.40555213 C 36.63596302 51.72020285 40.57910782 H 36.25225046 52.26927657 39.70491597 H 37.71836901 51.91569238 40.60904581 C 38.77414126 53.09265897 44.15101663 H 38.85926254 53.92019151 43.43725830 H 38.27265097 53.48166181 45.04827794 H 39.78620664 52.77621989 44.43882313 C 36.52977570 48.96475012 45.34201341 H 36.57304392 47.89044529 45.55620006 H 35.47217964 49.27176755 45.26680443 NAME = C23H21NO5S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H21NO5S/c1-16-12-14-17(15-13-16)30(25,26)24-22(27-2)23(28-3)18-8-4-6-10-20(18)29-21-11-7-5-9-19(21)23/h4-15H,1-3H3/b24-22+ # SMILES : CO/C(=N/S(=O)(=O)c1ccc(cc1)C)/C1(OC)c2ccccc2Oc2c1cccc2 # Smarts: Unknown # Reference code: XINWUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.19937546 30.89516616 40.59340952 H 35.21952196 30.41861382 40.57635886 C 36.30006950 32.24158639 40.92112590 H 35.42247003 32.83784289 41.16719620 S 43.12414825 31.79647471 39.46791920 O 37.56709552 34.18727718 41.27456092 O 41.01712147 31.99605381 41.39727709 O 39.74085632 33.38855807 38.42074701 O 42.87873187 30.40881630 39.80818444 O 43.70078663 32.71910093 40.43091475 N 41.78063406 32.46674581 38.74377722 C 40.65446693 32.82813630 39.22927451 C 40.08734398 32.78081081 40.66604035 C 38.71453475 32.13326073 40.64111093 C 38.59242717 30.77449416 40.32057457 H 39.50097713 30.21016158 40.10487484 C 37.34880543 30.15391870 40.29343632 C 37.55761304 32.85437869 40.94334250 C 38.77521263 34.81991283 41.44025620 C 41.17961170 34.94827178 41.38447969 H 42.13884763 34.46402411 41.19391298 C 40.00486393 34.21115254 41.17419740 C 44.18343538 31.81241459 38.02738019 C 44.99922485 32.91603313 37.78103165 H 44.99120229 33.75701739 38.47256157 C 45.82212730 32.91982229 36.65612054 H 46.46075287 33.78349821 36.46422831 C 45.84817293 31.83345171 35.77102825 C 45.02240645 30.73318339 36.04669135 H 45.03145973 29.87351401 35.37451896 C 44.19492238 30.71411839 37.16641375 H 43.56517289 29.85286415 37.38384796 C 46.76114637 31.83031468 34.57438263 H 47.68031133 31.26252198 34.78462093 H 46.28333033 31.36062827 33.70458808 H 47.06085193 32.84745165 34.29338178 C 40.75840786 31.86434166 42.79094386 C 40.11773037 33.57164979 37.04384702 H 40.33551532 32.60450718 36.57419780 H 39.25306123 34.04823305 36.57444137 H 41.00656595 34.21077165 36.97190261 H 39.78942613 31.37466130 42.97984461 H 41.56615386 31.23456834 43.17644927 H 40.77827954 32.83862753 43.30400720 C 38.71015394 36.13897451 41.90162107 H 37.73261823 36.57570461 42.10149091 C 39.88433026 36.85514661 42.09886644 H 39.83217311 37.88242973 42.45887920 C 41.12532948 36.25962001 41.84345760 H 42.04651294 36.81820805 42.00358429 NAME = C14H12N2O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H12N2O3/c1-19-13-8-12(7-10(9-17)14(13)18)16-15-11-5-3-2-4-6-11/h2-9,18H,1H3/b16-15+ # SMILES : COc1cc([N][N]c2ccccc2)cc(c1O)C=O # Smarts: Unknown # Reference code: IROQIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.04800602 23.93239723 38.06945158 H 41.50994084 21.72631635 38.65472046 C 39.60004017 26.79258741 36.15109610 C 38.78258714 27.71821198 35.50644411 H 38.00670590 27.37575731 34.82203548 C 38.95988210 29.08338060 35.73890172 H 38.32231266 29.81061429 35.23626294 C 40.60104116 27.22605132 37.03345582 C 39.95895471 29.51915034 36.61955011 H 40.09434724 30.58620267 36.79853869 C 40.77818581 28.60248393 37.26641998 H 41.55886238 28.92364723 37.95341312 N 41.36981197 26.20141532 37.63031097 N 42.26916990 26.60429051 38.42704149 C 43.03344309 25.58489749 39.01960542 C 44.83900188 25.04006513 40.53654875 C 44.65003164 23.65510479 40.28723665 C 43.62521249 23.24395524 39.38083055 C 42.83900144 24.20216921 38.76575499 C 45.87952971 25.44583238 41.45636704 C 42.51547260 21.43450478 38.31359904 H 42.67919209 21.81346801 37.29271965 H 42.60180669 20.34412385 38.31789879 O 46.62828900 24.65281956 42.05024730 O 45.40276456 22.73153458 40.87626981 H 46.04765331 23.24880937 41.46311620 O 43.52310966 21.90251770 39.20860302 C 44.02666733 25.99433683 39.89844487 H 44.16690230 27.05936413 40.08583621 H 45.99475243 26.53866277 41.62401797 NAME = C16H14O5:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H14O5/c17-13(11-7-3-1-4-8-11)16(20)21-14(15(18)19)12-9-5-2-6-10-12/h1-10,13-14,17H,(H,18,19)/t13-,14-/m0/s1 # SMILES : OC(=O)[C@H](c1ccccc1)OC(=O)[C@H](c1ccccc1)O # Smarts: Unknown # Reference code: IROQOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.95010248 21.02507742 24.57745491 C 14.97220603 23.59268030 20.92908918 C 16.01430967 24.02131054 20.10202356 H 16.56241624 24.93049157 20.35202019 C 16.35342385 23.29022221 18.96288585 H 17.16963766 23.62887584 18.32509437 C 15.65358095 22.12499311 18.64745686 H 15.92045412 21.55103728 17.76019150 C 14.61149907 21.69447295 19.47258480 H 14.06242523 20.78507390 19.22870992 C 14.26630150 22.42593536 20.60736935 H 13.45159139 22.09516985 21.25129168 C 13.24771719 25.11483282 21.90109844 C 14.58907831 24.40293747 22.14515402 H 15.34759440 25.16618171 22.36203793 C 14.18783406 24.09265198 24.45517442 C 13.90262516 22.99853292 25.48711180 H 14.63872444 22.19275821 25.31563346 C 12.51151768 22.44142700 25.23750364 C 12.34669361 21.12600327 24.79277267 H 13.22565812 20.50072589 24.62817060 C 11.06946275 20.61624289 24.55607167 H 10.94990546 19.58850795 24.21306731 C 10.10855779 22.73652677 25.20540475 H 9.23564996 23.37102704 25.35768736 C 11.38316127 23.24774418 25.43960643 H 11.51232794 24.27837277 25.77058349 O 12.15778020 24.67566112 22.18291795 O 14.46649681 23.50159512 23.25850062 O 14.14342445 25.28573327 24.63355623 O 14.05959211 23.57613242 26.77542550 H 13.59099662 23.00199479 27.40131876 O 13.45759400 26.29216302 21.26166449 H 12.57362834 26.66935250 21.08633865 NAME = C15H16N2O:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H16N2O/c1-2-5-12(6-3-1)14-11-18-15-13-7-4-8-16(13)9-10-17(14)15/h1-8,14-15H,9-11H2/t14-,15-/m1/s1 # SMILES : c1ccc(cc1)[C@H]1CO[C@H]2N1CCn1c2ccc1 # Smarts: Unknown # Reference code: IRUWUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.27708904 31.23053944 19.41236232 H 9.51315780 30.07483945 17.26747543 C 10.90295623 29.45821945 20.20702230 C 10.90070068 29.26692750 18.83446631 H 11.62888966 28.68648605 18.27884681 C 11.80660269 28.93803013 21.26481309 C 12.63839768 29.19726617 23.42651945 C 12.65698229 28.09087870 24.45831330 C 11.73635544 27.03897670 24.42642507 H 10.95085726 27.05459347 23.67153438 C 13.65000908 28.09035245 25.44763337 H 14.36870920 28.91157354 25.49191321 C 11.81122697 26.00351679 25.35970837 H 11.08420198 25.19165172 25.32461369 C 13.76047192 29.03146323 22.34195167 H 14.07590125 27.97288748 22.29113928 C 12.80671516 26.00648923 26.33781387 H 12.86235769 25.19918526 27.06792148 C 13.72675216 27.05630198 26.38021160 H 14.50258938 27.07295893 27.14593636 O 13.16074359 29.44574989 21.12233431 N 11.39700716 29.27903360 22.62956885 H 11.87537364 27.83393148 21.20181205 C 9.80128736 29.99302627 18.30957976 N 9.84008397 30.27634765 20.52066203 C 10.74244624 30.58611339 22.73799476 H 11.40497362 31.41962229 22.42713230 H 10.47157432 30.74329851 23.79066108 C 9.48162101 30.60087975 21.89013784 H 8.75762750 29.86507988 22.27640826 H 9.01576521 31.59470897 21.91306119 H 14.63802022 29.65956684 22.53215133 H 12.78784071 30.15833711 23.94400228 NAME = C14H12N2O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H12N2O4/c17-14(15-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)16(18)19/h1-9H,10H2,(H,15,17) # SMILES : O=C(Nc1ccccc1)COc1ccccc1N(=O)=O # Smarts: Unknown # Reference code: ISUTIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 48.17887016 41.44049916 41.88043340 O 48.23143305 40.93092123 39.75950230 N 48.58614812 41.60954089 40.72396855 C 49.59185691 42.65575540 40.47490474 C 49.67034120 43.82400894 41.26814097 C 48.91974365 44.98251352 43.25335818 H 50.37002233 41.53373505 38.83425769 H 48.58390006 45.97758847 42.92684495 H 47.77457406 42.81798417 43.58609274 O 48.02650684 45.39757360 45.41550777 N 47.58513300 43.33352620 44.44727745 C 46.81398802 42.65597106 45.41120537 C 46.47241703 43.21089060 46.65414733 C 45.70433284 42.46246113 47.54619411 C 45.27205144 41.17553436 47.22435985 C 45.61552010 40.62923851 45.98548978 C 46.38040160 41.36075331 45.08261204 C 48.11153695 44.58945596 44.49626760 H 46.80820930 44.21247538 46.90510134 H 45.44207795 42.89938209 48.50985150 H 44.67273262 40.60257610 47.93108778 H 45.28596287 39.62578578 45.71663476 H 46.64684460 40.93318472 44.11496517 C 50.68355803 44.74969326 40.98008787 C 51.58763098 44.51082547 39.94803036 C 51.49412322 43.35829344 39.16454839 C 50.48399356 42.44044774 39.42443056 H 50.75001106 45.67078454 41.55522545 H 52.36777916 45.24491079 39.74822702 H 52.20069792 43.17719993 38.35698305 H 49.97893046 45.04118905 43.54773279 NAME = C13H17N5:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H17N5/c1-3-7-12(8-4-1)18-13(14-15-16-18)11-17-9-5-2-6-10-17/h1,3-4,7-8H,2,5-6,9-11H2 # SMILES : C1CCN(CC1)Cc1nnnn1c1ccccc1 # Smarts: Unknown # Reference code: ISUTOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.52499292 45.72180690 30.09897082 N 27.78151175 45.51352623 30.57174735 N 26.35108323 45.48959737 32.21150014 C 27.66934156 45.36803200 31.88524828 C 25.67961635 45.48360741 33.46848978 C 24.64964454 46.40554447 33.68046270 H 24.38491288 47.10431230 32.88961559 C 23.97813941 46.40384157 34.90061871 H 23.17390093 47.11909860 35.06995182 C 24.33567301 45.49890345 35.90305933 H 23.80943648 45.50583376 36.85711751 C 25.36450824 44.58365862 35.67681148 H 25.63997225 43.86759432 36.45084867 C 26.03846293 44.56209896 34.45586765 H 26.83318694 43.84194936 34.25226177 H 29.62400612 40.75957241 31.78815938 C 29.30573243 41.40393344 32.62015531 H 28.27100123 41.12012234 32.86970495 C 30.20817146 41.20276874 33.84076449 H 31.26070452 41.34953913 33.54448347 H 30.13014086 40.17278461 34.21726265 H 28.84829464 41.97393472 35.34186002 H 28.62128228 43.00768197 31.32608984 C 28.81047066 45.14803991 32.82272709 H 28.66585726 45.76845757 33.72023219 H 29.72124235 45.51648435 32.30849245 N 28.93286961 43.75540770 33.25620232 C 29.31967935 42.85988547 32.16009294 H 30.33182183 43.12471352 31.77739834 C 29.84783322 42.20621667 34.94033450 H 30.55569176 42.13978438 35.77932216 C 29.83953920 43.63532564 34.40004476 H 30.87685945 43.93589975 34.12435924 H 29.49979201 44.33573972 35.17803823 NAME = C17H13IN2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H13IN2/c18-13-10-11-16-19-14-8-4-5-9-15(14)20(16)17(13)12-6-2-1-3-7-12/h1-9H,10-11H2 # SMILES : IC1=C(c2ccccc2)n2c(CC1)nc1c2cccc1 # Smarts: Unknown # Reference code: ISUWAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.29634314 64.35507652 57.02186765 H 36.32348239 64.41567871 56.53454100 C 42.96789105 61.28339690 57.49904889 C 43.24821285 60.34431223 56.50289817 H 44.05762677 59.62857737 56.64084169 C 42.47222780 60.36374827 55.34742918 H 42.66755391 59.64279517 54.55400217 C 41.44144031 61.30534803 55.18218351 H 40.85639637 61.30090802 54.26285312 N 43.61222477 61.48095495 58.71474013 N 41.93624838 62.98634418 58.49897801 C 41.14366114 62.25165003 56.16280194 H 40.34537318 62.97285528 56.01070188 C 41.91446671 62.21956278 57.32739811 C 39.79831017 64.19639366 58.27020166 C 38.83506206 63.20115525 58.48620901 C 37.58898107 63.28355787 57.86818291 C 38.25318703 65.34713300 56.79961207 H 38.03110069 66.18289382 56.13650136 C 39.49858165 65.26971109 57.42139724 H 40.25170199 66.03654991 57.24307251 I 40.50154786 66.46348087 60.68379400 C 42.98593097 62.48628507 59.27097064 C 43.25885097 63.12692536 60.58605808 H 44.29473475 62.91846943 60.87726672 H 42.60610723 62.67977242 61.35547437 C 42.98223183 64.63550555 60.49552524 H 43.75282762 65.12758116 59.87637635 H 43.04241769 65.09183256 61.48988042 C 41.62523621 64.87804716 59.88404374 C 41.12971129 64.07955923 58.91012094 H 39.07121950 62.35874337 59.13618432 NAME = C13H14N2OS:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H14N2OS/c1-8-11(9(2)15-13(17)14-8)12(16)10-6-4-3-5-7-10/h3-8H,1-2H3,(H2,14,15,17)/t8-/m1/s1 # SMILES : S=C1N[C@H](C)C(=C(N1)C)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: IVABUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.17833928 27.89625826 33.04481606 C 36.66806682 28.46779179 30.81834937 C 36.63309571 27.16412359 31.22068784 C 36.09433105 26.84040343 32.60099147 C 37.23623294 26.61979137 33.60729631 C 37.00904505 25.98381650 30.41649879 C 38.15288645 26.04187273 29.44914521 C 38.07111214 25.31525614 28.25261290 C 39.14480629 25.30061012 27.36604530 C 40.32515954 25.97943011 27.68330847 C 40.42582047 26.67726510 28.88854149 C 39.34063400 26.71840318 29.76291749 H 34.56096821 27.70949202 33.82767636 H 35.50980046 25.91442280 32.51152115 H 37.15533853 24.76690735 28.03370448 H 39.06715374 24.75150880 26.42772200 H 41.16913361 25.95746727 26.99391811 H 41.35247088 27.18928732 29.14791735 H 39.41480498 27.26391007 30.70423237 H 37.28798524 28.24973834 28.75244277 H 37.85800984 27.52102068 33.69385894 H 36.83969404 26.37515009 34.60250303 H 37.87036451 25.78532629 33.27978053 S 34.54382258 30.45579300 33.51554345 N 36.17460453 29.44295991 31.67674709 C 35.32911552 29.20283732 32.74802794 C 37.11604330 29.02614999 29.49872664 H 36.18021410 30.41388991 31.38130977 H 38.05243895 29.59240568 29.61389481 H 36.35314323 29.71728101 29.11267515 NAME = C16H14N2O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H14N2O/c1-18-15(13-9-5-6-10-16(13)19)11-14(17-18)12-7-3-2-4-8-12/h2-11,19H,1H3 # SMILES : Cn1nc(cc1c1ccccc1O)c1ccccc1 # Smarts: Unknown # Reference code: IVIHUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.92309942 46.58968721 42.47604804 C 42.40553348 44.53724978 42.05225242 H 41.86535236 44.39496195 42.98697457 C 42.50181739 43.49799160 41.12572164 H 42.03890534 42.53263846 41.32881942 C 43.19597709 43.68951803 39.93297233 H 43.28488183 42.87422957 39.21123568 C 43.79957089 44.92026619 39.65633934 C 43.69928003 45.98883369 40.57153751 C 44.34585006 47.28762324 40.33828958 C 45.27504915 47.96171794 41.11973958 H 45.71278778 47.58938780 42.03812437 C 45.53423885 49.17643618 40.44168706 C 43.16704187 47.89451625 38.17448262 H 42.77314342 48.86820965 37.86867790 H 42.34587346 47.25172452 38.50999112 H 43.67098205 47.41595009 37.32477500 N 44.09102113 48.10789556 39.27000582 N 44.79759474 49.25024008 39.31640069 O 44.52227377 45.12808371 38.51076441 H 44.54157259 44.30114803 38.00330605 C 46.44263310 50.26750754 40.81160851 H 46.07566589 51.39409979 39.01471136 C 47.15292779 50.24166463 42.02321805 H 47.02881582 49.40155642 42.70653868 C 48.01491758 51.28099479 42.36912560 H 48.55608371 51.24048589 43.31476192 C 48.18473688 52.36964949 41.51205936 H 48.85837372 53.18271532 41.78244908 C 47.48251983 52.40661596 40.30428903 H 47.60821329 53.25195684 39.62706010 C 46.62245404 51.36885407 39.95606538 NAME = C8H16N2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C8H16N2/c1-7(2)9-5-6-10-8(3)4/h5-8H,1-4H3/b9-5+,10-6+ # SMILES : CC(/N=C/C=N/C(C)C)C # Smarts: Unknown # Reference code: OFAGEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.92076049 19.74193733 20.56515882 C 19.77549335 18.05523644 22.19190748 C 19.32905328 16.64307911 21.79671116 C 19.35198471 18.40268385 23.62356668 H 19.69227840 19.40900054 23.89986531 H 18.25793518 18.37466391 23.71603622 H 19.78245871 17.68461709 24.33450726 H 19.65183025 16.40115054 20.77584691 H 19.76064277 15.90018446 22.48096697 H 18.23444382 16.56269801 21.83692987 H 21.02511485 19.68905403 20.60221934 H 20.88197990 18.11183403 22.12345688 N 20.11801045 21.45002567 18.91701061 C 19.35403986 20.71726267 19.63261899 C 19.49930700 22.40396356 18.00587033 C 19.94574707 23.81612089 18.40106666 C 19.92281565 22.05651615 16.57421113 H 19.58252195 21.05019946 16.29791251 H 21.01686517 22.08453608 16.48174159 H 19.49234165 22.77458291 15.86327055 H 19.62297010 24.05804946 19.42193090 H 19.51415758 24.55901554 17.71681084 H 21.04035653 23.89650200 18.36084794 H 18.24968550 20.77014597 19.59555847 H 18.39282045 22.34736597 18.07432093 NAME = C5H12O2PS2:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C5H12O2PS2/c1-5(2)3-6-8(9,10)7-4-5/h8-9H,3-4H2,1-2H3 # SMILES : CC1(C)COP(OC1)([S])S # Smarts: Unknown # Reference code: OFASOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 37.78116973 39.89744175 39.22524036 O 38.30527155 39.34477426 37.80019245 H 37.74346191 38.83884718 41.56365588 S 38.27154343 38.23476082 40.47517418 O 38.83197860 41.06674907 39.61155444 C 40.24524734 40.84521608 39.36377063 C 40.53095609 40.46529459 37.90199457 C 40.14330925 41.61094115 36.95366059 C 42.02620480 40.14031881 37.77206963 C 39.73506972 39.19249048 37.57406866 H 40.60541173 40.05977161 40.04841140 H 40.73048480 41.79330755 39.62894206 H 39.07772466 41.85876051 37.02641182 H 40.35706729 41.33830258 35.91098233 H 40.71749891 42.51752608 37.18926700 H 42.63760766 41.02175392 38.00959135 H 42.27215265 39.83684391 36.74505501 H 42.32808984 39.32712399 38.44721380 H 39.82296221 38.93325235 36.51121390 H 40.10207468 38.34112546 38.17038008 NAME = C10H18O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 # SMILES : C[C@@H]1CC[C@H](OC(=O)C1)C(C)C # Smarts: Unknown # Reference code: IWUFAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.65605514 20.43446970 23.06024695 C 15.92302775 20.36692351 24.38733061 H 16.63804796 20.32349342 25.22556223 C 14.92346254 19.19039756 24.49788815 H 14.40703392 19.10341669 23.52611354 C 15.61560929 17.85270962 24.79891035 H 16.07052125 17.91514661 25.80372582 H 14.84658920 17.06759809 24.86564148 C 16.68657846 17.41179303 23.79706458 H 17.07382899 16.42950837 24.10924911 H 16.24442604 17.26876346 22.79911044 C 17.87179137 18.37201847 23.67026841 H 18.10784920 18.79869875 24.66128263 C 19.16045483 17.72258775 23.13391975 C 18.99136522 17.11146857 21.73688392 H 18.22360308 16.32676456 21.71495392 H 18.71165623 17.88082608 21.00544153 C 13.87025117 19.49932698 25.56689656 H 13.14491388 18.67874542 25.65584020 H 13.31457952 20.41584030 25.32794119 H 14.33822663 19.63866468 26.55326197 O 16.45108624 21.30154767 22.23804390 H 15.38609826 21.31901347 24.46604561 H 19.38461020 16.90753195 23.84416045 H 19.93438039 16.65715676 21.40481685 C 20.32790237 18.71552835 23.17048775 H 21.26496519 18.22508307 22.87483446 H 20.47084402 19.13124789 24.17846633 H 20.15243134 19.55307538 22.48268693 NAME = C16H10Cl3N3O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H10Cl3N3O2/c17-10-6-11(18)15(12(19)7-10)22-14(23)8-13(21-22)20-16(24)9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21,24) # SMILES : Clc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)NC(=O)c1ccccc1 # Smarts: Unknown # Reference code: IWUHIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 15.51708554 37.00403805 34.27330140 N 21.47517018 37.10510822 31.08058417 N 23.57833857 36.90947991 30.15950257 C 22.35033348 37.53478625 30.22266653 C 18.27883179 36.69435138 31.40770516 C 17.14271584 36.46825710 32.18127940 C 16.93153232 37.26782464 33.30292246 C 24.60799502 37.19276145 29.27227733 C 25.84791218 36.37587389 29.46473708 C 26.71770911 36.27078367 28.36996679 C 27.89315727 35.53258187 28.47291388 C 28.22247980 34.90289969 29.67588660 C 27.37219236 35.01819301 30.77692120 C 26.18925887 35.74866592 30.67287603 H 16.43443623 35.69135270 31.90675432 H 23.68442320 36.12640712 30.79886541 H 26.44857986 36.78003403 27.44567294 H 28.55738827 35.44894694 27.61308677 H 27.63434050 34.54553874 31.72304066 H 25.56045816 35.85380024 31.55833436 Cl 20.08218365 39.70443035 33.33856184 O 19.63581518 39.73285819 29.65618998 O 24.50129063 38.04015760 28.39172112 N 20.34731219 37.92210845 30.93956061 C 21.88520727 38.69715143 29.40947323 C 20.47716302 38.91162443 29.96447542 C 19.21144207 37.69241185 31.73927913 C 17.82459848 38.27377120 33.66551386 C 18.95876754 38.47255121 32.88088401 H 17.64709953 38.88955535 34.54291594 H 22.50708141 39.59278265 29.53637277 H 21.86379205 38.49030819 28.33202863 H 29.14518725 34.32883735 29.75812238 NAME = C19H14Cl2O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H14Cl2O3/c20-15-7-6-13(10-16(15)21)14(18-8-9-19(23)24-18)11-17(22)12-4-2-1-3-5-12/h1-10,14,18H,11H2/t14-,18-/m0/s1 # SMILES : O=C1C=C[C@H](O1)[C@H](c1ccc(c(c1)Cl)Cl)CC(=O)c1ccccc1 # Smarts: Unknown # Reference code: IWUPAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.58601703 33.46002181 46.49106691 Cl 24.45633180 36.09123971 36.16076933 Cl 23.36673009 39.03249421 36.78947882 O 29.71124688 36.58112980 41.26616964 O 27.83568133 34.07645638 42.01351113 C 24.99370142 36.96933157 37.55092296 C 24.51477182 38.25858205 37.82542685 C 24.97414661 38.92988025 38.96125765 H 24.59558095 39.92917481 39.16888006 C 25.89726583 38.32924380 39.81063400 H 26.23162274 38.87759052 40.69178523 C 26.38452407 37.03995244 39.54892561 C 25.92045008 36.37567358 38.41087483 H 26.27673421 35.37169263 38.18227300 C 27.40412600 36.36917467 40.44409064 H 27.52619975 35.32587061 40.11791185 C 28.78204738 37.06720092 40.28354962 H 28.65798138 38.15142436 40.45875523 C 29.44797947 36.80469435 38.96694647 H 28.99412034 37.06950162 38.01467973 C 26.99444625 36.31736818 41.92523066 H 27.25499642 37.24588749 42.44959345 H 25.89912562 36.21143868 41.99515721 C 27.59896261 35.10085610 42.63878926 C 27.85487694 35.18107581 44.10730663 C 28.67071734 34.19669935 44.68770437 C 28.93816254 34.21842272 46.05200896 C 28.37857475 35.21344888 46.85936482 H 28.58516690 35.22847268 47.92956814 C 27.55719961 36.19058675 46.29445917 H 27.11542761 36.96345156 46.92311020 C 27.30473182 36.18152991 44.92349796 H 26.66070658 36.95044384 44.49818968 O 31.73425863 35.54171565 41.25185813 C 30.62031632 36.19710613 39.17714326 H 31.34610946 35.85038267 38.44866241 C 30.82262318 36.03151916 40.63384520 NAME = C19H13FN2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C19H13FN2S/c20-14-11-12-17-18(13-14)23-19(21-15-7-3-1-4-8-15)22(17)16-9-5-2-6-10-16/h1-13H/b21-19- # SMILES : Fc1ccc2c(c1)s/c(=N\c1ccccc1)/n2c1ccccc1 # Smarts: Unknown # Reference code: IXEJOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 22.80687173 53.63001052 46.13461719 N 23.09497828 54.36571474 48.62408610 N 24.82075700 52.94366282 47.91920787 C 21.66451610 54.76183830 46.82310080 C 21.96465780 55.04459994 48.16891724 C 23.62558010 54.52021068 49.94507222 C 23.73075187 53.56239611 47.68142044 C 25.41540827 52.07321381 47.00399754 C 26.77176002 52.25552550 46.67989570 C 27.41041433 51.38643394 45.79958130 C 26.71980078 50.30801019 45.23944274 C 25.38012881 50.10573639 45.57536125 C 24.72957667 50.97520896 46.44982439 H 23.09624918 52.52170073 50.53974550 H 27.30540751 53.09210644 47.12973161 H 27.22479228 49.62585618 44.55632480 H 23.69086282 50.79544882 46.72755523 C 23.54672268 53.46237966 50.85219795 C 24.05717425 53.62223704 52.13930419 C 24.63605852 54.83472654 52.52003403 H 24.00090781 52.79642446 52.84785340 H 25.03194724 54.95689632 53.52784353 F 18.69439902 56.77309951 46.36032120 C 20.56215745 55.33644279 46.19558784 C 19.77364539 56.19772449 46.95263816 C 20.04267940 56.48850662 48.28580422 C 21.15029717 55.90480604 48.90596405 C 24.21198540 55.73241108 50.31510695 H 19.38714343 57.16483949 48.83054831 H 21.37376686 56.11803813 49.94950861 H 24.27577957 56.54144907 49.58824629 H 20.31155867 55.13033895 45.15698728 C 24.71138667 55.88872133 51.60796978 H 25.16876341 56.83394929 51.89904174 H 28.45970838 51.54930411 45.55192340 NAME = C13H15N3O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H15N3O2/c1-2-18-13(17)11-12(14)16(9-15-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8,14H2,1H3 # SMILES : CCOC(=O)c1ncn(c1N)Cc1ccccc1 # Smarts: Unknown # Reference code: IXIYAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.76570758 15.78519527 21.24080371 C 26.92755493 12.94348452 23.24338574 N 26.26897751 13.65902671 22.37422407 C 25.92730625 14.82650147 23.04058169 C 26.41410643 14.79039601 24.35349429 C 25.15632078 15.94010300 22.52880027 H 27.34728195 11.95450146 23.08273594 H 29.52330625 14.32757072 23.95890420 N 27.04978371 13.57900990 24.47834835 N 26.37381066 15.75297507 25.32031799 C 27.75050269 13.07718873 25.64675920 C 29.00756999 13.84944735 26.00041266 C 29.81696263 14.40849875 25.00584610 C 30.98705145 15.08473681 25.34921344 C 31.36218469 15.20821892 26.68850635 C 30.55711604 14.65564612 27.68522702 C 29.38361539 13.98351188 27.34085931 H 25.72512917 16.50430520 25.08078193 H 26.42778769 15.48251363 26.29468463 H 27.06635881 13.05934201 26.51040475 H 27.99762101 12.02648974 25.43312256 H 31.60654940 15.52159499 24.56619621 H 32.27525093 15.74018174 26.95456427 H 30.83747827 14.75468845 28.73380063 H 28.75255762 13.55899122 28.12454374 O 24.87785625 16.92970948 23.21548136 C 24.00287166 16.87547294 20.66848088 C 24.91152318 17.91616903 20.03591319 H 23.37203095 17.31981451 21.44910036 H 25.57123144 17.45701880 19.28846263 H 24.30550435 18.68376965 19.53434443 H 25.52873205 18.41144518 20.79551777 NAME = C15H14ClN3O4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H14ClN3O4/c1-22-13-8-3-10(14(16)15(13)23-2)9-17-18-11-4-6-12(7-5-11)19(20)21/h3-9,18H,1-2H3/b17-9+ # SMILES : COc1ccc(c(c1OC)Cl)/C=N/Nc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: IYAZOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 11.03529167 31.21876776 25.41973304 H 10.57593118 30.33006504 25.63568441 N 12.22581329 31.21166402 24.79818429 C 10.39944010 32.38607998 25.78140565 C 9.14861943 32.30400856 26.42966691 H 8.70633898 31.32767529 26.63349166 C 12.73610772 30.05776281 24.50496799 H 12.21206685 29.12475740 24.75956776 C 14.01561847 29.94402929 23.83040064 C 14.58598492 28.68638997 23.52705145 O 8.88787974 37.00461156 26.68979581 O 7.25676627 35.79276802 27.50509621 N 8.35123315 35.91741595 26.93969057 C 8.48023540 33.45503756 26.80752785 H 7.51572362 33.41189129 27.30770973 C 9.05538141 34.70112974 26.54141217 C 10.29371525 34.79850274 25.90020841 H 10.71153678 35.78429100 25.70905693 C 10.96721295 33.65010003 25.51975268 H 11.93068312 33.70500704 25.02038469 O 16.29296754 27.33531242 22.51923751 O 17.69297742 29.53865446 21.85490089 C 15.81607056 28.56639135 22.87043523 C 16.51460982 29.74008740 22.50140535 C 15.96792978 30.99487277 22.80361406 H 16.49145171 31.90683845 22.52622082 C 17.36547658 26.83905774 23.33853168 H 17.61291310 25.84980389 22.94061601 H 18.24762846 27.49209082 23.27876472 C 18.42799338 30.68684250 21.43307527 H 19.31807552 30.29672555 20.93069932 H 18.73380006 31.30728513 22.28965649 H 17.84712735 31.29677946 20.72450406 C 14.74524405 31.08371381 23.45170585 H 14.32101119 32.05990694 23.67978701 H 17.03951083 26.74310627 24.38533260 NAME = C19H18O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H18O/c1-15(13-17-9-5-3-6-10-17)19(20)16(2)14-18-11-7-4-8-12-18/h3-14H,1-2H3/b15-13+,16-14+ # SMILES : O=C(/C(=C/c1ccccc1)/C)/C(=C/c1ccccc1)/C # Smarts: Unknown # Reference code: IZAQAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.95126151 25.71746987 19.93569455 C 17.60557415 23.79518301 19.69935904 C 16.91809213 22.93134758 18.74224794 C 17.70849428 22.09201340 17.92947076 C 17.13365967 21.23913851 16.99282770 C 15.74429961 21.18372262 16.85839892 C 14.94225725 21.98319053 17.67536715 C 15.51732645 22.84725457 18.60443867 H 15.13741690 25.43771025 20.62345759 H 15.60540240 25.52823299 18.91260169 H 18.79363970 22.12580123 18.03798371 H 17.76957215 20.61013586 16.36988342 H 15.28909461 20.51252892 16.13041751 H 13.85659606 21.92865518 17.59330408 H 14.87089593 23.43670951 19.25015984 H 17.75142560 23.45107226 22.31570264 H 16.13219012 26.79109381 20.06364632 H 18.61080001 23.45108412 19.95298684 C 18.18110309 25.71240183 21.13435450 C 19.14754033 24.97219707 22.01282027 C 20.41096239 25.71746150 22.33298531 C 18.75665217 23.79517294 22.56932671 C 19.44413726 22.93133898 23.52643757 C 18.65373453 22.09200905 24.33921840 C 19.22856800 21.23914019 25.27586758 C 20.61792788 21.18372598 25.41029877 C 21.41997101 21.98318831 24.59332584 C 20.84490285 22.84724647 23.66424789 H 21.22480180 25.43770048 21.64521678 H 20.75682840 25.52822397 23.35607583 H 17.56858930 22.12579658 24.23070360 H 18.59265443 20.61014209 25.89881545 H 21.07313163 20.51253778 26.13828611 H 22.50563206 21.92865349 24.67539156 H 21.49133409 23.43669736 23.01852362 O 18.18109431 26.94639120 21.13437061 H 20.23003307 26.79108609 22.20503787 NAME = C16H10N4S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H10N4S/c1-3-9-17-13(5-1)11-7-8-12(14-6-2-4-10-18-14)16-15(11)19-21-20-16/h1-10H # SMILES : c1ccc(nc1)c1ccc(c2c1nsn2)c1ccccn1 # Smarts: Unknown # Reference code: IZIGAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.68641246 46.20839647 50.42924180 C 48.82949899 44.19969409 51.21320508 H 48.87960436 43.72999391 50.23067313 N 47.89248746 52.11190414 55.16889620 C 48.16380704 50.48560143 53.43107164 C 48.18323343 48.10755129 54.07338270 H 48.04984580 47.37035831 54.86317273 C 48.01753367 49.47309757 54.36988243 H 47.75889057 49.77090700 55.38448783 C 47.95738506 51.89581966 53.83568980 C 47.81141372 52.94955394 52.91512114 H 47.87071069 52.75153759 51.84884455 C 47.68973908 53.35404151 55.60614771 H 47.64923243 53.47627349 56.69197099 C 47.59839071 54.24056744 53.39113060 H 47.48162131 55.06702675 52.68979489 C 47.53666925 54.45930824 54.76482058 H 47.37523479 55.45344152 55.17984756 S 49.13434582 49.87333111 49.81208363 N 48.74679929 50.84654152 51.04558544 N 49.04184677 48.42041749 50.51873639 N 48.69339200 45.41998287 53.71712726 C 48.51577194 50.05050009 52.11343544 C 48.68809144 48.63378251 51.80587844 C 48.51064435 47.63012403 52.81126488 C 48.65241323 46.17137667 52.59368931 C 48.87572563 43.43022644 52.37268933 H 48.96630413 42.34526799 52.33704803 C 48.80202597 44.09743719 53.59838982 H 48.83481018 43.53592130 54.53608547 NAME = C14H12N4O5:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H12N4O5/c1-9(10-2-5-12(19)6-3-10)15-16-13-7-4-11(17(20)21)8-14(13)18(22)23/h2-8,16,19H,1H3/b15-9+ # SMILES : Oc1ccc(cc1)/C(=N/Nc1ccc(cc1N(=O)=O)N(=O)=O)/C # Smarts: Unknown # Reference code: IZIPUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.72700601 30.44059195 25.64201715 C 10.23962805 31.56274803 25.99811978 C 11.06480575 32.58932728 25.51575461 C 10.48170230 31.01766495 27.26308933 H 9.84827147 30.21370844 27.64321018 C 11.53372368 31.49757590 28.03749044 H 11.70560584 31.03951872 29.01024392 C 12.37730750 32.52142912 27.57215220 H 14.43640533 32.10726545 30.10109656 C 12.11310078 33.05313879 26.29130928 H 12.74918895 33.85351260 25.91853781 H 10.86003283 33.01361718 24.53378226 H 15.62750636 34.71193757 25.87785427 N 14.42503882 33.68339340 27.71489253 C 13.50986949 33.01749616 28.36575052 C 13.59269018 32.76848155 29.84860979 H 12.67974928 32.31912078 30.24533291 H 13.74848764 33.71284179 30.39288313 O 20.54493971 37.46544742 26.67775716 O 19.53385222 37.22972173 24.74913133 N 19.62129209 37.05359954 25.96991857 C 18.54391976 36.29879404 26.61786261 C 17.47460125 35.81057374 25.84611297 H 17.46703202 36.00144860 24.77538354 C 16.46279718 35.10322269 26.45155116 O 16.80687665 34.51160768 30.63024223 O 18.67336562 35.64324479 30.62476917 N 15.46687128 34.15468230 28.43716573 H 15.57922191 34.01612918 29.45182577 N 17.70293490 35.16619365 30.03919310 C 16.47259726 34.85213055 27.84932543 C 17.57859011 35.36106585 28.60430300 C 18.59897315 36.07825147 27.98064183 H 19.42796395 36.45676946 28.57211212 NAME = C10H18O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H18O6/c1-7(2)11-9(5,15-13-7)10(6)12-8(3,4)14-16-10/h1-6H3/t9-,10+ # SMILES : CC1(C)OO[C@@](O1)(C)[C@@]1(C)OOC(O1)(C)C # Smarts: Unknown # Reference code: JACZUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.24535078 25.60897246 28.96851251 C 18.07923489 26.78457215 28.83443598 C 18.58508832 25.21249792 27.21702846 C 17.55536596 25.30122056 26.09194199 H 17.37877057 24.30751635 25.66111784 H 16.60457944 25.68925699 26.47256970 H 17.92043160 25.96940373 25.30240653 C 17.12638140 27.93891237 28.56660727 H 16.63282328 27.77191678 27.60392441 H 17.67800482 28.88343403 28.53668756 H 16.36806743 27.99657896 29.35442190 O 18.14427174 27.24814794 31.22688796 C 17.21297152 29.29195759 32.12356404 H 16.51090600 29.32383399 31.28454075 H 17.45052078 30.31575552 32.43628193 H 16.74129918 28.77199378 32.96570454 O 18.92188409 26.51985206 27.71545301 C 19.85318432 24.47604241 26.81877693 H 20.55524983 24.44416601 27.65780022 H 19.61563506 23.45224448 26.50605904 H 20.32485666 24.99600622 25.97663644 C 19.93977444 25.82908763 30.37573371 H 20.43333256 25.99608322 31.33841656 H 19.38815101 24.88456597 30.40565342 H 20.69808840 25.77142104 29.58791908 O 19.00521496 29.22354851 30.57046299 O 19.82080506 28.15902754 29.97382846 C 18.98692095 26.98342784 30.10790500 C 18.48106751 28.55550208 31.72531251 C 19.51078988 28.46677944 32.85039899 H 19.68738526 29.46048365 33.28122313 H 20.46157640 28.07874301 32.46977128 H 19.14572423 27.79859627 33.63993444 NAME = C12H14N6O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10+ # SMILES : O=C1N[C@@H](Cc2nc[nH]c2)C(=O)N[C@@H]1Cc1nc[nH]c1 # Smarts: Unknown # Reference code: JAGFOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 8.89311555 18.97977558 11.52240854 C 7.67613596 18.38259181 11.64644596 O 7.48068933 17.20233896 11.37041721 C 10.21931331 19.95325850 13.39121089 C 9.52130452 19.21283137 14.48656912 N 9.04811522 19.86960524 15.60711643 N 8.50451427 17.72263910 15.73810803 C 9.19029269 17.87323147 14.55341724 H 5.92674646 18.70337037 12.77862796 H 9.62465911 18.34212537 11.21449884 H 11.10587068 19.39990352 13.04552278 H 5.27332673 18.58662025 10.42252165 H 9.35586734 17.04173701 13.87912166 C 8.44692100 18.95041284 16.33625184 H 8.12256003 16.85565712 16.09625903 H 7.96493194 19.11131317 17.29506869 C 7.38766124 20.55757096 7.86412159 H 7.71204549 22.65232367 8.10410756 H 7.86963749 20.39666454 6.90529937 C 9.31980128 20.22349839 12.14707718 N 6.94146908 20.52823391 12.67797655 C 8.15844867 21.12541716 12.55394027 O 8.35389678 22.30566849 12.82997507 C 5.61527386 19.55474937 10.80917396 C 6.31328664 20.29516786 9.71381189 N 6.78644192 19.63839122 8.59325246 N 7.33008266 21.78534699 8.46226226 C 6.64431627 21.63476367 9.64696114 H 9.90783711 20.80463958 11.42175836 H 6.20992579 21.16588297 12.98588924 H 4.72871918 20.10811035 11.15485935 H 10.56125539 20.92138801 13.77786663 H 6.47875989 22.46626063 10.32125807 NAME = C20H17NO:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C20H17NO/c22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-18-14-8-3-9-15-18/h1-15,19,21H/t19-/m1/s1 # SMILES : O=C([C@@H](c1ccccc1)Nc1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: JAHXOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.15339178 32.26651628 40.57675840 C 25.24125721 33.43762931 41.32736179 H 24.27988277 30.29623933 40.42406856 H 25.72134688 32.17423962 39.65100635 H 25.88235894 34.25457524 40.99531740 C 24.52201384 33.56851247 42.51991408 C 23.71577825 32.51063840 42.94885474 C 23.62719088 31.33719333 42.19984807 C 26.99288358 34.77977865 44.11712933 C 24.61952697 34.87018218 43.33124775 C 26.83772725 33.58511186 44.84777650 C 27.92784652 33.01621726 45.50622285 C 29.19018667 33.60676684 45.45652643 C 29.34979774 34.79027647 44.72773027 C 21.57407387 35.22351979 43.63535210 C 20.18198947 35.17477295 43.59454187 H 23.15931303 32.59792214 43.88342291 H 23.00261064 30.51578036 42.55105668 H 24.16463633 34.68368636 44.32004709 H 25.86962839 33.08986303 44.89272290 H 27.78145945 32.09008575 46.06316633 H 22.09485047 34.82509529 44.50471935 H 19.63102277 34.72988991 44.42275028 H 22.16248082 36.81535740 40.68935646 O 24.34582040 36.80600663 41.94376545 N 25.94244979 35.39976713 43.47294329 C 23.77879660 35.92758908 42.58117551 C 22.29384638 35.81144730 42.58421001 C 28.27380441 35.36978879 44.06699328 C 21.59295684 36.35199072 41.49388509 C 19.49570093 35.69749484 42.49729292 C 20.20480856 36.28557765 41.44573867 H 26.12571622 36.21548694 42.89460514 H 28.41119526 36.29479230 43.50392898 H 18.40728507 35.65065419 42.46289823 H 19.67062079 36.69376646 40.58804487 H 30.03611876 33.15412427 45.97165210 H 30.32774791 35.26952871 44.67215608 NAME = C20H10N2O4S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C20H10N2O4S/c23-21(24)19-17(13-11-15-7-3-1-4-8-15)27-18(20(19)22(25)26)14-12-16-9-5-2-6-10-16/h1-10H # SMILES : O=N(=O)c1c(C#Cc2ccccc2)sc(c1N(=O)=O)C#Cc1ccccc1 # Smarts: Unknown # Reference code: JAPMIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.20882216 24.22671950 23.18010216 C 12.41854037 23.70466581 22.71273357 C 13.46415241 23.45500842 23.60611058 H 10.39301158 24.42160069 22.48457359 H 12.54655885 23.49244627 21.65164066 H 14.40725353 23.04798723 23.24246097 O 9.73945564 27.04847569 33.14600556 O 8.26890589 25.97333088 31.91971086 O 8.87118624 25.56023099 28.15352316 N 9.41094720 26.34708631 32.18904735 N 9.25500402 26.23279919 29.11061299 C 11.68309997 25.39866603 31.82643059 C 10.47800013 25.87193592 31.31197545 C 10.34444977 25.68723132 29.91612933 C 11.44476784 25.06950527 29.32555215 C 11.68957047 24.78973028 27.98710626 C 11.90778295 24.53164295 26.81277025 C 12.09016413 24.25138556 25.44125764 C 13.30828233 23.72488442 24.96134945 H 10.09981104 24.90529495 24.90884621 H 14.11865584 23.53399733 25.66330532 O 8.83371534 27.34390634 29.43393061 S 12.64641606 24.72167273 30.54025622 C 12.12630144 25.35393690 33.14219624 C 12.52613232 25.32168247 34.29647146 C 12.93150723 25.32767169 35.64869769 C 14.13181959 24.70478889 36.05190149 C 12.12541947 25.96804899 36.61576018 H 14.75197243 24.21122312 35.30513519 H 11.20075756 26.44790337 36.29843963 C 14.51192530 24.72588431 37.38939948 C 13.70854642 25.36101609 38.34069377 C 12.51751687 25.97972730 37.94948959 H 15.44038654 24.24344285 37.69365368 H 14.01067839 25.37361948 39.38755038 H 11.89056433 26.47524130 38.69021672 NAME = C11H14N2O4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H14N2O4/c1-2-12-7-8-16-11(17-12)9-3-5-10(6-4-9)13(14)15/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1 # SMILES : CCN1CCO[C@@H](O1)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: JAPPAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 6.80645187 7.42541990 20.22766036 N 7.47140921 7.40306278 21.26565874 C 6.15160781 9.34221172 22.05954196 H 5.60142876 9.30104244 21.12256796 C 5.86764776 10.29537504 23.03423055 C 7.16566459 8.41867435 22.29852076 O 5.17689061 12.11396017 24.94779375 C 6.59267684 10.31857494 24.22942719 H 5.07833388 11.02632651 22.87560917 H 3.94956459 13.54852731 25.69888659 H 3.93932546 11.72519282 27.38488474 C 7.90262798 8.42192396 23.48175127 C 7.61055481 9.37988088 24.44564636 H 8.68547850 7.68151782 23.62673318 H 8.16942430 9.39801531 25.38036900 O 6.12914342 10.66489610 26.51530086 N 6.06781315 11.68656204 27.57467841 C 4.81239860 12.40404776 27.33949634 C 4.89987500 13.07463081 25.97154741 C 6.31931741 11.35383302 25.29192649 C 6.06623892 10.92924743 28.82425494 C 7.40565212 10.25668226 29.09088619 H 7.18299369 12.04032200 25.41982266 H 4.71273165 13.16991148 28.12260408 H 5.24463873 10.18575513 28.82872925 H 7.38934168 9.75331816 30.06629072 H 5.69468340 13.84258374 25.98578204 H 5.84405744 11.66786528 29.60917017 H 7.62591077 9.50355373 28.32519599 H 8.21769332 10.99514390 29.09424066 NAME = C8H7N3:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11) # SMILES : c1ccc(cn1)c1n[nH]cc1 # Smarts: Unknown # Reference code: JARQUP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.76789317 36.49418313 35.77708326 N 27.50098345 37.91001038 34.98397872 C 27.40800182 39.09842986 34.37141389 H 26.39733421 39.44121421 34.13707066 C 28.51954041 39.87632854 34.03916487 H 28.38823477 40.83652122 33.54044166 N 32.35157929 38.27534462 35.01170800 N 33.34986838 37.51380973 35.48869438 H 34.30527968 37.81388219 35.34219593 C 32.91804057 36.39480374 36.12816209 H 33.60596027 35.68186725 36.56804487 C 31.53943983 36.42632373 36.06524184 H 30.86178571 35.68983875 36.47847231 C 31.22751692 37.61980059 35.35827187 C 29.91492739 38.16424958 34.99985507 C 29.78776899 39.40542617 34.35719219 H 30.68258649 39.97887193 34.11911785 NAME = C14H17NO6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H17NO6/c1-8-10(11(17)19-2)14(12(18)20-3)13(9(16)7-21-14)5-4-6-15(8)13/h4-7H2,1-3H3/t13-,14+/m0/s1 # SMILES : COC(=O)C1=C(C)N2[C@@]3([C@]1(OCC3=O)C(=O)OC)CCC2 # Smarts: Unknown # Reference code: JARTEB10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.52110423 45.32873120 51.18998171 C 31.05234469 45.07909707 50.77236177 C 31.14070148 44.39010697 49.39861160 C 32.40760853 45.00515926 48.78699599 C 32.12395636 46.36179464 48.08240327 C 32.84627248 46.33251333 46.75290575 C 33.28737046 44.24141355 47.74983921 C 34.44573466 43.75550406 48.57621966 C 34.39672450 44.35311241 49.81342793 C 35.36622746 44.22848271 50.93690830 C 35.51391549 42.90637496 48.07486018 C 32.48571753 43.18792339 46.96588323 O 36.50299011 42.52090969 48.68614224 O 35.27738224 42.55837315 46.77005832 C 36.26268657 41.69787628 46.18059112 O 31.93731277 43.39424052 45.90540861 O 32.41043155 42.02320639 47.65121550 C 31.65725037 40.98199052 46.99731057 O 33.75719054 45.24962036 46.81382674 H 30.52027799 46.03246004 50.68199265 H 31.29308835 43.30746705 49.50691788 H 30.24842592 44.55302906 48.78258495 H 32.09960323 46.20616350 45.94411928 H 36.26205322 43.70246840 50.59606267 H 35.63165838 45.21977623 51.32819146 H 35.92611144 41.53120677 45.15312050 H 36.32770501 40.74605951 46.72421052 H 37.25100113 42.17487913 46.18675600 H 31.69109239 40.12683645 47.67761855 H 32.11748772 40.72807257 46.03462288 H 30.62184353 41.30159786 46.82521725 H 32.86686688 44.59764298 51.93296258 H 32.65694869 46.33263664 51.61265045 H 30.52378896 44.46184872 51.50817279 H 34.92819978 43.65410738 51.76789047 O 31.43452551 47.25386701 48.52440832 H 33.40189584 47.26337239 46.57690897 NAME = C14H12N2S8:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H12N2S8/c1-17-11-12(18-2)22-9(21-11)7(5-15)8(6-16)10-23-13(19-3)14(20-4)24-10/h1-4H3 # SMILES : CSC1=C(SC)S/C(=C(/C(=C\2/SC(=C(S2)SC)SC)/C#N)\C#N)/S1 # Smarts: Unknown # Reference code: JAVWEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 142, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.94878983 32.31372146 21.77676792 S 20.19490566 33.26296477 19.17001367 S 21.45557560 34.29175642 16.61831477 C 20.86529206 33.36316737 20.77022526 C 21.53181969 34.05836388 18.34934266 C 22.14359689 32.70947020 16.01924160 H 23.17196952 32.58225053 16.37367794 H 22.13831027 32.77639014 14.92466712 H 21.51652771 31.86908427 16.33512200 C 20.23939046 32.88137709 21.90712868 S 18.70376206 34.14287401 24.28993252 S 17.14760558 35.26196942 26.65856322 C 18.56256783 34.46358524 26.00545316 C 16.02547728 35.31854300 25.23059731 H 16.42127217 35.94649718 24.42390853 H 15.11173057 35.78215461 25.62012849 H 15.78679340 34.31517269 24.86044328 N 23.25770203 31.85840235 23.46593691 C 22.18429627 32.31372146 23.36274271 S 22.42932404 34.14287400 20.84957810 S 23.98548052 35.26196942 18.48094740 C 22.57051826 34.46358524 19.13405746 C 25.10760882 35.31854300 19.90891331 H 24.71181393 35.94649718 20.71560209 H 26.02135552 35.78215461 19.51938212 H 25.34629271 34.31517269 20.27906734 S 20.93818043 33.26296477 25.96949696 S 19.67751048 34.29175642 28.52119585 C 20.26779404 33.36316737 24.36928536 C 19.60126640 34.05836388 26.79016797 C 18.98948920 32.70947019 29.12026902 H 17.96111657 32.58225053 28.76583268 H 18.99477581 32.77639013 30.21484350 H 19.61655837 31.86908426 28.80438862 C 20.89369564 32.88137709 23.23238195 NAME = C8H7Cl2NO:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12) # SMILES : CC(=O)Nc1ccc(c(c1)Cl)Cl # Smarts: Unknown # Reference code: JAWLEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.70173355 21.16627619 25.37176189 C 20.70570471 23.49925766 26.01978785 N 21.38059619 22.92861680 23.78550109 C 21.67807202 22.17126603 22.66539026 O 21.58026662 20.95183994 22.62469143 C 22.14411908 22.98303263 21.46994780 H 20.87220544 20.39277787 24.62998312 H 20.87992440 24.54964492 25.78169758 H 21.50385146 23.93002530 23.68861038 H 22.17814835 24.06593993 21.64255350 H 21.47336212 22.77801171 20.62646211 H 23.14483505 22.63725302 21.18246631 Cl 19.98339431 19.15738062 27.00859946 Cl 19.47659806 21.42026352 29.21050913 C 20.25461717 20.82848992 26.64980399 C 20.03026680 21.81620465 27.61958420 C 20.26136135 23.15329446 27.28761015 H 20.08772566 23.92151438 28.03862408 NAME = C9H9BrO3:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H9BrO3/c1-12-7-3-6(5-11)9(10)8(4-7)13-2/h3-5H,1-2H3 # SMILES : COc1cc(OC)c(c(c1)C=O)Br # Smarts: Unknown # Reference code: OGASAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.67588211 28.67227610 25.99150233 O 30.09388441 33.40573856 22.60260761 O 31.19224507 28.89780856 21.52998120 C 29.38706886 30.32945699 24.42651513 C 29.44002198 31.68160066 24.07684953 C 30.07954082 32.07763451 22.87975151 C 30.65130209 31.10534140 22.06114610 H 31.15189071 31.37029589 21.13285788 C 30.59617390 29.74590813 22.41530103 C 29.96784084 29.35738145 23.59153567 H 29.89355920 28.32249353 23.91835186 C 28.73113467 29.84760828 25.67022438 H 28.28101045 30.63705447 26.30997320 C 30.73227095 33.83421649 21.40202914 H 30.24646035 33.40441865 20.51225344 C 31.16727888 27.50417655 21.83854668 H 30.13555598 27.12499282 21.89879961 H 30.62286504 34.92258043 21.38604223 H 31.80213562 33.57376778 21.39992183 H 31.69023878 27.00971432 21.01455079 H 31.68967721 27.29318197 22.78428755 NAME = C14H20O4(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H20O4/c1-8(15)17-13-12-4-10-3-11(5-12)7-14(13,6-10)18-9(2)16/h10-13H,3-7H2,1-2H3/t10-,11+,12-,13-,14-/m1/s1 # SMILES : CC(=O)O[C@@H]1[C@@H]2C[C@@H]3C[C@]1(C[C@H](C2)C3)OC(=O)C # Smarts: Unknown # Reference code: JAXMIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.77577931 22.17026930 26.03007991 H 10.28444333 21.18989855 26.12153744 C 9.81657924 23.27992423 26.49821802 H 9.51173120 23.10058818 27.54086129 H 8.89934938 23.26666555 25.88860774 C 10.91154412 24.89641775 24.91162300 H 10.01906657 24.90320544 24.26681606 C 11.17815997 22.41522437 24.56604819 H 10.29089243 22.39550627 23.91456092 H 9.82743699 25.44240948 26.71254034 H 11.39128195 25.88004430 24.80700121 O 13.81255498 25.03819583 25.21692310 O 14.00023875 23.57810676 27.52340480 C 15.11001603 25.00590579 24.79865398 O 13.12467190 23.19870543 29.60320951 O 15.70023112 24.00399209 24.45475810 C 13.12161867 23.76917960 25.34126223 H 13.82025787 22.98013946 25.03281743 C 11.76951551 24.66948766 27.27038597 H 11.49814113 24.51164892 28.32106406 C 12.03671365 22.17877827 26.91550801 H 12.74364699 21.39827769 26.59446514 H 11.77653780 21.98230408 27.96261414 C 12.71853137 23.55334958 26.81214209 C 11.87113239 23.78481680 24.45108195 H 12.19454433 23.96074648 23.41409972 H 11.84970915 21.61586998 24.21566214 C 15.50366752 23.53065833 29.32406301 H 15.61691600 23.05778282 30.30357921 H 16.19413866 23.09067617 28.59635906 H 15.75458071 24.59672354 29.41927644 C 14.06947306 23.40511027 28.86797071 H 12.28291677 25.63835191 27.19425165 C 15.70191663 26.39125115 24.84400398 H 16.59473038 26.43066375 24.21410528 H 14.97259737 27.14650792 24.53062875 H 15.99026288 26.61783822 25.88025081 NAME = C16H16O2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H16O2/c1-17-12-8-16-13-7-6-11(18-13)14(16)9-4-2-3-5-10(9)15(12)16/h2-7,11-15H,8H2,1H3/t11-,12+,13+,14-,15-,16+/m0/s1 # SMILES : CO[C@@H]1C[C@@]23[C@H]1c1ccccc1[C@H]3[C@H]1O[C@@H]2C=C1 # Smarts: Unknown # Reference code: JECCEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.52318829 30.47807672 31.59554323 C 17.13810587 30.65705057 32.99504911 C 14.00589823 30.27224384 32.54604671 C 12.82701257 31.04706994 31.84219360 C 12.97265114 30.76508180 30.35586165 C 14.02583736 31.49089831 29.95887853 C 14.50566501 32.21355884 31.20997759 O 13.27917919 32.41111155 31.94212632 O 18.43222350 31.21503375 32.96442225 H 17.05775725 31.10689627 30.86937719 H 16.45753560 29.45748955 31.19926311 H 14.05164934 29.23215978 32.19255181 H 11.84197352 30.93180304 32.30383242 H 12.40387479 30.02980059 29.79233750 H 14.52200723 31.49350589 28.99216544 H 15.04115869 33.16031370 31.08701790 C 15.93558300 31.59686148 33.40137736 C 15.06829481 31.14341704 34.53065860 C 15.22472671 31.35640638 35.90036153 C 14.31160228 30.78275687 36.78867232 C 13.25666596 29.99799451 36.31168661 C 13.09997847 29.78227625 34.93997986 C 14.00607890 30.35991187 34.05083299 C 18.97629053 31.39366383 34.26397959 H 17.13433894 29.73199533 33.60139153 H 16.23930480 32.65238389 33.43964475 H 16.04896966 31.96463013 36.27658042 H 14.42131904 30.94649690 37.86084909 H 12.55177522 29.55421675 37.01481413 H 12.27312144 29.17185277 34.57255273 H 18.38857793 32.11491938 34.85942474 H 19.99240349 31.78317613 34.13703585 H 19.01755634 30.43803520 34.81716865 NAME = C17H16O5S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H16O5S/c1-22-16(19)17-11-10-14(18)13(17)8-5-9-15(17)23(20,21)12-6-3-2-4-7-12/h2-7,9-11,13,15H,8H2,1H3/t13-,15-,17-/m0/s1 # SMILES : COC(=O)[C@@]12C=CC(=O)[C@@H]1CC=C[C@@H]2S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: JEGXOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.97904287 23.81160141 24.27036922 H 15.15143654 22.69464941 22.91069206 O 16.66740226 20.55029297 22.79481271 C 18.74336612 21.94294896 25.22263047 H 19.67003210 22.06859971 25.77920229 C 18.54835032 21.06705656 24.22456836 H 19.27872870 20.36787154 23.82437898 C 17.17523640 21.16878432 23.71467011 H 15.68157955 21.68008481 25.15837590 O 17.50074893 21.55702282 27.55750764 C 17.07654903 21.35195576 28.92286625 H 15.98302348 21.29669754 28.98262015 H 17.52991515 20.40497132 29.22644792 H 17.43536374 22.17385688 29.55369460 S 19.30497392 24.92380360 26.04707878 C 17.76653469 24.32157540 25.24150189 H 16.97419490 24.84358127 25.80538304 O 20.41749062 24.81115862 25.11411173 C 17.53283411 22.80100049 25.52413192 O 19.38208267 24.28403408 27.35575402 C 16.43371855 22.22500383 24.56726967 C 16.71259248 24.18085223 23.04635140 H 16.63259705 24.42355927 21.98668599 C 17.71046444 24.67555811 23.78645651 H 18.47937840 25.32122878 23.36545520 C 18.94513949 26.66030061 26.29016154 C 19.51331442 27.60058171 25.43060223 H 20.18253554 27.26919906 24.63813142 C 19.22414333 28.95207423 25.62376456 H 19.66569771 29.69904144 24.96480501 C 18.37398746 29.34415258 26.65929325 H 18.14954277 30.40056305 26.80557515 C 17.81237267 28.39049413 27.51328704 C 18.09675429 27.03804643 27.33472286 C 17.03657134 22.67729604 26.97374617 O 16.26823378 23.45885914 27.49824756 H 17.15482591 28.70174678 28.32437972 H 17.67726018 26.28156861 27.99770558 NAME = C9H15NO8:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C9H15NO8/c1-4-5(11)9(10(14)15,8(13)17-3)6(12)7(16-2)18-4/h4-7,11-12H,1-3H3/t4-,5+,6+,7+,9+/m0/s1 # SMILES : CO[C@@H]1O[C@@H](C)[C@H]([C@]([C@@H]1O)(N(=O)=O)C(=O)OC)O # Smarts: Unknown # Reference code: JERJOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 120, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.71800816 30.30814860 31.80244821 H 38.80524495 29.60039545 30.56452443 H 39.38493082 24.93745220 30.76923343 O 39.04859939 28.82181660 32.42631343 O 38.02529315 26.84903677 34.20563054 O 40.27645377 26.02776356 36.47073467 O 39.90576789 30.02776542 34.26513375 O 39.93728018 26.00366866 32.40431625 C 38.95100349 29.09623780 33.81143120 C 39.05188423 27.74643205 34.55504530 H 38.18591774 26.57403654 33.28499006 H 37.97393878 29.55622386 34.03928275 H 38.91590549 27.96860840 35.62118265 H 39.45002755 30.77005126 31.76056088 C 40.24841326 25.53370544 31.07423249 H 41.15692350 24.92115347 31.09439663 H 40.39408306 26.38511382 30.39876673 O 41.16601202 24.94032275 34.80349610 O 41.31955151 28.56267465 36.31713043 O 41.96501022 27.00935663 32.47175021 N 40.64473214 25.93035781 35.29734151 C 40.48954716 27.19270952 34.40790407 C 41.49249747 28.27424854 34.94532979 C 41.27369145 29.57961142 34.15328093 C 42.14766851 30.71148237 34.66082294 C 40.90470271 26.74253157 32.98926798 H 41.09913242 27.73886338 36.79180370 H 42.51218452 27.90862935 34.73133436 H 41.50629050 29.37177621 33.09798662 H 43.20834829 30.44438326 34.56944529 H 41.92747773 30.92812400 35.71168251 H 41.96520228 31.61332723 34.06405392 NAME = C16H14O5(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 # SMILES : COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O # Smarts: Unknown # Reference code: JESGET01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.85654504 32.12205950 38.56770842 H 19.41205538 33.07136988 38.90301851 H 19.06176345 31.39191230 38.38836488 O 23.79021416 34.23277728 34.57843310 H 21.78130513 32.64845374 35.14367831 C 21.56364219 33.14666236 37.23675962 C 22.15976800 33.24212837 35.97228448 C 22.02537069 33.89528609 38.33352678 C 23.22848874 34.11076046 35.78795889 H 21.59268509 33.81195291 39.32586869 H 20.53609627 31.73820629 39.34374941 O 25.30318270 36.06013942 35.56011671 H 24.50255556 34.94414226 34.68365851 O 25.88398835 39.22534605 43.72750237 O 23.51464967 35.46283560 39.23187104 C 23.72178807 34.89679609 36.87925493 C 24.39876163 38.59822629 41.90906040 C 26.53433681 37.50631861 42.23777515 C 23.10140249 34.75514868 38.14493500 C 25.08921842 36.74847986 37.85907693 C 24.86868981 35.99147272 39.16891430 C 24.15972186 37.79321820 40.79874258 C 24.74566943 35.88360696 36.66573252 C 25.09518288 36.83367518 40.39457208 C 26.27642668 36.70037146 41.13248500 C 25.59124131 38.46064072 42.63012052 H 25.55254425 35.12388489 39.19499200 H 26.13104196 37.08396994 37.78091026 H 23.65580755 39.33628986 42.21915565 H 27.01207012 35.94955260 40.83905403 H 27.45422972 37.40135550 42.81101109 H 24.45486351 37.65043351 37.83207642 H 23.22438898 37.90218308 40.24987828 H 25.14834631 39.83732807 43.88912139 NAME = C17H16Br2N2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16Br2N2/c1-10-3-5-14-12(16(10)18)7-20-9-21(14)8-13-15(20)6-4-11(2)17(13)19/h3-6H,7-9H2,1-2H3 # SMILES : Cc1ccc2c(c1Br)CN1CN2Cc2c1ccc(c2Br)C # Smarts: Unknown # Reference code: JEVYOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.42597184 51.02344334 48.89134517 H 15.75149675 50.27800155 49.34301327 H 16.72155704 48.92306508 47.55130211 Br 13.86853819 52.78505824 49.34890987 C 16.40208036 51.31479622 46.36990384 C 15.90378246 51.93352291 45.21903358 H 16.35925768 51.70335003 44.25598015 C 14.82209140 52.79906372 45.29787994 H 14.44056977 53.26565863 44.38887623 C 14.17355413 53.07049107 46.51257147 C 14.70328347 52.44517953 47.64780871 C 15.81574557 51.59716299 47.62316930 H 18.66568496 51.82077024 45.26125179 C 12.98139033 53.98290436 46.55533491 H 12.75529408 54.36404661 45.55257164 H 12.08896780 53.46553453 46.93551368 H 13.15416433 54.84218540 47.21880132 N 17.73026761 50.39050141 48.64328972 C 18.79051625 51.02344334 46.00415135 H 19.46499135 50.27800155 45.55248324 C 17.60824405 49.56137148 47.44774826 H 18.49493106 48.92306508 47.34419441 Br 21.34794991 52.78505824 45.54658664 C 18.81440774 51.31479622 48.52559268 C 19.31270563 51.93352291 49.67646293 H 18.85723041 51.70335003 50.63951637 C 20.39439670 52.79906372 49.59761657 H 20.77591833 53.26565863 50.50662029 C 21.04293396 53.07049107 48.38292505 C 20.51320463 52.44517953 47.24768780 C 19.40074252 51.59716299 47.27232721 H 16.55080314 51.82077024 49.63424473 C 22.23509776 53.98290436 48.34016160 H 22.46119402 54.36404661 49.34292487 H 23.12752030 53.46553453 47.95998283 H 22.06232377 54.84218540 47.67669519 NAME = C17H16Br2N2(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16Br2N2/c1-10-3-12-7-20-9-21(16(12)5-14(10)18)8-13-4-11(2)15(19)6-17(13)20/h3-6H,7-9H2,1-2H3 # SMILES : Brc1cc2N3CN(Cc2cc1C)c1c(C3)cc(c(c1)Br)C # Smarts: Unknown # Reference code: JEVYUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.91586968 11.97836866 26.49445302 N 18.08761442 13.90844462 26.61487482 H 17.37036235 15.59551326 24.70395096 C 17.62272391 14.80504213 27.68867312 H 16.70810985 14.37321865 28.12739122 H 17.33944172 15.76927655 27.24722783 H 21.29870733 12.43956798 26.34924009 C 18.73274549 12.75650243 27.24631506 Br 18.47900288 17.17999274 22.50680244 C 21.57222077 16.36926921 22.72219883 H 22.60650199 16.04241545 22.88165406 H 21.54552358 17.46696273 22.77440461 H 21.27948810 16.09552457 21.69843838 Br 22.09278404 15.79219156 31.89265264 N 20.01027274 13.12332913 27.85884297 C 18.97206607 14.53479790 25.68161249 C 18.44272706 15.40853700 24.72326879 C 19.27750278 16.00083267 23.78640468 C 20.65908202 15.74784906 23.73923205 C 21.15619219 14.87583273 24.71358144 H 22.23097839 14.67619337 24.72159216 C 20.35546153 14.27854758 25.68965464 C 20.96458244 13.40206865 26.77047072 H 21.85225895 13.88956073 27.19383406 C 19.83998182 14.21193213 28.77067855 C 20.84152663 14.47200099 29.71476625 H 21.72970114 13.84285795 29.73974446 C 20.68231634 15.50167372 30.63115241 C 19.53021364 16.30541433 30.67109353 C 18.55236918 16.02316786 29.71140271 H 17.65366500 16.64545740 29.69787705 C 18.68356543 15.01313309 28.75577010 C 19.33735119 17.41315178 31.66607520 H 19.35282551 17.03397607 32.69796016 H 18.37788614 17.91729441 31.50096428 H 20.13789983 18.16298068 31.59423342 NAME = C12H18Cl2N3O2P:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H18Cl2N3O2P/c13-4-7-17(8-5-14)20(18)16-12(3-9-19-20)11-2-1-6-15-10-11/h1-2,6,10,12H,3-5,7-9H2,(H,16,18)/t12-,20-/m1/s1 # SMILES : ClCCN([P@]1(=O)OCC[C@@H](N1)c1cccnc1)CCCl # Smarts: Unknown # Reference code: JEWFAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 10.55938039 8.16138954 15.22784873 N 9.26226506 11.19224269 12.85206670 C 10.17025728 10.36144453 13.64396927 C 9.46201354 9.10959527 14.15836320 C 9.16584781 10.94131975 11.41052395 C 10.25710600 11.67587339 10.63216495 H 10.54877528 10.94083126 14.49503997 H 11.04658616 10.07866853 13.04184425 H 9.15450877 8.44225206 13.34575746 H 8.58816610 9.38103101 14.75852887 H 9.24143571 9.85929146 11.23220920 H 8.18136031 11.27005869 11.05867613 H 11.25972166 11.43401732 11.00316736 P 8.59402291 12.57360723 13.49845678 O 9.88015118 13.43959402 13.95891201 O 7.66950429 13.24131678 12.55546856 N 7.98706234 12.07949829 14.99120960 C 7.96568038 12.96144349 16.17910682 C 9.30371328 13.70615703 16.30359173 C 9.68227583 14.41433713 15.01349919 C 7.67415147 12.13864033 17.41595727 C 8.36327327 10.95392257 17.70003062 H 7.10121273 11.58591915 14.88244295 H 7.16601869 13.71999240 16.08334840 H 9.22320583 14.43520382 17.12212409 H 10.10097110 12.99735805 16.57348790 H 8.91440095 15.14113357 14.70209152 H 10.10456004 12.75958407 10.67705559 H 6.13495527 13.47123208 18.14085144 H 9.11871508 10.57464232 17.01084731 N 6.40627617 11.90793183 19.46741365 C 6.70585737 12.55729648 18.33487269 C 8.06335586 10.26363899 18.87001595 C 7.08269858 10.78038316 19.72094443 H 8.57883377 9.33696173 19.12060314 H 6.82347127 10.26261031 20.64750197 H 10.63799023 14.94299868 15.10873189 NAME = C19H12O4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C19H12O4/c1-11-6-8-12(9-7-11)15-10-16(20)22-17-13-4-2-3-5-14(13)19(21)23-18(15)17/h2-10H,1H3 # SMILES : Cc1ccc(cc1)c1cc(=O)oc2c1oc(=O)c1c2cccc1 # Smarts: Unknown # Reference code: JEXTAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.46175799 44.00831512 48.57463978 C 51.28349747 44.20424342 52.31551549 C 50.94973194 44.32009992 50.97291574 H 50.00375809 44.75569439 50.65494431 H 51.60580226 42.18197605 43.28879746 H 52.21913355 42.80157976 41.05826463 H 50.59113044 44.55332648 53.08061698 O 52.39695567 43.55535945 47.63819221 O 55.13759056 42.31823745 49.67646025 O 57.12810159 41.42256610 49.13673549 C 53.58916979 42.98586772 47.99427178 C 53.95178459 42.85546823 49.31115641 C 53.07881817 43.30002244 50.36291598 C 53.40697398 43.18861210 51.72686898 C 52.51296343 43.63799397 52.68816356 C 51.83999581 43.87131112 49.98750435 C 56.08984877 41.87721667 48.71190640 C 55.68026961 42.02246085 47.33901018 C 54.47554991 42.55711900 46.94767542 C 54.13509224 42.69075374 45.51706817 C 52.86434780 42.36536505 45.01703531 C 52.59845981 42.44981874 43.65309273 C 53.57293509 42.87722589 42.74288855 C 54.83710033 43.21545851 43.24870777 C 55.11696181 43.11970208 44.60641991 C 53.28156846 42.97019304 41.27020947 H 54.36164666 42.74932360 52.00947940 H 56.38796532 41.65019542 46.60184894 H 52.08027044 42.03193989 45.69311141 H 55.61284284 43.56763347 42.56688952 H 56.10138923 43.40802865 44.97528938 H 53.85894889 42.22271024 40.70618533 H 53.55627621 43.95616971 40.87040842 H 52.76987987 43.54980281 53.74358837 NAME = C14H9N5O10:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H9N5O10/c20-15(21)9-3-1-8(12(5-9)17(24)25)2-4-11-13(18(26)27)6-10(16(22)23)7-14(11)19(28)29/h1,3,5-7H,2,4H2 # SMILES : O=N(=O)c1cc(ccc1CCc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: YAGHUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 122, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.55781461 35.80716976 30.00408840 O 5.29097463 36.25124532 32.47667737 O 5.38929477 35.80239701 34.61624986 O 9.31336248 33.55779293 36.35031012 O 11.20337516 34.38383699 35.62442769 N 13.28977256 34.82412262 30.11949210 N 5.87678496 35.86735448 33.48890731 N 9.99818854 34.14334261 35.51564115 C 12.34654030 35.49703424 32.88781192 H 12.27981177 35.92120505 33.89192456 H 12.01221211 36.26417025 32.18124674 C 11.40400603 34.26626611 32.80301042 H 11.73737932 33.50997835 33.52172950 H 11.45656918 33.81546284 31.80240792 C 9.97198764 34.66683081 33.04545880 C 9.21831978 35.12405103 31.95134359 H 9.69717166 35.16411869 30.97217751 C 7.89443763 35.52489715 32.07881469 H 7.32099606 35.88772867 31.22899235 C 7.29223825 35.44757108 33.33237361 C 7.97738186 34.97872750 34.44199474 H 7.48796638 34.90173387 35.40934060 C 9.31136390 34.61310637 34.28602995 O 14.03508322 36.43589169 35.24763722 O 14.62992715 34.40223237 35.81402292 O 18.58179961 33.78247441 32.70660615 O 18.08800152 33.59536428 30.58130752 N 14.43138899 35.29904039 35.00179908 N 17.81099845 33.84951485 31.75163615 C 14.74888892 34.98570802 33.58020459 C 16.05221415 34.56563959 33.34492709 H 16.77042367 34.46277227 34.15513822 C 16.41656352 34.27642997 32.03830077 C 15.50594214 34.35405647 30.99543072 H 15.79773883 34.08699256 29.98284226 C 14.21493428 34.77615883 31.28588350 C 13.77181066 35.12436309 32.57841775 NAME = C19H14FNO:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C19H14FNO/c20-17-11-13-18(14-12-17)21(22)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H # SMILES : Fc1ccc(cc1)N([C](c1ccccc1)c1ccccc1)[O] # Smarts: Unknown # Reference code: JIBFAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.70721276 32.34565917 41.22353965 H 34.17170139 33.59584179 40.36099528 H 35.01520255 31.55464044 41.51205530 H 40.35203604 32.41104525 36.95114743 H 42.77581919 32.93991768 37.22269388 C 39.42615127 33.08249249 41.42805090 N 39.81560189 32.97823756 42.70676866 O 41.00472333 32.72111952 43.10782480 C 40.38087280 33.02684868 40.31983641 C 39.89900649 32.70746742 39.03023478 C 40.75074677 32.67172291 37.93157123 C 42.10731334 32.96615739 38.08318460 C 42.59939019 33.28667871 39.34998334 C 41.75934752 33.30527161 40.45992021 C 37.97516155 33.21529830 41.14032030 C 37.49142704 34.34958415 40.46790392 C 36.13280755 34.48724087 40.19313370 C 37.06659660 32.20790462 41.49985060 C 38.86578810 33.18189064 43.79804740 C 38.22318997 34.40680403 43.96535817 C 37.37816238 34.59694468 45.05785201 C 37.20116299 33.54937414 45.95348575 C 37.85180585 32.32737204 45.80868932 C 38.70377921 32.15108958 44.72258632 F 36.37313876 33.72631870 47.01218893 H 38.84327789 32.47904711 38.89451166 H 43.65702024 33.51631085 39.48106116 H 42.15957154 33.52522481 41.44431084 H 38.19258516 35.12866041 40.16777039 H 37.43186545 31.31101274 41.99925551 H 38.37871575 35.20916776 43.24705333 H 37.69148768 31.53792493 46.54065938 H 39.25214394 31.22069266 44.58616861 H 35.77254517 35.37933570 39.68086372 H 36.86439619 35.54261714 45.21989218 NAME = C18H10N4O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C18H10N4O/c19-11-15(12-20)16(13-21)17(22-9-5-2-6-10-22)18(23)14-7-3-1-4-8-14/h1-10H # SMILES : N#CC(=C(C#N)C#N)[C](C(=O)c1ccccc1)N1C=C[CH]C=C1 # Smarts: Unknown # Reference code: JIBGUW10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.12621018 29.55061057 15.08800878 H 31.92843400 30.43848849 16.53778163 N 29.87006368 33.50168326 17.23873653 C 32.09290220 32.70482550 18.31887137 C 30.87043972 33.10690308 17.68556376 C 32.29613718 32.17225292 15.29469128 C 31.93960890 32.84587584 14.11844583 C 30.90956725 32.35801564 13.32105732 C 30.25159000 31.17500712 13.67082637 C 31.63932923 30.98138494 15.63744427 H 32.47024700 33.75833039 13.84941164 H 30.61587580 32.89994325 12.42244150 H 29.44608368 30.79387994 13.04348510 N 29.79268906 32.64978737 21.02527581 C 30.77419728 32.52136097 20.40613357 O 34.49169987 33.03453183 15.55272592 N 34.52163008 33.02711415 18.25082387 C 33.29132405 32.75672792 17.56220344 C 33.43360963 32.69563740 16.10793031 C 35.62620960 32.29168330 17.95775274 C 36.84905051 32.58617535 18.53319752 C 36.95427315 33.64646136 19.42945116 C 35.81284278 34.39866923 19.71637548 C 34.61775660 34.08255557 19.10561698 H 35.47184578 31.45907069 17.28098001 H 37.70616478 31.96548450 18.28303467 H 33.69989447 34.64142982 19.26416763 N 33.99863680 31.34760856 20.94776120 C 31.98248411 32.35452212 19.68361440 C 33.07595345 31.80338076 20.39310916 H 37.90594578 33.88200040 19.90211817 H 35.84279138 35.23983752 20.40490718 NAME = C13H14N2O3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H14N2O3/c16-12-10-7-4-8-14(10)13(17)11(15(12)18)9-5-2-1-3-6-9/h1-3,5-6,10-11,18H,4,7-8H2/t10-,11+/m0/s1 # SMILES : O=C1[C@@H]2CCCN2C(=O)[C@H](N1O)c1ccccc1 # Smarts: Unknown # Reference code: JIFNER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.08098198 36.80647374 42.17861129 H 44.69502293 34.83011739 35.08806366 N 43.02390892 39.76831492 38.42803957 C 41.81012042 39.51911522 38.96244152 O 40.80637479 40.13263636 38.56616471 C 41.78651284 38.44145593 40.02385592 C 40.93141822 38.76797367 41.25493726 C 41.50497540 37.81215769 42.31072084 C 43.01548726 37.79417105 42.02578442 N 43.10503368 38.16773099 40.60552903 C 44.29691994 38.41679987 40.01131467 O 45.38176309 38.22834715 40.55350107 C 44.21466169 38.95916889 38.56444217 C 44.33056557 37.82214198 37.55220406 C 45.55905617 37.16290136 37.41658323 C 45.68671682 36.08890831 36.53762165 C 44.59267879 35.66631986 35.77933993 C 43.37058730 36.32635162 35.90551899 C 43.23840578 37.39902535 36.78929540 H 41.39227113 37.52859965 39.53486603 H 41.28483823 38.12988243 43.33605375 H 41.09106000 39.81750747 41.54050242 H 43.57000140 38.53031509 42.62639949 H 43.47922483 36.81430301 42.19935105 H 45.07627839 39.63234257 38.46338970 H 46.41194277 37.48562128 38.01412749 H 46.64693242 35.58210438 36.44207657 H 42.51388236 36.01171201 35.30968871 H 42.28217435 37.91659077 36.86244862 O 43.03263739 40.67046583 37.35976815 H 42.06506471 40.90342315 37.33853990 NAME = C14H13NO5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13NO5/c1-19-11(16)7-9(14(18)20-2)12-13(17)8-5-3-4-6-10(8)15-12/h3-6,15H,7H2,1-2H3/b12-9- # SMILES : COC(=O)C/C(=C\1/Nc2c(C1=O)cccc2)/C(=O)OC # Smarts: Unknown # Reference code: JIPHEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.05916486 33.83883216 21.00584038 H 30.50285608 31.04852102 26.53306449 C 26.24339007 33.88307742 24.13343308 O 27.27484210 33.72709450 21.89122707 C 27.29727218 33.48710896 23.09212228 C 29.51770757 32.17203632 23.47254255 C 30.30010163 31.55154572 24.44577323 C 25.07309410 34.56551372 23.93311887 C 24.63485619 35.01208102 22.56998361 O 23.17437249 33.06500786 22.39726160 C 23.50420466 34.16469383 22.00764953 O 22.91874009 34.80648842 20.96323563 C 21.87158997 34.06627903 20.30450079 C 28.32234504 32.77236330 23.86470776 H 29.81908991 32.19450938 22.42532275 H 31.23909987 31.07311348 24.17193882 H 24.30833196 36.06004721 22.57789051 H 25.47311848 34.93031211 21.86373448 H 22.26183923 33.12650759 19.89441127 N 26.69860178 33.41782586 25.34074407 C 29.87938508 31.53944691 25.78551558 C 28.68367597 32.13748770 26.19364555 O 24.43757090 34.47528242 26.25301471 C 24.20657663 34.81896851 25.09308300 O 23.08368263 35.49973918 24.74830584 C 22.16226200 35.75225695 25.82445770 C 27.91109700 32.75543622 25.21245206 H 26.13193890 33.55427679 26.17895549 H 28.37143941 32.11831523 27.23715004 H 21.33411026 36.30499210 25.37283355 H 22.63989664 36.34693433 26.61303577 H 21.80642963 34.80789417 26.25476841 NAME = C9H22N2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C9H22N2S/c1-8(2,3)10-12(7)11-9(4,5)6/h10H,1-7H3 # SMILES : C[S]([N]C(C)(C)C)NC(C)(C)C # Smarts: Unknown # Reference code: JIQZOY01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.98940968 28.01747572 35.32720475 H 24.44544612 27.57297662 36.12095091 H 25.94469594 27.69431270 37.11256636 H 27.86400874 28.69513380 38.62817314 H 26.21063571 28.94154544 39.24555456 C 23.92889792 31.50442585 34.82873022 C 23.10045074 31.27960836 33.55310885 H 22.34624850 30.49861474 33.71864211 H 22.58904947 32.20237721 33.24402349 H 23.75391753 30.94930073 32.73516625 H 25.63801318 32.33850438 33.76936852 H 24.45910298 33.56873821 34.29867158 S 25.04198660 29.84379413 36.51827472 N 26.62351821 30.46451626 36.88716812 H 27.34690765 30.06898279 36.28083669 N 24.63966930 30.21842988 35.04392828 C 27.07557470 30.70889481 38.27786824 C 28.45707461 31.37094126 38.15788246 H 28.39311871 32.29227472 37.56510290 H 28.85347878 31.62064372 39.15151624 H 29.17791820 30.69727789 37.67113399 C 27.19216624 29.41756024 39.11346276 H 27.59419918 29.63027704 40.11429494 C 26.09504716 31.68371000 38.94945318 H 25.09358277 31.24425964 39.04320947 H 26.01015673 32.60638054 38.36109027 H 26.44522128 31.94251277 39.95767471 C 22.98876950 31.91150389 35.97883660 H 22.42351217 32.81524803 35.71128948 H 22.26783568 31.11103127 36.19784916 H 23.54307317 32.13338225 36.90226493 C 24.95633411 32.62830635 34.57973743 H 25.56215620 32.80966595 35.47756354 NAME = C16H16S4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H16S4/c17-15(19-13-8-4-5-9-13)10-16-18-11-14(20-16)12-6-2-1-3-7-12/h1-3,6-7,10-11,13H,4-5,8-9H2/b16-10+ # SMILES : S=C(/C=C/1\SC=C(S1)c1ccccc1)SC1CCCC1 # Smarts: Unknown # Reference code: JITROU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.71382529 22.31330599 38.70284591 H 15.67548017 22.47184294 37.35659514 S 24.03174218 23.05042931 38.06128326 S 24.65038017 24.94446141 35.90492614 S 21.21569468 23.09155081 38.84226966 S 19.55863146 25.12900210 37.29027499 C 23.44120784 24.28424886 36.97007813 C 22.14352830 24.74295633 36.88656142 H 21.94240828 25.52311985 36.14742706 C 21.05922858 24.28197172 37.67819196 C 18.32164566 24.36896438 38.38470546 H 18.83855784 24.22414086 39.34236037 C 17.75160060 23.02234441 37.86269489 C 16.33331498 23.35052886 37.37604616 H 16.36693700 23.75763154 36.35285725 C 15.86911586 24.43845290 38.35320159 H 14.98891470 24.99481547 38.00524818 H 15.60731854 23.98271347 39.32115911 C 17.10972036 25.33467858 38.50458328 H 17.13366745 25.89708304 39.44594651 H 17.12805273 26.07620507 37.69112738 H 30.22746332 22.52568885 35.23238959 H 26.39597270 22.48717147 37.98264702 H 27.97863492 22.16571544 36.18935402 C 29.52087710 23.35450118 35.27336098 C 29.87634597 24.60399471 34.75915906 H 30.86281315 24.75699385 34.32253920 C 28.95589291 25.65203554 34.80113051 H 29.22254087 26.63076874 34.40282307 C 27.69407577 25.45711970 35.35882157 H 26.99160131 26.28989136 35.40758289 C 25.67833805 23.13219349 37.47871187 C 26.00579793 23.99508216 36.48863676 C 27.32692528 24.20598021 35.88492261 C 28.25829843 23.15339862 35.82346173 NAME = C18H14O7:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H14O7/c1-6-4-9(19)13-14(15(6)21)16(22)8-5-10(20)12(18(24)25-3)7(2)11(8)17(13)23/h4-5,19-21H,1-3H3 # SMILES : COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(C2=O)c(O)c(cc1O)C # Smarts: Unknown # Reference code: JIVXAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 52.99807636 52.02373604 45.03507058 O 53.16273205 51.57696422 42.57626034 O 50.65659916 56.35905145 41.60687418 O 50.76464335 57.59526841 49.21049485 O 52.14237716 53.75628721 49.52819820 C 51.15796961 55.49405506 48.14275587 C 51.84458617 54.25224290 48.32453416 C 52.23336069 53.50890759 47.20839147 C 52.40119003 53.10877518 44.80506298 C 52.53553887 52.73783487 42.37646032 C 52.28878032 53.15427378 41.03370906 C 51.65583467 54.36450216 40.83134591 C 51.24616074 55.19834105 41.90139290 C 51.03007152 55.63574190 44.33015432 C 50.77472241 55.91578462 46.84221998 C 51.95566915 53.96679537 45.93289013 C 51.23682250 55.17850235 45.71912169 C 51.46632459 54.78454215 43.23291261 C 52.12432424 53.54521156 43.45961948 C 52.72742817 52.27647288 39.90204909 C 50.94160812 56.27557028 49.38121219 C 49.80985617 57.06077275 46.67083985 H 53.23351792 51.49868286 43.59602596 H 50.47612287 56.77681343 42.52574527 H 52.75720030 52.56519903 47.34437414 H 51.45618926 54.71777007 39.81906191 H 52.25524428 51.28600810 39.96841201 H 53.81191973 52.10095625 39.93984007 H 52.47540306 52.72364576 38.93434417 H 49.14017066 56.86829841 45.82947148 H 49.21988576 57.21622909 47.57639747 O 51.00195246 55.78061347 50.51500001 H 51.73141614 54.38435678 50.19721424 H 50.32815731 58.00104800 46.43817030 C 50.61224509 58.36842659 50.42188382 H 50.46913926 59.39773576 50.08379749 H 51.51050839 58.28493062 51.04480171 H 49.74344872 58.02182319 50.99372951 NAME = C17H15FN2O:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15FN2O/c1-13(14-8-4-2-5-9-14)20-16(21)17(18,12-19)15-10-6-3-7-11-15/h2-11,13H,1H3,(H,20,21)/t13-,17-/m1/s1 # SMILES : N#C[C@](C(=O)N[C@@H](c1ccccc1)C)(c1ccccc1)F # Smarts: Unknown # Reference code: JIXHON10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 25.15865137 31.68091992 27.82803725 C 24.95374039 30.90976703 30.00060020 C 22.94141861 31.67124752 28.74573598 C 22.43690914 31.98220049 27.47891463 C 21.07029863 31.86134722 27.22992802 C 20.20542681 31.44354419 28.24265156 C 20.71186832 31.14133117 29.50734606 C 22.07823461 31.25169941 29.76179466 C 24.66174810 33.32054008 29.57434746 H 23.11138786 32.30457347 26.68771092 H 20.68155707 32.09468562 26.23901602 H 19.13783115 31.35046834 28.04501467 H 20.04268861 30.81223945 30.30163884 H 25.72952833 33.70880779 27.88652640 O 24.21168579 33.62506044 30.66941265 H 22.47311047 31.01677597 30.74928848 N 25.33797422 34.12336104 28.72665527 C 24.88138559 36.47249447 28.15069725 H 25.31589336 35.64747406 30.08465244 H 23.80674965 36.30236946 28.28791333 H 25.10056065 37.51741648 28.40526766 H 25.11256422 36.32151480 27.08714122 N 25.39148761 30.14864092 30.76030270 C 25.66783373 35.51936196 29.05083181 C 27.18129961 35.68851083 29.04222033 C 27.92434921 35.09076350 30.07155962 C 29.31318722 35.18706635 30.09742533 C 29.98555893 35.88456805 29.09008150 C 29.25730446 36.48306512 28.06341496 C 27.86317177 36.38579092 28.03982577 H 31.07240214 35.96251161 29.10906630 H 29.77291104 37.03170735 27.27514698 H 27.31191068 36.86620209 27.23197223 H 27.40271816 34.54389501 30.85915709 H 29.87330599 34.71932745 30.90698970 NAME = C14H20Cl2O3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H20Cl2O3/c1-8-4-5-10(11(6-8)19-9(2)17)13(3)7-12(18)14(13,15)16/h8,10-11H,4-7H2,1-3H3/t8-,10-,11-,13+/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)[C@]1(C)CC(=O)C1(Cl)Cl # Smarts: Unknown # Reference code: JIZGUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.86220194 41.86923752 51.81386517 C 39.54130258 42.35250191 50.95296696 C 40.76113142 41.83042092 50.13389835 C 40.37094918 42.90760742 49.01794345 C 39.48746964 43.61755241 50.10740198 C 39.46393121 42.25820508 47.96592491 C 41.48055530 43.79566282 48.41235619 C 41.99363443 46.05117006 47.33006111 C 40.90338936 45.11659180 47.85964576 H 40.00754654 44.44152893 50.61700409 H 38.48662187 43.95149517 49.80915914 H 38.63545513 41.70898422 48.43233107 H 40.00749821 41.55304774 47.32762876 H 39.02287316 43.03464598 47.32692077 H 42.17144166 44.05342468 49.23220648 H 41.66292416 42.81172864 46.47653844 H 41.53509454 46.97201799 46.93878344 H 40.18997125 44.90124503 47.04723216 H 40.32896530 45.62541843 48.64620966 C 43.77133914 39.73733504 47.70443846 H 43.30970385 38.76958269 47.48430645 H 43.86394120 39.88414051 48.78433569 H 44.54226340 45.82020142 44.93935982 Cl 42.23110182 42.25037107 51.08553277 O 42.95255218 41.94616843 47.84684615 O 42.41224674 40.75390114 45.98155250 C 43.95876377 46.30072642 45.73676776 C 42.96369251 40.83267598 47.06128636 C 42.30900410 43.13286794 47.30614371 C 43.40213630 44.05627124 46.77066585 C 42.84373753 45.38388320 46.24213348 H 44.65454417 46.55968541 46.54897067 H 43.55198598 47.23920310 45.33499604 H 44.77689705 39.74059693 47.26008602 H 44.12407104 44.25387165 47.58109018 H 43.94904379 43.52762882 45.97595247 H 42.17739798 45.15420053 45.39048014 H 42.65071783 46.36058826 48.16162433 NAME = C15H20O4(3):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H20O4/c1-11(2)15(17)8-14(16)19-10-13(15)18-9-12-6-4-3-5-7-12/h3-7,11,13,17H,8-10H2,1-2H3/t13-,15+/m0/s1 # SMILES : CC([C@]1(O)CC(=O)OC[C@@H]1OCc1ccccc1)C # Smarts: Unknown # Reference code: JOCDAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.16703595 31.25254559 39.62681204 O 23.88651507 30.94788925 40.45402940 C 27.01288658 31.60954762 39.70888176 C 25.99133446 31.28948277 38.62960546 C 23.65707282 31.64860112 37.61446468 C 24.21117574 31.37397656 36.20849622 C 22.86639416 30.88000820 41.46084408 C 21.50113721 31.22559596 40.91909159 C 20.87913818 30.37392111 39.99523072 C 19.64958593 30.71134714 39.43498799 H 26.53430313 31.30659139 37.67643418 H 25.68849384 30.24469918 38.80050065 H 23.32089336 30.69063583 38.04034413 H 23.40417552 31.02666049 35.55008084 H 24.99301557 30.60447732 36.19806083 H 22.89827698 29.84041302 41.81304495 H 23.11417628 31.52913583 42.31908933 H 21.37367809 29.44474702 39.70813250 H 19.17614987 30.04058818 38.71798327 O 26.60614446 32.25239961 40.83583458 O 25.12301851 33.53653198 38.26650922 C 24.74584545 32.18250073 38.58987805 C 24.23324267 32.27310976 40.04184540 C 25.30693896 32.87846662 40.93137677 C 22.44681867 32.58619138 37.52395813 C 19.02209277 31.90846224 39.79209689 C 19.62691763 32.75958361 40.71658734 C 20.85978870 32.41647153 41.27713612 H 25.58872339 33.51920203 37.41581304 H 23.35744333 32.94143499 40.07472233 H 25.02748451 32.79047052 41.98950936 H 25.42680045 33.94270588 40.68719267 H 24.62251578 32.28449682 35.74372395 H 21.96348158 32.75291088 38.49330811 H 21.68712374 32.15319471 36.85992909 H 22.73567654 33.56503781 37.11843219 H 19.14132904 33.69313901 41.00044201 H 21.33176849 33.08302798 42.00154373 NAME = C14H12O2S2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12O2S2/c15-17-9-11-5-1-3-7-13(11)18(16)14-8-4-2-6-12(14)10-17/h1-8H,9-10H2/t17-,18- # SMILES : O=[S@@]1Cc2ccccc2[S@@](=O)c2c(C1)cccc2 # Smarts: Unknown # Reference code: JOCPOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 5.80085773 10.82840752 16.87378986 C 7.00430623 10.17430753 15.66404993 C 6.49277860 9.36194432 14.65492618 H 5.41796408 9.18028814 14.62404351 C 7.35528404 8.81375027 13.70830124 H 6.96128341 8.17206463 12.92063318 C 7.11141202 8.36647827 19.89143756 C 6.27279749 7.26470092 19.74182847 C 5.28517164 7.26549541 18.75409773 H 4.61298868 6.41469712 18.64583932 C 5.15883164 8.36360116 17.90632630 H 4.38762914 8.40754490 17.13659501 C 6.02693295 9.44397104 18.04482138 H 6.37836752 6.41083081 20.41040291 C 8.72196935 9.09449991 13.77367094 H 9.40412282 8.67130968 13.03691029 C 9.21486898 9.93658150 14.76741338 H 10.27822067 10.17938440 14.79508501 C 8.36644917 10.50732316 15.73019701 C 8.93383482 11.43785950 16.75162511 S 9.52578680 10.64234356 18.34692258 C 7.89498864 10.66452542 19.27850136 C 7.00129369 9.48886067 19.05438057 H 7.86002745 8.37520441 20.68511779 H 9.87104179 11.88471722 16.39690871 O 10.36711826 11.68652823 19.01208077 H 8.24767639 12.24485166 17.04042547 H 7.41894089 11.62795032 19.05352806 H 8.26105017 10.68718049 20.31259155 NAME = C14H16N2O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16N2O2/c1-10(17)16-12-7-3-2-6-11(12)14(18)15-9-5-4-8-13(15)16/h2-3,6-7,13H,4-5,8-9H2,1H3/t13-/m0/s1 # SMILES : CC(=O)N1[C@H]2CCCCN2C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: JODDAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.09621466 29.26125701 26.22345534 H 16.80692016 28.85099358 25.96318363 O 17.07502291 29.28506733 28.81853640 H 15.85913130 27.89798098 27.10969226 C 13.69822443 33.41734128 26.25134291 H 12.90119059 34.08419266 26.57825289 C 14.02932464 33.27018289 24.90772954 H 13.48450231 33.82414634 24.14438403 C 15.08310830 32.42604888 24.54759550 H 15.37560815 32.33130658 23.50195584 C 15.78577818 31.71482430 25.51822480 H 16.62997380 31.09187981 25.23056772 C 15.42048745 31.82326647 26.86595966 O 13.07976438 33.62675130 29.01000366 N 16.07338034 31.11541106 27.89888056 N 14.93523934 32.40499808 29.57456205 C 16.21826317 31.82164551 29.16737290 H 16.47455656 31.04061053 29.89728653 C 14.05495107 32.95477193 28.66897401 C 14.38912953 32.70674667 27.23631397 C 17.32154234 32.88653731 29.19043962 H 17.10242325 33.65914630 28.43628118 C 16.02661639 34.00232546 31.08161973 H 16.08714591 34.33055180 32.12943696 H 15.71160653 34.87626649 30.49010575 C 14.94972400 32.91626008 30.94477457 H 15.15356277 32.07405354 31.62488690 H 13.94998030 33.30729322 31.15930732 C 16.44401803 29.76643610 27.88284030 H 18.27744112 32.41622363 28.92046375 C 17.39556382 33.50337250 30.59665470 H 18.12726986 34.32336019 30.61001122 H 17.77380619 32.74004873 31.29744233 NAME = C16H19NOPS:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H19NOPS/c1-13-16(14-9-5-3-6-10-14)18-19(20,17(13)2)15-11-7-4-8-12-15/h3-13,16,19H,1-2H3/t13-,16-/m0/s1 # SMILES : C[C@H]1[C@H](O[P@@](N1C)([S])c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: JOFROL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.18614775 29.59118274 39.36861405 C 27.43874200 30.45046184 40.17864000 C 27.41473141 31.81966743 39.90848934 C 28.13488068 32.33281763 38.82974941 C 28.42427304 29.30326127 33.59675442 C 27.96405993 28.39408276 32.64337770 H 28.21085556 28.52238678 39.58151893 H 26.87823950 30.05101067 41.02399552 H 26.83519922 32.49211647 40.54075692 H 28.13425324 33.40021998 38.60778790 H 27.92376996 29.39760157 34.55921676 H 27.09984592 27.76872337 32.86782362 C 28.60128220 28.28631156 31.40642691 C 29.69812422 29.10213809 31.12091093 C 30.15342459 30.01623927 32.07008758 H 30.19402010 29.03380424 30.15268804 H 31.00316560 30.66130909 31.83849555 O 29.07904845 31.39062417 35.32965140 P 29.80237567 32.13604751 36.59693367 N 31.22745620 31.25005331 36.43081361 C 31.31577474 30.53649086 35.14894013 C 30.08702572 31.06659302 34.34100107 S 29.93837587 34.06907918 36.56928431 C 28.88061999 31.47476061 38.01347984 C 28.90617764 30.09985965 38.28988777 C 32.45287923 31.62653379 37.11329145 C 31.37020536 29.02081880 35.33740761 C 29.52662729 30.11721772 33.31823600 H 32.22622681 30.86597448 34.61803920 H 30.38624734 32.00464306 33.84340286 H 29.50010931 29.43378626 37.66561291 H 32.20795845 32.10831800 38.06724213 H 33.06309351 32.33302860 36.52424274 H 33.05608619 30.73381487 37.33338742 H 30.43126181 28.63750125 35.75733073 H 32.18545534 28.75638880 36.02363137 H 31.54727500 28.50835739 34.38307230 NAME = C15H15FO3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H15FO3/c1-15(2)7-11(17)13(12(18)8-15)14(19)9-3-5-10(16)6-4-9/h3-6,17H,7-8H2,1-2H3 # SMILES : Fc1ccc(cc1)C(=O)C1=C(O)CC(CC1=O)(C)C # Smarts: Unknown # Reference code: JOKREH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.11041806 25.70200091 26.68511597 C 22.53972542 27.77457202 25.69654159 C 22.76948373 29.28820711 25.84851006 C 22.36713093 29.76102435 27.25844001 C 21.92761965 30.03900395 24.80684731 H 21.52405522 27.47708342 25.99760390 H 22.63222793 27.48936934 24.63302117 H 21.29783531 29.58337280 27.43960884 H 22.92985983 29.24456824 28.04760656 H 20.85437379 29.84855222 24.95221864 H 22.18951859 29.73241895 23.78412134 H 22.55080630 30.83855746 27.36891957 H 22.08696173 31.12361543 24.88323194 C 25.23741980 28.69775576 26.41626132 O 26.39030419 29.09430820 26.56690975 C 24.75108978 27.39724194 26.91766106 C 24.26422395 29.54148427 25.59590961 C 25.53325797 26.49132963 27.75195167 O 25.18905651 25.27277910 27.83616053 C 26.69051164 26.90941539 28.57620219 C 27.72558731 25.98359446 28.78076486 C 28.80414927 26.29022008 29.60358585 C 28.81035479 27.52132982 30.25069527 F 29.84891963 27.82570462 31.06410010 C 27.78577368 28.45044096 30.09749461 C 26.73310500 28.14274226 29.24365138 H 23.94946322 25.25955093 27.18606121 H 24.49790429 29.33879455 24.53554587 H 27.67855486 25.01942991 28.27738152 H 29.62739886 25.59413044 29.75359186 H 27.82725183 29.39580158 30.63513611 H 25.92973041 28.86367839 29.11135330 H 24.53478662 30.59238626 25.76878303 NAME = C10H15N5O3S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H15N5O3S/c1-19-10-13-7(11)5-8(15-10)14-9-4(12-5)6(17)3(16)2-18-9/h3-4,6,9,12,16-17H,2H2,1H3,(H3,11,13,14,15)/t3-,4+,6-,9-/m0/s1 # SMILES : CSc1nc(N)c2c(n1)N[C@@H]1[C@H](N2)[C@@H](O)[C@H](CO1)O # Smarts: Unknown # Reference code: JONPOR10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.53449509 12.55448458 12.42124514 H 17.16605369 11.81827524 11.91318998 H 16.83607164 13.56431416 12.12419352 H 15.48337467 12.38840124 12.15628889 N 18.64844787 12.48764344 15.83092695 C 18.33817281 12.60716302 14.53370027 N 19.15405051 12.89069060 13.51572659 C 20.45201769 13.06648438 13.83498013 N 21.33261824 13.31137419 12.81087756 C 20.91456321 12.95253916 15.15284558 N 22.28864480 13.15418933 15.48855974 C 22.45303107 13.57222146 16.88394556 C 21.66888386 12.66380931 17.85811438 N 20.31318292 12.57722044 17.44587772 C 19.94652247 12.66121192 16.12450989 C 23.93500246 13.61312333 17.27490518 C 24.50754087 12.20105077 17.52431772 O 25.77388061 12.30024440 18.20051072 C 23.57763136 11.37940604 18.41878140 O 22.26247212 11.34174800 17.87216049 H 22.20294203 13.75865590 13.08194378 H 20.90792423 13.62835477 11.94680272 H 22.81889984 12.29625779 15.31075260 H 21.72018012 13.07496072 18.88162377 H 19.60155400 12.24838945 18.08842935 H 24.63067250 11.67437553 16.56233416 H 23.92589407 10.34192618 18.48332834 H 23.57178471 11.80725629 19.43866155 O 24.03812103 14.39604214 18.46012760 H 22.05897019 14.59594334 16.97843855 H 24.49680636 14.09079314 16.44754010 H 24.88222847 14.13692479 18.87444937 H 26.46196337 12.47997506 17.54116977 NAME = C16H14Cl4N2S2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H14Cl4N2S2/c1-11-3-7-13(8-4-11)21-22(14-9-5-12(2)6-10-14)24-16(19,20)15(17,18)23-21/h3-10H,1-2H3 # SMILES : ClC1(Cl)SN(c2ccc(cc2)C)N(SC1(Cl)Cl)c1ccc(cc1)C # Smarts: Unknown # Reference code: JONXOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 58.16450684 70.02485270 55.60980645 N 58.63574286 68.88416361 56.25789256 C 58.91217418 67.52751109 53.85848693 Cl 57.34304909 68.41644622 51.72570516 C 58.38029332 68.81374675 53.12798345 Cl 57.56475224 66.39808500 54.18063128 C 58.87588596 71.24465797 55.82859204 C 58.68099152 72.35469650 54.99879193 C 59.33388546 73.55154343 55.27505193 C 57.79723413 68.30628628 57.26051126 C 56.76984116 69.06920622 57.82585617 C 55.99023367 68.53334199 58.85044237 C 56.20259918 67.24181492 59.34175400 C 57.24251097 66.49887392 58.76492344 C 58.03188297 67.01290647 57.74180991 H 58.02495345 72.27705770 54.13415642 H 59.16890176 74.40199777 54.61141384 H 56.58309187 70.07985197 57.47062095 H 55.19416195 69.14632261 59.27602875 H 57.44148630 65.48637431 59.12021135 H 58.82584831 66.40849532 57.30783906 C 55.34253165 66.66091945 60.43239684 H 54.71462473 67.42976487 60.89928801 H 55.95057357 66.19697079 61.22137897 H 54.67329526 65.88043061 60.04006705 S 59.81616824 68.00978887 55.39833639 Cl 59.74909049 69.83155423 52.59394110 Cl 60.18534265 66.69270047 52.91932865 C 60.19471096 73.68856030 56.37297867 C 60.36975949 72.56892001 57.19233364 C 59.72511774 71.35978561 56.93476539 C 60.91661224 74.98222401 56.64146905 H 61.02673588 72.63562601 58.06101935 H 59.87682979 70.50963251 57.59562801 H 61.77287919 75.10934188 55.96162064 H 60.25803624 75.84928381 56.49648204 H 61.30376614 75.01982882 57.66736995 NAME = C28H29N3O3Si:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C28H29N3O3Si/c1-20(2)30-28(23-12-6-5-7-13-23)31(21(3)4)35(30,32-24-16-8-9-17-25(24)33-35)29-19-11-15-22-14-10-18-26(34-35)27(22)29/h5-21H,1-4H3 # SMILES : CC(N1[C](c2ccccc2)N([Si]231(Oc1c(O2)cccc1)Oc1c2N3C=C[CH]c2ccc1)C(C)C)C # Smarts: Unknown # Reference code: YALGUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.85961175 42.52854100 22.64458754 C 32.40721389 38.41091359 26.47842698 H 31.97426761 38.23120292 27.47038391 H 32.53400161 37.44408309 25.97414451 H 31.68898298 38.99850537 25.89002152 C 30.85744442 41.67621330 27.34797660 H 31.29689620 40.99928927 26.62031920 C 29.65476898 42.36582562 27.10297866 H 29.14719315 42.21728165 26.15161625 C 29.13060938 43.20823094 28.06507647 H 28.19708228 43.74280526 27.88397058 C 29.80747517 43.37830827 29.29635400 C 29.40472979 44.20835913 30.37010696 H 28.48574662 44.78780437 30.29258186 C 30.19273826 44.27105583 31.50806840 H 29.87879013 44.91181013 32.33262976 C 31.01267250 42.64156376 29.44695728 H 31.41333733 37.26143596 30.75760080 N 31.51647242 41.82237452 28.49137974 O 32.21290780 39.61277657 29.64076901 H 32.98780959 35.74930739 31.99495956 H 35.37308297 36.37865580 32.25990674 C 34.56379865 42.03761522 24.72197748 C 35.34153196 42.28564796 23.59136242 C 36.73394057 42.22130464 23.67241910 H 37.34064258 42.41190994 22.78747257 C 37.34863674 41.91183236 24.88736063 H 38.43506255 41.85769146 24.95229382 C 34.35762040 41.45955506 27.14559575 C 35.17767258 41.73163908 25.94265909 C 36.57483275 41.67051888 26.02189651 H 37.04504644 41.42681519 26.97461923 C 34.81361454 43.58878511 28.34611358 H 35.45975836 43.75323544 27.46850098 C 35.67822119 43.67890465 29.60671508 H 35.07597411 43.48903901 30.50405252 H 36.13117234 44.67607852 29.69022904 H 36.47873406 42.92913900 29.58047068 C 33.71481403 44.65954727 28.31629268 H 33.07581147 44.53976155 27.43113726 H 34.16423149 45.66136070 28.28118650 H 33.07952560 44.61023417 29.20934153 C 33.75598029 39.12420057 26.59661989 H 34.09235788 39.40008331 25.58303124 C 34.82395187 38.20559684 27.20723726 H 35.77052005 38.74346315 27.34556564 H 35.00577478 37.35002262 26.54210275 H 34.51135670 37.81901053 28.18533338 C 31.39318353 43.54158705 31.65080643 H 31.98886848 43.61825229 32.55886661 C 31.82073730 42.71608310 30.61676297 C 32.94747514 38.71308372 30.35142518 C 32.46392167 37.52395218 30.88155898 C 33.35299685 36.68493923 31.57186927 C 34.69428535 37.03924679 31.72058353 C 35.18394337 38.23929557 31.18192972 H 36.23042407 38.52493425 31.28678266 C 34.30576547 39.07127624 30.49743731 N 34.26129139 42.24495156 28.21442152 N 33.61291686 40.37319337 27.35217857 O 32.93118505 42.00338692 30.60236190 O 34.63774895 40.24290700 29.89959442 Si 33.22277034 40.95845603 29.17022598 NAME = C7H7N3O:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H7N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5H,(H2,8,11)/b10-9+ # SMILES : NC(=O)[N][N]c1ccccc1 # Smarts: Unknown # Reference code: JUBLAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.50675706 26.81719536 37.20032939 C 38.75235058 29.98714059 36.97354936 C 37.85568063 28.92960090 36.81184189 H 38.50256828 30.97604907 36.58887263 H 36.90637898 29.08940516 36.30163500 N 39.61602197 26.13967945 38.41959557 N 40.70703133 25.94354270 39.00438229 C 39.40131227 27.46387081 37.96233031 C 40.30454116 28.52947345 38.12510981 H 41.24767897 28.34945858 38.63799597 H 42.64741179 25.21916722 40.13961651 O 40.02128972 23.64760565 39.28486517 N 42.04155681 24.41340302 40.06014188 C 40.83418240 24.53452330 39.44221414 H 42.32323139 23.51877103 40.43620259 C 39.97454016 29.78400909 37.63001462 H 40.66802595 30.61631966 37.75179391 NAME = C12H16N2O3S2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C12H16N2O3S2/c13-9-11-12(10-14)19-8-6-17-4-2-15-1-3-16-5-7-18-11/h1-8H2/b12-11- # SMILES : N#C/C/1=C(\C#N)/SCCOCCOCCOCCS1 # Smarts: Unknown # Reference code: JUDRIJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.45840518 42.62986240 47.28535271 C 34.74648545 41.89654571 49.19808724 H 35.83207780 42.08339908 49.07461393 H 34.19967329 42.68832033 48.65259783 C 34.40057381 40.54792803 48.60907286 H 34.91648044 40.41905512 47.63819588 H 34.74873995 39.75147715 49.29296382 C 32.50974190 39.16740455 48.22249444 H 32.81442808 38.49869715 49.05065748 H 32.91294174 38.74131928 47.27987712 C 30.99503233 39.22411866 48.11183571 H 30.59250261 38.22010677 47.92279062 H 30.67967947 39.87707028 47.28746093 C 30.37557424 42.15004671 48.34606641 S 30.15079029 39.75081807 49.64218913 S 29.89378974 41.42463923 52.29759418 O 32.59576202 43.06548302 52.55031336 O 34.38908918 41.89255383 50.57055354 N 30.12283731 44.81616890 50.75419187 C 30.28341421 41.50315725 49.60206452 C 30.17121604 42.23454217 50.76238767 C 30.47067422 42.63999933 53.53142339 H 30.10359122 43.63576817 53.25019179 H 29.95964490 42.33819477 54.45530906 C 31.97535649 42.64659560 53.74498847 H 32.20628913 43.34031869 54.58050175 H 32.33125871 41.63953166 54.03652648 C 34.01497564 43.06385434 52.60613243 H 34.38244680 42.13359692 53.07820415 H 34.37993942 43.92144916 53.20338715 C 34.55467594 43.15417471 51.19687450 H 34.00973541 43.94157221 50.64324694 H 35.62536767 43.43895333 51.23137347 C 30.14565692 43.64961797 50.72521953 NAME = C13H13NOS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H13NOS/c1-2-3-9-14-12(10-16-13(14)15)11-7-5-4-6-8-11/h2-9,12H,1,10H2/b9-3-/t12-/m1/s1 # SMILES : C=C/C=C\N1C(=O)SC[C@@H]1c1ccccc1 # Smarts: Unknown # Reference code: OHUVIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.45023025 21.83431484 30.57223217 C 19.55633183 21.46915588 31.91277212 H 20.46863344 22.67861742 28.86448293 H 18.50675398 21.69442651 30.04482737 H 18.69046098 21.04670231 32.42776992 C 19.82639441 24.24817304 34.56398425 H 19.89591310 21.48407659 34.56734752 H 19.49844622 23.45994311 33.88618506 C 19.04325123 25.33869821 34.67762024 H 18.10983514 25.42595264 34.12438758 H 19.31734557 26.17414748 35.32411739 C 21.85287936 22.20549117 31.94370233 C 21.74765681 22.57186637 30.60062246 H 22.60813081 23.00776898 30.09350700 S 22.77775785 19.35050363 34.30960158 C 23.09088304 20.99657664 34.94140147 N 21.94124982 21.79053065 34.80762016 C 20.83204943 21.20085690 34.06356436 C 20.99359399 19.66897127 34.20063763 O 24.15031956 21.36549566 35.40372180 C 21.97836203 23.08101885 35.32817932 C 21.08787534 24.10243572 35.25551775 C 20.75910433 21.64744630 32.60910294 H 20.57934546 19.15301677 33.32904356 H 20.50477643 19.29899498 35.11050530 H 22.90330368 23.23260719 35.88309553 H 22.78993997 22.36585555 32.47511293 H 21.40099613 24.98273925 35.82239840 NAME = C14H13N5:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H13N5/c1-18(2)11-6-4-10(5-7-11)14-17-12(8-15)13(9-16)19(14)3/h4-7H,1-3H3 # SMILES : N#Cc1c(C#N)nc(n1C)c1ccc(cc1)N(C)C # Smarts: Unknown # Reference code: KACKUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 29.87930754 30.67334749 26.28943490 N 29.30875070 28.50996991 26.18918874 C 29.59811919 29.52663574 27.00605094 C 29.38967778 29.00397523 24.92177137 C 29.13968375 28.21820555 23.76800411 C 29.73833869 30.35688588 24.94811837 N 28.93965580 27.58407938 22.81197360 N 30.12912822 32.07650295 23.07579797 C 29.94570807 31.28836025 23.91752327 C 30.36025944 31.96039471 26.77461507 H 31.00083560 32.41123940 26.00933746 H 29.52661567 32.64357544 26.98227647 C 30.00808846 27.96464180 30.38734814 H 30.29441967 26.98619124 30.76465488 C 29.62834106 29.40320508 28.45794527 C 29.26066411 30.24113997 30.71710600 H 28.93329685 31.05973500 31.35286358 C 29.98889508 28.16356233 29.01842031 H 30.25138382 27.34490572 28.35005105 C 29.24997669 30.42791386 29.34258831 H 28.89048198 31.38265884 28.96135545 C 29.66230972 29.00699318 31.28533831 N 29.71002241 28.82526081 32.64814597 C 29.97225068 27.50736091 33.19906697 H 30.03033839 27.58316748 34.28899148 H 30.93360196 27.10992358 32.84199627 H 29.18275657 26.77775160 32.94692770 H 30.94072642 31.80576540 27.68929391 C 29.22322667 29.86285529 33.53866378 H 29.42077250 29.56584605 34.57302295 H 29.74395302 30.81536814 33.36140253 NAME = C12H14F6NO5P:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C12H14F6NO5P/c1-8(2)9(3,4)24-25(23-8)10(12(16,17)18,21-7(20)19-25)5-6(22-25)11(13,14)15/h5H,1-4H3,(H,19,20)/t10-/m0/s1 # SMILES : O=C1O[C@@]2(P3(N1)(OC(=C2)C(F)(F)F)OC(C(O3)(C)C)(C)C)C(F)(F)F # Smarts: Unknown # Reference code: KAKXID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 17.98968620 16.24786270 19.26145406 F 19.72559022 17.50954493 18.87171050 F 17.91148708 17.70962536 17.65046816 O 18.26248261 18.06216987 21.20577677 O 18.91243677 20.17923206 18.24664714 N 19.16522586 20.15332175 21.21038644 C 15.87226524 19.84970709 19.83562966 C 19.03273715 18.95229507 21.89485465 C 17.80908969 18.53449933 19.90635694 C 14.43441387 20.29983608 19.77338445 C 16.31983391 18.59082344 19.86087329 C 18.37175747 17.50354837 18.90460245 H 15.67867643 17.71503047 19.85163009 H 21.38177445 19.99117918 17.56854569 H 19.80786329 20.39282191 15.71075928 O 19.51519789 18.69269610 22.96779651 P 18.37075371 20.41351094 19.75063610 F 14.20572130 21.03455334 18.65384511 F 14.11269549 21.07436796 20.83728153 O 16.75523999 20.89141285 19.85064968 O 18.87889032 21.99724457 19.77019518 C 19.67473583 21.29510490 17.66693784 C 19.12069194 22.54130662 18.44743830 C 21.14917038 20.99559873 17.94220227 C 19.39174898 21.29686448 16.17164902 C 20.13265591 23.67165763 18.60255265 C 17.80886136 23.09278567 17.87372391 H 19.67771795 20.89388859 21.67594334 H 21.37793333 21.01945140 19.01498967 H 21.80288157 21.71232070 17.42995244 H 18.31750054 21.32447931 15.96201702 H 19.86387346 22.16778193 15.69769600 H 19.67144399 24.50794545 19.14212862 H 20.45390687 24.04085634 17.61946254 H 21.01692613 23.34991487 19.16287283 H 17.37073708 23.78145846 18.60595305 H 17.06996515 22.30893762 17.67277706 H 17.98912932 23.64869704 16.94495054 NAME = C16H10N4OS3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H10N4OS3/c21-24-18-13(11-7-3-1-4-8-11)15(19-24)17-16-14(22-20-23-16)12-9-5-2-6-10-12/h1-10H/t24-/m1/s1 # SMILES : O=[s@@]1nc(c(n1)[N]C1=C(S[N]S1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: KAMYAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.85711788 36.80711709 39.19433696 S 30.22954043 36.25270412 37.68208230 O 31.33449614 35.98565585 36.74468020 N 29.47304833 37.76239887 37.28092608 S 32.68767133 37.55250312 43.63931628 N 32.86682852 36.28489687 42.67418900 S 32.06905519 36.40452515 41.21847678 C 31.34067289 38.02351964 41.47021167 C 29.53043660 38.55435676 38.30751864 C 28.87205967 39.87154369 38.29300153 C 28.54468897 40.44474277 37.04955180 C 27.91330072 41.68133899 36.98863173 C 27.58729571 42.36235631 38.16603804 C 27.89930361 41.79753068 39.40332302 C 28.54257132 40.56301298 39.47262554 H 28.80048396 39.90266835 36.14039117 H 27.67355935 42.11931486 36.01994978 H 27.09070212 43.33152977 38.11627740 H 27.64078661 42.31977986 40.32460664 H 28.79363046 40.12950956 40.43698477 C 31.66946270 38.56512505 42.74114659 N 30.56446519 38.65003866 40.59518863 C 31.21654013 39.84856702 43.28430389 C 31.05725084 40.97116972 42.44975337 C 30.64523906 42.18821547 42.98537402 C 30.38695795 42.31118820 44.35238099 C 30.54088313 41.20315370 45.18814530 C 30.94744131 39.98118003 44.66013730 H 31.25530162 40.87890037 41.38505356 H 30.52806298 43.04867503 42.32682667 H 30.06099247 43.26559852 44.76496566 H 30.32908453 41.28610743 46.25370025 H 31.02774089 39.11141313 45.31346171 NAME = C11H13N7:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H13N7/c1-11(2)16-9(12)15-10-14-8(17-18(10)11)7-3-5-13-6-4-7/h3-6H,1-2H3,(H3,12,14,15,16,17) # SMILES : N[C]1NC(C)(C)n2c(=N1)[n]c(n2)c1ccncc1 # Smarts: Unknown # Reference code: KANMET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.02973334 32.34500545 28.25023554 H 35.47086006 32.44517899 29.15552277 N 33.56579415 34.87824406 28.29501804 N 33.95790687 36.71527237 29.63867832 N 33.94050456 37.99886825 30.06602958 N 35.14054859 34.66530685 30.05780689 C 34.49629857 34.18556893 29.02689473 C 32.94281578 36.12597003 28.76590911 C 34.92654562 35.99642059 30.28975627 C 34.94523023 38.00325131 30.95555237 C 32.66569559 37.03955501 27.57349080 H 31.93915308 36.56742088 26.89812723 H 32.24719907 37.98901119 27.92267413 H 33.59236482 37.24730599 27.02567651 C 31.66681678 35.83744006 29.57595170 H 31.89462507 35.16443191 30.41197833 H 31.25691198 36.77081631 29.98034077 H 30.91032677 35.36329483 28.93713759 H 33.35291984 34.57293175 27.35351286 C 34.67894945 40.43790213 31.48095918 H 33.86264653 40.51470653 30.76431829 N 35.57419430 36.80041758 31.12790193 H 36.90672600 38.24943064 32.80333175 N 36.09227001 41.53042684 33.10849186 C 35.33061290 39.21275090 31.68335774 C 35.09435575 41.54836459 32.21006133 H 34.59888983 42.51219906 32.06686873 C 36.37428041 39.18076701 32.61765968 C 36.70854668 40.35293921 33.29262913 H 37.51970378 40.34834288 34.02530075 NAME = C18H15NO:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H15NO/c1-20-18-12-11-14(16-9-5-6-10-17(16)18)13-19-15-7-3-2-4-8-15/h2-13H,1H3/b19-13+ # SMILES : COc1ccc(c2c1cccc2)/C=N/c1ccccc1 # Smarts: Unknown # Reference code: KAPDIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.70474958 33.17818784 30.36970837 C 34.47035339 32.76182911 29.85023610 C 31.98236020 32.04214808 28.74938135 H 36.24961639 32.49559652 31.02414875 H 34.08856657 31.77725578 30.10859323 H 31.03283031 32.01925095 28.20631695 H 31.79103935 31.92221488 29.82686556 H 32.62604427 31.22173222 28.39641929 N 38.24261835 35.76253786 30.66181811 C 36.26836345 34.42008036 30.09326706 C 33.76128828 33.61353719 29.01905186 C 34.28279314 34.90794255 28.68807717 C 33.56214317 35.77832231 27.83612548 C 34.06395156 37.02234472 27.51367106 C 35.30590982 37.43302288 28.03432675 C 36.03052204 36.60431675 28.86914653 C 35.54742335 35.31989340 29.22545972 C 39.50243869 35.81900149 31.26693395 C 40.43922905 34.77052131 31.18566884 C 37.55426099 34.67532927 30.72648278 H 32.60476360 35.44734988 27.43950448 H 33.50009513 37.68410707 26.85617194 H 35.70270955 38.41545620 27.77705357 H 36.98817389 36.91940640 29.27567865 H 40.19008916 33.87203427 30.62049655 H 37.92308210 33.82262592 31.32913496 C 39.86771740 37.00236417 31.93405609 H 39.14648128 37.81825911 31.97369097 C 41.69326007 34.89852840 31.78084760 H 42.41344623 34.08388779 31.69730094 C 41.11473359 37.11476770 32.54125832 C 42.03515829 36.06453988 32.46855316 H 41.37636220 38.03297828 33.06775350 H 43.01726906 36.16163811 32.93041428 NAME = C14H10BrN3O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H10BrN3O2/c1-8(19)5-14(9(6-16)7-17)11-4-10(15)2-3-12(11)18-13(14)20/h2-4,9H,5H2,1H3,(H,18,20)/t14-/m1/s1 # SMILES : N#CC([C@@]1(CC(=O)C)C(=O)Nc2c1cc(Br)cc2)C#N # Smarts: Unknown # Reference code: KAPZAE01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.03933255 15.63756113 16.20999300 N 12.22310823 12.77848402 14.78724317 C 13.35087340 13.57638537 14.79950559 C 13.89734947 13.54455693 16.26758394 C 12.77905248 12.84065712 17.00701140 C 12.58563443 12.61448225 18.36236942 H 13.30150704 12.95442780 19.10791876 C 11.43206532 11.92630493 18.75625095 C 10.49490732 11.47579774 17.82785772 H 9.60790960 10.94478918 18.16715823 C 10.68626800 11.71261349 16.46233824 H 9.94694455 11.37571212 15.73685100 C 11.82895102 12.39808797 16.07078474 H 14.88248107 11.63906220 15.83071749 C 14.26441215 14.94506327 16.76142932 H 14.70776771 14.90449620 17.76871825 H 15.04443193 15.36970173 16.10577116 C 13.09318656 15.91907531 16.75257131 H 11.63948454 12.71177844 13.96071368 Br 11.13800857 11.60567531 20.61058535 C 13.32171547 17.24021302 17.44577386 H 12.51459883 17.93688449 17.20132151 H 14.29460627 17.67233387 17.17404479 H 13.33869277 17.07797832 18.53465043 N 17.14793427 13.55481511 14.76214645 N 16.08128203 12.23737966 18.68068466 C 15.18366043 12.61858936 16.23970136 C 16.26698982 13.14737356 15.39840885 C 15.69924686 12.39286429 17.59540168 NAME = C17H15N3O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H15N3O3/c1-4-9-18-14-13(16(22)20(3)17(14)23)12-10-7-5-6-8-11(10)19(2)15(12)21/h1,5-8,12,18H,9H2,2-3H3/t12-/m1/s1 # SMILES : C#CCNC1=C(C(=O)N(C1=O)C)[C@@H]1C(=O)N(c2c1cccc2)C # Smarts: Unknown # Reference code: KARKUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.99986633 33.90884364 24.74055204 H 14.69026944 34.43827442 24.47497797 C 17.10933768 34.97031615 29.59554469 H 17.56305731 34.17776508 29.03819686 C 12.54961336 36.21760776 26.39140060 C 11.23380688 36.20143248 25.93787619 H 10.94129805 35.63297424 25.05616670 C 10.29110061 36.95404414 26.65079739 H 9.25436057 36.96050208 26.31465036 C 12.92751906 36.95621578 27.52497503 C 14.40791376 36.76292079 27.75408751 C 14.82265844 35.86275321 26.55838491 C 15.21584134 38.01690760 27.85021216 C 15.33276587 38.91317118 26.68534500 H 13.33757966 35.38451231 23.78387873 C 16.51728873 41.10604412 26.17926296 H 16.03844365 40.91306756 25.21331062 H 16.17176630 42.06888199 26.57696196 H 17.60636858 41.14815026 26.04903082 N 13.66399702 35.56863495 25.85253757 N 16.14760516 40.02306589 27.06369854 O 15.93904130 35.45073704 26.29572878 O 14.85144678 38.78140410 25.57362095 C 10.65655016 37.69839004 27.77319798 H 9.90588930 38.28157976 28.30503868 C 11.98870913 37.70359618 28.21448768 H 12.28304653 38.29735320 29.08118820 H 14.58004046 36.14174156 28.64584379 C 15.93990959 38.57928995 28.86145514 C 16.55798080 39.87202782 28.36151442 C 15.93151608 37.02699452 30.82157119 H 16.24680341 37.13424191 31.86835057 H 14.84035929 36.86278672 30.84474047 C 16.58736019 35.87518954 30.20347094 N 16.21858441 38.28685527 30.14883188 O 17.28476325 40.60754655 29.01495185 H 16.90972856 38.91068517 30.56259034 NAME = C14H18O4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H18O4/c1-2-18-14(17)12-10-5-7-3-9(13(15)16)4-8(7)6-11(10)12/h9-12H,2-6H2,1H3,(H,15,16)/t9-,10-,11+,12+ # SMILES : CCOC(=O)[C@@H]1[C@@H]2[C@H]1CC1=C(C2)C[C@@H](C1)C(=O)O # Smarts: Unknown # Reference code: KASGOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.64967819 44.45177969 47.06919556 H 38.68851441 44.34392680 46.56605137 C 43.95269435 44.03783711 47.77906085 H 44.43225753 43.22994023 47.19837722 C 42.46430739 44.04375080 47.55342885 C 41.56842857 42.93792018 48.01365304 H 41.78333675 42.02917426 47.42316601 C 40.09468875 43.26968314 47.87279306 H 39.41353721 42.41839397 47.87515362 H 47.56427386 45.28916202 46.80086960 H 44.23384152 43.87199078 48.82953634 H 41.80010463 42.66541300 49.05844384 C 38.19264498 44.39779179 49.19140163 H 36.58695917 44.08333452 51.26066663 O 37.26320208 43.74477050 48.74978039 C 40.66240315 45.34491863 46.37784742 H 40.39344996 46.40699889 46.51614790 H 40.60155378 45.17163298 45.28850404 C 42.06668448 45.10295608 46.82997578 C 43.22001069 45.98875616 46.44082294 H 43.44027573 45.90572218 45.36320297 H 43.02703370 47.05385377 46.64186929 C 44.40052818 45.45133173 47.28041994 H 44.56397681 46.08765760 48.15977887 C 45.70322587 45.36616100 46.52042566 O 46.77562123 45.39973098 47.36711967 O 45.83060944 45.24218540 45.31978141 H 40.25479690 45.12559205 49.11928845 C 36.83150833 45.12338260 51.00170907 H 36.06035045 45.47813417 50.30314006 C 36.94178065 46.00580405 52.22644719 H 37.18785820 47.03913646 51.95000124 H 35.98452353 46.01458544 52.76458408 H 37.71592189 45.63804510 52.91217161 O 38.11596159 45.14547021 50.32721509 NAME = C14H10ClN3O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H10ClN3O4/c15-10-3-5-11(6-4-10)16-14(20)17-13(19)9-1-7-12(8-2-9)18(21)22/h1-8H,(H2,16,17,19,20) # SMILES : O=C(NC(=O)c1ccc(cc1)N(=O)=O)Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: KATFAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.48787131 12.35616273 27.63807943 C 15.67428757 13.10481520 29.48005112 H 14.74377664 13.44031508 29.02642184 C 15.89273471 13.28299610 30.84693879 Cl 14.66845658 14.04503362 31.82308375 N 24.04489978 8.02405708 22.55308352 O 25.24650498 8.08076085 22.81601527 O 23.56097233 7.50843910 21.54548790 C 21.73599814 8.58986148 23.26258018 H 21.38257533 8.12340262 22.34610768 N 18.79182099 11.45650859 28.42697556 H 18.54703478 11.35690744 27.43090967 N 20.71704823 10.41839392 27.61359856 H 21.60534805 10.01624054 27.89555429 O 20.56493620 10.92027903 29.83498175 O 19.23903666 10.72140778 25.88203684 C 20.01728044 10.95775005 28.74242423 C 20.33919343 10.33879021 26.29398121 C 17.85917292 12.06025748 29.28483430 C 17.08251048 12.85550466 31.43410813 H 17.24253959 12.99913707 32.50108908 C 18.06737425 12.24467481 30.66040135 H 18.99485144 11.90998661 31.11521948 C 21.34795523 9.73986430 25.36076114 C 20.86174484 9.15894546 24.18047106 H 19.78847167 9.16389295 23.99905001 C 23.10251229 8.62553810 23.53159004 C 23.61648434 9.21358742 24.68387513 H 24.69216623 9.23404953 24.84105896 C 22.73014575 9.76885895 25.60147944 H 23.13603113 10.25745971 26.48750888 NAME = C14H12N2O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12N2O2/c1-11-5-7-13(8-6-11)15-10-12-3-2-4-14(9-12)16(17)18/h2-10H,1H3/b15-10+ # SMILES : Cc1ccc(cc1)/N=C/c1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: KATNID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.39074185 20.80783075 30.19625596 N 29.27988897 23.79511521 28.35329031 H 29.68012774 19.21544355 27.92917429 C 29.59362043 21.35636725 28.08523385 H 30.47014995 21.50450229 27.45388103 C 30.51963866 24.11973575 28.30435800 C 30.95646802 25.48254399 27.99164078 C 32.32757422 25.78748063 27.97437525 H 33.05007911 24.99989971 28.19402517 C 27.49296322 18.44254907 29.38431511 H 27.32096831 18.27975258 30.45761333 H 28.20850023 17.68693372 29.03798617 C 27.98950399 19.83730599 29.11465444 C 29.13725620 20.06628210 28.34460489 C 28.89871611 22.46994968 28.58969162 C 27.72430108 22.24837492 29.33049418 H 27.17250313 23.11321440 29.69741160 C 27.29457979 20.95602497 29.60270400 H 31.32619890 23.39301306 28.51406342 O 29.95471984 29.96488975 26.87002151 O 28.31649318 28.54688257 27.15526205 N 29.51046241 28.84388034 27.12626044 C 32.77253374 27.07682560 27.68150526 H 33.83903405 27.29774384 27.67159897 C 31.85531895 28.08628960 27.40157798 H 32.16510437 29.10217191 27.16929089 C 30.49491362 27.77037471 27.42303826 C 30.02793172 26.49717706 27.70892016 H 28.96178745 26.28298731 27.71682002 NAME = C12H11N:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H11N/c1-10-7-8-12(13-9-10)11-5-3-2-4-6-11/h2-9H,1H3 # SMILES : Cc1ccc(nc1)c1ccccc1 # Smarts: Unknown # Reference code: YEMXEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.51112121 41.98101429 39.66305835 C 36.44109886 41.74589010 38.69300562 C 36.05038237 42.33302204 37.38874511 C 36.69401416 43.43290118 35.31807881 C 35.35908248 43.47141062 34.90789162 H 35.09111710 43.91288711 33.94800361 C 34.37051413 42.93382346 35.73402329 H 33.32757925 42.94494106 35.41694279 C 34.71250716 42.37074422 36.96237316 H 33.92885883 41.93374533 37.58112846 C 35.95860576 41.05756528 40.95669537 H 35.26132898 40.96079174 41.79121565 C 38.11160533 40.81563286 39.98207400 H 39.16192987 40.51031955 40.03437484 C 37.03691821 42.86668558 36.54296253 H 38.07457473 42.82437224 36.86952841 H 37.47295174 43.84854938 34.67838946 N 37.72234487 41.35040395 38.82283608 C 37.28350654 40.62687609 41.09604272 C 37.79663234 40.00437289 42.36329712 H 38.87116597 39.79330793 42.29640811 H 37.28227267 39.05675517 42.58007548 H 37.63579684 40.66399897 43.22790705 NAME = C18H16FNO3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H16FNO3/c19-15-9-5-4-8-13(15)18-21-10-14-16(11-22-18)23-20-17(14)12-6-2-1-3-7-12/h1-9,14,16,18H,10-11H2/t14-,16+,18-/m1/s1 # SMILES : Fc1ccccc1[C@H]1OC[C@H]2[C@@H](CO1)C(=NO2)c1ccccc1 # Smarts: Unknown # Reference code: KAWYEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 36.68170800 45.45008640 57.42888300 C 37.63177558 45.03445528 56.65040016 C 38.46403863 46.17674119 56.09270882 C 38.04091195 48.70347262 56.73239265 C 37.49558550 47.33291436 56.35788413 C 37.88942579 43.60614172 56.46264510 C 38.37857547 40.85925684 56.08933574 C 37.46203751 41.28904071 57.05568677 C 37.21857517 42.64399209 57.24348256 H 38.65644092 46.08289578 55.01594901 H 38.43922471 49.19736179 55.83108200 H 37.20942139 49.31518895 57.10822288 H 36.83314632 47.46516309 55.48132768 H 36.93634163 40.55789464 57.66995002 H 36.50879267 42.98159812 57.99692759 H 41.69017701 51.11383547 53.63874679 C 39.82239842 46.26129630 56.82534965 O 40.52617557 47.44282718 56.43978746 C 40.35824985 48.51862923 57.34456072 O 39.00844739 48.66129984 57.77931754 C 38.80617780 43.16293427 55.49349977 C 39.04812513 41.80170371 55.30985600 C 40.89111085 49.76994441 56.67633901 C 41.16575379 50.90269840 57.44774449 F 40.99477125 50.83772234 58.79224586 C 41.61359134 52.09673232 56.89869328 C 41.79710906 52.17176763 55.51742119 C 41.53950870 51.05873872 54.71615525 C 41.09429281 49.86992698 55.29495938 H 39.67262155 46.22582136 57.91467135 H 40.45283535 45.41044380 56.53699383 H 40.89620255 48.32156192 58.28706070 H 39.32963865 43.88512655 54.86695736 H 39.76171821 41.47846132 54.55209021 H 38.56779659 39.79551028 55.94735036 H 41.81246735 52.94358436 57.55343679 H 42.14704633 53.10238866 55.07161439 H 40.91007526 48.98968648 54.68196470 NAME = C5H3Cl2NS5:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H3Cl2NS5/c1-8-4(6)2-3(5(8)7)10-12-13-11-9-2/h1H3 # SMILES : Clc1c2SSSSSc2c(n1C)Cl # Smarts: Unknown # Reference code: KAXMAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 137, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.37089806 43.05823502 26.65841461 C 39.74538954 43.24612649 26.68811684 Cl 38.64420074 43.67739195 30.45291700 N 37.85864049 43.16066269 27.93740489 C 38.91074890 43.44407688 28.78491483 C 36.46762034 43.01993422 28.33686223 H 35.87340224 42.80729893 27.44468603 H 36.35780352 42.19510534 29.05125156 H 36.10803405 43.94708705 28.79918503 S 40.81722330 43.13227530 25.31112769 S 41.36807144 45.10839798 24.96796319 S 42.98525796 45.44483814 26.22341387 S 42.16473073 45.68043325 28.11422658 S 41.68643223 43.75618702 28.74257459 C 40.09519614 43.49635006 28.06560929 NAME = C12H11N3O12:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H11N3O12/c1-25-11(17)8(16)10(12(18)26-2)27-9-6(14(21)22)3-5(13(19)20)4-7(9)15(23)24/h3-4,8,10,16H,1-2H3/t8-,10-/m1/s1 # SMILES : COC(=O)[C@@H]([C@H](C(=O)OC)O)Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: KECTAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.49055960 29.21678622 23.02415294 C 32.43107076 27.93604377 18.59116071 H 32.17039139 27.20036653 19.36129181 H 31.53534206 28.45152028 18.23591587 H 31.03510703 29.01116501 25.58782109 O 31.31954656 28.58821576 27.95118905 O 33.26951519 28.96826110 19.15425139 O 34.87664212 27.41296409 19.58360611 O 36.49222011 29.36202257 20.56772466 O 34.45183871 28.95367401 22.49045058 O 31.71326511 28.76735119 21.89772542 O 36.74530208 29.60593462 23.94284401 O 36.86567665 27.69343122 25.00328450 N 36.25465242 28.65332566 24.54623940 C 34.45411348 28.53906539 19.65479481 C 35.15577595 29.72382570 20.33916114 C 34.36490494 30.09902422 21.60613053 C 33.91286959 28.94273951 23.72109541 C 32.53880488 29.02987037 24.05072543 C 32.09377978 28.91245229 25.36115822 C 34.79204270 28.69043448 24.79547012 H 36.92401275 30.11637268 21.00198194 H 33.32017067 30.28348697 21.31501868 H 32.94622164 27.43284816 17.76442782 O 33.37876583 28.26256107 28.62170755 N 32.53004484 28.48444582 27.75835346 C 33.01011926 28.64052958 26.36639829 C 34.36774547 28.50620957 26.09965719 H 35.07251584 28.28509758 26.89800264 O 34.28505818 31.72736834 23.38045432 O 35.93962245 31.90221748 21.83546944 C 34.84853706 31.33222749 22.38260031 C 36.47374056 33.03804294 22.56259420 H 35.06061033 30.59006325 19.65733290 H 37.31332025 33.39523867 21.96190546 H 35.70814911 33.81459781 22.66789301 H 36.81058459 32.71348475 23.55378927 NAME = C10H13N5O11:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C10H13N5O11/c1-5(2)10(14(22)23)4-6(11(16)17)9(3,13(20)21)8(26-15(24)25)7(10)12(18)19/h4-5,7-8H,1-3H3/t7-,8-,9-,10-/m1/s1 # SMILES : O=N(=O)O[C@@H]1[C@@H](N(=O)=O)[C@@](C=C([C@@]1(C)N(=O)=O)N(=O)=O)(C(C)C)N(=O)=O # Smarts: Unknown # Reference code: KEDWAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.48934288 22.19327647 21.43931753 C 40.27557660 23.12713658 22.29860153 C 40.02407806 22.81883068 23.79548438 C 39.86259523 21.32679981 24.09787622 C 38.63954420 20.74491555 23.31779226 C 40.02885256 24.61766295 21.92609910 C 40.33462738 24.91360044 20.44972552 C 38.60099924 25.06476586 22.27404394 C 37.30011565 21.09625337 23.95689583 N 37.95111440 20.42616957 20.86686843 O 38.11554864 20.70285043 19.68365280 O 37.15350421 19.59530520 21.30318234 N 41.12199389 23.41782968 24.69278809 O 42.07057761 22.70214306 24.98436306 O 40.94494239 24.57801166 25.04636231 O 39.65267857 21.20324810 25.49446011 N 40.55529706 20.16062022 26.18297098 N 38.87687789 19.18679474 23.38523455 O 38.26974025 18.56596617 24.24220440 O 39.71508752 18.74180585 22.61114167 H 39.47383311 22.38918130 20.36831922 H 39.12623648 23.36136317 24.10663891 H 40.76855798 20.77499447 23.80550842 H 40.73380655 25.19419033 22.54146167 H 40.34435372 26.00015759 20.30008593 H 41.31450182 24.53758645 20.13091127 H 39.56931980 24.50384296 19.77661065 H 38.44553150 26.08635397 21.90568535 H 37.84235197 24.42731093 21.79713399 H 38.41323487 25.08897133 23.35443251 H 37.12740803 22.17787963 23.87925861 H 36.48700512 20.57890761 23.44046699 H 37.29630951 20.81263183 25.01263607 O 40.34808237 20.16396049 27.35659523 N 41.81531319 22.80623961 21.98417163 O 42.05019757 21.71181210 21.49051161 O 42.62918126 23.67264523 22.25647750 O 41.28757776 19.53281045 25.47350873 NAME = C20H15N3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H15N3/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-20(22-18)17-13-7-8-14-21-17/h1-14H,(H,22,23) # SMILES : c1ccc(nc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: KEFFOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.29884701 47.31599778 46.64682314 H 19.21092180 47.36626925 46.61081973 C 21.04779107 47.45341317 45.47709259 H 20.54714779 47.61857644 44.52303325 C 22.43959761 47.39424486 45.52383671 H 23.01535721 47.53628683 44.60827865 C 22.34371213 47.04326826 47.91377841 H 22.84721636 46.86762758 48.86330430 C 20.95434329 47.11204871 47.86392134 H 20.37789356 46.99483834 48.78155261 C 29.41339611 44.49238784 43.74483081 H 30.09442989 43.96590508 43.07776591 H 27.64146039 43.99921551 42.60289960 N 25.27828755 46.41587084 45.82631480 N 27.14743964 45.13598908 44.25236903 C 26.60050443 46.44475897 46.16166356 C 24.57038728 47.09972124 46.78705666 C 27.60715739 45.78067336 45.34710995 C 28.96651818 45.81855823 45.69733351 H 29.27066743 46.35794623 46.59248482 C 29.87775119 45.16258064 44.87954271 H 30.94060246 45.17248697 45.12145896 C 28.04299659 44.51182425 43.48049752 H 24.91558761 45.89151253 45.03569690 N 26.79202525 47.13171247 47.28200806 C 25.55038880 47.55793302 47.68540825 C 25.40638185 48.39795763 48.88137763 C 24.43323084 49.40747882 48.97390300 H 23.76072261 49.58805663 48.13622157 C 24.33209456 50.19385659 50.11976584 H 23.57360277 50.97529580 50.17083231 C 25.20521301 49.99472503 51.19143881 H 25.12543959 50.61161285 52.08648532 C 26.18794166 49.00614100 51.10255228 H 26.87926906 48.84789715 51.93069018 C 26.28979164 48.21704676 49.95913218 H 27.05779992 47.44874152 49.88115499 NAME = C12H20O6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H20O6/c1-11(2)16-6-8(17-11)9(14)10-7(13)5-15-12(3,4)18-10/h8-10,14H,5-6H2,1-4H3/t8-,9+,10-/m1/s1 # SMILES : O=C1COC(O[C@H]1[C@H]([C@H]1COC(O1)(C)C)O)(C)C # Smarts: Unknown # Reference code: KEGVAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.30890035 46.03857437 37.38116333 O 35.81143658 43.50329493 37.78262763 C 37.41147245 45.06105293 36.86715073 H 38.03412047 44.28937145 36.39537813 H 36.73114003 45.45701732 36.09088876 C 36.57793210 44.42160100 37.97856130 C 36.75082942 45.19754196 39.28765930 H 37.77006370 45.05102453 39.68705351 O 36.09780120 43.55656481 40.92535589 H 36.81156895 43.74407027 41.56434463 O 36.91943827 45.82206241 42.22937506 C 35.74697020 44.82451823 40.38679260 H 34.74803256 44.71082863 39.93824754 C 35.69011731 45.89341092 41.48227379 C 34.63403569 45.67163514 42.55989357 H 34.45420201 44.59640634 42.73275881 C 37.08110907 44.92366876 44.46292755 H 36.51427170 44.02571069 44.18612650 H 36.91481925 45.12621633 45.52825180 H 38.14933060 44.72628399 44.30585825 O 36.54939243 46.55729932 38.85854581 C 37.66581028 47.09137267 38.11646016 C 37.07554205 48.15138954 37.19285198 H 36.36286548 47.70233413 36.49047524 H 37.87544433 48.64222960 36.62626721 H 36.53979703 48.90680286 37.78046666 C 38.72688030 47.64550732 39.06052832 H 39.03363440 46.88303127 39.78690549 H 38.32844963 48.50875475 39.60611665 H 39.61191250 47.95693098 38.49268801 O 35.21260523 46.30350985 43.70291552 H 35.58459262 46.88984625 41.02491082 C 36.63133158 46.11625355 43.62158401 C 37.30139299 47.42301653 44.02163252 H 36.98687001 48.22160562 43.33961543 H 38.39286017 47.32292055 43.97708915 H 37.01391532 47.69880704 45.04391863 NAME = C12H14N2O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H14N2O3/c13-9-3-1-8(2-4-9)12(15)14-10-5-16-7-17-6-11(10)14/h1-4,10-11H,5-7,13H2/t10-,11+,14+ # SMILES : O=C(c1ccc(cc1)N)N1[C@@H]2[C@H]1COCOC2 # Smarts: Unknown # Reference code: KEHFOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.13539441 29.89844946 20.83650928 H 40.37524653 31.01771379 21.12924860 C 36.35548844 31.90066530 22.86777490 C 37.20708406 31.16090440 22.06383131 H 36.84849957 30.24956917 21.58218232 C 38.53959201 31.57472295 21.86117764 H 35.32938511 31.57481824 23.03584625 C 38.98130015 32.75346044 22.49360112 H 40.01500338 33.07852082 22.36380264 C 38.11863258 33.49410234 23.28871617 H 38.02216588 36.77710692 22.74789208 H 35.67412237 36.03207842 22.76101667 N 36.25817187 35.14621999 24.65997495 O 34.78815595 33.37339724 24.76559381 O 36.78734827 37.30267674 26.58268051 O 38.17758140 37.39437914 24.65779989 C 35.83777850 33.83962032 24.33421129 C 36.78907217 33.08460804 23.48614142 H 38.48718661 34.38352027 23.79843902 C 35.29511991 36.19075841 24.92295715 H 34.24849002 35.92264198 24.73406729 C 35.45352623 37.06193904 26.15381306 H 34.96168393 36.56732355 27.00242205 H 34.92996637 38.02158880 25.97202705 C 37.56905828 38.09626070 25.72344582 H 38.39705719 38.46982386 26.33632708 H 36.96394292 38.93747470 25.32228119 C 37.35592834 37.18934041 23.51951108 H 36.96920457 38.15697403 23.14073150 C 36.17885663 36.25513530 23.70970047 NAME = C6H9N3O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8) # SMILES : COC1=[N]=[C](=NC(=C1)N)OC # Smarts: Unknown # Reference code: MACLEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.58887941 35.45519746 26.83419392 H 26.27589678 34.66794043 25.33081315 O 28.75836321 30.41713806 25.71227353 C 29.52496154 29.38291267 26.34946221 H 29.01819667 29.01289498 27.25008739 H 29.60297675 28.58750307 25.60216147 H 30.52294515 29.74508189 26.62807524 H 29.31601782 30.89493714 30.17902420 N 28.99493226 31.61306473 27.68118971 N 28.01263929 33.79344795 27.87807066 C 27.54919102 33.68409958 26.61776623 C 27.77597971 32.54508192 25.82911314 C 28.51676696 31.53351916 26.43442750 H 27.41294825 32.44471995 24.80953185 C 28.70771273 32.75148312 28.32418581 O 29.15660726 32.90134277 29.58882024 C 29.91187203 31.81658262 30.14351575 H 30.82186879 31.62652944 29.55916296 H 30.17168552 32.14004893 31.15620163 NAME = C10H11BrO2S2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11BrO2S2/c1-2-15(13)7-10(12)14-9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3/t15-/m1/s1 # SMILES : CC[S@@](=O)CC(=O)Sc1ccc(cc1)Br # Smarts: Unknown # Reference code: OKOTUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.95041799 63.84831354 52.97010997 C 61.92352530 55.71854282 54.49941743 H 61.46465811 55.01493761 53.78984476 H 62.99819688 55.76696700 54.27079370 C 61.61318178 55.33459287 55.93774847 H 60.55298502 55.51545893 56.15969490 H 62.22035626 55.89591834 56.65868101 H 61.81568452 54.26722558 56.09572063 O 59.78572382 57.36839025 54.44499542 S 61.19689634 57.33118627 53.95182461 C 61.88550796 59.86583469 54.79762418 C 62.20751829 58.42214028 55.09568026 H 61.97037609 58.13804570 56.12827261 H 63.26218113 58.23137319 54.85779065 C 60.57657664 62.21531433 55.48158737 C 59.80096943 62.40657734 54.33176645 C 61.09002132 63.31916854 56.17052904 H 61.69926652 63.16859413 57.06094628 C 59.54746557 63.69479851 53.86681815 C 60.82879802 64.61241671 55.71915347 H 61.22456990 65.47390335 56.25329469 C 60.06162785 64.78569528 54.56819314 O 62.24185571 60.43908430 53.79104223 S 60.87767979 60.58416374 56.10632801 Br 59.70658934 66.54822115 53.94110359 NAME = C16H15NO:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H15NO/c1-14(12-15-8-4-2-5-9-15)17(18)13-16-10-6-3-7-11-16/h2-13H,1H3/b14-12- # SMILES : [O]N(/C(=C\c1ccccc1)/C)[CH]c1ccccc1 # Smarts: Unknown # Reference code: KEMSIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.66344707 29.30539960 36.46259740 C 21.00212089 30.29962704 33.21779984 H 21.16984624 29.88608233 32.22212336 C 20.93725378 29.42231428 34.32492857 C 21.09553539 28.01708395 34.05123742 H 21.24608688 27.69247892 33.02427896 C 21.19173602 25.65094048 34.42816506 C 20.23280590 25.07729869 33.67919585 H 20.45439207 24.06267026 33.33652193 C 18.94122451 25.61632244 33.23681497 C 18.17886676 26.52339459 33.99840809 H 18.52904338 26.84002054 34.98013882 C 16.95836396 26.99488891 33.52198004 H 16.38159150 27.69333111 34.12825096 C 16.46662426 26.57219706 32.28446790 H 15.51048137 26.94493827 31.91761764 C 17.20065898 25.65612845 31.52930303 H 16.82102274 25.30868859 30.56835795 C 18.41936813 25.17792471 32.00580267 H 18.98799174 24.45927324 31.41324533 C 22.44639958 24.98980349 34.89553867 H 23.33491014 25.52725797 34.53046193 H 22.48898333 24.99713393 35.99338652 H 22.49113295 23.95266158 34.54614030 N 21.03895644 27.02252868 34.92376843 O 20.86905983 27.12123162 36.19049860 C 20.56425418 31.34988030 35.75743660 H 20.39273617 31.76140136 36.75233221 C 20.63094716 32.20383576 34.65453740 H 20.51198264 33.27939601 34.78465499 C 20.85090970 31.67040569 33.38050183 H 20.90302037 32.32784727 32.51270272 NAME = C12H13N3O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H13N3O3/c1-8(16)13-6-5-9-7-14-10-3-2-4-11(12(9)10)15(17)18/h2-4,7,14H,5-6H2,1H3,(H,13,16) # SMILES : CC(=O)NCCc1c[nH]c2c1c(ccc2)N(=O)=O # Smarts: Unknown # Reference code: KENCEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.63328776 46.83147892 32.37787553 C 32.98188771 47.85037645 31.68987404 C 31.68870797 48.24478664 32.05459994 C 32.63101005 41.69420907 33.29658534 C 31.30148874 41.27635499 32.69114264 H 33.51089859 48.34994093 30.88155757 H 31.20969743 49.06524935 31.52315748 H 31.30280547 40.18773190 32.55709571 N 31.20754723 45.74099216 34.74772962 N 33.34175209 42.61085905 32.57670754 C 32.17038231 44.80893988 35.05230586 C 33.00250131 46.12529106 33.42721622 C 31.01978359 47.60315975 33.09273346 C 31.67168910 46.55728179 33.74362737 H 30.29424667 45.80446177 35.17588027 H 32.90642354 43.02033641 31.76037046 H 31.99148035 44.04184774 35.79872380 H 30.01260543 47.90292398 33.38275256 H 31.08021875 41.75370271 31.72836627 H 30.49998059 41.51698997 33.40085893 O 35.31640855 46.65679074 30.79433489 N 35.02436380 46.56952070 31.99224288 O 35.82760148 46.30275522 32.89337114 C 33.29581869 44.99831234 34.27595558 C 34.46470272 44.06526951 34.30992963 C 34.59599128 43.18637914 33.04333582 H 35.40717031 44.61451460 34.42949959 H 34.34776181 43.40106808 35.17503440 H 35.30221338 42.37238802 33.25876912 H 35.01078944 43.76632662 32.21017926 NAME = C16H16O4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H16O4/c1-18-14-10-8-11(7-9-13(14)17)12-5-4-6-15(19-2)16(12)20-3/h4-10H,1-3H3 # SMILES : COc1c(OC)cccc1c1ccc(c(=O)cc1)OC # Smarts: Unknown # Reference code: KEPDOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.93190586 32.73139477 41.58288288 H 42.48434848 34.58181749 41.26440546 H 43.33409663 32.95772216 42.47957118 H 43.26355018 32.60404648 40.71707900 C 42.58956753 36.63643449 40.84866788 C 43.14451566 37.87199254 40.58457513 C 42.22208225 39.02609988 40.40607052 C 42.27456165 39.80335231 39.23554894 C 41.38017100 40.88777066 39.06786565 C 40.47455251 41.20470812 40.08459048 C 40.42930444 40.43018857 41.24589030 C 41.28371105 39.34632330 41.40193989 O 43.12202220 39.39294297 38.23892489 O 41.45156691 41.53976105 37.86787411 C 40.55300586 42.62130827 37.64480405 H 41.49820112 36.60673915 40.86535484 H 39.78944720 42.04164454 39.96884742 H 39.72000037 40.68559671 42.03238396 H 41.26092583 38.75329258 42.31558477 H 43.58710267 40.95506159 36.90954449 H 40.77226663 42.98452435 36.63587512 H 39.50346858 42.29067672 37.69223881 H 40.71219883 43.43702838 38.36775673 C 45.74105544 35.85623945 40.89094018 C 44.53074407 35.00726881 41.10725253 O 46.86117718 35.33190484 40.93451312 O 44.91255184 33.73628970 41.34162437 H 44.49811372 31.80946990 41.74511328 C 44.54698186 38.12709177 40.50864754 C 45.61704677 37.28613059 40.64651468 C 44.04759135 40.34902637 37.69958967 H 44.80797665 39.17273436 40.33477217 H 46.60611173 37.74113777 40.55743876 H 44.43046099 41.01379855 38.48864547 H 44.87566679 39.76060266 37.28826505 NAME = C20H14Cl2N2O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H14Cl2N2O2/c21-15-5-7-19(25)13(9-15)11-23-17-3-1-2-4-18(17)24-12-14-10-16(22)6-8-20(14)26/h1-12,25-26H/b23-11+,24-12+ # SMILES : Oc1ccc(cc1/C=N/c1ccccc1/N=C/c1cc(Cl)ccc1O)Cl # Smarts: Unknown # Reference code: YICHAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.63423898 38.69712840 45.31856406 H 44.39768871 37.56375220 43.50471681 H 44.05124331 38.01326724 45.93348483 O 47.97639467 39.54383573 49.33271298 N 47.42690730 42.05307630 49.49272656 C 47.37121973 43.30460428 48.87524148 C 47.84594395 44.47574327 49.48507214 C 47.82281776 45.69353967 48.80907580 C 47.32155219 45.75906693 47.50719582 C 46.86115920 44.60348867 46.88011540 C 46.89218797 43.36530945 47.53951387 N 46.39016215 42.19202279 46.97193511 C 46.54219030 41.91861172 45.71223546 C 45.95555078 40.74028012 45.12783459 C 46.14549273 40.46742766 43.75805449 C 45.58717606 39.33736426 43.18816868 Cl 45.82177090 39.00626688 41.49293101 C 45.18755565 39.83744494 45.92387534 O 44.98601819 40.04997760 47.22736938 H 47.81478625 40.51671058 49.07079673 H 48.20060820 46.59099048 49.29780953 H 47.28452810 46.71200977 46.98038190 H 46.43242190 44.65947102 45.87945943 H 47.14205429 42.56804514 45.05306455 H 46.73480815 41.15478032 43.15123426 H 45.48483256 40.91131560 47.45180016 C 47.72092480 39.46839372 50.64187554 C 47.83645973 38.23063790 51.29570633 C 47.57441001 38.12198840 52.65337630 C 47.18720669 39.25128689 53.39176125 Cl 46.86138914 39.09214567 55.09677900 C 47.06362232 40.48267116 52.77371611 C 47.32935915 40.61595234 51.39585571 C 47.19609123 41.90177947 50.76101804 H 48.13411555 37.36049214 50.71265553 H 47.66612336 37.15962897 53.15429695 H 46.76139733 41.35802865 53.34852716 H 46.87067027 42.74762134 51.38931994 H 48.27372362 44.41513115 50.48586663 NAME = C11H19N3O4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C11H19N3O4/c1-11(2,3)18-10(15)14-6-7(13-9(14)12)8(16-4)17-5/h6,8H,1-5H3,(H2,12,13) # SMILES : COC(c1cn(c(n1)N)C(=O)OC(C)(C)C)OC # Smarts: Unknown # Reference code: KESXEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.84511816 15.38090245 25.80058776 C 15.99283662 17.02213499 25.00373530 C 15.55454693 16.80478562 23.55645838 H 15.68104176 17.72321687 22.96950177 H 16.14469032 16.00781879 23.08690639 H 14.49619449 16.51673251 23.52578259 C 15.22576978 18.18120307 25.64069545 H 15.52588333 18.34186762 26.68091340 H 15.38885426 19.10755364 25.07460901 H 14.15100989 17.95675764 25.61982229 C 22.52499155 18.53794091 20.84510463 H 21.96223352 18.20345878 19.96671869 H 23.38244941 17.86086632 21.00598286 O 17.86880736 17.67271466 27.07256157 O 21.62435958 18.49327295 21.94699975 O 17.42692367 17.39601422 24.83534465 N 19.48737247 18.00305158 25.46674211 N 21.62994098 18.67101970 25.59718797 C 21.25285182 18.53610749 24.26447691 C 18.19614065 17.67854655 25.89483134 N 20.49328758 18.26808358 27.65422388 H 19.55974884 18.23271329 28.05352378 H 21.22221720 18.76155717 28.15323625 C 20.56791330 18.34732397 26.29622026 C 19.95921169 18.12977454 24.14472335 H 19.33170021 17.91667453 23.29359526 C 22.23535201 18.84672362 23.17407301 H 23.16565018 18.26771045 23.32081846 H 16.50857415 14.94235423 25.35892457 H 16.19550738 15.87171225 26.84968131 H 22.90735953 19.55526255 20.67106048 O 22.69369491 20.19213924 23.19213385 C 21.65766161 21.17523844 23.16601129 H 20.97605373 21.02740488 22.31391813 H 21.07301426 21.17062251 24.09944582 H 22.16285098 22.14167217 23.06187601 NAME = C17H16O4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16O4/c1-12-14-9-5-6-10-15(14)17(13-7-3-2-4-8-13)20-16(12)18-11-19-21-17/h2-10,12,16H,11H2,1H3/t12-,16+,17+/m1/s1 # SMILES : C[C@H]1[C@H]2OCOO[C@](O2)(c2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: KETVOU10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.20344825 29.53481781 28.68358904 C 9.57438884 29.56461981 28.42960075 C 10.35996593 30.61026617 28.91721895 H 12.08551060 30.73414141 31.18381198 H 6.54583521 30.55042175 29.62555596 H 7.59287843 28.71555408 28.30427416 H 10.04015841 28.77039176 27.84623876 H 11.42801652 30.63178971 28.71154036 H 12.67047567 30.16311799 33.52125140 O 11.75794257 32.85572404 29.40385421 O 12.73426666 33.80134418 29.96399905 O 11.43593869 35.49335643 30.97370321 O 9.83582177 33.97028023 30.08658307 C 10.60396127 32.77599022 30.25481725 C 12.22392631 35.12142105 29.86830130 C 10.08024951 35.01925895 30.99688497 C 8.39629290 31.61277951 29.90600326 C 9.77325644 31.64154348 29.65896918 H 11.70023365 35.24758777 28.90891066 H 13.12447816 35.74753874 29.92433502 H 9.41407553 35.82820508 30.65399485 H 7.93754957 32.42072506 30.47306104 C 9.74506142 34.59353478 32.42543573 C 10.53849497 33.34116119 32.74856221 C 10.97238325 32.50084738 31.70983269 C 11.74106619 31.36886557 31.99899052 C 12.07080829 31.04826964 33.31104245 C 11.62692812 31.86596377 34.35096345 C 10.87515513 33.00261593 34.06571283 C 9.92160832 35.75048351 33.41272041 H 8.67251328 34.32847705 32.39547706 H 11.87389233 31.62440726 35.38474292 H 10.55356143 33.64470943 34.88458574 H 10.98015783 36.01092430 33.53106022 H 9.38993457 36.64136926 33.05021672 H 9.50899925 35.50786503 34.39950975 NAME = C16H15NOS:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H15NOS/c1-2-3-11-4-6-12(7-5-11)14-10-13-8-9-19-15(13)16(18)17-14/h4-10H,2-3H2,1H3,(H,17,18) # SMILES : CCCc1ccc(cc1)c1cc2ccsc2c(=O)[nH]1 # Smarts: Unknown # Reference code: KEZDEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 8.29868731 38.04951424 27.76172822 O 6.16251205 37.23871230 27.51878839 C 6.05442067 41.04935594 24.89120227 H 5.45793005 41.68120824 24.24011989 C 7.36532804 41.22302619 25.25104884 H 7.97996202 42.05276688 24.90806277 C 7.82764244 40.18922296 26.12325729 C 9.11195811 40.01962582 26.71584402 H 9.89897794 40.75341470 26.56394582 C 9.32915559 38.93907430 27.53533262 C 6.99094348 38.10776194 27.24305897 C 6.81174711 39.25912319 26.39302807 C 11.83054803 38.95444966 27.60634700 H 11.83961734 39.34531121 26.58902895 C 10.60258514 38.67147609 28.22665464 C 11.83464374 37.89314357 30.17427386 C 10.62700327 38.13399525 29.52502265 H 9.69247825 37.94042511 30.05370022 H 8.48238516 37.21897593 28.31920044 H 14.96803944 36.31149188 28.86483045 H 16.51531862 35.09037344 30.42290332 H 13.97289928 38.93687840 27.75707445 C 13.03241682 38.71356517 28.26397742 C 13.06091954 38.17732566 29.55919745 H 11.82465749 37.48892939 31.18799223 C 14.36558352 37.86550808 30.24437196 H 14.25178074 37.99262432 31.33248225 H 15.13404235 38.58648164 29.92391060 C 14.86307936 36.43672342 29.95403640 H 14.08714508 35.72021662 30.26639426 C 16.18509873 36.11302522 30.64872977 H 16.09472036 36.19922815 31.74120413 H 16.98360151 36.79813796 30.32913198 NAME = C14H13NO2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H13NO2/c1-17-13-7-4-6-12(9-13)15-10-11-5-2-3-8-14(11)16/h2-10,16H,1H3/b15-10+ # SMILES : COc1cccc(c1)/N=C/c1ccccc1O # Smarts: Unknown # Reference code: KEZFUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.77638234 34.21849010 46.15131613 C 18.35742411 34.92753717 44.85763459 H 18.14870608 34.20637008 44.06916975 C 19.38505875 35.84613635 44.71682191 H 19.99655089 35.85569938 43.81242871 C 19.66685631 36.78795966 45.72723130 C 20.73977368 37.73405134 45.55903402 H 21.32063916 37.67503311 44.62369428 C 18.87706931 36.78530332 46.91695679 C 17.83903133 35.84920260 47.04937436 H 17.24567206 35.86010672 47.96271419 O 19.10878907 37.65475762 47.90773165 H 19.90116050 38.22199636 47.60226162 N 21.02891145 38.60662090 46.47577042 C 22.03480711 39.56680801 46.28554467 C 22.31340008 40.14830037 45.03212647 H 21.72134920 39.88058685 44.15827414 C 23.31575811 41.10559845 44.93438362 H 23.52493879 41.56791353 43.96945250 C 24.05596713 41.50531732 46.05141700 H 24.83130958 42.25958318 45.94142808 C 23.76542195 40.93573752 47.29924012 C 22.74961952 39.98021745 47.41328508 H 22.52749706 39.54645873 48.38695293 O 24.40896554 41.24759341 48.46334729 C 25.44638442 42.22161663 48.40984094 H 25.81949996 42.31389405 49.43449864 H 25.06733388 43.19927400 48.07194691 H 26.26922845 41.90144345 47.75091880 NAME = C13H16O3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H16O3/c1-16-12(14)13(15)10-5-3-6-8-4(5)2-7(10)9(8)11(6)13/h4-11,15H,2-3H2,1H3/t4-,5-,6+,7-,8-,9-,10-,11+,13-/m1/s1 # SMILES : COC(=O)[C@@]1(O)[C@@H]2[C@@H]3C[C@@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41 # Smarts: Unknown # Reference code: KIJBOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.75450559 28.89630056 27.06968965 H 12.42712080 28.09077758 26.40825387 H 13.37194270 29.59859146 26.48752248 H 10.96624125 30.20821067 27.04337942 O 11.18897023 26.63766367 27.50676008 O 9.50716068 25.71667099 29.28715680 O 10.69152428 26.56532021 31.01394489 C 11.24981241 27.30228760 28.76321786 C 12.68265889 27.53233384 29.27419894 H 13.17836236 26.62077514 29.62542484 C 13.53299685 28.42406845 28.29781296 C 11.61389856 29.67066276 27.74673853 C 10.74389100 28.78146862 28.73573752 H 9.67301200 28.84695960 28.50580287 C 12.56897646 28.73267947 30.26922352 H 12.91266201 28.58891155 31.29856531 C 13.42344820 29.61898876 29.30558948 C 12.37642022 30.60907572 28.72708396 C 11.40514272 30.82898954 29.88706906 C 11.14137013 29.33996499 30.12752375 H 10.45286821 29.09338478 30.94171598 C 10.38835836 26.44877199 29.70930740 C 9.86992842 25.78728120 31.91200994 H 8.81968249 26.09342362 31.83365793 H 10.25963269 25.99516860 32.91193584 H 9.95097747 24.71931563 31.67744041 H 12.79547020 31.50276299 28.24883345 H 10.50373276 31.39031117 29.60158340 H 11.86614821 31.32393524 30.75457913 H 14.53328274 28.02949783 28.08836121 H 14.34220924 30.07399763 29.69161093 NAME = C15H12Br6:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H12Br6/c16-4-1-5(17)11-10(4)12-6(18)2-8(20)14(12)15-9(21)3-7(19)13(11)15/h4-9H,1-3H2/t4-,5+,6-,7-,8+,9+ # SMILES : Br[C@@H]1C[C@@H](c2c1c1[C@H](Br)C[C@@H](c1c1c2[C@H](Br)C[C@@H]1Br)Br)Br # Smarts: Unknown # Reference code: KIKNIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 182, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 35.29219663 39.12152244 37.31142404 C 34.86166458 41.96010697 36.75075481 H 35.03014807 41.55001344 35.75133614 H 34.02121741 42.67090685 36.68359925 C 36.06270139 42.72446629 37.32136199 H 36.07011078 43.78759548 37.06783618 C 35.39639498 41.83502427 41.44400676 C 34.83354996 41.44577093 42.76876730 H 34.63309223 42.29507876 43.42686698 C 33.58489393 40.62819414 42.41533387 H 33.37019906 39.81874492 43.11825283 H 32.72524941 41.31883955 42.42732536 C 33.78760015 40.14950897 40.97036171 H 32.85847838 40.06772746 40.40017917 C 34.78086952 41.11594785 40.40479995 C 35.08126082 41.42962429 39.07064266 C 34.50023454 40.89677444 37.79819849 H 33.43112456 40.67377453 37.84646413 Br 37.82028021 42.10603815 36.57132396 Br 36.82210668 45.93224014 39.11678036 Br 35.94689238 45.02432950 42.98757316 Br 36.18302500 40.40574535 43.83244049 C 35.99569306 42.45883795 38.78705390 C 36.64312566 43.13511993 39.82424237 C 37.66460525 44.22013296 39.75559816 H 38.44303771 44.05561906 39.00623750 C 38.19348599 44.33190836 41.19217812 H 38.45012920 45.35241804 41.48943497 H 39.11260645 43.72691511 41.25804476 C 37.13720102 43.67280539 42.08978299 H 37.55325430 43.13247925 42.94389501 C 36.34224767 42.82248917 41.15686535 NAME = C15H12Br2N2O3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H12Br2N2O3/c1-22-12-4-2-9(3-5-12)15(21)19-18-8-10-6-11(16)7-13(17)14(10)20/h2-8,20H,1H3,(H,19,21)/b18-8+ # SMILES : COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)cc(c1O)Br # Smarts: Unknown # Reference code: KIKPEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.18420104 35.08101857 36.61110930 C 34.69030382 34.89191371 38.15613997 Br 33.54251296 33.92078045 39.32770655 C 35.98840328 35.17750729 38.54289280 H 36.36050855 34.85110909 39.51322264 Br 34.38193850 36.58033608 34.37231394 N 39.00766932 36.82809055 37.34365446 N 40.26012385 37.08094456 37.76512829 O 37.13152196 37.01402472 35.55262472 H 38.03420971 37.13912901 35.97556460 O 40.75201813 38.35656462 35.92869052 C 36.36797477 36.32909715 36.40845976 C 35.04001689 36.01566477 36.05821356 C 36.84068049 35.89408320 37.68193865 C 38.19063029 36.17955416 38.11229966 C 41.11841718 37.86272588 36.98481072 C 42.48037995 38.04416788 37.55945645 C 43.22445357 39.14115062 37.10880266 H 42.77231418 39.80063356 36.36904959 C 44.50745326 39.39213193 37.58423627 H 45.05203361 40.25920453 37.21750383 H 47.31390680 39.73125032 37.54843189 H 40.53299164 36.80707671 38.71009479 O 46.32242467 38.66505821 39.05769922 H 38.49545144 35.82803110 39.11151994 C 45.07958660 38.52262974 38.52584390 C 44.35302090 37.40604816 38.97141315 H 44.82229903 36.72748637 39.68222155 C 43.07211470 37.17472998 38.49478773 H 42.55430977 36.27521754 38.83102211 C 47.11487685 39.77321236 38.63026366 H 46.63388185 40.73141050 38.87997090 H 48.05886230 39.68806468 39.17644809 NAME = C19H21NO2S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H21NO2S/c1-12-8-10-13(11-9-12)23(21,22)20-18-15-7-5-4-6-14(15)16-17(18)19(16,2)3/h4-11,16-18,20H,1-3H3/t16-,17-,18+/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N[C@H]1c2ccccc2[C@@H]2[C@H]1C2(C)C # Smarts: Unknown # Reference code: YIGQEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.99554147 18.06855416 17.12653661 C 22.75451457 17.86101310 18.88933641 H 21.90986565 17.44789422 18.33775432 C 23.72729478 18.57777363 20.99441674 H 23.65546215 18.72814501 22.07201419 C 22.65146827 18.05252868 20.27000662 H 21.72984260 17.78506309 20.78647535 H 24.63742355 21.30326515 19.28616356 H 25.16266992 22.06411780 17.78469634 N 25.93370739 20.54401253 21.82506690 H 25.36972682 21.30565535 21.45117159 C 30.47626334 21.82699974 20.73394100 H 31.40904881 21.30400591 20.51792820 C 29.53842445 21.22999604 21.57528192 H 29.72270841 20.25401123 22.02163508 C 28.34777540 21.89830938 21.85742685 C 26.19767946 19.43808057 20.89087742 H 26.69124072 18.66255156 21.49698886 C 24.89856981 18.89520405 20.31542904 C 25.00027812 18.72572294 18.92574765 C 26.31657207 19.20274201 18.42789222 H 26.82271700 18.65366202 17.63370652 C 27.06064704 19.72120103 19.65368456 H 28.13173525 19.55998422 19.75260654 C 26.62379426 20.69403849 18.57722244 C 27.75405267 21.21181360 17.70634872 H 28.54253227 20.45883041 17.57440835 S 27.09660464 21.11024882 22.86434439 O 26.43944251 22.14560963 23.63451808 O 27.70401683 19.94883288 23.48040132 C 31.23804278 23.70603519 19.22074652 H 32.23333240 23.25880372 19.33078184 H 30.92439165 23.55972328 18.17556032 H 31.32756439 24.78812808 19.38249644 C 30.24488039 23.08598570 20.16512321 C 29.04747171 23.74740927 20.48195526 H 28.85578173 24.73845894 20.06762285 C 28.10269283 23.16511056 21.32102392 H 27.18550410 23.69487225 21.57645372 C 25.51300552 21.70950184 18.76512043 H 25.87777327 22.58698706 19.31885475 H 27.38351570 21.49221557 16.70918143 H 28.21472015 22.10078137 18.16079601 NAME = C11H18O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H18O2/c1-11(2,3)9-6-4-5-8(12)7-10(9)13/h4,6,9-10,13H,5,7H2,1-3H3/t9-,10-/m1/s1 # SMILES : O=C1CC=C[C@H]([C@@H](C1)O)C(C)(C)C # Smarts: Unknown # Reference code: KIPRUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.28479653 38.96878627 27.43158590 H 25.99017157 37.95185781 27.14028478 H 25.86407219 39.17570994 28.42574074 H 26.32822598 38.99185648 23.63119789 H 25.81257038 39.66106154 26.72251072 C 29.39328608 38.75666392 22.98633165 C 28.43986566 38.72350365 26.08680936 C 29.95163530 38.76909111 26.09001495 C 30.71020035 38.28014300 25.10003396 C 30.13620354 37.71857476 23.83070533 O 29.34372599 38.67047642 21.77307477 C 27.81697183 39.11888503 27.46944451 C 28.35704455 38.15568465 28.54445399 H 28.15668134 37.66674112 25.92397699 H 31.79714600 38.33476342 25.18000056 H 29.37426094 36.94860544 24.06138378 H 30.88671189 37.23991804 23.19209002 H 29.44701958 38.22199912 28.65887510 H 27.90785610 38.38191722 29.52163474 H 28.11131186 37.11331781 28.29570750 C 28.71376470 39.89334029 23.73374139 C 27.78204522 39.45950578 24.87817877 C 28.16931022 40.56697076 27.85898343 H 29.49467375 40.55569135 24.13981147 H 28.14482500 40.47616992 22.99550176 H 27.30058076 40.38187967 25.24953686 H 30.45322691 39.20634592 26.95407362 H 27.78756028 41.29398432 27.12814530 H 29.25270061 40.72333791 27.95021837 H 27.72014982 40.81786008 28.83000374 NAME = C13H22O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H22O2/c1-8-10(13(3,4)5)6-7-11(14)9(2)12(8)15/h6-11,14H,1-5H3/t8-,9+,10-,11-/m1/s1 # SMILES : O[C@@H]1C=C[C@H]([C@H](C(=O)[C@H]1C)C)C(C)(C)C # Smarts: Unknown # Reference code: KIPSAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.32621918 45.46005055 46.77845355 C 38.94776381 43.57570991 46.55502162 H 38.26193730 47.48250769 45.27654246 H 37.14650010 46.50721369 47.05624928 H 36.91423904 45.30053998 45.77071852 H 36.74770376 44.83503071 47.47297521 H 38.40624013 42.99012355 47.31082565 H 38.53114699 43.32070768 45.56951246 H 38.91449473 48.15152490 47.51611955 H 38.79047350 44.71638704 48.97808634 C 40.03889184 47.89687001 44.25516378 C 40.28013787 46.94096575 43.08611293 C 41.66414344 46.26278778 43.31248535 C 41.94664421 45.75814640 44.70255569 C 41.08233989 45.55002406 45.70796723 C 39.59571442 45.83414666 45.69924311 C 39.33506930 47.35965160 45.52038002 O 40.39865793 49.05982992 44.18188293 O 41.89322337 45.20857182 42.35634321 C 39.34050593 45.34879023 48.26683986 C 39.65970323 48.25201966 46.71966963 C 40.24315304 47.65638202 41.73709473 H 41.48292533 44.40576802 42.71764563 H 39.51610014 46.14898975 43.09822202 H 42.42414383 47.02092328 43.06209554 H 42.99722869 45.50697900 44.87010410 H 41.50450125 45.15604612 46.63493980 H 39.18330945 45.36659154 44.79111503 H 40.51506054 46.95933233 40.93540319 H 39.24108762 48.05329039 41.52859191 H 40.94358271 48.50055265 41.72793326 H 39.20717710 46.38871501 48.58162062 H 40.40436409 45.10039623 48.37697849 H 39.99609415 43.24626885 46.56845204 H 40.64719431 48.01035656 47.13575865 H 39.68282266 49.29956470 46.39975272 NAME = C16H16O2S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H16O2S/c1-11-5-3-7-13-9-19(17,18)10-14-8-4-6-12(2)16(14)15(11)13/h3-8H,9-10H2,1-2H3 # SMILES : Cc1cccc2c1c1c(C)cccc1CS(=O)(=O)C2 # Smarts: Unknown # Reference code: KIRPOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.86147168 27.92010074 33.47359163 C 26.81956096 28.90754359 34.45363599 H 26.18566414 27.96145300 32.61941916 H 26.09842124 29.72118137 34.38045784 S 29.28283706 26.19569188 31.34754485 O 29.60925590 24.95862522 30.65278046 C 29.67259331 25.69756547 34.70979678 C 30.63795397 25.59782119 33.67863701 C 31.56560068 24.55280471 33.68190259 C 31.54564222 23.60150892 34.69776413 C 30.57803569 23.67892363 35.69502449 C 29.62954190 24.71076781 35.71821297 C 28.57603513 24.70914600 36.79563284 C 27.87027471 25.85778334 32.47278267 H 32.29371092 24.48195584 32.87389809 H 32.26997559 22.78741855 34.69969951 H 30.54024804 22.91235144 36.47072448 H 27.69149199 25.28830894 36.50718621 H 28.96068643 25.13964533 37.73226866 H 28.25849522 23.68326319 37.02189840 H 28.02872954 24.83553964 32.83527962 H 31.53081460 26.53083140 31.93282102 O 29.00196267 27.40634423 30.58925045 C 28.68421171 26.81402665 34.65880889 C 27.78556863 26.87601671 33.56625565 C 27.72241278 28.86645015 35.51194556 C 28.66552834 27.83641427 35.63194968 C 29.64887479 27.87684924 36.77305769 C 30.62257324 26.57583419 32.54597575 H 27.71287666 29.66054488 36.26033360 H 30.55078184 27.29182617 36.55998244 H 29.20661722 27.47533049 37.69705169 H 29.94978429 28.91065674 36.98543808 H 30.44266549 27.61026600 32.86074630 NAME = C10H12BrN5O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H12BrN5O3/c11-8-7-9(12)13-3-14-10(7)16(15-8)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,13,14)/t4-,5+,6+/m0/s1 # SMILES : OC[C@H]1O[C@H](C[C@@H]1O)n1nc(c2c1ncnc2N)Br # Smarts: Unknown # Reference code: KIYDIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.56710468 14.31849406 18.92863502 H 6.50552292 14.16369564 18.37327679 C 5.30097157 13.11698497 19.85539947 H 4.21240406 12.92411014 19.86115014 O 5.67606392 13.51367681 21.19195475 C 6.04174229 11.86022346 19.41487952 H 5.82228065 11.69837197 18.34162474 H 7.12282822 12.02281861 19.52146451 O 5.74158431 10.70209792 20.18693455 H 4.78988434 10.52820003 20.11624431 H 4.75725872 14.98781378 17.27304843 C 8.99609957 15.41763130 24.51128634 H 8.71296984 15.70365026 25.52686179 N 7.99724975 15.32521114 23.63065616 C 8.43500328 14.96773347 22.41443242 C 9.77807775 14.71339801 22.05440156 C 9.69769993 14.38322313 20.67785776 Br 11.11768583 13.92264419 19.52324147 N 8.46084940 14.42684710 20.22063105 N 7.68439517 14.79379030 21.28500685 C 6.22285914 14.82269597 21.19063414 H 5.90713802 15.32261168 22.11489676 C 5.72213280 15.49020325 19.91184523 H 4.72846463 15.91894039 20.09921665 H 6.39021000 16.28058594 19.55331249 N 12.05454316 14.65312886 22.91417149 H 12.66421352 14.73508225 23.71728112 N 10.31149609 15.20591500 24.32250954 C 10.73025373 14.85262379 23.09572380 H 12.42120680 14.34257528 22.02434642 NAME = C13H12N2O2S(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H12N2O2S/c1-9-5-2-3-6-10(9)14-13(18)15-12(16)11-7-4-8-17-11/h2-8H,1H3,(H2,14,15,16,18) # SMILES : S=C(Nc1ccccc1C)NC(=O)c1ccco1 # Smarts: Unknown # Reference code: KOFCIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.54809548 33.16411568 26.40478044 C 26.02564856 32.53107206 28.29621190 C 25.11370633 32.10258344 29.22739531 H 25.12893320 32.35234071 30.28151478 C 24.58043662 31.27380284 27.22249775 H 24.19562582 30.80092552 26.32723462 C 24.17830471 31.28828554 28.53003340 H 23.31575726 30.77628082 28.94028347 C 27.20477472 33.38876881 28.42649050 S 29.60936070 34.39199287 25.43926560 N 29.53777851 34.97076579 28.12667437 H 28.96447256 34.75327257 28.95973713 O 27.52943846 33.86777909 29.52327644 N 27.89520606 33.60523523 27.25360907 C 30.64563783 35.81063504 28.34636535 C 29.05716387 34.37076967 27.01269876 C 31.51390325 36.23681684 27.33033394 H 31.33690804 35.90544669 26.31135132 C 30.85729600 36.23015428 29.68554060 C 31.94330065 37.06744263 29.94895996 H 32.10949844 37.39175388 30.97730178 C 32.80905855 37.49295770 28.94119997 C 32.58676211 37.07249008 27.63207189 H 33.25041011 37.39322460 26.82935831 C 29.95126009 35.79845474 30.80710457 H 30.29331432 36.22630124 31.75615335 H 29.92484182 34.70465647 30.92730265 H 28.91051112 36.12283571 30.65435057 H 33.64768928 38.14627665 29.18038438 NAME = C19H17ClN4O3S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H17ClN4O3S/c1-12-9-13(2)23-19(22-12)24-28(26,27)17-6-4-16(5-7-17)21-11-14-10-15(20)3-8-18(14)25/h3-11,25H,1-2H3,(H,22,23,24)/b21-11+ # SMILES : Clc1ccc(c(c1)/C=N/c1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C)O # Smarts: Unknown # Reference code: YIXLEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.05275615 52.55454021 45.21294235 C 45.14954428 54.87602652 46.19684047 H 44.50306262 53.99551082 46.34375308 H 41.66462854 54.83854536 49.80508074 C 43.17469641 55.29831786 48.32427591 H 43.74938077 54.39112227 48.50994843 C 43.34423197 55.05312415 53.13386382 H 42.59534192 54.25223867 53.20186742 H 44.03906876 54.96388784 53.97609840 H 43.89604580 54.89590471 52.19677172 O 46.98351211 57.00866958 45.64974660 H 46.07854656 56.94847197 46.11357680 N 44.79505438 56.04952252 46.62633054 H 43.28261832 58.15731080 46.46902605 S 39.83148986 57.04637401 49.77549330 O 38.96973418 57.91806791 49.00345395 O 39.35732856 55.79692226 50.31610657 N 40.32878660 58.05670590 51.02869803 H 39.94857030 58.99794857 50.98285951 N 41.36783651 58.80925355 52.92886979 N 41.81031883 56.59897238 52.08934734 C 43.62926723 56.23491606 47.37717411 C 42.91727693 57.43452697 47.19743698 C 41.75508353 57.67717347 47.91684233 H 41.18340702 58.59033633 47.75918056 C 41.31201253 56.72863458 48.84410527 C 42.01946579 55.54376065 49.05746746 C 41.21182860 57.79278973 52.06641056 C 42.21740928 58.59033532 53.94364809 C 42.89398556 57.37127998 54.07069955 H 43.58418943 57.19772089 54.89444138 C 42.66274512 56.38848241 53.10524466 C 42.39813663 59.71158397 54.92300680 H 42.71553826 60.62255854 54.39828402 H 43.13714951 59.46599060 55.69361813 H 41.44059187 59.94227664 55.40976561 Cl 48.33705640 51.59194051 43.77962983 C 46.72882189 53.38866841 45.02574679 C 47.91480279 53.18530713 44.34329428 C 48.78607832 54.25874587 44.09920210 H 49.71543316 54.08252713 43.56003664 C 48.46560616 55.53427728 44.54005335 H 49.13352974 56.37391306 44.35401674 C 47.26973407 55.76884467 45.23747071 NAME = C14H19Br:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H19Br/c1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13/h5-6,9H,7-8H2,1-4H3 # SMILES : Brc1ccc2c(c1)C(C)(C)CCC2(C)C # Smarts: Unknown # Reference code: KOHGOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.94483254 17.81698826 30.32212048 C 30.83027915 19.73379069 29.85817838 H 30.00523523 20.27423631 30.32177449 C 30.46193360 22.52438518 28.92373392 H 29.67468877 22.25877747 29.64086579 H 30.16665368 22.13971474 27.93817240 H 30.49065709 23.62215136 28.86630788 Br 31.80432344 15.74036801 29.24499038 C 34.16570783 20.40239977 28.04267391 C 32.89745179 18.32672055 28.70285592 H 33.70207786 17.75036003 28.25096798 C 31.82977779 17.65074769 29.27286721 C 31.88798574 20.45529414 29.27969374 C 32.95434940 19.73141831 28.70416003 C 35.48411680 19.73820394 28.48759822 H 35.56854650 19.72388726 29.58262969 H 36.33767697 20.30429596 28.08756822 H 35.58303690 18.70654776 28.12663853 C 34.03144539 20.27097983 26.50803058 H 34.89344911 20.73537299 26.00723196 H 33.11779531 20.75315465 26.13713782 H 33.98986940 19.21663685 26.20415266 C 31.84806314 21.98757622 29.33438253 C 32.88519480 22.58525052 28.36275277 H 32.49214235 22.51998734 27.33564387 H 32.99424989 23.65946775 28.57723514 C 34.23499916 21.89008823 28.44190715 H 34.63465445 21.96722861 29.46560708 H 34.96582131 22.39644739 27.79284158 C 32.15266363 22.44425717 30.77991831 H 32.11713947 23.54120845 30.85163920 H 33.14449339 22.11027406 31.11098791 H 31.41858170 22.03414742 31.48617945 NAME = C16H16O6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H16O6/c1-19-15(17)9-21-12-6-7-13-11(8-12)4-3-5-14(13)22-10-16(18)20-2/h3-8H,9-10H2,1-2H3 # SMILES : COC(=O)COc1ccc2c(c1)cccc2OCC(=O)OC # Smarts: Unknown # Reference code: KOLRAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.95697498 43.94441368 33.49515985 H 28.92781784 44.03607795 33.01151305 C 26.88650776 44.73341979 32.99568664 C 24.53077043 45.42849605 33.10435734 C 21.60907787 45.49128624 32.04408862 C 24.72868207 46.27922091 32.03091690 H 23.91745569 46.87926302 31.62449907 C 22.23359120 46.03264102 33.33180499 H 22.47340360 47.10113894 33.21469669 H 21.47926346 45.94805169 34.12694344 C 27.06433595 45.61739852 31.89960378 H 28.04529073 45.69248105 31.42988985 H 29.99847890 42.03226976 33.49915569 C 26.00641630 46.36550640 31.43526696 H 26.14486976 47.03902149 30.58946424 C 20.03710275 46.01237280 30.35700730 H 20.73373584 45.77489270 29.54396174 H 19.40795621 46.86544176 30.09004786 H 19.42215467 45.12969291 30.57106328 O 23.34011221 45.27898125 33.77062812 O 20.76159003 46.42310294 31.53746632 O 21.80411068 44.39937625 31.56637062 C 27.75546460 43.08904910 34.56267212 C 26.47868877 42.98796257 35.17032896 H 26.35904659 42.29980719 36.00587511 C 25.43011464 43.74172754 34.70363016 H 24.45009474 43.65805778 35.16834530 C 30.00372572 42.32924030 34.56293928 H 30.44023793 43.34234776 34.62065705 O 28.71133860 42.28492362 35.12363375 H 32.79081005 39.49734244 35.35126971 C 30.89991581 41.37089685 35.33182935 C 33.11280966 40.54447611 35.40473246 H 33.25224662 40.82291463 36.45647430 H 34.03774835 40.69239239 34.84124118 O 32.13951498 41.40619555 34.77753849 O 30.58349133 40.68853616 36.27593546 NAME = C14H16O4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16O4/c15-13(16)10-6-5-8-3-1-2-4-9-7-18-14(17)12(10)11(8)9/h2,4-5,9-12H,1,3,6-7H2,(H,15,16)/t9-,10+,11+,12+/m1/s1 # SMILES : OC(=O)[C@H]1CC=C2[C@@H]3[C@H]1C(=O)OC[C@H]3C=CCC2 # Smarts: Unknown # Reference code: KOMQAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.60393569 31.28970514 28.98488517 O 31.06008046 34.97591966 32.23462924 O 30.20413321 31.62129264 29.81161042 C 31.22925005 33.63057104 32.07202557 C 29.99059607 32.79092762 32.35067208 C 30.24266169 31.28536966 32.18116690 C 31.09114895 30.70499167 33.31367353 C 30.59970027 31.16478660 34.65190103 C 29.80925199 32.22941033 34.85523731 C 29.33837717 33.11413857 33.72249736 C 29.52527694 34.61440292 34.08418200 C 29.81135729 35.41101046 32.81622443 C 29.37271871 32.63628724 36.24486096 C 27.92728195 33.15543545 36.37156168 C 27.66166607 34.52889516 35.80739399 C 28.35268643 35.17117573 34.85539448 C 30.78551338 30.89648269 30.81475984 H 29.27288056 33.10378541 31.57493612 H 29.24597047 30.80785231 32.22819885 H 30.92157666 30.58131518 35.51895547 H 28.25234755 32.95944733 33.59633649 H 30.44257312 34.71094575 34.69237410 H 29.95708561 36.47603510 33.03268528 H 28.99700638 35.32016092 32.07699914 H 29.50476767 31.77696408 36.91659905 H 30.04451188 33.42339416 36.62975770 H 27.66753288 33.18216102 37.44110357 H 27.22194189 32.42808531 35.93040200 H 26.81385929 35.05763636 36.25103854 H 28.04161585 36.18774979 34.59708731 O 31.57539106 30.00522143 30.59865177 O 32.29269918 33.20619388 31.68167905 H 32.14631827 30.98639305 33.16609185 NAME = C15H16O2Si:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H16O2Si/c1-2-15(16)18(17,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12,15-17H,1H2/t15-/m1/s1 # SMILES : C=C[C@@H]([Si](c1ccccc1)(c1ccccc1)O)O # Smarts: Unknown # Reference code: KOMROT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.85816594 45.37107214 44.42397297 C 48.44953146 43.76692542 45.74287154 H 47.84791476 44.12588165 46.57835727 C 50.00093510 39.66152578 42.28249282 C 50.00641788 38.26984112 42.18756369 C 51.19276461 37.59575923 41.89070661 C 52.36883685 38.31912030 41.68608617 C 52.35989990 39.71208203 41.77939681 H 49.06694771 40.17335329 42.52198123 H 49.08451080 37.70983330 42.34736060 H 51.19997954 36.50781377 41.81861056 H 53.29674513 37.79668336 41.45106276 H 53.28386380 40.26386301 41.60130120 Si 51.10882438 42.28520615 42.18194710 O 53.56217061 42.76279877 41.18147690 O 50.50737461 42.98182162 40.79558180 C 52.89196478 42.98881679 42.43617348 C 52.84264894 44.41969691 42.85000651 C 53.11988208 45.47187069 42.06986680 C 51.17632292 40.40902655 42.08177889 C 49.99823035 42.83771137 43.58228782 C 49.22694594 44.00733585 43.46482645 C 49.97713526 42.14519836 44.80564819 H 51.16107958 43.05539625 40.08427924 H 54.36421350 43.31450302 41.17716330 H 53.37319059 42.40180783 43.24418693 H 52.53776631 44.58526478 43.88706722 H 53.05961871 46.48814756 42.45513644 H 53.39835613 45.35799309 41.02126745 H 49.23068383 44.55839830 42.52389026 H 50.55778702 41.22784146 44.92140910 C 49.21237273 42.60539833 45.87855527 H 49.20710613 42.05468688 46.81962177 NAME = C5H9NO:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3- # SMILES : C/C(=C/C(=O)C)/N # Smarts: Unknown # Reference code: KUBWIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.94896672 17.82459300 28.24469668 N 12.75363409 15.26494507 28.77611230 C 13.57712037 18.58537065 26.06969239 C 13.25632141 17.49378668 27.07436973 C 13.33920742 16.12523399 26.64157061 C 13.09142422 15.05899200 27.49038454 C 13.18510004 13.63566435 27.02302924 H 13.60727037 15.90891408 25.61020136 H 14.57014518 19.00013410 26.29785327 H 12.85265115 19.40208598 26.17515407 H 12.22117347 13.12076511 27.14851829 H 13.93386464 13.08243189 27.60893178 H 13.46776526 13.58586415 25.96712298 H 12.56967634 14.49413953 29.40280907 H 12.69846513 16.25703472 29.06076014 NAME = C14H11NO4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H11NO4/c1-10(16)18-13-9-14(17)19-12(15-13)8-7-11-5-3-2-4-6-11/h2-9H,1H3/b8-7+ # SMILES : CC(=O)OC1=[N]=C(OC(=O)[CH]1)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: KUFNUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.28930821 24.29642945 26.10659360 C 11.71298708 23.38457490 26.98209189 C 10.78882514 23.81215539 27.94232484 C 10.44549707 25.16267525 28.01961603 C 11.02257007 26.07741232 27.14295785 H 13.82243079 25.49297476 24.04788081 H 13.00688365 23.94363884 25.36636274 H 11.98335144 22.33064731 26.91939754 H 10.33981256 23.09244378 28.62640179 H 9.72691867 25.50341033 28.76459390 O 13.45919439 28.76933777 23.71607635 O 13.40480638 30.97486903 23.23845485 N 14.79915802 27.25435809 22.51138894 C 13.89012306 29.91129024 22.94363346 C 14.84537495 29.59616113 21.92124601 C 15.24183455 28.29512417 21.76222270 C 13.93183645 27.53347450 23.45206943 C 13.41797323 26.47456737 24.29054898 C 12.51948260 26.67097012 25.28481409 H 15.22231775 30.41248140 21.31722254 H 12.17125997 27.69316370 25.45169009 H 10.75481788 27.13320558 27.20270361 C 17.79318645 27.86042984 19.14746581 H 18.62394933 28.44624508 18.74704575 H 17.07170175 27.63796423 18.35023147 O 16.09636398 27.84901931 20.77691475 O 17.40306129 29.73787188 20.62883802 C 17.11816466 28.63381847 20.24357752 H 18.15593335 26.89891113 19.53202100 NAME = C14H11BrN2O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H11BrN2O3/c1-19-14(18)12-6-10(11(7-16)13(17)20-12)8-2-4-9(15)5-3-8/h2-6,10H,17H2,1H3/t10-/m1/s1 # SMILES : COC(=O)C1=C[C@@H](C(=C(O1)N)C#N)c1ccc(cc1)Br # Smarts: Unknown # Reference code: KUJXIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.71164157 29.28931211 32.98889180 O 34.99861917 30.78049045 32.27152643 C 34.12529193 29.65597315 32.04145352 H 33.33028772 30.03572071 31.39455396 Br 40.07347633 36.01003720 27.59058004 O 36.31128675 29.43243072 33.55253122 O 38.01649715 31.42578354 34.02446830 C 36.91067077 31.72862089 33.25266699 C 38.62514072 33.75188929 34.00004705 C 38.81548337 32.45810716 34.40833629 C 37.57215049 34.12277801 32.96960918 H 36.97377735 34.96731879 33.35321887 C 38.17841734 34.58295731 31.64401660 C 36.65836399 32.95058375 32.76391366 H 35.76208466 33.08500976 32.16320603 C 36.06734978 30.51509307 33.06167384 C 38.93592294 33.70272990 30.86197757 H 39.09489034 32.67638744 31.19608901 C 39.47303221 34.74880091 34.52132569 C 39.50084338 34.11746738 29.65856257 H 40.08890999 33.42860733 29.05516537 C 37.99910711 35.89466654 31.19830064 H 37.42110465 36.59606839 31.80212991 C 39.30433601 35.43273026 29.23594335 C 38.55914146 36.33044028 29.99637032 H 38.42059454 37.35593546 29.65951495 N 39.82474381 32.00753534 35.20307902 H 40.38858902 32.70431636 35.67628917 H 39.66148425 31.13817404 35.69741205 N 40.17712264 35.56798417 34.97133555 NAME = C17H10F3NO4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H10F3NO4/c18-17(19,20)15(11-6-12-4-2-1-3-5-12)25-16(22)13-7-9-14(10-8-13)21(23)24/h1-5,7-10,15H/t15-/m1/s1 # SMILES : O=C(c1ccc(cc1)N(=O)=O)O[C@@H](C(F)(F)F)C#Cc1ccccc1 # Smarts: Unknown # Reference code: KUJXUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.30259017 48.71978785 58.73433570 C 30.31541224 48.32336732 60.02027821 C 29.14838608 48.27225158 60.94647018 C 28.10792090 47.38709731 60.62961640 H 28.19071117 46.77943664 59.73023210 C 26.99380784 47.29274054 61.45461276 H 26.17168929 46.61587593 61.23546221 C 26.93951507 48.09376552 62.59354633 C 27.95871682 48.98140203 62.93012209 C 29.06999622 49.06906705 62.09822424 H 29.87941699 49.75412410 62.33877482 O 31.24888176 49.22899950 60.45083178 O 30.43304771 47.65025887 59.01825510 F 31.34843633 51.11835285 58.44656330 H 35.66783682 46.22353380 61.17862571 H 27.86758100 49.58472415 63.82999736 N 25.75152995 47.99749066 63.48150972 O 24.86596435 47.20495867 63.15918253 O 25.73111130 48.71619774 64.48118525 C 32.47615740 50.82103381 59.13429742 C 33.61710984 48.98563799 60.37003371 C 34.60740439 48.67167736 60.99945338 C 35.76590063 48.30805428 61.73709828 C 36.47626365 49.27957074 62.46987857 H 36.12612960 50.31070486 62.46159614 C 37.61042269 48.91945629 63.19144350 H 38.15445431 49.67770575 63.75404156 F 32.58269306 51.70232376 60.15197390 F 33.52990584 51.00288066 58.30719052 C 38.05019788 47.59334093 63.19664004 H 38.93808151 47.31548602 63.76401935 C 37.35087905 46.62378941 62.47355074 H 37.69195405 45.58884463 62.47586195 C 36.21717483 46.97334513 61.74604534 NAME = C14H16O2S2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16O2S2/c1-2-7-16-13-12-11(5-8-15-12)4-6-14(13)17-9-3-10-18-14/h1,5,8,13H,3-4,6-7,9-10H2/t13-/m0/s1 # SMILES : C#CCO[C@H]1c2occc2CCC21SCCCS2 # Smarts: Unknown # Reference code: KUPNEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.65340382 29.28217196 32.51159064 S 22.61520816 31.50699887 29.45195513 O 23.56631416 36.57848771 30.03562413 O 22.68679590 34.04545922 28.29525812 C 22.47030908 33.03223079 30.47504017 C 23.16757150 34.15214138 29.65492541 C 22.81250848 35.45431615 30.27349796 C 20.99342450 33.39682390 30.74003816 C 22.13492372 30.21808246 30.65009604 C 23.51266351 34.69875603 27.32777275 C 22.96084110 37.59300154 30.72557715 H 24.25649691 33.97658958 29.66501652 H 20.51798847 33.50967259 29.75442532 H 23.58750144 35.78063245 27.53804992 H 22.97731473 34.58203527 26.37524881 H 23.43327740 38.56375986 30.64042100 S 23.47474992 32.92662057 32.02510941 C 21.75712754 35.74194782 31.09216663 C 20.81229043 34.68481417 31.56266103 C 22.82757959 31.40377147 32.78701523 C 22.97595717 30.15699604 31.92139374 C 21.85840201 37.13899577 31.39018120 H 19.76820889 35.02410740 31.48867086 H 21.00346917 34.47876534 32.62885601 H 20.48351152 32.56221835 31.23909878 H 21.77921667 31.55457249 33.08774646 H 23.41600619 31.31595530 33.71018485 H 24.03441237 30.01012015 31.66216334 H 21.06590110 30.31738135 30.89502615 H 21.20111325 37.73069052 32.01829107 C 24.85328105 34.12716148 27.21886122 C 25.96100613 33.64584077 27.14737432 H 26.93741445 33.21447564 27.08254557 NAME = C16H13BrClNO:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H13BrClNO/c17-12-3-1-10(2-4-12)16-9-14-8-11-7-13(18)5-6-15(11)19(16)20-14/h1-7,14,16H,8-9H2/t14-,16+/m0/s1 # SMILES : Brc1ccc(cc1)[C@H]1C[C@H]2ON1c1ccc(cc1C2)Cl # Smarts: Unknown # Reference code: KURJAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.88388485 21.32398012 32.10692999 C 32.32560973 21.48694283 33.51349835 H 31.89884372 20.65511159 34.09076201 C 31.67805261 22.84564342 33.95055643 H 30.87695198 22.69409637 34.68405888 C 29.65991023 23.14998637 32.37057796 C 29.43262068 21.67359711 32.14194603 C 28.14820423 21.13276111 32.04096481 H 27.27368927 21.77930926 32.11437316 C 27.97905428 19.76074097 31.86524104 C 29.07677374 18.90268205 31.77918230 H 28.92622974 17.83465541 31.63553257 C 30.35843327 19.44075389 31.85530440 H 31.23603123 18.80122669 31.76378151 C 30.53838499 20.81373567 32.03359324 O 31.88822268 22.67995288 31.61238498 C 33.83388789 21.46046410 33.65679435 C 34.39605408 21.43220085 34.93956940 H 33.74832383 21.42023931 35.81852268 C 35.77773892 21.41391359 35.12348380 H 36.20404193 21.38586051 36.12443575 C 36.60634946 21.42597261 34.00261475 Br 38.49986058 21.40256915 34.23782551 C 36.07357120 21.45103525 32.71616080 C 34.68759075 21.46636586 32.55090975 H 29.33463140 23.71791225 31.48503178 H 32.42986705 23.50571625 34.39654841 C 31.14541944 23.41435242 32.62237920 H 31.40023598 24.47138438 32.47919098 H 29.05296439 23.50584744 33.21731751 H 36.73147955 21.45762176 31.84905173 H 34.26134321 21.47937425 31.54955184 NAME = C14H11ClN2O4S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m1/s1 # SMILES : O=C1N[C@@](c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl # Smarts: Unknown # Reference code: YUCCIJ02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.86548675 29.52834600 32.92604277 H 8.63524744 28.74624595 34.42099786 O 12.28686584 22.54168466 27.88737213 Cl 8.97780844 26.13642920 34.89003633 S 10.79302641 28.70056825 33.75775503 O 12.49579596 26.80968274 29.28818567 H 13.19225222 26.73315860 28.61495483 N 11.76576645 24.55984606 28.92016676 H 10.86409204 24.69632310 28.47727712 C 9.94759385 26.01039377 33.45113020 C 10.68618037 27.09038000 32.94702209 C 11.42529976 26.92709278 31.77264381 H 11.98372408 27.77598204 31.38628717 C 11.44654185 25.70298011 31.10287494 C 10.71414758 24.63186955 31.62315134 H 10.72362807 23.66695137 31.11742748 C 9.96392612 24.78482262 32.78453956 H 9.38496785 23.95445396 33.18455564 C 12.32142974 25.51727708 29.86546042 C 12.55854758 23.45582896 28.64895654 C 13.77692571 23.64976664 29.49131396 C 13.65080025 24.84046450 30.20547076 C 14.65221648 25.27391927 31.06496939 H 14.55449500 26.20202445 31.62831583 C 15.79455021 24.47507356 31.18715784 H 16.59792646 24.78779795 31.85382724 C 15.92087429 23.27681150 30.47156147 H 16.82059543 22.67402486 30.59191520 C 14.90778182 22.84883790 29.61005823 H 14.98784390 21.92082046 29.04453923 O 11.51588371 29.56647399 32.85382051 O 11.22623033 28.47738757 35.11636066 NAME = C14H13N3O:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H13N3O/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)15-16-17/h1-9,14,18H,10H2/t14-/m0/s1 # SMILES : O[C@H](c1ccccc1)Cn1nnc2c1cccc2 # Smarts: Unknown # Reference code: KUVCEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.32649425 53.66725520 48.01648004 C 43.81101625 55.43669560 45.97382764 C 42.71095209 56.25175342 46.26212067 H 42.57205822 56.62009750 47.27726950 C 41.81568702 56.60671887 45.25192595 H 40.96587266 57.24836963 45.48535595 C 42.00674843 56.14851764 43.94762682 H 41.30743386 56.42875841 43.16008645 C 43.10399669 55.33637937 43.65429076 H 43.26692733 54.98241653 42.63639800 C 44.00142398 54.98517853 44.66212126 H 44.18991122 54.35772799 52.92800029 O 44.75404803 55.96105007 48.11331467 H 45.45097368 55.72610573 48.74598943 N 47.01433631 51.98930729 49.23714434 N 46.31520332 52.30985879 48.19271079 N 45.24036881 53.06855262 48.58035152 C 46.41397343 52.53911670 50.35038881 C 45.26167801 53.24690565 49.93714847 C 44.33309890 53.60026081 47.58225672 H 44.30997585 52.88376569 46.75238859 C 44.76081201 54.99392074 47.06312845 H 45.77642270 54.89680555 46.63985101 H 44.86448811 54.35964637 44.42565786 C 46.77085740 52.48117252 51.70579143 H 47.65749995 51.93463902 52.02330809 C 45.95179103 53.14343512 52.60788914 H 46.19376645 53.12432516 53.66992393 C 44.80182225 53.85028550 52.18263450 C 44.43174632 53.91963454 50.84609358 NAME = C17H20PS:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H20PS/c1-15(2)13-14-18(19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,1,13-14H2,2H3 # SMILES : CC(=C)CCP(c1ccccc1)(c1ccccc1)[S] # Smarts: Unknown # Reference code: KUXGAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.87977528 25.03780338 13.44417420 H 16.24562092 25.28656562 14.10719669 C 16.88839942 23.21267033 14.15749943 H 16.21542851 22.93408270 14.98052958 H 17.83255109 22.66774346 14.31710715 C 16.26688010 22.80473317 12.84161045 C 17.15515718 22.84493395 11.62795035 H 16.62556826 22.50697204 10.72946372 H 17.53527623 23.85955119 11.43341272 H 18.03984300 22.20549637 11.77117328 C 14.98635384 22.41695062 12.77429426 H 14.35619838 22.38064956 13.66393521 H 14.52839080 22.11657716 11.83118628 C 16.64827685 24.90593930 17.07026023 C 15.45967129 25.64974107 17.05176471 H 15.31838634 26.45123393 16.32598515 C 14.45278838 25.38071228 17.97774647 H 13.53255338 25.96476496 17.96157011 C 16.82041964 23.89997860 18.02558143 H 19.64037354 26.95611583 17.33470709 P 17.97061816 25.19331427 15.82716167 C 14.62617694 24.37071794 18.92742710 H 13.83824384 24.16373892 19.65167638 C 15.81047585 23.63319682 18.95122242 H 15.95139707 22.84770833 19.69371046 H 17.75635400 23.33920568 18.03119203 C 18.15669858 27.01664298 15.77515101 C 17.42939552 27.83746767 14.90214031 H 16.73304259 27.40831356 14.18272667 C 17.59818392 29.22314319 14.93613219 H 17.03464878 29.85216610 14.24696230 C 18.48619451 29.79872837 15.84465815 H 18.61640174 30.88058193 15.86980506 C 19.21428581 28.98444549 16.71552526 H 19.91524452 29.42849597 17.42224555 C 19.05549214 27.60096701 16.67804721 S 19.63633043 24.23424171 16.20085516 NAME = C16H16N2O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H16N2O/c1-12-3-5-14(6-4-12)11-17-16-9-7-15(8-10-16)13(2)18-19/h3-11,19H,1-2H3/b17-11+,18-13+ # SMILES : O/N=C(/c1ccc(cc1)/N=C/c1ccc(cc1)C)\C # Smarts: Unknown # Reference code: KUYWAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.35503723 31.07635761 25.09859430 H 31.71631655 30.26819494 26.55705299 H 31.13950534 31.88335911 26.09707026 C 32.05066232 31.22064845 29.12220706 H 31.11917954 31.01111368 28.59770603 C 32.08675965 31.07155742 30.50330663 H 31.20383252 30.74656804 31.05259202 O 33.92822578 32.73678458 25.03782018 H 34.69547412 33.29364774 24.83125999 N 34.05376623 32.59747887 26.43570015 C 33.12092473 31.85744053 26.94391978 C 33.17768924 31.66495081 28.40707285 C 33.26810874 31.31889443 31.22134601 C 34.39841857 31.77549743 30.51040527 H 35.31006918 32.02391335 31.05459491 C 34.34976275 31.94581231 29.13556889 H 35.22533865 32.30614198 28.59799052 N 33.24826357 31.15075562 32.60634192 C 34.27164017 30.67005905 33.21819905 H 35.15521639 30.30183889 32.66340967 C 34.34284664 30.54812168 34.67053104 C 33.29694446 30.98117172 35.50737520 H 32.41025880 31.41803698 35.04927393 C 33.40040472 30.84928466 36.88356130 H 32.58060640 31.18920154 37.51919092 C 34.54334619 30.28560394 37.48156409 C 35.58103798 29.85722079 36.64525207 H 36.47721552 29.41721143 37.08517960 C 35.48404610 29.98509795 35.26128630 H 36.30299433 29.64494284 34.62464543 C 34.63775125 30.15223848 38.97667320 H 34.56583305 31.13347164 39.46812751 H 33.81763254 29.53595202 39.37289039 H 35.58449485 29.69072178 39.28191037 NAME = C5H11O6P:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C5H11O6P/c1-8-5(9-2)3-10-12(6,7)11-4-5/h3-4H2,1-2H3,(H,6,7) # SMILES : COC1(OC)COP(=O)(OC1)O # Smarts: Unknown # Reference code: OQUPEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.41768445 12.89434655 16.79158032 H 17.37512157 12.19418316 15.51570214 H 19.12349804 11.83661358 15.52180184 O 18.51287211 13.74591170 14.87422472 O 19.43543187 15.15354297 16.53038762 C 19.44738181 15.72894658 14.11883091 H 18.48619542 16.25042580 14.17516335 C 19.55153616 14.65419921 15.21734590 C 18.32018465 16.00794487 16.79889023 H 17.37988650 15.58508292 16.41364458 H 18.47591849 17.01583890 16.38514172 H 18.25822519 16.08222176 17.88959527 H 21.02990025 13.38862773 14.25357458 H 21.07884299 13.34701330 16.04882952 P 22.00223825 16.23032015 14.26872870 O 20.47215602 16.72932316 14.26851616 O 22.00967621 14.95652879 15.23305499 O 22.21192024 15.54879406 12.81286004 H 22.71268058 16.14882763 12.23641234 O 22.95690321 17.28583553 14.61385828 H 19.51969704 15.24288921 13.13530232 C 20.93916514 13.98811881 15.17175112 NAME = C14H16N2O3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H16N2O3/c1-14(2,13(18)19)16-12(17)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15H,7H2,1-2H3,(H,16,17)(H,18,19) # SMILES : O=C(NC(C(=O)O)(C)C)Cc1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: LACCEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.71016571 28.58594174 29.01613871 H 15.83786565 27.03214630 30.25409672 C 17.58316682 27.91033566 31.13893287 C 18.51857522 28.14721861 32.20889828 C 18.53962262 27.80137204 33.57072480 C 16.28798570 27.17437854 31.24831882 C 15.21201052 27.82968307 32.13579669 O 14.31359645 27.16138793 32.64777686 N 15.34223687 29.17638221 32.26761413 C 14.52543637 30.03508403 33.12108583 C 13.05277631 30.04465381 32.66024032 C 14.64860835 29.61583524 34.60392280 H 17.72552647 27.22243917 34.00818315 H 16.43029951 26.16749654 31.66577109 H 16.15813945 29.62510980 31.85277087 H 12.65734793 29.02529514 32.72709967 H 12.45405112 30.70936161 33.29287049 H 12.97765892 30.38293684 31.61880282 H 14.06689492 30.28623412 35.24652216 H 14.27044806 28.59321414 34.71212681 H 15.69932594 29.63837959 34.92121857 C 15.12243560 31.43825031 32.95338673 O 14.44666070 32.37112401 33.66911156 O 16.09025068 31.71031558 32.27091575 H 14.90575468 33.21735690 33.50570897 N 19.31386414 29.12258126 30.33919685 H 19.88548591 29.65474073 29.69818670 C 19.61384940 28.21309253 34.35020313 C 20.66935264 28.96731063 33.79786107 C 20.67414428 29.32838163 32.45445269 C 19.59224924 28.91310168 31.67355276 H 19.64498868 27.95115881 35.40755533 H 21.49702019 29.27528264 34.43619792 H 21.48974309 29.91539441 32.03150999 NAME = C14H17NOPS2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H17NOPS2/c1-11(15-17(18)16-9-10-19-17)13-8-4-6-12-5-2-3-7-14(12)13/h2-8,11,15,17H,9-10H2,1H3/t11-/m1/s1 # SMILES : C[C@H](c1cccc2c1cccc2)N[P@]1([S])OCCS1 # Smarts: Unknown # Reference code: LADHON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.82731808 30.80200681 27.22797485 H 9.97774141 32.67781866 28.60001866 H 10.94249881 33.11914172 30.84642383 C 11.90955923 27.66944075 28.13526701 H 11.94344759 27.44473055 29.20836422 H 10.85311676 27.80271269 27.86103953 H 12.31582786 26.81464520 27.57967942 S 13.44241849 29.85900402 23.59874190 S 13.99978769 32.08033316 26.10294341 P 13.77312885 30.04914596 25.48801579 O 15.15806641 29.50330131 26.17760802 N 12.66667631 29.19212867 26.38453385 C 15.35301521 31.65568700 27.25564067 C 16.10350558 30.50040876 26.60371451 C 12.70665286 28.94401180 27.82715373 C 12.22951666 30.11309528 28.68513522 C 11.23591499 30.95557853 28.22667771 C 11.29541232 32.28109710 30.24395980 C 12.32049039 31.45061085 30.76212377 C 12.88817239 31.69543338 32.03969219 C 13.88164971 30.88740887 32.54590452 C 14.34781072 29.79105600 31.78700108 C 13.81782567 29.52434154 30.54202366 C 12.79545795 30.33951413 29.98066046 H 11.82765001 28.93353484 25.87538634 H 14.95003042 31.38247505 28.24000877 H 15.99670956 32.53764832 27.36247561 H 16.68864893 30.84833916 25.73897725 H 16.77013802 29.99597705 27.31628623 H 13.76263471 28.75290096 28.05942019 H 12.51771085 32.54309755 32.61830682 H 14.30700511 31.08837236 33.52892255 H 15.13074142 29.14845747 32.18988423 H 14.19532201 28.66610779 29.98829006 NAME = C7H6ClN3S:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H6ClN3S/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11) # SMILES : NNc1nc2c(s1)cc(cc2)Cl # Smarts: Unknown # Reference code: LAPCAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 50.85811884 42.87443054 41.53623947 N 48.78559419 42.92055101 42.65067862 N 47.78144123 43.77211084 43.12967748 C 51.56959374 43.63564338 40.62809932 C 51.55198269 45.73194596 39.33751643 C 50.95199217 44.85399128 40.23798049 C 49.73647358 43.46567301 41.82632373 H 46.88295267 43.29321367 43.10325169 H 49.12284987 42.15497689 43.23335804 H 47.97293943 44.09037330 44.08254284 H 51.08146201 46.66605944 39.03804100 C 52.81913404 43.30687433 40.08790890 H 53.30118499 42.37481830 40.37933752 C 53.42877842 44.17350147 39.18570584 H 54.39907721 43.93148399 38.75670624 C 52.79533240 45.36902518 38.82128998 Cl 53.58302013 46.43726068 37.68796587 NAME = C10H15NO5:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H15NO5/c1-9(2)5(6(11)12)3-4-10(9,7(13)14)8(15)16/h5H,3-4H2,1-2H3,(H2,11,12)(H,13,14)(H,15,16)/t5-/m1/s1 # SMILES : NC(=O)[C@H]1CCC(C1(C)C)(C(=O)O)C(=O)O # Smarts: Unknown # Reference code: LAPHIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 55.79126472 53.41164945 48.00336171 H 55.92797003 55.10211500 48.47421868 O 55.36270151 53.21429422 50.56831809 H 54.98136918 52.58296082 51.20899014 C 58.89513097 54.18650872 47.59385543 H 59.27026010 55.12676208 48.02358769 C 58.70664272 53.18404260 48.78414765 C 57.38464487 53.77767229 49.44435434 C 57.47623763 54.44079517 47.05005418 H 57.38560734 55.45590632 46.64635472 H 57.21462393 53.74259848 46.24203318 C 58.45215692 51.76553598 48.23689372 H 59.31940932 51.44993882 47.64263464 H 57.56726406 51.71026249 47.58798502 H 58.32102678 51.04815350 49.05229657 H 60.77595265 52.73257108 49.22374287 C 59.99185360 53.76614104 46.61475377 N 59.61286499 53.48223589 45.33194886 O 61.16696744 53.68271093 46.96314008 H 60.34473242 53.26733097 44.66559818 H 58.67307582 53.63182782 44.99373223 C 59.90493285 53.15425097 49.73716479 H 59.67994190 52.54509166 50.62108445 H 60.19053106 54.16232157 50.06688761 C 56.65572012 52.81353991 50.38389679 C 57.74190452 55.03457920 50.25808565 O 57.88884333 56.14364276 49.78928568 O 57.89563227 54.77497878 51.58139859 O 57.10954575 51.83288755 50.92929506 H 58.14273937 55.62419004 51.99703900 NAME = C16H13NO:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H13NO/c17-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-10,15H,11H2/t15-/m1/s1 # SMILES : N#C[C@H](c1ccccc1)CC(=O)c1ccccc1 # Smarts: Unknown # Reference code: LAPKEU01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.01084803 39.31214551 25.07993050 C 24.31534042 37.25122702 22.39392909 C 22.38418092 38.72000420 23.77700662 H 21.63047155 39.29626858 24.31325080 C 22.98839576 37.23130627 21.96727758 H 22.70812311 36.64292580 21.09395621 C 22.02217127 37.96662666 22.65584130 H 20.98586087 37.95427317 22.31808217 H 27.03166217 36.22816501 23.42906421 C 31.38135257 34.55717992 22.60569787 H 32.06941515 33.75976269 22.32606324 C 30.71321665 34.50939681 23.83059968 H 30.87948125 33.67617629 24.51327047 C 29.83832250 35.53424788 24.18977180 H 29.32334529 35.49726364 25.15150727 C 31.17146810 35.63641728 21.74634093 H 31.69675531 35.68611549 20.79267769 C 29.61911075 36.61634794 23.32879056 O 26.36310181 38.64765053 25.07043010 C 27.17918106 37.30786553 23.26408896 H 27.08008557 37.46964221 22.18243414 C 24.68761422 38.00227504 23.52045695 C 28.60667499 37.68217577 23.72854735 H 28.57922242 37.76691063 24.82640501 C 26.08968923 38.05269520 24.03664580 C 28.96778548 39.00539961 23.21764079 C 30.29534761 36.66155654 22.10543298 H 30.14837801 37.51076084 21.43706537 N 29.23955277 40.04579627 22.77712087 H 25.05596163 36.67276647 21.84324403 NAME = C16H10Cl2F3N3S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H10Cl2F3N3S/c1-8(10-7-13(17)25-15(10)18)23-24-12-5-6-22-14-9(12)3-2-4-11(14)16(19,20)21/h2-7H,1H3,(H,22,24)/b23-8+ # SMILES : Clc1sc(c(c1)/C(=N/Nc1ccnc2c1cccc2C(F)(F)F)/C)Cl # Smarts: Unknown # Reference code: LAPTUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.19148666 23.79607393 29.40709168 Cl 28.05884793 22.23315016 30.09884140 C 28.09779749 25.75314233 27.90799576 N 29.77741877 28.09829320 28.50673097 Cl 27.71501662 26.77771281 26.59228835 C 29.35514474 27.33342894 29.46959259 C 29.44707485 27.71450330 30.92609415 H 28.96671524 28.69071146 31.10441719 H 28.93854343 26.99130727 31.56890660 H 30.49339236 27.79108383 31.26435374 C 28.76283482 26.04660202 29.09211559 C 28.80009247 24.89405923 29.94753124 H 29.29334098 24.86886142 30.91566917 C 31.78513977 32.25724647 27.13858316 C 32.38011542 33.51339815 27.47588889 C 31.35274742 31.40272601 28.21014655 C 30.75602149 30.15056812 27.84155031 C 30.63749677 29.83987123 26.49377612 H 30.18822364 28.89825128 26.18993148 C 31.10493168 30.76237999 25.54609607 H 31.01356412 30.51999373 24.48356558 C 32.84834839 34.44474650 26.37600845 N 31.65869387 31.93209577 25.82534036 F 33.81411827 33.89070428 25.60284676 F 33.38534160 35.59041701 26.89587434 F 31.83755265 34.83578673 25.56180203 C 32.53458667 33.88944725 28.79500453 H 32.98965347 34.84894296 29.02979718 C 32.11014357 33.04298073 29.83698123 H 32.24224137 33.35510811 30.87192318 C 31.53188586 31.82567431 29.54866151 H 31.21864618 31.19676405 30.38389122 N 30.31409937 29.28895628 28.82464406 H 30.39835125 29.57208547 29.79842370 NAME = C15H12N2OS:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H12N2OS/c1-10-7-8-13-12(9-10)14(18)17(15(19)16-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,19) # SMILES : Cc1ccc2c(c1)c(=O)n(c(=S)[nH]2)c1ccccc1 # Smarts: Unknown # Reference code: LAQHAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.91334780 44.59455092 33.61085462 N 24.02105159 43.01363293 34.86244451 H 23.59037693 42.09360458 37.92200377 N 23.41230018 42.62671363 37.07625087 C 23.02823041 44.02304469 34.68344175 C 22.19589119 44.29459040 35.86364092 C 21.18743315 45.26563024 35.81070551 H 21.05281035 45.79944637 34.86978902 C 20.38724485 45.53968092 36.91608939 C 20.62380376 44.80595855 38.09717962 C 22.41204865 43.57814386 37.04984657 C 24.24225051 42.29856105 36.03462085 C 24.44814143 41.76467806 32.79497619 C 19.30263992 46.58174058 36.86583968 H 19.25131197 47.05634766 35.87912255 H 18.31736990 46.14332211 37.08048848 H 19.47309313 47.37184706 37.61131191 H 20.00940469 45.00241495 38.97741213 C 21.61522599 43.83989852 38.17562328 H 21.77823426 43.28618515 39.10087526 S 25.40486591 41.12692903 36.22020639 H 24.93057496 40.75454138 30.95645925 C 24.85424388 42.72962136 33.71343793 C 26.02822137 43.45439203 33.52347323 H 26.32000753 44.20705520 34.25436593 C 26.81583011 43.19593900 32.40320712 H 27.73786685 43.75615659 32.25109286 C 26.42427761 42.22409119 31.48081225 H 27.04195667 42.02375053 30.60569239 C 25.24026408 41.51109016 31.67678346 NAME = C14H16ClNO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16ClNO2/c1-10-9-14(11-3-5-12(15)6-4-11)16(13(10)17)7-2-8-18-14/h3-6,10H,2,7-9H2,1H3/t10-,14+/m1/s1 # SMILES : Clc1ccc(cc1)[C@@]12OCCCN2C(=O)[C@@H](C1)C # Smarts: Unknown # Reference code: LAVLEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.07556736 18.11690723 14.05338956 H 12.83724640 18.21437907 13.81425832 Cl 8.82331849 26.60728441 16.02801095 O 11.65789687 20.91823484 18.25656097 N 13.06250797 21.31670677 16.38325097 C 12.12082867 19.31896798 15.53682344 C 11.00056166 20.23538876 16.04032466 H 10.47715046 20.70449535 15.19700353 H 10.25365424 19.72992964 16.66268751 C 11.69423493 21.33381542 16.87798271 C 11.01952736 22.69303820 16.69649599 C 11.39720987 23.55520422 15.66159881 H 12.22482706 23.27865229 15.00807133 C 10.72873471 24.75972715 15.44942531 H 11.02943264 25.42955023 14.64583555 C 9.66336755 25.10264895 16.28170635 C 9.26222008 24.25477528 17.31398197 H 8.42624656 24.53358829 17.95296198 C 9.94244231 23.05473984 17.51317354 H 9.63588385 22.38656402 18.31723212 C 11.94819244 18.78005774 14.11945003 H 11.80663573 19.60103229 13.40229528 C 12.54236246 21.68806053 19.09110121 H 12.20109797 22.73901119 19.13024320 H 12.43267896 21.25872921 20.09448593 O 14.52118381 19.84450167 15.35951923 C 13.39184770 20.15117537 15.71185983 C 13.98991782 21.62187290 18.60676909 H 14.36707897 20.59334533 18.70517813 C 14.07220405 22.05122270 17.13710236 H 15.04409870 21.81187806 16.68959291 H 13.89654434 23.13248000 17.03246617 H 14.61869424 22.27091869 19.23361374 NAME = C16H15N3O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H15N3O2/c17-8-9-3-5-10(6-4-9)14-13-12(15(20)18-16(13)21)11-2-1-7-19(11)14/h3-6,11-14H,1-2,7H2,(H,18,20,21)/t11-,12-,13-,14-/m1/s1 # SMILES : N#Cc1ccc(cc1)[C@H]1N2CCC[C@@H]2[C@@H]2[C@H]1C(=O)NC2=O # Smarts: Unknown # Reference code: LAWKAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.03044438 29.91757923 35.63211475 H 33.61773485 29.12707010 34.99518763 C 35.08926832 30.74494625 34.82757137 H 35.47843864 30.06347717 34.04225328 N 36.11285477 31.06705529 35.83525821 H 36.68295093 28.18874483 35.41345851 C 36.23067229 29.89567360 36.72054021 C 34.78735334 29.40927699 36.87904447 O 31.93720998 31.22299121 35.55721794 C 34.56423141 31.97547983 34.12155517 C 34.05926719 31.86970645 32.82072925 H 34.06829514 30.90233515 32.31601433 C 34.08467702 30.06846646 38.06864729 N 33.00179263 30.78109348 37.56376161 H 32.34956960 31.28218981 38.16168000 H 36.64299987 30.21200762 37.69032340 H 34.73871711 28.32186263 37.02196316 O 34.39301405 29.99564508 39.24024808 C 34.55627335 33.22347537 34.75492926 H 34.96449280 33.30179943 35.76169570 C 34.04504820 34.34276150 34.10946070 H 34.03931691 35.31315230 34.60328529 C 33.52991198 34.22717051 32.80712715 C 33.54006909 32.97785627 32.16345533 H 33.14433621 32.89084714 31.15307316 C 33.00864714 35.37463288 32.13669254 N 32.58557522 36.31171929 31.58839269 C 37.45978334 31.26174494 35.28289926 H 37.41030198 31.82081344 34.34051325 H 38.03858024 31.87019413 35.99245942 C 38.09593655 29.84659156 35.13733379 H 38.08556086 29.51043864 34.09317348 H 39.14491566 29.85636659 35.45679547 C 37.22265109 28.92578681 36.02496341 H 37.80784294 28.36116267 36.76049851 NAME = C14H14NOPS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H14NOPS/c1-15-14(18)17(16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,18) # SMILES : CNC(=S)P(=O)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LAYDEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.53265208 25.43583157 23.54922017 C 19.54889117 27.20878345 17.66467233 H 17.67520723 27.80589042 18.56860378 H 20.00397687 26.23146096 17.87959387 H 20.36623731 27.93513265 17.54838485 H 18.96881567 27.15209158 16.73843283 S 20.58265587 27.57054072 20.61631640 N 18.66719047 27.60530904 18.74342491 C 19.05189068 27.77209000 20.01310224 C 17.25787248 27.03862615 22.27473209 C 15.91741278 26.66190312 22.44531749 C 15.57556127 25.72520254 23.42023001 C 16.56610392 25.15688588 24.22286641 C 17.90222015 25.52306073 24.04688127 C 18.25275149 26.46304594 23.07845578 H 16.29790570 24.42299630 24.98301236 H 18.67887273 25.07156420 24.66412039 H 19.29861603 26.72756162 22.92495736 P 17.55373005 28.29884929 20.99844827 O 16.39144605 28.45031051 20.05353389 C 17.99130780 29.85573566 21.82353920 C 18.96140931 29.96549263 22.82981333 C 19.22787155 31.20883522 23.40056259 C 18.52787849 32.34182825 22.97868685 C 17.55780279 32.23277927 21.98142450 C 17.28896136 30.99289306 21.40139589 H 19.51596148 29.09003718 23.16104971 H 19.98554521 31.29290746 24.17943575 H 18.73893848 33.31107693 23.43076184 H 17.00742154 33.11437777 21.65298435 H 16.53261937 30.88762107 20.62386990 NAME = C4H12F2N2S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C4H12F2N2S/c1-7(2)9(5,6)8(3)4/h1-4H3 # SMILES : CN(S(N(C)C)(F)F)C # Smarts: Unknown # Reference code: MAFSUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.72868018 22.53152704 20.07857359 C 20.61441577 21.02533594 19.61816986 H 18.01123635 21.72285363 19.88577775 H 19.92622964 20.18380848 19.45655495 H 20.36770362 20.64369411 22.74664966 H 20.83277603 21.50787649 18.65219537 F 19.73312648 23.11261412 22.70020785 H 18.87708170 23.09899264 19.14291717 H 18.30688845 23.18580637 20.84683092 N 21.94726888 21.92314475 22.21547619 C 23.18606384 22.53152696 22.71064601 C 21.30032816 21.02533587 23.17104963 H 23.90350767 21.72285358 22.90344196 H 21.98851418 20.18380833 23.33266462 H 21.54704029 20.64369408 20.04256978 H 21.08196790 21.50787649 24.13702410 S 20.95737205 23.03454263 21.39460976 F 22.18161733 23.11261405 20.08901142 H 23.03766225 23.09899262 23.64630239 H 23.60785564 23.18580624 21.94238867 NAME = C18H16O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)/t13-,14-,15-,16- # SMILES : OC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]([C@H]1c1ccccc1)C(=O)O # Smarts: Unknown # Reference code: LAZRAF04 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.51545790 31.67100333 27.60196737 O 25.45680762 36.93726036 27.15098511 C 27.34079344 34.47042660 28.31797570 C 28.22285855 34.42091735 27.22710788 C 26.36863103 33.46731408 28.43212038 C 26.27663303 32.44326077 27.49001190 C 27.15977632 32.40604190 26.41018460 C 28.13253845 33.39902497 26.28253092 H 28.98295730 35.19245703 27.10023579 H 29.62671227 35.69854222 29.25291549 H 25.67796404 33.49174669 29.27631408 H 27.09248956 31.60624971 25.67283677 H 28.82645170 33.37966099 25.44210767 O 28.26338454 35.45817443 32.12506299 C 29.05486070 35.85200209 31.29218733 C 27.39106847 35.56690786 29.34346854 C 28.77217754 36.07091016 29.83004170 H 26.77872109 35.27892550 30.20635360 O 30.33855453 36.18673739 31.59579583 O 27.53197946 37.66582174 26.62172346 C 26.74049366 37.27201720 27.45460113 C 28.40428639 37.55709392 29.40331876 C 27.02317790 37.05309143 28.91674426 H 29.01663543 37.84507852 28.54043569 C 28.45455868 38.65357319 30.42881417 C 27.57249471 38.70307760 31.51968328 C 29.42671782 39.65668901 30.31467033 C 29.51871368 40.68074107 31.25678053 C 28.63557147 40.71795520 32.33660902 C 27.66281255 39.72496875 32.46426192 H 26.81239874 37.93153520 31.64655512 H 26.16864355 37.42546088 29.49386983 H 30.11738392 39.63226019 29.47047582 H 28.70285706 41.51774588 33.07395869 H 26.96890015 39.74432932 33.30468598 H 30.42409214 36.08123989 32.56335961 H 30.27988631 41.45300111 31.14482559 NAME = C15H10N4O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H10N4O4/c20-14(21)10-4-11(15(22)23)6-12(5-10)19-8-17-18-13(19)9-2-1-3-16-7-9/h1-8H,(H,20,21)(H,22,23) # SMILES : OC(=O)c1cc(cc(c1)n1cnnc1c1cccnc1)C(=O)O # Smarts: Unknown # Reference code: LECDOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.39650604 20.79683399 35.34410792 C 26.66216483 21.29720143 34.25968320 H 26.47641850 22.36563868 34.15596209 C 26.15115919 20.40293996 33.32465258 H 25.57203594 20.75633048 32.47234960 C 26.38065422 19.03837880 33.50591798 H 25.99013020 18.31036069 32.79114710 C 27.56373633 19.40168622 35.43036667 N 28.00864030 21.31114753 37.67807130 N 27.07090772 18.53664329 34.54058180 H 27.65748014 25.36905078 35.68835275 H 27.02013216 28.39920101 34.36598919 H 31.44435693 21.63140784 31.16837487 O 30.74162776 23.74961412 30.64668742 C 30.51596939 23.17968468 31.69400846 C 29.73574857 23.76269633 32.82565430 C 29.50348910 23.04788988 34.00545442 H 29.89925103 22.04208721 34.12572973 C 28.75344112 23.63286769 35.02819627 C 28.87150486 23.28840048 37.49730578 H 28.12505818 18.98379099 36.26809384 N 28.50297872 22.90713462 36.22748558 N 28.58895607 22.34808535 38.36811771 O 30.95381161 21.91850770 31.96227225 C 28.25195049 24.92768777 34.89097752 C 28.50565903 25.64657579 33.71586819 C 29.23968229 25.06110701 32.68207265 H 29.42643041 25.61659921 31.76467256 C 27.99650026 27.03525167 33.51687995 H 29.35589652 24.23598779 37.70825006 O 28.16719603 27.69648352 32.51399604 O 27.30577580 27.49491075 34.59850678 NAME = C16H14N2O4S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H14N2O4S/c1-12-2-8-15(9-3-12)23(20,21)18-14-6-4-13(5-7-14)16(19)22-11-10-17/h2-9,18H,11H2,1H3 # SMILES : N#CCOC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: ZAQLOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.98615146 30.24020264 33.83597946 C 33.34169379 28.96766311 33.66104100 C 31.99932314 29.21177823 33.14669851 H 34.24412711 32.63752122 33.72918400 H 33.29038429 28.42458687 34.61637051 H 33.90738466 28.34104377 32.95481242 H 33.36668874 34.98129786 40.48867980 H 34.70447885 37.01861689 39.28047748 O 35.69452918 29.08807192 34.79043604 C 37.75482495 32.75674031 35.39811466 C 37.11118277 31.54276471 35.21048907 C 35.84397204 31.47970006 34.61132052 C 35.22608309 32.66968419 34.19644362 C 35.21789933 30.15227043 34.44449122 H 38.74892924 32.79475677 35.83698151 H 37.59098064 30.61386261 35.51555757 S 38.55653218 35.70548122 36.56365514 O 38.75360525 37.12044553 36.34008115 O 39.65873863 34.79656450 36.77604143 N 37.73649362 35.20250431 35.16189654 C 34.37785966 34.84711310 40.89745201 C 35.42443285 35.05815633 39.83831233 C 36.40256990 34.08935622 39.58251622 C 37.37841994 34.28508986 38.60610951 C 37.37461607 35.47090360 37.87050313 C 36.41227239 36.45820897 38.10753438 C 35.45021804 36.24593928 39.08795773 C 37.12320826 33.94860782 35.00203341 C 35.85556542 33.88915935 34.39743403 H 37.20323742 35.98774979 34.79144739 H 34.49292152 35.57422836 41.71439247 H 34.43907243 33.84216632 41.33088854 H 36.40517246 33.16366788 40.15907356 H 38.14461301 33.53476184 38.42374503 H 36.43523448 37.38690255 37.53891568 H 35.36150122 34.81229424 34.09083146 NAME = C14H18O6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H18O6/c1-3-17-13(15)9-19-11-5-7-12(8-6-11)20-10-14(16)18-4-2/h5-8H,3-4,9-10H2,1-2H3 # SMILES : CCOC(=O)COc1ccc(cc1)OCC(=O)OCC # Smarts: Unknown # Reference code: LEFMOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.36296744 45.67692039 28.66305145 C 19.18477976 46.67366087 30.55345207 C 17.48828166 48.28819134 30.96760698 H 16.85402769 47.52529390 31.44039747 H 18.09671073 48.75015518 31.75766206 C 16.67962792 49.30818312 30.19702936 H 16.08184863 48.82973645 29.41079447 H 15.99352643 49.82655335 30.87991867 H 17.32897279 50.05971170 29.73014825 H 27.18533452 38.72444485 24.88840513 C 28.60241737 38.16641710 26.44903773 H 29.20019662 38.64486376 27.23527262 H 29.28851882 37.64804683 25.76614840 H 27.95307249 37.41488850 26.91591883 O 24.39663125 42.36508149 26.66941934 O 26.07244091 41.12524117 24.92942696 C 23.54742986 43.01332013 27.53359227 C 21.82142402 44.70562465 27.73467696 H 21.19574457 45.45339428 27.25198276 C 22.72362606 43.98305952 26.95654176 H 22.80060207 44.16365101 25.88527367 C 25.24516440 41.38165055 27.21223265 H 24.67644868 40.55864276 27.68159987 O 26.90321084 39.84598056 26.62038338 H 25.91907799 41.79767945 27.98301543 C 26.09726340 40.80093736 26.09261447 C 27.79376364 39.18640887 25.67846009 H 28.42801745 39.94930634 25.20566945 O 20.88541389 45.10951861 29.97664774 O 19.20960457 46.34935919 31.71664024 C 21.73461528 44.46127998 29.11247479 C 23.46062096 42.76897527 28.91139006 H 24.08630044 42.02120566 29.39408428 C 22.55841894 43.49154042 29.68952527 H 22.48144295 43.31094894 30.76079337 C 20.03688069 46.09294946 29.43383439 H 20.60559624 46.91595748 28.96446732 NAME = C17H13NO2(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H13NO2/c1-2-7-18-16-5-3-12(10-19)8-14(16)15-9-13(11-20)4-6-17(15)18/h2-6,8-11H,1,7H2 # SMILES : C=CCn1c2ccc(cc2c2c1ccc(c2)C=O)C=O # Smarts: Unknown # Reference code: LEGFUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.86519274 28.85263818 29.15312591 N 34.48237531 24.02321867 30.14521908 C 32.30786862 26.88116409 30.09305302 C 33.75030292 25.01468092 29.51178246 C 32.16802355 27.15193680 28.72680235 C 33.60762040 25.26973411 28.14093258 H 34.08698628 24.64175204 27.39110275 C 32.81652975 26.34318401 27.76522461 H 32.67007720 26.58624692 26.71319360 C 34.53472325 21.74735010 29.13146743 H 35.14504879 20.99020844 28.63101304 C 35.27826500 23.01023155 29.48035552 H 35.71040772 23.45528653 28.57032494 H 36.13995623 22.77301272 30.12399759 C 31.32990579 28.28753478 28.30420675 C 33.24809847 21.50939605 29.38214987 H 32.61087695 22.24148663 29.87915248 H 32.78593934 20.56619375 29.09595267 C 33.45093829 25.24313867 31.77997917 H 31.79586545 27.51069356 30.82386817 C 34.30085431 24.13260731 31.51463350 C 33.65444368 24.77027587 34.13434879 C 33.09845549 25.80788737 30.49766401 C 33.13436451 25.55692843 33.09983191 H 32.48694507 26.40355096 33.33781310 C 34.81737243 23.33127877 32.54214137 H 35.44450014 22.46631666 32.33015238 O 33.70187921 24.50014212 36.51476521 C 33.31583717 25.10566420 35.52841058 H 32.64673817 25.99857034 35.63342543 C 34.48782244 23.66510889 33.84568589 H 34.86058749 23.07604585 34.68314625 NAME = C14H13NO3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H13NO3/c1-15-9-12(14(17)18-2)11(8-13(15)16)10-6-4-3-5-7-10/h3-9H,1-2H3 # SMILES : COC(=O)c1cn(C)c(=O)cc1c1ccccc1 # Smarts: Unknown # Reference code: LENWEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.45910841 28.54450540 21.75986183 C 25.11707267 27.85212450 20.56293068 H 24.64669041 28.13166538 19.62024730 C 26.38435726 27.26896480 20.56753282 H 26.90689947 27.08585611 19.62883478 C 26.97874040 26.91707131 21.78198254 H 27.96391087 26.45071032 21.79363598 C 22.31136912 27.35699261 25.63110976 C 23.08586457 27.32228565 24.41729640 H 22.66522894 26.72251767 23.61241754 C 24.30483291 27.94126334 24.26275257 C 24.84053162 28.68518540 25.37198046 C 24.12994524 28.68747595 26.55405085 H 24.51928251 29.22736815 27.41605057 C 22.22111984 28.10311498 27.97107438 H 22.81483289 28.65903456 28.70234521 H 21.24500613 28.58229395 27.83025337 H 22.04172613 27.08154992 28.32599051 C 26.06261111 29.52775477 25.38620909 C 25.03977943 27.74213303 22.98710644 C 26.31454414 27.15602092 22.98230173 H 26.78066882 26.87659879 23.92763793 N 22.94448941 28.06519303 26.70300192 O 21.21340013 26.83356384 25.82039459 O 26.65695751 29.85841267 26.40021360 C 27.61891569 30.73396594 24.08307865 H 28.46863111 30.19142866 24.51577946 H 27.78363442 30.92235686 23.01874155 H 27.48504213 31.67724741 24.62714725 O 26.42283948 29.93610662 24.14520019 NAME = C18H12O2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18H12O2/c1-3-13-9-10-15-16(11-13)20-18(19)12(2)17(15)14-7-5-4-6-8-14/h1,4-11H,2H3 # SMILES : C#Cc1ccc2c(c1)oc(=O)c(c2c1ccccc1)C # Smarts: Unknown # Reference code: LENYIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.84532960 16.64445408 26.41895380 H 11.97696909 15.74372168 25.85782652 H 9.62956944 19.35180779 26.86895564 C 11.52033893 18.86358994 27.80113070 C 10.37284829 19.66593981 27.59904136 C 7.58433188 24.95296903 29.46400150 H 6.70994659 25.58582839 29.31430641 C 7.59768329 24.00808692 30.49129289 H 6.73341893 23.89991184 31.14640160 C 8.71769457 23.19898822 30.68512836 H 8.73098212 22.46156469 31.48788574 C 9.83765912 23.32790682 29.85299365 C 11.03294349 22.46147868 30.05650207 C 11.15395068 21.25325193 29.27081702 H 11.12114278 24.65164572 31.59865611 C 10.19961010 20.83255309 28.32130620 H 9.31276568 21.44388172 28.16129997 C 9.81523925 24.27442889 28.81963378 H 10.68346140 24.37490166 28.16805946 C 8.69535128 25.08433016 28.62910430 H 8.69189789 25.82081659 27.82568790 C 12.28810795 20.43871798 29.46281078 C 12.47876927 19.26199741 28.74399889 H 13.37013304 18.66473929 28.92386910 O 13.25339503 20.76730508 30.36697384 O 14.07662519 22.12349561 31.93414767 C 13.17120869 21.92226613 31.15371708 C 12.00407852 22.78897550 30.96539919 C 11.98313190 24.01647939 31.82279844 H 12.90618393 24.59604556 31.68308411 H 11.95792345 23.74343345 32.88759031 NAME = C12H16N2S3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H16N2S3/c1-9(10(2)15)13-14-12(16)17-8-11-6-4-3-5-7-11/h3-7,10,15H,8H2,1-2H3,(H,14,16)/b13-9+/t10-/m0/s1 # SMILES : C[C@@H](/C(=N/NC(=S)SCc1ccccc1)/C)S # Smarts: Unknown # Reference code: LESGEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.54662387 32.20764113 38.92977107 C 29.66358179 31.69735126 40.03872876 C 28.18554319 31.57832791 39.69138575 C 32.03842527 32.05080453 39.04481541 H 26.26629438 32.81320769 33.26630756 H 23.79251721 32.86865673 33.08031504 H 30.05324719 30.71933706 40.36506700 H 27.62638350 31.20093151 40.55500635 H 28.04595013 30.89053192 38.84584890 H 27.76726618 32.54783566 39.39664466 H 32.31097885 31.54465351 39.97615012 H 32.43756486 31.46246350 38.20310359 H 32.55207870 33.02450262 39.04550787 H 31.71766893 33.25729428 36.92339092 S 29.95985490 32.72789856 41.55762339 S 31.04018882 34.49183602 34.61709513 C 30.10749949 33.86999619 35.83818094 S 28.34845205 33.84982317 35.94307286 C 27.90434383 34.68684058 34.37357264 C 26.40465151 34.71930746 34.26708061 C 25.70910630 33.66370957 33.66205819 C 24.31870250 33.69449784 33.55917016 C 23.60295711 34.78177271 34.06418133 C 24.28568052 35.83702113 34.67187488 C 25.67634201 35.80405947 34.77348475 N 30.69539752 33.28350510 36.92738066 H 28.36600677 34.12855423 33.55045035 H 28.33846966 35.69359168 34.38845228 H 22.51654518 34.80804346 33.98135361 H 23.73386287 36.69062313 35.06560257 H 26.20783159 36.63044753 35.24788664 H 29.51075934 33.88533087 41.01780255 NAME = C20H20N4O6S2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C20H20N4O6S2/c1-13-3-7-15(8-4-13)31(27,28)22-18-11-17(21)20(24(25)26)12-19(18)23-32(29,30)16-9-5-14(2)6-10-16/h3-12,22-23H,21H2,1-2H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)Nc1cc(N(=O)=O)c(cc1NS(=O)(=O)c1ccc(cc1)C)N # Smarts: Unknown # Reference code: ZEXVAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.66621633 25.39949261 21.80067317 H 34.73587600 24.69746790 18.75706472 H 34.01202684 23.72907252 20.04972510 C 41.26829673 27.50663793 20.50261274 C 39.91994285 27.65416403 20.94201594 C 38.93965452 27.91223302 20.00315585 C 39.24835444 28.08739429 18.64872721 C 40.59697717 27.98951890 18.19223160 C 41.57491671 27.67505924 19.16309840 N 38.14569019 28.35846171 17.75401292 O 37.00072726 28.40547116 18.21764499 O 38.39117580 28.53249125 16.53796812 N 40.96401972 28.15793442 16.90152876 N 42.29947671 27.20863718 21.41809455 S 43.37836623 28.43708367 21.88155611 C 42.31374120 29.62563453 22.67086322 C 41.65306380 30.57909000 21.89360459 N 39.61483409 27.61308350 22.33378867 S 39.31981681 26.13789912 23.10299650 O 38.81050353 26.49347828 24.40889106 O 40.53790586 25.36401638 22.93844739 C 38.04127242 25.37062612 22.14022691 C 36.70439053 25.66600568 22.42101631 C 35.71069068 25.17661345 21.57914885 C 36.02758281 24.40403634 20.45068122 C 37.37580666 24.11081720 20.20269192 C 38.38508863 24.58914883 21.03466542 H 37.89619405 28.00335396 20.29751751 H 42.61311101 27.56526618 18.85470139 H 41.96934159 26.69636352 22.24446035 H 38.93418658 28.30697964 22.64066155 H 36.45273850 26.26301289 23.29659175 H 37.64242640 23.50023366 19.33920430 H 39.43056069 24.35940238 20.83729509 H 41.93858652 28.09678982 16.64332661 H 40.23886340 28.37391895 16.22291197 H 35.24759824 23.01759205 18.98511021 O 44.22829895 27.82352792 22.87466948 O 43.90291819 29.02045018 20.66628986 C 42.03908760 29.49694802 24.03430037 C 41.09210693 30.33199655 24.61744223 H 42.55804149 28.74156172 24.62210915 H 40.87459619 30.22936581 25.68133191 C 40.40313194 31.29217758 23.85959045 C 40.70183264 31.40204227 22.49400624 H 40.18263800 32.14655092 21.88872471 H 41.88319368 30.66935119 20.83344026 C 39.39254198 32.20001434 24.50639402 H 39.89141299 33.04580787 25.00333548 H 38.69480073 32.61801293 23.77042369 H 38.81103387 31.67284650 25.27376681 NAME = C8H16N2O2S2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C8H16N2O2S2/c1-5(11)3-9-7(13)8(14)10-4-6(2)12/h5-6,11-12H,3-4H2,1-2H3,(H,9,13)(H,10,14)/t5-,6+ # SMILES : C[C@H](CNC(=S)C(=S)NC[C@@H](O)C)O # Smarts: Unknown # Reference code: LETGOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.89024546 36.65986364 35.86404733 C 38.29985646 36.60654156 37.12915808 C 36.74617943 37.39793873 35.38596517 C 36.19453857 36.76584587 34.10443280 C 35.00682663 37.54935752 33.55873010 H 38.48104740 36.14118492 35.19291563 H 35.98797292 37.41625610 36.18330953 H 37.02674952 38.45221372 35.19835950 H 35.88379466 35.73472804 34.33298185 H 34.18709131 37.58967937 34.28902235 H 35.29303665 38.58565858 33.32109827 H 34.63115000 37.07699359 32.64326779 H 37.46641625 37.47776887 32.78096780 S 37.56441347 37.38308640 38.41352751 S 40.28340378 34.96191360 36.02868357 O 40.61522308 35.74505729 41.31638295 N 39.95757178 35.68513636 38.57816374 C 39.54796079 35.73845844 37.31305299 C 41.10163782 34.94706127 39.05624590 C 41.65327867 35.57915413 40.33777827 C 42.84099062 34.79564248 40.88348097 H 39.36676984 36.20381508 39.24929544 H 41.85984433 34.92874390 38.25890154 H 40.82106772 33.89278628 39.24385157 H 41.96402258 36.61027196 40.10922923 H 43.66072594 34.75532063 40.15318873 H 42.55478059 33.75934142 41.12111281 H 43.21666724 35.26800641 41.79894329 H 40.38140099 34.86723113 41.66124327 NAME = C18H15NO4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H15NO4/c1-21-14-8-12(9-15(11-14)22-2)10-16-18(20)23-17(19-16)13-6-4-3-5-7-13/h3-11H,1-2H3/b16-10- # SMILES : COc1cc(cc(c1)OC)/C=C/1\N=C(OC1=O)c1ccccc1 # Smarts: Unknown # Reference code: LEVCAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.39634704 23.99859551 27.63394111 H 27.84767336 23.00661715 27.79488651 H 26.80902255 23.98337162 26.71079136 H 26.73605032 24.24117317 28.48175002 O 30.11538517 24.12762223 31.80817931 N 33.54824477 27.68794607 30.94905364 C 34.06112985 29.13221857 29.18550021 C 33.16275745 28.05737095 29.66522231 C 32.14323152 27.56708125 28.90046993 H 32.05316508 28.03414249 27.91686905 C 31.18209096 26.53280956 29.20577343 C 30.22895917 26.22086008 28.22386591 H 30.22014910 26.74379611 27.26869123 C 29.27111101 25.22660767 28.46136066 C 29.25966519 24.54117070 29.67620880 H 28.53450550 23.76324651 29.90163216 C 30.21773523 24.85808740 30.65823098 C 31.17584170 25.84106884 30.44062737 H 31.92185215 26.09871676 31.18494760 C 31.05626242 24.40183656 32.84388716 H 32.08842882 24.20940301 32.51128337 H 30.80293817 23.72048975 33.66192954 H 30.97693504 25.44293364 33.19434495 O 34.96108579 29.33506819 30.27204174 O 34.14141423 29.77069497 28.16997316 C 34.56873769 28.44165964 31.24172669 C 35.32324042 28.42614055 32.48441832 C 34.95617849 27.52746220 33.50245311 H 34.11111802 26.86161746 33.33387686 C 35.66727436 27.50039128 34.69583903 C 36.74973207 28.36575514 34.88940912 C 37.11773425 29.25950798 33.88166940 H 37.96040130 29.93390920 34.03114340 C 36.41082288 29.29376329 32.68208223 H 36.69259916 29.98811429 31.89266930 H 35.38001838 26.80282665 35.48228560 H 37.30534686 28.34192389 35.82672299 NAME = C12H16O8:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H16O8/c1-5(13)17-9-8-4-16-12(20-8)11(19-7(3)15)10(9)18-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1 # SMILES : CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2CO[C@@H]([C@@H]1OC(=O)C)O2 # Smarts: Unknown # Reference code: LEVGTA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.21965241 31.42518981 29.86248309 H 21.43348399 32.81818467 30.93455933 H 21.64534898 31.17791860 31.59652802 H 21.74990942 36.77616382 28.04535574 C 24.83243263 32.17832191 27.15949854 C 24.82468926 32.42421133 28.67510619 C 23.26424951 31.87591339 30.39193582 H 24.33191193 31.23481474 26.90417084 H 25.44518067 31.67607554 29.18390751 O 26.18199188 32.15938281 26.69332850 O 23.45040574 32.27526607 29.09656828 O 24.17214435 31.64062390 31.16025337 C 28.64934184 34.12964437 30.70652627 C 23.88779636 36.86706673 27.78707088 C 22.57612789 37.48000648 28.19557662 C 25.35425138 33.82444487 29.04748617 C 25.20248348 34.88511999 27.93593221 C 25.18171977 34.27022109 26.53206188 C 26.46307669 33.48670458 26.20562985 C 27.22276239 34.47466710 30.37856208 H 29.12925993 34.98204862 31.19495820 H 27.35724869 33.88098165 26.70709301 H 29.20455841 33.82920576 29.81147712 H 22.40932621 38.39978009 27.62894823 H 26.63851173 33.44302840 25.12114731 H 24.82891268 34.19560445 29.93589073 H 28.65231684 33.27864580 31.40222305 H 22.61538880 37.72354661 29.26651092 H 26.01784464 35.61740062 28.00897575 H 24.92813833 35.02723537 25.78271610 O 26.75429970 33.66306903 29.37820907 O 23.95146024 35.56427552 28.19302131 O 24.18579936 33.23321844 26.47654744 O 26.55353293 35.32721510 30.91964123 O 24.78514284 37.43241898 27.19785829 NAME = C14H10Br2O4S2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H10Br2O4S2/c15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14/h5-6H,1-4H2/t13-,14+ # SMILES : Brc1cc2c(s1)c1sc(cc1[C@]13[C@@]2(OCCO3)OCCO1)Br # Smarts: Unknown # Reference code: LEVHUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 39.91057230 38.53392752 47.71501170 C 38.25334215 38.32842133 47.25708318 C 37.56120313 39.51426262 47.22789385 H 36.51284947 39.60163910 46.95673990 C 39.69147037 40.24324523 47.86883224 C 37.94026120 43.88042349 46.00645972 H 38.13668306 44.04691357 44.93977814 O 38.44440194 42.77263431 49.88477566 O 38.14336570 42.47159806 46.21522434 O 38.69001733 44.33268842 48.25208554 O 36.58331158 42.22598267 47.84791446 C 40.30765728 42.53026702 48.51298756 C 38.38573298 40.60834272 47.58701244 C 38.85059820 42.94384039 48.54197954 C 37.97215961 42.06540180 47.55802046 C 38.89812213 44.66286970 46.87262729 C 36.25313030 42.01787787 49.22737271 H 39.94211782 44.44819350 46.58219350 H 36.46780650 40.97388218 49.51780650 H 38.72290972 45.74386738 46.79359873 H 35.17213262 42.19309028 49.30640128 C 37.03557651 42.97573880 50.09354028 H 36.76817082 44.01959699 49.86868794 H 36.89640301 44.14782918 46.23131206 H 36.86908643 42.77931694 51.16022186 Br 44.30362690 43.32366921 49.22116458 S 42.38207248 41.00542770 48.38498830 C 42.58757867 42.66265785 48.84291682 C 41.40173738 43.35479687 48.87210615 H 41.31436090 44.40315053 49.14326010 C 40.67275477 41.22452963 48.23116777 NAME = C20H10O7:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C20H10O7/c21-10-3-1-2-9-13(10)18(25)19-14(17(9)24)8-4-5-11(22)15-12(23)6-7-20(26,27-19)16(8)15/h1-7,21-22,26H/t20-/m0/s1 # SMILES : O=C1c2cccc(c2C(=O)C2=C1c1ccc(c3c1[C@](O2)(O)C=CC3=O)O)O # Smarts: Unknown # Reference code: LEVXIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.87145705 33.34162142 39.26833716 H 28.68240911 33.23969401 38.67084687 C 34.48882081 37.73742147 34.83323265 C 34.56682969 36.27329689 34.92012609 O 34.00118771 40.53036184 34.65606566 O 35.19837681 38.36983678 34.01681184 H 35.21217511 35.78021663 34.19367057 H 34.64269183 39.86833477 34.22739503 C 31.46729958 39.68592260 37.11928650 C 32.25632738 40.42593005 36.26105998 C 33.27864061 39.80990473 35.51148555 C 33.51270316 38.41898893 35.67788407 C 32.73640372 37.70226182 36.59871821 C 33.88669499 35.58356043 35.84726714 C 33.07445526 36.27437912 36.90436054 O 31.85247552 35.49627543 37.04158695 C 30.87686940 36.04855091 37.78840849 C 29.88049392 35.06355345 38.26017089 C 28.80937502 35.55021170 39.11123799 C 27.83580195 34.63674395 39.59331252 C 26.80891796 35.10511607 40.43694441 C 26.76008814 36.44516798 40.78669113 C 27.71984232 37.35492463 40.31552405 C 28.73828418 36.91150911 39.48121518 C 29.74813738 37.89072215 38.97818741 C 30.78444281 37.40142735 38.03615942 C 31.67748776 38.29158149 37.30301779 O 33.81991876 36.16544566 38.10671828 O 29.72104900 39.06496309 39.35087874 H 30.65868702 40.16683683 37.66226538 H 32.08526456 41.49274858 36.12447404 H 33.94395172 34.49792651 35.93018331 H 26.07000198 34.39150004 40.79867438 H 25.96117317 36.79794639 41.43888829 H 27.68518861 38.40830205 40.58709530 H 33.62001759 36.93910977 38.66241231 NAME = C18H13FN2O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H13FN2O/c19-14-7-3-1-6-13(14)18(22)17-16-12(9-10-20-17)11-5-2-4-8-15(11)21-16/h1-8,21H,9-10H2 # SMILES : Fc1ccccc1C(=O)C1=NCCc2c1[nH]c1c2cccc1 # Smarts: Unknown # Reference code: LEVYER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.79347226 30.92165567 29.34116639 H 18.96977620 30.56437311 24.44140484 C 18.63970642 30.67873790 26.55720000 H 17.59108849 30.96345648 26.47205978 H 16.88967091 31.59050996 36.42701571 H 16.78434702 30.80267236 34.06263448 H 21.34615566 28.27842023 31.44730046 H 22.78618142 29.05638454 29.66644876 N 18.74507725 30.70050817 29.07065413 C 19.70848434 30.54527134 31.42937448 C 21.71440592 29.31993603 31.52885276 C 22.13749249 29.81193519 30.13212121 H 22.74125065 30.73396036 30.21169293 C 20.90577877 30.06950611 29.32600574 C 20.63075782 30.15051189 27.93156427 C 21.39012457 29.93496067 26.76551132 H 22.43985818 29.64896638 26.83597487 C 20.77932249 30.08878645 25.53009064 H 21.35326093 29.92420226 24.61856430 C 19.41843594 30.45452698 25.42840821 C 19.25383197 30.53285445 27.80581560 C 19.73755802 30.41318241 29.98822249 F 20.68717238 32.85921505 33.08915592 N 20.64859951 30.07509063 32.18681137 H 22.57330119 29.29232651 32.21219806 C 18.51997400 31.16989094 32.10564571 C 18.65565953 31.68183877 33.50063566 C 19.72010700 32.47172062 33.95149691 C 19.79256646 32.94045240 35.25722917 H 20.63677561 33.56201081 35.55097772 C 18.77513129 32.61131835 36.15178074 H 18.82892589 32.96844113 37.17989692 C 17.68778228 31.84138067 35.72982633 C 17.62733391 31.39691988 34.41375943 NAME = C8H8N2O6:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H8N2O6/c1-15-5-16-8-3-2-6(9(11)12)4-7(8)10(13)14/h2-4H,5H2,1H3 # SMILES : COCOc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: BURKUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 2.73923180 7.65232971 16.28326776 C 3.11107358 8.01671067 14.99961769 C 4.23198633 8.82231235 14.83661580 C 4.99650066 9.22882526 15.92884742 C 4.63838228 8.82615471 17.20833130 N 1.50873012 6.84479381 16.42915774 O 1.37404683 5.89838689 15.65270430 O 0.70242513 7.19284132 17.28854536 N 4.62252592 9.24008448 13.47853491 O 3.91590938 8.86359014 12.54131524 O 5.63223262 9.94018454 13.36919447 O 3.07783286 7.58595550 18.61732353 H 2.53234570 7.68918041 14.13939769 H 5.87763828 9.84361645 15.76025620 H 5.27047055 9.09296622 18.05105104 H 4.77106002 5.59465144 19.39794562 C 3.72862106 8.07094749 19.81520938 O 5.01868797 7.59576456 19.98985152 C 5.09009976 6.19008750 20.26540038 H 3.04550642 7.73443705 20.61033888 H 6.13840623 5.97389570 20.49156897 H 4.46443596 5.93105962 21.13501546 H 3.78766685 9.16744364 19.78150899 NAME = C20H14N2O3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C20H14N2O3/c23-18(15-9-3-1-4-10-15)22(19(24)16-11-5-2-6-12-16)20(25)17-13-7-8-14-21-17/h1-14H # SMILES : O=C(N(C(=O)c1ccccn1)C(=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LEXQIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.40701152 55.28752929 54.13729592 O 55.06845038 57.63263531 58.56492108 O 54.87430676 57.33911615 54.77710908 N 56.26959609 57.61016144 56.58866198 C 57.43865175 57.81330670 58.75269444 C 57.51057278 57.38274796 60.08001247 C 56.14732532 57.65465014 58.00204146 C 55.16861173 58.00063858 55.75549860 C 54.48746815 59.27459455 56.11210608 C 55.15047516 60.31798996 56.77394390 C 54.49308173 61.52280964 57.01092586 C 53.16747786 61.68799189 56.60396627 C 52.50324063 60.65001374 55.94460022 C 53.16314456 59.45192932 55.68929384 C 57.33044802 56.81288657 56.01806205 C 57.89300744 57.28880686 54.73001578 C 57.94357330 58.64938513 54.39942661 C 58.53690113 59.05461683 53.20643348 C 58.44669007 56.33995078 53.86005905 H 56.18671259 60.19454875 57.09038274 H 55.01585608 62.33479497 57.51569781 H 52.65153232 62.62807244 56.79933261 H 51.46838813 60.77808525 55.62816385 H 52.66755197 58.63621142 55.16489298 H 57.54529772 59.39022301 55.09069968 H 58.58453955 60.11445434 52.95754429 H 56.64560011 56.90645367 60.53770315 N 58.44689303 58.42543898 58.11260740 C 59.76073271 58.21043214 60.11617229 C 59.58005300 58.62150601 58.79313904 C 59.06992503 58.10455640 52.33247922 C 59.02348489 56.74685266 52.66089646 H 60.38293038 59.12801315 58.25278083 H 59.52445722 58.42278496 51.39420348 H 59.43762957 56.00534897 51.97814089 C 58.70349831 57.57801829 60.76988717 H 58.80835712 57.24209162 61.80121251 H 60.71192513 58.38406865 60.61794084 NAME = C16H13N5O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H13N5O3/c1-11-15(16(22)20(19-11)13-5-3-2-4-6-13)18-17-12-7-9-14(10-8-12)21(23)24/h2-10,17H,1H3/b18-15- # SMILES : CC1=NN(C(=O)/C/1=N\Nc1ccc(cc1)N(=O)=O)c1ccccc1 # Smarts: Unknown # Reference code: LEZPEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.63323024 29.34745984 37.54618718 C 20.97088163 29.95312486 36.24806988 H 18.92586552 30.45793851 35.82274272 O 20.92833597 32.91557845 30.37784164 C 22.14247593 32.88691545 30.09531002 C 22.26976853 34.01109618 27.83170157 C 22.63640138 35.04533376 25.67925897 C 21.26935928 35.30038476 25.55711667 C 20.40822683 34.90531407 26.58152955 C 20.89307154 34.26264499 27.71922983 H 20.87927026 35.80184766 24.67212107 H 19.33844714 35.09753110 26.50072440 H 20.21934003 33.95692901 28.51398092 N 21.88051409 31.67282155 32.57697572 C 21.61040544 31.09069186 33.80859039 C 20.27220129 31.06294355 34.24102773 C 19.95136858 30.49310809 35.46332196 H 21.12085384 32.07599848 31.98982723 H 19.49059551 31.49037938 33.61267599 O 21.55784010 28.87756471 38.21590016 C 22.30348951 29.97396109 35.83041330 H 23.06650722 29.54162681 36.47343438 N 24.17822779 33.13215102 29.04019699 N 22.79519732 33.36103607 28.97285673 C 23.22535865 32.31953939 30.91765131 C 24.43956127 32.52539838 30.17022864 C 25.82272691 32.13778929 30.55323209 C 23.14304857 34.40472669 26.80685727 H 24.20556991 34.20290248 26.90883291 H 23.32234321 35.34749956 24.88794694 H 25.89563530 31.05256370 30.71014037 H 26.52425411 32.43380272 29.76624820 N 23.10511113 31.74350350 32.09398806 C 22.62823627 30.54294570 34.60911199 H 23.65730434 30.57260587 34.25990460 H 26.11681630 32.61914330 31.49636435 NAME = C15H14Br2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H14Br2/c1-8-6-15(3)7-9(2)13(8)11-4-10(16)5-12(17)14(11)15/h4-7,13H,1-3H3/t13-,15+ # SMILES : Brc1cc(Br)c2c(c1)[C@@H]1C(=C[C@@]2(C)C=C1C)C # Smarts: Unknown # Reference code: LICHEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.38607296 28.03227087 13.10775178 C 8.22990499 27.86856352 16.15031177 H 7.45607496 28.24113717 16.83046956 H 7.74316301 27.57724597 15.20860279 H 8.67076392 26.97004401 16.59589610 Br 9.03598786 28.06205979 19.28755805 C 11.93045620 31.19202824 17.28746958 C 11.04419576 30.49488022 16.48430095 C 10.13498320 29.53403015 16.98702724 C 10.95182389 30.68580303 14.97604610 H 11.66696433 31.43536035 14.61733100 C 11.19574335 29.29647058 14.37777259 C 10.32675924 28.39753770 14.84490898 C 9.27959392 28.92986887 15.83486666 C 9.49501207 31.07700676 14.70702200 C 8.64308384 30.16024184 15.17090728 H 7.55733046 30.23847149 15.12151980 C 12.33129667 29.07716353 13.43665287 H 13.29139631 29.33791040 13.91002459 H 12.23712306 29.71464881 12.54341155 C 9.18009720 32.37598646 14.04613944 H 8.09838582 32.52100403 13.93732329 H 9.63755679 32.43512877 13.04594265 H 9.58223509 33.22142495 14.62697493 C 10.16465557 29.30920311 18.36057496 C 11.05187283 29.99958820 19.20535194 H 12.61518749 31.92435385 16.86326045 Br 13.12593688 31.86667160 19.80202511 H 11.04817851 29.79870649 20.27321963 C 11.92112099 30.92924031 18.66016865 NAME = C18H14O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H14O2/c1-19-18-15-11-10-12-6-2-3-7-13(12)17(15)14-8-4-5-9-16(14)20-18/h2-11,18H,1H3/t18-/m0/s1 # SMILES : CO[C@H]1Oc2ccccc2c2c1ccc1c2cccc1 # Smarts: Unknown # Reference code: LICZEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.47837729 41.86888231 34.89312133 C 29.29997075 41.16382508 35.28775144 H 28.52273080 41.43121139 34.56459404 H 29.45576928 40.07499775 35.27239411 H 28.97790742 41.46602130 36.29951154 H 31.18316952 42.00108532 36.83260431 H 33.01693670 37.03161120 33.11995919 C 32.66853426 39.93636452 34.84455878 C 32.52242799 38.58851019 34.52225687 H 31.90242667 37.96244686 35.16291287 C 33.13753160 38.08298485 33.37993665 C 33.86702214 38.93736813 32.54873642 H 34.29974341 38.56337466 31.62159299 C 34.03466734 40.27430026 32.89759607 H 34.57225502 40.93431030 32.22036796 C 33.48882943 40.79945635 34.08407730 C 33.65461440 42.17683629 34.56594249 C 34.78618609 43.02140672 34.28103680 C 35.98719746 42.55723368 33.68118375 H 36.09905649 41.49917537 33.46034659 C 37.03955126 43.41028801 33.41867802 H 37.95221718 43.01692550 32.97100923 C 36.95115623 44.78099754 33.74145756 H 37.78109855 45.45010497 33.51500323 C 35.82721124 45.25700969 34.37872633 H 35.76275606 46.30415392 34.67828861 C 34.74034433 44.39970873 34.68977598 C 33.63658730 44.87616373 35.44202148 H 33.61552201 45.92452013 35.74168003 C 32.63547789 44.01641775 35.82334868 C 32.64622737 42.67594389 35.38869672 O 31.99570495 40.40241252 35.94672029 H 31.80987799 44.36654586 36.44441030 NAME = C26H24N3OP:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C26H24N3OP/c1-29(2)23-17-13-21(14-18-23)27-28-22-15-19-26(20-16-22)31(30,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3/b28-27+ # SMILES : CN(c1ccc(cc1)[N][N]c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: ZOWSIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.52069513 22.47659014 38.88928214 H 34.28158528 19.68593140 39.73951741 H 33.40842676 20.87923151 37.73852821 H 32.14645055 23.00657909 38.01329092 N 26.75167876 19.74342761 44.47646334 N 27.16072892 20.86332895 44.91976276 P 32.40985303 23.06253580 42.92155034 N 21.89662752 17.68827811 46.38079802 C 21.40838542 16.42280353 45.86374684 C 21.09432396 18.41253035 47.35064774 C 25.53534206 19.30021564 44.99889504 C 25.06362871 18.06591466 44.51982649 C 23.86916406 17.52643239 44.96455025 C 23.08216361 18.21074180 45.92601000 C 23.56477827 19.46163647 46.40541061 C 24.75734176 19.98838553 45.95356987 C 28.39299162 21.29001556 44.37992521 C 28.86054343 22.53169674 44.84002529 C 30.82739860 22.33062544 43.44450206 C 30.35390587 21.09236174 42.97573480 C 29.15190755 20.57229720 43.43636541 C 32.77599099 22.32147692 41.29399158 C 33.49427135 21.12927253 41.13455292 C 33.71852863 20.61190043 39.85760810 C 32.29428615 22.99596385 40.16301751 C 33.66709457 22.37559936 44.05321310 C 33.47393292 21.20680511 44.80089848 C 34.48917128 20.73197708 45.63329926 H 20.46162102 16.17764852 46.35330678 H 22.11523667 15.60118911 46.06247419 H 21.22879243 16.46418119 44.77671919 H 20.20548850 17.82182035 47.58994893 H 20.75911812 19.38850812 46.96287610 H 25.66757006 17.53932840 43.78079685 H 23.54195505 16.56953247 44.56557855 H 22.98993692 20.02077065 47.14044743 H 25.11635967 20.94602260 46.32682061 H 30.93011624 20.53667501 42.23509361 H 28.77566158 19.61621051 43.07727848 H 33.88878672 20.60845242 42.00722503 H 32.52610472 20.67156307 44.74239481 H 34.33125576 19.82461591 46.21649394 H 21.64596194 18.58722919 48.28804600 O 32.39488559 24.55861571 42.89694442 C 30.06517196 23.04902860 44.37701988 C 35.89277062 22.59268277 44.98739821 C 34.88146476 23.06973863 44.15509430 H 28.25221893 23.07469348 45.56317004 H 30.42094216 24.02007912 44.72160392 H 31.75674258 23.93555380 40.29270003 H 35.01687817 23.99200897 43.58964629 C 35.69896551 21.42193139 45.72488570 H 36.48958658 21.05151041 46.37768857 H 36.83343398 23.13807144 45.06520440 NAME = C18H16O3S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16O3S/c1-13-7-9-15(10-8-13)22(20)18-16(11-12-21-18)17(19)14-5-3-2-4-6-14/h2-12,17,19H,1H3/t17-,22-/m0/s1 # SMILES : Cc1ccc(cc1)[S@](=O)c1occc1[C@H](c1ccccc1)O # Smarts: Unknown # Reference code: LIKGIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.76899625 20.82727663 16.21732538 O 8.47256721 18.84984426 20.47712889 C 9.41291114 19.93109847 20.52674538 C 9.45006069 20.61888863 19.17196155 C 8.48015568 20.36579292 18.19883040 H 10.45688552 19.22261126 24.92356720 H 10.42449703 19.53824587 20.73701555 H 8.38996044 18.50137703 21.37804409 H 7.69776062 19.63751259 18.40289894 C 10.51028846 22.21107695 17.68479378 C 9.53931312 21.95768699 16.71232201 H 11.30644995 22.92957850 17.49021241 H 9.57473647 22.47738080 15.75485371 O 9.20700533 22.29924588 23.38555111 C 9.86376179 21.36245787 22.62742965 C 9.05336890 20.91224910 21.60944155 C 7.81142510 21.60721176 21.76271458 C 7.96225074 22.42421487 22.84374465 C 10.46657366 21.54625505 18.90841195 H 6.93168291 21.50683934 21.13737059 H 7.30634740 23.12823564 23.34202767 H 11.22462124 21.75774670 19.66531904 C 10.94504401 20.05502732 25.43304230 C 10.97366204 20.10831355 26.82307381 H 10.50459029 19.30911900 27.39948402 C 11.60008631 21.17061915 27.49656032 C 11.64470975 21.20276604 29.00083662 H 12.33329403 20.43884804 29.39186765 H 10.65681109 20.99878186 29.43604734 S 11.58572056 21.00830318 22.88981592 O 12.41410750 22.15793128 22.40511037 C 11.53914230 21.08422263 24.70081413 C 12.19753494 22.18015492 26.73242997 C 12.17698464 22.14221160 25.33693128 H 12.64626720 22.91897769 24.73290250 H 12.69052767 23.01288663 27.23655458 H 11.98533191 22.17699584 29.37163304 NAME = C12H8N4:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H8N4/c13-8-10-2-4-11(5-3-10)12-9-15-6-1-7-16(15)14-12/h1-7,9H # SMILES : N#Cc1ccc(cc1)C1=NN2N([CH]1)[CH]C=C2 # Smarts: Unknown # Reference code: OYEZIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 23.81548289 25.92495096 21.42794636 N 29.13648824 25.51774457 15.96786835 C 25.96343755 25.46075743 20.34473707 C 27.28380710 24.98218559 20.40736184 C 28.10199781 24.99498358 19.28690036 C 27.61380946 25.49184916 18.06491793 C 26.29413110 25.97289618 17.99267145 C 25.48382495 25.95580053 19.11876357 C 28.45114620 25.50645579 16.91069316 H 27.68124589 24.59328823 21.34418916 H 29.12325573 24.62236817 19.34453248 H 25.91575695 26.35765526 17.04701934 H 24.46213909 26.32710821 19.06664121 N 24.23750746 25.21198795 23.53513414 N 23.32331893 25.76841821 22.65710055 C 22.15250752 26.00304721 23.31651416 C 22.34722613 25.58161385 24.63366018 C 23.64801703 25.08978541 24.76388981 C 25.38616371 25.00337951 22.80802909 C 25.09279580 25.45196235 21.51869479 H 21.60977189 25.62865736 25.42494862 H 24.18315465 24.67599427 25.60646327 H 26.26803392 24.57289399 23.25718753 NAME = C8H18O4S4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C8H18O4S4/c1-7(2,3)15(9,10)13-14-16(11,12)8(4,5)6/h1-6H3 # SMILES : CC(S(=O)(=O)SSS(=O)(=O)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: LINCIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 129, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 42.38692603 45.51174461 46.41215964 C 40.93627621 44.63078437 47.21772895 C 41.48843768 43.58911538 48.19017814 C 40.08012717 44.00310990 46.11813027 H 40.64395813 43.10288926 48.69946993 H 42.05699432 42.80752816 47.66990865 H 42.13120881 44.04680935 48.95083820 H 39.77108426 44.74430167 45.37225975 H 39.17579991 43.57985765 46.57867126 H 40.60581186 43.18633954 45.60820096 H 39.32261069 45.30472918 48.46859654 O 43.14377674 45.95400175 41.41713351 O 41.87009601 46.42906575 45.41303141 C 40.18418883 45.75118399 47.95204144 H 39.81046137 46.51065394 47.25520366 H 40.81733028 46.23900691 48.70290453 S 43.56433531 43.93853042 45.38256280 S 44.05250064 45.51173801 42.46504689 C 45.50314361 44.63078176 41.65946194 C 44.95097357 43.58911310 40.68701713 C 46.35930552 44.00310612 42.75904990 H 45.79544834 43.10289060 40.17771396 H 44.38242657 42.80752274 41.20729263 H 44.30819108 44.04680583 39.92636591 H 46.66835379 44.74429635 43.50491972 H 47.26362927 43.57985696 42.29849923 H 45.83362709 43.18633330 43.26898182 H 47.11678941 45.30473500 40.40857198 O 43.29564093 45.95400393 47.46008294 O 44.56933903 46.42905401 43.46417563 C 46.25521944 45.75118565 40.92514425 H 46.62895766 46.51065119 41.62198112 H 45.62206552 46.23901370 40.17429495 NAME = C13H20N2O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H20N2O3/c16-11(17)7-14-12(18)15-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,16,17)(H2,14,15,18)/t8-,9+,10-,13- # SMILES : O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCC(=O)O # Smarts: Unknown # Reference code: LIPCAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.92376012 28.85420310 39.24745500 C 19.75361212 29.95356344 38.18447828 C 21.01052784 30.00309991 37.29678200 C 22.23993462 30.30588525 38.17085496 C 22.60235303 27.84850061 38.52456082 C 21.36678963 27.54260226 37.65900235 C 20.11498971 27.49284122 38.55399264 C 21.19778651 28.64422147 36.59787966 H 24.22505301 30.25491714 39.59886304 H 18.86456859 29.75339468 37.56558872 H 19.59192240 30.92939702 38.66981895 H 20.90275247 30.79800490 36.54273804 H 23.14550368 30.36110752 37.54180505 H 22.12478984 31.28324865 38.66765257 H 22.75609944 27.06379607 39.27724686 H 23.50972895 27.88756907 37.90025247 H 21.50646313 26.56931610 37.16365194 H 19.22715317 27.24794994 37.94931255 H 22.07955301 28.67387374 35.93765285 H 20.32751758 28.42833529 35.95797956 O 23.60604599 27.82706383 41.53490702 O 26.02493106 31.10247452 43.54591806 O 26.66767097 29.42600676 44.92574577 N 23.60529216 29.57757207 40.03019752 N 25.34000473 29.34447400 41.54690422 C 21.15440746 29.16422490 40.11844415 C 24.12562947 28.84027824 41.06649673 C 25.84509544 28.80772304 42.78758182 C 26.16752657 29.91563723 43.76344715 H 25.47588212 30.35100158 41.46793061 H 21.03755966 30.13604416 40.62347915 H 21.28138236 28.40287098 40.89879239 H 26.85954992 30.20083398 45.48880592 H 19.03071382 28.81932249 39.89023037 H 20.22042795 26.69659377 39.30708245 H 26.75658477 28.20264204 42.64636894 H 25.08972752 28.13179220 43.22018657 NAME = C16H22N2O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H22N2O3/c1-5-14(19)18-16(20)21-15(12(4)17(18)11(2)3)13-9-7-6-8-10-13/h6-12,15H,5H2,1-4H3/t12-,15-/m0/s1 # SMILES : CCC(=O)N1C(=O)O[C@@H]([C@@H](N1C(C)C)C)c1ccccc1 # Smarts: Unknown # Reference code: FOVQAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 40.71288104 41.61390954 43.67268553 H 41.92339953 44.16243194 48.48922904 H 40.54396488 45.01832880 47.78681203 O 42.74926298 40.73001513 43.73143765 C 41.85369994 41.71475326 44.04035001 N 42.37236901 42.81406735 44.77303319 N 43.76961038 43.05715185 44.73022433 C 44.44499418 41.82212906 45.17890464 H 45.52497926 42.00906154 45.13174389 C 44.13529641 40.69721537 44.16484635 H 44.72208634 40.89088338 43.25210377 C 44.47578724 39.31285868 44.65588823 C 43.50360855 38.45693368 45.18330744 H 42.45936809 38.76562364 45.18190423 C 43.86888930 37.20949219 45.69074798 H 43.10233768 36.54796095 46.09417121 C 45.20487808 36.80596550 45.67996570 H 45.48634302 35.83067579 46.07633713 C 46.17797340 37.65338798 45.14612183 H 47.22198044 37.34129917 45.12036747 C 45.81310513 38.89667022 44.63163473 H 46.57639163 39.54918722 44.20219550 C 44.08769894 41.50313738 46.62971439 H 44.25590034 42.38981742 47.25337800 H 44.72189858 40.69146877 47.00335923 H 43.04427891 41.18807241 46.75309888 H 43.96608258 42.89155378 42.59701637 H 46.30237618 42.95566918 43.43349740 H 43.70627327 45.26604194 42.11863490 H 45.97803200 44.42278181 42.51009545 C 44.19431962 43.60942398 43.41089133 C 43.42917031 44.89877391 43.11488523 H 42.34463711 44.74096737 43.11938845 H 43.67547966 45.67797850 43.84852307 C 45.70107854 43.87336420 43.41842042 H 45.98084176 44.48763173 44.28592667 C 41.57586729 43.46792162 45.76519691 C 42.19156744 44.70483473 46.39836196 H 43.28383400 44.62983700 46.38857098 H 41.94413394 45.54392624 45.72598116 C 41.63856100 44.96564155 47.79640434 H 42.03151781 45.91049909 48.19272150 NAME = C18H24O5S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H24O5S/c1-22-18(23-2)12-16(14-10-6-7-11-15(19)17(14)18)24(20,21)13-8-4-3-5-9-13/h3-5,8-9,14,16-17H,6-7,10-12H2,1-2H3/t14-,16+,17+/m0/s1 # SMILES : COC1(OC)C[C@H]([C@H]2[C@@H]1C(=O)CCCC2)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: FUFLAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.90594249 39.66374596 41.16871274 H 48.78727287 40.20161185 44.84621883 H 48.95784040 40.84449223 46.51341505 H 48.59358496 43.33370583 46.69224341 C 49.70449120 38.24576577 42.59000226 C 50.76291228 37.93307626 43.44488536 H 50.75409514 37.00164240 44.01038086 C 51.66870633 45.84449585 42.42605189 C 52.50344974 44.57403039 42.67281665 S 53.26924873 41.08496582 42.95905039 O 53.49061470 41.66783851 41.64103040 C 51.84662648 39.99486880 42.83394783 C 50.80241408 40.30680902 41.96004121 C 49.72497250 39.42962256 41.84816945 H 52.02993327 46.32150703 41.50339902 H 50.61461693 45.58396139 42.23080211 H 53.43940199 44.86465835 43.17859528 H 52.81037054 44.13113891 41.71690908 H 51.09847519 42.94714610 42.83864922 H 50.85112693 41.20961429 41.35402026 C 50.98296689 43.94078279 44.72092431 C 51.66524627 45.13859960 45.37457392 C 51.14860969 46.49064288 44.91213302 C 51.76598363 46.88789298 43.55019914 C 51.81425196 43.46863806 43.48918773 C 52.80552762 42.43770276 44.09079545 C 52.25239218 41.97516188 45.45145289 C 50.88203163 42.66039404 45.58880946 O 52.61659227 45.03176674 46.13185506 O 54.32839534 40.33466008 43.62021195 C 51.83933799 38.81110188 43.57414497 O 49.83059527 41.92937132 44.94090734 C 49.46733118 40.69221014 45.55009665 O 50.62007461 42.84006042 46.95977816 C 49.48151735 43.64068459 47.26601710 H 49.97795883 44.23120290 44.39333068 H 51.41563231 47.24035854 45.66760497 H 50.05246017 46.45412664 44.82010234 H 51.28574303 47.82264701 43.22589237 H 52.82938629 47.12370552 43.71255864 H 53.79362063 42.90487944 44.22540262 H 52.89815959 42.33130832 46.25998406 H 52.17414350 40.88641920 45.54734173 H 52.68602245 38.58057821 44.21907209 H 50.33297550 40.03360216 45.71303549 H 49.67885928 44.71049619 47.08007365 H 49.28882006 43.50521215 48.33552094 NAME = C24H22N2O:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C24H22N2O/c1-18(27)23-22(20-13-7-3-8-14-20)25-24(21-15-9-4-10-16-21)26(23)17-19-11-5-2-6-12-19/h2-16,22-23H,17H2,1H3/t22-,23-/m1/s1 # SMILES : CC(=O)[C@H]1N(Cc2ccccc2)C(=N[C@@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: FULCUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.71326197 26.02212965 38.24118742 C 30.98426735 29.51264120 37.42382228 H 27.84511068 28.10464768 37.68699810 H 27.26875848 25.72125199 37.29229122 H 30.94019845 28.41752619 37.48247992 H 31.77694628 29.83442212 36.74076219 C 30.58187728 29.39753825 39.96238451 C 29.01234484 29.21138408 39.89000164 C 28.60570945 27.76861970 39.67475374 C 27.95411840 25.07260815 39.23437464 C 28.51593501 25.47156064 40.45030535 C 28.83687987 26.80927992 40.67005447 C 32.09637407 28.30089703 42.38501896 C 31.38198053 27.80415016 43.48507737 C 31.38582944 26.44132627 43.77917574 C 32.10189483 25.55123721 42.97459646 C 32.82848140 26.03493972 41.88677006 C 32.82808725 27.40141199 41.59911982 H 27.83981572 29.42522871 43.75477041 H 27.70218364 24.02590778 39.06393557 H 28.70550657 24.73670396 41.23309108 H 29.27135201 27.11044497 41.62327254 H 30.81426067 28.49136674 44.11381639 H 30.82849328 26.07198034 44.64023723 H 32.09978269 24.48515419 43.20101661 H 33.39748487 25.34827703 41.26005148 H 33.40873075 27.77768982 40.75441942 H 31.05304010 28.39750314 39.96911906 H 30.02182691 29.85080832 37.00992074 O 31.79797033 31.19839032 38.92324727 N 28.50562789 29.77094344 41.14511552 N 30.77472605 30.06582384 41.24309051 C 29.51873232 30.18813674 41.83278463 C 31.99756094 29.76352267 42.00366025 C 31.18755811 30.15424701 38.78254148 C 29.34763520 30.83134724 43.15143260 C 30.07452315 31.97693702 43.50708205 C 29.87416240 32.57641928 44.74994694 C 28.95316623 32.03607252 45.64950935 C 28.22008515 30.90060051 45.29554041 C 28.41165888 30.30352052 44.05151160 H 30.77518072 32.41235039 42.79449464 H 30.43486133 33.47292043 45.01409982 H 28.80201142 32.50305995 46.62268574 H 27.49410278 30.48053604 45.99161492 H 32.00047415 30.39274858 42.90048912 H 32.85565360 30.06826262 41.38944485 H 28.59916241 29.81025861 39.06227123 NAME = C17H24N2O:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H24N2O/c1-11-8-12-10-14(20)16-13-4-7-19(2)6-3-5-17(12,16)15(9-11)18-13/h9,12-13,16H,3-8,10H2,1-2H3/t12-,13-,16+,17+/m0/s1 # SMILES : CN1CCC[C@@]23[C@@H]4[C@H](CC1)[N][C]3C=C(C[C@H]2CC4=O)C # Smarts: Unknown # Reference code: FUMSAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.77090331 36.86596248 39.87762115 H 46.63844165 35.52078562 39.33908481 C 49.43103225 32.71555994 42.62847928 C 48.02764692 33.16446858 43.03502611 C 48.10243520 34.69342458 42.99255148 C 46.76864374 35.44931131 42.84107727 C 49.66745905 36.41862615 42.00597051 C 49.09084569 34.98923541 41.82629198 C 48.34641544 34.80364997 40.50941392 C 47.03905282 35.40702601 40.34790188 C 46.28186329 35.68975015 41.43149103 C 44.89310763 36.23898409 41.30392076 O 49.95974656 31.66682069 42.94275471 H 47.73122984 32.73766309 44.00018135 H 47.32726361 32.78054526 42.27176943 H 48.57553961 35.02866921 43.93076248 H 46.83639359 36.43107275 43.34304347 H 45.97940036 34.91697296 43.39846372 H 48.84362446 37.04606896 42.37776783 H 44.79230904 37.18532600 41.85907214 H 44.62252494 36.42342210 40.25768466 H 44.15304062 35.54744651 41.73653688 C 51.79054395 34.98110004 39.25189932 C 51.33708667 33.53515601 39.43289229 H 50.94915279 35.55384376 38.84035391 H 52.59571047 35.03025560 38.48938249 H 51.16177424 33.09940396 38.43728259 H 52.13071846 32.93293494 39.90111189 H 52.15491889 37.62732525 39.80512755 C 50.04664594 33.34614804 40.24626535 C 50.06460967 33.79605150 41.75370181 C 51.80271673 36.98943297 40.64935798 C 50.28954155 37.15227813 40.80478996 C 53.63919288 35.41058516 40.76091557 N 52.22295415 35.60379783 40.50644916 H 49.83335454 32.26422298 40.20551504 H 52.29102795 37.38486457 41.55453738 H 50.40006606 36.37078509 42.82821848 H 54.29128948 35.92609451 40.02048916 H 53.88583463 34.34064107 40.73393108 H 53.89524984 35.78564861 41.76115642 H 51.08299446 34.01692868 42.09055536 H 50.09842635 38.23056021 40.91569243 NAME = C12H6Br3N:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12H6Br3N/c13-6-1-2-11-8(3-6)9-4-7(14)5-10(15)12(9)16-11/h1-5,16H # SMILES : Brc1ccc2c(c1)c1cc(Br)cc(c1[nH]2)Br # Smarts: Unknown # Reference code: LOHMIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 123, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.25652408 39.94130642 33.14563632 Br 37.15444072 35.44478331 27.33096103 C 38.97006896 34.74945772 29.45015163 C 37.86646135 35.51538291 29.09430247 H 39.44348692 34.09628007 28.72166642 Br 40.98340945 33.76310280 31.21308081 C 37.78737554 36.41725281 31.36709755 C 38.89865676 35.64781246 31.72963429 C 39.46721193 34.82894781 30.76191018 C 37.27182831 36.34789164 30.04217930 H 39.30878916 35.68568574 32.73665479 H 35.64596536 37.31747937 29.08954793 Br 35.93324824 39.45463952 35.51839157 N 36.18738105 37.18959214 29.93484798 C 35.97054682 38.76744864 33.73794641 C 36.94779390 37.84462643 33.38852429 C 36.95005010 37.35861159 32.07518094 C 35.96999668 37.81415443 31.15087249 C 34.99340797 38.74193924 31.51619128 C 35.00226805 39.21714682 32.82457567 H 37.68621525 37.51268819 34.11591317 NAME = C22H22N2O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H22N2O3/c1-2-26-22(25)19-12-16-15-10-6-7-11-17(15)23-21(16)18-13-20(27-24(18)19)14-8-4-3-5-9-14/h3-11,18-20,23H,2,12-13H2,1H3/t18-,19+,20-/m0/s1 # SMILES : CCOC(=O)[C@H]1Cc2c([C@H]3N1O[C@@H](C3)c1ccccc1)[nH]c1c2cccc1 # Smarts: Unknown # Reference code: FUPWIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 45.78864892 35.98313710 39.71390141 O 45.14563323 33.89358952 39.07365978 C 44.42137632 36.28576342 40.10817715 C 44.15833958 35.88322592 41.54818491 H 43.73952055 35.77507237 39.41678930 H 44.22563228 34.79542104 41.67121515 H 44.33727470 37.37031045 39.96935961 H 43.14640585 36.19600247 41.84052154 H 44.87358082 36.36296912 42.22884900 C 51.99856783 30.87451798 40.60573852 C 53.01311115 31.04038147 39.64261778 H 49.98162988 31.35420851 41.21101137 H 52.19052643 30.24887666 41.47711494 H 53.97174662 30.54197210 39.78362750 C 49.31676738 36.02977770 36.81128545 C 47.93925801 36.73498944 36.78815927 C 47.69438294 37.62310757 35.59715709 C 47.74602531 39.01359249 35.73866200 C 47.57656741 39.84835511 34.63278646 C 47.33978481 39.29751159 33.37295786 C 47.27190612 37.90954635 33.22655362 C 47.44976670 37.07693192 34.33008556 O 46.96103370 35.64492947 36.75863583 N 47.54796862 34.47688587 37.34620249 C 47.46939054 34.57592479 38.82507582 C 48.05405212 33.29324215 39.43630870 C 49.41408106 33.06660454 38.86412397 C 50.52923332 32.29504368 39.33235916 C 50.76116380 31.49222725 40.46119430 C 52.81397854 31.82851042 38.51195014 C 51.57100976 32.44744703 38.36882204 N 51.09093402 33.27328733 37.36934631 C 49.79413100 33.64169493 37.67642675 C 48.93516543 34.52140406 36.84099018 H 49.89244201 36.30826140 37.70188232 H 49.91298116 36.27794229 35.92605204 H 47.79641900 37.32188796 37.71039281 H 47.91859385 39.44560791 36.72606892 H 47.62040097 40.93036467 34.75771582 H 47.19982289 39.94669480 32.50871589 H 47.07387563 37.47412786 32.24688085 H 47.37765254 35.99510792 34.22039315 H 48.02431024 35.44787900 39.21634600 H 47.37214437 32.45590364 39.22215135 H 48.09386151 33.40763648 40.53014556 H 53.60095964 31.95376324 37.76765012 H 51.60490136 33.55765072 36.54680157 H 48.88806850 34.14639598 35.80549030 NAME = C19H18ClNO4S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H18ClNO4S/c1-4-25-18(22)14-9-12-16(11-7-5-6-8-13(11)20)15(19(23)24-3)10(2)21-17(12)26-14/h5-9,16,21H,4H2,1-3H3/t16-/m0/s1 # SMILES : CCOC(=O)c1cc2c(s1)NC(=C([C@H]2c1ccccc1Cl)C(=O)OC)C # Smarts: Unknown # Reference code: FUQDIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 32.43904360 34.45483486 22.58699979 O 30.17165751 31.69159398 23.56965565 O 29.23581757 30.25418564 25.05733939 C 31.30512609 34.02097647 25.04945591 C 31.42364140 34.88000212 23.94870138 C 30.74440209 36.09794428 23.88765016 C 29.92720052 36.48451280 24.94736464 C 30.09849145 31.08260352 24.79479759 C 32.05893939 32.69362201 25.15115977 C 29.15228648 31.30813299 22.63524860 C 38.40103339 36.45859039 24.62876241 H 30.86075463 36.73181861 23.01035058 H 32.38464139 32.43486040 24.13523847 H 34.60754768 34.19148982 24.85517019 H 38.41272526 35.77001978 23.77418503 H 29.35551532 31.88879978 21.73074489 H 29.20059650 30.23258034 22.42182734 S 34.78060404 32.64911726 28.14507059 N 32.34664411 31.44014683 27.74770792 O 36.95483899 35.01176000 25.86439669 O 37.33481361 34.20340900 27.96574748 C 29.79374460 35.65161367 26.05914703 C 30.47622948 34.43900194 26.09850631 C 31.31278336 31.02808543 26.92872056 C 30.43695517 29.97654696 27.54566473 C 31.16847229 31.56745676 25.67458296 C 33.33890970 32.27358629 27.27659464 C 33.27973971 32.85967532 26.02675362 C 34.43537273 33.63023552 25.77066214 C 35.34059206 33.62255555 26.81396613 C 36.63109019 34.28658510 26.96935792 C 38.22389292 35.71005075 25.93201243 H 32.45237911 30.98450408 28.64517433 H 29.15705985 35.94522476 26.89316497 H 30.36412636 33.78208109 26.96181808 H 39.02317556 34.97410655 26.09997726 H 38.20931098 36.38501392 26.79965384 H 30.45920266 29.05002043 26.95974942 H 30.76564669 29.75419232 28.57040654 H 29.38841166 30.29334048 27.56820144 H 29.39703618 37.43522935 24.89934765 H 39.35415616 37.00382301 24.64196917 H 37.59308405 37.18558396 24.47628421 NAME = C14H9Cl3I2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H9Cl3I2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13H # SMILES : ClC(C(c1ccc(cc1)I)c1ccc(cc1)I)(Cl)Cl # Smarts: Unknown # Reference code: ZZZQAC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 155, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 37.22116868 35.33103552 48.70906233 C 38.88539407 35.84500680 48.27467163 C 38.63741061 38.15975648 52.17278843 C 38.62929560 37.19797068 51.16278183 H 38.38039681 34.51404628 51.42534714 H 38.63575520 32.25261423 52.34993596 H 37.70464689 38.44165768 52.65770163 H 37.67654009 36.75829762 50.87499341 Cl 39.42614992 34.79687590 46.91549919 I 39.85804477 40.20335896 54.08084133 I 40.57208502 29.83882470 51.92176456 C 39.81215243 36.82168192 50.51326496 C 40.03135615 34.34096506 50.03616566 C 39.91570795 35.74117026 49.44381323 C 41.00486149 37.44121800 50.90731957 C 39.17150922 33.87478234 51.03795211 C 41.03265445 38.39939993 51.91873009 C 39.31585780 32.59607939 51.57280723 C 39.84101969 38.75452638 52.55048310 C 40.34200486 31.77040025 51.11102968 C 41.22338807 32.21710627 50.12696932 C 41.06027748 33.49755580 49.59994855 H 40.86399395 35.93372181 48.92098829 H 41.93966361 37.16846347 50.41501555 H 41.97440473 38.86411864 52.20448497 H 42.03146103 31.57992231 49.77279884 H 41.75076361 33.84289182 48.82987126 NAME = C4H3FN2O2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) # SMILES : Fc1c[nH]c(=O)[nH]c1=O # Smarts: Unknown # Reference code: FURACL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.58532864 12.77634955 29.31983497 C 12.32819105 12.50822444 26.04322704 C 11.39623247 13.47552166 26.19456011 C 10.66534709 13.64990781 27.44895331 C 12.00697839 11.69334097 28.32690740 F 11.10680652 14.31641564 25.19010030 O 9.81122130 14.49025663 27.67660898 O 12.27881540 10.92198674 29.23145158 N 12.62114504 11.64833721 27.07712821 H 13.31871167 10.92187855 26.96527902 H 12.87563927 12.37238970 25.11322678 NAME = C8H7Cl5O:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H7Cl5O/c1-7(12)4(10)3(9)5(11)8(2,13)6(7)14/h4H,1-2H3/t4-,7+,8+/m0/s1 # SMILES : ClC1=C(Cl)[C@@](C(=O)[C@]([C@H]1Cl)(C)Cl)(C)Cl # Smarts: Unknown # Reference code: PABZAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 142, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 29.77448388 23.04108321 26.78202508 H 28.83466329 23.87608661 29.22530201 H 28.63695080 22.23883139 29.90805207 H 29.35772586 23.54733414 30.89044281 C 31.64839029 23.93182593 29.41780195 C 32.99321783 23.79921992 28.63938837 C 33.11009699 22.55203966 27.80268926 C 32.05598343 21.76383910 27.51157040 C 30.67912328 22.04132991 28.01994254 C 30.66255427 22.75132080 29.37839959 C 34.13734728 23.99449181 29.63227309 O 31.41696278 24.91755587 30.07526587 Cl 32.99373835 25.21880223 27.46560033 Cl 34.67558060 22.19258954 27.17186913 Cl 32.19001089 20.37297569 26.50527935 Cl 31.40159911 21.55042510 30.56487882 H 30.11170657 21.10787361 28.09416229 H 34.17567976 23.13782825 30.31929810 H 35.09312422 24.07320206 29.10621590 H 33.95675445 24.90828588 30.20726650 NAME = C20H17NO8S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H17NO8S/c1-27-16-10-12-9-14(19(22)28-2)18(20(23)29-3)21(24)15(12)11-17(16)30(25,26)13-7-5-4-6-8-13/h4-11H,1-3H3 # SMILES : COC(=O)c1c(cc2c([n+]1[O-])cc(c(c2)OC)S(=O)(=O)c1ccccc1)C(=O)OC # Smarts: Unknown # Reference code: FUSHOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 51.40904437 64.35402563 49.86640857 H 51.77987185 65.60964484 51.08874660 H 52.79621314 65.47596316 49.61850789 S 54.64866936 62.42070095 53.08342649 O 56.76792669 59.26277499 49.54435322 N 56.03974136 59.98032258 48.78876429 C 54.43438772 61.81860190 48.50994342 O 58.07883023 58.87943694 46.78646211 O 55.62535430 61.44806328 53.54360922 O 53.05092901 64.04607851 51.12755572 C 53.73005004 63.07406496 50.48000971 O 54.23101900 60.91447127 44.47594872 O 56.03248487 59.54146707 44.58968228 O 53.29885758 62.42416952 53.61713834 C 55.25669679 61.01564417 49.34212056 C 56.79393848 58.55624864 46.99834802 C 54.40403259 61.56288220 47.12171503 H 53.78305086 62.16495811 46.46350666 O 56.30351040 57.45534703 46.88547100 C 55.99820785 59.75942559 47.44488326 C 55.18245326 60.54298975 46.60205213 C 53.67754464 62.85305636 49.11319437 H 53.05204255 63.47032204 48.47211185 C 55.31426522 61.23355404 50.72515078 H 55.94958690 60.60031311 51.34090239 C 54.56155409 62.23951577 51.28990028 C 55.35808025 64.04933765 53.30005662 C 55.21864357 60.25997709 45.13543901 C 56.71993340 64.23388007 53.04752046 H 57.33376472 63.39282307 52.72753545 C 58.91738563 57.77914944 46.37130096 H 59.91827165 58.20409683 46.26167498 H 58.91096440 56.98902240 47.13154221 H 58.55936981 57.37401545 45.41704694 C 54.21301952 60.70005096 43.04967405 H 53.36258192 61.27927615 42.68068913 H 55.14777677 61.05145387 42.59583685 H 54.08388837 59.63470789 42.82394843 C 57.27425389 65.49948691 53.22944437 H 58.33521638 65.65773367 53.03838992 C 54.54711592 65.09746453 53.73506248 H 53.49219347 64.91060284 53.92702101 C 55.11574916 66.35720203 53.92368606 H 54.49711622 67.18304365 54.27424558 C 56.47357333 66.55847724 53.66649147 H 56.91307950 67.54506383 53.81280215 NAME = C24H19Cl3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C24H19Cl3/c1-23(2,3)24-14-8-5-10-16(25)20(14)19(13-7-4-12-18(27)22(13)24)21-15(24)9-6-11-17(21)26/h4-12,19H,1-3H3/t19-,24- # SMILES : Clc1cccc2c1[C@@H]1c3c(Cl)cccc3[C@]2(c2c1cccc2Cl)C(C)(C)C # Smarts: Unknown # Reference code: FUXFEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 26.10054357 38.58495557 41.31363050 C 28.96907852 43.60079363 44.63846472 C 28.05966479 43.12302585 43.69809596 C 28.10260467 43.42015460 42.22706550 H 28.93779047 44.06530527 41.94941069 C 26.76844967 44.00500586 41.86365990 C 24.40665135 43.59612492 41.79834296 H 23.52889934 42.98824309 41.97076684 C 25.68367536 43.16670018 42.16988452 C 26.08947575 41.82310897 42.87623240 C 27.01892158 42.25480858 44.06729664 C 26.94552149 41.86242968 45.40668636 H 26.19232843 41.16968820 45.75669903 C 27.86224762 42.34529531 46.34402238 H 27.77990427 42.02508187 47.38231797 C 28.87621065 43.22170852 45.97669599 C 28.16995008 42.07826146 41.53413445 C 29.21330324 41.79989026 40.66459636 H 29.97827875 42.55556237 40.48901007 C 29.26379031 40.56077325 40.03247618 C 28.26288954 39.64317653 40.29688835 H 28.26940563 38.66468423 39.82165888 C 27.20846426 39.93504104 41.18085953 C 27.11765995 41.17799388 41.84241602 C 24.83826072 40.96336901 43.34347984 C 23.91095851 40.59852912 42.13804190 H 23.61296856 39.54701328 42.18661387 H 24.37618914 40.75835554 41.15986742 H 22.98358450 41.18354795 42.15837060 C 25.28279744 39.66187531 44.08825464 H 25.09984392 39.73865633 45.16682799 H 26.34133863 39.41660161 43.95354843 H 24.70435955 38.80183604 43.73814475 C 23.95042776 41.75210083 44.34687972 H 23.10758164 41.10621596 44.63052671 H 23.53429751 42.67212924 43.92674032 H 24.47627725 42.03041878 45.26458863 Cl 27.93921825 46.26135227 40.86794688 C 26.57649697 45.23499509 41.23927067 C 25.29725503 45.66595816 40.89136064 H 25.15820985 46.62926264 40.40498245 C 24.22225061 44.83097886 41.17123563 H 23.21512278 45.14213669 40.89511412 H 29.59111185 43.60177529 46.70355525 Cl 30.25525090 44.67918017 44.15770545 NAME = C21H26O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 # SMILES : C#C[C@]1(O)C=C[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 # Smarts: Unknown # Reference code: FUXMOA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.67670854 44.73743974 44.22175914 H 42.76114735 44.23235397 41.77620545 H 41.37032915 45.26608508 42.12630420 H 44.96254988 44.49361105 43.45393499 H 44.82939835 44.21240785 45.90053865 H 44.88809501 44.97547177 48.21854110 O 42.30807019 46.61265836 40.15722076 C 43.04537436 45.49705232 43.52026218 C 42.98342725 46.23662627 41.11164609 C 44.37309416 46.66888328 41.30307327 C 45.13948710 46.29758932 42.35450684 C 45.12473631 46.09972459 44.88060140 C 44.58271398 45.53337352 43.53842361 C 44.61886804 45.27813975 46.08672718 C 45.19940131 45.70240333 47.45186264 H 42.67171638 46.46867918 43.88589377 H 44.79935136 47.26089962 40.48995641 H 44.71183289 47.12303035 44.97921873 H 43.52486957 45.35508396 46.14643252 H 44.76789297 46.67106489 47.74404970 H 45.33813417 49.25073921 50.14738938 C 47.32561131 44.40429048 47.23207622 C 48.81383914 44.20234091 46.93667904 H 47.21008505 45.69026497 50.35638802 H 46.75503951 43.89554660 46.44361833 H 47.08229530 43.86758158 48.16028436 H 49.01174838 43.12764674 46.81560914 H 49.45400808 44.57208953 47.74548628 H 49.13381655 44.70342017 46.01295683 C 46.61008427 46.60359828 42.37551550 C 47.08422045 47.17787481 43.71461403 C 46.66559039 46.27043110 44.87054092 C 46.72761590 45.82974262 47.39643371 C 47.05998523 46.81597278 46.24250252 C 48.44289438 47.30124124 46.59843036 C 48.64431324 47.19137697 47.91541913 C 47.44467368 46.55753834 48.61243678 O 47.88162662 45.66777166 49.65684882 C 46.61363864 47.61408449 49.19922404 C 45.93245063 48.48082415 49.70248374 H 47.15237199 45.65626212 42.19641665 H 46.86490344 47.26915151 41.53969437 H 48.17696072 47.29873278 43.69279742 H 46.65667325 48.18403114 43.86156623 H 47.13537485 45.28370811 44.71189682 H 46.39840943 47.69628178 46.39532052 H 49.13598508 47.76689768 45.89906680 H 49.50050589 47.53980500 48.48929075 NAME = C12H15NO3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H15NO3/c1-2-16-12(15)9-13-11(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14) # SMILES : CCOC(=O)CNC(=O)Cc1ccccc1 # Smarts: Unknown # Reference code: LUFRAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.43609225 23.17804885 17.93109913 C 18.12349510 24.21017740 18.58161097 C 17.50076266 21.88377157 18.46699835 H 16.95994623 21.07439594 17.97526520 C 16.60177826 23.45671073 16.69963731 H 16.77303521 22.69350479 15.93113750 H 13.02535808 23.83164015 18.71711521 C 18.86181336 23.95909726 19.73936519 C 18.92068782 22.66773272 20.26412290 H 19.49860535 22.46835698 21.16639387 C 18.23735273 21.63139577 19.62351643 H 18.27913709 20.61930757 20.02656760 O 13.94268725 26.81999095 18.87009945 O 11.81682387 26.09903071 19.22371204 N 14.59402376 24.57568028 17.51992689 H 15.19106087 25.37275481 17.72664214 H 18.08679348 25.22228399 18.17379646 H 16.87154764 24.43449475 16.27644586 C 15.10523319 23.41122476 17.02901672 C 13.24694013 24.66063880 18.02582128 H 12.49894531 24.58764586 17.21987527 C 13.06923583 25.98209522 18.74584653 H 11.70178132 28.17892188 19.26445533 O 14.42366736 22.39830637 16.88893317 C 11.52252828 27.33246660 19.94180454 H 12.22585096 27.42093566 20.78128595 C 10.08399162 27.25959014 20.40214113 H 9.82640447 28.17642288 20.94864487 H 9.92428658 26.40575722 21.07258293 H 19.39410483 24.77449589 20.22946212 NAME = C16H20O5:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H20O5/c1-14(2)5-9-4-10(12(17)19-3)11-6-20-13(18)16(8-21-16)15(9,11)7-14/h4,9,11H,5-8H2,1-3H3/t9-,11+,15-,16+/m1/s1 # SMILES : COC(=O)C1=C[C@H]2[C@@]3([C@H]1COC(=O)[C@]13CO1)CC(C2)(C)C # Smarts: Unknown # Reference code: GAGFID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.35694393 50.67028875 49.40717432 O 40.80806797 51.40459631 46.32704465 O 42.57723878 50.05933266 45.84538582 C 44.48708728 51.70964700 47.17649085 C 44.88161097 51.75507810 50.04490698 C 44.77578726 50.47649063 48.03518115 C 41.99966153 51.17128438 46.39484248 C 41.66069463 49.16885968 45.17951758 H 44.93511592 51.51397266 46.18890045 H 45.84999086 50.23430354 48.01304821 H 44.21627844 49.60395328 47.68614084 H 42.27360716 48.34366266 44.80639761 H 41.15752360 49.68179803 44.35055989 H 40.90206729 48.80106352 45.88139703 O 46.48080402 53.64094817 49.83691740 C 44.24606525 55.29745082 47.33887327 C 45.26297552 54.93730472 46.22870283 C 46.06467597 53.78769905 46.89023487 C 45.11150148 53.00149499 47.81670917 C 43.01381937 52.03204289 47.04034988 C 42.71374740 53.24386288 47.53532463 C 43.89736475 53.97896621 48.07082891 C 45.75681243 52.62093550 49.15313104 C 44.56541635 54.48571866 44.93179016 C 46.17694511 56.12660377 45.90637492 H 44.72088998 55.98265677 48.05550386 H 43.35607313 55.80677402 46.94353490 H 46.55629202 53.13965672 46.15087221 H 46.85337423 54.24630014 47.50424814 H 41.70783134 53.66347669 47.52514546 H 43.75265074 54.18733143 49.14343795 H 43.87267426 53.65052391 45.08602605 H 45.30806811 54.17525270 44.18258156 H 43.98540793 55.31354176 44.49948688 H 46.93789973 55.85200051 45.16125578 H 46.69764306 56.48302083 46.80636767 H 45.60081894 56.96730052 45.49395278 H 47.58222811 51.83818864 50.15808057 C 47.21605127 52.50241711 49.36997022 H 47.90101818 52.68558341 48.53727214 NAME = C12H14N4OS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H14N4OS/c1-2-14-12(18)16-11(17)9(10(13)15-16)8-6-4-3-5-7-8/h3-7,15H,2,13H2,1H3,(H,14,18) # SMILES : CCNC(=S)n1[nH]c(c(c1=O)c1ccccc1)N # Smarts: Unknown # Reference code: LUPDUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.39399182 27.81187558 27.13128379 C 33.23943143 28.32253535 25.37942862 H 32.71917095 29.15073460 25.85994435 C 32.95660202 27.98530880 24.05328709 H 32.21143978 28.55205176 23.49463367 C 33.62063454 26.93076323 23.43242158 C 34.27530271 20.65510763 20.14967800 H 33.63727661 20.89640236 19.28798235 H 35.19966949 20.20117788 19.76958130 N 35.83646775 23.36831130 22.06131436 N 36.98331276 23.73198252 22.74646883 H 37.57685129 22.90596962 22.93138434 C 35.78836580 22.12250847 21.43439656 S 37.08845059 21.06600154 21.55725711 N 34.63468749 21.91592929 20.77964895 H 33.92339115 22.65259863 20.92332214 C 33.55883455 19.69312685 21.09895175 H 33.29163880 18.76879706 20.56925515 H 34.20887302 19.42937802 21.94257299 H 32.63690048 20.13916737 21.49490260 C 36.63449602 24.71904756 23.63067264 C 35.30288001 25.09055547 23.46347585 C 34.75896371 24.22733481 22.44157749 N 37.58623582 25.21145296 24.48273650 H 38.54917460 25.12284245 24.17460018 H 37.36903227 26.11551302 24.89087811 O 33.63694824 24.15736596 21.91837427 C 34.58904147 26.18154366 24.12791562 C 34.84345542 26.51398621 25.47342940 H 35.52615665 25.90206344 26.06477327 H 33.38923856 26.67057566 22.40117770 NAME = C15H13N3O4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H13N3O4/c1-10(19)17-14(15-3-2-8-22-15)9-13(16-17)11-4-6-12(7-5-11)18(20)21/h2-8,14H,9H2,1H3/t14-/m0/s1 # SMILES : CC(=O)N1N=C(C[C@H]1c1ccco1)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: LUPGUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.32382135 25.28193183 20.43283152 N 34.04912031 26.08516791 19.83875292 C 34.96964521 26.90426751 20.64832239 C 34.98545399 26.74054883 22.03117772 H 34.31993115 26.01307613 22.48967281 C 36.66951730 28.59171450 20.77286010 C 35.80581361 27.82467310 20.00969916 H 37.33046595 29.31293223 20.29599667 H 35.76259771 27.91955209 18.92726321 O 40.46310788 28.24790458 24.65813166 C 35.85611156 27.51420231 22.78916799 C 36.71063198 28.45284429 22.17751849 C 37.61082017 29.26327900 22.98071844 C 37.74664046 29.20065117 24.48813985 C 42.12157508 28.75746861 26.07982922 C 41.65039852 27.83405049 25.19360631 H 35.87073538 27.38564688 23.87051740 H 37.95450502 28.18551469 24.84686097 H 43.04044189 28.68916823 26.65062052 H 42.01148198 26.87374693 24.84732173 H 40.63762422 33.23476400 21.71614581 H 40.32398929 31.57878143 21.09277615 H 38.97052427 32.67384146 21.37314020 O 40.41345044 32.46979077 24.12755631 N 38.37717482 30.16617855 22.43930237 N 39.10960850 30.77075407 23.40639667 C 38.93586920 30.15069555 24.75998874 C 40.17646703 29.46904345 25.22299297 C 41.16617461 29.82064252 26.09614203 C 39.87054249 31.91029393 23.18122298 C 39.95877610 32.37852742 21.74912652 H 36.82385553 29.54462424 24.97741928 H 38.70010671 30.94810366 25.47366700 H 41.21493411 30.74755741 26.65543336 NAME = C14H21NO4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H21NO4/c1-14(2)6-12(16)18-8-10-4-5-15(3)11(10)9-19-13(17)7-14/h4,11H,5-9H2,1-3H3/t11-/m1/s1 # SMILES : O=C1OC[C@H]2N(C)CC=C2COC(=O)CC(C1)(C)C # Smarts: Unknown # Reference code: GAKHOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.08346771 23.68242329 21.17526487 C 23.73784831 24.70168352 23.07386428 C 23.18697041 24.36229917 24.49688334 C 24.12904442 23.51909685 25.32590111 C 22.85275093 25.81383662 22.48613557 C 23.66655452 23.46010545 22.16800675 O 24.41703688 22.35607101 25.12324680 O 24.67337717 24.26259468 26.32889406 H 22.24717255 23.80601492 24.37597754 H 22.97103118 25.29150984 25.03714589 H 21.80001470 25.49757685 22.46816075 H 22.93077571 26.73882749 23.06930169 H 24.21835628 22.61414861 22.59623371 H 22.62235477 23.14629228 22.02936187 C 26.44145560 24.71310545 27.91539086 C 27.39379298 25.64962084 27.19272780 C 28.58338209 25.64997691 27.80770514 C 28.57771791 24.76306791 29.00863231 C 25.75760904 23.64370092 27.05653233 C 27.01379996 26.54642332 26.06512563 C 25.57510320 26.16636192 24.19032973 C 25.22990028 25.14824462 23.12343690 C 26.68943661 23.68099158 30.14905056 O 26.67269946 25.75906203 24.88929969 O 24.97136232 27.19584128 24.41784674 N 27.31221249 24.03351764 28.88891280 H 25.64098448 25.31373953 28.40750810 H 29.44223230 26.25309511 27.51587303 H 28.62690427 25.37594871 29.93788978 H 29.43626907 24.07014484 29.04696946 H 25.35490461 22.84660641 27.69756050 H 26.46632182 23.18933522 26.35303619 H 26.14321226 27.17117861 26.31267596 H 27.85012785 27.20702237 25.79909700 H 25.87890107 24.27372509 23.25703318 H 25.48644497 25.59230879 22.14884411 H 27.37985968 23.07079664 30.74667792 H 25.78829557 23.07774367 29.97602321 H 26.39817218 24.56642648 30.75575891 NAME = C20H21N3S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H21N3S/c1-20(2,23-15-14-22(3)19(23)24)18(16-10-6-4-7-11-16)21-17-12-8-5-9-13-17/h4-15H,1-3H3/b21-18+ # SMILES : Cn1ccn(c1=S)C(/C(=N/c1ccccc1)/c1ccccc1)(C)C # Smarts: Unknown # Reference code: GALJAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.89084494 67.14244767 62.94594239 H 44.94536212 66.17130520 62.43795640 H 45.21914220 67.00155299 63.98366211 H 50.73561954 66.70608147 62.23444246 C 52.87453243 67.05274186 62.19621047 H 53.12279980 65.99217747 62.15171303 N 49.27551681 69.86472012 63.40121035 N 47.52751771 69.06501237 61.45105974 N 45.74286554 68.10502468 62.27770787 C 49.78817428 69.28113024 62.38500034 C 48.93734725 69.32237134 61.08563343 C 49.09340694 70.75407837 60.54284798 H 48.76392359 71.49558909 61.28007441 H 50.15557798 70.93011786 60.33276281 H 48.54605996 70.88804981 59.59999116 C 49.36351067 68.33075943 59.99318865 H 49.23082684 67.29504944 60.32334518 H 48.74438874 68.49822693 59.10223971 H 50.41368741 68.48522327 59.72030635 C 47.09847394 67.92714342 62.11301369 C 45.34510126 69.31440150 61.73926356 H 44.31733071 69.65052261 61.76717800 C 46.45293952 69.91123633 61.22848639 H 46.55273148 70.86735203 60.73790676 H 43.86185872 67.51574242 62.92834134 C 51.20265885 68.80274877 62.31206112 C 51.53712804 67.44394407 62.23633459 C 53.89201178 68.00855072 62.21870127 C 53.56596699 69.36338438 62.29294535 C 52.23002768 69.75833459 62.34543092 H 51.97629296 70.81544132 62.42570550 C 49.91624908 69.91786353 64.64750953 C 50.18698575 71.16918798 65.22325872 H 49.93415901 72.07128598 64.66590731 C 50.77892745 71.24895207 66.48178715 H 51.00047839 72.22701087 66.90996991 C 51.07680922 70.08735203 67.19877980 H 51.52936686 70.15271969 68.18778741 C 50.77654180 68.84261909 66.64106548 H 50.99187811 67.92960668 67.19704260 C 50.20427501 68.75035089 65.37403590 H 49.95258332 67.78296378 64.94112107 H 54.93636916 67.69828439 62.18562451 H 54.35338254 70.11659596 62.31971326 NAME = C14H14N4S2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H14N4S2/c19-13(15-11-7-3-1-4-8-11)17-18-14(20)16-12-9-5-2-6-10-12/h1-10H,(H2,15,17,19)(H2,16,18,20) # SMILES : S=C(Nc1ccccc1)NNC(=S)Nc1ccccc1 # Smarts: Unknown # Reference code: LUQWOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.54348473 47.24842815 53.41300907 C 34.62907564 46.37499424 52.82363732 C 33.67007553 45.70767253 53.58524675 C 33.62660437 45.91906134 54.96545166 H 34.67396862 46.21818449 51.74598507 H 32.96291566 45.02864842 53.11047068 H 32.88587283 45.40642070 55.57844544 N 38.01651797 49.72215714 56.23441593 N 36.36313322 48.30848702 55.50864559 C 37.36732400 49.13109830 55.12834098 C 35.49492735 47.45848025 54.79763076 C 34.53031008 46.78645209 55.56821870 H 36.85629922 50.52872131 57.76068642 H 36.19530368 48.33458643 56.51754595 H 36.28799449 47.76812105 52.81656682 H 34.49420845 46.94881773 56.64745414 S 37.48343988 49.49357940 60.11003360 N 37.42256852 49.72217930 57.49347686 N 39.07536172 48.30772181 58.21912506 C 38.07158130 49.13081062 58.59949423 C 39.94369343 47.45790011 58.93022190 C 39.89508805 47.24794363 60.31485530 C 40.80981815 46.37496531 60.90440155 C 41.76915950 45.70795738 60.14294603 C 41.81255310 45.91909470 58.76270127 C 40.90854326 46.78605888 58.15976332 H 38.58311334 50.52850759 55.96732977 H 39.24318151 48.33375870 57.21022294 H 39.15031531 47.76739210 60.91118455 H 40.76493634 46.21830766 61.98207436 H 42.47665101 45.02937381 60.61786607 H 42.55352225 45.40665378 58.14982528 H 40.94462944 46.94823197 57.08050230 NAME = C15H24O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H24O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(11)12)14(17)8-16/h9,11-13,15-16H,3-8H2,1-2H3/t11-,12-,13+,15-/m0/s1 # SMILES : OCC(=O)[C@H]1CC[C@@H]2[C@@H]1[C@@H](CCC2=C)C(C)C # Smarts: Unknown # Reference code: GALPAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.90230688 32.06308025 29.61626721 H 32.16797443 30.56589142 31.34030396 H 31.67049026 32.69868069 32.71931324 H 32.00223690 31.24497384 33.68400366 H 32.17934310 33.20210446 34.96197474 C 34.06064155 28.58341989 31.17040959 C 35.11449538 27.72242518 30.44456782 C 35.00054427 27.79136127 28.90983406 C 35.01155399 29.21439264 28.40700296 C 34.13521691 28.47832703 32.71738520 C 35.50878714 28.82172558 33.30914170 C 33.65368139 27.10844120 33.21473940 C 35.87621567 29.65996787 27.48802077 H 32.99042712 29.60528656 28.87424227 H 33.06133544 28.19945571 30.88400555 H 35.03721322 26.67348721 30.76540414 H 36.11989908 28.06641469 30.73256996 H 35.81113573 27.21486602 28.44286702 H 34.05278580 27.31324536 28.60244358 H 33.41745090 29.22012805 33.10966631 H 35.87656435 29.79724921 32.96788293 H 36.25957084 28.06134272 33.05164080 H 35.45038800 28.86157063 34.40548210 H 32.65522524 26.86576996 32.82324943 H 33.59826745 27.08856936 34.31198203 H 34.33660886 26.30189124 32.91135122 H 36.62288039 28.99715248 27.04863869 O 34.73508222 32.13346193 32.58187710 O 32.92630686 33.00034674 34.37946372 C 33.97868747 30.06127327 29.09216426 C 33.87638520 31.55774294 28.81362664 C 32.95188292 32.06513317 29.93913879 C 33.58058876 31.81296213 32.37653789 C 33.13467604 31.05409944 31.13405997 C 34.15611859 30.01593071 30.62893165 H 33.48458823 31.79274759 27.81517354 H 34.86990110 32.02255094 28.89910817 H 33.19525887 33.09396422 30.23455333 H 35.16011295 30.41840435 30.85050877 H 35.87139729 30.69270533 27.14002801 NAME = C17H14N2O:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C17H14N2O/c1-3-7-13(8-4-1)15-11-19-12-16(20-17(19)18-15)14-9-5-2-6-10-14/h1-11,16H,12H2/t16-/m0/s1 # SMILES : c1ccc(cc1)[C@H]1Oc2n(C1)cc(n2)c1ccccc1 # Smarts: Unknown # Reference code: LUVRAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.96241097 30.81632624 31.07919805 H 12.38631316 29.93676686 31.33414312 C 15.38632093 30.02392937 30.76676457 C 16.68657510 30.41886791 30.40710207 H 16.85716867 31.46219516 30.14693575 C 17.73004862 29.49574560 30.38472091 C 17.50106936 28.15969609 30.71905133 C 16.21202438 27.75552513 31.07826125 H 16.02004180 26.71516835 31.34226618 C 15.16760929 28.67530690 31.10231019 H 14.17014909 28.33917965 31.38765077 O 12.98490422 34.20201074 30.49003608 N 14.55837409 32.35300825 30.47112021 N 12.37574914 32.05896922 30.89355108 C 13.38622668 32.90996287 30.56923362 C 11.17104196 32.78783744 31.22405117 H 11.02397564 32.85645260 32.31372824 H 10.26930677 32.36263835 30.76659304 C 11.52223778 34.17738146 30.59492406 H 11.13017712 34.21560355 29.56635199 C 11.02456260 35.35716030 31.37986567 C 11.66247845 35.75394126 32.56211071 H 12.56535141 35.23665076 32.88650511 C 11.16050664 36.82119346 33.30421525 H 11.66867787 37.13067618 34.21733287 C 10.01295911 37.49573154 32.87927891 H 9.62255995 38.32997927 33.46174432 C 9.37453178 37.10505676 31.70209591 H 8.48515769 37.63359371 31.35965185 C 9.88384761 36.04367562 30.95228261 H 9.39385405 35.74922708 30.02254177 H 18.73127037 29.82299824 30.10267321 H 18.31790657 27.43840740 30.70063960 NAME = C17H16ClN3O2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H16ClN3O2S/c1-12-6-5-7-13(10-12)11-19-20-16-14-8-3-4-9-15(14)21(2)24(22,23)17(16)18/h3-11,17H,1-2H3/b19-11+,20-16-/t17-/m1/s1 # SMILES : Cc1cccc(c1)[CH][N]/N=C\1/c2ccccc2N(S(=O)(=O)[C@H]1Cl)C # Smarts: Unknown # Reference code: GAPVOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.47136859 47.80352808 39.01032147 H 34.20201480 47.81455036 40.07716194 H 33.74724812 47.18803263 38.46990719 H 34.43609215 48.82532852 38.61122762 C 41.25831878 43.60179802 35.36364272 C 40.28012082 42.71999128 34.86812672 C 40.65344220 41.69108410 34.01264272 C 41.99045279 41.52803912 33.63915472 C 42.98571452 42.39394201 34.11627600 C 42.59945120 43.42393747 34.97622880 H 39.24147808 42.85815345 35.16278817 H 39.89855978 41.00559855 33.62740621 H 42.26631934 40.71579929 32.96433850 H 43.35431605 44.11224469 35.36270688 C 44.42463318 42.21190405 33.71132978 H 44.80677256 41.23258620 34.03310477 H 45.06686426 42.98395661 34.15169215 H 44.53965291 42.25986404 32.61921979 Cl 36.71763891 46.72328163 35.68749328 S 35.92379573 45.62678764 38.33601541 O 36.49346595 44.83210348 39.40420205 N 35.79979713 47.24512266 38.78045709 N 39.65023516 45.97719291 37.54650258 N 39.72783654 44.92098671 36.67676673 C 36.96515128 47.93033579 39.16454010 C 36.85806304 49.05002107 40.00721012 C 37.98654438 49.76112078 40.39743498 C 39.25584245 49.36826205 39.96349137 C 39.37445569 48.27025976 39.12670663 C 38.25212496 47.53537212 38.70139456 C 37.24525913 45.78329237 37.11675464 C 38.44405690 46.41025698 37.78681612 C 40.93583923 44.69153357 36.26717207 H 35.88182563 49.35898216 40.37170095 H 37.87046190 50.62472384 41.05205981 H 40.14176253 49.92221660 40.27020197 H 40.34678110 47.94943629 38.75830703 H 37.50137691 44.77164846 36.78100241 H 41.75534967 45.34322713 36.60547836 NAME = C21H18Si:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H18Si/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2 # SMILES : C#CC[Si](c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GAQREX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.21661701 21.95270072 15.44727086 C 31.29614707 21.15549963 16.14819271 H 31.47251466 20.08274414 16.24214217 C 30.16019921 21.71483457 16.73623952 H 29.45925158 21.07885732 17.27768841 C 29.92514090 23.08674109 16.63469801 H 29.04039002 23.52622510 17.09596407 C 30.82966307 23.89612745 15.94406234 H 30.65372073 24.96935471 15.86605986 C 31.96231121 23.33230944 15.35678087 H 32.65815183 23.98410461 14.82568735 C 34.82846875 18.28233593 17.38111751 C 34.74843962 17.08638875 16.66394220 H 34.98680935 16.13996734 17.15006218 C 34.35866889 17.10723347 15.32436416 H 34.28922771 16.17636972 14.76065067 C 34.05426476 18.32055848 14.70352702 H 33.74841029 18.32000008 13.65640400 H 35.12988918 18.27161601 18.42900908 H 32.64460883 20.41282496 8.95115086 C 35.69421287 23.19835559 17.18418007 C 35.49384809 22.83130687 16.04652799 C 35.20213186 22.37699521 14.70518517 C 34.13314654 19.53460680 15.40695529 C 34.52058659 19.49267287 16.76008793 H 34.58307148 20.41736961 17.33477013 C 33.35044208 20.93250551 12.76304710 C 34.36770265 20.50961115 11.88722417 H 35.37126334 20.31183835 12.27022342 C 34.11914785 20.32382410 10.52719637 H 34.92209026 19.99506869 9.86671885 C 32.84143993 20.55748433 10.01366814 C 31.81852730 20.97580599 10.86563560 H 30.81900325 21.15874133 10.46999544 C 32.07238254 21.16123021 12.22627665 H 34.99106740 23.23289385 14.04404913 H 36.07170552 21.85774810 14.27187294 H 35.88315842 23.53151339 18.18194505 Si 33.70502497 21.17928767 14.59791208 NAME = C19H17N3O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H17N3O/c1-14-8-9-17(15(2)10-14)19(23)18(22-13-20-12-21-22)11-16-6-4-3-5-7-16/h3-13H,1-2H3/b18-11- # SMILES : Cc1ccc(c(c1)C)C(=O)/C(=C/c1ccccc1)/N1[CH]N=C[N]1 # Smarts: Unknown # Reference code: GAQTEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.35805854 29.51406096 33.27991769 H 19.71999656 31.27831508 32.40013436 N 24.97439966 30.80697936 34.96734677 N 23.64763149 30.73234720 33.11667915 O 21.08433451 31.63070066 35.83523836 C 24.52033633 35.19365826 30.05654474 H 25.18166738 35.69501510 29.35008752 C 23.14182566 35.40669133 30.00046949 H 22.71904080 36.07595936 29.25164515 C 22.30679332 34.76574102 30.90912603 H 21.23023154 34.93853966 30.87150892 C 23.96486957 31.65054866 35.12257969 H 23.76670860 32.27910833 35.98255996 C 24.21679977 33.68341876 31.92763699 H 24.65833862 33.01823711 32.66310021 C 25.04952827 34.33638330 31.02564620 H 26.12543115 34.17122719 31.07660083 C 22.82032360 33.88483307 31.88564953 C 21.85238709 33.28947971 32.79303854 C 21.96149978 32.34646999 33.76325739 C 20.83865804 32.06330554 34.71167450 C 19.43706443 32.33032480 34.26125055 C 19.00826434 31.81332088 33.02955244 C 17.68817282 31.95058336 32.61298526 H 17.37528423 31.52562270 31.65833593 C 16.76382812 32.63689315 33.40861401 C 17.20718284 33.16341575 34.62919345 H 16.49953940 33.71500158 35.25244606 C 18.51810624 33.01323644 35.09035309 C 18.90698195 33.59287457 36.42435286 H 18.13037288 34.27740297 36.78612473 H 19.04795045 32.80082135 37.17146452 H 19.85528752 34.14438155 36.37411794 C 15.32850373 32.78626000 32.98296163 H 14.70484512 31.99892992 33.43339724 H 14.91137324 33.75055595 33.30083631 H 15.22022596 32.70602066 31.89419965 H 20.84462931 33.69664457 32.68796264 N 23.16498317 31.63538804 34.02307175 NAME = C24H20O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C24H20O/c1-16-11-13-21-19(15-16)23(25)22-14-12-17-7-5-6-10-20(17)24(21,22)18-8-3-2-4-9-18/h2-11,13,15,22H,12,14H2,1H3/t22-,24+/m1/s1 # SMILES : Cc1ccc2c(c1)C(=O)[C@@H]1[C@@]2(c2ccccc2)c2ccccc2CC1 # Smarts: Unknown # Reference code: GARZOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.51335092 32.02932451 38.10811647 H 33.25350708 31.72948718 35.48072909 H 32.89818648 33.61924413 40.38225239 H 37.13039002 25.98105728 38.71544967 C 34.33426901 32.48680885 39.24236165 C 35.64513912 32.02980363 39.10021484 C 35.84750372 31.19284664 37.82996755 C 34.40402923 31.16799009 37.19757749 H 34.00841506 30.14352479 37.27151663 C 34.31562228 31.62384983 35.74231889 H 34.74480885 30.85725336 35.07955117 C 35.06196876 32.94403993 35.55660661 H 34.59079988 33.72065379 36.18438623 H 34.98086763 33.29942548 34.52008109 C 36.51322570 32.78318587 35.92477157 C 37.50628847 33.46841885 35.21198618 H 37.20445699 34.13436412 34.40138145 C 38.85634181 33.30901137 35.51036839 H 39.61085787 33.85348473 34.94266726 C 39.23341911 32.43190197 36.52869782 H 40.28656462 32.28019258 36.76499104 C 38.25691274 31.73755401 37.23638557 H 38.55942170 31.03273212 38.01100791 C 36.89171131 31.90789448 36.95871526 C 36.26602118 29.74654629 38.12095344 C 36.71284045 28.93403512 37.06658972 H 36.83126849 29.36442131 36.07185067 C 37.01915440 27.59165776 37.27652088 H 37.36645692 26.98113049 36.44271226 C 36.88658642 27.03014715 38.54902663 C 36.43965231 27.82545086 39.60253993 C 36.12985546 29.17125251 39.38909969 C 33.93473865 33.28356767 40.32088449 C 34.86699748 33.63635424 41.29384209 C 36.19251814 33.17381825 41.14340342 H 36.93205093 33.44843727 41.89827238 C 36.58996584 32.38617191 40.06657901 H 37.62618177 32.05928295 39.98966363 H 36.32918637 27.40052840 40.60047360 H 35.77609428 29.77667037 40.22283237 C 34.48999768 34.49014048 42.47511038 H 33.42936327 34.76613107 42.44645023 H 34.67687260 33.96427606 43.42247137 H 35.07996835 35.41760456 42.50027225 NAME = C16H20N2O4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H20N2O4/c1-17-12-3-2-4-13(17)15(14(19)9-12)16(20)10-5-7-11(8-6-10)18(21)22/h5-8,12-13,15-16,20H,2-4,9H2,1H3/t12-,13+,15+,16+/m0/s1 # SMILES : O=C1C[C@@H]2CCC[C@H]([C@H]1[C@@H](c1ccc(cc1)N(=O)=O)O)N2C # Smarts: Unknown # Reference code: GASYEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 43.39795636 33.13201148 44.49546771 O 47.19861467 33.39973934 39.26927292 O 42.36851909 33.76898717 44.73321726 O 43.92726790 32.33537633 45.27466806 C 44.95998095 33.24406859 38.22469454 C 44.97000835 31.70289741 38.32435505 C 43.79749145 31.03111036 37.58405135 C 43.92172851 31.15386239 36.06019179 C 45.32092026 30.73406915 35.59283511 C 46.42969303 31.44781333 36.39260662 C 46.46407911 32.96556358 36.12668400 C 45.39261851 33.75842030 36.85229250 C 45.87331972 33.89004503 39.32646500 C 45.24191695 33.70360870 40.70015034 C 45.80635067 32.83217966 41.63843169 C 45.20898375 32.63863165 42.88135512 C 44.04119717 33.33527918 43.18077459 C 43.46590149 34.22623402 42.27438538 C 44.07382355 34.40443394 41.03778448 H 43.94218089 33.62465454 38.38346667 H 44.90128636 31.43333123 39.38971282 H 43.76742441 29.96685703 37.86602874 H 45.43978731 29.64513612 35.70779999 H 43.15703347 30.53626628 35.56851274 H 42.85150632 31.46602440 37.93770384 H 45.45415018 30.94440789 34.52178586 H 43.71246626 32.18794822 35.74429979 H 46.40541971 33.19751973 35.05568153 H 47.42374137 33.36242150 36.49665467 H 46.01613971 29.09479149 37.93102153 H 45.63214503 31.96393552 43.62202591 H 46.73544663 32.32329178 41.38672231 H 42.56202492 34.76273341 42.55312565 H 47.14618282 32.52668649 38.78486205 O 44.92876689 34.79057684 36.39618221 H 45.90122171 34.97458598 39.11990555 H 43.63674365 35.10607304 40.32512610 C 46.66559970 29.90383588 38.31095255 H 47.40285098 31.02673997 36.09944257 H 46.62823382 29.87924194 39.40815411 H 47.69552406 29.68621676 37.99948566 NAME = C16H21NO2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H21NO2/c1-17-12-8-5-9-13(17)15(14(18)10-12)16(19)11-6-3-2-4-7-11/h2-4,6-7,12-13,15-16,19H,5,8-10H2,1H3/t12-,13+,15+,16-/m0/s1 # SMILES : O=C1C[C@@H]2CCC[C@H]([C@H]1[C@H](c1ccccc1)O)N2C # Smarts: Unknown # Reference code: GASYIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.08562386 21.98247117 18.22636854 O 18.08989292 20.99566228 15.88896484 C 20.47407124 21.04684897 15.54691609 C 20.29527082 21.81520398 14.39338685 C 21.35745614 22.02480551 13.51292674 C 22.60950266 21.46791944 13.77471435 C 22.79279036 20.69165790 14.92126585 C 21.72960615 20.48123266 15.79719267 C 19.34227497 20.84040443 16.53166189 C 19.48461262 21.76473254 17.79848239 C 18.34789001 21.45616884 18.80335802 C 15.87439005 21.39541118 18.79291061 H 17.46385637 21.30963003 16.59833652 H 19.43172045 19.80831763 16.93326510 H 20.45622106 21.52404835 18.25167095 H 18.23915553 20.35977360 18.85009058 H 21.87700823 19.86535025 16.68729599 H 19.31149850 22.23419771 14.18820480 H 23.43860891 21.63192679 13.08636624 H 23.76507487 20.24494407 15.13007139 H 15.71763693 21.60135314 19.86747824 H 15.90941437 20.30606045 18.65904842 C 18.61893052 21.97747636 20.22877666 H 19.59652229 21.60721653 20.57025833 H 17.87194625 21.53936198 20.90969243 O 20.59102131 23.83369289 17.27992345 C 19.53404847 23.24319641 17.42912328 C 18.19214417 23.92487479 17.23012407 C 17.10363292 23.46313308 18.22134798 C 17.29682181 24.05441890 19.63298099 H 16.12666841 23.78890693 17.83354555 H 21.20511471 22.62606117 12.61622127 H 19.45533125 23.94945830 19.85861368 H 17.33631233 25.15130455 19.56578483 H 18.34156655 25.01123568 17.26625652 H 17.86672482 23.66099694 16.21034934 C 18.55778143 23.50890338 20.31731404 H 16.41059773 23.81728599 20.24271327 H 18.57963722 23.82357176 21.37039473 NAME = C24H22O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C24H22O3/c1-25-19-8-4-16(5-9-19)23-15-18-14-21(27-3)12-13-22(18)24(23)17-6-10-20(26-2)11-7-17/h4-14H,15H2,1-3H3 # SMILES : COc1ccc(cc1)C1=C(Cc2c1ccc(c2)OC)c1ccc(cc1)OC # Smarts: Unknown # Reference code: GAWVUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.27686315 26.75501730 42.21013150 C 31.53368715 27.06536908 45.69496084 C 30.47587925 27.95620299 45.51242225 C 29.69706914 27.87512307 44.35235478 C 29.98407349 26.91212762 43.37378974 C 31.06290801 26.02452070 43.54245167 C 31.82080108 26.10915183 44.69472183 C 31.41575259 27.95149509 48.78431304 C 28.17747786 27.62654533 41.97877799 H 31.27255403 25.29631491 42.75847090 H 30.51815986 27.36989085 48.57209614 H 27.40328019 27.51942183 42.75590728 C 31.42832874 28.79244280 49.90002745 C 31.59253921 30.53247197 52.12698517 H 30.25107081 28.71881240 46.25815628 H 28.87140114 28.57078765 44.21946392 H 30.54142534 28.85747342 50.52674329 H 28.49715123 28.68014022 41.92875580 H 31.32669638 29.57773523 52.60873748 H 30.71195644 30.92943136 51.59657891 H 31.90500926 31.24856296 52.89349632 O 37.55199896 23.73306336 49.63545089 C 33.02676578 25.32215411 45.12021139 C 33.38139463 25.90407166 46.47538893 C 32.51129087 26.92451871 46.77687995 C 34.47048337 25.35272569 47.28100711 C 35.57386771 24.73121517 46.67072090 C 36.62312949 24.18251700 47.40940431 C 36.58634136 24.23468320 48.80732423 C 35.48541964 24.83104277 49.44166043 C 34.45392657 25.37414191 48.69463796 C 32.53359432 27.81666982 47.95157972 C 38.68087963 23.10904801 49.03435498 H 33.84785383 25.43522710 44.39178589 H 32.82669847 24.24026579 45.18644981 H 35.63186202 24.68382401 45.58336254 H 37.45777198 23.72260651 46.88445841 H 35.45609274 24.84735834 50.53067332 H 33.60430724 25.81260347 49.21406658 H 38.38812177 22.23158459 48.43547721 H 39.24207925 23.81235640 48.39819508 H 39.31843795 22.78432784 49.86264812 O 32.70776272 30.38680239 51.25514359 C 33.67668331 28.57667221 48.26308154 C 33.70447501 29.41959191 49.36364051 C 32.57964617 29.53239191 50.19478264 H 34.55714692 28.49315971 47.62646099 H 34.59056534 30.00727085 49.60095665 NAME = C18H8F4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C18H8F4/c19-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(20)18(22)17(15)21/h1-8H # SMILES : Fc1c(F)c(F)c2c(c1F)c1ccccc1c1c2cccc1 # Smarts: Unknown # Reference code: MAKRAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.55949540 24.20624585 33.93845360 C 17.07568242 24.03817465 35.44174667 H 16.27478713 23.93731646 34.70984990 C 16.79669930 23.98398375 36.81081526 H 15.77634371 23.83875531 37.16463385 C 17.83487749 24.09763088 37.71723090 H 17.60626307 24.01990230 38.77715515 F 22.82610837 24.61311874 32.37576460 F 20.31837937 24.79641159 33.13940189 F 24.81675054 24.12135456 34.18774596 F 24.28901355 23.92115264 36.75421945 C 21.22178466 24.55833378 34.11652229 C 22.53435184 24.47983952 33.67610039 C 23.54824737 24.24577526 34.59908317 C 23.23136254 24.15812540 35.94625068 C 21.91452701 24.29402050 36.43727220 C 20.85518142 24.41271529 35.47225826 C 19.46050725 24.32528421 35.91233672 C 19.17168134 24.28016945 37.30445946 C 20.24493118 24.40706269 38.28343607 C 19.95643120 24.58005392 39.65368158 H 18.92175084 24.65033385 39.97964055 C 20.95423593 24.69342078 40.60437172 H 20.69537318 24.83102740 41.65389282 C 22.29198882 24.64865325 40.19989244 H 23.09416988 24.74934405 40.93041794 C 22.60704422 24.49686929 38.86029204 H 23.65268633 24.49709106 38.58265503 C 21.60465320 24.37156563 37.86708379 NAME = C20H20O6:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H20O6/c1-13-9-11-14(12-10-13)16-20(18(21)23-2,19(22)24-3)26-17(25-16)15-7-5-4-6-8-15/h4-12,16-17H,1-3H3/t16-,17-/m1/s1 # SMILES : COC(=O)C1(O[C@@H](O[C@@H]1c1ccc(cc1)C)c1ccccc1)C(=O)OC # Smarts: Unknown # Reference code: GEBKAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.56660534 31.68440381 33.50215726 H 23.01620996 30.75581114 33.30428701 H 22.89758731 32.34405901 34.07573531 H 23.76202168 32.17810864 32.54131613 H 24.13804679 29.60219621 35.18256213 O 28.47398159 27.77988204 34.89704396 H 28.22095687 27.86737360 32.29029091 C 28.88745559 26.99458277 38.28557512 H 28.58030910 26.96524090 37.24022399 C 28.74541016 25.88029359 39.10946365 H 28.30960418 24.96442928 38.70999432 C 29.16341387 25.93082076 40.44289643 H 29.05145583 25.05541041 41.08297763 C 29.72923503 27.09947457 40.95323506 H 30.06003729 27.14088015 41.99088554 C 29.87492787 28.21672095 40.12884946 C 29.45164061 28.16847073 38.79934850 O 31.56580410 29.94072301 34.36764973 O 28.70780547 29.53312670 33.46808517 C 25.92718395 32.30415492 34.17421657 H 25.85529733 33.18346566 33.53172272 C 32.63503521 30.65746136 33.71535847 H 33.29248005 29.88598393 33.30669155 H 32.23591883 31.29232548 32.91477288 H 33.17396097 31.28302128 34.43717184 C 28.87775882 28.89093866 34.64264559 C 27.84605579 28.87198454 32.51827623 H 27.85802416 29.50403224 31.62671395 H 26.83019582 28.80383195 32.92732587 O 30.64548767 31.92334207 34.97457462 O 30.19891067 29.04906609 36.66232626 O 28.31145901 29.91182146 37.60211384 H 30.31929506 29.13338356 40.52049776 C 29.58185078 29.38361248 37.92818818 H 30.20067417 30.16183110 38.41958216 C 29.57974509 29.82127755 35.64807389 C 28.51364350 30.69087316 36.42942177 H 29.01318639 31.64587834 36.66861196 C 27.21459856 30.95677172 35.72229233 C 27.09536609 32.08131742 34.89878468 H 27.93424224 32.77259265 34.81098878 C 24.96940555 30.30398478 35.09484524 C 26.13822870 30.06889231 35.81767295 H 26.22357939 29.19264688 36.45818503 C 30.63390927 30.70971564 34.95992718 NAME = C3H4N4O5:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C3H4N4O5/c8-3-4(6(9)10)1-2-5(3)7(11)12/h1-2H2 # SMILES : O=C1N(CCN1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: JEDSUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.83586141 30.20715233 28.54811152 N 21.87080878 31.40925642 28.38216724 C 22.93815612 30.56888235 30.25698155 N 21.53688760 30.16390131 30.19682181 N 21.14566678 28.98441794 30.91651750 O 22.04456391 28.49518110 31.59352426 O 19.99177708 28.62698957 30.81437011 H 23.59548506 29.76000626 29.90645125 H 23.22406387 30.84136445 31.27722002 N 21.51051192 32.35497908 27.36345224 O 22.23298748 33.34621269 27.32867747 O 20.58162100 32.06686474 26.63970236 C 22.94368212 31.77129931 29.30359964 H 22.71328213 32.71255559 29.82336983 H 23.89455112 31.88204689 28.77399585 NAME = C21H14F5NO3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C21H14F5NO3/c1-29-12-8-9-14(30-2)13(10-12)27(11-6-4-3-5-7-11)21(28)15-16(22)18(24)20(26)19(25)17(15)23/h3-10H,1-2H3 # SMILES : COc1ccc(cc1N(C(=O)c1c(F)c(F)c(c(c1F)F)F)c1ccccc1)OC # Smarts: Unknown # Reference code: GECVUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.86793081 41.76209128 35.04134196 H 33.16252724 41.56302318 36.08421948 H 32.44257902 42.76732412 34.97104665 H 32.11548970 41.02228719 34.72495540 F 38.79559945 41.50612005 34.66138787 O 33.99852259 41.76350818 34.17622325 F 39.12771611 41.17160486 37.32995988 N 36.33795284 41.97433563 32.75721257 O 37.35639689 37.39058627 33.63436473 C 35.97126053 40.73880988 33.39112878 C 34.77266137 40.64181768 34.13493197 C 35.30586210 38.31828817 34.61516314 H 35.02969247 37.39009902 35.11011132 C 36.69177549 43.08558412 33.50445039 C 38.10479471 41.90606554 36.86857434 C 36.24971867 42.04101095 31.32899479 C 37.91429812 42.08235675 35.49927209 C 36.79216528 39.62925326 33.23921997 H 37.70682608 39.71120391 32.65503856 C 35.18123086 41.40857520 30.68329006 H 34.41932583 40.90096497 31.27285533 C 34.46628451 39.42955637 34.75345489 C 36.16982464 43.29104664 37.28423022 C 36.85651498 42.83803084 34.99154567 C 36.00777044 43.46091354 35.91012903 C 37.23241471 42.69443225 30.57639660 H 38.06176889 43.18736937 31.07646128 C 36.46927136 38.40968453 33.84609648 C 35.09702278 41.42959314 29.29273191 H 34.26080171 40.93469739 28.79921740 C 36.07109499 42.08442327 28.53775036 H 36.00302426 42.10248553 27.45047847 C 37.08321255 36.14031752 34.25666423 H 36.13174636 35.71059013 33.90347318 H 37.90605542 35.47869052 33.96924128 H 37.05735684 36.23148029 35.35465013 C 37.13470819 42.71434091 29.18647715 H 37.90375125 43.22425987 28.60657962 F 37.39045872 42.35000243 39.08287289 C 37.22148923 42.50878833 37.76438292 F 34.99282580 44.23027503 35.48902133 O 36.88846893 44.19949747 33.04492796 F 35.32412588 43.87309659 38.14867147 NAME = C12H12N2OS:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12N2OS/c1-8-3-5-10(6-4-8)11-7-16-12(14-11)13-9(2)15/h3-7H,1-2H3,(H,13,14,15) # SMILES : CC(=O)Nc1scc(n1)c1ccc(cc1)C # Smarts: Unknown # Reference code: PAJQEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.51688099 82.01821792 74.47320162 N 57.92026585 81.26909683 73.48171294 C 57.75413666 79.93029104 73.77990217 C 57.21393022 79.69905314 75.02738867 H 56.98632874 78.75244077 75.50506236 N 57.58778829 83.40061185 74.39597425 H 57.96938085 83.75406100 73.52411668 C 57.18716861 84.26885138 75.38912583 C 57.35916018 85.73894293 75.08130058 H 56.38196123 86.23166445 75.15875374 H 57.78181066 85.93629490 74.08887951 H 58.01118214 86.18450876 75.84300328 C 58.15137451 78.92061952 72.78776197 C 58.72264933 79.31519901 71.56845042 H 58.86194696 80.37759595 71.37664558 C 59.10501549 78.37005054 70.61871016 H 59.54666029 78.70674091 69.67900851 C 58.93499639 76.99930869 70.84325837 C 58.36181557 76.60744637 72.06356927 H 58.21303622 75.54578581 72.26936190 C 57.97782727 77.54402323 73.01540511 H 57.53380317 77.19566021 73.94804367 C 59.35194128 75.97619818 69.82122818 H 59.73063789 76.45245038 68.90860944 H 58.51122791 75.32631023 69.53846511 O 56.72403152 83.85278668 76.44683052 H 60.14545393 75.32201920 70.21179059 NAME = C15H14N2O4(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H14N2O4/c1-2-21-14-5-3-4-11(15(14)18)10-16-12-6-8-13(9-7-12)17(19)20/h3-10,18H,2H2,1H3/b16-10+ # SMILES : CCOc1cccc(c1O)/C=N/c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: MAPFUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.71210419 55.96251151 56.76860351 C 27.23152659 56.86526264 56.00941282 N 23.37843339 55.48621696 57.17382954 O 23.32106776 54.62772458 58.05947085 C 27.09849469 55.87390739 57.00355036 H 27.98804262 55.43240434 57.45138897 O 22.39833525 55.97606055 56.60519693 C 25.84186106 55.42478771 57.38509527 H 25.71744942 54.65597653 58.14428560 C 24.81591748 56.92935244 55.76697802 O 32.40732371 58.79029647 52.79598350 C 30.99639985 58.15497495 54.55563510 O 30.03251142 58.02594291 53.64078004 H 29.20091614 57.74211124 54.15441354 C 32.28879158 58.56765315 54.13036975 C 33.30526495 58.70933284 55.07249355 H 34.29746139 59.02277798 54.75483538 H 26.18719043 58.11906493 54.60325414 C 33.54750015 59.38996107 50.79645695 H 34.50674205 59.71208831 50.37046658 H 32.79169617 60.14978496 50.56205849 H 33.25303938 58.44924169 50.31492336 C 33.68325191 59.20924727 52.29390176 H 34.44366675 58.44608075 52.53522873 H 33.98056925 60.15328568 52.78306314 N 28.46745877 57.34038788 55.57333328 C 29.47209311 57.48572418 56.38888813 H 29.35053396 57.31880848 57.47167732 C 30.76989132 57.89876012 55.93557393 C 26.07419616 57.36831287 55.38406328 C 31.82466487 58.05788473 56.86660413 H 31.63092760 57.85919130 57.92110467 C 33.07354842 58.45521585 56.43806310 H 33.88979142 58.57700003 57.14823085 NAME = C19H16Cl2N2OS:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H16Cl2N2OS/c20-13-7-3-1-5-11(13)15-9-16-19(25-10-17(24)22-16)18(23-15)12-6-2-4-8-14(12)21/h1-8,15,18,23H,9-10H2,(H,22,24)/t15-,18+/m1/s1 # SMILES : O=C1CSC2=C(N1)C[C@@H](N[C@H]2c1ccccc1Cl)c1ccccc1Cl # Smarts: Unknown # Reference code: GEGCUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.06798467 50.68660327 56.40970009 H 39.07436035 50.21240048 56.38278103 C 40.05254423 51.97511765 55.63648174 C 41.01930138 52.30246516 54.75268436 N 38.99871732 52.85100890 55.93959302 H 38.48034870 52.69942325 56.80088057 Cl 39.38465390 47.12977732 55.60975585 C 40.90346040 50.45411489 52.47490041 H 39.98977659 50.82953516 52.93598996 C 40.83636082 49.75369994 51.27198407 H 39.86990414 49.57286883 50.80267059 C 42.00727080 49.29415274 50.67053553 H 41.97034851 48.75173482 49.72634683 H 40.29563941 50.90106177 57.46853671 H 40.27578845 45.43854717 57.66312935 C 40.63450919 47.37910934 56.80943594 S 40.98892319 53.83535440 53.89364476 C 39.18494714 54.03266485 53.80888832 H 38.75771460 53.28630868 53.12027244 H 38.97589576 55.03418041 53.42179861 C 38.53574551 53.90282618 55.17798759 O 37.63684275 54.63844891 55.56444814 N 42.34785390 50.45028254 55.59791760 H 43.10808369 49.80452879 55.37727320 C 41.11500334 49.70026515 55.86059849 C 42.19317188 51.40158515 54.48142740 H 43.10112088 52.02634616 54.48130690 C 42.12279055 50.70438769 53.11865575 C 43.23826561 49.53199174 51.27995235 H 44.16499206 49.18392905 50.82730646 C 43.28158808 50.22361712 52.48930822 Cl 44.85191750 50.46794156 53.22946841 C 41.36634061 48.57592879 56.84018899 C 42.33578651 48.70952179 57.84534965 H 42.90402838 49.63888632 57.88402286 C 42.57593441 47.69481335 58.76888931 H 43.33806679 47.82881058 59.53587876 C 41.83951226 46.51151405 58.70773552 H 42.01918501 45.70861121 59.42210577 C 40.86348002 46.35249882 57.72630436 NAME = C15H21NO2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H21NO2S/c1-12-8-10-15(11-9-12)19(17,18)16-13(2)14-6-4-3-5-7-14/h6,8-11,13,16H,3-5,7H2,1-2H3/t13-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N[C@@H](C1=CCCCC1)C # Smarts: Unknown # Reference code: DEHGEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.93311371 17.71686938 17.40073545 C 13.84734513 18.72145473 15.48414081 H 14.01540704 17.80599231 14.91467000 O 13.48940392 18.37481254 19.77498946 S 13.56713893 19.76991297 19.39424797 C 13.58115387 19.82740332 17.60605649 C 13.68032941 19.93624948 14.80381302 C 13.77900731 19.99900738 13.30394344 H 14.83006660 20.08431931 12.98653204 H 13.24363297 20.86672083 12.89939241 H 13.37189065 19.09418709 12.83480742 C 13.39009257 21.04645876 16.95179348 H 13.18043012 21.94598016 17.52975460 C 13.44295623 21.09301385 15.56065368 H 13.28868487 22.04543071 15.05139123 O 12.60858807 20.75579637 19.85118020 C 17.55341843 18.59388227 16.17369011 H 18.58099437 18.18913468 16.13448182 H 16.94163917 17.88597871 15.59058714 C 17.07237671 18.59799223 17.59559212 H 16.86679958 17.62420629 18.05054731 H 16.04081692 18.52942762 19.90904268 C 17.50246492 19.98500856 15.53234289 H 18.10021342 20.00104830 14.60966910 H 16.46414487 20.21069722 15.24371282 C 16.84977574 19.70317044 18.32258237 C 17.98834083 21.05548788 16.51178566 H 17.99217463 22.04570842 16.03387140 H 19.02994397 20.84158473 16.80249802 C 17.10850493 21.08297371 17.76631331 H 16.14337692 21.56450213 17.52727729 H 17.57566768 21.71902207 18.53560449 N 15.03296866 20.32574521 19.93623263 C 16.29540586 19.58351278 19.73192538 C 17.28586639 20.02805262 20.81437819 H 17.52409712 21.09843894 20.73648745 H 18.22407532 19.46831797 20.71348010 H 16.86535803 19.84571164 21.81073379 H 15.08870567 21.34195920 19.88664794 NAME = C10H6F2N4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H6F2N4/c1-5-3-2-4-16-9(5)15-8-10(16)14-7(12)6(11)13-8/h2-4H,1H3 # SMILES : Fc1nc2c(nc1F)nc1n2cccc1C # Smarts: Unknown # Reference code: MAGXID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 7.63956004 29.99671126 24.24244823 N 9.63590560 31.36455333 21.57532714 N 9.90655148 29.98862433 24.07240067 N 12.28699338 30.17317276 23.54107766 N 12.07173848 31.27765526 21.53617728 C 8.62347170 31.00453887 22.31705515 C 8.74602191 30.32115919 23.55816306 C 12.93003159 30.75714313 22.41974647 C 10.84637905 31.03812523 22.07426125 C 10.93699055 30.35545143 23.31682074 C 15.01318303 30.12008373 23.41914896 C 14.35037464 30.72261570 22.36858989 C 15.04191792 31.33504689 21.19081059 H 16.10255904 30.08154144 23.40235994 H 14.71770485 30.85701803 20.25599278 H 14.78306755 32.39875536 21.09597457 H 16.12993626 31.24021026 21.28006048 C 12.95952739 29.57828396 24.57645352 C 14.32388612 29.54741264 24.52330046 H 12.34875698 29.16815937 25.37668238 H 14.87549290 29.07993093 25.33537731 NAME = C5H9N3O4:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/t2-/m0/s1 # SMILES : NC(=O)C[C@@H](C(=O)O)NC(=O)N # Smarts: Unknown # Reference code: GEMZED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.41581618 38.57880905 42.12394075 H 44.77968649 37.91798463 42.95186740 N 42.20197620 40.84085312 42.45466094 N 44.30504597 39.85327066 42.32380642 C 42.94296384 39.67624761 42.31268824 H 42.60872045 41.63763825 42.93122827 H 41.22184277 40.67497974 42.64754270 H 44.73254128 40.72472278 42.62639465 N 45.49768571 39.07071400 38.66800473 C 45.98399561 39.11339267 39.94145077 H 45.86141533 39.72979678 37.99016833 H 44.68815207 38.51656481 38.42449484 O 47.43284123 38.16786758 42.93467546 C 46.50668498 39.15548981 42.96005302 C 45.19654610 38.71546391 42.31174017 C 45.37202793 38.10837768 40.90877551 H 46.04390982 37.23962418 40.96621965 H 48.23049383 38.53520169 43.36104501 O 46.87672342 39.88384080 40.28278386 O 46.67922576 40.22473496 43.50690919 NAME = C15H15F2N3O2S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H15F2N3O2S/c1-19-8-9-20(2)15-12(19)13(11(16)14(17)18-15)23(21,22)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 # SMILES : CN1CCN(c2c1c(c(c(n2)F)F)S(=O)(=O)c1ccccc1)C # Smarts: Unknown # Reference code: MAYWIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.38784443 36.71923202 26.81548004 C 38.04775242 36.32817470 26.74845369 C 37.24202778 36.38068685 27.88812989 C 37.77652989 36.80489013 29.10452773 H 40.96563385 37.48878160 28.08118339 H 40.01157755 36.69116855 25.92234161 H 37.62825247 35.98973159 25.80120419 H 36.19424048 36.08632927 27.83168089 S 39.78180868 37.82080292 30.69849239 O 38.77903160 37.65454083 31.73924189 F 42.57748975 38.53471834 31.78068317 N 39.84591781 34.71920485 30.47293868 N 42.28785867 33.25907599 30.35714097 C 40.01084794 33.59695335 29.55675101 C 41.02834764 32.58841831 30.08798355 C 42.41165866 37.24934708 31.43183485 C 41.17827867 36.71517023 31.03053188 C 41.07169727 35.33117655 30.78425997 C 42.28206287 34.57104054 30.77443969 C 39.11683670 37.18262247 29.15798923 C 38.90466821 34.48194467 31.56958463 H 39.03714143 33.11451456 29.40727134 H 40.34212581 33.98755953 28.58258555 H 40.63595410 32.09163161 30.99758867 H 41.20843937 31.79698907 29.34432441 H 37.17428782 36.84137746 30.01078095 H 38.86406290 35.35919833 32.22040025 H 39.17628897 33.59920998 32.17943358 H 37.90120716 34.32434982 31.15022083 O 40.32200064 39.13545350 30.41328742 F 44.68654621 36.85274626 31.90174381 N 43.45108970 35.11399679 31.14732737 C 43.49734126 36.37906316 31.47969244 C 43.45695224 32.42459217 30.56042740 H 44.35792002 33.04260746 30.52647670 H 43.42984218 31.90513869 31.53501221 H 43.50049766 31.66970672 29.76426120 NAME = C22H19NO2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H19NO2/c24-21-19-13-7-8-14-20(19)22(25,18-11-5-2-6-12-18)23(21)16-15-17-9-3-1-4-10-17/h1-14,25H,15-16H2/t22-/m1/s1 # SMILES : O=C1c2ccccc2[C@](N1CCc1ccccc1)(O)c1ccccc1 # Smarts: Unknown # Reference code: GEVBEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.20477670 29.40724075 39.15414775 C 35.60916723 32.89497940 41.97790860 C 35.50568878 32.68852084 43.48476439 C 34.57358520 31.94842430 44.20063146 H 33.78452562 31.39350410 43.69306906 C 34.68630587 31.93227667 45.59540572 H 33.97079495 31.35955659 46.18540036 C 34.80039123 31.03926518 40.42839646 H 33.86297822 31.57900599 40.31588825 O 34.43792678 33.51736506 41.44266563 H 34.21665055 34.25507250 42.03460952 C 36.20325510 29.13199755 39.91982449 H 36.35627039 28.18086608 39.41019853 C 37.21508778 29.67108893 40.71839127 H 38.16108592 29.14257453 40.83477587 C 37.51212236 36.15049903 36.48469526 H 37.04782069 35.91157823 35.52757860 C 38.72624699 36.83843312 36.52107026 H 39.21431571 37.13885073 35.59396282 C 35.70885418 32.63506003 46.24667985 H 35.77461489 32.59933796 47.33390466 C 36.64241135 33.37636415 45.51764622 H 37.44522019 33.92875832 46.00542214 C 36.52008560 33.39014424 44.13223178 C 37.35079867 34.08814831 43.10995470 C 35.81237210 31.58248209 41.22427200 C 37.02043202 30.88794562 41.36695283 H 37.81555937 31.30572673 41.98511254 C 37.33809571 34.23328608 40.62935409 H 37.11501430 33.48509418 39.85652404 H 38.42945805 34.28216958 40.74820498 C 36.80962517 35.61758421 40.19656760 H 35.72015466 35.55757138 40.06994885 H 37.01584529 36.33367531 41.00456369 C 37.46032942 36.07263108 38.91604767 C 36.88721800 35.77088425 37.67315114 H 35.93633445 35.23553730 37.63917959 C 39.30910008 37.14310086 37.75269825 H 40.25531034 37.68339230 37.79044316 C 38.68102866 36.76168132 38.93858611 H 39.13992715 37.00287749 39.89920138 N 36.78360397 33.76971027 41.88734048 O 38.33831434 34.79372530 43.27632979 NAME = C23H19BrO2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H19BrO2/c24-22-12-6-17(7-13-22)14-18-15-25-23(26-16-18)21-10-8-20(9-11-21)19-4-2-1-3-5-19/h1-14,23H,15-16H2/b18-14-/t23-/m1/s1 # SMILES : Brc1ccc(cc1)/C=C/1\CO[C@@H](OC1)c1ccc(cc1)c1ccccc1 # Smarts: Unknown # Reference code: GEYSIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.09459922 27.56371051 23.78065624 H 24.34603095 28.51939993 24.28873655 H 23.65005080 27.80148422 22.80681621 H 16.48041860 22.17478740 30.82397411 H 16.57439343 24.65944531 30.66012674 O 23.08267738 26.88995560 24.54092738 C 23.59846068 26.46709408 25.79583391 C 22.49754091 25.80487425 26.57385450 C 22.06529615 26.34146140 27.78747150 C 21.04292906 25.72967382 28.50955569 C 20.42653747 24.56123860 28.03476646 C 20.87078360 24.03019784 26.81045491 C 21.89001187 24.64157583 26.08900887 C 19.34222156 23.90634720 28.80023223 C 19.27131037 22.50610955 28.89694711 C 18.25158781 21.88873375 29.61912572 C 17.27823259 22.65758967 30.25993258 C 17.33500691 24.04978479 30.17195897 C 18.35565588 24.66688223 29.45079331 H 23.98517089 27.35865824 26.34005975 H 22.53965018 27.24308248 28.17845334 H 20.73658871 26.14774197 29.46850109 H 20.38946381 23.13845837 26.40840159 H 22.21686596 24.22353693 25.13785143 H 20.04083255 21.89720244 28.42183516 H 18.37568443 25.75372018 29.36651960 Br 31.06169962 23.49670652 20.89438532 C 29.48904086 24.45535692 21.38099686 C 28.40372356 24.48526869 20.50523265 C 27.26140932 25.19185581 20.86870585 C 27.16728822 25.86034742 22.10394738 C 28.29237445 25.83147346 22.94850815 C 29.44592902 25.13255036 22.59822577 C 25.92742180 26.57019330 22.43327784 C 25.34037203 26.73068201 23.63465915 H 28.45256919 23.96450752 19.55080390 H 26.41215689 25.21468723 20.18450315 H 28.28811390 26.39594490 23.87997972 H 30.30930056 25.12682910 23.26088689 H 25.40661974 27.00362352 21.57213703 O 24.65929289 25.53816721 25.62771370 C 25.77868799 26.11767994 24.93802665 H 26.49452095 25.30114479 24.79566533 H 26.25017641 26.88364601 25.58910406 NAME = C14H24O2S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C14H24O2S/c1-10(9-17(16)14(3,4)5)11(2)12-6-7-13(15)8-12/h9,11-12H,6-8H2,1-5H3/b10-9+/t11-,12-,17-/m1/s1 # SMILES : O=C1CC[C@H](C1)[C@@H](/C(=C/[S@@](=O)C(C)(C)C)/C)C # Smarts: Unknown # Reference code: GICCOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 50.42719235 41.26084579 42.70598526 C 49.96436673 41.46123647 44.42152226 C 49.40855753 40.51591876 45.19902211 C 49.24633284 39.08694995 44.76158586 C 48.93586424 40.89781369 46.59331401 C 47.41000212 40.74688185 46.72959898 C 49.69920155 40.12934139 47.69229181 C 51.22772639 40.26651731 47.61671870 C 51.73612629 40.05001057 49.04184690 C 50.53263771 40.07634554 49.98517709 C 49.36790371 40.59163181 49.13376729 H 50.05129191 42.50050996 44.75022641 H 49.99458688 38.43870549 45.24343550 H 48.25944067 38.69194123 45.03787668 H 49.37457338 38.98205111 43.67789288 H 49.17845639 41.96613980 46.72661776 H 47.05328912 41.20437892 47.66111540 H 46.89589642 41.24182834 45.89591955 H 47.10160334 39.69211976 46.74101472 H 49.44033372 39.05835675 47.61510086 H 51.73169362 39.58703232 46.91868344 H 51.51362344 41.29090917 47.31751994 H 50.75327647 40.65996601 50.88725785 H 50.36138914 39.03750581 50.31450637 H 49.33548386 41.69314890 49.16350734 H 48.39233629 40.22983545 49.47930512 C 52.81519034 41.13919776 41.44940934 H 52.42196081 40.26993541 40.90352599 H 52.51388284 42.04764010 40.91270553 H 53.91320247 41.07892125 41.43651671 O 52.89302879 39.88202411 49.36570784 C 52.31872868 41.16486076 42.89844975 C 52.83230948 42.39666888 43.63743438 C 52.63911025 39.86029104 43.62418399 H 52.58522064 42.36263404 44.70660638 H 53.92728229 42.45500830 43.54987188 H 52.40908986 43.31393034 43.20511237 H 52.31130098 39.88824755 44.67066391 H 52.16968472 38.99595562 43.13300905 H 53.72626333 39.69277061 43.62078026 NAME = C20H28O:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H28O/c1-11-3-15-5-12(1)6-16(4-11)19(15)20(21-19)17-7-13-2-14(9-17)10-18(20)8-13/h11-18H,1-10H2/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20- # SMILES : C1[C@@H]2C[C@@H]3[C@@]4([C@H]1C[C@H](C2)C3)O[C@@]14[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 # Smarts: Unknown # Reference code: GICJUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.27420081 37.22989023 47.13953728 C 37.99936273 36.57894207 47.67417436 C 38.22496795 36.14963892 49.13732742 C 39.38865206 35.14622441 49.21026237 C 40.66172710 35.82271636 48.67359927 C 40.44526794 36.25080644 47.20868563 C 37.67488639 35.34235602 46.81255605 C 39.05932197 33.91141249 48.34981160 C 40.11063383 35.01561691 46.34896888 C 38.83817925 34.33852969 46.88637719 C 39.46205856 38.70310365 47.08809694 C 38.39592977 39.68785931 47.56589788 C 38.73505606 40.14592888 48.99805851 C 40.11373124 40.82803891 49.01212789 C 41.17163362 39.81889057 48.53400877 C 40.84169456 39.35972011 47.10005770 C 38.38411127 40.90439347 46.61898292 C 40.81974105 40.57759954 46.15504763 C 39.76250047 41.58712158 46.63390516 H 37.16447381 37.28810211 47.61451543 H 38.44362853 37.02948233 49.76212285 H 37.30267948 35.69669054 49.53482938 H 39.54635801 34.83868110 50.25573419 H 41.51735906 35.13120432 48.73278818 H 40.91511126 36.69789817 49.29179150 H 41.35328913 36.72616167 46.81747577 H 36.74236068 34.87770938 47.17102521 H 37.50206015 35.65311295 45.77129207 H 39.88102372 33.17964813 48.41085924 H 38.15789986 33.41077025 48.73864962 H 39.96878434 35.32223289 45.30181700 H 40.95843726 34.31216659 46.36858362 H 38.60299836 33.45419871 46.27397061 H 37.40941868 39.20828113 47.54785581 H 38.73164143 39.28425682 49.68350797 H 37.95937277 40.84176194 49.35573394 H 40.35275424 41.15696885 50.03543513 H 42.17384808 40.27604853 48.55313815 H 41.20287183 38.95249260 49.21275944 H 41.59801374 38.64631236 46.74997226 H 38.12963446 40.57647534 45.59997145 H 37.60106207 41.61134549 46.93687300 H 40.59630806 40.24543035 45.13014553 H 41.81695829 41.04568788 46.13375066 C 40.09687252 42.04416097 48.06644651 H 39.35335821 42.78024417 48.41253549 H 41.07634178 42.54886372 48.08418670 H 39.75108392 42.45816141 45.96042936 NAME = C6H7ClN2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C6H7ClN2/c1-4-2-3-9-6(7)5(4)8/h2-3H,8H2,1H3 # SMILES : Cc1ccnc(c1N)Cl # Smarts: Unknown # Reference code: JEVVEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.86611327 29.72010572 30.75676765 N 25.06116972 29.54264134 26.47159260 C 25.21315036 28.71570143 27.47998094 Cl 26.05555564 27.20323146 27.14661599 C 24.76521040 28.93547881 28.80176100 N 24.91394930 27.98214323 29.78897820 H 25.58335242 27.24662383 29.58626646 H 24.92016754 28.30564716 30.74863335 C 24.10217312 30.16061240 29.03984146 C 23.94488583 31.03985243 27.96670573 H 23.43702723 31.99284586 28.11872849 C 24.42967689 30.70274914 26.70621445 H 24.31636710 31.37388146 25.85386786 C 23.58332722 30.48089322 30.41152700 H 24.39505410 30.52254633 31.15651976 NAME = C15H15N3OS:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H15N3OS/c1-10-5-3-7-12(9-10)14(19)18-15(20)17-13-8-4-6-11(2)16-13/h3-9H,1-2H3,(H2,16,17,18,19,20) # SMILES : Cc1cccc(n1)NC(=S)NC(=O)c1cccc(c1)C # Smarts: Unknown # Reference code: MELTUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.10938532 37.52326573 42.61895589 N 42.90720326 39.81978285 42.33379675 C 42.65219696 37.84801945 45.40548497 H 42.35612734 36.90885764 44.93713136 C 42.63864878 37.98573164 46.79458279 C 43.05400527 39.20993192 47.34337920 H 43.06093373 39.33702958 48.42742439 C 43.46764979 40.25840591 46.52415732 C 43.46256562 40.11217609 45.13713033 C 43.04716913 38.90097689 44.56940478 C 43.03768139 38.64335392 43.08925333 C 42.95743255 39.97400822 40.97082014 C 42.18232541 36.85874251 47.68286351 H 41.20346679 37.08198453 48.13279034 H 42.88635814 36.69021059 48.50918629 H 42.08459769 35.92189206 47.12186093 H 42.63882543 40.69256078 42.83231685 N 42.60021675 41.25607921 40.54406379 H 42.65753839 41.32204356 39.53134248 N 42.13653562 42.37604228 42.56281080 H 43.80568872 41.19452796 46.96937313 H 43.81045520 40.93161201 44.50925109 C 42.18939996 42.39729952 41.22256483 C 41.73148784 43.47445381 43.23061511 C 41.36508267 44.64234384 42.56163658 H 41.03693454 45.51584766 43.12185683 C 41.42803576 44.66556755 41.16396887 H 41.14808923 45.56557634 40.61666044 C 41.84233643 43.54021372 40.47326374 H 41.89508013 43.52717134 39.38524914 C 41.71541214 43.37092236 44.72843022 H 41.26656789 42.42179975 45.04634693 H 41.16471312 44.20160233 45.18354947 H 42.74202376 43.38629925 45.12363895 NAME = C14H15N5O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H15N5O/c1-19(2)12-5-3-11(4-6-12)9-17-18-14(20)13-10-15-7-8-16-13/h3-10H,1-2H3,(H,18,20)/b17-9+ # SMILES : CN(c1ccc(cc1)/C=N/NC(=O)c1nccnc1)C # Smarts: Unknown # Reference code: MELVUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.54901222 17.31719178 26.05519305 H 14.73251332 16.75075934 26.49676282 C 16.85286330 16.75652081 25.98790753 C 16.07613755 14.73899231 27.14786875 H 15.77405855 15.21844250 28.09589484 H 16.45424906 13.73830981 27.37820056 H 15.17803267 14.61945059 26.52406046 H 14.08244725 27.98088340 21.79012601 O 12.53412982 22.80149934 24.36683532 N 12.77390645 26.62548902 22.66660841 N 15.00563377 24.93090107 22.89483691 N 14.79899435 22.49750653 23.98807219 H 15.61941387 22.97703796 23.59723534 N 14.88520143 21.25097948 24.50503060 C 15.09950506 26.14732363 22.35046894 H 16.08414104 26.45922892 21.99515949 C 13.98986015 26.98882700 22.23761047 C 12.67985508 25.40752088 23.21163533 H 11.70544457 25.07702779 23.57219189 C 13.78969307 24.55790646 23.32826065 C 13.61756896 23.19622535 23.95310258 C 16.05725435 20.70224634 24.47753274 H 16.92532026 21.23798485 24.05134735 C 16.30326091 19.37318658 24.99349335 C 15.28670568 18.58382358 25.56866664 H 14.27827176 18.99162514 25.62947842 C 17.87594740 17.55655448 25.42291787 H 18.89609212 17.18564569 25.36227071 C 18.46975634 14.98545275 26.49051438 H 18.93222006 15.00586351 25.49227622 H 18.45897562 13.94505305 26.82924880 H 19.11297036 15.56378429 27.17781183 C 17.59694901 18.82583167 24.93876448 H 18.40829246 19.41559047 24.50753536 NAME = C14H10Cl2N2OS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H10Cl2N2OS/c15-9-4-3-5-10(8-9)17-14(20)18-13(19)11-6-1-2-7-12(11)16/h1-8H,(H2,17,18,19,20) # SMILES : S=C(NC(=O)c1ccccc1Cl)Nc1cccc(c1)Cl # Smarts: Unknown # Reference code: MEMXOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.44911768 19.76345036 28.10085290 O 12.42391633 20.44103115 27.93534020 C 13.79540616 19.25141694 29.47004927 C 14.50341875 18.08092526 29.80423383 C 14.73320838 17.73558902 31.13756497 H 15.27291697 16.81685830 31.35895653 C 14.26776135 18.55463458 32.16213717 H 14.45785913 18.27663521 33.19834848 C 13.55579201 19.71581240 31.85695787 S 15.53370709 19.31992208 24.76049651 Cl 13.69446401 21.53053098 20.33561621 C 14.28652860 19.85801089 25.72213969 N 13.19751976 20.59755620 25.41117540 H 12.59341065 20.76641596 26.23675063 C 12.74611312 21.15239884 24.20569035 C 13.41845073 21.05215241 22.97934977 H 14.35797779 20.51191689 22.91224495 C 12.85478430 21.65728592 21.85761367 C 11.65002715 22.35571108 21.91176227 H 11.23929587 22.81487121 21.01532792 C 10.99347013 22.44578502 23.14094431 H 10.04990340 22.98624959 23.20828576 C 11.52810147 21.85451805 24.27805623 H 11.00819448 21.92923755 25.23364212 N 14.34160513 19.50561418 27.09063614 H 15.14928296 18.91995376 27.29453966 H 13.18268594 20.36003656 32.65174892 C 13.31976731 20.04573804 30.52911698 H 12.75202363 20.93670880 30.26613866 NAME = C14H13N3OS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H13N3OS/c1-10-7-8-15-12(9-10)16-14(19)17-13(18)11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,17,18,19) # SMILES : S=C(NC(=O)c1ccccc1)Nc1nccc(c1)C # Smarts: Unknown # Reference code: MENQOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.01939851 36.49696348 42.50908768 C 45.19682151 35.36460256 41.12205275 H 44.34994228 34.75652209 40.80572670 C 46.46383399 35.13908388 40.58109035 H 46.60482823 34.36061939 39.83153671 C 47.55088505 35.90594210 41.00795211 H 48.54170443 35.72908477 40.59035831 C 46.09884541 37.14126227 42.50402080 C 47.37186319 36.89604871 41.96948274 H 48.20809672 37.49666355 42.32418512 S 42.62944171 40.09166057 44.52806611 O 46.96704666 38.60746369 44.17930544 N 46.42259878 41.33670988 46.97057676 N 45.22056824 40.20701097 45.41553896 H 46.16345944 39.81259390 45.24087055 N 44.72094003 38.74665258 43.70279819 H 43.97762560 38.43036947 43.08742565 C 45.19843302 41.15560637 46.44895411 C 44.25389246 39.71862490 44.60739634 C 45.98815177 38.21737441 43.53566652 C 46.53758267 42.21775873 47.96786090 H 47.54447268 42.34589685 48.37231724 C 45.46948181 42.94549408 48.48633932 H 45.63111998 43.65071715 49.30196702 C 44.19306958 42.75370909 47.94115655 C 44.05794937 41.83671348 46.89690660 H 43.09491474 41.64568909 46.42992837 C 43.00115402 43.50624140 48.46365446 H 42.81068030 43.25308562 49.51651262 H 42.09686958 43.27590532 47.88900948 H 43.17066193 44.59119587 48.41980774 NAME = C23H22N2O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H22N2O2/c1-27-23(26)19-14-25-12-11-17-16-9-5-6-10-20(16)24-22(17)21(25)13-18(19)15-7-3-2-4-8-15/h2-10,14,18,21,24H,11-13H2,1H3/t18-,21-/m0/s1 # SMILES : COC(=O)C1=CN2CCc3c([C@@H]2C[C@H]1c1ccccc1)[nH]c1c3cccc1 # Smarts: Unknown # Reference code: GILDIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.27897501 10.33291809 14.12439764 C 5.96169789 10.42015657 13.67070331 H 5.20012934 10.95956872 14.23457017 C 5.65358056 9.78955836 12.46800136 C 6.63397500 9.08991068 11.73743328 H 6.35548514 8.60876663 10.80016175 C 7.94565500 9.00520961 12.19147987 H 8.69692957 8.46293433 11.61644108 C 8.28845291 9.63155223 13.40091267 C 9.50045740 9.74728627 14.16025726 C 10.86158902 9.17333443 13.93528943 H 11.44582228 9.78046252 13.22407615 H 10.79625720 8.16055261 13.50884848 C 11.58559978 9.10434813 15.28469970 H 11.14153940 8.29465059 15.89212394 H 12.65089368 8.87744113 15.15767633 C 10.16132394 10.88306063 16.35946258 H 9.84014742 10.42931175 17.32117117 C 9.20641922 10.49224946 15.27826063 C 12.58647017 10.96072657 16.54273349 C 12.57907280 12.08036206 17.32659108 C 10.24813657 12.40545227 16.55434676 H 9.25786881 12.79216087 16.83070085 H 10.52732970 12.86266868 15.59391537 C 11.04388757 11.37362115 19.76108206 H 11.75322984 10.65837554 19.34386495 N 7.86958046 10.84493317 15.26383164 H 7.39689656 11.38969841 15.97215993 N 11.49140479 10.36747466 16.01027116 H 10.73739329 10.23708265 21.56705910 C 11.28327536 12.78688638 17.63790826 H 11.45005981 13.87146487 17.55768167 C 10.73172337 12.52900746 19.03570084 C 10.47793351 11.14198285 21.01684841 C 9.84791620 13.45513800 19.60826152 H 9.60959329 14.37245415 19.06517269 C 9.59318844 12.06680468 21.57121338 H 9.15609022 11.88953023 22.55378748 C 9.28217268 13.22966513 20.86208581 H 8.60364686 13.96707301 21.29200452 H 13.54298223 10.49196808 16.30872593 O 14.96181984 12.03299124 17.62367836 C 13.87013969 12.55548564 17.81362161 C 14.94904909 14.22704569 19.09589224 H 15.42713852 13.49210204 19.75646173 H 14.66147556 15.11838220 19.66183678 H 15.65462981 14.49102859 18.29723978 O 13.72773912 13.70681204 18.55159636 NAME = C16H21N3OS2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H21N3OS2/c1-11(2)19(12(3)4)16(21)22-10-18-9-17-14-8-6-5-7-13(14)15(18)20/h5-9,11-12H,10H2,1-4H3 # SMILES : CC(N(C(=S)SCn1cnc2c(c1=O)cccc2)C(C)C)C # Smarts: Unknown # Reference code: GINLIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.20193218 34.42837733 30.80014926 C 19.44428826 33.43554536 29.97312439 H 18.42875020 33.24636648 29.60007052 H 19.97991861 32.47730435 29.96405867 H 19.94959695 34.11484935 29.27563655 C 18.80175772 33.08949202 32.42884255 H 18.86756817 33.52656728 33.43285472 H 19.32009587 32.12179328 32.44258755 H 17.74442831 32.89329277 32.20400664 H 16.21113324 36.10553436 29.38812977 H 17.91984747 35.90675865 28.94342205 S 19.05952278 38.02427544 31.90908857 N 18.89022287 35.38190762 31.43998445 C 19.61115142 36.44953806 31.85342848 C 17.45503866 35.47158199 31.02880282 C 17.24326524 36.25930260 29.73195440 H 17.40646838 37.33176630 29.87574103 C 16.52263558 35.89409790 32.16875444 H 16.70614878 35.29306264 33.06831514 H 15.48314870 35.72731507 31.85467409 H 16.64221842 36.95081359 32.42645099 H 20.51406565 34.10514099 31.67294480 C 25.21453048 39.44337302 28.49135938 H 24.73634570 40.10428145 27.76954046 C 26.54465253 39.07337269 28.37227989 H 27.13659265 39.44838678 27.53709535 C 27.13878651 38.21853344 29.31826421 H 28.18586818 37.93606448 29.21360312 S 21.28197881 35.99984212 32.41817324 N 22.91888171 38.06765582 31.64265415 O 24.64526589 36.81943869 32.50637676 C 22.04927842 37.62065753 32.71726533 H 21.22644219 38.33676702 32.86153198 H 22.65201977 37.49415455 33.62106661 C 24.43882886 38.96637559 29.56642707 C 25.04285002 38.10413237 30.51605645 N 23.11267028 39.35785162 29.65489106 C 24.25227559 37.58886355 31.63376064 C 22.43381067 38.90282493 30.65778724 H 21.37971320 39.16767663 30.77240917 C 26.39174860 37.73655222 30.38162176 H 26.82323486 37.07145076 31.12879034 NAME = C24H16S6:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C24H16S6/c1-9-21-10-2-17(1)25-18-3-11-23(12-4-18)29-30-24-15-7-20(8-16-24)26-19-5-13-22(14-6-19)28-27-21/h1-16H # SMILES : S1Sc2ccc(cc2)Sc2ccc(cc2)SSc2ccc(Sc3ccc1cc3)cc2 # Smarts: Unknown # Reference code: GINPAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.17733972 48.53689988 47.25238877 C 52.22030401 49.84202520 46.73202831 H 51.75391118 50.05909895 45.77047083 C 51.66647309 45.82362701 47.19170924 C 53.13551279 43.93748113 47.58598324 H 54.01276924 43.34965120 47.31654903 C 52.77684779 45.04924738 46.83046897 H 53.37176026 45.33699351 45.96415569 S 52.84601944 42.27688209 49.83844202 S 57.77649689 46.61802347 52.91053785 S 54.88483043 42.01707732 49.60298281 C 52.79245734 48.27122531 48.48515504 H 52.77161871 47.26895612 48.90831393 C 53.41288494 49.29463153 49.19216484 H 53.86407359 49.07608840 50.15808566 C 50.88601823 45.43796882 48.28883576 H 50.01594883 46.03234963 48.56562668 C 51.25870292 44.34148234 49.06314130 H 50.68081242 44.08136762 49.95050006 C 52.40242908 43.60068406 48.73037940 C 57.41333554 48.11441127 52.02124167 C 58.19374140 48.50038148 50.92419207 H 59.06390040 47.90618194 50.64729331 C 57.82091674 49.59697587 50.15010159 H 58.39877855 49.85736248 49.26280381 C 56.30284818 48.88856804 52.38262084 H 55.70800468 48.60058259 53.24890165 C 56.90261308 45.40108483 51.96055366 C 56.28767211 45.66660020 50.72766165 H 56.30868818 46.66878416 50.30430496 C 55.66707279 44.64317583 50.02081000 H 55.21597560 44.86168885 49.05483936 C 55.61943558 43.34161831 50.53924920 C 56.21648096 43.08011007 51.78119437 H 56.17582920 42.07385656 52.19723576 C 56.85934421 44.09607600 52.48116204 H 57.32565577 43.87892593 53.44274147 C 52.86300515 50.85798181 47.43214614 H 52.90344095 51.86431266 47.01627191 S 54.19445034 51.92083806 49.61054850 S 56.23333227 51.66151355 49.37519124 C 53.46016948 50.59632094 48.67400388 C 56.67709329 50.33755936 50.48300054 C 55.94403456 50.00042731 51.62731962 H 55.06669652 50.58808484 51.89686478 NAME = C20H24O4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H24O4/c1-10(2)13-6-5-12-8-16(24-19(12)22)20(4)9-14(20)15-7-11(3)18(23-15)17(13)21/h7-8,13-14,16-17,21H,1,5-6,9H2,2-4H3/t13-,14-,16+,17+,20+/m1/s1 # SMILES : CC(=C)[C@H]1CCC2=C[C@H](OC2=O)[C@@]2([C@@H](c3oc([C@H]1O)c(C)c3)C2)C # Smarts: Unknown # Reference code: GIQKIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.89302667 24.58246405 26.82169904 C 14.33020579 24.17336862 25.63569939 C 14.95534845 22.91457254 25.31272690 C 15.85784436 22.64531356 26.30262703 C 17.02255944 21.78687907 26.56289593 C 18.37926684 22.45631605 26.28868038 C 18.00589049 21.16002754 25.60842314 C 19.28242918 22.59371508 27.53545209 C 18.50738443 23.34143958 28.58118538 C 13.30653091 24.88568189 24.81117844 C 18.39207795 23.67756511 25.38901988 H 13.06021581 25.86910126 25.23029420 H 13.66159214 25.04100136 23.78252962 H 12.37246153 24.30879893 24.74660383 H 18.21743681 24.60657086 25.94867724 H 19.36257636 23.76633392 24.88673559 H 17.60777339 23.60670648 24.62738788 H 14.77795439 22.31227161 24.42783361 H 16.97391997 21.26964013 27.52486343 H 18.45313322 20.22350332 25.94149082 H 17.83147751 21.21371131 24.53447765 H 13.27706442 25.26097581 28.61621848 C 18.96957839 24.59321666 28.69936480 C 18.36924938 25.75991949 29.42853482 H 18.66757086 25.71320410 30.48821187 H 16.40622697 24.82536332 29.54221711 H 17.60995888 22.93638718 29.03817714 C 16.30653449 26.33832421 27.97549730 C 14.86191468 25.84480427 27.61924391 C 16.42487170 27.84803863 27.86411993 C 17.31952478 28.38904265 27.02534394 H 15.69979457 29.76650496 28.53335065 H 16.95772497 25.91903664 27.19517572 H 14.40158714 26.61057190 26.96903908 H 17.43891666 29.46935158 26.93435659 H 17.97111038 27.76745110 26.40972299 O 14.09418431 25.73368594 28.83860609 C 16.82902577 25.81730114 29.34208735 C 15.53045258 28.70033856 28.72393747 H 15.70199927 28.51345012 29.79426494 H 14.46756992 28.47867758 28.54764700 H 18.81994588 26.68487546 29.03867501 H 16.44802856 26.46008303 30.14623734 O 20.41300157 23.44468214 27.26316799 O 20.97763884 25.59780452 27.72961569 C 20.21388243 24.67517057 27.88468782 H 19.66487696 21.61537757 27.86744882 NAME = C17H18N2O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H18N2O/c1-12-8-9-16(14(3)10-12)17(20)19-18-11-15-7-5-4-6-13(15)2/h4-11H,1-3H3,(H,19,20)/b18-11+ # SMILES : Cc1ccc(c(c1)C)C(=O)N/N=C/c1ccccc1C # Smarts: Unknown # Reference code: MEWQAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.85102439 48.02549193 44.51836101 C 49.25457244 49.25428575 42.65015760 H 48.98388502 48.26099440 43.02792955 H 49.25888663 49.21046218 41.55189627 C 50.58765578 49.70382732 43.18495937 C 51.16737284 50.90069368 42.74106822 H 50.64054156 51.49272055 41.98894934 H 48.45603450 49.95273594 42.94034699 H 55.11979964 49.15298607 44.37554574 C 57.39125027 49.27326931 45.31051746 H 57.10271258 48.31778887 44.84179765 C 59.25721249 46.96552424 45.20038707 H 60.09479887 46.26157806 45.27113964 H 58.39515662 46.50117458 45.70156096 H 59.00057917 47.06391157 44.13529408 H 53.02333003 48.81011709 45.38714189 C 58.73403884 49.38548393 45.86968046 C 60.90797321 48.44989973 46.37077516 H 61.60351544 47.60983002 46.33645715 C 59.63076694 48.28889756 45.82039376 O 54.59150123 52.20663237 45.13406151 N 55.33883557 50.05291520 44.81320802 N 56.55431564 50.25609519 45.35590383 C 52.51126750 49.39450296 44.62102648 C 52.39168167 51.37673877 43.21692094 C 53.08000609 50.59428553 44.17304280 C 54.38112693 51.06628260 44.75194696 C 52.93696531 52.67952848 42.69647643 H 53.98507416 52.58893365 42.38121778 H 52.34676422 53.02711019 41.84000152 H 52.91813522 53.45310928 43.47499470 C 59.14740010 50.59392961 46.46413966 H 58.44079782 51.42251410 46.48932231 C 60.41936549 50.72752591 47.00283100 H 60.72098997 51.67050741 47.45834146 C 61.30779350 49.64931428 46.95704514 H 62.30951426 49.74216208 47.37654736 NAME = C3H4OS:GW5000.v0 # Number of atoms: 9 # Common name: Unknown # InChI=1S/C3H4OS/c4-3-1-2-5-3/h1-2H2 # SMILES : C1CSC1=O # Smarts: Unknown # Reference code: AHOMAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.02815625 19.98764342 20.98431596 S 10.59841134 19.67368179 22.86154627 O 10.59567289 16.96823273 23.44293594 C 10.40239130 17.87479718 22.68240072 C 9.91359022 17.95038224 21.24152828 H 10.57957960 17.40822078 20.55549939 C 9.99140136 19.48942920 21.13315578 H 10.71838981 19.86133198 20.40418511 NAME = C20H17N3O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H17N3O/c21-14-20(17-12-22-18-9-5-4-8-16(17)18)11-10-19(24)23(20)13-15-6-2-1-3-7-15/h1-9,12,22H,10-11,13H2/t20-/m0/s1 # SMILES : N#C[C@@]1(CCC(=O)N1Cc1ccccc1)c1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: GISMUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.14266441 24.70813340 22.28661514 C 38.29324571 24.27760133 23.53168760 H 37.50209293 25.02407489 23.66945366 C 37.71201205 22.91994130 23.14373826 H 38.35762913 22.08375683 23.45196445 H 36.71127290 22.72936382 23.54611676 C 37.66985276 22.94358822 21.61995488 O 37.06492577 22.17813703 20.88372237 C 40.52296610 24.18965935 22.46837140 C 39.18803913 26.19559761 22.06901825 C 40.30889614 26.99433014 22.11885768 H 41.34167035 26.71739048 22.30079690 H 40.59145327 29.08412351 21.87695607 N 39.95213293 28.30122966 21.88338671 C 38.59134359 28.37778934 21.66574278 C 37.78506324 29.48096446 21.37556170 H 38.20342900 30.48463011 21.29805971 C 36.42752025 29.24950071 21.18384615 H 35.76909679 30.08669758 20.95496250 C 35.89026472 27.95013015 21.27290661 H 34.82360748 27.80347617 21.10634157 C 36.69357638 26.85413469 21.56253864 H 36.26150741 25.85531657 21.61002492 C 38.07032748 27.05615388 21.77388071 C 38.69884086 24.27266933 19.78493892 H 38.46351065 25.32642289 19.57970334 H 37.97250733 23.64663809 19.24846056 C 40.11276733 23.96022417 19.35121580 H 39.87753277 21.82626000 19.56802180 H 38.91183005 24.26625279 24.43468942 N 41.58703825 23.76963279 22.67367708 C 40.99859311 24.99065930 19.02239215 H 40.65172707 26.02471688 19.06006791 C 42.31699743 24.70619826 18.66330268 H 42.99977371 25.51803466 18.41175829 C 42.76114900 23.38435394 18.63450830 H 43.79228969 23.15941447 18.36252729 C 41.88039806 22.34872737 18.95694332 H 42.22346061 21.31447296 18.93444325 C 40.56388439 22.63442306 19.31057751 NAME = C19H17IN4O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H17IN4O2/c1-21-19-23-17(22-15-9-7-14(20)8-10-15)16(11-25)18(24-19)26-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,21,22,23) # SMILES : O=C[C]1C(=[N]=C(N=C1Nc1ccc(cc1)I)NC)OCc1ccccc1 # Smarts: Unknown # Reference code: GIVLON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 84.66943849 85.77916791 99.23377705 C 83.83619956 91.61381465 96.72225060 H 84.35288518 86.25278216 97.15254466 H 83.85998949 85.05014362 99.26866776 H 83.83125674 90.89116507 97.56179249 I 83.29954537 97.95517820 90.29023006 O 83.10102966 92.61944542 96.77938888 N 84.10003464 93.24589178 94.40864271 C 84.85306794 92.11932457 94.45931813 C 83.98350724 94.24862042 93.44275889 C 84.69001147 94.29034540 92.22835196 C 84.49033545 95.34570318 91.33895981 C 83.59088203 96.36597515 91.64539247 C 82.88123025 96.33907200 92.84823977 C 83.07954804 95.28790077 93.73507710 H 85.38914804 93.49530577 91.99195034 H 85.04492672 95.36412516 90.40221648 H 82.17694151 97.13067989 93.09700447 H 82.52570588 95.26609978 94.67471088 H 83.51713572 93.33769929 95.26665728 O 85.44185192 89.32665395 96.70375875 N 86.35181539 89.80263581 94.64780070 N 87.22307591 90.32477793 92.59668798 C 85.53071817 90.13021220 95.63008879 C 86.38116089 90.66790123 93.59946354 C 86.27087093 88.12791360 96.70967013 C 85.98579614 87.39093646 97.98424143 C 84.94741740 86.45346132 98.04519094 C 85.43021075 86.03585705 100.37619831 C 86.46846568 86.96786895 100.32524194 C 86.74333512 87.64077647 99.13483641 H 85.21586836 85.50717012 101.30489815 H 87.06602831 87.16948303 101.21414442 H 87.55444478 88.36954647 99.09521928 H 87.73733178 89.46482829 92.73525748 H 86.02630256 87.52700564 95.82352608 H 87.32469320 88.42841086 96.63567140 H 88.14272604 90.59444780 90.75734111 N 85.68204271 91.80077433 93.45267857 C 87.40773116 91.10294910 91.38982012 H 87.77582718 92.11348327 91.61732408 H 86.46723449 91.20217344 90.82938438 NAME = C21H24O2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H24O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8-9,13,18-19,22H,5,7,10-12H2,2-3H3/t18-,19+,20+,21+/m1/s1 # SMILES : C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCc2c1ccc(c2)OC # Smarts: Unknown # Reference code: GIZDUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.74391584 42.91503659 40.27065161 C 44.01622774 42.49209259 37.72282633 H 43.65238402 41.76330867 37.02992191 O 42.85123407 39.87225534 48.17143287 C 42.41734077 41.85119484 45.16815134 H 41.62889519 42.46661511 44.73655948 C 42.17275648 41.22873246 46.37802880 H 41.21378294 41.33198316 46.88428087 C 43.18044071 40.45954332 46.98075892 C 43.88972840 42.39581379 43.19101049 C 43.65378122 41.73837489 44.49543140 H 41.85122355 42.66469110 42.72378108 C 43.84871490 39.09524089 48.82375848 H 44.16525035 38.23991119 48.20518476 H 43.38434882 38.72390347 49.74275146 C 43.03933916 43.57484875 41.10523606 H 42.33046848 44.42052817 41.07849653 H 44.15254535 46.17625054 41.32383930 H 43.67137848 45.56053547 38.54117684 C 45.43162542 42.91579688 41.27977774 H 45.09628187 42.03950125 40.69574076 H 47.40660002 42.48402091 40.41584595 C 44.42141411 40.35296837 46.35309535 H 45.22534783 39.77186813 46.80355370 C 44.66720312 40.98926989 45.12708829 C 46.04594242 40.86876521 44.52044909 H 46.44077585 39.85727833 44.69934810 H 46.72545424 41.55483919 45.05730516 C 46.07437193 41.20187739 43.03336980 H 45.58826131 40.39816049 42.45621221 H 47.11475162 41.26349724 42.68208280 C 45.34118321 42.52114688 42.74982112 H 44.73136009 39.70245630 49.08200706 O 44.56050966 45.63918122 38.92182617 C 44.47486266 44.06597559 40.90971404 C 46.80445832 43.34754386 40.72336179 H 47.38550267 43.88174154 41.48936300 C 46.48179199 44.27963431 39.52964506 H 46.91693104 43.93898959 38.58413168 H 46.83432065 45.30496809 39.69892873 C 44.93015500 44.34378382 39.42696906 C 44.70585107 45.33275414 41.75316395 H 45.76201916 45.62673033 41.80325653 C 44.43310294 43.31468014 38.50878219 H 45.82563413 43.30589774 43.36447218 H 44.35135966 45.17554949 42.77931438 NAME = C15H22N2O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H22N2O3/c18-13-10-9-11(15(20)6-2-4-8-17(13)15)14(19)16-7-3-1-5-12(10)16/h10-12,20H,1-9H2/t10-,11+,12+,15-/m1/s1 # SMILES : O=C1N2CCCC[C@H]2[C@H]2C[C@@H]1[C@]1(O)CCCCN1C2=O # Smarts: Unknown # Reference code: GOHJAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.63308508 32.04707935 34.68724384 H 31.97838865 32.94340679 32.17729162 H 31.36045981 33.76838447 35.06094589 H 30.57043995 32.47592934 34.14011221 H 32.66497793 31.20966393 33.97003298 H 32.40534318 31.60615935 35.66810684 O 33.45185155 37.38427604 30.72741099 O 30.39658540 34.00541504 30.21038558 N 31.59757639 35.93963753 30.43530567 C 31.56026964 36.19289177 28.99027534 C 30.69458160 37.42203712 28.70004558 C 31.17149042 38.63541850 29.50709634 C 31.28236413 38.30440726 31.00091420 C 32.16918741 37.06227074 31.23023479 C 30.91120676 34.86297035 30.93256160 H 34.12563576 37.03757558 31.35747700 H 31.16077621 35.28986319 28.51917205 H 32.59075652 36.35342170 28.64511625 H 30.71992379 37.64111702 27.62260446 H 29.64864567 37.18459542 28.95454838 H 32.15680884 38.95884141 29.14090371 H 30.48563202 39.48355575 29.36834093 H 30.27907994 38.11689189 31.41256959 H 31.72244472 39.14641406 31.55307845 N 33.18553941 34.37249460 33.07942422 C 32.24543284 36.64676840 32.72160483 C 33.43045517 35.69842819 32.92183940 C 31.87106532 33.72295462 32.95322958 C 30.80565014 34.71229679 32.45869390 C 30.93314684 36.03892969 33.19329783 H 32.50751426 37.55327662 33.28335034 H 29.82648678 34.24402767 32.62029818 H 30.08403587 36.69908092 32.97317808 H 30.94327181 35.89280665 34.28299067 C 34.00016160 32.74011066 34.71534265 C 34.28476896 33.46025362 33.39502987 H 34.03213731 33.47827911 35.53247708 H 34.79995670 32.01148784 34.91124255 H 34.38250130 32.73178804 32.57182359 O 34.58310556 36.16892454 32.91102257 H 35.20257314 34.05502588 33.43464748 NAME = C14H25N2O4P:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H25N2O4P/c1-9(2)11-12(13(16-15-11)20-10(3)4)21(17)18-7-14(5,6)8-19-21/h9-10H,7-8H2,1-6H3,(H,15,16) # SMILES : CC(Oc1n[nH]c(c1P1(=O)OCC(CO1)(C)C)C(C)C)C # Smarts: Unknown # Reference code: GOJYIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 32.94665701 54.85766417 34.47713390 H 32.30862613 54.22714166 34.00993149 N 33.93334676 54.32420309 35.25394957 O 34.46313588 58.32249399 37.26380001 O 35.99113400 58.35592369 35.25143340 O 33.57571349 59.32528788 35.01867437 O 35.62705687 55.33105640 36.54589316 C 35.22807030 59.40747915 37.84305565 H 34.75282341 60.36571780 37.57595380 C 33.97465232 56.61719625 35.28025600 C 32.91759010 56.20754439 34.45400477 C 31.94184975 56.99318329 33.62355808 H 31.75533853 57.92561985 34.17509894 C 32.57865882 57.38478186 32.27603112 H 32.84063403 56.49305452 31.68818882 H 31.87618293 57.98968086 31.68660485 H 33.48622524 57.97849037 32.43418140 C 30.61025811 56.25638444 33.42605328 H 30.15874003 55.96372149 34.38336123 H 29.89780523 56.90729709 32.90341543 H 30.72157489 55.35355289 32.80443075 C 34.55994152 55.39516847 35.73488740 C 35.23442430 53.51031078 38.12827011 H 34.17791602 53.42972080 37.84729749 H 35.15047456 59.27278019 38.93007247 C 36.70198951 59.38917514 37.39518470 C 36.73915032 59.43904426 35.85588480 H 37.76757331 59.32592176 35.48806082 H 36.34157890 60.39967795 35.48904218 C 37.40210908 58.12165781 37.90798012 H 38.45441445 58.10467236 37.59014577 H 37.38234231 58.08687175 39.00673645 H 36.91511121 57.21750526 37.52725182 C 37.39006860 60.64853508 37.93809239 H 36.90225479 61.56679672 37.58115486 H 37.37128394 60.66112888 39.03701215 H 38.44381433 60.68291090 37.62733099 C 36.07417491 54.00248626 36.95615985 H 35.94268594 53.33087909 36.09470842 C 37.54923378 54.15041300 37.29081734 H 37.69243952 54.83801104 38.13561154 H 37.97152211 53.17560889 37.56769885 H 38.10739046 54.53870277 36.42998104 H 35.57849350 52.51685613 38.44713409 H 35.32454654 54.19770737 38.98043725 NAME = C17H23N3O2S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C17H23N3O2S/c1-11-6-8-15(9-7-11)12(2)10-17(5)20(14(4)22)19-16(23-17)18-13(3)21/h6-9,12H,10H2,1-5H3,(H,18,19,21)/t12-,17-/m1/s1 # SMILES : CC(=O)NC1=NN([C@@](S1)(C)C[C@H](c1ccc(cc1)C)C)C(=O)C # Smarts: Unknown # Reference code: GOLGEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.67709854 43.87571277 31.29495685 H 35.35775266 43.32529373 31.54142839 H 34.35731094 43.81628609 32.93716858 C 33.63915859 47.35826566 30.84026308 C 31.94515291 49.00647918 31.51902215 C 31.11430784 50.15896946 31.00003465 H 31.35272008 51.05550777 31.58587731 H 31.26994739 50.37482523 29.93630410 H 30.05456460 49.93104457 31.16841118 C 36.89054973 48.88235851 30.82246899 H 36.09918481 49.35731664 31.40563127 C 35.08832913 45.46788806 31.73612863 H 36.85618632 50.40269583 29.29613739 C 36.41824086 45.66329676 32.49410242 H 37.14943275 44.98184755 32.03603507 C 36.99421143 47.08757783 32.60203024 C 36.01618023 45.26340958 29.38852118 C 36.00883710 45.84335490 27.99378216 H 36.24053311 46.91494994 28.01837099 H 36.76199511 45.30672883 27.41057098 H 35.02285768 45.73429336 27.52377952 N 32.78088765 48.41918604 30.59025116 N 34.36082760 46.90155734 29.87429370 N 35.16414613 45.86906147 30.29537932 O 31.89076194 48.61387980 32.67900553 O 36.73374487 44.32047467 29.72239542 S 33.77316206 46.62195441 32.42037258 H 32.80548094 48.76649874 29.63650031 H 36.18962819 47.73619637 32.98364643 H 36.24829490 45.28925985 33.51650436 H 37.76894610 46.78310374 34.62459335 C 38.89224630 47.69160531 29.32412133 H 39.67636009 47.20605950 28.74017313 C 38.46778739 47.10564992 30.51259031 H 38.92231360 46.16605078 30.82817417 C 37.45229117 47.68894537 31.28511228 C 37.31670399 49.47097628 29.63043062 C 38.32409293 48.88639355 28.85661630 C 38.77193755 49.49807197 27.55544582 H 38.33633711 50.49432276 27.40907117 H 39.86556645 49.59768190 27.51246608 H 38.47289392 48.87470291 26.69902364 C 38.13160332 47.10768377 33.63911196 H 38.95487927 46.44003480 33.34792489 H 38.54419163 48.11959690 33.74101810 NAME = C12H15NO4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H15NO4/c1-7-6-9(14)10(13(15)16)8-4-5-12(2,3)17-11(7)8/h6,14H,4-5H2,1-3H3 # SMILES : Cc1cc(O)c(c2c1OC(C)(C)CC2)N(=O)=O # Smarts: Unknown # Reference code: MILXIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.03148936 7.49860653 13.11424345 H 10.05445909 7.89031450 12.18472239 O 10.35006230 11.28454369 11.65818321 O 10.07950047 9.16120949 11.26245511 N 10.09991091 10.14779562 12.06142044 C 9.44744789 13.02769325 16.37398653 C 8.79832333 13.27441309 15.01126108 H 7.72711009 13.03707901 15.09880251 C 9.43772917 12.42777183 13.91311848 H 10.40174195 12.85525984 13.60167201 H 8.81576510 12.46432496 13.01021378 C 9.62283734 10.99356508 14.35461894 C 9.84471727 9.90576057 13.45566088 C 9.86727547 8.55762700 13.91517198 C 9.73470915 8.31968347 15.28982843 H 9.77259033 7.28439137 15.62646744 C 9.56461505 9.35142138 16.19297937 C 9.50397838 10.68765287 15.71147777 C 9.42731343 9.08766977 17.66169411 H 9.49044606 8.01517868 17.87561244 H 10.21061521 9.61003846 18.22888520 H 8.46976684 9.47003664 18.04273229 H 8.87051564 14.33986409 14.75248917 C 8.70416247 13.75501307 17.48886092 H 7.63814903 13.49476096 17.47711040 H 9.11710957 13.48110637 18.46828386 H 8.79934195 14.84161573 17.36563962 H 11.51048359 12.76205058 15.67971456 C 10.94222623 13.36751796 16.39656073 H 11.09840528 14.42551536 16.14633613 H 11.35437709 13.18413335 17.39674357 NAME = C25H15BrN4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C25H15BrN4/c26-17-10-8-16(9-11-17)19-13-24(23-7-3-4-12-28-23)30-25(20(19)14-27)21-15-29-22-6-2-1-5-18(21)22/h1-13,15,29H # SMILES : N#Cc1c(cc(nc1c1c[nH]c2c1cccc2)c1ccccn1)c1ccc(cc1)Br # Smarts: Unknown # Reference code: GOLXEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.36425188 42.60375592 56.26855370 N 58.57044205 41.98629506 53.49380576 H 58.05438399 42.85590453 53.48153754 H 58.67309945 41.65293216 51.39505472 Br 62.78888550 38.59622538 43.86015221 C 60.53002630 39.28525796 50.51764987 C 61.03960296 38.19251821 49.77342465 C 61.15003754 36.96095961 50.41659823 H 61.55033091 36.08909826 49.90482966 C 60.36722671 40.54788560 49.88498879 N 60.21342378 41.58474632 49.37158836 C 61.45259965 38.31785386 48.35717520 C 62.33429469 39.32310371 47.93253244 H 62.72730438 40.04304871 48.64878664 C 62.73853665 39.40755662 46.60246033 H 63.42896325 40.18661500 46.28583553 C 62.24930621 38.48130747 45.68307054 C 61.37259259 37.47098257 46.07521183 H 60.99347199 36.75680620 45.34696195 C 60.98599579 37.39204387 47.41093478 H 60.29306582 36.60927790 47.71945857 N 60.30961352 37.89002712 52.46755934 C 60.16271858 39.09264503 51.88747038 C 60.77993358 36.85423961 51.76071621 C 59.62978705 40.14074384 52.75076025 C 59.68020063 40.15305673 54.20194458 C 60.25266322 39.32297519 55.18144816 H 60.78064033 38.42010918 54.88596312 C 60.13132148 39.67597910 56.52089726 H 60.57400065 39.03597706 57.28401201 C 59.45032157 40.84311842 56.91626414 H 59.37092818 41.08808917 57.97495521 C 59.01109520 41.33225270 54.62933667 C 58.94093784 41.28859822 52.37862891 C 60.89336426 35.55596909 52.47587459 N 61.48670976 34.54604929 51.81100175 C 61.60192338 33.37036967 52.43401320 H 62.09100197 32.57448668 51.86664408 C 61.13913708 33.13230801 53.73050153 H 61.26241468 32.15101458 54.18722063 C 60.51728567 34.17889583 54.41067774 H 60.13387405 34.03597839 55.42107599 C 60.38965133 35.41096109 53.77756972 H 59.90528741 36.25916740 54.25664706 NAME = C20H26O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H26O3/c1-14-7-9-15(10-8-14)12-20(19(22)23-2)13-17-6-4-3-5-16(17)11-18(20)21/h7-10,16-17H,3-6,11-13H2,1-2H3/t16-,17-,20+/m0/s1 # SMILES : COC(=O)[C@@]1(C[C@@H]2CCCC[C@H]2CC1=O)Cc1ccc(cc1)C # Smarts: Unknown # Reference code: GOLXUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.39479363 16.25620688 20.13070098 C 5.81890731 14.79647115 18.66018443 H 6.28864131 13.97482927 19.20388062 C 5.17593150 14.53973207 17.44501773 C 4.60489622 15.62887743 16.77007576 H 4.11166756 15.46395755 15.81005278 C 5.09998315 13.14838436 16.87435955 H 5.49545808 13.11360547 15.84929211 H 5.67106428 12.43410665 17.48012765 H 4.06008749 12.79250397 16.82938966 H 3.07057968 15.60499931 21.91343101 O 3.49552494 19.93285743 17.49981193 O 1.87733554 19.92997287 19.07729097 C 4.00598851 19.08123604 19.74154276 C 5.34924094 18.55779882 19.12038651 H 6.12280569 18.56140099 19.89928767 H 5.65184050 19.29252202 18.36315898 C 5.29062683 17.17242806 18.52063312 C 4.66032759 16.91859221 17.29173512 H 4.21639841 17.74596227 16.73947592 C 3.12965673 19.67888127 18.62825405 C 1.01960571 20.60961438 18.13983417 H 0.06362166 20.73179118 18.65635509 H 1.44510491 21.58549911 17.87623762 H 0.89344086 20.01342948 17.22782267 O 4.25982511 21.42313426 20.30970453 C 3.24728731 17.99309138 20.54229414 H 3.12182941 17.10916524 19.89982144 H 2.23791159 18.36440318 20.76735602 C 4.37653276 20.26652309 20.67262505 C 4.91544293 19.90716989 22.04443378 H 4.97205629 20.83655783 22.62612050 C 3.92731845 17.33937868 24.81779714 H 2.93271073 17.72615420 25.09806294 C 3.75711891 16.11161298 23.91593619 H 4.74338477 15.64761047 23.74331222 H 3.14250323 15.35042609 24.41879728 C 3.13323678 16.48762865 22.56817695 H 2.09569527 16.83119169 22.72618200 C 3.92147069 17.59559071 21.85666910 H 4.92876941 17.19447028 21.64333043 C 4.09654101 18.82389755 22.76358157 H 3.08812343 19.23637172 22.95888213 H 5.95109822 19.54381969 21.92053547 C 4.71928646 18.44569226 24.11327418 H 5.75587908 18.10388688 23.94288640 H 4.79065756 19.33731335 24.75528766 H 4.42497045 17.05859633 25.75774181 NAME = C22H17N6:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H17N6/c23-21-25-9-13(10-26-21)19(14-11-27-22(24)28-12-14)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-12,17H,(H2,23,25,26)(H2,24,27,28) # SMILES : Nc1ncc(cn1)[C](C1=c2ccccc2=C2[C@H]1C=CC=C2)c1cnc(nc1)N # Smarts: Unknown # Reference code: GOMKIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.98509986 3.25083146 18.94299302 C 14.33058647 5.88491629 18.31024693 C 15.15673613 5.22579050 17.38300920 N 15.34641566 5.64439436 16.13443501 C 14.66970099 6.75923238 15.78002309 N 13.80840261 7.45660208 16.55624203 C 13.65765499 7.01078795 17.79804043 N 14.87843923 7.23019129 14.52362718 H 15.41475266 6.66907120 13.87731384 H 14.29539332 7.98170595 14.18381757 H 12.43000972 3.78329338 18.16572798 H 15.70025457 4.32325831 17.67594630 H 12.95552869 7.55839627 18.43232012 C 14.13312231 6.23241791 20.77504748 C 13.50290657 5.99816577 22.09266879 C 12.65280036 4.98730183 22.55948360 C 12.11851378 5.07649275 23.84566698 C 12.41015744 6.16768513 24.67347735 C 13.22732994 7.20005499 24.21252676 C 13.76374551 7.11762641 22.92729099 C 14.58977857 8.06304245 22.18654211 C 15.63760144 8.24822749 20.00123834 C 14.79780689 7.54984222 20.87840223 C 14.10708448 5.39577271 19.67836362 C 13.85411996 3.95253679 19.79686931 C 14.53773008 3.14670245 20.72750276 N 14.35955642 1.83527096 20.83657373 C 13.45829312 1.29024298 19.98731934 N 12.76720759 1.94089319 19.02528524 N 13.22103315 -0.04024566 20.11964148 H 13.81168261 -0.57952621 20.73652601 H 12.39712360 4.13167012 21.93865305 H 11.46400177 4.28382402 24.20773980 H 11.98605630 6.21550406 25.67638992 H 15.85327849 7.87119495 19.00412214 H 15.27190041 3.59810432 21.40008441 C 15.16791076 9.26701020 22.58977713 H 13.43110104 8.06428849 24.84564029 H 15.00465767 9.65223771 23.59685264 C 16.21376710 9.45139625 20.41130795 C 15.97427278 9.96614406 21.69142637 H 16.43068028 10.90980744 21.99004365 H 16.86022078 9.99537317 19.72284028 NAME = C20H22O5:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H22O5/c1-20(2)11-24-19(22)17(20)25-18(21)15-10-14(12-6-4-3-5-7-12)16-13(15)8-9-23-16/h3-7,10,13-14,16-17H,8-9,11H2,1-2H3/t13-,14+,16-,17-/m0/s1 # SMILES : O=C1OCC([C@H]1OC(=O)C1=C[C@@H]([C@@H]2[C@H]1CCO2)c1ccccc1)(C)C # Smarts: Unknown # Reference code: GONBOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.07876270 48.58348749 38.39750598 H 37.36833071 48.94289040 35.86027909 H 38.31991244 48.70472589 39.46065812 H 38.69764690 47.76387026 38.00751316 H 37.02558767 48.28190068 38.31865637 H 38.26964426 48.64112520 44.80340390 C 38.30824959 49.89557648 37.63049154 C 37.39049763 51.00193139 38.15078876 H 37.94533651 50.61389465 35.57878928 H 37.55614471 51.17259296 39.22266861 H 36.33371557 50.72998441 38.01609154 H 37.57049048 51.95327899 37.63256179 C 41.73626854 49.48954155 41.27636137 C 42.35895249 49.43564581 42.63940994 C 40.40961454 49.45471846 36.51215890 O 39.41124029 49.13767107 35.63263852 O 41.55265607 49.11369765 36.36236852 H 41.49258833 48.59514718 40.70472706 H 43.33305731 48.92115278 42.60868948 C 41.48501367 48.72211369 43.65335400 C 42.03749808 47.77865104 44.52810164 C 41.24922590 47.15056869 45.49311925 C 39.89174958 47.45756762 45.59744189 C 39.32946988 48.39609745 44.73001894 C 40.11911915 49.02086277 43.76502320 H 43.09900894 47.53784916 44.45215757 H 41.69751180 46.41856744 46.16514540 H 39.27435651 46.96716083 46.34978702 H 39.66887155 49.74850104 43.08781934 O 44.01945589 51.26597995 42.96337881 C 44.32343384 51.87160245 41.69666326 C 43.08502008 52.69056711 41.35094475 C 41.94131955 51.78626319 41.86485325 C 41.47296267 50.74696263 40.87402009 C 42.62515798 50.94316883 42.98653439 C 40.78483776 51.12778914 39.63011769 O 40.49696008 52.26975835 39.31806747 O 40.48315586 50.03272683 38.86049073 C 39.79983372 50.28864349 37.64023164 H 45.23317209 52.46910209 41.83146129 H 44.52325005 51.09763146 40.93221732 H 43.08922456 53.63815316 41.90579245 H 42.99182388 52.92088453 40.28357261 H 41.10065369 52.39014190 42.23229839 H 39.91136216 51.35700575 37.38712727 H 42.26184640 51.17512931 43.99597147 NAME = C15H18N2O3(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H18N2O3/c1-20-14(19)15(7-10-5-3-2-4-6-10)8-11-12(17-15)9-16-13(11)18/h2-6,11-12,17H,7-9H2,1H3,(H,16,18)/t11-,12-,15-/m1/s1 # SMILES : COC(=O)[C@@]1(N[C@H]2[C@@H](C1)C(=O)NC2)Cc1ccccc1 # Smarts: Unknown # Reference code: MIXSOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.50148337 38.66895649 35.71834150 H 12.92506776 37.59891628 34.38919917 H 13.77716662 39.14384475 34.01976564 C 19.51845090 37.13123400 37.81716904 N 18.93855722 36.11373185 38.52542343 H 18.99159542 36.10325883 39.53757492 C 18.34379301 35.04945610 37.74159216 H 17.31711178 34.82905443 38.06851421 H 18.93673516 34.12169479 37.80257810 C 18.34182785 35.61781036 36.30159906 H 18.69302789 34.84561125 35.59474666 N 17.04353142 36.18896018 35.93656679 H 16.38758683 35.50426004 35.56236700 C 17.27532477 37.30998363 35.00775400 C 17.52141672 36.82099785 33.53584198 H 18.40161176 36.16143828 33.55660851 H 16.65880297 36.20303209 33.24817403 C 19.27362877 36.84824459 36.32995217 H 20.24518758 36.64822590 35.85923264 C 16.84373498 39.55057582 30.95472643 H 15.98430352 40.01216361 30.46816887 C 18.13486393 39.98812302 30.65516147 H 18.28876965 40.79411268 29.93804036 C 19.22756223 39.37927292 31.27366617 H 20.24093658 39.70487859 31.03851937 O 20.11022998 38.09030094 38.29047251 C 17.73498573 37.90763068 32.51385646 C 16.64769125 38.51943961 31.87263742 H 15.63518353 38.17690858 32.09068411 C 19.02651332 38.34831062 32.19144976 H 19.88848747 37.86954162 32.65984748 C 16.04507750 38.22562971 35.05247320 O 16.03381315 39.39724669 35.35367408 O 14.93060060 37.52981539 34.69336339 C 18.51114966 37.99009047 35.62100999 H 19.11557212 38.49878185 34.86433397 H 18.19830929 38.75544851 36.33948814 NAME = C19H23NO4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H23NO4/c1-17(2,3)24-16(22)18-13-9-12(10-14(20-18)15(13)21)19(18,23)11-7-5-4-6-8-11/h4-8,12-14,20,23H,9-10H2,1-3H3/t12-,13+,14-,18+,19+/m1/s1 # SMILES : O=C1[C@H]2C[C@H]3C[C@@H]1[C@](N2)(C(=O)OC(C)(C)C)[C@]3(O)c1ccccc1 # Smarts: Unknown # Reference code: GUDBEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.98724772 20.38429912 26.04425713 H 19.97426987 20.74050453 25.86094798 C 21.27476351 19.02447236 25.94185324 H 20.48322142 18.32525093 25.67136994 C 20.95350631 21.64186403 31.00536072 H 20.96249382 21.14696008 31.98479631 H 20.51435514 20.94699025 30.27689247 O 20.26999995 22.89063496 27.02883319 C 21.62800322 23.48669847 25.09366450 H 21.07813968 22.91109136 24.33668102 C 21.06402080 24.92475458 25.21208303 H 21.14924898 25.43406035 24.23976313 H 19.99821239 24.89511767 25.47638858 C 21.84226076 25.72243978 26.29740343 H 21.47820069 26.74864531 26.41859168 C 21.58936522 22.78695766 26.48197685 N 21.90107286 25.00608315 27.58434308 H 20.96251781 24.77464254 27.91969907 O 22.15440928 22.68894729 29.28223484 H 20.30835408 22.45453726 27.89897131 H 20.31384874 22.53121829 31.07533329 C 22.56839953 18.55892917 26.18460461 H 22.79471202 17.49548403 26.10979781 C 23.56807504 19.46974212 26.52213770 H 24.58339911 19.12342450 26.71525645 C 23.27957481 20.83221532 26.62102224 H 24.08691646 21.50947226 26.89386827 C 22.37517316 22.02673623 30.59777325 H 23.00214957 22.58045531 32.58622977 C 23.24153459 20.78127566 30.40553679 H 23.26954805 20.21250881 31.34475916 H 24.26736425 21.04349726 30.12828319 H 22.81942026 20.13458951 29.62544022 O 24.06853389 26.53114072 25.57591785 C 23.33359431 25.65466533 25.96902445 C 23.64745194 24.17464341 26.17259447 H 24.69089153 23.97015314 26.42557987 C 23.13957227 23.54774931 24.83600738 H 23.40282172 24.16872308 23.96948824 H 23.56785833 22.55130091 24.67180281 C 22.60581516 23.73848460 27.24495189 O 24.35235790 23.16132216 28.84914817 C 23.18061298 23.16944449 28.53861923 C 22.97860131 23.02726658 31.58311045 H 22.36706530 23.93770788 31.62959996 H 23.99929825 23.30281060 31.30022233 NAME = C21H18N2O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H18N2O2/c1-2-23-19-10-6-4-7-15(19)17-13-14(11-12-20(17)23)22-18-9-5-3-8-16(18)21(24)25/h3-13,22H,2H2,1H3,(H,24,25) # SMILES : CCn1c2ccc(cc2c2c1cccc2)Nc1ccccc1C(=O)O # Smarts: Unknown # Reference code: GUDQEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.52934823 30.85541490 29.32432281 O 43.47907223 32.05544890 27.70108800 N 45.82117033 32.93753230 26.79316956 H 44.80108675 32.83788802 26.74406791 C 45.58662761 31.39514565 28.65365797 C 44.12854847 31.44628386 28.55591683 H 45.56228022 30.03020198 30.31184001 C 46.53904082 35.07888626 22.30827655 C 45.77902193 34.51478705 21.27775843 H 45.11547582 33.67318291 21.47825390 C 45.87889628 35.04551327 19.99442320 H 45.29094728 34.61773521 19.18323225 C 46.67645537 34.80071472 23.71729696 C 46.11210718 33.85056545 24.57214581 H 45.40893826 33.10627775 24.19771783 C 47.36602131 34.81692872 26.41984602 H 47.58641935 34.83739690 27.48605300 C 46.45690575 33.85442435 25.92672697 C 46.40211713 32.14929313 27.74599812 C 46.20200463 30.58963576 29.63267683 C 48.37511527 31.21191001 28.82800046 H 49.46155424 31.12812904 28.87499439 C 47.80771043 32.01758784 27.85675931 H 48.44245165 32.54628936 27.14887614 C 47.57906196 30.49598609 29.73636794 H 48.03483608 29.86768125 30.49951440 N 48.05826803 36.54847852 23.18953434 C 47.40174102 36.17553160 22.02498233 C 46.72890910 36.13439712 19.73265130 H 46.78648332 36.53686087 18.72144088 C 48.95363332 37.68235760 23.32896434 H 49.52075723 37.78124942 22.39273305 C 47.49823020 36.71574512 20.73887038 H 48.14570247 37.56446263 20.52062663 C 48.22657078 38.98646057 23.66142344 H 48.94328920 39.81312489 23.75706113 H 47.50745093 39.24426572 22.87338095 C 47.61533019 35.73922649 24.22649212 C 47.95862568 35.75520321 25.58147326 H 48.64904267 36.49217116 25.99049448 H 49.68908151 37.43744599 24.10839683 H 47.67659887 38.89732019 24.60709916 NAME = C17H23ClN2O:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H23ClN2O/c1-16(2,3)19-11-14(12-7-9-13(18)10-8-12)20(15(19)21)17(4,5)6/h7-11H,1-6H3 # SMILES : Clc1ccc(cc1)c1cn(c(=O)n1C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: GUGYIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.70727300 48.55300521 53.53744621 C 38.19111884 48.32658367 53.67287040 H 37.81152645 47.74980575 52.81873494 H 37.66975490 49.29276630 53.69457777 C 39.99774273 49.30518000 52.23352767 H 39.50540827 50.28431557 52.27876938 H 39.60279320 48.77717376 51.35515691 O 39.71310547 46.43414021 55.61443157 H 37.96120342 47.78197807 54.59480564 H 39.76018029 50.34092044 54.77370413 H 39.58846706 44.01031751 56.01914501 H 39.97382873 42.82668174 54.74176948 H 41.66415341 41.53408443 50.37634037 Cl 44.04089551 41.75381391 48.80606636 C 41.17650233 46.71419326 52.49265041 H 41.26791026 47.18138090 51.52252741 C 41.62756638 45.48106549 52.86020216 H 41.07243400 49.48042269 52.09004998 H 42.33891230 42.61129888 53.86564730 C 42.24714122 44.53401669 51.92326568 C 41.61639948 43.32346972 51.58536923 H 40.67434949 43.06003576 52.06647133 C 42.16151271 42.46715911 50.63513253 C 43.35177052 42.82362569 49.99590886 C 43.99112950 44.02419750 50.29833815 H 44.91872822 44.28910619 49.79411573 C 43.43840712 44.86750447 51.26208356 H 43.94485745 45.79786103 51.51851665 N 41.12785050 45.22157564 54.15033129 C 40.32785598 46.30683435 54.55184257 C 40.25450776 49.36148305 54.72758180 H 41.33467528 49.52591800 54.61513193 H 40.07476408 48.83265383 55.66982305 C 41.59000601 44.22217545 55.17700546 C 42.69185970 43.30295670 54.63607892 H 43.54265308 43.86581932 54.23247081 H 43.05967647 42.70232441 55.47777145 C 40.37848453 43.37619629 55.60254772 H 40.68067092 42.64400578 56.36342023 C 42.18328423 44.98985651 56.37633955 H 43.05480943 45.57748478 56.05625872 H 42.51847195 44.27161262 57.13591794 H 41.44815826 45.66123827 56.82930328 NAME = C24H12Br4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C24H12Br4/c25-17-9-1-5-13-14-6-2-10-18(26)22(14)24-16(8-4-12-20(24)28)15-7-3-11-19(27)23(15)21(13)17/h1-12H # SMILES : Brc1cccc2c1c1c(Br)cccc1c1c(c3c2cccc3Br)c(Br)ccc1 # Smarts: Unknown # Reference code: GUJSIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 27.17582086 30.66626731 31.26085944 Br 20.42045188 32.15039720 28.37977093 C 22.90176510 33.95473252 29.19985841 C 22.47265011 35.11994382 28.55157607 C 22.11819727 36.26844322 29.25682197 C 22.20009357 36.26496052 30.64746822 C 22.65915327 35.13402327 31.31949867 C 23.02261444 33.98875399 30.60672726 C 23.57824858 32.79918427 31.29977114 C 24.92333620 32.44350189 31.05637548 C 25.77667130 33.31036871 30.19481970 C 26.70792772 34.21006474 30.72906328 C 27.53117569 34.98828817 29.91746483 C 27.42189587 34.87794462 28.53309066 C 26.47903528 34.01985082 27.97090859 C 25.64938399 33.24945120 28.78942069 C 24.59322780 32.38178799 28.20988999 C 24.92142575 31.24413738 27.46837116 C 23.91904584 30.40464364 26.98686492 C 22.58141132 30.68357604 27.25807422 C 22.25927462 31.82512854 27.98961954 C 23.24122857 32.70908751 28.45490988 H 21.78775669 37.15431239 28.71846490 H 21.92388476 37.15968187 31.20465080 H 28.24406564 35.67507293 30.36901824 H 28.06321222 35.48325562 27.89310494 H 26.35828350 33.96130213 26.88978961 H 25.97117628 31.00817543 27.29756586 H 24.17736163 29.51394079 26.41485444 H 21.79085042 30.02113156 26.91171809 Br 26.85495020 34.42100107 32.61932846 C 22.78420249 32.02210239 32.14678419 C 23.30244863 30.87176857 32.73798773 C 24.61199130 30.47724824 32.47326514 C 25.40268118 31.26165964 31.63566139 H 22.76719511 35.13948955 32.40352652 H 21.74766630 32.31237235 32.31457916 H 22.67936378 30.26320589 33.39272502 H 25.01982964 29.56627309 32.90636711 NAME = C26H17ClSe:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C26H17ClSe/c27-17-13-15-18(16-14-17)28-26-22-10-4-1-7-19(22)25(20-8-2-5-11-23(20)26)21-9-3-6-12-24(21)26/h1-16,25H/t25-,26- # SMILES : Clc1ccc(cc1)[Se][C@]12c3ccccc3[C@H](c3c1cccc3)c1c2cccc1 # Smarts: Unknown # Reference code: GULTIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.49280183 53.18459532 44.66398720 C 44.63833107 53.24686847 43.27025352 H 45.17427295 54.07823616 42.80995926 C 44.10462852 52.25379696 42.45395121 H 44.22034894 52.30677611 41.37294071 C 43.41809277 51.18602393 43.03458398 C 43.26564185 51.11016121 44.41702545 H 42.72909103 50.27414141 44.86215038 C 43.80204776 52.10815334 45.23176089 Cl 42.74748469 49.93879896 42.01951289 C 44.94077956 54.26799519 47.52186567 C 45.55011741 55.38286138 48.39034014 C 45.33032150 55.17153193 49.76313164 C 44.54830496 53.90153112 50.06916970 H 44.38525840 53.75076579 51.14221258 C 45.33739137 52.77618247 49.42613054 C 45.84460707 51.66021738 50.08168620 H 45.65410955 51.51805815 51.14634171 C 46.61070051 50.73301902 49.36778241 H 47.01134911 49.85495137 49.87396643 C 46.87373505 50.94035022 48.01458489 H 47.48311515 50.22591072 47.46174161 C 46.36272374 52.06368179 47.35542440 H 46.58184427 52.22798904 46.30137906 C 45.57774059 52.97333604 48.05616644 C 43.45262782 54.24697336 47.91206863 C 42.35670842 54.46431573 47.08354655 H 42.50402834 54.67194013 46.02462585 C 41.06534071 54.42070426 47.62020984 H 40.20820400 54.58486272 46.96769504 C 40.87112012 54.17204403 48.97807425 H 39.86210454 54.13818888 49.38854766 C 41.97234841 53.98048891 49.81884238 H 41.83018150 53.80917987 50.88675009 C 43.25509924 54.02413221 49.28492374 H 43.67022345 52.02724059 46.30751818 C 46.25179689 56.50515356 47.96476835 H 46.43205224 56.68574631 46.90495872 C 46.73474041 57.41756175 48.91108204 H 47.28459388 58.29682009 48.57664762 C 46.51615830 57.20647963 50.27055562 H 46.89500711 57.92049906 51.00144625 C 45.80982878 56.07709975 50.70066730 H 45.63582371 55.90660863 51.76391874 NAME = C22H22N4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H22N4/c23-9-17-13-5-1-3-7-15(13)21-20(12-26)18(10-24)14-6-2-4-8-16(14)22(21)19(17)11-25/h13-14,17-20H,1-8H2/t13-,14-,17+,18+,19-,20-/m1/s1 # SMILES : N#C[C@@H]1[C@@H](C#N)[C@@H]2CCCCC2=C2C1=C1CCCC[C@H]1[C@@H]([C@H]2C#N)C#N # Smarts: Unknown # Reference code: GUNWAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.94509217 31.33457761 27.47495251 C 19.48450383 31.49447382 26.98818245 C 18.54870841 30.54878786 27.74498327 C 21.93870759 32.21816433 26.68840306 C 23.25630776 31.58786682 26.60859768 N 24.30342263 31.08944096 26.53662987 H 21.22996499 30.28577562 27.27807140 H 19.44225018 31.29275495 25.90705428 H 19.15869190 32.53433167 27.13361261 H 18.78065512 29.50592513 27.46981665 H 21.57492983 32.33024931 25.65486348 C 18.68394530 30.71564632 29.26000076 C 20.15167674 30.55886387 29.71150874 C 21.02840908 31.53014876 28.96837108 C 21.75219359 32.52529193 29.54259783 C 21.81450058 32.66047819 31.05821517 C 24.17276690 32.06537477 31.34174696 N 24.93379369 31.19857518 31.20190157 H 18.32621175 31.71246705 29.56202251 H 18.05945241 29.97996735 29.78641650 H 20.48685061 29.53133216 29.48637645 H 20.20994811 30.67617175 30.79903859 H 21.65645799 31.67605585 31.51809754 C 22.44919360 33.56512940 28.78619480 C 23.88093574 35.65942996 28.63723583 C 22.11125194 33.63772919 27.30303270 C 20.93620544 34.48134806 27.07586712 N 20.03087981 35.18911454 26.89951993 H 23.62479449 35.69221783 27.57272005 H 23.87308320 37.82489985 28.80802704 H 22.93964278 34.11603650 26.76402623 C 23.29383916 34.46899411 29.34611154 C 23.41234430 36.96499532 29.31459342 C 23.75759256 36.97174996 30.80532178 C 23.21285850 35.73014625 31.51558173 C 23.67853217 34.43666585 30.80429235 C 23.21367551 33.15391033 31.52878271 C 20.73506574 33.51828459 31.55115893 N 19.84860612 34.16248556 31.93953945 H 24.98189714 35.60194680 28.69542719 H 22.32350668 37.06118782 29.18036617 H 23.35805562 37.87714654 31.28392797 H 24.85335294 37.01219900 30.92676885 H 22.11423804 35.76554979 31.53524789 H 23.55228672 35.70652156 32.56227551 H 24.78245246 34.43747153 30.83944675 H 23.16430012 33.35382773 32.61078659 NAME = C18H20N2O4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H20N2O4/c1-7-5-9-14(18(24)19(3)15(9)21)12-8(2)6-10-13(11(7)12)17(23)20(4)16(10)22/h9-10,13-14H,5-6H2,1-4H3/t9-,10-,13-,14-/m0/s1 # SMILES : O=C1N(C)C(=O)[C@@H]2[C@H]1C1=C(C)C[C@H]3[C@@H](C1=C(C2)C)C(=O)N(C3=O)C # Smarts: Unknown # Reference code: GUNXUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.19432994 33.96630937 25.98286735 H 27.36231770 33.99332119 25.26082366 O 25.09441341 30.01252269 30.65448466 O 26.86038520 34.20076272 30.54898498 N 27.28339010 30.73759871 30.45589660 C 23.96614421 33.17486143 28.59749379 C 25.15251938 32.44796198 28.04965225 C 24.99341569 30.96551656 27.79469543 C 26.37524444 32.97627990 27.81325549 C 27.47948999 32.10123318 27.38416424 C 28.40272949 32.56410875 26.51043171 C 26.15734252 30.19445042 28.44152213 C 26.05977630 30.28235779 29.96533913 C 27.53329051 30.99048546 31.86334645 C 27.54706447 30.76544087 28.09752414 C 26.77175920 34.41339240 28.08752515 C 27.40165696 34.46269810 29.48992087 C 27.88084344 34.92319711 27.14636970 H 24.12594611 34.25274462 28.70588042 H 23.71611983 32.77957369 29.59489549 H 23.08053960 33.01342976 27.96343550 H 24.04745737 30.59593591 28.21079201 H 24.97834916 30.75355152 26.71342916 H 26.73606598 30.50680814 32.43622653 H 28.15950712 30.05034281 27.53546806 H 25.89396597 35.07053442 28.08500394 H 27.63377516 35.91904843 26.74916114 C 29.63835035 31.84776805 26.06766283 H 29.08979246 34.32481331 25.45925366 H 30.52927979 32.38203256 26.43423431 H 29.70985706 31.83246278 24.96901169 O 29.35238748 31.39141100 29.66624735 O 30.23718483 35.38820300 27.68620163 N 28.73873481 34.81319196 29.35377711 C 28.21738958 30.99995038 29.46193057 C 29.67258537 34.81850704 30.46519389 C 29.11329819 35.08337807 28.03778993 H 29.70228706 30.81847235 26.43587839 H 28.51190657 30.58408577 32.14124027 H 27.52070145 32.07159469 32.05350765 H 30.58313893 35.32724138 30.13388456 H 29.91064146 33.78649132 30.75399565 H 29.22517126 35.34042741 31.31811937 NAME = C17H18BrNO5:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H18BrNO5/c1-10-8-17(15(20)23-2,16(21)24-3)14(13(10)9-19-22)11-4-6-12(18)7-5-11/h4-7,9,14,22H,8H2,1-3H3/b19-9+/t14-/m0/s1 # SMILES : COC(=O)C1(CC(=C([C@@H]1c1ccc(cc1)Br)/C=N/O)C)C(=O)OC # Smarts: Unknown # Reference code: GUPLOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.92612819 34.83405414 37.98344713 H 26.88697167 34.64332900 39.42415315 O 32.79127702 35.57173420 45.05780476 H 33.62942899 35.17345476 44.77216563 C 33.18295777 37.41651674 40.49559699 H 33.13335499 36.40550915 40.09020387 C 32.12015812 37.89497409 41.26973128 C 32.20737646 39.19187543 41.78841886 H 31.39592187 39.58544384 42.40086352 C 33.31536999 39.99924795 41.53507891 H 33.36971836 41.00794677 41.93986254 C 30.89790463 37.02135360 41.49533015 H 31.16902082 35.98787568 41.24161934 C 30.35427056 37.09364977 42.90899152 C 29.13737960 37.68996418 42.96829894 C 28.65998210 38.09663741 41.60318721 H 27.61646478 37.80571549 41.41494680 H 28.70126136 39.19018125 41.46369986 C 29.64041562 37.41187943 40.62011601 C 30.02691008 38.34482571 39.46726514 O 29.83167917 39.53955288 39.43113621 O 30.67129598 37.64792977 38.50351952 C 31.24012411 38.44371364 37.44325767 H 31.66290091 37.72544269 36.73594348 H 30.46874947 39.05677534 36.96273057 H 32.02646698 39.09416510 37.84657197 C 29.01156937 36.13846133 40.03052100 O 27.91777672 36.46469488 39.29731405 C 27.24612181 35.35381160 38.66954157 H 26.40736824 35.79295176 38.12285587 C 31.10129323 36.58087276 44.03129037 H 30.69811038 36.67360524 45.04741074 N 32.23961498 36.00408133 43.84052730 C 28.29690744 37.97466477 44.16690904 H 28.06390289 39.04934777 44.22891693 H 27.32942136 37.45319182 44.09566984 H 28.77234546 37.67689617 45.10782096 Br 35.87320130 40.59363264 40.39251520 C 34.35238967 39.49713158 40.75219610 C 34.30026316 38.20655752 40.22896630 H 35.12172849 37.82206210 39.62719318 NAME = C17H18O8:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H18O8/c1-23-15(20)13-12(14(13)25-17(22)16(21)24-2)11(19)8-10(18)9-6-4-3-5-7-9/h3-7,11-14,19H,8H2,1-2H3/t11-,12-,13-,14-/m1/s1 # SMILES : COC(=O)[C@H]1[C@@H]([C@@H]1[C@@H](CC(=O)c1ccccc1)O)OC(=O)C(=O)OC # Smarts: Unknown # Reference code: GUQLUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.98918999 42.97919903 37.76715467 H 32.73956334 44.22089442 37.46825543 C 34.86733151 45.79670466 40.50641838 H 34.36005089 45.42762966 41.39714001 C 34.50950745 45.15202601 39.21852273 H 32.36620531 42.81400985 38.52974061 O 35.00332490 45.42489991 38.14109815 O 33.54799624 44.21225841 39.40392362 C 34.79938507 48.15203641 41.65775445 H 33.94581999 51.38610423 44.97820154 O 33.48837446 48.66322790 41.39601581 H 32.88103281 47.91040756 41.32202604 O 34.94118976 51.45130017 42.70317899 C 36.30812385 46.22694397 40.69402190 H 37.00211461 46.00396923 39.88475908 C 37.52828481 44.93852102 42.22246349 C 38.08912167 44.95609648 43.66205461 C 39.49424973 43.80252643 45.14883984 H 38.70917199 43.67127147 45.90331761 H 40.14054482 42.92303958 45.10390386 H 40.07439359 44.70307870 45.38367063 O 36.87031836 46.10086826 41.99463982 O 37.65153648 44.03136445 41.43829975 O 37.80857393 45.78638279 44.49829413 O 38.90874811 43.91135411 43.83159711 C 35.27513912 47.27523848 40.51568999 H 35.27479307 47.75470745 39.53483658 H 34.79338738 47.56145382 42.58982729 C 35.71780860 49.36525511 41.84009632 H 35.73260502 49.95855499 40.91703896 H 36.73798265 49.00251231 42.03502659 C 35.27228938 50.30280574 42.96066666 C 35.24743751 49.79258062 44.36901429 C 35.96195401 48.65649082 44.78172935 H 36.57230992 48.08672033 44.08268458 C 35.92090383 48.24354310 46.11335368 H 36.49095417 47.36610372 46.41631867 C 35.15581955 48.95143553 47.04123920 H 35.11894234 48.62471590 48.08082738 C 34.43759123 50.08217907 46.63778880 H 33.83832905 50.63480426 47.36157785 C 34.48886799 50.50315408 45.31345213 NAME = C25H19NO:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C25H19NO/c26-17-24(19-12-6-2-7-13-19)16-25(20-14-8-3-9-15-20)21(22(25)23(24)27)18-10-4-1-5-11-18/h1-15,21-22H,16H2/t21-,22-,24-,25+/m1/s1 # SMILES : N#C[C@]1(C[C@]2([C@@H](C1=O)[C@H]2c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GUTGEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.33117237 38.14597192 33.61005954 H 35.44144629 37.74762825 33.12291747 H 35.93379038 40.18663878 33.03045227 N 43.69918345 40.71702184 32.10032542 C 40.41199318 39.68869610 31.42433654 C 41.41739943 38.75527234 33.69287161 C 41.26197776 39.91710870 32.66906785 C 43.62213681 39.39411173 35.98065917 C 42.61108069 40.36391300 32.31478732 C 42.29654956 38.95711649 36.12788120 C 39.77690268 40.39422126 29.18841231 C 41.26934575 39.34033348 35.11171645 C 38.63708065 39.17211717 34.84588409 C 38.76824036 39.43051225 29.15790764 C 39.39696545 38.72625624 31.38713668 C 40.77740777 40.77832670 34.97696530 C 40.59115572 40.52272989 30.31186982 C 39.86377308 39.68355147 35.52840784 C 38.34410643 37.80076393 34.90389761 C 38.58288727 38.59909971 30.26172584 C 44.59607373 39.02446673 36.90589186 C 37.74973670 40.02287565 34.17555730 C 37.20151897 37.28988115 34.28928275 H 38.13258357 39.32737811 28.27866411 H 39.74663947 39.79020342 36.61071729 H 42.40035812 38.28674364 33.58831797 H 40.67050131 37.97477609 33.51441865 H 43.88994767 40.03082528 35.13571338 H 39.02652604 37.12986080 35.42865728 H 39.21437941 38.07078617 32.23504859 H 37.79662422 37.84435432 30.25721608 H 36.99235393 36.22116102 34.33676075 H 45.61998860 39.37647975 36.78109084 C 41.97316767 38.13694630 37.21509045 C 42.94871105 37.76526390 38.14232746 C 44.26215666 38.20908500 37.99047561 H 40.94842967 37.78259849 37.33529080 H 45.02469257 37.92092569 38.71377171 H 42.68083375 37.12547686 38.98320377 O 40.33636244 42.19199164 33.07020440 C 40.69091584 41.13867294 33.53870033 H 41.37470066 41.27952555 30.32523147 H 41.06691120 41.57419841 35.66095603 H 37.95952083 41.09064627 34.12427470 H 39.93485231 41.05104067 28.33327605 NAME = C18H20N2O4(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H20N2O4/c1-17(2,3)18-11-8-6-7-9-13(11)20(16(21)23-5)15(18)24-14(22-4)12(18)10-19/h6-9,15H,1-5H3/t15-,18-/m1/s1 # SMILES : COC(=O)N1c2ccccc2[C@@]2([C@H]1OC(=C2C#N)OC)C(C)(C)C # Smarts: Unknown # Reference code: GUYSOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.81578803 29.11400932 28.72214145 H 20.01448929 26.06732297 29.27636917 C 22.67996649 23.48849901 29.63400363 H 22.30387164 22.92203361 28.77766613 H 23.75963541 23.65666432 29.53995164 C 22.02822961 28.32097649 25.89221380 H 22.19884984 28.93473248 25.00433341 H 22.96364580 28.19276329 26.45062816 H 21.62891833 27.34045980 25.60520290 C 17.51480524 27.23247477 29.10376647 H 17.38585505 28.02203254 28.35285902 H 18.03467493 26.39285387 28.62045752 H 16.51734513 26.87253842 29.38985983 O 21.18381949 27.34727119 28.18380937 O 21.06396050 29.06009022 26.67167767 C 19.71688314 28.20779199 29.94860813 C 20.55695950 28.74028001 31.10409609 C 22.38983231 29.30751945 33.12022075 C 22.53782463 28.12021504 32.39662050 C 21.61517084 27.86505531 31.38479146 C 20.57153523 26.98432697 29.47728467 C 22.30852885 25.60336290 30.59992577 H 22.48042959 22.95052049 30.56878170 C 18.25335234 27.75431920 30.34932407 C 17.44237292 28.92181095 30.93998556 H 16.41383949 28.58466055 31.12910837 H 17.85555426 29.25944197 31.89807037 C 18.33119593 26.64304491 31.41454805 H 17.31761623 26.36927898 31.73682019 H 18.80814118 25.72562216 31.04152739 H 18.88468059 26.97661977 32.30244334 N 21.57246481 26.76851393 30.48589207 O 23.13885446 25.37693132 31.45871635 O 21.96671892 24.73907761 29.60172150 H 23.09970752 29.53230938 33.91587844 H 23.34035001 27.41966298 32.60612704 C 19.25099016 30.38799177 28.57877899 N 18.76515523 31.44838257 28.48643757 C 20.44654692 29.93292855 31.81193767 C 21.36736743 30.21122975 32.82757346 H 17.38813017 29.78181557 30.26208147 H 19.66736910 30.65306089 31.56949890 H 21.28666712 31.14230944 33.38715817 NAME = C18H20N2O4(3):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H20N2O4/c1-17(2,3)18-12-8-6-7-9-13(12)20(16(21)23-5)14(18)11(10-19)15(22-4)24-18/h6-9,14H,1-5H3/t14-,18-/m1/s1 # SMILES : COC(=O)N1c2ccccc2[C@@]2([C@H]1C(=C(O2)OC)C#N)C(C)(C)C # Smarts: Unknown # Reference code: GUYTEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.88288869 18.27083438 24.05484351 C 11.19064952 19.71669917 24.98550140 H 11.85322325 19.77883753 24.12224854 C 9.50729770 18.23207432 30.07964949 C 10.17996674 19.38736994 30.36153181 C 8.72414232 19.65561981 28.47275282 C 9.48492896 19.55956412 27.16996772 C 9.22015672 18.78916234 26.04167441 H 8.36616902 18.11510709 26.01845023 C 11.49186555 20.47110142 26.12058456 H 12.37037513 21.10702509 26.17070752 C 10.63166136 20.36902358 27.21771926 C 9.71124856 20.45069292 29.39578881 C 8.84854158 15.96030950 30.24587120 H 9.11326287 15.13335623 30.90926023 H 7.77460532 16.17337876 30.31587693 H 9.11333325 15.71614376 29.20979203 C 7.28235861 20.24881039 28.41789860 C 6.69332409 20.31979087 29.84021279 H 6.59881747 19.32180710 30.28648208 H 7.29464949 20.93911678 30.51837976 H 5.68972300 20.76314547 29.79870893 C 6.35449680 19.37776168 27.55134793 H 6.63118792 19.41343422 26.49107390 H 6.35655838 18.33064358 27.88060825 H 5.32493779 19.75150057 27.63239729 N 10.73844944 20.98039535 28.47221903 O 8.62750739 18.29591370 29.06783794 O 9.62618735 17.07929627 30.72177209 C 11.69594414 21.89865732 28.85046730 C 7.35644161 21.66137590 27.80923411 H 7.77620684 21.63882013 26.79526333 H 6.34701602 22.08924929 27.74870041 H 7.96713118 22.34546915 28.41381390 H 9.24607305 21.29982926 29.90806287 C 11.11166803 19.56399091 31.39496287 N 11.89638699 19.73807568 32.24388718 C 12.47442477 23.09988787 30.73117734 H 12.04412236 23.47262317 31.66430312 H 13.33417993 22.45409694 30.94981912 H 12.78353256 23.92750766 30.08259823 O 12.62717803 22.27502514 28.16159646 O 11.42819559 22.32814571 30.11349508 NAME = C13H9N3S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H9N3S/c1-2-7-16-10-3-5-15-9-13(10)17-12-4-6-14-8-11(12)16/h1,3-6,8-9H,7H2 # SMILES : C#CCN1c2ccncc2Sc2c1cncc2 # Smarts: Unknown # Reference code: PATZIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.85751739 18.54201576 27.99258120 N 20.82498041 16.84454866 28.67452495 C 21.88897934 16.36508833 29.33185921 H 21.95520845 15.27781952 29.39151047 C 21.67923786 19.06114128 29.03468471 H 21.57121197 20.13492976 28.88384803 C 24.49849574 13.39998688 29.26990057 H 24.75890834 12.67694678 28.52558807 C 22.76123484 18.55938791 29.75561468 C 25.32751682 18.62135099 30.52936950 C 26.59760818 19.19773177 30.50344255 H 26.69084821 20.28024170 30.38404920 C 27.61626876 17.18260791 30.78411870 H 28.54685537 16.62201501 30.89795109 C 26.40121764 16.49722455 30.77018323 H 26.40002594 15.41115954 30.83179265 C 25.20755498 17.22311372 30.65188346 C 22.88059076 17.16707942 29.92145322 C 23.84394069 15.22628333 31.10930067 H 22.81136122 15.06228992 31.45061800 H 24.48739050 15.11285013 31.99425842 C 24.19956625 14.21729841 30.10932335 S 23.89953150 19.65910766 30.52413659 N 27.73752298 18.50777226 30.64772768 N 23.94476644 16.61883339 30.67020139 NAME = C18H19N3O9:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H19N3O9/c1-10-14(17(22)28-3)16(12-5-4-6-13(9-12)20(24)25)15(11(2)19-10)18(23)29-7-8-30-21(26)27/h4-6,9,16,19H,7-8H2,1-3H3/t16-/m0/s1 # SMILES : COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OCCON(=O)=O)C # Smarts: Unknown # Reference code: HABPIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.49143801 39.93824141 44.89443358 C 47.42402517 40.20020845 45.95159316 C 46.20455459 41.10956528 45.97725808 O 48.24312946 35.43885565 47.52155674 C 44.93040371 40.38432937 45.87966300 O 44.85806785 39.17212189 45.74002737 O 43.81639618 41.17608485 45.94758535 C 42.56982623 40.46193515 45.85532242 H 47.54640984 37.51534252 46.46648773 H 41.79094531 41.22546837 45.94063990 H 42.48070489 39.72761232 46.66550725 H 44.68031549 43.58534150 45.31130984 N 47.62346009 42.99913662 46.05188372 C 46.34614782 42.46212334 46.09230837 C 45.26578857 43.49632881 46.23530254 H 47.70111273 44.00741467 46.10734038 H 44.56262255 43.23440437 47.03154132 H 45.70118191 44.47904081 46.46123980 C 48.68164444 40.94958132 45.53356219 C 49.85540071 40.18824034 45.09378065 O 50.99150591 40.61558462 44.95115818 O 49.52036929 38.87420890 44.85291958 C 50.61493133 37.97410554 44.61652257 C 50.91489656 37.17418124 45.87772370 H 51.48952102 38.53936808 44.27424097 H 50.29038480 37.28438897 43.82591872 H 50.03954037 36.59638762 46.20351095 H 51.75249827 36.48514467 45.70110486 C 47.64966237 39.50718413 47.29654871 C 47.71053559 38.11573762 47.35746992 C 47.98754799 37.49494251 48.57146277 C 48.17963291 38.21287996 49.74952821 C 48.10931226 39.60185178 49.68682417 C 47.85299599 40.24103484 48.47268727 N 48.11649673 36.02490502 48.60366151 O 48.10568952 35.46823597 49.70259171 O 51.17635056 38.00996769 47.02056771 N 52.52764270 38.57650388 47.05292448 O 53.31371912 38.19021844 46.21773720 O 52.65970057 39.36014500 47.95612565 H 48.39165975 37.68410933 50.67540351 H 48.26958016 40.19079674 50.58917073 H 47.81669753 41.33041121 48.44269505 C 48.75749009 42.30583598 45.66813284 C 49.96137768 43.16802202 45.43123975 H 50.76925698 42.91381515 46.12806648 H 49.70863513 44.23067692 45.55023361 H 50.37001127 43.01346794 44.42616647 NAME = C22H15Br2NO:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C22H15Br2NO/c1-13-11-19(15-3-7-17(23)8-4-15)20(12-25)14(2)21(13)22(26)16-5-9-18(24)10-6-16/h3-11H,1-2H3 # SMILES : N#Cc1c(C)c(c(cc1c1ccc(cc1)Br)C)C(=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: HACQOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.85347968 60.97958198 67.68554346 Br 53.57372211 74.45510690 67.10459780 C 50.62531787 66.01619020 66.06348195 C 49.71471969 67.04615234 65.79421766 C 50.14892796 68.38585061 65.94182553 C 51.46743400 68.69037945 66.35450418 C 52.33876247 67.62433085 66.59855011 H 53.35211213 67.84567927 66.93514022 C 51.94858758 66.29183894 66.45988075 C 48.30422708 66.74811843 65.36152076 H 47.62175504 66.74865252 66.22517844 H 47.93351362 67.50557244 64.66117460 H 48.22656092 65.76834382 64.87800724 C 49.22830614 69.43134043 65.62852947 C 52.92452684 65.18096032 66.73771950 H 53.85770446 65.57317670 67.15724352 H 52.51363686 64.44727700 67.44607893 H 53.16450452 64.63147836 65.81672199 C 50.20278652 64.57312686 65.89257188 C 49.41255211 63.93989594 66.98529492 C 48.95059292 62.62436917 66.81710240 H 49.18091492 62.10743949 65.88586134 C 48.21603663 61.99755804 67.81498009 C 47.94576615 62.69510151 68.99690990 C 48.39677636 64.00112790 69.19186868 H 48.17774586 64.52517646 70.12000298 C 49.12800248 64.61810337 68.18015865 H 49.48509460 65.63791573 68.32300139 C 51.94668230 70.08091575 66.52492383 C 53.15875113 70.48190553 65.94042331 H 53.71916413 69.77749932 65.32549447 C 53.64616075 71.77659877 66.10402206 C 52.91557368 72.68333576 66.87013314 C 51.71103184 72.31418175 67.46636779 H 51.15110633 73.02912708 68.06579228 C 51.23343884 71.01802189 67.28831296 H 50.29682190 70.73301298 67.76536970 N 48.44777469 70.25655545 65.36496100 O 50.52906395 63.95309367 64.88677499 H 54.57996990 72.07902083 65.63413848 NAME = C15H22O3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H22O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13-,14-,15-/m1/s1 # SMILES : O=C1O[C@@]23[C@H]([C@@H]1C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C # Smarts: Unknown # Reference code: HAFPOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.29293500 20.80643384 25.26114799 H 13.33171300 20.51908396 26.71354143 C 15.36469883 19.71774078 26.81460983 H 16.32452699 19.92027503 26.30833681 H 15.05346122 18.71370325 26.48950445 H 16.77029316 20.49667718 30.87574566 C 14.61576412 20.55732315 31.08558971 H 14.55285740 20.80075914 32.15765985 H 14.58346854 19.45822868 31.02447565 C 15.59711830 19.68850948 28.34061788 H 14.65251212 19.33582213 28.78833619 C 16.68409499 18.66732562 28.68985674 H 16.45687815 17.68842955 28.24560518 H 17.66355584 18.98798465 28.30462918 H 16.78529200 18.51993104 29.77270432 C 12.07924887 20.39489585 30.71252374 H 11.23337493 20.89967633 30.23038861 H 12.10955949 19.35212224 30.36571949 H 11.89862593 20.38329925 31.79697756 C 14.81445568 22.10200577 26.92312740 H 15.86822487 22.21575596 26.60265601 C 14.16011820 23.45183472 26.63238538 H 13.07712870 23.41749841 26.84622103 C 14.37789139 24.03300199 25.24159213 H 13.99691479 25.06002422 25.18712193 H 15.44721639 24.06001999 24.99016003 H 13.86209052 23.43185410 24.48124102 C 15.90917294 21.08778433 28.95736614 H 16.89335527 21.42244632 28.58740325 C 15.92771260 21.08912668 30.49501226 H 16.09686970 22.12091001 30.83240729 C 13.37582653 21.10256889 30.40054131 C 13.51265737 21.85785564 29.13199363 H 12.64102891 21.87345115 28.46672572 C 14.87388045 22.09485638 28.45439113 C 14.80504384 24.29804384 27.74462546 O 13.29207158 22.54544776 30.37208792 O 15.27399808 23.47635451 28.74187754 O 14.94542909 25.49418513 27.78507191 NAME = C18H24O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H24O/c1-17(2)10-7-11-18(3)14(12-15(19)16(17)18)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10-12H2,1-3H3/t14-,16-,18-/m1/s1 # SMILES : O=C1C[C@@H]([C@@]2([C@H]1C(C)(C)CCC2)C)c1ccccc1 # Smarts: Unknown # Reference code: HAFTAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.23441295 49.88647467 46.67981004 C 39.01065718 49.43177101 45.18035779 C 38.53352637 50.57541897 44.27098883 C 39.62231271 51.57922559 43.89757337 C 40.81601943 50.85623629 43.27479440 C 40.40189643 48.85429393 44.78508367 C 37.98044085 48.29131588 45.10084486 C 37.98347098 50.21193016 47.46267740 C 37.53469303 51.54095913 47.50564340 H 39.62352542 48.00688835 47.78663602 H 39.80628858 50.82347358 46.62963233 H 37.67387620 51.07751070 44.74101247 H 38.14613036 50.12974138 43.33931268 H 39.94061565 52.16179027 44.77700777 H 39.21664300 52.31333262 43.18615840 H 40.47131136 50.31944190 42.37416303 H 40.27552910 48.07948872 44.01457987 H 36.98118897 48.63439703 45.39873245 H 37.91736971 47.92040733 44.06855099 H 38.24250586 47.43407884 45.73769542 H 38.12001172 52.31341215 47.00313846 C 37.22443476 49.24568331 48.13961257 C 36.05691191 49.59251623 48.81958256 C 35.62028383 50.91798309 48.84188009 C 36.36740272 51.89431692 48.18234135 H 37.54185371 48.20287949 48.14151275 H 35.48671266 48.82127933 49.33788459 H 34.70986148 51.18843334 49.37634858 H 36.04541882 52.93573825 48.19996191 O 41.70780648 47.29210916 46.14943697 C 40.88581661 48.18509750 46.07148137 C 41.49714204 49.84634267 44.22220595 C 42.51349023 49.01160404 43.42381272 C 42.27950485 50.60599062 45.31537533 H 41.57441425 51.57799757 42.93204764 H 42.99458179 48.25427322 44.05640700 H 42.02505778 48.49213022 42.58716369 H 43.29828444 49.66004427 43.00766055 H 43.04618949 51.23410568 44.84036255 H 41.65133748 51.26911869 45.92247439 H 42.79976299 49.91764004 45.99439193 H 40.89222911 49.20345728 47.98253715 NAME = C19H19N3O3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H19N3O3/c1-13-18(20-12-14-11-16(25-3)9-10-17(14)23)19(24)22(21(13)2)15-7-5-4-6-8-15/h4-12,23H,1-3H3/b20-12+ # SMILES : COc1ccc(c(c1)/C=N/c1c(=O)n(n(c1C)C)c1ccccc1)O # Smarts: Unknown # Reference code: HAHTAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.91069734 31.62287569 19.75179708 H 16.21179222 32.41497286 19.46480376 H 17.44671268 31.26892211 18.85563790 H 16.34722526 30.78265147 20.19034839 O 17.79754467 32.20814267 20.69547007 C 21.27471090 22.89134028 19.33867601 C 22.48162657 22.41034631 18.81261212 H 23.42670362 22.77498792 19.21285485 C 22.46052792 21.48805544 17.76781246 H 23.40188557 21.11443395 17.36505082 C 21.24688537 21.06055172 17.22682404 H 21.23485000 20.34498567 16.40542949 C 20.04904379 21.55879783 17.74340829 H 19.09685903 21.23372576 17.32479616 C 20.05309519 22.46296231 18.80350962 H 19.12345287 22.84945373 19.21332807 C 22.55249223 22.66836732 22.09147564 H 21.72245145 22.52203967 22.80123319 H 22.62252222 21.79818870 21.43120218 H 23.49484175 22.76321179 22.63963575 N 21.26439993 23.82558733 20.40244235 N 22.36058395 23.87369783 21.28084828 C 20.03004858 29.32909846 21.48023726 C 18.97840117 30.06818597 20.88792969 C 18.78310087 31.40404625 21.21190166 C 19.64319540 32.02154820 22.14073078 H 19.47516349 33.07044003 22.38357721 C 20.67783823 31.31539930 22.73178150 H 21.34262235 31.79381643 23.44990000 C 20.89178749 29.96454197 22.41560593 C 20.20401199 27.94478433 21.12321040 H 19.50867893 27.50073983 20.40019544 C 21.36246119 25.90853079 21.32613351 C 20.63917927 25.10305243 20.33870334 C 22.34872708 25.11987426 21.87989188 C 23.28870456 25.45569326 22.98117957 H 23.00129022 24.97184307 23.92723641 H 23.28097764 26.53739162 23.14888446 N 21.17005617 27.23356152 21.64648747 O 21.90393295 29.29905464 23.00367519 H 21.85701593 28.35696348 22.61869486 O 19.73270652 25.39527344 19.56270514 H 24.31636546 25.14875613 22.74421175 NAME = C22H24N2PSe:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H24N2PSe/c26-25(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-18-16-23(17-19-24)20-10-4-1-5-11-20/h1-15,25H,16-19H2 # SMILES : [Se]P(c1ccccc1)(c1ccccc1)N1CCN(CC1)c1ccccc1 # Smarts: Unknown # Reference code: HAJHIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.15421451 41.77867540 36.52348453 H 44.90637310 40.02406705 36.30534199 N 44.98949714 41.08235718 34.51004816 C 43.12094133 41.18262883 36.09860393 H 42.58815890 40.33610095 35.62798396 C 44.48823473 42.29490715 33.86287274 H 44.69561230 42.25272781 32.78928859 H 45.00372737 43.19210914 34.26599753 N 42.69307323 42.45737741 35.50559384 C 42.98736490 42.44997563 34.06501650 H 42.65490709 43.39520285 33.61887810 H 42.44956736 41.62590960 33.56120597 P 41.16013412 43.04415350 35.97219600 C 42.35667812 45.54081063 35.37377556 H 43.28386098 45.11458591 35.75454085 Se 39.46003473 41.93204137 35.38710371 C 42.33557824 46.85640967 34.91438874 H 43.24605578 47.45487843 34.94779632 C 41.19121664 44.76006125 35.32479004 C 41.15327424 47.40522332 34.41165010 H 41.13929776 48.43522253 34.05514135 C 40.01215681 45.31125245 34.81380878 H 39.11878717 44.68635043 34.76770841 C 39.99334193 46.63113843 34.36193897 H 39.06993975 47.05291265 33.96531741 H 42.88226807 41.17859578 37.16905207 C 41.55268444 43.55889979 40.55882681 H 41.63197100 43.69029908 41.63801790 C 42.64704477 43.84382236 39.73844675 H 43.58218794 44.19434080 40.17537844 C 40.36128624 43.10134734 39.99471330 H 39.50654592 42.87226082 40.63096825 C 42.54859311 43.67969445 38.35799611 H 43.40842720 43.89301373 37.72435731 C 40.26096591 42.92871105 38.61383973 H 39.34236556 42.55695222 38.15699342 C 41.35123612 43.21943779 37.78812756 C 48.74706544 39.54231979 33.28525373 H 49.70391015 39.13374244 32.96341033 C 48.41703930 39.60305221 34.63719157 H 49.12271927 39.24743658 35.38866011 C 47.19432118 40.13018194 35.05560182 H 46.98737083 40.18294463 36.12200528 C 47.82279080 40.01536631 32.34939909 H 48.05187739 39.96901875 31.28435812 C 46.25125991 40.60077137 34.12015081 C 46.59723311 40.53236081 32.75351901 H 45.88732332 40.85585708 31.99401200 NAME = C7H6N4O:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H6N4O/c8-7(12)11-6-4-2-1-3-5(6)9-10-11/h1-4H,(H2,8,12) # SMILES : NC(=O)n1nnc2c1cccc2 # Smarts: Unknown # Reference code: JUYGUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.48007352 14.91848742 21.63144945 C 25.89301109 16.18635812 22.02445966 H 24.55102723 13.03727780 22.15458797 H 25.64627576 14.60778799 20.60019818 N 24.92272622 16.24174319 25.49775814 C 25.02447780 15.63200299 24.25841586 C 24.61471141 14.35788612 23.84528007 H 24.13240879 13.67559254 24.54310738 O 26.91011886 19.05736157 22.62511774 H 26.37581766 16.88201562 21.34402955 N 25.89149140 17.63690796 24.13219518 N 25.43310020 17.42059453 25.42155465 C 25.65079064 16.52389368 23.36071174 C 26.51078315 18.87557128 23.76140820 N 26.57743604 19.74642206 24.79554961 H 26.99707323 20.64986523 24.63007145 H 26.20975410 19.48931679 25.70499151 NAME = C18H18F3N3O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 # SMILES : Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F # Smarts: Unknown # Reference code: HAJYUN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.39391330 28.60896289 42.04936015 F 32.84950894 27.60754714 43.51141524 F 34.41091077 28.85943556 44.39649910 F 32.76592058 29.78322947 43.29133921 C 36.56499472 20.26503519 31.35304417 C 36.34613826 19.24814546 30.28255631 H 37.30671580 18.84161308 29.94779576 H 35.72331415 18.42081653 30.64914161 H 35.83210863 19.69155765 29.41887853 N 37.79132416 20.54383472 31.75337015 C 34.90586271 23.90653195 37.55601638 H 34.29242857 23.84223159 36.64599323 H 35.70530318 23.16105891 37.44986216 H 34.27585687 23.62064658 38.40600833 C 35.98650418 22.83397294 33.93518693 C 36.33403930 21.79813024 32.92516515 C 35.59852623 21.03521805 32.06381168 H 34.52075049 21.01914273 31.95346604 H 36.47315340 22.59146073 34.89071983 H 34.90121985 22.79310169 34.10688998 O 37.65017402 21.52124405 32.75667341 C 35.31910544 28.09157569 40.25503110 C 35.69375809 27.31856654 39.07268520 C 36.61351813 27.82578181 38.14508361 C 36.97177795 27.09337425 37.01379191 C 36.37862899 25.82938419 36.82639755 C 35.47365103 25.28523224 37.75587623 C 35.13724755 26.04881496 38.87380694 C 37.97903461 27.62922879 36.03301267 H 38.61621307 28.38609186 36.50509008 H 37.48967182 28.10648845 35.17053013 C 36.01848153 25.31305824 34.52828065 C 36.39730692 24.25561180 33.50828162 H 37.06266311 28.80407700 38.31645387 H 34.43750502 25.65551914 39.61042790 H 36.26443726 26.31818882 34.14691729 H 37.48275929 24.29122039 33.33711382 H 34.93431317 25.29232616 34.73967332 H 35.91511092 24.51070156 32.55250030 N 35.79660676 29.29856212 40.51674301 N 34.42440621 27.62482070 41.20951378 O 35.17642912 29.65312362 41.72710818 O 36.74804896 25.05350655 35.74351294 H 38.61536489 26.82608986 35.64143133 NAME = C21H23ClFNO2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 # SMILES : Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: HALDOL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.85923070 53.82780266 47.57681676 C 43.54333534 53.71695558 45.05527722 C 44.83780118 53.65218799 48.73649337 C 44.44739898 53.34531385 46.23415229 C 43.18845991 52.76057418 44.09763756 C 42.38236237 53.08684201 43.00617055 H 42.92334261 53.28035907 47.77691577 H 45.00725202 52.56877754 48.92985376 H 44.39691118 54.07723279 49.64977457 H 43.85532097 51.51337432 46.64125920 H 43.56230001 51.74346821 44.20236201 H 42.11412937 52.33206095 42.26889512 Cl 40.91414121 54.81559959 41.50628139 N 46.08876677 54.35353025 48.46050112 C 45.84884948 53.95663629 46.04114718 C 43.07747099 55.02850538 44.87674154 C 42.27309355 55.37367942 43.79329773 C 41.92531767 54.39433813 42.86286313 H 43.59341092 54.89089961 47.50175963 H 45.73970557 55.02666568 45.81636750 H 46.31490359 53.47969264 45.16744094 H 43.34646428 55.81013645 45.58769660 H 41.91752108 56.39485122 43.66779925 O 50.26742232 53.87144352 49.50081355 C 51.01349713 54.19961585 51.72228346 C 52.77556044 53.64279977 53.79482296 C 52.01663557 53.22797381 51.56799042 C 52.90177313 52.94003276 52.59905834 H 46.96394161 52.70816718 47.42462144 H 52.08137683 52.70527916 50.61445731 H 53.68189603 52.18772691 52.49434607 H 47.50650467 53.40457677 49.74426481 F 53.63333727 53.37090678 54.80517292 C 48.98380704 55.48714308 50.72495842 C 50.10074942 54.45894318 50.56276782 C 46.73236321 53.78394233 47.27274097 C 47.99756098 55.51842591 49.55880331 C 46.97955241 54.37546962 49.61828147 C 50.91829200 54.88526421 52.94416880 C 51.79950331 54.61406924 53.98835347 H 46.35340782 54.51112693 50.51455797 H 48.46033082 55.30995117 51.67891594 H 47.45060136 56.47154104 49.55769443 H 50.15347526 55.64576590 53.09327339 H 47.68898968 54.29513040 47.10553409 H 51.74018487 55.13928011 54.94003154 H 48.56635621 55.47017105 48.62070911 H 49.46992882 56.47108270 50.84044787 NAME = C5H5N3S3:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H5N3S3/c9-4-7-3-6-1-2-8(3)5(10)11-4/h1-2H2,(H,6,7,9) # SMILES : S=c1nc2NCCn2c(=S)s1 # Smarts: Unknown # Reference code: KABFID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.98097043 49.05359320 21.81611561 S 22.64406570 53.25825179 18.53901489 N 23.47734585 50.99527835 22.53951721 C 22.73880962 52.10328065 22.79744840 S 22.25876098 53.21635295 21.46857945 C 22.92116331 52.53358739 19.99326220 N 23.66717625 51.38703049 20.13670443 C 24.23639175 50.64341126 19.00291022 C 25.12622320 49.59573013 19.69775390 N 24.57982580 49.57979476 21.04894842 C 23.86811459 50.69950504 21.33203560 H 24.78738873 51.32265321 18.34448541 H 23.42300452 50.18946302 18.41856713 H 26.18504020 49.90039600 19.69846016 S 22.20380372 52.56081272 24.28446401 NAME = C21H20O5:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H20O5/c1-24-20(22)16-11-7-6-10-15-13-26-18(14-8-4-3-5-9-14)12-17(15)19(16)21(23)25-2/h3-5,8-9,11-13H,6-7,10H2,1-2H3/b16-11+,19-17+ # SMILES : COC(=O)C1=C2C=C(OC=C2CCCC=C1C(=O)OC)c1ccccc1 # Smarts: Unknown # Reference code: HAMDUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.66148508 32.30780377 38.12055176 C 46.76140877 31.76600245 38.96466235 H 45.47342640 33.70363606 36.46377049 H 46.49066177 34.29349990 37.78425842 H 44.86222095 32.73995060 38.73835230 H 45.21722398 31.50735718 37.51052067 H 47.01389506 32.28991726 39.88990488 C 46.60798391 28.76793443 32.61251993 C 45.92507323 28.35920808 30.31546648 C 46.08755333 26.98574744 30.49978077 C 46.51753071 26.50304293 31.73906945 C 46.77894068 27.38186246 32.78490299 H 45.59271024 28.74584304 29.35212126 H 45.88643671 26.29425136 29.68187817 H 46.65986691 25.43310860 31.88935330 O 47.60428274 27.49328857 36.98542816 O 47.16175754 28.26678640 39.06267446 C 47.41405427 28.45004286 37.72655973 C 47.25821720 26.91104459 39.52112294 H 46.88624589 28.33157852 35.30287997 H 46.51570069 26.27403446 39.02359570 H 48.25898603 26.50426720 39.32404857 H 47.06624786 26.95443486 40.59722059 H 47.13550216 26.99077412 33.73701548 C 46.18384876 29.24485493 31.35953488 H 46.05166115 30.31449649 31.21005028 O 46.98193055 31.00281673 33.30084216 O 48.84840050 30.88936207 40.65690399 O 49.71854707 29.79370489 38.87205661 C 46.86747426 29.69891706 33.71575962 C 46.98386201 29.37489455 35.02790715 C 47.24924310 30.32519553 36.08408276 C 47.31384234 31.70884893 35.59609497 C 47.18195763 31.93455363 34.26460853 C 47.50856039 32.94673135 36.44151849 C 47.58457320 30.76337224 38.59309164 C 47.41428536 29.89628300 37.40226722 C 48.74190045 30.50043860 39.50924587 C 50.85900971 29.46894392 39.68404022 H 47.24004626 32.92970836 33.82745682 H 47.83141661 33.76595554 35.78307770 H 48.32857090 32.78634570 37.15266596 H 51.53006285 28.90300772 39.03163115 H 50.55746038 28.86186906 40.54755746 H 51.35124410 30.37953272 40.04842705 NAME = C20H18BrNO:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H18BrNO/c1-13-9-10-18-16(11-13)15-6-4-8-19(23)20(15)22(18)12-14-5-2-3-7-17(14)21/h2-3,5,7,9-11H,4,6,8,12H2,1H3 # SMILES : Cc1ccc2c(c1)c1CCCC(=O)c1n2Cc1ccccc1Br # Smarts: Unknown # Reference code: HAMMEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.40879504 5.52802827 22.07878779 C 7.11588507 5.72105907 20.71443834 H 6.58280287 4.95074868 20.15451172 C 8.18898411 7.88946709 20.83220776 H 8.48067947 8.81217672 20.32797587 C 8.49758769 7.73674804 22.17530051 C 8.10930529 6.54208638 22.79590485 C 7.20444378 7.13718939 18.62677828 H 6.67031650 6.28845300 18.18237175 H 6.58382384 8.03450828 18.48721609 H 8.12731930 7.29238009 18.04882245 C 7.50278420 6.89623688 20.08374949 C 7.69867098 4.86520383 24.22565174 C 7.62288053 4.06244752 25.43927487 C 6.84967616 2.75580415 25.27295974 H 7.22034371 2.06093236 26.03750420 H 5.79800830 2.97505260 25.53298049 C 6.92569649 2.15541263 23.86447373 H 7.96513662 1.85551878 23.65731416 H 6.31635016 1.24191093 23.81223470 C 6.47585645 3.16024785 22.79531980 H 5.38020402 3.29744247 22.84814698 C 7.16024127 4.47233104 22.99955433 C 6.63945889 8.01570556 25.46675542 H 6.20500670 7.20936285 24.87644037 N 8.28647852 6.12225837 24.09466949 O 8.10147014 4.39124748 26.52705882 C 5.81806334 9.01537923 25.98326476 H 4.74513618 8.98299433 25.79690359 C 6.37039660 10.05293068 26.73360043 H 5.73857269 10.84182920 27.14063356 H 9.01298105 8.52537541 22.72202824 C 8.90975073 6.91704839 25.13859579 H 9.18261040 6.23231834 25.95239548 H 9.83970994 7.34859277 24.74179704 C 8.02329693 8.01924211 25.68235679 Br 10.42848327 9.15737967 26.79937470 C 7.74490555 10.08327668 26.96579804 H 8.19477383 10.88440722 27.54925544 C 8.54838115 9.07242943 26.44208261 NAME = C24H20O3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C24H20O3/c1-15-11-13-16(14-12-15)21-17-7-4-5-8-18(17)24(25)23(21)22-19(26-2)9-6-10-20(22)27-3/h4-14H,1-3H3 # SMILES : COc1cccc(c1C1=C(c2ccc(cc2)C)c2c(C1=O)cccc2)OC # Smarts: Unknown # Reference code: HASLOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.17595035 38.06687312 61.94030941 C 45.97387066 38.17570615 64.39782275 H 46.75919475 38.21129190 65.16853760 H 46.02904900 37.18930928 63.92043452 H 45.00935862 38.25195476 64.91699388 C 47.69895660 43.84536356 58.94544741 C 46.25856962 44.24139299 59.08607727 C 48.69788289 44.37878247 58.15408018 H 48.48358017 45.20999542 57.48156585 H 41.42160495 41.48200357 60.61423757 C 43.26053026 39.95994561 59.78569590 H 42.93385282 39.65977833 60.79374088 H 43.94352284 39.20288959 59.38732335 H 42.38385016 40.04172400 59.12341754 O 44.00972455 41.16756947 59.82340728 O 45.66502856 45.08583271 58.43585450 C 45.69247421 43.33870719 60.14872579 C 46.67185925 42.47042938 60.55020283 C 47.93701076 42.77733803 59.82709513 C 44.28385103 43.37951226 60.55304399 C 43.43033393 42.26893871 60.38158428 C 42.08081493 42.33526977 60.75086744 C 41.57864551 43.52331954 61.27779148 H 40.52599173 43.57955416 61.55512582 C 42.39115896 44.63972571 61.46038125 H 41.97625956 45.55015706 61.88491104 C 43.74456081 44.55792562 61.10826453 C 44.15631336 46.83959653 61.68924044 H 43.43776601 47.22018344 60.94711932 H 45.03204313 47.49558780 61.71518821 H 43.68516265 46.82583096 62.68538577 C 46.52911441 41.39577930 61.53521287 C 47.00802639 40.10176393 61.26938605 H 47.50052958 39.89559013 60.31937997 C 46.15162748 39.28544073 63.39708632 C 45.68428068 40.58100317 63.66425085 H 45.16815837 40.78140903 64.60483473 C 45.86313166 41.61596233 62.75330640 H 45.48775453 42.61251491 62.98205059 O 44.64872552 45.55684414 61.32091665 C 49.98726662 43.82410543 58.24791283 H 50.79636521 44.21922583 57.63408662 C 50.23598966 42.77494554 59.13041611 H 51.24182027 42.36042138 59.20196206 C 49.21342671 42.24082240 59.93718703 H 49.43351378 41.43322953 60.63483055 NAME = C23H16O6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H16O6/c1-11(24)17-12(2)29-23(28)16-10-6-5-9-15(16)21(27)22(17,23)18-19(25)13-7-3-4-8-14(13)20(18)26/h3-10,18,28H,1-2H3/t22-,23-/m1/s1 # SMILES : CC(=O)C1=C(C)O[C@]2([C@]1(C1C(=O)c3c(C1=O)cccc3)C(=O)c1c2cccc1)O # Smarts: Unknown # Reference code: HATPIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.66887433 28.24828941 35.90790853 H 28.94977991 29.69518181 34.91166084 H 28.52032020 29.87362001 36.62169248 O 32.64488969 29.96137194 33.66419516 C 34.93734975 29.20116792 33.63066617 C 35.24959546 29.06607008 32.27905032 H 34.52544023 29.34713013 31.51482202 C 36.50724614 28.56164700 31.94680404 H 36.78366212 28.44359273 30.89893979 C 37.42811520 28.19828292 32.94408103 H 38.40249159 27.80652746 32.65181129 O 33.07620480 27.15163903 35.79578766 H 33.55741531 26.45556971 36.27050707 C 32.81299560 29.45427036 36.73099812 C 33.26391200 29.72654624 38.20912102 C 32.99570438 28.49308674 38.98932747 C 33.19532118 28.27901411 40.35435280 H 33.56881774 29.08740247 40.98243674 C 32.91157207 27.01763854 40.87164929 H 33.05742932 26.81877941 41.93322386 C 32.43557778 25.99321271 40.03832001 H 32.21466297 25.01484504 40.46507063 C 32.23655994 26.21054537 38.67345445 H 31.84936894 25.41611010 38.03441648 C 32.53295847 27.47274241 38.16053050 C 32.40265731 27.94405483 36.73134041 O 35.69048339 28.64288721 37.03013147 C 33.94331327 29.81498689 35.76045455 C 33.67607723 29.69582614 34.25362921 C 37.11105975 28.32979616 34.29631719 H 37.81533219 28.04780782 35.07868156 C 35.85520136 28.83848419 34.62465008 C 35.24789324 29.04567636 35.96658882 O 30.98935812 27.91958744 36.35889423 C 30.53212686 29.19409586 36.26436230 C 31.48947715 30.14971087 36.45372230 O 33.72793395 30.76349711 38.62963413 H 34.14416010 30.89032642 35.94939686 O 32.41254836 32.29376399 36.23485593 C 31.39422873 31.60015205 36.27084717 C 30.03905815 32.26418973 36.10569035 H 30.19135357 33.34761312 36.11982567 H 29.33889743 31.98224560 36.90331832 H 29.58379142 31.98568488 35.14460667 NAME = C19H13ClN2O6:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H13ClN2O6/c1-2-28-19(25)10-7-8-13(14(9-10)22(26)27)21-16-15(20)17(23)11-5-3-4-6-12(11)18(16)24/h3-9,21H,2H2,1H3 # SMILES : CCOC(=O)c1ccc(c(c1)N(=O)=O)NC1=C(Cl)C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: HATTOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.91269274 22.28054806 30.74602965 C 24.21100188 21.27551056 31.42144507 C 23.56396672 21.56756511 32.61957910 C 23.62066709 22.86106196 33.14891229 C 24.32595404 23.86320788 32.48399412 C 24.97450762 23.57918771 31.27969353 H 24.18119666 20.27694868 30.98745304 H 23.01259312 20.78739544 33.14354817 H 23.11486011 23.08714269 34.08739608 H 24.39441389 24.87399225 32.88374214 H 24.91287216 28.27993676 21.48079782 N 26.73828465 22.66971927 27.50994824 C 26.89731481 23.34928368 26.32077052 C 26.20644024 24.55035041 26.05649641 C 26.34736630 25.21495354 24.85209341 C 27.19401673 24.71439476 23.84796086 C 27.87554054 23.52288443 24.07849534 C 27.72421043 22.84017491 25.28074702 N 28.45885530 21.57870828 25.41788582 O 29.41176464 21.37582150 24.66960478 O 28.06863375 20.76733831 26.27915902 C 27.38668356 25.38752282 22.53347336 O 28.08936639 24.95766275 21.63790178 H 26.86377652 21.65045136 27.43842752 H 25.52296913 24.93638498 26.80833837 H 28.52938700 23.11288543 23.31191958 Cl 27.46707605 25.52368964 28.69880308 C 26.24692939 23.09360124 28.71599971 C 25.57176357 21.97167360 29.46169492 C 25.75870090 24.65670593 30.60588760 O 25.86349409 25.77459800 31.10205457 C 26.42055916 24.31255965 29.32871487 O 26.68151294 26.54396734 22.45592587 C 26.81118255 27.27137635 21.20510420 C 25.97002223 28.52384714 21.31478965 H 25.78665043 26.13009960 24.67441182 H 26.48113686 26.61742069 20.38572848 H 27.87441494 27.49579014 21.04112151 H 26.04438531 29.10005240 20.38310752 H 26.31330774 29.16248489 22.13867535 NAME = C15H20O5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H20O5/c1-12(2)4-6-7(9(12)17)13(3)14(5-19-14)10(18)11-15(13,20-11)8(6)16/h6-9,11,16-17H,4-5H2,1-3H3/t6-,7-,8-,9+,11+,13+,14-,15+/m0/s1 # SMILES : O[C@H]1[C@H]2CC([C@@H]([C@H]2[C@]2([C@]31O[C@@H]3C(=O)[C@]12CO1)C)O)(C)C # Smarts: Unknown # Reference code: HAVMIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.12152538 19.39806054 29.23870892 C 33.72103275 19.07732483 27.89519065 C 33.83436396 21.56312657 28.21564089 C 34.23883654 20.38695573 27.30760307 C 33.22547861 20.85862328 29.43878543 C 34.42541835 20.50280456 25.84706382 H 32.36242110 18.75616858 29.68785584 H 32.15978528 21.78221619 26.84491433 H 30.66893264 21.72638053 28.59462485 H 34.18986038 19.64070913 25.21678440 H 34.32036209 21.49822931 25.40487339 O 34.09051013 19.98118752 30.15706119 C 32.17954512 21.72628262 30.10133521 H 33.32543183 22.27028127 31.58768974 H 31.46118779 21.13535661 30.69356437 O 33.14550353 23.82747000 25.89392801 C 32.57549622 22.33286905 27.70100410 C 32.72703263 23.78800923 27.26182440 C 31.35624564 24.45616659 27.58421893 C 31.06168674 23.83570869 28.96990027 C 31.51911225 22.36796785 28.86324280 C 35.04515412 22.42720678 28.57558927 C 30.28295520 24.06711027 26.55497232 C 31.48166358 25.98061497 27.64979836 H 33.41774864 24.73396973 25.68507181 H 33.48333648 24.29058771 27.88944389 H 31.65073648 24.34947458 29.74158244 H 30.00411798 23.93238077 29.25016634 H 34.77287650 23.21695143 29.28463555 H 29.32419841 24.53848506 26.81195386 H 30.56596882 24.39566215 25.54670714 H 30.11674924 22.98246014 26.50790108 H 30.53632825 26.44437575 27.96507676 H 32.25943458 26.28586164 28.36485992 H 31.73432857 26.40659508 26.66634618 O 32.78353822 22.73012369 30.92651182 O 35.54785639 20.32872991 26.71573594 H 35.82054787 21.80323589 29.03593068 H 35.47901865 22.88344326 27.67685149 NAME = C20H18N8:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H18N8/c1-6-17(19(25-12-2-8-21-25)26-13-3-9-22-26)16-18(7-1)20(27-14-4-10-23-27)28-15-5-11-24-28/h1-16,19-20H # SMILES : c1cc(cc(c1)C(n1cccn1)n1cccn1)C(n1cccn1)n1cccn1 # Smarts: Unknown # Reference code: NAKFIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.31522194 31.17376994 20.49471715 C 23.60393330 34.56717710 19.20628313 C 22.62737163 33.56922202 19.14041189 H 22.45588379 33.04797956 18.20020577 C 21.86162336 33.24510623 20.26012246 C 22.09455639 33.91014105 21.46805875 C 23.08053212 34.89108069 21.54018123 H 23.25243999 35.41533359 22.47972192 C 23.83511511 35.22539702 20.41534742 H 24.58492932 36.01181487 20.47751763 C 22.55015772 35.30297352 16.33464938 H 22.09363862 36.07423345 16.94290562 C 22.21701973 34.76257787 15.10721560 H 21.36753121 35.02552535 14.48860638 C 23.22258295 33.80522985 14.84939592 H 23.33340371 33.14883702 13.99222725 C 19.74251739 32.65509873 17.95274245 H 19.43040969 33.64982501 18.24695499 C 19.60459612 31.94206247 16.77694389 H 19.12918768 32.27826776 15.86361883 C 20.21949816 30.69755494 17.03516013 C 18.00862737 33.27644423 21.90985674 H 17.27282110 34.06016881 22.05992338 N 24.12160028 33.75063001 15.83586195 N 23.69192574 34.67363841 16.73299692 N 20.70383504 30.63073020 18.27853277 N 20.40093854 31.83666958 18.82201906 N 18.98151399 33.45450771 21.01162484 N 19.71270934 32.31847645 21.07641029 H 21.49400078 33.67653235 22.34613299 C 19.21899899 31.42949058 21.98461837 H 19.68511974 30.46349168 22.14248576 C 18.10927693 32.02426471 22.55476656 H 17.46918376 31.61198294 23.32510293 H 20.33440253 29.84504730 16.37342999 C 24.44441730 34.84880848 17.96569499 H 25.24576567 34.10102338 17.88923220 C 26.44959598 36.37482058 17.89741008 H 27.15803252 35.56169411 17.78696210 C 26.61760922 37.74590774 17.94771047 H 27.55081522 38.29301556 17.89441701 C 25.30836540 38.25781443 18.07909878 H 24.98763191 39.29231825 18.15022294 N 24.39357969 37.28435847 18.11512182 N 25.11066937 36.14301625 18.00652841 NAME = C15H26O:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H26O/c1-13(2)11-7-5-8-14(3)9-6-10-15(4,16-13)12(11)14/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15+/m0/s1 # SMILES : C[C@]12CCC[C@H]3[C@H]2[C@](CCC1)(C)OC3(C)C # Smarts: Unknown # Reference code: HAZKAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.54553937 25.64317718 27.38866105 H 18.33923562 26.74228444 26.02359435 H 17.77845745 27.22135560 27.63061763 C 22.77766597 23.37124875 26.39937449 H 23.63375468 23.12369919 25.75779495 H 21.85946707 23.09665044 25.86523942 H 22.84271217 22.75789688 27.31034679 H 21.69738844 27.70746209 23.74880854 H 20.91451366 25.16635417 23.76914388 O 22.67874803 25.64164181 25.50596325 C 20.05718108 28.73635250 26.71553292 H 20.86926481 29.29474963 27.21104308 H 19.13909266 29.32603690 26.86733306 C 20.36787351 28.64874818 25.20463508 H 20.53830331 29.66494008 24.81992741 H 19.47911964 28.28126286 24.66749360 C 21.58478766 27.76390767 24.84195329 H 22.51032769 28.20701416 25.24069427 C 21.42537921 26.37233334 25.46534444 C 21.17471091 26.58979697 26.95349429 H 22.01116808 27.25710427 27.24502964 C 21.51873105 25.25854326 27.59151384 H 20.72575483 24.51958804 27.38376426 C 21.62151496 25.42379996 29.10904284 H 22.50327302 26.03466007 29.35952322 H 21.75707322 24.45382096 29.61133084 C 20.36220450 26.13185887 29.64811423 H 20.46965508 26.29794310 30.73025343 H 19.48977990 25.46848620 29.53165147 C 20.08975994 27.48010858 28.95359683 H 20.93125329 28.16190138 29.16506344 H 19.19219099 27.95078688 29.38476656 C 19.93543731 27.35680939 27.41571867 C 22.77751113 24.85908605 26.75248378 C 24.11060986 25.25208303 27.39168948 H 24.12317075 26.31147841 27.67878879 H 24.91562051 25.09690249 26.66179690 H 24.33010819 24.64429279 28.28038098 C 20.41210362 25.52753072 24.67565622 H 20.06404714 24.65236681 25.23823667 H 19.52867706 26.10035824 24.36856896 NAME = C10H14N2O7:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(OC)c(=O)[nH]c1=O # Smarts: Unknown # Reference code: MXURID01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.97246637 26.36320201 24.43497537 H 31.01603020 26.49446713 26.61535509 C 31.14242909 30.05344061 28.01951254 H 30.92424706 30.00854373 26.93965480 H 30.25994270 30.40948175 28.55905280 H 31.41390778 29.04431429 28.37030773 C 35.28086524 28.36632642 25.52859087 C 35.95707390 27.21950665 26.31467514 O 36.94302274 26.55335831 25.52622429 C 34.80499743 26.22233593 26.51833272 O 35.21933898 24.88731485 26.70863491 C 33.95569097 26.45012471 25.25050428 O 34.10123895 27.85319519 24.94357848 C 32.48746548 26.10456567 25.37586731 H 36.38610068 27.57791899 27.26032268 H 37.74179965 27.10354432 25.52009782 H 34.21676138 26.51574255 27.39916668 H 36.04937670 24.78952516 26.20554909 H 34.37465358 25.84618701 24.42461130 H 32.41818933 25.01324327 25.52514861 N 34.94873581 29.52230934 26.38971011 C 36.00560205 30.37170305 26.67438672 O 37.14973898 30.18273826 26.25996095 N 35.65399630 31.44386268 27.47702900 C 33.38334116 30.74396613 27.73767696 C 33.68168604 29.69429618 26.92354121 H 36.40913346 32.08883103 27.69778149 H 32.96063646 28.93805548 26.62502150 H 35.96306335 28.74736530 24.75606077 C 34.41137762 31.73578035 28.07161602 O 34.26814063 32.72009682 28.78101954 O 32.17432654 30.99309348 28.30077341 NAME = C20H19BrO2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H19BrO2/c1-10-13-6-7-14(10)18-16-9-8-15(17(13)18)19(16)23-20(22)11-2-4-12(21)5-3-11/h2-5,8-9,13-19H,1,6-7H2/t13-,14+,15+,16-,17-,18+,19- # SMILES : O=C(c1ccc(cc1)Br)O[C@@H]1[C@H]2C=C[C@@H]1[C@H]1[C@@H]2[C@@H]2CC[C@H]1C2=C # Smarts: Unknown # Reference code: HECHUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.44267943 18.24739087 26.78849259 H 29.61892542 16.13442703 27.83166491 H 29.31546781 17.33059903 29.10746004 H 31.23699560 15.06660503 29.15991467 H 28.36985862 21.08740232 33.69064521 O 32.04233662 20.84151372 30.62831333 C 32.07986889 20.27724971 28.23288723 C 31.33844141 18.98200262 28.71472596 C 30.93003613 17.88799260 27.70201809 C 31.18294036 16.13673743 29.39546927 C 32.50326617 16.84953312 28.98946177 C 32.42512005 18.26718775 29.60014097 C 33.64955880 19.24052041 29.50665871 C 34.15888605 19.28271329 28.08546820 C 33.23078224 19.89563707 27.33088549 C 32.90600828 20.60486231 29.49645410 C 32.19612688 17.07219001 27.52083095 C 32.73650108 16.53663855 26.42832353 H 31.41402316 21.06648934 27.86736903 H 30.46718335 19.29095264 29.30808715 H 30.98010775 16.23547808 30.47071350 H 33.41416961 16.28581494 29.22060861 H 32.11825561 18.20744334 30.65331817 H 34.40022592 19.10416504 30.29084825 H 35.07310255 18.80752005 27.73823642 H 33.23859585 20.01148545 26.24994951 H 33.61660446 15.89510985 26.48473870 H 32.33460764 16.74160153 25.43541672 O 33.81982146 21.60375193 31.82806976 C 32.63382396 21.34392590 31.74456644 C 31.64975576 21.53246856 32.84734020 C 30.29973285 21.17600496 32.72250451 C 29.41826977 21.36358039 33.78420631 C 32.10829445 22.08020566 34.05259681 H 33.58928139 21.45259897 29.37414737 H 29.93949064 20.74921736 31.78859099 H 33.16013330 22.35054119 34.13678186 Br 28.69792010 22.17361490 36.42818428 C 29.89780689 21.91292744 34.97392359 C 31.23795405 22.27479986 35.12052092 H 31.59281269 22.70150043 36.05653113 NAME = C10H8N4OS:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H8N4OS/c1-16-10-12-9-11-8(15)6-4-2-3-5-7(6)14(9)13-10/h2-5H,1H3,(H,11,12,13,15) # SMILES : CSc1nn2c(n1)[nH]c(=O)c1c2cccc1 # Smarts: Unknown # Reference code: PAWPUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.81932905 39.19082570 36.56834278 H 38.21567285 35.04886897 42.91114485 S 37.53091050 35.92467470 40.83648194 N 39.55182673 38.76097059 39.30803278 N 39.37420100 37.87429178 40.34441573 N 37.74969012 37.60026290 38.73396993 N 38.55385337 39.34488390 37.25400126 C 40.55069720 39.71594342 39.18575514 C 41.53888122 39.88547726 40.16222224 H 41.52665353 39.25083965 41.04534122 C 38.57298009 38.56772311 38.37748807 C 38.28625771 37.21351781 39.94132343 C 38.62072399 35.84815887 42.28060784 H 38.60839027 36.79558095 42.82978567 H 39.64572265 35.60221594 41.98351205 O 39.41122430 41.01045987 35.95058700 C 42.50713783 40.86316532 39.97060201 H 43.28007403 41.00147365 40.72632562 C 42.50214739 41.66989059 38.82277750 H 43.26878887 42.43155056 38.68894265 C 41.51868895 41.49561285 37.85854209 H 41.48556539 42.10452512 36.95602213 C 40.52794484 40.51831071 38.02199112 NAME = C19H23NO4(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H23NO4/c1-19(16(20-24-3)8-9-17(19)21)11-13-5-4-12-10-14(23-2)6-7-15(12)18(13)22/h6-7,10,13H,4-5,8-9,11H2,1-3H3/b20-16+/t13-,19+/m0/s1 # SMILES : CO/N=C/1\CCC(=O)[C@]1(C)C[C@@H]1CCc2c(C1=O)ccc(c2)OC # Smarts: Unknown # Reference code: HEGLUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.29260155 4.26223078 8.28708334 C 11.86672441 2.91156306 6.92186875 O 12.87363865 3.01975662 7.92647254 H 11.69272699 1.83920064 6.79243477 H 10.93038315 3.39769466 7.23686776 C 18.12742386 10.85427476 6.45686319 H 19.10418001 10.58770805 6.03675322 H 17.34007939 10.25490499 5.97446261 H 17.92702426 11.92280005 6.28724940 H 13.35015289 8.20743041 6.68253309 C 16.11705567 10.21560488 11.89888452 C 15.78847695 10.93611811 10.56678722 C 16.99802973 10.63578326 9.71198664 C 18.13012039 10.02884792 10.50867842 C 17.59709487 9.85176047 11.93553187 C 15.76193970 12.44848384 10.91512571 C 14.41145474 10.52804649 10.00464239 C 14.84898294 8.00439848 9.67481816 C 14.30842493 9.30178520 9.08612972 C 12.87137901 9.13191062 8.57381400 C 12.76587185 7.96974347 7.58998582 C 13.28873384 6.68849544 8.18507797 C 12.79892076 5.45448654 7.74476665 C 14.28690255 4.29979588 9.28337971 C 14.76818580 5.51759531 9.71669556 C 14.28343932 6.72762533 9.18086935 N 16.98609176 10.90220213 8.45835169 O 15.32904130 10.07568884 12.80976454 O 18.21785221 10.56205025 7.84852864 O 15.76209939 8.01031533 10.50235569 H 18.41701108 9.07405254 10.04760780 H 15.62379367 13.03292662 9.99640211 H 13.74777128 10.39612251 10.87498442 H 14.01233389 11.37745755 9.43038552 H 14.95724167 9.49229397 8.20792359 H 12.19488467 8.95676159 9.42656468 H 12.54075854 10.06531216 8.09533784 H 11.72778624 7.82902819 7.25590844 H 12.02434033 5.44046301 6.97960897 H 14.65202196 3.35949217 9.69406212 H 15.53656038 5.57267828 10.48699622 H 14.93822485 12.65638396 11.61123916 H 16.69916459 12.77311200 11.38804904 H 19.01894859 10.67370853 10.45209846 H 17.70124088 8.83207278 12.32226727 H 18.08908160 10.52139197 12.65714961 NAME = C18H25N3O2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H25N3O2/c1-5-21(6-2)18(23)16(11-13(3)4)20-17(22)15-9-7-14(12-19)8-10-15/h7-10,13,16H,5-6,11H2,1-4H3,(H,20,22)/t16-/m1/s1 # SMILES : CCN(C(=O)[C@H](NC(=O)c1ccc(cc1)C#N)CC(C)C)CC # Smarts: Unknown # Reference code: HEJNOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.57606753 41.35736057 33.93254781 N 29.84717354 42.93854583 33.48579675 C 32.28210882 42.92607151 33.99845829 H 32.46656885 43.27774860 32.97627531 C 30.86716405 42.34720459 34.16585898 C 28.48860995 42.42242020 33.68847477 H 27.95300609 42.50729069 32.73214092 C 27.73876955 43.15755407 34.79860209 H 26.72069702 42.75839440 34.90063466 H 28.25444115 43.02814036 35.75821439 H 27.65820104 44.23354616 34.59039253 C 30.02002911 44.02168992 32.51381972 H 29.11926941 44.65035621 32.56682898 H 30.85047253 44.66656179 32.82422453 C 30.23738950 43.52580947 31.08338834 H 30.30953719 44.37591581 30.39183487 H 31.16480008 42.94346487 31.00416637 H 29.40741264 42.88862016 30.75054490 C 32.49158447 44.07848570 35.00757191 H 31.65940532 44.79660490 34.91140593 O 34.54254917 42.29933507 32.43674184 N 37.93252117 35.83530652 34.44047177 C 35.00600716 39.66157696 34.91418769 H 34.43152970 40.06704923 35.74664921 C 35.75824244 38.51046013 35.11895683 H 35.75841805 38.01329889 36.08740898 C 36.53240675 37.98591085 34.07003044 C 36.55127412 38.63470605 32.82214913 H 37.15664517 38.22643236 32.01460497 C 35.80263877 39.78844030 32.63404085 H 35.81390161 40.31721990 31.68216358 C 35.01465734 40.30784245 33.66974811 C 34.23766980 41.56413898 33.38003395 C 37.30348570 36.80184080 34.27445844 N 33.20510543 41.82945445 34.22946615 H 32.81460350 41.09549680 34.82054891 H 32.40826248 43.64964356 36.01845921 C 33.82375053 44.83189365 34.86506811 H 34.63641113 44.08689846 34.89454248 C 33.92292972 45.58481290 33.53346642 H 34.86758708 46.14192290 33.47077335 H 33.89605666 44.90118667 32.67520268 H 33.10360538 46.31440503 33.43149022 C 34.01341214 45.78158606 36.05390734 H 34.97797821 46.30384831 35.99313873 H 33.98338315 45.24166713 37.01073010 H 33.22347214 46.54816123 36.07864458 NAME = C6H9N2S2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H9N2S2/c1-7-3-4-8(2)5(7)6(9)10/h3-5H,1-2H3 # SMILES : CN1C=CN([C@H]1C(=S)[S])C # Smarts: Unknown # Reference code: KAPCUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.24006692 22.49217844 20.99577912 H 24.31554095 22.29335840 20.98912902 H 22.85291487 22.51171548 19.96949983 S 20.08892402 22.63765621 23.25880664 N 23.00674353 23.77683409 21.63931253 N 21.95657688 25.46208223 22.53418110 C 20.50462512 23.49787311 21.87867730 C 23.95518555 24.74345970 21.92520346 C 23.29904895 25.79566529 22.48813690 C 21.78307311 24.22307844 22.01339758 C 20.87807377 26.26772072 23.08800485 H 23.66872495 26.74302275 22.85614747 H 22.72321734 21.70693234 21.55900198 H 21.24982419 27.28214228 23.25791912 H 20.53058643 25.82962625 24.03180247 H 20.04466657 26.29437251 22.37683999 H 25.00463971 24.60143954 21.70599541 NAME = C20H20N2O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H20N2O/c1-20(2)11-16(10-17(12-20)18(13-21)14-22)5-4-15-6-8-19(23-3)9-7-15/h4-10H,11-12H2,1-3H3/b5-4+ # SMILES : N#CC(=C1C=C(/C=C/c2ccc(cc2)OC)CC(C1)(C)C)C#N # Smarts: Unknown # Reference code: HEPJOC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.60958114 22.88004874 33.35708471 H 28.31138390 23.03025741 31.71614652 C 33.94068269 32.67167136 29.60389002 C 33.47137852 32.93530241 28.20064170 H 34.22943897 33.50131307 27.64170568 H 32.58549845 33.59321816 28.25976354 C 33.08958351 31.64834153 27.44070305 C 32.08006338 30.85556594 28.29837017 H 31.10201910 31.36912552 28.27638198 H 31.91136532 29.87208353 27.83537434 C 32.49260952 30.68576268 29.73831397 C 33.38408896 31.56898036 30.30712480 C 32.43451424 32.02752401 26.10559692 H 32.13062025 31.13017104 25.54776470 H 33.13117207 32.59296747 25.47106312 H 31.54009110 32.64815675 26.25941397 C 34.34518801 30.80002802 27.16745539 H 34.08460145 29.89370525 26.60316026 H 34.84379444 30.48618671 28.09371669 C 31.05455384 28.69082260 30.13740905 H 30.69261849 28.73488016 29.10693978 C 29.56075934 26.74582441 30.32191801 H 29.29220374 26.90438128 29.27621846 O 28.81418837 24.48553028 33.13897507 H 33.68373550 31.41620503 31.34538554 C 31.96155425 29.62428691 30.54362588 H 32.32687382 29.59862239 31.57336639 C 30.48815786 27.61700625 30.92459612 C 28.97556890 25.68988292 31.01384314 H 28.26440123 25.04394879 30.50404898 C 29.31446437 25.47809369 32.35782791 C 30.23911048 26.33618764 32.98380538 H 30.48902738 26.15559342 34.02847700 C 30.81033218 27.37942663 32.28259003 H 31.52165579 28.02516567 32.79628629 H 26.96510796 24.10952767 32.22538137 N 35.88861519 35.52002273 28.92051231 C 34.87729070 33.50963099 30.20008857 C 35.43647843 34.61486734 29.50300718 H 35.07346745 31.36744663 26.57184291 N 35.66219175 33.12020951 32.63706595 C 35.31522340 33.30626777 31.53863942 NAME = C10H27ISSi3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C10H27ISSi3/c1-13(2,3)10(12-11,14(4,5)6)15(7,8)9/h1-9H3 # SMILES : ISC([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C # Smarts: Unknown # Reference code: HEQNIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.72819862 20.58250751 30.26780591 C 35.04775401 23.88938833 30.09915245 H 34.02746853 23.60658598 29.81311090 C 32.33182990 24.35214818 32.44554927 H 32.75019613 24.78058911 31.52732283 H 32.49487239 25.06782586 33.26133559 H 31.24460542 24.26192933 32.30371040 C 32.42354994 21.46194109 31.48086358 H 31.32593176 21.41305260 31.53261348 H 32.80860255 20.44550682 31.63449671 H 32.69095929 21.78843115 30.46844710 C 32.17334893 22.03617300 34.41717254 H 31.08683484 22.11459185 34.26094637 H 32.42921764 22.62559674 35.30373046 H 32.40513318 20.98505170 34.62860561 C 34.55172505 24.42925241 35.57947396 H 34.45859810 23.55631919 36.23543704 H 33.54556057 24.77115950 35.30764851 H 34.70361864 26.01127215 32.72953800 H 36.18578049 21.08932555 29.39083857 H 35.65388307 23.91180188 29.18106552 I 35.36673372 20.61506560 35.94434340 S 35.48236052 20.97365331 33.52111644 Si 35.84618562 22.63268459 31.26057897 Si 35.64777840 24.09347174 34.07686059 C 34.94294905 22.64057589 32.99998861 C 37.68666581 23.02289021 31.38797127 H 38.19314553 22.35665057 32.09683689 H 37.90113470 24.06015103 31.66965456 H 38.12679649 22.85173697 30.39432990 C 35.75032552 20.95423275 30.39290496 H 36.33761932 20.18151424 30.90436910 H 35.02407856 24.90432690 30.51015237 H 35.02972113 25.23511375 36.15676340 C 37.39475692 23.73263576 34.70049577 H 38.15448605 24.18621806 34.05224531 H 37.60431688 22.65857415 34.76988848 H 37.51241713 24.15886273 35.70635002 C 35.68791352 25.72345706 33.11779441 H 36.40128134 25.72187989 32.28473470 H 36.00804759 26.50830646 33.81955159 NAME = C21H13N:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C21H13N/c1-3-7-17-14(5-1)9-10-15-11-12-19-21(20(15)17)18-8-4-2-6-16(18)13-22-19/h1-13H # SMILES : c1ccc2c(c1)c1c(nc2)ccc2c1c1ccccc1cc2 # Smarts: Unknown # Reference code: NAKKUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.05729525 35.83978889 37.91939842 H 15.56402702 34.90379865 37.63468330 H 14.33257467 35.61880906 42.19578871 H 14.64463489 34.69770298 39.90136186 C 16.43942523 37.98839350 40.93452696 C 15.59825409 37.34367068 41.82131522 C 14.97679301 36.12562556 41.47792472 N 16.61188006 36.53341565 36.96200512 C 17.73821097 38.49290532 36.22617760 C 16.70351543 37.44772200 39.65177623 C 15.98828732 36.27133838 39.27876683 C 17.53924812 38.07736716 38.64856287 C 17.29723122 37.67781856 37.30285394 H 16.89014679 38.93492168 41.22183679 H 17.49702581 38.16241729 35.21688818 H 15.40663454 37.79120218 42.79660526 C 18.38313249 39.67203648 36.47749894 C 19.52375287 41.21225403 38.03057772 C 20.01877850 41.51381412 39.26561201 C 20.62570055 40.77693940 41.54240059 C 20.69333742 39.79259665 42.50693438 C 20.09275595 38.54228119 42.26146694 C 19.37838925 38.32414211 41.09928573 C 18.48909000 39.13815855 38.88345754 C 18.78923650 40.00987441 37.79878827 C 19.22231299 39.33760643 40.12143320 C 19.93555816 40.56221845 40.32496203 H 18.94308811 37.34338784 40.92371607 H 21.13768456 41.72935588 41.68781664 H 19.67627584 41.89091533 37.19027386 H 20.20100258 37.73495088 42.98557455 H 21.23925321 39.96588767 43.43405672 H 18.64805915 40.34758436 35.66318578 H 20.55103379 42.44962724 39.44071816 NAME = C24H21NO:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C24H21NO/c1-15-14-21(17-8-4-3-5-9-17)18-12-13-25-23(22(18)16(15)2)19-10-6-7-11-20(19)24(25)26/h3-11,14,23H,12-13H2,1-2H3/t23-/m0/s1 # SMILES : Cc1cc(c2ccccc2)c2c(c1C)[C@@H]1c3ccccc3C(=O)N1CC2 # Smarts: Unknown # Reference code: HESZOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.93585867 24.76505801 36.52069554 C 19.77202189 23.65947690 35.67985990 C 19.94443262 23.76609417 34.29407202 C 20.30059914 24.98726624 33.72381010 C 20.46581023 26.08141621 34.56896675 H 19.51140906 22.69444217 36.11488851 H 19.80936542 22.88681689 33.66454286 H 20.46109427 25.09907941 32.65164353 C 19.69581308 26.57205347 39.34977625 H 19.80899019 24.64680298 37.59387137 H 21.33466676 25.48052901 41.43492584 H 19.65231795 25.52175922 39.67568296 C 20.92948203 27.44630026 34.22569394 C 21.78770560 29.28589097 35.60865272 C 23.07485692 28.74588098 36.23339196 N 20.89395543 28.16450787 35.41373916 O 21.31931631 27.87458225 33.14451503 H 21.96969738 29.73199607 34.62389353 H 21.31519612 30.03950534 36.25644725 H 23.56549307 28.09665934 35.49067004 H 23.77950460 29.56262553 36.44151395 C 22.76981084 28.00661257 37.51978133 C 23.71111867 27.99369380 38.56799113 C 23.34024338 27.47508716 39.81084678 C 22.05292143 27.00570897 40.06355235 C 21.10553842 27.00129146 39.01888798 C 21.49225749 27.44525051 37.73577464 C 20.50201792 27.36380644 36.57481982 C 25.08707697 28.53160640 38.40018014 C 25.54867094 29.57090243 39.22318268 C 26.84596626 30.06676493 39.09031462 C 27.70822776 29.52789828 38.13443909 C 27.26426630 28.48858551 37.31423271 C 25.96658527 27.99644996 37.44542124 C 21.69963498 26.51850852 41.44400028 H 24.08097767 27.45220311 40.61191174 H 19.52449240 27.73843766 36.93277168 H 24.87399603 30.00089007 39.96431218 H 27.18262890 30.87980548 39.73389079 H 28.72180437 29.91449500 38.02959523 H 27.93354799 28.05514551 36.57088764 H 25.63101284 27.17537575 36.81149143 H 22.57293999 26.56014389 42.10524180 H 20.90488323 27.12625981 41.90321933 H 19.30448014 27.16718690 40.18814086 H 18.99409033 26.68301882 38.51879345 NAME = C12H16Se4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H16Se4/c1-7-8(2)14-11(13-7)5-6-12-15-9(3)10(4)16-12/h5-6,13,15H,1-4H3/b6-5+ # SMILES : CC1=C(C)[Se]C(=[Se]1)/C=C/C1=[Se]C(=C([Se]1)C)C # Smarts: Unknown # Reference code: NALSUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 143, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.94671395 13.27346278 22.92708279 H 9.02746178 13.38946611 21.41648610 C 10.37407311 15.03975938 21.76315400 C 10.26124029 16.37009466 21.93350116 C 9.17109546 17.10680777 22.65286388 H 8.59045312 14.40781039 22.80013842 H 8.65344573 17.80833266 21.98168042 H 9.57278248 17.69403714 23.49216489 H 8.42012870 16.41896233 23.05783323 Se 11.61432593 17.50766504 21.19722118 Se 16.61618384 16.24635579 18.05418309 Se 11.88093352 14.37050380 20.79534135 Se 16.34957625 19.38351703 18.45606292 C 12.64332939 16.08098168 20.46142896 C 15.58718038 17.67303915 18.78997531 C 13.80256201 16.24938974 19.76817027 C 14.42794776 17.50463109 19.48323400 H 14.29718498 15.34575776 19.39776004 H 13.93332479 18.40826307 19.85364423 C 17.85643666 18.71426145 17.48825027 C 17.96926948 17.38392617 17.31790311 C 19.05941431 16.64721306 16.59854039 H 19.64005664 19.34621044 16.45126585 H 19.57706403 15.94568817 17.26972384 H 18.65772728 16.05998370 15.75923938 H 19.81038107 17.33505850 16.19357103 C 18.79450252 19.77740936 16.99898991 H 18.28379581 20.48055805 16.32432147 H 19.20304798 20.36455472 17.83491817 NAME = C21H21ClN2O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H21ClN2O3/c1-27-13-15-9-6-12-24(15)20(26)21(14-7-3-2-4-8-14)16-10-5-11-17(22)18(16)23-19(21)25/h2-5,7-8,10-11,15H,6,9,12-13H2,1H3,(H,23,25)/t15-,21-/m0/s1 # SMILES : COC[C@@H]1CCCN1C(=O)[C@]1(c2ccccc2)C(=O)Nc2c1cccc2Cl # Smarts: Unknown # Reference code: HETTEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.71047442 25.99120932 27.22073996 C 33.60155023 27.80888688 27.06629173 C 32.27164095 27.44409160 26.87965418 Cl 31.82762679 25.76092638 26.88540852 C 31.31745178 28.44472151 26.67438953 H 30.27631301 28.16215300 26.52918778 H 35.98543193 27.65927250 22.34206312 C 35.47548510 29.24775104 27.28364185 C 31.70144695 29.78670869 26.64849247 H 30.94472672 30.55169399 26.48141901 C 33.04053669 30.15480879 26.83547374 H 33.34088648 31.20212695 26.81842290 C 33.98289310 29.16119979 27.05322625 C 35.78911817 28.61629692 22.83961336 H 34.86116345 29.02382138 22.41467632 C 35.64922620 28.44884172 24.35734809 H 34.61223914 28.24267591 24.65232503 C 35.77744153 31.75867711 23.50502930 H 34.81998609 31.37899599 23.09294581 H 35.55142732 32.33113962 24.42141681 H 35.49725266 34.35975880 23.10848442 H 34.70925436 33.46158711 21.77057383 C 35.85090557 29.74065689 28.68813275 C 34.87812348 30.03822422 29.64686265 H 33.82162108 29.95297954 29.39847738 C 35.24778311 30.45202312 30.92875367 H 34.47487125 30.68385144 31.66160464 C 35.89905100 27.74157472 27.24361938 O 37.02080694 27.27496994 27.24932861 H 36.28956238 27.63070359 24.71923709 C 36.14217991 30.15818107 26.19646837 O 36.61006157 31.24960344 26.51105166 N 36.11008583 29.74013072 24.89936407 C 36.71216448 30.59592230 23.85584636 H 37.64795802 31.02351801 24.23868295 C 36.93808864 29.62186385 22.69369761 H 37.90693750 29.11732520 22.81566021 H 36.94760633 30.14164625 21.72912749 O 36.43818082 32.57659854 22.55182651 C 35.68365353 33.72858562 22.22076767 H 36.26873331 34.30031210 21.49140374 C 37.57031817 30.26253189 30.31570548 C 37.20443948 29.85045482 29.03765175 H 37.97441518 29.61052610 28.30764457 C 36.59414772 30.56757846 31.26721425 H 36.88392374 30.89259815 32.26645402 H 38.62691305 30.34841373 30.56905192 NAME = C14H19N3O5:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C14H19N3O5/c1-9(15-13(19)22-14(2,3)4)12(18)16-10-6-5-7-11(8-10)17(20)21/h5-9H,1-4H3,(H,15,19)(H,16,18)/t9-/m1/s1 # SMILES : O=C(OC(C)(C)C)N[C@@H](C(=O)Nc1cccc(c1)N(=O)=O)C # Smarts: Unknown # Reference code: HEVZEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.71688239 18.91075189 28.85927542 N 30.44270898 17.58649693 24.80963869 N 29.74268053 16.59288981 22.10012941 O 30.37821912 18.00944863 20.50919147 O 28.52481119 16.38139570 25.26918181 O 31.78307486 17.61081417 22.29709763 C 30.43476056 18.59208522 25.78082367 C 29.51154181 16.60012910 24.57946626 C 29.85177840 15.77193625 23.30572129 H 30.90707498 15.46613254 23.38103052 C 30.73020991 17.43077206 21.67848817 C 31.21900027 19.07190901 19.89798678 C 30.39696154 19.46090808 18.66975345 H 30.25436778 18.59670584 18.00878771 H 30.91500521 20.24654487 18.10543997 C 31.35042665 20.25482369 20.85964956 H 31.95467434 19.99764637 21.73543100 C 32.57395797 18.49392642 19.48598353 H 33.17036879 18.20837278 20.35809516 H 33.13128247 19.24614936 18.91166712 H 32.43585872 17.61297469 18.84564566 C 28.96026955 14.54540629 23.19157662 H 29.06318580 13.91711414 24.08296872 H 29.23751179 13.95624404 22.30878638 H 28.87245321 16.58644944 21.58035653 H 31.17329927 17.65997751 24.08835672 C 29.48759603 18.66364416 26.81282795 H 28.69672296 17.92663412 26.90201589 C 31.44428604 19.57060612 25.70165460 H 32.17797312 19.51182646 24.89632408 H 29.41029186 19.83969110 18.96500606 H 30.36034340 20.59053081 21.19506823 H 31.83331692 21.09309318 20.34008769 O 28.67666217 20.72354735 29.61094846 N 28.58128034 19.78604336 28.81488156 C 29.58647296 19.71159771 27.72262285 C 31.51041290 20.60242255 26.63204745 H 32.29989410 21.34865451 26.55255253 C 30.57565842 20.68908103 27.66284508 H 30.59892762 21.48208227 28.40510545 NAME = C18H20BrN3O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H20BrN3O2/c1-12-11-16(24-18(23)14-6-8-15(19)9-7-14)13(2)22(21-12)17-5-3-4-10-20-17/h3-10,12-13,16,21H,11H2,1-2H3/t12-,13+,16+/m1/s1 # SMILES : C[C@@H]1C[C@H](OC(=O)c2ccc(cc2)Br)[C@@H](N(N1)c1ccccn1)C # Smarts: Unknown # Reference code: HEXSEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 76.46121020 88.49116560 82.25744384 H 77.28299987 88.55279969 81.54701255 H 74.57101494 88.14966686 77.58363869 C 76.57488786 87.37560739 77.65875678 H 76.29867943 86.52533644 77.02309547 H 76.54319575 87.04778734 78.70481605 H 77.61488348 87.65297887 77.43368924 C 72.92279648 87.19155823 74.60815831 C 72.93572110 87.51917344 73.25631550 H 72.19760995 87.10156127 72.57412500 C 73.93507148 88.39590578 72.81644512 H 73.99422284 88.68393306 71.76620332 N 73.80124453 87.66082357 75.50335219 Br 75.95888478 87.39573677 86.23737223 C 75.63635761 87.98608163 84.45709514 C 76.70196660 88.05882192 83.55917405 H 77.70554530 87.78070995 83.87488296 C 74.11245751 88.76540466 82.77389441 H 73.11130257 89.04340878 82.44709835 C 75.16677511 88.84803301 81.85462465 C 74.85415450 89.31119905 80.47357026 C 75.80000354 89.76393744 78.31560340 H 74.89200303 90.37886062 78.25124288 C 77.02709131 90.57444794 77.92258698 H 77.94292709 90.00419678 78.14983725 H 77.06530843 91.49657888 78.52095849 C 76.99060623 90.90840172 76.42050658 H 76.13755375 91.58038053 76.22913450 C 75.58835422 88.52379042 77.42167344 C 78.27378501 91.57717977 75.94376445 H 78.20750639 91.83542909 74.87960669 C 74.74700291 88.51374980 75.07240928 C 74.85652578 88.90363934 73.71783076 H 75.64498161 89.58670936 73.41514487 H 77.56734411 89.09651470 75.63152643 N 76.74406116 89.71272499 75.59897707 N 75.61096903 89.01287872 76.03766693 O 73.74067588 89.61083813 80.08593909 O 75.97356834 89.36076095 79.69910762 C 74.33942803 88.33588957 84.07757870 H 73.52138395 88.27161813 84.79226881 H 79.14134495 90.91407846 76.08309191 H 78.46622673 92.49497549 76.51352404 NAME = C22H20Br2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H20Br2/c1-13-14(2)22(18-7-11-20(24)12-8-18)16(4)15(3)21(13)17-5-9-19(23)10-6-17/h5-12H,1-4H3 # SMILES : Cc1c(C)c(c2ccc(cc2)Br)c(c(c1c1ccc(cc1)Br)C)C # Smarts: Unknown # Reference code: HEZZET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.40037602 27.27166463 23.97738061 C 36.41231814 27.16501482 25.36673091 H 37.13535093 26.52013702 25.86282349 C 35.48501636 27.89619206 26.10981493 C 34.54771243 28.73089064 25.48613730 C 34.56235111 28.81584435 24.08728809 H 33.84041568 29.46055523 23.58542674 C 35.48157284 28.09266989 23.32658404 H 35.48280547 28.16705107 22.24066845 C 33.55875927 29.51013373 26.29103026 C 32.31122503 28.93678224 26.60342423 H 29.48893609 28.78424091 26.78121978 C 31.95493955 27.54688465 26.13943163 H 31.05625688 27.55410468 25.50420715 H 32.76307526 27.08451183 25.56586016 H 31.72794767 26.88599557 26.98959207 H 35.48797549 27.81806416 27.19728927 C 31.37819038 29.67231422 27.36156870 C 30.04337084 29.05375118 27.69282076 H 29.41165538 29.72698091 28.27893252 H 30.16404496 28.12345319 28.26830406 H 29.77679090 32.66273584 26.89063165 C 33.88657601 30.80848577 26.72635222 C 35.22139555 31.42704882 26.39510017 H 35.85311101 30.75381909 25.80898840 H 35.10072142 32.35734681 25.81961687 Br 27.60186710 34.20373140 31.13892674 C 28.86439035 33.20913536 30.11054031 C 28.85244824 33.31578518 28.72119001 H 28.12941545 33.96066297 28.22509742 C 29.77975002 32.58460795 27.97810598 C 30.71705396 31.74990937 28.60178362 C 30.70241528 31.66495567 30.00063283 H 31.42435071 31.02024479 30.50249418 C 29.78319354 32.38813012 30.76133687 H 29.78196091 32.31374893 31.84725247 C 31.70600711 30.97066627 27.79689066 C 32.95354136 31.54401776 27.48449670 H 35.77583029 31.69655909 27.30670115 C 33.30982684 32.93391534 27.94848930 H 34.20850950 32.92669531 28.58371377 H 32.50169113 33.39628817 28.52206076 H 33.53681872 33.59480443 27.09832885 NAME = C17H18:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H18/c1-17(2)12-11-14(13-7-4-3-5-8-13)15-9-6-10-16(15)17/h3-10H,11-12H2,1-2H3 # SMILES : CC1(C)CCC(=C2C1=CC=C2)c1ccccc1 # Smarts: Unknown # Reference code: NAZDUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.02016521 39.23864548 46.54543397 H 30.30518323 39.64302473 48.25768916 H 30.19338455 37.95005330 47.76400157 C 32.08962209 38.93449431 47.21556179 C 32.54184215 40.35338029 46.83737707 C 32.44876505 37.96521170 46.06596217 C 32.22766720 36.48812771 46.40377974 C 32.33783871 33.63923581 47.46369661 C 32.66365627 32.29271025 47.60686811 H 32.27962130 41.08025530 47.61804924 H 32.05571338 40.67967174 45.90605140 H 33.62951723 40.39301201 46.69061154 H 33.51133484 38.10848905 45.81211687 H 31.86922325 38.22816406 45.16731394 H 31.14522247 36.27120882 46.46553474 H 32.60227999 35.85655997 45.58510229 H 31.36055255 33.91398138 47.06678044 H 31.94248780 31.52923477 47.31477464 C 33.67436291 36.88756521 50.00254332 C 33.69102155 38.13302251 50.55470817 C 33.14283187 39.09684327 49.60007945 C 32.78448261 38.43894333 48.45968551 C 32.88761822 36.06935782 47.69767503 C 33.11947917 37.01658202 48.65391078 C 33.23908175 34.64720045 47.85605640 C 33.90778573 31.92058614 48.12042998 C 34.82275688 32.90830072 48.48899576 C 34.49338158 34.25600271 48.36014248 H 33.98937102 35.96262170 50.47364982 H 34.04371353 38.38548671 51.55242724 H 33.03453715 40.16154642 49.79541945 H 34.16558196 30.86676733 48.22381939 H 35.80430104 32.62836950 48.87182721 H 35.22082968 35.02267754 48.62286560 NAME = C22H23BN2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H23BN2/c1-22(2,3)23-24(18-12-6-4-7-13-18)20-16-10-11-17-21(20)25(23)19-14-8-5-9-15-19/h4-17H,1-3H3 # SMILES : CC(B1N(c2ccccc2)c2c(N1c1ccccc1)cccc2)(C)C # Smarts: Unknown # Reference code: HIHDUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 26, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 32.67051779 60.25951011 53.50537354 B 32.33995459 58.84292130 53.53953243 C 34.61808349 59.13155180 53.14116042 C 34.04209718 60.41198098 53.26974012 C 34.81683767 61.56255757 53.14351315 H 34.36834719 62.55090714 53.23567340 C 36.18429636 61.40807401 52.89177416 H 36.81117521 62.29345051 52.79029963 C 36.75619978 60.13662904 52.76408128 H 37.82323155 60.04345358 52.56424217 C 35.97855206 58.97990062 52.88412071 H 36.41998919 57.98983494 52.77745825 C 33.92151275 56.78798214 53.17529750 C 34.50278300 56.10328619 54.24712444 H 34.70344920 56.64354879 55.17180232 C 34.79869823 54.74589456 54.12947974 H 35.24151390 54.21433401 54.97167548 C 34.52132318 54.06710664 52.94074641 H 34.74737887 53.00475427 52.85262201 C 33.95758506 54.75459767 51.86461668 H 33.74598001 54.23197109 50.93189488 C 33.66590500 56.11431520 51.97746861 H 33.23230847 56.66573473 51.14382832 C 31.84125931 61.41164146 53.63830775 C 31.08105624 61.85597859 52.55265102 H 31.13871983 61.31242537 51.61017701 C 30.25801202 62.97451648 52.68710714 H 29.65917708 63.30985179 51.84044566 C 30.98205892 63.23324935 54.97750053 C 31.80084999 62.11220686 54.84787304 H 32.40482595 61.75856956 55.68294039 C 30.90472547 58.17453887 53.76239849 C 31.00731242 56.78613205 54.43201878 H 31.52076320 56.04851470 53.80442662 H 31.54121869 56.83446699 55.39180292 H 29.99621033 56.39881933 54.63471079 C 30.22840787 58.00570979 52.38024611 H 29.23276096 57.54608083 52.49355246 H 30.09077574 58.97163056 51.87472974 H 30.81756486 57.35810418 51.71619240 C 29.99014275 59.04338148 54.65411729 H 30.45125327 59.25283520 55.62986174 H 29.73777692 60.00571480 54.19390364 H 29.04456327 58.51056835 54.84229611 C 30.20436824 63.66335846 53.90000839 H 29.56021139 64.53599397 54.00499021 H 30.94598995 63.76935517 55.92577496 NAME = C8H10N2O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H10N2O2/c9-4-6-2-1-3-7-5-12-8(11)10(6)7/h6-7H,1-3,5H2/t6-,7-/m0/s1 # SMILES : N#C[C@@H]1CCC[C@@H]2N1C(=O)OC2 # Smarts: Unknown # Reference code: PAZMIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.88249333 34.83457679 43.10624086 H 33.35967453 35.75964076 43.32237746 O 33.62745783 34.17366386 44.62429693 O 34.10773832 33.23656726 46.65276079 N 35.13741968 35.18741577 45.91122339 N 34.45253898 37.28070201 48.53513371 C 34.90852812 36.16023322 44.85289845 C 34.27747610 34.11038052 45.83600547 C 35.07093787 36.50350839 47.93202583 H 34.23276983 36.96006439 45.21612515 H 36.82701050 36.01283846 43.88805870 H 36.04737394 37.59617067 43.69931419 C 35.85969246 35.56133856 47.10652395 C 37.20543613 36.19757137 46.69053656 C 37.00729435 37.29498948 45.63519009 C 36.23219738 36.77904487 44.41094673 H 36.01561183 34.64554652 47.69520976 H 37.83162855 35.38849731 46.28680578 H 37.70940748 36.59763062 47.57986170 H 36.46711496 38.14334835 46.08560261 H 37.98649054 37.68222709 45.32290529 NAME = C15H17Cl2NO4S2Si:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H17Cl2NO4S2Si/c1-25(2,3)18(23(19,20)14-8-4-12(16)5-9-14)24(21,22)15-10-6-13(17)7-11-15/h4-11H,1-3H3 # SMILES : Clc1ccc(cc1)S(=O)(=O)N(S(=O)(=O)c1ccc(cc1)Cl)[Si](C)(C)C # Smarts: Unknown # Reference code: HIJGOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 126, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.62972501 17.36238975 23.97925767 C 23.25946614 17.59909066 25.37343954 Cl 24.37557921 18.11351504 24.14650693 Si 21.44038541 13.34130175 28.54433923 C 23.29691637 13.12077086 28.44994930 H 23.52363218 12.24505579 27.82476250 H 23.75395617 12.97887226 29.43440306 H 23.75647293 13.99785352 27.97305773 C 20.53998241 11.98791779 29.47171514 H 20.68033769 11.03717593 28.93724550 H 19.46156580 12.19613405 29.49776701 H 20.91174727 11.86672806 30.49450988 C 20.78385998 13.38118571 26.78853361 H 20.98016092 12.37927009 26.37638557 H 21.30475451 14.10605390 26.15259551 H 19.70769192 13.57461090 26.73654872 N 21.08603541 14.96311372 29.36430507 S 20.32084721 16.26505573 28.57708146 O 19.14979231 15.73766756 27.91093778 O 20.18582464 17.33771105 29.53709637 C 21.49118090 16.76574583 27.32536007 C 21.05793431 16.85988252 26.00230020 H 20.03291167 16.59524940 25.74955083 C 23.69336743 17.50851326 26.69926637 H 24.72007713 17.76308966 26.95473370 C 22.80183863 17.09361558 27.68360929 H 23.12411464 17.02293664 28.72227385 S 21.75528386 15.21012175 30.91802847 O 22.23644366 13.88986236 31.28315219 O 22.67208425 16.32941529 30.90995099 C 20.37805710 15.60347298 31.97203994 C 19.39925641 14.63548661 32.20600134 H 19.45969494 13.66029627 31.72679910 C 18.34296303 14.92556650 33.06290200 H 17.56698761 14.18832600 33.25812918 C 18.28821026 16.17938265 33.67797241 C 19.26934309 17.14526222 33.44749638 H 19.20380102 18.11602367 33.93439970 C 20.32078244 16.85532671 32.58258611 H 21.08852757 17.59541984 32.36898809 Cl 16.97105326 16.54110872 34.74991438 NAME = C20H16Cl2OSe:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H16Cl2OSe/c21-17-10-6-15(7-11-17)20(23,16-8-12-18(22)13-9-16)14-24-19-4-2-1-3-5-19/h1-13,23H,14H2 # SMILES : Clc1ccc(cc1)C(c1ccc(cc1)Cl)(C[Se]c1ccccc1)O # Smarts: Unknown # Reference code: HIKYIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 7.07128172 21.60984736 17.88825108 O 11.69358733 22.38714609 22.60096088 C 10.97847685 21.14973321 22.50947658 C 11.96198669 20.03154254 22.09893154 C 14.92856081 20.43217906 22.04417771 C 14.78200565 21.49960566 21.15046785 C 10.25777489 20.87805613 23.83703962 C 9.59628960 21.94750217 24.45785719 C 10.20247418 19.62180932 24.44982937 C 9.96616899 21.29583261 21.36961928 C 10.13212627 22.28332159 20.39235083 C 9.24472102 22.38657222 19.32190353 C 8.18363916 21.48785718 19.22357399 C 7.99777452 20.49602101 20.18637231 C 8.88791265 20.40993847 21.25437365 H 12.44120190 22.20069157 23.20762613 H 11.48766418 19.04490307 22.07273579 H 12.35561563 20.24443743 21.10015725 H 13.85626048 22.07439915 21.12074675 H 15.71432810 22.66449278 19.60097803 H 9.63517508 22.93302973 23.99584254 H 10.69790996 18.75962993 24.00470568 H 7.15984067 19.80634808 20.10404491 H 8.72454275 19.64731894 22.01587578 Cl 8.00362111 20.28466366 27.73820854 C 8.90311020 21.77505698 25.65087650 C 8.86651912 20.51054933 26.24269966 C 9.51387076 19.43043655 25.64993224 H 8.39266018 22.61191432 26.12419032 H 9.48289733 18.44966824 26.12073541 H 10.95916611 22.98451638 20.47987370 H 9.37269859 23.16147785 18.56812754 C 15.83575816 21.83645229 20.29969189 C 17.04197368 21.13482866 20.35201813 C 17.18896698 20.08202283 21.25605008 C 16.13274490 19.72148649 22.09485305 H 17.86325278 21.40756980 19.68998556 H 18.12429828 19.52392907 21.30077908 H 16.24048017 18.87981478 22.77899921 NAME = C22H21NO3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H21NO3/c1-25-19-8-7-18-20(22(19)26-13-14-5-3-2-4-6-14)17(12-24)21-16-11-15(16)9-10-23(18)21/h2-8,12,15-16H,9-11,13H2,1H3/t15-,16+/m0/s1 # SMILES : COc1ccc2c(c1OCc1ccccc1)c(C=O)c1n2CC[C@@H]2[C@H]1C2 # Smarts: Unknown # Reference code: HIMXAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.03036172 28.18372707 27.46823376 C 29.68812131 27.71844175 26.32645280 H 28.77688629 29.81885260 28.84736393 H 28.30532287 27.54959825 27.97885811 H 29.47906485 26.72025411 25.94192723 C 30.10920408 37.91327374 23.30006569 H 29.78370018 37.96008759 22.26290884 H 31.17882783 38.06408326 23.43903047 O 28.96043378 33.90024351 23.76788760 C 29.41513806 36.87355822 24.17952977 C 29.15517479 38.35928490 24.36734009 C 29.63930561 38.98880534 25.65715903 C 30.17144812 36.19412904 25.23226643 C 30.31245874 34.82369116 25.50265139 C 29.69866294 33.74890345 24.74365313 H 28.66922908 36.24639038 23.69944893 H 28.17842996 38.70861415 24.03173571 H 28.85562208 38.87045900 26.42128836 H 29.80039236 40.06900915 25.52620889 H 29.94090163 32.72471953 25.10369378 H 29.53828868 32.24434450 27.90724914 C 30.22349853 30.29264292 27.31239982 C 30.61112442 28.54142493 25.68258164 C 30.87959791 29.82242280 26.17166280 H 30.87205300 31.59477406 28.89962382 H 31.12774525 28.18808895 24.78991143 H 31.60044881 30.46480473 25.66981178 O 32.98328053 32.83663767 29.19384905 O 31.42346209 32.36363323 27.04309825 N 30.86913095 36.91736293 26.16316004 C 30.93964198 38.37008143 26.18152713 C 31.50430993 36.05306037 27.05125080 C 32.32620321 36.33737560 28.13589484 C 32.82590947 35.26361676 28.87372728 C 32.51284687 33.93733798 28.52541588 C 31.16691707 34.72615980 26.66903324 C 31.67774362 33.66109434 27.42355444 C 33.85267121 33.05016199 30.29766594 C 30.48032464 31.66744901 27.87135636 H 31.80453126 38.70861443 25.58768472 H 31.11611920 38.69143388 27.21592277 H 32.58868365 37.35744409 28.41234654 H 33.47549823 35.46480337 29.72204629 H 34.11112427 32.05298426 30.66801180 H 33.35958139 33.61955484 31.10254937 H 34.77384098 33.57328640 29.99407024 NAME = C19H20O6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1 # SMILES : O=C1O[C@H]2C[C@@H]1[C@H]1[C@H]3OC(=O)[C@]4(C3)[C@@]([C@@H]1C2)(C)C[C@@H](O4)c1cocc1 # Smarts: Unknown # Reference code: HIQHOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.45685890 42.91963349 31.78002590 O 37.78303399 41.65116182 27.82462867 O 36.40223398 40.33892882 29.05068799 O 39.11180980 40.99078258 32.71701030 O 37.10846704 41.70634106 31.97031847 H 38.68965329 42.22727126 30.11327564 C 42.02954517 41.69351096 33.82341231 H 41.30081050 40.95809144 33.50362344 C 36.73831225 41.43912291 28.70502257 C 38.37931661 41.90391537 32.43578606 C 43.17942943 41.47536363 34.51644813 H 43.66565904 40.58621700 34.89794860 O 39.57865909 43.75833454 33.53671159 C 38.88807830 43.69590585 28.60810856 H 38.89057290 44.78742774 28.46534407 H 39.90965523 43.34133042 28.41170279 C 37.91545596 43.08857396 27.58816654 H 38.27874962 43.20014310 26.56007035 C 36.48665383 43.59787056 27.80991962 H 35.83790614 43.30752479 26.97277727 H 36.43105126 44.68651338 27.93807866 C 36.15746434 42.80905307 29.08246184 C 36.93971764 43.46227913 30.25272650 H 36.67833471 44.53323722 30.20083881 C 36.54372177 43.01885405 31.67591622 C 37.20013645 43.91729776 32.73943955 H 37.04997368 44.98865390 32.57108318 H 36.83116704 43.65846501 33.74072114 C 38.63685564 43.44398695 32.53809757 C 39.23203808 43.98299080 31.19397035 C 38.47229698 43.30488062 30.03546868 C 40.69462370 43.56353681 31.42510093 H 41.40901809 44.09975750 30.78856929 H 40.82776304 42.48594427 31.26040536 C 40.90424870 43.90861335 32.91474418 H 41.17371321 44.97391849 33.01219724 C 41.94149049 43.11627578 33.63293553 C 43.05231678 43.64211063 34.23361572 H 43.41998560 44.65452350 34.35427985 C 39.14914079 45.52183595 31.12210083 H 39.39534490 45.98504406 32.08501298 H 38.15675412 45.88654550 30.82992469 H 39.86548765 45.89946443 30.38056053 O 43.82570107 42.65814111 34.77441383 NAME = C21H15NO2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H15NO2S/c1-12-7-9-14(10-8-12)25-18-11-17(23)20-19(21(18)24)13(2)15-5-3-4-6-16(15)22-20/h3-11H,1-2H3 # SMILES : Cc1ccc(cc1)SC1=CC(=O)c2c(C1=O)c(C)c1c(n2)cccc1 # Smarts: Unknown # Reference code: HIQRII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.46370632 28.24102141 34.98396719 H 29.68533133 27.68823925 35.51246710 C 30.11165191 29.07666642 33.91296595 C 31.13361334 29.77343995 33.25589682 H 30.88466019 30.43012923 32.42109294 C 28.67609060 29.20724858 33.48134448 H 28.55208108 29.99360270 32.72744364 H 28.30746966 28.26596279 33.04782211 H 28.02434198 29.44627874 34.33294745 O 36.83857231 29.01367840 36.62220300 O 33.05576588 32.45923249 38.27431988 N 35.55731326 32.79881003 39.28654037 S 34.50081968 28.61032592 35.20597622 C 36.05830201 29.90454564 36.96021195 C 34.66817829 29.87686491 36.40389830 C 33.70223682 30.72627194 36.83886149 H 32.68178712 30.68830322 36.45867787 C 35.37158454 31.85237070 38.39211309 C 33.95575252 31.73080274 37.86507169 C 37.93766641 32.20329084 39.34173409 C 39.19854890 32.47446727 39.93685178 H 40.07363360 31.89736030 39.64626901 C 36.41111293 30.99210205 37.90701847 C 37.72719983 31.19160421 38.35152074 C 36.80962635 32.97426654 39.78112777 C 38.89201285 30.40517972 37.82552897 H 38.95114865 29.42047946 38.31187442 H 38.78481484 30.19811327 36.75710871 H 39.83782298 30.92805460 37.99387337 C 32.79809807 28.81266773 34.72226441 H 32.04846828 27.45404534 36.22195482 C 32.46537927 29.64616248 33.65011982 H 33.24937877 30.19737605 33.13182218 C 36.98105035 33.97707716 40.76806638 H 36.09673399 34.53965362 41.06396069 C 38.22095986 34.21188597 41.31995363 C 39.33485098 33.45025893 40.90247531 H 40.31198322 33.63332566 41.34902769 H 38.34624919 34.98247098 42.08041257 NAME = C17H27NOSi:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C17H27NOSi/c1-11-7-13-5-6-14-16(20(2,3)4)12(10-18)9-17(13,14)15(19)8-11/h11-14,16H,5-9H2,1-4H3/t11-,12-,13-,14-,16-,17+/m1/s1 # SMILES : N#C[C@H]1C[C@@]23[C@@H]([C@@H]1[Si](C)(C)C)CC[C@@H]2C[C@H](CC3=O)C # Smarts: Unknown # Reference code: HITHEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.15265389 29.21185580 22.01034324 H 20.82000268 28.82047881 23.60795392 Si 22.39913351 28.17862380 21.78411152 N 23.74785160 31.65809941 23.62149456 C 26.04474219 29.00426465 23.81568555 C 24.87528898 29.41220810 22.88657982 C 24.96704795 27.00395152 22.78492881 C 23.95244142 28.16426053 22.90759007 C 25.39105612 26.54237897 21.37183770 C 26.87296463 26.18513708 21.51621477 C 27.40413838 27.33592096 22.38110473 C 28.83416659 27.20443790 22.91477825 C 28.97445439 26.25653609 24.10944946 C 26.29369613 27.51145445 23.46088799 C 24.24698976 30.66192127 23.28786627 C 22.78365936 28.90845745 20.08775375 C 21.76541983 26.41168432 21.61415511 C 21.07064872 29.21983310 22.61527653 H 24.58975523 26.14324447 23.35086632 H 25.29208557 27.36024617 20.64084402 H 24.77599179 25.71063685 21.00697590 H 27.39873431 26.10304166 20.55516904 H 26.98507343 25.22002575 22.03688543 H 27.37779920 28.23774418 21.74294351 H 29.49649409 26.88297514 22.09547641 H 29.19934648 28.19931541 23.22427531 H 28.65758258 25.24478588 23.80105023 H 26.93952343 29.62500276 23.67347147 H 25.26363936 29.56297237 21.86435604 H 23.54121630 28.10781261 23.93187536 H 22.44708685 25.77785136 21.03282003 H 21.63072719 25.94712174 22.60096269 H 21.86468260 28.95854472 19.48642341 H 23.51390720 28.30864730 19.52890683 H 23.17315819 29.93265687 20.17385133 H 21.38472594 30.26343105 22.74309917 H 31.08765077 25.80761908 23.80837396 O 25.69802072 26.20692781 25.39961227 C 28.02531904 26.72413912 25.22837220 C 26.58641135 26.74941558 24.76297975 C 30.41909293 26.16700937 24.60309321 H 28.08623795 26.08838040 26.12082758 H 28.31265246 27.74943093 25.52654802 H 25.71849757 29.12028949 24.85896915 H 30.78543922 27.15250895 24.92812137 H 30.51013047 25.47935864 25.45490798 NAME = C18H22N2S4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H22N2S4/c1-3-5-7-19-9-13-14(10-19)22-17(21-13)18-23-15-11-20(8-6-4-2)12-16(15)24-18/h9-12H,3-8H2,1-2H3 # SMILES : CCCCn1cc2c(c1)sc(=c1sc3c(s1)cn(c3)CCCC)s2 # Smarts: Unknown # Reference code: HITTOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.43492379 22.43841801 16.54002909 C 16.81735368 22.44407159 16.53704854 C 13.20689221 21.82450046 18.95562968 C 11.75624749 21.90705194 19.43612223 C 11.30935525 20.66450754 20.20756946 H 14.71913117 22.08032336 15.81061085 H 13.34066402 20.94248844 18.30950056 H 13.88094899 21.68214018 19.81510914 H 11.63234763 22.79926719 20.07210152 H 10.26686938 20.75226258 20.54111895 H 11.38494785 19.76080899 19.58621358 H 11.93164818 20.50382830 21.09943277 S 18.96823644 23.20842332 17.99285196 N 15.02263383 23.02164661 17.72141616 C 19.39831608 22.43945358 16.45326132 C 17.24884749 23.03667054 17.75379900 C 16.12144056 23.38128487 18.47581113 C 13.64452167 23.07488443 18.18463505 H 16.00809554 23.85034586 19.44522952 H 13.53638446 23.97006450 18.81485080 H 13.00062900 23.22756493 17.30588976 H 11.09215433 22.06069309 18.56938412 S 21.12181732 21.47222913 14.55155856 N 25.06743260 21.65830823 14.82331898 C 20.69174588 22.24104813 16.09122852 C 22.84121822 21.64359215 14.79079539 C 23.96862296 21.29879497 14.06886780 C 26.44555353 21.60498621 14.36013352 H 24.08196354 20.82969449 13.09946794 H 26.55366052 20.70979119 13.72993374 H 27.08942029 21.45229102 15.23889513 H 28.99797483 22.61916396 13.97543527 S 22.03847803 22.73095474 17.13663909 C 24.65514742 22.24163280 16.00466117 C 23.27271677 22.23617420 16.00755209 C 26.88324614 22.85534294 13.58912709 C 28.33390137 22.77275780 13.10867392 C 28.78080935 24.01526048 12.33716747 H 25.37094360 22.59965499 16.73411142 H 26.74947451 23.73737028 14.23523555 H 26.20921687 22.99770385 12.72962589 H 28.45781441 21.88050833 12.47274522 H 29.82330405 23.92749204 12.00364924 H 28.70519574 24.91899454 12.95846927 H 28.15853811 24.17588579 11.44527919 NAME = C16H19NO5S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H19NO5S/c1-3-21-15-9-8-14(13-10-22-16(18)17(13)15)23(19,20)12-6-4-11(2)5-7-12/h4-7,15H,3,8-10H2,1-2H3/t15-/m0/s1 # SMILES : CCO[C@H]1CCC(=C2N1C(=O)OC2)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: HIWWEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.42811067 47.31411204 40.10274681 H 30.68599618 47.08689512 42.38196702 O 30.99643321 49.14930605 42.50982780 N 32.65270836 48.39088118 40.96480816 C 29.31835141 48.01945880 43.77773496 C 30.10687877 48.02006632 42.48491683 C 31.65909564 49.41646486 41.29593048 C 32.39082561 50.74653466 41.46103417 H 29.98914920 47.94897320 44.64364840 H 28.72235136 48.93581586 43.87560991 H 28.63667120 47.15908256 43.80103252 H 29.44498400 48.09473588 41.60464348 H 30.94539645 49.42573433 40.45466848 H 32.79210044 51.04772955 40.48243799 H 31.66183263 51.50305706 41.77426970 O 33.57792577 46.58344721 40.03519122 C 34.59954799 47.17981904 40.87374222 H 34.86609079 46.47109187 41.66731980 H 35.49071098 47.37020864 40.26576148 H 38.08067372 51.45443418 38.69278041 H 38.14659920 54.09346675 38.50426363 S 36.08626445 49.48698522 42.72677655 O 36.07650773 49.90035468 44.12167312 O 36.72026862 48.23494604 42.32717323 C 33.96188479 48.43827782 41.40909825 C 34.42765724 49.47217817 42.14567052 C 33.52717716 50.63261348 42.48656761 C 36.83825337 50.81121680 41.78638576 C 37.02249199 52.06051888 42.37775747 C 37.58858258 53.09352381 41.63006007 C 37.97411969 52.89838758 40.29803554 C 37.77960405 51.62910278 39.72692005 C 37.21706595 50.58967772 40.45871747 C 38.60311768 54.00742432 39.49961660 H 33.11772765 50.50904329 43.50034643 H 34.10524067 51.56751278 42.49612858 H 36.73630789 52.20708632 43.41830285 H 37.73632705 54.06987892 42.09367813 H 37.08453878 49.60513366 40.01172665 H 39.67608573 53.81889787 39.34612485 H 38.50492302 54.97491684 40.00601967 NAME = C24H21NO2S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C24H21NO2S/c1-18(26)28-24(20-14-8-4-9-15-20)23(2,19-12-6-3-7-13-19)22(27)25(24)21-16-10-5-11-17-21/h3-17H,1-2H3/t23-,24+/m1/s1 # SMILES : CC(=O)S[C@]1(c2ccccc2)N(c2ccccc2)C(=O)[C@@]1(C)c1ccccc1 # Smarts: Unknown # Reference code: HIYZOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.50361809 46.66568928 36.04244591 C 32.57976410 45.77039252 36.14179779 H 33.25026954 45.81150858 36.99708359 C 32.78801811 44.82486998 35.13936891 H 33.62717895 44.13476358 35.22664827 C 31.93340920 44.75508014 34.03883699 H 32.09997583 44.01254452 33.25919843 C 30.86201821 45.64658648 33.94766725 H 30.18846401 45.60478242 33.09175838 C 30.63999422 46.60154448 34.93573917 H 29.81430147 47.30467018 34.86290776 N 31.28235778 47.63209804 37.03773273 H 27.26566259 47.78791166 40.89395486 H 28.49285554 48.13278299 38.78003151 C 32.27897930 47.06016994 39.28934623 C 33.22648029 47.26212378 40.30206268 C 33.32050077 46.37830092 41.37520481 H 34.06158893 46.55523542 42.15440187 C 32.46719230 45.27750628 41.45473215 H 32.53993798 44.58581350 42.29362874 C 31.51866379 45.07117905 40.45320917 H 30.84371584 44.21719470 40.50528463 C 31.42352426 45.95531834 39.38008379 C 30.32735586 48.63542701 37.17524407 C 31.00047723 49.22687372 38.43101797 C 32.10649492 48.06657138 38.16776861 C 31.44495292 50.67660736 38.24408107 H 30.56163115 51.32287657 38.32144867 H 31.89748022 50.83553941 37.26061422 C 33.75017757 49.30889504 36.03789293 C 35.14367099 49.47924399 35.47455270 H 35.19778758 50.43673146 34.94284143 O 29.34179624 48.90879644 36.52570643 O 32.73983369 49.59356429 35.43401284 S 33.83713542 48.60323312 37.69611930 C 30.21401771 49.03986424 39.71601753 C 30.76127230 49.45009898 40.94077705 H 31.74662949 49.91480643 40.96752955 C 30.07153911 49.25372136 42.13482648 H 30.52134414 49.57042572 43.07595104 C 28.81178780 48.65202267 42.12708287 H 28.27042257 48.49979149 43.06067529 C 28.25188763 48.25176188 40.91485984 C 28.94784451 48.44174548 39.72001470 H 32.15901875 50.98128682 39.01905793 H 33.89142943 48.12477763 40.26257805 H 35.31909867 48.67317764 34.74786037 H 35.92070956 49.42806705 36.24610558 NAME = C9H10O4:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H10O4/c10-8(11)6-3-1-4-5(2-3)13-9(12)7(4)6/h3-7H,1-2H2,(H,10,11)/t3-,4+,5-,6+,7-/m0/s1 # SMILES : OC(=O)[C@@H]1[C@@H]2C[C@H]3[C@H]([C@@H]1C(=O)O3)C2 # Smarts: Unknown # Reference code: HNBOCL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.63907484 38.28591563 42.51430099 O 46.10260632 38.88151715 41.95553287 O 46.70892774 40.30396663 43.60650952 O 43.19804192 39.00892219 43.73006671 C 45.31033924 42.55171247 42.20416014 C 45.17100242 41.05060858 41.86386228 C 43.62412680 40.78583238 42.07239613 C 43.07124468 42.22644135 42.17904515 C 44.08803187 43.10705003 41.44521721 C 43.30724938 40.17200744 43.43420854 H 46.28592854 42.96558993 41.92618059 H 45.37248527 40.91001037 40.79189395 H 43.21237902 40.15938663 41.27668656 H 42.01417017 42.33114344 41.91211820 H 44.11684628 42.92275358 40.36256025 H 43.92902282 44.18077030 41.61446443 C 43.39133886 42.45774797 43.67865039 C 44.89349815 42.83543917 43.66429710 H 42.75266055 43.18615955 44.18801522 H 45.46072254 42.26740062 44.40852994 H 45.02082656 43.90474354 43.88125860 O 43.15476172 41.18447188 44.34176773 NAME = C16H19Cl2N3O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H19Cl2N3O3/c1-4-24-15(23)10-7-11(17)13(12(18)8-10)20-16-19-5-6-21(16)14(22)9(2)3/h7-9H,4-6H2,1-3H3,(H,19,20) # SMILES : CCOC(=O)c1cc(Cl)c(c(c1)Cl)/N=C/1\NCCN1C(=O)C(C)C # Smarts: Unknown # Reference code: HODSUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.23465217 20.51375513 24.54726722 C 10.99228142 20.77415582 23.20603392 C 9.10196810 20.05862619 18.77745548 H 10.03593064 20.12749650 19.34803670 H 8.58201830 19.14662955 19.09926542 H 9.34081780 19.95939692 17.70959020 H 6.33217522 20.25925718 18.64004306 H 11.95693612 19.75198803 24.82818527 O 11.66453472 20.02498196 27.21851673 C 11.92927321 19.73792812 28.61574452 C 12.94819326 18.62050751 28.66756203 H 12.56907424 17.71446692 28.17777809 H 12.29272901 20.65559014 29.09959901 H 10.98313118 19.46138621 29.10205889 Cl 8.23559948 23.68919206 23.36087981 O 8.84213318 22.96997040 17.41195664 N 9.76251982 21.90716275 21.44086903 N 11.00744497 23.93053454 21.16627286 N 9.77258055 23.21188667 19.44698644 C 10.06539166 21.75557452 22.77568752 C 9.39858668 22.46790948 23.80563334 C 10.14044723 22.93673782 20.76940001 C 10.94714704 25.07218750 20.26123614 C 10.49310893 24.39973212 18.96230698 C 8.93302942 22.52921213 18.55101532 C 8.19850155 21.28421280 19.02032597 C 6.85818017 21.15779477 18.29117156 H 6.21292577 22.02537513 18.48192995 H 7.00019125 21.07908198 17.20638726 H 11.14239685 24.06265202 22.16266890 H 11.92658897 25.55407774 20.15829168 H 10.21560667 25.82422307 20.60234254 H 9.82933225 25.01869007 18.35237057 H 11.34480304 24.09269746 18.33682062 H 8.03309556 21.36495919 20.10219986 O 10.19666764 21.63244674 27.86899934 C 9.62862787 22.22061011 25.15072560 C 10.54993246 21.23868292 25.53068661 C 10.76118380 21.01175954 26.98582837 H 9.09822644 22.77912070 25.91923542 H 13.17342002 18.37430300 29.71369580 H 13.88504178 18.91388619 28.17676973 NAME = C19H22N2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H22N2/c1-3-16-12-14(5-7-18(16)20-9-1)11-15-6-8-19-17(13-15)4-2-10-21-19/h5-8,12-13,20-21H,1-4,9-11H2 # SMILES : C1CNc2c(C1)cc(cc2)Cc1ccc2c(c1)CCCN2 # Smarts: Unknown # Reference code: HOFHIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 68.29741406 58.76947580 59.54937637 H 68.76383438 57.79173313 59.68075564 H 66.78269043 58.38347106 61.02728340 H 68.63417452 61.65471063 57.81053934 N 65.48527787 60.69480149 60.99330933 H 64.99535638 59.90205098 61.39207141 C 64.65524878 61.83643135 60.64227099 H 64.02466880 62.08452060 61.50748134 H 63.97715940 61.61393677 59.79269451 C 65.55463833 63.01499423 60.27388601 H 66.17291756 63.27260500 61.14711379 H 64.93938053 63.89388369 60.03648227 C 66.45014084 62.64530698 59.08675599 H 65.84814073 62.64768377 58.16162244 H 67.22602961 63.41185242 58.94220037 C 68.22489832 60.92578488 58.51591864 C 68.84154866 59.67832356 58.62948089 C 67.18490444 59.10143360 60.30899604 C 66.56777465 60.36027677 60.18139893 C 67.09846933 61.28850273 59.26157375 H 71.48582561 56.98528930 57.81053923 N 74.63472212 57.94519859 60.99330934 H 75.12464362 58.73794918 61.39207126 C 75.46475126 56.80356877 60.64227099 H 76.09533124 56.55547954 61.50748135 H 76.14284065 57.02606339 59.79269452 C 74.56536178 55.62500586 60.27388599 H 73.94708251 55.36739508 61.14711374 H 75.18061961 54.74611642 60.03648229 C 73.66985930 55.99469308 59.08675592 H 74.27185947 55.99231635 58.16162241 H 72.89397060 55.22814758 58.94220024 C 71.89510170 57.71421505 58.51591860 C 71.27845124 58.96167631 58.62948090 C 72.93509540 59.53856634 60.30899608 C 73.55222531 58.27972323 60.18139892 C 73.02153071 57.35149726 59.26157371 H 70.29487161 60.16744363 57.14068309 C 70.05999994 59.31999989 57.80469305 C 71.82258575 59.87052407 59.54937642 H 71.35616533 60.84826669 59.68075575 H 73.33730933 60.25652889 61.02728349 NAME = C20H21N3O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H21N3O/c1-3-23(4-2)17-12-10-16(11-13-17)21-22-20-18-8-6-5-7-15(18)9-14-19(20)24/h5-14,24H,3-4H2,1-2H3/b22-21+ # SMILES : CCN(c1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2)CC # Smarts: Unknown # Reference code: HOFTAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.00522955 39.98958144 49.66742292 H 27.55354360 39.61643861 48.80577713 C 25.66865882 39.56294695 49.90656427 C 25.69860707 38.15028972 47.87506384 H 24.91804704 37.87275559 47.15307038 H 26.28624105 38.94413374 47.39096490 C 26.58865780 36.93517493 48.16194623 H 27.09359145 36.61028004 47.24165829 H 27.35873270 37.16948391 48.90781021 H 26.00000912 36.09049153 48.54086311 C 23.66333045 38.24488697 49.31384676 H 23.06548635 39.09328547 49.67820476 H 23.22173978 37.95884877 48.34906206 C 23.56345821 37.06943508 50.29345195 H 22.50955744 36.82031928 50.47952403 H 24.05666240 36.17469928 49.89370567 C 25.03300836 40.07098802 51.06895899 H 24.02127022 39.76731739 51.32439298 C 25.68138536 40.96105173 51.90778742 H 25.17172967 41.34145549 52.79350581 H 24.03156242 37.30929114 51.25651042 C 27.64448272 40.87812647 50.50989115 H 28.66584623 41.19221245 50.30322802 N 28.77121870 42.66550744 52.31479268 N 27.56543442 42.28021774 52.55567003 C 26.99499115 41.38733225 51.65091413 O 27.38096614 43.64883850 54.63661618 H 27.14325816 42.99864698 53.86120397 C 31.40835875 43.55296692 51.84545197 H 30.93817585 42.85578069 51.15530255 C 32.69938701 43.99765935 51.63148637 H 33.25290265 43.64517688 50.76064486 C 33.30924363 44.90178853 52.52612056 H 34.32783950 45.24484207 52.34615830 C 32.60817574 45.34765456 53.62803905 H 33.06587004 46.04728380 54.32938632 C 31.28410025 44.91060453 53.87439458 C 30.54996049 45.36273668 55.00664033 H 31.02958776 46.06180211 55.69372027 C 29.26631453 44.94067763 55.24717134 H 28.70218514 45.28541773 56.11323136 C 28.62972453 44.03298531 54.36500943 C 29.31783541 43.54983922 53.21993426 C 30.66661760 43.99352139 52.96667143 NAME = C22H16F5O3PS:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H16F5O3PS/c1-9-5-11(3)20-13(7-9)32-14-8-10(2)6-12(4)21(14)29-31(28-20)30-22-18(26)16(24)15(23)17(25)19(22)27/h5-8H,1-4H3 # SMILES : Cc1cc(C)c2c(c1)sc1cc(C)cc(c1op(o2)Oc1c(F)c(F)c(c(c1F)F)F)C # Smarts: Unknown # Reference code: HOGDIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 43.05753950 49.31581263 42.93065906 F 42.06944888 46.99316136 41.87209635 H 42.82694926 38.84072179 42.73236172 H 42.67764072 40.73429275 41.34253397 H 41.32009915 43.25383476 49.74572277 C 43.60612706 37.22389220 44.78361745 H 44.10210056 36.60230064 44.02359963 H 43.94086304 36.87475626 45.76790061 P 46.20032587 43.49852617 44.30143318 S 46.04027567 41.61065794 46.44723666 O 44.73275719 42.74781066 43.95465588 O 45.68656665 44.48992758 45.55369627 O 46.09260588 44.70408451 43.11582888 F 47.00944770 47.05332110 44.19933807 F 45.53927051 49.33725101 44.08713616 F 43.53934106 44.71710541 41.95909702 C 44.50887374 41.40594747 44.16301403 C 43.71791807 40.72335628 43.22347698 C 43.44124201 39.37431764 43.46106077 C 43.91849517 38.68364766 44.58297057 C 44.69649604 39.39010587 45.50277850 C 44.99174509 40.74075570 45.29904114 C 44.89843325 44.10506561 46.61310208 C 45.30627224 45.81975795 43.10498788 C 45.80023899 47.02627594 43.62098820 C 45.05294319 48.20102605 43.56468098 C 43.78544269 48.19097689 42.98120343 C 43.28064737 47.00409107 42.45037068 C 44.03864706 45.83327304 42.50908952 C 43.19178699 41.43512340 42.01030600 C 44.02218925 46.47857032 46.62619583 H 45.08311742 38.89563085 46.39406427 H 42.48515463 42.22922433 42.28902107 H 44.00008431 41.92424826 41.45068618 H 45.02674348 46.91454584 46.54861686 H 43.59107139 46.48303300 45.61494536 C 44.91937997 42.80614807 47.14010413 C 44.10073927 42.47130837 48.22484774 C 43.26175500 43.41908928 48.80713487 C 43.27158691 44.71588708 48.27180412 C 44.06521848 45.08576543 47.18597877 C 42.37952303 43.07340996 49.97761516 H 44.13614064 41.45273941 48.61168530 H 42.62617463 45.47656863 48.71680473 H 42.48573335 42.01923917 50.26031683 H 42.62595885 43.68367203 50.85838818 H 43.40886533 47.13074091 47.25847975 NAME = C18H19NO2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H19NO2/c20-17-12-11-16(18(21)15-9-5-2-6-10-15)19(17)13-14-7-3-1-4-8-14/h1-10,16,18,21H,11-13H2/t16-,18+/m0/s1 # SMILES : O[C@@H]([C@@H]1CCC(=O)N1Cc1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HOHJOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.19128324 36.95599060 30.03702758 H 32.16784781 37.20800197 29.75847590 H 32.61737558 35.25614972 31.23837435 H 33.59642955 40.21343482 31.65188717 C 33.08022479 41.59951332 33.22080671 H 32.09168486 41.16669095 33.37503539 C 33.49356350 42.69289401 33.98607201 H 32.83014200 43.11573143 34.74026880 O 39.55139673 38.31283063 29.81625267 N 37.43477787 38.90692908 30.52573691 C 36.77212880 39.68481059 31.56257230 H 35.95659337 39.09038560 32.00179949 C 37.89979670 39.92286009 32.59735516 H 37.83009457 40.91669824 33.05066011 H 37.80006621 39.18680686 33.40503278 C 39.20698188 39.70260931 31.82659607 H 39.64470716 40.64520167 31.46945459 H 39.97844732 39.17177352 32.39593209 C 38.80907519 38.88634812 30.60379282 C 36.71921745 38.28461562 29.42723081 H 37.47396966 37.69319209 28.88755182 H 36.34392159 39.04721291 28.72363473 C 35.57305312 37.42499720 29.90822240 C 34.25257867 37.73184986 29.56462495 C 33.44259552 35.86279823 30.86585350 C 34.75897519 35.54791736 31.21537312 H 34.96191972 34.69173917 31.85893051 C 35.81500794 36.32321856 30.74034336 H 36.84182561 36.07949939 31.01777897 C 36.11422242 40.97193628 31.00610876 H 35.48400089 40.66519175 30.15047567 C 33.92729962 41.06430976 32.25203408 O 37.16308207 41.82657839 30.54940732 H 36.76031069 42.58247455 30.09540866 C 35.20218050 41.60766430 32.03799061 C 35.60817952 42.70336999 32.80740569 H 36.59555791 43.13458214 32.64222099 C 34.75764219 43.24370881 33.77436297 H 35.08622201 44.09891790 34.36527444 NAME = C21H24N2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H24N2/c1-3-14-21(16-22)15-13-19-11-7-8-12-20(19)23(21)17(2)18-9-5-4-6-10-18/h4-12,17H,3,13-15H2,1-2H3/t17-,21+/m0/s1 # SMILES : CCC[C@]1(C#N)CCc2c(N1[C@H](c1ccccc1)C)cccc2 # Smarts: Unknown # Reference code: HOJVAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.23457894 16.05268595 23.02487659 C 16.81164470 14.50832121 22.70804094 H 15.92461543 15.09588988 22.96903765 H 16.50398921 13.74455288 21.98507489 H 17.15116417 14.00131210 23.61978102 N 17.42415433 16.42118498 21.18325642 H 16.28660930 17.31813942 23.50801199 C 16.08474897 16.92142133 19.17694965 C 15.50152392 16.47229180 17.99038084 H 14.94571654 17.19344664 17.38733841 C 15.61314243 15.15222347 17.56201092 H 15.14299428 14.82633093 16.63544313 C 16.36016440 14.26764887 18.33928912 H 16.49283905 13.23280931 18.02312138 C 16.96142148 14.68981990 19.51966527 H 17.56686685 13.98042664 20.07493581 C 16.82488828 16.01771265 19.98160402 C 17.28079773 17.81300337 21.65016987 C 16.08789033 17.97128429 22.64541016 H 15.19605902 17.56110690 22.14890738 C 15.81388051 19.38853588 23.15331496 H 16.74709862 19.82956625 23.53756467 H 15.48744743 20.03151045 22.32184972 C 14.74895043 19.40847965 24.25151395 H 13.79732889 18.98811469 23.89549713 C 17.16546531 18.75898665 20.43164869 H 18.09169175 18.67320359 19.84612162 H 17.10102942 19.79408246 20.78629220 C 15.97159851 18.36879850 19.57436704 H 15.93622710 19.00060082 18.67582318 H 15.03035172 18.56105432 20.11679847 H 14.55148819 20.43195661 24.59602463 H 15.06541065 18.81951966 25.12400977 C 19.19014500 14.72588833 21.70604230 C 20.11035828 15.39870511 20.89117731 H 19.88229002 16.40687403 20.54861151 C 21.30119681 14.79078062 20.50102513 H 21.99927758 15.33436878 19.86430919 C 21.59989213 13.49279384 20.91982717 H 22.52989667 13.01498649 20.61242598 C 20.69450625 12.81352693 21.73323985 H 20.91259097 11.79900514 22.06748455 C 19.50109146 13.42529494 22.12327716 H 18.80891932 12.86985919 22.75430455 C 18.52054023 18.20703551 22.35351702 N 19.47819567 18.56833204 22.90549839 NAME = C10H12O4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12O4/c11-8-3-6-4-10(5-9(12)14-10)2-1-7(6)13-8/h6-7H,1-5H2/t6-,7+,10+/m0/s1 # SMILES : O=C1C[C@@H]2[C@H](O1)CC[C@@]1(C2)CC(=O)O1 # Smarts: Unknown # Reference code: PECWIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.91832510 22.16713059 16.83658949 H 15.59781891 25.68743214 17.52970700 O 14.14473462 25.69384780 21.80023520 O 18.76300804 22.11943743 15.83808427 O 18.33557598 23.62866272 17.53701015 C 18.01293771 22.78184912 16.49475837 C 16.51525539 23.04855542 16.57398219 C 16.88146114 23.99285657 17.73281441 C 16.67910391 25.48083001 17.49920811 H 17.03149194 25.75361670 16.49450240 C 17.41232609 26.31061271 18.55607160 H 18.49762583 26.19051850 18.41875749 H 17.19357199 27.37997991 18.43274257 C 17.09048189 25.89599027 19.98100348 H 17.79840428 26.38621810 20.67033747 C 17.06603418 24.38034935 20.25976256 H 18.08661307 24.01528927 20.43309239 C 16.41702195 23.57528473 19.11736741 H 16.60814645 22.50365972 19.27392037 H 15.32217657 23.70560641 19.14105645 C 16.19298843 24.34575608 21.51633802 H 15.64966921 23.40937665 21.68560534 H 16.77189138 24.56398985 22.42738855 C 15.21805517 25.49829256 21.29025974 O 15.75319348 26.35178551 20.35580913 NAME = C18H16F2N4O2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H16F2N4O2/c1-11-4-3-5-15(12(11)2)22-17(25)16-21-10-24(23-16)13-6-8-14(9-7-13)26-18(19)20/h3-10,18H,1-2H3,(H,22,25) # SMILES : FC(Oc1ccc(cc1)n1cnc(n1)C(=O)Nc1cccc(c1C)C)F # Smarts: Unknown # Reference code: HOSZEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.92994114 25.37204498 33.60661066 H 13.68468018 25.60183083 34.63874304 C 12.99251046 24.82247899 32.73933456 H 11.98549644 24.61593643 33.10154101 C 13.33132321 24.53667102 31.41964990 H 12.58797307 24.10581225 30.74783560 C 14.62001722 24.79423858 30.93317094 C 15.58521222 25.35040417 31.79347344 C 14.93591167 24.46610341 29.49437072 H 14.05450485 24.04381205 28.99765160 H 15.24120228 25.35563820 28.92386195 H 15.74846229 23.72998261 29.40590869 C 16.98657192 25.64724849 31.32171471 H 17.74183644 25.08627352 31.89560092 H 17.12676354 25.38253056 30.27024830 O 15.17751213 26.49535989 36.02066839 N 17.67824669 27.53727064 36.97695102 N 16.21478785 26.18813515 33.95986958 H 17.12997214 26.34733808 33.54234897 C 17.47046082 27.11301281 35.73341998 C 16.15012832 26.56885107 35.28030266 H 17.23577165 26.71637072 31.41785832 F 23.47983064 29.63583690 41.74411971 F 22.67199548 31.52340277 42.52347099 O 21.28573398 30.16481319 41.50968830 N 18.97506499 27.93086264 36.94533729 N 18.56021180 27.21715024 34.90592996 C 22.57649085 30.64475967 41.49995778 H 22.85172734 31.13410731 40.55198614 C 20.78778943 29.59665627 40.34738263 C 19.39625405 29.60152192 40.22157516 H 18.79540028 30.05228924 41.00941360 C 18.79836594 29.04603199 39.09899106 H 17.71712454 29.04077207 38.98254515 C 19.59610843 28.48223538 38.09714890 C 20.98456789 28.45487514 38.23493058 H 21.60877396 27.96737115 37.48793825 C 21.58750728 29.01221357 39.36212677 H 22.66656956 28.94241527 39.48055981 C 19.48303270 27.73588832 35.69371143 H 20.49458464 28.00263630 35.40827105 NAME = C19H22O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H22O2/c1-14(13-16-9-5-3-6-10-16)18(20)15(2)19(21)17-11-7-4-8-12-17/h3-13,15,18-21H,1-2H3/b14-13+/t15-,18+,19+/m1/s1 # SMILES : O[C@H]([C@H]([C@@H](c1ccccc1)O)C)/C(=C/c1ccccc1)/C # Smarts: Unknown # Reference code: HOVREP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.02658818 41.41478055 33.89966058 C 20.11979306 43.02836339 32.80088925 H 19.69604883 42.36771452 32.04429337 C 19.90519530 44.40675540 32.72736722 H 19.31427667 44.82919279 31.91500032 C 20.43837865 45.23585933 33.71535294 H 20.25413250 46.30995187 33.68321310 C 21.19548286 44.70008929 34.75634836 H 21.56458636 45.36250824 35.53664378 C 21.44371964 43.31587178 34.83416100 C 22.22370998 42.67768288 35.89993801 H 21.90265863 41.66132294 36.14375320 C 23.28255171 43.14882446 36.59204002 C 23.92806621 44.49246289 36.39336205 H 25.00613191 44.43900649 36.60503217 H 23.51162263 45.25394211 37.07186795 H 23.79718100 44.86065382 35.36882037 C 23.93994276 42.29839915 37.66415233 H 25.03584481 42.35717545 37.50471670 H 21.59646958 43.39033661 38.75462117 O 23.54434919 40.91396942 37.63190942 H 23.80277399 40.55050021 36.77034799 C 23.67172388 42.82562605 39.09548636 H 24.02391587 43.86980416 39.09479246 C 22.18909757 42.81203003 39.47428672 H 22.04641507 43.25283513 40.46837279 H 21.78869655 41.79183288 39.49852630 C 24.57748327 42.08292294 40.12426545 H 25.61015976 42.11843295 39.71702596 C 24.59415170 42.79416363 41.46133076 C 23.86405248 42.30987873 42.55145753 H 23.30782159 41.38126193 42.43763332 C 23.85979079 43.00305757 43.76348668 H 23.28743642 42.61299954 44.60567283 C 24.58442012 44.18743733 43.90210245 O 24.18605892 40.72892520 40.32054084 H 23.98097429 40.37872599 39.43237741 H 24.58133054 44.72638890 44.84956646 C 25.32302918 44.67272768 42.82033323 H 25.90317756 45.59029873 42.92136769 C 25.32896810 43.97728128 41.61205026 H 25.92169483 44.35551263 40.77595217 NAME = C14H13N3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H13N3/c1-10-7-8-14(11(2)9-10)17-15-12-5-3-4-6-13(12)16-17/h3-9H,1-2H3 # SMILES : Cc1ccc(c(c1)C)n1nc2c(n1)cccc2 # Smarts: Unknown # Reference code: NIMMOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.52694328 44.90742056 46.36349231 C 46.83155110 43.59878610 45.94655914 C 46.54965446 43.28570758 44.60930447 C 46.00363966 44.19785068 43.70242796 C 45.73503139 45.49581850 44.15855657 C 45.99396454 45.84733819 45.47545134 H 46.74741991 42.16886718 47.56645000 C 45.70977584 43.80129123 42.28076024 H 46.15079822 44.51200003 41.56808420 H 44.62625107 43.78629021 42.09110538 H 46.10186819 42.80313444 42.05168330 N 46.76694280 45.34396207 47.70179540 N 46.55641328 44.54938150 48.75649975 H 46.78670636 42.27765518 44.26328998 H 45.31482765 46.23735579 43.47801044 C 47.16633644 46.14453164 52.02440955 C 46.81599260 45.10109478 51.19012238 H 46.52896834 44.12428591 51.57628263 H 47.15812454 45.99341677 53.10369429 C 47.21673994 46.64045685 49.29603473 N 47.15722032 46.60109241 47.94440884 H 45.79094360 46.85160926 45.84066797 C 47.46151332 42.55672547 46.82930574 H 48.30468820 42.96305685 47.40265170 H 47.82605564 41.72200429 46.21860136 C 47.57438753 47.69228751 50.16469968 H 47.86108183 48.66877961 49.77761090 C 47.54121220 47.42173651 51.51865340 H 47.80839976 48.20488685 52.22792903 NAME = C9H12N2O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H12N2O/c1-6-4-3-5-7(8(6)10)9(12)11-2/h3-5H,10H2,1-2H3,(H,11,12) # SMILES : CNC(=O)c1cccc(c1N)C # Smarts: Unknown # Reference code: PEDBIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 9.05988663 17.90529732 21.45455606 H 9.40346901 17.73210894 20.50714814 H 8.55787206 17.17130399 21.93382790 C 9.82461730 18.76549889 22.19574645 C 9.63453644 18.85347275 23.60382856 C 10.40790139 19.74291253 24.34059030 H 10.25848872 19.79329047 25.42074234 C 10.78152122 19.61555981 21.56694263 C 8.60823609 17.98190573 24.27153591 H 7.59834064 18.15437638 23.86598363 H 8.57172289 18.17823734 25.34925169 H 8.82951556 16.90885567 24.14298952 C 10.96572890 19.55533567 20.09054907 N 11.55515946 20.63968318 19.50131381 H 11.65427909 21.48808768 20.04250246 C 11.37438716 20.55587427 23.73784525 H 11.98810649 21.22475384 24.33891069 C 11.54822702 20.48315233 22.36350342 H 12.33158491 21.08507506 21.90155319 C 11.75933404 20.70233890 18.06699209 H 10.82076174 20.88336391 17.51996050 H 12.17307169 19.75153129 17.71246253 H 12.46568157 21.50890694 17.84082103 NAME = C17H16OS:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H16OS/c1-17(2)11-13(18)10-16-14(17)8-9-15(19-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3 # SMILES : O=C1[CH]C2=C(C(C1)(C)C)C=C[C](S2)c1ccccc1 # Smarts: Unknown # Reference code: NISGAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.31695544 49.47911167 33.05972734 H 48.50515003 48.90923172 33.69071584 H 50.83701533 48.92414458 32.86775252 H 41.94030554 49.40659146 34.05087474 H 42.35307966 48.90743383 35.71104918 S 46.57778379 52.20246646 35.55448988 C 44.31176998 52.91684049 36.76278652 C 42.25032167 51.48662587 36.82017483 C 42.55822223 51.06498234 35.36843730 C 44.07492553 51.03715433 35.14621646 C 44.65294921 50.17782355 34.24841012 C 46.01918269 50.17614500 33.84356311 C 46.96442320 51.03971283 34.31762421 C 44.84656197 52.04468265 35.84203377 C 48.36383429 51.06058412 33.86035357 C 49.02345755 49.85724351 33.54926965 C 50.34012609 49.86657687 33.09744887 C 51.02839000 51.07385600 32.95632688 C 50.38838771 52.27325363 33.27282523 C 49.07008073 52.26900064 33.72276882 C 41.89489162 49.70293723 35.10765874 C 41.95882168 52.10821342 34.39121780 H 52.06052355 51.07863754 32.60703242 H 50.91605426 53.22040226 33.16290634 H 48.57089232 53.21162857 33.94707298 H 40.83153253 49.76012556 35.37667451 H 42.14395501 51.81278191 33.35013867 H 42.38855687 53.10598531 34.54586518 H 40.87272548 52.18166351 34.54272686 O 42.45347357 53.52933454 38.07949962 C 42.97034580 52.74777112 37.27598071 H 44.90855534 53.72371959 37.18899140 H 42.54715579 50.67807052 37.51091166 H 41.17130873 51.63963381 36.95374212 NAME = C23H13N5:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C23H13N5/c24-13-18(14-25)22-20-10-4-5-11-21(20)23(19(15-26)16-27)28(22)12-6-9-17-7-2-1-3-8-17/h1-11H,12H2/b9-6+ # SMILES : N#C[C](c1c2ccccc2c(n1C/C=C/c1ccccc1)[C](C#N)C#N)C#N # Smarts: Unknown # Reference code: HUFVOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.63328754 31.04501962 33.37831578 C 16.38348202 31.00907089 34.85678336 C 15.90054531 30.91528949 37.87676156 H 16.77598278 30.03065030 32.98456587 H 15.75623606 31.43480706 32.84611188 H 15.52028065 30.40230285 35.13579419 H 15.20899756 30.30768920 37.29360970 H 14.96782824 30.38741307 39.73945359 N 16.72055973 36.53670349 32.16331724 N 14.22373205 33.41356399 33.52962609 C 17.74529439 33.20663868 32.69614198 C 16.62275011 34.02343952 32.77586623 C 16.70156053 35.40200740 32.43398698 C 15.31903157 33.64158175 33.19752458 N 21.96189293 29.31488298 32.88599139 N 18.09906694 28.07786569 34.07027631 C 17.11756259 31.64296446 35.78249426 C 19.08866582 31.35640269 32.88240956 C 21.29208941 32.54620723 32.15014557 C 19.92696550 32.46581489 32.43876433 C 19.49984262 30.06061469 33.17478534 C 20.85885967 29.67468100 33.00851543 C 18.68982890 28.99987082 33.66670871 C 16.91906760 31.64227857 37.23257355 C 15.76288702 30.95809896 39.25972851 C 16.63710150 31.72584654 40.03606275 C 17.65309600 32.45103127 39.41382681 C 17.79055733 32.40735728 38.02778795 H 17.97109645 32.24193359 35.44967776 H 21.94411083 31.68183720 32.23249724 H 16.52481595 31.75565617 41.11952088 H 18.34076326 33.05225174 40.00833630 H 18.58666698 32.97618584 37.54420223 C 19.09888960 33.60643380 32.32403931 C 19.63128600 34.83389930 31.91999025 C 20.99398015 34.90251041 31.63122975 C 21.81259590 33.77490239 31.74467747 H 19.01194301 35.72084692 31.82624090 H 21.42178340 35.85204715 31.31227445 H 22.87423267 33.85125151 31.51344336 NAME = C19H18NO3P:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H18NO3P/c21-24(22-18-12-6-2-7-13-18,23-19-14-8-3-9-15-19)20-16-17-10-4-1-5-11-17/h1-15H,16H2,(H,20,21) # SMILES : O=P(Oc1ccccc1)(Oc1ccccc1)NCc1ccccc1 # Smarts: Unknown # Reference code: HUGJID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.57414704 38.65325775 34.34832769 H 21.77250405 30.54154500 37.00512788 C 21.55240930 36.05511869 35.33277463 C 22.26731437 36.33550154 34.16822042 H 22.80671888 35.53801089 33.66001772 C 20.84557595 37.04810104 36.00753662 C 20.85748887 38.35011871 35.50775866 C 22.27618053 37.64515696 33.68540862 H 22.83437115 37.87408389 32.77770459 H 20.29901958 36.79043275 36.91336216 H 21.58354058 39.67175058 33.96169876 H 20.30615625 39.13097732 36.03129254 P 22.77559658 33.87250244 36.16727617 O 23.64187177 33.46731874 35.04335929 C 22.61928360 31.22265678 36.83719004 H 22.93205507 31.10997515 35.79275423 H 25.81947110 35.00592912 36.07388926 O 23.44507792 34.89024289 37.25004247 N 22.12065475 32.60098717 36.98646303 H 21.67601843 32.80905975 37.87599720 C 23.76137216 30.88228973 37.76894547 C 24.67338582 34.59043649 37.84515069 C 24.68060895 34.21452410 39.18731902 H 23.73621836 34.11370591 39.71984604 C 25.08702958 31.11245161 37.37802589 H 25.28813989 31.52323218 36.38808748 C 23.51130692 30.37527261 39.04938026 H 22.48256204 30.17982029 39.36057562 C 25.85920053 34.72288269 37.12386899 C 25.87949950 30.33824524 39.52784856 H 26.70296395 30.12771056 40.21033705 C 24.56276418 30.10696145 39.92760377 H 24.35389744 29.70915836 40.92099352 C 27.07133271 34.47738720 37.76960067 H 28.00324455 34.58008688 37.21370523 C 26.13859132 30.83986241 38.25086881 H 27.16416509 31.03115847 37.93693709 C 27.09586227 34.10590270 39.11517481 H 28.04647840 33.91541131 39.61230525 C 25.89886711 33.97307282 39.82042210 H 25.90921913 33.66973844 40.86671325 NAME = C2F4O3S2:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C2F4O3S2/c3-1(4)10(7)2(5,6)11(1,8)9 # SMILES : O=S1C(F)(F)S(=O)(=O)C1(F)F # Smarts: Unknown # Reference code: KIMNAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 22.33118534 21.95125033 20.13968692 S 19.96750537 23.35658856 19.24145494 C 21.88936453 23.30439016 18.87996974 C 20.53207212 22.18816876 20.70532949 O 22.44750605 20.68587701 19.45238191 O 23.26807879 22.43083832 21.12953684 F 22.13327736 22.97035885 17.61764653 F 20.45283025 22.82814104 21.88232936 F 19.81939325 21.06744466 20.72949020 F 22.46195152 24.48045968 19.18029413 NAME = C18H18(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H18/c1-11-12(2)18(4)15-10-6-8-13-7-5-9-14(16(13)15)17(11,18)3/h5-10H,1-4H3/t17-,18+ # SMILES : CC1=C(C)[C@@]2([C@@]1(C)c1cccc3c1c2ccc3)C # Smarts: Unknown # Reference code: NODVEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 56.57547422 48.92206704 49.05873342 C 57.73273218 48.54702840 48.40674087 C 58.06145333 47.35751002 47.53072497 C 57.74259661 47.59332512 46.04705883 C 59.02339824 47.79258634 45.68366760 C 58.86097617 49.39385185 48.48566536 C 57.65190132 46.00869194 48.10856841 C 56.42501914 47.62849826 45.36338807 H 55.67717403 48.30379134 49.03015677 H 58.10399443 45.84341249 49.09608042 H 57.94536277 45.18363772 47.44595844 H 56.56026739 45.95812651 48.23193111 H 55.89594991 46.66785158 45.46315851 H 55.77532942 48.39725612 45.81050594 C 58.87070073 50.61924194 49.19338241 C 57.66559297 50.97473853 49.85677040 C 56.56053255 50.14421649 49.78371365 H 57.61440322 51.90363722 50.42663255 H 55.64470226 50.43468179 50.29992367 C 59.73014904 48.14271471 44.42565578 H 60.48023997 47.38083284 44.16187676 H 59.03553542 48.24073287 43.58121221 H 60.27032950 49.09622079 44.53563995 C 61.13967206 49.63501325 47.76171063 C 59.59337384 47.59638088 47.09612427 C 59.97342082 48.89693277 47.77026264 C 60.60311025 46.46930501 47.27248042 H 62.02703350 49.29556600 47.22564948 H 60.79025681 46.26351705 48.33526015 H 61.56535383 46.73911463 46.81341748 H 60.25853530 45.54420562 46.79154082 C 61.17906038 50.86579728 48.47098661 C 60.08710616 51.35308360 49.16845701 H 62.10392517 51.44387871 48.46394322 H 60.15898710 52.30124121 49.70327582 NAME = C9H8:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3 # SMILES : C#Cc1ccc(cc1)C # Smarts: Unknown # Reference code: AYOJED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.08633728 21.05764948 20.51412055 H 17.78178896 20.51511941 19.62014998 C 17.26000456 22.03601018 21.05937347 H 16.30371269 22.25316677 20.58091878 H 15.89253430 24.03284833 22.13653686 C 16.72861419 23.79361151 22.80478155 H 17.27504187 24.72399890 23.01263604 H 16.30369193 23.45020271 23.75996286 C 20.17811907 19.76206813 20.55706759 C 20.90630537 18.91226938 20.08797406 H 21.54714523 18.16288825 19.67492191 C 19.70547753 21.47300696 22.26235923 H 20.66401801 21.25281975 22.73037884 C 19.32593257 20.75893005 21.10857968 C 18.86982396 22.44700469 22.79512938 H 19.18497942 22.98895658 23.68850690 NAME = C16H21N5:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H21N5/c1-16(2,3)20-15(19-14-12-17-10-11-18-14)21(4)13-8-6-5-7-9-13/h5-12H,1-4H3,(H,18,19,20) # SMILES : CN(/C(=N\c1cnccn1)/NC(C)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: HUWBIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.58772069 25.37586639 21.45164304 H 9.84133606 25.53980948 22.22878544 C 10.23343976 25.28833700 20.10695357 H 9.18914299 25.40575647 19.81698920 C 11.20423506 25.02876375 19.13594252 H 10.92264594 24.95340101 18.08606296 C 12.53643771 24.85899578 19.51779249 H 13.29900404 24.65574740 18.76597620 C 12.90219918 24.96390570 20.86005777 H 13.94542292 24.85382717 21.15739222 N 9.91108715 24.73930670 25.05706914 N 10.31805623 24.16986539 27.78734056 N 12.28636088 25.33287370 23.21024033 C 9.19979351 23.81040685 25.71037173 H 8.43891924 23.28148903 25.12873727 C 9.39219419 23.51846892 27.05684164 H 8.79730436 22.75772872 27.56512058 C 11.02695049 25.09590910 27.15481290 H 11.77838284 25.64443286 27.72817423 C 10.84964222 25.40011084 25.77776666 C 12.78070057 24.13365517 23.87667376 H 13.21548864 24.41082790 24.84240314 H 13.56215539 23.67277070 23.26043393 H 11.97988094 23.39691361 24.04363993 H 12.42413723 27.56394980 22.36592738 C 11.47283523 29.76878015 22.33840366 H 11.07471164 29.30125982 21.42606300 H 12.54308793 29.97347278 22.19043242 H 10.96396759 30.73074889 22.47407820 N 11.56776786 26.42321226 25.22295333 N 11.98291838 27.61853683 23.27670972 C 11.88788711 26.44132793 23.95320583 C 11.24660691 28.87158055 23.56384556 C 11.81490155 29.54996857 24.82216650 H 11.69472662 28.89936407 25.69507409 H 11.29413306 30.49922585 25.00872620 H 12.88501103 29.76139304 24.69413687 C 9.74321032 28.58690149 23.72706969 H 9.33681714 28.12231367 22.81878856 H 9.20078636 29.52489826 23.90543850 H 9.55675098 27.91646488 24.57325205 NAME = C15H24N2O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1 # SMILES : O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2 # Smarts: Unknown # Reference code: HXLUPN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.04802792 23.29452176 28.82255060 H 35.51167158 22.62552079 29.51578838 H 35.37066622 23.47043453 27.97769058 C 36.28488905 23.47381201 33.82992518 H 36.22471717 22.39808445 33.60669229 H 35.28101043 23.89500692 33.66093545 H 35.93062737 23.26268573 35.97284708 H 36.31620499 25.96161803 32.98660282 O 35.25122868 25.42123972 29.57565312 O 35.60631093 25.90027835 35.56401126 H 34.98853041 25.44624563 36.15743093 N 37.42174677 24.92263494 30.08369502 C 37.36876599 22.66228818 28.39701263 H 37.82922560 23.25205424 27.58759216 H 37.20598534 21.65120868 27.99715317 C 38.28784030 22.62587909 29.61081082 H 37.79858659 22.03664961 30.40139586 H 39.24350704 22.13006583 29.38766462 C 38.59343967 24.03258674 30.12224056 H 39.35166751 24.47554695 29.44206344 C 39.26110653 24.02163595 31.52553916 H 40.19294065 23.44292446 31.41959226 C 39.58279559 25.45558390 31.95485127 H 40.13433004 25.45464332 32.90680158 C 37.32630800 25.54020343 33.11875832 H 38.80045903 25.52238826 34.74184585 C 36.86070128 25.19351227 35.60238307 C 36.68616346 23.69826451 35.29771253 H 37.63245575 23.18016958 35.52256344 N 37.19086791 24.09443296 32.87152522 C 38.43412839 23.37291837 32.64608871 H 38.16997055 22.33374186 32.39796516 H 39.09869870 23.30699227 33.53992668 H 37.31296401 25.31246460 36.60470724 H 40.22830288 25.95325313 31.21375294 C 38.24552828 26.19577802 32.06799110 H 38.41428530 27.23829144 32.38029479 C 37.60388475 26.24593670 30.67552755 H 36.61342508 26.71326218 30.69869855 H 38.24899518 26.85220311 30.01149172 C 37.76748405 25.85897077 34.56449624 H 37.75186287 26.94656038 34.72847663 NAME = C14H13BrO2S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H13BrO2S/c1-17-14-5-3-2-4-11(14)10-18(16)13-8-6-12(15)7-9-13/h2-9H,10H2,1H3/t18-/m1/s1 # SMILES : COc1ccccc1C[S@@](=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: AHECUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.47403074 27.14083191 30.06466330 C 23.03891782 28.12171066 29.17089458 C 21.68216322 28.35885288 28.95148019 C 20.73959206 27.60332776 29.64996615 H 21.36540917 29.12100922 28.24178933 H 19.66923266 27.74790406 29.49682702 S 19.91689902 25.63998550 31.41658341 O 18.58500275 25.99341475 30.83128716 O 20.93200893 24.53882885 34.66146150 C 21.16665604 26.63441859 30.55475896 C 22.52625661 26.38743265 30.75556480 C 20.04860295 26.58097163 33.03847940 C 19.16025325 25.96706197 34.06374301 C 19.63347622 24.91444125 34.87968913 C 18.79561892 24.32866911 35.83370554 C 17.47893301 24.77708869 35.96842720 C 16.99276132 25.80331888 35.16218184 C 17.83647396 26.38792201 34.21719251 C 21.46334061 23.48015936 35.45201357 H 22.85276715 25.60801186 31.44637815 H 19.15516865 23.52366949 36.47068777 H 15.96465730 26.14703923 35.26501961 H 16.83360458 24.31133075 36.71317116 H 17.46788478 27.18533117 33.57170368 H 19.74832794 27.60415153 32.77898033 H 21.10731318 26.55469025 33.32104687 H 21.46126029 23.73477302 36.52355109 Br 24.33148807 29.14773823 28.21883331 H 24.53786459 26.96446050 30.21177449 H 22.49582696 23.34624404 35.11444231 NAME = C18H21NO5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H21NO5/c1-18(12-7-5-4-6-8-12)10-9-13-16(17(21)23-3)14(24-19(13)18)11-15(20)22-2/h4-8,11,13,16H,9-10H2,1-3H3/b14-11+/t13-,16+,18-/m1/s1 # SMILES : COC(=O)[C@@H]1/C(=C\C(=O)OC)/ON2[C@@H]1CC[C@]2(C)c1ccccc1 # Smarts: Unknown # Reference code: IBABOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.76412179 31.72120537 32.96998217 O 39.26735176 31.69270765 29.27920197 N 39.49943568 30.22523632 29.10830216 C 38.37425344 31.81761860 34.35415778 C 38.23382185 29.66989238 28.53018481 C 37.64836808 27.20941097 28.11481949 C 37.96294515 25.93545825 27.63955764 C 39.22843020 25.67295365 27.11557941 C 38.58981734 28.24526467 28.07406592 C 38.12272560 29.29867730 30.91960060 C 37.25458536 29.70580999 29.72332890 C 37.76507361 30.47722818 27.31590664 H 37.78632487 29.76777444 31.84964633 H 38.10085195 28.21241979 31.07119758 H 36.89158525 30.73614286 29.83913415 H 36.37411641 29.06784864 29.59160043 H 37.48917871 31.49904938 27.59932182 H 38.55059379 30.52106745 26.55148500 H 36.88960894 29.98441119 26.87472387 H 37.21324094 25.14529003 27.68277060 H 36.65135903 27.38853057 28.51557012 H 38.11290430 30.83049131 34.75542629 H 37.50680994 32.48312689 34.36594336 O 41.28571701 33.25757369 32.69929505 O 40.37437311 30.24126878 33.57895611 C 39.83689140 30.92952506 32.74001022 C 39.56343364 29.72553707 30.50931408 C 39.88369709 32.08946499 30.40795126 C 39.85568452 27.97274738 27.53464090 C 40.17273418 26.69895653 27.06388916 C 40.13846415 33.40739879 30.59520365 C 40.23056638 30.90064046 31.26730107 H 41.32138401 30.76979487 31.26905009 H 40.23683265 28.86146388 30.51347200 H 40.59479676 28.77122257 27.49615019 H 41.16473743 26.50882242 26.65365520 H 39.19631455 32.24157180 34.94349261 O 40.91931926 35.27860696 31.71718112 C 40.82236013 33.91201523 31.77177310 C 41.61496072 35.87681189 32.82279660 H 39.84381109 34.11802950 29.82646885 H 41.10247680 35.66329462 33.76991994 H 42.64405808 35.50052851 32.88790214 H 41.61279299 36.95206797 32.62169579 NAME = C21H20ClNO5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H20ClNO5/c1-11(24)26-16-10-15(21(3,4)5)19(27-12(2)25)17-18(23-28-20(16)17)13-6-8-14(22)9-7-13/h6-10H,1-5H3 # SMILES : CC(=O)Oc1c2c(noc2c(cc1C(C)(C)C)OC(=O)C)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: IBEGOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 24.34984859 47.39527272 31.31272054 O 26.39093672 51.92712762 37.66927791 O 29.07018130 48.83456763 35.41889926 O 29.17987038 50.57176002 33.93368585 O 28.64117842 54.23016818 38.34416015 N 25.67898066 51.37980208 36.58136142 C 26.46375731 50.49537797 35.99991590 C 27.73985050 50.41303984 36.66621517 C 28.95154024 49.72418098 36.48892087 C 30.00239546 49.89562738 37.39909272 C 29.79594168 50.81731472 38.45364488 C 28.63477317 51.55221913 38.62103665 C 27.60676552 51.33459273 37.70730847 C 25.95357387 49.73623800 34.84490659 C 25.40243429 50.40351663 33.74308414 C 24.90757660 49.68967004 32.65451278 C 24.95772627 48.29533892 32.67308756 C 25.49263424 47.60970047 33.76500326 C 25.99187724 48.33466811 34.84402343 C 29.15038993 49.38601085 34.14228114 C 29.18460093 48.29524844 33.11134879 C 31.33937078 49.13346601 37.28557708 C 32.06543758 49.50564884 35.97193179 C 31.08232598 47.60997624 37.34512158 H 25.37640977 51.49186521 33.73672913 H 24.48949358 50.20814911 31.79391350 H 26.41142832 47.80420433 35.69773485 H 28.16107155 48.13411968 32.74519839 H 29.80081609 48.61868564 32.26676898 H 29.55471616 47.35234485 33.52572676 H 31.54783551 49.12944472 35.08398576 H 32.16146867 50.59428758 35.87025071 H 30.59566738 47.33605757 38.29123430 H 30.44568622 47.26716175 36.52274775 H 32.03666614 47.06748777 37.28699456 O 28.49105023 52.40333685 39.71090364 C 28.45908316 53.77013863 39.44154412 C 28.15802991 54.52590532 40.70388218 H 30.58525281 50.98981080 39.18030621 H 31.86436102 49.23682353 39.42532013 H 28.71358807 54.11349019 41.55366006 H 28.39640532 55.58289206 40.56096919 H 27.08709374 54.42705915 40.92977069 C 32.29318695 49.48208140 38.44386798 H 33.07492201 49.07090722 35.97099229 H 33.21423591 48.89473666 38.33385547 H 32.58077239 50.54258508 38.44293350 NAME = C21H16O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C21H16O2/c22-20-17-10-4-2-7-15(17)12-13-19(20)21(23)18-11-5-8-14-6-1-3-9-16(14)18/h1-6,8-9,11-13,22H,7,10H2 # SMILES : O=C(c1cccc2c1cccc2)c1ccc2c(c1O)CC=CC2 # Smarts: Unknown # Reference code: NOZTEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.65007828 24.72832202 21.70082290 C 22.25728129 26.75374260 17.83402224 C 21.10077919 26.48467692 17.13441582 C 18.92826847 27.15754150 16.06788231 C 18.01851684 28.31262515 15.78512383 C 18.28218212 29.56683787 16.16001933 C 19.51444816 29.97114808 16.90588865 C 20.44439528 28.82724423 17.21496952 C 20.18246136 27.51333662 16.82785000 H 25.95923346 28.95214024 17.68867100 H 20.88750529 25.46671785 16.80624393 H 18.38100504 26.37717867 16.62763959 H 19.21246805 26.66333227 15.12086771 H 17.09734423 28.09191568 15.24181511 H 17.57242232 30.36104416 15.91907316 H 20.06187300 30.74598054 16.34017999 H 19.23748070 30.48307180 17.84456579 O 24.05649585 29.59973114 19.25225785 O 21.88326296 30.37974631 18.25629075 C 24.67622307 27.32522596 19.48784907 C 24.19876293 26.40687792 20.40803193 C 25.04682049 25.42566513 20.96347061 C 26.58860553 28.16898668 18.10709583 C 26.04235029 27.27727515 19.06750815 C 23.76188456 28.40643199 18.99785905 C 21.63792636 29.10754331 17.91864375 C 22.55246012 28.06831146 18.25983994 H 23.15610602 26.45649584 20.72252650 H 22.96308366 25.95498385 18.05587969 H 22.79422238 30.35517095 18.71046343 H 27.02466535 24.59092413 20.99258533 C 27.90503557 28.06302889 17.71311976 H 28.30553477 28.75782517 16.97507768 C 28.24363524 26.18195483 19.19194280 C 28.74233060 27.06400192 18.25959974 C 26.89217440 26.25862258 19.61832914 H 28.88158683 25.40559502 19.61690787 H 29.78201762 26.99422150 17.94021981 NAME = C2H4N4O2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+ # SMILES : NC(=O)[N][N]C(=O)N # Smarts: Unknown # Reference code: AZDCAR01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.46410684 19.54084421 9.44201637 H 16.31750175 21.55201229 9.03394589 H 17.17040594 21.13961995 10.51513613 N 16.66733108 20.85958512 9.68243447 O 15.88658811 19.04494627 8.50062493 C 17.61028517 16.83915579 11.60289629 H 17.75689018 14.82798771 12.01096675 H 16.90398587 15.24038008 10.52977659 N 17.40706082 15.52041489 11.36247820 O 18.18780403 17.33505367 12.54428769 N 17.10289883 18.80130760 10.58530482 NAME = C7H8BrNOS2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C7H8BrNOS2/c1-4(9-10)6-7(11-2)5(8)3-12-6/h3,10H,1-2H3/b9-4+ # SMILES : C/C(=N\O)/c1scc(c1SC)Br # Smarts: Unknown # Reference code: IBUNIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 126, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 1.20804418 15.90856875 21.95928347 H 1.04044544 17.64456458 22.35539084 H -0.36041446 16.53129835 22.54618431 Br -2.14151366 16.06217015 24.90449226 S 1.30012362 16.20206351 24.30545128 C -1.33806605 18.27488338 26.53832145 H -2.33033856 18.43438966 26.94486912 C -0.94096269 17.33550162 25.62564842 C 0.45425004 17.38795171 25.29800237 S -0.01217868 19.23928158 27.04518620 O 4.21233229 19.79514653 27.07718837 H 4.35918565 20.09828613 27.98765505 N 2.89579678 19.30864488 27.14867802 C 1.09542066 18.40117568 26.00747553 C 2.49304020 18.84007055 26.00868519 C 3.34266025 18.82840349 24.77068441 H 3.87093977 19.78760995 24.68957500 H 2.74068995 18.65976376 23.87511036 H 4.10503398 18.03963842 24.82486240 NAME = C18H20Br2S2Si2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H20Br2S2Si2/c1-23(2,3)17-11-13(19)15(21-17)9-7-8-10-16-14(20)12-18(22-16)24(4,5)6/h11-12H,1-6H3 # SMILES : Brc1cc(sc1C#CC#Cc1sc(cc1Br)[Si](C)(C)C)[Si](C)(C)C # Smarts: Unknown # Reference code: IBUPOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 137, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 18.33341867 10.64100245 8.11065544 C 19.62360191 9.28652064 7.92541446 H 20.50297649 9.47848591 8.55480815 H 19.96342607 9.23546865 6.88161033 C 19.05470415 12.31731456 7.65551669 H 18.31686589 13.11858794 7.79942151 H 19.36565878 12.33140943 6.60139071 C 16.82839079 10.27863671 7.04235723 H 17.10369800 10.26056372 5.97839587 H 16.05372748 11.04592357 7.17728276 H 16.38735389 9.30623108 7.29885009 Br 17.97063461 9.22198002 13.78412345 Br 11.77979760 15.95078663 15.23927844 S 16.64803463 11.82911558 10.49747723 S 13.10307447 13.34510205 18.52684273 C 17.79984197 10.67987183 9.91907329 C 11.95114984 14.49440405 19.10491896 C 18.21408768 9.86075706 10.95640523 C 11.53673453 15.31311620 18.06732100 H 18.93871633 9.05808231 10.84023661 H 10.81213766 16.11586838 18.18328896 C 17.60405440 10.16612009 12.19214457 C 12.14667324 15.00734698 16.83162406 C 16.70356884 11.22945981 12.13881407 C 13.04721358 13.94405924 16.88525904 C 15.93677062 11.79353349 13.14785663 C 13.81403208 13.37977248 15.87635795 C 15.24880053 12.30870679 14.02865684 C 14.50205991 12.86446732 14.99568444 H 9.82005635 12.62363067 20.75065797 Si 11.41789210 14.53399211 20.91341598 C 10.12796766 15.88874077 21.09848147 H 9.24838418 15.69664676 20.46942726 H 9.78846094 15.94026123 22.14236531 C 10.69647748 12.85795109 21.36937272 H 11.43416090 12.05650638 21.22562594 H 10.38582412 12.84437994 22.42360120 C 12.92322109 14.89652513 21.98122071 H 12.64823176 14.91505915 23.04524986 H 13.69772472 14.12906289 21.84636930 H 13.36437288 15.86874780 21.72421615 H 10.53507281 16.87309900 20.83073448 H 19.93090492 12.55152062 8.27459386 NAME = C10H11N3OS:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11N3OS/c1-2-5-13-9(11-12-10(13)14)7-8-4-3-6-15-8/h2-4,6H,1,5,7H2,(H,12,14) # SMILES : C=CCn1c(n[nH]c1=O)Cc1cccs1 # Smarts: Unknown # Reference code: PEHFEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.33258837 44.82464526 46.91580542 C 38.49665727 43.75132196 49.03415890 C 38.18815841 44.44042756 50.18395114 H 38.79782955 45.26058743 50.55951003 C 37.00077239 43.97951162 50.81339281 H 36.59544156 44.39604981 51.73282424 C 36.41560909 42.93967144 50.13336676 H 35.51310582 42.39066242 50.38008013 N 38.22094261 45.49082014 46.74552171 N 38.39423699 46.14019311 45.54643155 H 37.66129928 46.73156273 45.17990149 N 40.21345850 45.02657403 45.86908310 C 39.65266508 43.96961246 48.10625169 H 40.47099417 44.44344499 48.67393429 H 40.05472543 43.00771830 47.75129076 C 41.52082220 44.44900411 45.64198132 H 42.12745001 44.53668857 46.55763464 H 42.00151162 45.08828859 44.88324379 C 41.51196218 43.02160634 45.16227425 H 42.50748188 42.58219800 45.05262899 C 40.43221455 42.29979810 44.86274839 H 39.42297864 42.70464975 44.94843420 H 40.52299911 41.27472067 44.50755619 O 40.07422124 46.32164231 43.88991709 C 39.60943214 45.90101945 44.94086058 NAME = C22H16O4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H16O4/c23-17-9-8-15-5-3-7-18-19(15)20(17)22-16-6-2-1-4-14(16)10-11-21(22,26-18)24-12-13-25-22/h1-11,23H,12-13H2/t21-,22+/m0/s1 # SMILES : Oc1ccc2c3c1[C@]14OCCO[C@]4(Oc3ccc2)C=Cc2c1cccc2 # Smarts: Unknown # Reference code: ICAMAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.77839492 38.22546555 22.35687357 O 23.99679037 40.28341374 23.33485132 C 22.88027435 39.38183643 23.48186744 H 22.08187023 39.80702597 22.85993512 H 23.14417371 38.38143232 23.10015903 C 25.16117288 39.91526675 24.16741706 H 24.74986439 39.71607215 21.78801780 C 24.31662830 41.11150941 26.26235114 H 23.63109696 41.07348151 27.10874384 C 24.87380290 42.25258433 25.83875111 H 24.63771269 43.19816593 26.33059948 O 23.57503095 38.87549283 25.73045934 C 24.67722874 39.78362578 25.64659683 C 22.46560752 39.29481178 24.93190455 H 21.68380299 38.53775262 25.07434211 H 22.08517825 40.27119670 25.28216153 H 27.47063975 35.26762995 22.58340188 H 28.06249131 34.77995018 24.96567180 C 26.10688595 41.10670863 24.00965214 C 25.74812827 38.60081963 23.69868362 C 26.97018816 36.52040232 24.28017792 C 26.40071383 37.01302270 21.96700984 H 26.40285116 36.76271583 20.90671317 C 27.14855844 41.10185031 23.08495154 H 27.35930391 40.19933124 22.51429179 C 26.98537330 36.19187573 22.89966680 C 27.93500809 42.24000613 22.88413812 H 28.74588766 42.21310608 22.15689942 C 27.68057517 43.40051933 23.61218502 H 28.28603032 44.29297127 23.45531976 O 25.68981001 39.23443016 26.47473556 C 26.29049507 38.06980299 26.04205443 C 26.32579602 37.73771517 24.66562269 C 26.88607919 37.26663309 26.99203684 H 26.83540319 37.56206463 28.03891911 C 25.87184694 42.26923903 24.77766805 C 27.53578054 36.07873892 26.59754434 H 28.00187473 35.45140297 27.35678633 C 26.65622162 43.40909691 24.55708473 H 26.46716790 44.30372422 25.15229053 C 27.57106330 35.70439801 25.26995198 NAME = C19H23NO:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)19(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3 # SMILES : CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O # Smarts: Unknown # Reference code: ICAMUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.96452415 35.40655321 21.95783228 H 26.46549608 35.42997582 21.34808720 H 25.18632080 33.42170952 21.94327091 C 27.27750068 37.95552374 21.62372765 H 27.53397779 37.12861090 20.93945628 C 25.83347660 38.38551636 21.32226065 H 25.53614938 39.20377076 21.99942236 H 25.12905220 37.55664513 21.47720822 C 25.70222625 38.90018072 19.89007581 H 24.67456701 39.24690863 19.70651663 H 25.88796746 38.05841784 19.17862447 C 27.99927363 39.62234788 19.87062100 H 28.31501406 38.83239083 19.14607002 H 28.63645920 40.49792947 19.67806524 C 28.22181360 39.11973045 21.29487626 H 29.26898862 38.80705874 21.40303416 H 28.05296593 39.94113257 22.00633549 C 26.42058818 40.58036592 18.31885705 H 26.64307331 39.86113106 17.49845783 H 25.38074076 40.91487765 18.20281282 H 27.07669081 41.45182407 18.19093206 C 27.46622097 37.42177969 23.07987933 O 27.12882302 38.45980814 24.01722660 H 26.19039218 38.66581171 23.88330454 C 28.94130339 37.08290062 23.32726994 C 29.54888934 36.02254068 22.64145596 C 29.71209134 37.83371243 24.22080355 H 29.24776121 38.65730588 24.75755120 C 26.62248096 36.16817659 23.38053276 C 26.21934678 35.25647546 22.39509982 C 25.49292808 34.11196248 22.72950271 C 25.15754422 33.85398189 24.05787789 H 24.58936785 32.96126148 24.31869357 C 25.55942403 34.75062324 25.04954323 H 25.31115768 34.55826784 26.09363370 C 26.28435407 35.89245006 24.71341185 H 26.60397855 36.58510084 25.49071480 C 30.89761824 35.72910933 22.83259613 H 31.35083881 34.89994020 22.28892937 C 31.66243607 36.48575159 23.72292589 H 32.71639096 36.25424749 23.87639099 C 31.06229632 37.53528437 24.41714505 H 31.64714744 38.13176859 25.11793124 NAME = C22H19N2P:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H19N2P/c1-24-17-16-23-22(24)18-12-14-21(15-13-18)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-17H,1H3 # SMILES : Cn1ccnc1c1ccc(cc1)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ICOBAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.86080967 24.65506751 16.63572299 H 32.37470567 26.72968967 20.54794279 C 33.37189216 27.97424380 22.58554600 C 32.84642935 29.18312148 22.10782272 H 33.39698770 29.75800434 21.36361345 C 31.62028267 29.65634174 22.57921427 C 30.89975891 28.92584582 23.52545931 H 29.94246312 29.29729406 23.89122535 C 31.41523879 27.72055074 24.00815622 H 30.86205325 27.14732588 24.75243877 C 32.64679148 27.25510838 23.54956533 H 33.05501427 26.32144193 23.94057286 H 31.22522230 30.59988885 22.20136602 N 34.16171880 22.17614833 17.43887351 N 32.64575689 23.51681154 16.49213437 C 35.10426065 24.36000305 19.14947980 H 35.85597907 23.67625312 18.75843212 C 33.80974356 24.32142763 18.59664145 C 33.54124367 23.35182324 17.53356956 C 33.65074850 21.56600668 16.32784652 H 33.97794318 20.57866830 16.01877087 C 32.71455961 22.37458654 15.72398098 H 32.10995696 22.25524866 14.83240840 C 31.84540632 24.68193088 16.14864560 H 31.70004625 24.70530106 15.06306635 H 32.36589702 25.59671897 16.45086819 P 34.97611564 27.24697196 22.04667612 C 34.44512124 26.12421395 20.69074000 C 35.40924569 25.23540235 20.18260642 H 36.41645156 25.23925007 20.60306410 C 32.83615104 25.18106832 19.13308155 C 33.15180131 26.07415493 20.15613750 C 35.73016520 28.64431734 21.11265553 C 36.44047963 29.59417433 21.86483039 H 36.52231036 29.46909837 22.94604798 C 35.65238206 28.80515885 19.72224642 H 35.11069344 28.07516504 19.12133439 H 36.19904771 30.00616535 18.01824420 C 37.03764739 30.69107450 21.24583400 H 37.57978037 31.42296178 21.84501623 C 36.95371691 30.84301696 19.85960648 H 37.42974395 31.69394406 19.37233542 C 36.26474618 29.89558269 19.10110555 NAME = C16H22O4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H22O4/c1-15(2)10-9-13(16(3,11-17)20-15)19-14(18)12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3/t13-,16-/m0/s1 # SMILES : OC[C@]1(C)OC(C)(C)CC[C@@H]1OC(=O)c1ccccc1 # Smarts: Unknown # Reference code: ICOVIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.34319573 36.46974624 36.57997390 H 45.51856964 35.13881539 38.40897818 H 45.59049033 36.62219679 39.38608592 C 45.27495645 42.36369516 40.90028352 H 45.06881315 43.42443413 40.75840510 C 44.76455984 41.69420338 42.01553117 H 44.15973151 42.23284357 42.74526903 C 45.02837921 40.33432177 42.19535533 H 44.62970126 39.81139735 43.06457076 C 45.80015825 39.64211805 41.26411096 H 46.00898974 38.58256569 41.39788806 O 47.71678721 35.35487834 39.61733958 C 47.44943625 36.10499538 38.42022417 C 48.07117958 37.51444451 38.46235139 H 47.97459647 37.99454606 37.48100679 C 49.52949215 37.47475117 38.91388427 H 50.13461510 36.98776604 38.13470313 C 49.65075022 36.74356651 40.25054967 H 49.12876789 37.32660370 41.02321376 H 50.70405449 36.67519253 40.55877633 C 49.04418512 35.32902225 40.21084932 C 45.90184653 36.17231888 38.43799603 C 47.91056247 35.36990438 37.14997984 H 47.61776401 34.31447870 37.21473755 H 48.99360991 35.41406490 36.99234708 H 47.44237047 35.81445870 36.25977325 C 48.77957890 34.82811312 41.63125944 H 48.34680739 33.81934029 41.60878413 H 48.07297638 35.49552906 42.14015217 H 49.71171408 34.79399529 42.21102276 C 49.96293226 34.33211153 39.48205346 H 49.42803325 33.39027873 39.30639032 H 50.84672305 34.11607436 40.09792098 H 50.32005103 34.70710397 38.51582392 O 47.31613838 38.30924485 39.41598438 O 47.61823196 40.16573832 38.13378966 H 49.90576122 38.50346051 38.99317275 C 47.14537994 39.62283112 39.11557249 C 46.31403694 40.31157717 40.14413947 C 46.04722544 41.67584285 39.96800972 H 46.45484767 42.17577447 39.09040017 NAME = C3H3N3O2:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5) # SMILES : O=N(=O)c1nc[nH]c1 # Smarts: Unknown # Reference code: KOMHAV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 7.32406059 17.69508491 14.58036917 C 6.63987302 18.12915079 15.67604853 C 6.61210761 19.50605570 15.76655591 N 6.02121867 17.21876969 16.62271054 O 6.12345222 16.01265064 16.41999008 O 5.42940162 17.74596443 17.57592615 H 8.30480886 18.85187732 13.07009844 N 7.31576521 19.91904197 14.66876425 H 7.49940173 20.88280571 14.41169027 H 6.16973240 20.17870546 16.48843650 NAME = C14H14N2O8S4Si:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C14H14N2O8S4Si/c1-29(2,15-25(17,18)11-7-3-4-8-12(11)26(15,19)20)16-27(21,22)13-9-5-6-10-14(13)28(16,23)24/h3-10H,1-2H3 # SMILES : C[Si](N1S(=O)(=O)c2c(S1(=O)=O)cccc2)(N1S(=O)(=O)c2c(S1(=O)=O)cccc2)C # Smarts: Unknown # Reference code: NAPKOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 155, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.22462928 54.46130608 45.37191961 C 43.09127304 52.91190144 42.56158772 H 42.35487214 53.72578457 42.57838559 H 42.61025883 52.00127868 42.94581076 H 43.40137288 52.74056997 41.52575893 S 46.10092406 51.17480425 42.20055156 O 45.89760039 50.12411732 45.52427905 O 45.38827955 49.93156912 42.01857413 C 47.96417054 50.87944543 44.08094761 C 49.20148713 50.58743254 44.64401934 H 49.35243919 50.65574651 45.72000077 C 50.24123209 50.22950464 43.78424845 H 51.22448194 50.00838592 44.19741521 C 50.03923486 50.16299434 42.40142595 H 50.86645482 49.89027816 41.74741357 C 48.79227825 50.45238148 41.84494473 H 48.62763099 50.41501266 40.76943189 C 47.76411062 50.81339136 42.70853701 Si 44.51052041 53.30445261 43.68916585 S 44.65119355 55.80663773 41.95694365 S 46.94273590 55.18787102 43.61776394 S 46.51788287 51.32489035 45.01452572 N 45.42058655 54.71447369 43.01294977 N 45.64813619 51.92368814 43.67114620 O 44.41747040 55.18215429 40.67497905 O 47.93625557 54.20331922 43.24902201 O 46.82924598 55.58780852 45.00320904 O 46.79599870 52.42294040 45.91089018 O 46.06186308 52.18070507 41.16371133 C 46.00614186 56.93942948 41.82694231 C 47.11043751 56.63107827 42.60365130 C 48.24939868 57.43321651 42.59034151 H 49.11305318 57.18097791 43.20333803 C 48.24426044 58.55997702 41.76927742 H 49.12237099 59.20364855 41.73821825 C 47.12699854 58.87194551 40.98444431 H 47.14377176 59.75580595 40.34819791 C 45.99201998 58.06258180 41.00270865 H 45.12087239 58.29193595 40.39135853 C 43.98645397 53.67039969 45.42696189 H 44.81708549 54.02274080 46.04596491 H 43.54005422 52.78447868 45.89738195 NAME = C19H17N3O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H17N3O3/c1-13-17(20-12-14-8-10-15(11-9-14)19(24)25)18(23)22(21(13)2)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,24,25)/b20-12+ # SMILES : OC(=O)c1ccc(cc1)/C=N/c1c(C)n(n(c1=O)c1ccccc1)C # Smarts: Unknown # Reference code: IDIJAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.81228873 48.58673673 44.26010547 C 51.49212584 48.56821562 45.11311049 C 51.14989731 49.22063405 46.28953670 H 50.20693633 49.75726015 46.38405332 C 52.02335959 49.19818853 47.38634501 C 51.61255815 49.90929767 48.62094965 O 50.56772062 50.51766727 48.76755311 C 54.53661735 45.28431581 38.86030886 C 54.50720233 45.57225810 36.08063164 H 54.49511243 45.68142947 34.99676526 C 53.32859922 45.28366162 36.77154495 H 52.39129120 45.16831390 36.22781612 C 53.33625771 45.12696755 38.15607353 H 52.42303814 44.89592140 38.69864681 C 54.45087440 45.93304207 42.41422817 C 55.60169600 45.18688308 42.23619454 C 56.21186379 43.43466848 40.60085599 H 57.19582346 43.31263542 41.06384859 H 56.32610820 43.34997980 39.51562450 H 55.53211691 42.64482814 40.95826789 C 56.60542132 44.81798950 43.26633078 H 56.54294114 43.75317540 43.53768980 H 56.40119975 45.40865049 44.16585755 H 57.63100448 45.02014742 42.92836304 N 54.52279394 45.14492121 40.26993457 N 55.70438370 44.76673650 40.93052813 C 55.71975363 45.59445054 38.17576733 H 56.64153132 45.74985120 38.73502758 C 55.70091954 45.72380943 36.78811765 H 56.62446262 45.96082878 36.26011201 C 53.72102688 45.94313705 41.14139700 C 53.03408515 47.20502857 43.74684983 N 54.14817667 46.56076639 43.59596832 O 52.68961530 46.51388292 40.80110777 C 52.71370083 47.87756401 45.00090819 C 53.24662278 48.51070621 47.28304412 H 53.92428764 48.49415325 48.13449904 C 53.58584796 47.86044997 46.10696137 H 54.53026267 47.32592738 46.01566314 O 52.54208979 49.82138446 49.62149908 H 52.15923835 50.32188211 50.36674668 NAME = C17H20ClN5:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H20ClN5/c1-23(2)10-4-9-19-16-13-11-12(18)6-7-14(13)21-17-15(22-16)5-3-8-20-17/h3,5-8,11H,4,9-10H2,1-2H3,(H,19,22)(H,20,21) # SMILES : CN(CCCNC1=Nc2cccnc2Nc2c1cc(Cl)cc2)C # Smarts: Unknown # Reference code: IDIMOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.61184240 35.31461902 37.27303300 C 22.74663694 36.04039012 34.99342560 H 23.28055115 36.03480964 34.04393566 C 21.55065173 36.74033270 35.14078071 H 21.10001525 37.27839233 34.30708441 C 20.86293865 36.74007582 36.36368585 N 19.60161558 37.30678188 36.41169294 C 19.07201657 37.85400302 37.46506984 N 17.81696445 38.36766328 37.37175523 C 16.99120361 38.26817943 36.18459033 H 17.60727188 38.49750431 35.30396813 H 16.63473416 37.22992513 36.04411899 C 15.80134837 39.22617429 36.29141635 H 15.17497727 39.09980180 35.39625048 H 16.16171297 40.26586559 36.26385513 C 19.73654088 39.30129115 40.89564918 C 20.49885738 38.30312267 41.50024603 H 20.80453358 38.39690687 42.54064120 C 20.88365251 37.19983226 40.74688791 H 21.50303435 36.42815584 41.20588425 C 20.49924019 37.05416773 39.40346364 N 20.89850639 35.91557641 38.69620093 H 21.46643120 35.27983092 39.25504335 C 19.67950999 38.04232795 38.81778318 C 19.33478514 39.17289753 39.57106171 H 18.73682508 39.95824896 39.11418863 H 17.29416670 38.61072504 38.22358340 C 14.90928030 39.00197955 37.52018179 H 14.61178627 37.94229057 37.55023265 H 13.97203603 39.58992588 37.41469129 N 15.56928063 39.30213294 38.80493463 C 15.72355865 40.73648300 39.03539226 C 14.88095282 38.66605847 39.92388645 H 13.84056109 39.03128515 40.05444199 H 14.84798154 37.57981337 39.76984853 H 15.43133363 38.86486654 40.85252922 Cl 19.26576861 40.71573234 41.80367972 H 16.26450164 40.89935358 39.97659006 H 16.30893713 41.19462493 38.22864924 H 14.74849040 41.26396392 39.09606602 C 23.23014857 35.32119117 36.08185680 H 24.14388929 34.72819876 36.01215624 NAME = C16H17NO3S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H17NO3S/c1-4-11-17(12-15-8-7-14(3)20-15)21(18,19)16-9-5-13(2)6-10-16/h1,5-10H,11-12H2,2-3H3 # SMILES : C#CCN(S(=O)(=O)c1ccc(cc1)C)Cc1ccc(o1)C # Smarts: Unknown # Reference code: DERTUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.92268890 50.94241989 36.73981864 N 38.67055329 48.61237605 35.71973369 C 39.82803132 46.14129003 36.19921289 O 38.35653331 46.72068288 34.11220897 O 37.26591820 46.66097383 36.39588253 C 38.57807727 49.17899937 37.08440132 C 40.87217240 45.78233201 35.34504826 C 39.66319456 49.23419052 34.82840861 C 41.02712783 49.26033359 35.36021101 C 36.82586494 52.31057887 36.74460418 C 41.09128209 45.35545688 38.09255885 C 39.93090313 45.92557128 37.57652991 C 38.04166296 52.85506024 37.05743813 C 38.94319416 51.76250762 37.25524426 C 38.22103247 50.61938409 37.05550399 C 35.49434008 52.88496573 36.43380159 H 39.53537517 49.07074962 37.62208337 H 37.80935073 48.60192837 37.61123083 H 39.33129028 50.26638929 34.63672040 H 39.62590801 48.70071773 33.87033466 H 38.26233165 53.91372158 37.13708004 H 39.10098287 46.18652785 38.23120671 H 35.54798110 53.97911303 36.45514437 H 40.77396683 45.94962734 34.27410724 H 39.99820305 51.80877499 37.50274684 H 35.14547857 52.57529553 35.43809927 H 34.73663375 52.56280275 37.16285348 C 42.02318477 45.20829589 35.87768805 C 42.15576631 44.98836300 37.25566477 C 43.39201931 44.34271473 37.82032007 H 44.26204230 44.50131249 37.17108586 H 43.25277826 43.25551199 37.92144127 C 42.13521387 49.28573723 35.84523549 H 42.83704906 44.92604435 35.20825906 H 43.12250538 49.29520327 36.25591630 H 43.63087853 44.73276803 38.81805803 H 41.16982553 45.18538592 39.16745504 NAME = C22H25NO:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H25NO/c24-21-9-19-4-2-1-3-18(19)8-20(21)13-23-14-22-10-15-5-16(11-22)7-17(6-15)12-22/h1-4,8-9,13,15-17,24H,5-7,10-12,14H2/b23-13+/t15-,16+,17-,22- # SMILES : Oc1cc2ccccc2cc1/C=N/C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 # Smarts: Unknown # Reference code: IDOJIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.29529515 40.32994475 52.82393042 C 44.20250840 42.23650508 52.45873529 C 44.08677985 43.66545281 52.61705895 C 42.97574914 44.19040614 53.25630592 H 42.90098712 45.27215831 53.36855082 C 40.80652700 43.87235405 54.41691396 H 40.71467647 44.95245754 54.53861529 C 39.82475199 43.03274375 54.89583114 H 38.95248194 43.45122075 55.39852689 C 39.93406086 41.62847145 54.74314612 H 39.14843843 40.97904226 55.12817778 C 41.03185627 41.09094838 54.10961415 H 41.12616087 40.01062425 53.98692195 C 42.06274148 41.92662697 53.60366095 C 41.95418499 43.35430716 53.75746438 H 47.43699574 40.50327175 46.27181084 H 47.70005389 41.88181132 45.19461350 H 46.70006645 44.16577116 45.77340954 O 45.04506470 44.48216125 52.14795854 H 45.75060171 43.87528682 51.73157295 N 46.30361052 42.38552092 51.31855988 C 45.34771456 41.65939483 51.78376142 H 45.36725126 40.55870817 51.67730069 C 47.40180322 41.76537334 50.61171533 H 48.33651925 42.03367064 51.13284599 H 47.31213402 40.66065367 50.62954088 C 47.51556940 42.23921846 49.14787972 C 48.72020326 41.52485340 48.49703303 H 48.58154504 40.43227694 48.55665204 H 49.63918650 41.76010282 49.05970050 C 48.87439808 41.95719123 47.02854784 H 49.73740122 41.43587132 46.58581685 C 47.59541822 41.59371268 46.25276100 C 46.39084518 42.31565136 46.88247969 H 45.47333125 42.05445706 46.33266311 C 46.61481266 43.83765343 46.82164168 H 45.74920143 44.36556114 47.25231597 C 47.89497548 44.20083224 47.59597639 H 48.05380819 45.28958073 47.55707611 C 47.74361910 43.76437602 49.06404437 H 48.64637680 44.03549991 49.63663520 H 46.90039191 44.29601864 49.52933191 C 46.24178883 41.88248226 48.35169094 H 45.36811926 42.37747452 48.80286965 H 46.05894361 40.79580476 48.41147942 C 49.09867829 43.47880600 46.96489608 H 49.22842389 43.79857720 45.91863066 H 50.02485869 43.74841750 47.49761133 NAME = C12H3Cl7:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H # SMILES : Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl # Smarts: Unknown # Reference code: IDUCUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 29.44316830 15.22866605 24.87283496 C 28.55588328 21.08377892 26.01392303 C 27.52287454 23.17760655 25.34844272 C 27.74634731 21.81825064 25.14729370 H 27.27254669 21.32032263 24.30402785 C 28.77282894 19.63546710 25.75470134 C 29.94845147 17.89164706 24.52112031 C 29.72265940 19.23721948 24.81027959 H 30.30903168 19.99373240 24.29190154 Cl 26.50611567 24.02788470 24.24103433 C 29.15857276 21.73913653 27.09933303 C 28.94048317 23.11098658 27.31485421 C 28.11514539 23.83905444 26.43561305 C 28.03397141 18.63571216 26.40731762 C 28.24584200 17.28747205 26.13156965 H 27.66452772 16.52570695 26.64527975 Cl 30.18093602 20.84869968 28.16709214 Cl 29.68272754 23.90521648 28.64616808 Cl 27.84151067 25.51564135 26.69050278 Cl 26.82459998 19.06400564 27.57532756 Cl 31.14154368 17.47059935 23.34529537 NAME = C10H17NO5S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H17NO5S/c1-3-4-9-5-6-15-17(13,14)11-10(9,7-9)16-8(2)12/h11H,3-7H2,1-2H3/t9-,10-/m1/s1 # SMILES : CCC[C@@]12CCOS(N[C@]2(C1)OC(=O)C)([O])[O] # Smarts: Unknown # Reference code: NUTVOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.98332779 19.26299277 22.89485951 C 24.07604243 19.13354471 20.65068404 H 23.61098863 18.19621912 20.96666440 H 24.84320832 18.91850263 19.89367411 C 26.78498315 24.15382092 22.98569227 C 25.59228438 23.30570039 22.53620601 C 24.90052856 22.47196897 23.60753716 C 25.75754778 21.79968639 22.57225421 O 25.05562125 21.08791230 21.53752591 C 24.74346438 23.91253335 21.42722952 C 23.89534517 25.11081662 21.86967110 C 23.04579971 25.67876811 20.73197584 H 27.08788787 23.88986622 24.00809499 H 26.45574789 25.20337132 23.02822580 H 25.27958369 22.50938197 24.62696288 H 23.82723171 22.31339558 23.51565588 H 23.33661871 19.79700985 20.18745184 H 25.40540277 24.21051584 20.59682419 H 24.08454415 23.13958272 21.00949882 H 24.53976521 25.90848266 22.27208073 H 23.24362386 24.80271526 22.70270201 H 22.44260464 26.53232291 21.06850499 H 23.67347503 26.02386492 19.89782059 H 22.35639084 24.92125237 20.33230599 S 28.32460027 21.49489112 21.91920124 O 28.86573633 22.93638137 22.39187647 C 28.02487681 24.09332541 22.09822910 N 27.01935631 21.26955282 22.94350108 O 27.87805706 21.61089337 20.55093988 O 29.33073032 20.55699596 22.32841444 H 28.69196850 24.93722867 22.30781053 H 27.78184431 24.09124519 21.02616559 H 27.00827255 20.34053505 23.36607163 NAME = C16H22Cl2O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H22Cl2O/c1-10-8-12-13(2,3)6-5-7-14(4)15(12,9-11(10)19)16(14,17)18/h8,12H,5-7,9H2,1-4H3/t12-,14-,15+/m1/s1 # SMILES : CC1=C[C@@H]2C(C)(C)CCC[C@@]3([C@@]2(CC1=O)C3(Cl)Cl)C # Smarts: Unknown # Reference code: IFORIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.77873415 19.82989329 16.58886201 O 14.20782820 20.10659984 17.54499912 H 18.92864242 20.03815726 19.40777292 C 16.05672330 20.59121831 18.98188383 H 16.69072847 19.70610936 18.80792099 H 15.36779496 20.31889656 19.78727208 H 18.06900807 20.16031078 21.74504395 H 16.32163278 20.45610961 21.75170421 H 18.09860728 19.62824400 17.10800000 H 17.18329405 23.11441201 16.14133643 C 15.66074112 21.79428013 16.73752330 H 19.72209259 22.93421017 16.29600612 H 18.48857378 20.76530801 15.81029499 C 14.79965954 21.99505597 15.52702234 H 13.79896848 22.34643503 15.81472462 H 14.64789925 21.04726372 14.99239880 H 15.24540690 22.72570635 14.84158002 Cl 16.55713961 24.57554956 19.95203504 Cl 14.74968866 22.57838943 20.99169557 C 16.91907567 21.79078976 19.31707318 C 16.35146065 22.83569753 20.27091750 C 17.51938955 21.98406451 20.72971191 C 18.90275474 22.62238633 20.78988594 H 19.10779743 22.91956521 21.82961397 H 18.91068480 23.55475275 20.21511587 C 19.63975971 20.81176262 19.07947209 C 19.06677223 21.48418981 17.80691342 C 17.72848687 22.29278221 18.12113150 H 18.06123392 23.31184408 18.35662394 C 16.83599636 22.43213986 16.92355282 C 15.20751762 20.79154571 17.72997441 C 17.29956343 20.94198708 21.80973755 H 17.37992923 21.40926164 22.80112616 C 20.08933063 22.47749059 17.22587566 H 20.31401293 23.29189410 17.92806336 H 20.54178876 20.25912328 18.77106153 C 20.01687077 21.68705283 20.28367357 H 20.90310658 22.29586482 20.05106785 H 20.33284813 21.00986567 21.09174094 H 21.03405356 21.96760916 16.98849039 NAME = C15H22Cl2N2O:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H22Cl2N2O/c1-10(2)8-9-18-14(13(16)17)19-15(20)12-6-4-11(3)5-7-12/h4-7,10,13-14,18H,8-9H2,1-3H3,(H,19,20)/t14-/m1/s1 # SMILES : CC(CCN[C@@H](C(Cl)Cl)NC(=O)c1ccc(cc1)C)C # Smarts: Unknown # Reference code: IFOYEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 31.81701914 35.67773407 32.90856110 O 28.26150917 34.42991655 29.21974073 N 29.46276987 35.51151130 30.83178514 N 31.68769731 35.66916353 29.76885523 C 28.29877583 35.22138477 30.16208737 C 30.72825275 34.87266963 30.50553296 H 30.45915479 34.00550351 29.88309466 C 31.41845940 34.33213107 31.76460780 H 32.37438625 33.87378438 31.50276731 H 31.04135131 35.14673870 27.85752818 C 27.08008210 35.94762543 30.64458189 C 26.01994150 36.11638082 29.74417323 H 26.12709629 35.71234118 28.73816884 H 22.56266363 37.52005114 31.44420307 H 29.46179213 36.23206540 31.54558186 H 31.95312808 36.49240552 30.31426598 C 31.24560635 36.06687345 28.42669299 H 30.29518926 36.63088198 28.45640228 C 32.32867110 36.88513255 27.73015367 H 32.49998209 37.82115640 28.29312024 H 33.27236881 36.31967896 27.77949515 C 32.02630904 37.23796082 26.26304902 H 31.84052700 36.28985367 25.72720650 C 30.77820036 38.11705950 26.10836131 H 29.86946391 37.61953650 26.47130847 H 30.89125585 39.05866783 26.66806005 H 30.61098544 38.37768048 25.05398471 C 33.24479689 37.90782762 25.61701294 H 34.13824842 37.27170506 25.68666455 H 33.06589466 38.12145169 24.55407801 H 33.47694048 38.86334745 26.11208596 C 26.93613723 36.43207706 31.95117513 H 27.71725276 36.26752086 32.69507951 C 25.76593444 37.08273615 32.33881497 H 25.66490126 37.43648480 33.36597146 C 24.71197906 37.27638432 31.43691443 C 24.86059749 36.77689989 30.13344791 H 24.04859571 36.90466647 29.41549731 C 23.46149888 38.00621293 31.84610127 H 23.36365531 38.05905325 32.93727886 H 23.46795467 39.03852798 31.46435265 NAME = C24H21N3O:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C24H21N3O/c25-14-17-5-7-18(8-6-17)15-27-16-20(21-3-1-2-4-22(21)27)13-23-24(28)19-9-11-26(23)12-10-19/h1-8,13,16,19H,9-12,15H2/b23-13- # SMILES : N#Cc1ccc(cc1)Cn1cc(c2c1cccc2)/C=C/1\N2CC[C@@H](C1=O)CC2 # Smarts: Unknown # Reference code: IFUNON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C -1.20599039 7.66698133 14.45685256 C -2.38292511 7.51322348 13.73389649 H -2.76834870 6.52116410 13.50493314 C -3.07845337 8.64889507 13.28479202 C -2.57569574 9.92932449 13.57074298 H -3.11132990 10.80787072 13.21528390 C -1.39940173 10.06780313 14.29932791 C -4.28545131 8.50049503 12.53690068 N 1.27157601 10.31625776 15.39278676 N 1.13136293 13.38732619 18.52815977 C 1.30180366 11.35315527 16.28897983 H 0.81506067 11.28645633 17.25553197 C 2.02497027 12.42186122 15.76520200 C 2.45962176 11.99869750 14.44891699 C 3.21113272 12.60325943 13.43052777 H 3.60674483 13.61145084 13.55304367 C 3.44282054 11.89549610 12.25581496 H 4.02358692 12.35587635 11.45710179 C 2.93679935 10.59443299 12.07399336 H 3.12958410 10.07001495 11.13876202 C 2.18817375 9.96790921 13.06616848 H 1.78561121 8.96676476 12.91545766 C 1.96759506 10.68254414 14.24571821 C 2.30464147 13.68852880 16.37205157 H 2.90209165 14.39481619 15.78921548 C 1.90177472 13.23333772 19.78345801 H 1.28271490 12.65042444 20.48079977 H 2.79184403 12.63339977 19.55451760 C 0.56127202 9.06913140 15.57927392 H 1.23685857 8.23024307 15.35174959 H 0.31525934 8.99107462 16.64844745 C -0.70530830 8.94087888 14.75279023 H -0.66597882 6.78062307 14.79379429 H -1.01190949 11.06449392 14.50831969 O 2.96787836 16.32855735 17.46456489 C 1.92716328 14.15247482 17.59109948 C 1.73003309 15.72063794 19.47618681 C 0.19664685 15.55829050 19.38763320 H -0.24123419 15.68732974 20.38886026 H -0.22976361 16.34140166 18.74680642 C -0.10946937 14.14200172 18.81737835 H -0.68395830 14.20534757 17.88431622 H -0.70052281 13.54527310 19.52718605 C 2.30059102 15.49900246 18.07719537 C 2.29290931 14.61208024 20.39259138 H 3.38331354 14.70979771 20.47759267 H 1.87862743 14.73185542 21.40495266 H 2.01379105 16.72034107 19.82548020 NAME = C20H18N2O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H18N2O/c1-15-3-7-17(8-4-15)19-11-13-22(21-19)20(12-14-23)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b20-12+ # SMILES : O=C/C=C(/n1ccc(n1)c1ccc(cc1)C)\c1ccc(cc1)C # Smarts: Unknown # Reference code: IGAQAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.52158776 25.58478853 16.04706722 H 31.57954734 25.40492143 16.24465729 C 29.59775009 24.54421719 16.23411023 C 28.24967365 24.80768986 15.96467207 H 27.50938359 24.01966275 16.10903441 C 30.05198277 23.18594523 16.69497704 H 29.20241700 22.54602998 16.96141571 H 30.62054136 22.67361307 15.90472286 H 30.71238680 23.25923391 17.56984017 O 26.96557446 27.80411584 11.55854168 N 28.57880253 29.49665127 15.70297106 N 28.48533219 30.77991377 15.27026638 C 28.71177600 31.53909938 16.34865087 C 28.94840739 30.72416820 17.49900718 C 28.85536686 29.43232388 17.05225424 H 28.94440867 28.48364277 17.56581307 C 28.32646621 28.42091829 14.83536679 C 28.76175329 27.09269126 15.32814709 C 30.11484769 26.83973688 15.60802563 H 30.85087515 27.63079801 15.46307779 C 27.83378646 26.06031403 15.51581941 H 26.77896841 26.24828897 15.31684728 C 27.72421705 28.64168903 13.63512948 H 27.38641666 29.64743255 13.38970844 C 27.55806403 27.61717208 12.61616345 H 28.02244663 26.62571240 12.83374271 C 28.70414488 33.00012866 16.24830020 C 28.43967095 33.63222377 15.01967083 H 28.24285107 33.01673521 14.14322449 C 28.94636866 35.19823439 17.25943873 H 29.14751719 35.80377770 18.14458962 C 28.95798099 33.80874996 17.36569166 H 29.16886421 33.35348205 18.33326682 H 29.15507729 31.03703555 18.51508016 C 28.43039948 35.01718569 14.92246428 H 28.22296499 35.48309111 13.95736941 C 28.68246158 35.83100679 16.03935987 C 28.66171778 37.33081966 15.92108557 H 29.35399564 37.67964411 15.14148904 H 28.94462875 37.81325312 16.86453410 NAME = C10H13ClN2O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H13ClN2O/c1-12-10(14)8-4-2-3-5-9(8)13-7-6-11/h2-5,13H,6-7H2,1H3,(H,12,14) # SMILES : ClCCNc1ccccc1C(=O)NC # Smarts: Unknown # Reference code: MAMBIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 61.56836759 57.01996375 55.14642319 H 61.33860322 57.93647882 54.78672737 C 62.34726632 56.19460699 54.38349576 C 62.54386484 56.57787946 52.96023812 C 61.68170095 57.48529157 52.32418277 H 60.80619049 57.85237294 52.86137065 C 61.87527029 57.90427407 51.01372913 H 61.18148204 58.60136754 50.54739022 C 62.97522936 57.40506985 50.30807089 H 63.15713758 57.72641774 49.28204639 C 61.35545407 56.75845262 56.55745382 H 61.08648916 55.70588132 56.70163604 H 60.53670437 57.39132183 56.91736767 H 62.25631904 56.95885494 57.15817586 N 64.43183401 55.06807679 52.77409652 H 64.14477790 54.79553196 53.72101602 C 65.65100645 54.55580407 52.20806767 H 65.51358959 54.31027165 51.13961486 H 65.88332868 53.61036617 52.71566165 Cl 67.35829471 55.75604138 54.02080414 C 63.83748339 56.48883603 50.89072112 H 64.67351430 56.10760746 50.30732668 C 63.63458921 56.02207126 52.21317398 C 66.85984100 55.48786134 52.31119568 H 66.64551848 56.47840928 51.89505164 H 67.72452510 55.05653129 51.79301170 NAME = C20H22Cl2Si:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H22Cl2Si/c1-20(2,3)14-17-18(15-10-6-4-7-11-15)19(23(17,21)22)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3/t17-/m1/s1 # SMILES : CC(C[C@@H]1C(=C([Si]1(Cl)Cl)c1ccccc1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: IHIKUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 24.90031361 35.27174141 35.00620401 C 23.35126667 35.20747283 31.98010868 H 23.93322234 34.27234921 31.93350628 C 21.91462152 34.91595839 32.46511527 C 21.77579830 35.35424079 33.76062384 C 23.48010701 35.99701042 30.67366191 H 22.74967107 35.60304443 29.94734191 C 24.87441594 35.97427806 29.99808946 C 25.21378467 34.55132736 29.51831682 H 26.17042148 34.54206577 28.97703402 H 24.43953555 34.16751150 28.83789193 H 25.31053206 33.84331783 30.35356520 H 24.03100676 36.58744986 28.07033988 C 25.96945307 36.47372193 30.95675512 H 26.09211510 35.81136723 31.82530804 C 20.91732020 34.28688721 31.58033704 C 19.57614354 34.70904422 31.57992825 H 19.26887106 35.51156356 32.24912190 C 18.64777556 34.11966273 30.72638513 H 17.61374664 34.46432146 30.73353040 C 19.03779399 33.09439170 29.86070838 H 18.30864718 32.63254912 29.19529995 C 20.36848871 32.67264558 29.84441399 H 20.68213396 31.87790847 29.16758010 C 21.30270679 33.27193086 30.68695197 H 22.34227908 32.94450955 30.66140442 C 20.70387687 35.22933695 34.74393283 C 19.92250522 34.06314717 34.85281575 H 20.10938715 33.22839210 34.17828842 C 18.92631646 33.96305591 35.82001656 H 18.33683030 33.04897834 35.89373539 C 20.46554903 36.27934815 35.64961537 C 18.68511299 35.02336587 36.69774902 H 17.90398672 34.94248952 37.45342546 C 19.46009015 36.18120708 36.60919416 Cl 23.68829135 38.08440186 33.71201545 H 23.18810190 37.04497656 30.84951961 C 24.81099226 36.90796457 28.77631854 H 25.76857238 36.91785221 28.23646945 H 24.58566813 37.94048917 29.07924328 H 26.94071036 36.51839737 30.44363546 H 25.74289011 37.48128213 31.33201143 H 21.07305136 37.18290245 35.58739288 H 19.28595738 37.00977837 37.29567876 NAME = C17H15FO3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H15FO3S/c1-10-7-11(2)16-15(8-10)17(12(3)21-16)22(19,20)14-6-4-5-13(18)9-14/h4-9H,1-3H3 # SMILES : Fc1cccc(c1)S(=O)(=O)c1c(C)oc2c1cc(C)cc2C # Smarts: Unknown # Reference code: OCAMIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.33585844 14.19892384 13.10022439 H 26.18091912 13.73182191 12.12521503 C 26.18897902 13.40520161 14.24023813 C 25.83253895 11.94783363 14.19085105 H 24.90047932 11.74497761 14.73736344 H 25.70233413 11.61310509 13.15530142 H 26.61371781 11.32963813 14.65578426 S 27.16488415 17.22929072 17.72586482 O 26.31543416 13.50348296 16.69616357 O 27.94405821 18.03077329 16.79890093 O 27.61670740 17.01809531 19.09197759 C 26.86113723 15.67191131 16.96822969 C 26.74109950 15.43224809 15.54584069 C 26.88932322 16.19111028 14.37641875 H 27.18460510 17.23750190 14.43061967 C 26.68092610 15.56799795 13.14607355 C 26.40161237 14.07706987 15.44232204 C 26.58964020 14.48562544 17.61130318 C 26.82789223 16.34136380 11.86039097 H 27.58865986 15.89054307 11.20711970 H 25.88550596 16.35828289 11.29377243 H 27.12362260 17.37979987 12.05140225 C 26.51720254 14.07512559 19.03091694 H 26.87681999 14.88079537 19.67615824 H 25.48235972 13.82167438 19.30585441 H 27.13072802 13.17963796 19.20018248 C 25.51465213 17.93350998 17.80406210 C 25.02068484 18.65504001 16.71620303 H 25.65103450 18.82284538 15.84589128 C 23.72335492 19.16506829 16.77676943 H 23.32487819 19.73376968 15.93738731 C 22.93047988 18.95865456 17.90646506 C 23.46203259 18.23891201 18.97247699 C 24.74734074 17.71513862 18.94993577 H 25.14648120 17.17110922 19.80368532 F 22.69888016 18.04563885 20.07514157 NAME = C22H19Cl2N5S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H19Cl2N5S/c1-13-5-4-6-15(11-13)27-21-25-10-9-19(28-21)20-14(2)26-22(30-20)29(3)16-7-8-17(23)18(24)12-16/h4-12H,1-3H3,(H,25,27,28) # SMILES : Cc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)N(c1ccc(c(c1)Cl)Cl)C # Smarts: Unknown # Reference code: IJUBEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.42552205 31.06347845 31.96855299 H 40.68085011 30.27107972 32.04657031 C 41.17833479 32.17622684 31.16304287 H 40.24103795 32.25348547 30.61075980 H 40.86090113 34.72386993 30.20637334 Cl 43.62470189 35.48153747 26.56798325 S 45.78055901 36.04458308 31.37094144 N 45.93419465 38.43555882 30.08154650 N 47.76223234 37.73679193 31.40628336 N 46.79877847 31.98521641 34.33616752 N 46.00562734 33.72180134 32.87468621 C 44.74515130 37.08693346 28.42114380 H 45.67606286 36.58655371 28.16179696 C 43.56718384 36.72170428 27.77084344 C 42.36095535 37.36250061 28.09769462 C 42.35463886 38.36320211 29.07220464 H 41.41212030 38.84584585 29.32315508 C 43.52841262 38.71843262 29.72812788 H 43.51427085 39.48050392 30.50597548 C 44.73010136 38.07860051 29.40664322 C 46.56173238 37.53148706 30.89139932 C 48.11897990 36.70406575 32.23252714 C 47.18815044 35.68079548 32.34996817 C 47.14615424 34.42906653 33.06876315 C 48.15603545 33.92907642 33.91063734 H 49.08399591 34.45955065 34.09538776 C 47.91182699 32.69670113 34.51404008 H 48.65765794 32.25567525 35.18087031 C 45.88586264 32.54990991 33.50494435 C 43.58482596 31.96823990 32.59574416 C 42.61454216 30.95278589 32.68025307 H 42.79761332 30.08035335 33.31025489 C 42.13523469 33.19420184 31.06554501 C 43.33061393 33.08519449 31.78407972 H 44.07637688 33.86944598 31.72040887 C 49.45643833 36.78217148 32.90258543 H 50.10248027 35.93921124 32.61830553 H 49.95008028 37.71282558 32.60527603 H 49.36257478 36.77129312 33.99789744 C 41.90709322 34.39145009 30.17872377 H 42.14132742 34.15488241 29.12965192 H 42.54350569 35.23441549 30.47511803 N 44.75401724 31.78765608 33.34414264 H 44.80683719 30.93022811 33.88525650 C 46.60577854 39.68610445 29.73613242 H 47.26043408 39.56430957 28.85820922 H 45.84895112 40.44565718 29.51066608 H 47.21860506 40.00801825 30.58366073 NAME = C12H11BrO4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H11BrO4/c1-15-12(14)9(6-13)4-8-2-3-10-11(5-8)17-7-16-10/h2-5H,6-7H2,1H3/b9-4+ # SMILES : BrC/C(=C\c1ccc2c(c1)OCO2)/C(=O)OC # Smarts: Unknown # Reference code: PELNIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.23355398 21.46340989 21.43073135 C 8.67509206 20.24814741 20.93999370 H 8.13757722 19.72484262 20.15191887 C 9.83420833 19.71156981 21.51439558 C 7.05661492 23.28909156 21.96518430 H 6.19151377 23.11341933 22.62833309 H 6.95831631 24.23524486 21.41688995 O 8.26321571 23.31030066 22.74384122 O 7.15573818 22.20224710 21.02288379 H 16.46051544 16.86962610 23.42036140 Br 11.95986349 16.63678747 21.17042267 C 10.53030717 20.36841553 22.55100604 C 10.02836083 21.60280503 23.05316768 H 10.53653236 22.12272165 23.86352611 H 10.16047259 18.72670852 21.18601926 C 11.72708391 19.84756418 23.18549376 H 11.91352937 20.22080289 24.19653146 C 12.69033045 18.99934889 22.72748859 C 13.77003008 18.66748187 23.70343044 C 15.79911835 17.50033158 24.02080590 H 15.40510273 16.94084320 24.87824625 H 16.33573268 18.38352084 24.38964137 C 12.77726468 18.46462051 21.34969849 H 12.23323968 19.07443840 20.62474348 H 13.80669368 18.30236219 21.03008730 O 14.73160034 17.88662645 23.13682934 O 13.81454961 19.03511938 24.86419532 NAME = C16H20N2O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H20N2O2/c17-15-16-8-4-7-12(16)9-14(19)18(16)13(10-20-15)11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10,17H2/t12-,13+,15+,16-/m1/s1 # SMILES : O=C1C[C@@H]2[C@]3(N1[C@@H](CO[C@@H]3N)c1ccccc1)CCC2 # Smarts: Unknown # Reference code: ILICOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.57644461 23.81776667 14.03789259 C 22.37231181 23.68826899 13.34900277 C 21.84420067 22.42064924 13.09099102 C 22.53269376 21.28831239 13.52494665 C 23.73977249 21.41884290 14.21621979 H 23.05607326 22.29953479 16.68676930 H 23.98826821 24.80828990 14.23782023 H 21.84578059 24.57976207 13.00766497 H 20.90188873 22.31771534 12.55299326 H 22.12785626 20.29474279 13.33125574 C 22.75136296 23.63941464 18.42195145 C 23.42705467 22.46799771 17.70140729 H 23.56731875 24.92296875 20.03588196 H 21.73856506 23.40019359 18.77106433 H 22.66363401 24.50086544 17.74105380 H 23.24272417 21.54507850 18.27038113 O 25.89594574 20.86211248 16.59318441 N 25.35652304 23.56909007 16.53254683 C 25.77650429 24.85644988 16.75412466 C 26.41827185 21.65188747 15.52410528 C 25.57297497 22.90009770 15.24864463 H 27.44601249 21.97790129 15.77271735 H 26.47068964 20.99936686 14.64395577 H 26.18644251 23.61255340 14.67332181 H 24.24984455 20.52498819 14.57298349 N 25.56088004 20.74540198 18.93613216 C 25.11822457 23.85128883 18.89671277 C 23.73210976 23.94713611 19.55943364 C 24.94086848 22.81722688 17.72295574 C 25.88534027 21.60131239 17.84117631 H 25.86726784 23.47931950 19.60593812 H 23.64275287 23.17910493 20.34235627 H 26.90925808 21.99407521 18.00254970 H 24.67352655 20.26829680 18.77908243 H 26.27795486 20.03128619 19.05444142 O 26.21549239 25.61476642 15.89517258 C 25.59756849 25.15445691 18.23365658 H 26.55122044 25.51973859 18.63497446 H 24.87639604 25.97781694 18.34115913 NAME = C22H18ClNO3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H18ClNO3/c1-2-26-22(25)20-19(15-9-5-6-10-16(15)23)18-14-8-4-3-7-13(14)11-12-17(18)27-21(20)24/h3-12,19H,2,24H2,1H3/t19-/m0/s1 # SMILES : CCOC(=O)C1=C(N)Oc2c([C@@H]1c1ccccc1Cl)c1ccccc1cc2 # Smarts: Unknown # Reference code: ILIQOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.80551698 27.85392091 20.10004325 H 23.82355959 27.44325632 19.86704371 C 25.27548259 28.99402166 19.44562901 H 24.66480704 29.48755888 18.69029290 C 25.60234456 27.23439707 21.05697326 C 31.51263385 26.29787221 18.02120893 H 32.00095501 25.43522049 17.56849496 C 30.77324490 26.14671758 19.21337545 H 30.69374180 25.16513369 19.68069641 O 29.19259654 32.05994425 19.65163136 C 29.74819880 30.88057032 19.17457306 C 30.48876436 31.04469174 17.98479699 H 30.56370938 32.04084153 17.55131048 C 31.09080964 29.95450701 17.41149713 H 31.66338820 30.06294530 16.48989950 C 30.98539808 28.67376055 18.01212592 C 31.61477999 27.54171744 17.43707568 H 32.18654954 27.67632058 16.51753484 C 30.22684137 28.52369889 19.22352433 C 26.52998376 29.50187676 19.76321116 H 26.88639692 30.39584544 19.25052733 Cl 27.79402432 26.88748477 22.56244151 O 27.96053143 29.87914701 23.65976831 O 27.73864162 32.14377668 23.58785467 N 28.36868282 33.32882201 21.30185922 C 28.69053938 32.07567293 20.91630510 C 28.51521768 30.93420845 21.66531707 C 28.71247672 29.56076948 21.04592071 H 29.22056332 28.92354475 21.78121662 C 29.58188714 29.66342837 19.80403199 C 30.14754708 27.22869095 19.79790220 H 29.58920438 27.07730781 20.71844975 C 28.04098121 31.08160356 23.02658211 C 27.35766487 29.86296840 24.97407016 H 27.61418942 30.79179761 25.49879880 H 27.83543743 29.01414593 25.47873351 C 25.85356690 29.67276541 24.87383180 H 25.61373357 28.76592816 24.30392737 H 25.38195363 30.53269295 24.38208765 H 25.42095475 29.57457299 25.87920308 C 27.35906208 28.90679916 20.72680587 C 26.86338940 27.75685101 21.35916251 H 28.08366748 33.39582589 22.28601306 H 28.81376232 34.10216447 20.82461994 NAME = C18H23NO3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H23NO3/c1-12(2)16-20-17(18(3,4)22-21-16)19-15-11-7-9-13-8-5-6-10-14(13)15/h5-12,16-17,19H,1-4H3/t16-,17+/m1/s1 # SMILES : CC([C@H]1OOC([C@H](O1)Nc1cccc2c1cccc2)(C)C)C # Smarts: Unknown # Reference code: IMNATX10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.40404406 33.22025579 34.78503942 H 37.16712036 31.58753381 35.41594590 N 35.78227379 35.48344991 38.76621189 O 33.47413635 35.86824498 38.56831257 C 34.79261619 36.45778845 38.47951457 C 31.09327078 36.15103602 38.39032106 C 31.03294343 34.95023936 37.43828507 C 36.11809191 34.45756289 37.87964440 C 35.51008454 34.31722814 36.63909897 C 36.87934132 32.38877433 36.09666991 C 37.51871912 32.48603886 37.35895407 C 38.52515702 31.56584139 37.75161154 C 38.82721569 32.72839065 39.84553538 C 37.85061133 33.63895956 39.49618676 C 37.15747124 33.54118711 38.26271538 H 35.86949049 35.24629513 39.74821602 H 34.69031723 34.97458078 36.35757619 H 38.78891551 30.76266671 37.06181676 H 37.63712495 34.45896379 40.18213113 H 31.00265936 35.78514050 39.42614912 H 31.82691984 34.22559458 37.65099793 H 31.13679764 35.27313272 36.39129704 H 30.06416150 34.44216008 37.53326141 H 28.99135114 36.66029977 38.19323279 O 33.78302393 38.56378187 39.03808828 O 32.50555432 37.86207658 39.25459444 C 32.46422549 36.82078433 38.29321789 C 34.87917328 37.68761539 39.42024064 C 29.96862653 37.15447206 38.11212204 C 34.79729261 37.32743632 40.90376411 C 36.10483106 38.53673813 39.09575367 H 32.63435985 37.26466999 37.28989439 H 34.93717455 36.82411840 37.44655925 H 29.98785507 37.99471112 38.81562278 H 30.04895689 37.56408643 37.09411359 H 35.71711641 36.83058691 41.24332728 H 33.94201123 36.67496333 41.10988552 H 34.68257068 38.24599351 41.49197410 H 37.01789697 37.95736388 39.27696913 H 36.12222175 39.43436097 39.72599384 H 36.09482672 38.84936888 38.04404239 C 39.16296329 31.67502641 38.96810035 H 39.93301056 30.95724004 39.25047656 H 39.34757711 32.82922732 40.79780322 NAME = C20H19NO5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H19NO5/c1-3-26-19(24)17(21-12(2)22)20(25)16-11-7-6-9-14(16)13-8-4-5-10-15(13)18(20)23/h4-11,17,25H,3H2,1-2H3,(H,21,22)/t17-,20-/m1/s1 # SMILES : CCOC(=O)[C@H]([C@@]1(O)C(=O)c2ccccc2c2c1cccc2)NC(=O)C # Smarts: Unknown # Reference code: INEFAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.64797508 33.36129731 36.49286362 C 49.99135928 33.58985695 34.45185183 H 49.45525712 32.64303799 34.40834556 C 51.43108602 33.82021862 30.51442845 H 50.17386522 30.07873727 30.69403073 H 49.23855585 30.47438438 32.99491487 O 49.14222793 34.11934962 29.68667145 H 51.74735533 33.98267370 28.44961284 C 50.17175002 35.96631619 30.88688167 C 50.00992443 36.78242633 29.76862159 H 49.66196236 36.33437627 28.83997501 C 50.28105353 38.14812847 29.84915485 H 50.14709176 38.78244050 28.97302882 C 50.71167595 38.69797500 31.05681743 H 50.92166879 39.76467518 31.13030994 C 50.85434277 37.88781525 32.17984656 H 51.15408876 38.34039834 33.12386826 C 50.59334739 36.51131413 32.11685439 C 50.69147637 35.64112619 33.30427189 C 51.36305145 36.02058376 34.47626615 H 51.91333966 36.95940387 34.50589786 C 51.35075128 35.20579413 35.60547762 H 51.89105831 35.52091149 36.49825064 C 50.65549927 33.99160124 35.60436288 C 50.02637983 34.39013952 33.30415721 C 49.38495388 33.92610016 32.06527596 C 49.97777515 34.46849101 30.76324240 H 48.47111682 33.52235361 30.08827120 O 51.38282393 31.71874933 29.29745094 O 51.10787944 31.72797220 31.55444903 C 51.31765301 32.30711514 30.35665556 C 50.83063033 30.29892651 31.54540200 H 51.78104837 29.76982598 31.38558495 C 50.19441902 29.94982714 32.87266600 H 50.00317559 28.86942729 32.91706648 H 50.85244205 30.21496969 33.71024015 H 52.07533011 34.06667555 31.36913043 H 53.23669232 35.16499434 27.22085850 O 53.50998565 35.69380992 30.47392854 N 52.03614145 34.37301160 29.34015835 C 53.05769090 35.28774895 29.40724175 C 53.55778366 35.78516353 28.06674644 H 54.65165490 35.83561537 28.09130331 H 53.17962220 36.80558022 27.91613525 NAME = C28H18Cl2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C28H18Cl2/c29-21-13-5-11-19-23-15-7-1-3-9-17(15)27(25(19)21)24-16-8-2-4-10-18(16)28(23)26-20(24)12-6-14-22(26)30/h1-14,23-24,27-28H/t23-,24+,27-,28+ # SMILES : Clc1cccc2c1[C@@H]1c3c([C@H]2[C@@H]2c4c([C@H]1c1c2c(Cl)ccc1)cccc4)cccc3 # Smarts: Unknown # Reference code: INOGUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.46223976 42.27797801 35.29685009 C 34.47202111 39.76933433 35.23577261 C 35.23374857 38.79789947 34.59300165 C 36.62787929 38.84564257 34.65225770 C 36.37745010 43.44683808 33.72964055 C 36.07097297 43.13794416 32.40198591 C 36.82460545 42.18562185 31.71640484 C 37.88381864 41.53920005 32.35858044 C 39.30614158 41.16113882 34.44514765 C 38.76670611 39.99428111 35.43464769 C 40.07132088 42.22010044 35.20445006 C 37.26216339 39.85920925 35.36476826 C 37.43127829 42.80126633 34.37284735 C 38.18887740 41.83912530 33.68470551 H 33.38503301 39.75410913 35.18855279 H 34.73450858 38.00453412 34.03750474 H 37.22523879 38.09481478 34.13406599 H 35.78600027 44.18628657 34.27153124 H 35.24460174 43.64421170 31.90345376 H 36.59076978 41.94641276 30.67915073 H 38.47472191 40.79356552 31.82421453 H 39.97913005 40.66786718 33.73618329 H 39.23350465 39.06228218 35.09367645 Cl 34.13644664 42.01470373 36.70497527 C 35.11927478 40.78152199 35.94764135 C 42.10949343 43.29016567 36.00871883 C 41.34776598 44.26160052 36.65148978 C 39.95363526 44.21385743 36.59223373 C 40.20406444 39.61266192 37.51485089 C 40.51054158 39.92155584 38.84250553 C 39.75690910 40.87387815 39.52808660 C 38.69769591 41.52029995 38.88591100 C 37.27537296 41.89836118 36.79934379 C 37.81480843 43.06521889 35.80984375 C 36.51019367 40.83939956 36.04004138 C 39.31935115 43.20029075 35.87972318 C 39.15023626 40.25823367 36.87164408 C 38.39263715 41.22037470 37.55978593 H 43.19648153 43.30539087 36.05593865 H 40.79551427 38.87321343 36.97296019 H 41.33691281 39.41528830 39.34103768 H 39.99074477 41.11308724 40.56534070 H 38.10679265 42.26593449 39.42027691 H 36.60238450 42.39163282 37.50830815 H 37.34800989 43.99721781 36.15081499 H 41.84700596 45.05496588 37.20698670 H 39.35627575 44.96468522 37.11042545 NAME = C12H24N2O2S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C12H24N2O2S/c15-17(16,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h11-14H,1-10H2 # SMILES : O=S(=O)(NC1CCCCC1)NC1CCCCC1 # Smarts: Unknown # Reference code: IPOFIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.72774929 37.95040436 37.90341245 N 38.35433132 40.24326087 39.40427208 H 38.37979716 40.65792804 38.47343323 C 37.15758916 39.44762583 39.72651131 H 37.16608187 39.33280851 40.82231251 C 37.28721514 38.05368487 39.09911809 H 38.21515534 37.58320894 39.45513887 C 36.06820358 37.17946455 39.41721858 H 36.16828952 36.20279383 38.92145687 H 36.04378496 36.97415929 40.50120047 C 34.75850828 37.86058107 39.00289727 H 33.89904372 37.23538349 39.28645025 C 34.63134422 39.25445211 39.62802547 H 33.71279906 39.74965242 39.28097205 H 34.53260232 39.15616020 40.72247002 C 35.84833154 40.13279159 39.31141138 H 35.77229304 41.10629900 39.81439290 H 35.88346304 40.33211051 38.22509541 O 37.95721845 42.04685499 41.24729686 S 38.96878889 41.31875783 40.50424306 N 39.58324645 40.24326087 41.60421404 H 39.55778061 40.65792804 42.53505289 C 40.77998861 39.44762583 41.28197481 H 40.77149590 39.33280851 40.18617361 C 40.65036264 38.05368487 41.90936803 H 40.54787255 38.16259950 43.00327461 H 39.72242243 37.58320894 41.55334725 C 41.86937419 37.17946455 41.59126754 H 41.76928825 36.20279383 42.08702925 H 41.89379281 36.97415929 40.50728565 C 43.17906949 37.86058107 42.00558885 H 44.03853405 37.23538349 41.72203588 H 43.20982848 37.95040436 43.10507367 C 43.30623355 39.25445211 41.38046065 H 44.22477872 39.74965242 41.72751407 H 43.40497545 39.15616020 40.28601610 C 42.08924623 40.13279159 41.69707474 H 42.16528473 41.10629900 41.19409322 H 42.05411473 40.33211051 42.78339071 O 39.98035933 42.04685499 39.76118926 NAME = C12H14N4O4S2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) # SMILES : COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC # Smarts: Unknown # Reference code: OHADAD01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.38415803 34.19656601 29.98844177 H 22.27379854 33.73149638 29.09274215 N 23.01017450 36.15035755 31.06572410 H 22.81929976 35.58589231 31.90598653 N 25.68084487 36.73813973 30.87751823 H 25.21591243 35.81716623 30.86124910 O 22.36760764 33.83894002 32.28060926 O 21.98242158 32.15626798 30.78525399 O 25.57351954 34.03974206 30.67396428 C 21.80697231 31.25658964 31.89890251 H 20.97239671 31.58215536 32.53142267 H 21.59020152 30.28448971 31.44865371 H 22.72159827 31.20762459 32.50197287 C 22.25976107 33.43613124 31.12935074 C 22.79201860 35.53167223 29.88072901 C 23.44078613 37.50519817 31.18695922 C 22.50510284 38.50478681 31.43264371 H 21.45258525 38.22854548 31.48047558 C 22.91145789 39.82868895 31.59351881 C 25.21931040 39.15096991 31.26400978 C 24.81981665 37.81720300 31.10413062 H 26.19480904 31.80489005 29.36849980 H 26.57702152 31.60593980 31.10661182 H 22.17353219 40.60758607 31.78012123 C 24.26737313 40.13971059 31.50477476 H 24.59984967 41.17041062 31.62578820 S 28.14144559 37.88524353 30.51312433 N 27.46439644 35.35690977 30.40082603 H 28.45680920 35.31474594 30.18734411 O 27.60706634 33.15168809 30.13420727 H 26.27537877 39.39528563 31.19502712 C 27.00580120 36.67325757 30.61716976 C 26.76649867 34.17247071 30.42549125 C 26.99199298 31.84745000 30.12043864 H 27.79811116 31.15530810 29.86426234 NAME = C15H21N3O4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)17-12(10-19)13(20)18-16-9-11-7-5-4-6-8-11/h4-9,12,19H,10H2,1-3H3,(H,17,21)(H,18,20)/b16-9+/t12-/m0/s1 # SMILES : OC[C@@H](C(=O)N/N=C/c1ccccc1)NC(=O)OC(C)(C)C # Smarts: Unknown # Reference code: IPUVUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.70201004 28.16512567 26.89441603 C 38.74527225 28.19716349 25.00903461 C 38.66624495 28.00025693 23.61979081 C 37.43713331 27.60803064 23.05548330 H 37.37816846 27.45643237 21.97851461 C 36.32475288 27.42107314 23.86677135 H 35.37725958 27.11737793 23.42148139 C 36.41283919 27.61988763 25.25001972 H 35.53614535 27.47181923 25.88033926 H 39.69458354 28.50191955 25.45320083 O 40.16142099 27.95035445 18.75936136 O 43.12838156 28.13470283 15.47494065 N 39.84299618 28.04958083 21.52632648 N 41.01255280 28.26618930 20.87877927 H 41.84795780 28.59028632 21.38775096 N 42.42413652 28.55673519 17.54245266 H 41.48736368 28.40107511 17.16964888 C 39.85682321 28.20928002 22.80609163 H 40.77588411 28.51482160 23.33697610 C 41.09452946 28.20313466 19.50766728 C 42.51631386 28.49229883 18.97965300 H 43.17734043 27.65528344 19.27406937 C 43.51462420 28.25168477 16.77120180 C 43.24790368 27.84103831 13.15557800 H 42.73597786 28.80189016 13.01774558 H 42.48880985 27.05199579 13.22932313 O 43.51354319 29.64181850 20.93954756 H 44.36519189 29.17765418 20.96388460 C 43.13538992 29.78730915 19.55990320 H 44.00266163 30.05784251 18.94291681 H 42.40695279 30.60808381 19.52186615 O 44.65081017 28.12964836 17.21473067 C 44.12113832 27.86901785 14.41033733 C 44.78710329 26.50953396 14.63704935 H 44.02644711 25.72515409 14.74558441 H 45.41791970 26.51814742 15.53149075 H 45.41183224 26.25862030 13.76907243 H 43.86666294 27.64643461 12.27022813 C 45.13620825 29.01242423 14.33867409 H 45.77044130 29.04018771 15.23044980 H 44.61981022 29.97627540 14.23815957 H 45.77744867 28.87767321 13.45711281 NAME = C18H21BrO4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H21BrO4/c1-2-23-17(21)18(22,15-5-3-4-6-16(15)20)12-11-13-7-9-14(19)10-8-13/h7-12,15,22H,2-6H2,1H3/b12-11+/t15-,18-/m1/s1 # SMILES : CCOC(=O)[C@]([C@@H]1CCCCC1=O)(/C=C/c1ccc(cc1)Br)O # Smarts: Unknown # Reference code: IQEQOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 53.92946053 53.31320091 61.97327531 C 57.80240393 57.62862661 66.06263955 H 56.89175831 57.54764589 66.65983994 C 57.94770291 56.98267630 64.89553973 C 56.96737048 56.11456567 64.24345284 C 55.72490971 55.77339649 64.81173320 H 55.45094663 56.15164231 65.79655082 C 54.82537022 54.94830372 64.14639534 H 53.86990125 54.69314095 64.60111849 C 55.16064231 54.44476983 62.88751152 C 56.38181145 54.75580749 62.29468312 C 57.27068429 55.58430970 62.97660906 H 57.47419790 59.84052919 67.66148624 H 58.08128915 62.18078718 68.65318165 H 57.90228904 63.89921526 66.87117744 C 57.23040023 62.03417007 65.96331077 H 56.87932520 62.50547580 65.03364542 H 56.35308764 61.97019242 66.62896818 C 57.74781885 60.62486487 65.66286793 H 56.95146102 60.00115523 65.23435512 O 59.98783378 58.55327232 65.81455149 O 58.43912312 57.98404877 69.01850344 O 60.31358121 57.16076677 68.04006129 C 58.86499422 58.51050016 66.67022132 H 58.89173751 57.11888690 64.36414095 H 58.22824155 55.82990604 62.51531018 C 59.17695913 57.87205523 68.05700262 C 60.66522585 56.51291925 69.29366089 H 60.73282227 57.28347947 70.07417158 H 59.85255265 55.82656033 69.57037538 C 61.97846233 55.79392653 69.07951208 H 62.27819838 55.28819942 70.00707497 H 62.77301293 56.49749931 68.80062253 H 61.89170373 55.03780115 68.28900754 H 60.66521293 59.04710944 66.31615644 O 60.49524818 60.47616307 67.77550730 C 58.29714280 59.93707734 66.93322194 C 59.34121296 60.84017125 67.57791432 C 58.87430519 62.24360559 67.88909543 H 59.71346012 62.80977183 68.31082175 C 58.30367711 62.90784851 66.61755711 H 59.12739665 63.07614224 65.90529398 H 58.54937095 60.66450324 64.90904661 NAME = C21H13FIN3O2S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H13FIN3O2S2/c22-15-10-12-16(13-11-15)25-19(14-6-2-1-3-7-14)20(23)29-21(25)24-30-18-9-5-4-8-17(18)26(27)28/h1-13H/b24-21- # SMILES : Fc1ccc(cc1)n1/c(=N/Sc2ccccc2N(=O)=O)/sc(c1c1ccccc1)I # Smarts: Unknown # Reference code: IQOLAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.09289549 32.46183110 36.15939420 O 21.31612583 32.56872152 37.44651881 N 22.53868429 32.51577516 37.28242832 C 24.82262099 32.44366674 38.20656632 C 23.42656481 32.51223740 38.41764216 C 22.86882903 32.57791605 39.69937535 H 21.78520860 32.62786539 39.78064911 C 23.69730425 32.57861718 40.80797843 H 23.27345199 32.63030726 41.80940013 C 25.08746387 32.51397042 40.62205660 C 25.64337606 32.44782242 39.35350682 F 31.29455235 32.32444845 41.51603367 N 27.12808613 32.26806720 37.02164410 N 29.37013166 32.21818277 36.31725387 C 27.99721334 32.28597577 36.07260223 H 35.51586264 31.88689607 35.67086356 C 33.60682347 30.93646376 36.01123669 H 34.04081299 30.04076826 36.45486379 C 32.22408536 31.04194643 35.88380881 H 31.58166368 30.23079967 36.22478998 C 29.86648387 32.25037162 37.65955265 C 30.82253223 32.30190474 40.24634196 C 30.08800245 31.19856961 39.82374900 H 29.90339044 30.37432489 40.51024291 C 29.61250773 31.17554929 38.51531869 H 29.03611755 30.32555826 38.15510638 I 30.16325646 32.41835612 32.07663579 S 27.73848622 32.44222864 34.31852031 H 25.75077340 32.51726646 41.48742352 H 26.72051527 32.39927082 39.21477110 C 29.46405990 32.43462096 34.03153658 C 30.18725746 32.30564425 35.17715215 C 31.65111432 32.18759202 35.30982049 C 32.48768219 33.22243130 34.86863226 H 32.04596723 34.11790812 34.43243951 C 33.87172903 33.11232522 34.99573016 H 34.51162433 33.92415072 34.65082270 C 34.43422577 31.97105364 35.56865492 C 30.59206229 33.35522801 38.11011888 H 30.77421724 34.19312741 37.43946522 C 31.08708345 33.38164961 39.41248367 H 31.66241668 34.22719049 39.78459006 NAME = C18H17ClFNO3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H17ClFNO3/c1-9-5-15-18(8-9,17(23)24-2)16(22)11-6-13(20)12(19)7-14(11)21(15)10-3-4-10/h6-7,10,15H,1,3-5,8H2,2H3/t15-,18-/m1/s1 # SMILES : COC(=O)[C@]12CC(=C)C[C@H]1N(C1CC1)c1c(C2=O)cc(c(c1)Cl)F # Smarts: Unknown # Reference code: IQONUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.30985277 24.85383662 30.22123198 H 19.74669534 27.25603647 30.81068732 Cl 15.65448288 26.05040315 33.89968816 F 15.97940197 23.88747556 35.87314119 O 20.11922551 21.16591112 35.00884283 N 20.03828356 24.07819943 32.09126127 C 20.18266649 21.69976451 31.14702039 H 19.15122532 21.55328047 31.50926948 C 20.12654737 22.07207219 34.18394649 C 19.03070741 23.04533465 34.05223626 C 17.99354460 23.00744298 34.99654397 H 18.02370311 22.24245853 35.77162986 C 16.96864748 23.92535913 34.95410192 C 16.95089739 24.90819658 33.95144711 C 17.95833134 24.95851184 32.99707915 H 17.90622016 25.71798235 32.22309170 C 19.02256192 24.03391641 33.02777986 C 20.02363724 25.04595111 31.03127967 C 20.29830258 26.49480134 31.35964957 H 20.48779046 26.73021930 32.40516466 H 20.51657131 19.15867038 29.99755935 C 21.05034447 20.52025730 31.53255414 H 21.77841798 20.15071531 33.57213970 C 21.11041371 19.35140672 30.89121529 H 21.75272919 18.54287070 31.24130278 C 21.33506082 25.67652795 30.63834312 H 21.50881411 25.86112338 29.58022540 O 23.42450983 23.45246397 33.24098597 O 22.07695781 23.58988436 35.05553268 C 20.84092443 22.88163534 31.89003763 H 21.73867506 23.18802103 31.33768721 C 21.86761825 20.88717986 32.76385633 H 22.93080896 20.98889440 32.50219104 C 21.31700822 22.25408816 33.22004009 H 22.21970853 25.38331783 31.20195483 C 22.40312777 23.14883940 33.82443724 C 23.03932838 24.46682612 35.67880421 H 22.60609341 24.72756239 36.64764415 H 23.19292864 25.36385349 35.06661860 H 23.99818315 23.95115656 35.80907609 NAME = C17H19NO8:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H19NO8/c1-22-9-25-14-7-12(17(16(14)23-2)8-24-10-26-17)15(19)11-5-3-4-6-13(11)18(20)21/h3-7,14,16H,8-10H2,1-2H3/t14-,16+,17+/m1/s1 # SMILES : COCO[C@@H]1C=C([C@]2([C@H]1OC)COCO2)C(=O)c1ccccc1N(=O)=O # Smarts: Unknown # Reference code: IQOPAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 40.58456201 45.72759956 37.54239417 H 42.37172707 42.90937298 40.84847204 C 42.16668731 44.14016861 38.48030336 H 42.58754052 44.28942331 37.46873858 C 41.20197836 45.29843218 38.76115542 H 40.41590923 44.95554870 39.46273606 C 42.07523522 46.32821041 39.41213387 C 39.30172599 46.29643590 37.69907273 H 38.88396889 46.33338650 36.67866911 H 38.67741101 45.67261994 38.35906887 C 42.10594142 41.83794081 37.85923550 H 41.37768748 41.01957377 37.83262772 H 42.36185383 42.13113576 36.82702345 O 39.29917640 47.57619642 38.29057873 H 41.74514622 47.35480851 39.55966726 C 39.86634374 48.58394124 37.45441345 H 39.75581984 49.53422697 37.98767020 H 39.33224357 48.64426991 36.49029849 H 40.93378112 48.39825492 37.25524767 O 44.58637512 43.98377371 38.81188757 O 44.32164965 42.41388448 40.42878633 O 45.34357514 46.08740863 40.93235457 C 43.35977128 44.33740041 39.47718512 C 43.33861686 43.40858389 40.72358265 H 43.59967834 43.96864551 41.63497588 C 45.30090350 43.11502321 39.68844048 H 45.87505826 42.39844931 39.08729105 H 45.95265814 43.71001429 40.35359262 C 43.25458751 45.81352164 39.81263931 H 43.01629924 41.49860394 38.37487832 C 44.28930792 46.57049929 40.54289185 C 44.07074353 48.06705842 40.69534284 C 43.50133729 48.68186671 41.81546625 C 43.88461611 50.87251372 40.90798489 H 43.81307562 51.95603883 40.98994312 C 44.45255655 50.28452245 39.77483813 H 44.82813133 50.90981633 38.96524047 C 44.54575262 48.89734988 39.67341285 H 44.99711793 48.44007819 38.79301634 O 42.57778536 48.42905957 43.93573894 O 42.91858263 46.63284930 42.74163160 N 42.96030929 47.85432159 42.91720114 C 43.40866458 50.06798041 41.93753628 H 42.96125745 50.48600283 42.83634627 NAME = C18H25ClO2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H25ClO2/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-17H,9-11H2,1-3H3/t13-,15+,16-,17+/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](c1ccccc1)Cl)C(C)C # Smarts: Unknown # Reference code: IQOYES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.53714007 37.89548954 32.20846786 H 40.21701299 37.05269286 32.33231903 C 38.68461359 38.26424330 33.25297211 H 38.69758713 37.70914931 34.19091231 H 39.07415942 42.70418522 24.07925298 H 40.24302996 44.02747572 24.17877348 C 40.50753726 43.85249246 27.06030033 H 39.61385840 44.48206277 27.22850386 C 40.86699458 43.23449919 28.41574558 H 41.71860844 42.54718470 28.31639183 C 41.16438546 44.27920136 29.48546938 H 41.42572316 43.76963767 30.42517530 H 40.24685632 44.86056984 29.67930086 C 41.96362052 45.84953663 27.69468133 H 41.09373786 46.52061038 27.80701136 C 41.65690296 44.78588517 26.63667519 H 41.40532035 45.27010043 25.68285435 C 40.10698644 42.79773946 25.99501423 H 39.30940970 42.19228856 26.45426937 C 41.23730426 41.83723552 25.60074892 H 41.66266668 41.31284089 26.46644174 H 42.05508654 42.35830642 25.08228791 H 40.85576287 41.06873831 24.91486062 C 39.49602354 43.46144858 24.75402465 H 38.68637582 44.15404326 25.02555734 H 41.67559607 46.92179102 30.28790665 O 39.72440338 42.44080715 28.87683388 O 41.02558504 40.59107625 29.18443544 C 39.95009906 41.14909318 29.19763687 C 38.61618720 40.49310432 29.57412107 H 37.85097035 41.27097356 29.64322622 Cl 38.12746303 39.49329838 28.12300881 C 38.65359626 39.68356123 30.83694927 C 39.52495206 38.59787983 31.00620296 C 37.79835038 40.04537039 31.88505459 H 37.11477631 40.88582157 31.75499132 C 37.81401195 39.34130165 33.08957730 H 37.14253311 39.63272327 33.89697511 C 42.29341971 45.22935322 29.05927508 H 43.21179334 44.62593788 28.93820294 H 42.80026262 46.48236417 27.36081371 H 42.56596388 44.19110193 26.44943959 C 42.56267974 46.29067846 30.12727444 H 43.39100113 46.95020062 29.83301303 H 42.82488161 45.83336331 31.09155172 NAME = C19H20O7:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H20O7/c1-18-7-13(9-2-3-24-8-9)26-16(21)11(18)6-15(20)19(23)12-4-10(5-14(18)19)25-17(12)22/h2-3,8,10-14,23H,4-7H2,1H3/t10-,11-,12-,13-,14-,18+,19+/m0/s1 # SMILES : O=C1O[C@@H](C[C@@]2([C@H]1CC(=O)[C@@]1([C@H]2C[C@@H]2C[C@H]1C(=O)O2)O)C)c1cocc1 # Smarts: Unknown # Reference code: IRIKUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.07315045 24.38804569 19.73668097 H 8.53966643 23.62037830 19.16438836 C 10.46284483 24.72943359 19.20451779 H 10.46489344 24.80658994 18.10939954 H 11.23318930 24.01246499 19.50509039 C 10.60839716 26.11042958 19.84557780 H 11.37840944 26.74853129 19.39834466 C 9.20841648 26.68630548 19.61051191 O 10.76098720 27.29180002 21.99277891 O 9.99011786 27.34495811 25.05181472 O 5.95208320 27.20279652 26.97620281 C 9.16377162 24.02238124 21.21747035 H 9.79227435 23.12378418 21.27998667 H 8.17101019 23.74303124 21.59768299 C 10.84020162 25.99592487 21.37179816 C 12.24355005 25.44805949 21.70545017 C 11.33194095 25.47239257 24.11092809 C 10.05217426 24.77613332 23.56955137 C 9.72050789 25.17897918 22.07737665 H 8.90826607 25.91992271 22.12725657 C 8.88552220 25.20104638 24.48142401 H 7.93988787 24.79084110 24.09457670 H 9.03616271 24.77334878 25.48527447 C 8.74980503 26.71028564 24.59938398 H 8.55056937 27.15066462 23.60787428 C 7.68087028 27.16578199 25.53995500 C 6.79061118 26.40805445 26.24968563 H 6.61430575 25.34353964 26.33956934 C 11.19939430 26.91230426 24.62193068 C 10.26051075 23.25795584 23.73713342 H 9.35266125 22.68886414 23.50064384 H 10.52133121 23.03692653 24.78111711 H 11.07248262 22.86868967 23.10820534 O 8.85726907 27.83058546 19.49247061 C 7.36912358 28.53257156 25.85580442 H 7.87955326 29.41502806 25.48760936 C 6.32472842 28.49634608 26.72629804 H 5.75298149 29.25683544 27.24290030 H 11.44236119 27.87478769 21.61766752 O 13.06905248 25.17929775 20.85083162 O 12.16864134 27.61734149 24.80473448 C 12.54403517 25.32606267 23.18349900 H 13.27816758 26.10459152 23.44415298 H 13.05929202 24.36645609 23.32404281 H 11.58126660 24.93968407 25.04675252 NAME = C22H16F7OP:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H16F7OP/c23-21(24,25)20(22(26,27)28)18-13-7-8-14-19(18)31(29,30-20,17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-14H,15H2 # SMILES : FC(C1(OP(c2c1cccc2)(F)(Cc1ccccc1)c1ccccc1)C(F)(F)F)(F)F # Smarts: Unknown # Reference code: IRULEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 6.56913137 24.50163911 18.43058532 F 8.62069147 24.56319162 17.69771158 F 6.98116577 24.14023495 16.31665677 F 5.32530865 22.00530550 18.50245477 F 5.84503817 21.63306522 16.41588178 F 6.54610457 20.27636777 17.97833296 C 9.93935872 21.14435291 15.07360962 H 9.98912348 21.06232246 13.98811026 C 8.81569988 21.71680920 15.66889502 H 7.99478544 22.07932585 15.05401571 C 8.76443655 21.81353710 17.05953478 C 7.63483699 22.39649223 17.89304605 C 7.43698686 23.92052894 17.57580096 C 6.31145261 21.57946280 17.68737249 H 8.48197785 19.57273893 20.18736726 H 7.77205616 20.93465757 21.05076102 H 10.14378866 18.16071702 21.26893448 C 10.86740873 18.48963732 23.27270219 H 11.38644228 17.53211121 23.31906185 P 9.58712726 21.61521957 19.64666346 F 11.06723428 20.86945375 19.94922388 C 9.81810414 21.35383828 17.85010721 C 10.94339779 20.78068637 17.24704727 H 11.76367868 20.42162223 17.86236573 C 10.99659152 20.67705550 15.85812770 H 11.86978210 20.22996765 15.38362301 C 10.13594721 23.18944779 20.40029761 C 11.50211214 23.49514685 20.47516682 H 12.23529478 22.79660896 20.08011950 C 11.92433357 24.68886888 21.05915982 H 12.98839396 24.92162336 21.09743311 C 10.99260042 25.57418275 21.60161317 H 11.32538280 26.50182612 22.06743949 C 9.63236633 25.26758126 21.54439811 C 9.20269520 24.08989050 20.93532058 H 8.13978651 23.87299746 20.86657021 C 8.72283171 20.44979440 20.80663001 C 9.48671820 20.06371552 22.04010919 C 10.16369107 18.84067934 22.12168119 H 8.89731761 25.95301500 21.96588987 C 9.52947857 20.92920478 23.14205033 H 9.00798710 21.88614943 23.09562160 C 10.23569638 20.58265805 24.29331815 H 10.25864875 21.26861175 25.14019806 C 10.90775550 19.36123266 24.36263465 H 11.45760416 19.08815270 25.26317758 NAME = C19H20FN3O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H20FN3O2/c1-14-6-7-18-17(12-14)23(19(24)25-18)13-21-8-10-22(11-9-21)16-5-3-2-4-15(16)20/h2-7,12H,8-11,13H2,1H3 # SMILES : Cc1ccc2c(c1)n(CN1CCN(CC1)c1ccccc1F)c(=O)o2 # Smarts: Unknown # Reference code: ISUNIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.94784889 41.92148403 21.65121812 N 24.94476068 42.27534635 22.91651611 C 28.92986422 42.06903108 20.22096982 H 29.32518361 41.77663982 19.23945151 H 28.96121086 43.17722575 20.29052217 C 27.47833992 41.61279807 20.32802943 H 26.87767742 42.14340331 19.57410345 H 27.42590988 40.52578062 20.09977131 C 27.74060060 41.26405753 22.69089957 H 27.68366155 40.15826316 22.60663293 C 29.19208959 41.70789419 22.59768634 H 29.25687504 42.79264908 22.81838260 C 25.52686515 41.64134848 21.75236348 H 25.28397656 40.56446637 21.84279412 H 25.04014104 42.03398515 20.84581653 C 25.26967273 44.76304522 22.46280431 H 25.80499429 44.66619017 21.51945898 C 25.43822709 47.27237088 22.29017906 H 26.52681879 47.28565734 22.13509371 H 24.96961769 47.33967689 21.29767922 H 25.16934941 48.17695330 22.84847815 O 24.27912067 40.37036116 24.11621995 O 23.90833857 42.50386166 24.89251744 H 27.34192274 41.54632296 23.67437185 H 29.78393497 41.17193854 23.34454065 C 24.37787825 41.56413717 23.96847313 C 24.20244441 43.75927598 24.39890314 C 23.93006518 44.98367784 24.97210761 H 23.42083592 45.06319801 25.93047478 C 24.34316154 46.11755753 24.25516729 H 24.14692549 47.10365414 24.67634702 C 25.00294932 46.02782013 23.02076925 C 24.85491281 43.64262062 23.16750524 F 31.36165180 39.72948765 22.74873271 C 31.94412338 40.58562042 21.86339035 C 33.32066544 40.53871850 21.72806970 H 33.88103861 39.83870622 22.34636162 C 33.94986401 41.35981810 20.78878811 H 35.03153133 41.32141462 20.67026451 C 33.17515266 42.21379869 20.00735712 H 33.64770525 42.86102639 19.26907008 C 31.79009427 42.26324875 20.17049567 H 31.21107342 42.95669880 19.56373259 C 31.12422950 41.44943022 21.10672779 NAME = C22H19N3O3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H19N3O3/c26-19-17-11-12-22(18(17)20(27)25(19)16-9-5-2-6-10-16)21(28)24(14-23-22)13-15-7-3-1-4-8-15/h1-10,14,17-18H,11-13H2/t17-,18+,22+/m0/s1 # SMILES : O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1CC[C@]12N=CN(C1=O)Cc1ccccc1 # Smarts: Unknown # Reference code: IVULAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.45586149 40.58513178 15.26042068 H 20.71793101 40.37188562 16.03461305 C 23.25482287 40.59739266 13.99469468 C 24.60640291 41.28030171 14.37169246 C 25.66793225 40.17286817 14.29453351 C 24.98642548 38.93233209 13.66293633 H 24.73426107 38.20268027 14.44262162 H 25.63532842 38.42701369 12.93923353 C 23.70998182 39.49412576 13.02062497 H 23.92342180 39.96476737 12.04905810 H 22.92720783 38.73972032 12.87370184 C 18.75661608 41.45453816 13.73578081 C 17.68400098 41.26459781 14.61207396 H 17.69393491 41.75170034 15.58892755 C 16.60077775 40.46218187 14.24608362 H 15.77022151 40.32319148 14.93802178 C 16.58516040 39.83950813 12.99839548 H 15.74166882 39.21234293 12.71059241 C 17.65408377 40.02426087 12.11691832 H 17.64352058 39.54400146 11.13851022 C 18.73264603 40.82702527 12.48249380 H 19.56418112 40.97426473 11.79126091 O 22.33887369 42.29300658 12.41334520 O 23.99483794 42.71554756 16.25919411 N 21.16695731 41.53116186 14.28053431 C 22.24823659 41.59415964 13.40830646 H 24.77723334 42.11603809 13.68026792 C 24.63036856 41.78742588 15.80296072 C 19.94053920 42.30575588 14.13684826 H 19.73794606 42.83357454 15.07917610 H 20.16337502 43.06054543 13.36928830 O 26.89444353 39.12854914 16.14287418 N 25.51746351 40.96909811 16.52714884 C 26.13028367 39.97511765 15.73098323 H 26.54476157 40.48425891 13.70989055 C 25.72013461 41.08731577 17.93487132 C 26.11043260 41.31789235 20.68247269 C 25.69859172 40.10207186 20.13390219 H 25.52958574 39.23976180 20.77826622 C 25.49647725 39.98246241 18.76005203 H 25.16965773 39.04039103 18.32490203 C 26.13499272 42.30701685 18.47474410 H 26.30100919 43.16059069 17.82045957 C 26.32439158 42.41859520 19.85124442 H 26.64438746 43.37058077 20.27389724 H 26.26445783 41.40761662 21.75753709 NAME = C16H20S2Si2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H20S2Si2/c1-19(2,3)9-7-13-11-15-16(17-13)12-14(18-15)8-10-20(4,5)6/h11-12H,1-6H3 # SMILES : C[Si](C#Cc1cc2c(s1)cc(s2)C#C[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: IXANEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 23.81353274 31.09524892 28.16329877 C 22.60718793 32.36334535 28.85093828 H 22.32342801 33.09474784 28.08286724 H 21.69287086 31.86724011 29.20637228 H 23.04869136 32.90974146 29.69487023 C 24.30466757 29.86596323 29.49951814 H 24.76459269 30.37742200 30.35536336 H 23.42116820 29.32069871 29.86111304 H 25.02533655 29.13248169 29.11454179 C 23.06537185 30.19770764 26.68969652 H 23.77473460 29.47349121 26.26778945 H 22.16095380 29.65191636 26.99389520 H 22.78783837 30.90464795 25.89681453 C 25.31990806 31.98223964 27.59264754 C 26.32428452 32.57108725 27.20592077 C 27.46781364 33.25593063 26.77821005 C 28.30053628 32.95589032 25.70814714 H 28.13037736 32.10223563 25.05844999 C 29.35487870 33.88355499 25.59411146 S 27.99930743 34.69571863 27.64301849 Si 34.88045154 37.68513791 24.00126771 C 36.08669950 36.41690320 23.31371301 H 36.37022297 35.68539697 24.08177247 H 37.00115037 36.91288202 22.95844810 H 35.64522694 35.87064115 22.46967763 C 34.38957664 38.91449332 22.66501572 H 33.92965791 38.40310636 21.80912450 H 35.27318208 39.45964080 22.30350122 H 33.66897728 39.64807319 23.04993478 C 35.62858908 38.58259361 25.47493305 H 34.91931216 39.30697450 25.89670300 H 36.53316015 39.12818753 25.17083540 H 35.90586538 37.87563536 26.26788864 C 33.37395955 36.79827851 24.57181516 C 32.36959119 36.20944420 24.95858375 C 31.22607081 35.52459769 25.38631335 C 30.39335043 35.82463629 26.45637844 H 30.56350488 36.67829497 27.10607164 C 29.33900663 34.89697229 26.57041358 NAME = C8H12O3S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H12O3S/c9-7-3-1-5-8(10)4(11-3)2-6(7)12-5/h3-10H,1-2H2/t3-,4-,5-,6-,7-,8-/m0/s1 # SMILES : O[C@H]1[C@H]2O[C@H]3C[C@@H]1S[C@@H](C2)[C@H]3O # Smarts: Unknown # Reference code: IYIMUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.75919090 37.47349283 35.96038623 S 36.05342247 38.39637952 40.04517369 C 35.52928928 39.55081567 38.71653042 H 34.72505764 40.15667035 39.15392560 C 34.98122592 38.74714106 37.51693023 H 34.17838645 38.07902110 37.85929979 O 34.39810188 39.61293927 36.54062520 H 35.12977262 39.92926170 35.98122515 H 35.91419608 36.15823632 38.13114954 H 36.36282817 41.18218554 37.55228962 O 37.16033602 38.84490176 36.46615191 C 37.75943579 39.53679836 37.58459595 H 38.55936295 40.14189429 37.13818511 C 38.39307280 38.55237332 38.57894417 H 38.75192211 39.12702578 39.45041511 O 39.48881935 37.91559708 37.91170184 H 39.97382561 37.39130878 38.56739848 C 37.32961256 37.53619565 39.04234961 H 37.77635688 36.79896677 39.72583017 C 36.70957686 40.42205246 38.26890520 C 36.69920487 36.86103924 37.82169408 H 37.46871948 36.29939825 37.27217661 H 37.14270823 40.95367816 39.12668592 NAME = C6H6OS4:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H6OS4/c7-6-10-4-5(11-6)9-3-1-2-8-4/h1-3H2 # SMILES : O=c1sc2c(s1)SCCCS2 # Smarts: Unknown # Reference code: BEBNUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 23.84410855 35.83213192 22.43367154 C 22.20215075 35.71472964 23.15406153 C 24.60747350 36.69715961 23.74906985 S 22.19245111 36.37246998 24.82614363 C 23.84500791 36.94657020 24.85357806 H 26.89377705 35.34221112 24.86636812 H 25.43805182 35.81895890 26.97619259 S 26.26314981 37.20735547 23.48071968 H 28.22331823 36.44933378 24.48483917 S 24.32899147 37.84009456 26.28220302 C 27.18488432 36.40142049 24.84184362 C 27.07830824 37.05585223 26.21749722 H 27.85818377 36.60727555 26.85715266 H 27.31257365 38.12743782 26.13693224 C 25.74151062 36.87409522 26.93302316 H 25.81922469 37.23701178 27.96759083 NAME = C16H14OS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3 # SMILES : CC(c1cccc2c1sc1ccccc1c2=O)C # Smarts: Unknown # Reference code: OVIJOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 4.14049838 13.09818636 17.43716819 H 5.00446187 11.54869961 17.30571502 H 4.58208741 12.20203627 18.90459628 C 6.76380684 13.54128475 16.51592420 H 7.70356787 14.10812195 16.53983259 H 6.94123743 12.60955996 15.96217661 H 6.03099256 14.12290290 15.93940336 S 7.10648854 12.83440442 20.78018878 C 6.52006996 14.38252589 20.20357920 C 6.16667200 14.44605052 18.82993230 C 6.26385227 13.22258286 17.93174562 H 7.00934842 12.54385143 18.37807623 C 7.26059540 14.32648935 23.13761238 C 7.44801411 13.10252054 22.46868061 C 7.94313670 11.98330816 23.16526504 H 8.08366753 11.04042894 22.63549830 C 7.58024597 14.39727135 24.50760718 C 5.68298593 15.65569527 18.33738991 H 5.40388241 15.72321263 17.28597162 C 5.89956133 16.71055980 20.48697545 C 5.54535236 16.78460201 19.15295316 H 5.16347190 17.71534878 18.73450784 O 6.60244864 16.59106663 23.13493888 C 6.39189174 15.51468444 21.03985150 C 6.74231632 15.55117395 22.48436104 H 5.81371001 17.56502696 21.15653674 C 8.06757759 13.29738830 25.19249121 H 8.30901902 13.37315436 26.25209259 H 7.42551146 15.35671960 24.99981490 C 8.24909468 12.08219597 24.51330986 H 8.63200393 11.20942088 25.04211579 NAME = C22H21NO3(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H21NO3/c1-3-26-22(25)17-13(2)23-20-15-11-7-8-12-16(15)21(24)19(20)18(17)14-9-5-4-6-10-14/h4-13,17-18,23H,3H2,1-2H3/t13-,17+,18+/m0/s1 # SMILES : CCOC(=O)[C@@H]1[C@H](C)NC2=C([C@@H]1c1ccccc1)C(=O)c1c2cccc1 # Smarts: Unknown # Reference code: IZEFOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.92819598 29.07698090 25.53810159 C 27.50380479 29.41114984 24.25122737 H 27.74838874 29.02004536 22.14155098 H 26.71778959 30.15258564 24.10746185 H 27.47512970 29.55625829 26.40616678 C 29.79954828 22.62051614 21.55138655 C 32.05078331 22.06987178 20.80653694 C 30.67499669 21.85413918 20.75868984 H 28.72166703 22.45825759 21.52970048 H 30.27509559 21.08231305 20.10106177 H 32.71318132 21.46719686 20.18542086 C 30.34135017 23.59385701 22.36743645 C 31.72787252 23.81219075 22.41793448 C 32.59864166 23.05604649 21.64845712 H 33.67913806 23.20639283 21.67722264 O 31.82396326 29.53833081 24.16389717 C 32.04781750 27.29808839 24.85916663 N 33.15214187 25.34811578 23.78941546 C 32.11655375 28.29563551 23.71337204 C 33.25344603 26.32837666 24.86895775 C 31.94937403 24.90224837 23.39114793 O 28.46224864 24.62283938 23.53938622 O 32.36831119 28.03008551 22.55353766 C 29.66946055 24.56791148 23.31708416 C 30.75061504 25.37510050 23.88316552 C 30.67314703 26.51885277 24.84804568 C 29.52031434 27.48572632 24.61922166 C 29.08071818 27.82074044 23.33266139 C 34.60349296 27.03590024 24.81294679 C 31.62659295 30.55878144 23.14832697 C 28.92845265 28.12153977 25.71575536 C 30.82722953 31.67698844 23.78036338 H 30.55359326 26.12674983 25.87311760 H 29.52238066 27.32583854 22.46815048 H 29.25460993 27.86121817 26.72487952 H 31.10238682 30.10146989 22.29907235 H 32.61320101 30.89485649 22.79655234 H 30.65596333 32.47261307 23.04281271 H 29.85296125 31.30630874 24.12275499 H 31.35755660 32.11327573 24.63672667 H 32.08134468 27.87725077 25.79087776 H 33.18982087 25.77868420 25.82616037 H 35.42542897 26.31061131 24.89560271 H 34.72186156 27.59182977 23.87392458 H 34.70035371 27.73981220 25.64866120 H 33.98785525 25.09497901 23.27753281 NAME = C13H18N2O7:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C13H18N2O7/c1-8-3-15(11(18)14-10(8)17)9-2-12(19)5-20-7-21-6-13(12,4-16)22-9/h3,9,16,19H,2,4-7H2,1H3,(H,14,17,18)/t9-,12-,13+/m1/s1 # SMILES : OC[C@@]12COCOC[C@]2(O)C[C@@H](O1)n1cc(C)c(=O)[nH]c1=O # Smarts: Unknown # Reference code: IZUXAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.69166996 21.53707678 16.11513061 O 17.86410074 23.42796385 18.92223945 C 19.56742281 19.99573131 18.69371188 C 19.37186050 21.52221307 18.47468639 C 18.39577497 19.12760211 18.21582231 C 18.55104973 20.13270142 15.97605792 C 19.69579228 21.95985330 17.03944357 C 17.96135188 22.00572590 18.90273259 H 17.59016261 19.12263401 18.96348424 H 18.75878212 18.08833408 18.11738597 H 19.53963347 19.65134426 15.90446256 H 17.97172185 19.99403189 15.05708024 H 19.71591259 23.05565334 16.99025277 H 17.20511464 21.56283627 18.24145679 H 17.66831573 23.72964479 18.02240461 C 19.85644889 19.95661161 20.19963158 C 19.67477273 23.09118509 21.77162024 H 18.93569697 19.99467686 20.79610674 H 20.41540483 19.06709417 20.51135477 H 17.75018747 21.67970674 19.93034540 H 19.34817351 23.48486266 20.81075505 H 17.72381752 24.87262968 23.65108905 C 18.60594331 24.99326058 23.00686451 H 19.20090289 25.80661548 23.44585643 H 18.27285535 25.29834575 22.00791068 O 20.77361908 19.63737769 17.98141153 H 20.68917048 21.58247311 16.76012010 H 21.06165763 18.77414054 18.31863541 O 20.38008108 22.11157383 19.32801272 O 21.56939757 20.25474910 22.76856147 O 19.73469893 23.60282029 25.31267350 N 20.39917015 21.92157128 21.69411544 N 20.64818865 21.96661318 24.00133494 C 20.68428346 21.24412159 20.40248561 C 20.92687797 21.30000951 22.82415434 C 19.90134940 23.15052753 24.18432816 C 19.39697576 23.72382961 22.94216523 H 21.76141315 21.03098543 20.40347244 H 21.01915160 21.53627569 24.84521174 NAME = C13H23NO3Si:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C13H23NO3Si/c1-11(2)14-9(7-8-16-11)13(10(14)15)12(3,17-13)18(4,5)6/h9H,7-8H2,1-6H3/t9-,12-,13-/m1/s1 # SMILES : O=C1N2[C@@H]([C@]31O[C@]3(C)[Si](C)(C)C)CCOC2(C)C # Smarts: Unknown # Reference code: JADZUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 19.06206944 15.31686932 14.63430336 C 18.51311029 16.42045169 13.99133414 C 20.36289807 13.25072808 14.47306735 C 18.13715892 13.47416774 13.29249224 O 18.01144265 16.58636538 12.89988826 H 20.28896584 12.15639288 14.47207150 H 20.88265319 13.57488024 13.56328415 H 18.60414071 13.84035002 12.37185093 H 17.12734261 13.89178148 13.36022803 H 18.06775596 12.38056357 13.25423660 C 19.34881577 16.01080224 15.91369896 C 18.51571146 15.37727444 17.02318101 C 18.63711610 13.85383749 16.92313724 O 18.21049829 13.36712215 15.64854776 H 20.42228984 16.03919700 16.15932034 H 17.45981983 15.66004427 16.89769445 H 18.84112224 15.71154979 18.01712719 H 17.97995126 13.35848149 17.64868985 H 19.67315354 13.53469684 17.14339182 H 20.97345971 13.55686838 15.33166839 H 17.22495233 18.80193086 13.77214021 H 17.23867016 20.26411833 14.79751597 Si 18.26318035 19.11865317 17.51599451 C 18.21000616 18.54710051 15.68789259 C 18.84602804 17.29694414 15.21505675 C 16.74674216 18.48403015 18.43652882 C 18.23050081 21.00195349 17.48369284 C 19.86371724 18.56805849 18.33833473 C 17.14969189 19.16947898 14.80274558 O 19.56515862 18.50590990 15.08897276 H 16.73983104 17.38976232 18.51803032 H 15.82182559 18.79140142 17.92923011 H 16.71849893 18.89717575 19.45487745 H 18.34800956 21.40047671 18.50119787 H 17.28504255 21.38877632 17.08088437 H 19.05042858 21.39830951 16.86927106 H 19.89971117 17.49310674 18.55028499 H 19.98285565 19.09761743 19.29412899 H 20.72124667 18.81945462 17.70066572 H 16.14925163 18.91636306 15.18397443 NAME = C16H14F4N4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H14F4N4/c1-7-5-9(3)23(21-7)15-11(17)13(19)16(14(20)12(15)18)24-10(4)6-8(2)22-24/h5-6H,1-4H3 # SMILES : Fc1c(F)c(c(c(c1n1nc(cc1C)C)F)F)n1nc(cc1C)C # Smarts: Unknown # Reference code: NARVIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 15.59791264 26.16923791 32.77054896 N 17.82976539 25.37952333 30.86488492 C 18.18656945 23.43127688 29.41894338 H 17.76951353 22.43864736 29.63948836 H 17.47914018 23.97027257 28.77912092 C 14.88306099 31.38187638 32.21517816 H 14.42018892 32.31175055 31.86780954 H 14.10411813 30.60655048 32.23999978 H 15.63108707 31.07694426 31.46986808 C 16.83870567 29.48640821 33.61954836 C 15.97812629 28.40123455 33.41089512 F 14.67884080 28.50843221 33.73026009 N 16.36506884 30.70507437 34.14198556 C 16.21534436 32.30253506 35.55532409 C 15.38418038 32.63893665 34.45553182 C 15.49590669 31.59697988 33.55574801 H 15.52898230 33.22928160 37.37143163 H 14.78334758 33.53250072 34.32733373 C 17.80821120 27.02079146 32.60795513 C 18.66879057 28.10596513 32.81660835 F 19.96807604 27.99876753 32.49724327 N 18.28184803 25.80212540 32.08551771 C 18.43157252 24.20466505 30.67217880 C 19.26273702 23.86826351 31.77197069 C 19.15101083 24.91022013 32.67175468 H 19.11793363 23.27792417 28.85606802 H 19.86357018 22.97469962 31.90016837 C 19.76385701 25.12532354 34.01232433 H 20.22672932 24.19544938 34.35969266 H 20.54279975 25.90064955 33.98750253 H 19.01583116 25.43025546 34.75763474 C 18.19594197 29.31810634 33.31475458 F 19.04900422 30.33796176 33.45695456 N 16.81715082 31.12767633 35.36261864 C 16.46034742 33.07592354 36.80855932 H 16.87740901 34.06855069 36.58801439 H 17.16777212 32.53692515 37.44838455 NAME = C16H19BrN2O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H19BrN2O3/c1-18-14(20)12-9-6-10-19(12)15(21)16(18,22-2)13(17)11-7-4-3-5-8-11/h3-5,7-8,12-13H,6,9-10H2,1-2H3/t12-,13-,16+/m1/s1 # SMILES : CO[C@]1([C@@H](c2ccccc2)Br)N(C)C(=O)[C@@H]2N(C1=O)CCC2 # Smarts: Unknown # Reference code: JAFFEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.81959274 27.34707759 23.30197413 Br 19.17218725 25.77620114 26.52482609 N 23.93782990 27.82764874 27.45437971 C 23.21274058 26.69957410 27.56600563 C 22.08533545 26.43238420 26.50528488 N 22.10486808 27.37043620 25.37334373 C 22.77242372 28.56720365 25.34629228 C 23.82505786 28.82521064 26.39913681 H 22.68331678 30.24143027 27.56625068 C 21.25774027 27.09369474 24.20781477 H 20.34154664 27.69858012 24.21683844 H 20.98983055 26.03556654 24.21253846 C 20.79606040 26.51163009 27.39595974 H 20.97808769 25.79560951 28.20110028 C 20.54086938 27.88105557 27.96483141 C 20.02232167 28.93710274 27.20236677 H 19.72183969 28.76593350 26.17005496 C 19.86187347 30.20300366 27.76185769 H 19.45788061 31.01178235 27.15364649 C 20.21535861 30.43526060 29.09335592 H 20.08550852 31.42554153 29.52953652 C 20.72554593 29.38961012 29.86337114 H 20.99389466 29.55626384 30.90663109 C 20.88345773 28.12133848 29.30378347 H 21.28585857 27.30556670 29.90477178 C 23.42068689 24.75004848 25.46299149 H 24.22737274 24.76427983 26.21196634 H 23.68224395 25.41532284 24.62455620 O 23.33676096 25.91197570 28.50350139 O 22.61284059 29.38752835 24.44473397 O 22.16601212 25.10661425 26.04790546 H 24.77505929 28.84429652 25.83053325 C 23.70824564 30.13491462 27.18888227 H 23.94486151 31.01010763 26.57583100 C 24.70443933 29.89966042 28.33852855 H 25.71613783 30.19711136 28.03080813 H 24.44985402 30.47853818 29.23349755 C 24.65440917 28.37898823 28.61589433 H 25.65453632 27.93436399 28.71245246 H 24.08803269 28.11399008 29.51807430 NAME = C20H12N2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C20H12N2/c21-13-15-6-8-16(9-7-15)18-10-11-19(14-22)20(12-18)17-4-2-1-3-5-17/h1-12H # SMILES : N#Cc1ccc(cc1c1ccccc1)c1ccc(cc1)C#N # Smarts: Unknown # Reference code: OYEMUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 68.55352341 65.82923797 63.68023003 H 68.49995641 65.41225919 66.11303378 H 69.09466521 69.93775275 62.64619226 N 67.64519056 75.84663955 58.47552981 C 67.90508090 72.34022114 58.51733460 H 67.30569298 72.47508992 57.61857919 C 69.06921453 73.29012402 60.42533438 C 67.94252790 74.77634442 58.82718814 C 68.26420703 71.06753308 58.94074957 H 67.92454707 70.20261840 58.37182943 C 68.30648701 73.46553025 59.25773299 C 69.02547270 70.87701154 60.10768863 C 70.10349274 67.25443603 60.05527409 H 70.39860719 66.49078691 59.33750739 N 70.88360259 64.54992631 62.07378154 C 70.11123016 66.93838737 61.42560847 C 70.52959021 65.62828249 61.80919491 C 69.02669725 66.28516252 65.72847577 C 69.65977291 67.16522466 66.60748465 H 69.63545575 66.97870756 67.68083097 C 69.40290249 69.51988785 60.55356790 C 69.41271384 69.19291409 61.91706029 C 69.72795144 67.63918585 63.83815666 C 69.75362523 67.91860167 62.38425188 C 69.41868788 72.01179717 60.83934978 H 70.03134508 71.89093907 61.73218165 H 69.38882868 74.16198484 60.99359811 C 69.75129488 68.52420947 59.62449463 H 69.77769508 68.75571061 58.56042938 C 70.35756933 68.52081895 64.73223098 H 70.89846094 69.38393662 64.34298906 C 70.32680985 68.28368299 66.10495503 H 70.83235763 68.97056717 66.78345774 NAME = C14H22N2O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C14H22N2O3/c1-14(2)10-11(17)7-9-15-12(18)6-4-3-5-8-16-13(14)19/h3,5,7,9,11,17H,4,6,8,10H2,1-2H3,(H,15,18)(H,16,19)/b5-3-,9-7+/t11-/m0/s1 # SMILES : O=C1CC/C=C\CNC(=O)C(C[C@H](/C=C/N1)O)(C)C # Smarts: Unknown # Reference code: JALQET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.72176923 39.25159456 26.56282989 H 10.66531226 41.29982703 27.31380019 O 10.65105868 43.00921515 29.70504072 C 9.57710543 41.04604895 30.65670712 C 8.71304988 41.88479133 31.62581311 H 9.26871443 42.11931765 32.54452978 H 7.80803037 41.32822292 31.90607858 H 8.41471720 42.82919777 31.15562892 C 9.94851209 39.72362060 31.34835981 H 10.63946225 39.10423701 30.76016719 H 9.04294991 39.12291455 31.51216162 C 8.74584836 40.80681428 29.37152017 H 7.76236478 40.40655918 29.66216498 H 8.56915571 41.77801414 28.88875237 C 9.33372535 39.84967669 28.32593005 H 9.47257670 38.85033141 28.77919052 C 10.64900440 40.31299983 27.78527383 N 13.04919211 40.04601758 27.60580921 H 13.13346939 40.96877061 27.19167490 H 15.57539799 40.39641345 26.64881317 O 14.17915295 38.28947640 28.53404315 N 12.01597975 41.55175780 30.76750527 H 12.13995078 40.60489908 31.10437516 C 10.79246973 41.94664707 30.31276265 H 10.39702337 39.89959192 32.33665807 C 11.77787170 39.60881346 27.95807626 H 11.79237734 38.63335352 28.44529072 C 14.20549562 39.38534955 27.98838377 C 15.49196075 40.15357938 27.71987067 H 16.31329570 39.47229831 27.97113606 C 15.59331709 41.45575801 28.55348000 H 16.57564312 41.91018556 28.34994929 H 14.84785949 42.18675904 28.21010179 C 15.45807499 41.20201019 30.02662181 H 16.27660973 40.63173836 30.47556908 C 14.44776911 41.56265248 30.82970239 H 14.51539293 41.28397731 31.88608542 C 13.21484992 42.32382574 30.44781190 H 13.17486522 43.28081910 30.99539048 H 13.19622697 42.58865379 29.38139990 NAME = C17H24O7:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H24O7/c1-5-6-7-8-10-9(2)23-17(16(19)21-4)12-11(10)14(18)22-13(12)15(20-3)24-17/h11-13,15H,5-8H2,1-4H3/t11-,12+,13-,15-,17+/m1/s1 # SMILES : CCCCCC1=C(C)O[C@]2([C@H]3[C@@H]1C(=O)O[C@H]3[C@@H](O2)OC)C(=O)OC # Smarts: Unknown # Reference code: JANGAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 57.44354784 56.15213194 47.77780694 H 57.40905385 54.37070545 48.04850601 C 61.60132243 51.45352439 50.82943642 H 62.69887795 51.52289314 50.82518553 H 61.27193878 51.37903896 49.78420422 H 61.31845221 50.54504319 51.37035103 C 59.61851334 51.60184914 53.25319844 H 59.53519609 50.73934944 52.57556477 H 58.58254105 51.85089603 53.54363398 C 60.40015077 51.18101014 54.51020561 H 61.42768724 50.91761739 54.21135602 H 59.64751405 49.15123898 54.55940763 C 59.75338148 50.00800514 55.24817326 H 58.72527257 50.28246855 55.54330316 C 60.53078491 49.56276819 56.48992921 H 60.63507448 50.41837567 57.17678550 H 61.55715320 49.28982140 56.19461058 C 59.88025136 48.39001447 57.22486427 H 60.46125359 48.09455312 58.10902790 H 59.79574251 47.50762703 56.57370079 H 58.86586153 48.64503987 57.56508211 O 61.31646582 56.01559657 50.32475816 O 60.12748949 58.03055629 50.63429023 O 61.21398526 56.11828430 53.43481305 O 61.67611363 54.32335984 54.71270579 O 61.50955778 53.83516509 50.84980388 O 59.78544138 53.42225779 48.77967894 O 58.87870061 55.48493842 49.04685774 C 60.55849610 54.86162617 50.62267210 C 61.00949390 57.10299600 51.20511361 H 61.97662333 57.57169625 51.45599266 C 60.63423394 58.64014175 49.44752022 H 60.73840158 57.90552815 48.63614244 H 61.61306138 59.11461554 49.63399328 H 59.90830912 59.40724361 49.15925430 C 60.28716983 56.49111707 52.39975682 H 59.55453321 57.19599688 52.81207705 C 59.68414134 55.18399343 51.86481698 H 58.63565608 55.30341250 51.57895693 C 59.89649198 54.17234097 52.99295956 H 59.01429194 54.15225943 53.65293662 C 61.02813242 54.81221180 53.82731713 C 60.20586564 52.77447213 52.51686270 C 61.03073736 52.67534537 51.45956440 C 59.71260170 54.47379429 49.37169413 H 58.66879132 55.08378745 47.00140627 H 60.50651596 52.04238942 55.18647427 NAME = C17H20N2O9:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H20N2O9/c1-8(20)24-7-13-15(25-9(2)21)17(27-11(4)23)16(26-10(3)22)14(28-13)12(5-18)6-19/h12-17H,7H2,1-4H3/t13-,14+,15-,16+,17+/m1/s1 # SMILES : N#CC([C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C#N # Smarts: Unknown # Reference code: JANJOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.90351051 31.97408218 32.60384134 O 43.84194113 29.02037902 32.13179412 O 46.38531382 29.30639055 33.77586048 O 45.59543418 29.32265012 30.70209785 O 45.88392452 27.08249536 33.71064051 C 42.96414677 30.83602992 33.38791372 C 44.25773653 30.13933301 32.94151080 C 45.04118067 29.64248426 34.16440197 C 45.14934057 30.72476005 35.23623154 C 44.63515743 28.67939931 31.05535859 C 44.14327006 27.39835357 30.44734345 C 46.68050500 27.98556847 33.56648941 C 48.10285254 27.85245396 33.10412500 H 42.27502071 30.07182371 33.79837988 H 44.89110796 30.81325547 32.34545693 H 44.55360078 28.74214650 34.56956089 H 42.08970116 30.72493210 31.42555954 H 44.48159499 26.56937296 31.08580300 H 44.56582060 27.27931283 29.44639207 H 43.04864324 27.36267685 30.41482833 H 48.15501872 28.17518910 32.05437161 H 48.42022667 26.80927079 33.17899781 H 48.76620402 28.50674801 33.68098505 O 45.67248611 30.13342961 36.43892942 O 47.63550794 31.27053380 36.17983096 C 43.77092566 31.32115491 35.55099563 C 46.93731420 30.52185779 36.82506698 C 47.27861551 29.92323605 38.15734099 H 43.10459378 30.52656466 35.94334392 H 46.90426921 30.60761562 38.93268130 H 48.36494068 29.84694399 38.25777131 H 46.80220418 28.94783315 38.29889849 O 43.21426348 31.84561123 34.33887076 N 43.67414926 33.41412996 31.11078363 C 42.23093452 31.50396363 32.19409878 C 43.02434283 32.58584288 31.59844610 H 45.83049740 31.51783322 34.89939843 O 44.79652179 33.41266541 36.27270994 O 45.74573509 33.12367032 38.32571051 C 43.79677310 32.42809468 36.58950486 C 45.74406561 33.65426160 37.23420169 C 46.77575676 34.61694512 36.72454218 H 44.00116499 32.01111881 37.58345904 H 42.82164511 32.93249844 36.59480634 H 47.57303820 34.02702402 36.24937513 H 47.20864950 35.16973921 37.56332228 H 46.35957966 35.29917165 35.97678093 NAME = C22H24O:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H24O/c23-21-18-11-3-7-8-4-12(15(7)18)22(21,19(8)11)20-14-6-2-9-13-5(6)1-10(14)16(13)17(9)20/h5-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16-,17+,18-,19-,20+,22-/m1/s1 # SMILES : O=C1[C@@H]2[C@@H]3[C@@H]4[C@@]1([C@H]1[C@H]5[C@H]6[C@H]7[C@@H]1[C@H]1C[C@@H]5[C@@H](C6)[C@@H]71)[C@@H]1[C@H]2[C@H](C3)[C@H]4C1 # Smarts: Unknown # Reference code: JAPBIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.76139426 36.63970111 19.94607049 C 28.68890145 35.09870501 20.30958648 C 27.86134691 34.67326743 19.09656051 C 26.53199001 35.13864236 19.68779570 H 26.76293931 37.27233010 19.05014413 H 28.85185206 37.35061864 20.47342179 H 27.91995778 33.59277935 18.90550425 H 28.12089493 35.20784202 18.17139938 H 25.62159615 34.89704676 19.12629565 C 28.15069811 36.53849966 20.69168287 C 27.76130866 36.45790795 22.22770546 C 28.42322776 35.13952730 22.64816512 O 29.08058535 34.83655920 23.62019822 C 28.04582820 34.28719200 21.45510674 C 26.54432270 34.64362391 21.18733497 C 26.29698368 35.96226206 22.03353389 C 25.73069795 36.96305103 21.02767480 C 29.55503406 39.50353431 24.03148748 C 29.52358084 39.00103046 25.51327337 C 28.11883693 39.33306456 26.08556421 C 27.63469571 37.99529522 26.65299888 C 27.88488190 37.20047687 25.36688196 C 29.35729769 37.52720399 25.01322271 C 29.38429480 38.02001153 23.52950674 C 27.96890852 37.77767730 22.97925724 C 27.14788951 38.00883628 24.26324398 C 27.31349928 39.50879491 24.76729321 C 28.27053794 40.31970148 23.88162112 H 25.84382380 33.83387848 21.41214168 H 25.73987106 35.80722995 22.96492045 H 24.70466187 36.73071545 20.70829793 H 25.75269246 37.99849795 21.39103476 H 28.07882637 40.20203722 26.75431396 H 26.57866564 38.00963129 26.96071345 H 28.24014646 37.64069078 27.49962149 H 27.65071547 36.13146688 25.38936449 H 27.72550687 38.56493779 22.24859396 H 26.08589547 37.74999142 24.16371505 H 26.33685362 39.98781651 24.91547919 H 27.93409530 40.44599760 22.84249361 H 28.40457116 41.32983153 24.29844898 H 29.77962024 35.01458058 20.23916430 H 30.46632185 40.00744581 23.68831089 H 30.36803653 39.23948191 26.16963054 H 30.08641190 36.77358236 25.32266118 H 30.19640543 37.64870420 22.89273523 NAME = C18H19F2NO5S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H19F2NO5S/c1-3-21(4-2)16(23)26-17-13-11(24-15(17)22)12(14(25-13)18(17,19)20)27-10-8-6-5-7-9-10/h5-9,11-14H,3-4H2,1-2H3/t11-,12-,13+,14-,17-/m0/s1 # SMILES : CCN(C(=O)O[C@]12C(=O)O[C@@H]3[C@H]1O[C@H](C2(F)F)[C@H]3Sc1ccccc1)CC # Smarts: Unknown # Reference code: JAVMEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 16.38784989 23.06361181 25.15600854 O 18.56321428 23.15550719 22.36777883 C 16.91309845 23.43261405 23.94582942 C 17.86714452 22.37104003 23.34294279 H 17.34253910 21.53291842 22.87457848 C 18.96138087 22.02795776 24.37631693 H 18.55454162 21.77291925 25.36137143 C 19.73392106 23.37440793 24.42775356 F 15.86256325 23.64965763 23.10748273 O 19.44946914 24.10845478 25.64504231 O 17.89948766 25.61338563 26.32620525 O 17.14381046 25.81256593 23.52551110 O 19.06602941 27.05207835 23.71801325 N 17.05810149 28.03021972 23.13145400 C 19.06826750 24.15582176 23.25701897 H 19.67722597 24.88764802 22.72802473 C 17.84291129 24.70793114 24.03157516 C 18.35428014 24.90739271 25.47090401 C 17.86758298 27.00028651 23.48044184 C 15.62118762 27.85884983 22.87994888 H 15.20161041 27.22485855 23.67159107 H 15.17215303 28.85541099 22.99331262 C 15.27759994 27.27790962 21.50744139 H 15.68065755 26.26397244 21.39966501 H 14.18663610 27.22055663 21.39116056 H 15.67458500 27.89860455 20.69453643 C 17.65128761 29.36374654 23.02658797 H 17.00579098 30.06104334 23.58304756 H 18.61590037 29.31991727 23.54411669 C 17.84366443 29.84734378 21.58955526 H 16.88828933 29.95058112 21.05826934 H 18.33190131 30.83133286 21.58878897 H 18.47823235 29.15060193 21.02676310 H 20.81875070 23.26016415 24.36720124 C 21.12951013 20.44596738 25.06455685 C 20.73572218 20.01598763 26.33951576 H 19.68800929 19.78779041 26.53476429 C 21.68452132 19.87279129 27.35000611 H 21.37098790 19.54585272 28.34128696 C 23.03299894 20.13236838 27.09109720 H 23.77275087 20.01275616 27.88219015 C 23.42994119 20.54279528 25.81837609 H 24.48029318 20.74665622 25.61083366 C 22.48113784 20.70886381 24.80758557 H 22.78002153 21.04343095 23.81465465 NAME = C8H6O4:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12) # SMILES : OC(=O)c1cccc(c1)C(=O)O # Smarts: Unknown # Reference code: BENZDC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.91221032 35.27922616 21.96065271 C 28.58183947 36.51513602 21.39875440 C 28.86667015 37.69757539 22.08654875 C 29.48616306 37.64130629 23.34437679 C 29.53147436 35.22786441 23.21880327 C 28.58606256 34.05075227 21.18422866 C 28.49290667 38.98692695 21.44139599 H 28.10137143 36.55687203 20.42255788 H 28.53116772 40.84712931 21.68880527 O 28.95555914 32.90639627 21.83190945 O 28.05108892 34.03648578 20.09357887 O 27.95645718 39.09436474 20.35668719 O 28.81916979 40.07078479 22.20582145 C 29.81529583 36.40796276 23.90393153 H 29.70644912 38.56437112 23.87676555 H 29.78716610 34.26346666 23.65304175 H 30.29628339 36.36622708 24.88052305 NAME = C7H9N3O2:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C7H9N3O2/c11-4-3-10-7(12)6-5-8-1-2-9-6/h1-2,5,11H,3-4H2,(H,10,12) # SMILES : OCCNC(=O)c1cnccn1 # Smarts: Unknown # Reference code: JAYBAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 56.35339064 47.89559062 46.18929742 C 56.21198117 47.53775834 44.90738517 H 55.41479451 48.00372614 44.32753763 O 58.64039242 45.12583047 38.79634046 H 57.78959134 45.35621278 38.39224417 N 58.04549586 45.99955389 44.98590545 N 57.71862307 45.27251572 42.41479338 H 58.40902920 44.95217110 43.09018965 C 57.05213394 46.59260995 44.30513644 C 58.18846654 46.35716080 46.26520409 H 58.99407966 45.88166606 46.82883414 C 56.85246928 46.22095178 42.85614864 C 57.71467293 44.79027221 41.04852026 H 56.68201206 44.85740604 40.67677568 H 58.01914791 43.73525082 41.03353014 C 58.64128840 45.61168181 40.13646609 H 58.35247970 46.67496488 40.18761532 H 59.67999598 45.52919866 40.48617341 C 57.34592067 47.29918804 46.86192676 H 57.47455133 47.58080203 47.90936472 NAME = C19H20S2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H20S2/c1-2-5-17-11-21-13-19-9-15-7-3-6-14(15)8-18(19)12-20-10-16(17)4-1/h1-2,4-5,8-9H,3,6-7,10-13H2 # SMILES : S1Cc2cc3CCCc3cc2CSCc2c(C1)cccc2 # Smarts: Unknown # Reference code: JAZJUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.77849064 20.88034891 27.02874414 C 14.94881091 21.64407344 25.85694711 C 15.84816479 21.25616177 24.87858565 C 16.61229487 20.08992985 25.05253690 C 16.46364563 19.33317086 26.20215312 C 15.54659401 19.70903917 27.20382067 C 16.19520160 21.92181969 23.56854286 C 16.91990612 20.80014989 22.78723550 C 17.53100654 19.88209589 23.87247652 H 12.75648850 21.41618526 27.55912268 H 14.36338029 22.55795120 25.73955765 H 17.06563345 18.43541608 26.35524148 H 15.16701344 17.78533761 28.10464275 H 15.31928841 22.31786234 23.03733244 H 16.18191703 20.22998424 22.20421720 H 17.60144299 18.83253983 23.55665152 C 15.42795448 18.80856561 28.41046851 C 16.25662404 20.77406256 30.94595083 C 16.08878822 20.02573013 32.12547463 C 15.19849596 20.41187012 33.11748545 C 14.43741889 21.57239846 32.94411347 C 14.58544271 22.31748533 31.78280611 C 15.48897094 21.94407545 30.77098102 H 16.35425739 22.50787269 28.84435283 H 13.65039409 20.69373793 28.89245985 H 14.65597086 19.13272583 29.11592971 H 16.66909089 19.10999586 32.24526576 H 15.09507727 19.81245723 34.02193133 H 13.73204689 21.89124971 33.71143522 H 16.86955396 22.77709202 23.74731397 C 15.59125957 22.83743574 29.55728404 S 14.01994934 23.05858849 28.64621013 H 15.85728529 23.86134384 29.85597267 H 13.97880237 23.21141868 31.63233581 H 17.66715991 21.18440894 22.08198133 H 18.55482230 20.20370692 24.13045658 S 16.98881969 18.57959005 29.34087851 C 17.27300034 20.28381158 29.94116086 H 17.36380042 20.93906737 29.06852932 H 18.27014949 20.22802510 30.40073564 NAME = C9H8N2O2S:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H8N2O2S/c1-7-9(11-14(12,13)10-7)8-5-3-2-4-6-8/h2-6H,1H3 # SMILES : CC1=NS(=O)(=O)N=C1c1ccccc1 # Smarts: Unknown # Reference code: PEXQAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.10666025 32.17417180 26.62558383 H 15.87072385 32.04578367 27.65191699 H 16.58475955 34.84555158 23.60715031 S 11.16397963 33.32803302 26.98972804 O 10.47344513 34.58383565 26.83939270 N 12.55685900 33.34156768 25.99785634 N 11.96662454 33.32526799 28.50873178 C 13.58511332 33.32770950 26.77774072 C 13.22897964 33.32033536 28.27333945 C 14.94513444 33.39130525 26.22302779 C 15.16079383 34.16243026 25.06616435 C 16.42677688 34.23500797 24.49559703 C 17.49161708 33.52580520 25.05792661 C 17.28347807 32.74319850 26.19475100 C 16.02144797 32.68144273 26.78168024 C 14.21955899 33.36924729 29.38724926 H 14.32139040 34.70453171 24.63345464 H 18.48262328 33.58070407 24.60808402 H 13.70915587 33.61977345 30.32187673 H 14.71037241 32.39311039 29.51224853 H 15.00937552 34.10350167 29.18211751 NAME = C7H7ClN2S:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H7ClN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11) # SMILES : NC(=S)Nc1cccc(c1)Cl # Smarts: Unknown # Reference code: LEFMUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.89218632 13.34416195 15.80489050 C 18.11040787 13.12678981 16.93439326 H 17.34314673 12.35339570 16.91557829 C 18.27961008 13.89652545 18.08679658 H 17.66124811 13.74121040 18.96779265 S 22.17372705 15.49509537 12.72583698 N 20.67583538 14.49953365 14.66236300 N 20.94616808 16.82174608 14.68086427 C 20.08856536 15.09778152 16.97823081 H 20.89991235 15.81841877 17.04442599 C 19.88336985 14.34033470 15.81278716 C 21.21914556 15.62697327 14.08828542 H 20.15717261 16.92085099 15.31261438 H 21.23460978 17.63662926 14.15511180 H 20.81256299 13.67946024 14.07957342 Cl 19.53688909 15.82628737 19.52076879 C 19.27429482 14.87297281 18.08727050 NAME = C13H15NO4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H15NO4/c1-17-13(16)11-5-3-2-4-10(11)12(15)14-6-8-18-9-7-14/h2-5H,6-9H2,1H3 # SMILES : COC(=O)c1ccccc1C(=O)N1CCOCC1 # Smarts: Unknown # Reference code: PARZAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.17984894 9.12404473 13.79725732 H 8.18694262 8.73369122 12.78169947 C 7.91651278 10.47037349 14.03196464 H 7.71579180 11.13931026 13.19576192 C 7.91353046 10.95743913 15.34035517 C 8.17545981 10.09661108 16.40482808 C 8.42816697 8.73849177 16.18352935 C 8.84909367 7.90061238 17.37047935 N 7.85788900 7.33865752 18.12432372 C 8.65035181 6.79365332 14.62236364 O 8.52112051 5.91964204 15.46057682 O 9.00776729 6.54206513 13.33617784 C 6.47172320 7.20530298 17.69562738 H 6.31363704 6.20062849 17.26644922 H 6.25453045 7.94587588 16.91713350 C 9.22250176 5.15094829 13.02869678 H 8.30375072 4.57285619 13.18893304 H 9.51322352 5.12815379 11.97494194 H 10.01872171 4.73638563 13.65891671 C 8.21356783 6.49972418 19.26313336 H 8.19594702 5.43873166 18.95748404 C 5.54857359 7.41424118 18.89328488 H 5.61416388 8.46656739 19.23408767 H 4.50826546 7.19735448 18.61908439 C 7.22057948 6.73584000 20.39464226 H 7.33936886 7.76469672 20.78679179 H 7.39159639 6.02595057 21.21355678 O 5.87091511 6.53587616 19.96881963 H 7.71266499 12.01130851 15.53299202 H 8.19548883 10.47717082 17.42611735 O 10.04287617 7.84451429 17.66528619 H 9.23657014 6.75375987 19.56401851 NAME = C16H24O8:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C16H24O8/c17-13-11-15(19)23-9-5-2-6-10-24-16(20)12-14(18)22-8-4-1-3-7-21-13/h1-12H2 # SMILES : O=C1OCCCCCOC(=O)CC(=O)OCCCCCOC(=O)C1 # Smarts: Unknown # Reference code: JEGYIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.15570408 41.38035065 47.65574039 O 36.35948214 43.75140683 44.39008075 C 35.01291905 41.71336359 46.86839667 O 35.13396553 44.48853272 46.16486537 C 34.75940887 42.27250555 45.47495433 H 35.08851072 41.54980210 44.71937110 H 33.68176111 42.44207815 45.37467229 C 35.52582450 43.56633941 45.24765421 C 35.84266433 45.75495658 46.17336232 H 36.73409220 45.62990362 46.80815046 H 35.95174180 40.90058343 48.99152404 H 35.83996934 43.78014983 48.69501175 C 34.70149613 49.22402691 47.53203259 H 34.13433257 49.59754588 46.66431207 H 33.95572993 48.83023477 48.24114976 C 35.39824258 50.40895979 48.18481844 H 36.18335972 45.98354653 45.15549611 C 34.91004936 46.81509352 46.73068584 H 34.11342425 47.01937608 45.99808747 H 34.41057621 46.41478392 47.62711274 C 35.65180663 48.10463783 47.09315928 H 36.25328131 48.45269339 46.23782845 H 34.69964988 51.23888307 48.35037293 H 37.50942463 40.42872625 48.24383266 C 37.50756605 42.44358468 49.06216384 H 38.07474293 42.07007784 49.92988095 H 38.25331995 42.83737923 48.35303506 C 36.81082338 41.25864090 48.40939393 H 36.02566141 45.68403952 51.43869804 C 37.29899449 44.85251377 49.86351575 H 38.09561818 44.64823626 50.59611703 H 37.79846778 45.25282920 48.96709145 C 36.55724710 43.56296522 49.50103865 H 35.95577410 43.21490305 50.35636792 H 36.25733840 50.76700772 47.60270360 H 36.36908350 47.88745021 47.89918625 O 35.85883280 50.01751969 49.50693525 O 38.05334752 50.28727811 48.93853463 O 35.84952833 47.91616738 52.20414002 C 37.19611808 49.95421184 49.72584160 O 37.07506158 47.17906730 50.42935600 C 37.44960249 49.39508790 51.11929566 H 37.12047909 50.11778730 51.87487362 H 38.52724945 49.22552382 51.21960098 C 36.68319053 48.10124856 51.34657405 C 36.36636819 45.91264096 50.42083823 H 35.47494752 46.03769602 49.78604031 NAME = C18H27N3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H27N3/c1-18(2,3)17(20-15-12-8-5-9-13-15)21-16(19)14-10-6-4-7-11-14/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3,(H2,19,20,21) # SMILES : N/C(=N\C(=N/C1CCCCC1)\C(C)(C)C)/c1ccccc1 # Smarts: Unknown # Reference code: JEQWUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 60.40198396 44.58389001 61.02365328 H 60.41253119 43.58477922 61.18563783 H 61.27836583 45.06786520 61.18871602 C 59.24426026 45.28011151 61.29853699 N 59.19651699 46.53377397 61.59858825 H 62.33127261 46.12437564 59.08929802 C 60.82875209 46.47822688 64.05652234 H 59.93047990 45.84719545 64.04020333 H 61.68368391 45.87270707 63.72219164 C 57.97411788 44.51397296 61.19600631 C 56.84743757 44.97026074 61.89527693 H 56.94184710 45.87766656 62.48984071 C 55.64337945 44.27637124 61.82190730 H 54.77600551 44.63782175 62.37418736 C 55.54514305 43.11825643 61.04527298 H 54.60138945 42.57609353 60.98759324 C 56.65846420 42.66195348 60.33912615 H 56.58432335 41.76915367 59.71843180 C 57.86763269 43.35397125 60.41436077 H 58.71978914 43.00892967 59.82842537 H 59.50746423 49.55395260 56.80263337 H 59.06407692 47.87465967 57.10321005 C 61.12619060 48.13152997 56.50001237 H 60.89813442 47.95223106 55.43848228 H 61.89004737 48.92756035 56.52466972 C 61.70087087 46.86327259 57.14233379 H 62.62984307 46.56390180 56.63402066 C 60.34358494 47.32444724 61.73320533 N 61.04075431 47.81239163 60.77023025 C 60.70290737 47.52547217 59.38405900 H 59.93309178 46.73615149 59.28615748 C 60.13827690 48.80286409 58.73784655 H 59.21630992 49.09164636 59.26368195 H 60.86312722 49.61801772 58.89735528 C 59.87279641 48.61285822 57.24047772 C 61.96297561 47.05946870 58.63930842 H 62.75216582 47.81341992 58.79396105 C 60.65887523 47.73773051 63.18266131 C 59.46957179 48.57046973 63.70968094 H 59.32020845 49.46722260 63.09303460 H 58.53932504 47.98952871 63.69547989 H 59.66369584 48.89432270 64.74226956 C 61.93935484 48.57879746 63.24041844 H 62.14227432 48.86936995 64.28144962 H 62.80441028 48.02047802 62.86035409 H 61.84753074 49.48566115 62.63200657 H 61.01742909 46.76651764 65.10005506 NAME = C16H22P2S2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H22P2S2/c1-13-5-9-15(10-6-13)17(3,19)18(4,20)16-11-7-14(2)8-12-16/h5-12,17-18H,1-4H3 # SMILES : Cc1ccc(cc1)[P@]([P@@](c1ccc(cc1)C)([S])C)([S])C # Smarts: Unknown # Reference code: JERYIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.89417214 22.71176313 29.96912399 H 20.97652529 22.63058378 31.75491676 H 21.32464207 21.16495754 30.75813424 S 23.26753530 19.70261213 28.95483238 C 26.35389139 20.43793663 30.21288512 C 25.61518432 20.78813497 34.13640516 C 24.51054463 20.12568962 33.58687246 C 26.50419085 20.11270223 35.14468533 H 25.75647283 19.52965336 30.29438177 H 28.03823760 19.63024799 31.27191422 H 24.27293444 19.11301098 33.91608079 H 22.88637803 20.16993511 32.18266687 H 26.02603980 19.22479697 35.57560962 H 26.77105596 20.79165898 35.96552167 H 27.44583920 19.78748977 34.67614346 C 23.86595080 22.52972735 27.58710101 H 22.81354545 22.49232590 27.28457156 H 24.48945939 22.10317430 26.79244757 S 23.44679643 24.70267365 30.51080158 P 24.05589334 21.49352966 29.07634286 P 23.15801077 22.77934926 30.75781602 C 25.80622587 21.55303149 29.56671377 C 27.63059469 20.50371961 30.76015085 C 28.39574204 21.67553165 30.67774758 C 27.84197264 22.78123243 30.01892094 C 26.56225040 22.73076069 29.47072776 C 29.77988958 21.73668082 31.26390254 C 24.00903893 22.02837950 32.17818390 C 25.09982876 22.70823724 32.73542656 C 25.88819717 22.09308954 33.70076071 C 23.71441702 20.72894752 32.61478253 H 28.41614732 23.70615985 29.94535134 H 26.14833491 23.62164121 29.00171966 H 25.32489843 23.71707212 32.38881918 H 26.73910166 22.63311089 34.11943955 H 29.86492678 21.10660831 32.15874733 H 30.05742157 22.76242686 31.53723386 H 30.52808816 21.37681615 30.54112912 H 24.14912605 23.56916016 27.79137385 NAME = C21H17NO:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H17NO/c1-2-23-16-12-13-20-19(14-16)17-10-6-7-11-18(17)21(22-20)15-8-4-3-5-9-15/h3-14H,2H2,1H3 # SMILES : CCOc1ccc2c(c1)c1ccccc1c(n2)c1ccccc1 # Smarts: Unknown # Reference code: JEVKEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.22053651 30.09321801 19.05031679 H 22.43268151 30.39099885 18.34703604 H 23.93377041 29.45058952 18.51768107 H 22.76207811 29.50596914 19.85588103 O 22.96388139 32.11073114 20.28858112 C 28.67444724 35.55563310 20.77557142 C 27.43547412 34.94349305 20.80729142 C 26.34930690 35.52235737 21.50143253 C 25.02123709 34.95034634 21.50755714 C 24.69049249 33.73523839 20.86756293 C 23.38203141 33.26784038 20.87705406 C 22.36579282 34.00520068 21.52938419 C 23.93519776 31.30739446 19.60647097 H 24.40060515 31.89862781 18.79861649 H 27.29737267 34.00508874 20.27268260 H 25.46574525 33.16598248 20.36243098 N 24.23332621 36.84158983 22.86968671 C 26.56237117 36.74847082 22.19997068 C 27.83045749 37.37148737 22.12152088 C 24.00170420 35.68154548 22.17728957 C 25.44901252 37.33718944 22.91856738 C 22.67579187 35.18364162 22.16530386 C 25.61020405 38.56007138 23.75130279 C 26.60649766 38.66351909 24.73485556 C 26.69914360 39.80262742 25.53441360 C 25.80453643 40.85932873 25.35774346 C 24.80474001 40.76225399 24.38715339 C 24.70331599 39.61907688 23.59731489 H 21.35009803 33.61187688 21.51679487 H 21.91538718 35.76476548 22.68551833 H 25.88143831 41.75181905 25.97873470 H 24.09839225 41.58079435 24.24716644 H 23.91518127 39.52818544 22.85086673 C 28.87119967 36.78736610 21.42502058 H 29.83948475 37.28455097 21.37229617 H 29.49538245 35.09021807 20.22993385 H 27.97733473 38.33394913 22.60758706 H 27.29525324 37.83398116 24.89555337 H 27.46928892 39.86074597 26.30377161 NAME = C5H5N3O4:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C5H5N3O4/c1-7-4(9)3(8(11)12)2-6-5(7)10/h2H,1H3,(H,6,10) # SMILES : O=N(=O)c1c[nH]c(=O)n(c1=O)C # Smarts: Unknown # Reference code: LEHNIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.91508305 23.40335490 19.08838282 O 18.58031136 23.91960123 21.11112478 O 23.20136428 20.31444371 18.96408629 H 22.08402719 19.96188614 22.24128663 N 21.35323584 21.48082743 18.30672932 H 21.63018485 21.27703844 17.35173827 C 22.21670375 20.95702066 19.28564565 N 21.82571070 21.24344758 20.58655303 C 22.64938666 20.71128461 21.67467134 H 22.92009149 21.52408136 22.35666340 H 23.53888106 20.26052374 21.23022634 C 20.66595010 21.98072097 20.98739794 O 20.40933501 22.09530174 22.17007242 C 19.88971006 22.49510952 19.85356427 C 20.24570913 22.20569026 18.57379243 H 19.64826341 22.55756963 17.73506268 NAME = C10H5ClF3N:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H5ClF3N/c11-8-4-5-15-9-6(8)2-1-3-7(9)10(12,13)14/h1-5H # SMILES : Clc1ccnc2c1cccc2C(F)(F)F # Smarts: Unknown # Reference code: JEVVIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.95190178 21.23046969 29.91760384 C 16.60256645 21.64666849 29.93912768 H 15.80042936 20.94553857 29.71896716 C 16.33424336 22.96070161 30.24574176 C 17.39578192 23.86294739 30.53059360 C 17.20811987 25.22749244 30.85429806 H 16.19597108 25.62647112 30.89195374 F 21.44855339 22.65975755 31.61007718 F 22.14637862 24.63287894 31.00403063 F 21.57646725 23.17835469 29.48520047 N 18.98070529 22.01515757 30.17199212 H 18.18362310 20.18966915 29.67591671 C 18.72566813 23.31544715 30.47580377 C 19.82422008 24.18587149 30.75547331 C 21.24204041 23.65271618 30.71036904 C 19.60148845 25.51143445 31.06739568 H 20.44862548 26.16055338 31.27758125 C 18.29211980 26.03347903 31.11698537 H 18.14460290 27.08349085 31.36581766 NAME = C18H18N4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18N4/c1-3-9-17-15(7-1)19-13-21(17)11-5-6-12-22-14-20-16-8-2-4-10-18(16)22/h1-4,7-10,13-14H,5-6,11-12H2 # SMILES : c1ccc2c(c1)n(CCCCn1cnc3c1cccc3)cn2 # Smarts: Unknown # Reference code: JEVZEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.10560059 22.36497182 26.84515927 H 16.76058895 21.59198960 28.34620490 H 17.60893865 21.82517673 26.03935982 N 21.92142258 28.47266284 22.78602789 N 22.70580396 28.68576526 20.67609499 C 21.80688685 28.12988126 21.45480164 C 23.48384182 29.44796890 21.53543901 C 24.58866327 30.26348500 21.26277962 C 23.60711822 29.99136331 23.94136705 C 23.01030394 29.32537952 22.86843991 C 21.12744868 27.96067094 23.88878482 C 21.82680100 26.83562912 24.66082460 H 21.01750830 27.46010875 21.12062144 H 24.95780251 30.36564685 20.24305172 H 23.24003513 29.89639494 24.96342171 H 20.17400730 27.60384412 23.47383241 H 20.88524365 28.79694082 24.56252244 H 22.80001770 27.19974444 25.02509876 H 22.04708267 26.01352233 23.96162209 C 25.18783247 30.92912486 22.32790613 C 24.70508006 30.79652818 23.64512349 H 26.05009170 31.56951039 22.14407785 H 25.20174200 31.33632326 24.45092294 N 20.88925807 24.68883716 27.70425487 N 20.10487668 24.47573475 29.81418777 C 21.00379380 25.03161874 29.03548112 C 19.32683883 23.71353110 28.95484375 C 18.22201737 22.89801500 29.22750314 C 19.20356243 23.17013669 26.54891571 C 19.80037671 23.83612048 27.62184285 C 21.68323197 25.20082906 26.60149795 C 20.98387965 26.32587089 25.82945816 H 21.79317235 25.70139126 29.36966133 H 17.85287814 22.79585315 30.24723104 H 19.57064553 23.26510506 25.52686106 H 22.63667335 25.55765588 27.01645035 H 21.92543700 24.36455918 25.92776032 H 20.01066295 25.96175556 25.46518401 H 20.76359798 27.14797767 26.52866067 NAME = C6H9N5O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H9N5O2/c12-6-10(3-4-13-6)1-2-11-5-7-8-9-11/h5H,1-4H2 # SMILES : O=C1OCCN1CCn1cnnn1 # Smarts: Unknown # Reference code: PEYZUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.16461170 32.44682404 33.02314812 C 13.84855498 31.44140236 32.57743075 C 14.00417290 30.94127706 31.12898989 N 14.12162584 31.99074133 30.14900888 O 16.40370990 31.73100463 29.77610818 H 16.77953942 31.57316337 32.84525106 H 12.86802533 31.90331962 32.74278168 H 13.94067891 30.59421557 33.27090886 H 14.91547804 30.33693127 31.02917571 H 13.14332377 30.29277955 30.90005576 H 12.17170155 32.62490256 29.60452771 N 14.40778935 33.74232438 33.16813479 N 15.47747007 34.43468465 33.41059210 N 16.59479208 33.65824088 33.33008891 C 15.35624900 32.32000232 29.62054006 O 15.22429961 33.45058797 28.85841541 C 13.82994631 33.82364278 28.79222416 C 13.14007799 33.03794721 29.92148738 H 13.76133818 34.90885900 28.91888006 H 13.44604891 33.54417614 27.80047486 H 12.98422077 33.65801490 30.81989956 NAME = C16H24O2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H24O2/c1-18-15-11-7-3-2-6-10(11)14(17)13-12-8-4-5-9-16(12,13)15/h10-13,15H,2-9H2,1H3/t10-,11-,12-,13+,15+,16+/m1/s1 # SMILES : CO[C@H]1[C@@H]2CCCC[C@H]2C(=O)[C@H]2[C@]31CCCC[C@H]23 # Smarts: Unknown # Reference code: JINMEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 60.15670584 64.15027867 71.33880198 H 61.04469183 64.95080613 70.04848039 C 62.15062210 63.34518673 70.98807403 H 61.76721845 62.54478510 70.33880433 C 61.62082797 65.56798338 72.05826343 H 61.00632892 66.47784112 71.97788956 H 61.46229855 65.17638856 73.07694040 H 62.25572205 62.90610061 71.99517437 C 64.63542102 67.50027080 70.50630216 C 63.67127436 66.38292834 70.59922348 H 62.98610392 66.35329865 69.75066187 C 63.09027430 65.92098387 71.93330508 C 63.52169849 63.80354596 70.47579515 H 63.44587608 64.03124750 69.40131177 H 64.25443719 62.99231174 70.55294370 C 64.06474937 65.03231229 71.21170265 C 65.48634810 64.94582420 71.83970799 O 66.06634647 63.64931589 71.70443437 C 66.48448089 65.96312411 71.27113393 H 66.64645379 65.71596064 70.20563405 C 68.82886996 66.93986993 71.57459776 H 69.10861272 66.77487227 70.52011160 C 65.90523471 67.39834826 71.35143857 H 63.49961152 66.43545523 72.80716478 H 65.38820252 65.16174404 72.92319274 C 67.82860473 65.86784161 72.01030814 H 67.63671269 65.97391783 73.09401362 H 68.24501901 64.86255086 71.86597240 H 69.75615298 66.84406474 72.15884963 H 65.61034507 67.57187387 72.40675904 C 65.73879554 62.76551804 72.76512367 H 66.26808086 61.82535196 72.57073296 H 64.65596412 62.55635323 72.82593441 H 66.06967524 63.17169869 73.73748189 O 64.44339445 68.43063238 69.73235845 C 68.23676594 68.34289746 71.72697027 H 68.95115513 69.10373774 71.37937628 C 66.92459578 68.47087128 70.95221760 H 67.12136366 68.38171167 69.87176169 H 66.47758621 69.46425927 71.08931114 H 68.06022484 68.54998962 72.79695979 NAME = C18H14O2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H14O2/c19-18-15-9-5-4-8-14(15)16(12-10-11-12)17(20-18)13-6-2-1-3-7-13/h1-9,12H,10-11H2 # SMILES : O=c1oc(c2ccccc2)c(c2c1cccc2)C1CC1 # Smarts: Unknown # Reference code: PELZUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.45914078 41.32527122 46.82288835 C 8.99132625 40.02769677 46.86439174 C 10.04977932 39.71949080 47.70704143 H 10.44470018 38.70622705 47.72994533 H 7.62539941 41.55575361 46.16077469 C 9.00328162 42.31072351 47.63243165 H 8.61724373 43.32914551 47.63145746 C 11.74256392 40.42800723 49.42173636 C 10.62467193 40.70588326 48.53756650 C 12.22779218 39.02144314 49.56494755 C 11.31480215 37.96718098 50.16828439 C 12.54373730 38.41099643 50.90903522 C 15.78269649 40.78382693 51.41224682 C 14.65749379 40.76715392 50.59143898 H 12.84291004 38.66008104 48.73577699 H 10.35037220 38.30393731 50.54576519 H 11.30101966 36.97855049 49.71171775 H 13.39421278 37.73437595 50.96965594 H 12.40692053 39.03168450 51.79203398 H 16.67867210 40.24202610 51.10959461 H 14.68292472 40.22320697 49.64913639 O 11.76010559 42.74141114 50.05803025 O 10.20894296 44.21178154 49.42495243 C 12.29958697 41.47776408 50.09940630 C 10.62410588 43.07874911 49.31968407 C 10.07938601 42.01190906 48.48162895 C 13.49752307 41.46799582 50.95809530 C 13.50194914 42.20772181 52.15298978 C 14.62581288 42.21504264 52.97527701 C 15.76881690 41.50044756 52.61043864 H 12.61501103 42.77463857 52.43158526 H 14.61028940 42.78425143 53.90454349 H 16.64933369 41.51041245 53.25258318 NAME = C13H10O2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H # SMILES : O=C(c1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: PHBENZ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.29299832 27.67776455 19.12326530 H 28.51125891 28.60963131 18.33268796 H 30.33811513 26.91914169 18.34174583 O 29.18114991 31.50968057 22.22459393 C 29.20896369 29.59499447 20.11567998 H 28.41826483 30.34381957 20.13223745 C 31.26106932 27.70041504 20.12995877 C 31.20814343 28.66874183 21.13063104 H 32.06069001 26.95999107 20.13494266 H 31.95977183 28.69125189 21.91681385 O 31.10388917 30.60705080 23.06980910 C 30.17930290 29.62203609 21.12764084 C 30.06189139 30.68060254 22.16704379 C 31.12954944 31.51520370 24.13388942 C 32.21433661 32.38455424 24.20796786 H 32.96055696 32.37549060 23.41472578 C 30.15091394 31.48949381 25.12557516 C 30.26686057 32.35986892 26.20918274 C 31.34837635 33.23889323 26.29987503 C 32.32114886 33.24801431 25.29914504 H 29.31160760 30.80121970 25.04578913 H 29.50479315 32.34878504 26.98810993 H 31.43232568 33.91504114 27.15000620 H 33.16827781 33.93047643 25.36373829 NAME = C2H5N3O2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6) # SMILES : CN(C(=O)N)[N][O] # Smarts: Unknown # Reference code: BIDJIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.94417241 33.67506097 27.70383300 C 30.90097699 32.94625439 28.99472901 H 31.58646169 32.99721318 28.13947414 H 31.39378607 33.27965081 29.91031890 H 30.55009720 31.91125431 29.09231244 O 30.18784558 35.09548173 30.65825673 N 28.39646210 35.64355032 29.33848034 N 29.76785603 33.83084535 28.77087946 C 29.48120819 34.90886681 29.68163480 H 27.86170834 35.41845656 28.50796846 H 28.14370262 36.41349547 29.94111629 NAME = C18H26N2O2S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H26N2O2S/c1-14-7-9-18(10-8-14)23(21,22)20-13-16-11-17(20)12-19(16)15-5-3-2-4-6-15/h7-10,15-17H,2-6,11-13H2,1H3/t16-,17-/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@H]1CN2C1CCCCC1 # Smarts: Unknown # Reference code: JIXDAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.57025856 22.23528894 27.37378628 C 33.10623042 22.48699392 28.78906231 C 34.29854548 24.44777744 28.12423507 C 32.30179162 23.72760877 29.20579652 C 32.69855695 23.88422431 25.51338616 C 31.90274674 22.98832386 24.54903180 H 32.07445013 21.92920959 24.78892097 H 30.83008139 23.17916046 24.72002341 C 32.25952586 23.25124072 23.08245160 H 33.30860572 22.96090870 22.90218723 H 31.64758278 22.61044358 22.43075328 C 32.07240277 24.72599445 22.71433387 H 31.00001281 24.98097956 22.76538955 H 32.38620450 24.90631851 21.67546438 C 32.85412693 25.63137703 23.67066298 H 33.93520184 25.46850330 23.52223968 C 32.49956619 25.35926908 25.13791544 H 31.44574761 25.62628270 25.32686469 N 32.27650446 23.61510376 26.88978478 H 32.36786479 25.52379737 27.86227194 H 31.66433807 21.60834818 27.37777689 H 33.34134580 21.73256901 26.76778468 H 33.12496851 21.61210609 29.44350722 H 32.63703495 24.16305249 30.15425932 H 31.21801818 23.56709076 29.21702775 H 33.77981657 23.64090192 25.37650764 H 33.41676605 22.90086369 33.99048915 H 32.66873130 26.69012884 23.43694706 H 33.11013995 26.00826070 25.78232902 H 36.37686848 25.25390127 30.76790500 H 34.15819364 21.75340061 31.91716021 C 35.28319311 23.45008197 31.20549574 C 35.70696165 24.75582889 31.46690420 C 34.46004546 22.78024314 32.11710148 N 34.47595251 23.04917627 28.60153312 O 35.64120394 21.23957226 29.85083590 O 36.88076037 23.33466451 29.13599040 S 35.70061905 22.67330286 29.65288277 H 34.65485401 25.18825799 28.85806503 H 34.84604984 24.60294896 27.18648555 H 32.99093098 25.19077638 35.08610831 H 34.65454546 25.09222744 35.67709692 C 35.28948522 25.39137628 32.63564482 C 34.45610198 24.74477119 33.55787820 C 34.05426525 23.42879019 33.27937843 C 34.03306979 25.42463849 34.83186681 H 35.62532994 26.40949934 32.83838045 H 34.13238241 26.51452305 34.75954147 NAME = C22H20N2O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-18(17)24(3)22(21)14-23-20-16-9-5-4-8-15(16)12-13-19(20)25-22/h4-14H,1-3H3/t22-/m0/s1 # SMILES : CN1c2ccccc2C([C@]21C=Nc1c(O2)ccc2c1cccc2)(C)C # Smarts: Unknown # Reference code: JIZJOR02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.82311390 30.77826498 25.98096023 C 28.42604685 30.76197468 26.08888488 C 27.72326021 31.86506499 26.57345127 C 28.41513153 33.02116199 26.96874334 C 29.79629842 33.04886379 26.87085019 C 32.80202879 31.36164036 25.64580118 N 31.86901623 32.18508924 26.39041647 H 30.35719587 29.91510838 25.58601375 H 27.88147833 29.87060421 25.77713407 H 26.63661657 31.83199198 26.64042511 H 33.81964267 31.73968201 25.80023217 H 32.59358494 31.35960052 24.56255787 H 32.76578981 30.32850278 26.01565608 H 31.30940626 33.03594311 29.12489961 C 32.66978824 35.88812586 23.64113549 C 33.42397796 36.99488052 23.32373073 C 34.43873877 37.47472025 24.19420804 H 31.88371328 35.52076177 22.98224155 H 33.23993892 37.52599844 22.38882179 C 32.89418090 35.22144776 24.86396259 C 33.90397674 35.62511046 25.73318956 C 33.40172065 33.91939025 27.18951283 C 32.08887228 33.60422422 26.50833252 C 30.79782302 34.11573512 27.27491925 C 31.01622480 34.04353149 28.80305855 C 30.39883790 35.54006770 26.87853593 N 34.20781177 34.86086966 26.86079817 O 32.10666941 34.14748209 25.13606710 H 33.67162374 33.27514373 28.03278634 H 27.86618962 33.88565549 27.34498438 H 31.78345703 34.75783093 29.13355387 H 30.07652923 34.29467721 29.31124603 H 31.19126631 36.25987194 27.12492146 H 29.50117295 35.83887528 27.43625510 H 30.17475276 35.61711309 25.80948078 C 35.21355657 38.62044619 23.88418232 H 35.01184201 39.15264517 22.95318441 H 36.79468773 39.93795205 24.48834732 C 36.20518319 39.05594364 24.73776037 C 36.46161552 38.35409157 25.93730654 C 35.72463559 37.23627562 26.27199477 C 34.69525930 36.77213318 25.41733700 H 37.25161995 38.70022002 26.60423537 H 35.91862320 36.68842249 27.19241588 NAME = C24H20O2S2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C24H20O2S2/c1-15-7-11-17(12-8-15)27-23-21(25)19-5-3-4-6-20(19)22(26)24(23)28-18-13-9-16(2)10-14-18/h3-14,25-26H,1-2H3 # SMILES : Cc1ccc(cc1)Sc1c(Sc2ccc(cc2)C)c(O)c2c(c1O)cccc2 # Smarts: Unknown # Reference code: JODZEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 37.70045159 48.85307021 41.16093192 O 33.97837236 51.50321677 43.69175956 H 33.50547299 50.73284153 43.29347130 C 35.80344481 53.39649163 44.63015283 C 36.21369027 52.31086079 43.82071609 C 37.08633720 50.17176731 42.17834455 C 35.70417935 50.29087137 42.53497889 C 35.27857714 51.34483525 43.33762682 C 37.35797605 49.45223182 39.50767416 C 37.68687021 50.74953563 39.09702705 H 38.15924531 51.44415208 39.79069554 C 37.39218543 51.15998406 37.80111368 H 37.64408333 52.17758344 37.49679198 C 36.77979625 50.29567626 36.88104575 C 36.47770991 48.99732150 37.30383405 H 35.98683733 48.30781836 36.61546126 C 36.75416747 48.57573978 38.60402358 H 36.47018445 47.57570578 38.92925122 C 33.98530120 49.51850741 40.44552859 C 34.23350348 50.76274100 39.86454683 H 34.77565378 51.52781651 40.41853658 C 33.81144786 51.01181228 38.56009036 H 34.03258645 51.98171804 38.11172573 C 33.12755253 50.04740354 37.81142308 C 32.86920051 48.81180373 38.42100068 H 32.33759771 48.03731288 37.86505243 C 33.29648755 48.54060818 39.71757598 H 33.10680452 47.56300636 40.16228493 C 36.42451170 50.77112836 35.49855649 H 36.13229082 49.93725169 34.84853679 H 35.58108495 51.47745775 35.53066843 H 37.26534802 51.29435637 35.02282272 C 32.72088851 50.30732313 36.38601267 H 31.69784120 49.96074630 36.18613625 H 32.76949842 51.37625515 36.14323675 H 33.38432741 49.77975128 35.68346582 C 36.72446234 54.31828376 45.08664828 H 36.39635033 55.15058507 45.70907821 H 34.74937723 53.48797617 44.88440609 O 39.33462824 51.00864622 42.34944775 H 39.41886760 50.19244520 41.79811795 C 38.51754949 53.13704833 43.96606320 H 39.56826550 53.02800765 43.70485109 C 37.59567264 52.17852929 43.48245898 C 38.01301113 51.09088704 42.65619795 C 38.08896364 54.18771115 44.75269724 H 38.80855827 54.91986208 45.11879164 NAME = C2H4OSSe:GW5000.v0 # Number of atoms: 9 # Common name: Unknown # InChI=1S/C2H4OSSe/c3-4-1-5-2-4/h1-2H2 # SMILES : O=S1C[Se]C1 # Smarts: Unknown # Reference code: LEVJIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Se 33.85174345 31.89160551 26.05956833 H 35.41626290 32.76473662 28.00472728 S 36.06451468 33.42409381 25.68944638 O 36.54729048 34.83054551 25.59151045 C 34.54301504 33.13442110 24.68446410 H 33.93389526 34.04514516 24.62329266 C 34.92312126 33.17350190 27.11888297 H 34.35717161 34.08866983 27.33420624 NAME = C17H26O6:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C17H26O6/c1-12-8-6-4-2-3-5-7-9-13(18)16-14(22-17(20)23-16)10-11-15(19)21-12/h10-14,16,18H,2-9H2,1H3/b11-10-/t12-,13+,14+,16+/m1/s1 # SMILES : C[C@@H]1CCCCCCCC[C@@H]([C@H]2[C@H](/C=C\C(=O)O1)OC(=O)O2)O # Smarts: Unknown # Reference code: JOKSIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.62814381 33.77440711 34.24127191 C 27.69571369 33.73428798 33.70067993 O 31.46381578 33.76843632 28.13136552 O 30.65793333 32.25335518 29.64319124 O 28.89495136 33.68932409 34.36011208 O 30.27542171 31.29541460 33.73514865 C 30.82045594 33.40266747 29.26554158 C 29.29900714 33.58587805 32.03557298 C 29.99376064 33.69592811 33.42298016 C 30.95017464 32.55203894 33.77737524 C 32.13785875 32.48707729 32.82408490 C 33.25263072 31.54741285 33.29796891 C 34.34244066 31.32860278 32.23942287 C 33.87722365 30.45611261 31.06757527 C 34.87223221 30.33069316 29.90602828 C 35.24451396 31.64498325 29.19482848 C 34.06787516 32.53023557 28.75509375 C 33.04376461 31.82429118 27.86270314 C 32.01163959 32.75261676 27.21530052 C 30.88697825 32.01448426 26.50099962 H 29.44755914 32.59828798 31.58610260 H 31.30990695 32.75215888 34.80539072 H 31.76118090 32.16468095 31.84277221 H 32.54391980 33.50334278 32.68989335 H 33.70354828 31.95924618 34.21512023 H 32.81064556 30.57839998 33.57641794 H 34.68729534 32.31030828 31.87313149 H 35.22178478 30.86041041 32.71030307 H 33.65592762 29.44682829 31.45020355 H 32.91823915 30.83451554 30.68262023 H 35.80200525 29.86118095 30.26706210 H 34.45378498 29.62565313 29.17048611 H 35.89774451 32.24530732 29.84708725 H 35.85779050 31.39649124 28.31319395 H 33.55808269 32.92923580 29.64551670 H 34.47143638 33.40944123 28.22681266 H 33.56581597 31.32890667 27.02638546 H 32.52463876 31.03418584 28.41949078 H 32.53216726 33.40230658 26.49639283 H 30.18034974 32.72306953 26.05099948 H 30.34259476 31.35535503 27.18694323 H 31.31010981 31.39980530 25.69490079 H 29.58717879 31.30781981 34.42009816 C 30.35062492 34.63349818 29.95236927 C 29.68435421 34.69832679 31.11591416 H 30.56685587 35.56115119 29.42309091 H 29.37898402 35.68876474 31.46804412 H 30.51868438 34.65862511 33.53395563 NAME = C17H14F6NO2P:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H14F6NO2P/c1-12(25)24-15(16(18,19)20,17(21,22)23)27(26,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H,24,25) # SMILES : CC(=O)NC(P(=O)(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F # Smarts: Unknown # Reference code: JOPTIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.38736024 28.10114117 30.13730768 H 19.25009216 28.50456697 27.67993858 O 20.18490318 33.56094708 22.95366328 C 20.17211377 32.34585343 23.05071780 C 20.67214962 31.42731271 21.94863935 C 14.99672147 30.45635257 23.72314133 H 21.76884295 31.48149146 21.92404152 H 20.30035575 31.80092680 20.98842430 H 20.37703911 30.37889905 22.07591046 H 17.12119274 30.13457251 23.54428986 H 14.80071988 30.23291552 22.67487595 P 18.28986932 30.55725934 26.08812467 F 21.10177269 31.32543561 26.69888707 F 20.11155169 33.10680473 27.49595848 F 21.38485890 33.24965801 25.73070783 F 17.51745146 33.33657625 24.24358102 F 17.48827249 33.46490185 26.42321023 F 18.96579101 34.58121749 25.30072363 O 18.97638203 29.40679959 25.41149407 N 19.70966268 31.65447261 24.15952451 C 19.24861250 32.16304667 25.42869866 C 20.47323716 32.47764579 26.35183282 C 18.31194877 33.40940512 25.32524695 C 18.36672529 30.45653357 27.89610543 C 17.92264087 31.44082421 28.79169834 C 18.00226966 31.21368407 30.16422701 C 18.52369889 30.01328623 30.65091681 C 18.97267930 29.03623405 29.76186014 C 18.89692435 29.25389881 28.38711084 C 16.56260227 30.70194340 25.55457890 C 16.30169089 30.40860425 24.20667195 C 13.94434855 30.78398753 24.58029986 C 14.19837069 31.05906630 25.92468159 C 15.50333685 31.02081717 26.41335892 H 19.76293983 30.62945679 24.16294508 H 17.53887374 32.39063342 28.42860189 H 17.66243709 31.98361368 30.85632783 H 18.58564297 29.84321199 31.72569795 H 13.37747984 31.30281252 26.59849874 H 15.68915717 31.22960843 27.46514408 NAME = C17H20N2O4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H20N2O4/c1-4-23-16(22)10-17(15(21)9-11(2)19-17)13-7-5-6-8-14(13)18-12(3)20/h5-9,19H,4,10H2,1-3H3,(H,18,20)/t17-/m0/s1 # SMILES : CCOC(=O)C[C@]1(NC(=CC1=O)C)c1ccccc1NC(=O)C # Smarts: Unknown # Reference code: JOYZAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.49620043 31.27632872 28.63035484 C 35.04063283 32.54985797 28.78094682 H 33.68416700 31.09673401 27.92652674 H 34.66101690 33.38660753 28.19460603 N 35.99272287 27.93292908 30.57791504 C 35.86222938 27.89440024 32.84426279 C 35.62603350 27.21313263 31.66719895 C 35.03663691 25.85542526 31.49738966 H 36.26016345 27.50183994 29.69216335 H 35.59926357 27.55758514 33.84072179 H 40.31948082 28.45292826 26.80161413 H 34.82089914 25.39713524 32.46715482 H 35.72446849 25.19866313 30.94508017 O 36.95426282 29.99888182 33.30047836 O 38.70821719 33.71264399 30.53730985 O 37.85467852 28.11403820 28.38780438 O 39.02135716 30.04730859 28.66314000 N 37.54142982 31.94751286 31.45952688 C 36.67708417 29.16629124 30.97002220 C 36.52689088 29.12070073 32.53884214 C 36.05551658 30.39981452 30.29323708 C 35.00857465 30.22033164 29.38077723 C 36.06248958 32.76619271 29.69903790 C 36.56576428 31.71160618 30.47643102 C 38.52459993 32.91263575 31.45034481 C 39.39797352 32.89867113 32.69375111 C 38.18760223 29.01061423 30.60972289 C 38.33992941 28.97854689 29.10413249 C 39.12886328 30.21774138 27.21884940 C 40.37381781 29.54144143 26.67717325 H 34.59816321 29.22224034 29.24698350 H 36.48832914 33.75586324 29.83486726 H 37.48547644 31.31907139 32.27964064 H 39.14401718 32.10035251 33.40130255 H 40.44562103 32.79438147 32.38494284 H 39.30378772 33.86810775 33.19971498 H 38.54949077 28.06352672 31.03259941 H 38.76722341 29.83354111 31.03550243 H 39.16439683 31.30553706 27.09066531 H 38.21605348 29.82254847 26.75649513 H 40.47124533 29.75688842 25.60431805 H 41.27454310 29.91334625 27.18184702 NAME = C15H23NO6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H23NO6/c1-14(2,3)22-13(19)16-9(6-7-11(16)17)12(18)10-8-20-15(4,5)21-10/h6-7,9-10,12,18H,8H2,1-5H3/t9-,10-,12+/m1/s1 # SMILES : O[C@@H]([C@H]1C=CC(=O)N1C(=O)OC(C)(C)C)[C@H]1COC(O1)(C)C # Smarts: Unknown # Reference code: JUDTUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.65265847 55.10311572 67.55586795 N 32.51415696 59.96901469 68.79229914 O 33.90739086 60.94267203 67.14514112 O 33.17210074 58.19889887 67.45262456 C 33.13597217 61.03793221 68.07517155 C 32.61937419 62.27167506 68.71607616 C 32.51733729 58.63547723 68.37198312 C 31.49024837 56.47286160 68.99873227 C 30.91027987 56.16914352 67.61628296 H 33.55493681 55.99451157 68.47264015 H 31.62584092 56.40208866 66.82168354 C 30.48157011 56.14272623 70.09901687 H 29.54530623 56.69456992 69.94665076 H 30.25600946 55.06873608 70.09242404 O 31.19137610 60.18407305 72.29196061 O 34.55938740 60.61290221 70.83702711 O 35.02884731 58.91838648 72.31565661 O 31.66042848 57.93686135 69.16747806 C 31.82361129 61.95883714 69.74428043 C 31.73180060 60.47234304 69.92308478 C 32.22326769 59.97833090 71.32467405 C 33.53514218 60.61298276 71.82413633 C 34.16336251 59.83141383 72.98401895 C 35.55599850 59.61074935 71.17541041 C 36.86334714 60.32867426 71.50804128 C 35.69185025 58.62159487 70.03120585 C 32.81946766 55.75767919 69.24807700 H 31.19701495 61.11964812 72.55466708 H 31.31107687 62.65532213 70.40511657 H 30.68949575 60.12417642 69.84986926 H 32.34351784 58.88972358 71.25559356 H 33.33269659 61.66370244 72.10602055 H 34.72104290 60.50232872 73.66149130 H 33.43694520 59.25493778 73.56864464 H 36.72555097 61.02010228 72.34871055 H 37.20234698 60.90842972 70.64069294 H 37.63979457 59.60001123 71.77196179 H 34.76113500 58.05902062 69.91439575 H 36.50615171 57.91334203 70.22846187 H 35.89779168 59.15129293 69.09383285 H 33.22959673 56.03638766 70.22808231 H 32.65270935 54.67213484 69.24957632 H 30.88119533 56.40605197 71.08682705 H 32.89925845 63.25661627 68.35534629 NAME = C16H19NO4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H19NO4/c1-15(2)9-16(15,14(19)21-4)17-12(18)10-7-5-6-8-11(10)13(17)20-3/h5-8,13H,9H2,1-4H3/t13-,16+/m0/s1 # SMILES : CO[C@H]1c2ccccc2C(=O)N1[C@]1(CC1(C)C)C(=O)OC # Smarts: Unknown # Reference code: JUHPIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.22406875 32.68375730 33.38201732 O 23.21105508 32.01962290 32.86794153 N 24.05484306 32.65322630 34.95112216 C 26.32422396 31.77888733 34.38391007 C 27.42878941 32.88098366 32.61872312 C 25.01939652 31.60861871 35.11557065 C 24.49755763 30.15054159 35.33647842 C 22.99286829 29.96529524 35.38752549 C 25.21760811 28.98937957 34.68389767 C 23.22563152 32.76559739 33.83479151 C 22.36088667 33.94808521 34.10359760 C 21.34585767 34.49145761 33.32290458 C 20.66938618 35.60847323 33.81927897 C 21.00763954 36.15544876 35.06407596 C 22.69555274 34.48685709 35.34403182 C 25.46504295 35.33314950 35.24724403 H 27.17323806 33.63024227 31.86437810 H 28.24168179 33.23924143 33.26286388 H 27.73895114 31.94410891 32.14031996 H 26.30456217 29.11423292 34.68399379 H 24.98006687 28.06351462 35.22766247 H 24.87869226 28.86584822 33.64580178 H 22.57947902 29.81705157 34.38239414 H 21.09537475 34.04894898 32.35907406 H 19.86843488 36.06154855 33.23533318 H 24.79039843 36.19345477 35.11765674 H 25.58275137 34.81304714 34.28642684 O 24.99799085 34.44972886 36.27438680 C 25.13048439 30.90677542 36.46032389 C 22.02765364 35.59809233 35.84381208 C 23.83732416 33.70165291 35.95277058 H 26.14867549 30.65757358 36.75371395 H 24.48965955 31.26829008 37.26341770 H 22.47587165 30.81628424 35.84686852 H 22.76423439 29.07417425 35.99003748 H 22.29300495 36.02852028 36.80982897 H 26.44354376 35.68903496 35.58664607 H 23.55369353 33.25170244 36.91756160 H 20.46665817 37.02798921 35.43023663 NAME = C18H20O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H20O3/c1-8(19)21-18-15-11-4-2-9(6-11)13(15)17(20)14-10-3-5-12(7-10)16(14)18/h2-5,9-16,18H,6-7H2,1H3/t9-,10-,11+,12+,13-,14-,15+,16+/m0/s1 # SMILES : CC(=O)O[C@@H]1[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1)C3 # Smarts: Unknown # Reference code: JUKWER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.16547583 56.43612908 49.20693515 H 45.54084725 57.03085805 48.70617796 O 46.19217764 59.40836312 48.25922363 O 47.54959567 64.14917948 46.07041847 C 44.89907497 63.87502888 48.07621978 C 43.91100189 63.12713617 47.20385392 C 43.74780779 61.90432888 47.73774976 C 44.61907982 61.82429449 48.97353302 C 46.13648096 61.80904314 48.54686318 C 47.15314883 59.79288136 45.27509339 C 47.35621871 61.83070489 44.32707192 C 46.41704844 62.10090255 45.55029043 C 46.84897456 63.22979786 46.46753478 C 46.33600437 63.21398991 47.89759272 C 46.66100549 60.66567342 47.68034639 C 46.26222826 60.69259750 46.21151191 C 44.52867944 63.29106537 49.45707637 C 46.83584869 60.43789243 43.90806854 C 47.13084794 58.49400770 48.62776155 H 44.92386668 64.96347621 47.96664868 H 43.49757222 63.50123320 46.26951493 H 43.17313691 61.07709363 47.32683843 H 44.36543628 61.03928522 49.69221179 H 46.71719885 61.77488255 49.48086349 H 46.95880429 58.72045619 45.38429247 H 47.34652641 62.62856180 43.57946324 H 45.42491783 62.41359742 45.18114417 H 47.04895531 63.81898265 48.47232450 H 47.75852512 60.66733742 47.74976163 H 45.21807432 60.36026304 46.13237169 H 43.51380205 63.56968879 49.76764748 H 45.24669241 63.54164914 50.25103014 H 47.42089781 59.99942428 43.09032534 H 45.76595065 60.42409048 43.65132640 H 46.21477918 57.49452088 50.27729694 O 48.32896510 58.64676927 48.50530274 C 48.59350460 60.23867517 45.45607052 C 48.71264112 61.45373740 44.89547216 H 49.33558184 59.70418056 46.04458637 H 49.57123149 62.11949054 44.93211748 NAME = C17H23NO4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H23NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-5,8-9,13,15H,6-7,10-11H2,1-3H3/t13-,15+ # SMILES : O=C(c1ccc(cc1)N(=O)=O)O[C@@H]1CC[C@@H](CC1)C(C)(C)C # Smarts: Unknown # Reference code: JULBEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.82687554 13.60417494 19.83170647 C 16.97508135 13.33720687 18.57614222 C 16.01270933 14.52012995 18.35609386 C 17.81059659 12.94635714 17.30927867 C 18.64426354 11.68493345 17.60897020 C 18.75932036 14.07518235 16.86380840 C 16.85788264 12.60901042 16.14543408 H 16.38868864 12.98747070 21.33636289 H 18.48053731 12.74865592 20.04627675 H 18.49049607 14.46471441 19.65364929 H 16.34806171 12.45035501 18.79523920 H 15.35416763 14.33035139 17.49863678 H 14.47682357 13.94234345 19.77868285 H 19.43265698 11.87046748 18.34980557 H 18.01030269 10.86885233 17.98647498 H 19.13682389 11.32671976 16.69410666 H 18.21420437 14.99334509 16.60624465 H 19.49501326 14.32467402 17.64040070 H 19.32087091 13.76793254 15.97019366 H 16.31097375 13.48926655 15.78383849 H 17.42384352 12.20629408 15.29373024 H 16.11903169 11.84979887 16.44231619 O 16.76739022 16.24344453 20.70838654 O 15.06536950 17.50139710 21.54884167 C 15.97196868 15.01805150 20.85127806 C 15.14311408 14.79959498 19.58722154 C 16.18426773 17.40327276 21.07922091 C 17.09197878 18.57071246 20.84151481 C 18.35161211 18.42809730 20.24128709 C 17.43802957 20.96061599 21.02726944 C 16.64166850 19.83962645 21.23027687 H 15.31752222 15.15638381 21.72156152 H 17.60220553 14.11911034 21.93779951 H 16.58793543 15.42673222 18.11049334 H 14.48943432 15.66674251 19.41964514 H 17.11464876 21.95654116 21.32004386 H 15.65913991 19.92574331 21.69139646 O 19.09957385 23.07638522 20.56624319 O 20.63895755 21.80509282 19.67596720 N 19.54124550 21.98411724 20.20639973 C 19.15646378 19.54279082 20.03093337 C 18.68536978 20.79219442 20.42882744 H 18.69469119 17.44089142 19.94008011 H 20.13670126 19.46398449 19.56710382 NAME = C17H19NO3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H19NO3/c1-12(2)18-10-14(21-17(18)19)11-20-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3/t14-/m1/s1 # SMILES : CC(N1C[C@@H](OC1=O)COc1cccc2c1cccc2)C # Smarts: Unknown # Reference code: JUPKEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.74403985 23.43516443 30.08327995 N 30.39307347 21.91002605 31.01774474 H 29.64029803 24.56757542 33.32380392 C 30.46362442 22.91282617 30.08664235 C 31.62138332 21.74490042 31.76412724 H 32.03570819 20.73104508 31.65603810 H 31.48170856 21.95117631 32.83704034 C 29.12978533 21.23708822 31.32079371 H 28.49797236 21.46295238 30.44961950 C 29.32198532 19.72185872 31.41603238 H 28.34818375 19.22563388 31.51453358 H 29.92275433 19.43980392 32.29307936 H 29.81508895 19.32961747 30.51715907 C 28.45776227 21.82443470 32.56835924 H 27.49872184 21.32385298 32.75716494 H 28.26009498 22.89447116 32.42952005 H 29.08040510 21.70029001 33.46583932 C 31.20549618 26.63081804 35.58796400 C 30.04603121 27.05455086 36.28725527 H 30.16339416 27.75738320 37.11336667 C 28.79438998 26.59509574 35.93573479 H 27.91539276 26.93330602 36.48454041 C 28.64478351 25.69008032 34.86133775 H 27.65134345 25.33777276 34.58367441 C 29.74954771 25.25570598 34.15878935 C 31.04589246 25.70784707 34.50452119 O 31.97082479 24.37576058 32.79939125 C 33.07082677 23.85293285 32.06964857 H 33.80316381 23.38071698 32.75015730 H 33.57931368 24.65157960 31.50443287 C 32.53995043 22.80550705 31.10577243 H 33.40323205 22.33500700 30.61101873 C 32.21275815 25.27146517 33.80186309 C 33.46617676 25.74140424 34.14987843 H 34.35525189 25.42145540 33.61108025 C 33.60078458 26.65732225 35.22001793 H 34.59685046 27.01664460 35.47846108 C 32.50500439 27.09282258 35.92778003 H 32.61903977 27.79672406 36.75233407 NAME = C16H23NO2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H23NO2/c1-12(11-18)14(16(2,3)4)17(5)15(19)13-9-7-6-8-10-13/h6-12,14H,1-5H3/t12-,14+/m1/s1 # SMILES : O=C[C@H]([C@@H](C(C)(C)C)N(C(=O)c1ccccc1)C)C # Smarts: Unknown # Reference code: JUTSOG10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.37390021 31.67378702 33.78980593 H 26.92893005 33.34105007 32.23894924 H 26.55452644 32.79500383 30.19055876 H 29.62065407 31.15803427 28.68598532 O 28.25462945 30.95475551 34.00193495 O 31.59763641 33.09054360 32.52985484 N 29.76016174 33.95351699 31.45379726 C 27.46704300 31.75745766 33.55226558 C 27.84394280 32.99567365 32.74567994 C 28.98948219 32.73038950 31.73235492 C 28.58026244 31.94855940 30.42983899 C 28.09779183 30.53653088 30.81538076 C 27.46293478 32.61199728 29.59980580 C 29.83770508 31.79717223 29.55289420 C 28.22077312 34.03254877 33.83173073 C 29.11635092 35.10770931 30.83653009 C 31.06888791 33.99776879 31.88545500 C 31.87333823 35.21926886 31.52855980 C 32.38613826 36.01934610 32.55707420 C 33.20208129 37.10953839 32.25844551 C 33.53546756 37.39422220 30.93221717 C 33.04628508 36.58543612 29.90492647 C 32.21128689 35.50773286 30.20022434 H 29.71385269 32.09030208 32.25610641 H 28.82080255 30.01621900 31.45606216 H 27.13310242 30.55209652 31.34267942 H 27.95024917 29.93887707 29.90505785 H 27.77207230 33.56210626 29.14961805 H 30.18963590 32.76454380 29.17122997 H 30.66269473 31.33995505 30.11581407 H 29.16173675 33.74420007 34.31660234 H 28.33345215 35.03700832 33.40880630 H 27.44134203 34.08663765 34.60498078 H 29.20473899 35.10990659 29.73952314 H 28.04863043 35.11085618 31.08599243 H 29.55811194 36.03611930 31.21294599 H 32.14739413 35.77406400 33.59183527 H 33.58794023 37.73365859 33.06450247 H 34.18200324 38.24043721 30.70050350 H 33.31696422 36.79297467 28.86960059 H 31.83334791 34.87625609 29.39532391 NAME = C12H14N2O3(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H14N2O3/c1-3-4-5-17-12-9(10(15)11(12)16)8(6-13)7(2)14/h3-5,14H2,1-2H3/b8-7- # SMILES : CCCCOC1=C(C(=O)C1=O)/C(=C(\N)/C)/C#N # Smarts: Unknown # Reference code: PIHHUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 12.20540172 16.10580884 25.36736777 C 14.54084640 17.73298360 27.42383787 C 14.15642710 19.01937518 26.99738287 C 14.10686681 16.41511089 27.09959763 C 13.06184524 16.25524601 26.14680745 C 14.12196823 13.90017947 27.25520779 H 13.04581519 13.82834371 27.46087473 H 14.24366047 13.75110187 26.17414605 H 10.41975064 23.66869066 23.25267254 H 10.84454768 22.10220825 22.53755040 C 13.06428440 20.81047718 25.88813376 C 11.96405717 20.96371930 24.86023770 C 11.69861320 22.43422157 24.51924886 C 10.59064397 22.60826068 23.47970158 H 12.81261802 21.29320524 26.84269271 H 14.02261496 21.21619080 25.53520663 H 11.04600938 20.49257779 25.24408646 H 12.24341175 20.40920744 23.95102976 H 12.62707623 22.89864316 24.14933691 H 11.43157911 22.98180171 25.43760716 H 9.64007267 22.18605122 23.83524197 O 16.38832894 17.85748289 29.11430882 N 15.63148230 15.26879388 28.56739506 C 15.14601933 19.72453175 27.86632321 C 15.56399353 18.31729542 28.33065710 C 14.64833210 15.24424309 27.66411235 H 16.05072354 16.16260436 28.90161594 H 15.98082278 14.39513325 28.93823786 H 14.63738036 13.09006129 27.78343375 O 15.46619180 20.87228351 28.09492097 NAME = C6H8N3O3P:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H8N3O3P/c1-5-6(2)12-13(10,11-5)9-4-7-3-8-9/h3-4H,1-2H3 # SMILES : CC1=C(C)O[P@](=O)(O1)N1[N]C=N[CH]1 # Smarts: Unknown # Reference code: PHOSLA10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.01348889 20.41650001 25.21797818 N 36.38589042 20.41649988 23.49277282 C 37.04341087 20.41650006 24.69565226 C 35.11882064 20.41650003 23.85102855 H 38.12584058 20.41650003 24.77852405 H 34.24872200 20.41650001 23.20346454 P 33.59919260 20.41650001 26.18775839 O 33.81385003 19.20803888 27.23830583 O 33.81385004 21.62496113 27.23830584 N 36.27109527 20.41649997 25.77019317 C 34.11118510 19.74584303 28.51424338 C 34.11118509 21.08715697 28.51424338 C 34.36188665 18.74434892 29.57225851 C 34.36188665 22.08865108 29.57225852 H 35.22397030 18.11244595 29.31390549 H 35.22397029 22.72055405 29.31390551 H 34.56965405 19.23835155 30.52747359 H 34.56965404 21.59464844 30.52747360 H 33.49157067 18.08548251 29.70445451 H 33.49157066 22.74751749 29.70445452 NAME = C14H22O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H22O4/c1-9-10(15)18-11-13(9,16)8-7-12(2)5-3-4-6-14(11,12)17/h9,11,16-17H,3-8H2,1-2H3/t9-,11-,12-,13-,14+/m0/s1 # SMILES : O=C1O[C@H]2[C@]([C@H]1C)(O)CC[C@]1([C@@]2(O)CCCC1)C # Smarts: Unknown # Reference code: KADWUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.36872737 10.81261618 18.89283469 H 12.55179434 8.81250220 17.52752617 H 11.28717477 9.08998404 19.64328005 H 10.78092834 10.61770689 20.35316556 H 12.58024629 11.84922200 19.18996993 H 11.70988725 10.88727087 18.00975841 O 14.57528149 12.21066997 17.38578526 O 15.48139182 8.99495550 16.03246156 O 13.39515409 8.77815012 18.00719666 C 15.68032323 12.56029305 16.63814086 C 16.25444231 11.32221869 15.95129295 C 15.67579447 10.17639719 16.80515846 C 15.85526031 11.30178864 14.46894872 C 16.59549490 9.90579109 18.01555609 C 15.90075812 9.20411669 19.18481993 C 14.65533061 9.96997187 19.68183433 C 15.09440642 11.32153420 20.28560989 C 13.92459286 9.15203935 20.77301125 C 12.59747465 9.78302715 21.21475934 C 13.67962001 10.13969562 18.47559623 C 14.31909976 10.79349623 17.23756380 H 14.84753840 8.45377528 16.54015904 H 17.34949498 11.36761203 16.02613433 H 17.03039311 10.85601204 18.36155287 H 17.43517076 9.30208358 17.64277543 H 15.60834351 8.18378787 18.89761873 H 16.60929183 9.09592850 20.02016883 H 13.73837383 8.13816448 20.39039730 H 13.60217329 10.67321640 16.40509210 H 16.25649249 10.40429867 13.98587074 H 14.76582058 11.29412313 14.33375018 H 16.25542909 12.19099967 13.96673162 H 14.25147955 11.91347381 20.65826012 H 15.75747926 11.12290391 21.13962571 H 15.63515118 11.95903312 19.58110061 H 14.59761790 9.04570586 21.63806180 H 12.09667499 9.12106208 21.93627164 H 12.78782538 10.72431765 21.75323415 O 16.06132355 13.70125592 16.57816631 NAME = C22H18O2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H18O2/c1-21(2)18-9-5-6-10-19(18)22(24-21)14-13-16-12-11-15-7-3-4-8-17(15)20(16)23-22/h3-14H,1-2H3/t22-/m1/s1 # SMILES : CC1(C)O[C@@]2(c3c1cccc3)C=Cc1c(O2)c2ccccc2cc1 # Smarts: Unknown # Reference code: KAJSET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 57.32229931 56.74719848 39.52743897 H 57.63051781 53.91310050 39.13137778 H 57.69238100 59.13224872 45.29401053 C 59.52553293 52.43578204 41.56616857 C 58.52861191 52.59805901 40.59707824 H 59.59967563 51.49514928 42.11133499 H 57.83634431 51.78045390 40.39596338 O 60.64519650 56.55908790 42.47618631 O 60.67370961 56.71026052 40.12249847 C 61.09753169 55.92921587 41.23498425 C 62.58828132 55.80903393 41.19841619 C 63.36360265 56.64532037 41.91291402 C 62.77735507 57.61688538 42.80712134 C 63.52953546 58.61561982 43.48039512 C 62.93281693 59.48829315 44.35677784 C 61.53758203 59.40750177 44.61830720 C 60.75094972 58.40851997 43.95459344 C 61.40674892 57.53003161 43.04730858 C 59.36019674 58.32862901 44.21517510 C 59.43035856 56.19802279 39.54236859 C 58.26805791 57.11147744 39.95188317 C 59.62810113 56.17171139 38.02736943 C 60.30026711 54.65404708 41.11852871 C 60.42176600 53.47158243 41.84039928 C 58.41168849 53.79391617 39.88313387 C 59.31559928 54.81951099 40.15052408 H 63.00000188 55.06579946 40.51783493 H 64.45113999 56.59873560 41.83200583 H 64.60165640 58.67641804 43.28653592 H 58.77519694 57.56555924 43.70500869 H 58.44500713 58.13116366 39.58634355 H 59.84055807 57.18329517 37.65833591 H 58.72399407 55.80329966 37.52418508 H 60.46733285 55.51745417 37.76291263 H 61.19369083 53.36089450 42.60212373 C 60.88668335 60.28691655 45.51948963 C 59.53157026 60.18827206 45.75798338 C 58.76281419 59.20131443 45.10054259 H 63.52147095 60.25217474 44.86527422 H 61.48100715 61.04922873 46.02556346 H 59.04937306 60.87382227 46.45495936 NAME = C19H20N2O3S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H20N2O3S/c1-15-8-10-18(11-9-15)25(22,23)21(13-17-6-4-3-5-7-17)14-19-20-12-16(2)24-19/h3-12H,13-14H2,1-2H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)N(Cc1ncc(o1)C)Cc1ccccc1 # Smarts: Unknown # Reference code: KAJSOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.63494146 34.79064976 18.58571735 N 14.44232597 35.41722045 17.72057557 O 16.38225212 36.63387267 18.72386757 O 14.54631571 37.90852518 17.53631565 C 16.32101852 36.61518616 16.10377387 C 10.72965396 33.77726572 18.80458824 C 15.06931542 34.11380931 18.00678939 N 11.70709195 33.43725700 16.80561787 C 17.57212806 35.99540008 16.08162891 C 14.44967481 33.42378904 19.20483529 C 13.25855052 35.40138053 16.84597698 C 15.73092312 37.06204744 14.91597515 C 16.39755269 36.87479946 13.70941855 C 14.41121787 34.07184717 20.44670846 C 17.65218651 36.24666227 13.65964106 C 12.18997432 34.50723134 17.37009987 C 10.76766391 32.96453718 17.71020800 C 13.91439695 32.13839399 19.09094485 C 10.00934701 33.76657162 20.09602267 C 13.34758847 31.50396009 20.19883979 H 15.00359446 33.46637613 17.11734968 H 16.13243599 34.29529841 18.20747891 H 12.89554412 36.43420684 16.77527263 H 13.50129995 35.03656927 15.83317620 H 14.76966166 37.57247225 14.94693148 H 14.81690688 35.07982547 20.53659255 H 10.19143304 32.06553526 17.52208294 H 13.91765250 31.63994740 18.12074955 H 9.29265178 32.93778306 20.11239122 H 10.71278863 33.63232227 20.93096709 H 9.46104054 34.70422717 20.26262173 H 12.92544615 30.50453921 20.09289470 C 13.84752191 33.44012722 21.55255401 C 13.31337498 32.15309232 21.43251641 H 13.82486658 33.95274924 22.51447933 H 12.87196231 31.66011531 22.29895347 H 15.93880326 37.23102911 12.78569227 C 18.22606353 35.81759929 14.86323431 C 18.35858669 36.05139208 12.34569710 H 18.03534293 35.67954599 17.01485378 H 19.20755599 35.34173524 14.84955935 H 19.33688280 35.57531245 12.48083064 H 17.76616729 35.41973893 11.66821244 H 18.51662561 37.01107012 11.83351142 NAME = C18H14O3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H14O3/c1-20-15-9-10-16-14(11-18(19)21-17(16)12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+ # SMILES : COc1ccc2c(c1)oc(=O)cc2/C=C/c1ccccc1 # Smarts: Unknown # Reference code: PIWJEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.69043058 56.39928628 52.45217758 C 48.21307849 55.69299119 54.72765455 C 47.20815517 56.66252151 54.79013295 H 48.38554781 55.07897190 55.60756130 C 45.51529888 57.69548928 56.18793656 C 45.18573391 58.53086482 55.06167354 C 45.84198395 58.47417216 53.85718187 C 47.69187852 57.34843355 52.53500737 C 46.90781132 57.50446517 53.69913728 C 45.47030987 59.34372146 52.74385525 C 44.97193857 60.59246843 52.88070684 C 44.55880010 61.49921842 51.81553112 C 44.47370500 61.12020546 50.46053673 C 44.08017730 62.03332594 49.48919905 C 44.22201788 62.82431336 52.15280501 H 44.34310938 59.20052761 55.21800722 H 47.51628022 57.99962672 51.68037778 H 45.63413254 58.94365569 51.74185160 H 44.88859262 61.00381287 53.89091852 H 44.70664467 60.09740345 50.16465428 H 44.01790918 61.71921376 48.44727921 H 44.27619170 63.13279163 53.19799123 C 43.75692526 63.34811528 49.84203590 C 43.82763931 63.73934402 51.17953111 H 43.44688825 64.05960404 49.07712369 H 43.57351138 64.75973714 51.46585120 O 44.99997951 57.70650198 57.28576319 O 49.95205880 54.65404206 53.37407071 C 48.95336483 55.55856771 53.55306560 C 50.26462419 53.77783601 54.45680883 H 49.29086892 56.28435349 51.55167688 H 49.40225753 53.14825894 54.72477618 H 51.08048020 53.14376502 54.09756383 H 50.59995160 54.33887577 55.34263159 NAME = C23H20BrNO3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C23H20BrNO3/c24-20-13-11-18(12-14-20)23(26)27-15-19-16-28-25(21-9-5-2-6-10-21)22(19)17-7-3-1-4-8-17/h1-14,19,22H,15-16H2/t19-,22-/m1/s1 # SMILES : Brc1ccc(cc1)C(=O)OC[C@@H]1CON([C@@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: KAKZAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.71390030 25.41782441 21.89638069 H 16.32444941 25.73481610 21.05499451 C 14.39705615 25.85382249 22.02820803 H 13.98124226 26.51529800 21.26756874 C 13.61226895 25.45793275 23.11291632 H 12.58511370 25.80682438 23.21010841 C 14.16849307 24.61483360 24.07671891 H 13.57672711 24.30234924 24.93743990 C 17.92185911 22.74721322 23.18399548 H 16.97606088 22.18171385 23.22962639 C 18.74479207 22.18416366 21.98216718 H 18.44764185 21.14504377 21.79177035 C 18.28818461 23.12602993 20.87183560 H 19.00391559 23.22374183 20.04693858 C 20.25732993 22.23194782 22.20131870 H 20.60886745 23.26182268 22.33417860 H 20.54875090 21.62748348 23.06710572 C 21.11683978 20.40165507 20.93914760 C 21.84623094 20.00998463 19.70223660 C 22.06775208 18.64487981 19.47543493 H 21.70303669 17.92689328 20.20882033 C 22.74062425 18.21466703 18.33643065 H 22.91298567 17.15492441 18.15935956 C 23.19334491 19.16547821 17.42000659 C 22.98564644 20.53019012 17.62491977 H 23.34808198 21.25550811 16.89918592 C 22.31060997 20.94772178 18.76905133 H 22.14437016 22.00909811 18.94144890 C 18.60087082 22.64271650 24.53590085 C 18.62090947 21.40776455 25.19714302 H 18.13226435 20.54335858 24.74351506 O 20.95847426 21.75105296 21.02716377 O 20.70730797 19.61657194 21.77526595 Br 24.11337650 18.58898675 15.85774970 C 19.87270645 23.60798582 26.35821447 C 19.89930206 22.37320877 27.00782541 H 20.40265127 22.26949712 27.96888444 C 19.26907878 21.27199102 26.42376776 H 19.27961221 20.30488223 26.92631234 C 16.26627430 24.55676027 22.85882907 C 15.48155888 24.16457822 23.96071653 H 15.90598068 23.53278344 24.73998131 C 19.22547027 23.74330712 25.12896796 H 19.18555232 24.70562200 24.61935671 N 17.61007966 24.14205859 22.79452305 O 18.22699165 24.40352746 21.52275655 H 20.35419489 24.47413263 26.81251375 NAME = C17H24O5S2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H24O5S2/c1-15-10(18)4-5-16(14(20)21-2)9-22-13(12(15)16)17(8-11(15)19)23-6-3-7-24-17/h11-13,19H,3-9H2,1-2H3/t11-,12-,13-,15-,16-/m0/s1 # SMILES : COC(=O)[C@]12CO[C@H]3[C@H]2[C@](C(=O)CC1)(C)[C@H](CC13SCCCS1)O # Smarts: Unknown # Reference code: KAMLIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.33755647 13.75450409 23.62532402 C 24.12285589 11.54094231 21.39503663 H 23.04054610 13.79078720 20.70043989 H 24.44184033 10.73358460 22.06528615 H 23.02588233 11.57807728 21.42238220 O 26.76996653 9.94669075 23.44876031 O 27.20312312 10.25542603 21.25307435 C 27.11116954 8.82824743 21.07293636 H 27.32938953 8.65615494 20.01565179 H 27.83804515 8.30970491 21.70941471 H 26.10259803 8.47448218 21.32194491 O 28.25654958 12.95524869 20.62670708 C 28.46917779 12.68779075 22.02769715 C 27.11635841 12.21987214 22.62849183 C 24.34113883 13.13827697 23.29243412 C 24.69678483 12.91326127 21.80757827 C 24.09979353 14.04027078 20.89589472 O 24.18420714 15.32744503 21.49593366 C 24.79595686 14.11741502 19.52398019 C 26.35307602 14.17416398 19.48703214 C 26.84371952 12.99084343 20.34313483 C 26.21017099 13.05749264 21.71252701 C 26.99457513 10.69642209 22.51677502 S 26.72843238 13.93764878 17.69953419 C 28.51595893 14.28103868 17.61445899 C 28.89005093 15.68554626 18.07956042 C 28.65126066 15.89899761 19.57013239 S 26.90276773 15.82024532 20.10001164 H 28.78786147 13.61310888 22.53893417 H 29.27057851 11.94123902 22.11249525 H 23.65103618 15.27336634 22.31066925 H 24.40127539 14.99462902 18.99598914 H 24.49658259 13.23416954 18.93696175 H 26.58185238 12.07181504 19.79368681 H 26.41172415 14.09710734 22.03959541 H 29.06211805 13.51496702 18.18179253 H 28.75061132 14.14466255 16.55013479 H 29.96330667 15.84359723 17.87798147 H 28.33080017 16.43146488 17.49592600 H 28.94356914 16.91585972 19.86644274 H 29.24007698 15.18794625 20.16272424 C 26.79189356 12.65677910 24.06283588 C 25.27475909 12.54012561 24.34039831 H 27.10895544 13.70327031 24.18090463 H 27.33628295 12.05637139 24.80234420 H 25.02064312 11.46937470 24.41866697 H 25.00936479 12.99626464 25.30172932 NAME = C23H21NO2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H21NO2/c1-16(17-12-14-19(26-2)15-13-17)24-22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)23(24)25/h3-16,22H,1-2H3/t16-,22-/m0/s1 # SMILES : COc1ccc(cc1)[C@@H](N1[C@@H](c2ccccc2)c2c(C1=O)cccc2)C # Smarts: Unknown # Reference code: KAQXUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.48722187 33.15487969 40.94470202 H 33.56746587 29.21573944 40.50088549 H 33.96020480 29.98028706 37.55407604 H 32.52065969 31.22415786 40.85725121 C 34.69493342 33.84482261 40.85778891 H 32.56231981 33.69204655 41.15523876 H 34.71963052 34.92484547 41.00273711 C 35.50162757 28.69362237 36.73356467 H 37.12009810 27.38061269 36.17434609 H 35.21689619 28.88629487 35.69914279 N 35.45491753 28.87141516 41.37631719 C 36.46229408 28.10421724 40.81366192 C 36.25375358 28.18981723 39.34219077 C 35.17776418 29.03372888 39.07660679 C 34.61468203 29.54943894 40.37934670 O 37.34619039 27.49210840 41.40808076 C 36.97328522 27.58145241 38.31694015 C 36.58145522 27.84035006 37.00282475 C 34.78891202 29.30507080 37.76946408 C 34.64000757 31.06556709 40.50666757 C 35.84769184 31.76797142 40.40589445 C 35.22718032 29.11759280 42.81287778 C 35.35212041 27.84309286 43.65713183 C 36.06290457 30.27522705 43.33898539 C 37.46634638 30.26080214 43.28055622 C 38.20633654 31.35454261 43.70698906 C 37.56112913 32.49395722 44.21143611 C 36.16518366 32.51672604 44.29370635 C 35.43675259 31.40829326 43.85546173 H 37.81418965 26.92836773 38.54965247 H 36.77399459 31.22556588 40.21608220 H 34.17639532 29.44291406 42.86990685 H 34.71375636 27.04653581 43.25200559 H 35.02623080 28.06723370 44.68082288 H 36.38130803 27.47405762 43.68645635 H 37.97995903 29.38695732 42.87891271 H 39.29466569 31.35108216 43.65544574 H 34.34678203 31.45097366 43.88865052 C 35.87591655 33.14672251 40.58675007 O 38.38105204 33.52344025 44.58818584 C 37.76849535 34.70202631 45.09704749 H 36.82445526 33.67978845 40.52639304 H 35.63487081 33.38751307 44.67248921 H 37.10493750 35.16888469 44.35095620 H 38.58877973 35.38820801 45.33036499 H 37.19401545 34.49748977 46.01500726 NAME = C20H20N2O2S4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H20N2O2S4/c1-21-17(23)20(14-16-11-7-4-8-12-16)22(2)18(24)19(21,25-27-28-26-20)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3/t19-,20-/m1/s1 # SMILES : CN1C(=O)[C@]2(SSSS[C@]1(Cc1ccccc1)C(=O)N2C)Cc1ccccc1 # Smarts: Unknown # Reference code: KASJEV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 46.63918780 59.56516144 58.13787238 S 47.97270946 58.04647138 58.04029785 S 46.39003054 55.16009279 58.02602610 O 45.67277843 56.02788126 55.08422987 N 45.49885630 58.06883986 56.05332480 N 44.19263697 56.89148542 58.26790116 C 41.94793083 59.56147454 56.40058427 H 41.90069184 59.36876107 57.47126917 C 40.81042064 59.38311985 55.61583166 H 39.88961676 59.03114806 56.07977171 C 40.84698554 59.64697119 54.24616959 H 39.95501476 59.50592876 53.63574690 C 42.03174083 60.09778105 53.66543813 H 42.07081556 60.32085367 52.59906817 C 43.17057052 60.27496217 54.45232760 H 44.08629507 60.65043592 53.99313568 C 43.14999847 60.00443253 55.82685286 C 44.39724123 60.22623178 56.65872257 H 44.15226725 60.78233027 57.57318285 H 45.11493418 60.83056977 56.09076866 C 45.09471749 58.92522383 57.12290058 C 45.34412479 56.70931662 56.05174822 C 44.78910964 56.02156834 57.30452332 C 44.25694546 58.25742483 58.21960428 C 43.89043590 54.83285559 56.88755780 H 44.47263199 54.25297450 56.15935083 H 43.72493440 54.18973950 57.76042104 C 42.55564812 55.23586472 56.29362601 C 42.45344742 55.76969136 54.99943217 H 43.35197505 55.90253534 54.39882084 C 41.21150284 56.11443151 54.46997671 H 41.15514628 56.53463781 53.46635375 C 40.04767997 55.92977770 55.21718727 C 40.13403270 55.39056608 56.50011790 H 39.23157707 55.22815112 57.08972067 C 41.37858347 55.04671833 57.02960759 H 41.43364764 54.60365318 58.02512309 C 46.23524876 58.63052199 54.91728325 H 45.56864871 58.81419657 54.06565320 H 46.99937342 57.91036988 54.61152255 H 46.71199390 59.56493754 55.22794713 S 47.17367710 56.52931891 59.29296337 O 43.68825769 58.95585964 59.05461769 C 43.56217335 56.32228104 59.46241828 H 43.78440219 56.97285822 60.31292075 H 43.97460005 55.32513844 59.64281944 H 42.47319051 56.26243583 59.34448871 NAME = C18H19BrS3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H19BrS3/c1-2-3-4-5-6-13-7-8-14(20-13)15-9-10-16(21-15)17-11-12-18(19)22-17/h7-12H,2-6H2,1H3 # SMILES : CCCCCCc1ccc(s1)c1ccc(s1)c1ccc(s1)Br # Smarts: Unknown # Reference code: KASNID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 81.84420014 74.17549639 88.75324641 C 82.58396259 73.36686961 87.91813627 C 82.36403524 73.01065682 86.47584574 C 81.11940844 73.64364946 85.84681314 C 80.93741489 73.25045058 84.37873146 C 79.70156730 73.87670152 83.72859903 C 79.51307238 73.48452676 82.26049260 C 78.27714161 74.11561616 81.61810176 H 81.93291593 74.89632753 90.84531783 H 80.94117159 74.69055188 88.43297285 H 81.18485641 74.74100606 85.92504945 H 80.22545130 73.34510675 86.41802624 H 78.80250362 73.58810578 84.29998277 H 79.76592137 74.97578840 83.80567335 H 82.29809437 71.91363363 86.37666169 H 79.44807394 72.38653040 82.18470908 H 80.41217423 73.77204858 81.69079281 H 80.87356780 72.15166221 84.29992415 H 81.83610138 73.54153010 83.80837182 H 78.32977102 75.21372290 81.64535212 H 78.16997168 73.81522571 80.56711618 H 77.35805905 73.81779803 82.14340841 Br 87.08377519 73.13078101 99.16171392 S 86.63351340 72.79553166 96.08585969 S 83.73076327 73.84020626 92.99597191 S 83.94824345 72.72084963 88.77393963 C 86.14909628 73.51558500 97.57856535 C 85.06833368 74.34991659 97.42966243 C 84.63379944 74.41613924 96.08298751 C 85.37910299 73.63837001 95.21174955 C 85.23334011 73.45863537 93.78924878 C 86.15259562 72.99047047 92.86342691 C 85.66142958 72.96649902 91.54263716 C 84.35509791 73.41687908 91.42668053 C 83.53523819 73.55220012 90.24896160 H 83.80492981 75.03907936 95.75172154 H 86.25419028 72.65767758 90.68367815 H 87.16714409 72.70384738 93.13475915 H 84.61654226 74.89738396 98.25261440 H 83.25124155 73.30352828 85.88881411 NAME = C15H13NO2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H13NO2/c1-8-4-5-12-11(6-8)14-13(15(17)18-12)9(2)7-10(3)16-14/h4-7H,1-3H3 # SMILES : Cc1ccc2c(c1)c1nc(C)cc(c1c(=O)o2)C # Smarts: Unknown # Reference code: POHHUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 2.16217491 14.18016642 10.36983011 C 2.61296966 12.89745194 10.71383364 C 3.90624245 12.69050644 11.18948973 C 4.19542292 15.09640810 10.93669888 C 4.73306062 13.83734937 11.30587595 C 0.77247111 14.40775709 9.84809828 C 4.34105187 11.29958375 11.54400413 H 1.94116417 12.04519515 10.60848210 H 5.21669548 10.99243946 10.95817473 H 3.52216722 10.59214088 11.36695052 H 4.65489420 11.23352481 12.59348620 H 0.16823800 13.49403434 9.87352061 H 0.27120876 15.18663084 10.43749838 H 0.81509834 14.77138239 8.81169002 H 3.56542226 17.66831667 10.34602236 C 6.11640809 13.73112420 11.79793084 O 6.68307553 12.71510075 12.14182591 O 6.85348766 14.90840730 11.87903188 C 7.19156527 17.23074913 11.65581381 C 6.72403059 18.49117555 11.31136210 C 5.41238764 18.68449073 10.83264034 C 4.58730044 17.57153593 10.71130582 C 5.03294699 16.28195090 11.05231043 C 6.34156257 16.13064098 11.52428926 C 4.92879029 20.06245283 10.46463777 H 8.20376954 17.07635853 12.02621774 H 7.38882635 19.35036889 11.41442685 H 4.98795542 20.74898573 11.32150372 H 5.53887146 20.49833705 9.66026902 H 3.88750189 20.04135510 10.12218008 NAME = C4H8N2O4:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C4H8N2O4/c1-4(10-9)2(7)5-3(8)6-4/h2,7,9H,1H3,(H2,5,6,8)/t2-,4-/m0/s1 # SMILES : C[C@]1(NC(=O)N[C@H]1O)OO # Smarts: Unknown # Reference code: BOBHUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.79377931 18.25412255 15.52342363 O 14.90444112 19.27237770 16.07050303 O 15.42370690 18.71957978 12.05293100 N 15.78389756 20.74843918 13.23742506 C 16.84514325 21.11484753 14.05280983 C 16.47103803 18.78965360 14.36303625 C 15.42651080 19.35777522 13.31800071 H 15.14639542 21.45989727 12.90178649 H 14.41985482 19.19322349 13.72281348 H 16.19091976 19.05227074 11.55672998 H 15.54098865 19.82581259 16.56628361 O 17.32874011 22.22566874 14.17784064 N 17.25240957 19.95055523 14.69780054 C 17.28927650 17.60008627 13.88274761 H 18.18351568 19.89987321 15.09356701 H 17.96166782 17.26868931 14.68419290 H 17.89322743 17.88352548 13.01312272 NAME = C17H24N2O(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H24N2O/c1-16(2,3)13-9-12(19-8-7-18-11-19)10-14(15(13)20)17(4,5)6/h7-11,20H,1-6H3 # SMILES : Oc1c(cc(cc1C(C)(C)C)n1cncc1)C(C)(C)C # Smarts: Unknown # Reference code: KAVHAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.64294112 38.57089432 29.76251033 C 32.09037705 39.63240889 28.93822388 C 32.90624372 39.29928565 27.85556403 C 33.28612748 37.98288571 27.60592611 C 32.84091314 36.96084556 28.43789972 C 32.00383325 37.22115299 29.52638304 C 31.69092922 41.09884633 29.19536266 C 32.31213391 42.04895624 28.15435400 C 32.19942650 41.55252069 30.58436284 C 30.15535064 41.26036342 29.10012943 C 31.52122117 36.06237542 30.42790372 C 32.06619079 34.70269138 29.94908394 C 29.97565244 35.94282124 30.38758421 C 33.98821534 36.65504514 25.59287141 H 30.58643263 38.11207590 31.29508920 H 33.24551602 40.07245670 27.17172955 H 33.17597031 35.94806156 28.23263706 H 31.97354858 41.82898276 27.13235434 H 33.41066409 42.02409027 28.16973724 H 32.00553856 43.07786492 28.38497379 H 31.75667150 40.96937828 31.39745290 H 31.94750350 42.61057060 30.74479133 H 33.29214430 41.45388252 30.64484477 H 29.62974129 40.66631136 29.85385904 H 29.79755662 40.95304158 28.10772053 H 29.88284109 42.31562643 29.24449497 H 31.69361820 33.91233320 30.61423736 H 33.16321971 34.66407658 29.97525056 H 31.73379157 34.45970861 28.93109424 H 29.64876392 35.09298188 31.00258795 H 29.63730372 35.77004239 29.35764563 H 29.43251862 36.82738641 30.74917824 H 33.13565346 35.98813845 25.62526460 C 32.03275425 36.24224334 31.88052334 H 31.71237996 35.39252578 32.49910908 H 31.68482595 37.15489031 32.38438784 H 33.12978243 36.27930407 31.89198531 N 35.86276254 37.81971278 25.08798036 N 34.13722695 37.68570972 26.50493078 C 35.28689858 38.35153443 26.14896685 C 35.05579228 36.76234594 24.73215995 H 35.65877913 39.19334344 26.72415596 H 35.28219828 36.14020794 23.87252313 NAME = C13H21NO5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C13H21NO5/c1-7(2)9-6-19-12(17)14(9)11(16)8-4-5-10(15)13(8,3)18/h7-10,15,18H,4-6H2,1-3H3/t8-,9+,10+,13-/m1/s1 # SMILES : CC([C@@H]1COC(=O)N1C(=O)[C@H]1CC[C@@H]([C@]1(C)O)O)C # Smarts: Unknown # Reference code: KAXRAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.77989719 19.64119519 20.65216769 O 19.13156827 19.04972926 24.04924051 C 22.12341939 18.74784630 22.57772001 C 22.78771131 17.44099165 22.04217634 C 21.76554838 16.32999769 22.29009161 C 20.82964552 16.82856763 23.42306147 C 21.37980126 18.19972620 23.85209242 C 20.31186663 19.13820037 24.35463760 C 21.18992223 19.35129262 21.53091517 H 21.19689100 16.11568010 21.37615719 H 22.29962876 15.41162940 22.56084774 H 19.79733679 16.93863093 23.07103065 H 20.80504863 16.13952243 24.27573669 H 22.15433989 18.06825427 24.61840409 H 20.41030188 18.64788434 21.21183814 O 21.74662628 21.42646138 26.75799947 N 20.69280131 20.21479964 25.19297669 C 21.91452461 20.45605153 25.82734401 C 20.34807668 21.79129254 26.84712142 C 19.69201603 21.22269083 25.57982252 C 19.41653873 22.23940684 24.44614700 C 20.67161912 22.97761335 23.96775476 C 18.30129889 23.20384636 24.86464408 H 19.94024387 21.35152603 27.76738126 H 20.29614763 22.88313208 26.91574512 H 18.75283922 20.70721492 25.81624142 H 19.03398158 21.63568107 23.60878083 H 20.41995407 23.64412850 23.13239132 H 21.44626582 22.28633601 23.60910312 H 21.11319649 23.60304782 24.75786887 H 18.02388118 23.85568329 24.02627729 H 18.61023053 23.85957236 25.69275923 H 17.39738949 22.66414039 25.18007434 H 20.69721794 20.25181811 21.91813910 O 23.96822861 17.14970293 22.78372185 H 24.44264167 17.99973477 22.85351452 O 23.11815002 19.72746861 22.87735187 O 22.99750303 19.93951692 25.62991947 H 23.25589552 19.74406087 23.84982351 NAME = C8H2F4O4:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H2F4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16) # SMILES : OC(=O)c1c(C(=O)O)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: BOLNAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 110, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 12.56720050 24.81924505 26.55004145 O 11.92522559 23.44200881 31.84715033 O 10.79467935 23.18354634 27.66939997 C 12.72863140 23.99458321 28.79444829 C 13.10005891 24.88072880 27.77648839 C 13.37145128 24.09435962 30.04666976 C 12.94823425 23.25491318 31.23058596 C 11.73325851 22.89710030 28.60118271 H 10.20961003 22.40140579 27.63328535 H 13.55204281 21.85948103 32.33191987 F 14.43811566 26.67633763 26.99670595 F 15.64618837 26.87354828 29.43433290 F 14.94551075 25.19564627 31.44133663 O 13.88883528 22.34092537 31.55002982 C 14.08586265 25.84936034 27.98582912 C 14.70880932 25.94690297 29.22702027 C 14.34367353 25.06466493 30.24783247 NAME = C18H20N2O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H20N2O3/c1-2-23-18(22)13-7-8-15(21)20-10-9-12-11-5-3-4-6-14(11)19-16(12)17(13)20/h3-6,13,17,19H,2,7-10H2,1H3/t13-,17-/m0/s1 # SMILES : CCOC(=O)[C@H]1CCC(=O)N2[C@@H]1c1[nH]c3c(c1CC2)cccc3 # Smarts: Unknown # Reference code: KEBLEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.12343544 25.51087024 21.69140129 C 20.79131917 30.25723321 19.83818000 O 20.69844288 31.47797411 19.96679218 C 19.79352415 29.48486631 18.98961825 H 18.90849428 29.27842494 19.61427640 H 19.46092873 30.17507829 18.20558516 C 20.35596733 28.19099772 18.41134421 H 19.58438825 27.62740026 17.87392996 H 21.16003306 28.41528381 17.69414854 C 20.94348620 27.35057767 19.55031867 H 21.35101191 26.41634960 19.13076743 C 19.88374252 26.90160260 20.56156393 C 17.71558701 25.91780491 20.75780559 O 18.82267865 26.35685074 19.91883134 C 16.74666493 27.05567267 21.02122539 H 16.37892747 27.48591411 20.08077754 O 19.98138767 26.98873125 21.76800087 H 17.21948617 27.84825916 21.61407585 H 15.88192212 26.68128389 21.58594495 H 25.88784991 25.37209799 17.50596918 C 22.08001417 28.10467630 20.25492003 H 22.17761680 27.65752086 21.26096639 C 23.40901788 28.03004378 19.54939352 N 23.93558347 26.90722314 18.93187437 H 23.49135712 26.00228390 18.86334490 C 25.19519449 27.20578539 18.44769877 C 26.10905912 26.41084583 17.75354034 C 27.31983417 26.99402536 17.38899287 H 28.05654138 26.40101969 16.84778547 C 27.60976640 28.33548249 17.70777980 H 28.56815784 28.75761704 17.40625935 C 26.69625633 29.12509111 18.39716720 H 26.92997696 30.16267848 18.63736828 C 25.46519126 28.56602967 18.77883310 C 24.31878968 29.06162952 19.48479669 C 24.06856078 30.39280943 20.12394213 H 23.85328543 31.16572508 19.36810793 H 24.95767867 30.73424269 20.67645606 C 22.87932466 30.27237214 21.09123486 H 22.49112886 31.25391394 21.37839809 N 21.78377842 29.53364207 20.45975412 H 23.17843890 29.72520795 21.99822433 NAME = C12H6S4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12H6S4/c1-3-13-11-7(5-15-9(1)11)8-6-16-10-2-4-14-12(8)10/h1-6H # SMILES : c1cc2c(s1)c(cs2)c1csc2c1scc2 # Smarts: Unknown # Reference code: PIBWON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.23181611 34.89951829 47.10033594 C 29.84351518 34.52975182 48.59892289 C 31.07129379 35.09321978 48.95841050 S 29.46167308 33.19383556 49.62794755 S 32.79951164 33.66380879 53.32790381 C 31.71439647 34.45423506 50.06820190 C 30.92741408 33.40634987 50.51450615 H 31.15551884 32.70750175 51.31325080 C 32.99960110 34.83020942 50.64677962 C 33.46139145 34.49634911 51.96161033 C 34.73812291 34.97778718 52.26557967 C 35.17936246 34.67584517 53.58083534 H 36.13808091 34.96452937 54.00341377 C 34.22730131 33.96313802 54.26381767 H 34.27850801 33.58719660 55.28056625 S 31.41692573 36.45756405 47.94987322 C 29.93748062 36.24551131 47.07219088 H 29.70359272 36.92837590 46.26179392 S 35.39422373 35.85242581 50.92622510 C 33.97044024 35.56904194 49.99242333 H 33.93814680 35.93854917 48.97220548 NAME = C19H24N2O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H24N2O/c1-13(2)16-9-8-10-17(14(3)4)19(16)20-15(5)18-11-6-7-12-21(18)22/h6-14H,1-5H3/b20-15+ # SMILES : CC(c1cccc(c1/N=C(/c1cccc[n+]1[O-])\C)C(C)C)C # Smarts: Unknown # Reference code: KEDKAG01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.70747010 13.65549498 17.12890379 H 8.02850605 13.85799336 16.30080274 C 8.77013547 12.38085770 17.68581479 H 8.13321220 11.59270274 17.28534359 C 9.63653669 12.08905620 18.74412461 C 9.66273587 10.71489893 19.39771807 H 10.68006798 10.54553532 19.77957070 C 8.71851282 10.69131117 20.61531463 H 8.98549076 11.47429622 21.33667456 H 8.76790387 9.72080344 21.12928768 H 7.67867090 10.85950312 20.29995118 C 9.35281056 9.56263933 18.43492843 H 8.30723519 9.57353208 18.09537024 H 9.51706960 8.60010170 18.93800441 H 9.99717288 9.59398759 17.54582895 C 10.39916139 14.43597224 18.69132373 C 9.51948787 14.66983899 17.63074646 H 9.46885402 15.66309065 17.18573154 H 9.62318701 16.62711046 20.25246683 H 10.75606992 17.24314167 17.98580206 O 14.12157556 10.31763965 20.95996828 N 14.03650266 11.28266278 21.79236686 N 11.25178804 12.91034968 20.38048764 C 13.18321063 12.35359454 21.57418270 C 12.44257591 12.43686018 20.29071845 C 13.12883068 12.08584281 18.99642810 H 12.86944726 11.06362170 18.69103615 H 14.21909291 12.12146520 19.08928992 H 12.78939971 12.77319337 18.21070918 C 13.04484847 13.33809902 22.55157107 C 13.77496300 13.29833337 23.73238914 C 14.66208084 12.23305317 23.91658337 H 15.26909646 12.14854644 24.81672082 C 14.77921941 11.25388833 22.95283284 H 15.42092614 10.38074261 23.02566089 C 11.25446227 15.54479803 19.28795670 H 12.19761564 15.08640268 19.62476567 C 10.56435781 16.13364453 20.53397454 H 11.20667594 16.87960906 21.02427445 H 10.32504574 15.34853971 21.26280284 C 11.62903574 16.65092626 18.29501099 H 12.09739200 16.24158350 17.38972486 H 12.34051127 17.34761928 18.75919242 H 12.34026113 14.13976533 22.33865095 H 13.66555599 14.07614693 24.48493137 NAME = C10H13N3O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H13N3O/c14-13(10-11-6-7-12-10)8-9-4-2-1-3-5-9/h1-5,11-12H,6-8H2 # SMILES : [O]N([C]1NCCN1)Cc1ccccc1 # Smarts: Unknown # Reference code: MAPNAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.60167751 39.29561096 39.75060768 C 33.99703946 39.80168784 38.18296701 H 34.18037861 39.15169033 37.30966032 N 36.13697201 40.25190925 38.92522677 N 34.24800656 39.10418179 39.45752032 C 35.77473583 37.75137069 41.63359476 H 35.05544656 37.11053819 41.10098883 H 36.64189146 37.13312627 41.90039112 C 35.12783938 38.37075565 42.84868972 C 33.75643292 38.22045982 43.08063158 H 33.15373269 37.63274721 42.38520228 C 33.15182311 38.81204388 44.19120720 H 32.08289651 38.68234358 44.36181477 C 33.91690025 39.57008406 45.07807519 H 33.44842778 40.03381705 45.94627009 C 35.28632269 39.73042962 44.84944446 C 35.89206068 39.13140915 43.74623864 H 36.95685022 39.26242456 43.55337686 N 36.31997467 38.76677602 40.71288331 O 37.54801345 39.20850323 40.93543169 H 36.93293738 40.74225228 39.33283640 H 32.96828349 40.17834111 38.13966520 C 35.04041308 40.92808272 38.23663151 H 34.65411333 41.79098862 38.80747649 H 35.33826312 41.26759578 37.23745716 H 35.88781415 40.32282185 45.53931232 NAME = C7H10S2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H10S2/c1-6-2-8-4-7(1,6)5-9-3-6/h1-5H2/t6-,7+ # SMILES : S1C[C@]23[C@@](C1)(C3)CSC2 # Smarts: Unknown # Reference code: BONVAB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 93.31152073 79.45620323 78.75303650 C 95.79545013 79.05767826 78.90453817 C 94.64079732 79.46200691 78.01273507 C 94.78832445 80.66748460 77.10888570 C 92.45726782 80.65724947 78.40708474 C 93.58884891 78.43211589 77.67938620 H 96.50545279 78.37044064 78.42421616 H 96.34712256 79.94960903 79.23709095 H 95.42371000 81.42597274 77.59000930 H 95.21526237 80.43213417 76.12426035 H 91.39700758 80.41525819 78.25066078 H 92.52658872 81.41324076 79.20341021 H 93.77388700 77.40910561 78.00358203 H 93.06163962 78.54776456 76.73356976 S 95.07343426 78.17527833 80.34287976 C 93.46452357 79.04750477 80.20266147 H 93.45079196 79.93689451 80.85022149 H 92.68701820 78.35366412 80.55081010 NAME = C24H20N2O5:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C24H20N2O5/c1-2-30-24(27)25-23-16-21(26(28)29)13-12-20(23)11-8-18-9-14-22(15-10-18)31-17-19-6-4-3-5-7-19/h3-7,9-10,12-16H,2,17H2,1H3,(H,25,27) # SMILES : CCOC(=O)Nc1cc(ccc1C#Cc1ccc(cc1)OCc1ccccc1)N(=O)=O # Smarts: Unknown # Reference code: NAYQEJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.39824893 44.41060168 39.03174410 O 12.84181164 43.67933501 33.12998872 O 12.47904918 43.13100864 35.21549039 N 13.07905040 43.75756956 34.33975910 H 13.87933779 44.19227590 36.84595528 H 15.65434846 44.07810555 41.33540177 H 14.47497238 45.39644408 41.47665728 O 15.98200118 45.70079887 40.07234316 N 15.83416374 45.81192882 37.86252105 C 17.22403926 47.24692221 35.98510434 C 16.19414340 46.38187096 35.56029828 C 15.46568984 45.63068339 36.53454225 C 14.44421721 44.77143981 36.12261167 C 14.16240410 44.67042407 34.76369887 C 14.85323512 45.38864326 33.78786702 C 15.86658803 46.24083680 34.19778716 C 18.10187668 47.97509682 36.42798754 C 19.11836445 48.82097816 36.92562377 C 19.37987702 48.90060400 38.31394572 C 15.30489544 45.21911381 38.98930591 C 15.54319833 45.17141505 41.34991177 C 16.39228703 45.81589911 42.42363662 H 16.59588049 46.46985403 38.01649219 H 16.42905306 46.81854700 33.46673433 H 18.78747914 48.30009399 39.00359549 H 20.57885320 49.79265661 39.86981382 H 17.45558389 45.58313707 42.28245908 H 16.27142504 46.90679817 42.42418115 H 16.08819226 45.43837920 43.40875626 C 20.37398563 49.72807902 38.80217423 C 21.14554071 50.50821367 37.92219328 C 20.90026266 50.44209090 36.54129958 C 19.89835660 49.60728410 36.05653071 H 21.48122805 51.03404917 35.83806013 H 19.71018895 49.55796499 34.98497772 H 22.27798437 52.80342707 37.08956786 O 22.09428927 51.28478964 38.50841608 C 22.92000647 52.11003491 37.65711879 C 23.87990349 52.86458410 38.53000918 C 25.12690472 52.31614573 38.85188907 C 26.01083010 53.00588397 39.68131296 C 25.65434242 54.25355167 40.19677405 C 23.53117692 54.11630736 39.05061559 H 23.46111843 51.46822445 36.94273944 H 25.40510199 51.34081377 38.44951126 H 26.98028483 52.57098750 39.92371176 H 22.56062521 54.54953778 38.80385045 C 24.41283245 54.80852104 39.88037374 H 26.34566903 54.79513219 40.84224048 H 24.13241110 55.78349921 40.27854632 NAME = C19H16N4S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H16N4S/c1-14-12-17(16-10-6-3-7-11-16)23-18(20-14)21-19(22-23)24-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3 # SMILES : Cc1nc2nc(nn2c(c1)c1ccccc1)SCc1ccccc1 # Smarts: Unknown # Reference code: KEFRIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.66155681 24.90975959 34.00364305 C 43.91341792 24.50785227 34.74668316 C 45.05938826 24.05985215 34.07883263 C 46.18183533 23.64513054 34.79432895 C 46.17435580 23.66702496 36.19077606 C 43.91736959 24.53603158 36.14625319 H 42.14625630 24.02235849 33.60586854 H 45.07572135 24.05413411 32.98839166 H 47.06751534 23.30327052 34.25861053 H 43.03821967 24.90488850 36.67643254 C 45.03660769 24.11242560 36.86432987 H 47.05162536 23.34153792 36.74956697 H 45.02079993 24.13266381 37.95447111 S 42.88929949 25.93238252 32.50820289 N 43.81586724 28.97012900 34.58080006 N 43.41855612 27.67344357 34.53739340 C 43.36281894 27.45779092 33.20918009 N 43.68108066 28.49809181 32.40289707 C 43.96644471 29.47291020 33.26839764 N 44.32712618 30.73625044 33.01961748 C 44.53802328 31.51981161 34.07668310 C 44.40071842 31.05820007 35.40809039 C 44.03262675 29.74958591 35.68220315 C 44.95191735 32.93859104 33.80832184 H 44.62189587 31.72273357 36.24005832 H 44.74204921 27.26398323 36.59413357 H 44.26370597 33.64950648 34.28710431 H 44.96342517 33.12219099 32.72983631 H 45.95503080 33.13748230 34.21288323 C 43.89304624 29.20382713 37.04198639 C 44.33300360 27.90941579 37.36721912 C 44.24379236 27.45151776 38.67907291 C 43.70269967 28.26196294 39.67896908 C 43.25174530 29.54438001 39.36102419 C 43.34987253 30.01403037 38.05377013 H 44.60090862 26.45058729 38.91904556 H 43.62759934 27.89393147 40.70207647 H 42.81522454 30.17922645 40.13166250 H 42.97891524 31.00836840 37.80599503 NAME = C21H17NO2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H17NO2/c23-21-20(24-18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22(21)17-12-6-2-7-13-17/h1-15,19-20H/t19-,20+/m1/s1 # SMILES : O=C1[C@@H](Oc2ccccc2)[C@H](N1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: KEFXUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 47.20150376 41.00781857 33.01489197 N 46.24396641 43.65960420 31.59718883 C 46.50660306 41.60414330 31.95393476 C 47.28279044 42.77854543 31.31971772 C 45.38952813 42.67672991 32.29617679 C 45.11037817 42.93240476 33.75159407 C 46.05073983 43.55587255 34.58027362 C 45.78581787 43.72985476 35.93757869 C 44.58090486 43.28234314 36.48286447 C 43.63668535 42.66450835 35.66159904 C 43.90128586 42.49496615 34.30351533 C 46.62067410 39.93505063 33.65247802 C 45.36831036 39.40373982 33.32865183 C 44.88233820 38.30889078 34.04883711 C 45.62595191 37.74810813 35.08466570 H 46.17549019 40.86035135 31.21110037 H 44.44840324 42.48912645 31.75489505 H 46.99323863 43.90729792 34.16130291 H 46.52505687 44.21702407 36.57314367 H 44.37692121 43.41836009 37.54471702 H 42.69248109 42.31476131 36.07847979 H 43.16296083 42.00953843 33.66267374 H 44.76110333 39.83510265 32.53559421 H 43.90495711 37.89921088 33.79341627 C 45.99897659 44.99915280 31.27417016 C 46.95045587 45.73846668 30.55004455 C 46.68438024 47.06747700 30.23227212 C 45.48842377 47.67385795 30.62491064 C 44.55034347 46.93518506 31.34724231 C 44.79796454 45.60400726 31.67599341 H 47.88035454 45.26216956 30.24744129 H 47.42467687 47.63592420 29.66942251 H 45.29119058 48.71506696 30.37263376 H 43.61584219 47.39743586 31.66477176 H 44.06934103 45.03944609 32.25562008 O 48.35239072 42.91201691 30.76834766 C 46.87509668 38.29176308 35.40192769 C 47.37413157 39.37877276 34.69281345 H 47.46781557 37.86418777 36.21057760 H 48.34449099 39.81485902 34.92585675 NAME = C15H11NO4S2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H11NO4S2/c1-19-13(17)11-12(14(18)20-2)22-15(21-11)10(8-16)9-6-4-3-5-7-9/h3-7H,1-2H3 # SMILES : COC(=O)C1=C(S/C(=C(/c2ccccc2)\C#N)/S1)C(=O)OC # Smarts: Unknown # Reference code: POXVIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.34186704 30.77961550 30.39488139 C 16.46422145 30.69867346 28.99619273 C 15.34529749 30.82491320 28.17452471 C 14.08077045 31.02469699 28.72845567 C 13.94261242 31.08274570 30.11762435 C 15.05606837 30.95771753 30.94180925 H 17.43016505 30.49051158 28.53798254 H 15.46447415 30.75191531 27.09362216 H 13.20763081 31.12311349 28.08420357 H 12.95884075 31.22704969 30.56392011 N 17.08086720 29.75958642 33.68704140 C 17.26482142 30.16718842 32.60689789 H 14.93711734 31.00174315 32.02434601 S 19.35037569 31.81463078 29.54341059 O 23.11691425 33.00952972 29.48366317 O 21.34480988 33.17667387 28.05879410 O 23.41843187 30.81846338 32.03059276 C 18.79760211 31.05729363 31.02150430 C 20.98191623 32.13688845 30.10984521 C 21.29613248 31.68219139 31.34908526 C 21.94590195 32.81265750 29.22030065 C 22.20392680 33.83086450 27.10117809 H 22.60251895 34.76271985 27.51999778 H 23.03707243 33.17399519 26.82371010 H 21.56825620 34.03690653 26.23647651 S 20.06325644 30.85147035 32.22772683 O 22.87047166 32.97856081 32.50871447 C 22.66145721 31.76174220 31.98313573 C 24.19432088 33.18508192 33.05718500 H 24.17356226 34.18992820 33.48550285 H 24.41311043 32.43535381 33.82627431 H 24.93796670 33.11897829 32.25407300 NAME = C12H12S4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12S4/c1-5-7(3)13-11-9(5)15-16-10-6(2)8(4)14-12(10)11/h1-4H3 # SMILES : Cc1c(C)sc2c1SSc1c2sc(c1C)C # Smarts: Unknown # Reference code: PICPIA10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.99345105 19.24763843 20.86641876 H 17.73322022 18.47723896 20.60345704 H 16.95800649 19.96577014 20.03346031 H 16.01397831 18.75748103 20.92273897 S 16.18972140 19.99676848 23.43988358 S 15.35619326 21.70610506 26.37640258 C 14.96551790 22.53873617 29.01915260 H 14.93364579 21.80775706 29.84100200 H 13.94718595 22.63709958 28.62405943 C 19.73701715 20.62222504 21.61418175 H 19.73543781 21.55555237 21.03044549 H 19.77557361 19.79049918 20.89967853 H 20.66204263 20.61105519 22.20631657 C 18.47619599 21.07528653 23.82564090 C 18.53796281 20.52730412 22.50837639 C 17.25536874 20.88970281 24.46779206 S 19.58560372 21.22542127 26.52834321 S 19.75654634 22.01013430 24.60904610 C 17.87381407 21.57226519 26.80474053 C 16.94258296 21.33409702 25.79812669 C 15.93078835 22.12404754 27.95352220 C 17.30778367 22.02220522 28.03619417 C 18.10678439 22.32116163 29.26849641 H 15.24548301 23.50923206 29.45466394 H 19.09912095 22.70835248 29.00063015 H 18.26345519 21.41911466 29.87973564 H 17.60769384 23.06332439 29.90402640 NAME = C19H23NO2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H23NO2/c1-18(2)13-9-10-19(18,3)16-15(13)22-17(21)14(20-16)11-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14-,15-,19+/m1/s1 # SMILES : O=C1O[C@H]2[C]([N][C@@H]1Cc1ccccc1)[C@]1(C([C@@H]2CC1)(C)C)C # Smarts: Unknown # Reference code: KEKXII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.97160443 22.00576984 42.25629569 H 39.90249722 22.21081102 42.31856319 H 40.80440017 20.01817319 43.08725899 C 45.58007969 24.20284551 35.69017540 H 46.11089362 23.39999063 35.16476995 C 44.86448550 23.74593191 36.96865028 H 43.87006293 23.32322309 36.74263136 C 44.46502033 24.89574207 34.87195634 H 43.57303875 24.26215807 34.78155641 C 47.58691807 25.05760754 37.12650321 H 48.30238548 24.37945096 36.64171400 O 45.95581503 22.00218890 39.80651320 O 45.58897462 22.76619241 37.74740250 N 44.53193202 25.08323045 38.99799573 C 45.32817119 22.74774380 39.09105869 C 44.25733666 23.74370151 39.56396481 H 43.29588586 23.38425495 39.14692168 C 44.77280384 25.04614105 37.74910522 H 47.25045430 24.57037168 38.04624407 C 44.12818209 23.80286577 41.09362226 H 45.12905585 23.73502722 41.53961695 H 43.73048067 24.79986525 41.32578494 C 43.21712738 22.74270737 41.66755017 C 41.83672469 22.97716830 41.75205028 C 41.47655649 20.77828505 42.68892916 C 42.84871288 20.53378002 42.61221906 H 43.25221547 19.57851452 42.94901323 C 43.71124648 21.50671281 42.10495320 H 44.77968044 21.30706678 42.02992035 C 45.23152100 26.16399542 36.84191200 C 44.19282697 26.19982449 35.67862801 H 44.34677498 27.09946777 35.06853626 H 43.16768348 26.25364452 36.06774927 H 44.80354096 25.11233804 33.85233864 C 46.45402891 25.41640904 36.15486223 C 47.07948968 26.19518420 34.99022337 H 47.78117767 25.54928894 34.44316992 H 47.65476960 27.05074079 35.36880007 H 46.35292638 26.58096742 34.26664383 H 45.86251697 28.23566685 36.81429467 H 48.13678340 25.96370452 37.41590151 C 45.48243702 27.49129808 37.52694463 H 44.55396933 27.88386552 37.96284702 H 46.20460714 27.39003696 38.34672506 NAME = C23H19NO2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H19NO2/c1-15-7-12-21-16(13-15)14-23(17-8-10-18(25-2)11-9-17)19-5-3-4-6-20(19)24-22(23)26-21/h3-13H,14H2,1-2H3/t23-/m1/s1 # SMILES : COc1ccc(cc1)[C@@]12Cc3cc(C)ccc3OC1=Nc1c2cccc1 # Smarts: Unknown # Reference code: KEPKUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.87667218 28.62935476 28.44019246 C 25.49126459 27.97449443 29.60466407 H 24.44423655 27.99566855 29.90335677 H 26.14465395 26.78605323 31.26890276 C 25.25383533 31.14189900 24.85176707 N 24.46591156 30.35015874 25.72454155 O 24.85983532 29.23697702 27.70176928 C 25.86796765 32.36745022 28.33911494 H 24.84500878 32.18385418 28.00882456 C 26.09441211 33.33470870 29.30739041 H 25.26956597 33.89889819 29.74062594 C 24.84243919 31.70462525 23.64719944 H 23.81762538 31.57853863 23.30048201 C 25.78429045 32.42733140 22.90502359 H 25.48762366 32.87624662 21.95699425 C 26.66564888 30.61958561 26.66008005 C 27.57436018 29.37662472 26.74797867 H 27.40975942 28.75463405 25.85285650 H 28.63769164 29.64763845 26.74494396 C 27.20871129 28.62710422 28.00460030 C 26.44974161 27.30051928 30.35675122 C 27.79447087 27.27544103 29.96280890 C 28.14507004 27.94762305 28.78599201 H 29.18860207 27.94979171 28.46236467 C 28.83738450 26.58065123 30.79840300 H 29.68407198 26.24289721 30.18730810 H 28.42146579 25.70556889 31.31413559 H 29.23936928 27.25331733 31.57158491 C 26.57904876 31.30093297 25.30890459 C 28.82677042 34.87618314 31.17510590 H 29.30358064 34.00291780 31.64863726 H 28.69618775 35.66512011 31.92225669 H 29.47205606 35.24819652 30.36314111 C 27.39867954 33.60128478 29.74664673 C 28.46645397 32.88277863 29.19719136 H 29.49060960 33.06354091 29.51599799 C 28.21820736 31.91092327 28.22486517 H 29.07012670 31.36697186 27.81774338 C 26.92516487 31.63246609 27.77990585 C 27.09736414 32.58653971 23.35795427 H 27.80907649 33.15540607 22.76025795 C 27.50467804 32.02662302 24.57810201 H 28.52289976 32.17099040 24.94241975 O 27.51906784 34.56792664 30.70487858 NAME = C20H20O6(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H20O6/c1-18-12-4-2-3-11-16(22)25-9-19(11,12)7-13(21)20(18)15(18)14(26-17(20)23)10-5-6-24-8-10/h2-3,5-6,8,11-15,21H,4,7,9H2,1H3/t11-,12+,13-,14-,15-,18-,19+,20+/m0/s1 # SMILES : O=C1OC[C@@]23[C@H]1C=CC[C@@H]3[C@@]1([C@]3([C@H](C2)O)[C@H]1[C@@H](OC3=O)c1cocc1)C # Smarts: Unknown # Reference code: KEQXUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.61642691 23.28774911 30.80114487 C 31.19302274 22.89775899 31.24018006 C 31.04862594 22.62987742 32.73177125 C 31.81704333 23.60152384 33.60076311 C 33.02675936 22.01587501 28.78210105 O 32.91573735 21.55369097 27.67597620 O 29.64218266 22.63934217 33.02516610 H 31.63293038 23.62867636 28.85486144 H 30.83902160 22.01179286 30.69333587 H 30.51089611 23.72061550 30.97162844 H 31.45615200 21.63230338 32.96977220 H 29.50758393 22.13567318 33.84346563 C 31.98330299 23.16037343 35.02861129 O 32.06677280 22.02638158 35.43998526 O 31.99572436 24.23857715 35.87264825 C 31.72400052 25.10727025 33.67100275 H 32.20103202 25.30552659 31.23312116 H 31.05641960 25.65442862 33.00612060 C 31.66578101 25.46700374 35.14375707 C 32.54328047 26.58918575 35.59474489 H 30.61928401 25.69120865 35.41232819 H 32.54772029 26.43537617 37.84907508 C 33.61121495 24.42698169 28.71664288 C 32.96429871 24.48258064 33.06618092 C 33.62810451 22.13610801 31.00858592 O 33.55930208 21.30896149 29.82429252 H 35.18868734 24.69736661 31.37650202 H 33.69912522 24.46315576 27.62950248 H 34.65995587 22.50479317 31.10471023 H 33.40582250 21.49404052 31.86809298 H 34.89902225 23.58301540 33.43130093 C 34.30603688 24.44083963 33.77808163 C 34.30030454 25.22015612 30.98541173 C 34.35889751 25.22245507 29.48698956 C 33.00021070 24.60085034 31.51864618 H 34.39223297 26.25187762 31.36026108 H 35.06414194 25.91030796 29.01612410 H 34.88918076 25.35256971 33.60157046 C 32.85433363 26.95441758 36.94829540 C 33.63519016 28.06712856 36.87292820 C 33.15786320 27.52030477 34.80539313 O 33.82690234 28.43265704 35.56815171 H 34.11989799 28.69306491 37.61147075 H 33.20943475 27.66920862 33.73406601 H 34.19862820 24.34291583 34.86266263 NAME = C15H24O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H24O3/c1-7(2)8-5-10-14(3,17-10)9-6-11-15(4,18-11)13(16)12(8)9/h7-13,16H,5-6H2,1-4H3/t8-,9+,10-,11+,12-,13-,14+,15+/m0/s1 # SMILES : CC([C@@H]1C[C@@H]2O[C@@]2([C@H]2[C@H]1[C@H](O)[C@]1(C)O[C@@H]1C2)C)C # Smarts: Unknown # Reference code: KESZIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.93859955 41.66372043 53.25264567 H 45.22657909 41.35425387 56.36838939 H 44.63072895 42.57890775 53.39066907 H 46.41652633 40.60320506 54.14366269 C 46.92319579 39.53659246 51.73932532 H 46.01801323 39.49503675 52.36415440 C 46.59022362 38.76130805 50.45669506 H 47.46451554 38.65113088 49.79914956 H 45.79677254 39.26127573 49.88301843 H 46.23798523 37.74882395 50.69784540 C 48.05545112 38.84160235 52.50908210 H 48.98494459 38.79891236 51.92352932 H 47.77563425 37.80574488 52.74579733 H 48.29017651 39.34191386 53.45869668 O 49.60633951 43.29801803 51.29198523 C 47.17707527 41.04148449 51.44833303 H 46.26418184 41.40420722 50.94461233 C 48.35410118 41.25828230 50.48171935 H 49.24761752 40.71320695 50.82616078 H 48.10275596 40.84416501 49.49543620 C 48.74018398 42.70508639 50.29458719 H 49.01901612 42.99144273 49.27348260 C 48.24281257 43.77979606 51.17455188 C 47.35362699 43.42177155 52.35931507 H 46.32556888 43.70362244 52.07088132 C 47.76668622 44.24706925 53.59120132 H 48.84782912 44.11392467 53.76145539 H 47.60675836 45.32214702 53.41762535 C 47.04735618 43.85547220 54.85172186 H 47.41535960 44.33235385 55.76831362 C 46.35680528 42.56137555 54.99473703 C 46.27053105 41.62938153 53.77791959 C 47.34719000 41.91850855 52.70854070 H 48.32013923 41.68192561 53.17713823 C 48.11410181 45.18339375 50.62764097 H 48.77386229 45.31747232 49.76212608 H 48.38925086 45.93629480 51.37865479 H 47.08032669 45.38318183 50.31183180 C 46.16987714 41.91797402 56.34317593 H 46.14693144 42.67244557 57.13903940 H 46.99047867 41.21631419 56.55074172 NAME = C19H15FO3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H15FO3/c1-22-16-8-5-13-10-17(18(23-2)11-14(13)9-16)19(21)12-3-6-15(20)7-4-12/h3-11H,1-2H3 # SMILES : COc1cc2cc(OC)ccc2cc1C(=O)c1ccc(cc1)F # Smarts: Unknown # Reference code: PUKMUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.18028357 39.16256215 34.57153952 O 21.63021864 35.52833662 35.67990205 O 17.51333600 34.01583670 29.79581816 C 20.24513461 34.91958343 33.77898729 H 20.29363910 33.85666839 34.00860176 C 20.88414327 35.84666792 34.58320748 C 20.83297409 37.23982308 34.26645685 C 20.17656534 37.63532620 33.11589843 H 20.16951579 38.69655544 32.86340149 C 19.50599250 36.71751991 32.27948401 C 18.80463193 37.12052924 31.11219519 H 18.78417699 38.17904481 30.84984766 C 18.16168826 36.20428945 30.31863732 H 17.62208099 36.50238192 29.42093609 C 18.18966918 34.82579280 30.66039430 C 18.86343627 34.39334861 31.79074090 H 18.89388849 33.33963389 32.06190170 C 19.53336654 35.32740918 32.62176439 C 21.48444431 38.30149842 35.10397307 C 21.70263416 34.16178176 36.06937061 H 20.70495240 33.75472964 36.29870305 H 22.17865114 33.54534087 35.29046365 C 17.49712572 32.61834586 30.07060427 H 18.51426020 32.19541385 30.06517072 H 17.01787641 32.40418105 31.03910008 F 20.47070661 38.68271237 40.61683287 C 21.21103048 38.34657667 36.57186789 C 20.07764543 37.74510708 37.13815367 H 19.38411309 37.19373849 36.50356982 C 19.81408035 37.86214616 38.50018331 H 18.93142200 37.41590930 38.95517971 C 20.71242065 38.57469572 39.28761300 C 21.84854344 39.18347177 38.76143040 H 22.52188816 39.73100565 39.41893776 C 22.08391197 39.07303085 37.39549730 H 22.95138952 39.54886681 36.93979705 H 22.31898981 34.14460589 36.97333844 NAME = C15H22O4S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H22O4S2/c20-14-6-5-10-11(3-1-7-16-10)19-15(21)9-13-12(18-14)4-2-8-17-13/h10-13H,1-9H2/t10-,11+,12-,13+/m0/s1 # SMILES : S=C1CC[C@@H]2OCCC[C@H]2OC(=S)C[C@@H]2[C@@H](O1)CCCO2 # Smarts: Unknown # Reference code: KETZIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.19206817 36.17379023 26.12238144 C 7.57351828 36.98655824 27.26548762 H 7.43723926 35.89449251 25.37406380 H 7.20683337 37.95386927 26.89151247 H 6.70919162 36.45251696 27.68888598 H 13.10442600 29.78447364 22.32342265 C 12.87904591 30.12404694 23.34218757 C 14.12845319 30.61182188 24.06560657 H 12.41779909 29.28035047 23.89288132 H 14.83021156 29.77697241 24.20921897 H 13.37506714 30.43739375 26.09579686 S 13.58511633 34.90918055 26.39553340 C 13.74143617 31.22331737 25.41555582 C 12.63277688 32.25468780 25.22509237 C 11.44550471 31.67488200 24.44168752 C 10.36940172 32.71122125 24.08658234 C 9.43057483 33.05254768 25.21675294 C 8.85514936 34.91969755 26.67791110 C 8.60545358 37.21153987 28.36563226 C 9.83168856 35.24691697 27.81993635 C 10.43719436 33.99882505 28.47951040 C 11.97484278 33.96212976 28.46441631 C 12.57295812 33.81141278 27.08685832 O 11.92101266 31.17465257 23.18947456 O 9.63138194 34.32165608 25.60244712 O 9.13991789 35.97454233 28.84194551 O 12.15278047 32.66067996 26.53460391 H 13.01637927 33.14897271 24.71116065 H 10.98028026 30.85425919 25.02231598 H 8.11293544 34.18304416 27.01976399 H 10.63324657 35.89057102 27.40284003 H 14.63714911 31.36125097 23.44044722 H 14.60297587 31.70257179 25.90054325 H 10.84686911 33.62666071 23.71204243 H 9.77704598 32.26850006 23.27544576 H 8.95727010 36.77507828 25.60495497 H 9.42960970 37.85334281 27.99500205 H 8.16175291 37.69804358 29.24352330 H 10.09788334 33.99793111 29.52397858 H 10.04035236 33.08465041 28.01989776 H 12.39016826 34.86715420 28.92067114 H 12.31074650 33.09925527 29.06222692 NAME = C20H19OPSe:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H19OPSe/c1-23-20(17-11-5-2-6-12-17)22(21,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20H,1H3/t20-/m1/s1 # SMILES : C[Se][C@@H](P(=O)(c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: KEVBUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.24564704 36.80813952 33.18257182 H 29.86636394 33.64889075 32.81500300 H 28.05812637 32.09329018 32.13669740 Se 29.49087981 37.07165172 35.39445035 C 30.01199303 35.18550733 35.02724309 C 29.01837507 37.49857799 33.53632662 C 28.87295944 34.29490238 34.61753547 C 28.97491765 33.54783438 33.43644453 C 26.83180482 32.51790564 33.86329120 C 26.72050237 33.26135522 35.04144006 C 27.72890062 34.14629094 35.41622824 H 30.75639559 35.22321839 34.21848569 H 29.90272047 37.45659576 32.89175414 H 28.62234815 38.51971353 33.55143835 H 26.03860628 31.82931061 33.57234984 H 25.83995565 33.15079210 35.67452643 H 27.64257093 34.72544581 36.33492334 H 29.74396828 29.77381678 36.63267221 H 31.56379490 29.07038352 35.08726411 P 30.87583379 34.54478784 36.53772905 O 30.07480113 34.68535983 37.79272836 C 32.48376942 35.39925459 36.61618253 C 32.96879085 35.67448043 37.90181952 C 34.20180227 36.30520782 38.06622626 C 34.95690532 36.66890729 36.95023101 C 34.47447220 36.40596728 35.66634090 C 33.24285090 35.77460633 35.49861084 C 31.20503942 32.80634762 36.09741511 C 30.31294420 31.85124392 36.60350673 C 30.44282882 30.51184924 36.23911357 C 31.46323370 30.11793068 35.37161742 C 32.36042631 31.06491638 34.87329083 C 32.23220800 32.40632805 35.23321376 H 35.91888336 37.16497854 37.07913127 H 35.05562884 36.70030382 34.79245606 H 32.87511652 35.59236875 34.48847964 H 29.52266798 32.17358407 37.28076614 H 33.16543646 30.75734162 34.20568237 H 32.94515235 33.13535646 34.84803727 H 32.35923370 35.40176420 38.76326543 H 34.57076779 36.51836339 39.06943921 NAME = C16H26N2O3Si:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C16H26N2O3Si/c1-14(17(2)3)15-6-4-5-7-16(15)22-19-11-8-18(9-12-20-22)10-13-21-22/h4-7,14H,8-13H2,1-3H3/t14-/m0/s1 # SMILES : CN([C@H](c1ccccc1[Si@]12OCCN(CCO1)CCO2)C)C # Smarts: Unknown # Reference code: KEWMII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.88725476 24.52235017 23.08005126 H 24.25590044 24.79429477 21.97411631 O 24.33641490 27.46681895 19.86398829 N 24.76577886 29.91464343 18.73204189 C 24.91433695 30.98613624 19.70250829 C 23.21561222 28.31725636 19.71364101 C 23.44981817 29.31759265 18.57493233 H 25.02192514 31.98145091 19.22999294 H 24.00698337 31.01429776 20.32168109 H 22.33542586 27.69210160 19.50212333 H 23.01853401 28.85293702 20.66094984 H 22.63970154 30.07085453 18.54359026 H 23.43065014 28.77695966 17.61855665 H 25.54796131 27.79181412 17.07932197 H 25.14516131 30.19284830 16.64398032 C 25.19316348 26.97738016 23.10891767 N 24.21716356 26.03005918 23.68082395 C 23.24250517 26.66095001 24.55809024 H 24.67304573 27.65114058 22.39587623 H 25.13206994 28.57564166 24.61660208 H 22.53530858 25.89794423 24.90928952 H 22.65076961 27.46020659 24.05378008 H 23.72589020 27.09698660 25.43921933 H 22.89493059 25.94314387 21.98870042 H 29.20265537 24.30306800 20.62335424 C 28.38785954 24.83816888 21.11227826 C 27.95481972 24.45737392 22.38251763 C 26.91214425 25.15005579 22.99273995 H 28.42743937 23.62029260 22.89796306 H 26.55218701 24.84821301 23.97672699 Si 25.90123668 28.00832268 20.09537378 O 26.06430378 29.35145607 21.07822839 O 26.80959943 28.08799961 18.69586705 C 26.11837309 30.68395160 20.60221806 C 26.29278224 28.51865434 17.45040431 C 25.65649616 29.90783891 17.58327574 C 26.70781322 26.61639778 21.06251143 C 27.76553551 25.90475743 20.46569137 H 28.09798299 26.19436182 19.46926222 H 27.06033249 30.84665195 20.04819987 H 27.11964375 28.54440709 16.72505798 H 26.45046721 30.64649504 17.76047508 C 26.28431588 26.22672605 22.35219346 C 25.84675992 27.87090903 24.17294885 H 26.64128320 28.45894486 23.69984382 H 26.29237272 27.26534145 24.97447215 H 26.12563221 31.35874496 21.47113052 NAME = C13H13N3OS:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H13N3OS/c1-18-11-6-4-5-10(9-11)15-13(17)16-12-7-2-3-8-14-12/h2-9H,1H3,(H2,14,15,16,17) # SMILES : CSc1cccc(c1)NC(=O)Nc1ccccn1 # Smarts: Unknown # Reference code: PUQYOQ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.60532691 26.78717630 36.08386188 C 29.41925955 27.10287724 34.74012077 C 29.92845261 24.72160667 42.78273142 C 28.89793862 24.21318654 41.98126905 C 28.84314961 24.63067871 40.65844194 H 30.12203013 26.33977028 38.53788332 H 28.92654701 26.10138583 36.59134002 H 28.58666200 26.65837314 34.19472647 H 30.01510909 24.42485094 43.82785961 H 28.16160693 23.51495826 42.37352724 H 28.06169038 24.26679266 39.98829092 C 30.28024573 27.97685766 34.08373670 H 30.12677177 28.21765068 33.03195164 N 30.81028861 27.00017022 38.13844089 N 31.61428854 26.86016434 40.32904133 C 30.67684988 27.35822045 36.78885464 C 31.75577167 27.41296371 39.03057064 C 30.70475485 25.97370257 40.88293725 C 30.84247288 25.60782993 42.23978964 H 32.34587481 27.20643141 40.94018021 H 31.65397456 26.01860074 42.84054539 S 32.39235890 29.64487479 33.87594620 O 32.68650603 28.18907350 38.83108246 C 33.63366948 30.16753384 35.08098777 C 31.35287080 28.54859880 34.78911550 C 31.55304839 28.24152428 36.13986148 H 34.22346083 29.31964672 35.44963548 H 34.29429696 30.85080068 34.53495006 H 33.18106810 30.70561596 35.92258205 H 32.37073268 28.66672629 36.71064924 NAME = C21H17NOS:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H17NOS/c1-15-7-9-16(10-8-15)14-22-18-11-12-24-21(18)20(23)13-19(22)17-5-3-2-4-6-17/h2-13H,14H2,1H3 # SMILES : Cc1ccc(cc1)Cn1c(cc(=O)c2c1ccs2)c1ccccc1 # Smarts: Unknown # Reference code: KEZCOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.92444371 42.42699374 31.55096360 C 19.05487244 41.94186110 32.54015832 H 19.09096762 40.89080730 32.82348233 C 18.14047353 42.79599115 33.15435215 H 17.46758786 42.40506502 33.91733029 C 18.07949927 44.14230215 32.78877346 H 17.36295541 44.80771545 33.26987693 C 18.93456210 44.63068185 31.79992782 H 18.88927956 45.67906271 31.50557855 C 19.85023934 43.77830930 31.18265745 S 23.87656503 38.77769369 28.99563414 C 24.62140841 38.75070038 30.54540317 H 25.51175317 38.15027387 30.70341557 C 21.11434956 38.54030061 36.02092338 C 20.84143228 38.27644383 34.67540652 H 20.34167823 37.34590712 34.40188286 C 21.19822143 39.17855649 33.67039210 H 20.97589123 38.93733781 32.63091045 C 20.72789450 37.57144310 37.10650809 H 20.24934128 36.67565061 36.69284558 H 21.60558294 37.24798301 37.68423027 H 20.02582240 38.02945206 37.81817986 O 21.40155618 40.09003193 27.54392458 C 21.56067818 40.36154840 28.74458899 N 21.95109852 41.01402942 31.55680149 C 22.64639879 39.84589120 29.56105467 C 20.68634825 41.22849860 29.52049261 C 20.87834269 41.52780303 30.84581863 C 22.82900730 40.16106080 30.90774489 C 23.97210495 39.52186106 31.47582320 H 24.28567586 39.59861323 32.51338687 H 20.51864772 44.15483074 30.40845533 C 22.22949629 41.40090877 32.93805482 H 23.30397465 41.62734765 33.01385748 H 21.69940328 42.34163732 33.13013159 C 21.84118227 40.37579508 33.98666004 C 22.12396167 40.64559604 35.33222456 H 22.62751964 41.57571405 35.60419344 C 21.76519447 39.74512674 36.32993104 H 21.99370648 39.98011699 37.37102591 NAME = C15H14N8S2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H14N8S2/c1-2-22-8-20-10-12(22)16-6-18-14(10)24-4-5-25-15-11-13(17-7-19-15)23(3-1)9-21-11/h6-9H,1-5H2 # SMILES : C1CS[C]2N=C[N]c3c2ncn3CCCn2c3c([C](S1)N=C[N]3)nc2 # Smarts: Unknown # Reference code: PURPHA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.61318193 26.50370065 36.80875791 S 46.33000150 32.22408474 35.76745873 S 43.38284095 32.74376386 34.14707900 N 46.51545692 28.99076354 35.69727999 C 46.20954812 27.74755090 35.99027530 N 43.79450072 30.36555685 33.11954578 C 43.83559027 29.02582411 33.08718418 N 43.53799727 28.16433631 34.07228274 C 43.11533582 28.80241929 35.16246291 C 42.98427877 30.19838225 35.33606830 C 43.40076335 30.98426736 34.24307670 N 42.67889673 28.23950213 36.34588816 C 43.71452066 33.29706915 35.85771285 H 46.38480836 26.89313412 35.34208394 H 44.16462594 28.58457510 32.14451319 H 43.02663832 26.30245315 35.76351013 N 45.35588534 31.48215467 38.18369379 C 44.94481855 30.55183019 39.06044027 N 44.95742501 29.21819561 38.92111326 C 45.51718436 28.85145264 37.76384451 C 46.07110820 29.70650592 36.78897062 C 45.90680508 31.08154182 37.02805573 N 45.59838504 27.58541978 37.22057794 N 42.44773352 30.47765886 36.58004804 C 42.28271061 29.29771189 37.13760781 C 44.99741136 26.36423843 37.74043703 C 43.47210628 26.43169958 37.90856080 C 42.65805423 26.81382426 36.66369071 H 44.52272999 30.93409095 39.99202501 H 43.30055852 32.56217647 36.55635178 H 45.27262488 25.56057339 37.04377269 H 45.45320692 26.12952465 38.71282115 H 43.14308808 25.43122886 38.22700878 H 43.23339238 27.11257065 38.73672824 C 45.19203107 33.59193009 36.14532788 H 45.56433948 34.41507361 35.52119418 H 43.13640209 34.22499599 35.97502745 H 45.31229543 33.86966526 37.20112621 NAME = C9H5N3S:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C9H5N3S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H # SMILES : N#Cc1snc(n1)c1ccccc1 # Smarts: Unknown # Reference code: LOKBES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.93617890 41.67920340 37.58289873 C 28.39266862 41.47570518 38.82440249 N 29.38977654 42.29647964 39.28583453 C 26.82988232 39.56837902 39.19646000 C 26.31958690 38.56017171 40.00833345 C 26.81718397 38.37881030 41.30191857 C 27.82991283 39.21225392 41.78090500 C 28.34594198 40.22356319 40.97407546 C 27.84838775 40.40867739 39.67437297 H 26.44788804 39.71637078 38.18761911 H 26.41538071 37.58810979 41.93529833 H 28.22042375 39.07411016 42.78879355 H 29.13551694 40.87852957 41.33797510 S 28.74551446 42.93195169 36.91471826 C 29.70319663 43.16400422 38.34689265 C 30.69358515 44.17107866 38.46321340 N 31.49545640 45.01505413 38.50613657 NAME = C15H26O3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H26O3/c1-9-3-4-11-12(9)13-10(7-14(13,2)17)5-6-15(11,18)8-16/h9-13,16-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13-,14+,15+/m1/s1 # SMILES : OC[C@@]1(O)CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)[C@@](C2)(C)O # Smarts: Unknown # Reference code: KEZTIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.42309650 26.10899872 31.28536165 O 34.54845114 23.89830932 33.50341392 H 35.23224732 23.26457674 33.76338952 C 35.11127136 25.20675394 33.57421990 H 35.95299023 25.31603221 32.86174190 H 35.51245505 25.40877029 34.58253294 C 34.05103665 26.26585905 33.21733515 H 35.60277372 27.57617709 32.66895215 H 36.12378300 27.54187954 35.00475673 H 33.14132727 26.75044508 38.19513319 C 33.00362640 27.55859348 36.07462031 C 32.89361658 26.13791260 35.53593177 H 31.99597438 25.68490434 35.98630310 H 33.73178680 25.51240339 35.87954750 C 32.76052304 26.05361712 34.01640202 H 32.38580615 25.06283719 33.73050167 H 32.01564245 26.78210578 33.66220397 C 35.76957952 27.01051600 37.52086655 H 36.76228523 27.34854353 37.19511673 H 35.51416456 26.09617319 36.97239405 H 35.82824090 26.76481028 38.58948045 H 33.77829808 28.82113692 31.71142915 O 35.22993533 29.21387990 38.07495789 H 34.58291159 29.93314815 38.00504868 C 34.71538777 27.65998603 33.32871826 C 35.30097082 28.18840656 34.66738257 C 34.31052286 28.39166762 35.82813787 H 33.97626703 29.44177405 35.81663913 C 34.73727145 28.10768146 37.31676240 C 33.91347275 28.86611121 32.79761719 H 32.90575665 28.88335992 33.23573700 C 34.73693676 30.09725318 33.25839697 H 34.10981498 30.80032616 33.82684244 H 35.14612426 30.66662645 32.41311782 C 35.87462693 29.54202473 34.15686522 H 36.71977304 29.27605672 33.49931441 C 36.40598339 30.52999016 35.18935032 H 36.86914864 31.39159616 34.68758380 H 35.61067597 30.92265728 35.83709411 C 33.27310991 27.66516703 37.60003647 H 32.69795899 28.47045966 38.07804631 H 32.10570149 28.10302947 35.74669323 H 37.16047061 30.07302416 35.84344573 NAME = C17H17F2NO4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H17F2NO4/c1-8-13(16(21)23-3)15(10-5-11(18)7-12(19)6-10)14(9(2)20-8)17(22)24-4/h5-7,15,20H,1-4H3 # SMILES : COC(=O)C1=C(C)NC(=C([C@H]1c1cc(F)cc(c1)F)C(=O)OC)C # Smarts: Unknown # Reference code: KIDFAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.84544628 49.47515043 43.09565434 H 33.35559247 49.77220357 42.23876956 H 32.67969965 51.03607986 43.29120369 C 33.42302384 46.93812253 43.90061145 C 32.37063541 46.09630493 41.95985650 H 31.73400373 45.41066739 42.53285352 H 33.26228987 45.55220952 41.62399193 H 31.82424468 46.50239910 41.10330887 O 32.73745673 47.23834310 42.75451512 C 33.60070238 49.41114383 44.35018778 C 33.79888327 48.10691509 44.70539899 C 34.47504760 47.78510192 46.03587448 C 35.46319600 48.87122375 46.41325401 C 35.24582416 50.15484689 46.00280958 C 33.42353752 47.53535884 47.12415990 C 32.91244087 46.24287666 47.30139759 C 31.93583919 46.03208597 48.26448010 C 31.43427554 47.04730610 49.07245903 C 31.96755896 48.31418850 48.87134037 C 32.94687195 48.58086879 47.92437206 F 31.50957401 49.33498507 49.64304272 F 31.44612689 44.77805627 48.43823056 N 34.20922489 50.39271141 45.11515064 O 33.70358288 45.78549572 44.19987706 H 34.06606738 51.35360068 44.82777130 H 35.01490443 46.84130284 45.90309109 H 33.26442269 45.41644090 46.68736157 H 30.67266101 46.85780313 49.82471007 H 33.33885820 49.59149536 47.83198391 H 35.45766491 52.28620229 46.14443949 C 36.02693776 51.37650904 46.38295250 H 36.98063886 51.41504909 45.83846858 H 36.28112150 51.37478341 47.44656306 C 36.60365216 48.54777889 47.28145062 C 37.66766136 46.81300606 48.48545084 H 37.51272008 45.74317316 48.65136428 H 37.63591135 47.35831989 49.43726837 H 38.63906022 46.99295200 48.00746709 O 37.46998920 49.31829187 47.67403185 O 36.59165954 47.22548092 47.62760769 NAME = C21H19ClF3NO2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H19ClF3NO2/c1-28-17-7-4-15(5-8-17)13-26-19-9-6-16(22)12-18(19)20(27,21(23,24)25)11-10-14-2-3-14/h4-9,12,14,26-27H,2-3,13H2,1H3/t20-/m0/s1 # SMILES : COc1ccc(cc1)CNc1ccc(cc1[C@](C(F)(F)F)(C#CC1CC1)O)Cl # Smarts: Unknown # Reference code: KIKGAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.39617712 38.49505835 43.44109804 C 50.98938396 38.29423790 42.18784803 H 51.22204910 39.15610259 41.56027085 C 51.28799392 37.01719194 41.72723830 H 51.74801015 36.86099251 40.75230149 C 51.00152754 35.90020181 42.52382319 C 50.41298204 36.08170639 43.78332828 C 50.11718823 37.37173371 44.22568512 H 49.98507980 33.41290611 42.96575012 H 49.66448436 37.50339243 45.20971762 C 50.08350951 39.88287452 43.94344103 H 50.23200528 40.61099868 43.12300355 H 49.01833102 39.94504947 44.22896701 Cl 50.19254579 45.10966706 48.36296323 F 51.52559850 40.04162878 49.52783596 F 51.08241221 38.82447566 47.77200130 N 50.90443810 40.19565939 45.09764482 H 51.75133785 39.65212427 45.22079421 C 51.60394554 41.59398319 46.98861615 C 51.39973780 42.75823176 47.73098266 H 52.03490283 42.95127555 48.59282572 C 50.40274908 43.66880873 47.39974862 C 49.58659558 43.43172490 46.29808009 H 48.81043306 44.14449308 46.02440158 C 49.77947991 42.28423393 45.54070043 H 49.14499856 42.12356506 44.67207680 C 50.77503503 41.32850186 45.85508513 C 52.05542549 39.51554086 48.40401838 H 50.17927105 35.23291287 44.42223067 C 51.06196102 33.52235871 42.76045436 H 51.40106243 32.67755831 42.15295434 H 51.61554185 33.53031726 43.71298117 F 53.00661262 38.61333879 48.77803941 O 53.29376864 39.96419993 46.35504967 H 54.09958964 39.52919351 46.67967257 C 52.69049942 40.62852806 47.48448482 C 53.72157711 41.30512118 48.26730286 C 54.61792584 41.83709619 48.88975299 C 55.64653898 42.51689548 49.61044344 H 56.11928830 41.93643774 50.40363902 C 55.51445587 44.01547962 49.86093055 H 54.62392746 44.50072007 49.46740110 H 55.84668421 44.37964716 50.83103309 C 56.53759327 43.51987920 48.88660574 H 57.58703008 43.53832928 49.17411142 H 56.34720704 43.66559436 47.82567479 NAME = C10H9Br2NO:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H9Br2NO/c11-7-3-6(5-13-8-1-2-8)10(14)9(12)4-7/h3-5,8,14H,1-2H2/b13-5+ # SMILES : Brc1cc(/C=N/C2CC2)c(c(c1)Br)O # Smarts: Unknown # Reference code: KIKLIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.12829193 28.63775153 25.89230298 H 36.61566119 29.52791955 26.02460304 C 38.40052981 31.72063527 26.40389938 C 37.60674988 32.79184247 25.68010439 H 38.16442846 33.63718559 25.28173567 H 36.78669000 32.44390211 25.05547111 C 37.47071312 32.64571374 27.16612939 H 36.55793509 32.19832290 27.55393390 H 37.93265958 33.38822548 27.81388757 Br 40.39491069 24.34119639 25.85850138 C 37.07957936 27.70298540 25.88716958 C 36.74763467 26.34377676 25.72292416 C 37.72221702 25.35251003 25.71432839 H 37.43513993 24.31154622 25.58603828 C 39.06563995 25.70766002 25.87181830 C 39.43653436 27.03163219 26.03613894 H 40.48433324 27.30366011 26.15854601 N 37.98455629 30.37969329 26.23382478 C 38.45582653 28.03889588 26.04602887 C 38.85109744 29.42251598 26.21871060 H 39.92883385 29.62688571 26.33741335 H 39.47796428 31.88283686 26.51845488 NAME = C12H24O6:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C12H24O6/c13-5-11-7-15-1-2-16-8-12(6-14)10-18-4-3-17-9-11/h11-14H,1-10H2/t11-,12+ # SMILES : OC[C@@H]1COCCOC[C@@H](COCCOC1)CO # Smarts: Unknown # Reference code: KINBIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.43017997 34.78546679 38.33567621 H 27.94738863 34.06194467 37.66144757 C 28.15051808 36.18239746 37.80656130 H 27.07287102 36.26459410 37.55393950 H 28.72651068 36.33918950 36.87419686 H 30.29127269 35.87213805 39.80301428 H 30.15866428 34.18895998 40.39422271 H 27.97900736 34.66609961 39.33770553 C 28.41749690 38.48719756 38.27794243 H 29.00355444 38.58319298 37.34515464 H 27.36619725 38.74010661 38.05070608 H 28.97065187 41.15312989 37.98217290 O 27.22057639 41.17802029 38.99523818 C 30.46725744 39.25345269 39.55163341 O 28.51061939 37.15439224 38.77568101 C 28.96752588 39.44443094 39.33196773 H 28.48216502 39.19358725 40.29329195 C 28.62546290 40.90327143 38.99367952 H 29.15924195 41.57203398 39.69291818 H 26.88980831 41.03715995 39.89586986 C 32.55050310 35.58880244 38.27794243 H 31.96444556 35.49280702 37.34515464 H 33.60180275 35.33589339 38.05070608 H 31.99734813 32.92287011 37.98217289 O 33.74742361 32.89797971 38.99523818 C 30.50074256 34.82254731 39.55163341 O 32.45738061 36.92160776 38.77568102 C 32.00047411 34.63156906 39.33196773 H 32.48583497 34.88241275 40.29329195 C 32.34253710 33.17272857 38.99367952 H 31.80875805 32.50396602 39.69291818 H 34.07819169 33.03884005 39.89586986 O 31.15733124 39.63372764 38.35730107 C 32.53782003 39.29053321 38.33567621 H 33.02061137 40.01405533 37.66144757 C 32.81748192 37.89360254 37.80656130 H 33.89512898 37.81140590 37.55393950 H 32.24148932 37.73681050 36.87419686 H 30.67672731 38.20386195 39.80301428 H 30.80933572 39.88704002 40.39422271 H 32.98899264 39.40990039 39.33770553 NAME = C8H11O6P:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C8H11O6P/c1-5-7-6(3-12-8(7)9)4-13-15(10,11-2)14-5/h6H,3-4H2,1-2H3/t6-,15-/m1/s1 # SMILES : CC1=C2[C@@H](CO[P@](=O)(O1)OC)COC2=O # Smarts: Unknown # Reference code: PIJPED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.00616774 26.01405041 17.88582073 H 14.48386817 26.97093318 18.02613896 H 14.31504730 25.17869235 18.02211587 H 15.38656635 26.00715418 16.85375615 O 15.81389002 23.18537748 21.15067968 C 15.45744151 23.79921640 19.96509412 C 16.81509455 23.95584022 21.83854780 H 17.52314486 23.25729164 22.29810346 H 18.25640125 25.39940475 16.51025248 H 19.71408974 26.45439397 16.47334868 P 18.59108929 27.11414968 18.95023865 O 16.97510609 27.02609256 18.70489710 O 19.12426513 28.35564814 18.38675078 O 18.82747640 26.93773437 20.51163682 O 19.16842939 25.73699231 18.36971065 C 16.36101943 24.95796262 19.75598770 C 19.25530881 25.57139202 16.93419334 C 16.14622016 25.92719736 18.83779382 C 17.46555423 24.86688368 20.78007122 C 17.95055608 26.17969815 21.37939680 H 17.10024357 26.81902298 21.66132869 H 18.55547022 25.98941266 22.27568134 H 18.33475285 24.34402160 20.34671603 H 16.32157931 24.54064172 22.63294375 H 19.88100797 24.68987186 16.76723732 NAME = C15H20O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H20O3/c1-3-15-8-7-12(18-9(2)16)13(14(15)17)10-5-4-6-11(10)15/h4,6-8,10-14,17H,3,5H2,1-2H3/t10-,11+,12-,13+,14+,15+/m0/s1 # SMILES : CC[C@]12C=C[C@@H]([C@H]([C@H]1O)[C@@H]1[C@H]2C=CC1)OC(=O)C # Smarts: Unknown # Reference code: QACXIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.86356984 16.39875301 25.40359075 O 16.08510957 16.05531717 27.03974732 O 13.96321484 15.54223338 30.60685727 O 17.46155703 17.87011762 27.12752964 C 12.67755187 15.90306907 27.08726007 C 14.61745161 16.96310492 28.79012642 C 12.18294030 17.29452984 29.13775540 C 14.92042548 16.92361711 27.28570048 C 13.93906980 15.64486314 29.17893910 C 12.51498369 15.85578838 28.58932963 C 11.34234810 18.19390683 28.28112440 C 13.77976674 16.37235086 26.49105507 C 13.56377453 18.02581711 29.22606816 C 11.78916891 13.36959232 28.62705469 C 11.46779031 14.81643733 29.01258718 C 18.40115613 15.66260178 26.81644446 C 17.29757954 16.67276287 27.00405148 H 15.56286492 17.10070056 29.33077867 H 13.77852288 18.26330043 30.27387852 H 14.44233286 14.77593438 28.72483084 H 11.83473245 15.57037086 26.47601169 H 10.50089826 15.10630651 28.56897872 H 11.73549828 17.16167683 30.13593198 H 12.70332772 13.00375649 29.11683793 H 11.32101865 14.89022475 30.10202456 H 11.94240167 13.26140788 27.54457768 H 15.21097208 17.92011582 26.92853829 H 10.97242285 12.69523489 28.91640329 H 13.58020746 14.68740202 30.85444983 H 19.27418588 16.15290649 26.37618889 H 18.07360027 14.82030037 26.19805840 H 18.68671718 15.26631261 27.80131067 C 12.00381205 19.28814550 27.88734098 C 13.41154220 19.34319645 28.41935464 H 11.58677117 20.07224482 27.25443862 H 14.14854409 19.45708224 27.60971311 H 13.55709356 20.22284452 29.06583351 NAME = C36H40N2O3:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C36H40N2O3/c1-23-17-25(33(39)31(19-23)35(3,4)5)21-37-27-9-13-29(14-10-27)41-30-15-11-28(12-16-30)38-22-26-18-24(2)20-32(34(26)40)36(6,7)8/h9-22,39-40H,1-8H3/b37-21+,38-22+ # SMILES : Cc1cc(/C=N/c2ccc(cc2)Oc2ccc(cc2)/N=C/c2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O # Smarts: Unknown # Reference code: DICLAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.20763480 28.73856540 28.84815022 C 16.56545876 27.28843715 27.59874229 C 16.93495600 26.80664577 26.34183747 H 16.29053342 27.00749913 25.48727902 C 18.11612969 26.08751408 26.19929089 H 18.41994680 25.71051752 25.22327741 C 18.93569154 25.82132600 27.30865714 C 18.55398859 26.32673263 28.56577182 H 19.19818271 26.17479337 29.43157918 C 17.37575372 27.05100723 28.71340702 H 17.08905500 27.44495551 29.68773350 C 20.62471980 24.31726587 27.99763139 H 20.10223734 24.13757283 28.95180381 N 20.11594778 25.09986245 27.09238685 O 15.34638982 27.93712210 27.69984569 C 13.79949282 34.37631099 31.85742392 C 14.53286845 35.49637642 31.36651366 C 14.35646929 36.77675858 31.95692510 C 13.45048513 36.86329743 33.01360334 H 13.29556567 37.83343286 33.48440260 C 12.71243133 35.77572949 33.52382226 C 12.90237115 34.53997572 32.93220979 H 12.35396494 33.66550223 33.29057435 C 13.96272913 33.07224511 31.27132519 H 13.36970664 32.25369597 31.71160824 C 15.12932421 38.00695629 31.45216732 C 14.77042270 39.27717727 32.24351531 H 13.70588446 39.53628165 32.15534589 H 15.01828317 39.18744592 33.31060783 H 15.34714875 40.12198476 31.84342148 C 14.78318483 38.27124667 29.96783313 H 13.70605916 38.45451664 29.84997209 H 15.31862719 39.16350806 29.61244418 H 15.06046462 37.42737780 29.32824225 C 16.65013125 37.77393862 31.61308685 H 17.20216290 38.66195388 31.27274571 H 16.90427134 37.60216706 32.66836088 H 16.99393665 36.91262179 31.03175373 C 11.75658446 35.97433253 34.67082359 H 10.96544429 36.69481996 34.41598804 C 14.89548538 31.60254313 29.66784131 C 16.12422547 31.27904946 29.06853274 H 16.93324327 32.00764660 29.11434779 C 16.31791733 30.05755361 28.43405263 H 17.27676990 29.82194939 27.97525165 C 14.02406956 29.45410658 28.93761015 C 13.84014903 30.67591555 29.57403748 H 12.85778732 30.92457152 29.97481476 N 14.78074147 32.85406432 30.28431948 O 15.39033925 35.32982026 30.34685128 H 15.35120520 34.33444726 30.09893801 H 11.27031315 35.03207118 34.95236683 H 12.27125688 36.36346444 35.56160045 C 21.87240385 23.62812154 27.80254894 C 22.61793481 23.79116733 26.59796280 C 23.85101726 23.10626886 26.42598347 C 24.26691420 22.28696669 27.47493271 H 25.20848126 21.74930935 27.36927358 C 23.55123221 22.10001225 28.67542800 C 22.35574726 22.78017930 28.81973277 H 21.76387480 22.67071993 29.73158768 C 24.68539233 23.26343585 25.14359033 C 25.09377407 24.74444103 24.96199776 H 25.68952423 25.08798902 25.81915079 H 25.70908610 24.85389084 24.05731258 H 24.22178453 25.39884168 24.86471651 C 23.86789814 22.78064335 23.92229349 H 22.95278712 23.36578370 23.78736341 H 24.47276982 22.87155872 23.00853507 H 23.58840684 21.72421701 24.03853174 C 25.97850893 22.43045051 25.19260411 H 25.77765520 21.35377966 25.28536680 H 26.53512792 22.58003162 24.25764877 H 26.63799248 22.73272499 26.01834777 C 24.08745600 21.18871959 29.74806578 O 22.14516750 24.59313318 25.63051984 H 21.25190940 24.96193885 25.97364277 H 23.41469350 21.15276158 30.61385527 H 24.21043713 20.16022594 29.37812467 H 25.07297789 21.52236737 30.10471868 NAME = C19H18N2O5S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H18N2O5S/c1-26-19(24)16(11-13-7-3-2-4-8-13)20-27(25)12-21-17(22)14-9-5-6-10-15(14)18(21)23/h2-10,16,20H,11-12H2,1H3/t16-,27+/m0/s1 # SMILES : COC(=O)[C@H](Cc1ccccc1)N[S@](=O)CN1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: KOCHIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.17925121 10.08877098 18.40908709 H 4.21324530 9.36878291 17.89316442 H 6.68993410 9.39219898 17.74141981 H 8.77009407 10.53004618 18.15397450 H 7.64694081 6.53966715 19.33628191 H 9.24276947 6.14544092 18.59498971 N 10.57247414 10.33533592 20.09943634 S 11.65751479 9.80154837 21.30037070 O 11.18258264 8.59465287 22.03272204 O 7.76221138 8.41099587 21.16427575 O 9.14352753 8.00493013 19.40415569 C 4.13068281 10.96133905 19.34864052 C 6.93494164 10.98678657 19.17226708 C 6.26656599 11.87387476 20.02729547 C 8.44120644 10.98296919 19.10156859 C 9.11518771 10.22292574 20.27062721 C 8.59178240 8.78641209 20.36858655 C 8.73594145 6.62206582 19.43852446 H 3.04298891 10.95216263 19.41766100 H 8.83011934 12.00953643 19.13124160 H 8.83436166 10.71425770 21.20881206 H 9.04636792 6.16310155 20.38503140 H 10.87848435 9.92237698 19.21637116 N 11.54029274 12.49714734 22.02133496 O 9.32125045 13.12758723 21.66284415 C 4.87525728 11.86126594 20.11435078 C 11.32137379 11.18477678 22.53604813 C 10.51419530 13.35939551 21.58320362 C 11.20530752 14.56802360 21.05875853 C 10.67774254 15.72577988 20.50515955 C 11.58168746 16.71496315 20.09684246 C 12.58406838 14.39282932 21.20989343 C 12.82460054 13.06150792 21.83184050 H 6.84547869 12.57502881 20.63054787 H 4.36915953 12.55700260 20.78388910 H 12.02171402 10.96299889 23.34915211 H 10.28648750 11.07460271 22.87949153 H 9.60158384 15.85391345 20.39513248 H 11.20616326 17.63735736 19.65471500 O 13.86933307 12.52345854 22.14047053 C 12.96265609 16.53949448 20.24807511 C 13.48619694 15.36888144 20.81226957 H 13.63960327 17.32829907 19.92118263 H 14.55855873 15.22349815 20.93642618 NAME = C18H13F3O2S2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H13F3O2S2/c1-23-13-7-6-11(10-12-4-2-8-24-12)15(14-5-3-9-25-14)16(13)17(22)18(19,20)21/h2-10,15H,1H3/b11-10+/t15-/m0/s1 # SMILES : COC1=C([C@@H](/C(=C/c2cccs2)/C=C1)c1cccs1)C(=O)C(F)(F)F # Smarts: Unknown # Reference code: QAGCIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.99791590 20.45203881 30.24321532 H 19.57833347 22.10940868 29.72227503 H 19.09016923 20.69324612 28.71919761 S 18.87271642 23.91703446 22.89854551 C 18.60572298 24.46848474 21.29591992 H 17.62443239 24.83198642 21.00853302 C 20.33275634 23.00914871 25.69153988 C 20.28026455 22.55211310 26.97723430 H 19.50041281 23.60740369 25.32088927 H 19.43395223 22.82387276 27.60329806 C 21.28236532 21.65633213 27.49959289 C 22.40371550 21.34133754 26.75046414 C 23.36741495 20.27762863 26.97200024 C 23.19022611 19.19613399 28.09834513 O 24.34887746 20.12046030 26.24479966 O 21.14427235 21.12271904 28.72956896 F 23.40046562 19.70784896 29.33797370 F 21.95616162 18.61758064 28.07860940 F 24.08389674 18.20600625 27.92265953 H 23.24912665 21.56352466 24.81934152 C 21.49688831 22.98762684 23.49343320 C 20.54509403 23.53783727 22.57452553 C 20.83301296 23.83597858 21.24300955 C 19.74154335 24.36636126 20.52463293 H 22.44321852 22.73944943 23.00280253 H 21.82194878 23.67189274 20.81903831 H 19.78156784 24.65915028 19.47813544 S 23.12674570 24.87004823 26.45928418 C 21.44826816 22.73485323 24.83997354 C 22.69990442 22.20373033 25.52196571 C 23.66294144 23.32298520 25.88582172 C 25.04007704 23.27439425 25.86065799 C 25.65285076 24.47752028 26.30182141 C 24.73700012 25.43546081 26.66120661 H 25.58094490 22.38203449 25.55364327 H 26.72893519 24.63098633 26.34818844 H 24.91510466 26.44343544 27.02099818 NAME = C6HCl2N3O3:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6HCl2N3O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H # SMILES : O=N(=O)c1c(Cl)cc(c2c1non2)Cl # Smarts: Unknown # Reference code: LUHLOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.20259215 24.39809162 29.55890019 Cl 31.21899310 27.52059406 25.15795571 C 28.89479985 27.03554719 26.45601354 C 30.26256874 26.92207391 26.45182196 H 28.38404382 27.51947770 25.62671899 O 32.14022435 25.40327473 29.03697053 C 28.66939572 25.91744197 28.62766533 N 27.86841365 25.40776378 29.76127588 C 28.10057022 26.53087623 27.53502795 N 30.88031693 25.24603772 29.56161397 C 30.87799606 26.28594605 27.56756876 O 27.95248316 26.03883605 30.80938916 C 30.08065356 25.79380686 28.65538875 N 32.15350785 26.03376654 27.82389761 NAME = C7H10N2OS2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C7H10N2OS2/c1-5(6(2)10)8-9-7-11-3-4-12-7/h3-4H2,1-2H3/b8-5+ # SMILES : C/C(=N\[N][C]1SCCS1)/C(=O)C # Smarts: Unknown # Reference code: PILJUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 7.21173225 28.18060073 22.51939124 N 11.82864954 27.91770146 22.51083426 N 10.62371586 27.99807033 21.85518969 C 12.80294349 27.74589839 21.67071893 C 9.56930551 28.05052695 22.61392778 C 9.56589974 28.00855853 24.10760582 H 10.39225899 28.60618075 24.50913795 H 8.60088068 28.35697454 24.48812576 H 9.71902080 26.97702830 24.45899974 C 8.25950480 28.14602138 21.88370501 C 8.27719773 28.19246891 20.37236115 H 7.24653484 28.25156890 20.00993135 H 8.77504096 27.30456163 19.96134874 H 8.85344303 29.05764749 20.01849950 S 14.43520431 27.58507596 22.27118858 C 14.33095997 27.17662806 19.59376868 H 14.58359043 27.52523653 18.58396403 H 14.41099863 26.08175934 19.62211973 C 15.22054322 27.82504960 20.64187000 H 16.21174748 27.35595846 20.68594921 H 15.33985616 28.90164933 20.46204855 NAME = C3H5N3O3:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C3H5N3O3/c7-3-4-1-2-5(3)6(8)9/h1-2H2,(H,4,7) # SMILES : O=C1NCCN1N(=O)=O # Smarts: Unknown # Reference code: LUHPAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.60613074 28.11623921 26.96835519 N 19.22243072 26.58804240 24.48450059 O 18.14050579 27.13731507 24.39980234 O 19.65736654 25.66310708 23.79652494 N 20.77698425 27.50650049 27.53842159 H 20.79615136 28.07182021 28.37879092 C 19.68606121 27.64585319 26.70698017 C 21.40499227 26.37944327 25.61083009 H 22.03089044 26.48125892 24.71892431 H 21.23322654 25.30947349 25.80182739 C 21.98582347 27.09816763 26.83920227 H 22.59979058 27.96309441 26.53766752 H 22.60025507 26.42483551 27.44841887 NAME = C10H8F2O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H8F2O2/c1-14-7(13)8-2-3-5(8)10(12)6(8)4(2)9(3,10)11/h2-6H,1H3/t2-,3-,4+,5-,6+,8-,9-,10+ # SMILES : COC(=O)[C@]12[C@H]3[C@H]4[C@@H]2[C@]2([C@@H]1[C@@H]3[C@@]42F)F # Smarts: Unknown # Reference code: PILKIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.96619621 25.11857087 17.88632164 F 15.28392749 27.56608230 14.86641810 F 18.21457620 26.99605718 15.93740030 O 18.03965931 27.25217684 20.40466184 C 16.70883749 27.04988397 20.20941816 C 16.34773003 27.24023217 18.78218230 C 16.93081260 28.29846016 17.77423410 C 15.47301164 28.57500785 17.24961669 C 15.64495034 27.45070228 16.17558686 C 15.07886543 26.38056703 17.16701290 C 14.90039266 27.50455009 18.24762421 C 17.10407575 27.17172455 16.70738409 C 16.53347225 26.10234710 17.69055212 H 17.67669880 29.05614278 18.02329096 H 15.05372949 29.56681304 17.06553504 H 14.02624126 27.63164643 18.88898534 O 15.93300994 26.72436483 21.08763179 C 18.50276404 27.02172350 21.75148074 H 17.99965257 27.69829726 22.45318524 H 18.30829253 25.98546798 22.05456890 H 19.57744890 27.22089636 21.72776535 NAME = C19H16O4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H16O4/c20-17-5-1-13(2-6-17)9-15-11-23-12-16(19(15)22)10-14-3-7-18(21)8-4-14/h1-10,20-21H,11-12H2/b15-9+,16-10+ # SMILES : O=C1/C(=C/c2ccc(cc2)O)/COC/C/1=C\c1ccc(cc1)O # Smarts: Unknown # Reference code: QAKCIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 70.87680549 61.63984467 55.57538178 H 70.17318793 61.06187091 66.98223881 H 70.55746430 61.45815749 69.40469871 C 71.62670100 61.79944589 62.50699475 C 72.15116049 62.33002217 63.80214552 C 73.11118405 63.49027813 63.74221149 H 72.96687129 64.16110874 64.60013571 H 74.16762969 63.14296180 63.76173176 C 73.15796168 63.54030086 61.40278937 H 74.21630313 63.19852506 61.40762339 H 73.04162555 64.24645278 60.56944381 C 72.20835333 62.37880337 61.25764355 C 71.68841144 61.74769849 64.93852306 H 70.92595720 60.98221762 64.76261575 C 72.00740964 61.99802080 66.33127746 H 73.96569454 62.91193928 66.09384860 C 71.80361919 61.83281058 60.08176548 H 71.04076435 61.05633167 60.19782449 C 72.18195686 62.12971017 58.71341357 C 71.31144470 61.70817344 57.68462956 C 71.57573428 61.96872120 56.34748311 C 72.74770276 62.64790358 55.99011059 C 73.64865335 63.04736627 56.98440509 H 74.57045175 63.54775299 56.69099065 C 73.36709179 62.79194989 58.31921458 H 74.10601892 63.08005424 59.06349902 O 70.77763597 60.90378429 62.47089036 O 72.90005570 64.28854481 62.58440112 O 73.07185149 62.93183239 54.69367774 H 72.37043083 62.59584159 54.11256461 C 71.08175752 61.56819235 67.30998878 C 71.28573109 61.78422839 68.66351916 C 72.45422587 62.42661050 69.09179020 C 73.40817440 62.83205310 68.15025719 H 74.33499398 63.30457512 68.48296141 C 73.18604200 62.62147660 66.79436198 O 72.61546295 62.61428235 70.43540727 H 73.46215372 63.06265648 70.59217684 NAME = C8H6ClNO3S:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2 # SMILES : ClCN1C(=O)c2c(S1(=O)=O)cccc2 # Smarts: Unknown # Reference code: PILPEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.75025819 20.99304309 22.20608091 O 8.71348066 19.59802673 21.82900194 C 8.37948127 22.00237843 22.92346480 C 7.90201600 22.91060783 21.98844503 H 8.15044605 22.82238535 20.93222985 C 7.08688293 23.94322151 22.46087594 H 6.69235479 24.67577928 21.75766355 Cl 9.26815224 17.50276777 24.74724528 O 8.62011845 20.88513133 26.31417209 N 9.43113405 20.17599032 24.26694919 C 6.77051335 24.04801176 23.82114983 H 6.13204098 24.86247839 24.16111965 C 7.26170579 23.12364594 24.74427282 H 7.02620028 23.19014936 25.80559128 C 8.07461235 22.09155979 24.28113873 C 8.69435245 21.02333244 25.10781014 C 10.18476823 19.06902943 24.75606869 H 11.07812493 18.91501626 24.14369126 H 10.44368902 19.26890501 25.79997175 NAME = C16H11N3O:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H11N3O/c1-2-5-11-10(4-1)8-19-16-13(17-18-19)9-20-14-7-3-6-12(11)15(14)16/h1-7H,8-9H2 # SMILES : c1ccc2c(c1)Cn1nnc3c1c1c2cccc1OC3 # Smarts: Unknown # Reference code: QANKAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 9.49209438 6.41208609 17.11720916 H 9.79575899 6.63013068 13.06835816 N 10.37753015 7.44102291 17.21958178 O 10.89633651 8.32692209 13.36531907 C 10.92242363 7.71647073 16.01689479 C 10.32647467 6.82466567 15.15318508 C 10.63589007 6.93082419 13.70345264 H 11.52404022 6.33897016 13.41870623 C 11.64805892 9.09054386 14.21774846 C 12.26108966 10.22805291 13.69607648 H 12.15210296 10.45335331 12.63656208 C 12.99389125 11.05464577 14.54897861 H 13.46016991 11.95392993 14.14722864 C 13.15715711 10.74235855 15.89749495 H 13.74958505 11.39977024 16.53147944 C 12.55526096 9.60026664 16.45329920 C 11.74655727 8.81147632 15.60476984 C 10.52472195 8.27400753 18.40248858 H 10.02201446 7.75134305 19.22293298 H 9.98651741 9.21955278 18.22030841 C 11.97499739 8.53864985 18.73776366 C 14.18684383 9.40693767 18.29876546 H 14.90308134 9.85823298 17.61374479 C 12.87077670 9.18622990 17.84752323 C 12.41833681 8.15555831 20.00827986 H 11.71584607 7.65735621 20.67777540 C 13.72033733 8.40047113 20.43683868 H 14.03659230 8.09242564 21.43280162 C 14.60960375 9.03203100 19.56979781 H 15.63933339 9.21896131 19.87361140 NAME = C17H24O3S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H24O3S/c1-12-5-7-14(8-6-12)21(18,19)20-15-11-13-9-10-17(15,4)16(13,2)3/h5-8,13,15H,9-11H2,1-4H3/t13-,15+,17+/m0/s1 # SMILES : Cc1ccc(cc1)S(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)([O])[O] # Smarts: Unknown # Reference code: KOTFII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 3.00759084 3.43007635 12.59661004 H 1.44522963 7.68254899 17.73708931 H 1.03080465 6.23060468 20.14153624 C 4.36436903 3.32406269 14.27565774 C 4.31057695 2.82489116 15.58287842 C 3.57833085 2.68284793 13.16482452 H 3.68253673 1.96034419 15.80193124 H 4.24695939 2.17875559 12.45156606 S 6.73088987 5.32663654 17.64449958 C 4.25102081 7.62633075 19.52591216 C 4.51518702 6.46456113 18.53948493 C 3.34496686 6.53983536 17.52569075 C 2.48813798 7.69590559 18.08088641 C 3.24172086 9.00477936 17.76722748 C 4.45859426 8.94414448 18.73418556 C 2.67823061 7.54868191 19.62237789 C 2.12885785 6.23209259 20.19456337 C 2.05354020 8.68754677 20.43968231 C 5.05684967 7.52750285 20.80938997 O 5.82304243 6.63876257 17.90510364 O 6.69510441 4.47290366 18.81310454 O 7.96999791 5.86315175 17.14111014 C 5.85201962 4.51404007 16.32855981 C 5.93000218 5.03010472 15.03160356 C 5.18802729 4.43305665 14.01894162 C 5.04762446 3.41129018 16.61145411 H 4.55069006 5.51062940 19.07941392 H 3.71874107 6.75038657 16.51567600 H 2.80029223 5.58891470 17.47459796 H 3.54627894 9.04725317 16.71325615 H 2.61644358 9.88741257 17.95447217 H 4.47859063 9.79905047 19.42267219 H 5.42028826 8.93962185 18.20914877 H 2.47860339 5.33347325 19.67371773 H 2.40190484 6.12472645 21.25363980 H 2.41854294 9.68225669 20.16221451 H 0.96159817 8.68764995 20.31062606 H 6.13356291 7.56194425 20.59372275 H 6.56991422 5.88714781 14.82696723 H 5.24856620 4.83298762 13.00560755 H 5.00940487 3.01873191 17.62615445 H 2.25387940 8.54989241 21.51144135 H 4.82822467 8.35992525 21.48905745 H 4.86148866 6.58646148 21.34254064 NAME = C22H17N:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C22H17N/c23-17-22(20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)16-18-10-4-1-5-11-18/h1-15H,16H2/b22-21+ # SMILES : N#C/C(=C(\c1ccccc1)/Cc1ccccc1)/c1ccccc1 # Smarts: Unknown # Reference code: KUDLAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 53.73344196 45.06523625 47.00680021 C 52.78959005 44.00641652 47.46400664 C 53.37755096 46.29044629 46.51247803 C 51.35573293 46.96898848 45.11107081 C 50.85810643 42.57527200 47.10878753 H 50.04020887 42.24607505 46.46802719 C 54.38313981 47.24736622 45.99690093 C 50.31672789 47.89257600 44.93704467 H 49.96647206 48.47231474 45.79311006 C 51.94318406 46.75086849 46.49386706 H 51.31546976 46.04380079 47.05398217 H 51.88517188 47.70554996 47.04072055 C 55.35962301 46.83897156 45.07299908 H 55.37835460 45.80378758 44.73473239 C 51.72569067 43.56930789 46.65822561 H 51.58442823 43.99479335 45.66544975 C 51.04241754 41.99589238 48.36491541 C 51.79909015 46.24649871 43.99681262 H 52.62042601 45.53707606 44.10363018 C 54.36023784 48.59696213 46.38903486 H 53.61731687 48.94211730 47.10777046 C 52.98003288 43.39978783 48.71613563 C 52.10927964 42.40966727 49.16524396 C 49.72682445 48.08043958 43.68789118 H 48.91979747 48.80441506 43.57404070 C 50.17308324 47.34962055 42.58488753 H 49.71705672 47.49875365 41.60644308 C 55.29869013 49.49945511 45.89521224 C 51.21300747 46.43383187 42.74397078 H 51.57618235 45.86437590 41.88831886 H 53.81825172 43.71131130 49.33957191 H 52.26762338 41.95622146 50.14355109 C 55.11262677 44.73579621 47.19899339 N 56.21182285 44.40645528 47.40962090 C 56.26641722 49.07762670 44.98175577 H 56.99603870 49.78604928 44.59021784 C 56.29016002 47.74451548 44.57016837 H 57.03487709 47.40634037 43.85011507 H 55.27428922 50.53760418 46.22606292 NAME = C19H19NO5PS:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H19NO5PS/c1-27(21,22)20-26(23-17-11-5-2-6-12-17,24-18-13-7-3-8-14-18)25-19-15-9-4-10-16-19/h2-16,26H,1H3 # SMILES : CS(=O)(=O)[N]P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: KUJYUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.86165887 40.32941518 33.80431647 C 35.77382134 39.00456369 33.37642927 C 36.83238885 38.11890275 33.59219398 C 37.98803025 38.55736109 34.24087804 C 38.09226732 39.88015172 34.67529558 H 35.05052002 41.04306428 33.66336930 H 34.86946598 38.66417622 32.87283329 H 36.75633903 37.08575400 33.25507973 H 38.81548079 37.86930516 34.41203560 C 34.74357644 41.55000460 40.36840952 C 35.55641948 41.41697856 39.24164870 H 35.14834940 41.31591963 41.35267042 H 36.59051307 41.08528304 39.31791207 P 36.67577984 42.71427566 36.21845501 N 36.09091959 44.15666796 36.11231698 S 34.85488146 44.54313186 35.11116971 O 34.05676309 45.56558311 35.75580195 O 34.17578047 43.34598252 34.61181121 O 35.82132625 41.53080077 36.84850000 O 37.95533487 42.73580728 37.18059534 O 37.13664190 42.09383676 34.82254544 C 35.70342948 45.29554136 33.72432457 C 38.92654722 43.75280910 37.09853720 C 40.03682210 43.55828008 36.28248158 C 41.02893353 44.54000456 36.25267826 C 40.90260178 45.69138623 37.03138986 H 34.93133204 45.63243196 33.02385090 H 36.34954274 44.54507269 33.25722718 H 36.28797917 46.14383723 34.09332364 H 33.33028666 42.38102844 36.83860060 H 40.11574298 42.65372393 35.68164008 H 41.90338742 44.40016141 35.61779227 H 41.67969600 46.45444947 37.00598618 H 38.98331235 40.24148227 35.18656449 C 35.01810181 41.72078916 37.99542423 C 33.70448653 42.14698049 37.83396664 C 32.90763814 42.27748729 38.97209335 C 33.42197853 41.98038100 40.23568234 C 39.77910250 45.86459129 37.84293867 C 38.77913128 44.89292764 37.88206425 H 31.87868427 42.61900044 38.86504538 H 32.79253021 42.08517789 41.11873495 H 39.67491774 46.76406537 38.44891706 H 37.88668152 45.01347329 38.49294357 NAME = C7H3ClF3NO3:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H3ClF3NO3/c8-5-4(15-7(9,10)11)3(6(13)14)1-2-12-5/h1-2H,(H,13,14) # SMILES : Clc1nccc(c1OC(F)(F)F)C(=O)O # Smarts: Unknown # Reference code: MAFTAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 119, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.18697610 33.54840868 18.47946326 C 19.18407755 34.94988928 18.32600469 C 21.17876527 32.32773315 18.09349480 Cl 20.15510189 35.67399204 17.08413591 F 21.99871563 33.33957314 18.45234489 F 21.74460964 31.63625644 17.10134879 O 18.19277794 30.78152260 18.54654145 O 19.96392618 32.76706588 17.63352777 C 17.67742900 35.22518144 20.01980025 H 17.10299149 35.93068556 20.62208651 C 17.58225469 33.85736406 20.23786130 H 16.93332728 33.44605920 21.00867946 C 18.33257998 32.98742220 19.43688241 C 18.14863687 31.51662991 19.68146082 F 21.06349695 31.51830008 19.17773588 N 18.45467362 35.76188585 19.06906340 O 17.92722238 31.05190811 20.77910342 NAME = C21H24O2S2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H24O2S2/c22-20(18-12-6-4-7-13-18)24-16-10-2-1-3-11-17-25-21(23)19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2 # SMILES : O=C(c1ccccc1)SCCCCCCCSC(=O)c1ccccc1 # Smarts: Unknown # Reference code: KUNWUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 65.06958898 68.50845927 75.69627505 H 66.16019871 68.48774725 74.31385351 S 62.30282408 71.75685902 72.26569453 O 64.42858787 71.64448915 70.67285873 C 62.35438898 71.52376500 69.49696617 C 60.97999895 71.25148645 69.55173587 C 60.23430935 71.17027564 68.37774005 C 60.85336450 71.36177369 67.14037638 C 62.22332417 71.63051422 67.07935031 C 62.97183985 71.70773704 68.25022410 C 63.20945838 71.62397705 70.71589831 C 63.70468945 71.77389570 73.42230476 C 64.19398130 70.38326216 73.82443435 H 60.49504093 71.08688648 70.51387265 H 59.16781369 70.95231134 68.42776202 H 60.26820447 71.29832558 66.22289663 H 64.50343479 72.34824698 72.93335654 H 63.34769143 72.34359821 74.29141599 H 64.48468568 69.83131711 72.91818445 H 62.70796677 71.77969449 66.11459296 H 64.04114038 71.91290485 68.22495723 C 65.38203662 70.44758236 74.78984672 C 65.88911484 69.06645861 75.21289768 H 63.36642954 69.82090275 74.28464428 H 66.82217739 69.70681026 77.05700882 H 66.20386785 71.00980994 74.31563797 H 65.09787100 71.02270916 75.68769709 H 69.95893885 61.55725696 79.89621813 H 68.90476110 61.28856225 82.13377176 S 69.40869310 66.20375312 78.07757380 O 67.51525748 66.77524394 79.85415386 C 68.50908315 64.62966715 80.18370401 C 69.24811499 63.57289896 79.63307306 C 69.38814516 62.37641371 80.33280347 C 68.79358151 62.22538307 81.58768287 C 68.05340038 63.27394576 82.14023227 C 67.90808618 64.46896262 81.44164457 C 68.32100774 65.93588469 79.48695311 C 68.78447212 67.82072285 77.53082138 C 67.58179508 67.73660805 76.59195840 H 69.70200518 63.68047436 78.64798692 H 67.58837162 63.15747941 83.11904218 H 67.33294174 65.29753820 81.85249871 H 69.64271621 68.30548208 77.04519315 H 68.53674654 68.38232081 78.44196650 H 67.84861625 67.14084412 75.70496218 C 67.08982439 69.12223212 76.16088975 H 67.91370048 69.67146425 75.67381378 NAME = C16H10N2OS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H10N2OS/c19-15-14(10-11-6-2-1-3-7-11)20-16-17-12-8-4-5-9-13(12)18(15)16/h1-10H/b14-10- # SMILES : O=c1/c(=C/c2ccccc2)/sc2n1c1ccccc1n2 # Smarts: Unknown # Reference code: QECZAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.55546739 59.76103490 53.11968204 H 45.82458103 59.15740339 53.65535657 C 46.28102930 60.12776962 51.80626206 H 45.34861472 59.80673438 51.34263127 C 47.19110860 60.90231446 51.08190258 H 46.97005041 61.18603380 50.05328734 C 48.38449702 61.31044562 51.68302335 C 48.66125178 60.94560095 52.99520526 S 45.93335214 58.28952613 55.98648772 N 47.31643592 58.16783660 58.20133259 N 45.36815664 57.02167530 58.41463624 C 48.15997380 58.94298542 57.40162450 C 47.49839463 59.10966941 56.06624186 C 46.12031369 57.74024100 57.63394163 C 46.10329219 56.95006014 59.60925345 C 45.78338318 56.30370046 60.80296248 H 44.84797888 55.75509891 60.90067544 C 46.69962846 56.38801155 61.85344362 H 46.47432049 55.89207639 62.79719038 C 47.90567340 57.09583671 61.72641935 H 48.59219079 57.13630230 62.57121739 C 48.24772067 57.75132242 60.53988434 C 47.32858436 57.66009405 59.50264080 C 48.12685026 59.83017957 55.10375017 H 49.09976229 61.91470195 51.12560456 H 49.59291973 61.26430297 53.46418121 O 49.23705526 59.39202584 57.74993292 H 49.17854116 58.30275794 60.42867872 H 49.09204451 60.22205887 55.43981857 NAME = C20H16BrN3O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H16BrN3O/c21-17-11-18-19(22-12-17)24(14-16-9-5-2-6-10-16)20(25)23(18)13-15-7-3-1-4-8-15/h1-12H,13-14H2 # SMILES : Brc1cnc2c(c1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1 # Smarts: Unknown # Reference code: KUSPEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.31065518 48.79545324 42.93343666 C 35.03528676 47.95467640 40.78425684 H 35.50230650 48.12198084 39.81362966 C 34.56732802 46.68458439 41.12636686 H 34.66647400 45.85778076 40.42290067 C 33.97194716 46.46978403 42.36982708 H 33.59309094 45.48216055 42.63530851 Br 26.95807876 44.36408246 43.09664450 O 31.76784176 49.83588024 45.22012217 N 30.88830442 45.42323703 43.86538213 N 31.73455932 47.57276933 44.58019736 N 29.80008854 48.69374556 44.62220375 C 29.75044677 44.77050206 43.54604128 H 29.84801112 43.72091359 43.27033134 C 28.49851390 45.38485501 43.56167698 C 28.34224089 46.73416883 43.91478466 H 27.36443354 47.20815534 43.94284666 C 29.51318585 47.40033722 44.23637935 C 30.73964463 46.69297529 44.19653582 C 31.18183536 48.82850354 44.85087244 C 33.16890222 47.29910560 44.61992859 H 33.28962338 46.25927064 44.94788671 C 28.85734946 49.78082628 44.83404411 H 28.27456903 49.93552270 43.91391925 H 29.47675010 50.67451806 44.99458053 C 27.93175044 49.54231252 46.00774554 C 26.54549981 49.53376547 45.83016142 H 26.12925709 49.70331870 44.83506451 C 25.69086390 49.31013809 46.91181297 H 24.61180812 49.30360923 46.75869725 C 26.22007311 49.08807545 48.18273291 H 25.55626706 48.90904027 49.02823884 C 27.60528677 49.09463609 48.36805813 H 28.02355233 48.92504891 49.36016748 C 28.45598365 49.32140594 47.28806992 H 29.53681858 49.33051567 47.43714925 H 34.19945571 49.61951918 43.63928661 C 34.90505619 49.00975078 41.68970484 H 35.26996471 50.00296316 41.42767555 H 33.59143023 47.96342147 45.38382265 NAME = C18BF13:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18BF13/c20-6-1-2-4(9(23)15(29)13(27)7(2)21)19(3(1)8(22)14(28)12(6)26)5-10(24)16(30)18(32)17(31)11(5)25 # SMILES : Fc1c(F)c(F)c(c(c1B1c2c(F)c(F)c(c(c2c2c1c(F)c(F)c(c2F)F)F)F)F)F # Smarts: Unknown # Reference code: QEFLIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 21.42296854 24.30936600 27.34239845 C 23.64590304 25.05107141 26.99836745 C 22.27610501 25.32426171 27.19185564 F 23.73865133 30.05567113 24.93966594 F 23.74134211 32.76375680 24.94468171 F 20.50339604 26.86782458 27.43357403 F 22.23028113 28.93301583 27.16048814 C 24.49491295 30.69751028 25.85106727 C 24.48853405 32.08989550 25.82905594 C 24.06500528 27.44068377 26.87614719 C 24.54512562 26.09378924 26.83865766 C 21.80505606 26.63112603 27.23957267 C 22.71720671 27.68507168 27.08632000 F 26.56513277 23.75669521 26.49194774 F 29.13778075 24.30936600 26.14552956 C 26.91484626 25.05107141 26.48956056 C 28.28464429 25.32426171 26.29607237 F 26.82209796 30.05567113 28.54826207 F 25.28037465 34.12357845 26.74396400 F 30.05735326 26.86782458 26.05435398 F 28.33046817 28.93301583 26.32743988 C 25.28037465 29.95876343 26.74396400 C 26.06583635 30.69751028 27.63686074 C 26.07221524 32.08989550 27.65887207 C 25.28037465 32.78789652 26.74396400 C 26.49574402 27.44068377 26.61178082 C 26.01562368 26.09378924 26.64927035 C 28.75569324 26.63112603 26.24835534 C 27.84354259 27.68507168 26.40160801 B 25.28037465 28.40086190 26.74396401 F 26.81940719 32.76375680 28.54324630 NAME = C18H20O3S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H20O3S/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)22(17,20)21/h4-11,19H,12H2,1-3H3/t18-/m0/s1 # SMILES : Oc1ccc(cc1)[C@]1(C)CC(C)(C)S(=O)(=O)c2c1cccc2 # Smarts: Unknown # Reference code: KUTDUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 36.36049861 46.18996433 39.86451066 O 35.89929308 47.47281215 39.34154721 O 35.54212197 45.00520306 39.63543679 C 36.71281478 46.38074777 41.65228760 C 37.86852145 47.39660042 41.71602874 C 36.99345649 45.00367959 42.26129640 C 35.45552475 46.99907706 42.27931860 C 37.99151697 45.89592194 39.17506141 C 37.98147295 45.25465348 37.92996862 C 39.16823304 45.06844261 37.23358846 H 37.99773426 47.67817181 42.77170571 H 37.52721208 48.30496694 41.19804356 H 37.74558944 44.43385855 41.70653701 H 36.07263883 44.40974379 42.28659650 H 37.36540285 45.12609665 43.28783987 H 34.58065874 46.35344498 42.13130487 H 35.23554577 47.98593850 41.85610734 H 35.61910826 47.10792718 43.36059997 H 37.03239827 44.90541221 37.52484579 H 41.30431793 42.95947697 42.55686085 H 42.14774029 42.87733556 44.70236394 O 41.96171481 43.76416171 45.04981011 C 39.26429177 47.01030039 41.15018798 C 40.03601216 48.34973288 40.99631468 C 40.36472561 45.52208615 37.79340782 C 40.36336280 46.14137276 39.03841876 C 39.18012368 46.34761857 39.77078415 C 40.01444612 46.10420213 42.15282194 C 40.38726249 44.78578041 41.86952010 C 41.03373165 43.98637635 42.81243939 C 41.32928997 44.49482720 44.07854819 C 40.97003686 45.81055101 44.38633536 C 40.32486728 46.59121496 43.43366795 H 41.09277516 48.18605300 40.75679860 H 39.99558957 48.93023332 41.92704894 H 39.58535697 48.95595733 40.20002725 H 41.30619800 45.38512104 37.26169061 H 41.31254008 46.46085105 39.46706313 H 40.16540189 44.35361577 40.89534852 H 41.20281926 46.20850267 45.37318738 H 40.05819565 47.61146127 43.71086871 NAME = C20H20O6(3):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H20O6/c1-23-16-10-13-12(6-8-15(16)22)18-11(5-7-14(13)21)9-17(24-2)19(25-3)20(18)26-4/h6,8-10H,5,7H2,1-4H3 # SMILES : COc1c(OC)cc2c(c1OC)c1ccc(=O)c(cc1C(=O)CC2)OC # Smarts: Unknown # Reference code: KUWZAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.98899338 40.26989617 39.09849083 O 19.78595708 40.07031107 38.34855783 H 22.15057580 39.40406876 38.45237074 H 24.00695402 40.18754377 39.55793814 C 24.63480880 39.19703937 43.20288436 C 27.82560289 40.17513441 44.05431751 O 24.64975824 39.84252611 41.92213917 O 27.32467931 40.06155391 42.71210406 H 23.70991681 38.60953506 43.22492044 H 25.49993332 38.53545445 43.33118343 H 24.60862003 39.93961418 44.01399619 H 28.17635681 39.17380555 44.32658418 H 27.02364115 40.48176203 44.74401094 C 24.57976238 44.46735257 40.39100330 C 20.85983152 42.63969939 40.72234969 C 20.11679082 41.79293656 39.92843117 C 20.59131068 40.67166485 39.06929753 C 23.09083993 40.74632089 39.75355598 C 23.27677758 41.87102078 40.61698562 C 18.08998370 42.91071326 40.56983747 O 18.77911717 41.91151659 39.82071904 H 24.06572337 44.18719720 39.45902876 H 25.26921279 45.28563471 40.14409050 H 29.40029075 43.85909548 41.02039746 H 18.41021844 43.92324102 40.27888004 C 25.34014354 41.01327210 41.77553002 C 26.67306508 41.15679166 42.20066492 C 27.33930516 42.38133982 41.97275658 C 26.65909757 43.44183417 41.37221808 C 25.33688400 43.29317641 40.94761949 C 23.55574484 44.95391346 41.42281101 C 22.55955648 43.90806999 41.90426567 C 22.25211526 42.72853807 41.00129132 C 24.66534850 42.07285392 41.12071554 C 29.37924218 43.61991313 42.09499172 O 28.65201533 42.42126102 42.34734956 O 21.93387862 44.07343076 42.93967415 H 27.15710804 44.39591537 41.21205578 H 22.93980378 45.76766811 41.00018648 H 24.04811481 45.36821411 42.31398486 H 20.28803802 43.39568978 41.26048046 H 28.65627184 40.88908331 44.11677998 H 28.96101905 44.47290151 42.65234804 H 30.39848782 43.42531316 42.44276516 H 18.23629186 42.77614653 41.65225793 NAME = C18H18O6:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)15-16-13(23-3)8-12(22-2)9-14(16)24-18(20)17(15)19/h4-9,15,17,19H,1-3H3/t15-,17-/m0/s1 # SMILES : COc1ccc(cc1)[C@@H]1[C@H](O)C(=O)Oc2c1c(OC)cc(c2)OC # Smarts: Unknown # Reference code: KUXCIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.38987365 28.73048212 43.92788786 C 31.81758819 29.31510411 42.59514614 C 33.26830726 29.86378112 42.71020421 C 35.44830906 28.51771280 42.78664128 C 36.18676873 27.42158599 43.22750235 C 35.58722862 26.47504962 44.07353508 C 34.26036187 26.62066106 44.47967854 C 33.55726845 27.73385320 44.01470697 C 34.10179338 28.69715458 43.17235544 C 33.37344635 31.10309581 43.58392741 C 33.74906492 31.04273623 44.92685044 C 33.80411355 32.18870951 45.72511607 C 33.05485811 32.36101209 43.04661255 C 35.84397841 24.44747192 45.30858227 O 32.26054109 27.86376251 44.52367265 O 30.33538124 28.99037964 44.46136795 O 30.87907041 30.26245887 42.15690607 O 35.94284168 29.48906769 41.96877439 O 36.39499805 25.44078982 44.44769851 H 31.86114463 28.47145105 41.87681273 H 33.57721690 30.13962992 41.69257303 H 33.75905544 25.92209839 45.14266175 H 34.01937570 30.08500782 45.37239761 H 34.10328809 32.09576756 46.76679315 H 32.75526949 32.43492577 42.00128559 H 34.98616568 23.93935523 44.84068678 H 35.53276462 24.87775412 46.27344829 C 33.47882063 33.43200214 45.17225160 C 33.10574566 33.51002498 43.82233250 C 33.86198741 34.58510534 47.22864507 O 33.49930430 34.61836979 45.85297166 H 32.85984017 34.48491602 43.40285888 H 33.80564771 35.62124006 47.57691853 H 34.88880784 34.21026962 47.36880002 H 33.16568518 33.96571461 47.81652451 C 37.30277765 29.39023127 41.55631434 H 37.48446044 30.26639006 40.92661716 H 37.48133392 28.47501498 40.97037707 H 37.22239835 27.26550448 42.93860019 H 37.98599924 29.41261595 42.41939906 H 36.64647539 23.72297359 45.47707026 NAME = C15H10O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H # SMILES : O=C1C(c2ccccc2)C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: PINDON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.33224501 35.81360080 42.65581608 C 30.19475650 35.23527656 43.60473154 C 31.33495419 35.90677206 44.04225078 C 31.59713189 37.16772706 43.50371641 H 28.44829157 35.26220283 42.33516771 H 29.96267584 34.24679499 44.00130041 H 32.00917188 35.47157917 44.77947638 C 35.24225726 38.78654959 40.25435370 H 35.58721550 37.98328975 39.60333967 H 33.70844715 37.57574142 41.15224950 C 32.72994923 38.08681608 43.80167221 C 33.72556861 39.57888113 41.97645134 C 34.35078723 40.82884135 41.92669125 C 35.41205775 41.05780476 41.05028937 C 34.18214006 38.55870521 41.12922735 C 32.56326890 39.33736198 42.91085102 C 31.23175109 39.09149415 42.16298281 C 30.73781557 37.74383002 42.55841707 H 34.00224475 41.62929007 42.57999215 H 35.88905816 42.03752572 41.02442157 H 32.43636754 40.21531274 43.56341864 H 28.92930004 37.53650129 41.39202072 O 33.61976616 37.89254393 44.60683597 O 30.68456323 39.86382147 41.40082889 C 35.86119075 40.03761816 40.21159418 H 36.69066098 40.21511082 39.52748549 NAME = C10H13N5O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1c(N)ncn2 # Smarts: Unknown # Reference code: QENGIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.67090298 34.69031125 36.31142497 H 29.23894212 34.25268865 37.21481141 N 29.57076464 33.96603645 35.19803147 C 30.10443224 34.57818837 34.12805928 C 30.74126421 34.99491905 32.14001343 H 30.94062847 34.94373554 31.07223416 N 30.14724730 34.06410830 32.84415191 O 31.71922352 40.01731702 30.66804271 H 30.78466129 39.99323492 30.39174948 C 30.70366795 35.85934485 34.17189055 C 30.80197350 36.50489274 35.42119447 N 31.36967487 37.73266727 35.63218304 H 31.48164977 37.95670429 36.61607612 H 32.12855074 38.05117688 35.03195757 N 31.11123163 36.11519170 32.86005148 O 32.84973233 37.70348621 32.83667271 O 29.63953991 38.61213325 31.48233223 H 28.85213252 38.26039031 31.92231888 O 33.30418216 39.90045132 34.70318578 H 32.70969609 40.66500305 34.66301987 C 31.61276094 37.31141895 32.24837181 H 31.73278434 37.08242979 31.17338360 C 30.73350322 38.57170360 32.38682424 H 30.40173955 38.66920082 33.43118624 C 31.74079699 39.69091688 32.04922958 H 31.54028868 40.59287026 32.65643423 C 33.11278469 39.05512131 32.38642327 H 33.68871231 39.02120661 31.44389542 C 33.95668876 39.75692205 33.43831261 H 34.85195750 39.15074596 33.63117041 H 34.28759133 40.73007149 33.03960133 NAME = C11H6N2O:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C11H6N2O/c14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h1-6H # SMILES : O=C1c2cccnc2c2c1cccn2 # Smarts: Unknown # Reference code: PINNOP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 34, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.07944254 28.87464380 27.59957177 H 14.87709510 26.46106145 27.60112182 O 17.30508842 24.67346798 27.94366421 H 20.28297202 24.45423702 28.48409616 C 19.10539842 26.26437762 28.37545512 C 20.27586712 25.54254605 28.54914241 C 21.43499388 26.28152035 28.80969830 C 21.35700410 27.67687816 28.88016456 N 20.22666948 28.39189855 28.71353576 C 19.13595683 27.67151639 28.46686544 C 17.75617608 28.18373431 28.24146071 N 17.36372966 29.45472754 28.24576053 C 16.05012891 29.64698841 28.01307411 C 15.55784407 27.29403801 27.77842797 C 16.90657352 27.08064944 28.01629585 C 17.70582574 25.81642337 28.08786451 H 22.39451447 25.78782140 28.95800227 H 22.25754992 28.26112444 29.08310817 H 15.71955357 30.68825172 28.01486731 NAME = C23H22O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C23H22O3/c1-14-15(2)21-19(16(3)20(14)24)22(17-10-6-4-7-11-17)26-23(25-21)18-12-8-5-9-13-18/h4-13,22-24H,1-3H3/t22-,23-/m0/s1 # SMILES : Cc1c2O[C@@H](O[C@H](c2c(c(c1C)O)C)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LAGNEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.35052095 50.07665121 54.84645553 O 32.38980561 52.14378828 54.55265691 O 28.25742906 50.71102952 50.31321031 H 28.56557727 51.47344193 49.79906250 C 32.59020986 50.78207093 54.87291801 H 33.26617502 50.32126566 54.12666233 C 32.00828448 52.29040548 53.16214945 C 30.88811590 51.33279122 52.82179113 C 30.09752472 51.50023263 51.67095858 C 29.05089496 50.59693624 51.43756799 C 28.75818944 49.54607987 52.32184204 C 29.55190802 49.38010538 53.46785726 C 30.61169520 50.27357341 53.69624805 C 33.17808159 50.68772359 56.25286357 H 35.17579008 50.35536980 55.51666390 C 33.24383077 52.20073089 52.27255297 C 34.20107266 53.22166311 52.35172899 C 35.36914026 53.16140169 51.59517734 C 35.59718024 52.07500079 50.74556678 H 36.50990500 52.02728006 50.15160262 C 34.64996817 51.05511763 50.65902004 H 34.82073459 50.20497000 49.99829108 C 33.47853214 51.11893992 51.41745393 H 32.73435481 50.32577423 51.34130181 C 30.34216947 52.61021928 50.67990695 H 30.71191908 52.22400445 49.71550925 H 29.42615030 53.19198143 50.48167723 H 31.09458828 53.32447714 51.02743063 C 27.61299733 48.61221431 52.03508398 H 26.91212655 48.56860615 52.88133966 H 27.05761329 48.92651792 51.14734487 H 27.96727938 47.58387060 51.86520835 C 29.27866281 48.26773136 54.44352163 H 30.06232041 48.20902114 55.20376536 H 28.31781296 48.41647525 54.96019736 C 32.37348359 50.84648659 57.38565917 H 31.30320357 51.00526986 57.26157282 C 32.94202489 50.79314659 58.65749362 H 32.31171846 50.91500220 59.53850218 C 34.31542675 50.58369759 58.80496524 H 34.75736473 50.54078576 59.80054978 C 35.12039135 50.42633224 57.67561551 C 34.55093269 50.47733361 56.40287685 H 31.62763723 53.32262521 53.12563485 H 34.02933114 54.06355886 53.02434685 H 36.10409516 53.96348623 51.66557013 H 36.19188466 50.25992996 57.78582960 NAME = C11H13NO2Si:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H13NO2Si/c1-15(2,3)7-6-9-4-5-10(11(13)14)12-8-9/h4-5,8H,1-3H3,(H,13,14) # SMILES : OC(=O)c1ccc(cn1)C#C[Si](C)(C)C # Smarts: Unknown # Reference code: MAPXIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 17.65256199 16.52321472 26.13920280 C 17.86709220 18.65440760 23.94237395 C 17.78287846 17.80573978 24.82108487 C 18.99089851 16.85403844 27.41702524 H 18.86916605 17.84755089 27.86834174 H 18.94312716 16.10575142 28.22083087 H 19.98994832 16.80503487 26.96431402 C 15.94592038 16.65530040 26.91660397 H 15.15820651 16.48882607 26.17017567 H 15.83052438 15.90246853 27.70928218 H 15.78989437 17.64670641 27.36179183 C 17.89229151 14.83719753 25.34486640 H 18.87751488 14.76269992 24.86603518 H 17.82014610 14.04441114 26.10285909 H 17.12684110 14.64895464 24.58054309 N 17.88454324 20.08428946 20.53325783 O 18.06092259 21.94147537 18.45443043 O 18.43135666 23.58279910 19.97106952 H 18.46048944 24.08071566 19.13211217 C 18.19179141 22.28335573 19.60745524 C 18.11833110 21.37993693 20.80412401 C 17.80936659 19.23830311 21.55235752 C 18.28402517 21.86667286 22.10789680 H 18.47153656 22.92431141 22.27751770 C 18.20447840 20.97681155 23.17114011 H 18.32786023 21.31640894 24.19843453 C 17.96066726 19.61736964 22.90910006 NAME = C21H18N2O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H18N2O4/c1-21(20(26)27-2)16-15(17(22-21)13-9-5-3-6-10-13)18(24)23(19(16)25)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3/t15-,16-,21+/m0/s1 # SMILES : COC(=O)[C@]1(C)N=C([C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LAJKAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.72417936 28.75459624 37.14882925 H 38.08474419 28.66712212 38.02520921 C 38.17188957 28.95590686 35.88557249 H 37.08984885 29.02312754 35.77744782 C 38.99822366 29.06722432 34.76601672 H 38.56268033 29.22083777 33.77911070 C 40.10311339 28.01884098 41.94610597 C 40.38168793 29.30414901 39.69204653 C 38.61981907 28.05626165 41.57643925 H 38.46901428 27.58677213 40.59550559 H 38.04621533 27.49269945 42.31904631 H 38.24377333 29.08421848 41.54628909 O 39.70043249 30.30554811 39.64514308 O 39.41069400 29.06809103 44.05502050 C 41.51414119 26.37929460 41.21762753 N 40.54607947 26.62790925 42.02587644 C 42.15547338 25.05686758 41.16211569 C 43.25872828 24.80173030 40.33196974 H 43.63261217 25.57507055 39.66430283 C 43.86192109 23.54435925 40.32648827 H 44.71457592 23.35953888 39.67361169 C 43.37224802 22.52692197 41.14457163 H 43.84388108 21.54419759 41.13724895 C 42.27069775 22.77067696 41.97236832 H 41.88272619 21.97758951 42.61154659 C 41.66834306 24.02232018 41.98350120 H 40.81330941 24.22840959 42.62516769 C 41.61704365 27.47514180 38.88326505 N 40.67137668 28.47207853 38.58631577 O 42.08322298 26.69533521 38.08011605 C 40.38339462 28.98197405 34.91349165 H 41.03331429 29.06843171 34.04328681 C 40.94701856 28.78967335 36.17388004 H 42.02611598 28.72241866 36.29315292 C 41.07743689 28.72137884 40.90607131 H 41.64326813 29.52170833 41.39277212 C 41.95050233 27.58270781 40.37870449 H 43.03116779 27.76019707 40.47258637 C 40.29501769 28.63474222 43.35203422 O 41.60400974 28.61731023 43.70121942 C 41.89514860 29.13792008 45.01457758 H 41.59286100 30.18986532 45.08798338 H 41.36573336 28.55866522 45.78064464 H 42.97711321 29.03728186 45.13439802 NAME = C14H22F6N2OS:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H22F6N2OS/c1-10(2,3)21-9(23)8-7-12(13(15,16)17,14(18,19)20)24-22(8)11(4,5)6/h8H,7H2,1-6H3,(H,21,23)/t8-/m1/s1 # SMILES : O=C([C@H]1CC(SN1C(C)(C)C)(C(F)(F)F)C(F)(F)F)NC(C)(C)C # Smarts: Unknown # Reference code: LAKJAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.68863233 6.26065724 22.39144783 H 8.75164949 8.01143095 22.06796051 C 9.94124389 9.91102278 23.88764326 O 8.97317769 10.26622945 23.21527899 N 10.23242911 8.65524455 24.28316220 C 9.41682352 7.44257375 24.06639999 C 8.03787346 7.61276299 24.72833605 C 9.26814764 7.17856263 22.55820033 C 10.18267168 6.29105896 24.73092088 H 7.49776300 8.45804850 24.28705453 H 7.43749016 6.70367044 24.58892964 H 8.14616014 7.79464248 25.80556361 H 11.17486990 6.15972371 24.27542362 H 10.31241951 6.47173913 25.80773599 H 9.63082929 5.35038220 24.61265346 C 8.94246263 11.75228816 26.94466277 F 8.98066088 11.46616429 28.26910973 F 8.01056383 12.72020686 26.76622196 F 8.49344678 10.64954541 26.30821152 H 9.35061825 12.35514931 24.44587864 C 13.73448056 9.86025024 23.57639593 C 14.34610289 10.09899846 25.98068657 H 11.06006473 8.59343232 24.87422684 H 13.45386769 8.81007915 23.72703691 H 13.17686339 10.24083484 22.71082884 H 14.80050710 9.89938633 23.31793646 H 14.09128486 9.04653590 26.16555521 H 15.40590708 10.14994442 25.70026613 S 11.51900146 10.80988550 26.83358826 C 10.33760862 12.17942879 26.40287270 C 10.36038103 12.24531527 24.85996816 C 11.00999083 10.96103651 24.29578418 N 12.03415966 10.45918268 25.21889750 C 10.77488182 13.53057793 27.02712863 F 9.96045356 14.55120946 26.65309201 F 12.02468972 13.87398543 26.62685579 F 10.78513687 13.49337451 28.37839721 C 13.48463334 10.68219845 24.85398187 C 13.85757706 12.15455125 24.62326076 H 10.94426524 13.12035768 24.55635904 H 11.49874710 11.21833478 23.34595678 H 14.21873030 10.65873895 26.91550351 H 13.71126834 12.74649443 25.53220865 H 14.91469838 12.23253191 24.33601183 H 13.26908985 12.60718300 23.81334636 NAME = C15H16O2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H16O2S/c1-11-5-8-14(9-6-11)18(16,17)15-10-12(2)4-7-13(15)3/h4-10H,1-3H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)c1cc(C)ccc1C # Smarts: Unknown # Reference code: QIBQUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.38730078 28.26979262 24.74792363 C 29.52112697 29.65920596 24.82901287 C 28.71330400 29.85652587 22.54023546 C 28.58333498 28.46356419 22.48899459 H 28.21305670 27.99235022 21.57747611 C 28.92247632 27.66547892 23.58225879 H 28.82642111 26.58142713 23.54436859 C 28.34782218 30.71711300 21.36151176 H 29.18732681 31.36062332 21.06286151 H 28.05893889 30.11160222 20.49437988 C 29.18887776 30.43916167 23.72764066 H 29.29447426 31.52351382 23.78800334 H 27.50537750 31.38090557 21.60444478 S 29.78992766 27.25669883 26.16817972 O 29.56130635 25.86526251 25.80446505 C 31.55502012 27.52952491 26.39949532 C 32.51971017 27.08361415 25.47299800 C 32.19981963 26.36078735 24.19342841 H 33.12285214 26.01272241 23.71544314 H 31.68092341 27.01891635 23.48102146 H 31.54311766 25.50059672 24.36843967 C 33.85475704 27.36346089 25.79366879 H 34.63319906 27.03722577 25.10220571 C 34.21615844 28.03739245 26.95773982 H 35.27205712 28.22861031 27.15746558 C 33.24976567 28.47080836 27.87284977 C 33.63325524 29.17026572 29.14936142 H 34.45824075 29.87688958 28.98848858 H 33.96793022 28.44725182 29.90842475 C 31.91150145 28.20964814 27.56637639 H 31.11614909 28.52577440 28.24094363 H 29.87757954 30.12197991 25.74881081 H 32.78650200 29.72296980 29.57388919 NAME = C14H14O2S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H14O2S/c1-11-8-9-12(2)14(10-11)17(15,16)13-6-4-3-5-7-13/h3-10H,1-2H3 # SMILES : Cc1ccc(c(c1)S(=O)(=O)c1ccccc1)C # Smarts: Unknown # Reference code: QIBRIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.00864702 21.19779398 32.42375463 H 30.10921130 20.82732894 32.10333102 H 27.74642723 20.14088029 32.46474134 H 25.96958476 21.89079576 32.72447040 C 25.70578115 25.87646171 28.84422765 C 26.13578128 27.20042181 28.89805886 H 24.80479571 23.45450551 28.83858017 H 25.38945362 25.45648840 27.88817853 H 26.14988740 27.79413305 27.98231555 H 27.50351793 29.53065397 29.26575109 S 26.09219756 24.75901971 32.75160196 O 26.56344859 25.68024590 33.77548945 O 24.82000597 24.07194594 32.92269000 C 27.36400946 23.51297712 32.52407262 C 28.68887582 23.91292861 32.33008590 C 29.67386325 22.94011337 32.17497982 C 27.01217302 22.16445076 32.57015819 C 26.08490088 25.64862220 31.18642073 C 25.66170589 25.05585136 29.97881595 C 25.19607097 23.63173099 29.84704120 C 26.54792109 27.77954731 30.10349928 C 26.97930592 29.21965201 30.17872048 C 26.52134342 26.97399864 31.24564875 H 28.94291369 24.97215101 32.30696587 H 30.71038658 23.23931412 32.02160392 H 24.41580194 23.39198876 30.57876218 H 26.02070567 22.92349273 30.01513858 H 27.64407688 29.39583444 31.03320902 H 26.10993731 29.88380370 30.29804658 H 26.83401043 27.37039165 32.21144446 NAME = C6H8N2O5:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H8N2O5/c1-2-13-4(10)6(12)3(9)7-5(11)8-6/h12H,2H2,1H3,(H2,7,8,9,11)/t6-/m0/s1 # SMILES : CCOC(=O)[C@]1(O)NC(=O)NC1=O # Smarts: Unknown # Reference code: PIPVAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 12.50650205 12.46458685 13.29763563 O 12.56202376 10.17870732 12.79391553 O 9.28039938 12.98996964 14.32651141 O 11.93158442 12.45459720 16.52608560 C 12.02444926 11.13813964 13.30560604 C 10.55245032 12.47976387 14.59900183 C 10.64609567 12.35909780 16.14486357 H 10.38415465 10.32741541 14.30095857 H 9.22326304 13.18248804 13.37562637 O 9.70202654 12.14221106 16.86475406 C 12.19163400 12.27785590 17.95088086 C 13.67703473 12.45677319 18.16583742 H 11.84147321 11.27790781 18.24242506 H 14.25318260 11.71163856 17.60285296 O 11.83478237 14.54636006 14.09226795 C 11.71081698 13.34577141 13.99664672 H 13.33438125 12.73049091 12.77543537 H 11.59514983 13.01824086 18.50054597 H 13.91028171 12.33475901 19.23170784 H 14.00323900 13.45749705 17.85634737 NAME = C20H20BrNO2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H20BrNO2/c1-22-14-4-2-6-16(23)19(14)18(12-8-10-13(21)11-9-12)20-15(22)5-3-7-17(20)24/h8-11,18H,2-7H2,1H3 # SMILES : Brc1ccc(cc1)[C@@H]1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)C # Smarts: Unknown # Reference code: LAMMES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 14.09349078 22.52922584 20.20030131 C 14.82196308 22.85004781 19.04964148 C 15.64922390 23.93940322 19.06143638 C 15.58217867 24.91614795 20.21565902 H 16.55766446 25.41340116 20.30311936 C 15.34042795 24.12382230 21.47048525 C 14.53511645 23.01889371 21.43552232 C 16.64902530 24.15690955 18.00979962 C 16.71798359 23.12494469 16.89469625 H 17.42717031 22.33910333 17.20986262 H 17.15318179 23.61006492 16.01238442 C 15.34812468 22.51973994 16.60917888 H 15.41229053 21.75151784 15.82625980 H 14.67647493 23.30571892 16.22994116 C 14.73806643 21.91320548 17.87304243 H 13.69513903 21.63569322 17.66935856 H 15.25084181 20.96858022 18.13345162 C 14.54475575 26.00676400 19.94717571 C 14.87365028 27.05866500 19.07976831 H 15.87249148 27.09432715 18.64394197 C 12.32120486 26.96984109 20.20246742 H 11.32772445 26.94279537 20.64679243 C 13.26275352 25.98374486 20.50475443 H 12.99106144 25.19291827 21.20417196 C 12.99378715 21.56900979 20.13728677 H 13.32604384 20.52733196 20.26568143 H 12.48249812 21.65732754 19.17577871 H 12.25658088 21.80012476 20.91060388 O 16.78321098 25.50987856 22.71960228 C 16.03061198 24.53795495 22.70024508 C 15.80216454 23.69291668 23.94483807 H 15.97381509 24.32963018 24.82140286 H 16.58203788 22.91093750 23.96128049 C 14.41649579 23.05680385 23.94993941 H 14.28241725 22.41190308 24.82941024 H 13.65358729 23.84848964 24.01779640 C 14.17701820 22.24401572 22.67701184 H 14.77431365 21.31351429 22.69697285 H 13.12889212 21.91883839 22.64869584 Br 11.39590962 29.34995434 18.90622861 C 13.94846994 28.05255803 18.76678779 H 14.21763331 28.86685480 18.09641474 C 12.67435705 27.99493615 19.33002395 NAME = C16H19BrO4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H19BrO4/c1-2-3-4-5-13-14(10-15(18)20-13)21-16(19)11-6-8-12(17)9-7-11/h6-9,13-14H,2-5,10H2,1H3/t13-,14-/m0/s1 # SMILES : CCCCC[C@@H]1OC(=O)C[C@@H]1OC(=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: LANZOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.01471523 49.97926806 54.05449304 H 47.34594831 49.27148729 54.56638491 H 48.00368065 49.74201680 52.98632501 O 50.23340823 48.97323263 54.41620132 O 49.63117279 50.84019794 55.53472388 C 47.63315268 51.41578811 54.37006157 H 46.56500228 51.59705712 54.53029585 C 48.45904129 51.70201886 55.64255835 H 47.87522625 51.34378186 56.50930956 C 48.89433328 53.13704571 55.87163352 H 47.99118530 53.76772915 55.83900010 H 49.53085098 53.45124666 55.03068046 C 49.63180232 53.35056137 57.19642634 H 50.51330303 52.69236753 57.23251147 H 48.98097897 53.03879823 58.03117343 C 50.06600335 54.80293897 57.40547801 H 49.18157933 55.46171253 57.35855984 H 50.15256317 54.72856464 59.56322016 C 47.30071311 53.30960289 52.93815195 C 47.88602822 54.08265902 51.81221220 C 49.11276214 53.74542036 51.22214211 H 49.66975784 52.88402485 51.58482113 C 49.62455564 54.50830507 50.17609536 H 50.57671211 54.25037073 49.71686109 C 48.89971133 55.61153234 49.72277930 C 47.67660124 55.96486292 50.29623984 H 47.12678732 56.82909979 49.92912802 C 47.17643604 55.19624739 51.34184831 H 46.22630550 55.44895159 51.81052581 Br 49.59414768 56.65697938 48.29438891 O 46.26197196 53.58957725 53.50639609 O 48.07884808 52.23469947 53.26381062 H 50.71547831 55.11242806 56.56866000 C 50.80180517 55.03774605 58.72746507 H 51.68382014 54.37812522 58.77215828 C 51.23714902 56.48985367 58.92784252 H 51.91671683 56.81678222 58.12745803 H 51.76134641 56.62589227 59.88332132 H 50.37317849 57.17026757 58.92368952 NAME = C15H25NO3S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H25NO3S/c1-9(2)12-15(3,4)19-14(18)16(12)13(17)10-7-5-6-8-11(10)20/h9-12,20H,5-8H2,1-4H3/t10-,11-,12+/m1/s1 # SMILES : S[C@@H]1CCCC[C@H]1C(=O)N1C(=O)OC([C@@H]1C(C)C)(C)C # Smarts: Unknown # Reference code: LAPVUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.24468775 30.66757300 32.86799566 C 21.73225926 32.17547830 35.13634001 H 20.96162578 32.04701830 34.36526081 C 21.47990099 31.12809698 36.25296503 H 20.63232252 31.52887236 36.83312593 C 21.02967454 29.77796164 35.67694015 H 20.70027391 29.11668444 36.49034432 H 21.84623454 29.27329117 35.14597284 H 20.19628294 29.89463225 34.97191697 C 22.66781419 30.92659513 37.20423755 H 23.02042865 31.85817213 37.66530503 H 23.51582185 30.47062113 36.67458451 H 22.38418973 30.24207192 38.01458315 C 23.22149667 31.20255372 33.37331494 H 23.92098954 31.63641346 30.83974975 O 23.25448542 33.87623952 35.75320790 C 21.80727479 33.66901094 35.55845291 C 21.36571456 34.57694620 34.40789950 H 21.63307655 35.61877887 34.62354833 H 20.27759226 34.51631373 34.27310259 H 21.84252435 34.28489830 33.46270265 C 21.11782584 34.05722748 36.85551266 H 21.27959802 35.12483082 37.05066534 H 21.49921870 33.49230572 37.71220600 H 20.03595273 33.88850142 36.77766003 H 25.58902799 29.85577303 29.78982221 H 27.31924189 30.06240022 30.06436805 S 24.74469652 28.51397582 34.02424940 H 25.80768226 29.05072635 34.66988356 C 23.95617147 32.98389807 35.00711724 O 25.15240262 33.05845308 34.85216653 C 24.61979024 31.03512091 32.80380985 H 25.35927751 31.39212192 33.53072455 C 24.88751928 29.54921305 32.50840658 H 24.06959789 29.16179869 31.88124238 C 26.22926523 29.35162340 31.79776869 H 27.04446722 29.62737826 32.48820237 H 26.36284615 28.28558124 31.56832381 C 26.33159002 30.20513562 30.52691881 C 26.09067238 31.68595403 30.83142099 H 26.12766044 32.27952686 29.90607524 H 26.89866637 32.06541154 31.47866531 C 24.74345738 31.89796567 31.52470975 H 24.61468346 32.95670464 31.79494062 NAME = C22H21N4O2S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H21N4O2S/c1-16-6-10-18(11-7-16)24-21-22(26-14-4-3-5-19(26)15-23-21)25-29(27,28)20-12-8-17(2)9-13-20/h3-15,19H,1-2H3,(H,23,24) # SMILES : Cc1ccc(cc1)NC1=C([N]S(=O)(=O)c2ccc(cc2)C)N2[C@@H](C=N1)C=CC=C2 # Smarts: Unknown # Reference code: LASFEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.57379865 36.04252069 34.08101986 C 39.58571132 36.43360981 34.97206996 C 39.60069274 37.70533803 35.56760572 C 40.65045676 38.56288138 35.22305950 C 41.65407516 38.19302544 34.32700764 C 38.51958153 38.12532902 36.52706169 H 37.54728939 38.21760536 36.02011822 H 38.39063197 37.39166653 37.33589920 H 40.47658092 34.36779756 37.05518795 H 40.25958565 32.60587337 37.02896739 H 40.55141126 35.04311213 33.64500473 H 40.79536931 31.92689069 34.77801675 H 38.78361212 35.73359419 35.21329643 H 42.45630760 38.87986594 34.07674176 H 38.74702066 39.09498205 36.98675282 H 40.69115709 39.55915887 35.66692982 C 47.77725333 36.02907437 29.93716067 H 48.35915677 35.34242441 29.32634834 H 49.20350717 37.68098994 29.81944336 S 44.76508799 33.38678580 32.27092083 O 46.13174702 33.62489194 32.72915424 O 44.47851617 32.23659842 31.43779173 N 45.79023861 36.42504367 31.21498477 N 44.15565738 38.17980621 32.66023744 N 42.58875578 36.41794794 32.86630019 N 44.15372470 34.70545506 31.53708001 C 47.44701561 38.18239750 30.94093164 C 48.24248491 37.34606570 30.20416751 C 46.59005894 35.59437145 30.43903496 C 46.19710316 37.75298767 31.44781257 C 45.33616920 38.56702920 32.18628048 C 43.77764350 36.91437476 32.42980251 C 44.58974543 35.94507125 31.73380708 C 43.72889231 33.27793564 33.73039869 C 44.04085273 34.04740799 34.85533179 C 43.16514291 34.06786430 35.93611545 C 41.97673833 33.32155737 35.92430715 C 41.70349373 32.53173818 34.80010859 C 42.56509571 32.50898562 33.70253809 C 41.00992761 33.40471176 37.07316943 H 41.52499831 33.33765487 38.04090004 H 46.18563788 34.60270902 30.27330285 H 42.34714794 31.89966271 32.82657307 H 42.48016314 35.44347196 32.57388783 H 43.40459642 34.68101506 36.80625261 H 44.96366713 34.62579168 34.87399640 H 45.64885721 39.59077167 32.39940521 H 47.74356357 39.20743303 31.15946127 NAME = C19H21NO3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H21NO3/c1-11-7-9-13(10-8-11)17-16(19(22)23-3)12(2)20-14-5-4-6-15(21)18(14)17/h7-10,17,20H,4-6H2,1-3H3/t17-/m0/s1 # SMILES : COC(=O)C1=C(C)NC2=C([C@H]1c1ccc(cc1)C)C(=O)CCC2 # Smarts: Unknown # Reference code: LAVWIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.39680301 29.38676715 31.45524016 H 22.00406186 28.82208872 29.79032344 H 22.63822927 30.47134252 30.03861787 C 26.28165209 28.73462076 26.61785545 H 25.53083203 28.05340878 26.19508258 H 27.15176920 28.74951625 25.94596700 H 25.81883804 29.72586434 26.63228454 O 27.29023191 25.98824541 32.38485833 O 23.96240560 29.27426052 28.09968515 O 24.02252375 28.93100824 30.34184796 N 27.95449173 27.72910389 28.05781694 C 28.39165296 26.98501227 29.13166344 C 27.69127506 27.02461272 30.30102605 C 26.56467966 28.02529100 30.48394521 H 25.80463961 27.54509309 31.11315459 C 25.95115687 28.38611480 29.14060167 C 26.68856184 28.29822137 27.99384955 C 27.98725871 26.07264398 31.37184605 C 29.17790605 25.13902259 31.17002169 H 28.78282410 24.19031046 30.76549273 H 29.58596005 24.90746251 32.16206726 C 30.23732987 25.71316345 30.23086759 H 30.70053129 26.59626807 30.69729557 C 29.60174478 26.12705862 28.90347430 H 30.32421666 26.67506551 28.27654510 H 29.30766396 25.23212228 28.32538985 C 27.06306511 29.25096750 31.25372822 C 26.97739453 29.28004310 32.65226503 H 26.54140869 28.42667082 33.17181622 H 27.37359514 30.36826897 34.46270329 C 24.57581751 28.90362969 29.09283600 H 28.47863747 27.67030902 27.19230005 H 31.04100473 24.98471596 30.05530892 C 27.45513783 30.37030878 33.37378958 C 28.03532094 31.47279326 32.72872984 C 28.11641434 31.43981225 31.33250828 H 28.55668972 32.28618366 30.80162376 C 27.63747650 30.34845425 30.60577644 H 27.70122352 30.36279607 29.51712765 C 28.54399535 32.65114797 33.51696400 H 28.98448194 33.41247422 32.86119811 H 29.31254461 32.34645450 34.24211537 H 27.73522742 33.12909718 34.08897544 NAME = C13H15F3N2O8S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C13H15F3N2O8S2/c1-4(19)17-6-7-9(25-7)11-18(5(3-27-11)12(21)24-2)10(20)8(6)26-28(22,23)13(14,15)16/h5-9,11H,3H2,1-2H3,(H,17,19)/t5-,6-,7+,8-,9+,11+/m0/s1 # SMILES : COC(=O)[C@@H]1CS[C@H]2N1C(=O)[C@@H](OS(C(F)(F)F)([O])[O])[C@H]([C@@H]1[C@H]2O1)NC(=O)C # Smarts: Unknown # Reference code: LAXSOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 136, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 11.06810018 28.77358238 24.85550146 S 11.67892916 28.86541484 22.28767102 O 13.44326456 29.40159970 18.98773172 O 16.28220322 30.17621280 18.16442179 O 15.22409427 30.18546148 16.16072574 O 13.12491949 29.01613904 21.61332418 O 11.21861527 27.54102960 21.99630127 O 16.28921350 28.32597823 22.98644006 N 15.99022267 29.64498589 21.14769573 C 15.02997836 30.50450298 21.79385601 C 13.60041518 30.32947656 21.22597675 C 13.61176586 30.38468467 19.69308849 C 15.39836671 30.57746588 17.43365438 C 16.14483976 29.17257508 15.69378493 C 16.54594100 28.57950294 21.81193570 C 17.49202010 27.73937105 20.98023978 H 14.99119944 30.15572972 22.83683190 H 16.03062243 28.26066264 16.29138515 H 17.17873865 29.53049717 15.76587191 H 15.86824218 28.98960610 14.65274844 H 18.44256651 27.63761002 21.51711221 H 17.67464530 28.15286795 19.98140453 H 17.06213285 26.73471527 20.87739781 H 16.24982146 29.84563761 20.18085727 F 12.78416547 30.05461731 24.39701754 F 13.00580664 27.87768662 24.38107011 C 12.17630270 28.88303920 24.10871455 S 13.98814438 34.15878118 18.61164089 O 16.26736548 32.46542780 20.70908187 N 13.98296147 31.60232061 19.18210411 C 13.91466332 32.86840276 19.91474706 C 14.99502251 33.05307998 20.97040443 C 15.50515467 31.96073417 21.82491274 C 14.99444493 33.05688347 17.57231442 C 14.37398892 31.66893762 17.77662631 H 12.92871317 32.98722599 20.39230231 H 15.02410391 34.07288617 21.37123328 H 15.93205478 32.25275823 22.78927946 H 12.93148780 31.09105467 21.65005309 H 14.91806294 33.38461944 16.53070115 H 16.04328063 33.07466933 17.89353274 H 13.49996514 31.53523642 17.12343898 NAME = C6H14N2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1 # SMILES : N[C@@H]1CCCC[C@H]1N # Smarts: Unknown # Reference code: PIWXEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.51378595 16.49790271 19.15556812 N 20.09222572 18.06645499 15.33434612 H 19.92023701 17.46347135 14.52870065 C 20.27745629 17.24148766 16.53948916 C 20.06635592 18.08805301 17.79676315 C 20.29423119 17.27300153 19.07412060 H 19.25767162 18.64594728 15.43498156 H 20.75780132 18.94696327 17.76437463 H 19.04674647 18.50651260 17.79014664 H 20.18338581 17.91741917 19.95864093 N 21.87577428 15.80954501 15.33434612 H 22.04776299 16.41252865 14.52870065 C 21.69054371 16.63451234 16.53948916 C 21.90164408 15.78794699 17.79676315 C 21.67376881 16.60299847 19.07412060 H 22.71032838 15.23005272 15.43498156 H 21.21019868 14.92903673 17.76437463 H 22.92125353 15.36948740 17.79014664 H 21.78461419 15.95858083 19.95864093 H 22.39958394 17.48782310 16.56853708 H 22.45421405 17.37809729 19.15556812 NAME = C13H9N3O6S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H9N3O6S/c1-8-2-3-10(23-8)4-5-11-12(15(19)20)6-9(14(17)18)7-13(11)16(21)22/h2-7H,1H3/b5-4+ # SMILES : Cc1ccc(s1)/C=C/c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: QIXXIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.94666051 43.24384850 39.10796295 H 38.44543342 43.17329043 40.05809041 H 36.95617566 42.46814047 40.70578528 S 37.49641169 45.03401798 42.33557817 O 36.48737370 50.98010342 43.67097439 O 38.51788264 50.16824019 43.51621525 N 37.44754209 50.33413941 44.09104232 C 36.99815534 44.62504075 40.73101450 C 36.26908028 45.65618291 40.16812598 H 35.86159836 45.60131934 39.16044464 C 36.11431321 46.76410454 41.02422135 H 35.57569704 47.67288034 40.76137861 C 36.72702714 46.59712080 42.26147958 C 36.74418822 47.54598099 43.32816832 H 36.19548098 48.46347862 43.10383803 O 37.33383040 50.69093840 50.04873891 O 38.05896243 46.18080732 48.33262111 O 36.63958186 45.74571267 46.72383933 N 37.28605279 51.14923027 48.90597070 N 37.36103531 46.50412861 47.37272627 C 37.31584892 47.37113370 44.55075130 H 37.75444851 46.39961879 44.77601004 C 37.32014192 48.33264184 45.62896321 C 37.31261151 49.74060888 45.44879277 C 37.26825658 50.65981571 46.48098396 H 37.23647297 51.72961569 46.28672243 C 37.31105048 50.18725541 47.78982587 C 37.39310390 48.82789477 48.05880745 H 37.44697325 48.46708636 49.08256792 C 37.37257720 47.94011328 46.99449686 O 37.21785177 52.34602163 48.61694724 NAME = C6H6N6O3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H6N6O3/c1-3-5(10-14-8-3)7-12(13)6-4(2)9-15-11-6/h1-2H3 # SMILES : Cc1nonc1[N]N(c1nonc1C)[O] # Smarts: Unknown # Reference code: MAQCIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.96546104 26.54550000 18.46242923 H 22.09082278 25.66310211 20.01228453 H 22.09082278 27.42789789 20.01228453 C 24.89442780 26.54550000 20.38194415 N 26.11290836 26.54550000 19.84425434 O 25.89629677 26.54550000 18.49709612 N 24.53420079 26.54550000 18.18009363 C 23.91033438 26.54550000 19.32850583 O 26.66445597 26.54550000 22.45740022 C 25.72192722 26.54550000 25.15670910 N 24.87987442 26.54550000 26.16694990 O 23.60816103 26.54550000 25.60859103 N 23.65192478 26.54550000 24.24932344 C 24.93284081 26.54550000 23.96334807 N 25.42407330 26.54550000 22.60696340 N 24.50485798 26.54550000 21.70018370 C 27.19370735 26.54550000 25.36894517 H 27.65160771 25.66529475 24.90187495 H 27.65160771 27.42570525 24.90187495 H 27.40613217 26.54550000 26.44292816 NAME = C18H26N2O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H26N2O3/c1-3-23-16(21)12-15-10-7-11-18(15,17(19)22)20-13(2)14-8-5-4-6-9-14/h4-6,8-9,13,15,20H,3,7,10-12H2,1-2H3,(H2,19,22)/t13-,15+,18-/m0/s1 # SMILES : CCOC(=O)C[C@H]1CCC[C@@]1(N[C@H](c1ccccc1)C)C(=O)N # Smarts: Unknown # Reference code: LEBNUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.74663127 24.00288262 30.07556175 C 22.61004754 22.84880743 27.58799725 H 21.51480154 22.87732218 27.50655792 H 22.92963213 21.87113477 27.20859342 H 22.57084979 24.73598272 26.44593476 C 22.10394858 23.89011881 29.86513313 H 22.53498849 24.14550263 30.84656227 H 21.88754514 24.84324783 29.36698883 C 20.80806131 23.16012704 30.14929246 C 18.45554968 23.41611905 30.39128602 H 18.49522542 23.00962900 31.41187925 H 18.27691898 22.57406505 29.70783540 C 17.41184090 24.50229526 30.24782556 H 16.41882026 24.09487396 30.47993770 H 17.38848554 24.89712876 29.22405020 H 17.60892116 25.33523359 30.93473654 H 27.24545845 20.63652989 28.13884220 C 26.73850134 22.70849214 24.42735378 H 26.21558147 22.18340203 23.62738412 C 27.70915348 23.66393353 24.11702413 H 27.94525016 23.88827494 23.07686350 C 28.36864583 24.33614495 25.14731818 H 29.12069943 25.09042176 24.91482354 O 24.86381035 25.53945428 30.38709884 N 25.44389205 23.50138751 31.18400632 N 25.36642773 22.51121550 28.49017231 C 24.49933212 23.61945883 28.90221813 C 23.06826347 23.01393030 29.05496362 H 23.12739249 22.04074284 29.56664841 C 23.29703334 23.99005086 26.79417541 H 23.79377087 23.59330983 25.90082317 C 24.31809607 24.63270441 27.75587760 H 25.26891084 24.87352686 27.26733497 H 23.94409693 25.56869334 28.18671046 C 24.96353601 24.32963567 30.20715682 C 26.78853009 22.76135569 28.25498948 H 27.14000527 23.61660209 28.86504304 C 27.59593263 21.52772649 28.67947908 H 27.50263419 21.34420846 29.76051264 H 28.65909981 21.66114808 28.44726263 C 27.08565381 23.09783699 26.79698705 C 26.42954327 22.42861702 25.75810155 H 25.65640521 21.70170691 26.00839634 C 28.05726152 24.05197886 26.47787462 H 28.56458518 24.58930751 27.28209054 H 25.20514202 21.67204560 29.04172471 H 25.76624979 23.91769734 32.04850363 H 25.60782898 22.51738866 31.02240742 NAME = C15H13NO2(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H13NO2/c1-11-15(17,12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)16-11/h2-10,17H,1H3/t15-/m0/s1 # SMILES : CC1=Nc2ccccc2O[C@]1(O)c1ccccc1 # Smarts: Unknown # Reference code: QODDUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.71473849 23.89937386 26.59108936 H 14.73119219 22.79387789 24.60337785 C 15.14528322 23.72941270 24.97879881 C 16.24153708 24.30065306 24.33294190 H 16.69699498 23.83463478 23.45968081 H 21.47105437 30.07454352 22.50366505 O 17.85092658 26.04646053 24.19127234 O 17.12865208 28.17556813 23.53145180 N 16.80580143 27.27139190 26.48578040 C 18.03811890 27.46755147 24.35253904 C 17.68668468 27.90064778 25.79092092 C 16.21591176 26.12709541 25.94726073 C 16.75632676 25.50413397 24.80941863 C 15.11485920 25.53660190 26.58197184 C 19.49230749 27.72186527 23.97957069 C 19.86028265 28.90290366 23.32462219 C 21.19834890 29.15236600 23.01668211 C 22.18248357 28.22761661 23.36639077 C 21.82115968 27.05096436 24.02606586 C 20.48494362 26.79919625 24.33317769 C 18.36182390 29.10538837 26.36232629 H 17.36105552 27.98181174 22.60543535 H 14.70962592 26.03153075 27.46429406 H 19.09530508 29.63408453 23.06489964 H 23.22761820 28.42257576 23.12667329 H 22.58408576 26.32277581 24.30124583 H 20.20277578 25.87892822 24.84163275 H 18.23656595 29.97678367 25.70282677 H 19.44467514 28.94422275 26.46727292 H 17.93006901 29.32628338 27.34332317 NAME = C18H24I2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H24I2/c19-17-7-11-1-12(8-17)4-15(3-11)16(17)5-13-2-14(6-16)10-18(15,20)9-13/h11-14H,1-10H2/t11-,12+,13-,14+,15+,16+,17-,18- # SMILES : I[C@]12C[C@@H]3C[C@H](C1)C[C@]1([C@@]42C[C@@H]2C[C@H](C4)C[C@]1(C2)I)C3 # Smarts: Unknown # Reference code: LEDYIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.67358787 23.58108266 16.27861927 C 21.39810474 23.86451341 14.77225339 C 20.72939932 22.67744519 14.07219259 H 20.51403700 22.94633482 13.02850687 H 19.76824157 22.42502847 14.53701309 H 21.11022620 20.79213932 16.08845499 C 21.67718473 21.67404373 18.57122497 H 21.93320969 21.43757884 19.61357840 H 21.19930654 20.77913496 18.15365437 C 20.71431727 22.88029239 18.52522451 H 19.78395845 22.60621269 19.04592659 C 20.39032182 23.23126101 17.06728973 H 19.71586615 24.09951922 17.03169526 H 19.84379217 22.40180949 16.60266954 C 22.65939837 24.43102733 18.46132668 H 23.15377336 25.29290714 18.93522746 C 22.33100472 24.77835537 17.00351166 H 21.63359955 25.62831437 16.96852369 C 21.37000987 24.08282095 19.21526146 H 21.59126887 23.84872927 20.26844788 H 20.68361865 24.94361147 19.21210056 C 22.67491943 24.22856953 14.00832575 H 22.41889447 24.46503442 12.96597232 H 23.15279761 25.12347830 14.42589635 C 23.63778689 23.02232087 14.05432622 H 24.56814571 23.29640057 13.53362414 C 23.96178233 22.67135225 15.51226099 H 24.63623800 21.80309404 15.54785547 H 24.50831198 23.50080377 15.97688118 C 21.69270578 21.47158593 14.11822404 H 21.19833080 20.60970612 13.64432327 C 22.02109943 21.12425789 15.57603907 H 22.71850460 20.27429889 15.61102704 C 22.98209429 21.81979231 13.36428927 H 22.76083528 22.05388399 12.31110285 H 23.66848551 20.95900178 13.36745017 I 24.35551342 20.29063208 18.05115828 C 22.67851628 22.32153060 16.30093145 C 22.95399942 22.03809985 17.80729733 C 23.62270483 23.22516807 18.50735814 H 23.83806715 22.95627844 19.55104386 H 24.58386259 23.47758479 18.04253764 H 23.24187795 25.11047394 16.49109574 NAME = C20H22O5(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H22O5/c1-24-13-9-7-12(8-10-13)17-18-14(21)4-2-6-16(18)25-20(23)11-3-5-15(22)19(17)20/h7-10,17,19,23H,2-6,11H2,1H3/t17-,19+,20-/m1/s1 # SMILES : COc1ccc(cc1)[C@@H]1C2=C(CCCC2=O)O[C@]2([C@H]1C(=O)CCC2)O # Smarts: Unknown # Reference code: LEFDOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.63190193 33.60695178 46.10589175 C 30.43097275 32.07766476 45.93489243 H 29.99149501 31.38754897 45.19189700 H 30.87699692 32.89988559 45.35545684 C 26.88133950 35.20769992 45.92606860 H 27.65098626 35.97854793 46.08003116 H 26.84465729 35.01001636 44.84343653 C 25.51999065 35.68195585 46.44477148 H 24.74532180 34.95752969 46.15467202 H 26.35909021 32.72585221 45.47044388 O 30.32460018 34.76666812 53.79356636 O 25.41571816 33.98800031 49.51994646 O 29.31020456 30.51646909 49.62899286 C 29.71002687 34.48863150 55.04593464 H 30.35574288 34.94479792 55.80317347 H 28.70334482 34.93238699 55.11239178 H 29.64090978 33.40477065 55.23242566 C 29.70997725 34.28987630 52.66557467 C 30.35925285 34.56786524 51.45479951 H 31.29413447 35.12695607 51.47760286 C 29.81396425 34.12225588 50.25758100 H 30.34493441 34.33101192 49.32628731 C 28.61552821 33.39374418 50.22728842 C 27.98270145 33.12444102 51.43924174 H 27.05243746 32.55780942 51.43755543 C 28.51397081 33.56315542 52.65418401 H 27.99023412 33.32669793 53.57789311 C 28.01012714 32.93662223 48.90430249 H 27.19851721 32.23161008 49.13525037 C 29.04039340 32.24244531 48.04239446 C 29.68092252 31.02771119 48.57505193 C 30.78042717 30.37854340 47.74039925 H 31.48263984 29.90424815 48.43774694 H 30.30965197 29.55971432 47.16798097 C 31.46929434 31.35656373 46.79226804 C 29.32981480 32.64232902 46.77554255 C 27.32609412 33.93569775 46.64569806 C 25.50405391 35.83629604 47.97807910 H 24.49484564 36.04029583 48.35393792 C 26.03565693 34.58932052 48.66605990 C 27.41585098 34.14659109 48.16424886 H 28.08574910 35.01257608 48.29691656 H 25.25445655 36.63692367 45.97156968 H 26.15196798 36.68092579 48.26992247 H 32.19621282 30.83716520 46.15265745 H 32.03286633 32.09990870 47.37761175 NAME = C8H8BrNO:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11) # SMILES : CC(=O)Nc1ccccc1Br # Smarts: Unknown # Reference code: MAVFAR01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.56613638 22.33326423 33.54772851 C 28.26929429 22.03417098 32.24480501 H 28.48901824 21.03960788 32.63045468 C 29.05148262 22.60105709 31.23895026 H 29.89571942 22.04889322 30.82724252 C 28.77369124 23.87218842 30.74407975 H 27.02711437 28.12261055 28.57028004 C 27.69184798 24.61491647 31.25192458 C 26.91454099 24.02200038 32.26857378 H 29.37836717 24.31981076 29.96094522 C 27.96297564 26.67172898 29.82998051 C 27.30326178 28.02422081 29.62724817 H 28.03923269 28.80802676 29.84678784 H 26.41315052 28.18820981 30.24680638 N 27.35707474 25.89425772 30.80147004 O 28.94269487 26.32372839 29.18320684 Br 25.42513882 24.97653632 33.00732882 H 26.54815473 26.29821695 31.26783316 NAME = C22H18O8:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H18O8/c1-25-16-7-12-14(8-17(16)26-2)22(27-3,19-13(20(12)23)9-28-21(19)24)11-4-5-15-18(6-11)30-10-29-15/h4-8H,9-10H2,1-3H3/t22-/m1/s1 # SMILES : COc1cc2C(=O)C3=C([C@@](c2cc1OC)(OC)c1ccc2c(c1)OCO2)C(=O)OC3 # Smarts: Unknown # Reference code: LEHGEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.68637258 27.24192028 9.27039343 O 16.52777901 24.77379157 14.41030003 O 14.43468109 24.29208139 15.15002007 O 12.04873585 27.32958162 17.14500594 O 18.44422974 27.86225129 11.10825104 O 17.26093168 27.53159607 15.98256229 C 15.50922392 25.14566297 14.93803297 C 15.12584860 26.47297795 15.49263863 C 13.88798293 26.37661449 16.01257892 C 13.36941489 24.99328465 15.81203805 H 12.46887163 24.96447519 15.17951768 H 13.13436350 24.48432471 16.75898107 C 13.18572665 27.47781289 16.68630542 C 13.95581734 28.73436921 16.77928948 C 15.94127140 27.73777852 15.45159887 C 16.12155860 28.12018940 13.97282853 C 15.08939043 28.77420106 13.29215673 C 17.38421745 28.06643084 11.96536956 C 17.30345797 27.74603687 13.30402407 H 18.09824505 27.22070701 13.82405156 C 17.29575386 27.03694793 17.31809482 H 16.76803052 27.70540945 18.01824009 H 16.86655504 26.02489805 17.39403645 O 16.72566399 28.94788197 9.98314392 H 18.66610523 28.77786521 9.25761863 O 13.57762122 32.13041034 18.22295970 O 15.94635759 32.35357339 17.19768607 C 15.23562168 28.85924240 16.21904339 C 15.91946052 30.07206323 16.35120558 H 16.91143928 30.15504125 15.91290757 C 15.35300430 31.15049388 17.02534385 C 14.04727723 31.02494790 17.59010578 C 13.37308696 29.82395332 17.45787124 H 12.37718986 29.67599083 17.87049585 C 12.27543135 32.04631045 18.79975787 H 12.09004526 33.02511394 19.25178860 H 11.51004588 31.84287438 18.03479961 H 12.23000613 31.26726858 19.57655140 C 17.24904055 32.53966468 16.64184847 H 17.52952970 33.56676732 16.89230257 H 17.97603651 31.84122151 17.08346518 H 17.23839824 32.41619839 15.54832794 H 14.18325595 29.05139777 13.82941748 C 15.18835354 29.09027959 11.92811896 H 14.38809357 29.60697474 11.40238477 C 16.35530039 28.71941014 11.28811048 H 18.35501503 26.99165051 17.59187934 NAME = C22H18N2O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C22H18N2O/c23-13-22(14-24)20(25)12-19(15-6-2-1-3-7-15)18-11-10-16-8-4-5-9-17(16)21(18)22/h1-9,19-20,25H,10-12H2/t19-,20-/m1/s1 # SMILES : N#CC1(C#N)[C@H](O)C[C@@H](C2=C1c1ccccc1CC2)c1ccccc1 # Smarts: Unknown # Reference code: LEHXUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.67436034 36.58426593 31.13936598 C 33.28103048 36.48282140 32.78816280 H 33.63234300 35.50978269 33.13119244 H 31.79735813 36.64447280 34.34138982 N 29.09648935 35.56683755 35.99345020 C 28.94451291 36.71856792 36.02019805 O 27.06662239 38.04643500 34.26331565 C 32.29426510 39.91916314 35.54464927 H 32.58498870 40.55099374 34.69335427 C 30.97935050 39.23999871 35.24485093 C 28.28672175 38.66748442 34.59713453 H 28.16937214 39.76164383 34.69663844 C 29.30965475 38.33152455 33.53475666 H 28.90535489 38.60671768 32.55212365 H 29.45787797 37.24247723 33.51926778 C 30.63978693 39.06255563 33.78143127 H 30.55795808 40.08040910 33.35828422 C 31.78130097 38.37435498 33.04256206 C 32.37409504 38.97041729 31.92580251 H 32.02035428 39.94636015 31.58791897 C 33.40923160 38.33057978 31.24037170 H 33.85916183 38.80784200 30.36977875 C 33.86566373 37.08520653 31.67101870 C 32.24676168 37.12217101 33.46852562 N 26.94670814 39.01749637 37.63666408 C 30.68942143 38.93858615 37.67208232 C 30.20991680 38.12636314 38.71213325 H 29.46323520 37.35772027 38.51743245 C 30.69651881 38.26411334 40.01064592 H 30.31103121 37.62018508 40.80022583 C 31.67416339 39.21668817 40.29181281 H 32.05663114 39.32975161 41.30592192 C 32.17017485 40.01987678 39.26294509 H 32.94303589 40.76058640 39.47505817 C 31.69542569 39.88982644 37.95929652 C 32.20657699 40.74083619 36.82828146 H 33.18337561 41.17264760 37.08376123 H 31.51621041 41.58900233 36.66862569 H 33.08574611 39.15406428 35.63404492 C 30.21307824 38.82411984 36.28097625 C 28.83695484 38.18746782 36.00721443 C 27.82254721 38.62449007 36.98128547 NAME = C13H9NO4:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H9NO4/c15-12(10-4-2-1-3-5-10)8-6-11-7-9-13(18-11)14(16)17/h1-9H/b8-6+ # SMILES : O=C(c1ccccc1)/C=C/c1ccc(o1)N(=O)=O # Smarts: Unknown # Reference code: PNFPRO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 3.38077478 40.65982499 35.54333812 O 2.17536834 41.17251455 33.08182927 H 3.65971246 39.59045490 37.39022502 H 2.68214748 39.94193519 35.11563746 C 3.38778188 44.10723513 30.31495176 C 2.88654596 44.37983711 29.04945742 C 3.65265270 45.43892346 28.51668342 C 4.57100493 45.74347085 29.49262410 O 4.43321544 44.95749944 30.58419913 H 2.16660637 42.49816338 31.03749681 H 2.05919361 43.86272657 28.57637539 H 3.56355993 45.92788690 27.55495659 N 5.60840710 46.73120766 29.52368656 O 6.30686597 46.80446433 30.53847188 O 5.71269650 47.43617681 28.51068623 C 3.72037115 41.78806737 34.77715614 C 4.61336872 42.72988697 35.31522690 C 3.08682139 41.92648649 33.42827064 C 3.58589254 42.97972845 32.50894451 C 3.00477488 43.14847138 31.29932133 H 4.88664290 43.62296645 34.75588721 H 4.42895135 43.60455853 32.79748666 H 5.23842276 41.27295907 38.32816666 C 5.15111376 42.54661900 36.58858799 C 4.81229856 41.41759892 37.33534552 H 5.83675519 43.28796049 36.99815072 NAME = C18H17NO4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H17NO4/c1-12(2)19-23-17(20)18-21-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)22-18/h3-10,18H,11H2,1-2H3 # SMILES : C[C]([N]OC(=O)C1Oc2ccccc2Cc2c(O1)cccc2)C # Smarts: Unknown # Reference code: LENMIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 84.91362538 80.03463485 88.95670014 O 86.24176248 82.58009499 82.57745902 O 84.74880931 84.00695793 83.75246816 O 85.76674331 82.39294068 86.02143696 C 85.00920241 85.36846981 83.64857930 C 84.81696575 86.16170737 84.77993570 H 84.50166884 85.68059706 85.70534227 C 85.01818079 87.53924211 84.70440804 H 84.86638907 88.15996406 85.58712381 C 85.40831984 88.11577496 83.49464109 H 85.56498320 89.19183241 83.42519616 C 85.58796607 87.31302979 82.36841832 H 85.88268942 87.76747236 81.42104173 C 85.38913980 85.92811480 82.41805456 C 85.58635384 85.05634391 81.19780639 H 85.44914763 85.66883151 80.29732452 H 84.81947340 84.26874876 81.19046824 C 86.95621756 84.41554468 81.14777109 C 87.23496130 83.23445521 81.85484353 C 85.88893041 83.14582990 83.81652074 H 86.73978430 83.69884137 84.24385052 C 85.45890936 81.99185876 84.74274496 N 85.38786315 81.42805587 87.01827100 C 85.54003613 81.93897976 88.18931516 C 85.21465809 81.01966042 89.32725285 H 84.40252395 81.44178101 89.93769588 H 86.08801455 80.90801856 89.98732423 C 86.01585901 83.33281276 88.48417593 H 85.55231614 84.06103767 87.80836950 H 87.10297202 83.40160665 88.32948338 H 85.80266195 83.60743580 89.52316470 C 87.99496934 84.98463594 80.40082723 H 87.79784139 85.90241266 79.84426054 C 89.26001824 84.40085864 80.34599038 H 90.04688535 84.86390677 79.75126432 C 89.50953134 83.21874102 81.04450477 H 90.49152380 82.74847958 81.00055386 C 88.49321348 82.63420067 81.79852320 H 88.65145545 81.70524687 82.34526443 NAME = C14H10N2O2(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10N2O2/c17-16(18)14-7-6-13-8-12(9-15(13)10-14)11-4-2-1-3-5-11/h1-10H # SMILES : O=N(=O)c1ccc2n(c1)cc(c2)c1ccccc1 # Smarts: Unknown # Reference code: PNOIZA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.90166330 42.39919235 54.93519288 C 51.18562598 43.76206566 54.89597220 H 51.19655071 46.60663019 55.94259508 H 51.70395891 40.39572544 54.81753185 H 49.87251327 42.06631024 55.06997892 H 50.37197003 44.48276667 54.98051330 O 51.66628696 51.60252925 56.22285965 N 52.67264586 51.51376727 55.50867255 N 52.67508454 47.86499963 55.04375443 C 53.90340000 46.27420171 54.01523831 C 52.80869840 45.65421229 54.68187168 C 52.07158566 46.65854597 55.30621049 C 52.31890656 49.11367059 55.45090224 C 53.08133217 50.18406365 55.05610075 C 54.23092860 50.03044975 54.23539379 C 54.58508451 48.76689282 53.83523305 C 53.82523237 47.64179926 54.23024485 C 52.50303614 44.22049851 54.71616025 C 53.52422068 43.26529418 54.57013065 C 53.23897148 41.90218657 54.60575074 H 54.65486057 45.78336674 53.40748221 H 51.43742690 49.22419575 56.07566296 H 54.79615344 50.91276839 53.95000175 H 55.46000278 48.60421125 53.20840380 H 54.55553797 43.59655354 54.44944748 H 54.04713948 41.17907607 54.49559488 O 53.36383485 52.47039388 55.14576507 NAME = C23H16F3NO2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H16F3NO2/c24-23(25,26)29-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27-21/h1-12,14H,13H2,(H,27,28) # SMILES : O=c1cc([nH]c2c1cccc2)c1ccc(cc1)Cc1ccc(cc1)OC(F)(F)F # Smarts: Unknown # Reference code: LEPDAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.37088194 28.12408265 39.58155360 C 10.01156010 29.59783084 37.57983082 C 10.68319920 30.49875314 36.66273127 H 9.31373019 27.87101566 39.50166361 H 10.09849148 30.90931641 35.84270356 F 16.74643834 29.59945028 29.19795247 F 18.29290963 30.07427228 27.72242829 O 17.32224713 31.74011877 28.73356231 C 17.75038935 30.45989029 28.88626001 H 14.73919744 31.70482924 29.26554181 F 18.68926542 30.32902138 29.86064853 N 12.77136337 30.24820500 37.77050909 H 13.72916161 30.56112649 37.88157107 C 12.25200393 29.37052284 38.70348789 C 12.01440974 30.80956643 36.77242688 C 10.88602195 29.02174278 38.63364013 C 13.07408728 28.83519263 39.71197517 C 14.06953081 33.45690134 34.06311906 C 14.04530110 31.45958888 35.44638269 C 12.72309648 31.71765337 35.84905341 C 15.32259873 32.27873526 29.98329043 C 12.08720448 32.85980157 35.34147187 C 12.53669635 27.95355559 40.63638190 C 14.71377228 32.94370401 31.04387912 C 15.46928282 33.68829942 31.96129158 C 11.17997817 27.59190120 40.57342651 C 17.48404624 33.08931587 30.73235358 C 14.70338135 32.31330724 34.56728086 C 16.70656614 32.35348334 29.84670304 H 18.56242208 33.13998906 30.59346178 H 15.71854526 32.07490139 34.24767888 H 11.06905688 33.08975377 35.65379294 H 14.55260975 30.55468973 35.78458195 H 13.63174089 32.87808642 31.16427216 H 13.17589259 27.53892150 41.41569032 H 10.76929210 26.89647283 41.30455870 H 14.12849222 29.11370918 39.75838271 C 14.79241258 34.39366915 33.11649826 C 12.75191626 33.71028271 34.46196612 C 16.85599151 33.75094648 31.78902171 H 15.54720488 34.96716564 33.67694911 H 14.07379309 35.13233547 32.73069859 H 12.23826206 34.59564908 34.08393258 H 17.45962376 34.32911347 32.48991072 NAME = C26H19P:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C26H19P/c1-3-12-21(13-4-1)27(22-14-5-2-6-15-22)26-19-20-11-7-8-16-23(20)24-17-9-10-18-25(24)26/h1-19H # SMILES : c1ccc(cc1)P(c1cc2ccccc2c2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: LEPJUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.62141905 21.41385982 20.82055478 C 14.92504819 19.35018964 20.00494896 C 14.71391980 20.65077106 19.54840799 H 14.11906573 22.32993343 21.87405924 H 12.88144477 22.02660012 23.89856821 H 11.29078719 22.85881575 25.61942386 H 14.26202437 18.54748320 19.68157943 H 13.88944351 20.86160561 18.86522028 H 17.56281581 23.59841849 17.76166722 P 15.16857281 23.37439487 19.30241850 C 13.69132755 23.31864968 21.70715985 C 12.76701313 23.80619407 22.68088985 C 12.42862952 23.01467493 23.80310072 C 11.54529488 23.47739769 24.75901332 C 10.97392282 24.75472292 24.61397304 C 11.29239273 25.54622007 23.52353467 C 12.19223513 25.10143591 22.52962704 C 12.55747295 25.89398131 21.36804802 C 12.03944014 27.19071786 21.15081325 C 12.38734818 27.93619748 20.03913880 C 13.27293374 27.40548573 19.08685184 C 13.79883677 26.14145983 19.27214576 C 13.46767004 25.35927284 20.40294346 C 14.04586998 24.04577589 20.60254530 C 16.73654463 24.28166780 19.63713861 C 17.74268368 24.18756876 18.66273356 C 18.96438823 24.83633469 18.83656443 C 18.18898490 25.72132188 20.94576299 C 16.97160774 25.05861197 20.77990327 H 10.27495373 25.12546877 25.36367166 H 10.83121887 26.52874186 23.44132701 H 11.34810191 27.62219128 21.87231843 H 11.97010162 28.93382685 19.90264102 H 13.54422811 27.98577822 18.20526703 H 14.47977127 25.72880146 18.52725162 H 16.20002509 25.14447927 21.54474743 C 16.84138878 20.10890318 21.26456910 C 15.99247113 19.07588220 20.86299760 H 17.28487705 22.21496134 21.14535335 H 17.67883605 19.89976869 21.93084279 H 16.16598810 18.05791185 21.21204682 C 19.18901617 25.60879729 19.97859397 H 19.73883602 24.74781943 18.07434222 H 20.13930579 26.12608555 20.11099253 H 18.35682134 26.32585653 21.83753914 NAME = C18H25NO3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H25NO3/c1-3-5-12-11-6-4-7-14(20)19-9-8-13(16(11)19)15-10(2)18(21)22-17(12)15/h3,10-13,15-17H,1,4-9H2,2H3/t10-,11+,12+,13+,15+,16+,17-/m0/s1 # SMILES : C=CC[C@H]1[C@@H]2OC(=O)[C@H]([C@@H]2[C@@H]2[C@H]3[C@@H]1CCCC(=O)N3CC2)C # Smarts: Unknown # Reference code: LEPRED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.67133151 60.63113916 66.79699478 H 47.44195862 62.58380006 66.01747020 H 47.30045189 62.51704486 67.78028120 H 47.29310599 60.67614400 69.80315010 H 46.77545997 58.16613264 67.43737222 H 46.88984292 58.00925760 69.85634410 C 49.35687968 62.51152510 67.05742761 C 47.86917685 62.13227625 66.91929795 H 49.85922195 62.36118534 66.09110697 O 50.10492231 60.57372871 73.01904115 O 51.04692846 58.93845490 74.24833108 N 47.88832070 59.90089002 67.93379706 C 49.30763314 60.70847155 71.81362202 C 50.11984037 61.37232679 70.69262524 C 49.24745521 61.55050645 69.41754786 C 50.09673900 61.72256399 68.15048177 C 48.22667296 60.37994785 69.28352786 C 48.76024386 59.10184156 69.94520452 C 48.82664970 59.27619544 71.45646019 C 49.81468764 58.36547198 72.19439443 C 50.40111077 59.26254480 73.28380737 C 50.75896250 62.71013659 71.14862777 C 49.78651559 63.75168477 71.61831711 C 47.73725828 58.43676656 67.89126886 C 47.87119870 58.00668530 69.35731539 C 49.25353943 57.05838822 72.74694531 H 48.46077276 61.35320559 72.08959643 H 50.95902999 60.69641868 70.45075993 H 48.67172437 62.47669918 69.56747657 H 51.03533046 62.24133720 68.39027146 H 50.38930703 60.73067223 67.77107573 H 49.41838563 63.58798857 67.27983916 H 49.78446472 58.94219353 69.56250552 H 47.82039272 59.13058999 71.88341949 H 50.66365653 58.13237379 71.52600340 H 51.35472660 63.11606812 70.31825258 H 51.46388219 62.48123997 71.96147438 H 49.31032163 63.57514782 72.58769849 H 48.52401004 57.99726361 67.25737736 H 48.29313275 56.99925392 69.45669318 H 48.92041851 56.39992784 71.93482950 H 48.39580421 57.24818837 73.40651905 H 50.01636962 56.53014805 73.33165886 C 49.47775400 64.86514786 70.94764034 H 48.76920784 65.59376305 71.34089259 H 49.93492376 65.09449970 69.98231307 NAME = C20H18O6:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1 # SMILES : C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: LERBER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.21016569 24.20946907 26.36477664 C 15.70677934 21.43149130 29.38944366 H 14.98485837 20.67772861 29.02268598 H 15.53957933 21.66786478 30.44761927 O 15.57986516 22.63076266 28.60744665 C 22.92748154 16.05253261 19.01379039 H 23.64481426 16.29722960 18.22030925 H 22.27362168 15.20915299 18.72327159 O 23.64209679 15.70841237 20.21242013 C 21.27812557 18.09109667 21.45438804 H 20.56063938 18.78570262 21.02231191 C 22.05835173 17.26632758 20.67283443 C 22.97316657 16.36624508 21.22167974 C 23.14228715 16.24555830 22.58579536 O 22.11885813 17.20559844 19.29703380 O 21.10332034 21.03311611 26.11576791 C 19.93597074 21.20576306 24.06358049 H 19.81787464 21.95741213 23.27418759 C 20.17998666 21.89211527 25.43721453 H 20.67446359 22.86649013 25.24653937 C 22.03965898 20.61488741 25.11958372 H 22.56529070 19.73105511 25.50502060 H 22.78395256 21.41242247 24.93624929 C 21.20840456 20.33992747 23.86216184 H 21.75471766 20.59292474 22.94559379 C 20.65193084 18.89125061 23.76175875 H 20.63662559 18.45628655 24.78168886 O 19.30763720 19.04841265 23.29620170 C 18.79130584 20.17369065 24.01028816 H 18.49083545 19.87365813 25.03002345 H 17.90160300 20.52851492 23.47771782 C 18.95499591 22.13374305 26.28384968 C 18.67821987 21.30950157 27.39242475 H 19.36781480 20.52224992 27.68624931 C 17.50805264 21.55873214 28.08117858 C 16.88812566 23.40399070 26.63993366 C 18.07505952 23.16130733 25.92819053 H 18.31228248 23.79451111 25.07236583 O 17.04285369 20.93199111 29.21754361 C 21.42973355 17.98045054 22.85333647 H 23.85264012 15.53994257 23.01190408 C 22.33957727 17.07006285 23.39560634 H 22.42420447 16.98824991 24.47957656 NAME = C16H15F3N2O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H15F3N2O4/c1-21-13(22)9-10(14(21)23)12(15(24)25-2)20-11(9)7-5-3-4-6-8(7)16(17,18)19/h3-6,9-12,20H,1-2H3/t9-,10+,11-,12-/m0/s1 # SMILES : COC(=O)[C@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)c1ccccc1C(F)(F)F # Smarts: Unknown # Reference code: LESCOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 45.25469163 49.32732112 45.70003739 C 45.83751817 50.13935200 44.78851558 C 43.83526098 49.13633362 45.52681722 H 43.54010563 48.42429807 46.30196604 H 43.31477806 50.09235653 45.66247270 H 43.61624837 48.73786214 44.52902395 O 45.34858968 52.33970293 46.66469279 H 46.18788477 54.88088270 47.81212536 H 46.06495629 55.07755175 46.04685237 F 52.21064028 50.49486985 44.04786648 C 47.29522615 50.36741149 45.17255309 H 49.96045690 50.61490715 44.84199325 H 47.74287637 49.36243830 45.33336266 H 47.41990397 50.55136735 47.36117865 H 51.67199446 55.60768331 42.16507401 H 49.18451456 55.38650881 42.22442533 N 48.00389194 51.17865835 44.20355050 N 47.32747034 53.52857334 46.67795385 O 49.55634215 54.15788150 46.70145066 F 52.05178801 51.53979997 45.96422164 F 53.62863564 52.07088858 44.55816126 C 46.56320017 52.36872973 46.60321520 C 47.51904094 51.18034618 46.46840609 C 49.30204191 51.49993650 44.79652569 C 48.90960576 51.81974325 46.29117218 C 48.70404292 53.30141895 46.57747017 C 46.75000088 54.84472756 46.87098655 C 52.32098831 51.72676906 44.63888050 C 50.00597837 52.61496097 44.04574360 C 49.23005852 53.58036438 43.39441291 C 49.81567345 54.64960911 42.72088270 C 51.20230488 54.77423802 42.68596188 C 51.99360771 53.82004853 43.32072389 C 51.40880173 52.74415412 43.99492699 H 49.68328091 51.43952311 46.96489945 H 48.07016411 50.75561402 43.27925649 H 53.07727504 53.90690746 43.29404320 H 48.14662318 53.47127273 43.42640761 H 47.57381857 55.56498475 46.89653677 NAME = C17H16BrN3O2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H16BrN3O2S/c1-12(13-6-4-3-5-7-13)19-20-16-11-24(22,23)21(2)17-9-8-14(18)10-15(16)17/h3-10H,11H2,1-2H3/b19-12+,20-16+ # SMILES : Brc1ccc2c(c1)/C(=N/N=C(/c1ccccc1)\C)/CS(=O)(=O)N2C # Smarts: Unknown # Reference code: LESDAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.06832599 37.21259668 31.87166801 C 19.69394698 39.08281276 30.98112401 C 17.74283779 37.96272012 29.90346526 H 17.12595953 37.81034198 30.80294048 H 17.08450003 38.15437663 29.05128623 H 18.32411864 37.05422401 29.70143546 Br 23.18100994 38.91780655 34.14393058 C 21.77146370 38.98454728 32.86275035 C 20.83443543 37.95164032 32.81565462 H 20.89879446 37.11206633 33.50492380 S 18.04599582 40.61307507 29.56224622 O 17.56227573 41.35225298 30.70932157 O 17.17587230 40.37412474 28.42946530 N 21.43732302 43.24550049 29.38072742 N 21.55846582 42.16748919 30.18229490 N 18.65653469 39.09510595 30.02972300 C 22.35953419 44.96884754 28.04544568 C 21.22994583 45.78858617 28.23464711 H 20.46956577 45.47319056 28.94722022 H 24.22066985 44.76637255 26.95257856 C 22.50231773 43.70465755 28.79204567 C 23.81862704 42.98230100 28.83665886 H 23.83820138 42.32709223 29.71576293 H 23.95172338 42.34462616 27.94941327 H 24.66303085 43.68016526 28.87376294 C 20.64208434 41.25088456 30.09406978 C 20.66509514 40.12111028 31.02626210 C 21.69038117 40.05137695 31.98578449 H 22.42133691 40.85616851 32.00845985 C 19.58529847 41.33182972 29.02347796 H 19.39803255 42.38973187 28.78375552 H 19.87286965 40.80588764 28.10244932 C 21.09216743 46.97959708 27.53230065 H 20.21516699 47.60535611 27.69797000 C 22.07380298 47.37916741 26.61885456 H 21.96270087 48.31301394 26.06805924 C 23.19600221 46.57583309 26.41891726 H 23.96464727 46.87676715 25.70722768 C 23.34035170 45.38346350 27.12774741 NAME = C7H6N2S:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10) # SMILES : S=c1[nH]c2c([nH]1)cccc2 # Smarts: Unknown # Reference code: MCBZIM03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.55332764 13.88794909 15.74183290 N 20.55332764 16.06855091 15.74183290 H 20.30198934 12.94399053 16.00546068 H 20.30198934 17.01250947 16.00546068 C 23.11566680 14.27795725 13.05303288 C 23.11566680 15.67854275 13.05303288 H 23.77021847 13.74294387 12.36647798 H 23.77021847 16.21355613 12.36647798 C 22.29163563 13.54900527 13.91755828 C 22.29163563 16.40749473 13.91755828 H 22.29260035 12.45997149 13.91651355 C 21.47200351 14.27181413 14.77759395 C 21.47200351 15.68468587 14.77759395 C 19.96750920 14.97825000 16.35675182 H 22.29260035 17.49652851 13.91651355 NAME = C20H19NO5(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H19NO5/c1-24-16-10-12-8-9-21-19(23)14-7-5-4-6-13(14)18(22)20(21,26-3)15(12)11-17(16)25-2/h4-7,10-11H,8-9H2,1-3H3/t20-/m1/s1 # SMILES : CO[C@@]12c3cc(OC)c(cc3CCN1C(=O)c1c(C2=O)cccc1)OC # Smarts: Unknown # Reference code: LETQOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.63283986 29.22199650 43.29872808 H 16.82997608 28.98642272 42.58220490 H 17.52886629 28.57032449 44.17283271 C 15.48301356 31.71615204 41.84675341 C 15.04910769 32.38837980 43.10860126 C 13.68391800 32.50392615 43.37776027 H 12.97860693 32.04334812 42.68760593 C 13.25431618 33.21467818 44.49707040 H 12.18872078 33.29194591 44.71276980 C 14.18260341 33.84036408 45.33705304 H 13.83992592 34.39901950 46.20785394 C 15.54397131 33.74892869 45.06090272 H 16.28725504 34.23150654 45.69461451 C 15.97975584 33.00751580 43.95769589 C 17.42440909 32.86189014 43.67176898 C 17.77103905 31.59333022 42.81578026 C 18.53216217 31.87352334 39.96601126 H 18.92076050 31.49864568 39.00842622 H 18.22727345 32.92048467 39.80013530 C 17.31904255 31.05580495 40.38076943 H 16.47725699 31.16598620 39.68976700 N 16.84198632 31.51938894 41.68541915 O 14.66974094 31.41682563 40.97155426 O 18.27356779 33.61820158 44.10174904 O 17.51980244 30.55757287 43.78994289 H 18.61184040 29.04481649 42.82540377 H 21.67133958 30.31525630 45.46477771 C 19.21624923 31.59689626 42.36311756 C 20.20748904 31.46239491 43.35111018 H 19.89686786 31.31319350 44.38137188 C 21.55625524 31.52182347 43.03101434 C 21.93954492 31.71729183 41.67774522 C 20.95237072 31.83758150 40.70414775 H 21.23164198 31.96751441 39.65977085 C 19.58896709 31.78206808 41.03250250 C 22.23120623 31.24936681 45.29537726 H 21.63629501 32.10064628 45.66220468 H 23.18047847 31.20580543 45.83826035 C 23.70996779 31.96206017 40.10463747 H 23.37944333 31.14357514 39.44490247 H 24.80354367 31.97603631 40.14349136 H 23.34653447 32.92198803 39.70409307 O 22.57974863 31.40912860 43.92426840 O 23.28002443 31.75925932 41.44581701 NAME = C24H2F10O4S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C24H2F10O4S2/c25-9-7(10(26)14(30)17(33)13(9)29)21(37)5-1-3-19(35)20(36)4-2-6(40-24(4)23(3)39-5)22(38)8-11(27)15(31)18(34)16(32)12(8)28/h1-2H # SMILES : O=C(c1c(F)c(F)c(c(c1F)F)F)c1sc2c(c1)C(=O)C(=O)c1c2sc(c1)C(=O)c1c(F)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: LEVDOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 159, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 78.86288955 78.55428818 92.84629052 F 80.29097082 80.65077468 77.78607969 F 78.13990525 80.22690521 79.41408684 F 78.41866944 78.74926954 81.67362101 F 77.36056161 79.73798626 94.25494926 F 79.32876068 80.03802151 96.12386393 O 79.87855314 81.84916134 88.40804495 O 80.02317960 81.94297463 85.62440207 C 80.17213502 79.23202315 89.78268052 H 80.01911091 80.00334392 90.53420500 C 80.21568796 79.50121319 88.39950922 C 80.36884194 79.59900799 85.51030510 C 80.14272839 80.87974815 86.20541547 C 80.06063079 80.82684866 87.77240364 H 80.39701108 80.24452562 83.40544537 C 80.43052230 79.92355425 78.89662521 C 79.33248458 79.71084507 79.73280478 C 79.49497957 78.95302330 80.89172677 C 78.57983681 79.23528565 94.02946341 C 79.58401406 79.38440507 94.98839607 S 80.58888303 76.94394599 88.62629862 S 80.77603551 77.06198498 85.15259494 F 83.01488920 78.10918798 80.67285598 F 82.34003761 77.67221649 93.37641352 O 81.19183430 76.31578601 82.31668049 O 80.70114359 76.00597843 91.43341173 C 80.35385128 77.89188948 90.06948278 C 80.43408734 78.34131093 87.63977207 C 80.51058512 78.38985361 86.20900205 C 80.69076807 78.10573927 83.75978149 C 80.88784171 77.49462494 82.44621397 C 80.72542289 78.38722853 81.23401687 C 81.80724973 78.60952805 80.37644317 C 80.41168727 77.19277298 91.35232271 C 80.12233067 78.00343993 92.59796925 C 81.10807234 78.16064601 93.57715868 F 82.72556662 79.59569333 78.42143089 F 81.81626226 79.00879354 95.67879346 C 80.47321898 79.42389148 84.11530644 C 81.67468449 79.37600894 79.21942311 C 80.85493930 78.85006019 94.76224477 NAME = C21H15Br2ClO5:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C21H15Br2ClO5/c1-11(28-20(26)12-2-6-14(22)7-3-12)16-10-17(25)18(24)19(16)29-21(27)13-4-8-15(23)9-5-13/h2-11,18-19H,1H3/t11-,18-,19-/m0/s1 # SMILES : Brc1ccc(cc1)C(=O)O[C@H](C1=CC(=O)[C@@H]([C@H]1OC(=O)c1ccc(cc1)Br)Cl)C # Smarts: Unknown # Reference code: LEZQOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 123, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.57240847 26.56078448 23.90272777 O 31.07097833 22.20963966 22.87086200 O 29.90763532 20.33077902 23.42988488 C 29.96783172 25.41832939 24.00426447 C 30.67282035 24.79598310 25.13520340 H 31.01527223 25.36387289 25.99729917 C 30.81634926 23.46929594 24.94486742 C 30.16311623 23.01292445 23.65438110 H 29.25826931 22.41838561 23.84844272 C 29.84172037 24.31431200 22.92111067 H 30.60870786 24.49670103 22.15594051 C 31.47927363 22.48213248 25.85787562 H 32.12031779 21.82342377 25.25333475 C 30.83462800 20.86103463 22.84617807 C 31.85360344 20.14647918 22.03945549 H 32.42112591 17.00228263 20.83416069 C 31.65116321 18.78329394 21.78187232 H 30.75444139 18.30184786 22.16947854 O 32.32393537 23.16695217 26.81415534 C 30.46972158 21.65875243 26.65404581 H 29.83861211 22.31004994 27.27126814 H 31.00187764 20.95467864 27.30460205 H 29.83177324 21.08364278 25.97225127 H 32.82759085 24.19382172 28.93500250 H 34.21295661 25.40792651 30.60487935 Br 34.99611898 17.72545734 19.55700716 C 33.00725594 20.77990950 21.55476004 H 33.17688967 21.83348053 21.76629732 C 33.94589917 20.06228841 20.81902261 H 34.84584648 20.54772329 20.44715703 C 33.71986986 18.70835821 20.56627116 C 32.57844659 18.05882351 21.04120599 O 33.98654700 23.21767437 25.25877993 C 33.57763857 23.49035525 26.37147152 C 34.35982492 24.20691982 27.41164904 C 33.84032400 24.49971773 28.68091679 C 34.61271988 25.17882217 29.61912462 C 35.91048007 25.56403926 29.27902968 C 36.44714050 25.28253649 28.02106995 H 37.46077199 25.59189963 27.77448561 C 35.66579512 24.60374333 27.09230656 H 36.05706071 24.37143675 26.10280792 Br 36.96944057 26.49266747 30.55567885 NAME = C9H12BrNO3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H12BrNO3/c1-14-9(13)11-5-2-3-6(11)8(10)7(12)4-5/h2-3,5-8,12H,4H2,1H3/t5-,6+,7-,8+/m1/s1 # SMILES : COC(=O)N1[C@@H]2C=C[C@H]1[C@@H]([C@@H](C2)O)Br # Smarts: Unknown # Reference code: MAQHES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.57759049 33.66492101 29.02148488 H 23.88688580 33.90552352 29.66835168 H 25.04757711 36.36497487 28.44603228 N 26.88699286 36.17897189 31.28866160 C 26.54160065 36.79604493 30.01164552 C 25.36635361 35.97882633 29.42052403 C 25.70879667 34.46978708 29.30545894 C 26.54042931 33.93289542 30.49349196 C 27.61492121 34.95934754 30.93302273 C 28.41622332 35.44226063 29.72856152 C 27.79750351 36.49894263 29.18933765 C 27.02020383 36.78485651 32.50449840 O 26.48152428 38.04044067 32.48276410 H 26.28660195 37.85333870 30.12079518 H 26.32701184 34.39597932 28.39840799 H 26.98958607 32.97476840 30.19771778 H 25.88482597 33.74136864 31.35455617 H 28.20550942 34.60696549 31.78500941 H 29.29224502 34.92877571 29.33873884 H 28.06052205 37.02551292 28.27495713 O 27.52668536 36.26524763 33.48695793 C 26.49422569 38.70952051 33.75494162 H 27.51915717 38.82010062 34.13006906 H 25.90167144 38.15355620 34.49237572 H 26.04657869 39.69025186 33.56915856 NAME = C17H16N4O3S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H16N4O3S2/c1-11-3-5-14(6-4-11)20-26(23,24)15-9-7-13(8-10-15)18-17(22)16-12(2)19-21-25-16/h3-10,20H,1-2H3,(H,18,22) # SMILES : Cc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)NC(=O)c1snnc1C # Smarts: Unknown # Reference code: LIDBIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.95979596 31.29662363 39.79588876 O 16.23717142 29.57056436 38.45023427 N 17.43828735 31.22014633 39.94863135 C 17.20998346 32.64767710 35.48773318 H 17.83351932 32.40657626 34.63323442 C 17.03134407 31.73037611 36.51875164 H 17.50963123 30.75452244 36.46400163 C 16.23205614 32.05078680 37.61903328 C 15.59772193 33.29409274 37.69584306 C 18.75372521 31.18219802 39.40364732 C 19.52793715 32.34603866 39.35538259 H 19.11026717 33.28874627 39.71310728 C 20.82440159 32.30697666 38.84439565 C 20.57637155 29.96492013 38.38949317 H 20.97920201 29.02303578 38.01323734 C 19.29156469 29.98129499 38.92293467 H 18.69415975 29.07302750 38.96688514 H 17.24715282 32.05592331 40.50139124 S 15.87614740 37.05904963 32.47236972 N 16.57291827 38.08399356 31.27668149 N 17.75699668 37.68844280 30.98361452 C 19.56963600 36.04841614 31.34581150 H 19.50505161 35.13186296 30.74430477 H 20.13224397 36.80246388 30.78568155 C 18.20719332 36.57741529 31.64724290 C 17.27237535 36.08019398 32.55386211 O 18.22738616 33.97677243 33.10094678 N 16.68049864 34.87731964 34.55879897 H 20.11146865 35.78479150 32.26139957 C 17.45151105 34.87408383 33.41110568 C 16.57366740 33.89844369 35.55688967 H 14.96481330 33.52768775 38.55044794 C 15.76513327 34.20810650 36.66623916 H 15.25904091 35.17405482 36.71432599 H 16.14351991 35.72286854 34.72909834 H 21.41560183 33.22362608 38.82148890 C 21.37147792 31.12040374 38.34328124 C 22.76967298 31.07487937 37.78698975 H 23.43065031 30.46618886 38.42155896 H 22.78737220 30.62841389 36.78295856 H 23.20704034 32.07829363 37.71769872 NAME = C14H14N2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H14N2/c1-10-6-4-5-7-14(10)12(3)11(2)13(8-15)9-16/h4-7,12H,1-3H3/t12-/m1/s1 # SMILES : N#CC(=C([C@H](c1ccccc1C)C)C)C#N # Smarts: Unknown # Reference code: RADQUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.68538907 33.08062188 43.88904769 C 26.37972916 32.49076901 42.80643531 C 25.66565140 31.67661411 41.91805382 C 24.29949335 31.44462313 42.06963306 C 23.61889988 32.02852947 43.13535187 C 24.31443595 32.83673531 44.03395301 C 26.43400785 33.98414536 44.86269347 C 25.61495383 36.03226752 43.51440918 C 25.74881495 34.18558828 46.23001506 H 26.20091223 31.21322182 41.08783915 H 22.55211849 31.85439224 43.27365053 H 23.77281623 33.28163055 44.86781322 H 24.66952859 35.95651213 44.06939710 H 25.43909399 35.52738238 42.55191929 H 25.83728858 37.08586334 43.31831596 H 24.81325627 34.75493841 46.15719847 H 25.52372446 33.21194046 46.68335770 C 26.71488214 35.34123804 44.24640967 C 27.95125088 35.91516121 44.37470212 C 29.02281204 35.25101710 45.04870297 N 29.89425829 34.70396109 45.59564588 C 28.24915935 37.20634362 43.83947152 N 28.48851339 38.25756174 43.39778210 C 27.85263660 32.71270186 42.57702468 H 27.40423915 33.51104641 45.07265873 H 26.42026791 34.73088313 46.90431768 H 28.22203717 32.05267907 41.78389639 H 28.07062643 33.74653042 42.27005350 H 28.45303079 32.51975891 43.47731518 NAME = C18H23NO3S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H23NO3S/c1-13-6-8-17(9-7-13)23(21,22)19-11-15-10-16(20)5-3-4-14(2)18(15)12-19/h4,6-9,15,18H,3,5,10-12H2,1-2H3/b14-4-/t15-,18-/m0/s1 # SMILES : O=C1CCC=C([C@H]2[C@@H](C1)CN(C2)S(=O)(=O)c1ccc(cc1)C)C # Smarts: Unknown # Reference code: LIKNID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.89243873 35.96567547 25.74287973 H 30.04462589 36.22640019 25.09279985 H 30.51954558 35.35826362 26.57788484 C 31.89264934 35.18722252 24.88899369 C 32.51775360 33.92868311 25.46445778 H 31.73124937 33.27741808 25.87702888 H 33.01582107 33.40393318 24.63916184 C 31.93586570 36.19834980 29.55996000 H 31.91410925 35.28154156 30.16113601 H 30.90312459 36.56204357 29.45441022 S 31.05194027 40.43379705 28.45741227 O 31.99835012 40.78069520 29.49743248 O 29.62093523 40.44849485 28.67831909 N 31.43356039 38.89361104 27.98392899 C 30.56399218 38.16384259 27.04042209 H 29.80919231 37.58833787 27.59805353 H 30.02852318 38.84367697 26.36237371 C 31.53306970 37.25671958 26.26711109 H 31.90642882 37.81539779 25.39493951 C 32.74755906 37.08003456 27.23602198 C 31.39824575 41.45386144 27.03668202 C 30.39489374 41.69435833 26.09088593 H 29.38211513 41.34189808 26.27965314 C 30.69843462 42.41378663 24.93902636 H 29.91176539 42.60787324 24.20810469 C 31.99289661 42.90412032 24.70581286 C 32.97660053 42.66358039 25.67396756 C 32.69102095 41.94503691 26.83403538 C 32.30589155 43.67267656 23.45072601 H 31.62351114 44.52490963 23.32493896 H 32.19331221 43.03678798 22.56053037 C 33.55474295 34.24253720 26.58287813 H 34.26780660 34.98387018 26.18963603 H 34.13360955 33.32436744 26.75323687 C 32.95435533 34.68936803 27.88730339 H 32.77168762 33.89543262 28.61730941 C 32.58123529 35.93895870 28.22502357 H 33.64789597 36.89034904 26.63553903 H 32.46807234 36.96889818 30.13596642 C 32.84353063 38.48537988 27.84213336 H 33.39117173 39.14769490 27.14752479 H 33.34858087 38.52078829 28.81311587 H 33.98414151 43.05343984 25.52235080 H 33.45396928 41.78656940 27.59452552 H 33.33211479 44.05850666 23.45962592 NAME = C23H20N4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H20N4/c1-15-8-6-9-16(2)23(15)25-17(3)18-12-7-13-21(26-18)22-14-24-19-10-4-5-11-20(19)27-22/h4-14H,1-3H3/b25-17+ # SMILES : C/C(=N\c1c(C)cccc1C)/c1cccc(n1)c1cnc2c(n1)cccc2 # Smarts: Unknown # Reference code: LILVUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.94251804 15.50799998 21.66235186 C 20.57047300 17.10855804 20.33835075 H 20.08836920 16.66602580 19.46683146 C 21.25361592 18.30063673 20.21629902 H 21.33205953 18.82755079 19.26572260 C 21.79623305 18.20848167 22.61386060 C 21.08737212 16.98494634 22.70839038 H 21.03666444 16.49535841 23.68062552 N 22.55420380 20.05507924 21.22007286 C 23.11329922 20.53490725 22.31038494 H 23.65825234 21.47638357 22.23507885 C 21.87931405 18.87475092 21.34723956 N 22.38487308 18.73084511 23.72165979 C 23.03504385 19.87655745 23.57820081 C 23.61704510 19.82969701 26.02082542 H 23.07692141 18.88932185 26.10726180 N 24.33640761 21.62968553 24.59327059 N 26.22304311 24.05533734 26.38567619 C 23.68635446 20.46689777 24.77365470 C 24.24670832 20.42891369 27.10855694 H 24.21181172 19.95911157 28.09171382 C 24.92012555 21.63218503 26.92768775 H 25.42924639 22.14493802 27.74109194 C 24.94002589 22.20126118 25.64500639 C 25.64689428 23.49223845 25.38670744 C 25.62745673 24.02748836 23.98222904 H 26.18018835 24.97026459 23.91942685 H 24.59297381 24.18153607 23.64678330 H 26.06222998 23.29551693 23.28837927 C 26.92105861 25.27035505 26.27912146 C 26.24178129 26.48305037 26.52545619 C 26.97769581 27.67153584 26.51658103 H 26.45847804 28.61263637 26.70563793 C 28.35054080 27.67014892 26.27509603 H 28.90843086 28.60611721 26.27576160 C 29.00584461 26.46272665 26.03896013 H 30.08105586 26.45340831 25.85233597 C 28.31186063 25.24930512 26.03832360 C 24.76028740 26.48021890 26.78458420 H 24.41450177 27.47387541 27.09345254 H 24.49474127 25.75788424 27.57009831 H 24.18911493 26.19166791 25.88866548 C 29.01422186 23.94410883 25.78330527 H 30.10140547 24.08336454 25.75235191 H 28.70765678 23.49524771 24.82585707 H 28.77826986 23.20599122 26.56361367 NAME = C19H25N3O:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H25N3O/c1-18(2)16(20-15(23)14-10-6-5-7-11-14)21-17(19(18,3)4)22-12-8-9-13-22/h5-7,10-11H,8-9,12-13H2,1-4H3/b20-16- # SMILES : O=C(c1ccccc1)[N]C1=N[C](C(C1(C)C)(C)C)N1CCCC1 # Smarts: Unknown # Reference code: LIQPUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.66593401 12.93718878 17.24542624 C 7.07195118 14.37305205 17.05984490 C 8.18863023 14.84301402 17.76431127 C 6.75871522 16.58628384 16.11901880 C 6.36064582 15.25488508 16.23518777 H 5.49809731 14.88924622 15.68036043 N 5.57191293 12.50921375 16.49620106 C 4.37604590 12.49102163 16.95467180 N 3.98034870 12.96293453 18.19552927 C 2.73017008 12.58871304 18.38822485 C 3.18071596 11.98773489 16.14141658 C 2.16631070 11.64996576 17.30794313 C 2.70124268 13.17932879 15.28074767 H 2.44172835 14.05548553 15.89059581 H 1.83040668 12.91129670 14.66754201 H 3.51047964 13.47284454 14.59999266 C 3.52854855 10.82181865 15.21690681 H 4.24415537 11.16054857 14.45775370 H 2.63439890 10.44776143 14.69615459 H 3.99897449 9.98827698 15.74997704 C 0.69853141 11.85492348 16.90865085 H 0.01063633 11.42397995 17.64542539 H 0.50141161 11.34082183 15.95723493 H 0.43664762 12.91174648 16.77733994 C 2.35905942 10.20430901 17.82288152 H 3.41018687 9.99353910 18.05668355 H 2.01551202 9.47692140 17.07588644 H 1.77445393 10.03602323 18.73762160 N 2.09278940 12.98518256 19.50213493 C 2.78753453 13.85533156 20.47242749 H 3.21661616 14.72233939 19.95639399 H 3.62715510 13.30360154 20.92328748 C 1.70074743 14.20241677 21.49058530 H 2.11590088 14.41221156 22.48293257 H 1.14293657 15.09333839 21.16641465 C 0.79027060 12.96820757 21.46641466 H -0.21490251 13.15603214 21.86179769 H 1.23776915 12.15416731 22.05506042 C 0.76358709 12.58527662 19.98315892 H 0.58954688 11.51324618 19.83233875 H -0.02703917 13.13710708 19.44864649 H 6.20239301 17.26585690 15.47277587 H 8.72684384 14.14011553 18.39943878 C 8.58552410 16.17267980 17.64934869 H 9.45460294 16.53119474 18.20162502 C 7.87110983 17.04799554 16.82596007 H 8.18297073 18.08879535 16.73400480 NAME = C20H16Br2N2O2S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H16Br2N2O2S/c1-14-2-12-19(13-3-14)27(25,26)24-23-20(15-4-8-17(21)9-5-15)16-6-10-18(22)11-7-16/h2-13,24H,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)NN=C(c1ccc(cc1)Br)c1ccc(cc1)Br # Smarts: Unknown # Reference code: LISFUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 121, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 44.05348563 32.28166957 43.12708159 O 42.87580041 32.89114802 42.56503942 C 45.52827159 34.23275564 41.86218091 H 44.63622700 34.85061044 41.94772628 H 43.02662259 36.43175957 44.69166570 H 46.73430781 35.78609478 41.00055794 C 45.50030336 32.90345683 42.29506195 Br 44.52826790 40.99425067 46.13503021 C 43.68641805 38.38568643 45.31043092 H 42.82904217 38.90478826 44.88595879 C 45.03092039 34.86463679 45.60474887 C 44.68248274 39.10294710 45.97936567 N 44.20406307 34.26516994 44.80152957 C 45.78098645 38.45528152 46.53921986 N 44.25120060 32.90438510 44.70701448 C 46.01345830 33.83394170 47.69381826 H 45.13122878 34.14819357 48.25150339 C 43.79797920 37.00572739 45.20280511 C 45.88302257 37.06988758 46.42370027 C 44.90098269 36.32364821 45.75137075 H 45.03197461 32.42565892 45.17973056 C 46.63423480 32.09450987 42.19762601 H 46.59105514 31.06266666 42.54280834 C 47.86371356 33.95754629 41.22152516 C 49.12364602 34.51955153 40.62185858 H 49.26980818 35.57034814 40.90324104 H 49.08112532 34.48158354 39.52278055 H 50.00849161 33.95217635 40.93515358 C 46.70872865 34.74749283 41.33334983 C 47.80350694 32.62567802 41.65694283 H 48.68808124 31.99270971 41.57281430 Br 49.54567500 31.78924092 48.51073331 C 46.11510855 34.13746042 46.32967094 C 47.25759001 33.72619144 45.62472609 H 47.35004482 33.96028311 44.56350602 C 48.28004544 33.02894373 46.26716907 H 49.16479712 32.71563618 45.71638082 H 46.54954962 39.02383306 47.05913714 C 47.02850526 33.13586149 48.34740281 H 46.94460249 32.90145426 49.40680266 C 48.15444277 32.74029929 47.62554145 H 46.74610074 36.56642193 46.85772854 NAME = C10H13ClO3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H13ClO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3/t9-,10+/m0/s1 # SMILES : ClC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C # Smarts: Unknown # Reference code: POKWOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.73163910 42.44876509 44.70624968 C 42.76106826 40.97452244 43.08775580 C 42.40535569 39.43936707 43.19265250 C 41.73498750 41.93997614 43.63260855 C 42.03502380 39.01314196 44.61795416 C 41.33535982 38.93512683 42.22303148 H 42.45408939 41.27030920 40.93315038 H 41.05036736 39.41086083 44.89756664 H 42.75763265 39.35130369 45.36966714 H 41.97166792 37.91869507 44.67617337 H 41.31894684 37.83688037 42.24344906 H 41.49241417 39.24802479 41.18547094 H 40.34021837 39.28211754 42.52593899 O 43.93716466 41.08668769 43.94177440 O 45.69711983 39.71479016 44.33879656 C 44.64947352 39.91326325 43.78186847 C 43.87386274 39.05845311 42.78375534 C 44.06471746 39.83110820 41.43932641 C 43.27567877 41.15027668 41.64579647 C 44.27934812 37.60038853 42.76440997 H 45.12833280 40.00014753 41.23199539 H 43.66100255 39.23716300 40.60951750 H 43.90680931 42.04433941 41.59059005 H 44.12911428 37.12580385 43.74213797 H 45.34561193 37.50865698 42.52070426 H 43.70780627 37.04096581 42.01211996 NAME = C18H16N4O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H16N4O2/c1-13(23)17-19-22(16-11-7-4-8-12-16)18(14(2)24)20-21(17)15-9-5-3-6-10-15/h3-12H,1-2H3 # SMILES : CC(=O)[C]1[N]N(c2ccccc2)[C]([N]N1c1ccccc1)C(=O)C # Smarts: Unknown # Reference code: LIVPEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.14787164 28.62819787 41.79900573 C 19.03488518 28.99994747 41.50545377 H 18.73166334 28.06540777 41.97736286 C 20.78437985 30.50697122 40.81463722 C 18.06825535 29.88124378 41.01740942 H 17.00990171 29.63708343 41.09964044 C 18.47025351 31.07456943 40.41401365 H 17.72740124 31.76470774 40.01485751 C 19.82239056 31.38375922 40.29798254 H 20.13621053 32.29908188 39.79540311 O 21.31119137 32.56144384 42.85392842 C 25.38723107 29.19215588 40.73825877 C 25.06354142 27.72091272 40.71730909 H 25.86435002 27.16599343 41.21475842 H 24.99264398 27.38908176 39.66947571 H 24.09235195 27.51843881 41.18278645 C 27.93894829 32.41669508 37.66252011 H 28.82576948 32.67053095 37.08320509 C 27.23731375 31.23935588 37.39550835 H 27.56866698 30.57183069 36.60048211 C 24.25571228 30.13413132 40.38347145 C 22.67157276 32.11307779 40.96540168 C 22.00900892 33.02980055 41.97249179 C 22.26537822 34.50471788 41.80357087 H 21.94777537 35.03414281 42.70664825 H 21.67782943 34.87007741 40.94660400 H 23.31881396 34.70409088 41.57680420 C 25.66792291 31.76592530 39.15548980 C 26.35790761 32.95251393 39.42184979 H 26.00903978 33.60658476 40.21684597 C 27.48821320 33.26979757 38.67162520 H 28.02815587 34.19170746 38.88738453 C 26.09752282 30.91815909 38.12697995 H 25.53050747 30.01638738 37.89422679 N 23.86081685 32.43987214 40.58006237 N 24.48933997 31.42183397 39.86484960 N 23.07763684 29.80678327 40.80141062 N 22.15365192 30.84055634 40.65851120 O 26.48569625 29.63879213 41.01602330 NAME = C25H21NOP:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C25H21NOP/c27-25-20-12-4-11-19-24(25)26-28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-20,28H # SMILES : O=C1C=CC=C[CH]/C/1=N/P(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LIXGAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.69458740 19.43379400 37.50455329 C 33.47126833 21.52257120 38.11191571 C 33.60783642 20.13202317 38.02634891 H 34.01731131 23.55407493 37.89480004 H 34.61024597 18.34464373 37.53190488 H 32.53851925 21.87532766 38.55926366 H 32.77921833 19.53503373 38.40892715 C 36.22971115 25.19940910 32.34778976 C 37.19158358 23.16222917 33.22292412 C 36.49155903 25.84099420 33.56034625 C 40.43872389 22.99768488 33.99316587 C 42.17985089 21.33104034 33.80119149 C 36.57212047 23.85622000 32.18422532 C 41.64476355 22.56845873 33.43952427 H 35.75307887 25.74470115 31.53318205 H 37.47054029 22.11670807 33.08890288 H 40.02525757 23.95876131 33.68677631 H 43.12114807 20.99398633 33.36671543 H 36.36156616 23.34658637 31.24409267 H 42.16359053 23.20010178 32.71821249 P 38.21964984 22.79363270 35.75586896 O 36.25370494 23.53653376 36.84859869 N 37.55069731 21.35722671 36.15530425 C 36.34973271 21.22100613 36.73256776 C 38.98210217 23.79369459 37.08434652 C 39.74986720 22.19524584 34.91446846 C 35.62818386 22.46685916 37.10798135 C 37.45717315 23.80502851 34.44028458 C 39.72498148 24.94931152 36.81104579 C 37.09055588 25.14575117 34.60980528 C 35.88072943 19.90697431 36.94492399 C 38.88654795 23.33194896 38.40241927 C 40.29282335 20.95285136 35.26864756 C 40.34165768 25.64754618 37.84942646 C 41.49965827 20.52473736 34.71538263 C 40.24180927 25.18559197 39.16239612 C 39.51858558 24.02313931 39.43480466 H 39.83103189 25.31200151 35.78939648 H 37.25144874 25.63844203 35.56650137 H 38.31653775 22.43000302 38.62120536 H 39.74691011 20.32305952 35.96914189 H 41.90811489 19.55381208 34.99690851 H 40.72952008 25.72907325 39.97150398 H 39.44045343 23.65375783 40.45726110 H 36.58317616 19.14618431 36.59937070 H 36.21539964 26.88665943 33.69626771 H 40.90784576 26.55235015 37.62822546 NAME = C10H12N2O3PS:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H12N2O3PS/c1-7(13)11-16(17)12(2)9-6-4-3-5-8(9)10(14)15-16/h3-6,16H,1-2H3,(H,11,13) # SMILES : CC(=O)N[P@]1([S])OC(=O)c2c(N1C)cccc2 # Smarts: Unknown # Reference code: POMCAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 20.87366505 22.87738716 13.99309896 O 18.64306737 21.84397002 15.69241285 O 17.18423057 20.52374887 16.75354010 O 17.55423611 24.32320904 17.26756908 N 20.42174347 23.13479833 17.03204576 N 18.75406427 24.43919278 15.32775834 H 18.87761594 24.91531985 14.43818916 C 18.14368407 21.23685847 16.87339910 C 18.90363634 21.50947616 18.09324440 C 19.99003332 22.41844661 18.14999275 C 21.50358572 24.11103749 17.17117062 H 21.70412268 24.55142772 16.18917499 H 21.22288049 24.90951189 17.87305840 C 17.76851864 24.88753581 16.20628689 C 16.99726309 26.09952333 15.72820205 H 17.66229207 26.88278686 15.34074168 H 16.31469938 25.80671795 14.91749022 H 16.40688668 26.49353637 16.55967071 C 18.50349850 20.81936802 19.24781726 H 17.65973665 20.13779127 19.15311112 C 19.15422518 20.99850409 20.45806437 H 18.83390979 20.45488886 21.34497311 C 20.22666965 21.89256148 20.51587113 H 20.75417009 22.05433655 21.45606743 C 20.63876007 22.59244968 19.38789616 H 21.47100758 23.28475242 19.47546973 H 22.42832311 23.62638275 17.51280151 NAME = C18H24N2S2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H24N2S2/c1-6-21-16(22-7-2)14-13-8-9-18(5,17(13,3)4)15(14)12(10-19)11-20/h13H,6-9H2,1-5H3/t13-,18+/m1/s1 # SMILES : CCS[C]([C]1C(=C(C#N)C#N)[C@]2(C([C@@H]1CC2)(C)C)C)SCC # Smarts: Unknown # Reference code: LIYDAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.06043853 22.11731688 26.66361232 H 20.45181055 23.09644230 28.01423841 H 21.25397599 21.55074846 28.32563783 C 21.84008937 25.41542127 26.69202540 H 21.67995315 25.78687981 27.71058316 H 20.86404357 25.10061623 26.29841092 H 22.18376919 26.26031985 26.07916322 C 22.83651015 23.72386420 25.17792378 H 23.11182383 24.53367693 24.48794520 H 21.83172269 23.38495490 24.89105820 S 25.66965573 27.11782531 28.68946787 S 23.19662224 26.92538797 30.29111886 N 21.30785605 21.47006636 30.96093915 C 24.29469619 26.14309968 29.18232376 C 23.92894342 24.96298378 28.57008545 C 23.00796918 23.92984436 28.99812468 C 22.78201579 23.49246092 30.29537649 C 23.46706414 24.04024136 31.41457237 C 21.96045744 22.37982867 30.63023927 C 22.61309344 23.15878366 27.72833978 C 23.85836088 22.23548669 27.50442434 H 24.07990509 21.64274940 28.39969858 H 23.64351765 21.52660130 26.69346847 C 24.99182346 23.22737387 27.13015406 H 25.42255411 23.00603892 26.14528138 H 25.81498228 23.20351701 27.85435743 C 24.26996679 24.60307118 27.13539903 H 24.78159275 25.40777571 26.59488045 C 22.84081857 24.25312761 26.61764382 H 23.52886570 22.89331906 25.00374720 C 27.05332534 25.92332523 28.55438654 H 26.88241034 25.25827370 27.69934088 H 27.89674633 26.57722119 28.28953825 C 27.33113437 25.14849874 29.83558364 H 28.19711413 24.48651100 29.69241099 H 26.47573412 24.52643399 30.12693463 H 27.55075527 25.82564129 30.67037414 H 24.81773473 28.45958152 31.23391613 N 24.04731622 24.42418916 32.35233731 C 24.24852485 27.61161278 31.62963710 H 24.93678348 26.81423777 31.93361412 C 23.34226155 28.02172717 32.78413183 H 22.81927757 27.15304791 33.20216311 H 23.94909380 28.46989980 33.58246680 H 22.59538765 28.76583645 32.47536025 NAME = C18H25NO4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H25NO4/c1-16(2)13-21-18(23-22-16)11-9-17(3,10-12-18)15(20)19-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,19,20)/t17-,18+ # SMILES : O=C([C@]1(C)CC[C@]2(CC1)OCC(OO2)(C)C)Nc1ccccc1 # Smarts: Unknown # Reference code: LOCNAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.71261727 52.25037691 54.77426973 H 50.91878319 54.10809108 52.98902854 N 54.33185592 53.04335212 53.23332557 H 54.67731942 53.90574633 53.63951574 O 52.52832672 51.62950158 53.24154877 C 52.92450457 52.76211358 57.39886010 C 53.96711816 53.53643707 56.57624003 H 54.61781786 52.79062510 56.09683673 H 54.61367518 54.12870924 57.23441358 C 53.28388150 54.42949323 55.53756052 H 54.03278541 55.02665335 54.98971290 H 52.66599667 55.17650488 56.06036327 C 51.98849212 51.97097228 56.48895122 H 51.22497570 51.49368884 57.11657090 H 52.56812011 51.17256322 56.00580678 C 51.33246457 52.86887497 55.43460643 C 52.34921318 53.65540790 54.58136019 C 51.59855792 54.64346443 53.66443471 H 52.29290847 55.23391215 53.04997042 H 51.00314936 55.34145116 54.26956146 C 53.07483655 52.65433178 53.63697055 C 55.22373174 52.42452347 52.33927673 C 56.46093943 53.05856338 52.13248012 H 56.68425863 53.98793492 52.66112086 C 57.39968555 52.51291438 51.26328962 H 58.35328979 53.01990826 51.11674804 C 57.12141114 51.32398780 50.58519685 H 57.85488040 50.89405625 49.90414405 C 55.89345494 50.69496924 50.79203331 H 55.66427601 49.76608599 50.26948447 C 54.94062963 51.22898572 51.65988499 H 53.98637131 50.73787440 51.82070371 O 53.52046832 51.77894503 58.23741487 O 54.39668628 52.46973213 59.20780640 O 52.09315771 53.63158122 58.18154365 C 53.54810216 53.22089650 60.11719460 C 52.78351470 54.24920475 59.26515682 H 52.01111172 54.75625924 59.85911398 H 53.49208640 55.01351404 58.89761103 C 54.55562734 53.91845909 61.02535380 H 55.10980750 53.18323304 61.62199444 H 54.03231816 54.59620058 61.71335594 H 55.27416475 54.50432107 60.43793639 C 52.61619749 52.29342541 60.89708003 H 51.88083238 51.82575234 60.23395870 H 52.07664064 52.85835580 61.66951641 H 53.19774185 51.50204784 61.38612565 NAME = C14H19N:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H19N/c1-2-4-15(3-1)14-8-11-5-12(9-14)7-13(6-11)10-14/h1-4,11-13H,5-10H2/t11-,12+,13-,14- # SMILES : C1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)n1cccc1 # Smarts: Unknown # Reference code: REBKUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.69425390 43.16131356 45.92557659 C 40.94285442 43.53361487 44.57872026 H 41.66280729 43.09206043 43.89831689 H 41.18462139 42.37557284 46.49007454 N 39.32813235 44.85889950 45.39383618 C 38.28755058 45.89800176 45.52824024 C 38.67621940 46.88831923 46.65030337 C 38.12597397 46.68719801 44.21536854 C 36.93137654 45.24119968 45.87488420 C 37.03746067 47.76530534 44.37439626 C 35.69563937 47.09830011 44.72297932 C 35.84493980 46.31826359 46.04025459 C 36.24901794 47.28527285 47.16831676 C 37.43525611 48.74041089 45.49591826 C 37.58603335 47.96187051 46.81394718 C 39.69794902 43.99186186 46.40132344 C 40.08962760 44.57901575 44.27829163 H 36.66399914 44.53133910 45.07711026 H 39.08189666 47.16080559 43.94400111 H 39.64596488 47.34647090 46.40227579 H 34.89146207 45.83014854 46.29400723 H 35.38613509 46.41931931 43.91259676 H 35.46637488 48.04681501 47.31178615 H 38.38076635 49.24602804 45.24319159 H 37.02822846 44.65665058 46.80160251 H 37.85407701 46.00146270 43.39830935 H 39.97352056 45.13589193 43.35869569 H 36.34073303 46.73969255 48.12106741 H 39.22924598 44.02778417 47.37711243 H 36.67125207 49.52651680 45.60250228 H 38.81433702 46.34275559 47.59537024 H 37.87875345 48.65031255 47.62149056 H 36.94395798 48.31182734 43.42354584 NAME = C29H17NO:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C29H17NO/c31-30-17-5-6-20-14-13-19-12-11-18-15-16-25-23-9-2-1-7-21(23)22-8-3-4-10-24(22)28(25)26(18)27(19)29(20)30/h1-17H # SMILES : [O-][n+]1cccc2c1c1c(cc2)ccc2c1c1c(cc2)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: LOLCAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.16662122 38.44654512 40.04182121 H 41.05611049 37.82066782 40.12342035 C 35.75280032 40.39696039 38.79884338 C 36.25944557 39.88691741 37.61290392 C 37.50105712 39.27752680 37.60308275 C 37.28978162 44.40597426 38.41304522 C 38.32553380 43.47414397 38.56246781 C 38.26735126 39.26908938 38.78495710 H 34.75449358 40.80666786 38.91847226 H 35.64026803 39.93739870 36.71904358 H 37.88768002 38.79045901 36.70928397 H 37.17463896 44.95733768 37.47995080 H 39.03882527 43.30738540 37.75562184 O 35.86999770 40.68236238 41.05527993 N 36.45202936 40.35120242 39.97082098 C 39.50366426 38.55769557 38.85603225 C 40.44805882 39.01941407 42.42410124 C 40.04229649 39.69724537 43.54085139 C 38.64719945 41.43318971 44.60240143 C 37.68053605 42.39925535 44.51441784 C 36.13827447 43.83562950 43.14380631 C 35.75843523 44.32947298 41.86506645 C 36.44462072 44.66604234 39.47918472 C 38.45828153 42.78074052 39.75320517 C 37.79571614 39.92805773 39.95687253 C 39.74800737 39.17427047 41.19656525 C 38.63692642 40.06338546 41.11918453 C 39.04547950 40.70614390 43.45098967 C 38.44895934 41.01265847 42.19224589 C 37.18524012 42.82836312 43.25278852 C 37.70593783 42.24099336 42.08005373 C 36.56685411 43.98049492 40.70583792 C 37.55985498 42.97003460 40.82726060 C 35.41594934 44.27289005 44.27582852 C 34.34094314 45.13753138 44.16179417 C 33.94352072 45.59144665 42.89642728 C 34.64497873 45.18925400 41.77247450 H 41.27832906 38.31385400 42.46561232 H 40.50757073 39.50861582 44.50911572 H 39.10118179 41.18666234 45.56268665 H 37.34063390 42.89017854 45.42360010 H 35.69533576 45.44826223 39.37319556 H 39.29449542 42.09710429 39.87706019 H 35.67888747 43.89906810 45.26314528 H 33.79409240 45.44480441 45.05301618 H 33.08318008 46.25264300 42.79445487 H 34.31696060 45.54177243 40.79633647 NAME = C16H8N4O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H8N4O2/c21-15-11-13(19-7-3-1-5-9(19)17-11)16(22)12-14(15)20-8-4-2-6-10(20)18-12/h1-8H # SMILES : O=c1c2c(nc3n2cccc3)c(=O)c2c1nc1n2cccc1 # Smarts: Unknown # Reference code: REGMAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.89582216 23.03583779 21.53678553 H 29.51772377 22.66993865 20.58495396 C 29.78260840 24.40937078 21.81170563 C 29.41566400 26.51331603 21.81611548 C 30.47700962 22.20712061 22.47469168 H 30.57088418 21.14104007 22.27418094 C 30.03558492 26.24999737 23.05080094 O 30.90267175 26.91383819 25.16717905 N 30.27229633 24.88936259 23.04668578 C 30.35660787 27.20284133 24.10117411 C 30.85011805 24.07022407 23.98108203 H 31.18799065 24.55700539 24.89200601 C 30.95483285 22.73104509 23.70091555 H 31.41297354 22.07865268 24.44073214 C 29.31487046 28.84360263 22.47856408 O 28.44778364 28.17976181 20.36218597 N 29.07815906 30.20423741 22.48267924 C 28.99384751 27.89075867 21.42819091 C 28.50033734 31.02337593 21.54828298 H 28.16246473 30.53659461 20.63735901 C 28.39562255 32.36255491 21.82844947 H 27.93748186 33.01494732 21.08863287 N 30.08719485 29.69271830 24.46105011 C 29.45463323 32.05776221 23.99257948 H 29.83273163 32.42366135 24.94441105 C 29.56784700 30.68422922 23.71765938 C 29.93479139 28.58028397 23.71324954 C 28.87344578 32.88647939 23.05467333 H 28.77957123 33.95255993 23.25518407 NAME = C19H17N5O:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H17N5O/c1-15(7-25-8-16-5-3-2-4-6-16)24-14-19(24)9-17(10-20,11-21)18(19,12-22)13-23/h2-6,15H,7-9,14H2,1H3/t15-,19-,24-/m1/s1 # SMILES : C[C@@H](N1C[C@]21CC(C2(C#N)C#N)(C#N)C#N)COCc1ccccc1 # Smarts: Unknown # Reference code: LOQRAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 76.61330719 77.12197744 72.77213926 N 76.97851326 71.60682225 74.14908105 C 75.31447585 81.02127882 73.03593628 C 75.69886184 81.69052994 74.32569386 C 74.77816834 82.46368568 75.03917998 C 75.13775738 83.06045649 76.24941116 C 76.42352499 82.88179632 76.76006464 C 76.98929528 81.51944475 74.84531256 C 75.04361035 78.85407634 72.08695312 C 75.20252010 77.37741082 72.43257816 C 77.14516162 77.50480383 74.08629915 C 76.93489054 76.08838390 73.70064684 C 77.32673139 74.15632787 74.61907122 C 76.05683080 75.06767956 74.42741529 C 74.80674772 76.48724146 71.25693216 C 77.15442291 72.73367577 74.36875932 H 74.35524038 81.42189580 72.65888669 H 76.08140202 81.20250435 72.25868196 H 73.77022795 82.59848880 74.64345215 H 74.41160964 83.66296763 76.79499396 H 77.71370025 80.91794199 74.29359565 H 75.80409373 79.13732043 71.33436925 H 74.04360313 79.02408762 71.64357475 H 74.54317740 77.17326583 73.30017603 H 76.46011485 77.91758625 74.83011397 H 75.56684964 75.37358299 75.35536641 H 75.33712346 74.56750883 73.76730296 H 74.94723334 75.42473205 71.48971926 H 75.42470616 76.70993482 70.37753246 H 73.75152328 76.63911636 70.99623411 C 77.35010208 82.10809274 76.05563345 H 76.70615278 83.34602805 77.70476273 N 78.45027500 74.61484773 76.94016407 N 80.50950616 75.78139708 73.86626856 N 77.65166531 73.91510308 71.09303774 C 78.05044763 75.01219233 73.43524123 C 79.42820200 75.40985790 73.66088745 C 77.86953157 74.38562939 72.13240629 C 77.96857285 74.39283397 75.90709083 H 78.14624900 77.93778956 74.07744505 H 78.35702151 81.96952439 76.44929344 NAME = C12H22Br2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H22Br2/c1-11(2,3)9(7-13)10(8-14)12(4,5)6/h7-8H2,1-6H3/b10-9+ # SMILES : BrC/C(=C(\C(C)(C)C)/CBr)/C(C)(C)C # Smarts: Unknown # Reference code: REHGIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.47749873 27.56879529 22.26609921 C 35.15671165 26.36830884 21.51955547 C 34.32042489 25.83812883 20.32787695 H 33.42979353 25.26632583 20.60143441 H 33.98840806 26.66536819 19.68709229 H 34.95030620 25.17456197 19.71934581 C 35.47992333 25.23748646 22.52757918 H 35.96128866 24.39798081 22.00579540 C 36.51001777 26.76914043 20.87928374 H 37.23310152 27.16359235 21.60223452 H 36.95456111 25.87087658 20.43169917 H 36.38270306 27.49880569 20.06693810 C 35.32816293 28.78661789 22.38645774 H 35.92283191 28.97982303 21.49321321 H 32.89409205 25.45521025 22.38796910 Br 36.73881224 28.65084726 23.82425557 C 33.20442569 27.57195471 22.78426410 C 32.52521277 28.77244116 23.53080784 C 33.36149954 29.30262117 24.72248637 H 33.69351637 28.47538181 25.36327103 H 36.16981711 25.59980068 23.30017873 H 34.59276133 24.84569498 23.03934035 C 31.17190666 28.37160957 24.17107958 H 30.44882290 27.97715765 23.44812879 H 30.72736331 29.26987342 24.61866415 H 31.29922136 27.64194431 24.98342522 C 32.35376150 26.35413211 22.66390557 H 31.75909251 26.16092697 23.55715011 H 31.51210731 29.54094932 21.75018458 H 33.08916310 30.29505502 22.01102297 H 34.25213089 29.87442417 24.44892891 H 32.73161822 29.96618803 25.33101750 C 32.20200110 29.90326354 22.52278414 H 31.72063576 30.74276919 23.04456792 H 34.78783237 29.68553975 22.66239421 NAME = C18H24N2O2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H24N2O2/c19-15-5-9-17(10-6-15)21-13-3-1-2-4-14-22-18-11-7-16(20)8-12-18/h5-12H,1-4,13-14,19-20H2 # SMILES : Nc1ccc(cc1)OCCCCCCOc1ccc(cc1)N # Smarts: Unknown # Reference code: LOSHUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 41.17548051 46.94229205 47.93842034 H 40.19491174 47.01322400 48.19134241 H 41.35313846 46.08815293 47.41941549 O 43.33045309 51.65151056 45.80410084 C 41.70698627 48.10067196 47.34853913 C 42.82608063 48.04108208 46.50976139 H 43.26844739 47.07280005 46.26848386 C 43.39868149 49.19868304 45.97510467 C 42.85453976 50.45272728 46.27303209 C 41.73532718 50.52243135 47.11352485 H 41.31452011 51.50077643 47.34365953 C 41.17315103 49.36828081 47.64246155 H 40.30554619 49.44876822 48.29987620 C 43.65863080 53.70167764 43.66316117 H 42.71521901 53.68256721 44.23052617 H 43.37529609 59.73653041 41.58314145 C 43.18593042 57.21370772 41.98500314 H 43.41345816 57.84052133 42.86738423 H 42.31799534 57.65946577 41.46695523 C 42.88130012 55.78630114 42.40828388 H 41.93734155 55.80073637 42.97714348 H 42.69089139 55.18435518 41.50532283 H 44.26790391 49.10266959 45.32805856 C 44.45726957 51.62549228 44.92619685 H 44.22974184 50.99867867 44.04381577 H 45.32520465 51.17973423 45.44424477 C 44.76189988 53.05289886 44.50291612 H 45.70585845 53.03846363 43.93405651 H 44.95230861 53.65484482 45.40587716 N 46.46771950 61.89690795 38.97277967 H 47.44828826 61.82597600 38.71985760 H 46.29006155 62.75104707 39.49178452 O 44.31274690 57.18768944 41.10709916 C 45.93621374 60.73852804 39.56266088 C 44.81711937 60.79811792 40.40143862 H 44.37475262 61.76639995 40.64271615 C 44.24451851 59.64051696 40.93609533 C 44.78866024 58.38647272 40.63816790 C 45.90787282 58.31676865 39.79767515 H 46.32867989 57.33842357 39.56754047 C 46.47004897 59.47091919 39.26873845 H 47.33765381 59.39043178 38.61132380 C 43.98456920 55.13752235 43.24803882 H 44.92798099 55.15663279 42.68067383 H 44.15846893 55.74876418 44.15039503 NAME = C20H19AsCl2P:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H19AsCl2P/c1-17(21(22)23)24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,24H,1H3 # SMILES : C[C](P(c1ccccc1)(c1ccccc1)c1ccccc1)[As](Cl)Cl # Smarts: Unknown # Reference code: LOSJEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.56537035 28.04254117 29.75619036 C 36.70290571 30.14712178 32.42943280 C 36.36104327 29.03543151 31.66077771 C 36.83124710 28.91553087 30.35197328 C 35.85929593 33.81163908 34.20930561 C 34.99611185 33.94558999 35.29720544 C 35.12618344 33.10618136 36.40476183 C 36.13248353 32.13856562 36.43089827 H 36.34014963 30.23189910 33.45246910 H 34.22297247 34.71370371 35.28032594 H 35.75719319 34.48314756 33.35842537 H 35.72916852 28.25827899 32.08937909 H 34.45119682 33.21540817 37.25361108 C 36.65943429 35.31059757 30.14070944 C 37.64062860 29.91269228 29.80444077 H 37.66898016 37.04207523 29.33900626 H 38.00939138 29.82088786 28.78330095 As 40.32321965 30.58249659 33.15424431 P 38.07181141 32.56864931 32.87582011 Cl 39.95995033 29.51849681 35.20535323 Cl 42.49511574 31.00150010 33.50715139 C 39.65166668 32.31025310 33.47429827 C 37.91094231 34.00847424 31.75783508 C 40.19929497 33.23910904 34.54047703 C 38.99555760 34.88049866 31.61276376 C 38.90361523 35.97441660 30.75109802 C 37.73634388 36.19209994 30.01790198 C 36.74385266 34.22224050 31.00751289 C 37.52214344 31.14591644 31.88636917 C 37.98270334 31.02910896 30.56461644 C 36.86117339 32.83198813 34.22476548 C 37.00507520 32.00555023 35.35204666 H 39.61406875 34.16674045 34.62467180 H 40.19395724 32.76512533 35.53528877 H 35.90818758 33.52536146 31.08238366 H 37.81073193 31.26871154 35.38870128 H 36.25070367 31.49080696 37.29925358 H 39.91846851 34.68269709 32.15694943 H 41.23906387 33.52015481 34.32165675 H 39.75128850 36.65092088 30.64446870 H 38.61336162 31.80853960 30.13787099 NAME = C16H22O4(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H22O4/c1-15-5-3-4-11(15)12-8-10(17)9-13(18)16(12,7-6-15)14(19)20-2/h4,12-13,18H,3,5-9H2,1-2H3/t12-,13+,15+,16-/m0/s1 # SMILES : COC(=O)[C@]12CC[C@@]3(C(=CCC3)[C@@H]2CC(=O)C[C@H]1O)C # Smarts: Unknown # Reference code: LOYLEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.51361364 22.40584888 24.27344147 H 17.24130817 22.17315190 25.86194877 C 15.68028453 23.67813704 25.80647765 C 15.08876049 24.75004956 24.85968409 C 14.57538258 24.06223361 23.57633417 O 14.88337307 24.34022515 22.44002616 O 13.69866606 23.06849624 23.88993575 C 13.11742848 22.39573792 22.75716025 H 12.44539341 21.64220049 23.17737387 H 13.89634256 21.92116395 22.14732108 H 12.56097893 23.10648589 22.13375255 H 16.00037064 24.15888530 26.74378740 H 14.89384296 22.96250875 26.07976400 H 13.17143814 24.63163752 25.85337687 C 13.84878719 25.42879968 25.50023713 C 16.45365758 26.83229121 25.58652827 H 17.06282839 27.65210182 25.18885296 C 16.16810475 25.79906606 24.46029619 H 15.77018638 26.35813572 23.60336085 C 17.43301038 25.11223303 24.02039027 O 13.21637127 26.17617888 24.45079698 H 12.51771206 26.72363208 24.84120070 C 14.20411444 26.35429837 26.66883675 H 13.30440924 26.85162652 27.05790220 H 14.63290900 25.76248059 27.49405896 C 15.21385057 27.40218096 26.23680035 H 17.03799074 26.36061054 26.39300591 O 15.03559606 28.59471046 26.41200744 C 19.34078343 24.48583861 22.77288702 H 20.29152383 24.95740023 23.07938334 H 19.47738011 24.17666271 21.72662999 C 18.95332083 23.30360118 23.68804835 H 18.39891084 22.56116036 23.09507762 H 19.81899256 22.79205692 24.13047889 C 18.00343821 23.89936633 24.76360462 H 19.57643632 25.06770121 25.75571764 C 18.82512820 24.30795359 26.00933773 H 19.34857645 23.43127107 26.41800816 H 18.20257107 24.71703583 26.81581081 C 18.17815848 25.42458283 22.95261330 H 17.96893481 26.25384096 22.27607488 NAME = C13H23NO3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C13H23NO3/c1-8(2)6-10(5)12(15)14-11(9(3)4)7-17-13(14)16/h8-11H,6-7H2,1-5H3/t10-,11+/m0/s1 # SMILES : CC(C[C@@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)C)C # Smarts: Unknown # Reference code: LOYLOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.02764109 25.21953064 25.51379085 H 12.76816143 24.59754294 24.03412427 C 10.62792650 24.90912187 23.90915162 H 10.64202209 24.93252473 22.80627697 C 10.33292761 23.46463653 24.33244548 H 10.28999810 23.37720424 25.42882948 H 11.10725120 22.77251642 23.97228591 H 9.36683263 23.12396615 23.93506511 C 9.52720368 25.85868806 24.39453583 H 9.51591644 25.92193689 25.49238336 H 8.53896927 25.50999636 24.06405499 C 12.59266262 26.95262401 22.51836134 H 11.60191517 26.87092930 22.05460907 H 13.25598417 26.21150113 22.05530479 H 12.99081515 27.94793321 22.28270230 C 12.81169661 27.66888144 26.89973420 C 12.48986524 26.74438285 24.03138489 H 11.77913700 27.45948175 24.46331498 H 9.65987896 26.87967477 24.01271639 O 11.63452467 27.77650050 26.65585602 C 15.17525924 27.56832510 26.70381097 H 15.81653058 26.71692900 26.44147878 C 14.72471740 27.49534599 28.17040115 H 14.84478206 26.48891302 28.59586334 H 15.22776671 28.22066198 28.81915428 C 13.84251411 26.97637063 24.68097925 C 15.91111456 28.86700109 26.29407639 H 16.03890844 28.79147976 25.20389552 C 15.11890502 30.14354858 26.59622318 H 15.66109202 31.02147863 26.22096009 H 14.96506565 30.29383085 27.67495413 H 14.13239619 30.13921675 26.11390973 C 17.30853024 28.89687874 26.92315734 H 17.87428234 29.76570031 26.56234866 H 17.88390809 27.99583273 26.66863037 H 17.26712127 28.97276476 28.02046681 N 13.88086064 27.40069584 26.02563672 O 13.31604532 27.81724057 28.15991687 O 14.90543109 26.77231188 24.11077241 NAME = C13H13N5O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H13N5O/c19-13(8-17-10-14-9-15-17)18-7-6-12(16-18)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2 # SMILES : O=C(N1CCC(=N1)c1ccccc1)CN1[N]C=N[CH]1 # Smarts: Unknown # Reference code: REMKEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.16247714 23.26209526 24.33668351 H 26.56837482 22.75025959 23.58643564 N 27.82313362 24.73768173 25.66473122 N 26.83143559 24.47455033 24.77218925 C 27.25253742 25.73430074 27.84774219 C 27.80636655 25.95941079 26.43125549 H 27.20255813 26.69156377 25.88733527 H 28.82478835 26.36672759 26.50720721 C 28.67118014 23.68388508 25.72881517 H 29.52964061 23.65636902 26.39174192 C 27.13546575 30.92020308 27.32158126 H 27.45284327 30.20493487 26.56447008 C 27.15906284 32.28381703 27.05924028 H 27.49903470 32.64009065 26.08692032 H 26.76796767 34.26920932 27.82422033 N 26.91246614 26.87736376 28.52178715 N 27.05130813 28.12807475 27.98443087 O 27.13873383 24.63099873 28.36755660 C 26.39439945 26.88530165 29.90554786 H 27.12253669 26.41216017 30.57609742 H 25.46565752 26.30435286 29.95670060 C 26.20126620 28.38955834 30.16293115 H 25.15386242 28.64922978 30.37057148 H 26.79648029 28.75078525 31.01288880 C 26.66913438 29.01025341 28.85792695 C 26.69818213 30.43992488 28.57245339 C 26.74825986 33.20018363 28.03446855 C 26.31283538 32.73762613 29.27582100 H 25.99053556 33.44395673 30.04058513 C 26.28706027 31.36958956 29.54438557 H 25.94373959 31.02458988 30.51938490 NAME = C16H24O5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H24O5/c1-6-15(18,7-2)13-16(8-3,21-14(4,5)20-13)11-9-12(17)19-10-11/h6,9,13,18H,1,7-8,10H2,2-5H3/t13-,15+,16+/m1/s1 # SMILES : CC[C@]1(OC(O[C@@H]1[C@](C=C)(CC)O)(C)C)C1=CC(=O)OC1 # Smarts: Unknown # Reference code: LOZQEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.52954617 45.82569357 32.24270446 O 31.23528307 46.40377091 34.08307737 O 30.66264653 46.48790889 30.06084177 C 27.71774641 44.50089784 31.86553423 C 29.12402737 44.15988180 32.13678138 H 29.51996430 43.17335290 31.92530174 C 29.76447142 45.23667868 32.61824197 C 28.76355801 46.34830728 32.74169467 H 28.62811814 46.66431782 33.78712688 C 31.20490069 45.39948643 33.03542827 C 31.80380676 44.08598197 33.57300833 H 31.76191297 43.33604860 32.76776330 H 32.87048237 44.27038576 33.76979931 C 31.13956166 43.54952693 34.84026116 H 30.08373422 43.29979924 34.67730884 C 32.15219820 46.03649915 31.94824307 H 33.16563549 45.64026655 32.14779824 C 31.89731856 45.87602335 30.42761628 C 33.08280249 46.56417476 29.68111275 C 32.96117316 46.53352656 28.16001845 H 32.99335122 45.50885156 27.76862945 C 31.86386257 44.41913471 30.04749940 H 32.75539755 43.85458077 30.33537565 C 30.89204954 43.82505530 29.35628938 H 29.99976111 44.37039797 29.05343854 H 30.95958317 42.77259832 29.08322242 H 31.64886688 42.63871862 35.18058691 H 31.19089911 44.28943200 35.64850049 O 32.10547295 47.43032044 32.24551604 H 30.71929209 47.40515151 30.37798341 H 29.04294217 47.23215383 32.14807260 C 32.01005947 47.54300005 33.66745722 C 31.25290549 48.81798620 33.99924192 H 30.28222537 48.82561580 33.49196445 H 31.82714021 49.69634905 33.68010027 H 31.08740308 48.88396705 35.08104008 H 32.01554298 46.98269862 27.83137705 H 33.94119115 46.59410749 34.03891057 H 34.02058764 46.08094046 29.99883805 C 33.39402333 47.50098617 34.32292337 H 33.98592310 48.37554837 34.02514907 H 33.13877578 47.60344498 30.03777560 H 33.78296794 47.09783960 27.70032446 H 33.28641284 47.50134663 35.41435794 NAME = C17H21N3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H21N3/c18-13-14-7-6-11-17(16(14)19)10-4-5-12-20(17)15-8-2-1-3-9-15/h1-3,8-9H,4-7,10-12,19H2/t17-/m1/s1 # SMILES : N#CC1=C(N)[C@]2(CCC1)CCCCN2c1ccccc1 # Smarts: Unknown # Reference code: LUBNIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 49.49322904 41.47661616 43.50414016 H 49.02553801 40.57836701 43.58674677 C 50.39403907 38.07087805 45.35580801 H 50.88439586 37.77866160 46.30756368 H 49.47955913 37.46967756 45.27646774 C 51.31555544 37.70394773 44.20397190 H 50.78086578 37.80474746 43.24558314 H 51.58631768 36.64383916 44.31166784 C 52.53694077 38.60805836 44.20392753 H 53.10860663 38.47639455 45.13708689 H 53.22136672 38.36341985 43.37915024 C 52.04238270 40.03754143 44.04582071 H 52.87205037 40.75479650 44.04219151 H 51.55789253 40.12791877 43.06402749 C 51.03193011 40.51954864 45.13674427 C 51.77719330 40.88063698 46.44223306 H 52.40607460 40.02762773 46.73536169 H 51.03568080 41.00926138 47.24386538 C 50.39395231 41.75596885 44.49395479 C 48.98770735 39.75296810 46.38307356 C 48.44302482 38.71948956 47.17969346 H 48.80842348 37.70087888 47.10383861 C 47.42826186 38.96774472 48.10451924 H 47.04161575 38.13344821 48.69067096 C 46.92341750 40.25059960 48.29451026 H 46.13334383 40.44119738 49.01939569 C 47.46704253 41.28751337 47.53618060 C 48.47247123 41.05084964 46.60371868 H 48.85492791 41.90227086 46.05125611 H 48.94204075 42.24237588 43.13075307 N 49.64116800 44.97082443 43.55823329 C 52.62026702 42.15032759 46.32628164 H 53.42550440 42.01217598 45.58910077 H 53.11865705 42.34946994 47.28581303 C 51.76464880 43.35399556 45.93090851 H 51.19791443 43.71257091 46.80860861 H 52.40621654 44.19295899 45.62590105 C 50.79219317 43.02877629 44.81625356 C 50.17531101 44.10284009 44.13396309 H 47.10507760 42.30821501 47.66242294 NAME = C21H19NO4S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H19NO4S/c1-14-6-8-15(9-7-14)27(25,26)22-17-5-3-2-4-16(17)19(24)21(22)11-10-18(23)20(21)12-13-20/h2-9H,10-13H2,1H3/t21-/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2C(=O)[C@@]21CCC(=O)C12CC1 # Smarts: Unknown # Reference code: LUGXUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.46513499 31.29819011 36.46369398 C 17.28709987 32.13648031 34.64623935 H 16.86770907 31.34909083 34.01953939 C 14.77474457 36.45187027 29.72534551 H 14.79443500 35.90385145 28.77624380 H 14.64399609 37.51938263 29.49792245 H 13.88373520 36.13153123 30.28388614 H 18.99052268 34.50458948 30.43082970 C 16.02700730 36.21971719 30.52499540 C 17.04695475 35.38525248 30.05212899 H 16.93424244 34.89460433 29.08466722 C 18.57765671 34.13941087 34.85696831 C 19.52436798 37.51107099 35.78910769 H 18.76534332 37.78674163 35.05034167 H 19.11093179 37.70855494 36.78705675 C 18.35079364 35.79221243 32.03289258 C 17.34928457 36.63133519 32.52746211 H 17.46180867 37.11024153 33.49864415 C 18.20455718 35.16281785 30.79706729 C 19.02846498 35.24533888 36.85479298 C 16.19879805 36.83614704 31.77568602 H 15.41422214 37.48510725 32.16726870 C 18.04029545 33.13855428 34.03672712 H 18.21181350 33.12021700 32.96439223 C 17.60000868 33.09292971 36.84264864 H 17.45172527 33.10050607 37.92232405 C 20.84300494 38.26280142 35.59803697 H 20.95010145 38.67886186 34.58816481 C 18.36164736 34.10148511 36.24746921 C 19.81734047 35.98078820 35.73119748 N 19.32956606 35.26746435 34.50709072 O 19.01285905 35.61303310 38.01810667 O 20.50215867 34.35957714 32.40968213 O 20.59655060 36.80047791 32.99555918 S 19.86968340 35.55144902 32.93571256 C 21.33637821 35.87253903 35.93218589 C 21.94873575 37.23619858 35.78813650 C 22.16356642 34.66962096 35.51761735 H 21.61935087 33.82921813 35.08988560 H 23.11109958 34.90934111 35.03701244 C 22.00527617 34.95978610 36.96478907 H 22.84247800 35.41145557 37.49509639 H 21.35391397 34.32922539 37.56573630 H 20.98219138 39.08410781 36.31229256 O 23.14116680 37.46893980 35.83613355 NAME = C15H16Cl3NO5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H16Cl3NO5/c1-22-6-7-2-3-8-9-4-5-10(23-9)11(8)12(7)24-14(21)19-13(20)15(16,17)18/h2-5,7-12H,6H2,1H3,(H,19,20,21)/t7-,8-,9-,10+,11-,12-/m0/s1 # SMILES : COC[C@@H]1C=C[C@@H]2[C@H]([C@H]1OC(=O)NC(=O)C(Cl)(Cl)Cl)[C@H]1C=C[C@@H]2O1 # Smarts: Unknown # Reference code: LUHLEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.06633623 18.78240264 28.50526397 H 17.62735952 20.51828667 28.58999441 H 17.75313480 19.55107622 30.09465037 Cl 17.47623074 26.80917035 27.96776112 O 20.66807474 25.06341772 31.54340047 O 21.17994627 23.76323721 29.72042937 O 19.57129694 19.98284618 29.15151369 O 24.43862926 21.89750534 29.10381303 N 20.21295675 25.71941585 29.35130574 H 20.28898970 25.37342777 28.39795990 C 20.69436881 24.86096557 30.35580347 C 21.71678910 22.70273028 30.57945689 H 21.20260606 22.78737318 31.54790935 C 23.21106125 22.95182446 30.80475623 H 23.29352406 23.80842057 31.48589395 C 23.96868963 21.71354944 31.38103732 H 24.38229643 21.92072782 32.37720474 C 23.16592071 20.44967023 31.40502259 H 23.59231985 19.61712336 31.96995734 C 22.03071835 20.26710026 30.72302237 H 21.53438938 19.29580161 30.72480277 C 21.36206689 21.36345745 29.93542305 H 21.73471448 21.34816927 28.89660999 C 19.84614657 21.16583571 29.88500405 H 19.43984966 21.08419591 30.91437260 H 19.35938975 22.03371870 29.40173143 C 24.04579264 23.22553995 29.49916264 H 23.51503833 23.72920712 28.68752416 C 25.35712604 23.82462579 29.98264826 H 25.59941575 24.88395662 30.00326677 C 26.04153375 22.79678054 30.49949017 H 26.98367242 22.81004319 31.04095498 C 25.14237228 21.58738142 30.31767792 H 25.60323571 20.59743476 30.25774508 Cl 20.12446585 27.22311699 26.77853839 Cl 18.90061723 29.32437037 28.37329600 O 19.60168068 27.58126524 30.58027041 C 19.07984284 27.58345759 28.20587951 C 19.68008672 26.97619464 29.54209785 NAME = C27H19NO2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C27H19NO2/c29-24-12-6-3-9-20(24)17-28-23-15-13-18-7-1-4-10-21(18)26(23)27-22-11-5-2-8-19(22)14-16-25(27)30/h1-17,29-30H/b28-17+ # SMILES : Oc1ccccc1/C=N/c1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2 # Smarts: Unknown # Reference code: LUJVAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.34244158 44.57177653 36.05925220 C 36.57757002 42.33603829 36.99893973 C 35.90022072 43.24029305 36.19671349 H 34.69618368 45.12328245 34.74625960 H 36.22662128 41.30972905 37.09355581 H 35.00602766 42.93168823 35.65142170 O 34.26057885 48.80674956 37.13195737 N 36.01350781 46.72217149 35.07729058 C 35.34856497 47.63766792 34.25724791 C 34.66115483 47.24466934 33.07502415 C 34.04136236 48.17907915 32.28354677 C 34.06530217 49.55601369 32.62422524 C 33.43011430 50.53750187 31.82356643 C 33.47328732 51.87114609 32.17074298 C 34.15906486 52.27559438 33.33872418 C 34.78895078 51.34628950 34.13833999 C 34.76567299 49.96487597 33.80871646 C 35.41866114 48.98624083 34.61253366 C 36.16029200 49.37405941 35.84305677 C 35.55381344 49.25876293 37.08651240 H 34.66242683 46.19527103 32.78083562 H 33.53232652 47.87164568 31.36872049 H 32.90212955 50.21730732 30.92390628 H 32.97814905 52.61562776 31.54746766 H 34.18866543 53.33133033 33.60836263 H 35.31686814 51.66137557 35.03756622 H 33.98273185 48.76220588 38.06030164 C 36.24716575 49.59257314 38.27395537 H 35.73995621 49.48702983 39.23577534 C 37.50860259 44.99192900 36.77064307 C 38.18504797 44.06665986 37.58267721 C 37.72415668 42.76103640 37.69012671 H 39.07232384 44.40231617 38.11801646 H 38.26395749 42.05669592 38.32378166 O 37.96539925 46.24571485 36.68713227 C 37.51007186 49.83285849 35.77189404 C 38.19658039 49.95480748 34.53455542 C 39.50348617 50.39130141 34.48927783 C 40.19392148 50.72658756 35.67590991 C 39.55792738 50.61471474 36.89320893 C 38.21498275 50.16892319 36.97626974 H 37.67468884 49.69485851 33.61446054 H 40.01097483 50.47609248 33.52820276 H 41.22747406 51.06821477 35.62539536 H 40.08265633 50.86453960 37.81677635 H 37.32908071 46.73604863 36.05596831 C 37.54653806 50.03562661 38.21806988 H 38.07886184 50.28518043 39.13661847 NAME = C16H14O3S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H14O3S/c1-18-11-7-8-14-13(9-11)16(17)15(10-19-14)20-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3/t15-/m0/s1 # SMILES : COc1ccc2c(c1)C(=O)[C@H](CO2)Sc1ccccc1 # Smarts: Unknown # Reference code: RESJAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.16329995 30.40254061 25.06215333 S 29.34716518 30.85906425 24.44017023 O 31.19938216 34.41577873 25.25319586 O 36.33860421 32.99812986 26.73414401 C 30.62125850 32.16919386 24.46329110 C 30.19012763 33.38759136 25.26961394 C 32.44971473 33.98794165 25.59225390 C 33.37859305 34.96470305 25.97999999 C 34.66019144 34.59332461 26.34559913 C 35.05106940 33.23784392 26.34209511 C 34.13938110 32.26698837 25.94975334 C 32.83524598 32.63487781 25.56096005 C 31.91271298 31.60005742 25.05319559 C 28.01123329 31.73559027 23.64608354 C 26.80424908 31.90436356 24.33730989 C 25.72107196 32.53027589 23.71717925 C 25.84041510 33.01222035 22.41338629 C 27.04423577 32.84924966 21.72243795 C 28.11992367 32.20137436 22.32719299 C 36.77409269 31.64144586 26.74222119 H 30.84883215 32.47479385 23.42688787 H 29.99102973 33.09364999 26.31506526 H 29.29068338 33.85218890 24.85221331 H 33.06943636 36.00875297 25.99818807 H 35.38937542 35.34221540 26.65320311 H 34.38518781 31.20790780 25.90739397 H 26.72417361 31.54655961 25.36333901 H 24.99812870 33.51037013 21.93396615 H 27.14107703 33.21342884 20.69951720 H 29.04449888 32.04401544 21.77151652 H 36.73305419 31.19876386 25.73424825 H 37.81217711 31.66367132 27.08747740 H 36.17161785 31.02891898 27.43173179 NAME = C14H21NO5S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H21NO5S/c1-4-14(9-16,13(18)11(3)17)15-21(19,20)12-7-5-10(2)6-8-12/h4-8,11,13,15-18H,1,9H2,2-3H3/t11-,13-,14+/m0/s1 # SMILES : OC[C@]([C@H]([C@@H](O)C)O)(NS(=O)(=O)c1ccc(cc1)C)C=C # Smarts: Unknown # Reference code: AHUCEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.74020533 25.06716652 32.56341431 O 32.61672030 22.69127826 32.69105104 O 32.81909839 23.07395925 36.80890913 O 35.97940243 24.08630992 36.81540391 C 34.72721730 23.54470796 30.84723605 H 34.41491484 22.51054701 30.97771543 C 35.74820151 23.88775565 29.96007343 H 36.23428089 23.10382360 29.37724386 C 36.16282099 25.21596509 29.80598856 H 33.29208089 23.14986487 37.65028369 C 35.51485054 26.20521523 30.56511653 C 34.49160485 25.87867594 31.44828448 H 33.98281154 26.65630475 32.01823308 C 34.10459152 24.54251621 31.59331552 N 33.40343457 24.48857232 34.26430881 H 33.28908961 25.47801760 34.49330484 C 34.43058362 23.75056560 35.03853422 C 35.54236349 23.23037885 34.14874408 H 36.12149380 24.00256971 33.63682102 C 35.85281649 21.95670694 33.90825991 H 35.31523695 21.11700572 34.34554858 H 36.66892669 21.70961040 33.22979212 C 33.74617516 22.60367023 35.83126882 H 33.17386205 21.99905050 35.11719433 H 34.51899264 21.97738849 36.29657377 C 35.00958459 24.79494996 36.04310317 H 34.16789505 25.11909685 36.68208554 C 35.56422498 26.09240541 35.39284599 H 35.96957814 25.87467641 34.39019229 O 34.40799201 26.95306482 35.25626981 H 34.66029857 27.71715286 34.71478281 H 35.81367133 27.24892539 30.45211652 C 36.64485530 26.77072523 36.22585848 H 36.27937711 27.00641175 37.23642878 H 36.19341683 24.62183945 37.59379548 C 37.25208551 25.58510597 28.83540317 H 36.83281341 26.06997569 27.94096065 H 37.81010335 24.70198841 28.50164755 H 37.54101630 26.14157457 36.30028799 H 37.96531294 26.29234461 29.28014527 H 36.94391015 27.71762418 35.75504505 NAME = C25H16FN3O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C25H16FN3O/c26-22-10-8-21(9-11-22)25-24(20-12-15-27-16-13-20)28-23(7-4-18-30)29(25)17-14-19-5-2-1-3-6-19/h1-3,5-6,8-13,15-16,30H,18H2 # SMILES : OCC#Cc1nc(c(n1C#Cc1ccccc1)c1ccc(cc1)F)c1ccncc1 # Smarts: Unknown # Reference code: LULTES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.92238418 16.37326600 26.60653572 C 21.64292620 19.34693983 24.96872169 C 21.91585768 17.99254655 25.17682330 H 22.28459067 17.37712243 24.35684930 H 21.79851387 19.79010823 23.98530911 N 19.65003596 21.72255651 30.36473603 N 18.80374478 23.42559842 31.55088503 N 17.81710343 22.69340195 36.50369360 O 20.69854416 26.07984365 26.90198712 C 19.23612024 23.06827692 30.35623924 C 19.44326355 21.23921389 31.66084865 C 18.93099302 22.32645220 32.36936394 C 19.30994398 23.84856924 29.19204120 C 19.37718677 24.49559900 28.16377044 C 19.51891048 25.26639179 26.93880017 C 19.69574958 19.83891620 32.00859410 C 20.93490677 19.23240312 31.74003764 C 21.16349839 17.89751469 32.06550146 C 20.13996846 17.17453414 32.66758212 C 18.90166372 17.74011563 32.95186434 C 18.68516049 19.07292172 32.61436400 C 18.56579588 22.42422617 33.78547911 C 19.12244173 21.60883483 34.78324740 C 18.71669513 21.78220977 36.10448403 C 17.30190187 23.48036837 35.54654243 C 17.63702835 23.39202218 34.19796675 C 20.08755644 21.02169295 29.30599734 C 20.48868385 20.36967361 28.36287201 C 20.96491193 19.57830608 27.28829993 C 21.17133152 20.13852033 26.01154714 C 21.71293941 17.42967514 26.43960323 C 21.24125901 18.20998045 27.49056592 H 17.19293920 24.06335402 33.46501585 H 21.73459279 19.81316196 31.28261972 H 21.07743618 17.77660079 28.47667343 H 17.71886894 19.53085543 32.82097679 H 20.95654825 21.19459991 25.85382337 H 19.87365231 20.85809516 34.54431248 H 22.12189474 17.42001670 31.86885153 H 19.14436935 21.15510118 36.89090314 H 16.57631043 24.22628927 35.88053253 H 19.48363167 24.57670814 26.07427866 H 18.12481757 17.13835176 33.42011605 H 18.67317602 25.96114740 26.83102403 H 21.43854747 25.53715485 27.21768858 NAME = C20H24S2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H24S2/c1-14(2)18-20(3,4)19(21-15-10-6-5-7-11-15)16-12-8-9-13-17(16)22-18/h5-14,18-19H,1-4H3/t18-,19+/m0/s1 # SMILES : CC([C@@H]1Sc2ccccc2[C@H](C1(C)C)Sc1ccccc1)C # Smarts: Unknown # Reference code: LUMKIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.55231683 47.38846270 42.72383420 C 33.72330889 49.41484491 45.30855238 H 34.48939164 49.76961559 44.59893276 C 33.34572032 50.66420664 46.15867506 C 34.67707401 51.29338231 46.67321158 H 34.42949516 52.21367147 47.21690617 C 35.46205709 50.40854633 47.60881213 C 36.21686366 51.00118061 48.63183379 H 36.20916668 52.08968307 48.71615791 C 35.47404776 49.00689261 47.49073690 C 32.63935207 48.74789066 44.42173178 H 32.25707855 49.56102750 43.78437288 C 31.44532186 48.12876826 45.16053842 H 30.80803654 48.88468965 45.63366740 H 31.77268927 47.43071975 45.94289983 H 30.81784864 47.56958777 44.45319292 C 33.28144577 47.72090785 43.47493608 H 33.62944056 46.82875560 44.01428740 C 32.48113747 50.36577704 47.40150697 H 32.84738808 49.50050689 47.96544277 H 31.43990390 50.17037708 47.12330948 H 32.48233083 51.23513267 48.07442716 C 32.60385321 51.68267210 45.27776649 H 31.64018939 51.28458739 44.93745330 H 33.19426578 51.96979011 44.39764476 H 32.38829637 52.59431258 45.85115070 C 35.79747379 53.59761213 45.29056250 C 35.97010966 56.39889260 45.04637874 C 34.94475650 55.81362480 45.78761028 H 34.19839474 56.43919185 46.27798793 C 34.84866404 54.42569901 45.90588997 H 34.02362373 54.00595121 46.47697090 S 34.53830861 48.10241245 46.30912830 S 35.83280559 51.82788418 45.31994425 H 36.03582999 57.48223586 44.95436920 C 36.97376312 50.24376901 49.51715658 H 37.54984037 50.73132788 50.30253706 C 36.98643597 48.85046494 49.38613977 H 37.57572582 48.23812180 50.06853634 C 36.24297450 48.23973900 48.38523646 H 36.24626110 47.15359188 48.28585876 C 36.83654943 54.19239802 44.55074813 H 37.58923525 53.55883017 44.08027079 C 36.91380195 55.57591433 44.42540788 H 37.72685857 56.01409253 43.84625006 NAME = C22H19NO3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H19NO3/c1-2-26-22(25)13-10-11-19-18(12-13)14-8-5-9-15(14)20-16-6-3-4-7-17(16)21(24)23(19)20/h3-8,10-12,14-15,20H,2,9H2,1H3/t14-,15+,20-/m1/s1 # SMILES : CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]1N2C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: LUMLOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.58500988 33.46694641 27.65219980 C 27.10356307 32.46631309 28.47014899 C 26.23649474 31.26328917 28.82480152 C 26.93342312 30.20088470 29.72536431 C 28.45169988 30.23596471 29.54397575 N 28.96610448 31.59538289 29.74040323 C 28.40250038 32.64163059 29.00018373 C 29.11779802 33.82592462 28.74747453 H 25.59274130 33.35823285 27.21260068 H 25.89574118 30.80396139 27.88295808 H 26.58060269 29.20766231 29.41164768 H 28.68688790 29.91990177 28.51031661 H 30.10399776 33.94944302 29.18532100 C 25.05828293 31.68523387 29.68484513 C 25.17459877 31.26029734 30.94634669 C 26.43177634 30.46489402 31.16659808 C 29.25683972 29.43301985 30.52785689 C 29.21284201 28.07386063 30.81993082 C 30.08039414 27.58273139 31.80053315 C 30.97161306 28.43277034 32.47093375 C 31.01312006 29.79508262 32.17449957 C 30.14400192 30.27589463 31.19738311 C 29.98173557 31.66712823 30.70539360 O 30.58330136 32.67095703 31.06077098 H 24.47227494 31.49010458 31.74712249 H 26.26586943 29.52920488 31.71875054 H 27.15794159 31.04615497 31.76101526 H 28.52304832 27.40388183 30.30548022 H 30.06376581 26.52159375 32.04899439 H 31.63572170 28.02112583 33.23052199 H 31.69653400 30.47453072 32.68318742 C 27.89301401 38.91101680 25.41305320 C 26.88287427 37.78597067 25.48152313 O 27.43696754 36.75096635 26.33048278 C 26.65468501 35.65091430 26.49806271 O 25.55896000 35.52405575 25.97785714 C 27.29433464 34.64118814 27.38043802 C 28.56335750 34.81707157 27.95123066 H 28.09127500 39.32745825 26.40902435 H 28.84366055 38.56528543 24.98702365 H 27.50644474 39.71771287 24.77606271 H 25.92377159 38.11463142 25.90681268 H 26.67273329 37.35553645 24.49194238 H 29.12243033 35.72943384 27.75534199 NAME = C10H11NS2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H11NS2/c12-10-11(6-7-13-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2 # SMILES : S=C1SCCN1Cc1ccccc1 # Smarts: Unknown # Reference code: POTNAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.19456399 17.14211586 23.52733336 H 30.56986412 17.04676028 22.50728810 C 28.83397824 16.99469463 23.78979352 H 28.14483682 16.78365273 22.97197711 C 28.35122733 17.12356550 25.09534421 H 27.28673779 17.00863666 25.29885495 C 29.23779102 17.39950213 26.13607141 H 28.86953729 17.49893225 27.15719708 C 30.60187449 17.54306937 25.87175710 H 31.29470542 17.75545654 26.68822912 S 34.40360019 14.95021157 21.91292719 S 33.99939764 17.88528430 21.47104854 N 33.12254831 16.43174458 23.58369967 C 33.77382535 16.52966378 22.39246677 C 33.48050203 14.08845237 23.23690435 H 34.07360491 13.25267510 23.62166234 H 32.53782473 13.70615420 22.82501585 C 33.24230656 15.16222042 24.29419980 H 34.08461510 15.21452795 25.00873256 H 32.32123769 14.97287013 24.86265988 C 32.56429795 17.58621389 24.27322429 H 32.74779300 18.44447412 23.60735482 H 33.12463315 17.75986544 25.20734232 NAME = C19H15N5O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H15N5O2/c1-23(2)13-9-7-12(8-10-13)11-20-24-21-16-17(22-24)19(26)15-6-4-3-5-14(15)18(16)25/h3-11H,1-2H3/b20-11+ # SMILES : CN(c1ccc(cc1)/C=N/n1nc2c(n1)C(=O)c1c(C2=O)cccc1)C # Smarts: Unknown # Reference code: LUMTAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.23864382 16.42960979 14.58151290 H 20.98320237 17.44977631 14.25256019 H 20.78051431 15.72535616 13.88161332 H 20.78700326 16.26505562 15.57305250 O 31.94833624 20.63411522 19.96520769 N 29.25689639 19.92969920 18.92386055 N 27.92938156 20.05811847 18.83496074 N 27.26393430 19.22165826 17.98720979 N 22.67494865 16.21317880 14.60059666 C 25.97343517 19.37733297 17.93229114 H 25.47305055 20.14111089 18.54025818 C 25.16084178 18.55605037 17.07512885 C 25.69826404 17.54400756 16.24988127 H 26.77423982 17.37450857 16.26048264 C 24.88835264 16.77587896 15.43990407 H 25.34521861 16.00749992 14.82099625 C 23.47940635 16.97593500 15.40634670 C 22.94070391 17.99282224 16.23672774 C 23.76645655 18.75491160 17.04357779 H 23.32601678 19.53071478 17.67197389 C 23.24529839 15.17631213 13.75702733 H 23.75758805 14.40145697 14.34949105 H 22.44172615 14.69322133 13.19428482 H 23.96576601 15.58835801 13.03268042 O 27.37345175 23.21924995 21.56595381 N 27.35770750 21.00809750 19.59395644 C 30.92478517 21.20693735 20.31810830 C 29.58271724 20.87659719 19.81782102 C 28.40985812 21.54143173 20.23057305 C 28.39296243 22.64108127 21.20765083 C 29.75405618 22.99682139 21.73346428 C 30.93267634 22.32929899 21.31924750 C 32.16550599 22.71759364 21.85405627 C 29.84318511 24.03244847 22.67011216 H 28.92142109 24.52927659 22.97170703 C 31.07684671 24.40899677 23.19445895 H 31.13405719 25.21727494 23.92341401 C 32.24054222 23.75008928 22.78544112 H 33.20712782 24.04350245 23.19485503 H 33.05677897 22.18788744 21.51860740 NAME = C24H18:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C24H18/c1-23(2,3)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24(4,5)6/h1-6H3 # SMILES : CC(C#CC#CC#CC#CC#CC#CC#CC#CC(C)(C)C)(C)C # Smarts: Unknown # Reference code: LUMWAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.00502397 40.33927790 45.87107709 C 28.38761830 42.51767138 34.55897043 C 28.06113998 42.51777441 33.35279329 C 27.72171617 42.51787550 32.07708308 C 27.40558312 42.51796265 30.87041899 C 27.07363197 42.51805646 29.58754195 C 26.76551364 42.51813905 28.38481497 C 26.43533623 42.51825253 27.08692560 C 26.13388588 42.51836214 25.89594876 C 25.77713605 42.51842981 24.48212423 C 24.23447882 42.51915445 24.35076363 H 23.95417733 42.51922384 23.28820685 H 23.80060521 43.40845281 24.82454346 H 23.79972334 41.63035767 24.82467199 C 26.36288087 41.25032813 23.81428646 C 26.36401956 43.78587661 23.81405331 H 25.96448754 44.69551416 24.27937717 H 26.10018167 41.23959135 22.74729532 H 26.10128431 43.79665104 22.74707117 H 27.45615205 41.22917268 23.90311828 H 27.45731092 43.80607640 23.90283655 C 30.49756574 42.51555079 46.72210236 H 29.87828561 43.40439520 46.54892616 H 29.87910691 41.62623313 46.54841185 H 30.81980362 42.51539097 47.77270699 C 31.73917370 42.51636868 45.79732036 C 31.29838485 42.51655533 44.40739914 C 30.93119584 42.51670932 43.23502391 C 30.53527801 42.51686782 41.95564246 C 30.17340891 42.51700551 40.76798587 C 29.79336101 42.51715396 39.49851784 C 29.44199140 42.51728913 38.30164332 C 29.07713199 42.51742606 37.03297192 C 28.73841357 42.51754906 35.83017592 C 32.58998349 41.24885021 46.05572056 C 32.58888980 43.78447437 46.05642136 H 32.00315790 44.69365247 45.87228557 H 33.47217222 41.22842985 45.40389460 H 33.47105684 43.80600792 45.40460028 H 32.92924125 41.23814482 47.10089178 H 32.92815149 43.79489125 47.10159451 NAME = C21H20N2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H20N2/c1-21(2)14-16-8-3-5-9-18(16)20(23-21)13-17-12-11-15-7-4-6-10-19(15)22-17/h3-13,23H,14H2,1-2H3/b20-13- # SMILES : CC1(C)N/C(=C\c2ccc3c(n2)cccc3)/c2c(C1)cccc2 # Smarts: Unknown # Reference code: LUPJIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.78582718 41.64941416 34.86031357 C 27.12569922 40.85228843 33.71352221 H 28.16433807 40.55255301 33.57282844 C 26.16087129 40.48053496 32.82119912 H 26.41020313 39.87519282 31.94760537 C 24.81150545 40.88445155 33.02654311 C 23.75437375 40.54413291 32.15401535 H 23.97347412 39.93818314 31.27271575 C 22.46365826 40.96905477 32.40852176 H 21.65380807 40.70204885 31.73021435 C 22.19467414 41.75222180 33.55204114 H 21.17503637 42.08508982 33.74800597 C 23.20850706 42.10015259 34.42277595 C 24.54178199 41.67865944 34.18796730 H 28.82507778 41.69503415 35.53152201 H 30.07333753 41.52031684 37.17182682 H 26.75181975 42.48733746 39.85871272 H 25.03803891 42.41703473 39.39781085 C 27.81907632 42.02152564 35.77876651 H 23.01168602 42.70524026 35.30809741 N 26.43266334 43.29624284 37.24029504 C 27.64858887 42.78988328 36.92279663 C 28.77218306 43.11636047 37.82569325 C 29.96677738 42.37922797 37.83264211 C 29.67488956 44.50772486 39.59628340 H 29.55185719 45.33557996 40.29680726 C 28.62551853 44.18916742 38.73114052 C 27.33606964 44.96472035 38.73639565 H 27.36946996 45.74327840 37.95502586 H 27.20517588 45.48164634 39.69756635 C 26.12828642 44.05251109 38.45462903 C 25.86619629 43.09641924 39.63748871 H 25.60115180 43.65872601 40.54391500 C 24.87730072 44.89259208 38.17348419 H 25.04442204 45.57139729 37.32696202 H 24.02089532 44.24709155 37.93230209 H 24.60846520 45.49129826 39.05353907 H 25.68504741 42.99920328 36.58215223 H 31.92619315 42.12502043 38.68504126 C 31.00773863 42.71144875 38.69382529 C 30.86544801 43.78288289 39.57874794 H 31.67356219 44.04276861 40.26230405 NAME = C21H15NO3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H15NO3/c1-22-19(23)13-9-5-8-12-16(13)21(20(22)24)14(11-6-3-2-4-7-11)10-15(21)18-17(12)25-18/h2-10,15,17-18H,1H3/t15-,17+,18-,21+/m1/s1 # SMILES : O=C1N(C)C(=O)[C@@]23c4c1cccc4[C@H]1[C@@H]([C@H]3C=C2c2ccccc2)O1 # Smarts: Unknown # Reference code: LUPYEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.65668566 34.51374523 28.47138020 O 21.48933259 31.15236618 29.87240310 C 19.85192346 32.28792488 28.39927764 C 21.03638519 31.40342266 28.50607983 H 21.02798355 30.50774352 27.87799927 C 22.32314973 31.91967888 28.99397377 H 23.23752453 31.40132639 28.67992163 C 18.62479361 31.77355000 27.97297437 H 18.56853309 30.73033031 27.65830660 C 17.47526167 32.56822392 27.96258370 C 20.15247605 37.19828956 25.55529582 H 19.18825546 37.24453935 25.04963281 C 21.08974228 38.21654263 25.37068486 H 20.85736809 39.06325056 24.72512793 C 22.32464261 38.14734659 26.01935605 H 23.05873976 38.94168430 25.88418211 O 17.82318741 36.53415580 29.36775534 O 22.00124984 35.64435954 30.97893200 N 19.95305947 36.15784937 30.10013368 C 20.44322763 36.11652988 26.38355805 H 19.71376663 35.31759216 26.50319462 C 22.61747200 37.07080472 26.85330807 H 23.56880489 37.02723613 27.38345820 C 21.68112512 36.03859464 27.04597219 C 22.01546941 34.92547197 27.92835301 C 23.10707339 34.17276883 28.15258078 H 24.08004716 34.12118336 27.66514211 C 22.50922243 33.38447211 29.30000882 H 23.00247263 33.52192934 30.27314537 C 21.23452266 34.28320554 29.13349906 C 19.93017510 33.63107096 28.80529816 C 17.53904657 33.87747870 28.42344688 C 18.76387385 34.40388249 28.85475499 C 18.78531380 35.77859438 29.41454043 C 21.10983841 35.37451571 30.19075869 C 19.91097759 37.42230189 30.83503261 H 19.31492635 37.32256340 31.75158497 H 20.93593059 37.69193321 31.09882898 H 19.44718153 38.18196922 30.19908239 NAME = C16H21NO3S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H21NO3S/c1-21(2,18)15(11-17)14-8-4-3-7-13(14)12-20-16-9-5-6-10-19-16/h3-4,7-8,16H,5-6,9-10,12H2,1-2H3/t16-/m1/s1 # SMILES : N#C[C](S([O])(C)C)c1ccccc1CO[C@@H]1CCCCO1 # Smarts: Unknown # Reference code: LUXPEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.25143654 29.65451402 27.42158692 H 22.18506503 31.21041863 28.31931480 H 23.01400060 31.15062478 26.72573120 C 25.22836496 29.18815919 27.32100418 H 24.72113318 28.22944477 27.17098777 H 25.32715497 29.75685236 26.39127470 H 26.21188846 29.02979182 27.77667505 C 25.10923743 31.56632955 28.75550137 C 24.34596806 32.74156022 28.78893485 C 26.55458195 31.49594396 29.07896718 C 27.01909471 30.62520058 30.08084503 H 26.29515536 30.04810500 30.65574263 C 28.38020790 30.50670543 30.35667974 H 28.71756513 29.82081670 31.13362229 C 29.29697315 31.28777162 29.65443943 H 30.36272650 31.21393963 29.87092361 C 28.84804682 32.17022399 28.67163994 H 29.55712786 32.77260411 28.10657489 C 27.48945547 32.27952291 28.36051974 H 26.22858574 32.73239490 26.67963503 O 23.92575638 29.21639770 29.60852204 S 24.27005632 30.13400531 28.51357641 C 27.02965377 33.21382194 27.27340972 H 26.59178725 34.12823316 27.70970621 C 27.89326203 34.70418383 25.62539021 H 26.94278404 34.59167502 25.07381608 C 29.08086868 34.83357113 24.67312873 H 29.22692324 33.87566701 24.15572171 H 28.81267411 35.58310587 23.91338254 C 30.34969827 35.27015998 25.41452642 H 31.15865390 35.46596114 24.69638163 H 30.69566267 34.45232143 26.06540907 C 30.05909341 36.51524887 26.26036550 H 29.85158549 37.37548313 25.60375110 H 30.92741164 36.78344406 26.88089826 C 28.85163517 36.27214466 27.15871991 H 28.54383782 37.18372595 27.68536745 H 29.08385079 35.50294461 27.91660613 N 23.71406660 33.73030459 28.78264467 O 28.12684817 33.55485432 26.42857471 O 27.69183949 35.87429564 26.40370958 NAME = C19H19NO2PS2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H19NO2PS2/c1-16-12-14-19(15-13-16)25(21,22)20-23(24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20,23H,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)NP(c1ccccc1)(c1ccccc1)[S] # Smarts: Unknown # Reference code: MADVAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.14391394 24.92443760 24.01777813 O 32.71850595 24.85721723 26.00212468 S 32.81567237 27.67584940 21.56194620 P 32.13218181 28.00233402 23.35333861 N 32.57174756 26.90328882 24.61524035 C 32.77211445 29.53330098 24.13433372 C 33.77294682 30.25535797 23.47586076 C 34.28311395 31.42172792 24.04656373 C 33.79452571 31.87240461 25.27365168 C 32.79133478 31.15640722 25.93140591 C 32.27732620 29.99078613 25.36547693 C 30.31720003 28.09085207 23.46875861 C 29.62385666 27.75443564 24.63936000 C 28.23901522 27.90518163 24.69396888 C 27.54140521 28.39471043 23.58849795 C 28.23032798 28.72620847 22.42030915 C 29.61413009 28.57218741 22.35709185 H 33.35924040 27.21159886 25.18480655 H 34.13609179 29.89083200 22.51401544 H 35.06243591 31.98046245 23.52854152 H 34.19129907 32.78551503 25.71742512 H 32.40287580 31.50949688 26.88654102 H 31.48630402 29.44643787 25.88016858 H 30.15952141 27.34846281 25.49543900 H 27.70296542 27.62712673 25.60116226 H 26.45824220 28.50788287 23.63424891 H 27.68823556 29.09827037 21.55116059 H 30.15956642 28.80677549 21.44301737 H 34.25968862 23.54755751 20.41956754 H 36.61380784 23.16683594 20.02250764 C 33.71407878 24.58809325 23.59734512 C 33.44014779 24.27155700 22.26742916 C 34.47055974 23.79366936 21.46090800 C 35.77006417 23.63322162 21.95826931 C 36.01580759 23.95963384 23.30174363 C 34.99894982 24.43159299 24.12458055 C 36.87376458 23.10072051 21.08574250 H 32.43435122 24.40356542 21.87549660 H 37.01981421 23.83592802 23.71034684 H 35.19053865 24.66280747 25.17147855 H 37.07578642 22.04301623 21.31289430 H 37.81130918 23.64971210 21.24503907 NAME = C19H15ClN2O4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H15ClN2O4/c1-21-10-15(22(25)26)16(13-8-4-5-9-14(13)20)19(21)17(23)11-6-2-3-7-12(11)18(19)24/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1 # SMILES : Clc1ccccc1[C@H]1[C@@H](CN(C21C(=O)c1c(C2=O)cccc1)C)N(=O)=O # Smarts: Unknown # Reference code: MAJHUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.38328668 34.37008281 29.78515105 C 17.47540562 33.44951853 29.95484252 H 16.84676717 33.01728422 30.73515856 C 16.63071162 34.22991543 28.92923929 H 16.68450866 33.79155280 27.92026852 H 15.57324802 34.21475438 29.25007708 N 18.11555327 32.22402502 29.29435330 O 19.16899430 32.36798069 28.68338055 O 17.48674507 31.17269036 29.40309125 C 19.01571722 34.19190793 31.88912921 C 20.36383710 34.37682515 32.24665535 C 19.90855725 33.81781874 34.54913769 C 18.56565019 33.62617775 34.22654898 H 17.84978138 33.33215989 34.99296151 C 18.13628049 33.81055080 32.91546537 H 17.08066374 33.67039877 32.68636745 N 17.20190145 35.57177249 28.92939817 C 17.86660095 35.82416246 30.18123680 C 16.36561249 36.61495706 28.36616050 H 16.92642942 37.55714229 28.32884967 H 15.42343041 36.77694332 28.92583539 H 16.10867829 36.34635190 27.33276924 C 18.94694032 36.93954263 30.10670622 O 19.64151899 37.19331598 29.14379414 C 18.92509342 37.64658851 31.41016844 C 19.85507091 38.54623654 31.93127705 H 20.74283670 38.81323596 31.35905627 C 19.61170812 39.07549134 33.19716539 H 20.31975033 39.77929793 33.63465836 C 18.46332628 38.71596566 33.92583945 H 18.30356483 39.14879135 34.91340774 C 17.53372764 37.81880279 33.40464994 H 16.64342966 37.52900680 33.96186045 C 17.77779786 37.28734428 32.13716681 C 16.99237504 36.28715046 31.38000868 O 15.86041875 35.89650266 31.62059036 C 20.80979354 34.19199248 33.55650295 H 20.26028476 33.67387160 35.57025230 Cl 21.54628014 34.85529835 31.05891692 H 21.86324051 34.34253245 33.78441315 NAME = C14H12N4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12N4/c1-3-7-12(8-4-1)16-14-11-15-17-18(14)13-9-5-2-6-10-13/h1-11,16H # SMILES : c1ccc(cc1)Nc1cnnn1c1ccccc1 # Smarts: Unknown # Reference code: RIHHIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.83728710 20.56802083 18.79479124 N 29.54226493 21.73839065 19.01004770 N 26.75077536 19.85233485 17.85538426 H 27.17626945 18.95063143 17.66721142 C 27.60791756 20.85127251 18.25400649 C 25.36881190 19.92632341 17.66564540 C 24.73689470 18.86554493 16.99213645 H 25.33721785 18.03449793 16.61684138 C 23.35997732 18.87433936 16.79707895 H 22.89114555 18.04260161 16.27133225 C 22.58365021 19.93969001 17.26063040 C 23.20963158 20.98922777 17.93373131 C 24.58815852 20.99123718 18.14260566 H 25.05055373 21.80532556 18.69602621 C 29.42688948 19.30853453 19.07370460 C 28.71141348 18.32798598 19.77284617 C 30.62856890 16.85621903 19.63448980 C 31.34195677 17.84842666 18.95824373 H 32.37037110 17.66654785 18.64755143 C 30.74467723 19.07309375 18.66760119 H 31.28408204 19.85737313 18.14030971 H 27.70216673 18.53658404 20.12522092 C 29.31514479 17.09948956 20.03982133 H 28.75972747 16.33695504 20.58507991 H 31.09811765 15.89754677 19.85216439 N 28.76872259 22.71803473 18.65327604 C 27.58386062 22.23824069 18.18080976 H 26.81398302 22.89415855 17.79709157 H 22.61860060 21.82286025 18.31319453 NAME = C15H26O3(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H26O3/c1-10-5-6-11(16)15-8-7-14(17,9-13(10,15)4)12(2,3)18-15/h10-11,16-17H,5-9H2,1-4H3/t10-,11-,13+,14+,15-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@]23[C@@]1(C)C[C@@](O)(CC2)C(O3)(C)C)O # Smarts: Unknown # Reference code: MAJLAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.51821764 25.43257587 23.53441474 O 12.43296815 23.38069418 24.54732491 O 7.38452432 26.71939399 24.68357444 C 8.63915576 27.38353227 24.51075211 C 8.66794360 28.18058968 23.20538414 C 11.50357119 24.46960380 24.54401315 C 10.93943211 24.58875629 25.96206946 C 9.79704839 25.62480671 25.94276074 C 9.80504955 26.37581342 24.60037420 C 10.32839693 24.22181298 23.53943710 C 10.80482591 24.01571037 22.09739126 C 9.44646888 23.02993154 23.93439580 H 12.94670068 23.42179933 23.72493797 H 7.41023000 25.96727108 24.06466605 H 8.71923676 28.07355755 25.36540716 H 7.86441390 28.92960806 23.23658872 H 8.43388454 27.49358437 22.37710250 H 11.75892398 24.89293068 26.62804214 H 10.59793242 23.60806238 26.31450960 H 8.81588012 25.14837885 26.05211869 H 9.88228434 26.33562589 26.77415018 H 11.47319902 24.81483980 21.75598026 H 9.92980056 24.01239852 21.43507391 H 11.31457357 23.04987622 21.97976618 H 8.93147461 23.19678181 24.88661300 H 8.67986126 22.87209476 23.16442309 C 10.02708350 28.83404452 22.95900496 C 11.16887749 27.80827337 22.98152730 C 11.21190311 27.01305808 24.32431544 C 12.19289513 25.80061800 24.20352523 C 11.66055953 27.92128967 25.48636985 C 12.50017124 28.47175345 22.61133283 H 10.21384753 29.62137408 23.70897167 H 10.02287908 29.34752575 21.98538203 H 10.93894553 27.06323979 22.20268266 H 12.61649279 25.75156847 23.18968543 H 13.04317524 25.91539783 24.89041111 H 11.74540468 27.36305166 26.42605035 H 10.97552767 28.76096957 25.66117859 H 12.65209577 28.34314639 25.27772099 H 13.35028017 27.77850572 22.67542761 H 12.72366467 29.33185987 23.25808170 H 12.46142333 28.84576499 21.57907988 NAME = C5H6N2O2:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9) # SMILES : Cn1ccc(=O)[nH]c1=O # Smarts: Unknown # Reference code: METURA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.06308781 25.72665519 24.65200000 H 27.59279603 26.10408951 24.65200000 H 32.01749580 27.38987382 23.76397212 N 30.21151144 28.02383633 24.65200000 C 29.50197322 26.81239612 24.65200000 N 28.12715929 26.96993991 24.65200000 C 27.37414897 28.16720243 24.65200000 C 28.21062193 29.35294726 24.65200000 C 29.56097759 29.23240502 24.65200000 C 31.66865694 27.93032028 24.65200000 H 27.73111584 30.32626915 24.65200000 H 30.21528855 30.10332030 24.65200000 H 32.08193454 28.94338653 24.65200000 H 32.01749580 27.38987382 25.54002788 NAME = C25H17FO:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C25H17FO/c1-18-12-15-21(16-13-18)24-22(17-14-19-8-4-2-5-9-19)23(26)25(27-24)20-10-6-3-7-11-20/h2-13,15-16H,1H3 # SMILES : Cc1ccc(cc1)c1oc(c(c1C#Cc1ccccc1)F)c1ccccc1 # Smarts: Unknown # Reference code: MAPJIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.53211069 46.24226440 48.48438254 C 49.45395248 48.79215741 49.69251396 C 49.05004129 48.73272311 51.04104224 C 48.11450837 47.79042598 51.45738116 H 47.81429027 47.75952625 52.50484159 C 47.56189099 46.88910118 50.54465295 C 47.95673033 46.94061750 49.20552573 C 48.89132204 47.87865353 48.77780393 H 49.18814280 47.90607137 47.73116623 F 50.81366191 49.48709876 46.88856582 O 50.93401675 50.64185230 50.20308892 C 50.42618246 49.77263763 49.26174083 C 51.02456090 50.08861579 48.06620426 C 51.92822179 51.18050389 48.25326215 C 51.83265534 51.48719830 49.61329385 H 49.47676050 49.43134236 51.75849471 H 53.54736148 51.39697500 43.82113232 C 52.46160311 52.46826647 50.46913725 C 52.09024629 52.57693152 51.82459142 H 51.32062253 51.91904328 52.22407433 C 52.69068403 53.51832286 52.65130363 C 53.68183527 54.38787610 52.17304230 C 54.04532548 54.27806543 50.82298392 H 54.81103270 54.94293622 50.41947934 C 53.45481662 53.34154764 49.98327467 H 53.76213738 53.28103884 48.94140560 H 54.66075688 56.28282131 52.53610413 C 52.70431132 51.77573350 47.24929728 C 53.35896095 52.26514029 46.34285602 C 54.13016410 52.85029052 45.30962349 C 54.14166877 52.28867685 44.01520544 C 54.90292647 52.86810998 43.00498517 H 54.90281464 52.42384564 42.00969440 C 55.66414918 54.01184453 43.26028529 H 56.25879935 54.46197203 42.46586129 C 55.65919108 54.57649074 44.53865553 H 56.25008202 55.46926946 44.74314133 C 54.90154173 54.00610082 45.55643483 H 54.89335129 54.44627260 46.55290190 H 52.38021650 53.58315706 53.69553717 C 54.35101990 55.38218959 53.08178392 H 55.25589379 54.95149896 53.53825828 H 53.68859811 55.68912581 53.90123392 NAME = C18H22NO3P:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H22NO3P/c1-18(2)14-21-23(20,19-13-15-9-5-3-6-10-15)22-17(18)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,19,20)/t17-,23-/m1/s1 # SMILES : O=[P@]1(NCc2ccccc2)OCC([C@H](O1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: MAPLOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.39586261 19.60026507 15.99918658 H 22.19137371 17.90902518 15.47121225 C 24.27437424 18.55241093 15.64950994 C 25.08894261 19.59493498 16.42864635 H 25.12003820 19.37373272 17.50159661 H 26.12301925 19.64003165 16.06562049 C 24.29668407 18.88085671 14.14976921 H 23.82662721 19.85753230 13.96658464 H 23.75277261 18.13032756 13.55839869 H 25.32512182 18.93105124 13.77152682 C 24.79864125 17.09756723 15.88244611 H 24.19004725 16.42070173 15.25799983 C 26.25513157 16.87373294 15.55347221 O 24.60792489 16.71856446 17.27291967 O 22.23510215 15.62765556 17.50374460 O 22.61778419 18.22824820 17.48730037 P 23.11758230 16.74363346 17.89412264 C 25.67517675 17.65192110 20.18113835 C 26.53185637 18.75868617 20.18378579 H 26.10930303 19.76553662 20.16802308 C 27.91767718 18.59096615 20.19136550 C 27.61730622 16.19726777 20.18626162 C 26.23322860 16.36951415 20.17876824 H 25.57902393 15.49882710 20.13664138 C 24.17122788 17.87087371 20.19820023 H 23.82159327 17.91304853 21.24126512 H 23.94631266 18.85712836 19.76673494 N 23.37021680 16.86257753 19.51339588 H 22.94159931 16.12997035 20.06418762 H 24.64206739 20.59087270 16.30126497 C 26.62709319 16.45453130 14.27058724 H 25.85763223 16.25426604 13.52332192 C 27.97150108 16.27565669 13.94263517 H 28.24490101 15.94601887 12.94025524 C 28.96072321 16.50045496 14.90137723 H 30.01085093 16.35295728 14.64911702 C 28.59511920 16.89852234 16.18874492 H 29.35617444 17.06077748 16.95237129 C 27.25246836 17.08464660 16.51338458 H 26.97290853 17.37667359 17.52232584 H 28.56961368 19.46459643 20.18397782 C 28.46507522 17.30701842 20.19427985 H 29.54655493 17.17146644 20.19331426 H 28.03584810 15.19098906 20.17249167 NAME = C13H12O4:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H12O4/c1-8(14)12-10(15)7-11(17-13(12)16)9-5-3-2-4-6-9/h2-6,11,14H,7H2,1H3/b12-8+/t11-/m0/s1 # SMILES : C/C(=C\1/C(=O)C[C@H](OC1=O)c1ccccc1)/O # Smarts: Unknown # Reference code: POXTIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.52622519 34.49157983 34.46902541 C 20.76627803 34.72822817 33.23912790 H 20.09123656 34.34158972 34.00259061 C 20.26064999 35.14912593 32.00761671 H 19.19142194 35.08930564 31.80555353 C 21.12926580 35.65650076 31.04016568 H 20.74163224 35.99712449 30.08019510 C 22.49613150 35.74038391 31.30566512 C 24.49881570 35.34423168 32.76798411 H 24.93570380 36.16992272 32.17944729 H 23.17160370 36.14867821 30.55138174 C 23.00886284 35.31012560 32.53426348 C 27.03386480 34.89959562 33.82975017 C 28.40645061 34.97614138 34.14947640 C 26.64750819 34.10088734 32.70019490 O 27.48345125 33.46671505 31.99859934 O 29.26964507 34.33405672 33.40777749 C 25.18183360 34.03466657 32.37312964 H 24.72253380 33.20022494 32.92905957 H 25.05518975 33.82517970 31.30387604 O 24.73539666 35.62627409 34.16862200 H 28.68415425 33.83267647 32.66836567 C 26.01143124 35.54509782 34.67306896 C 28.99465786 35.74444754 35.28090412 H 30.08356267 35.76766486 35.17155261 H 28.72427559 35.26884612 36.23377500 H 28.58102414 36.75804320 35.33343993 O 26.20297988 35.98620636 35.78994508 NAME = C13H12N4O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H12N4O4/c1-9(10-5-3-2-4-6-10)15-13-12(17(20)21)7-11(8-14-13)16(18)19/h2-9H,1H3,(H,14,15)/t9-/m1/s1 # SMILES : O=N(=O)c1cc(cnc1N[C@@H](c1ccccc1)C)N(=O)=O # Smarts: Unknown # Reference code: RIWQET01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 14.87185575 14.21586439 16.07639350 H 14.08007458 14.80096374 15.79847857 N 15.06950069 16.53988685 14.24611449 H 12.03119610 13.50717172 16.32678472 C 14.68160499 13.08705822 16.99825254 H 15.59388336 13.02267627 17.60495362 C 14.52200659 11.76569466 16.23114818 H 14.38322644 10.94016179 16.94050468 H 15.41804212 11.56517816 15.63111940 H 13.65072177 11.79443825 15.56409774 C 13.50775499 13.38912025 17.91085814 C 12.21549557 13.57676561 17.40061696 C 11.14830108 13.85192189 18.25466825 H 10.15052921 14.00075557 17.84241409 C 11.35602344 13.93267921 19.63306145 H 10.52115019 14.14499012 20.30039791 C 12.63714518 13.74200996 20.15085639 H 12.80835500 13.80504668 21.22532504 C 13.70535221 13.47660554 19.29257586 H 14.70779544 13.33618052 19.69992814 O 15.28556117 17.47709692 13.47962746 O 19.98757055 16.54372915 13.30826948 O 20.79304848 14.84872046 14.44112736 N 17.14165579 13.85553665 15.91266074 N 19.86753114 15.57766073 14.06678608 C 16.04839558 14.58789396 15.56072562 C 16.19161514 15.71256609 14.67070261 C 17.44464539 16.03988423 14.17899688 H 17.56487245 16.88529841 13.50594392 C 18.52931137 15.26784495 14.56438273 C 18.32829542 14.18583413 15.43648375 H 19.18047615 13.57840106 15.74436083 NAME = C8H8BrNO(2):GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) # SMILES : CC(=O)Nc1ccc(cc1)Br # Smarts: Unknown # Reference code: MEWFUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.27983648 37.14147375 23.66288634 O 18.22846986 36.18866914 21.29939102 N 17.70715948 34.27977399 22.47555387 H 18.03104156 33.33518119 22.64988644 C 19.69967286 34.30204110 21.07092588 H 19.64281194 34.29425033 19.97535918 H 20.59775914 34.86856783 21.34686493 H 19.80634024 33.27040571 21.42883404 C 18.48275389 35.03231397 21.61250949 C 16.52715336 34.63336288 23.15268313 C 15.94004849 33.66016558 23.97813545 H 16.40343301 32.67592041 24.07148077 C 14.77201639 33.92855848 24.68356246 H 14.32784084 33.16559637 25.31967022 C 14.18032586 35.18533953 24.56450369 C 14.74783067 36.16274515 23.75067587 C 15.91901889 35.89408065 23.04319610 H 16.36725814 36.65094187 22.40700653 NAME = C17H21NO3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H21NO3/c1-20-14-7-11-10-18-6-5-17(13(11)9-15(14)21-2)4-3-12(19)8-16(17)18/h3-4,7,9,12,16,19H,5-6,8,10H2,1-2H3/t12-,16+,17+/m1/s1 # SMILES : COc1cc2c(cc1OC)CN1[C@@H]3[C@@]2(C=C[C@H](C3)O)CC1 # Smarts: Unknown # Reference code: MARITD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.02127386 23.43358385 15.96250959 C 20.04872314 21.94895564 16.20603388 C 19.44351677 21.57862027 17.56597130 C 19.63359535 23.98744305 18.37258022 O 21.42753451 21.52768172 16.07930067 H 19.78306362 25.39596995 16.64493996 H 20.17487001 23.75857578 14.93192559 H 19.45603525 21.46097358 15.40964788 H 19.67641107 20.53310264 17.81785464 H 18.34691497 21.64393429 17.48623636 H 20.78945985 26.50912102 18.05493275 H 17.46657417 23.87705153 17.97083810 H 21.43202014 20.55831847 16.03329927 C 19.96633668 22.49983013 18.66158074 N 19.35031732 22.26759426 19.97967697 C 20.20571794 22.89906642 20.99471380 C 20.69985813 24.29118828 20.62895050 C 21.43106222 25.03813737 21.56446413 C 21.92290192 26.30402172 21.26075279 C 21.68250245 26.84088981 19.97152084 C 20.95979226 26.09429581 19.04464826 C 20.46341688 24.81823460 19.35503524 C 18.13630391 24.06230100 18.82172952 C 18.02871462 22.93358167 19.89059172 O 22.63453006 27.10031369 22.11178293 C 22.90882471 26.58792850 23.40864907 H 21.05373599 22.35963477 18.74227036 H 21.07201795 22.23722163 21.16638355 H 19.64935745 22.92481828 21.94400428 H 21.61147456 24.61046734 22.55071651 H 17.89635960 25.05241904 19.22601606 H 17.74034425 23.31014290 20.87961640 H 17.27084609 22.19533859 19.59305695 H 21.98237188 26.39060051 23.97266663 C 21.99395080 28.65277751 18.45747080 H 22.44476722 28.03779716 17.66150227 H 20.92141284 28.79241118 18.24361357 O 22.20284173 28.08285908 19.74248745 H 22.48700166 29.62974703 18.48255493 H 23.50789457 25.66375091 23.36241993 H 23.48396769 27.36628693 23.92008178 NAME = C20H25FO3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H25FO3/c1-19(2)6-4-7-20(3)11-9-12-10(5-8-23-12)13-14(11)15(16(19)20)17(21)24-18(13)22/h5,8,11,13-17H,4,6-7,9H2,1-3H3/t11-,13+,14+,15-,16-,17-,20+/m0/s1 # SMILES : F[C@H]1OC(=O)[C@H]2[C@@H]3[C@H]1[C@H]1C(C)(C)CCC[C@@]1([C@H]3Cc1c2cco1)C # Smarts: Unknown # Reference code: MATGUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.92495089 16.32281202 16.78694213 C 13.92724365 17.24308502 16.99845054 C 14.24078754 18.70928422 16.98626019 C 12.71309095 16.49849146 17.15233478 H 11.72467372 16.89391111 17.35278812 C 13.05997237 15.18620167 17.02877936 H 12.50451335 14.25826643 17.07819515 F 14.77821579 21.31723491 15.75920093 O 12.48681062 19.40967169 18.54141157 O 13.97113430 20.94588208 17.88164022 H 14.09979975 19.10582973 15.96475737 C 13.45780180 19.64467074 17.87238728 C 15.12656648 21.26764443 17.12161697 C 18.86043982 18.49882669 15.20483567 H 18.25117094 18.55961502 14.28658509 H 19.27480871 17.47900849 15.23907395 H 15.84306176 18.39110949 18.34671492 C 16.57569785 18.04749966 16.34112320 H 16.17560692 18.26500239 15.33464021 C 16.38940327 16.54031746 16.57019071 H 16.74909437 15.95793015 15.70819861 H 16.95669276 16.18775394 17.44814086 C 18.67902102 18.36360771 17.71587739 H 18.16372280 18.71043113 18.62065997 H 18.76206517 17.27047302 17.78439087 C 19.99377986 19.53279774 15.12751983 H 20.69461487 19.38640847 15.96418289 H 20.58662511 19.36240438 14.21681407 C 19.47071979 20.97448991 15.12208488 H 18.91982956 21.14161704 14.18056354 H 20.31671724 21.67970501 15.10851957 C 18.52135307 21.35196544 16.29408044 C 17.44173759 20.24021608 16.34297715 H 16.95918899 20.29727434 15.35088392 C 16.27240409 20.28366692 17.36078038 H 16.64428825 20.52773825 18.36728019 C 15.72654151 18.83938131 17.34780479 C 17.95105069 18.75338790 16.41437658 C 17.86923143 22.70231790 15.93783862 H 18.64289661 23.43781396 15.67399024 H 17.30660408 23.12216477 16.78338059 H 17.18366051 22.61059693 15.08457754 C 19.31060737 21.55247364 17.60153127 H 19.91015407 22.47129488 17.53372432 H 20.00013632 20.73177115 17.82346696 H 18.64273589 21.66565539 18.46717523 H 19.69889620 18.75709132 17.75500696 H 15.36310757 22.29855491 17.40815757 NAME = C17H26N2O2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C17H26N2O2/c1-5-15-7-6-8-17(18-15)19(21)16(13(2)3)10-9-14(4)11-12-20/h6-8,11,16,20-21H,2,5,9-10,12H2,1,3-4H3/b14-11+/t16-/m0/s1 # SMILES : OC/C=C(/CC[C@H](N(c1cccc(n1)CC)O)C(=C)C)\C # Smarts: Unknown # Reference code: MAYVAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 9.56399788 10.01019389 19.52991360 C 10.49809655 7.73250993 16.95951756 C 8.13100391 10.22612445 19.21530516 H 7.80721389 9.23489932 18.87303303 C 7.37107863 10.57478930 20.50142053 C 5.84795054 10.59822727 20.29571601 H 5.51884428 9.61781611 19.92045108 H 5.60577065 11.32988706 19.50639615 C 7.89023262 11.19976746 18.06791636 C 7.35767570 10.73978583 16.92817471 H 7.15765522 11.40060931 16.08335112 H 7.11357034 9.68497534 16.80475521 C 8.24869012 12.64906686 18.24814214 H 7.97358813 13.23101822 17.36014761 H 7.73648287 13.08919435 19.11754210 H 9.32462131 12.77474539 18.43118398 C 9.74015583 6.72987793 16.12558176 H 8.97201008 6.26558237 16.75973118 H 10.42320664 5.93370332 15.79549757 C 9.07497968 7.38371441 14.90468284 H 8.50092138 6.64739621 14.32622572 H 8.39125544 8.18303651 15.21848540 H 9.82607166 7.82974786 14.23829613 O 2.12380608 9.77127507 23.07219110 H 1.65222927 9.67204741 23.91317066 H 7.62425277 9.82132536 21.26338861 H 7.71609241 11.54573232 20.88489457 C 5.07470296 10.94489660 21.54547028 C 4.29107711 10.01975192 22.12685887 H 4.22093254 9.03424301 21.65619375 C 3.47910437 10.15859217 23.37093633 H 3.51169341 11.18780448 23.76619361 H 3.89474900 9.49413137 24.15307919 C 5.26113375 12.34826900 22.06006467 H 4.48470038 12.64593766 22.77363060 H 6.23210106 12.46821146 22.56517514 H 5.25098878 13.06597009 21.22609997 O 10.18795244 11.16149147 20.09899703 C 11.87042101 7.94184846 16.78603805 H 12.43276412 7.34828182 16.06640021 C 12.49082210 8.93056673 17.55050175 H 13.55726668 9.12755563 17.43507650 C 11.75051043 9.67272281 18.46109181 H 12.20334543 10.45486307 19.06220827 C 10.37810224 9.38125418 18.57433264 H 10.31634434 10.90578356 21.02784746 NAME = C16H18FN3O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H18FN3O3/c1-9(2)14-19-12(13(21)16(23)20(14)3)15(22)18-8-10-4-6-11(17)7-5-10/h4-7,9,21H,8H2,1-3H3,(H,18,22) # SMILES : Fc1ccc(cc1)CNC(=O)c1nc(C(C)C)n(c(=O)c1O)C # Smarts: Unknown # Reference code: MAYZET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 50.93584908 54.55829757 49.66376369 C 48.98720674 55.03306091 48.38140318 H 46.96882927 54.58450789 47.16831964 H 51.66830954 55.08641812 50.12817954 N 48.19123213 56.09553532 47.85840063 N 49.55431883 57.80558784 48.72236645 N 51.69806006 58.65846048 50.10855406 O 52.36260264 56.50170491 50.53877369 C 48.50676275 57.42984958 48.04532690 C 50.14879321 55.49548476 49.14223982 C 50.37257007 56.85429482 49.27084915 C 47.02158228 55.67373820 47.08245625 H 47.13424740 55.94358500 46.02487565 H 46.10311044 56.11924187 47.47918163 C 47.57469765 58.49476401 47.49679243 C 46.49126178 58.82570462 48.54324780 H 45.78037526 59.55982199 48.14118743 H 45.92243949 57.93777269 48.85018078 H 46.95517064 59.25184450 49.44301424 C 48.33886332 59.75429277 47.07587090 H 49.11306139 59.52510050 46.33272449 H 47.64389543 60.48198925 46.63606258 H 48.82946932 60.22454952 47.93642445 C 51.55932828 57.31801108 50.02484093 H 47.07642184 58.09244470 46.60347147 H 52.46417468 60.08572471 51.42987439 H 51.00231666 59.19104290 49.58768656 F 56.37403045 61.60631823 46.97930505 C 52.83251916 59.31458239 50.73811579 C 53.78603272 59.93292117 49.73788931 C 54.49666760 59.12050825 48.84221693 C 55.36949289 59.67610711 47.91003526 C 55.52446799 61.05882300 47.88496346 C 54.84009468 61.89537771 48.75605096 C 53.96787282 61.31793266 49.68148687 H 53.34014010 58.54469101 51.33473661 H 55.93039013 59.05638567 47.21233832 H 53.42303604 61.96223259 50.37349579 H 54.36724085 58.03808261 48.87787420 H 54.99002352 62.97245984 48.70477949 NAME = C6H9N2O2P:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H9N2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H4,7,8,9) # SMILES : NP(=O)(Oc1ccccc1)N # Smarts: Unknown # Reference code: PPOSAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 63.14854575 72.90650573 71.06490078 H 61.54577814 74.29295360 70.71088206 H 62.69233857 72.08707692 70.51168277 O 63.43384265 69.80148080 70.51422868 C 63.12703703 75.19889628 71.86749177 H 62.68812132 69.98655357 73.13381677 H 62.62959712 76.16501892 71.94481282 C 64.39772772 72.72598260 71.66519159 H 65.68450956 68.19483523 71.65598521 H 66.54460242 69.51539278 71.09208746 N 65.82354105 69.20001561 71.73768737 O 65.10724653 71.53318015 71.59016385 C 65.01807270 73.76865920 72.35692382 C 64.38035113 75.00458800 72.45244099 H 64.18842165 70.08296409 73.92772120 H 65.99417164 73.59654745 72.80867600 H 64.86650980 75.81834696 72.99050977 N 63.68486450 69.80187614 73.09197587 P 64.39287707 70.05880648 71.61072109 NAME = C9H11NO:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H11NO/c1-7(2)10-8-3-5-9(11)6-4-8/h3-6,11H,1-2H3 # SMILES : CC(=Nc1ccc(cc1)O)C # Smarts: Unknown # Reference code: PROAPH01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.60435224 22.15813256 24.12278518 H 19.68217794 21.54453121 24.87004331 C 20.41157988 24.27449120 23.41790045 C 20.39577854 23.25439988 24.37244221 C 21.16298716 23.38634597 25.53498971 H 21.14863258 22.59783987 26.29102233 N 22.72136846 26.71213880 25.05205725 C 21.93347436 24.52789777 25.74147090 H 22.51188310 24.64114451 26.65784392 C 21.98493892 25.54639824 24.77742913 C 21.20202439 25.40304065 23.61822818 H 21.19893711 26.20063776 22.87514384 C 23.69389781 27.10583557 24.31436928 H 23.99577637 26.89529550 22.18907124 C 24.25582379 26.37018439 23.12068940 H 23.87710309 25.34506012 23.05251865 H 25.35363342 26.35262760 23.17240311 C 24.36537817 28.40441446 24.66813782 H 24.34753142 29.09663843 23.81240930 H 25.42587103 28.23858619 24.91284612 H 23.86522921 28.87054067 25.52261159 NAME = C5H4O3:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2 # SMILES : O=C1OC(=O)C(=C)C1 # Smarts: Unknown # Reference code: MEXCUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.81763490 28.71065282 24.80830064 O 19.23766906 29.82241898 23.78418013 O 19.15802369 30.96918912 25.74819473 C 19.75234172 30.07434113 24.83791834 C 21.02357881 29.58043709 25.43857818 C 21.17133441 30.23218276 26.77943647 H 21.19283866 29.52242878 27.61864428 C 19.93542602 31.10576879 26.90186886 O 19.60267174 31.82342410 27.80044847 H 22.74608859 28.35198759 25.25108563 H 22.06666213 30.86350513 26.87052966 NAME = C21H20N2O5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H20N2O5/c1-14(18(24)27-3)21(16-11-7-8-12-17(16)23(2)19(21)25)22-20(26)28-13-15-9-5-4-6-10-15/h4-12H,1,13H2,2-3H3,(H,22,26)/t21-/m0/s1 # SMILES : COC(=O)C(=C)[C@]1(NC(=O)OCc2ccccc2)c2ccccc2N(C1=O)C # Smarts: Unknown # Reference code: MEBMIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 47.94413891 52.29493917 40.05880603 N 48.06929396 54.63658641 41.96319019 H 47.05461811 54.65700291 41.91964040 N 50.21453969 52.78604861 40.10046159 O 47.39745273 55.86825412 37.41922697 O 49.07312170 54.39783851 37.81578308 O 49.70322753 53.60292320 43.23441253 C 48.74625374 54.57185710 40.67145600 C 47.96132023 55.42580833 39.67972491 C 48.45499239 54.66925223 46.25236367 C 50.20251622 54.99959659 40.71815056 C 48.87132644 53.07110043 40.21053490 C 51.00501702 53.90910151 40.35415398 C 48.21891328 55.15812468 38.23092701 C 48.00909697 53.54225932 45.35962801 H 48.80536542 52.80141822 45.21786511 H 47.11418984 53.05206807 45.76023592 C 50.71147490 51.49128976 39.70104780 H 51.23898361 51.55652882 38.73820569 H 49.84799665 50.82641676 39.59480831 H 51.39344854 51.08501130 40.46114457 C 48.57466965 54.03618842 43.09214108 C 49.78013995 55.12694347 46.21794658 C 47.61539759 55.65926480 36.01010092 H 47.47083346 54.60324033 35.75112850 H 48.63171815 55.96086575 35.72774317 C 47.54411871 55.29053681 47.11563281 H 46.51180355 54.93768572 47.15003764 C 47.94409358 56.35039423 47.92998628 H 47.22577179 56.82276147 48.60023679 C 49.26427116 56.80195143 47.88673468 H 50.13378632 57.06791604 41.30240917 H 50.49081487 54.65000918 45.54285717 C 50.18035289 56.18807838 47.02945806 H 51.21322485 56.53513097 46.99576566 C 47.15013245 56.42332335 40.06165830 H 46.64019746 57.03245300 39.31978912 H 46.99641412 56.66737644 41.11158047 H 46.87349435 56.28505220 35.50685828 H 49.57993241 57.62883139 48.52311206 C 50.76518419 56.22346845 41.02416729 C 52.38924660 54.02292675 40.29535693 H 53.01895884 53.18022756 40.01447560 C 52.16117911 56.35346881 40.97940379 H 52.62658549 57.30701651 41.22514418 C 52.95462561 55.26434231 40.61694163 H 54.03807718 55.37739662 40.58020437 NAME = C27H15Br3O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C27H15Br3O3/c28-22-7-1-16(2-8-22)25(31)19-13-20(26(32)17-3-9-23(29)10-4-17)15-21(14-19)27(33)18-5-11-24(30)12-6-18/h1-15H # SMILES : O=C(c1ccc(cc1)Br)c1cc(cc(c1)C(=O)c1ccc(cc1)Br)C(=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: NEKXIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 4.93528118 14.52226139 24.09828109 H 4.13466789 13.85260439 23.78597700 C 5.47772503 15.43816254 23.20547827 H 5.10199479 15.51250652 22.18680235 C 6.52032825 16.26444989 23.63369326 C 7.02071931 16.18776190 24.93299838 O 4.27412499 12.39801764 25.84139383 O 4.60297047 10.25249581 30.41707473 C 4.97061156 12.43728049 28.60474333 H 5.03534122 11.45517609 28.13746249 C 4.85804871 13.58008313 27.80311184 C 4.71824988 14.83206672 28.41105080 H 4.61383030 15.73797528 27.81505607 C 4.67416066 14.94718357 29.80631967 C 4.84394247 13.80328705 30.59466080 H 4.84650923 13.89057866 31.68063173 C 5.00773738 12.54514392 29.99764444 C 4.80674424 13.39868863 26.31075981 C 4.54908890 16.31925123 30.40106110 C 5.12584242 11.28884075 30.81340636 C 5.40431344 14.43748043 25.41915006 C 6.45324681 15.27828413 25.82280996 H 6.85266815 15.21346066 26.83418465 C 2.06010976 15.89620293 33.26188593 H 1.23476740 15.25154039 33.55730691 C 2.76114324 15.65609924 32.08221016 H 2.46322208 14.81882745 31.45190997 C 5.87430217 11.32229196 32.10682619 C 6.93698618 12.20727316 32.34620858 C 6.22646781 10.33453457 34.29900383 H 5.95459194 9.61357674 35.06756512 C 5.54003832 10.37931687 33.09144426 H 4.72914330 9.68005925 32.89002227 O 5.06038597 17.27839710 29.82895997 Br 1.49551807 17.30019615 35.68352610 C 3.81237136 16.49847603 31.68752024 C 4.14570723 17.59554807 32.49751028 H 4.94737395 18.25872106 32.17413289 C 3.47050391 17.83427688 33.68837028 H 3.74179992 18.67539464 34.32342886 C 2.42997885 16.97856634 34.05997061 Br 8.23015604 11.17008720 36.15788848 H 7.84160676 16.82980067 25.24570357 H 7.23475963 12.92549444 31.58289406 C 7.64945291 12.15912137 33.54253389 H 8.48392395 12.83486764 33.71891635 C 7.27907320 11.22838007 34.51292654 NAME = C18H23NO5:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H23NO5/c1-12(16-8-7-15(10-20)24-16)17(21)19-14(11-23-18(19)22)9-13-5-3-2-4-6-13/h2-6,12,14-16,20H,7-11H2,1H3/t12-,14+,15+,16-/m1/s1 # SMILES : OC[C@@H]1CC[C@@H](O1)[C@H](C(=O)N1[C@H](COC1=O)Cc1ccccc1)C # Smarts: Unknown # Reference code: MECWAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.01133552 23.86488180 34.66273418 H 31.45672287 23.37431924 33.95300388 H 33.35343095 20.16725235 37.36808871 C 33.12987287 22.32748020 37.45756604 H 32.47206992 22.23716784 38.33037264 H 33.77586149 23.20685103 37.60100289 C 32.35223972 22.45047128 36.15217319 H 31.47346925 21.77612198 36.16442388 C 31.88006940 23.84751077 35.79767897 H 31.29241393 24.25952767 36.63052145 H 32.76360741 24.49382734 35.64253545 H 33.40979320 24.04451982 33.02050783 C 32.78445250 27.19327210 31.88435859 H 32.12081362 28.03945317 32.06130087 C 33.75418879 27.26005749 30.88351389 C 33.50719248 24.95013931 32.41989030 C 32.65946824 26.03304075 32.65078445 H 31.89397491 25.95760339 33.42260504 C 36.60554437 23.77003242 32.23404643 H 37.27494239 22.96055247 31.91651614 H 38.44980794 24.92732890 32.56599874 C 35.44404189 23.85446105 31.21460930 H 35.90440956 23.92970444 30.21789715 H 34.91325471 22.89401106 31.24591793 O 35.78283050 24.84582433 35.51120137 O 35.80175749 21.31449030 33.12205155 N 36.17249601 23.49151421 33.61115570 C 36.21970250 24.65943321 34.40151319 C 35.84580560 22.17857420 33.98643478 C 35.67935381 21.86317156 35.46444096 H 35.70995911 22.79432047 36.04017447 C 34.31372649 21.18784020 35.70422844 H 34.30621738 20.21106331 35.19492350 C 33.96123688 21.06670946 37.19758776 H 34.84613617 20.99220951 37.84039256 C 36.85318898 20.95392540 35.87033866 H 36.80674574 20.70832222 36.93849477 H 37.81437929 21.45336347 35.69039337 H 36.84167461 20.01938573 35.29491014 C 37.36779016 25.08521667 32.45153406 H 37.18423006 25.82614610 31.66629910 C 34.49585068 25.00625785 31.42685787 H 33.84992389 28.15772134 30.27234450 C 34.60072909 26.17392421 30.65823232 H 35.34764907 26.22798604 29.86335239 O 36.85659061 25.62879858 33.68905155 NAME = C21H15NO2S(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H15NO2S/c23-21-20(25-14-8-2-1-3-9-14)19-15-10-4-6-12-17(15)24-18-13-7-5-11-16(18)22(19)21/h1-13,19-20H/t19-,20-/m1/s1 # SMILES : O=C1[C@H](Sc2ccccc2)[C@@H]2N1c1ccccc1Oc1c2cccc1 # Smarts: Unknown # Reference code: MEFHAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.36325676 44.00678367 29.24043610 C 19.70095136 42.10866830 28.24076050 H 18.93188542 42.27091360 27.48684026 H 20.29321960 40.17391414 27.48176482 C 21.43773356 40.73284839 29.20891575 H 22.03073887 39.82093289 29.22600297 S 24.18895876 40.54646630 34.23637810 O 23.93312409 39.52617934 30.77605999 C 23.63214313 40.53745754 31.37447738 C 25.77045888 39.74103446 34.27918584 C 26.32447086 39.08159428 33.17182298 H 25.78532135 39.04346752 32.22504334 C 27.56154179 38.44881983 33.29798286 H 27.99048914 37.94516416 32.43149158 C 28.23602436 38.43595869 34.52036463 H 29.19645206 37.92949577 34.61154693 C 27.67065501 39.07466265 35.62572919 H 28.18956958 39.07473400 36.58438827 C 26.44966921 39.73707024 35.50657434 H 26.02330157 40.26285659 36.36092490 C 20.91586808 42.89186052 30.18237763 C 20.46167041 40.93848876 28.23901924 C 21.67173266 41.70146781 30.19960293 O 21.02612291 43.89019708 31.14624557 N 22.63636559 41.48339954 31.18340497 C 22.25801603 44.46895891 31.43374847 C 22.41477924 45.82481730 31.15763788 H 21.60636401 46.35630024 30.65766869 C 23.59307403 46.47074601 31.53251423 H 23.71934031 47.53117882 31.31619019 C 24.60290742 45.76126451 32.18296849 H 25.52141427 46.26415995 32.48256217 C 24.43518286 44.40289685 32.45514192 H 25.21813851 43.85656314 32.98147080 C 23.26425685 43.73826640 32.08268596 C 22.99683836 42.29154756 32.37474945 H 22.22770344 42.19401285 33.16003506 C 24.18278938 41.31197099 32.59513793 H 25.16797427 41.74855833 32.38656488 NAME = C15H17N3O3S2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H17N3O3S2/c1-20-11-2-4-12(5-3-11)23-14(13-10-22-17-16-13)15(19)18-6-8-21-9-7-18/h2-5,10,14H,6-9H2,1H3/t14-/m0/s1 # SMILES : COc1ccc(cc1)S[C@H](C(=O)N1CCOCC1)c1csnn1 # Smarts: Unknown # Reference code: MEGZOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.51711008 16.80956662 21.13662582 H 31.45837108 16.75790672 25.42481025 S 30.46539774 20.56659154 18.70106424 O 32.27328402 22.70631821 16.65574077 O 28.17192598 25.01840812 17.58814763 N 33.85674529 21.14996099 20.08376506 N 30.73041089 23.82662320 17.90503906 C 33.87452926 20.58162290 17.85732339 H 33.55866034 20.49740402 16.82440064 C 33.18732482 21.19604534 18.88705038 C 31.83936097 21.83196567 18.86389673 H 31.70771963 22.32045740 19.83664058 C 31.64219360 22.82338086 17.70631851 C 30.48284626 24.78684025 16.83016785 H 31.11512318 24.50804416 15.98024771 H 30.77048778 25.79348653 17.17651877 C 29.00459853 24.77450231 16.45360729 H 28.74509132 23.79937745 15.99884606 H 28.78344649 25.57062910 15.73161914 C 28.39290652 24.03082388 18.59037416 H 28.12090447 23.02812239 18.20891959 C 29.85014229 24.00649195 19.05649563 H 30.09834619 24.95749271 19.55749554 H 29.97651538 23.18849073 19.77102642 C 30.77429385 19.57637372 20.13989904 H 29.54101892 20.77372254 21.43799460 C 31.60932544 18.44927247 20.06039827 H 32.06280597 18.18678660 19.10561566 O 31.60690318 17.20894583 23.46334746 C 30.19712814 19.90598630 21.36973223 C 30.44720219 19.14118271 22.50874135 H 29.98478169 19.42306469 23.45198393 C 31.28987619 18.02362752 22.41926972 C 31.86576480 17.68104865 21.18549003 C 31.06894279 17.52245504 24.74587552 H 29.96832107 17.48014653 24.74340232 H 31.39806435 18.51585028 25.08860684 S 35.32850510 19.98200214 18.46524106 N 34.99425470 20.55629303 20.05854334 NAME = C12H13N3O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H13N3O/c1-2-4-8(5-3-1)15-10-6-11(16-15)12-9(10)7-13-14-12/h1-5,9-12H,6-7H2/t9-,10+,11-,12-/m0/s1 # SMILES : c1ccc(cc1)N1O[C@H]2C[C@@H]1[C@H]1[C@@H]2N=NC1 # Smarts: Unknown # Reference code: PTZXDE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.46321428 16.10389845 23.32218173 C 17.93594964 15.26298348 24.33854128 C 19.27178960 15.33657204 24.73667103 C 20.14994780 16.24022256 24.14007359 C 19.67879292 17.07026982 23.11882366 C 18.35332048 16.99971894 22.70209590 C 14.19757835 15.79960308 24.08276977 C 13.28209231 16.01483766 22.85356233 C 13.09956253 18.21538413 21.92536275 C 14.09138502 17.05145066 22.01886347 C 15.32770112 17.27660382 22.91451579 H 14.00317024 17.94163686 24.57925938 H 15.54475256 17.19695921 25.11600659 H 17.25404926 14.55666386 24.80339475 H 19.62450643 14.67598632 25.52919940 H 21.19079088 16.29226995 24.45677759 H 20.35337543 17.77331038 22.62980248 H 18.00994754 17.62334946 21.87670916 H 13.76824320 15.23617942 24.91679549 H 13.06215424 15.05619728 22.36782444 H 14.39688907 16.67406618 21.03811544 H 15.94625788 18.14394817 22.66757926 N 16.13559563 16.03443614 22.82179441 N 11.99537300 16.67302548 23.19570733 N 11.89513403 17.81639989 22.72035501 O 15.34063674 15.05951941 23.59822466 H 13.46352967 19.16645018 22.34334301 H 12.75749056 18.42888987 20.90297305 NAME = C7H5NSSe:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H5NSSe/c8-6-9-10-7-4-2-1-3-5-7/h1-5H # SMILES : N#CS[Se]c1ccccc1 # Smarts: Unknown # Reference code: CIBGAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.59618191 30.69225621 28.69386376 H 24.43312748 29.97778540 27.88721322 C 23.71988385 31.76605991 28.85433372 H 22.87799705 31.90117650 28.17650538 Se 22.70543730 34.13948481 30.15977320 S 23.80270404 35.77957094 29.08788934 C 25.01601617 32.52515896 30.77036659 H 25.17336040 33.24351602 31.57384091 C 25.89252101 31.45460267 30.59301580 H 26.74092653 31.33539156 31.26639744 C 25.68143983 30.53877168 29.55957192 H 26.36677261 29.70173786 29.42762515 C 24.95824622 36.21863441 30.23679716 N 25.79134815 36.52869803 30.99943957 NAME = C17H22BrNO4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H22BrNO4/c1-10(2)13-6-4-11(3)8-16(13)23-17(20)14-7-5-12(18)9-15(14)19(21)22/h5,7,9-11,13,16H,4,6,8H2,1-3H3/t11-,13+,16-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccc(cc1N(=O)=O)Br)C(C)C # Smarts: Unknown # Reference code: MENBNB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.27528856 15.39125344 8.30950099 Br 14.79976286 16.69645349 5.63801278 C 16.49585812 16.80004559 10.02530243 C 17.29380859 16.42573736 8.93989421 C 16.80929168 16.37584618 7.63611851 C 15.48427420 16.73367314 7.40923097 C 14.65767677 17.12690043 8.46235556 C 15.16922264 17.15380576 9.75837815 C 16.94705592 16.70551875 11.45789378 H 17.47356541 16.07456865 6.83023491 H 14.52393494 17.44741556 10.58549043 N 18.73104133 16.11985325 9.13749242 O 19.28551968 16.64111737 10.10551399 C 16.25953875 18.30612959 15.75460683 C 17.22294847 19.48034786 15.97358669 C 18.51210118 19.32690258 15.16174828 C 18.24236495 19.16927820 13.65358416 C 19.51890156 19.06807631 12.77741165 C 20.31779024 20.37753570 12.79950644 C 20.41909357 17.87140883 13.11166010 C 14.95514169 18.47262899 16.53578793 C 17.28854693 17.98869454 13.45876116 C 15.99376811 18.12677689 14.25233718 H 16.76082031 17.39030017 16.11774128 H 16.71509621 20.41856480 15.68794088 H 17.46101335 19.57228026 17.04443474 H 19.06843093 18.44988328 15.53105489 H 19.16378387 20.19564034 15.32871012 H 17.70049580 20.07302205 13.31725853 H 19.16371235 18.92725489 11.74505804 H 19.68037726 21.24252431 12.56533640 H 20.78503138 20.56049046 13.77809776 H 21.12611621 20.34837251 12.05625516 H 19.88134161 16.91567335 13.05990845 H 20.86432441 17.95990696 14.11324954 H 21.24411646 17.80843075 12.38990834 H 14.41349102 19.37384591 16.21090257 H 14.28710467 17.61196044 16.39163146 H 15.14675815 18.57071936 17.61338304 H 17.78307294 17.04148791 13.71447671 H 15.43591130 18.99914647 13.87084733 H 15.36601135 17.23937302 14.07929383 O 17.19029758 15.64870161 12.00286690 O 16.93847005 17.92021783 12.03316680 NAME = C17H21NO5:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H21NO5/c1-17(2,3)16-18(14(20)11-8-6-5-7-9-11)12(15(21)23-16)10-13(19)22-4/h5-9,12,16H,10H2,1-4H3/t12-,16+/m0/s1 # SMILES : COC(=O)C[C@H]1C(=O)O[C@@H](N1C(=O)c1ccccc1)C(C)(C)C # Smarts: Unknown # Reference code: MENNEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.47895035 21.71943908 29.66484315 C 34.57173088 20.19615337 29.85373417 H 35.37981398 19.91254984 30.54110707 H 34.72747607 19.68180401 28.89480404 H 33.63265820 19.81602268 30.27753411 C 34.22247774 22.40525826 31.01936194 H 33.26660160 22.06266499 31.43815481 C 33.32507729 22.04733392 28.70259951 H 32.37552237 21.72113083 29.14886870 H 33.43438731 21.53160680 27.73969089 H 33.25813187 23.12283667 28.49719406 C 35.90326803 22.33830711 26.65140833 C 36.24007414 21.63856233 25.37114950 C 36.25162947 19.66389705 23.96740104 H 36.03592217 18.60466245 23.82843115 C 35.98356411 20.27274650 25.19299925 H 35.55674290 19.69100545 26.01082766 H 35.01465732 22.18032139 31.74372182 H 35.73329289 23.37957388 28.97194871 H 34.16451037 23.49722215 30.90617884 O 35.28470474 23.40026639 26.64605136 O 36.87639980 22.02304860 30.02971543 N 36.25286042 21.69518839 27.82732359 C 36.75144623 22.39147977 24.30752763 C 37.04199131 21.77623898 23.09231216 H 37.45918046 22.36191748 22.27342643 C 36.79331897 20.41202204 22.91998087 H 37.01388154 19.93345449 21.96602805 C 37.42313921 20.84414750 28.05697694 H 37.15342411 19.77387184 28.04318245 C 38.65004405 21.01663120 27.15515446 H 39.46363075 20.44995205 27.63676544 H 38.50299193 20.57974589 26.16294395 C 39.11437541 22.45203376 27.02662666 O 39.92019342 22.59312717 25.94814362 C 37.79447099 21.18077233 29.50819999 O 38.74241647 20.76010915 30.12058262 H 36.92003447 23.45825616 24.45131350 O 38.82409378 23.35463349 27.78426882 C 40.43864270 23.92516213 25.74550104 H 41.06090624 23.86077301 24.84917585 H 41.03452179 24.24318522 26.60947934 H 39.61649241 24.63616021 25.59674201 NAME = C13H18O4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H18O4/c1-5-6-10(14)9-7-12(16-3)13(17-4)8-11(9)15-2/h7-8H,5-6H2,1-4H3 # SMILES : CCCC(=O)c1cc(OC)c(cc1OC)OC # Smarts: Unknown # Reference code: RUVSIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.44244374 32.50023023 27.45862685 C 25.11461170 32.79523632 27.10912000 C 26.98402643 32.14301105 25.14597636 C 22.43724431 33.39682634 26.46628296 H 24.81233321 32.76900309 26.06738909 H 29.47240544 32.67115048 27.69225964 H 31.57375799 30.33302289 27.65525022 H 31.99688739 32.04588069 27.48817502 H 26.63211368 33.12751300 24.79805467 H 26.20126712 31.38889453 24.96508273 H 27.88454731 31.86623345 24.58837828 H 22.98249980 34.13310410 25.85450696 H 22.55091243 32.39469837 26.02300007 H 21.37618510 33.66274049 26.49206271 O 28.39017485 32.32006796 30.57853940 O 22.87192588 33.42027252 27.82182825 O 23.56721085 33.49140071 30.33252631 C 26.84229365 32.53232846 28.81132226 C 24.17060218 33.12348660 28.08139040 C 24.55294565 33.16117525 29.44713326 C 25.86386915 32.86783633 29.77171484 C 28.20540249 32.24837890 29.36381136 C 29.35795003 31.87450442 28.44604589 C 30.67313799 31.62070965 29.17678255 C 31.80716823 31.24737469 28.22088924 C 23.93026193 33.53579261 31.70871083 H 26.21109278 32.88190050 30.80313705 H 29.05786915 30.99294771 27.85545644 H 30.94540636 32.51454502 29.75666895 H 30.52786113 30.82459760 29.92136090 H 32.74521642 31.06862173 28.76377894 H 24.71193010 34.28908402 31.89680122 H 24.28278181 32.55504920 32.06603616 H 23.01842420 33.81392862 32.24632051 NAME = C12H16N2O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H16N2O3/c15-12-4-2-1-3-11(12)13-9-5-7-10(8-6-9)14(16)17/h5-8,11-13,15H,1-4H2/t11-,12-/m0/s1 # SMILES : O[C@H]1CCCC[C@@H]1Nc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: RUVTAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.71703323 37.58117404 22.89714454 N 20.92086907 37.80470264 23.08447844 C 21.32077874 39.17384723 23.38634181 C 22.09393138 41.80622922 23.96510839 C 20.35116769 40.18181235 23.45085943 C 20.73433959 41.47733031 23.73590844 H 19.30890667 39.92557085 23.27528112 H 19.98249140 42.26628619 23.78501746 H 21.65548742 43.69300778 24.54384807 C 22.66583924 39.46735936 23.61267017 H 23.39621479 38.66287927 23.56317189 N 22.42611048 43.10998751 24.23060059 C 23.05285577 40.76770653 23.89855108 C 23.73035784 43.55632214 24.69487750 C 24.75108000 43.73231317 23.55411585 C 26.10462979 44.20711896 24.09067367 C 25.96333535 45.50729011 24.88979671 H 24.10554992 40.97646343 24.07514300 H 24.34290738 44.46645677 22.84054603 H 24.86071963 42.79302150 22.99560421 H 26.80981767 44.34455372 23.25875805 H 26.53879428 43.42412056 24.73544975 H 26.92775877 45.79747455 25.33029962 H 25.67748835 46.32464282 24.20709471 H 23.18065776 45.63648819 24.71738463 O 22.53777686 44.83303431 26.43864902 C 24.90328767 45.37879301 25.99196294 C 23.56272028 44.89411869 25.43941145 H 24.13359430 42.81834841 25.41960106 H 25.25001154 44.66245176 26.75842953 H 24.74710762 46.33889693 26.50319929 H 22.84057052 44.24296002 27.14871850 NAME = C14H25NO2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H25NO2/c1-5-12(6-2)17-14-9-10(3)7-8-13(14)15-11(4)16/h9,12-14H,5-8H2,1-4H3,(H,15,16)/t13-,14+/m1/s1 # SMILES : CCC(O[C@H]1C=C(C)CC[C@H]1NC(=O)C)CC # Smarts: Unknown # Reference code: MERJAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.48557420 17.05972202 23.38823092 C 26.36979464 16.30292524 25.66523457 H 24.65506822 16.36630320 23.59679583 H 26.19436822 16.48183779 22.76711463 H 24.71503559 17.99800674 21.58213629 H 25.40330663 15.88036141 25.98233798 C 26.06017259 19.36496188 22.57436578 C 26.41327953 19.82882276 23.99352035 C 24.98119929 18.27631844 22.61042093 C 26.05804772 20.67651748 20.47239923 C 25.57032447 21.95847353 19.81856141 C 24.87882597 23.69054543 23.85097846 C 26.08159876 23.04328948 24.54119491 C 25.77154233 21.76388493 25.33710252 C 24.68468990 21.92525435 26.39963872 C 24.57326111 20.71824504 27.33022884 O 25.35337598 20.70697266 24.45015480 N 25.68168675 20.51300312 21.77406987 H 26.96587264 18.94839744 22.10738064 H 25.11699107 21.21511820 22.23912744 H 24.07726862 18.68351810 23.08887731 H 25.04086729 22.63040610 20.50609836 H 24.90179091 21.70028122 18.98737328 H 26.43250399 22.48565295 19.39261893 H 24.31217531 22.96107309 23.25441618 H 24.17675094 24.12914180 24.57237784 H 25.20034384 24.49374716 23.17526313 H 23.72225331 22.09462715 25.89308574 H 24.89685510 22.83723968 26.98036558 H 24.37173679 19.80312665 26.75883646 H 25.50534594 20.56137775 27.89301857 H 23.76353299 20.85062379 28.05989685 H 26.91071797 16.63520598 26.55963036 H 26.93530081 15.47530299 25.20862353 C 26.58631407 18.67204881 24.93665770 O 26.74151435 19.85257517 19.86520262 H 27.34867973 20.41449835 23.93935378 H 27.06705846 18.89074290 25.89375385 H 26.84774885 22.79275382 23.79006493 H 26.55515060 23.76816742 25.22274809 H 26.70335667 21.45110142 25.84413293 NAME = C25H22O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C25H22O2/c1-2-27-25(26)22-16-20(13-12-18-8-4-3-5-9-18)24-21(17-22)15-14-19-10-6-7-11-23(19)24/h3-11,14-17H,2,12-13H2,1H3 # SMILES : CCOC(=O)c1cc(CCc2ccccc2)c2c(c1)ccc1c2cccc1 # Smarts: Unknown # Reference code: MERPUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.93604129 48.57316859 48.35192346 C 45.53559379 48.51032343 47.13403470 C 43.73472607 47.77482912 48.49712409 H 43.00714661 48.09250833 47.73674840 H 43.98437307 46.72359166 48.29435531 C 43.21734718 47.97871687 49.90458429 H 42.97403084 49.03294393 50.08918709 H 42.30451036 47.38659698 50.05275041 H 43.95674893 47.65794592 50.64964520 C 47.23018735 50.09488167 48.13917910 H 46.71304189 50.06849898 49.09696021 C 46.75829674 49.35637631 47.06930105 H 47.13348427 48.75388238 45.05313451 C 47.48854626 49.38074156 45.87169261 C 48.63548218 50.14549247 45.69199915 C 49.10821670 50.97114728 46.76946087 C 50.26416417 51.87070477 46.73104603 C 50.98256000 52.21602362 45.55882638 H 50.66651109 51.84575794 44.59533565 C 52.08523780 53.05309567 45.57788307 H 52.59409892 53.28148600 44.64123500 C 52.54110545 53.60853907 46.78263941 H 53.41435531 54.26017512 46.79802506 C 51.84781089 53.33352270 47.94398990 H 52.15980110 53.77624071 48.89107662 C 50.71073807 52.49407075 47.94534143 C 49.99077969 52.30666712 49.16397606 H 50.35563786 52.79950780 50.06598938 C 48.85923911 51.55774249 49.18583218 H 48.28586185 51.43818781 50.10582454 C 48.39338363 50.87802065 48.01544649 C 49.27137628 49.99510809 44.32554308 H 50.36552122 50.04578582 44.37116195 H 49.04249239 48.98351673 43.96204807 C 48.72238266 51.00538523 43.28392499 H 48.79987594 52.02979764 43.67527136 H 47.64712124 50.80961644 43.15703393 C 49.43252288 50.90734584 41.95730954 C 50.42872007 51.82747144 41.60400905 H 50.65945421 52.65330635 42.28003968 C 51.11882977 51.71201085 40.39621487 H 51.88657174 52.44203473 40.13875575 C 50.82222200 50.66934820 39.51775351 H 51.35765772 50.57838132 38.57287727 C 49.82858211 49.74765492 39.85455272 H 49.58384280 48.93443987 39.17090287 C 49.14221705 49.86730917 41.06256412 H 48.36298052 49.14526675 41.31428621 NAME = C15H22O4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H22O4/c1-10(2)13(16)15(18,14(17)19-11(3)4)12-8-6-5-7-9-12/h5-11,13,16,18H,1-4H3/t13-,15+/m0/s1 # SMILES : O[C@H]([C@](c1ccccc1)(C(=O)OC(C)C)O)C(C)C # Smarts: Unknown # Reference code: MERRIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.23992475 25.07874641 27.14784984 H 34.36675282 26.04368044 27.21277071 C 33.73601633 23.05681208 30.97387270 H 33.34443358 22.72661783 31.94538575 H 33.31769113 24.04617560 30.75442744 H 33.39260971 22.35222237 30.20470490 H 35.61194865 21.39004623 32.27347700 H 35.61662761 21.02279477 30.53341910 C 36.46233182 25.19631014 28.09780103 C 37.92685571 24.75556786 27.98984330 C 38.29209007 23.40104708 28.04222517 H 37.53271957 22.63508468 28.19078120 C 39.62683288 23.02219658 27.90926404 H 39.89204483 21.96552227 27.94982382 C 40.61930527 23.98684720 27.72435556 H 41.66243414 23.68869421 27.62032086 C 40.26296724 25.33393558 27.67438896 H 41.02803884 26.09716132 27.53055720 C 38.92686226 25.71582822 27.80685706 H 38.64449358 26.76544392 27.76179967 C 35.55134425 24.53752564 27.00929957 H 35.45690295 23.47392738 27.27127584 C 36.09041294 24.60555892 25.56055367 H 37.10405684 24.17416482 25.59139473 C 36.19550412 26.02183615 24.98259357 H 35.21468513 26.51889971 24.96328043 H 36.88251609 26.65594499 25.55369506 H 36.55586605 25.97562535 23.94581635 C 35.22517817 23.71071979 24.66340027 H 35.61248554 23.69882003 23.63552538 H 35.20660665 22.67330919 25.02731628 O 36.32881047 26.60933689 27.98721791 H 36.11848803 26.90429653 28.90158154 C 35.91351324 24.84588660 29.50385592 C 35.25497307 23.10533563 31.01984471 H 35.58828174 23.85851458 31.74643088 C 35.91464289 21.76452399 31.28691792 H 37.00783812 21.85598411 31.27437962 O 35.68185747 25.72205634 30.32222642 O 35.75091765 23.53869047 29.70178831 NAME = C24H18N2O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C24H18N2O/c1-25-24(20-15-9-4-10-16-20)21(18-11-5-2-6-12-18)17-22(26-23(24)27)19-13-7-3-8-14-19/h2-17,21H,(H,26,27)/t21-,24+/m0/s1 # SMILES : [C]#[N][C@@]1(c2ccccc2)C(=O)NC(=C[C@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MERROR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.12769182 22.28523090 35.41571100 H 15.11442245 21.96480817 35.65729526 H 16.40660591 25.86046189 31.72264049 C 18.35582884 26.78201792 31.85746039 H 18.46466635 26.90369899 30.77982384 O 18.25952943 23.70357248 38.73445749 N 18.48844517 25.96163768 38.85210408 H 18.44978284 25.87632641 39.86430222 N 20.02605677 24.99984319 36.43859243 C 18.41512918 24.77194693 38.17110707 C 18.61263503 24.90976036 36.61715087 C 17.92628613 26.25274403 36.12763084 H 16.85274726 26.07533854 36.32789855 C 18.38514247 27.40557775 36.97094494 H 18.54630947 28.37507899 36.50748741 C 18.62359418 27.24228386 38.28678174 C 21.19261560 25.12958821 36.33164223 C 18.02856193 23.71912390 35.87127109 C 18.72657457 23.10249809 34.83146941 H 19.73897928 23.42385157 34.59357724 C 18.12869556 22.08532214 34.08658968 H 18.68593601 21.61591795 33.27627197 C 16.82782569 21.67492498 34.37326402 C 16.72384690 23.30005141 36.16070904 H 16.16874147 23.75516318 36.98076503 C 18.07763742 26.46809224 34.63716030 C 17.06766925 26.04336134 33.76384523 H 16.17075035 25.57410379 34.16994462 C 17.20319653 26.19825583 32.38540926 C 19.36631303 27.21279099 32.71795732 H 20.26974789 27.67076001 32.31541747 C 19.22765049 27.05998811 34.09757534 H 20.02623385 27.39654149 34.75838859 C 19.04938527 28.31168761 39.20865307 C 19.98906033 28.05435567 40.22164913 H 20.42809570 27.06036181 40.31567947 C 18.52987414 29.61066174 39.08507032 H 17.77564357 29.81384041 38.32512262 C 18.95051641 30.62636227 39.94001804 H 18.53356051 31.62769772 39.83370158 C 19.88785841 30.36124693 40.94106637 H 20.21119698 31.15554051 41.61328960 C 20.40437927 29.07203718 41.07877409 H 21.14299038 28.85796925 41.85095059 NAME = C20H23FN2O2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H23FN2O2/c1-3-20-11-17(23(12-20)9-7-18(20)21)19(24)14-6-8-22-16-5-4-13(25-2)10-15(14)16/h4-6,8,10,17-18H,3,7,9,11-12H2,1-2H3/t17-,18+,20+/m1/s1 # SMILES : CC[C@@]12CN([C@H](C1)C(=O)c1ccnc3c1cc(OC)cc3)CC[C@@H]2F # Smarts: Unknown # Reference code: MESCET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.38950076 16.08898561 18.80289877 C 10.31277562 17.33760276 21.08370158 C 10.01960469 15.91478933 19.13679259 C 9.50003010 16.52400647 20.24849026 H 9.40635391 15.29000915 18.48835300 H 8.45290839 16.40904593 20.52507939 N 9.72724776 17.91427208 22.16824652 C 10.47981204 18.68835967 22.93078616 H 9.99415698 19.13519143 23.80247539 C 12.21610010 16.86942455 19.59165313 C 13.15145098 15.55909639 17.28478893 H 13.26876445 16.98857013 19.35726933 H 13.25598717 14.95915636 16.37581437 H 13.40955899 16.60703694 17.06529359 H 13.82878580 15.17272052 18.06185234 F 16.14849758 23.14391190 18.97058394 O 14.68904782 17.68943054 21.04943812 N 13.84730581 20.64523962 20.15568042 C 11.69814188 17.50906634 20.74415193 C 11.83818514 18.95852950 22.67155535 C 15.93548437 20.24606892 21.36811326 C 12.46869734 18.36842939 21.58771435 C 16.04592323 22.50351477 20.23644047 C 17.53563006 20.61046344 19.36458774 C 14.97299975 20.51431991 19.21597255 C 13.52474186 22.07335207 20.32308436 C 16.20228566 20.98200288 20.02763176 C 14.70957651 22.89346764 20.87079995 C 13.93179931 18.59972714 21.35555734 C 14.39962479 20.06229169 21.41085295 C 18.79559412 20.94876410 20.16555678 H 16.42202958 19.26074327 21.35152894 H 16.30939726 20.79157424 22.24435381 H 16.87873466 22.90435008 20.83508259 H 17.58719240 21.10007207 18.38059028 H 17.51093799 19.52613942 19.16929290 H 14.78675075 21.10574162 18.31170057 H 15.09405296 19.46096045 18.92063564 H 13.21622851 22.45004897 19.33799169 H 12.65324062 22.16336876 20.98682403 H 14.54686135 23.96960968 20.71705922 H 14.79604449 22.75243131 21.95912630 H 13.93404094 20.55690294 22.27246980 H 19.69321934 20.60628275 19.63413634 H 18.90857444 22.03044763 20.32110068 H 18.79522066 20.46619569 21.15284959 H 12.38490184 19.61092890 23.35198372 NAME = C19H17N3OS:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H17N3OS/c1-22(18-7-5-4-6-15(18)12-20)19(24-3)17(13-21)14-8-10-16(23-2)11-9-14/h4-11H,1-3H3/b19-17+ # SMILES : CS[C](N(c1ccccc1C#N)C)[C](c1ccc(cc1)OC)C#N # Smarts: Unknown # Reference code: MESNAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.61645865 30.23399856 31.56980068 H 27.49821061 30.19924192 30.93206833 C 25.47583269 30.91896382 31.17069292 C 24.35486067 30.91150102 32.00205357 S 27.15309675 27.64442926 36.71353745 N 25.55053720 28.91604047 34.90504513 C 26.65940080 29.03520601 35.76152275 C 27.32573535 30.22985756 35.93005640 C 27.04113922 26.26020983 35.54288391 H 26.03807979 26.16738093 35.11176987 H 27.25698911 25.36589302 36.13871714 C 24.28717633 28.44271094 35.46447210 H 24.51401899 27.76414758 36.29349809 H 23.71165349 27.90729187 34.69971873 H 23.67507302 29.26871669 35.86540131 C 25.53044659 29.57748059 33.66581810 C 24.38038317 30.25141494 33.22655410 H 23.50732097 30.29554823 33.87286167 H 25.45889655 31.44564555 30.21830231 H 23.45068982 31.44205966 31.70438820 O 25.18936843 35.17276147 34.18456131 C 26.75751126 31.53661634 35.51622460 C 25.49833843 31.94837179 35.96671748 H 24.95060453 31.32079708 36.67016775 C 24.93484782 33.15501488 35.55105361 H 23.95729669 33.44458756 35.93019657 C 25.64281888 33.97887376 34.66673734 C 26.91798993 33.59021560 34.22814990 C 23.90750092 35.62039766 34.61347631 H 23.11290120 34.91688100 34.31680238 H 23.74504044 36.58025644 34.11374010 H 23.87466683 35.76875200 35.70450306 N 29.69368684 30.37728502 36.96226502 N 28.78095311 28.16103362 33.29178944 C 28.62563131 30.25713783 36.50511218 H 27.79038880 26.37281741 34.75294369 C 27.82394665 28.80027178 33.10385793 H 27.46051976 34.24820731 33.55068519 C 27.46660206 32.39095663 34.65374280 H 28.45622963 32.09629202 34.30455161 NAME = C18H23NO3(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)18-15(22-18)17(19-16(18)20)8-6-13(21-3)7-9-17/h4-5,10,13,15H,6-9H2,1-3H3,(H,19,20)/t13-,15-,17+,18-/m0/s1 # SMILES : CO[C@@H]1CC[C@@]2(CC1)NC(=O)[C@@]1([C@H]2O1)c1cc(C)ccc1C # Smarts: Unknown # Reference code: MEWHAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.01773630 36.97099936 33.78244943 C 35.15967408 37.89456906 32.99939921 C 35.72818622 38.94062965 32.24601228 C 32.91149664 38.52447254 32.28133817 C 33.77502148 37.69933653 33.00696142 C 31.42087886 38.31143656 32.31405286 H 33.37220813 36.87855195 33.60060764 H 30.98612622 38.36045904 31.30633762 H 31.16532377 37.33632209 32.74632962 H 30.92222243 39.08362034 32.91923555 C 34.85776329 39.76312493 31.52229663 C 33.47936273 39.56290868 31.53375116 H 35.27559135 40.58202639 30.93415800 H 32.83554411 40.22479155 30.95164834 O 37.12145257 35.69168084 31.97850472 N 38.03844708 35.86326526 34.09836434 C 37.09830430 36.10114315 33.12756333 C 36.44056500 37.12904982 35.18899786 H 38.74626322 35.15413781 33.94150261 H 38.91435097 38.27059887 34.88067773 H 40.63846497 36.46635523 35.09293637 H 37.74409122 38.37107523 31.69565960 O 41.43925974 35.26311047 37.33524460 C 37.80553384 36.48213852 35.41009086 C 38.86267836 37.56152478 35.71884470 C 40.24538290 36.96143996 35.99567866 C 40.19305488 35.92945051 37.13095052 C 39.15682554 34.84760452 36.83754317 C 37.77486029 35.44050156 36.54551180 C 42.43659083 36.06509677 37.94648178 H 36.14112890 37.98556408 35.79692583 H 38.52441407 38.13199949 36.60027264 H 40.94926096 37.76965620 36.23887604 H 39.91059337 36.45142678 38.07084946 H 39.51652538 34.24837359 35.98448380 H 39.10286469 34.15668437 37.68988163 H 37.05523240 34.65319787 36.28709107 H 37.38950132 35.93900451 37.44995297 H 42.07025499 36.51563439 38.88731416 H 43.27876702 35.40197052 38.17487898 H 42.79736950 36.87354604 37.28733777 C 37.21295030 39.18454494 32.21084044 H 37.44124331 40.11945072 31.68526267 H 37.63666188 39.25970297 33.22337601 NAME = C18H12IN3O8S2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H12IN3O8S2/c19-13-7-9-14(10-8-13)22(31(27,28)17-5-1-3-15(11-17)20(23)24)32(29,30)18-6-2-4-16(12-18)21(25)26/h1-12H # SMILES : Ic1ccc(cc1)N(S(=O)(=O)c1cccc(c1)N(=O)=O)S(=O)(=O)c1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: MEZGUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 177, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.65192056 52.59617736 39.36016438 C 14.36872031 51.38999929 39.99889563 N 15.63814147 54.87298333 39.38251205 O 15.29584059 54.97986301 38.20429459 O 16.19722063 55.74404689 40.04497323 H 14.33933386 52.79303925 38.33733260 H 13.81360966 50.61486124 39.47280989 C 17.55945567 47.53344118 42.18875744 C 17.55782204 48.92611923 42.19276636 S 16.05215358 51.88299101 43.64186422 O 16.34486224 53.14093176 44.28137944 O 15.17275049 50.90532637 44.23734637 C 15.49292466 52.18289721 41.97626625 C 15.78369460 53.40139501 41.36676537 C 14.78498175 51.17550855 41.31277878 H 17.57731623 46.99110147 41.24556082 H 17.58241531 49.48029431 41.25581066 H 16.33279953 54.18487932 41.88211843 H 14.55720902 50.24524631 41.82992340 I 17.54482650 44.74062351 43.40483342 C 17.54392323 46.84544288 43.40485005 C 17.52801233 47.53341010 44.62095486 C 17.52928433 48.92609003 44.61697763 C 17.54354536 49.62196915 43.40488022 N 17.54362934 51.05626081 43.40489425 S 19.03524841 51.88276068 43.16787732 O 18.74274097 53.14068843 42.52824553 O 19.91451574 50.90491428 42.57249294 C 19.59449353 52.18272035 44.83345862 C 19.30380209 53.40127665 45.44288211 C 19.73907946 53.57978371 46.75090217 C 20.43550541 52.59610596 47.44953916 C 20.71863839 51.38987246 46.81088173 C 20.30236378 51.17532295 45.49701191 N 19.44937364 54.87295059 47.42706850 O 19.79160329 54.97985029 48.60530457 O 18.89038750 55.74402377 46.76454091 H 17.51025554 46.99104421 45.56413899 H 17.50456709 49.48024264 45.55394285 H 18.75474553 54.18476059 44.92747776 H 20.74809466 52.79300778 48.47236254 H 21.27370164 50.61473763 47.33702268 H 20.53006863 50.24501011 44.97992764 NAME = C15H15N5O2S2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H15N5O2S2/c1-23-13-9-5-3-7-11(13)16-18-15(20(21)22)19-17-12-8-4-6-10-14(12)24-2/h3-10,16H,1-2H3/b18-15+,19-17+ # SMILES : CSc1ccccc1[N][N]/C(=N\Nc1ccccc1SC)/N(=O)=O # Smarts: Unknown # Reference code: SAGYIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 29.91182501 31.93385612 30.36384152 N 28.53153915 36.01201584 30.83025956 N 28.93818239 34.80040680 30.53435049 H 29.70780744 34.38927605 31.10457619 C 28.94715382 31.68057716 31.89120176 H 28.06475404 31.06445544 31.68865064 H 29.61592551 31.14870970 32.57830355 H 28.65456654 32.63041534 32.35359677 C 28.34662145 34.08325548 29.49655362 C 28.71984941 32.73136776 29.30958673 C 28.16336264 32.02078374 28.24146189 H 28.45830725 30.98167932 28.10016655 C 27.24502138 32.62269011 27.38203036 H 26.82153822 32.05411170 26.55508857 C 26.86372712 33.95123545 27.59561576 C 27.40564139 34.68199327 28.64565344 H 27.12903399 35.71976509 28.82254131 O 28.94671891 38.60798191 33.06531753 O 27.74813912 38.44573110 31.24151997 N 29.93993141 36.21238064 32.82469829 N 28.53941052 38.00341344 32.07276944 C 29.06372443 36.62124823 31.86292252 N 30.48437115 35.05697060 32.61871594 C 31.28868772 34.59857624 33.64668136 C 31.44575820 35.22538826 34.92808394 C 32.28274485 34.57400708 35.85533119 H 32.43355716 35.00512830 36.84112101 C 32.93740745 33.38685132 35.54827368 H 33.57799899 32.92766729 36.30137947 C 32.78680069 32.78630511 34.29138632 H 33.30876253 31.86148063 34.05066646 C 31.96652622 33.39423098 33.35952499 H 31.82038685 32.97487099 32.36398851 S 30.61620776 36.72483203 35.29364898 C 31.03631633 36.97269033 37.04922758 H 32.10870042 37.14688866 37.20234720 H 30.49231461 37.88524617 37.32034823 H 30.68642599 36.14963449 37.68461946 NAME = C16H16N2O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H16N2O4/c1-10-6-11(2)8-13(7-10)17-9-12-4-5-14(19)16(22-3)15(12)18(20)21/h4-9,19H,1-3H3/b17-9+ # SMILES : COc1c(O)ccc(c1N(=O)=O)/C=N/c1cc(C)cc(c1)C # Smarts: Unknown # Reference code: SAHCOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.16645582 38.85362346 34.48111419 C 26.64815483 38.05713194 34.71429547 H 27.36257442 38.01829283 35.55280996 C 25.26677466 36.54792165 35.82001784 C 23.93625527 36.46853108 36.26433326 H 23.18800808 37.08554664 35.76614310 C 23.58595557 35.64146179 37.33064003 C 24.58358234 34.85362123 37.92521421 H 24.31556145 34.18704740 38.74805864 C 25.90896536 34.88292454 37.47796470 C 26.24391819 35.74087716 36.42536868 H 27.26596686 35.75486722 36.04335707 C 22.16996760 35.59907096 37.84344264 H 21.47064264 36.04955038 37.12858368 H 21.84352717 34.56836666 38.03764816 H 22.07744393 36.15147960 38.79067335 C 26.95089623 33.98284716 38.09056756 H 27.92640657 34.48217389 38.15649217 H 26.66203664 33.66417714 39.09992534 H 27.09069906 33.07417599 37.48535301 N 29.16442753 39.54716444 34.64884019 O 29.73479929 41.15277375 32.52489231 O 28.07212157 41.31546045 30.31112293 H 27.36827794 41.30456765 29.64237999 C 28.58864781 40.41641407 32.44000198 C 27.70577391 40.50564440 31.34457074 C 26.50410236 39.78552346 31.36256906 H 25.82837087 39.85883394 30.50748518 C 26.16140789 38.99826674 32.45029581 H 25.22889303 38.43669700 32.46539515 C 27.00151444 38.89833949 33.57200260 C 28.20569119 39.61829715 33.51852659 H 30.51782283 40.82369433 30.59755129 O 28.88226258 40.17384998 35.66623006 C 30.80739187 40.73805927 31.65355491 H 31.63718146 41.41900382 31.86533725 H 31.10560326 39.70613404 31.88708477 NAME = C22H20O5:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H20O5/c1-22(2)10-9-15-17(27-22)11-18-19(21(15)25-4)20(23)16(12-26-18)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3 # SMILES : COc1c2C=CC(Oc2cc2c1c(=O)c(co2)c1ccc(cc1)OC)(C)C # Smarts: Unknown # Reference code: MIDXUS01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.52606205 27.78166408 40.98664679 C 25.36415408 33.43740102 40.73487675 C 25.21146949 34.04025148 39.53019429 C 25.18298964 36.21607735 40.41350435 C 25.18078534 37.57025900 40.09485604 C 25.38386052 31.96363420 40.81428665 C 26.35256330 31.26960256 41.56642627 C 26.37174569 29.88342870 41.59787141 C 25.41897330 29.14074653 40.88471785 C 24.44005725 29.81053902 40.14135400 C 24.43144342 31.20646560 40.11896920 C 24.58260025 26.98681738 40.27704418 H 25.15219898 33.50570619 38.58362721 H 25.14958798 37.89404628 39.05747217 H 23.67451743 29.26500489 39.59392569 H 23.64277096 31.71645954 39.56407802 H 24.85124927 25.94681742 40.48714885 H 24.63834748 27.16425897 39.19091791 H 23.55329792 27.17283799 40.62368959 O 25.15487066 36.39884399 44.10064542 O 25.92267998 33.80562014 43.01383676 C 25.20670468 36.69134918 42.77640763 C 24.22654678 35.40896775 44.57821383 C 25.25867983 35.71534600 41.73469004 C 25.54059880 34.28136030 41.93809371 H 23.82775155 35.80377516 45.52080730 H 23.40376530 35.26948692 43.86339319 H 24.73818283 34.45452571 44.73692157 H 27.09397711 31.83058561 42.12937247 H 27.12493488 29.34772561 42.17459098 O 25.21371124 39.80224652 40.80563378 C 25.03245342 42.09650127 41.36211759 C 25.24556337 38.48862231 41.13315278 H 25.29823219 42.33527951 40.32461907 H 23.94097785 42.02023780 41.43751363 H 27.51553677 41.14275269 40.65541410 C 27.22092053 40.86159718 41.67548923 C 25.69141734 40.78815246 41.79098992 C 25.27555722 40.38208524 43.18178683 C 25.09519806 39.09053462 43.50170787 C 25.22191783 38.06559983 42.48382875 H 25.37110386 42.91896443 42.00538929 H 27.67329373 39.89312637 41.92400142 H 25.16220902 41.17468803 43.92193473 H 24.83856633 38.78275517 44.51336522 H 27.61721156 41.60941692 42.37521379 NAME = C19H18O4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H18O4/c20-16(23-12-13-7-3-1-4-8-13)11-15-17(18(15)19(21)22)14-9-5-2-6-10-14/h1-10,15,17-18H,11-12H2,(H,21,22)/t15-,17+,18+/m1/s1 # SMILES : O=C(C[C@H]1[C@@H]([C@H]1c1ccccc1)C(=O)O)OCc1ccccc1 # Smarts: Unknown # Reference code: MIGXOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.13716389 28.43929756 26.34517135 O 27.72098782 22.50069161 24.72193100 C 28.06514369 24.53073187 25.96805424 C 26.69446069 25.14712547 25.73481351 H 26.09115236 24.64707174 24.97734431 C 26.94152678 24.33023641 26.97588143 H 26.49368722 23.33628996 26.92715872 C 28.46331392 23.36636627 25.14347497 C 26.55650337 26.64538789 25.79986757 H 26.80433197 27.10687447 24.83141477 H 27.25179809 27.08807135 26.52763245 C 25.15738267 27.08818011 26.18725939 C 23.89469893 29.03050423 26.80680884 H 23.11166294 28.26070946 26.75476060 C 24.04600977 29.57079728 28.20417298 C 24.67368462 28.81657017 29.20386280 H 25.09028444 27.83723160 28.97140777 C 26.96161488 24.93396364 28.34074406 C 25.76355656 24.94442829 29.07415466 H 24.86093324 24.53408809 28.62106065 C 25.71523535 25.48942646 30.35568834 H 24.77426025 25.49078233 30.90593464 C 26.86327092 26.04314735 30.92774822 H 23.65635196 29.83515580 26.10014688 C 24.77555678 29.31219615 30.50204993 H 25.27250136 28.71369578 31.26559716 C 24.24600483 30.56463441 30.82214381 H 24.32638720 30.95097981 31.83813042 C 23.61966629 31.32187440 29.83171652 H 23.21090283 32.30399323 30.06959962 C 23.52709029 30.82884018 28.52895994 H 23.04751702 31.43028592 27.75452165 O 29.80720010 23.36789771 24.89589068 H 29.97579967 22.57198105 24.35492974 H 28.87340512 25.21008433 26.23023477 H 26.82731050 26.46900197 31.93045968 C 28.05738612 26.04243545 30.20785904 H 28.96054772 26.46719199 30.64601667 C 28.10651016 25.48761671 28.92701147 H 29.05388492 25.47451519 28.38802786 NAME = C16H22O6:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C16H22O6/c1-3-7-9(17-5-1)11-15(21-11)13(19-7)14-16-12(22-16)10-8(20-14)4-2-6-18-10/h7-16H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14-,15-,16+/m0/s1 # SMILES : C1CO[C@H]2[C@H](C1)O[C@@H]([C@@H]1[C@H]2O1)[C@@H]1O[C@H]2CCCO[C@@H]2[C@@H]2[C@H]1O2 # Smarts: Unknown # Reference code: MIHJOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 53.73728973 44.02025711 51.33871402 C 54.61812659 45.13820865 51.12331208 H 55.61594505 44.86629869 50.76468456 O 54.08913105 44.77457318 55.35065290 O 51.38156895 44.22727117 57.77011622 C 54.20299173 44.76055599 52.48556775 H 54.89572057 44.20903886 53.12604779 C 53.15803772 45.58130298 53.22993667 H 52.24080786 44.96277460 53.30456798 C 53.65840527 45.94717384 54.64739333 C 52.47779567 44.89339784 57.14852214 H 53.29260656 45.05414682 57.88336312 C 53.02815773 44.05714605 55.98887664 H 52.19653234 43.88243487 55.27895564 C 53.53684423 42.72079920 56.49913513 H 54.40964840 42.89970798 57.14763418 H 53.87531218 42.09154076 55.66405174 C 52.40743715 42.03937778 57.28832436 H 51.61002433 41.72164576 56.59876888 H 52.77878326 41.13248679 57.78821392 C 51.81153711 42.98261487 58.33487582 H 50.92005325 42.54687434 58.80309924 H 52.55502669 43.18476733 59.13143648 O 53.89861615 46.24556150 49.11813783 C 53.43334019 47.46510980 48.53032581 H 53.39176622 47.27606930 47.45032272 H 54.17890096 48.26583959 48.71085108 C 52.06941376 47.88625430 49.07680175 H 51.78186776 48.85226343 48.63578192 H 51.31545961 47.14972184 48.75894543 C 52.09435765 47.98069546 50.60971286 H 51.08985529 48.16815836 51.01394148 H 52.73604342 48.81700254 50.93262427 C 52.65766733 46.68877933 51.17757077 H 51.97280808 45.84863620 50.95869433 C 54.01574457 46.38162560 50.53206217 H 54.70091193 47.22536823 50.76811814 O 52.83202214 46.82002410 52.59153140 O 53.00098230 47.29128855 56.67663471 H 54.56585629 46.56164208 54.53515462 C 52.61694795 46.76349246 55.39326591 H 52.05004383 47.45522244 54.76605066 C 52.01984787 46.24196906 56.63656306 NAME = C17H21NO8S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H21NO8S/c1-9-4-6-10(7-5-9)27(21,22)8-11-12-13(23-15(11)18(19)20)14-16(24-12)26-17(2,3)25-14/h4-7,11-16H,8H2,1-3H3/t11-,12+,13-,14+,15-,16+/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)C[C@H]1[C@H]2O[C@H]3[C@@H]([C@H]2O[C@@H]1N(=O)=O)OC(O3)(C)C # Smarts: Unknown # Reference code: MIHWIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.46291765 25.00993853 12.91621366 H 22.12771574 26.66194105 12.80869319 C 23.34930311 26.58144737 20.31608458 H 22.31084549 26.46688296 19.97691179 H 23.38056734 27.30609824 21.13953151 C 26.53202659 24.79753652 21.04558849 H 26.39580531 24.18250983 20.15695605 C 25.41301123 25.29018446 21.71770015 C 25.55554994 26.05823066 22.87672570 H 24.67433732 26.41688707 23.40748323 C 27.80384486 25.08717043 21.53725906 H 28.67980975 24.69819759 21.01663357 O 23.90869221 24.00376749 19.98262442 C 27.97581695 25.87144178 22.68566946 O 22.85345852 24.76421297 22.15451752 S 23.78037745 24.98051933 21.05629556 O 21.73041803 26.06748271 15.34545524 O 22.52504544 26.45772352 17.55483368 C 24.27495221 26.98360469 19.17510840 H 25.30349808 26.66247139 19.40614001 O 24.42549209 28.71282327 17.53628751 C 22.79926842 25.54799327 14.52856487 C 23.93939030 26.41954905 17.79130732 H 24.33122382 25.40116611 17.66278629 C 24.53881418 27.44790111 16.83508803 H 25.57981893 27.26212154 16.53899245 C 23.57543171 27.46140334 15.65619538 H 23.52911181 28.44662556 15.16788462 C 22.23445718 27.00050867 16.25712892 C 24.32018121 28.50737498 18.89862852 H 23.49205519 29.08522137 19.32833709 O 23.92407730 26.43579550 14.73752121 C 23.18191447 24.13878670 14.96664154 H 22.34861159 23.44900861 14.78515188 H 23.41948381 24.11437000 16.03579022 H 24.05472840 23.79306747 14.39901222 C 22.35846304 25.62351144 13.07364306 H 23.15677214 25.25668589 12.41708840 C 26.83184523 26.34333904 23.34939122 H 26.94498859 26.94458311 24.25233308 C 29.34978585 26.22173063 23.18604043 H 29.39956012 26.18742239 24.28209697 H 29.62191659 27.24344916 22.88096527 H 30.11155366 25.54279599 22.78459289 O 25.39019843 29.35990819 20.82545335 N 25.57478335 29.07137431 19.64371096 O 26.63064387 29.13511613 19.03234838 NAME = C18H18O4S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H18O4S/c1-21-16-11-6-5-10-15(16)18(17-12-7-13-22-17)23(19,20)14-8-3-2-4-9-14/h2-6,8-11H,7,12-13H2,1H3/b18-17+ # SMILES : COc1ccccc1/C(=C\1/CCCO1)/S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: MIPROT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.19154656 33.38883262 37.03286367 O 23.72679448 35.86239234 39.22095506 O 24.76973989 32.93536066 38.10627238 C 21.80866365 31.55611520 37.98690068 C 22.06233834 31.10475840 36.69046577 H 21.71277625 31.68786857 35.84036517 C 22.76304276 29.91117320 36.51309109 H 22.96876154 29.55138465 35.50514452 C 23.19517787 29.17995367 37.62134590 H 23.73857451 28.24582950 37.47796937 C 22.92554918 29.63716182 38.91456333 C 22.23431168 30.83253515 39.10242306 C 22.35988324 34.25790883 38.23069401 C 23.17802502 34.26731501 36.99281180 C 24.40289079 33.56046222 36.95067531 C 25.15079691 33.51994847 35.76856250 H 26.09094616 32.97418673 35.72701320 C 24.68866167 34.18387438 34.63044006 H 25.28118073 34.14549561 33.71603776 C 23.48575122 34.88596976 34.65774044 H 23.12476138 35.39997798 33.76803953 C 22.74033314 34.91933976 35.83693371 H 21.78533508 35.44152289 35.87157660 H 25.69469893 31.24529549 37.29610554 O 20.34288077 33.11330659 39.53151918 H 23.25235558 29.05851197 39.77853630 H 22.01386778 31.20617440 40.10124974 C 22.65715578 35.02391421 39.30912595 C 22.00334899 35.15972754 40.66106443 H 21.10121163 35.78346552 40.56835306 H 21.67307207 34.19737259 41.05910093 C 23.09019032 35.85800993 41.49267819 H 23.75587613 35.11647211 41.95516246 H 22.68114048 36.49332106 42.28650633 C 23.83908810 36.65381981 40.43195074 H 24.90886232 36.78907537 40.62681669 H 23.38104288 37.63815727 40.24305064 C 25.86106854 32.02466560 38.05570734 H 26.81512358 32.53898231 37.85692017 H 25.90217813 31.55796769 39.04507801 NAME = C7H6N2S2:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H6N2S2/c8-9-5-3-1-2-4-6(5)11-7(9)10/h1-4H,8H2 # SMILES : Nn1c(=S)sc2c1cccc2 # Smarts: Unknown # Reference code: MIVXUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 34.28988415 24.30817101 25.46832069 N 32.28518914 24.94957166 26.91756510 N 31.36422292 25.01117273 27.97350697 C 33.28787211 24.00600551 26.88297545 C 33.32200341 25.68159492 24.98132217 C 32.28192426 25.89892358 25.90448400 C 33.47490362 26.51974882 23.87829254 H 34.27889266 26.35568136 23.16222644 H 30.54647938 24.45098751 27.70386022 H 31.81769818 24.47913074 28.73305396 C 31.38684302 26.95787395 25.74846604 H 30.60139235 27.11969576 26.48386480 C 31.54913504 27.79283704 24.64355634 H 30.86458483 28.62836490 24.50293485 C 32.57683653 27.57626180 23.71629869 H 32.68189520 28.24051707 22.85956992 NAME = C14H10Cl2N2O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H10Cl2N2O/c15-12-7-3-1-5-10(12)9-17-18-14(19)11-6-2-4-8-13(11)16/h1-9H,(H,18,19)/b17-9+ # SMILES : Clc1ccccc1/C=N/NC(=O)c1ccccc1Cl # Smarts: Unknown # Reference code: PUGXIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.97088139 39.57098827 49.79939420 Cl 44.94358223 43.50298429 44.21357218 C 43.51748420 42.49456836 44.14126824 C 42.78719735 42.49453520 42.95309639 H 43.12189318 43.11165551 42.12146696 C 41.64337228 41.70741193 42.84716008 H 41.07476558 41.70899792 41.91771705 C 41.23298548 40.92199184 43.93001309 H 40.33861704 40.30501589 43.85108793 C 41.96504769 40.92727641 45.10785020 N 43.50720369 40.97953814 47.48972327 N 44.27001759 41.03382543 48.59846010 C 43.12790334 41.71339814 45.24779589 H 41.66152886 40.32217232 45.96127719 C 43.88497188 41.70769826 46.49172095 H 44.78199774 42.34219868 46.54586452 C 43.96552066 40.27346401 49.71517937 C 44.91234488 40.43580140 50.88220986 C 46.30826199 40.60061828 50.85758831 C 47.05018035 40.69814941 52.03668700 H 48.13106059 40.80984354 51.97558601 C 46.40645199 40.64098540 53.26948862 H 46.99247863 40.72164384 54.18454372 C 45.02212405 40.46894912 53.32362314 H 44.51013902 40.41503151 54.28344485 C 44.29719590 40.35815422 52.14407393 H 43.22011132 40.19691803 52.15799243 H 45.14165858 41.57133207 48.58789299 NAME = C10H8ClN3O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H8ClN3O2/c1-6-5-8(10(15)16)14(13-6)9-7(11)3-2-4-12-9/h2-5H,1H3,(H,15,16) # SMILES : Cc1nn(c(c1)C(=O)O)c1ncccc1Cl # Smarts: Unknown # Reference code: PUGYAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 16.25404074 17.69864088 22.09247992 C 15.33483187 20.70666058 21.19000089 C 14.98375837 21.98983120 21.60368139 C 16.41209583 20.07355347 21.82609563 H 15.69313248 15.32878503 22.82970599 H 16.00160878 14.63943635 21.21792998 H 14.15537051 22.50683511 21.12279461 C 15.71611105 22.58024759 22.62961386 H 15.47367361 23.58315450 22.97882435 O 18.23009755 20.52410883 19.63798167 O 19.27582054 18.69383628 18.79783949 H 19.68026400 19.40925117 18.27073021 N 17.10767610 20.63140246 22.80873433 N 16.79426633 18.74742288 21.44573018 C 16.76693899 21.86375023 23.20174883 C 16.81258463 16.60516834 21.54228057 C 17.72480906 16.96713291 20.53209425 H 18.32943444 16.32008168 19.90808164 C 17.69480140 18.35584212 20.48704888 C 16.43348227 15.24490077 22.02662323 H 17.30644624 14.70232997 22.41464725 C 18.39466029 19.31694948 19.63347772 H 17.36400629 22.29092450 24.00933730 NAME = C6H10N4O4:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C6H10N4O4/c11-5(12)4-2-1-3-7-6(8-4)9-10(13)14/h4H,1-3H2,(H,11,12)(H2,7,8,9)/t4-/m0/s1 # SMILES : OC(=O)[C@@H]1CCCN/C(=N/N(=O)=O)/N1 # Smarts: Unknown # Reference code: MIYDII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.49534014 31.21627707 31.34709641 H 29.65233895 30.20760115 32.56811200 H 28.74402252 30.26998798 30.52031985 O 29.73859471 36.30812284 31.52730730 H 29.61240614 37.22049391 31.85315464 N 28.86776955 33.23356399 33.18271912 N 29.40590283 31.14655630 32.26504372 C 29.17129038 35.49362896 32.45415558 C 29.30160338 34.02869839 32.04670681 H 30.37364969 33.84646443 31.84704531 C 28.52479287 33.74970285 30.74183127 H 28.77036932 34.53792442 30.01858889 C 28.86291125 32.38646381 30.14166262 H 28.28285497 32.25010445 29.21697177 H 29.92672023 32.35808846 29.85814469 C 28.56286276 31.20558137 31.06333405 O 28.63747659 35.89359471 33.46327488 O 28.76006339 33.14576159 35.76554345 O 29.64784428 31.37758288 36.69339725 H 28.66532653 33.72417712 34.06826051 N 29.27204237 31.27076713 34.52144465 N 29.23555311 31.98319158 35.70931011 C 29.16331431 31.93212012 33.36670798 NAME = C21H16O3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H16O3/c1-23-21-18(22)12-10-14-6-4-8-16(19(14)21)24-17-11-9-13-5-2-3-7-15(13)20(17)21/h2-9,11H,10,12H2,1H3/t21-/m0/s1 # SMILES : CO[C@@]12C(=O)CCc3c1c(ccc3)Oc1c2c2ccccc2cc1 # Smarts: Unknown # Reference code: MIYFIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.38778359 44.31144144 35.87881486 C 26.05895611 44.24003740 34.51247061 H 26.75559571 43.86189612 35.26115515 C 26.80091420 43.86882692 30.48655375 O 23.32352402 45.55003454 31.69018933 O 27.17834024 46.19298222 30.85473275 C 24.26386118 45.14761623 32.59647276 C 23.81974000 44.93541565 33.90472229 H 22.77333078 45.11627489 34.14504329 C 24.72576410 44.48673811 34.85775389 C 26.50305364 44.46291847 33.21004398 C 25.59806226 44.94576143 32.24235846 C 26.10304001 45.21583214 30.84103316 C 26.79738955 47.47815037 31.33620207 H 26.01389284 47.93191164 30.70815383 H 26.44208816 47.43610766 32.37937232 C 23.69637497 45.75289228 30.38024141 C 24.99019183 45.61360580 29.90443243 C 25.23371265 45.90000800 28.51703999 C 26.52701597 45.85350572 27.93254384 H 27.38610659 45.61710016 28.55349567 C 26.71848874 46.12494139 26.59368202 H 27.72440389 46.07675249 26.17640132 C 25.63223400 46.46576433 25.76069865 H 25.79782243 46.67575407 24.70430322 C 24.36533970 46.53793072 26.29647758 H 23.51297067 46.80837347 25.67130113 C 24.13624787 46.26795533 27.66849014 C 22.83201917 46.36564744 28.22043755 H 22.00280644 46.64514716 27.56948087 C 22.61353989 46.12374483 29.54940839 H 21.62461120 46.20434744 29.99786262 C 27.97118280 43.51885343 31.39498923 H 27.97351551 42.42442686 31.48005301 H 28.89190716 43.79644126 30.85947997 C 27.92290368 44.19038365 32.78177434 H 28.41795634 43.54926698 33.52295753 H 28.47950482 45.13798873 32.75726136 H 27.69955843 48.09767607 31.28786586 NAME = C14H21NO4(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H21NO4/c1-8(16)15-7-9-3-2-6-14(9,19)12-10(15)4-5-11(17)13(12)18/h4,9,11-13,17-19H,2-3,5-7H2,1H3/t9-,11-,12-,13-,14+/m0/s1 # SMILES : O[C@H]1CC=C2[C@@H]([C@H]1O)[C@@]1(O)CCC[C@H]1CN2C(=O)C # Smarts: Unknown # Reference code: MIZBON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.99733495 16.43981261 24.12402855 C 12.74933101 17.93996134 22.30945909 O 12.13442547 16.94055319 21.94245939 C 13.07176017 17.16181712 27.85907533 H 12.02788302 17.37648814 28.12102823 H 13.57156534 16.84953404 28.78335433 C 13.17427312 16.04697736 26.78147062 H 13.90331308 15.28769553 27.08790290 H 12.21906285 15.52864259 26.62123308 C 13.65917652 16.75115687 25.50153628 H 14.26416460 16.08602356 24.86383227 H 11.72015274 17.73638084 25.30860808 C 14.54626668 17.90208250 26.04107093 O 15.76835388 17.36764531 26.58655670 H 16.23275902 16.90009344 25.87273951 C 13.62988629 19.34110452 24.18205782 C 13.20876156 20.60673030 24.04824367 H 12.28639943 20.79849572 23.49772856 C 13.96511953 21.77958496 24.59087626 H 14.57228613 22.24444765 23.79462431 H 15.51337817 18.39828124 24.21032608 C 13.38324188 18.89199149 21.31376965 H 13.54005524 18.33518969 20.38526940 H 14.32954031 19.31749303 21.66790313 H 12.70413144 19.72791534 21.09768978 N 12.90591329 18.23546249 23.65501266 O 16.61938476 20.44129459 24.31598735 H 16.97772953 21.32493036 24.51725001 C 13.75463582 18.41265923 27.25402147 H 13.00734493 19.14657626 26.92276412 H 14.42231124 18.91652108 27.96410825 H 13.27202011 22.55940735 24.93633433 C 14.88446111 21.37427661 25.73678766 H 14.27663923 21.15724044 26.63115640 C 15.72108912 20.13359137 25.38946056 H 16.30197081 19.83265831 26.28160164 C 14.87369270 18.93822091 24.93406144 O 15.75783648 22.49174814 25.99905463 H 16.16364713 22.35767740 26.87018075 NAME = C16H26:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3 # SMILES : CCCCCCCCCCc1ccccc1 # Smarts: Unknown # Reference code: MODDIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 61.54725252 70.39089296 58.48302725 C 59.30557659 69.96370702 55.13569653 H 58.42436064 69.32487238 55.07049048 C 59.91402520 70.18216097 56.37221461 H 59.50307762 69.71201382 57.26788391 C 59.82625923 70.55672858 53.98416097 H 59.35491760 70.38466676 53.01660432 C 61.13121238 75.54314244 62.64917946 H 61.25758480 76.42546775 61.99841857 H 60.04174749 75.40831666 62.76255441 C 61.10460391 74.02343566 60.58454585 H 61.23084809 74.90508699 59.93303560 H 60.01528315 73.88792228 60.69743374 H 61.59632361 73.43199484 62.60537433 C 61.07642518 72.50477354 58.52322738 H 61.20129261 73.37966978 57.86416293 H 59.98850640 72.36187505 58.63004710 C 61.69711762 72.79414463 59.89110846 H 61.57178951 71.91211837 60.54256309 C 61.67590146 71.26841981 57.82990580 C 60.95888901 71.36713288 54.08068096 H 61.37657516 71.83044650 53.18637555 C 61.56284736 71.58188404 55.32005144 C 61.15942907 77.06145867 64.71531001 H 61.28504342 77.94482727 64.06548258 H 60.06984275 76.92743687 64.83034074 H 61.62340731 74.95017453 64.66935306 H 61.65256358 76.46951234 66.73402314 C 61.18198278 78.58115653 66.77314025 H 61.64639426 78.76296813 67.75187472 H 60.10090613 78.46186582 66.93611506 H 61.32400475 79.48670823 66.16540510 C 61.72261223 74.31418701 61.95436273 H 62.81209133 74.44918528 61.84102995 H 62.78641139 72.92966383 59.77643156 H 62.76140814 71.41244247 57.71097679 H 62.45031980 72.21440201 55.38681760 C 61.74970099 75.83292585 64.01903424 H 62.83922004 75.96747241 63.90517258 C 61.77834274 77.35224106 66.08537854 H 62.86662256 77.48650654 65.96963670 NAME = C17H21NO2S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H21NO2S2/c1-11(2)15(19)12(3)16(20)18-14(10-22-17(18)21)9-13-7-5-4-6-8-13/h4-8,12,14-15,19H,1,9-10H2,2-3H3/t12-,14-,15-/m0/s1 # SMILES : C[C@@H]([C@H](C(=C)C)O)C(=O)N1[C@H](CSC1=S)Cc1ccccc1 # Smarts: Unknown # Reference code: MODLOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.29820929 21.35239818 18.85510241 H 22.05510363 22.50243335 20.68150686 S 31.76480035 21.42043187 19.99610197 N 29.57724942 22.05126410 21.54651850 S 29.22287805 19.92045353 20.13015310 O 29.30553480 23.85260534 22.89887498 O 30.83477897 21.53531304 24.58273484 C 28.10506170 21.87748386 21.52811476 C 30.08583350 23.04021828 22.42464036 C 30.25963340 21.24090555 20.64459900 C 31.54620095 22.99166424 22.84084627 C 27.88732884 20.38440444 21.27990302 C 25.23563673 23.38408611 21.52975929 C 31.56125707 22.76628068 24.36613448 C 25.94866824 22.73626167 20.50986031 C 27.45369158 22.79973999 20.47153414 C 25.23131198 22.00603783 19.55308202 C 23.83898696 21.92050881 19.61219425 C 23.84526827 23.29960902 21.59244790 C 33.86860252 21.60789357 24.40416297 H 27.73690504 22.16027148 22.52129230 H 32.03447990 22.13651515 22.36140577 H 26.91222629 20.18378028 20.82272958 H 27.98422311 19.80037680 22.20333455 H 25.77891448 23.96699104 22.27588397 H 31.02557635 23.60278582 24.84580460 H 27.79657922 23.82141811 20.68099768 H 27.82289146 22.52411120 19.47313122 H 25.77144766 21.50822741 18.74535680 H 23.30720070 23.81382919 22.38898439 H 34.15715587 21.81787790 23.36253442 H 33.36672217 20.63054903 24.39702184 C 32.95871758 22.67617551 24.94358433 C 33.32435484 23.52187083 25.91645532 H 30.79040721 21.39682882 25.54170332 H 34.31437393 23.47980595 26.37234597 H 34.78622310 21.52923386 24.99848339 C 32.25961357 24.28287433 22.42882483 H 32.28444338 24.36762770 21.33554075 H 33.29313620 24.28568705 22.79659052 H 31.74551260 25.16162689 22.83911586 H 32.64287322 24.29112434 26.28254716 NAME = C2H7NO2S:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C2H7NO2S/c1-3-6(2,4)5/h3H,1-2H3 # SMILES : CNS(=O)(=O)C # Smarts: Unknown # Reference code: MIYFEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.41758625 17.07282129 18.86934777 H 7.01311439 15.82214734 17.67884639 H 8.02145757 17.21440161 17.18966442 N 8.95392984 15.72969829 18.44544387 H 9.36687376 15.10013707 17.76051752 S 10.11164463 16.39950115 19.42675273 O 11.08471060 15.35161911 19.65096913 O 9.41643190 17.05400304 20.51485881 C 10.91813308 17.69125276 18.47097357 H 11.41077085 17.24095816 17.60292971 H 10.17362711 18.43435028 18.16482346 H 11.65978041 18.15745963 19.12899310 NAME = C15H26O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H26O2/c1-2-11-9-6-10-13(16)14(11)15(17)12-7-4-3-5-8-12/h11-12,14-15,17H,2-10H2,1H3/t11-,14+,15+/m1/s1 # SMILES : CC[C@@H]1CCCC(=O)[C@H]1[C@H](C1CCCCC1)O # Smarts: Unknown # Reference code: MOJQEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.43892830 27.74179899 24.35627666 H 11.91436900 26.46660648 22.66219418 H 12.08304400 27.14416961 25.02562676 H 10.40316950 27.41675558 24.51224064 O 10.60925871 29.81948400 25.23035294 O 15.20850902 30.09335452 25.35729009 C 11.55535567 29.19683398 24.77031417 C 12.91253307 29.85161209 24.53787426 C 13.36943729 29.63766619 23.06724942 C 13.29195299 28.15013495 22.67447307 C 12.58235466 30.53504833 22.09024715 C 12.89801863 32.02720280 22.21171374 C 13.98587802 29.37213264 25.55923819 C 13.51398672 29.40604784 27.02727941 C 14.53579390 28.72154592 27.94990436 C 14.07198896 28.69997910 29.41022968 C 13.73546448 30.10754195 29.91417581 C 12.71265391 30.79333977 29.00312213 C 13.17154208 30.81659115 27.53927713 H 12.75865635 30.92617575 24.71651871 H 14.42621258 29.94590290 23.02003262 H 14.03778968 27.57848548 23.24970858 H 13.58208212 28.04277715 21.61838105 H 11.17136569 27.99969593 22.22315694 H 11.49797895 30.38388420 22.21702722 H 12.81385328 30.20400641 21.06501592 H 12.36643561 32.60525858 21.44421842 H 13.97413453 32.21594854 22.08673617 H 12.59891729 32.43733108 23.18596762 H 14.26100217 28.33098852 25.32755088 H 12.58175989 28.81303736 27.07046902 H 14.72216720 27.69539847 27.59475127 H 13.17717342 28.06007455 29.50049450 H 14.84497125 28.24046324 30.04420671 H 14.65842576 30.71208729 29.94618819 H 13.35766940 30.06453330 30.94659586 H 11.75014581 30.25799385 29.06468268 H 12.51675072 31.81910792 29.34890390 H 14.06389282 31.46560195 27.46398930 H 12.38843489 31.27103016 26.91672123 H 15.05320863 31.01335638 25.62752425 H 15.49867098 29.25196791 27.87341730 NAME = C17H29NO:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H29NO/c1-13-12-16(13)17(19)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h13-16H,2-12H2,1H3/t13-,16+/m1/s1 # SMILES : C[C@@H]1C[C@@H]1C(=O)N(C1CCCCC1)C1CCCCC1 # Smarts: Unknown # Reference code: MORQAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.10303932 44.41415890 33.66041653 H 30.22439177 45.13487546 32.84251052 C 28.60412363 44.34249778 33.99664484 H 28.26325458 45.33415033 34.32956283 C 27.78315131 43.85900720 32.79480701 H 27.83042192 44.61705237 31.99400357 C 28.30498927 42.52343407 32.25342572 H 28.14515072 41.73613790 33.01004049 H 27.72977934 42.22124243 31.36589288 C 29.79808819 42.60448850 31.91666216 H 29.94406676 43.30861299 31.07943239 H 30.16666334 41.62936995 31.56601316 C 30.62516456 43.07070462 33.12131211 H 30.57969062 42.29952810 33.90740944 H 31.68462376 43.18063814 32.84835404 C 31.25212403 47.01937861 33.52820612 H 30.19815242 47.14652493 33.27874390 C 32.15734536 48.19353894 33.27681709 H 32.96630624 48.31995928 33.99554146 H 31.70532343 49.11631088 32.91765832 C 32.22593049 47.01071079 32.35017614 H 31.75180598 47.14173604 31.37459741 C 33.42243346 46.08875796 32.34373014 H 33.84322831 45.96879073 33.35059667 H 33.15524908 45.08945310 31.96972941 H 34.21566750 46.48661375 31.69521310 H 28.44669617 43.65676790 34.84602179 C 31.02833773 44.07929076 35.98059739 H 30.38565281 43.20826791 35.77530100 C 30.46254792 44.74540934 37.24526904 H 29.43064440 45.07318791 37.04880500 H 31.05090978 45.64495276 37.47145102 C 30.50316291 43.77575568 38.43253183 H 29.81616897 42.93137329 38.24469909 H 30.13068926 44.27917967 39.33695392 C 31.91623284 43.22944041 38.66854039 H 32.57856141 44.05699729 38.97301838 H 31.91222511 42.50910176 39.50031736 C 32.47826722 42.57469485 37.40115220 H 31.88337326 41.67419975 37.16527593 H 33.50728043 42.22605477 37.57374645 C 32.44976505 43.53709382 36.20773431 H 33.12635907 44.38375676 36.38514651 H 32.79789565 43.03078650 35.29534822 C 31.54091080 46.14891098 34.72977624 N 30.90678029 44.93015129 34.77814578 O 32.31642675 46.52269224 35.61613797 NAME = C19H17N3O(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H17N3O/c20-16-11-5-7-13-18(16)22-19(23)15-10-4-6-12-17(15)21-14-8-2-1-3-9-14/h1-13,21H,20H2,(H,22,23) # SMILES : O=C(c1ccccc1Nc1ccccc1)Nc1ccccc1N # Smarts: Unknown # Reference code: MOSVOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.34790592 51.40527564 53.18375812 H 38.00728796 52.10537672 52.86716917 H 36.54089201 51.27930544 52.58705762 C 39.20502215 50.24230850 54.24707122 C 37.57153820 48.01876436 54.64933619 H 36.92293713 47.15612083 54.80235680 C 37.06284999 49.14689185 54.01760947 H 36.02430319 49.16309572 53.68310302 C 37.86538794 50.28268628 53.79495565 H 40.86510179 51.19031348 53.38005041 C 39.70071646 49.10452959 54.88559045 H 40.73553675 49.11509466 55.22988184 C 38.89795850 47.98438015 55.08875604 H 39.29718738 47.10420984 55.58968627 C 39.41552799 57.58870793 54.18945725 H 40.07616071 57.36988253 53.35280827 C 38.78642756 58.83020538 54.26467094 H 38.99196587 59.57552018 53.49580018 C 40.03975560 52.53448510 54.69526696 O 39.11424636 52.77562303 55.48578004 N 39.72341236 55.32771219 55.13723175 C 37.88860426 59.11884906 55.29374048 H 37.40071656 60.09132760 55.34488071 C 37.61795409 58.13840965 56.25171453 H 36.91333513 58.34134942 57.05841077 C 38.24993508 56.90036635 56.19469318 H 38.04465506 56.14158868 56.95073095 C 39.16566572 56.60803822 55.16654904 H 39.17606953 54.55268941 55.53715514 C 40.92655824 54.90147778 54.62579250 C 41.99299139 55.78632911 54.34926476 H 41.86378807 56.84775291 54.54676566 C 43.21278911 55.31854787 53.88588859 H 44.01833466 56.03010278 53.70287190 C 43.42839721 53.95026230 53.68594496 H 44.39459813 53.58083631 53.34697928 C 42.39238163 53.06638893 53.95763239 H 42.58415869 51.99721574 53.85373068 C 41.13533037 53.50198071 54.40819256 NAME = C26H16ClN3O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C26H16ClN3O3/c27-20-11-9-17(10-12-20)26(31)24(29-15-25(28-16-29)30(32)33)14-23-21-7-3-1-5-18(21)13-19-6-2-4-8-22(19)23/h1-16H/b24-14- # SMILES : Clc1ccc(cc1)C(=O)/C(=C/c1c2ccccc2cc2c1cccc2)/n1cnc(c1)N(=O)=O # Smarts: Unknown # Reference code: MOSWAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.99464763 27.01476359 30.10863867 C 44.31753535 28.14541542 30.63938824 C 43.44135082 27.98092768 31.77534121 C 43.27274258 26.71002220 32.33299647 H 42.58362665 26.58487696 33.17034071 C 43.96600104 25.59559251 31.85147933 C 43.79962856 24.30965427 32.44489815 H 43.09746068 24.20957826 33.27332745 C 44.50545432 23.22532987 31.99100891 H 44.36376732 22.24560296 32.44569511 C 45.44257350 23.38412036 30.93714336 H 46.02672415 22.52707389 30.60337560 C 45.62640439 24.60626985 30.33834025 H 46.37399772 24.71109165 29.55480691 C 44.87189083 25.74719218 30.73703379 C 45.79873665 27.20439532 28.89900310 C 45.75602847 26.51241117 27.73211836 C 46.79115548 26.73351001 26.67135151 H 49.26633869 27.38901430 25.93756481 C 45.01026407 24.19298375 27.01693230 H 45.99007002 23.86412306 26.69577625 C 42.95123524 24.33749707 27.48924538 C 43.46175535 25.57598954 27.80093461 H 43.00152679 26.47102724 28.19460028 N 44.79973962 25.48545203 27.49201383 N 43.90426759 23.48754298 27.00990561 N 41.56461493 23.94914837 27.64788588 O 47.21988749 25.78655411 26.01693396 O 40.79919198 24.82177710 28.08656959 O 41.24302164 22.80175285 27.34874672 C 44.42455722 29.44841631 30.06862388 H 45.05859632 29.60328168 29.19702616 C 43.74563727 30.51906849 30.59927782 H 43.85773967 31.50589114 30.15031770 C 42.89270780 30.35400800 31.72165358 C 42.74385872 29.11392243 32.28834223 H 42.08248798 28.96969824 33.14356144 H 46.51261029 28.03075223 28.91244541 C 47.30551100 28.11657462 26.44448362 C 46.48070223 29.24897763 26.53091441 H 45.43190012 29.13947478 26.80600012 C 46.97462183 30.51385673 26.22600775 H 46.33152100 31.39060975 26.27211121 C 48.31246090 30.64844537 25.84915689 C 49.15028964 29.53335527 25.74902130 C 48.63733653 28.27345650 26.03155460 Cl 48.94239315 32.22440703 25.48895850 H 50.18849593 29.66032574 25.44826203 NAME = C22H16O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C22H16O2/c1-23-21-15-10-4-3-9-14(15)19-16-11-5-7-13-8-6-12-17(18(13)16)20(19)22(21)24-2/h3-12H,1-2H3 # SMILES : COc1c2ccccc2c2c(c1OC)c1cccc3c1c2ccc3 # Smarts: Unknown # Reference code: MOXBZF10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.83479140 49.38055126 46.18782711 C 38.47121902 48.40741606 45.43607222 C 40.67781110 47.61733780 44.43369125 C 42.03119321 47.86972319 44.27784119 C 42.66275792 49.01272237 44.83620869 C 43.34271844 51.88258998 46.42175922 C 40.92926552 51.62362402 46.83933638 C 39.87678175 50.65128838 46.48828268 C 40.51154381 49.64150074 45.71550589 C 41.89297254 49.90799328 45.55923977 C 42.14160556 51.16337429 46.27496676 C 39.86480792 48.51845015 45.17675866 O 44.49680699 51.37251833 45.86493800 H 37.94458092 51.22324482 47.30678790 H 36.76639999 49.28524157 46.38297205 H 37.90779375 47.55903714 45.04564701 H 40.23300446 46.72611471 43.98887907 H 42.63877308 47.16616329 43.70816658 H 43.73126790 49.16785674 44.69872317 H 44.26904736 52.15561525 43.93763050 C 43.34241415 53.06010160 47.16578049 C 42.14366568 54.77240954 48.47718061 C 40.98474942 55.26755816 49.03439389 C 39.76771517 54.57044611 48.87002604 C 39.72989323 53.39057023 48.15780232 C 42.13669332 53.56274691 47.73665236 C 40.90014871 52.84044751 47.57158666 H 43.08720301 55.30413863 48.58520043 H 41.00530548 56.19943759 49.59925830 H 38.85199627 54.96767558 49.30796325 H 38.78164845 52.87261379 48.04193217 C 45.00721084 52.12949476 44.75397695 H 45.90672646 51.60314261 44.41670862 H 45.80731026 52.22588750 47.81378039 C 45.46941875 53.19835390 48.19883258 O 44.49504043 53.79825381 47.32773528 H 45.26557012 53.15546828 45.05126479 H 46.31266547 53.89643685 48.23694571 H 45.05150719 53.07047049 49.20931568 NAME = C15H20O6:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H20O6/c1-3-21-14(19)15(13(17)18)8-7-11(20-2)9-5-4-6-10(15)12(9)16/h6,9,11H,3-5,7-8H2,1-2H3,(H,17,18)/t9-,11-,15+/m1/s1 # SMILES : CCOC(=O)[C@]1(CC[C@H]([C@@H]2C(=O)[C]1[CH]CC2)OC)C(=O)O # Smarts: Unknown # Reference code: MOZZOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.08267161 15.71953825 22.14310558 H 19.80184513 15.43151423 22.53254883 H 21.22415627 17.08478832 20.27017847 C 20.26293465 18.17490558 22.41327031 H 20.04312958 18.32874769 23.48839959 C 20.13289320 19.53205179 21.69470716 H 19.05998904 19.76546702 21.72940328 H 20.37612804 19.42232405 20.62870189 C 20.89132409 20.73051939 22.30654500 H 20.88950208 20.66060388 23.40236085 H 20.35558990 21.65201603 22.05487380 O 19.25543491 17.34488250 21.84534366 H 18.78227803 16.39568503 23.64849551 O 21.46433739 21.76949960 19.74837652 H 22.09834877 15.78435889 21.06878282 C 22.62190041 18.58236861 22.78143051 O 22.95862134 18.78016298 23.93913701 C 22.92297097 19.50693997 21.64078535 C 23.31109672 18.93424724 20.49073886 H 23.49661836 19.52761057 19.59303819 C 23.36113702 17.43363217 20.41005146 H 24.21756146 17.02950618 20.97363444 H 23.49292403 17.10437938 19.37162764 C 22.03524352 16.87742706 20.98168531 C 21.67944442 17.47840544 22.36189096 H 21.70141342 16.71008915 23.14641965 C 22.37990173 20.90433426 21.84289335 C 23.14945573 21.72410644 22.89564450 O 22.64864943 22.60357896 23.56365294 O 24.45414139 21.37813308 22.97448684 H 24.83970285 21.95205732 23.66461171 C 22.40749630 21.67528644 20.50399853 O 23.62374311 22.20823993 20.27129045 C 23.76751299 22.93860905 19.02098972 H 23.01179902 23.73560027 18.99582767 H 23.55369301 22.25108182 18.19032667 C 25.17922020 23.47880629 18.97231045 H 25.32931334 24.03533647 18.03777989 H 25.91623501 22.66677045 19.01067608 H 25.37056047 24.16007013 19.81085733 NAME = C17H20O2S2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H20O2S2/c1-20(18)17(21(2)19,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/t20-,21+ # SMILES : C[S@@](=O)C([S@@](=O)C)(Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: MSFPHP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.30541306 30.46581619 37.51922398 C 26.96971818 31.74100112 37.97700047 C 27.30617504 32.85883919 37.21055133 C 27.98773093 32.70492358 36.00285769 H 28.25044417 29.31588406 35.95865415 H 27.03057144 29.58539229 38.10021782 H 26.43605382 31.86276429 38.91940632 H 27.03051442 33.85709684 37.55062336 H 29.41275221 26.56416942 30.52387049 H 31.22712632 26.39838888 32.22270147 O 30.41750531 34.00829648 33.55692025 C 31.30202369 31.03281226 32.93352147 C 30.77937568 29.78334518 32.26063307 C 29.77012039 29.86407313 31.29084513 C 29.27887027 28.71542348 30.67009682 C 29.79390099 27.46297542 31.00840999 C 30.80874951 27.37089698 31.96257562 C 31.30013141 28.52091095 32.58120983 H 29.36807337 30.84133555 31.01807252 H 28.49539420 28.80002656 29.91683866 H 32.10395757 28.44367093 33.31478702 H 32.38518678 30.93240130 33.07979519 H 31.12601647 31.89891083 32.27565862 H 28.76636747 31.96799120 33.50754329 H 33.03902462 33.16181821 33.35954255 S 31.39814159 30.20900992 35.58976993 S 31.02278716 33.21688796 34.68335845 C 31.29396498 31.18733944 37.13127142 C 30.66428781 31.39604525 34.29587394 O 32.86806382 30.06671269 35.29877492 C 32.82677495 33.23133140 34.43209499 C 29.12392624 31.24712924 34.25934338 C 28.35696466 31.43073795 35.54696183 H 28.23337869 33.58279318 35.40389647 H 28.91274650 30.24826527 33.85561008 H 31.97845064 32.04021323 37.09334885 H 30.26584118 31.50817545 37.32308200 H 31.62234078 30.48524904 37.90653788 H 33.29606609 32.39951291 34.97478849 H 33.16786818 34.19916523 34.81635302 NAME = C9H7NO3:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3 # SMILES : O=c1oc(=O)n(c2c1cccc2)C # Smarts: Unknown # Reference code: PUKDUV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.44086255 10.28767047 22.68018394 C 30.30919244 12.35240905 22.04282297 H 29.83777277 12.11160200 21.09007744 C 30.56364371 13.68578836 22.34750330 H 30.28972173 14.45905056 21.63480440 C 31.09680664 16.43125874 22.99926263 H 31.39823882 17.36637689 23.47527083 H 30.01487076 16.44918623 22.81211373 H 31.63056141 16.31846421 22.04619316 O 32.48698599 12.53390061 26.60100060 O 32.36636397 14.67509036 25.97519268 O 32.29015469 16.83993781 25.43971527 C 32.14363569 13.30782889 25.74364942 C 31.51067534 12.98780914 24.46609655 C 31.24619447 11.65131163 24.14114695 H 31.52693788 10.88811079 24.86559808 C 31.17088772 14.02177067 23.57027122 N 31.44189654 15.34454698 23.91294175 C 32.04231193 15.70206279 25.11507853 NAME = C26H20N2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C26H20N2/c27-25(19-11-3-1-4-12-19)26(20-13-5-2-6-14-20)28-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28/h1-18H,27H2/b26-25+ # SMILES : N/C(=C(\n1c2ccccc2c2c1cccc2)/c1ccccc1)/c1ccccc1 # Smarts: Unknown # Reference code: MUDSUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.72991385 41.99740277 35.25492536 H 36.60367766 42.34571108 37.79584656 C 39.72128090 45.30643421 34.49893605 C 39.67776241 44.25961463 33.57965064 H 40.20740527 44.36113636 32.63244367 C 38.96461443 43.07803069 33.84838370 C 38.27726810 42.91780022 35.04943553 C 37.00479203 49.25422838 34.79710615 H 35.93278570 49.23015584 34.60042442 C 37.80677013 50.21688873 34.18022234 H 37.36781002 50.94641770 33.50026383 C 39.18118706 50.22295189 34.42938127 H 39.82355737 50.94910297 33.93042521 N 38.92761419 46.01341634 36.77846091 C 39.02513410 45.14096073 35.69825943 C 38.30186789 43.95367646 35.99000573 C 37.73149996 44.12914892 37.30531773 C 36.92133155 43.33542323 38.12528431 C 36.52384878 43.82922264 39.36514671 H 35.89436095 43.22134537 40.01428300 C 36.92258744 45.10910732 39.78943725 H 36.59451641 45.47670435 40.76169075 C 37.72980771 45.91975223 38.99435644 H 38.03666517 46.91050961 39.32586902 C 38.13344862 45.41501280 37.75679729 C 39.51948110 47.30674604 36.84361863 C 38.94366628 48.32531700 35.94441470 C 37.56441641 48.31928035 35.66440254 H 36.93064729 47.56803077 36.13530176 C 39.74343490 49.28685434 35.29450827 H 40.27133148 46.22249253 34.28816206 N 40.80863725 48.82731567 38.21503023 H 40.43093416 49.59431736 37.66917263 H 41.76661457 48.96361383 38.51748541 H 40.82485934 49.27215136 35.43862027 C 40.46782499 47.54669859 37.80584338 C 41.09758457 46.46035268 38.59253789 C 41.63607309 45.32837918 37.95980579 H 41.59560159 45.24810871 36.87429999 C 42.22243733 44.31273615 38.71005817 H 42.63288987 43.43927674 38.20381675 C 42.28812831 44.41202131 40.10201731 H 42.74400205 43.61345244 40.68707548 C 41.76760147 45.53884228 40.73945593 H 41.80914740 45.62127979 41.82556220 C 41.17916440 46.55709014 39.99122044 H 40.75106978 47.42636499 40.49016657 NAME = C18H24O5:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H24O5/c1-5-21-15(19)17(16(20)22-6-2)9-12-14(11(3)4)13-7-8-18(12,10-17)23-13/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13-,18-/m0/s1 # SMILES : CCOC(=O)C1(C[C@@H]2[C@@]3(C1)C=C[C@@H](C2=C(C)C)O3)C(=O)OCC # Smarts: Unknown # Reference code: MUFPAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.58667189 38.17378526 36.64280451 C 45.52645656 38.35036341 38.69407217 C 46.82946896 39.05784584 39.00421325 H 47.48873110 38.48387561 39.67073446 C 47.43566149 39.18952557 37.55838307 C 47.78558357 37.79506770 37.07521436 H 48.78174253 37.35971471 37.07511358 C 46.61011525 37.19534799 36.84014659 H 46.41268768 36.15401222 36.59981810 H 49.42765592 40.04676342 37.54604513 C 44.58461303 37.91323214 39.54487433 C 43.33005489 37.21444647 39.09370120 H 43.24103080 37.15064883 38.00370922 H 42.43505051 37.72894984 39.47806809 H 43.29146620 36.18797363 39.49249589 C 44.70978951 38.08754914 41.03505529 H 45.67333894 38.51497922 41.33240190 H 44.59286886 37.12127166 41.55111898 H 43.91347999 38.74347965 41.42273337 O 46.22496681 39.46889779 36.80370417 C 46.77138625 40.52671668 39.45372021 H 46.73618939 40.64544912 40.54140479 H 45.88593346 41.00857117 39.02031397 C 48.05457912 41.17843521 38.86144504 C 48.38046826 40.37210952 37.56210311 H 48.21724473 41.00521308 36.68173168 C 47.82880446 42.66415492 38.56996624 C 47.47591930 44.76652622 39.64848288 H 46.84137061 45.03026189 40.50298389 H 46.95379926 45.01299242 38.71557994 C 48.83261242 45.44454844 39.72503738 H 49.36072785 45.16067354 40.64471634 H 48.70417067 46.53566303 39.72584112 H 49.45477650 45.17442227 38.86282656 C 49.22359487 41.05847935 39.84782789 O 47.61601637 43.32333948 39.73820724 O 47.81685704 43.18428051 37.47621289 C 51.44184465 41.82236967 40.27124674 H 51.90751159 40.82699561 40.22769997 H 51.12574927 41.99659798 41.30883386 C 52.36294695 42.90768377 39.75827041 H 52.65565061 42.72169704 38.71713668 H 53.27419343 42.94122842 40.37000473 H 51.87826244 43.89113270 39.81017400 O 50.26258414 41.81804223 39.42468520 O 49.24630982 40.37030795 40.84625597 NAME = C17H22O7:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C17H22O7/c1-10-15(23-11(2)18)16(24-12(3)19)14(20)17(22-10)21-9-13-7-5-4-6-8-13/h4-8,10,14-17,20H,9H2,1-3H3/t10-,14-,15+,16-,17-/m1/s1 # SMILES : CC(=O)O[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]([C@@H]1OC(=O)C)C # Smarts: Unknown # Reference code: MUGJON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.02100837 21.70876581 20.75453723 C 15.59147378 21.30378151 20.50425262 C 14.63100337 22.25968994 20.14628231 H 14.92051388 23.30928303 20.07363653 C 13.31753254 21.87935127 19.87762782 H 12.57913223 22.63193304 19.60118124 C 12.94630327 20.53492650 19.96560729 H 11.91885138 20.23755381 19.75636828 C 13.89398938 19.57498140 20.32211808 C 15.20958777 19.95964287 20.58720441 H 13.60965471 18.52489796 20.39017892 H 15.95709947 19.21102268 20.85529984 H 19.12787503 18.73303542 15.91642265 C 18.52782082 18.99863305 17.99230355 H 17.48310707 18.73295558 17.72880512 C 19.22099667 17.79328264 18.60014029 H 18.67804956 17.45763500 19.49169596 H 20.24695989 18.04775629 18.89081028 H 19.25473970 16.96550123 17.88020252 O 21.20666577 18.80483863 15.00578012 C 17.74954496 21.15688368 18.54088487 C 18.38780155 21.82276844 17.31423574 H 19.39313850 22.17631732 17.60434695 C 18.49989475 20.78213520 16.21078098 H 17.49372368 20.52160856 15.84862713 C 19.18682932 19.49981246 16.70090467 C 21.48647749 19.40126107 16.02450143 C 22.86657621 19.85468547 16.41998054 H 22.97740280 20.91439610 16.14948195 H 23.61499475 19.27296677 15.87506562 H 23.01947482 19.77169294 17.50151092 C 18.88467428 20.92741192 13.86311947 C 19.83482167 21.47716949 12.83686294 H 19.36133613 21.46166017 11.85142225 H 20.72056719 20.82575747 12.81400552 H 20.16297355 22.48937854 13.09643818 H 17.57519263 20.88810488 21.23243426 O 17.72084997 22.11807378 19.55289934 O 17.57776276 22.89156541 16.84068136 H 17.41459690 23.46666346 17.60668452 O 19.24299907 21.35105367 15.11540444 O 20.58123529 19.77549938 16.97385174 O 18.50908188 20.03568145 18.98102913 O 17.94947837 20.18902405 13.64205836 H 17.07670962 22.59221782 21.40264629 NAME = C10H6ClNO2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H6ClNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14) # SMILES : OC(=O)c1cc2ccccc2nc1Cl # Smarts: Unknown # Reference code: PUKJUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.71523030 31.50606863 32.48365131 C 31.45986263 31.52925410 33.84326730 H 30.57012500 32.04091107 34.20892191 C 32.32006423 30.88226519 34.75528389 C 32.09661135 30.85419926 36.15437080 C 34.35084962 29.54266723 35.08358154 C 33.46671246 30.22067726 34.21156430 C 30.72553606 32.10022310 31.54074106 N 33.73893512 30.23463394 32.87538974 O 30.48665656 31.71789468 30.41584115 Cl 33.38625821 30.85884925 30.39049916 H 31.22231405 31.36264709 36.56309923 C 32.97580579 30.18869225 36.98188725 H 32.80351814 30.16671891 38.05747749 C 34.10506774 29.52943390 36.44133154 H 34.78916390 29.00656975 37.10963547 O 30.05315264 33.14376774 32.11842818 H 29.39837661 33.42676740 31.45140231 H 35.21655480 29.04464718 34.64952411 NAME = C15H23NO2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H23NO2/c1-14(2)10-6-7-15(14)11(9-10)18-12-5-3-4-8-16(12)13(15)17/h10-12H,3-9H2,1-2H3/t10-,11-,12+,15+/m1/s1 # SMILES : O=C1N2CCCC[C@@H]2O[C@H]2[C@]31CC[C@@H](C3(C)C)C2 # Smarts: Unknown # Reference code: MUJGAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.99705985 38.40647661 40.88345603 H 30.23581876 36.83217628 40.65625971 C 31.16037725 37.62564840 38.86708573 H 31.17128552 36.64986794 38.35748514 H 30.28062287 38.17509581 38.50493972 O 35.85951687 37.28734817 38.84752245 O 32.38271714 38.35844178 37.00021681 N 33.62630718 37.76308997 38.95968688 C 34.82659267 38.11774055 36.84661294 C 36.02265967 39.00976191 36.43698102 H 36.94866080 38.63208902 36.88259664 C 36.01826498 38.91696261 34.88052785 H 35.87924847 39.89656667 34.40404863 H 36.96238869 38.50802467 34.49973778 C 34.82840584 37.97613592 34.59009524 H 34.84564584 37.52394850 33.58962922 C 33.53926713 38.76879727 34.89255383 H 32.63156625 38.22596809 34.60057628 H 33.51959901 39.74076024 34.38361180 C 33.57167948 38.91137861 36.43058898 C 34.90158457 36.95921277 35.76999182 C 33.74845247 35.94533858 35.81341270 H 33.84868709 35.24246676 34.97376342 H 32.75414939 36.39617252 35.76965577 H 33.79771706 35.35601010 36.74013102 C 36.20510294 36.14865335 35.81507084 H 36.24749702 35.47541240 34.94661536 H 36.24073339 35.53260530 36.72233285 H 37.11254374 36.76031371 35.80851630 C 34.83323939 37.69306905 38.29626003 C 33.62188564 37.56381742 40.41066148 H 33.62667790 38.55096170 40.91234508 H 34.56687672 37.06853306 40.65658290 C 32.40591032 36.76441987 40.86684621 H 32.41894700 36.68372053 41.96343251 H 32.47389903 35.74079552 40.46587355 C 32.40432742 38.38014708 38.40297786 H 32.36791213 39.43532780 38.76301652 H 35.88531201 40.03820092 36.79844222 H 33.65571040 39.96488532 36.75842337 NAME = C23H22:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H22/c1-17-12-14-19(15-13-17)22-16-21(18-8-4-2-5-9-18)23(22)20-10-6-3-7-11-20/h2-15,21-23H,16H2,1H3/t21-,22+,23+/m0/s1 # SMILES : Cc1ccc(cc1)[C@H]1C[C@H]([C@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MUKLAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.62109135 32.07899823 30.69624852 H 33.59374746 31.78274871 30.48384213 H 34.43555606 31.63863012 32.78298747 H 34.81759486 29.14977313 34.95203294 H 34.43025038 27.01531290 33.76725748 C 35.19840275 34.10559388 34.52322771 C 33.86722339 34.04623154 34.94258834 C 32.96254560 35.06035457 34.61821563 H 31.92938800 34.98596815 34.96263021 C 33.35440150 36.16538838 33.85766118 C 34.69312322 36.22553661 33.43994572 H 35.03075512 37.07472136 32.84262469 C 32.37828089 37.24943855 33.48394061 H 32.19285018 37.26157524 32.39956395 H 32.75861637 38.24425458 33.75603392 H 31.41240362 37.10930564 33.98487599 H 33.52277129 33.19796148 35.53516774 C 36.19256652 33.02919673 34.85907543 C 36.99650644 32.31501360 33.69618832 H 38.04067665 32.64757362 33.63684723 C 36.82714141 30.97662718 34.52232639 H 37.73468509 30.85989109 35.13574458 C 35.71904475 31.64723554 35.36936637 C 36.42067978 32.37162424 32.30919379 C 37.23255609 32.82578988 31.26098599 H 38.26083585 33.12102213 31.47944984 C 36.75618970 32.90877049 29.95205833 H 37.41192419 33.26618875 29.15769435 C 35.44425368 32.53459355 29.66443688 H 35.06443897 32.59648828 28.64470253 C 35.10215833 31.99829959 32.00094101 C 36.56828249 29.67951988 33.80651158 C 37.42041034 29.26598554 32.77083804 H 38.25728713 29.90158539 32.47819805 C 35.49371180 28.85164657 34.15002513 C 35.27330557 27.64504168 33.48164982 C 36.12441710 27.24903866 32.45085459 H 35.95007332 26.31158701 31.92295726 C 37.20142218 28.06627604 32.09815535 H 37.87070624 27.76923216 31.29041544 H 35.72838780 31.47302901 36.45243584 H 36.93627320 33.44232476 35.55876432 C 35.59537929 35.21971209 33.76695638 H 36.62609075 35.29123629 33.41621836 NAME = C13H9NO2SSe2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H9NO2SSe2/c15-14(16)11-8-4-7-10-12(11)18-19-13(10)17-9-5-2-1-3-6-9/h1-8,13H/t13-/m0/s1 # SMILES : O=N(=O)c1cccc2c1[Se][Se][C@@H]2Sc1ccccc1 # Smarts: Unknown # Reference code: PUKXAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 121, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.34394542 22.53833868 27.35931543 N 29.45900551 23.31324587 27.72898801 C 28.42898509 25.53549898 27.72414385 C 29.44647116 24.67719777 27.26946613 C 30.44340413 25.10831694 26.39031340 H 31.21279793 24.40145508 26.08808320 C 24.51090905 25.58435920 26.27679658 C 24.21964524 24.23112222 26.10613796 C 25.08234138 23.41502728 25.37257766 H 24.85782910 22.35569587 25.25001540 C 26.22939886 23.95660040 24.78788585 H 26.89856375 23.32315415 24.20571769 C 26.52319641 25.30985903 24.94732104 H 27.41620986 25.73963902 24.49557369 Se 27.15432510 24.94256897 28.97808547 O 28.52660595 22.97855005 28.50864746 S 26.06910025 27.83586962 25.98411273 C 30.41704366 26.41943613 25.94180690 H 31.19034991 26.78213145 25.26689380 C 29.37697156 27.27060497 26.33699374 H 29.32555745 28.28119051 25.93073954 C 28.37171066 26.84629153 27.20674871 C 27.17717425 27.72495229 27.46423214 H 27.47357822 28.77049882 27.61436686 C 25.67255607 26.12406573 25.70861141 H 23.85530116 26.22713961 26.86166438 Se 26.30002125 27.18691207 29.16026765 NAME = C16H14O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H14O2/c1-12-2-4-13(5-3-12)6-11-16(18)14-7-9-15(17)10-8-14/h2-11,17H,1H3/b11-6+ # SMILES : Cc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O # Smarts: Unknown # Reference code: SEQLAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.07822292 50.04540495 46.02184562 C 54.68857054 48.78548617 45.93819937 C 55.54006974 48.33477069 46.93968948 C 53.15637485 50.53073856 44.93706349 H 53.89590140 51.81904191 47.23678251 H 54.49183270 48.14997360 45.07302631 H 56.00493471 47.35148089 46.85446870 H 52.77430114 51.53581086 45.15229272 H 53.66931335 50.56520665 43.96501903 H 52.29318671 49.85959005 44.81936116 C 55.82127822 49.12256709 48.07378185 C 55.20724134 50.38755323 48.15337183 C 56.71955299 48.59318421 49.08731831 H 55.39840291 51.03264761 49.01094964 H 56.73316367 50.15763408 50.52511247 O 58.55986918 47.40033131 50.84476458 O 59.50410687 50.67159300 56.17667864 C 57.10086019 49.17059007 50.24799150 C 58.04522478 48.47906533 51.15557054 C 58.38165085 49.11954428 52.46393587 C 57.70130956 50.22600456 52.99726469 C 58.05264314 50.75737801 54.23451419 C 59.10681412 50.19194528 54.96154368 C 59.79913898 49.08697521 54.44599910 C 59.43116061 48.56239467 53.21805719 H 58.94613786 51.42970632 56.41456618 H 57.14091371 47.60289040 48.88725474 H 56.86980535 50.67937104 52.46041411 H 57.50675936 51.61212743 54.63988109 H 60.61671229 48.65900566 55.02475251 H 59.94943132 47.69845005 52.80362815 NAME = C18H18N2O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18N2O2/c1-12-2-5-16-15(10-12)14-4-3-13(11-17(14)19-16)18(21)20-6-8-22-9-7-20/h2-5,10-11,19H,6-9H2,1H3 # SMILES : Cc1ccc2c(c1)c1ccc(cc1[nH]2)C(=O)N1CCOCC1 # Smarts: Unknown # Reference code: MULJUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.28901968 51.72771936 50.78772335 C 47.13031320 52.45082794 49.93196401 C 47.14233784 53.81377095 49.45612072 C 46.32953658 54.93182196 49.67559785 C 46.63261457 56.12811598 49.03452786 H 46.01506769 57.00809386 49.21436623 H 45.76171413 56.67371762 46.75106642 H 45.47243947 54.87064811 50.34650632 H 45.42469162 52.21337600 51.24390314 H 45.24013462 48.71226502 51.46801089 C 45.66614317 49.58771434 51.97957249 H 46.22284384 49.21213407 52.85067268 H 44.83193964 50.19377601 52.35380969 O 45.07967203 59.89104219 45.94414144 N 47.18413664 58.22000062 46.83841103 C 45.96608792 57.64094586 46.28101008 C 44.80049432 58.60341437 46.48988174 C 46.25838721 60.44726215 46.53113070 H 46.10628224 57.47386490 45.19723708 H 46.09693923 60.60643053 47.61497844 H 46.40709213 61.42269811 46.05101185 H 43.90076574 58.24013757 45.97683252 H 44.58088525 58.69122679 47.57243034 N 48.91918220 52.71837521 48.54610548 C 48.25119485 51.80492946 49.34582779 C 48.53481905 50.46277704 49.60525848 C 47.67931385 49.77532026 50.46021925 C 47.75290109 56.23620998 48.18091830 C 48.59359074 55.14115869 47.96985623 C 48.27287813 53.93998469 48.59839264 H 49.47746450 55.24760218 47.34138938 H 49.39513575 49.96550505 49.15700760 H 47.88385297 48.72548106 50.67632460 H 49.76751972 52.53149697 48.02955106 O 49.27446212 58.01134634 47.73281824 C 48.14386603 57.54886001 47.56277062 C 47.47685870 59.55320468 46.32372146 H 48.35515699 59.93658834 46.85547466 H 47.72267549 59.49745854 45.24830403 NAME = C9H6OS:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C9H6OS/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H # SMILES : O=c1ccc2c(s1)cccc2 # Smarts: Unknown # Reference code: MOCTIH01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 20.84856248 15.45265816 21.85584176 C 21.80342612 13.03827027 22.59680029 H 21.54571928 12.74327392 21.57953351 C 22.36729756 12.11892095 23.47164013 C 21.56008574 14.35670070 23.01580515 C 21.89016407 14.75285679 24.33573487 C 22.69980417 12.49515393 24.78140233 C 21.65693471 16.09231178 24.80283839 C 22.46196859 13.79397268 25.20017582 H 22.55051996 11.09952292 23.13288598 H 22.71597766 14.09936973 26.21629496 H 21.94669920 16.29490945 25.83665824 H 23.14177797 11.77087716 25.46416759 C 20.67150975 17.04638177 22.70719093 C 21.11764273 17.11309914 24.08712776 H 20.98623182 18.09426307 24.54585805 NAME = C17H22O2S5:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C17H22O2S5/c18-13(11-7-3-1-4-8-11)21-15-16(24-17(20)23-15)22-14(19)12-9-5-2-6-10-12/h11-12H,1-10H2 # SMILES : O=C(C1CCCCC1)Sc1sc(=S)sc1SC(=O)C1CCCCC1 # Smarts: Unknown # Reference code: MUQKAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.53414457 32.53560092 33.98828414 C 36.22955274 34.54271742 34.31471558 C 36.75589055 33.79823608 33.29469301 S 34.72779166 33.96505813 34.98667021 S 35.84397122 32.38534154 32.83466156 S 38.27090375 34.14376699 32.48975893 H 38.90031898 37.49912040 27.48184683 C 38.76622320 34.88687275 28.54361847 H 37.77828344 35.17166742 28.15105860 H 38.84179910 33.79487526 28.43855060 C 36.61487659 37.25748692 33.73963235 C 37.07941618 38.61608317 34.22882302 H 37.53710999 38.48312138 35.22486453 C 38.13645050 39.20484093 33.27304201 H 39.00869111 38.53603955 33.22820926 H 37.70856656 39.24116005 32.25899625 C 38.56134917 40.60911256 33.71554983 H 39.28235102 41.01884820 32.99293647 H 39.09396948 40.54318531 34.67951448 C 37.35838322 41.54736863 33.86216783 H 36.90518453 41.71560618 32.87056391 H 37.68725855 42.53223263 34.22439467 C 36.30349076 40.96086599 34.80679225 H 36.71374791 40.91309152 35.82985708 H 35.42483451 41.62031837 34.85763144 C 35.86476347 39.55955549 34.36898247 H 35.35054865 39.61041060 33.39656239 H 35.14744974 39.13597262 35.08678873 C 37.68636742 34.66047269 30.81391642 C 38.83042988 35.27172790 30.03069850 C 38.79005776 36.80812326 30.21835180 H 38.88919337 37.04922783 31.28458091 H 37.79952031 37.17307963 29.90449166 O 36.54994077 34.53936794 30.44165467 O 36.11856534 37.02252438 32.66765271 S 36.92469197 35.98558302 35.02567501 C 39.83154049 37.10540419 27.92305886 H 40.65957794 37.57598873 27.37306644 C 39.87194311 35.58375621 27.74321166 H 39.77677047 35.32129324 26.67948558 H 40.85603474 35.20386254 28.06749226 H 39.77521386 34.90047055 30.46690695 C 39.89190978 37.49297958 29.40446698 H 40.87689171 37.21355489 29.81601475 H 39.80643062 38.58375188 29.52116020 NAME = C4H2N2S3:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C4H2N2S3/c5-1-2-3(6)8-9-4(2)7/h6H2 # SMILES : N#Cc1c(N)ssc1=S # Smarts: Unknown # Reference code: MOHGUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 20.74525336 21.31363153 25.53503327 N 17.91426402 22.65837774 22.82980195 H 17.89401158 23.54514756 22.33598583 H 17.17213210 21.99230222 22.66550495 N 19.89054712 25.53187113 22.66643452 C 19.97677724 23.28759681 23.93440751 C 18.92700176 22.39732354 23.67879287 C 19.98106806 24.53441391 23.26640018 S 22.35723529 23.66972146 25.39386603 C 20.99832425 22.90045438 24.85758253 NAME = C21H23N3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H23N3/c1-3-16-10-5-7-12-18(16)22-20-14-9-15-21(24-20)23-19-13-8-6-11-17(19)4-2/h5-15H,3-4H2,1-2H3,(H2,22,23,24) # SMILES : CCc1ccccc1Nc1cccc(n1)Nc1ccccc1CC # Smarts: Unknown # Reference code: MURVEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.68471393 46.02083739 51.12305953 C 57.15683144 44.97428552 52.66317734 H 56.32514267 45.05468260 53.36563328 C 57.74937788 43.73200747 52.43799556 H 57.37320470 42.84707556 52.95092139 C 58.82767593 43.63286174 51.55917854 H 59.30426978 42.67053938 51.37356927 C 59.28051015 44.77255951 50.89810732 H 60.10088118 44.70564389 50.18232876 C 58.80718612 49.64662613 47.98557196 C 57.49314870 49.48438496 47.50600918 H 57.07892002 50.16207855 46.76354036 C 56.74903469 48.43361888 48.03322231 N 59.66628932 50.62186994 47.50826447 H 60.43925037 50.80843711 48.13933252 C 59.35388464 51.61386187 46.54436885 C 59.16818776 51.27403766 45.18562588 C 58.87532861 52.30910511 44.28842455 H 58.72232845 52.05660326 43.23749995 C 58.80509749 53.64201434 44.69280887 C 59.02452020 53.96780169 46.03092325 C 59.28446612 52.95344637 46.94988856 H 59.42487831 53.18841505 48.00577776 C 59.35997209 49.86687107 44.67202553 H 58.85806092 49.14158230 45.32708092 H 58.87089698 49.78690599 43.69004822 C 60.84305906 49.48641398 44.53705493 H 60.94841471 48.46811507 44.13903770 H 61.34711983 49.52108351 45.51131498 H 61.36626736 50.17403563 43.85877308 H 58.58490276 54.42227157 43.96451906 H 58.97615394 55.00441886 46.36370846 N 59.33343451 48.87308330 48.94788211 C 57.28069251 47.59972124 49.01190578 H 56.72145851 46.75645615 49.40971737 C 58.58558602 47.88280227 49.45918624 N 59.21011983 47.15976827 50.46142933 H 60.21853586 47.27669057 50.46007296 C 57.61430882 46.14093180 52.03726479 C 57.02236574 47.47772124 52.41571727 H 56.84540166 48.09224313 51.52240055 H 56.03665460 47.30365540 52.87174018 C 57.91040545 48.25667043 53.39915847 H 57.44215545 49.21169034 53.67326203 H 58.88905482 48.47682777 52.95388464 H 58.07744858 47.68148218 54.31997793 NAME = C17H23NO3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H23NO3/c1-3-21-17(20)13-10-15-16(19)12(9-14(13)18(15)2)11-7-5-4-6-8-11/h4-8,12-16,19H,3,9-10H2,1-2H3/t12-,13+,14-,15-,16+/m1/s1 # SMILES : CCOC(=O)[C@H]1C[C@H]2N([C@@H]1C[C@@H]([C@@H]2O)c1ccccc1)C # Smarts: Unknown # Reference code: MUSNET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 115.95383726 109.78912451 110.66073675 H 115.43345655 110.37810579 112.25426067 H 114.68376928 108.91999534 111.56558173 C 116.55470636 99.87070563 108.20159959 H 115.81242943 99.57684232 107.45915812 C 116.84673472 101.22033070 108.39339849 H 116.33114229 101.97491054 107.79602856 H 120.16228591 101.70735624 108.68555032 O 120.48073350 102.62014166 108.78936103 C 117.79095181 101.63438394 109.34529662 C 118.43885525 100.64500228 110.10340107 H 119.17352498 100.93254007 110.85534121 C 118.15058831 99.29157082 109.91221362 H 118.66530308 98.54171112 110.51334520 C 117.20842927 98.89875501 108.96169265 H 116.98164097 97.84276342 108.81620107 H 120.73591336 105.11492537 108.33221331 H 119.04161461 103.45614174 107.54739201 H 119.14090478 106.94485678 108.49082253 H 118.04884080 105.70152665 107.86293388 O 116.89891936 107.37542060 111.63786655 O 118.45749111 108.37782612 110.32025853 N 120.15073258 104.98839073 110.35983923 C 119.83723935 104.91017311 108.92852720 C 119.36501126 103.48357118 108.60650531 C 118.12335763 103.10408126 109.47854479 H 117.28095018 103.64502597 109.01765317 C 118.25836518 103.60872693 110.92807709 H 117.27664459 103.56345684 111.42301282 H 118.94959527 102.97720110 111.50049643 C 118.82451335 105.03689149 110.96659845 H 118.88342664 105.39124150 112.00375060 C 117.95749523 106.00255736 110.04817955 H 116.93667151 105.60496317 109.97617950 C 118.70896417 105.95892312 108.70196487 C 121.06616271 106.06597982 110.72266500 H 122.04905597 105.85384749 110.28143429 H 121.18984014 106.07433277 111.81383736 H 120.75266445 107.07804171 110.40531779 C 117.82890912 107.38744864 110.64115574 C 116.68949047 108.63039811 112.33909619 H 117.64623033 109.16493334 112.39718594 H 116.37887260 108.32695308 113.34646582 NAME = C4H6N4S2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C4H6N4S2/c1-9-3-5-7-4(10-2)8-6-3/h1-2H3 # SMILES : CSc1nnc(nn1)SC # Smarts: Unknown # Reference code: MOLJED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.35506662 20.60952410 13.21776373 H 14.31864091 22.02784651 13.73882804 H 12.88431200 21.52449219 14.68754594 S 14.74614519 19.99772274 15.00542254 N 16.08205829 20.35939157 17.23309253 N 14.92523649 22.28541411 16.42839000 C 15.32244934 20.99729603 16.31350014 S 17.54320461 23.54173469 18.94505292 N 16.72223859 21.10935673 18.10802500 N 15.55408411 23.03279868 17.31359840 C 16.55046008 22.44815511 18.01721949 C 18.65711773 22.38654297 19.78474994 H 19.33663298 23.02063212 20.36544673 H 19.22884798 21.79446032 19.06298331 H 18.10151351 21.72229356 20.45382138 NAME = C13H25NO3S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C13H25NO3S/c1-7-18-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,14,16)/t10-/m1/s1 # SMILES : CCSC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C # Smarts: Unknown # Reference code: MUVTUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.58883878 44.74573103 33.71214384 C 42.39494291 42.51040497 32.30089975 C 44.63571327 41.48018211 32.23454222 C 44.42663679 40.74848725 30.90648906 H 44.53901361 41.44446080 30.06445305 H 43.43504882 40.28782682 30.85627347 H 45.18497701 39.96118122 30.79897009 C 46.02421541 42.11771438 32.28924920 H 46.16991295 42.80449096 31.44558835 H 46.79740758 41.34037593 32.24077006 H 40.05178033 42.18252926 30.10446686 O 41.77252388 41.46349604 32.21217789 C 44.40735505 40.57291677 33.44567482 H 45.16683072 39.77946249 33.45641159 H 43.41681401 40.10823958 33.41609144 H 44.50230721 41.14722574 34.37664897 N 41.81546108 43.75045902 32.41711258 H 42.43436254 44.55312439 32.39322753 O 43.74638331 42.66163217 32.30903976 C 40.38805844 43.94178360 32.31275636 H 39.96443989 42.93465752 32.17095822 C 39.98807273 44.84931265 31.13618549 H 38.89800058 44.99014750 31.18291388 H 40.43411679 45.84606596 31.29629588 C 40.39311266 44.32526776 29.74854469 H 41.48716012 44.17810360 29.74663014 C 39.73829807 42.97885475 29.41680137 H 40.00781901 42.65703917 28.40144320 C 40.06345394 45.37722418 28.68242610 H 38.97943690 45.56012317 28.63075500 H 40.39176281 45.04848513 27.68687054 H 40.55277670 46.33793673 28.89701662 H 46.15605477 42.68061586 33.22207358 C 39.76503966 44.45750193 33.61845630 S 40.93382656 44.56706192 34.97498069 C 39.81056234 45.22138324 36.25315075 H 38.83905069 44.73550098 36.09437650 H 40.22831305 44.86099271 37.20230313 C 39.67982119 46.74043426 36.23414307 H 40.65335721 47.22977497 36.36728776 H 39.01832822 47.07209514 37.04765773 H 39.24601583 47.08358892 35.28707802 NAME = C19H18N2O4S2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H18N2O4S2/c1-15-11-13-17(14-12-15)26(22,23)21(16-7-3-2-4-8-16)27(24,25)19-10-6-5-9-18(19)20/h2-14H,20H2,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)N(S(=O)(=O)c1ccccc1N)c1ccccc1 # Smarts: Unknown # Reference code: DIWTEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.11332032 20.39240764 20.00193825 C 22.41953438 21.36662186 21.77259709 C 21.07294858 21.25538977 22.19473730 H 20.35000002 20.81547570 21.50585859 C 20.66326523 21.69133800 23.44365457 H 19.61481964 21.58416261 23.72290859 C 21.57203178 22.26307562 24.34497647 H 21.24708280 22.60400057 25.32587271 S 26.26577480 19.55112265 21.12155420 O 26.28883395 18.17831001 21.57153193 C 24.46518769 19.00549303 24.10497074 H 23.64344749 18.85191282 23.40753474 C 24.46112161 18.41885211 25.36863043 H 23.62152730 17.79425527 25.67212575 C 28.91254978 19.49655175 21.80778747 H 28.65702467 18.59515569 22.36158997 C 30.21281955 19.99774879 21.80519349 H 30.98562713 19.47736734 22.37231731 C 25.53062029 18.63090869 26.24101315 H 25.52617469 18.17107730 27.22914312 C 26.60461922 19.43412581 25.85095572 S 25.04459205 22.07626302 22.34538096 O 25.70496979 22.76119220 23.43385849 O 25.25841761 22.50447692 20.97969614 O 25.58889873 19.91922312 19.89632495 N 25.52381996 20.41153438 22.41222244 H 23.74733454 20.89507278 20.22940648 C 22.90114877 22.37966798 23.96696281 H 23.64430928 22.80226568 24.64005701 C 23.32676388 21.94691513 22.70345289 C 25.54370444 19.80540702 23.71795027 C 26.61420368 20.02706069 24.58985709 H 27.43503905 20.66973817 24.27742335 C 27.92980025 20.16290553 21.07355796 C 30.54513777 21.15193020 21.08371208 C 29.53452005 21.79503088 20.35078401 H 29.77457747 22.69187410 19.77800702 C 28.23035963 21.31340849 20.33884349 H 27.44789415 21.82120797 19.77927554 C 31.94680396 21.69763111 21.09184574 H 32.63372170 21.03885886 21.63599034 H 32.33105626 21.82160359 20.06980560 H 31.97977162 22.68777994 21.56924743 H 27.43642973 19.60470832 26.53397342 NAME = C20H23NO2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H23NO2/c1-15(18-12-8-5-9-13-18)21-16(2)20(3,19(22)23-21)14-17-10-6-4-7-11-17/h4-13,15-16H,14H2,1-3H3/t15-,16-,20-/m0/s1 # SMILES : C[C@H](N1OC(=O)[C@@]([C@@H]1C)(C)Cc1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MUWKIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.19157706 40.22396991 46.35244020 H 41.49149919 40.68086643 52.14886037 H 42.58631131 38.61128244 51.29394946 C 44.85402178 40.39065196 44.24509224 C 44.59052075 39.26766145 43.46326231 C 43.45898736 38.48636423 43.71157503 C 42.59203535 38.83686866 44.74688692 H 45.74618966 40.98791763 44.05825407 H 45.27185163 38.99848819 42.65592747 H 43.25446697 37.60847802 43.09889380 H 43.21535229 43.27157141 44.78900527 H 44.98036783 43.28257167 44.57000810 O 45.75093659 43.10077074 47.54950932 N 45.60104274 41.83550635 46.77719937 C 44.26241506 41.96578164 46.15023686 C 43.99432267 40.74340515 45.29437243 C 42.86201916 39.95821183 45.53357271 C 44.17678066 43.24923526 45.31693784 C 45.68045110 40.78155743 47.83074896 C 46.02391641 39.40217565 47.27875422 C 46.71502531 41.36371761 48.81634265 C 46.41128476 42.85460042 48.70803691 C 48.17754494 41.18624875 48.35594049 C 46.56937409 40.85161268 50.27096050 C 45.16372056 40.80812252 50.81990672 C 44.54015229 41.96244755 51.31663228 C 43.22765829 41.91624437 51.78775799 C 42.51563574 40.71540296 51.77746619 C 43.12870818 39.55701194 51.29770622 C 44.44042287 39.60685959 50.82511907 H 43.49359894 42.00413206 46.94728634 H 44.71002817 40.73149736 48.36115308 H 46.32513658 38.74472341 48.10625270 H 46.84876269 39.45334047 46.55865013 H 45.16795719 38.93611219 46.78210271 H 48.84208072 41.77186457 49.00372017 H 48.31715054 41.52526615 47.32168766 H 48.47899758 40.13267309 48.42007790 H 47.19928791 41.49878775 50.89868920 H 47.00760801 39.84348694 50.31713878 H 45.08924421 42.90408900 51.32848440 H 42.76080176 42.82417682 52.17010172 H 44.91393977 38.69666666 50.45210466 O 46.71241844 43.75248059 49.46225456 H 44.25401656 44.13925968 45.94938475 NAME = C18H15ClF3NOSSi:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H15ClF3NOSSi/c1-12-11-13(2)24-26(19,15-9-7-14(8-10-15)18(20,21)22)23(12)16-5-3-4-6-17(16)25-26/h3-11H,1-2H3 # SMILES : CC1=C[C](C)N2[Si](O1)(Cl)(Sc1c2cccc1)c1ccc(cc1)C(F)(F)F # Smarts: Unknown # Reference code: MUYPIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 28.90319808 37.74582069 28.76192581 H 30.32476527 33.00189825 30.55306019 C 29.83198940 35.08268937 30.33881405 H 30.84469364 35.37298928 30.06338686 C 25.10692559 31.33932337 29.94351213 C 24.19265331 31.10454669 28.77116265 H 24.72709712 30.68342789 27.91340977 H 23.38669975 30.42514693 29.07111711 H 23.72186306 32.04230903 28.44291980 C 27.04247487 31.62037984 28.54924664 C 26.61210775 32.40311185 27.47299041 H 25.72863665 33.03093169 27.57421578 C 27.33777024 32.40868139 26.28307188 H 27.00146503 33.02294506 25.44903461 C 28.50266425 31.64478646 26.17182151 H 29.06810630 31.64559208 25.24031027 C 28.97268997 30.91248409 27.26098051 H 29.90856093 30.35899880 27.19331329 C 28.25802278 30.91064562 28.46285457 Si 27.80831667 31.54886787 31.26450429 O 26.54868197 31.41343023 32.44333461 S 28.85816055 30.15366699 29.93502015 Cl 29.21491462 31.03359810 32.83146420 F 30.42657423 37.81589980 30.32686276 F 28.35827307 38.35912598 30.78709235 C 28.23408317 33.35789667 30.96195314 C 29.53379277 33.75003095 30.61255390 C 28.82833676 36.05143479 30.42775779 C 29.13101427 37.48622743 30.08561444 C 27.52869627 35.68223682 30.78455837 H 26.74968347 36.43945706 30.86179910 C 27.23871628 34.34387666 31.03993865 H 26.21540772 34.07239117 31.30510075 C 24.60481289 31.23655661 33.75388483 H 24.88301093 32.12082412 34.34450647 H 23.51421394 31.16642976 33.69498260 H 24.99995742 30.36217038 34.28985838 C 25.23150204 31.32079869 32.40073150 C 24.51313354 31.28120975 31.23531796 H 23.43620732 31.14993133 31.29593726 NAME = C21H13Cl:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C21H13Cl/c22-21(15-8-2-1-3-9-15)14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13H # SMILES : ClC(=C=C1c2ccccc2c2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: SIFZIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.33721556 25.87159156 36.00866105 C 12.03749313 27.88865704 35.68531626 H 11.08794004 28.34963977 35.95697223 C 19.61939929 27.10059937 32.59855875 C 20.26916445 26.65195717 31.44938720 H 21.28879443 26.26849876 31.49557580 C 19.59001268 26.70171212 30.22833447 H 20.08644756 26.35490542 29.32207186 C 18.28046222 27.19198941 30.15200947 H 17.77178536 27.22205417 29.18880616 C 17.62120783 27.64387108 31.29868036 H 16.60214171 28.02783083 31.24311934 C 18.29523167 27.59514698 32.51497105 C 18.99711138 27.71517122 34.76723339 C 19.12998734 27.90196029 36.13964115 H 18.31089128 28.32013410 36.72549292 C 20.33629271 27.54370790 36.74807548 H 20.46225663 27.68227402 37.82155553 C 21.38610785 27.00893569 35.99108732 H 22.31893017 26.73680908 36.48486676 C 21.25481855 26.82055117 34.61197129 H 22.07978584 26.40396739 34.03342940 C 20.05502966 27.17509486 33.99643233 C 17.85552501 27.99545343 33.86937114 C 16.67886123 28.48560305 34.20970318 C 15.50086986 28.94609303 34.55169593 C 14.34044988 28.12876888 34.95586258 C 14.47216139 26.72731019 34.98811893 H 15.42520854 26.27403827 34.71503092 C 13.40102717 25.92545775 35.36339171 H 13.52145820 24.84233248 35.38238511 C 13.10954202 28.69892751 35.30927903 Cl 15.29449582 30.70699393 34.52220134 H 12.99450112 29.78073515 35.28847800 NAME = C13H19NO7S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C13H19NO7S/c1-13(2,3)20-12(16)14-7-5-6-8(14)10(19-11(6)15)9(7)21-22(4,17)18/h6-10H,5H2,1-4H3/t6-,7-,8+,9-,10-/m0/s1 # SMILES : O=C1O[C@H]2[C@H]3[C@@H]1C[C@@H]([C@@H]2OS([O])([O])C)N3C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: NACFAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.27715326 38.45412451 35.08591104 O 32.26196705 38.87024141 32.82441643 N 32.99321927 35.57460113 35.58416185 C 34.37145294 35.52589170 35.40478691 C 32.06947897 37.72530500 35.43707970 C 32.03071069 36.32932384 34.76839573 C 32.18306253 37.36273683 36.94341597 C 30.92693113 35.40765777 36.72701846 C 32.71398642 40.94264915 34.39115588 C 32.40741388 35.81696618 36.89058082 C 30.71477082 35.64081933 35.18932094 H 32.68996797 41.64026620 33.54685086 H 33.43128546 41.27418831 35.14768235 H 31.71085572 40.82927877 34.81545643 H 31.18148944 38.33834402 35.23434383 H 32.25030897 36.32364092 33.70031360 H 30.67102482 34.39300652 37.04096727 H 29.82030907 36.23464125 34.96421125 H 30.62458608 34.67812959 34.67458552 O 30.94313801 37.57803255 37.64123756 O 29.06984871 36.37042073 38.03371276 C 30.16482392 36.43581192 37.54329427 H 32.96920458 37.93583882 37.44368705 H 32.97326309 35.38389002 37.71668687 H 36.03146907 33.54092336 33.34270534 O 34.65856860 35.70228714 34.09937067 O 35.14853589 35.29581869 36.31687689 O 34.64562760 39.48658485 33.35721948 C 36.06558442 35.69593051 33.61826586 C 35.89219170 36.01990431 32.13495866 C 36.87075463 36.79094318 34.31975507 C 36.66473935 34.30308424 33.81589485 H 35.26543746 35.26492328 31.64288158 H 36.87091051 36.03379294 31.63857501 H 35.42456530 37.00400667 32.00780693 H 37.65572353 34.26169424 33.34409039 H 36.77559124 34.06392790 34.87874805 H 36.36692616 37.75969175 34.21785831 H 37.01464304 36.56669831 35.38130328 H 37.85742706 36.86915851 33.84328325 NAME = C12H14F12N2O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C12H14F12N2O/c1-5(2)26-6(3-7(25,9(13,14)15)10(16,17)18)4-8(27,11(19,20)21)12(22,23)24/h5,27H,3-4,25H2,1-2H3/b26-6+ # SMILES : CC(/N=C(/CC(C(F)(F)F)(C(F)(F)F)O)\CC(C(F)(F)F)(C(F)(F)F)N)C # Smarts: Unknown # Reference code: NACPIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.36173847 29.86287017 22.96171386 F 7.21398326 29.62341099 24.28505272 F 7.28097891 28.67194602 22.31793116 C 9.92529833 29.70999444 23.09426933 F 9.98191710 28.53907102 22.42101443 F 11.07759188 30.38110947 22.81621996 F 9.93804167 29.42528925 24.41624865 H 8.67142269 29.94910761 20.69192134 F 7.56116905 35.44632837 19.77986738 C 7.56405367 33.80241518 26.60915699 H 7.61473881 33.44376395 27.64539904 H 8.57382404 34.09242085 26.29116507 H 6.93132076 34.69997700 26.58432236 C 5.58768286 32.27258894 26.12992397 H 5.61242299 31.86978187 27.15101393 H 4.89377838 33.12340693 26.10568002 H 5.19950357 31.49370752 25.46185234 C 6.99036878 32.71029279 25.69882966 H 7.65036329 31.82797920 25.74937455 N 6.89837941 33.24485264 24.34572778 C 7.64359857 32.90161529 23.36341014 C 7.37434385 33.61556953 22.05149687 H 8.05857668 33.28656213 21.26604920 H 6.36209153 33.34724148 21.72502066 C 7.41501352 35.16428517 22.18561872 C 6.82512823 35.78033525 20.87321058 F 6.75250168 37.12239444 20.92666011 F 5.56983657 35.31412366 20.66978390 C 8.89783130 35.63699106 22.40107851 F 9.35225464 35.18147402 23.60255555 F 9.74701769 35.14492752 21.45629110 F 9.02587424 36.97394276 22.40974472 O 6.63847096 35.64707629 23.23864287 H 6.50379463 34.86187591 23.85292869 C 8.81006452 31.93152288 23.43126004 H 9.68856431 32.45835873 23.03045425 H 9.03747414 31.70041113 24.47609503 F 6.30267972 30.59836591 22.56146889 N 8.72814652 30.82548863 21.21110651 H 9.59255214 31.29422756 20.94125914 NAME = C17H20O2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H20O2S/c1-13-9-11-16(12-10-13)20(19)14(2)17(3,18)15-7-5-4-6-8-15/h4-12,14,18H,1-3H3/t14-,17-,20+/m1/s1 # SMILES : Cc1ccc(cc1)[S@@](=O)[C@@H]([C@](c1ccccc1)(O)C)C # Smarts: Unknown # Reference code: NADBEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.82229848 28.56363148 21.77146265 O 20.90055426 29.98243316 19.63657226 H 21.87653519 29.91394206 19.54412051 H 18.79612717 29.17810867 19.79688620 C 21.55534485 30.71907120 21.87932996 C 21.39563348 29.31542131 22.44640172 C 20.65620348 30.98716040 20.62013912 C 20.89861058 32.37957492 20.00273695 C 19.19149098 30.87230001 21.05055267 C 18.64336789 31.76554467 21.98202978 C 17.31006615 31.65976281 22.37509317 C 16.49828567 30.65831516 21.83860677 C 17.03455216 29.76830590 20.90851188 C 18.37137620 29.87217809 20.51831116 H 21.34313798 31.48657895 22.64007027 H 20.32883303 29.08645671 22.56373317 H 20.76764951 33.19018342 20.73231958 H 20.17969779 32.52745877 19.18844324 H 19.25696007 32.55893667 22.41186191 H 16.90372197 32.36383813 23.10151021 H 15.45539980 30.57472969 22.14416888 H 16.40993909 28.98304669 20.48176621 H 24.84234515 28.71654379 21.87113097 H 26.05862637 27.88808650 23.89683004 C 24.16135098 30.49670519 22.85436281 C 24.84831458 29.28730768 22.79987445 C 25.52310815 28.83809186 23.93490613 C 25.52458646 29.58082822 25.12310009 C 24.83178844 30.80228408 25.14469380 C 24.16170015 31.26985127 24.01743881 C 26.27639071 29.10300699 26.33622745 O 23.64553425 30.14117454 20.25200862 S 23.32255503 31.09959690 21.37922935 H 24.82509378 31.39983122 26.05773161 H 23.64211187 32.22919377 24.04658631 H 26.46554244 28.02349056 26.29236277 H 27.25237926 29.60533651 26.41635411 H 25.72567427 29.31705502 27.26158300 H 21.90875267 32.45637938 19.58024489 NAME = C20H24N4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H24N4/c21-17-9-3-1-7-15(17)13-23-19-11-5-6-12-20(19)24-14-16-8-2-4-10-18(16)22/h1-4,7-10,13-14,19-20H,5-6,11-12,21-22H2/b23-13+,24-14+/t19-,20-/m1/s1 # SMILES : Nc1ccccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1ccccc1N # Smarts: Unknown # Reference code: NALRAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.24506628 32.88960398 35.74878357 C 33.71487819 36.17260518 35.57853162 C 33.43309070 34.77145394 35.54650734 C 32.08744889 34.36117990 35.42770269 C 31.06189975 35.29095851 35.34591614 H 30.03265660 34.94043938 35.26238536 C 31.33052064 36.66738016 35.37856715 H 30.51984735 37.39201362 35.33110902 C 32.64640952 37.08537814 35.49524545 H 32.87935812 38.14997890 35.55559117 N 34.45177589 33.87110945 35.62742659 H 35.38272910 34.25496620 35.83737596 C 33.71487818 36.97839482 39.08946831 C 33.43309065 38.37954606 39.12149252 C 32.08744887 38.78982010 39.24029741 C 31.06189972 37.86004148 39.32208388 H 30.03265658 38.21056059 39.40561475 C 31.33052063 36.48361982 39.28943280 H 30.51984735 35.75898636 39.33689106 C 32.64640951 36.06562184 39.17275453 H 32.87935810 35.00102109 39.11240868 N 34.45177587 39.27989053 39.04057337 H 35.38272908 38.89603379 38.83062399 H 31.86184772 39.85754984 39.26186281 H 34.24506628 40.26139603 38.91921649 C 39.81432371 36.64957024 36.57159128 H 40.70390691 36.16938742 36.13809887 H 39.88243336 37.71920594 36.30966908 C 38.54748812 36.05163057 35.95474652 H 38.52612392 34.96126031 36.11631569 H 38.53216489 36.20304563 34.86548040 C 37.26855072 36.64968894 36.55122776 H 37.23226546 37.73901614 36.34189791 N 36.09677312 35.98109300 36.03154982 C 35.03932953 36.69742936 35.83268964 H 35.08981033 37.79886260 35.92304796 C 39.81432367 36.50142972 38.09640875 H 40.70390685 36.98161253 38.52990121 H 39.88243328 35.43179403 38.35833096 C 38.54748804 37.09936943 38.71325340 H 38.52612388 38.18973970 38.55168423 H 38.53216478 36.94795440 39.80251953 C 37.26855065 36.50131104 38.11677220 H 37.23226542 35.41198385 38.32610214 N 36.09677310 37.16990707 38.63645018 C 35.03932987 36.45357061 38.83531173 H 35.08981002 35.35213756 38.74495067 NAME = C20H20N2O5:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H20N2O5/c1-3-26-19(24)22(20(25)27-4-2)21-17(15-11-7-5-8-12-15)18(23)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/b21-17- # SMILES : CCOC(=O)N(C(=O)OCC)[N][C](C(=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: NANRUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.94550785 26.05580491 30.00603933 H 34.71462644 26.79417437 28.94604349 O 36.82699618 25.48971002 32.70505599 C 36.18081515 25.69130861 37.70371258 H 35.86440515 25.59628836 38.74250172 C 35.73084460 25.38939163 35.34982744 H 35.08599852 25.07159292 34.53134708 C 35.33081656 25.26924804 36.67537881 H 34.35286727 24.85217138 36.91386154 H 34.49253126 26.80506780 30.70995780 O 35.65350901 29.88795480 34.88114249 C 36.71526233 29.40269297 34.57121412 O 34.97642410 29.19181420 32.30333268 C 36.11459587 28.78849181 32.26228921 C 35.95571454 28.22179903 29.96714973 H 35.25346995 29.06445914 29.93673699 C 39.88256353 26.47828211 33.09241549 C 37.38076317 26.08302995 33.62087162 C 38.53438963 27.03245370 33.28876171 C 36.98114610 25.94909880 35.04262907 C 40.10568163 25.09492840 33.19333595 H 39.27264627 24.41948107 33.38500291 C 40.97098950 27.33131298 32.83122692 C 41.38907129 24.57470660 33.03416683 H 41.54942159 23.49972607 33.11109877 C 42.46200942 25.42732698 32.77438870 H 43.46533223 25.02013646 32.64965050 C 37.82945491 26.37305754 36.07674175 H 38.79859891 26.80941559 35.83906400 C 37.43113581 26.23661633 37.40448341 H 38.09328185 26.55922986 38.20777982 C 42.24783573 26.80669746 32.67363342 H 43.08526517 27.47417575 32.47082560 H 36.68457690 28.32565112 29.15448695 N 38.35061026 28.30229222 33.14117874 O 37.83602204 29.40776141 35.33819907 H 40.78918578 28.40205772 32.75721180 N 36.98993223 28.70705576 33.37469984 O 36.76577126 28.33283013 31.16905603 C 37.65333569 29.97982917 36.65733752 H 36.89164035 29.39149276 37.18925205 H 37.27276035 31.00485825 36.55262355 C 38.99551899 29.93691822 37.35479769 H 39.74823750 30.51199227 36.80089588 H 39.35877699 28.90646174 37.46005666 H 38.90329064 30.37031925 38.35944975 NAME = C17H18N2O6:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H18N2O6/c1-4-23-14(20)12-13(15(21)24-5-2)18-25-17(12)10-8-6-7-9-11(10)19(3)16(17)22/h6-9,12H,4-5H2,1-3H3/t12-,17+/m1/s1 # SMILES : CCOC(=O)[C@H]1C(=NO[C@]21c1ccccc1N(C2=O)C)C(=O)OCC # Smarts: Unknown # Reference code: NAQLEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 0.76762962 7.27571442 19.10117985 H -0.30900865 7.11101889 19.13746170 C 1.54581900 6.49533049 18.23590219 H 1.08805051 5.73031503 17.61087428 H 3.19662899 4.12725022 17.04444258 N 3.89807359 6.06625500 17.46613134 C 5.15782722 6.56822139 17.72754278 C 4.98152452 7.72526159 18.75252834 C 3.50351166 7.72615024 19.01300240 C 2.72650705 8.47477289 19.88357885 H 3.18546324 9.22394817 20.52706848 C 1.34405348 8.24664681 19.92143226 C 2.91561675 6.73196000 18.21386705 C 3.65329146 4.98778148 16.53519220 H 4.62001569 4.68957087 16.11624447 H 2.99047397 5.31769660 15.72302976 O 6.20599931 6.20276694 17.22962766 O 5.72219954 7.38106117 19.99678550 N 6.60147912 8.37841553 20.32016270 C 6.59509090 9.29876563 19.41822675 C 5.67920403 9.01913773 18.25546716 H 6.26867860 8.79527262 17.35398206 C 7.47797536 10.48565211 19.46623939 C 4.70017121 10.12360958 17.87289067 O 4.16911578 10.20348512 16.78752098 O 7.62195871 11.21765378 18.50134023 O 8.07357144 10.64178448 20.66478386 O 4.48021527 10.96065401 18.90811818 C 3.52630675 12.03018736 18.66802529 H 3.84799718 12.58793692 17.77831267 H 2.54953995 11.57605768 18.44781100 C 3.49577263 12.89196517 19.91078476 H 4.48538894 13.31895859 20.11838943 H 2.78763917 13.71923923 19.77110248 H 3.17736242 12.31426154 20.78820348 C 8.94507864 11.79942429 20.79311687 H 9.67374056 11.49681852 21.55417125 H 9.45945467 11.96297606 19.83785727 C 8.16355761 13.02847034 21.22295570 H 7.61673907 12.83880470 22.15534405 H 8.85571206 13.86421007 21.39485966 H 7.44985320 13.33263227 20.44727286 NAME = C19H29N:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H29N/c1-3-8-16-13-14-18-15(2)9-7-12-19(18)20(16)17-10-5-4-6-11-17/h4-6,10-11,15-16,18-19H,3,7-9,12-14H2,1-2H3/t15-,16+,18+,19-/m1/s1 # SMILES : CCC[C@H]1CC[C@@H]2[C@H](N1c1ccccc1)CCC[C@H]2C # Smarts: Unknown # Reference code: NASPON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.25943030 40.42293717 37.57885204 H 41.72567155 39.00151183 36.62393976 H 40.41956616 38.87894535 37.81492948 H 42.08400931 39.33570230 39.66623888 H 41.69043915 36.93283045 39.09859713 H 44.30945044 33.65499659 34.65528857 N 43.94016305 35.50662844 39.65287685 C 44.70747782 35.38649583 42.01335723 H 45.59409631 35.08864142 42.60277496 C 43.50720918 34.57876774 42.56426407 H 42.62716445 34.81442130 41.94337850 C 43.77507127 33.07284666 42.41588642 H 42.90377558 32.50792571 42.78269513 H 44.62049140 32.79405692 43.07137237 C 44.09405942 32.67733594 40.97376048 H 43.19988164 32.81962689 40.34837770 H 44.34569016 31.60766664 40.91703751 C 45.25102850 33.50815110 40.41556226 H 46.16994593 33.27635937 40.97873953 H 45.45660168 33.23582354 39.37185430 C 45.02301038 35.02072464 40.54578335 H 45.98110518 35.52861191 40.28832085 C 43.17883453 34.92822683 44.01835617 H 42.38879677 34.26884589 44.40502237 H 44.05975956 34.80287924 44.66736857 H 42.82529725 35.96121016 44.13327802 C 44.07064974 35.01916608 38.30158969 C 45.19051136 35.30321261 37.50511043 H 46.00219500 35.90961235 37.90869747 C 45.27529743 34.81445182 36.20187422 H 46.15167382 35.04164062 35.59382075 C 44.24198555 34.03673217 35.67392836 C 43.12316650 33.75302996 36.45854527 H 42.31046935 33.14951286 36.05363887 C 43.04083724 34.24140363 37.76325941 H 42.17229593 34.03607653 38.38831794 C 42.41694081 38.94056629 38.69453511 H 43.38333378 39.42812319 38.48285863 C 42.62313475 37.42488562 38.77437504 H 42.82482385 37.05350213 37.75938479 C 43.75732426 36.98019493 39.70877789 H 44.69435203 37.48494666 39.37001096 C 43.49626381 37.42264501 41.15220119 H 42.49683552 37.06894151 41.45300671 H 43.46535437 38.52032409 41.18577944 C 44.55973714 36.90727453 42.11630241 H 45.52958099 37.36743455 41.86209491 H 44.33563987 37.22093313 43.14527912 NAME = C17H18N2OS:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H18N2OS/c1-11-8-9-15(13(3)10-11)18-17(21)19-16(20)14-7-5-4-6-12(14)2/h4-10H,1-3H3,(H2,18,19,20,21) # SMILES : S=C(Nc1ccc(cc1C)C)NC(=O)c1ccccc1C # Smarts: Unknown # Reference code: SIYVAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.06026972 32.24687765 24.80827015 H 30.59521916 31.45571064 25.40848933 H 32.08774775 30.51706876 25.18267776 C 32.10358854 31.80688959 26.92106615 C 31.29480196 32.59811578 27.74470777 H 30.33609755 32.95327521 27.36014459 C 31.65202218 32.94771758 29.05157052 C 30.73663258 33.78359749 29.89901230 H 29.74176457 33.85593139 29.44432574 H 31.13943914 34.80084861 30.01740577 H 30.62644465 33.36421464 30.90837612 H 33.96040695 32.48509755 38.13572368 S 33.96598950 35.34182772 30.45253693 O 33.85062134 31.73075438 33.27725634 N 34.17708276 33.92225461 32.66725596 H 34.49054511 34.83761635 32.97407846 N 33.30859487 32.75028583 30.87120216 H 33.35153705 31.98484798 31.56434026 C 34.10933354 32.65701210 35.99388624 H 33.23725657 32.03631276 35.79178434 C 34.51915748 32.90263830 37.29893651 C 35.65671273 33.67982513 37.52185723 H 35.99854348 33.87519063 38.53821206 C 36.37119375 34.19207403 36.44141098 H 37.27914201 34.76881799 36.62381933 C 35.96956388 33.97573664 35.11540358 C 34.80534137 33.20228980 34.90391790 C 36.82452516 34.53090407 34.00122507 H 36.44310281 35.48909467 33.61350345 H 36.90083444 33.84667100 33.14749197 H 37.83874366 34.72571206 34.36938837 C 34.25098685 32.86815542 33.55397035 C 33.78574269 33.92815840 31.31456438 C 32.88960548 32.48255187 29.53260395 C 33.70496355 31.67785436 28.73444645 H 34.65450906 31.32570085 29.13732009 C 33.31703951 31.34155394 27.44096465 H 33.96704742 30.71468264 26.82911945 NAME = C14H28N2O3Si:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C14H28N2O3Si/c1-10(19-20(7,8)14(3,4)5)12(9-15)13(18-6)16-11(2)17/h10,12-13H,1-8H3,(H,16,17)/t10-,12-,13-/m1/s1 # SMILES : CO[C@H]([C@@H]([C@H](O[Si](C(C)(C)C)(C)C)C)C#N)NC(=O)C # Smarts: Unknown # Reference code: NATMOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.44252933 51.94526636 64.41722546 C 51.09265259 52.40076691 65.00225281 C 52.25037852 50.61942587 63.65590354 H 52.23901183 50.59769478 67.51837747 H 53.02754923 49.36422265 66.49911676 H 53.93114813 50.16538972 67.79475593 H 50.66616894 51.65598089 65.68959398 H 51.17649473 53.35288641 65.54593576 H 51.79529808 49.84407844 64.28766509 H 51.58663093 50.76893006 62.78787626 H 53.20396732 50.22271392 63.28505220 H 50.35843962 52.55328783 64.19373506 C 58.84450690 48.53342946 62.06753398 C 56.08158334 50.75429547 61.69444920 O 56.87264069 51.69154838 61.63481598 C 54.87198339 50.65801121 60.78704889 H 59.47251970 47.63698452 62.04391102 H 58.15711740 48.51666937 61.20700806 H 59.47935117 49.43251921 61.99537461 H 55.20587572 50.76910597 59.74853265 H 54.31513244 49.71894620 60.89049998 H 54.19674352 51.49392499 61.00773020 Si 53.70127311 51.67661712 65.82262901 O 55.09694867 51.22566846 65.00258048 C 56.33441260 50.89520921 65.60239863 C 57.32488843 52.04764603 65.44637868 C 56.86824464 49.56044867 64.99418630 C 55.87261470 48.50508144 65.15795644 N 55.04188000 47.69768830 65.25390686 C 57.32352218 49.64236608 63.51678536 O 58.14029168 48.49794715 63.30734815 N 56.23104847 49.71405576 62.58158514 C 54.02869400 53.25323051 66.79762305 C 52.97829782 53.02414198 63.45599417 H 56.19908569 50.68644234 66.68042520 H 56.98482376 52.90326409 66.04213161 H 58.32917752 51.76870594 65.79523780 H 57.38430070 52.37009950 64.39929427 H 57.76314129 49.26860630 65.56549978 H 57.90485735 50.56424663 63.35986955 H 55.50859001 49.00342384 62.64214856 H 54.79009670 53.07906261 67.57169690 H 54.38360290 54.06594642 66.15044642 H 53.11905964 53.59601668 67.31014118 H 53.04970818 54.00733255 63.94275391 H 53.97589105 52.77434503 63.07033392 H 52.29973879 53.13815161 62.59378449 NAME = C18H25NO4S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H25NO4S/c1-16(2)12-23-17(3,4)19(16)15(21)24-18(5,14(20)22-6)13-10-8-7-9-11-13/h7-11H,12H2,1-6H3/t18-/m1/s1 # SMILES : COC(=O)[C@@](c1ccccc1)(SC(=O)N1C(C)(C)COC1(C)C)C # Smarts: Unknown # Reference code: NAXGOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.08242278 54.80025458 39.11036044 H 49.25069455 55.14861511 43.28948676 C 48.77428501 52.80345944 40.80550054 H 48.88170892 51.93690640 41.46890783 H 48.22930105 52.48130815 39.90745854 H 48.17618513 53.56471882 41.32202876 H 48.88244273 52.67102225 46.08067896 C 52.26082557 50.71827321 43.94777298 C 53.77480777 50.90997320 43.82659660 H 54.16160994 50.34426256 42.97132007 H 54.27951918 50.58643861 44.74486609 C 51.83084390 49.24681726 44.09670129 C 50.47058115 48.89546410 44.10200391 H 49.71704373 49.67145571 43.97930930 C 50.07650084 47.56934092 44.26217433 C 51.03200439 46.56383087 44.42243673 H 50.72360753 45.52595675 44.54716119 C 52.38383949 46.90141595 44.42182590 H 53.14203997 46.12850157 44.54808835 C 52.78004426 48.23055177 44.26036290 H 53.84111494 48.46840804 44.26754221 C 51.75971715 51.48118630 45.19958325 H 53.99528095 51.97184834 43.68281376 S 51.43659942 51.27578165 42.38235106 O 50.44697741 51.79579025 45.13594075 C 51.55587870 53.07909151 42.56138055 O 52.16805975 53.57406665 43.50553983 N 50.90707272 53.82099951 41.61925545 C 50.80480330 55.31451929 41.79638870 O 49.86635042 55.68449715 40.77757553 C 49.98913353 54.74419124 39.72483309 H 50.86642698 54.95955262 39.08672908 C 50.14834445 53.37575793 40.41597564 C 52.15909374 55.98834677 41.55787459 H 52.88742054 55.65483900 42.30510206 H 52.04116132 57.07659379 41.63285433 H 52.54595167 55.74502400 40.56044867 C 50.17214440 55.71929298 43.12373296 H 50.85856372 55.54824362 43.95754704 H 49.91853753 56.78566889 43.07456051 C 50.92460575 52.43271163 39.48889839 H 50.43870704 52.42757988 38.50251995 H 50.94301508 51.39929618 39.85068616 H 51.96001677 52.77255243 39.36107646 O 52.46115718 51.68920863 46.16438584 C 49.94567133 52.51076078 46.28063895 H 50.46811889 53.47032376 46.38190180 H 50.08458170 51.92500896 47.19755896 NAME = C19H19NO3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H19NO3/c1-22-17-10-13-7-8-20-16(15(13)11-18(17)23-2)9-12-5-3-4-6-14(12)19(20)21/h3-6,10-11,16H,7-9H2,1-2H3/t16-/m0/s1 # SMILES : COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccccc2C1=O # Smarts: Unknown # Reference code: NEFVOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.11684857 28.24682460 22.48165899 H 29.30119178 27.21289244 22.81721916 H 28.16572370 28.23712786 21.92920736 C 28.99557331 29.15219636 23.70129352 H 28.67558371 30.16278103 23.38983774 H 28.27170520 28.77935725 24.43314876 C 30.13276497 28.11998135 17.40308435 H 30.10153944 27.08616636 17.78341883 H 30.34764902 28.10510622 16.33008819 H 29.15471776 28.59893503 17.57205722 O 33.14008756 30.25525988 19.00446456 O 31.18963425 28.86422870 17.99703665 C 32.27377228 29.98496352 21.27531628 H 33.08468285 30.57466644 21.70082338 C 32.23003595 29.77859145 19.90178574 C 31.16203281 29.02257820 19.35046811 C 30.17884692 28.52639197 20.19927046 C 30.22794776 28.73529168 21.58855329 N 30.27908519 29.22248478 24.38576010 C 32.69596497 28.95411631 24.15941465 H 32.60331982 27.88227105 23.91381647 H 33.59180363 29.32219009 23.64274328 C 31.45138432 29.67683293 23.62418996 H 31.58860357 30.76446818 23.79722022 C 31.28996049 29.45650699 22.13111382 C 34.22041847 31.02593377 19.51434999 H 34.82259362 31.30497615 18.64412965 H 34.84083821 30.44208590 20.21396580 O 29.28295638 28.89531995 26.42200232 C 30.30293010 29.10333916 25.75891025 C 31.64609093 29.22521567 26.40414145 C 31.71317161 29.38261627 27.79290467 H 30.77843569 29.42833456 28.35041307 C 32.94874263 29.46908794 28.42788187 H 32.99995829 29.59690709 29.50893056 C 34.12381404 29.38979834 27.67475675 H 35.09395439 29.45771442 28.16751878 C 34.05931618 29.22634992 26.29078866 H 34.97829282 29.16314489 25.70538458 C 32.82333016 29.14496365 25.64353251 H 33.86552290 31.93923685 20.01921627 NAME = C12H7Br3O:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H # SMILES : Brc1ccc(cc1)Oc1ccc(cc1Br)Br # Smarts: Unknown # Reference code: PUYZUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 126, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 59.21410831 59.10529807 57.57876215 C 61.10834242 58.57696087 58.47146644 H 60.75041998 57.64826041 58.91435847 Br 59.60477024 61.68928111 56.15749960 C 60.75501493 60.56609545 57.17632059 Br 64.32345998 58.55469675 65.28670957 O 63.28200331 58.06389749 59.33452567 C 63.47547612 58.23812998 60.69394490 C 62.83343205 59.22177348 61.44780596 C 63.08909768 59.31490315 62.81736506 C 63.97819052 58.42669915 63.41559950 C 64.62169140 57.44295480 62.66306503 H 65.31706932 56.75389844 63.13835124 C 64.36926372 57.35027178 61.29785619 H 64.86178129 56.59446089 60.68803843 C 62.44419136 58.93164900 58.66501341 Br 64.74188633 60.61380917 58.33400601 H 62.13966574 59.91720340 60.97879010 H 62.59367352 60.08094705 63.41070178 C 62.92835048 60.11809808 58.09657525 C 62.08572673 60.94229393 57.34981596 H 62.46876276 61.85963927 56.90974357 NAME = C15H19NO5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H19NO5/c1-8-7-9-5-4-6-16-13(18)21-15(8)12(20-3)10(19-2)11(17)14(9,15)16/h8-9H,4-7H2,1-3H3/t8-,9-,14+,15-/m0/s1 # SMILES : COC1=C(OC)[C@@]23[C@]4(C1=O)[C@@H](CCCN4C(=O)O2)C[C@@H]3C # Smarts: Unknown # Reference code: NEJJER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.93676061 24.18070550 27.78186101 H 25.04485825 23.90595913 29.30070651 C 25.52223774 26.00795392 28.89774875 H 24.62562047 26.23162940 28.30213603 H 25.28361140 26.27171349 29.93993932 H 29.99286027 21.69018124 26.82353592 O 28.30644708 24.01557489 31.40156622 O 31.26117806 23.36280294 30.72786654 O 31.19490551 22.95731818 27.98908834 O 28.72510681 24.37903467 26.85925112 O 26.17312914 23.21653796 31.43348237 N 27.06778748 24.22850859 29.53666392 C 29.14858582 24.74284496 30.46245432 C 30.27374005 23.86839671 29.97998005 C 30.22232158 23.64573735 28.62410860 C 29.05784085 24.30992270 28.04077200 C 28.27999047 24.95882618 29.19710341 C 27.06666648 23.76507767 30.82936136 C 31.17067592 23.43837206 32.16401147 C 30.87404447 22.33943069 26.72646084 H 32.03527945 22.87993985 32.53285259 H 31.23403688 24.47797588 32.51350235 H 30.23950730 22.98360217 32.52066636 H 31.75137413 21.73375601 26.47871392 H 30.69004148 23.08648680 25.94663355 C 28.04750926 26.48216751 29.05145036 C 26.70916952 26.83112719 28.37959264 C 28.26944634 26.99442604 30.48811731 C 29.45583202 26.16057092 31.02716496 C 30.81163485 26.72433230 30.58521842 H 28.84999628 26.87928566 28.41138297 H 26.81587649 26.65500878 27.29846362 H 26.51192241 27.90654195 28.50471795 H 28.46912143 28.07425380 30.51952301 H 27.37588756 26.81387647 31.10447194 H 29.42726313 26.10268983 32.12421980 H 30.94039984 27.73919755 30.98355922 H 31.65256028 26.11761750 30.94506543 H 30.90161753 26.78114442 29.49211900 NAME = C20H16N3P:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H16N3P/c21-19-20(23-18-14-8-7-13-17(18)22-19)24(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H2,21,22) # SMILES : Nc1nc2ccccc2nc1P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: NEKHAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.52858926 36.26516521 33.34791472 H 24.05750797 32.97596469 31.27654801 P 27.30690414 33.12909460 33.69422198 N 24.89626015 33.17873434 31.80923208 H 25.57522025 32.42942885 31.90061373 H 29.40591823 32.21686515 31.97891414 C 28.53341322 33.12926876 37.58598386 H 28.27212705 32.56424588 38.48088971 C 27.89913870 32.84597796 36.37766809 H 27.14674449 32.05709639 36.32994525 C 28.76381433 35.90564232 30.96577476 H 28.57487256 36.94010597 30.67819982 C 29.75885338 35.17002703 30.31942327 H 30.34736390 35.62753331 29.52416997 C 29.99499030 33.84490242 30.69127789 H 30.76900918 33.26466079 30.18874061 N 23.61324736 34.73113140 32.93551818 C 24.73635019 34.03778086 32.86356606 C 25.80497274 34.20355479 33.83516208 N 25.68017348 35.04028963 34.83921818 C 24.52739733 35.76653687 34.93616056 C 24.36736883 36.68045641 36.00224646 H 25.17977152 36.76980713 36.72334747 C 23.21048554 37.42704771 36.10367288 H 23.08489921 38.13340701 36.92384051 C 22.18249615 37.27851858 35.14404429 C 22.31324688 36.39092248 34.09362469 C 23.48879875 35.61423069 33.96392552 C 28.23732273 33.99215515 32.36350852 C 28.01051342 35.32397451 31.98606902 H 27.24732425 35.91159148 32.49559225 C 29.23148899 33.25720140 31.69947701 C 28.21624798 33.57194268 35.22035288 C 29.19557160 34.57025163 35.28607778 H 29.45475977 35.13969376 34.39429314 C 29.84064290 34.84157700 36.49318096 H 30.60314596 35.61985691 36.53381504 C 29.50890718 34.12676284 37.64526590 H 30.01318146 34.34292418 38.58718222 NAME = C18H23NO5(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H23NO5/c1-4-22-17(20)14-12-10-24-13-9-7-6-8-11(13)15(12)19(3)16(14)18(21)23-5-2/h6-9,12,14-16H,4-5,10H2,1-3H3/t12-,14-,15-,16+/m1/s1 # SMILES : CCOC(=O)[C@H]1N(C)[C@H]2[C@@H]([C@H]1C(=O)OCC)COc1c2cccc1 # Smarts: Unknown # Reference code: NELDOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.97786980 29.90916032 18.89844396 C 26.91789513 29.78870740 20.80034419 H 27.54596770 28.99449893 21.22359720 H 26.01949527 29.32321693 20.37372318 H 26.60493123 30.45231982 21.61693387 H 31.38614980 30.27416919 18.67894692 O 29.50450218 35.76031619 19.07316168 O 28.61321140 34.42191823 20.67726037 O 29.19071680 32.32974288 18.42943856 O 28.83419467 31.14719635 20.33544985 H 31.74147412 35.09388933 18.44637505 C 30.89892789 34.10927493 20.20538255 C 30.74738456 32.56231762 20.30538744 H 31.55406523 32.80969703 17.73869682 C 29.62005090 34.86585659 19.88134537 C 27.30122129 34.98539456 20.41423296 H 27.08777387 34.87343210 19.34224573 H 27.32708059 36.06062920 20.64081383 C 26.30726595 34.24176023 21.27975794 H 26.30111534 33.17016823 21.04207566 H 25.29718863 34.63650277 21.10806097 C 29.50405174 32.04186373 19.56999140 H 27.04630756 31.36333186 19.29267539 H 26.54313641 34.35648756 22.34546315 H 33.19939084 31.11679078 16.78307444 H 35.44513984 30.94332552 15.74790754 C 32.06553642 30.64160714 19.47674417 H 31.81283362 30.11850267 20.40844011 H 33.09125611 30.36837830 19.20331378 O 34.44716546 34.87590052 19.07556375 N 31.99171963 32.07429090 19.70038028 C 33.29893724 34.79459116 19.92653116 H 33.17822795 35.80130638 20.34652460 H 33.51738847 34.08754554 20.74615357 C 32.03735774 34.34741878 19.19337263 H 31.19848180 34.46916109 21.20368767 H 30.68618564 32.22046785 21.34685011 C 32.28179992 32.97120605 18.55779154 C 33.66884170 32.84059383 17.97856120 C 33.97755957 31.83261973 17.05354275 C 35.23176470 31.74155799 16.45756533 C 36.20524695 32.69862423 16.76321419 H 37.18994296 32.64774583 16.29844581 C 35.91848410 33.72853231 17.65028648 H 36.65328326 34.49691994 17.88777764 C 34.65759467 33.80077781 18.25851297 NAME = C17H28O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H28O3/c1-10(2)13-7-6-11(3)14-8-9-17(14,5)16(19)15(13)20-12(4)18/h10,13-16,19H,3,6-9H2,1-2,4-5H3/t13-,14-,15+,16-,17-/m0/s1 # SMILES : CC(=O)O[C@@H]1[C@@H](CCC(=C)[C@H]2[C@]([C@H]1O)(C)CC2)C(C)C # Smarts: Unknown # Reference code: NEMJEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.12164769 25.04009701 32.46117760 C 38.13821170 24.07690155 31.54051597 H 37.97864639 23.23561791 32.22067456 H 39.17804570 24.41896027 31.58108240 H 37.94007149 23.73683630 30.51409094 C 37.17397370 25.18744413 31.87590948 C 36.81646852 27.57954074 31.56091870 H 35.95091735 27.29831960 32.17094651 C 37.67594258 28.57015402 32.36247094 H 38.65215828 28.67792640 31.85826747 C 37.60938504 28.40334538 29.28136885 H 38.52002654 27.95738247 29.70405374 H 37.49181589 27.93395436 28.29569128 C 36.38599302 28.06157762 30.16801472 H 35.82639256 28.99473228 30.34833908 C 35.37007323 27.12000190 29.46560036 H 35.89276695 26.17918530 29.21545039 C 34.86446855 27.74802520 28.15722073 H 34.31898516 28.68170773 28.36474777 H 34.16932986 27.06792118 27.64701174 H 35.66831213 27.98484324 27.44898777 C 34.15944490 26.78278155 30.34773056 H 33.43086272 26.18860257 29.77916287 H 33.64512766 27.70200977 30.67024836 H 34.42532397 26.20667262 31.24056145 O 37.88730441 28.06489607 33.69115128 H 38.35429578 27.21940221 33.60808008 C 37.07534491 29.97121332 32.52688733 C 37.27548034 31.01814864 31.32986574 H 36.32758286 31.24313534 30.81708403 C 38.30883715 30.68169161 30.27850544 C 39.60052704 31.03296479 30.37429760 C 35.62473430 29.93924718 33.01889761 H 34.93367982 29.52145635 32.27390357 H 35.27065995 30.95071452 33.25935246 C 37.68751233 32.06077117 32.40441142 H 38.53068841 32.71618207 32.15818869 H 36.84056775 32.69775382 32.68768313 C 37.84086926 29.91016407 29.06087335 H 38.59250027 30.03289789 28.26800171 H 36.90593718 30.35693255 28.68140217 H 35.54875835 29.33254737 33.93116263 C 37.93577557 30.91985504 33.41410675 H 37.59474300 31.05580992 34.44742173 H 38.98662752 30.60523846 33.43770704 H 40.00377545 31.58085949 31.22464846 H 40.30851028 30.77421035 29.58620128 NAME = C16H24N2O4S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C16H24N2O4S/c1-9(2)7-17-15(19)13-11-12(22-6-5-21-11)14(23-13)16(20)18-8-10(3)4/h9-10H,5-8H2,1-4H3,(H,17,19)(H,18,20) # SMILES : CC(CNC(=O)c1sc(c2c1OCCO2)C(=O)NCC(C)C)C # Smarts: Unknown # Reference code: NENKAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.96080144 30.35285541 28.17337699 H 38.72960417 32.76723233 29.61006263 H 38.06275276 31.11976321 29.60952994 H 41.67418979 32.06935146 28.80374449 H 40.71515397 33.33118410 28.01582299 H 39.12131646 31.41914170 26.07458625 H 38.35881839 32.71125966 27.01925360 H 37.77369144 31.04072016 27.16635844 H 41.43422889 32.02416333 27.04597040 O 41.11673590 29.46319953 32.40874551 O 40.25339424 33.58885585 31.25376047 C 41.55623665 30.61942197 33.01096960 C 40.40110679 32.38113065 31.45808015 N 39.82059015 31.40465633 30.69452601 C 41.23783115 31.89673301 32.57837595 C 38.99458299 31.70316738 29.53908781 C 39.67684862 31.42114380 28.18557380 C 40.94710625 32.25664801 28.00296609 C 41.29158849 28.31509462 33.26057220 H 41.16157303 27.43668194 32.61751577 H 40.50921479 28.31559143 34.03719543 C 38.67606122 31.65805607 27.04969728 H 43.95051028 30.43652511 36.22127466 H 45.23199675 32.76723154 37.54618574 H 45.89884694 31.11976183 37.54671770 H 42.28741134 32.06935279 38.35250758 S 41.98079804 33.09083958 33.57812598 O 42.84486365 29.46319943 34.74750350 O 43.70820042 33.58885560 35.90249269 C 42.40536098 30.61942186 34.14528089 C 43.56048531 32.38113028 35.69817481 N 44.14100795 31.40465597 36.46172428 C 42.72376335 31.89673283 34.57787711 C 44.96701733 31.70316679 37.61716100 C 42.67001135 28.31509471 33.89567645 H 42.80002699 27.43668190 34.53873268 H 43.45238504 28.31559192 33.11905322 H 44.00079932 30.35285611 38.98287342 H 43.24644898 33.33118536 39.14042680 H 44.84028709 31.41914278 41.08166289 H 45.60278558 32.71125945 40.13699419 H 46.18791074 31.04071928 39.98988974 H 42.52737464 32.02416572 40.11028139 C 44.28475297 31.42114426 38.97067594 C 43.01449610 32.25664943 39.15328485 C 45.28554170 31.65805616 40.10655134 NAME = C23H17NO4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H17NO4/c25-23(14-9-11-15(12-10-14)24(26)27)28-21-13-20-16-5-1-3-7-18(16)22(21)19-8-4-2-6-17(19)20/h1-12,20-22H,13H2/t20-,21-,22+/m1/s1 # SMILES : O=C(c1ccc(cc1)N(=O)=O)O[C@@H]1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 # Smarts: Unknown # Reference code: NEQKOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.33160583 33.50687260 24.55686607 O 11.91957503 31.11294291 29.53927145 O 9.75705968 31.65460983 29.08413753 C 15.09092602 30.28315527 30.61984217 C 13.92873523 30.43501204 31.36934086 C 16.16357904 31.15575829 30.83172171 C 16.06365647 32.17624944 31.77926201 C 13.82643499 31.46181498 32.32198225 C 11.88136485 29.83122741 34.90401967 C 12.21213278 30.13103775 33.58611707 C 11.64370039 28.50119290 35.26768521 C 11.73070117 27.48339144 34.31650096 C 12.05736095 27.78423688 32.98989155 C 12.30147665 29.10607863 32.63024977 C 12.66753448 29.60712985 31.25005776 C 12.47848171 31.50453203 33.00848561 C 11.53537406 30.58865446 30.84035246 C 11.41394974 31.71980767 31.88829977 C 10.93244051 31.62589514 28.77037058 C 11.47629321 32.15790902 27.48246078 C 13.31739934 32.72308603 26.01666406 C 12.85427468 32.20891145 27.22324047 H 15.16431158 29.48888317 29.87531275 H 17.08126496 31.03723704 30.25572443 H 11.81045497 30.62632084 35.64785033 H 11.39004528 28.25914769 36.29965994 H 11.54502258 26.44982326 34.60787824 H 12.12550083 26.98960840 32.24532303 H 12.75836454 28.79723726 30.51613508 H 12.42014865 32.29579392 33.76601315 H 10.58534149 30.05531573 30.72020169 H 10.40639160 31.72931066 32.32015417 H 14.37867080 32.77915972 25.78706390 H 13.55732392 31.85018568 27.97243701 N 12.88024979 33.72454302 23.79270112 O 12.03806080 34.12003135 22.98527166 O 14.09882820 33.74762736 23.61202123 C 14.89096287 32.33511260 32.52536492 C 10.56366704 32.62685998 26.52793356 C 11.01583910 33.13861041 25.31733967 C 12.38909243 33.17774066 25.08235478 H 16.90350380 32.85207306 31.93984950 H 14.81211879 33.13585917 33.26241132 H 11.57824465 32.68843823 31.39957321 NAME = C23H16N2O6:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H16N2O6/c26-23(13-9-14(24(27)28)11-15(10-13)25(29)30)31-21-12-20-16-5-1-3-7-18(16)22(21)19-8-4-2-6-17(19)20/h1-11,20-22H,12H2/t20-,21-,22+/m1/s1 # SMILES : O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)O[C@@H]1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 # Smarts: Unknown # Reference code: NEQKUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.16253897 35.23341169 29.47300657 N 20.33378278 35.13876207 30.37690562 C 19.58252376 36.99198574 33.56371926 C 19.49932939 36.06039638 32.52480502 C 20.41781980 36.13158117 31.48361906 C 21.41592060 37.09825502 31.43258306 H 18.72658661 35.29463059 32.53365684 H 22.12289723 37.13934391 30.60848897 O 17.64981080 36.12468060 34.69840922 C 18.57811919 36.90849697 34.67468328 H 17.68935927 36.89818650 37.06872892 O 22.57004835 39.82845598 33.42007969 O 23.27833074 39.08152394 31.48945582 N 22.52507386 39.05886967 32.46126542 C 21.46895914 38.00969647 32.48070893 C 20.57504149 37.97878036 33.54532880 O 18.85503110 37.82278029 35.62291237 C 20.39735426 40.48194453 37.03388070 C 19.11849753 40.00072121 37.29632945 C 20.54962004 41.74231424 36.44697929 C 19.42719963 42.50673556 36.12301971 C 18.14113941 42.01818913 36.37733810 C 17.98854394 40.76538014 36.96441472 C 15.73886829 39.89875861 39.67005220 C 16.70219173 39.62241235 38.70474437 C 15.90077428 39.39688708 40.96598617 C 17.01475314 38.61978986 41.28774939 C 17.98092856 38.33638925 40.31663843 C 17.82358166 38.84241140 39.02994785 C 18.76931120 38.64214904 37.86655517 C 16.68327120 40.05645382 37.25535211 C 17.95081450 37.91762290 36.76224098 C 16.69230619 38.74402185 36.41048355 H 21.27334076 39.87903752 37.27797942 H 21.54798614 42.12444558 36.23618003 H 19.55316311 43.48802563 35.66590321 H 17.26457910 42.61285888 36.11520197 H 14.86645555 40.50407767 39.41922947 H 15.15307068 39.61518100 41.72830301 H 17.13390355 38.23342667 42.29972209 H 18.85263604 37.72988888 40.56708460 H 19.65479770 38.05437108 38.13730150 H 15.80910708 40.67363720 37.01418745 H 16.70097915 38.98837882 35.34080209 H 15.78767681 38.15826625 36.61163682 H 20.65130486 38.71680033 34.34019689 NAME = C23H17N3O3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C23H17N3O3/c27-26(28)22-14-8-7-13-21(22)23-16-15-20(29-23)17-24-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H/b24-17+ # SMILES : O=N(=O)c1ccccc1c1ccc(o1)/C=N/N(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: NEQVUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.83241271 28.54102308 36.73364856 H 32.75980184 29.07426284 36.92391064 C 31.39616173 28.29320952 35.43611953 H 32.00148712 28.64436757 34.59999698 C 30.20490711 27.60336677 35.19386744 H 29.87267525 27.41324507 34.17418321 C 29.44913791 27.16085034 36.27960168 H 28.51674958 26.62086907 36.11415345 C 29.86789900 27.40010758 37.58728509 H 29.26320948 27.04823108 38.42071740 C 30.75094341 27.83355085 40.26786692 C 29.78375065 28.63672316 40.87847592 H 29.58469127 29.62905019 40.47509325 C 29.08551416 28.15387496 41.98539069 H 28.32645979 28.77530776 42.45985617 C 29.35580930 26.87646505 42.48098771 H 28.80763131 26.50079515 43.34457686 C 30.32672496 26.07949765 41.87073613 H 30.53719330 25.08219105 42.25611412 C 31.02911607 26.55702754 40.76406905 H 31.78813319 25.94918521 40.27271208 C 33.08002620 29.28992475 40.50946747 H 32.59632038 28.93863076 41.42860935 N 31.49261680 28.33949028 39.14611324 N 32.62257428 29.05125301 39.31555694 C 36.31196072 31.99876055 37.73602231 H 35.32386594 31.58603668 37.54485047 C 36.99348500 32.66645263 36.72664181 H 36.53773277 32.75090002 35.74053945 C 38.24164019 33.24446707 36.97345721 H 38.77424956 33.78008456 36.18931702 C 34.27783046 30.05076805 40.69233277 C 34.94477088 30.42522910 41.84544022 H 34.64330828 30.19114613 42.86035300 C 36.08071286 31.16091979 41.43936089 H 36.82124001 31.60650057 42.09195297 C 36.05942584 31.20768698 40.05934490 C 36.85484653 31.84954907 39.03200100 C 38.80351764 33.12662629 38.24082303 H 39.77444490 33.56094078 38.47240245 C 38.13139329 32.41784639 39.23246070 O 39.07963332 31.11024928 40.89940285 O 39.25335781 33.28673012 41.06319774 N 38.86768220 32.25708846 40.50455120 O 34.94988767 30.52816198 39.60409004 NAME = C20H23NO:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H23NO/c22-19-15-9-3-8-14-18(19)20(16-10-4-1-5-11-16)21-17-12-6-2-7-13-17/h1-2,4-7,10-13,18,20-21H,3,8-9,14-15H2/t18-,20-/m0/s1 # SMILES : O=C1CCCCC[C@@H]1[C@H](c1ccccc1)Nc1ccccc1 # Smarts: Unknown # Reference code: NEQZAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.60228505 37.03984034 37.59969680 C 31.57477665 31.42131858 38.80104707 H 30.68344311 30.94280308 39.24406220 C 32.82997212 30.78219609 39.39844088 C 32.71826997 29.35781123 39.90698296 H 32.35205636 29.42831090 40.94652291 H 33.74148495 28.96222202 39.96078337 C 31.80326780 28.42338348 39.09492408 H 32.02715194 27.39419066 39.41010193 H 30.74714747 28.58934443 39.36192048 C 31.95713492 28.53252321 37.56723952 H 33.02617089 28.61788393 37.30776719 H 31.61269181 27.59142211 37.11314633 C 31.16722747 29.68222268 36.92068560 H 31.22381930 29.57772391 35.82638615 H 30.10110090 29.55722739 37.17869338 C 31.59860625 31.10836212 37.28193572 H 30.93320580 31.82416070 36.77970808 H 32.61246357 31.31031704 36.90177662 O 33.89622211 31.37529767 39.40732857 C 31.51484552 32.93352327 39.11843227 H 32.42455104 33.38633761 38.69800099 C 30.38450397 32.90198719 41.40237966 H 29.47569434 32.52625217 40.92778677 C 30.38986492 33.11781631 42.77981988 H 29.49727640 32.89919011 43.36639892 C 31.53288991 33.62069184 43.40484356 H 31.53732363 33.79525659 44.48067011 C 32.66574167 33.90479735 42.64172993 C 32.65573411 33.68464295 41.26388673 H 33.54761101 33.89194955 40.67184213 C 31.51779546 33.17891958 40.62718000 C 30.14534256 34.88668457 38.35585205 C 28.85906261 35.35201624 38.01660017 C 28.60785845 36.71041108 37.86297725 C 29.62811932 37.64872294 38.04605975 H 29.43044048 38.71313011 37.92850264 C 30.90126744 37.19538831 38.39075046 H 31.70960995 37.91023991 38.54769897 C 31.16593669 35.83545798 38.55090473 H 32.16770614 35.51893205 38.83320465 N 30.36452039 33.51479904 38.43838525 H 29.50791300 32.97558315 38.52321975 H 33.56164680 34.30157932 43.11949054 NAME = C20H21BrClNO4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H21BrClNO4/c1-3-26-19(24)17(20(25)27-4-2)18(15-7-5-6-8-16(15)22)23-14-11-9-13(21)10-12-14/h5-12,17-18,23H,3-4H2,1-2H3/t18-/m1/s1 # SMILES : CCOC(=O)C([C@@H](c1ccccc1Cl)Nc1ccc(cc1)Br)C(=O)OCC # Smarts: Unknown # Reference code: NESPUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.12568353 12.55257389 23.01214272 C 29.73709101 10.18412650 22.93404000 H 29.77796300 9.25334111 22.37115117 C 29.20979411 11.32746245 22.33479105 O 27.84751388 15.21102284 20.00621065 N 27.95523984 14.76754939 23.24416731 C 28.53942545 13.79819397 22.34604141 C 28.93852825 15.65567497 20.65960728 C 27.08681557 16.21444573 19.27575444 H 26.93116142 17.07738528 19.93672108 H 27.68960371 16.54955854 18.41971433 C 25.78627788 15.57182115 18.84810980 H 25.20482065 15.24374207 19.71908575 H 25.18295032 16.29800806 18.28747390 H 25.96479301 14.70367434 18.20094697 C 26.77436097 14.54231581 23.93043882 C 26.37455701 15.45723075 24.92580639 H 27.01523372 16.30998007 25.15603890 C 24.34837243 14.21587634 25.30938507 C 24.72356129 13.29251144 24.33865117 H 24.08367433 12.44083843 24.11453590 C 25.93034373 13.44907612 23.65709272 H 26.20965914 12.70163900 22.91653315 H 27.75626266 13.46182230 21.65276681 H 28.62436509 15.40700404 23.66777689 Br 22.69859708 13.99563346 26.24597729 C 25.17542441 15.29933551 25.60939181 H 24.88458802 16.01835052 26.37318738 C 30.12227198 11.45565169 24.94802670 H 30.47309073 11.51495854 25.97762167 C 30.19764668 10.25176412 24.24726714 H 30.60760982 9.35971373 24.71984509 O 30.69703076 15.58964942 23.31950604 O 31.90629947 14.91775674 21.51724449 O 29.35970669 16.79224895 20.61985652 C 29.58479539 14.50802344 21.44617137 C 30.77047319 15.06853390 22.22102598 C 33.10409863 15.53328177 22.07963446 H 33.92304636 14.91155603 21.69995060 H 33.05709933 15.44992491 23.17233228 C 33.22839749 16.97611141 21.62780206 H 32.39261284 17.57958886 22.00141206 H 34.16353586 17.40294897 22.01552886 H 33.24588673 17.04492435 20.53301479 C 29.58860949 12.58544164 24.33298541 H 29.51891207 13.52195808 24.88440870 H 29.95746858 13.77930514 20.71287559 NAME = C20H21NO3S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H21NO3S/c1-14(2)17(20(23)24-3)21(18(22)15-10-6-4-7-11-15)19(25)16-12-8-5-9-13-16/h4-14,17H,1-3H3/t17-/m0/s1 # SMILES : COC(=O)[C@@H](N(C(=S)c1ccccc1)C(=O)c1ccccc1)C(C)C # Smarts: Unknown # Reference code: NEVGIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.32750734 22.58977097 18.83818131 C 25.85042583 24.11871360 18.80391025 H 25.46354018 21.48537777 19.57817809 C 25.68291827 23.64019621 16.40161870 H 26.17723657 22.93206145 15.71585659 C 24.15422851 23.41872062 16.29030373 C 23.66351763 22.26104566 17.16629954 H 22.60928683 22.05129757 16.94151971 H 23.72074252 22.49278266 18.23696982 H 24.23558805 21.34089623 16.97915432 C 23.79155809 23.16682986 14.81938745 H 24.24847503 22.23217516 14.46027994 H 22.70323012 23.07084495 14.70861632 N 26.28955636 23.32173293 17.71049209 S 27.44259986 21.10602692 16.72948821 C 25.86639855 23.52739402 20.17397187 C 25.61377069 22.16933024 20.41233566 C 25.54320128 21.69161484 21.71888394 H 25.33408333 20.63720485 21.89724420 C 25.74151775 22.55913281 22.79417580 H 25.69673100 22.18081070 23.81533148 C 25.99239614 23.91395265 22.56044703 H 28.47114536 24.70560215 18.43050239 C 26.09971657 25.04846412 15.95288707 C 27.89277080 26.57808735 15.85422331 H 27.80058320 26.71146474 14.76953672 H 27.32828734 27.36908851 16.36339197 H 23.65711393 24.34443837 16.61405563 H 24.12093593 23.98925324 14.17409925 O 25.37139182 25.22334563 18.58754911 O 25.40084725 25.82109322 15.33723710 O 27.40458573 25.28159044 16.25108546 H 26.14722715 24.59350609 23.39809946 C 26.03936531 24.39904999 21.25735981 H 26.21572337 25.45513992 21.05855980 H 28.44487332 20.52242274 19.42059056 C 28.85002150 23.88014743 19.03163293 C 28.84770390 21.52107623 19.58322318 C 29.84641591 21.74273765 20.52415103 H 30.22645618 20.90981895 21.11521459 C 30.36357626 23.02858169 20.71251537 H 31.15209968 23.19799968 21.44553128 H 28.94404364 26.59790711 16.15545561 C 29.87044088 24.09201866 19.95587630 H 30.28161714 25.09304898 20.08525438 NAME = C15H13NSe:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H13NSe/c16-12-11-15(13-7-3-1-4-8-13)17-14-9-5-2-6-10-14/h1-10,15H,11H2/t15-/m1/s1 # SMILES : N#CC[C@H](c1ccccc1)[Se]c1ccccc1 # Smarts: Unknown # Reference code: SUPDAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.43436908 44.24309180 40.90961760 C 45.34061398 45.35646195 41.17414108 C 44.85683171 45.46187954 43.69690830 C 44.81480232 44.53609510 44.74741711 C 43.87113918 44.65516230 45.76656341 C 42.95546949 45.70798298 45.75176830 C 42.99054708 46.63933318 44.71238444 C 43.93362178 46.51828820 43.69328330 H 43.84851872 43.92075594 46.57143380 H 42.21501219 45.80163356 46.54577041 H 42.27866801 47.46435022 44.69363516 H 43.95281324 47.25854531 42.89243438 H 44.81455306 46.30317574 40.98700982 H 49.65241487 47.30315298 38.47352471 H 50.97725860 45.20692515 38.69255203 Se 47.24974120 46.76290835 42.88332869 C 45.88780792 45.30751402 42.61358744 C 48.48866943 46.23855105 41.49361591 C 48.63574905 47.04117093 40.35616741 C 49.53819137 46.67285524 39.35551641 C 50.28023105 45.49731514 39.47824418 C 50.12993620 44.69416485 40.61130044 C 49.24527794 45.06728554 41.62375750 H 46.42959573 44.36554305 42.75863599 H 45.52656429 43.70951001 44.75864616 H 48.04063805 47.94832078 40.25556740 H 50.71236370 43.77844866 40.71385770 H 49.14722646 44.45447162 42.51974863 H 46.17318421 45.30746353 40.45697660 NAME = C16H12OS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H12OS/c17-10-15-14-9-5-4-8-13(14)11-18-16(15)12-6-2-1-3-7-12/h1-10H,11H2 # SMILES : O=C[C]1[C](SCc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: SUPMOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.59671567 33.55807225 30.44474673 C 34.62919315 33.68570148 29.50464289 C 34.20260348 32.79075087 28.50529027 C 34.93685859 31.64197958 28.22332002 C 36.11036605 31.36805992 28.92914586 C 35.82351662 33.40912832 30.19379458 H 32.50070823 32.87003485 30.52064869 H 33.30064209 33.01883267 27.93809649 H 34.59564657 30.96151484 27.44358381 H 36.16130746 34.09738379 30.96778179 S 34.84253468 36.35450759 29.74282787 C 33.73324132 37.46656346 30.66343877 C 32.36329743 37.46859463 30.05439493 C 31.74062976 36.23016149 29.78730291 C 32.48678971 34.96830781 29.94546301 C 33.86085866 34.91764598 29.77502449 C 31.69519302 38.66676671 29.79674589 C 30.39450707 38.65975605 29.29442102 C 29.76434169 37.44088401 29.04227445 C 30.42682252 36.23932413 29.28313715 H 34.19809646 38.45903099 30.63241529 H 32.19608156 39.61330020 30.00636217 H 29.87673245 39.59984661 29.10537310 H 28.74813674 37.42180713 28.64874767 H 29.93157889 35.29387442 29.08186161 H 33.71589224 37.12006154 31.70848406 C 36.55105523 32.25494388 29.91372527 H 36.68356893 30.46790634 28.70812957 H 37.46457950 32.04445966 30.46944552 NAME = C15H20N2O3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H20N2O3/c1-11-10-14-4-2-3-9-16(14)15(20-11)12-5-7-13(8-6-12)17(18)19/h5-8,11,14-15H,2-4,9-10H2,1H3/t11-,14+,15+/m0/s1 # SMILES : C[C@H]1C[C@H]2CCCCN2[C@H](O1)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: NHPYOX10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.62121525 52.92059192 50.50211896 O 27.50385776 52.67077131 50.96029024 C 32.80619704 47.80888088 45.34492490 C 32.78657661 47.55847819 46.84084575 C 34.16696848 47.49952507 47.48132260 H 31.78456779 47.86529576 44.94914076 H 33.33526029 46.99742277 44.82790396 H 32.24762095 46.61125735 47.05296166 H 34.72578355 48.40918248 47.21073437 H 34.72712574 46.63327922 47.09789008 C 31.89787281 48.48090114 48.84068616 C 34.06500387 47.39960779 49.00260423 C 35.44479455 47.46927159 49.66271346 C 35.35637455 47.41487111 51.18795422 C 34.38072865 48.47931778 51.69193249 C 33.03775472 48.36810681 50.97639516 H 33.61079561 46.40915363 49.25457773 H 31.35644447 47.51991397 49.03645879 H 35.92843601 48.40884154 49.34986162 H 36.06210873 46.64444468 49.27607373 H 36.35051521 47.55093130 51.63747581 H 35.00456941 46.41737646 51.50117202 H 34.22112132 48.38511141 52.77586653 H 32.54968109 47.40431252 51.25253890 N 33.19816915 48.47330333 49.52055677 H 33.31655866 48.75499091 45.12017568 O 32.04375638 48.63521166 47.43900047 C 31.03672541 49.63755115 49.29883775 C 31.51552983 50.94768677 49.16697917 C 30.73049117 52.02619907 49.55681726 C 29.46127238 51.77697503 50.07951172 C 28.95954227 50.48559718 50.21679039 C 29.75897154 49.41672309 49.81879979 H 32.51305150 51.10671242 48.76091839 H 31.07751778 53.05274177 49.46609023 H 29.38671849 48.39647273 49.91613542 H 34.79530517 49.48340608 51.51107967 H 32.36709634 49.16976849 51.31030643 O 29.09057192 54.05323376 50.37106161 NAME = C18H15Br2N3O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H15Br2N3O3/c1-2-26-18(25)16(22-21)17(24)23(11-12-6-4-3-5-7-12)15-9-13(19)8-14(20)10-15/h3-10H,2,11H2,1H3 # SMILES : CCOC(=O)[C](C(=O)N(c1cc(Br)cc(c1)Br)Cc1ccccc1)[N][N] # Smarts: Unknown # Reference code: NIBPUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 122, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 22.66024666 9.06157151 13.91297686 C 23.94848924 4.31985320 16.70254695 C 24.18258771 8.03469799 16.09409932 C 22.94939477 8.55821927 15.72663905 H 25.99707385 5.87770741 16.13416511 H 23.93102504 4.75647613 15.70256035 H 24.98769327 7.94495748 15.36986079 H 20.96407353 9.16940628 16.34545201 Br 20.77238372 8.60111805 19.25607649 O 27.15386195 6.76844203 19.50382828 O 26.06347680 10.10265265 17.29328242 N 25.62983061 7.08472617 17.81352793 N 26.31575444 9.10496376 20.64351535 N 26.46574573 9.25140406 21.75760054 C 25.98068613 10.10263519 18.50663660 C 26.13934784 8.90886448 19.35364166 C 26.35660729 7.49492169 18.91297247 C 25.95374402 5.76540838 17.22575970 C 24.94101450 4.71163245 17.60739583 C 24.94944700 4.15382219 18.89363585 C 23.98177931 3.22035570 19.26219639 C 22.99414015 2.83428633 18.35225188 C 22.97969661 3.38468262 17.07048320 C 24.39112589 7.67151120 17.42852241 C 21.91942914 8.74976381 16.64853619 C 22.15815110 8.37734828 17.96949174 C 23.36993350 7.82332622 18.37250043 H 26.95348816 5.50781554 17.59116149 H 25.71951955 4.45986961 19.60264751 H 23.99954999 2.78910869 20.26322653 H 22.23833613 2.10460088 18.64253514 H 23.51771977 7.49189923 19.39726637 O 25.74800701 11.20538123 19.26555087 C 25.37932495 13.55192215 19.54119936 C 25.62978243 12.45480627 18.53072621 H 25.28189275 14.51433234 19.02174612 H 26.20859054 13.63164938 20.25551610 H 24.45356027 13.37084410 20.10184720 H 24.80644692 12.35694038 17.80968462 H 26.55611519 12.61546588 17.96160675 NAME = C19H18O4(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H18O4/c1-13(14-7-6-10-16(11-14)22-2)17-18(20)23-12-19(17,21)15-8-4-3-5-9-15/h3-11,21H,12H2,1-2H3/b17-13-/t19-/m0/s1 # SMILES : COc1cccc(c1)/C(=C\1/C(=O)OC[C@]1(O)c1ccccc1)/C # Smarts: Unknown # Reference code: NIJFAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.45258384 21.51020669 17.30707599 O 12.07770504 18.84293200 17.73602318 H 11.40532627 18.14371237 17.80220156 C 11.74335768 21.99011587 17.36017513 C 10.27766904 20.42611793 18.22868539 H 9.69614369 19.64040926 17.72772793 H 9.71242613 20.78823312 19.09810415 C 11.68902742 19.90991156 18.62111855 C 12.54860461 21.11132946 18.25194901 C 13.82269358 21.35389080 18.64465349 C 14.58728510 22.59551028 18.29310060 C 14.57850322 20.36678077 19.46553911 H 14.88710544 18.99791879 17.83016925 H 14.40383299 21.53550022 21.26570906 C 11.74733160 19.50506041 20.09313605 C 12.22850769 18.25250824 20.48289586 H 12.58175193 17.55711142 19.72407934 C 12.32648596 17.91489763 21.83359171 H 12.72761284 16.94181787 22.11597482 C 11.93427996 18.82186669 22.81631633 H 12.01648151 18.55989941 23.87091396 C 11.44255627 20.07318266 22.43715682 H 11.13251480 20.79271630 23.19552983 C 11.35158082 20.41073456 21.08886329 H 10.99713864 21.40507318 20.81345004 H 14.11112620 21.05887242 23.49242638 H 13.98155514 23.33090071 17.75953777 H 15.00950369 23.03575763 19.20932786 O 15.71431612 19.82630631 22.94967964 H 15.45141743 22.32128925 17.66794509 C 15.07765522 19.19897613 18.88203028 C 15.79217899 18.28959957 19.66696947 H 16.18563144 17.37920384 19.21461155 C 15.99222376 18.52097200 21.02137796 H 16.52840381 17.80995362 21.64845704 C 15.49251292 19.69334697 21.60802985 C 14.81235187 20.62923249 20.82467737 C 15.20567497 20.99157509 23.59173767 H 15.66800132 21.90828785 23.19150902 H 15.46995048 20.88748143 24.64871577 NAME = C15H25NO2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H25NO2/c1-11(14-8-6-5-7-9-14)16(4)12(2)15(10-17)13(3)18/h5-9,11-13,15,17-18H,10H2,1-4H3/t11-,12-,13+,15-/m1/s1 # SMILES : OC[C@H]([C@H](N([C@@H](c1ccccc1)C)C)C)[C@@H](O)C # Smarts: Unknown # Reference code: NIJKAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.39466368 35.15717922 38.60490644 C 41.24058086 34.23273400 39.49583138 C 41.05488701 34.57607958 41.00195324 N 41.75280511 33.57146844 41.86067367 C 42.15515876 34.06269776 43.20286571 C 43.04937130 33.03898903 43.89004701 H 41.57731740 36.72153634 38.48563295 C 42.86927761 35.42104152 43.15821340 C 41.02677406 32.30145594 41.97203507 C 39.59745198 34.82883892 41.41796005 C 42.74138042 34.25143593 39.09368966 C 42.99744982 33.97265091 37.61585493 H 40.51257467 34.86256413 37.54964458 H 39.33017416 35.04268466 38.84329541 H 40.86778126 33.21080583 39.29958922 H 41.59745637 35.51758952 41.14737082 H 41.25519433 34.17442415 43.84437055 H 43.30726764 35.62248262 44.14325884 H 42.18790890 36.24828777 42.92479488 H 41.68708601 31.53776286 42.39753368 H 40.71742079 31.95958592 40.97825247 H 40.12918502 32.37048313 42.61504915 H 39.52066728 34.94004746 42.50845752 H 39.22529748 35.75917459 40.97372787 H 38.92466953 34.01307191 41.11876500 H 43.13319215 35.26894259 39.32677334 H 43.04888627 33.26585430 40.72516540 H 42.64570732 34.78103467 36.96065490 H 42.51702099 33.03380395 37.30580189 C 42.70306188 32.54124180 45.15006758 H 41.76971992 32.86693809 45.61332400 C 44.24706084 32.60745144 43.30221348 C 45.07091817 31.69638035 43.96160952 O 43.49137966 33.28991366 39.83032917 H 44.53658379 32.97608873 42.31741760 H 45.99601709 31.36678542 43.48835175 H 43.68473009 35.41715784 42.42163447 H 44.07848154 33.86257416 37.46424575 C 44.71616005 31.20628669 45.22089064 C 43.52868813 31.63270443 45.81534738 H 45.36187119 30.49362407 45.73388818 H 43.23978662 31.25395582 46.79595642 NAME = C22H15BrN2O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C22H15BrN2O/c23-16-12-10-15(11-13-16)22(26)19-20(24)17-8-4-5-9-18(17)25-21(19)14-6-2-1-3-7-14/h1-13H,(H2,24,25) # SMILES : Brc1ccc(cc1)C(=O)c1c(nc2c(c1N)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: NILZEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.70043322 43.19505364 41.87982851 C 54.58650097 42.74484194 40.38605530 H 55.59331983 43.00786910 40.06390385 C 52.96605393 48.15524688 42.61802272 H 53.11382467 47.46961890 41.78437458 C 56.18962337 46.81965128 42.87654380 H 56.24187768 46.64232670 41.80333502 C 52.86085175 45.17694956 43.31851142 C 54.24331425 45.25510580 42.92941173 C 52.11752098 44.04509975 42.88678783 N 54.78748724 44.48024299 42.00627295 C 52.02427953 42.09723508 41.30117896 H 51.03092798 41.80926489 41.64844043 C 52.15530677 46.23320231 44.06603771 C 55.18916095 46.17198801 43.61584758 C 54.01776824 43.51095922 41.43274660 C 53.89148011 41.69719079 39.81739564 H 54.34328175 41.11507684 39.01419775 C 53.22400750 49.51149477 42.43603835 C 55.13315785 46.37354336 45.00264182 H 54.38448807 45.84758965 45.59542538 C 52.29812835 48.57578424 44.90032703 H 51.92248962 48.19879131 45.85075014 C 52.60361198 41.36240678 40.28405454 H 52.06655937 40.52168298 39.84635067 C 57.01237674 47.88903500 44.88295410 H 57.71449728 48.56331913 45.37315956 C 57.08653964 47.67981556 43.50305232 H 57.84652995 48.19318157 42.91386396 C 56.03993252 47.22475018 45.63159254 C 52.51035392 47.67090271 43.85119797 O 51.18678772 45.97773058 44.80823480 N 50.88553317 43.79847577 43.37292691 H 50.54300900 44.43835244 44.09520180 H 55.98816360 47.36733743 46.71089772 Br 53.42130438 52.23500728 43.27935977 C 53.03750831 50.38385394 43.50704023 H 53.57090274 49.88562050 41.47499450 C 52.57338604 49.92935760 44.74274276 H 52.43150725 50.62624279 45.56647910 NAME = C16H6F14Si:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H6F14Si/c17-13(18,19)7-3-1-4-8(14(20,21)22)11(7)31(29,30)12-9(15(23,24)25)5-2-6-10(12)16(26,27)28/h1-6H # SMILES : FC(c1cccc(c1[Si](c1c(cccc1C(F)(F)F)C(F)(F)F)(F)F)C(F)(F)F)(F)F # Smarts: Unknown # Reference code: TAFVOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.68580243 14.67928002 23.16619325 H 4.86697409 15.07686453 22.56879733 C 7.00464685 14.91603283 22.79810892 H 7.22390240 15.47434812 21.89135883 C 9.45464696 14.68099716 23.00916051 F 10.24280387 13.58249044 23.12229378 F 9.40677331 14.97989964 21.68201012 Si 9.23898319 13.23960335 25.98436853 F 9.56353153 11.70856160 25.66867887 F 10.60132959 14.02869025 25.71907019 C 8.82740249 13.57333148 27.82335128 C 8.17415963 14.76185751 28.22941091 C 7.70268527 14.94066993 29.53475498 H 7.19644172 15.86792835 29.79599010 C 7.88834270 13.95464197 30.49009893 H 7.50539935 14.08479332 31.50096742 C 8.61578978 12.81936118 30.15417549 H 8.83291280 12.06938008 30.91073073 C 9.09189760 12.63436960 28.85484110 C 7.94084576 15.95590891 27.32086123 F 8.78844217 15.98664835 26.26235284 F 6.67385179 15.99481457 26.82222166 F 8.12311074 17.12224293 27.99335476 C 9.94955771 11.39304930 28.64120185 F 11.03915054 11.66646767 27.88047497 F 10.42199465 10.90921368 29.82257394 C 7.83408404 13.70468605 24.77064702 C 6.48169079 13.39711820 25.05473796 C 5.42920693 13.88758049 24.27376149 H 4.40509667 13.63250834 24.53919226 C 8.06057865 14.42822014 23.57027818 C 6.03591049 12.50181068 26.19726381 F 7.01571649 11.66823720 26.62727969 F 4.99711418 11.71170367 25.81983138 F 5.60640311 13.20886202 27.27940928 F 10.08433779 15.71924447 23.61096123 NAME = C23H21N3O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H21N3O2/c1-24-22(27)25-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)26(25)23(24)28/h2-9,18-19H,10-13H2,1H3/t18-,19+ # SMILES : Cn1c(=O)n2n(c1=O)[C@H]1CCc3c(C1=C1[C@H]2CCc2c1cccc2)cccc3 # Smarts: Unknown # Reference code: NIXWIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 4.87003519 25.82076973 16.51157474 C 4.10443386 24.50103181 16.45005811 C 4.81430885 23.48857910 15.49815898 C 6.18895197 23.97906888 15.01885380 C 6.02490417 25.34030177 14.40755800 C 5.29864645 26.27754916 15.17175316 C 6.48290225 25.69064377 13.13773820 H 3.09039701 24.70651826 16.06086722 H 4.89680449 22.52662644 16.01432838 H 4.16986713 23.31996991 14.62655120 H 6.61473353 23.26875027 14.29805579 H 6.88470702 24.02457546 15.87369085 H 7.05087733 24.96536537 12.55269193 O 2.93169891 24.69113961 20.99648039 O 2.83315770 21.92295974 17.29222914 N 3.78865902 24.85669651 18.82641824 N 3.98662632 23.91416560 17.79094213 N 2.67982883 23.02572224 19.35104564 C 5.26191659 26.38420421 17.67731798 C 4.88413314 25.78592050 19.01693869 C 6.12964981 25.16621838 19.71806896 C 7.45776424 25.66354411 19.11061406 C 7.37455426 27.09642878 18.65502909 C 6.25570829 27.46355131 17.87094837 C 8.35185835 28.04785741 18.94888001 C 3.10831810 24.25127191 19.87133888 C 3.13269357 22.83418481 18.04761551 C 1.82179583 22.09883771 20.05718285 H 4.47568467 26.58949737 19.64512438 H 6.08212409 25.39966465 20.78869345 H 6.07110988 24.07342664 19.61729762 H 7.70161585 25.03606003 18.23700608 H 8.27893074 25.53105058 19.82706693 H 2.29927176 21.11414695 20.12734376 H 1.65944078 22.50628337 21.06048298 C 4.99377870 27.52616681 14.61911385 C 5.45439626 27.86737968 13.34720081 C 6.21138753 26.95542909 12.61145205 H 4.36894390 28.22209398 15.17567243 H 5.21278790 28.84355745 12.92736052 H 6.57396320 27.22105625 11.61849128 H 5.24533714 29.09190135 16.88315383 C 6.13034458 28.78723606 17.43610317 C 7.11692506 29.72811076 17.73304454 H 7.00571057 30.75485427 17.38519439 H 9.21759022 27.75785659 19.54670132 C 8.23171569 29.35895217 18.48480136 H 9.00156656 30.09340337 18.72094989 NAME = C3H6Cl3N:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C3H6Cl3N/c4-1-7(2-5)3-6/h1-3H2 # SMILES : ClCN(CCl)CCl # Smarts: Unknown # Reference code: MUPVUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.33645351 18.31375000 24.90650318 H 19.43126332 17.41362104 24.29269156 H 19.43126332 19.21387896 24.29269156 H 20.70399136 16.28755950 25.77000260 H 20.70399136 20.33994050 25.77000260 N 20.32772471 18.31375000 25.92255894 C 20.72396355 17.08674574 26.51624503 C 20.72396355 19.54075426 26.51624503 H 21.72262235 17.18758620 26.95041056 H 21.72262235 19.43991380 26.95041056 Cl 19.68193357 16.45390626 27.89801926 Cl 19.68193357 20.17359374 27.89801926 NAME = C12H21Cl3N3O2P:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C12H21Cl3N3O2P/c13-12(14,15)11(19)16-21(20,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10H2,(H,16,19,20) # SMILES : O=C(C(Cl)(Cl)Cl)NP(=O)(N1CCCCC1)N1CCCCC1 # Smarts: Unknown # Reference code: NOBHES01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.38029108 25.31025915 23.02942416 H 27.51614982 27.41672023 23.88957994 P 31.39019035 25.65664551 22.44341705 Cl 34.82311477 21.54894009 23.77230954 Cl 32.17243866 20.82704834 22.77858355 C 32.86458287 23.39990262 23.26311650 N 32.38479588 26.80441252 23.09844182 O 32.93382904 23.65573936 24.44902242 O 30.99333094 25.97166509 21.04764468 N 32.21917449 24.12921996 22.31425099 H 32.28978050 23.80934206 21.34986385 N 30.26101828 25.37296462 23.62437106 C 32.86394863 26.81346614 24.48784873 H 32.25853805 26.11556558 25.07437125 H 33.90233528 26.43448868 24.51788060 C 33.13136362 27.69933055 22.20220546 H 34.18419288 27.36172561 22.13928570 H 32.69147849 27.62228724 21.20208028 C 33.49331822 22.04938570 22.72586975 C 27.33177267 25.26684626 23.57828633 C 32.81728135 28.23053720 25.06365632 H 33.24160668 28.21778496 26.07851747 H 31.76651827 28.54759138 25.16100639 C 33.57578549 29.21959320 24.17145788 H 34.65303718 28.98166634 24.20144078 C 33.08195317 29.13660619 22.72286633 C 29.55760334 24.08895842 23.76358760 H 30.18388660 23.28611220 23.36330536 H 29.44174594 23.89553135 24.84454102 C 28.08977244 26.59154337 23.44124980 H 28.23244031 26.83369637 22.37660283 C 28.18781717 24.09801061 23.07903324 H 28.33638035 24.18032779 21.99076270 H 27.68418155 23.13801931 23.26716291 C 29.46503525 26.51468355 24.11129688 H 29.35259390 26.40070687 25.20467470 H 30.03220886 27.43603232 23.93547070 H 33.47310678 30.24411587 24.55719728 H 32.04366397 29.49971254 22.65766861 H 33.68889276 29.77868064 22.06753368 Cl 34.09168486 22.18722703 21.03434283 NAME = C20H18OSi:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H18OSi/c1-13-8-10-17-16(12-13)20(21)19-15-7-5-4-6-14(15)9-11-18(19)22(17,2)3/h4-12H,1-3H3 # SMILES : Cc1ccc2c(c1)C(=O)c1c([Si]2(C)C)ccc2c1cccc2 # Smarts: Unknown # Reference code: NODSII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 59.24522109 63.61414054 54.99228614 C 59.54832840 63.57078331 52.63276526 C 58.87633575 63.18341151 51.46805599 C 59.12748113 63.87107290 50.25312462 C 58.06675290 60.83353799 53.02519897 C 57.68322818 59.50472097 53.26070434 C 57.99609643 58.86091415 54.45462505 C 58.69010250 59.53242817 55.47410109 C 59.04586866 60.86351967 55.25737519 C 58.75628327 61.51444199 54.04771148 C 59.18054835 62.95573925 53.95395697 C 57.84798945 60.69694078 49.94066296 C 55.87799344 62.43926206 51.55170379 H 58.57979491 63.58869621 49.35210606 H 57.12997382 58.95510965 52.49626964 H 57.69639553 57.82154285 54.60319369 H 59.56005495 61.42881708 56.03521513 H 57.60260272 61.25022799 49.02397474 H 58.87869705 60.32963974 49.85615362 H 57.17722581 59.82765237 49.98712128 H 55.65169266 63.05318565 50.66890271 H 55.74299151 63.06183527 52.44574147 H 55.15072203 61.61662567 51.59320763 C 59.04575900 58.83036197 56.75730497 H 59.85659026 58.10390401 56.59744902 H 59.38189029 59.54054449 57.52212434 H 58.18884940 58.27330340 57.16021692 C 60.05307784 64.88388363 50.18354936 C 60.80112200 65.25896271 51.32625925 C 61.79567724 66.26658038 51.23673120 C 62.54402708 66.62093896 52.33592414 C 62.32276563 65.96754787 53.56720405 C 61.35419980 64.99298541 53.69102070 C 60.55223385 64.60634358 52.58253375 H 60.23761200 65.40428529 49.24192311 H 61.96056143 66.74895592 50.27207900 H 63.30765472 67.39470075 52.25726077 H 62.92379983 66.23682369 54.43594261 H 61.18854754 64.52064231 54.65381502 NAME = C24H17ClO3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C24H17ClO3/c25-14-4-3-12-19-16-9-1-2-10-17(16)23(27)28-24(19)20-13-6-8-15-7-5-11-18(21(15)20)22(24)26/h1-2,5-13H,3-4,14H2/b19-12+/t24-/m0/s1 # SMILES : ClCCC/C=C/1\c2ccccc2C(=O)O[C@@]21c1cccc3c1c(C2=O)ccc3 # Smarts: Unknown # Reference code: NOFCIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.55907039 26.58845280 42.46493050 C 30.73134178 26.72713667 41.08538475 C 27.66465288 27.84607153 38.09213992 H 27.50659630 28.07693090 39.15360373 H 26.89653971 27.09784609 37.82056770 C 28.22628536 26.09569487 42.11582695 H 27.24869000 25.82109399 42.51191914 C 29.89454079 26.77143776 38.76564544 C 29.30604211 26.27862039 42.98361944 H 29.17186233 26.16307352 44.05856867 C 28.39020826 26.24805722 40.74089009 H 27.54731785 26.06162304 40.07930236 C 29.03045526 27.27858196 37.86044172 H 29.37743140 27.32852187 36.82516219 Cl 25.67562530 30.28795864 39.04916273 C 27.43164475 29.11077873 37.25364948 H 28.17494685 29.87669238 37.52067749 H 27.58857393 28.88130861 36.18528401 C 26.03418204 29.69349260 37.37853710 H 25.25994742 28.95017906 37.15175972 H 25.90043608 30.55790511 36.71960806 H 32.57090696 26.65959022 33.11832542 H 32.32623840 23.98432907 33.17301100 O 32.30784436 26.87235908 39.22745584 O 33.01662760 27.40410280 41.25842224 O 31.29459251 24.04521064 39.38138192 H 31.42688993 26.72012961 43.10940763 C 31.68271330 26.63766351 36.93131044 C 31.75805339 25.43897878 36.19387647 C 32.09119726 27.02588394 40.57358009 C 31.96134359 27.82826654 36.29785171 C 32.06577647 25.38805551 34.81460331 C 32.32603214 26.63175541 34.18069870 C 31.85884148 22.96026627 35.00363577 H 31.89881634 21.98093656 34.52681805 C 31.53585086 24.28650271 36.97523912 C 32.28475622 27.80566797 34.91457816 C 32.09873822 24.09233198 34.23457384 C 31.28720139 26.32368292 38.35358696 C 31.35374040 24.72384436 38.37858653 C 31.58619919 23.03547022 36.39050313 H 31.43278960 22.13243801 36.98076237 H 31.93503310 28.77414927 36.83791493 H 32.50428907 28.74969884 34.41580783 NAME = C17H21NO3S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H21NO3S/c1-16(2)13-8-9-17(16)11-22(20,21)18(14(17)10-13)15(19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-,17-/m1/s1 # SMILES : O=C(N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: NOHVOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.76669682 17.82221849 17.04554619 H 6.05874967 17.07188013 17.42965199 C 6.25199229 18.42297310 15.70995147 H 7.02380647 18.37145215 14.93331085 H 5.38303649 17.86917090 15.33722806 C 5.91646172 19.87692133 16.10302628 C 4.72505308 19.83675888 17.08957389 H 3.92772696 19.17561310 16.72628046 C 5.36916412 19.31281140 18.40878591 H 5.30861133 20.05166993 19.21785571 H 4.89866579 18.39186686 18.77742319 H 8.71946047 19.32155337 15.80304921 C 7.81002187 18.74172360 19.10820271 C 8.19142532 15.96259039 16.34205872 C 9.52894586 15.31572897 16.24705902 C 9.58856549 13.91846848 16.35433011 H 8.67051216 13.36529766 16.54735971 H 10.65283487 17.12485792 15.87111442 N 8.10073368 17.20310026 17.00222703 O 7.18977148 15.47743981 15.82808458 S 9.00442000 17.52739914 18.46831519 H 7.33040076 18.24788142 19.96234186 H 8.39876629 19.59702707 19.45916743 O 9.01434494 16.33768256 19.29612386 H 5.75844371 20.53988005 15.24266974 H 4.27774794 20.82889518 17.22767836 C 7.11576172 20.26266531 17.01828653 C 6.97835041 21.63475039 17.69608057 H 7.77428984 21.78200285 18.44078054 H 6.01954131 21.79551079 18.19995816 H 7.09327342 22.43044601 16.94733153 C 8.46972308 20.26707807 16.29196616 H 8.46252783 21.05267261 15.52297414 H 9.28944843 20.49469127 16.98562359 C 10.80642644 13.26018059 16.22226741 H 10.85164790 12.17630024 16.32602379 C 11.96958527 13.98797266 15.95308635 H 12.92273180 13.47054891 15.84339502 C 11.90996786 15.37517594 15.81972297 H 12.81266806 15.94342872 15.59723053 C 10.69508667 16.04244694 15.97289004 O 10.25787520 18.17818358 18.14718171 NAME = C9H8Cl3NO:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H8Cl3NO/c1-6-2-4-7(5-3-6)13-8(14)9(10,11)12/h2-5H,1H3,(H,13,14) # SMILES : O=C(C(Cl)(Cl)Cl)Nc1ccc(cc1)C # Smarts: Unknown # Reference code: NOQJAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 127, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.21656306 40.80052815 42.90085934 C 30.57331830 40.19713325 44.19600393 H 30.40247355 39.46962078 43.40110744 Cl 34.81713165 38.86867989 48.44887444 N 32.75185474 40.49022777 47.15109202 C 31.52841706 39.92489665 45.16711641 H 33.21181538 39.59452439 47.00527066 H 32.09463265 38.99236977 45.12667501 C 29.82799387 41.38529593 44.22248377 C 28.81261474 41.68775465 43.15350885 H 29.30181471 42.02341833 42.22642729 Cl 35.72185412 41.56659879 49.06721878 Cl 33.69188693 40.27767505 50.73448992 O 32.76638718 42.28018332 48.60958618 C 31.76807582 40.84020772 46.20350782 C 31.03296468 42.03144772 46.25172464 C 30.07932082 42.28333081 45.26606357 C 33.16762986 41.19268303 48.23417394 C 34.30259277 40.49055692 49.07615514 H 31.20820200 42.74328702 47.05249368 H 29.51192909 43.21382647 45.31738667 NAME = C2H7F4N3P3S2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C2H7F4N3P3S2/c3-10(4)7-11(5,6)9-12(8-10)13-1-2-14-12/h10-12H,1-2H2 # SMILES : FP1(F)[N]P2(SCCS2)[N]P([N]1)(F)F # Smarts: Unknown # Reference code: TAVBUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 149, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.03923581 27.37876411 22.33896851 H 20.72525345 29.04304140 23.70055557 H 20.43764621 26.61877912 22.85745531 P 26.46381071 27.91423528 21.06333549 P 25.00776319 28.79796640 18.93157954 F 27.26982218 26.57692465 21.10548072 F 24.82947440 27.99610175 17.60176692 F 25.10648297 30.22711852 18.30901513 N 26.41583822 28.42546337 19.56173337 N 23.68671136 28.70074133 19.79020525 S 22.65854581 29.59172543 22.44801864 S 22.45172909 26.46838797 21.62110153 P 23.68845771 28.14682711 21.30930369 F 27.47597598 28.80052859 21.85895712 N 25.13739256 27.74228528 21.90183494 C 21.55147326 28.42694733 23.31835102 H 22.07733454 27.96729846 24.16435809 NAME = C17H18F2NO2P:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H18F2NO2P/c1-23(2,22)12-20(11-13-7-4-3-5-8-13)17(21)16-14(18)9-6-10-15(16)19/h3-10H,11-12H2,1-2H3 # SMILES : Fc1cccc(c1C(=O)N(CP(=O)(C)C)Cc1ccccc1)F # Smarts: Unknown # Reference code: NUCYOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.04545379 40.20747010 29.54331864 N 17.53282604 41.91101266 29.31644008 C 19.89255276 42.54508578 27.08535068 H 20.21177360 41.49574540 27.08285337 C 17.85005796 41.89508815 25.12411774 H 18.34129962 42.49748581 24.34986363 H 18.25735404 40.87629713 25.10564581 H 16.77422670 41.86562134 24.91161156 C 17.29237669 41.54932881 27.92768641 H 17.66520909 40.52834532 27.77665321 H 16.21249202 41.57772284 27.72085724 C 15.31289579 42.93253307 29.74088227 C 12.53218739 42.66119978 29.50946065 H 11.45074150 42.55624990 29.42185688 C 13.24371575 41.85351693 30.40095626 H 12.71815689 41.11830876 31.01055549 C 14.62656071 41.98787568 30.51546412 H 15.17859341 41.34886695 31.20623243 C 18.43296486 41.16266941 30.02144102 F 17.12359624 39.96861201 32.23571383 C 18.68388757 41.55694274 31.45877076 C 18.07282001 40.89194658 32.52326363 C 18.38146326 41.14553387 33.85319311 H 17.86626150 40.59634508 34.63849216 C 19.35220731 42.10625249 34.13879479 H 19.61061326 42.31805762 35.17516199 C 19.99496944 42.80020205 33.11281236 C 19.64579599 42.50913423 31.80122212 F 20.25355584 43.18541544 30.79442197 O 17.59862990 44.10642344 26.81104280 H 20.45068571 43.11292355 26.33066083 H 20.09760655 42.97571173 28.07280831 C 16.81381990 43.07965494 29.84921105 H 17.11338724 43.19816591 30.89665383 H 17.13770480 43.97280780 29.29667058 C 14.59617292 43.73249306 28.84378127 H 15.13768717 44.44620299 28.22100507 C 13.21052162 43.59932764 28.73065846 H 12.66179600 44.22690104 28.02829503 H 20.75249611 43.55485317 33.31364740 NAME = C19H19NO5S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H19NO5S/c1-14-8-10-17(11-9-14)26(22,23)20-16(12-18(21)24-2)13-25-19(20)15-6-4-3-5-7-15/h3-12,19H,13H2,1-2H3/b16-12+/t19-/m0/s1 # SMILES : COC(=O)/C=C/1\CO[C@H](N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1 # Smarts: Unknown # Reference code: NUDBIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.19397245 63.90297541 65.93932706 H 45.73935652 62.25040446 66.49132361 H 44.77224880 63.68341324 66.99428551 O 49.89274099 63.46367032 71.42737699 O 46.62621800 63.37682775 67.92210104 C 47.65418561 64.58122023 69.61634534 H 47.99159834 63.60795848 69.96116935 C 46.79708357 64.63361116 68.43617164 C 51.12467079 64.53669360 68.93788431 H 50.50565081 63.64275580 68.92577163 H 51.72876779 64.35659571 66.88454602 S 50.29148532 64.84713544 71.53637950 O 50.93017208 65.36511773 72.72612766 O 48.50700341 67.94566759 70.72544628 O 46.27998188 65.62753931 67.94356024 N 48.86797497 65.78161051 71.38011401 C 48.84852815 67.18596898 71.86985250 H 49.85508545 67.48334662 72.19185342 C 47.60626479 67.13142368 69.96028488 H 46.55403756 67.30589606 70.24541924 H 47.71856251 67.37930599 68.90033647 C 48.01884041 65.70749202 70.27067507 C 47.85641705 67.35082492 73.01730248 C 47.13296858 68.54254853 73.13271651 H 47.25913521 69.31703016 72.37698631 C 46.25110456 68.72858707 74.19776651 H 45.68569842 69.65732386 74.27515538 C 46.09179515 67.72905114 75.15864704 H 45.40202243 67.87374361 75.99005394 C 46.81755506 66.54163653 75.04864665 H 46.69655595 65.75563980 75.79395841 C 47.69598672 66.35124035 73.98195919 H 48.25506754 65.42017430 73.89834450 C 51.24676896 65.28669963 70.10970844 C 51.82034711 64.94211197 67.80001451 C 52.63498054 66.08102712 67.81154343 C 52.74665942 66.80948468 69.00766604 H 53.38660833 67.69227821 69.04107086 C 52.05992264 66.42482599 70.15258834 H 52.16242443 66.98715848 71.07891739 C 53.38294968 66.51593049 66.58146517 H 54.46791584 66.51872024 66.75894562 H 53.18114826 65.85417699 65.73121485 H 53.10288412 67.53821932 66.29018556 NAME = C19H24O5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H24O5/c1-16(2)14(20)13-10-18(9-11-6-7-12(18)8-11)23-24-19(13,22-5)17(3,4)15(16)21/h6-7,10-12H,8-9H2,1-5H3/t11-,12+,18-,19+/m0/s1 # SMILES : CO[C@@]12OO[C@]3(C=C1C(=O)C(C(=O)C2(C)C)(C)C)C[C@@H]1C[C@H]3C=C1 # Smarts: Unknown # Reference code: NUFFOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.57004237 33.38590492 32.12438213 O 31.51572973 32.68764158 33.43634298 O 32.78703619 31.80683849 30.83166610 C 35.33144045 33.36609954 31.84452029 C 35.48429821 33.42090000 30.31629466 C 35.99629918 32.03172598 29.85862824 H 35.29215824 31.23521929 30.12594887 H 36.11495063 32.03642484 28.76860524 C 34.18634474 33.73481648 29.53478490 H 31.52934615 32.97610399 29.02802425 C 32.79654590 33.07306221 31.47474884 C 33.96258836 33.23668955 32.41766298 C 33.76720064 33.41305956 33.73450802 H 34.62501667 33.63511327 34.37161832 C 32.41223976 33.34672145 34.34020051 C 31.69099325 33.50915235 36.67454657 C 32.30679980 32.50296041 35.65069476 H 33.27898681 32.10801507 35.96541289 H 31.63647305 31.65263051 35.46493597 H 29.97631366 33.66379287 35.26333223 C 32.79609114 30.63871392 31.65696167 H 31.82796123 30.49455095 32.15440644 H 32.99003569 29.80017821 30.97856153 H 33.58919143 30.68086736 32.41935563 H 31.26509816 33.02893393 37.56160775 C 36.52659737 34.49940551 29.94948214 H 36.69072737 34.49464861 28.86613566 H 36.18976184 35.50217760 30.24452408 C 32.89770236 34.09954182 30.30265580 C 31.67880031 34.00228536 29.37797650 H 30.77509508 34.32946257 29.90509991 H 31.83221791 34.64133390 28.50129563 C 33.05028803 35.54812284 30.81857041 H 33.91895154 35.68900336 31.47322420 H 33.15301782 36.22790504 29.96357951 H 32.15465298 35.83457246 31.38322408 C 31.85200046 34.75894770 34.80883176 H 31.58960881 35.39706085 33.96037843 C 32.85512110 35.30580435 35.80689169 H 33.58655302 36.08177989 35.59188878 C 30.72877590 34.29179044 35.75683904 H 30.24483566 35.13343259 36.26728713 C 32.75720663 34.56528400 36.92206770 H 33.39110666 34.61472871 37.80505194 O 36.31755673 33.43092547 32.56802994 H 36.96455289 31.82661027 30.33128591 H 37.46907130 34.29043885 30.46728706 NAME = C4H5N3O2:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C4H5N3O2/c5-1-2(3(6)8)4(7)9/h8H,6H2,(H2,7,9)/b3-2- # SMILES : N#C/C(=C(/O)\N)/C(=O)N # Smarts: Unknown # Reference code: MUYHIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 14.40668914 16.54790847 24.96626351 O 13.51815028 18.98453038 21.78562450 N 15.16747710 20.46102038 22.23615843 C 14.87389443 18.53309803 23.67037978 C 14.09738305 17.33750809 23.91315054 C 14.51364695 19.32923980 22.55456972 C 15.94610213 18.90202288 24.50053125 H 13.85513546 15.71557808 25.12479020 H 15.16951063 16.77402884 25.59136951 H 13.16384027 18.05398954 22.24686106 H 14.86905640 20.99107361 21.42896141 H 15.94868327 20.78308083 22.79222358 N 16.83944460 19.20815755 25.19346947 NAME = C6H11N3O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H11N3O2/c7-6-8-3-1-2-4(9-6)5(10)11/h4H,1-3H2,(H,10,11)(H3,7,8,9)/t4-/m0/s1 # SMILES : N[C]1NCCC[C@H]([N]1)C(=O)O # Smarts: Unknown # Reference code: QAJKET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.63996234 37.48455787 32.36729867 C 23.93268667 37.16051216 30.34716317 H 22.89811231 37.42422080 30.61471977 H 24.40084063 38.07232498 29.94331421 C 23.86621137 36.10209394 29.24768516 H 23.35988366 35.20290313 29.64455886 H 23.25684975 36.47596742 28.41469163 H 26.17756272 33.43438392 28.04600722 N 26.47402869 35.19060768 30.59434401 H 27.50076623 34.75696589 31.94136500 N 26.76414679 34.05060942 28.60085561 H 27.48791670 33.56029266 29.11637679 C 26.11021292 35.00762704 29.36813627 H 25.15209533 35.54663237 27.67423036 O 27.69079657 35.25006936 32.79732225 O 26.88461540 37.23425047 33.49740326 N 25.16380409 35.73492677 28.67087250 C 26.16691303 36.41038937 31.32369157 H 26.58194713 37.28239570 30.78009178 C 24.68250501 36.70457563 31.59553305 C 26.94350177 36.35723233 32.66186661 NAME = C3H6O3:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 # SMILES : OCC(=O)CO # Smarts: Unknown # Reference code: NADQOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.80815545 19.97918476 26.68968885 O 11.22219364 18.32679470 27.84572507 O 13.47032612 19.22992518 29.06679252 C 11.52252011 19.70045578 27.72463967 H 10.66669782 20.34765598 28.00300976 C 12.71702110 20.05646818 28.60847041 C 12.86915672 21.55624335 28.85809016 H 12.63887544 22.09968134 27.91977402 H 12.07926746 21.83138543 29.58662224 O 14.16491897 21.83836806 29.34104046 H 14.19370452 22.77191246 29.59678458 NAME = C7H10:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H10/c1-2-6(1)5-7(6)3-4-7/h1-5H2 # SMILES : C1CC21CC12CC1 # Smarts: Unknown # Reference code: NADVIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.00821962 20.05127271 22.15065309 H 14.52245130 20.22616763 21.08827190 C 15.07415976 22.06184686 22.21055854 C 15.92527190 21.98798225 20.99889860 H 16.99760053 22.15287996 21.11018460 H 15.51087371 22.32590361 20.04885291 C 15.45199268 22.29709154 24.91869597 C 16.04656962 23.56107625 24.29378749 C 15.12260201 22.69070255 23.52782114 C 13.89019299 22.85401055 22.68557669 H 16.11604664 21.44541679 25.07081044 H 14.69233792 22.42310175 25.69042387 H 15.68016184 24.52331387 24.65206392 H 17.10509670 23.54802783 24.03149185 H 13.70797412 23.82801090 22.22734807 H 12.99230528 22.30704658 22.97966604 NAME = C21H24N2O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H24N2O2/c1-23(2)14-11-9-13(10-12-14)19-20-15(5-3-7-17(20)24)22-16-6-4-8-18(25)21(16)19/h9-12,19,22H,3-8H2,1-2H3 # SMILES : CN(c1ccc(cc1)[C@@H]1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)C # Smarts: Unknown # Reference code: NUNCUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.09273446 59.97423232 53.18045975 H 51.76679660 60.40675281 52.22380395 H 51.44443737 59.11643163 53.38906532 H 53.12761701 59.60154162 53.05167098 C 51.57845446 60.42144263 55.55838178 H 50.99666489 59.50380756 55.41981703 H 50.93917344 61.13862745 56.09163826 H 52.44451977 60.18760976 56.20702789 O 52.37572048 67.62352732 54.04254902 N 56.15579371 66.36607327 51.50174609 C 56.85165472 65.90183999 52.60319857 C 58.30323624 65.58753401 52.38401955 C 56.98318433 65.48899452 55.01841949 C 56.21652164 65.78844816 53.80552290 C 54.71791189 65.99529112 53.92223974 C 54.21044787 66.84811659 52.77831463 C 52.96497513 67.60000713 52.96299284 C 52.44057123 68.39776995 51.77121699 C 52.88502426 67.82611560 50.42606705 C 54.40573049 67.67079607 50.39114903 C 54.90170706 66.94063533 51.60561911 C 53.98788564 64.65772330 53.99798946 C 53.40940108 64.22711192 55.19503842 C 52.76051575 63.00188226 55.29524558 C 52.64824495 62.14203943 54.17877136 C 53.25043711 62.57084305 52.97351799 C 53.89513147 63.80122098 52.89553985 H 56.64841470 66.44298943 50.61905639 H 58.88137070 66.52947066 52.36804747 H 58.43173433 65.13100438 51.38857348 H 58.38737834 63.66331392 53.35053380 H 54.51118915 66.52026087 54.86531099 H 52.80860819 69.43284305 51.88549348 H 51.34791210 68.44412304 51.86101290 H 52.55057110 68.46638523 49.59787795 H 52.42068910 66.83901728 50.27673589 H 54.72207481 67.12915314 49.48432429 H 54.88908419 68.66351016 50.34109932 H 53.21502217 61.94441847 52.08510038 H 54.33762536 64.09134250 51.94076315 O 56.46434366 65.49744434 56.13450730 H 53.48208223 64.86555305 56.07531775 H 52.33767753 62.71721020 56.25576338 C 58.83563559 64.66088823 53.47731553 C 58.47536187 65.20787743 54.85731550 H 59.92304915 64.53948786 53.37493632 H 59.00746884 66.15800043 55.04166385 H 58.77030387 64.52464914 55.66381182 NAME = C8H10:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H10/c1-2-6(1)7-5-8(7)3-4-8/h1-5H2 # SMILES : C1CC1=C1CC21CC2 # Smarts: Unknown # Reference code: NADWEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.79585698 29.19796464 27.20862327 C 20.29527443 28.87298516 25.67403708 C 19.85133886 29.50446426 26.73648778 C 21.29454785 28.77331335 24.60517876 C 20.13531694 27.76671881 24.72226452 H 22.29874518 28.42324132 24.85281450 H 21.26228788 29.49251729 23.78421188 H 20.37416589 26.75202798 25.04726702 H 19.33770268 27.82120251 23.97855875 C 20.02392593 30.62984651 27.69560969 C 18.89104156 29.63470926 27.79854556 C 18.27167222 28.78784902 28.85752792 C 17.41086012 29.67607430 27.97053905 H 20.83366579 30.56953125 28.42763499 H 18.40865155 29.09010254 29.89588530 H 18.23677439 27.71122936 28.69319432 H 19.79324483 31.64284593 27.35530270 NAME = C3H6B3I3:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C3H6B3I3/c7-4-1-5(8)3-6(9)2-4/h1-3H2 # SMILES : IB1CB(I)CB(C1)I # Smarts: Unknown # Reference code: NAGKAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 145, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.69593703 23.66857403 18.20679444 H 28.28352118 23.33110701 17.35013102 H 26.83148542 22.99109100 18.34580225 C 26.20465101 25.69954192 19.24737994 H 25.80749037 26.70270688 19.07734409 H 25.36379520 24.99014325 19.37078663 B 27.10052007 25.11958247 18.09234659 B 28.45644174 23.69462625 19.58312773 I 27.72864807 27.27646615 21.62119482 C 27.70367198 24.12732923 20.89438697 H 28.29645501 24.09270009 21.81114131 H 26.83924973 23.44276600 20.99299674 B 27.10724384 25.53460860 20.52453870 I 30.58265705 23.37905543 19.63097528 NAME = C10H14OS2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H14OS2/c1-8-3-5-10(6-4-8)13(11)7-9(2)12/h3-6,9,12H,7H2,1-2H3/t9-,13+/m0/s1 # SMILES : C[C@@H](C[S@@](=O)c1ccc(cc1)C)S # Smarts: Unknown # Reference code: QAJZOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.11521611 19.30643118 27.09396201 H 17.73779111 18.52193173 25.53866225 C 18.40972399 20.64719421 23.89491945 H 17.50809544 21.27046669 23.80075735 H 18.24439599 19.69238495 23.37295681 C 17.89639619 21.00333375 18.78048159 C 17.45605218 22.01905770 19.64461540 H 16.67518978 22.70540047 19.31239041 C 18.00837585 22.17432237 20.91358456 H 17.66931870 22.98236253 21.56455873 C 17.31518846 20.86669050 17.39848241 H 17.67509561 21.66972260 16.73790458 H 16.21868929 20.93052004 17.41518266 H 17.59374072 19.91082235 16.93855423 H 17.81978056 22.40287254 26.25604254 H 16.80032466 19.93311400 26.07672658 S 19.77126203 21.49663988 22.97070479 O 20.94571471 20.56601340 23.04432028 C 19.00174655 21.29011242 21.34019392 C 19.46595565 20.28222381 20.50038190 H 20.26379411 19.62669015 20.85181501 C 18.90803767 20.14412735 19.22870203 H 19.26966996 19.35355165 18.56895925 S 19.10344056 21.96987899 26.27568515 C 18.80326457 20.40762464 25.35074486 H 19.79928990 19.93794125 25.35708651 NAME = C23H20ClO3P:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C23H20ClO3P/c1-17(23(25)27-2)22(18-13-15-19(24)16-14-18)28(26,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,22H,1H2,2H3/t22-/m0/s1 # SMILES : COC(=O)C(=C)[C@H](P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: NUTROK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.43125900 32.62271840 36.35838568 C 26.46551774 32.85582947 35.45226529 C 26.30948806 33.83496428 34.47338140 C 25.12998919 34.58522773 34.38743641 C 24.10623754 34.32779627 35.30815321 H 23.18488177 34.90894346 35.26083197 C 24.24571995 33.35290773 36.29302219 C 24.95541623 35.70914134 33.38363328 H 23.91280739 36.04842729 33.46719966 C 25.17316977 35.32746767 31.93622172 C 26.37076535 35.23678082 31.33514396 H 26.44454868 34.95110232 30.28827640 H 27.28711634 35.47646359 31.87380176 C 23.90382483 35.09755368 31.17795670 C 22.91624339 34.32831545 29.17981579 H 22.20763803 33.67922319 29.70876758 H 23.25649618 33.85446165 28.25509193 H 22.42969893 35.28806981 28.96530792 C 25.39451166 37.50542056 35.58274881 C 24.16293888 38.11833318 35.84731552 H 23.54901613 38.49985654 35.03105628 C 25.48567027 38.54779311 32.83411920 C 24.19445454 38.69809985 32.30696793 H 23.42184731 37.95201108 32.49304877 O 22.79738724 35.40171565 31.59523337 O 24.10640358 34.52738852 29.96683159 H 23.44512993 33.16144204 37.00493174 C 24.50266575 37.77917327 38.21751930 H 24.15308869 37.88469502 39.24461320 C 23.72012720 38.25474855 37.16272395 H 22.76351586 38.73644333 37.36534496 Cl 25.62399622 31.40252529 37.58875192 C 23.89083572 39.80098518 31.50825148 H 22.88738985 39.90827558 31.09640414 C 24.86911250 40.75760390 31.23100752 H 24.62827224 41.61749883 30.60584787 C 26.15785035 40.60692904 31.74672140 H 26.92633699 41.34707116 31.52375878 C 26.46762345 39.50500549 32.54294173 H 27.38668074 32.27981575 35.51802918 H 27.12908098 34.02445586 33.78256539 H 27.13837613 36.56609900 36.42301852 O 27.47699844 36.91085817 33.86024572 C 26.18111485 37.03772547 36.64376147 C 25.73370614 37.17450831 37.95728378 H 26.34663477 36.80497219 38.77926283 H 27.47472171 39.36493111 32.93573232 NAME = C16H20N4O5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H20N4O5/c1-18-11(21)7-9(12(18)22)16-10(13(23)19(2)15(16)24)8-17-14(16)20-3-5-25-6-4-20/h9-10H,3-8H2,1-2H3/t9-,10-,16+/m0/s1 # SMILES : CN1C(=O)C[C@@H](C1=O)[C@@]12C(=NC[C@H]2C(=O)N(C1=O)C)N1CCOCC1 # Smarts: Unknown # Reference code: NUWNOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.03429140 24.67451267 20.25658336 H 14.67503451 25.58451116 18.76979359 O 15.82214244 28.13477679 21.11615215 H 14.34439650 26.33006491 20.37122338 O 17.43016281 24.62329234 18.63928209 C 17.46178294 25.66765803 19.25752548 H 19.77396466 25.45451954 22.84592323 O 18.27053267 30.59459768 21.40690181 O 22.91571173 30.58312309 19.33938366 N 20.86115111 27.16590885 22.30136334 N 17.97694256 29.47790635 23.39941354 N 21.13262791 28.84418253 20.71556052 N 16.34192158 26.26502634 19.84931907 C 18.50333573 27.25431398 22.79241209 C 19.83608902 26.52535850 23.09896786 C 20.35047535 28.06410723 21.52291633 C 18.80244524 28.17902985 21.59266324 C 18.32565174 29.56952541 22.06375098 C 18.04106783 28.17683591 23.90843588 C 20.65651386 29.67411725 19.61346441 C 21.53772775 30.91342379 19.48379612 C 23.35688289 29.83384577 20.47076972 C 22.56426463 28.54583321 20.64728872 C 18.10677273 27.78406386 20.26719538 C 18.66585800 26.54680748 19.55304541 C 16.62611354 27.46740473 20.49139046 H 17.68700586 26.54338861 22.60775556 H 20.68674017 29.10423960 18.66429644 H 19.63428873 30.00993820 19.81079347 H 21.39168538 31.55644206 20.37286967 H 21.25689864 31.48188697 18.58829669 H 24.41680069 29.60731633 20.29953465 H 23.27017390 30.45213460 21.38528671 H 22.84825529 28.02972891 21.57056407 H 22.76297061 27.86200439 19.80130862 H 18.12133311 28.65655934 19.59865703 H 19.18996680 26.77745337 18.61775607 H 19.37149718 25.97480047 20.17243371 H 16.56622113 30.99076960 23.74499281 O 17.76992825 27.86839052 25.05149662 C 17.50525002 30.61367695 24.16870185 H 20.08146954 26.57436941 24.17057813 H 17.34299514 30.27013239 25.19506296 H 18.24977233 31.41799564 24.14893915 NAME = C19H23ClO4Si:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H23ClO4Si/c1-11-9-13-16(22)12-7-6-8-14(21)15(12)17(23)19(13,20)18(2,10-11)24-25(3,4)5/h6-8,10,13,21H,9H2,1-5H3/t13-,18+,19+/m1/s1 # SMILES : CC1=C[C@]([C@@]2([C@H](C1)C(=O)c1cccc(c1C2=O)O)Cl)(C)O[Si](C)(C)C # Smarts: Unknown # Reference code: OBAQIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.56911042 35.48835724 50.23004119 C 49.93569381 35.71995359 48.91320104 H 49.74191045 36.15133346 52.29916719 H 48.94339224 34.62765660 50.46696416 H 49.61280069 35.06386936 48.10603046 O 51.08022208 37.01255628 47.30704475 H 51.65995629 37.83989314 47.30645655 Cl 50.59358909 40.83216538 50.44028402 O 52.33619116 39.06849109 48.08245315 O 50.93833797 38.15747034 53.22271437 C 50.74541870 36.82386580 48.58700915 C 51.17250885 37.71045695 49.61650540 C 51.94151583 38.89870275 49.24930573 C 52.19481677 39.94310355 50.35215528 C 51.31476538 38.28546729 52.06773144 C 50.79726272 37.43374287 50.95724198 H 52.28148786 42.35730500 48.84099569 Si 54.48399988 42.60057420 52.14130040 O 53.30175277 41.87652229 51.20550653 C 53.35538447 40.96114403 50.09922852 C 54.64000832 40.15820076 50.09150613 C 54.84123455 39.05276319 50.82269210 C 53.76783822 38.47399749 51.70231475 C 52.42727935 39.25444164 51.70211254 C 53.21928763 41.79168385 48.82203273 C 56.14559395 38.31233354 50.81272393 C 53.54448049 43.95909483 53.02222607 C 55.20893824 41.41243061 53.40847020 C 55.87182776 43.32807012 51.10077115 H 55.43912829 40.53380221 49.44926176 H 52.45098080 40.03263231 52.47152464 H 53.59934572 37.42766207 51.39091877 H 54.12849710 38.40699358 52.74081000 H 54.05193586 42.50580793 48.78745570 H 53.24482879 41.16643845 47.92573435 H 56.00682822 37.27008543 50.48607407 H 56.58002683 38.26667731 51.82412397 H 56.87486483 38.78702346 50.14591624 H 54.20424608 44.51054374 53.70673868 H 53.12128758 44.67356077 52.30374708 H 52.71629326 43.54196736 53.61085309 H 56.45334511 42.55324878 50.58431780 H 55.48234148 44.02628635 50.34760848 H 56.56491273 43.88672144 51.74672783 H 54.41753393 40.89305504 53.96638713 H 55.85766782 40.65918480 52.94447119 H 55.81305032 41.97170838 54.13784777 NAME = C12H14O6:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3 # SMILES : CCOC(=O)c1cc(O)c(cc1O)C(=O)OCC # Smarts: Unknown # Reference code: TEKWIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.00278483 33.29152889 30.58261239 C 32.71954423 34.36937657 31.79893123 C 32.07062332 33.11542710 31.37953004 C 30.32619589 32.08176060 30.14108535 H 31.05043349 31.45466912 29.60287932 H 29.99647245 31.52389781 31.02850976 C 29.16856670 32.50488955 29.26474957 H 28.63147324 31.61496290 28.91113777 H 28.46032979 33.13388402 29.81866941 H 29.51805192 33.06413608 28.38772740 O 32.35284700 37.97449479 31.35618958 C 32.85858069 36.79955615 31.78578105 C 32.23849609 35.61726275 31.38413271 H 31.36651222 35.67749799 30.73726513 H 32.93585242 38.68085253 31.75312247 O 34.36715302 33.11350514 33.07581051 C 33.86141924 34.28844379 32.64621925 C 34.48150396 35.47073719 33.04786739 H 35.35348784 35.41050196 33.69473496 H 33.78414767 32.40714739 32.67887743 O 34.25651271 39.09375880 32.70882210 O 35.71721517 37.79647119 33.84938749 C 34.00045576 36.71862336 32.63306900 C 34.64937754 37.97257286 33.05246871 C 36.39380406 39.00623945 34.29091464 H 35.66956644 39.63333097 34.82912059 H 36.72352762 39.56410220 33.40349027 C 37.55143322 38.58311047 35.16725048 H 38.08852671 39.47303711 35.52086227 H 38.25967013 37.95411598 34.61333065 H 37.20194798 38.02386395 36.04427264 NAME = C16H17NOS:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H17NOS/c1-2-3-11-15(14-9-5-4-6-10-14)19-16-12-7-8-13-17(16)18/h2,4-10,12-13,15H,1,3,11H2/t15-/m1/s1 # SMILES : C=CCC[C@H](c1ccccc1)Sc1cccc[n+]1[O-] # Smarts: Unknown # Reference code: TELROR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.44280851 31.69485342 31.25561195 H 39.63257998 31.28808900 31.86439685 H 40.47309825 31.38989532 30.20994676 C 43.33312641 33.38993456 39.85860249 H 42.56919628 33.91427752 40.42921349 C 43.19888012 33.24800090 38.47912598 H 42.33996194 33.67114854 37.96683987 C 42.74790572 33.03424410 35.37767400 H 41.89110529 32.60549814 35.92064340 C 42.67501418 32.55987279 33.90924729 H 43.55069021 32.94605780 33.36344103 H 42.74873919 31.46241549 33.88723286 C 41.38717051 32.99690710 33.19229094 H 40.50883123 32.61146670 33.73379105 H 41.31854400 34.09682119 33.21872390 C 41.34945795 32.52971932 31.76844233 C 42.71221040 34.54232611 35.50478871 H 40.64767755 34.57068026 36.13079995 C 43.82491797 35.33534582 35.19653620 C 43.74997445 36.72491030 35.27492825 C 42.56173310 37.34699630 35.66538561 H 42.50729875 38.43339096 35.73193717 C 41.44724370 36.56764750 35.97529468 H 40.51481564 37.04144154 36.28245014 C 41.52495530 35.17654692 35.89421946 O 46.16388710 31.44372981 37.67596685 N 45.28706418 32.05667454 38.38582327 C 45.41767324 32.19802356 39.74057577 H 46.32331410 31.74885755 40.13803208 C 44.45943957 32.85618640 40.48876129 H 44.60585500 32.94520558 41.56338018 C 44.17612524 32.58258667 37.74155188 S 44.28140413 32.23933094 36.03169425 H 44.76231098 34.85502813 34.91396859 H 44.62731618 37.32622972 35.03637834 NAME = C6H6N2O2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 # SMILES : Nc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: NANILI02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.34340473 22.92163840 15.71345372 C 22.38489595 23.53969586 15.04247254 H 21.03083179 21.91852070 15.42099559 H 22.90006673 23.04642081 14.22143495 N 19.67709416 22.94474262 17.47040427 H 19.23884490 22.13364243 17.05362196 H 19.07182047 23.50417136 18.05721994 C 22.78481834 24.82337596 15.42217237 C 22.14676766 25.49087698 16.47064271 H 22.47983755 26.48998186 16.74207089 C 21.10527020 24.87260132 17.14142823 H 20.60733773 25.39013772 17.96224672 O 24.42373505 24.85621325 13.78852942 O 24.20938130 26.61397597 15.07483741 N 23.88250497 25.47672868 14.71239932 NAME = C20H22O5(3):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H22O5/c21-19-11-20(22,15-25-19)18(24-13-17-9-5-2-6-10-17)14-23-12-16-7-3-1-4-8-16/h1-10,18,22H,11-15H2/t18-,20+/m0/s1 # SMILES : O=C1OC[C@@](C1)(O)[C@@H](OCc1ccccc1)COCc1ccccc1 # Smarts: Unknown # Reference code: OBUZUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.47621260 42.21806742 25.79498385 O 35.24617715 43.28439311 26.19923498 C 36.56277066 42.84193671 26.57442615 O 37.25345639 41.49641977 24.63567418 C 36.75066816 41.42869700 25.97885495 O 37.04953242 40.43172383 28.14536409 C 35.30634763 40.94688880 25.87076393 C 37.21704722 40.20361576 30.52822856 C 37.90498910 39.58042643 31.57622238 C 37.25822274 39.28942999 32.77756665 H 36.63347441 42.82891713 27.67112309 H 35.13368210 40.31784284 24.99184485 H 35.00479713 40.39213250 26.77054328 H 38.95332783 39.30887898 31.44317380 H 37.80706776 38.80272142 33.58418077 H 36.95712067 38.60249194 26.26970553 C 35.90934053 39.60957257 32.94080452 C 35.21484123 40.22389517 31.89673414 H 35.39967578 39.37649959 33.87555130 H 34.16002956 40.47224593 32.01528570 C 40.55497017 35.53707370 30.65362887 C 39.33384247 36.21740093 30.67665453 C 38.78460018 36.70507309 29.49320753 H 40.98358036 35.15113452 31.57857981 H 38.80489082 36.36651086 31.61828185 H 37.83335354 37.23854164 29.51546839 O 38.85714312 38.51425925 27.10504784 C 37.66505181 40.55139618 26.86394518 C 37.94917344 40.53412195 29.25601849 C 35.86441786 40.52230783 30.69866503 C 37.90915647 39.16472699 26.27078088 C 38.85135241 37.08817049 27.01102320 C 39.45066744 36.52741771 28.27228271 C 40.67327525 35.85048992 28.25890714 C 41.22293144 35.35271385 29.44291169 H 37.28939555 43.55863022 26.16689908 H 38.07684165 42.01137182 24.64041677 H 38.64243198 41.06431112 26.96321219 H 38.35076787 41.56758683 29.30373413 H 38.79888930 39.84894245 29.12289083 H 35.31803334 40.99437368 29.88294009 H 38.26573329 39.24144531 25.22903824 H 39.41793723 36.75312571 26.12298269 H 37.80906376 36.73624285 26.89451950 H 41.20109799 35.71437763 27.31350490 H 42.17668101 34.82547969 29.41933495 NAME = C11H14N2O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H14N2O2/c14-11(13-6-8-15-9-7-13)12-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,14) # SMILES : O=C(N1CCOCC1)Nc1ccccc1 # Smarts: Unknown # Reference code: QAKWOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.59750247 27.50301626 35.50978553 H 29.42263020 28.36689372 34.87672076 C 28.91157847 26.07522904 37.34334724 H 28.20605208 25.83626183 38.14259533 C 27.04806510 29.06934532 36.13660835 C 25.17197072 30.60857640 35.93251393 H 25.79740046 30.94880469 35.10008412 H 24.30758641 30.05811026 35.51557427 C 30.70432688 26.67676660 35.31459674 H 31.40310272 26.91969779 34.51375373 C 24.80742616 30.54635886 38.73783143 H 25.66280094 31.15526134 39.09059529 H 24.21039771 30.23851927 39.60594324 C 25.34268680 29.31209325 38.00426175 H 24.51341888 28.60231319 37.81827943 H 26.06957025 28.83442009 38.67498563 C 30.92829762 25.55682725 36.11598233 C 30.02028767 25.26145528 37.13496284 H 30.17300100 24.39144100 37.77360176 N 25.98209141 29.71543383 36.75897636 O 27.50119432 29.45887047 35.06236298 N 27.55197161 27.97805188 36.82972854 H 27.01161594 27.63653816 37.61419111 H 31.79699867 24.92111530 35.94949694 C 24.67043242 31.78017614 36.76072143 H 23.96542108 32.38828009 36.18060017 H 25.52101643 32.41668669 37.07095472 O 23.95694760 31.33402838 37.91825477 NAME = C15H18O7S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H18O7S/c1-9-4-6-10(7-5-9)23(17,18)19-8-11-12-13(14(16)20-11)22-15(2,3)21-12/h4-7,11-13H,8H2,1-3H3/t11-,12-,13-/m1/s1 # SMILES : O=C1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)COS(c1ccc(cc1)C)([O])[O] # Smarts: Unknown # Reference code: OCAVOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.25195088 49.30746629 35.56170696 C 31.56781912 45.44781482 34.22541347 H 30.60501480 45.83217818 33.86485588 O 31.49350391 45.39272023 35.67452098 S 31.35851219 43.93796063 36.40785800 O 30.66560741 43.03167846 35.51933939 O 30.86204068 44.26695337 37.71702619 O 32.40537131 47.73865841 34.17278118 C 33.58242869 42.52766983 35.60969364 C 34.94308201 42.22460184 35.65492219 H 35.35615882 41.51869801 34.93351462 C 35.78799404 42.81583841 36.60373588 C 37.25450930 42.48694094 36.64988226 H 37.59653659 42.03305958 35.71223681 H 37.46803698 41.77486361 37.46103274 H 37.85964528 43.38309245 36.84024537 C 35.22734583 43.71021677 37.53100220 C 33.27748507 48.18466606 35.13778479 C 34.22937173 47.03231482 35.53131736 H 33.94212280 46.65062657 36.51932683 C 34.06682684 46.04559031 34.38628879 H 34.17764703 44.98739972 34.66093015 C 32.69344447 46.36936720 33.79007485 H 32.74573032 46.34825117 32.69120791 H 31.71948032 44.44265574 33.80815319 C 33.05744830 43.43414562 36.53188412 H 35.86652319 44.17537143 38.28235985 C 33.87181009 44.01759660 37.50777632 H 33.44050813 44.70436099 38.23477470 O 35.09015325 46.46701589 33.48386142 C 36.16286109 47.04873543 34.25284716 C 36.62138666 48.30953389 33.53861645 H 36.98567526 48.06558396 32.53281434 H 37.43216611 48.78738903 34.10149426 H 35.78660498 49.01470742 33.45561263 C 37.27589448 46.02973646 34.48208919 H 36.86811319 45.12640356 34.95197668 H 38.04230665 46.45156228 35.14407076 H 37.74378988 45.75525424 33.52853590 O 35.59546906 47.38644352 35.54506733 NAME = C16H22Br2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H22Br2/c1-10-6-5-8-14(2,3)12-11(10)7-9-15(4)13(12)16(15,17)18/h6-7,12-13H,5,8-9H2,1-4H3/t12-,13+,15-/m1/s1 # SMILES : CC1=CCCC([C@@H]2C1=CC[C@@]1([C@H]2C1(Br)Br)C)(C)C # Smarts: Unknown # Reference code: OCEMOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.46982265 47.02288705 46.64024884 H 45.05135190 47.19157093 48.30215914 H 43.39871587 47.67946938 47.90867414 C 44.89681774 49.06871139 47.21861864 C 44.09426025 50.11036844 47.53089079 C 44.42766289 47.66762280 47.52972321 H 43.87723712 52.06426053 48.29916332 H 44.00503464 52.03987469 46.56220457 C 44.42107619 51.57583966 47.47569328 H 46.94706601 47.38192658 47.25122287 H 45.39366048 50.59032292 45.13635570 H 48.54282240 47.10709443 45.47291960 H 49.24875566 48.40109259 46.41946512 H 50.40455593 48.45269356 43.87792241 H 49.89803168 50.03890003 43.26489030 H 50.40030356 49.86071802 44.96251174 C 47.35950854 50.13283199 44.46604666 C 48.44571290 49.06397422 44.56427218 C 48.37948297 48.15323048 45.78460242 C 47.12566246 48.23392919 46.59459236 C 46.19830049 49.21088090 46.52731688 C 46.37759864 50.39877858 45.59798740 C 49.86367575 49.37512550 44.13511538 C 47.33815937 48.95816632 43.53204815 Br 47.75092510 49.34344741 41.65860319 Br 45.98588414 47.56215481 43.58354780 H 47.66579084 51.04063692 43.94434061 H 46.32164264 51.25285929 48.41497709 H 46.03388011 52.93260143 47.96789683 H 48.47099545 50.81485919 47.38454191 H 48.93784078 51.72477235 45.92698140 H 48.47430147 52.58840807 47.40002792 H 45.47412794 53.00614113 45.12085223 H 46.79439163 53.86837675 45.93637977 H 47.12865672 52.89363742 44.50173391 C 45.91366420 51.89509289 47.61915190 C 46.77558052 51.72915148 46.34662020 C 48.25010220 51.70701282 46.78249218 C 46.52906415 52.93483287 45.42078835 NAME = C16H16:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2 # SMILES : C1Cc2ccc3c4c2c(C1)ccc4CCC3 # Smarts: Unknown # Reference code: TICJEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.07514951 22.79844233 17.64013756 C 26.54387630 24.05870229 17.32311047 H 27.40042305 23.47446378 15.44574090 H 26.41798771 21.93892460 17.06063002 H 22.67977921 23.45793303 20.15802596 C 23.82455402 24.50371872 21.65658583 C 23.70524923 23.43467020 20.56929503 C 25.16871425 22.59787264 18.69873313 C 24.69419203 23.65557246 19.45009285 C 25.14688932 24.97646435 19.15105747 H 23.05336511 24.35760235 22.42624409 H 24.80168047 24.41244821 22.15697015 H 23.84235692 22.42718490 20.98802214 H 24.83047204 21.58524382 18.92749094 C 27.40732079 25.65228128 15.57409262 C 27.52662558 26.72132980 16.66138342 C 26.06316056 27.55812736 18.53194533 C 26.53768278 26.50042754 17.78058560 C 26.08498549 25.17953566 18.07962098 H 28.17850970 25.79839765 14.80443436 H 26.43019433 25.74355179 15.07370830 H 27.38951788 27.72881510 16.24265632 H 26.40140276 28.57075618 18.30318751 H 22.67324791 26.01525008 20.63709352 C 23.69895221 25.89321647 21.02986212 C 25.15672529 27.35755767 19.59054090 C 24.68799850 26.09729771 19.90756798 H 23.83145175 26.68153622 21.78493755 H 24.81388709 28.21707540 20.17004843 H 28.55862689 24.14074992 16.59358493 H 28.55209559 26.69806697 17.07265249 NAME = C17H21NO4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H21NO4/c1-11(12-7-5-6-10-18-12)21-14(20)17-9-8-16(4,13(19)22-17)15(17,2)3/h5-7,10-11H,8-9H2,1-4H3/t11-,16-,17+/m0/s1 # SMILES : O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)O[C@H](c1ccccn1)C # Smarts: Unknown # Reference code: OCOHAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.15265289 18.41175984 28.27885788 O 20.53282122 18.64925612 25.92159876 H 19.44234640 18.35694912 30.60576149 H 19.37199438 15.98212608 29.92490331 H 19.88667634 21.04396157 26.45472843 H 23.39256533 20.90318091 24.02614533 O 21.10108361 18.02023239 29.39786761 N 20.55807027 18.41523141 32.93727214 C 21.22524761 18.25726828 31.78280261 C 22.59892472 18.49234390 31.66289174 C 23.30377909 18.91585393 32.78843755 C 22.61924459 19.08510629 33.98996148 C 21.24932742 18.81819889 34.00959228 C 20.37003966 17.76995822 30.63178135 C 20.03780554 16.28509595 30.74178284 C 20.36000075 18.35733358 28.30939914 C 21.28484308 18.72699846 27.16630840 C 22.55512303 17.88490157 26.93643257 C 23.33890233 18.76590901 25.92970054 C 22.42177112 20.01578684 25.73355976 C 21.20598707 19.43487810 25.01076333 C 21.80249336 20.21170594 27.16145322 C 22.81476073 20.54575775 28.25920635 H 23.09698534 18.34977809 30.70653390 H 24.37467470 19.11039912 32.72623041 H 23.12963380 19.41682506 34.89323416 H 20.67365606 18.93793689 34.93068465 H 20.95489046 15.68231855 30.70604915 H 19.53118346 16.09776801 31.69621574 H 23.10101805 17.71526167 27.87017304 H 22.27672014 16.90686297 26.52751838 H 24.31400068 19.07916437 26.32522193 H 23.52380934 18.26143473 24.97340123 H 23.65682684 19.84688839 28.31269580 H 22.32827913 20.55513686 29.24300342 C 23.06233235 21.19367551 25.03186422 C 20.66605347 21.24029810 27.19988241 H 22.35698280 22.02568271 24.91278916 H 23.93793180 21.55506820 25.58789987 H 21.06419486 22.24793957 27.02101008 H 20.18424546 21.24849981 28.18657535 H 23.22547727 21.55013909 28.08812771 NAME = C18H20N2O3(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H20N2O3/c1-13-3-7-15(8-4-13)19-17(21)11-23-12-18(22)20-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22) # SMILES : O=C(Nc1ccc(cc1)C)COCC(=O)Nc1ccc(cc1)C # Smarts: Unknown # Reference code: ODAPOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 56.47925028 59.37338005 51.66672327 C 54.35054319 62.51816626 52.62209585 C 55.13166045 61.43656697 52.22658014 H 55.74843455 61.51253524 51.32855146 C 55.13279172 60.24913172 52.97224821 C 56.14949768 57.95420376 53.04909658 C 57.12409737 57.09196124 52.24444179 H 56.53425301 56.30687983 51.73780350 H 57.89729184 56.59837418 49.62997557 O 55.61883828 57.49515111 54.05438660 H 51.62035064 63.39680056 54.04027589 C 53.54787698 62.45457729 53.76782286 C 54.33616298 60.16535592 54.12455817 H 54.33292292 59.24949184 54.70807746 C 53.56319206 61.26059088 54.50187759 H 52.95038482 61.17938208 55.40144533 H 54.36735675 63.43132394 52.02527366 C 52.68815866 63.61631229 54.18978585 H 52.92376306 64.51999892 53.61424459 H 52.82225275 63.84975170 55.25516225 O 60.08179287 57.49515110 48.53456647 O 57.85031558 57.86885247 51.29447654 N 59.75182791 59.19718837 50.07203933 H 59.22138089 59.37338004 50.92222981 H 64.08028052 63.39680055 48.54867719 C 62.15275417 62.45457728 48.82113021 C 61.35008796 62.51816626 49.96685722 C 60.56897070 61.43656696 50.36237294 H 59.95219659 61.51253523 51.26040160 C 60.56783943 60.24913171 49.61670486 C 61.36446818 60.16535592 48.46439490 H 61.36770824 59.24949184 47.88087561 C 62.13743909 61.26059089 48.08707548 H 62.75024633 61.17938209 47.18750774 C 59.55113347 57.95420375 49.53985650 C 58.57653378 57.09196123 50.34451129 H 59.16637814 56.30687983 50.85114958 H 57.80333931 56.59837418 52.95897751 C 63.01247249 63.61631229 48.39916723 H 62.77686810 64.51999891 48.97470850 H 62.87837840 63.84975170 47.33379083 H 61.33327440 63.43132394 50.56367942 NAME = C20H24N2O2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H24N2O2/c23-19-10-13-5-1-2-7-17(13)20-22(19)15(12-24-20)9-14-11-21-18-8-4-3-6-16(14)18/h3-4,6,8,11,13,15,17,20-21H,1-2,5,7,9-10,12H2/t13-,15+,17+,20-/m1/s1 # SMILES : O=C1C[C@H]2CCCC[C@@H]2[C@@H]2N1[C@H](CO2)Cc1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: ODIBIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.54618986 27.83869369 29.88267314 H 21.62518235 27.57343480 30.39181001 N 22.51296485 28.41092481 28.62383610 C 23.80283802 28.63877191 28.19232886 C 24.27989224 29.18637799 26.99810277 H 23.60068000 29.52239379 26.21397877 C 25.65927910 29.28552638 26.84639166 H 26.06598792 29.70798575 25.92783127 C 26.54084464 28.84813428 27.85627109 H 27.61534634 28.93913342 27.69912898 C 26.06504028 28.30341208 29.04293092 H 26.75582665 27.96478764 29.81664209 C 24.67480173 28.19329025 29.22656668 H 21.67532222 28.60257634 28.09262066 C 24.33889361 27.14958918 31.60271000 H 25.15562748 26.43206585 31.43870490 H 23.53268109 26.61192900 32.12492804 C 24.87235620 28.26667329 32.51839695 H 25.65697849 28.82034084 31.98393476 N 25.45090877 27.76585866 33.76920263 C 26.74518977 27.32635282 33.82423909 O 27.41937531 27.16212378 32.80655904 C 27.30655933 27.05759969 35.21288793 C 26.32911254 27.19226376 36.38395605 H 25.67432411 26.30038013 36.40293088 C 27.06682384 27.25989186 37.72841924 H 27.79907777 28.08538861 37.68604411 C 26.11807554 27.48871153 38.90847882 H 25.45828789 26.61203580 39.02592481 H 26.69230003 27.57034579 39.84304360 C 25.26301301 28.74209956 38.69469730 H 25.91466234 29.63236909 38.69502085 H 24.55926465 28.87476981 39.52939037 C 24.49523887 28.67314244 37.37166988 H 23.92206550 29.59582873 37.20419178 H 23.75810690 27.85253949 37.42324889 C 25.42722496 28.42344871 36.17830915 H 26.07166173 29.30934221 36.03234842 C 24.64097511 28.23219647 34.89561927 H 23.81410076 27.50740723 35.06807746 O 24.08778395 29.45584558 34.42502521 C 23.77387187 29.21851103 33.04767826 H 22.77668716 28.74782500 32.95600221 H 23.75464209 30.18526731 32.53472641 H 28.14025839 27.76876931 35.33641614 H 27.76926417 26.06093120 35.18605489 H 27.65163523 26.33855221 37.87376048 NAME = C10H10N2O2(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H10N2O2/c1-7-11-12-10(13)9(14-7)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)/t9-/m1/s1 # SMILES : O=C1NN=C(O[C@@H]1c1ccccc1)C # Smarts: Unknown # Reference code: ODIQOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.63236725 34.48026109 41.30065340 H 28.91317497 33.71123216 41.01799964 O 27.52299388 36.41933423 43.63621571 O 26.67937796 35.71046989 40.20648035 N 26.85114101 38.40397413 42.55164531 N 26.62161268 37.64781214 41.41389936 H 26.17350806 38.14952833 40.65373095 C 27.26566005 37.75596643 43.58158706 C 26.94870552 36.34051510 41.22114697 C 27.73054284 35.71496090 42.38447652 C 27.47080679 38.44130695 44.88826040 H 28.51925554 38.36348200 45.20857708 H 26.85753037 37.96318279 45.66486221 H 27.19029951 39.49419305 44.80045923 C 29.20053259 35.59232957 42.03375565 H 29.80693630 37.45541709 42.95209549 C 30.96795872 34.36222201 40.91990857 H 31.29185860 33.49205620 40.34925519 C 30.12479344 36.58359449 42.38185017 C 31.46278489 36.45988098 42.00629770 H 32.17488350 37.23585426 42.28686116 C 31.88791287 35.35102283 41.27372522 H 32.93346169 35.25615518 40.98142052 NAME = C17H18N2O4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H18N2O4/c20-16-12-2-1-6-18(12)17(21)15-11(5-7-19(15)16)10-3-4-13-14(8-10)23-9-22-13/h3-4,8,11-12,15H,1-2,5-7,9H2/t11-,12+,15-/m1/s1 # SMILES : O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CC[C@@H]2c1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: ODIQUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.57927577 26.92636926 29.58206762 C 28.85630862 25.98462112 30.58842498 H 29.30111064 26.70639032 28.54509047 H 28.28273366 25.17501903 30.12186833 H 28.17449365 26.54279835 31.24548012 H 29.30653209 27.97092315 29.77665098 O 34.02929680 22.90144638 26.89124948 O 35.17819205 24.69884282 27.81436437 C 33.14155374 23.75279398 27.51086709 C 33.83013256 24.83210776 28.06478017 C 31.11073451 24.62952485 28.37299762 C 31.77536366 23.62201578 27.64940094 C 35.27396202 23.62139787 26.86889100 H 31.67845385 22.91695520 30.84433055 H 35.43813652 24.03524142 25.85668396 H 31.23528889 22.78035821 27.22053660 H 30.03200164 24.53865687 28.48830173 H 36.08867012 22.94872795 27.16522189 N 32.45343528 24.42132235 32.09625216 C 30.03037210 24.02134921 31.48193409 C 31.40790393 23.45061249 31.77642408 C 31.50004321 22.47154463 32.95259402 C 33.54626549 23.80381233 32.85809961 C 33.01885789 22.38887228 33.17935735 H 31.03428215 21.50708200 32.72727386 H 33.27896238 22.07849759 34.19774033 H 30.98993841 22.90313503 33.82616725 H 33.45970175 21.65488473 32.49048829 H 33.73853353 24.41139250 33.75331801 H 34.47521071 23.78764146 32.27074124 C 33.19152414 25.82042499 28.78247486 C 31.09803642 26.73747303 29.81955238 C 31.78980534 25.71320070 28.94231830 H 31.63069837 27.69297825 29.73668045 H 33.74871119 26.63956085 29.23449346 O 33.31189956 26.53039874 32.15980190 N 29.94348869 25.38032856 31.36813280 C 32.39521447 25.75351630 31.88106379 C 31.09113125 26.28255317 31.31399408 H 30.86218576 27.16869831 31.92958783 NAME = C18H16Cl4N2O2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H16Cl4N2O2/c1-3-15(11-5-9(19)7-13(21)17(11)25)23-24-16(4-2)12-6-10(20)8-14(22)18(12)26/h5-8,25-26H,3-4H2,1-2H3/b23-15+,24-16+ # SMILES : CC/C(=N\N=C(\c1cc(Cl)cc(c1O)Cl)/CC)/c1cc(Cl)cc(c1O)Cl # Smarts: Unknown # Reference code: OFEGUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.16804571 21.24403463 14.01492309 C 18.10761556 20.42866664 13.41018919 H 17.93788385 19.35589979 13.40233253 C 20.25919404 20.10415441 12.19061043 C 20.02703590 18.62001899 12.07421876 H 20.47809865 18.26724294 11.13869864 H 18.95243594 18.42235162 11.98487838 C 20.60991503 17.83721776 13.26486749 H 20.42819553 16.76299599 13.13775187 H 20.15299028 18.15357193 14.21146804 Cl 18.70229392 24.90565198 13.53698963 O 20.53967688 22.98327989 12.35854555 H 21.11284208 22.20129330 12.00449762 N 21.35828423 20.68696367 11.75449092 C 17.33878976 22.63191416 14.05745683 H 16.59491320 23.27002685 14.52868822 C 18.47470874 23.19060564 13.49133935 C 19.46536285 22.39246575 12.87529866 C 19.27074432 20.97427962 12.82471177 H 21.97086348 22.58779161 9.59048361 Cl 24.96196195 15.67020225 9.40041452 O 23.12457900 17.59257434 10.57885861 H 22.55141380 18.37456092 10.93290654 N 22.30597166 19.88889056 11.18291325 C 26.32546612 17.94394006 8.87994733 H 27.06934268 17.30582738 8.40871594 C 25.18954714 17.38524858 9.44606481 C 24.19889303 18.18338848 10.06210551 C 24.39351156 19.60157460 10.11269239 H 21.69339240 17.98806261 13.34692056 Cl 27.91745809 20.03340798 8.20120964 C 26.49621017 19.33181959 8.92248107 C 25.55664033 20.14718758 9.52721498 H 25.72637203 21.21995444 9.53507164 C 23.40506184 20.47169981 10.74679374 C 23.63721999 21.95583523 10.86318541 H 23.18615724 22.30861129 11.79870553 H 24.71181994 22.15350260 10.95252579 C 23.05434085 22.73863646 9.67253668 H 23.23606035 23.81285824 9.79965229 H 23.51126561 22.42228229 8.72593613 NAME = C19H20Cl2N2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H20Cl2N2/c1-19(2,13-22-11-15-3-7-17(20)8-4-15)14-23-12-16-5-9-18(21)10-6-16/h3-12H,13-14H2,1-2H3/b22-11+,23-12+ # SMILES : CC(C/N=C/c1ccc(cc1)Cl)(C/N=C/c1ccc(cc1)Cl)C # Smarts: Unknown # Reference code: OGEHAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.89142108 37.13853190 34.60020603 C 33.58128769 35.85671729 35.13629954 H 32.96509768 35.42776944 35.94903763 H 33.61286734 35.12638915 34.30996105 C 35.24191043 35.84516710 36.77418058 H 34.48980041 35.43603979 37.47740938 C 36.57756124 36.07704707 37.33391521 C 37.63026142 36.57918461 36.54969230 H 37.44087817 36.79191617 35.49814334 C 36.81743265 35.79927890 38.68745307 H 36.00724320 35.41011528 39.30637528 C 31.44059405 36.78824549 34.24187897 H 30.88666796 36.41862867 35.11536533 H 31.40594509 36.01087066 33.46542880 H 33.59676089 36.93281497 32.54685203 Cl 28.60935478 36.97576232 42.54515752 C 31.13227935 36.97524806 39.43576879 H 31.98040784 36.39509073 39.07355762 C 30.49476373 36.63427792 40.62087520 H 30.82761971 35.78213950 41.21091736 N 32.34762834 37.80428064 36.93794514 C 29.60902525 38.82747062 39.13901821 H 29.26350640 39.68476875 38.55882579 C 30.69919070 38.07607622 38.67674332 C 31.35727095 38.44863262 37.41985891 H 30.93843174 39.33620535 36.90252778 C 32.91935591 38.24508314 35.68768187 H 33.97519527 38.50035270 35.87529510 H 32.41760856 39.15195395 35.29146513 H 30.91044367 37.67015526 33.85397013 C 33.63018626 37.66831964 33.36298319 H 33.16734423 38.59548005 32.99540943 H 34.68429300 37.87084480 33.59000989 C 29.40898449 37.40059851 41.05982462 C 28.95916124 38.49821646 40.32641516 H 28.11341502 39.08246388 40.68382709 Cl 40.66980058 36.78814927 39.14906685 C 38.88529676 36.79825479 37.10166269 C 39.09749637 36.51401358 38.45533921 C 38.07074644 36.01453878 39.25609935 H 38.25483108 35.79975084 40.30700075 H 39.70295330 37.18615803 36.49661624 NAME = C22H20ClNO:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H20ClNO/c1-25-20-10-11-21-16(15-20)12-13-24(19-8-3-2-4-9-19)22(21)17-6-5-7-18(23)14-17/h2-11,14-15,22H,12-13H2,1H3/t22-/m0/s1 # SMILES : COc1ccc2c(c1)CCN([C@H]2c1cccc(c1)Cl)c1ccccc1 # Smarts: Unknown # Reference code: OHIHUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 88.16898215 80.31489807 83.72605332 C 86.85567275 79.59821810 86.20853753 C 88.27019833 79.26304377 81.39810731 C 86.21129665 79.09674286 87.33522774 C 86.92274821 78.45423469 88.35037712 H 87.22333146 79.75196704 83.75375909 H 86.26523696 80.13191514 85.46666867 H 87.12368377 81.74266278 81.61672237 H 87.19934313 79.05757856 81.44498324 H 85.13212343 79.22660228 87.42292336 H 86.41160389 78.06851652 89.23108083 Cl 86.24161337 84.36554041 80.99534024 C 86.91246559 83.70455831 82.46486193 C 87.26143172 82.35712568 82.50481866 C 87.09425478 84.53821013 83.56853441 C 87.98861719 82.64124185 84.78623782 C 87.63611776 83.99056416 84.72983109 H 88.40760409 82.22289901 85.69977934 H 86.81797915 85.58924474 83.51274842 H 87.78376861 84.62605677 85.60303307 H 92.65396828 78.64627647 77.91999904 N 88.91428268 79.95322248 84.93289710 C 88.91080076 79.87049417 82.48278999 C 90.28907675 80.09630516 82.42280900 C 88.25524730 79.45914333 86.04948434 C 90.37238779 79.93422000 84.89011112 C 90.91672134 80.66801789 83.66125473 C 91.01786906 79.73849688 81.28558106 C 90.36131225 79.15759344 80.19239395 C 88.96699642 78.81610449 87.08936247 C 88.98206652 78.91322304 80.25715842 O 90.97543760 78.78020534 79.03141812 C 88.30493170 78.32696394 88.21318488 C 92.37634257 79.00546596 78.91577576 H 90.74986648 78.89336787 84.87271525 H 92.09270901 79.91189160 81.26863511 H 92.00956693 80.56565614 83.63863164 H 90.04323325 78.68022974 87.01629577 H 90.76293337 80.40524235 85.80682490 H 90.69403229 81.74473062 83.74211303 H 88.49296163 78.44085130 79.40659106 H 92.62259129 80.07624026 78.99759542 H 88.88733264 77.83114551 88.99060580 H 92.94185157 78.44191218 79.67525571 NAME = C12H7N3O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H7N3O2/c1-16-9-4-2-8(3-5-9)12-10(6-13)15-17-11(12)7-14/h2-5H,1H3 # SMILES : COc1ccc(cc1)c1c(C#N)onc1C#N # Smarts: Unknown # Reference code: QAQPON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.49604961 28.98770582 31.35227709 N 13.01704722 29.37883134 30.13037072 N 13.78637798 30.24028131 26.88495840 C 14.85663653 28.84560547 31.27719570 C 15.31051106 29.14704360 30.00625974 C 14.07944115 29.47253840 29.33615690 C 15.51809522 28.41092323 32.44232594 C 13.90161527 29.89557268 27.99002882 C 16.67209293 29.14665342 29.48521414 C 17.76046843 29.45691673 30.31646422 C 19.06584328 29.44748681 29.83596973 C 19.31009443 29.12047693 28.49353315 C 18.23066686 28.81032112 27.64972735 C 16.93593331 28.82583133 28.13743738 H 17.59188465 29.73116605 31.35699718 H 18.43465377 28.55496450 26.61112688 H 16.12009439 28.56718457 27.46457868 O 20.53867267 29.07867685 27.91818505 C 21.67548521 29.37784868 28.72963732 H 19.87946926 29.70278203 30.51058934 H 21.76883187 28.66875887 29.56629705 H 21.63064235 30.40635974 29.11924767 H 22.54205750 29.27744400 28.06986904 NAME = C6H2Cl2O2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H # SMILES : O=C1C=C(Cl)C(=O)C(=C1)Cl # Smarts: Unknown # Reference code: DCLBQN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.14713439 31.56859389 34.37465463 C 14.26368226 30.93713754 33.37505133 C 14.15040267 31.56841980 32.04571163 C 14.83374541 32.69131627 31.74928080 H 15.21152270 31.08120512 35.34627855 H 13.49195971 31.08079342 31.32849747 O 13.63831368 29.91146216 33.64281210 Cl 16.87050835 33.45412011 35.22019210 Cl 14.72801972 33.45406780 30.21509347 C 15.74176033 33.36136312 32.74226776 O 16.35920392 34.37491610 32.47793811 NAME = C16H23NO2(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H23NO2/c1-9-12-5-6-16(4,19-12)10-7-15(2,3)11(8-17)13(10)14(9)18/h9-13H,5-7H2,1-4H3/t9-,10-,11+,12+,13-,16-/m0/s1 # SMILES : N#C[C@@H]1[C@H]2C(=O)[C@@H](C)[C@@H]3O[C@@]([C@H]2CC1(C)C)(C)CC3 # Smarts: Unknown # Reference code: OHOWOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.82384176 26.63490063 16.75602817 C 22.09433092 25.42231226 13.83521007 C 21.76263309 23.97607288 14.21966159 C 21.09539317 24.12606424 15.59747081 C 20.61750471 25.60556323 15.65087274 C 21.25561228 26.44598515 16.78098826 C 19.09533043 25.72062912 15.70163119 H 23.03008837 27.65163045 16.39505869 H 22.07069781 25.58212891 12.74741663 H 21.05841979 23.56286031 13.48631335 H 20.25031265 23.43811409 15.71662296 H 21.80189540 23.90007447 16.40452673 H 20.82383548 27.44934383 16.65627756 H 18.78412875 26.77164963 15.63607461 H 18.69143369 25.29500074 16.62931223 H 18.65699756 25.17980234 14.85327813 C 20.95370911 25.96011745 18.20837798 C 22.00056749 26.62634116 19.12303106 C 23.27530149 26.47803937 18.23078248 C 21.65029990 28.10070945 19.38396909 C 22.16654213 25.89019735 20.45505987 H 19.92984928 26.20193757 18.52332235 H 21.06312452 24.86529604 18.27075172 H 23.65914053 25.44775820 18.33138643 H 20.70449005 28.16987997 19.93869432 H 22.42942413 28.59099180 19.98184703 H 21.53619556 28.67909934 18.45727195 H 21.24121732 25.94054021 21.04578620 H 22.96961378 26.33617271 21.05827028 H 22.40991570 24.83001051 20.29678650 O 24.33127896 24.81250882 16.27955622 C 23.61843749 25.69814343 15.83375084 C 23.47889644 25.93608665 14.33633724 C 24.63440937 25.33330703 13.54029422 H 23.44167747 27.02603617 14.17867309 H 22.64187167 23.32102825 14.24605578 H 24.49918156 25.52338071 12.46703336 H 24.71141357 24.25039575 13.69477791 H 25.59169940 25.77186783 13.84733216 N 25.22374149 28.09872857 18.88370221 C 24.36746827 27.36777370 18.59112102 NAME = C19H18O6:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H18O6/c1-8-4-5-11-14(10(8)3)17-15(16(11)20)12(19(22)25-17)7-23-13-6-9(2)18(21)24-13/h4-7,13,15-17,20H,1-3H3/b12-7+/t13-,15-,16+,17+/m1/s1 # SMILES : O=C1O[C@@H]2[C@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)[C@H](c1c2c(C)c(cc1)C)O # Smarts: Unknown # Reference code: OJINIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.04271878 20.23167204 34.92175624 H 30.72521392 19.57095997 35.47455292 H 29.25869002 19.58314319 34.50611561 H 30.59142485 20.70333855 34.09957983 O 32.49776993 23.12942995 39.68807056 H 31.97795396 22.75283900 38.96015613 O 28.22567155 21.98079904 37.68702938 O 28.35819338 19.72621329 37.41251657 O 29.58460623 23.88022304 37.81845254 C 29.04776065 26.25146603 40.63168851 C 29.68723116 25.34718422 39.65010819 C 31.58640436 23.83803474 40.53210791 H 30.69551869 23.20902242 40.71036924 C 32.92080634 23.34052687 42.70136966 H 33.06264650 22.29021983 42.44846022 C 33.42679003 23.86633767 43.88874744 H 33.96523961 23.21228813 44.57668732 C 33.26474955 25.21593699 44.23630454 C 32.57804666 26.08517083 43.35907523 C 33.82579405 25.72327254 45.53794122 H 34.31649266 24.91755253 46.09621707 C 28.72139595 23.12329910 36.98297852 H 27.85267425 23.74204333 36.69919368 C 29.49227782 22.57795972 35.81910037 H 29.99865005 23.22537959 35.10721446 C 31.14283834 25.22160756 39.94728399 H 31.78009880 25.42776145 39.07641510 C 32.24002984 24.19478196 41.84082955 C 28.64393098 20.82964900 37.02879317 C 28.97229067 24.71700564 38.70893091 H 27.89193548 24.84981913 38.61289867 C 32.07958329 25.54507687 42.16609638 C 31.35343714 26.27289209 41.06825706 H 31.88555087 27.17147096 40.72323071 O 30.02355055 26.72901746 41.47613511 O 27.88467309 26.56284269 40.75295522 H 34.56692651 26.52125328 45.37942358 H 33.04051969 26.14863228 46.18080657 C 32.38944788 27.53743995 43.70501487 H 31.87560557 28.08754235 42.91060153 H 31.78428612 27.65156534 44.61693806 H 33.35159136 28.03339569 43.90095816 NAME = C27H18:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C27H18/c1-3-9-18(10-4-1)24-22-15-7-13-20-17-21-14-8-16-23(27(21)26(20)22)25(24)19-11-5-2-6-12-19/h1-16H,17H2 # SMILES : c1ccc(cc1)c1c(c2ccccc2)c2cccc3c2c2c1cccc2C3 # Smarts: Unknown # Reference code: OJONOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.06282873 23.61307816 24.73899889 H 26.89937545 22.59950402 25.10581199 H 27.30517216 22.98531759 22.68865458 C 29.00226402 25.81542158 20.98963613 C 29.26256454 26.04468129 19.57856782 C 30.45327887 26.48082954 18.94616900 H 31.34434917 26.70333406 19.53206899 C 30.48819403 26.62277187 17.55995254 H 31.41598433 26.96028120 17.09690088 C 29.37966951 26.34684703 16.71940499 H 29.47363163 26.48002444 15.64111807 C 24.80006198 24.67538208 18.36449636 H 24.05243768 24.50807031 17.58839594 C 24.46652311 24.44024401 19.72278494 C 25.36110298 24.62710728 20.77529998 C 26.68016137 25.06975076 20.50681000 C 28.20248710 25.77123001 18.70745801 C 26.95684005 25.30194529 19.15518978 C 26.07830061 25.12101105 18.07460363 C 26.82746929 25.49718717 16.79739677 H 26.88530934 24.65283281 16.09256090 H 26.33080618 26.31853781 16.25722355 C 28.20739047 25.90648023 17.30962611 C 27.05065598 24.68994049 25.62716385 H 26.87526186 24.52240913 26.68975649 C 27.28878455 23.82878078 23.37976433 C 27.51596386 25.12250941 22.88634585 C 27.76474271 25.34241947 21.43456409 H 25.03674203 24.43444686 21.79729202 C 27.26336993 25.98273202 25.14544788 H 27.25193786 26.83024642 25.83094964 C 27.49329065 26.19686419 23.78719379 H 27.66323809 27.20684100 23.41519348 C 30.10343380 26.08055379 21.95660481 C 30.57478185 27.38720096 22.15489871 H 30.11902252 28.20725855 21.59891327 C 31.60044990 27.64545295 23.06396086 H 31.94608817 28.66865999 23.21288930 C 32.17912865 26.59877703 23.78380762 H 32.98001653 26.79947138 24.49531007 C 31.72626125 25.29330196 23.58566974 H 32.17456718 24.46909175 24.14067041 C 30.69813113 25.03669550 22.67975662 H 30.34407311 24.01698295 22.53094820 NAME = C23H21NO4:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H21NO4/c1-23-15(12-14-8-4-2-5-9-14)13-17(25)20(28-23)18-19(23)22(27)24(21(18)26)16-10-6-3-7-11-16/h2-11,15,18-20H,12-13H2,1H3/t15-,18-,19-,20+,23-/m1/s1 # SMILES : O=C1C[C@@H](Cc2ccccc2)[C@]2(O[C@@H]1[C@@H]1C(=O)N(C(=O)[C@H]21)c1ccccc1)C # Smarts: Unknown # Reference code: OJULIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.20604972 52.70209678 44.71920807 H 47.82123266 51.67291344 44.76348356 O 46.11654192 51.35042095 50.89551997 C 47.59539292 52.41028026 49.25357279 H 48.49897895 52.40785297 49.87830744 C 46.38030056 52.28362522 50.17012551 C 47.61306069 51.30043387 48.18362935 H 47.25283522 50.32982263 48.54167088 H 43.48427796 51.87957647 50.13128478 H 41.40072591 52.29882740 51.42060261 C 47.07593708 53.18350141 46.98291618 C 48.39898660 53.22957852 46.16269001 C 45.89946850 53.85296008 46.29232501 H 45.67340390 53.34888826 45.34714791 H 45.00259959 53.79850123 46.91948200 H 46.10890117 54.91087745 46.09261995 H 47.43790220 53.30690076 44.21927419 O 45.77684112 55.50177426 48.92706472 N 45.61701969 53.45971259 50.03764522 C 46.18040750 54.37472176 49.12516424 C 47.36331221 53.69840455 48.45147104 H 48.19947182 54.40685449 48.45374810 C 44.42231580 53.71031592 50.77963694 C 43.37876676 52.78254378 50.72934822 C 42.21368150 53.02335549 51.45504652 C 42.08699769 54.18535167 52.21815646 H 41.17307886 54.37125379 52.78162095 C 43.13306835 55.10835202 52.25857976 H 43.03932544 56.01712305 52.85225212 C 44.30683808 54.87389977 51.54399132 H 45.12537800 55.58979080 51.57188164 C 49.50653771 52.43064514 46.89312745 H 50.33429641 52.17558426 46.22144673 C 51.37887193 51.62394759 42.88349777 H 51.93380084 50.70536919 42.69267587 C 50.19966097 51.57807363 43.62930984 H 49.84267240 50.62328260 44.01923757 O 49.64932300 50.13331607 47.62856785 H 49.94845394 53.04590997 47.69582435 C 49.00685195 51.16386875 47.56509630 H 48.71318862 54.28453892 46.10074104 C 49.46649044 52.74322953 43.89005295 C 49.94432537 53.95837516 43.37841195 H 49.38213134 54.87681809 43.56006081 C 51.12210315 54.00939902 42.63356386 H 51.47426894 54.96355663 42.24100990 C 51.84509986 52.84061701 42.38477202 H 52.76469297 52.87867895 41.80117875 NAME = C20H20N2O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H20N2O2/c1-13-19(15-9-5-7-11-17(15)23-3)22-14(2)20(21-13)16-10-6-8-12-18(16)24-4/h5-12H,1-4H3 # SMILES : COc1ccccc1c1nc(C)c(nc1C)c1ccccc1OC # Smarts: Unknown # Reference code: OJUREQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 7.72023370 25.78838026 24.28841243 C 7.73848630 27.78809667 22.96248489 C 8.72109180 28.77650036 22.73534371 C 8.83123626 29.38498638 21.47886622 H 9.58528828 30.14751740 21.29708074 C 7.97865459 29.00165315 20.44166748 H 8.07451779 29.48442730 19.46902257 C 7.02411226 28.00714931 20.64196984 H 6.36541047 27.70065057 19.83053204 C 6.91891928 27.40632143 21.89647857 H 6.18314537 26.62164730 22.07199381 C 10.54325289 30.05310281 23.61809113 H 11.26041415 29.77628530 22.82910618 H 11.06848994 30.11484444 24.57646231 C 7.57165080 27.12159604 24.28137937 C 7.22058708 27.81680499 25.46047475 C 6.99229836 29.29956663 25.51179178 H 8.44809597 23.40164528 24.55221171 H 6.82536647 23.10225114 25.21527016 H 6.56853727 29.67758489 24.57292252 H 4.66389543 21.89981304 27.51306878 O 5.22090862 23.87865687 27.10332973 N 7.04482087 27.14561973 26.60584077 C 7.02656827 25.14590332 27.93176832 C 6.04396277 24.15749964 28.15890950 C 5.93381832 23.54901362 29.41538699 H 5.17976630 22.78648260 29.59717247 C 6.78640000 23.93234684 30.45258572 H 6.69053679 23.44957269 31.42523063 C 7.74094233 24.92685068 30.25228335 H 8.39964412 25.23334942 31.06372115 C 7.84613530 25.52767856 28.99777463 H 8.58190921 26.31235269 28.82225939 C 4.22180167 22.88089720 27.27616209 H 3.50464041 23.15771471 28.06514704 H 3.69656462 22.81915557 26.31779091 C 7.19340377 25.81240396 26.61287383 C 7.54446748 25.11719501 25.43377845 C 7.77275620 23.63443337 25.38246142 H 6.31695858 29.53235471 26.34204148 H 7.93968809 29.83174886 25.67898305 H 8.19651730 23.25641510 26.32133068 H 10.10115913 31.03418697 23.38118443 NAME = C8H7Br2NO2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H7Br2NO2/c9-4-6-1-2-7(5-10)8(3-6)11(12)13/h1-3H,4-5H2 # SMILES : BrCc1ccc(c(c1)N(=O)=O)CBr # Smarts: Unknown # Reference code: DOTPUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.13398388 28.32768484 29.21407680 O 30.62845527 28.86365276 30.20458258 O 29.69429850 28.92555225 28.23009995 C 30.09996355 26.84416773 29.19918209 C 29.03794581 26.12801702 28.61599066 C 29.12447460 24.72920718 28.68176279 H 28.30581248 24.14126894 28.26625388 C 30.20820136 24.08159252 29.26263904 H 30.24318721 22.99187716 29.27498398 C 31.25572090 24.81612770 29.83372544 C 31.17850734 26.21071893 29.80640094 H 31.96011427 26.82398669 30.25164132 C 27.82859915 26.73951729 27.99280933 H 28.04071522 27.63819076 27.41523344 H 27.28299508 26.00539062 27.39578978 C 32.42002097 24.13564496 30.46568642 H 32.16435705 23.15451880 30.87375369 H 32.90374282 24.74808619 31.23051634 Br 33.85181683 23.76687419 29.13421952 NAME = C15H18O8:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H18O8/c1-7(16)23-11-9(13(18)21-5)8(12(17)20-4)10(14(19)22-6)15(11,2)3/h1-6H3 # SMILES : COC(=O)C1=C(OC(=O)C)C(C(=C1C(=O)OC)C(=O)OC)(C)C # Smarts: Unknown # Reference code: OKEROM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.65556345 21.48241225 21.17155083 O 30.02504859 22.09923458 22.88268803 C 25.96596071 23.26250163 23.84380750 H 26.13812650 22.31811604 24.36675940 H 25.80479520 24.07853542 24.55886673 H 25.09326950 23.18388482 23.18394959 C 29.31963374 22.31149594 21.75639369 C 30.03064173 20.73176016 23.34137084 H 29.00673667 20.37947651 23.51735997 H 30.51330305 20.08944586 22.59459600 H 30.60380857 20.74010479 24.27212904 O 28.15909667 27.06697945 20.78208477 O 28.37007042 27.59139614 23.00473064 O 26.24154904 25.42765851 22.31655007 C 28.79933807 25.87794604 20.87821770 C 28.40356151 24.75369723 21.54761683 C 29.42401890 23.73560199 21.30380359 C 30.41100199 24.23658460 20.50517581 C 30.10657632 25.68283531 20.15569654 C 31.14752152 26.66546451 20.74446389 H 30.82773844 27.70096147 20.56940295 H 31.25738246 26.51523351 21.82537357 C 29.91558723 25.91071812 18.63817873 H 30.86909583 25.77082711 18.11769394 H 29.18416959 25.20324290 18.22764441 H 29.55585260 26.93100926 18.45397543 C 27.82124646 27.78226570 21.95596780 C 26.74662686 28.77083501 21.63905768 H 26.90808511 29.23288552 20.65881345 H 25.79557056 28.22096888 21.59980367 H 26.69633612 29.52833234 22.42533825 C 27.16160184 24.62600975 22.33053536 O 31.74237240 22.26094938 20.33884950 O 32.42099249 24.16015412 19.28978932 H 32.11836439 26.50826574 20.26191205 C 31.55551884 23.43448545 20.06310648 C 33.56815833 23.42709777 18.82230641 H 34.14240915 24.13708890 18.22025536 H 34.16759568 23.06518545 19.66701586 H 33.25805992 22.56779295 18.21477818 NAME = C27H20OS:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C27H20OS/c1-28-22-16-18-15-14-17-8-2-3-9-19(17)25(18)27(22)26-20-10-4-6-12-23(20)29-24-13-7-5-11-21(24)26/h2-15,22H,16H2,1H3/t22-/m0/s1 # SMILES : CO[C@H]1Cc2c(C1=C1c3ccccc3Sc3c1cccc3)c1ccccc1cc2 # Smarts: Unknown # Reference code: OKULEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.80782648 28.23630892 40.93983456 C 29.01571328 23.57633268 39.93873988 C 29.01619274 23.13983602 38.60638886 C 29.64886108 21.95457477 38.24398102 C 30.28165648 21.17444570 39.21555175 C 30.24826702 21.56141422 40.55347392 C 29.60380715 22.74911391 40.91582686 C 27.97245120 23.99910127 42.64857984 C 27.19830738 23.89388925 43.80958131 C 25.91366501 24.43042691 43.83944522 C 25.38256543 25.02637644 42.69274434 C 26.16050302 25.13926374 41.54298519 C 27.48928626 24.68716430 41.51551910 C 28.40384132 24.85535300 40.35907442 C 28.69140780 26.06567315 39.79945263 C 29.58611415 26.40877711 38.67514958 C 30.84294183 25.87641922 38.25205621 C 30.72974147 27.40104464 36.30612482 C 29.59496840 27.99718230 36.81487918 C 29.04116664 27.50888893 38.01084943 C 27.85378080 28.05119780 38.76217217 C 27.98383440 27.38003338 40.13798275 C 29.01628754 27.74028087 42.25643921 H 28.53770765 23.76117691 37.85007883 H 29.65569952 21.64119294 37.20072081 H 30.78278117 20.24827728 38.93529981 H 30.70334047 20.93737035 41.32246510 H 27.59749532 23.36559875 44.67530634 H 25.31262686 24.34393230 44.74420586 H 24.35793623 25.39680771 42.69145711 H 25.73323990 25.57893654 40.64264185 H 31.26273834 24.65380623 39.99153726 H 26.89987608 27.76699892 38.28830551 H 27.01891109 27.24381850 40.64430167 H 29.59829088 26.80348184 42.25987742 H 29.57918270 28.51214275 42.79310393 H 28.05858068 27.55945580 42.77651448 H 29.13135408 28.83909081 36.29929089 H 27.87024390 29.14554667 38.85464723 H 31.16656102 27.75330766 35.37045329 C 31.61737791 24.96533513 39.01276470 C 32.82354276 24.48908897 38.54438600 C 33.32022738 24.90207299 37.28867799 C 32.62177595 25.83109802 36.54854203 C 31.39138363 26.36284559 37.01432256 H 33.39923321 23.79150992 39.15259317 H 34.26708816 24.50678171 36.92099170 H 33.01857332 26.19193968 35.59825037 NAME = C8H10N2O3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H10N2O3/c1-12-8-7-5(9-11)3-2-4-6(7)13-10-8/h11H,2-4H2,1H3/b9-5+ # SMILES : O/N=C/1\CCCc2c1c(OC)no2 # Smarts: Unknown # Reference code: QAXDOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.67604857 13.16686745 20.66053344 N 12.18632165 14.49147290 20.64092223 C 13.30409727 13.18596387 19.12116277 C 13.87334005 11.17696530 17.72657845 C 13.31401304 10.35777894 18.90147041 C 12.06533719 10.99494274 19.53932845 C 12.35303301 12.43298204 19.75857135 H 14.09250921 10.26089039 19.67323624 H 13.07903251 9.34090784 18.55934089 H 11.19035555 10.88572372 18.87572077 H 11.80454504 10.50365650 20.48725836 O 15.72128114 12.69483893 16.49294497 H 16.33756471 13.37947518 16.18872572 C 13.14311123 14.47686295 19.72805716 C 14.14262665 12.62695626 18.07789895 O 13.86619446 15.55830595 19.42231660 C 13.53089249 16.75016078 20.15776200 N 15.01737677 13.38803746 17.50577679 H 13.67984528 16.59528037 21.23493193 H 12.48503620 17.03424706 19.97896914 H 14.20902023 17.52129596 19.78229740 H 14.79945264 10.72420308 17.35279970 NAME = C21H18N4O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H18N4O2/c1-24-19-18(20(26)25(2)21(24)27)22-16(14-9-5-3-6-10-14)13-17(23-19)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3 # SMILES : Cn1c2N=C(CC(=Nc2c(=O)n(c1=O)C)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: OLAKUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.32843687 32.47828484 31.10616181 C 36.27663106 35.19917519 30.78722657 C 37.14690941 34.50503812 29.78153904 H 36.96013196 34.79948960 28.74723571 C 36.83444303 33.04174609 30.04826884 C 35.00478135 35.83441663 30.40037932 C 33.97424976 35.95588985 31.35020357 H 34.14122522 35.55919935 32.35030464 C 32.76803855 36.56007434 31.01415866 C 32.56850431 37.06264197 29.72490739 H 31.62215011 37.53461463 29.46161883 C 33.58623309 36.95786738 28.77564327 H 33.44218471 37.35844135 27.77252009 C 34.79223242 36.34485259 29.10834393 H 35.58368524 36.29369017 28.36119973 C 35.97150026 32.25051931 29.15317342 C 35.27601551 32.82081002 28.07346393 H 35.34063474 33.88818074 27.87368403 C 34.46688946 32.03565250 27.25304841 H 33.92828106 32.49906972 26.42661445 C 34.34599584 30.66650751 27.48846912 H 33.71696738 30.05270667 26.84391432 C 35.03650580 30.08678798 28.55834818 H 34.94955234 29.01679686 28.74750900 C 35.83379881 30.86738266 29.38573641 H 36.37633011 30.43017555 30.22243220 H 36.72385382 36.26933084 34.47312110 H 31.97487123 36.63583091 31.75774646 N 39.46794283 32.97775425 34.00946747 N 38.18369167 34.94184353 33.71478090 O 39.26092437 31.20433499 32.56273613 C 38.92149602 32.33665984 32.87927231 C 37.61347030 34.43245450 32.55068012 H 38.20703882 34.67520834 30.02821121 C 37.95809797 33.14505309 32.10766264 H 37.92898575 37.01152274 33.39600124 O 39.63436583 34.71750393 35.48513011 C 39.12667488 34.24753128 34.47247013 C 40.46324248 32.25510812 34.80097822 H 41.36373804 32.86828138 34.91430352 H 40.68413020 31.32736872 34.26831591 H 40.06912875 32.03379419 35.80019854 C 37.78229805 36.26681674 34.18655258 H 38.40871600 36.50070264 35.05005209 NAME = C18H16F3NO5:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H16F3NO5/c1-27-16-7-12-10(5-15(16)25)8-22(17(26)18(19,20)21)3-2-9-4-13(23)14(24)6-11(9)12/h4-7,23-25H,2-3,8H2,1H3 # SMILES : COc1cc2c(cc1O)CN(CCc1c2cc(O)c(c1)O)C(=O)C(F)(F)F # Smarts: Unknown # Reference code: OLEZEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.94954863 38.99733695 41.50986643 F 37.20831591 40.33569037 41.43304208 F 37.08425158 38.48199897 40.25314883 F 35.66898753 38.85679159 41.86448723 C 41.91673709 40.17882775 45.63571639 H 42.82529431 40.77808440 45.61507131 C 41.05771593 40.23892723 46.72586153 C 39.87326704 39.47364508 46.73128282 C 39.57749653 38.66794289 45.64136653 H 38.65942207 38.08191419 45.65364907 C 40.43528954 38.60635994 44.53232171 C 40.06624238 37.69628148 43.38056556 H 39.50234181 36.83447440 43.75416113 H 40.96721998 37.33529745 42.86813493 N 39.22100750 38.35334693 42.36062388 C 39.90524966 39.01935302 41.25542631 H 40.47107662 38.26093545 40.68980616 H 39.16022002 39.43225830 40.57444519 C 40.86664604 40.14987027 41.69364899 H 40.39568450 40.71922167 42.50659938 H 40.95997952 40.83492413 40.83936402 C 42.25102385 39.68704606 42.08237558 C 43.23317219 39.62075501 41.08318724 H 42.99496560 39.91054380 40.05900413 C 44.53218412 39.20967412 41.35781279 C 44.86941216 38.85771314 42.67495979 C 43.90955146 38.91809985 43.67459939 H 44.17302098 38.62084353 44.69233608 C 42.58979255 39.32311975 43.40157315 C 41.61838258 39.36774690 44.52309641 C 42.40074666 41.81275996 47.93599379 H 42.34305927 42.32842680 48.89934655 H 43.31614071 41.20148908 47.90216234 H 42.42590565 42.55544819 47.12355751 O 41.23387232 40.99972281 47.85634730 O 39.02916996 39.52362176 47.80080463 H 39.42208942 40.14347569 48.44229934 C 37.87572089 38.27869402 42.54964172 O 45.46240170 39.15861871 40.35949733 H 46.29846635 38.85463272 40.75538419 O 46.17679444 38.46042989 42.86476327 H 46.31049571 38.22788417 43.79623891 NAME = C6H7NO2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C6H7NO2/c1-9-6-2-3-7-5(6)4-8/h2-4,7H,1H3 # SMILES : COc1cc[nH]c1C=O # Smarts: Unknown # Reference code: NEDMUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.90097618 23.76196965 30.43118011 O 19.26207032 23.80733667 29.20490593 H 19.50800338 25.80534763 27.58422143 C 21.17948626 27.12870044 27.60058972 H 20.89117781 27.79302716 26.79384645 N 20.40002135 26.08801986 27.97456834 C 20.98526127 25.39642855 29.02052759 C 22.19739762 26.06032501 29.29879955 C 22.31852698 27.15101191 28.40386496 H 23.12205518 27.87379063 28.33371389 O 23.03576654 25.64804773 30.27636528 C 24.22817803 26.41422437 30.44418234 H 23.99601349 27.45757467 30.70913591 H 24.84453058 26.39459956 29.53182055 H 24.77646511 25.94273231 31.26510025 NAME = C22H16O8:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H16O8/c1-27-19(25)21-15(17(23)11-7-3-5-9-13(11)29-21)16-18(24)12-8-4-6-10-14(12)30-22(16,21)20(26)28-2/h3-10,15-16H,1-2H3/t15-,16-,21-,22-/m1/s1 # SMILES : COC(=O)[C@]12Oc3ccccc3C(=O)[C@H]1[C@H]1[C@@]2(Oc2c(C1=O)cccc2)C(=O)OC # Smarts: Unknown # Reference code: ONILAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.81528632 24.51743484 24.74722521 H 27.90542441 25.33593581 25.47179546 H 26.99652701 23.84619998 25.01761200 H 28.76523829 23.97233394 24.69718065 O 27.46271885 25.04093966 23.44670381 H 24.00119654 27.15941516 19.37969720 C 27.85547176 26.32650482 18.74642032 C 27.66803985 26.28332638 17.35400831 C 26.69570659 25.47473614 16.78716012 H 26.55836439 25.45249580 15.70716589 C 25.88699302 24.68493651 17.61813218 H 25.11885286 24.04556178 17.18268154 C 26.04871382 24.70903219 18.99810070 C 27.11846079 27.87676385 21.87306179 C 28.40956698 28.60271329 21.43324913 H 28.22502245 29.38469772 20.68296978 C 29.24805234 29.21874307 22.54306270 C 28.56341426 29.40489651 23.83463853 C 29.18383038 30.14360107 24.85732962 H 30.16203049 30.57108789 24.63860336 C 28.57537177 30.31254284 26.09069565 H 29.06514642 30.89017198 26.87309912 C 27.32118842 29.72879770 26.32297895 H 26.83302025 29.85231795 27.28982164 C 26.68660752 28.98951109 25.33253407 H 25.71479667 28.52684497 25.49832152 C 27.30486469 28.82738374 24.08720175 C 25.94404788 28.13039019 20.90934757 C 23.73562128 27.52337975 20.38012783 H 22.95847336 26.89818661 20.82658476 H 23.40662174 28.56697267 20.31378958 C 27.85644653 26.48629075 21.59821813 C 28.96253237 27.27193056 20.84209694 C 27.03044209 25.53062885 19.56385543 C 28.35012757 25.90202759 22.92877724 O 26.60886605 28.06136840 23.19065019 O 26.00034001 28.87682063 19.95531962 O 24.87298918 27.40480117 21.26410999 O 27.13617355 25.46957485 20.92612427 O 29.39315824 26.23169300 23.45375917 C 28.89071837 27.20608953 19.32321058 H 28.31511474 26.91365814 16.74462468 O 29.66469721 27.86212255 18.64196539 H 29.98737380 27.04207188 21.16010846 O 30.39971049 29.56541285 22.33283592 NAME = C13H15N3O3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H15N3O3/c1-3-11-14-15-13(18)16(11)10-7-5-9(6-8-10)12(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,15,18) # SMILES : CCOC(=O)c1ccc(cc1)n1c(CC)n[nH]c1=O # Smarts: Unknown # Reference code: TUNTUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.51917940 46.89402162 44.30401559 C 39.52122915 47.63704105 43.00765015 C 38.14227711 48.17054727 42.61921389 C 42.01377320 46.87009080 44.74131016 C 42.55226725 46.50751899 43.50003563 H 41.93599843 45.98343408 42.77174419 C 43.87995480 46.79661297 43.21126205 H 44.31490984 46.52517800 42.25056635 C 44.69290073 47.42620873 44.16242377 C 44.15454951 47.76096915 45.41283497 H 44.78391577 48.24245874 46.15802288 C 42.82230192 47.48914412 45.70227276 H 42.40311492 47.74421120 46.67295501 C 46.11042562 47.70330757 43.79480450 N 38.87878300 45.90155847 46.06979919 N 38.43559457 46.49148063 44.91309515 N 40.65828108 46.59198014 45.04777004 O 40.92750972 45.53935367 47.17364979 O 46.60628124 47.43726186 42.71455055 H 38.21744684 45.53491549 46.74045509 H 40.25030965 48.45955284 43.07935288 H 39.90184830 46.97954432 42.20948721 H 38.20074379 48.69156003 41.65562168 H 37.41198175 47.35796140 42.52881160 H 37.76187657 48.87364586 43.37025252 C 48.18484755 48.59323856 44.53577176 O 46.79238600 48.29179722 44.81014428 H 48.69950731 47.65914184 44.26978591 H 48.70641822 48.55857950 46.63863412 C 48.76671835 49.23491508 45.77639605 H 48.23406368 49.25726059 43.66112426 H 49.82406944 49.47705224 45.60577309 H 48.24004385 50.16464231 46.02715250 NAME = C10H22Cl2N3O2P:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C10H22Cl2N3O2P/c1-5-14(6-2)18(17,15(7-3)8-4)13-10(16)9(11)12/h9H,5-8H2,1-4H3,(H,13,16,17) # SMILES : CCN(P(=O)(N(CC)CC)NC(=O)C(Cl)Cl)CC # Smarts: Unknown # Reference code: ORITAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.17554950 33.22656389 36.06472014 H 30.67514248 33.21836494 35.08914631 H 29.27323178 33.84702832 35.95763876 H 30.11584629 33.44872359 38.83294826 C 29.50320207 35.42763325 38.21063516 H 29.90731350 36.30570887 37.69103624 H 29.19466789 35.73555687 39.21884313 H 28.60025817 35.10313569 37.67750967 C 29.79605818 31.80025411 36.46833423 H 30.68057556 31.14964104 36.49471487 H 29.09310220 31.37757034 35.73763437 H 29.30732611 31.76007667 37.45192981 O 33.03706586 33.43921592 35.31504152 P 32.72689183 33.76748652 36.72323482 Cl 33.61370597 30.56501626 40.17691227 Cl 33.22721441 29.20185404 37.57865709 O 35.33468134 31.95405390 37.11736826 N 33.38341554 35.13309180 37.42488051 N 33.20016474 32.49314216 37.80960793 H 32.46653520 32.15209837 38.42803056 C 34.31347950 31.70271268 37.73279303 C 34.22948706 30.36386391 38.49898933 H 35.23498907 29.94505281 38.57048911 C 30.54954551 34.31719268 38.30356372 H 31.39644959 34.66714268 38.90779242 C 33.02373242 36.39787312 36.75158379 H 32.10287787 36.21160733 36.18278466 H 33.79091908 36.67143763 36.00848484 C 34.67632394 35.11666349 38.13043201 H 34.73989404 34.17346965 38.68370831 H 34.64408256 35.91053928 38.89257681 C 35.90843781 35.28411602 37.24094455 H 35.95336919 34.48886943 36.48753711 H 36.81736869 35.22520324 37.85507985 H 35.91941728 36.25628057 36.73003077 C 32.79928902 37.55054666 37.72686266 H 32.05256298 37.28881126 38.48812985 H 32.43775612 38.43220062 37.18087448 H 33.72230455 37.84464025 38.24332981 NAME = C25H19NPS2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C25H19NPS2/c28-27(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-15-9-10-19(18-22)25-26-23-16-7-8-17-24(23)29-25/h1-18,27H # SMILES : [S]P(c1ccccc1)(c1ccccc1)c1cccc(c1)c1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: OWENUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.77343267 13.60415181 23.98157957 S 20.52281143 11.20795492 28.32777882 C 21.31489814 14.03222836 24.87257012 C 21.08271105 13.23061325 25.98455929 H 21.36814162 12.17819123 25.95898549 C 20.23572696 12.95878072 28.33133487 C 19.43773052 10.26537969 32.13019191 H 19.35166942 9.42303092 32.81598316 C 19.89792418 10.04477441 30.83477857 H 20.17056224 9.04394236 30.50318463 C 19.99656189 11.14460793 29.97863997 H 21.15910038 16.00718919 24.01907711 C 19.53351806 18.61103046 23.50438938 H 18.48959138 18.33344406 23.65533471 C 19.96669812 19.14935886 22.29272212 H 19.25703784 19.28284372 21.47625633 C 21.30170278 19.52419915 22.12994016 H 21.63789163 19.95134970 21.18507349 C 22.20436316 19.36166623 23.18291502 H 23.24491170 19.66366650 23.06366697 P 19.82844203 17.68232652 26.11604127 N 19.78796302 13.43927420 29.45866254 C 20.48933493 13.76984681 27.13914392 C 20.12880685 15.12527803 27.14913335 H 19.64953785 15.53114415 28.03943403 C 20.37282374 15.93341114 26.03507693 C 20.96853694 15.38532982 24.89232353 C 19.64042994 12.45394392 30.40567565 C 19.17940865 12.64940125 31.71726478 H 18.90636417 13.65272577 32.04096658 C 19.08235569 11.55464739 32.56608962 H 18.72475548 11.69379229 33.58584138 C 20.87196807 18.42384132 27.42626415 C 22.11090217 17.87865228 27.78985439 H 22.46457066 16.95958846 27.32299327 C 22.88923190 18.50317708 28.76562647 H 23.84728865 18.06919994 29.05170773 C 22.43772792 19.67287260 29.37820634 H 23.04532327 20.15717033 30.14269299 C 21.20169207 20.21591346 29.01929756 H 20.84226954 21.12426431 29.50274496 C 20.41818320 19.59258487 28.04982088 H 19.44016251 19.99252677 27.77980999 C 20.43779079 18.43710582 24.55853768 C 21.77666128 18.81896200 24.39472694 H 22.48569237 18.70343651 25.21389189 NAME = C19H15NO6:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H15NO6/c21-17-15-4-2-1-3-14(15)16-9-19(17,10-25-16)11-26-18(22)12-5-7-13(8-6-12)20(23)24/h1-8,16H,9-11H2/t16-,19-/m1/s1 # SMILES : O=C(c1ccc(cc1)N(=O)=O)OC[C@]12CO[C@H](C1)c1c(C2=O)cccc1 # Smarts: Unknown # Reference code: OXARAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 45.05358289 42.51935743 45.05070798 O 45.51258732 43.11057945 44.07267320 O 45.32492392 41.36081483 45.36974568 O 40.26304013 42.41757388 52.44342256 H 42.23784187 42.83846088 48.70924408 C 37.24196826 41.87410609 53.88324248 H 37.37893952 40.79608297 53.78697706 C 36.37720405 42.38648249 54.85120744 H 35.83770393 41.70540166 55.50955786 C 37.93308542 42.73487961 53.03022548 H 39.42609985 42.68155473 49.92158431 C 43.56328027 42.62009359 47.02781564 H 43.85446211 41.59570591 47.24701908 C 38.90029991 42.23021388 51.98449952 H 38.77364095 41.15542946 51.80567560 H 44.21261351 45.02927988 44.69724790 O 40.88228400 44.70649039 49.38634900 O 41.04977253 46.58563475 48.12219749 C 37.74914574 44.12838473 53.15901466 C 41.36154690 45.43330967 48.34738101 O 38.31994093 46.27199332 52.27456599 C 39.47739807 44.38508102 51.29788370 C 42.66752928 43.31692356 47.83205008 C 42.31759208 44.63824501 47.51653504 C 39.95303361 45.39009423 50.26083199 H 39.11668620 45.78449416 49.66907170 H 40.45249260 46.24862056 50.72833216 C 44.09809050 43.26077671 45.91239178 C 38.48023379 45.05859681 52.25310078 C 38.82306945 43.10189884 50.73641743 H 37.79886030 43.26673619 50.37888039 C 42.87218762 45.25963530 46.38909236 H 42.58707579 46.28630407 46.16535363 C 40.62662791 43.77567795 52.15883066 H 41.56973967 43.77443440 51.59323863 H 40.77763200 44.33360060 53.09709214 C 36.88114561 44.63638923 54.13399623 H 36.76161397 45.71695035 54.20985699 C 36.19798961 43.76821669 54.97893215 C 43.76761714 44.57261783 45.57792757 NAME = C15H20O5(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H20O5/c1-13(2)15-9-6-4-5-8(7-19-15)10(9)14(15,11(16)18-3)12(17)20-13/h8-10H,4-7H2,1-3H3/t8-,9-,10+,14-,15+/m0/s1 # SMILES : COC(=O)[C@]12C(=O)OC([C@@]32[C@@H]2[C@H]1[C@@H](CCC2)CO3)(C)C # Smarts: Unknown # Reference code: OXIWIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.66807020 33.44940304 27.96231835 C 45.01492998 33.10689593 31.16683505 C 42.77495988 33.73203618 26.86457536 C 43.51681203 33.38500337 31.20008946 H 41.95635858 34.31177431 27.29931148 H 42.39848811 32.80026788 26.42478406 H 45.30166646 33.84852679 33.18097456 H 45.17847359 32.07753138 33.05641270 H 42.99922658 32.56944196 31.71972482 H 43.33220493 34.32069004 31.74290985 H 43.10248398 33.47231699 30.19186285 O 44.53454730 30.85866737 30.24762929 C 46.07671868 30.11060569 28.39649279 C 46.93502259 28.94948627 28.92782142 C 46.98990404 28.95087810 30.45852723 C 47.46526626 30.30738236 30.99629660 C 44.65611554 30.10408742 29.01366605 H 45.95099146 30.01241978 27.30941375 H 47.95273714 29.03243167 28.51048058 H 46.52838350 27.99449170 28.56248595 H 45.99335004 28.71820367 30.86086475 H 47.65810560 28.15560875 30.81848223 H 47.23616653 30.39740011 32.06843395 H 48.56398744 30.35248790 30.91656290 H 43.92828549 30.51609821 28.29751926 H 44.33291180 29.08292218 29.25417842 O 45.70305149 34.24862264 30.52410696 O 45.02148066 32.34595295 26.51564020 O 46.82842427 34.76623351 28.64319132 C 46.92831267 31.52005526 30.24169588 C 45.41135343 31.95231905 30.23602760 C 46.17618507 33.97079413 29.27115177 C 45.71475848 32.57100253 28.81722170 C 46.78500071 31.46071886 28.70046705 C 44.77931464 32.74452477 27.63624623 C 45.58331103 32.97791979 32.57600873 H 47.53093934 32.39759477 30.51556722 H 47.66094566 31.62831034 28.06137900 H 46.67677217 32.90776940 32.56532474 NAME = C9H5N3OS:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C9H5N3OS/c1-2-6-8(11-3-1)14-9-7(13-6)10-4-5-12-9/h1-5H # SMILES : c1ccc2c(n1)Sc1c(O2)nccn1 # Smarts: Unknown # Reference code: DEPKEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.85988527 33.69372065 26.61016789 C 29.63838828 34.60659279 27.31638107 H 28.74765479 31.61275518 25.97342901 H 27.92383671 34.00032946 26.14637371 H 29.33203123 35.64840542 27.42294816 C 32.96536802 30.99631811 28.27968573 C 34.26787581 29.13651880 28.54296740 C 33.36055495 28.38781870 27.80591884 N 32.24510561 28.94172315 27.29909494 C 32.04802951 30.22342450 27.53007283 O 30.88935124 30.70601725 26.97742237 H 33.51536770 27.32601617 27.60923937 N 34.06579150 30.44333083 28.77802442 H 35.17513430 28.69548868 28.95758212 C 30.50849941 32.02365295 27.11679074 N 30.79650093 34.27352318 27.90289973 C 31.22375686 33.01600251 27.80773102 S 32.76404087 32.71553849 28.62599016 NAME = C18H14N2O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H14N2O2/c21-13-16-12-20(11-14-7-3-1-4-8-14)18(22)17(19-16)15-9-5-2-6-10-15/h1-10,12-13H,11H2 # SMILES : O=Cc1cn(Cc2ccccc2)c(=O)c(n1)c1ccccc1 # Smarts: Unknown # Reference code: UBIJAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.77300092 44.29925561 26.75873112 C 4.38278870 44.07700845 26.76874792 H 3.86934874 43.92974338 27.71361966 C 3.66561765 44.04736988 25.57291495 H 2.59095685 43.86704932 25.59979501 C 4.30969855 44.24808708 24.35271849 H 3.74229695 44.23091863 23.42207611 C 5.68944487 44.47530650 24.33186299 H 6.20247574 44.63886767 23.38406068 C 6.41215989 44.49711413 25.51789059 H 7.48699350 44.66724151 25.50881872 H 7.91363734 41.50478080 34.80101881 C 6.05691891 40.96854813 33.83703412 H 5.96881224 40.01511298 34.35747509 C 5.07593880 41.36135513 32.92336804 H 4.21974488 40.71499993 32.73088502 O 11.04526379 44.02059701 29.50922770 N 6.94272537 44.54167901 30.38128348 N 7.90701506 44.16058531 27.82666917 C 10.18158071 44.00821105 28.64649938 H 10.42114144 43.85582032 27.56671121 C 8.73950790 44.18838393 28.89919285 C 8.26383434 44.37553080 30.17783078 H 8.92730030 44.38863060 31.04180654 C 5.99561091 44.50221490 29.31652916 C 6.60720443 44.31307936 27.98005463 C 6.42315723 44.72907056 31.75613766 H 5.45632798 45.23152481 31.64578679 H 7.12132921 45.39686842 32.27500097 C 6.27997034 43.42135304 32.49832340 C 7.25743756 43.02277107 33.41745191 H 8.10918888 43.67476709 33.61974664 C 7.14748773 41.80229572 34.08540047 C 5.18403424 42.58113135 32.25713182 H 4.42070771 42.88946573 31.54270152 NAME = C12H24O4S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C12H24O4S2/c1-2-14-4-6-16-8-10-18-12-11-17-9-7-15-5-3-13-1/h1-12H2 # SMILES : C1COCCOCCSCCSCCOCCO1 # Smarts: Unknown # Reference code: OXTHDC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.96374775 37.10235319 20.27063925 C 15.63524543 35.84652442 19.70639802 H 15.97208861 35.78101205 18.65238131 H 14.53987403 35.69137759 19.72241526 C 16.30849490 34.75620584 20.51061887 H 16.22697009 33.79855280 19.95874889 H 17.38406111 34.98870046 20.62931688 C 15.15737507 37.79932393 23.16718150 H 14.64418769 37.77640734 24.13789859 H 14.89499979 36.87393704 22.64098257 O 15.68038855 34.65348788 21.78030444 C 16.24197942 33.62861593 22.58606903 H 16.08692463 32.64038281 22.10886224 H 14.49336260 33.77820332 23.82789134 C 15.32158510 39.35596844 20.75285576 H 14.90728264 40.26035046 20.28541895 C 15.17058786 38.18445387 19.79547646 H 15.50254658 38.47964636 18.77835803 S 14.40619213 39.23141180 22.32336705 H 16.38553600 39.55445169 20.94726027 C 16.66778625 37.79932394 23.36735108 H 17.18097363 37.77640734 22.39663399 H 16.93016153 36.87393704 23.89355001 H 17.71567853 37.88104601 26.80073365 O 15.86141357 37.10235319 26.26389333 C 16.18991588 35.84652442 26.82813457 H 15.85307271 35.78101205 27.88215128 H 17.28528729 35.69137759 26.81211732 C 15.51666642 34.75620584 26.02391372 H 15.59819122 33.79855280 26.57578370 H 14.44110020 34.98870046 25.90521570 O 16.14477277 34.65348788 24.75422814 C 15.58318189 33.62861593 23.94846355 H 15.73823668 32.64038281 24.42567034 H 17.33179871 33.77820332 22.70664124 S 17.41896919 39.23141180 24.21116553 C 16.50357622 39.35596844 25.78167682 H 16.91787867 40.26035046 26.24911363 H 15.43962532 39.55445169 25.58727231 C 16.65457346 38.18445387 26.73905612 H 16.32261473 38.47964636 27.75617455 NAME = C19H21NO3(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H21NO3/c21-11-12-9-18-13-6-7-14(8-13)19(18,10-12)17(23)20(16(18)22)15-4-2-1-3-5-15/h1-5,12-14,21H,6-11H2/t12-,13+,14-,18-,19+ # SMILES : OC[C@@H]1C[C@@]23[C@@](C1)([C@H]1C[C@@H]2CC1)C(=O)N(C3=O)c1ccccc1 # Smarts: Unknown # Reference code: OYANUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 52.43047355 50.59927415 44.19706224 C 54.42710513 48.70826110 43.25655983 C 54.43974387 50.55126103 41.00892535 H 54.02817128 50.90728814 40.05542483 H 53.60369013 50.52108346 41.71885476 C 54.13987027 50.01087487 45.37385210 C 52.84937444 50.51751472 45.19796726 C 52.10512227 50.90450405 46.31086056 H 51.09731179 51.29515295 46.17309015 C 52.64674693 50.79564205 47.59272093 H 52.06313724 51.10243626 48.46028742 C 53.93787226 50.29255461 47.76017447 H 54.36682575 50.20593432 48.75807961 C 54.68716398 49.89461100 46.65429418 O 58.76616259 45.87822817 41.54791003 H 59.45530901 46.55254701 41.45548583 C 58.23279224 45.96020584 42.87482336 H 57.70098388 45.01114728 43.03172394 H 59.04669089 46.00564889 43.61958342 H 55.28234429 46.38470908 42.43289978 N 54.90272978 49.61169552 44.23628321 C 56.21083112 50.07531760 43.97336396 C 56.67531772 49.46654246 42.65995962 C 55.49680834 48.56048503 42.18633589 C 57.87980273 48.52774114 42.88481017 C 57.26544825 47.12802866 43.08819453 C 56.04574923 47.11925248 42.14635981 C 56.82571566 50.49248359 41.50038033 H 57.79956088 50.99572657 41.49912588 C 55.61762557 51.45684891 41.48748675 H 55.43368531 51.92316180 42.46356880 H 55.80168445 52.27438879 40.77829879 C 55.10808858 49.17238947 40.80900399 H 54.53232343 48.48054621 40.18379547 C 56.49773463 49.59709761 40.28418845 H 57.19319805 48.76046736 40.14115577 H 56.44148600 50.16296088 39.34404487 H 58.50466767 48.85902731 43.72431528 H 58.51078487 48.53760838 41.98187855 H 56.91257741 47.04912079 44.13224154 H 56.37646142 46.87039032 41.12781283 O 56.83736264 50.82444661 44.69640845 H 55.69472240 49.50385903 46.77946125 NAME = C25H22P2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C25H22P2/c1-4-10-19(11-5-1)23-24(20-12-6-2-7-13-20)26-18-22-16-17-27(26)25(22,23)21-14-8-3-9-15-21/h1-15,22H,16-18H2/t22-,25-,26+,27-/m1/s1 # SMILES : c1ccc(cc1)C1=C(c2ccccc2)P2P3[C@@]1([C@@H](C2)CC3)c1ccccc1 # Smarts: Unknown # Reference code: OYILUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.52980555 24.41993505 22.01336838 H 14.38422924 25.80337966 25.62545680 H 16.03026746 21.29008729 22.85395474 H 15.96763023 24.96941386 19.63285941 H 13.59188754 28.11667901 25.23116315 H 18.78664402 18.87801913 20.59425682 H 20.66515894 19.76611872 21.97139057 C 18.59345799 19.59737925 21.38979633 C 17.29328205 20.03639111 21.64496479 C 19.64275575 20.09307038 22.16240609 H 19.86224680 22.85124257 25.22990765 H 18.88438919 24.76029963 26.32026852 H 19.46937163 21.39195425 27.33112793 H 18.30743229 25.03829961 18.77831266 H 19.75512229 23.98894315 22.69203157 H 15.00767869 29.72260222 23.95400398 H 19.27183778 20.51669687 25.81036021 H 17.22233609 28.98413925 23.08143715 H 17.99706705 26.66856346 23.45079607 H 20.19767584 24.54433802 20.32336233 H 20.23712378 21.40025314 23.75288382 H 17.15726502 19.91665257 26.62434081 P 16.56801611 23.99619236 26.52097252 P 16.29634208 21.98647130 25.60031180 C 17.60851068 24.17131816 22.51901768 C 17.33189290 23.84440834 23.93652400 C 17.04988165 20.95339858 22.66468689 C 16.23529283 26.05759270 24.54518895 C 18.86631648 22.65052534 25.65345712 C 18.09390329 21.46135243 23.45429349 C 16.67392046 24.67332501 24.79283401 C 19.39453481 21.01637943 23.17887813 C 15.34985275 28.70120489 24.12013326 C 17.78751217 22.50299630 24.51697861 C 18.92147523 24.20170392 22.02302101 C 16.58926015 28.28538383 23.62873157 C 17.02794573 26.97996693 23.83698005 C 15.00102733 26.49912024 25.05564043 C 19.17105066 24.51802527 20.68907681 C 18.45559526 23.78946867 26.60065851 C 18.84867524 21.31973546 26.42656821 C 17.37474140 20.98258017 26.76402876 C 16.55240491 24.44958030 21.63805836 C 14.55789898 27.80146631 24.83635803 C 18.11200074 24.79697729 19.82298060 C 16.80152983 24.75910400 20.30269987 H 18.76313134 23.57597752 27.63308068 H 17.10629620 21.22854212 27.80095871 NAME = C15H25NO4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H25NO4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13H,4-7,16H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1 # SMILES : N[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 # Smarts: Unknown # Reference code: OZIDAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.93983877 34.37586011 31.02138394 O 34.69510885 34.71173196 33.78118931 O 33.56679676 33.90254514 33.28008364 H 33.51149777 36.90325019 34.31940635 C 35.45289747 36.92489494 33.40177352 H 35.90093134 36.70909442 34.38868312 C 35.27153256 35.54097706 32.73041866 C 34.29792694 35.63242833 31.52771271 H 34.80680218 36.16819968 30.70252191 C 33.92434797 33.33739199 32.03915591 C 35.30433774 32.64718741 32.08594097 H 35.46316314 32.28741178 33.11186298 H 35.26701742 31.76148417 31.43575913 C 36.45813670 33.53646504 31.61701183 H 36.32318237 33.73918626 30.54358748 C 36.63201013 34.87304263 32.36241765 H 37.08053936 34.65343794 33.34860334 C 32.77317372 32.40634555 31.70104816 H 32.80659265 31.50827225 32.32910271 H 32.85376012 32.11572157 30.64684802 H 31.82086917 32.92684281 31.85230715 N 31.92029245 38.11711650 32.57402275 H 31.38779443 38.00121663 31.71026753 H 31.93916015 39.11506102 32.78293323 C 33.27104928 37.62405269 32.35556136 H 33.82881986 38.21627833 31.58983622 C 34.07579840 37.57892448 33.65978551 C 36.44726808 37.82079225 32.64279646 H 36.02489407 38.14083083 31.67681277 H 36.60848713 38.74186824 33.21984692 C 34.18125193 38.94567031 34.34143219 H 34.55457462 39.72806273 33.66405117 H 34.86415671 38.90236884 35.20188346 H 33.20378781 39.26704907 34.72374365 H 37.38823118 32.95864408 31.70642794 C 37.61287029 35.81373879 31.62415131 H 37.17469356 36.05726907 30.63795204 C 37.78008691 37.12345303 32.39887188 H 38.27073731 36.90928115 33.36491603 C 38.97747851 35.15976249 31.37665572 H 39.67477936 35.88500074 30.93456545 H 38.91853926 34.30394231 30.69335863 H 39.42079265 34.80720178 32.32061410 H 38.45989560 37.79341180 31.85031559 NAME = C12H10N4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H10N4/c1-2-10(12-6-14-8-16-12)4-3-9(1)11-5-13-7-15-11/h1-8H,(H,13,15)(H,14,16) # SMILES : [nH]1cnc(c1)c1ccc(cc1)c1nc[nH]c1 # Smarts: Unknown # Reference code: QECJUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.32720215 35.61641273 32.68436037 C 26.85822709 37.46321166 31.74435941 H 26.40426197 37.19716081 30.79109536 N 27.06313460 34.30473660 36.57066319 C 26.81448758 34.72890860 35.28497943 H 26.27984587 34.10874457 34.57674562 C 27.37227387 35.99486833 35.19386396 C 27.40167305 36.90972571 34.05254880 H 26.78632342 33.41495938 36.96704958 N 26.93306406 39.29674639 29.50679296 C 27.13470980 40.32364507 28.71005080 H 26.81299571 40.40293648 27.67657338 N 27.95013594 36.33045361 36.40880704 C 27.74849021 35.30355493 37.20554920 H 28.07020431 35.22426351 38.23902661 N 27.82006542 41.32246339 29.34493681 C 28.06871242 40.89829140 30.63062057 H 28.60335413 41.51845543 31.33885438 C 27.51092612 39.63233167 30.72173604 C 27.48152694 38.71747430 31.86305120 H 28.09687660 42.21224061 28.94855041 C 28.06304335 39.04667148 33.09972117 H 28.55599784 40.01078728 33.23123964 C 28.02497289 38.16398835 34.17124059 H 28.47893802 38.43003919 35.12450465 NAME = C9H7NO2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3 # SMILES : CN1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: NEQQEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.55226067 30.64810169 29.91989985 O 21.07808417 33.48433336 30.59262284 N 22.12386408 32.35920337 28.84314700 C 22.43215774 32.59580135 27.49025633 C 21.90578108 33.96045277 27.19495170 C 21.93477669 34.69467752 26.01822851 H 22.39442460 34.28971719 25.11740340 C 21.35238241 35.96876217 26.03807547 H 21.35538533 36.57603408 25.13322257 C 20.76499493 36.47692699 27.20309559 H 20.32013296 37.47161089 27.18631754 C 20.74060868 35.72792399 28.38688701 H 20.28615321 36.11376342 29.29870157 C 21.31954303 34.46759319 28.35787467 C 21.45238686 33.44273553 29.43466108 H 23.11595835 31.35403130 30.39864368 H 22.97368089 30.48063589 28.83781102 O 23.01000450 31.81768044 26.75357410 NAME = C6H6N4O:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3 # SMILES : Cc1cc(O)n2c(=[N]=C[N]2)n1 # Smarts: Unknown # Reference code: NESFIA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 29.03409663 35.24177488 20.64526997 N 29.37145296 33.94843424 20.86891959 N 29.31738683 32.32015953 22.61465627 C 28.53384553 35.57770571 21.84791249 H 28.15834434 36.58190185 22.02078319 C 29.06667899 33.56035532 22.17692834 H 29.59155243 29.34556121 21.63109015 O 30.17931342 33.59690248 18.74443303 H 29.87880091 34.53353203 18.75418999 C 29.87108113 31.47909204 21.73822476 C 30.19861783 31.82895097 20.39893578 H 30.64958323 31.11203202 19.71799188 C 29.93496427 33.10896084 19.96275044 C 30.15308667 30.08462635 22.22053821 H 31.21941064 29.83948165 22.11463093 H 29.86674633 29.99301354 23.27221386 NAME = C12H19O4P:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H19O4P/c1-8(2)10-6-5-7-11(9(3)4)12(10)16-17(13,14)15/h5-9H,1-4H3,(H2,13,14,15) # SMILES : CC(c1cccc(c1OP(=O)(O)O)C(C)C)C # Smarts: Unknown # Reference code: ACICUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.80210584 27.52109119 25.59866675 H 14.65247175 27.80198326 26.65121058 H 14.01784257 26.80049105 25.32900307 H 14.66155425 28.41404849 24.97775612 H 17.36536369 25.16200293 25.97437208 H 15.61449214 24.86794773 25.86906014 O 17.90508334 28.01283152 20.98808116 H 17.26412813 27.78587721 20.29447486 O 17.45987705 30.10295259 22.37384355 H 16.63363739 30.59593243 22.50669380 P 17.12778386 28.52769677 22.29099403 O 18.09582429 27.86664707 23.38045987 C 18.21274960 28.34750376 24.70506382 C 19.30144172 29.18742544 24.99501061 C 19.43120154 29.62679751 26.31768870 H 20.26118021 30.28289106 26.58133825 C 18.52694682 29.23626173 27.30119887 H 18.64414089 29.59502766 28.32374232 C 17.48404301 28.37352968 26.98106987 H 16.79395299 28.05298799 27.76204229 C 17.30389697 27.89634429 25.67562950 C 16.19145414 26.90703013 25.36599773 H 16.25389362 26.65268046 24.30149380 C 16.37727286 25.60307974 26.16097469 H 16.28295211 25.76718797 27.24396015 C 20.33624359 29.56876461 23.94826098 H 19.98367987 29.20140895 22.97711173 C 21.67539143 28.86534172 24.23409780 H 22.40435631 29.08936978 23.44272537 H 21.54677301 27.77603932 24.28141209 H 22.10616267 29.19386411 25.19077622 C 20.51054630 31.08983781 23.82701323 H 20.91222956 31.53153827 24.75001649 H 19.55363263 31.57766782 23.60444261 H 21.21196831 31.32911477 23.01576531 NAME = C15H10F2O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C15H10F2O/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10H/b10-7+ # SMILES : Fc1ccc(cc1)C(=O)/C=C/c1ccccc1F # Smarts: Unknown # Reference code: QECRAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.05227834 31.47978161 20.93013241 H 32.48642954 31.00362122 21.05619355 C 27.44659289 31.15450753 21.51849297 H 28.04778329 31.22894794 20.61322914 C 26.13882523 31.49376908 21.51678959 C 25.36112116 31.97947707 20.38909629 C 24.02080214 32.36670531 20.57795165 C 23.21181320 32.83962269 19.55312261 C 23.74388790 32.93795392 18.26927059 H 23.12184412 33.30626517 17.45424719 C 25.07115425 32.56207818 18.03134472 H 25.48665439 32.63464245 17.02718182 C 25.85923185 32.09266606 19.07324043 H 26.88807773 31.79615171 18.87179488 F 33.61643205 29.60612440 22.92796105 F 23.48379181 32.28082044 21.81790878 O 27.43175978 30.42765367 23.77567584 C 30.43129836 30.87360365 21.75123136 C 31.80045356 30.62175524 21.81030238 C 32.28884662 29.86352784 22.86809620 C 31.46106354 29.36166500 23.86940798 H 31.88864522 28.77285272 24.67938165 C 30.10103054 29.63540543 23.80037561 H 29.41885404 29.27396299 24.56875652 C 29.56281969 30.38647829 22.74155413 C 28.08685067 30.64820959 22.75534690 H 25.61217993 31.39241379 22.46814048 NAME = C20H11N3O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H11N3O4/c21-9-12-17(22)27-16-10-5-1-4-8-14(10)26-18(24)15(16)20(12)11-6-2-3-7-13(11)23-19(20)25/h1-8H,22H2,(H,23,25)/t20-/m0/s1 # SMILES : N#CC1=C(N)Oc2c([C@]31C(=O)Nc1c3cccc1)c(=O)oc1c2cccc1 # Smarts: Unknown # Reference code: UFAKUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.50383595 47.57788416 46.69085884 O 16.54445331 46.64632805 44.66243462 O 13.55108301 49.57482509 46.65727449 N 10.38590172 46.04384419 45.57849800 H 9.75367588 46.07853221 46.37066900 H 10.17071814 45.36572309 44.85748906 C 13.80509167 46.23541884 44.78480666 C 14.42958515 46.75695828 45.87715085 C 13.69850278 47.12580216 47.14129549 C 12.22930417 46.77070277 46.99023968 C 11.70154371 46.28644487 45.82915500 C 15.85902148 47.03574248 45.82221394 C 15.90713263 46.10192928 43.59010794 C 16.68832538 45.77633965 42.47938650 H 17.75991373 45.96383500 42.51770326 C 16.07728539 45.22849387 41.35796714 H 16.68320440 44.97463478 40.48879433 C 14.69267244 45.00458270 41.33502184 H 14.22424261 44.57881502 40.44906551 C 13.91865519 45.32722930 42.43977922 H 12.84345335 45.16096173 42.43203149 C 14.51744555 45.87915495 43.58759900 C 13.83273626 48.67651340 47.42397100 H 14.26125350 44.40256241 48.06762739 C 11.34836995 46.95829795 48.07709563 N 14.28749813 48.79425884 48.71771508 H 14.47374210 49.69895713 49.13517948 N 10.58930683 47.09720501 48.95524028 C 14.59269115 47.56314600 49.30396613 C 14.50356870 45.20780385 48.76237462 C 14.28829119 46.52825888 48.40844162 H 15.21802297 43.89320042 50.32257851 C 15.11826589 47.30275841 50.56329479 H 15.35479161 48.10835843 51.25754799 C 15.33828653 45.96446288 50.91019698 H 15.75113965 45.73284027 51.89169199 C 15.03809802 44.92566362 50.02650340 NAME = C7H4ClNO2:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) # SMILES : Clc1ccc2c(c1)[nH]c(=O)o2 # Smarts: Unknown # Reference code: NEWKOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.51928101 16.09974110 16.74359981 N 19.10822812 20.19076897 16.13601880 O 19.36564663 18.16182500 15.23995395 C 19.84831158 18.14037324 16.52993680 C 18.89256307 19.45862226 14.97743571 C 19.69742042 19.40498335 17.11444477 C 20.10610715 19.65459433 18.41707264 C 20.67373448 18.57351913 19.10507810 C 20.82653172 17.31062002 18.52685306 C 20.40777575 17.07659854 17.20927718 H 19.99859643 20.62773533 18.89022884 H 21.27409365 16.50782572 19.10805905 H 18.84939226 21.16621532 16.20155166 Cl 21.20684173 18.82288776 20.74457173 NAME = C22H22N2O3(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H22N2O3/c1-17-7-9-18(10-8-17)20(25)22(19-5-3-2-4-6-19)21(15-23,16-27-22)24-11-13-26-14-12-24/h2-10H,11-14,16H2,1H3/t21-,22+/m0/s1 # SMILES : N#C[C@@]1(CO[C@]1(c1ccccc1)C(=O)c1ccc(cc1)C)N1CCOCC1 # Smarts: Unknown # Reference code: PANBUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.81789446 44.40708626 36.34795815 C 35.78115743 43.42342098 33.65688391 H 34.89804965 43.13619591 34.22336113 C 35.98479599 42.88702626 32.38848815 H 35.25307375 42.18943432 31.97868556 C 35.51375983 42.94159177 37.95668705 H 34.54149263 42.80293424 38.45535490 H 36.22752587 42.17084579 38.27144281 C 35.99515495 44.41138403 38.03166974 C 35.49365817 44.45347584 36.51093943 C 34.14885333 45.13736557 36.30174777 C 32.96880153 44.39261326 36.41693378 H 33.03024630 43.32535009 36.62168019 C 35.30902160 44.76058972 40.35909323 H 34.95606825 43.71971422 40.37623346 H 36.32277224 44.78681719 40.80857269 N 35.30973975 45.26008644 38.97927474 O 35.37117411 42.99824997 36.52155575 C 34.05954618 46.50004086 35.98474668 H 34.96631240 47.08875030 35.85420440 C 32.81582867 47.10868026 35.82452288 H 32.76544738 48.16967664 35.58024691 C 31.64344617 46.36470458 35.96308236 H 30.67197857 46.84170273 35.83537263 C 35.74881272 46.66266469 38.97054940 H 35.75780411 47.03755749 37.94112785 C 34.78322125 47.47769459 39.81760008 H 33.77592444 47.44601777 39.35993087 H 35.11349894 48.52203116 39.88117084 C 34.35722661 45.62115156 41.18513024 H 34.37906901 45.31381944 42.23857567 H 33.32753595 45.49848480 40.79667054 O 34.72710401 46.99587917 41.16144059 C 36.52447785 44.99412608 35.50542467 C 36.70339539 44.33542835 34.19246029 C 37.11340325 43.22288628 31.62946687 C 38.03578821 44.13196900 32.17706932 H 38.92287968 44.40562688 31.60340682 C 37.83296354 44.68597614 33.43161166 C 37.34511410 42.62319258 30.27058831 H 36.48316954 42.03418933 29.93566451 H 38.22282527 41.95995232 30.27951848 H 37.54116146 43.40164149 29.51999372 C 37.46120636 44.46340676 38.18161547 N 38.59474405 44.47595682 38.44427383 H 38.54181558 45.39768373 33.85332529 O 37.14592323 46.00158043 35.82695229 H 36.77748971 46.76478142 39.36960007 NAME = C11H15F3O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H15F3O2/c1-8(2)6-4-5-9(8,3)10(16,7(6)15)11(12,13)14/h6,16H,4-5H2,1-3H3/t6-,9-,10-/m1/s1 # SMILES : O=C1[C@H]2CC[C@@]([C@@]1(O)C(F)(F)F)(C2(C)C)C # Smarts: Unknown # Reference code: UFUXID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.69267305 43.70612972 45.81872771 H 39.98623896 43.27802824 45.09830900 H 40.10918643 44.21606311 46.59504662 H 41.23775112 42.88361005 46.30081452 C 42.67787488 44.01966433 44.09158159 C 42.05488063 43.35638093 42.85326997 H 41.41879109 42.50973587 43.14449344 H 42.85536871 42.96245021 42.21141954 H 41.44117392 44.02914772 42.24789444 F 41.43882426 47.89612543 45.44131092 F 39.74234872 46.71572885 46.16077271 F 39.62876201 47.75193820 44.24472926 O 39.90175850 45.25664862 43.56098358 H 39.67732965 45.90997426 42.87436729 O 42.04973354 46.92098074 42.37647741 C 40.45627223 47.03872222 45.05244487 C 40.99229881 45.78708455 44.29653358 C 42.17729157 46.18888198 43.33258120 C 42.67178022 45.34419494 46.11082347 H 42.21114801 46.11829123 46.73074826 H 43.06349685 44.59328501 46.80736275 C 43.63417814 42.98638896 44.70785755 H 44.15461055 43.32715453 45.60861029 H 44.39888979 42.70952031 43.96965130 H 43.08786950 42.06889793 44.96599237 C 43.37407853 45.37879517 43.77242537 H 44.17480351 45.36748663 43.02505320 C 43.78554789 45.89664681 45.17873269 H 43.85743671 46.98990141 45.20747333 H 44.77595602 45.50328266 45.43914159 NAME = C13H17NO6:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H17NO6/c1-12(2)19-10-6-5-17-11(18-6)9-13(10,20-12)7(15)3-4-8(16)14-9/h6,9-11H,3-5H2,1-2H3,(H,14,16)/t6-,9+,10+,11-,13-/m1/s1 # SMILES : O=C1CCC(=O)[C@]23[C@@H](N1)[C@@H]1OC[C@@H](O1)[C@@H]3OC(O2)(C)C # Smarts: Unknown # Reference code: UGADAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.59675915 14.54928734 20.03717691 O 2.53945164 14.11141898 24.95119906 O 4.27748648 13.36725922 21.04893952 O 7.27061406 13.96994188 22.65574732 O 7.82933530 12.41795338 21.07369513 O 7.58506972 11.15425535 24.50894217 O 5.79025014 10.38269954 23.32053304 N 4.35274272 12.86128440 24.37195683 H 3.79151623 12.03101625 24.54329960 C 6.17265236 11.24743416 24.37387171 H 5.68580237 10.90111376 25.29917549 C 5.76488938 12.69902982 24.05911826 H 6.37155062 13.34881023 24.70591679 C 3.69075467 14.05827775 24.53822018 C 4.47847261 15.26952074 24.06065435 H 5.47329475 15.30164048 24.52709482 C 4.60508515 15.22718882 22.51950711 C 4.92371289 13.84933962 21.95844228 C 6.14041675 13.09393106 22.58915329 C 6.61665628 11.94283565 21.66176662 H 5.85033774 11.79080307 20.88789954 C 6.86011178 10.59662660 22.37432893 H 6.83886904 9.76982275 21.65572327 C 8.07930531 10.56813639 23.28779271 C 8.05914343 13.78095812 21.46744480 C 7.63371168 14.72944705 20.34373804 H 3.93307144 16.16719584 24.36735209 H 3.66449813 15.53879670 22.05036160 H 5.39595845 15.92040014 22.19693163 H 7.73625045 15.77395161 20.66466720 H 8.40947205 9.53629405 23.48084766 H 8.91566913 11.16315337 22.90610603 C 9.52000276 13.95252750 21.85175568 H 9.75947513 13.30758880 22.70447271 H 9.72207509 14.99398383 22.13011846 H 10.16267149 13.68594897 21.00445868 NAME = C19H22N2O5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H22N2O5/c1-21-6-5-17-13-9-3-4-10(24-2)14(13)25-15(17)19(16(20)22)12(26-19)8-18(17,23)11(21)7-9/h3-4,11-12,15,23H,5-8H2,1-2H3,(H2,20,22)/t11-,12-,15-,17+,18-,19-/m1/s1 # SMILES : COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)C[C@@H]2[C@]1(O2)C(=O)N)C # Smarts: Unknown # Reference code: PASNIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.58947424 34.88438504 48.62281109 H 50.73318137 33.27940577 49.36438942 C 50.01595569 33.26578831 46.54369662 H 49.30874496 32.71842708 47.18678975 C 49.38985497 34.64736771 46.21249779 H 48.67214191 34.52680788 45.38475512 H 48.77447870 34.96221668 47.07152545 C 50.39747648 35.72724892 45.90280936 C 49.06436568 31.86281573 44.76040217 H 48.41088084 31.41780055 45.52235104 H 49.33536450 31.07899616 44.04015603 H 48.48161450 32.63242968 44.21325547 C 50.09129110 37.04771628 45.53520635 H 49.05426276 37.35469139 45.39211968 O 53.99088998 35.81626505 46.25323682 O 53.67208250 33.55462328 49.21146666 O 51.78832884 31.97426620 47.54287933 H 51.41343679 31.49542767 46.76857058 N 55.62254276 35.32234783 49.83933923 H 55.56220752 34.34655401 50.10811616 H 56.22242517 35.95284555 50.35695116 C 52.76075357 36.37682365 45.95437431 C 53.70411322 34.57404279 46.95907667 H 54.52770251 33.88743696 46.72014964 C 53.70586438 34.79636171 48.47647630 C 52.53053306 34.43970991 49.29617492 H 52.44159276 34.93903122 50.26799471 C 51.22925134 33.99179239 48.68911511 C 51.73927921 35.44063662 46.06875472 C 52.34343633 34.09831477 46.39236178 C 51.37210211 33.32132383 47.32060664 C 52.54921501 33.27534872 45.09810225 H 53.18040367 33.84178843 44.39934718 H 53.08379134 32.35004363 45.35852981 C 51.21998837 32.93930209 44.42320259 H 50.80777994 33.83809935 43.92062479 H 51.38247682 32.18656005 43.63833081 C 54.64784807 35.85245742 49.04918861 O 53.33660215 38.72639684 45.38829099 O 54.51907874 37.04957221 48.82217356 C 51.10612179 37.98684335 45.36803906 H 50.86485192 39.01307494 45.09172772 C 52.47028638 37.69516168 45.58021517 C 54.70141171 38.58031283 45.81550756 H 54.75820520 38.30219679 46.87494388 H 55.15457654 39.56423128 45.65578428 H 55.22896001 37.83141920 45.20825214 NAME = C4H5NO2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) # SMILES : Oc1noc(c1)C # Smarts: Unknown # Reference code: NEZNAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.27576471 18.96850106 19.43433216 H 21.50016425 16.58046575 19.28946429 C 18.67023508 19.41417684 20.61034540 C 19.70901685 18.63193339 21.18242952 C 19.92083151 17.65847066 20.24834747 C 20.84859438 16.50294801 20.17074035 H 20.21015237 18.77534560 22.13069701 H 20.29364021 15.55793624 20.09141562 H 21.47707628 16.46371104 21.06658324 O 18.11494060 20.50733601 21.17576218 H 17.43362696 20.83505604 20.56106871 NAME = C20H26O3(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H26O3/c1-11-3-7-19-10-23-17(21)15(19)13-5-8-20(19)14-12(9-22-16(13)14)4-6-18(11,20)2/h5,8,11-16H,3-4,6-7,9-10H2,1-2H3/t11-,12+,13+,14+,15+,16+,18+,19-,20+/m1/s1 # SMILES : O=C1OC[C@@]23[C@H]1[C@@H]1C=C[C@]43[C@@H]3[C@H]1OC[C@@H]3CC[C@]4([C@@H](CC2)C)C # Smarts: Unknown # Reference code: PASZEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.05683382 23.74450203 27.85986377 H 31.58967762 21.42413594 28.69451194 C 32.11309311 22.13262306 30.70673511 C 31.54011236 24.21225469 31.64822910 O 31.04413140 23.07150719 30.93268776 H 31.80314809 21.16509368 31.13827392 H 30.74679526 24.54795012 32.33109647 H 31.77066068 25.03617064 30.94969515 C 33.65437479 23.98051672 29.26998876 C 32.66812173 23.31876060 28.65320791 C 33.70911487 21.09671709 29.13844810 C 34.93595754 21.89884917 29.64217555 C 34.03919332 20.67130989 27.71764192 O 33.41052057 19.93055550 27.00196930 C 35.71643187 22.15766463 28.32035487 O 35.20735443 21.25107743 27.31662203 H 33.91859792 25.00297710 29.00395118 H 33.55248137 20.17635349 29.72273269 H 35.58288419 23.17449240 27.93637552 H 36.79004572 21.95106550 28.41834628 H 35.94586645 25.30280826 29.27888091 H 37.14679938 24.03233875 29.54515708 C 35.81039096 21.07032661 30.60352249 C 36.88075384 21.90702426 31.30767069 C 36.31772289 23.14584964 32.02734916 C 35.51499339 24.06918455 31.04978505 C 34.40464624 23.21788106 30.34154790 C 34.78912315 25.21950991 31.79744915 C 33.79025288 24.77893261 32.86787171 C 32.78793478 23.72273859 32.38746192 C 33.36515600 22.68763899 31.40662660 C 37.43322608 23.86029963 32.79943249 C 36.48194797 24.74070111 30.05304773 H 35.17494530 20.58129913 31.35744927 H 36.27932103 20.24792770 30.04070475 H 37.65509753 22.21912592 30.58767061 H 37.40601823 21.27722377 32.04158809 H 35.60660406 22.77581546 32.78288814 H 34.27423077 25.83517632 31.04336252 H 35.53587162 25.88718090 32.25125392 H 33.25030655 25.65890120 33.25072249 H 34.33775050 24.37397400 33.73239447 H 32.43174412 23.16336029 33.26711446 H 33.84508892 21.88876500 31.98020655 H 38.24667939 24.19106895 32.13914172 H 37.87407139 23.17750278 33.53873271 H 37.06773334 24.73912702 33.34649863 H 37.12074073 25.46229456 30.57841617 NAME = C16H12N6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H12N6/c1-3-7-13-11(5-1)9-17-19-15(13)21-22-16-14-8-4-2-6-12(14)10-18-20-16/h1-10H,(H,19,21)(H,20,22) # SMILES : C1=C[C]2C(=C(NN=C2)[N][N]C2=C3C=CC=C[C]3C=NN2)C=C1 # Smarts: Unknown # Reference code: UGOMOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 11.86659128 30.07494054 23.11355534 C 11.07280653 29.39889624 25.32856920 C 9.96393901 30.33210549 25.21629855 C 9.00385501 30.49144713 26.22613468 C 8.81115503 32.01569803 23.88187036 C 9.86956750 31.10121990 24.02954867 C 7.96564607 31.39963904 26.06195944 C 10.87304084 30.91288109 23.01096663 C 7.86713589 32.16398955 24.88887954 H 8.74161606 32.60602264 22.96729799 H 12.70748105 28.70085054 24.33571677 H 7.04909895 32.87388391 24.76927533 H 10.83606971 31.48541422 22.08362672 N 11.25631113 28.63839576 26.38321513 H 9.09091170 29.89312767 27.13101154 H 7.22230851 31.51935953 26.84986580 N 12.37449247 27.83360430 26.26363677 H 14.53989191 26.57887241 25.51584039 H 16.40849509 24.95264053 25.79698611 N 11.69655329 27.11465949 28.39946417 N 11.76421223 26.39705942 29.53329651 C 12.55799703 27.07310379 27.31828269 C 13.66686455 26.13989454 27.43055334 C 14.62694858 25.98055292 26.42071723 C 14.81964849 24.45630194 28.76498149 C 13.76123603 25.37078008 28.61730319 C 15.66515751 25.07236100 26.58489246 C 12.75776267 25.55911886 29.63588521 C 15.76366766 24.30801044 27.75797233 H 14.88918743 23.86597729 29.67955385 H 10.92332248 27.77114945 28.31113509 H 16.58170458 23.59811607 27.87757654 H 12.79473377 24.98658570 30.56322510 NAME = C16H12O4S2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H12O4S2/c1-5-6(2)10(18)14-13(9(5)17)21-15-11(19)7(3)8(4)12(20)16(15)22-14/h1-4H3 # SMILES : Cc1c(=O)c2sc3c(=O)c(C)c(c(=O)c3sc2c(=O)c1C)C # Smarts: Unknown # Reference code: UHAKET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.39997848 31.46994904 31.11306814 H 23.30705116 31.36464878 31.04539070 H 24.77232944 30.79067704 31.88578777 C 24.45445521 33.93477135 30.63562128 C 23.67218187 33.79239639 29.36758538 H 22.68917422 33.33760972 29.55984166 H 23.52295923 34.76916762 28.89764721 S 26.88797232 34.44677125 34.56742690 O 25.87881103 32.16959185 33.41192745 C 25.98226823 34.48090882 33.05169152 C 25.56518158 33.10583426 32.67452241 C 24.78426040 32.88205758 31.42691110 H 24.80764290 31.15759881 30.14023923 C 25.65363473 35.53093173 32.26210234 C 24.87467889 35.31132355 31.01639870 O 24.59013637 36.28559232 30.31741638 S 26.01102745 37.24913288 32.46016537 O 27.01999053 39.52633995 33.61577794 C 26.91651052 37.21502617 33.97603082 C 27.33347124 38.59011932 34.35327394 C 28.11408835 38.81393991 35.60106738 H 28.09033853 40.53836925 36.88778268 C 27.24511893 36.16500757 34.76563680 C 28.02385334 36.38464832 36.01147189 O 28.30843705 35.41037662 36.71043125 C 28.49819239 40.22607396 35.91501234 H 29.59110176 40.33145976 35.98288547 H 28.12593617 40.90533369 35.14223245 C 28.44380453 37.76123949 36.39241185 C 29.22575335 37.90366078 37.66064216 H 30.20868392 38.35873795 37.46868713 H 29.37510853 36.92687811 38.13050313 H 28.70653212 38.56312352 38.37178022 NAME = C9H6Cl2N2S:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H6Cl2N2S/c10-6-1-2-8(7(11)5-6)13-9-12-3-4-14-9/h1-5H,(H,12,13) # SMILES : Clc1ccc(c(c1)Cl)Nc1nccs1 # Smarts: Unknown # Reference code: QECYUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 29.69507462 17.51244344 32.87586777 N 29.34687349 19.69148450 31.15770821 N 31.21387437 18.32434082 30.94467322 C 27.41045730 19.75576224 32.69323503 C 30.09013500 18.61049412 31.56718843 C 31.14446763 16.63226148 32.53901177 C 31.80038004 17.21664033 31.49140634 H 27.75629371 18.89462875 33.25872278 H 31.41261442 15.76037872 33.12459343 H 32.74104678 16.86014841 31.07711128 Cl 28.51803718 22.02156337 29.56741141 C 27.64121242 21.36835107 30.92543739 H 26.09121751 22.84610712 30.75787468 C 28.15834109 20.23712894 31.60389417 C 26.45449999 21.97981906 31.30521920 C 25.74143195 21.46930885 32.39025814 C 26.21863584 20.36021180 33.08328486 H 29.77347698 20.16683841 30.36310330 H 25.66248516 19.96447928 33.93043368 NAME = C19H17NO6:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H17NO6/c1-23-14-4-6-15(7-5-14)25-11-12-9-18(21)26-17-10-13(3-8-16(12)17)20-19(22)24-2/h3-10H,11H2,1-2H3,(H,20,22) # SMILES : COC(=O)Nc1ccc2c(c1)oc(=O)cc2COc1ccc(cc1)OC # Smarts: Unknown # Reference code: PAWCAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.37767251 28.34430726 44.81111054 O 23.52797220 31.12815802 46.10748816 N 29.69317071 34.60861086 42.61594045 C 28.72071681 33.80378933 43.21353820 C 27.53978022 34.44239682 43.65184467 C 26.53203839 33.71270933 44.25244206 H 25.63345625 34.23426278 44.57961395 C 26.64780562 32.32132997 44.44553578 C 27.83854357 31.70792715 43.99813081 C 28.86779872 32.42607896 43.38966781 H 29.76436737 31.90867536 43.06275717 C 27.09542681 29.51888049 44.73406893 C 25.87555550 30.15014504 45.19133839 H 25.14269919 29.49291049 45.64972838 C 25.64608156 31.48445334 45.06156945 C 24.36912626 32.11478353 45.54470635 H 23.86327936 32.61640091 44.69745134 O 18.55004791 32.53885195 48.11660170 C 20.57522924 33.14710954 47.09589582 H 20.20017894 34.16975366 47.08903050 C 19.76930878 32.13945872 47.63447915 C 20.24274813 30.81948660 47.64867264 H 19.64254757 30.01094648 48.06004265 C 17.70175157 31.54062654 48.67048295 H 18.16427978 31.05219765 49.54369795 H 16.79458181 32.06335679 48.98962202 H 17.43463416 30.77408715 47.92480200 H 24.60445851 32.89560214 46.29333395 C 22.30496507 31.53381548 46.59153720 C 21.83475633 32.85359586 46.57664429 H 22.43327429 33.66407506 46.16623298 C 21.50184302 30.52586632 47.12954904 H 21.87698194 29.50320515 47.13633935 H 29.48032688 35.59727047 42.53899688 H 27.42446992 35.51814773 43.51433317 O 31.39626437 33.11931160 42.08622390 H 32.77152832 34.43078873 40.21047664 C 30.92087121 34.23685467 42.10872593 O 31.53150385 35.35928509 41.62298967 C 32.83481179 35.12693613 41.05580362 H 33.18075310 36.10784678 40.71881901 H 33.51829483 34.71671261 41.80930994 NAME = C13H19NO9S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C13H19NO9S/c1-13(2)20-10-9(23-24(4,16)17)8(19-12(10)21-13)7-5-6(14-22-7)11(15)18-3/h7-10,12H,5H2,1-4H3/t7-,8-,9+,10-,12-/m1/s1 # SMILES : COC(=O)C1=NO[C@H](C1)[C@H]1O[C@H]2[C@@H]([C@H]1OS([O])([O])C)OC(O2)(C)C # Smarts: Unknown # Reference code: PAWROU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.59402323 16.34632414 15.26318640 H 12.83369005 17.06185724 14.47234051 H 11.51123549 16.30456460 15.43372875 H 12.95168285 15.34314059 15.00058775 O 14.52659032 16.86470595 20.74924039 N 13.78038915 16.13441448 19.84961504 C 13.84437871 16.67893195 18.68124417 C 14.67118459 17.93966497 18.63384801 H 15.43429420 17.91661562 17.84624910 C 15.27314956 17.92953721 20.04011002 C 16.74939673 17.55127116 20.07857141 H 16.88918430 16.59025267 19.54757946 C 15.05172229 17.36671703 23.98566226 H 14.32618886 18.10284937 23.62786645 H 15.03351084 16.47000282 23.35877866 C 13.10074775 16.06373590 17.55347176 O 12.44253874 15.04747790 17.59053995 H 14.03643409 18.81550969 18.44157684 H 15.11114759 18.85799463 20.59841181 C 18.84839252 17.69025963 21.17768983 H 19.38721301 18.06892089 22.05901467 C 17.37410752 17.40358392 21.47198205 H 17.23435864 16.40836760 21.90769362 O 19.80320260 18.18230983 19.10031329 C 20.21330748 16.84773807 19.47914748 O 19.43561919 16.51075588 20.64361926 O 17.65647892 17.10642975 24.31103338 C 21.69861881 16.88156766 19.82302826 H 22.04277834 15.88300493 20.11896820 H 21.87790831 17.57750465 20.65167637 H 22.28129276 17.21499442 18.95543684 C 19.86933103 15.86085619 18.37370760 H 20.44311673 16.09154369 17.46807288 H 18.80057916 15.92129078 18.13770442 H 20.10758383 14.83821099 18.69101091 H 14.86249169 17.11040850 25.03384997 S 16.67660101 18.10115367 23.93392450 O 17.49040657 18.59862875 19.43862642 C 18.81981711 18.65648725 19.97903126 H 19.02873555 19.71225171 20.18805749 O 16.84668754 18.43695668 22.34320905 O 16.63144758 19.39509264 24.56286161 NAME = C24H16S8:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C24H16S8/c1-2-18-4-3-17(1)25-27-19-5-7-21(8-6-19)29-31-23-13-15-24(16-14-23)32-30-22-11-9-20(10-12-22)28-26-18/h1-16H # SMILES : S1Sc2ccc(cc2)SSc2ccc(cc2)SSc2ccc(SSc3ccc1cc3)cc2 # Smarts: Unknown # Reference code: PAWTEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.58822935 43.87791246 35.80710619 S 48.90689791 41.68782462 43.64451919 S 49.81563600 40.65603250 42.14710081 S 40.33113047 40.65604437 38.43933192 S 45.96865921 36.16029460 39.81181741 S 44.17812900 36.16028132 40.77453259 H 47.55853342 43.87792134 44.77929153 C 48.64960251 39.41128110 41.61172433 C 41.49716613 39.41128244 38.97467854 C 47.30635651 39.37082270 41.98932393 C 42.84041056 39.37083248 38.59707244 H 46.91393747 40.10819642 42.68894917 H 43.23282529 40.10821417 37.89745327 C 46.46345990 38.38594863 41.47751837 C 43.68331239 38.38595339 39.10886020 H 45.41706956 38.35920921 41.78009076 H 44.72970018 38.35922088 38.80627839 C 46.95724326 37.43379789 40.58417736 C 43.18953638 37.43378866 40.00219030 C 48.30840633 37.46746300 40.21030039 C 41.83837577 37.46744717 40.37607606 H 48.70845950 36.72012695 39.52379843 H 41.43832633 36.72010257 41.06257090 C 49.14965327 38.45046928 40.72105049 C 40.99712348 38.45045830 39.86534334 H 50.20075537 38.46395431 40.42977159 H 39.94602323 38.46393531 40.15662926 C 42.25334921 42.93232750 37.72911576 C 42.81403501 43.89214148 36.87418333 C 43.65550527 44.87503662 37.38475585 H 44.08093767 45.62162458 36.71285064 S 45.05952985 46.18336642 41.30954086 S 45.08727513 46.18335641 39.27682731 C 46.20069462 44.90963005 41.83016846 C 43.94609591 44.90962748 38.75621297 C 46.76639919 43.95830439 40.97963075 C 43.38038844 43.95831141 39.60675989 H 46.55266271 43.98569368 39.91156408 H 43.59413779 43.98570690 40.67482381 C 47.60953128 42.97351470 41.49120081 C 42.53724465 42.97352524 39.09520213 H 48.05002340 42.23673523 40.82014348 H 42.09675266 42.23675440 39.76626914 C 47.89341547 42.93232179 42.85728994 C 47.33273140 43.89214466 43.71221351 C 46.49127342 44.87504345 43.20162867 H 46.06584563 45.62164679 43.87351988 NAME = C17H12Cl2N6O3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H12Cl2N6O3/c1-10-16(17(26)22-20-9-11-2-7-14(18)15(19)8-11)21-23-24(10)12-3-5-13(6-4-12)25(27)28/h2-9H,1H3,(H,22,26)/b20-9+ # SMILES : O=C(c1nnn(c1C)c1ccc(cc1)N(=O)=O)N/N=C/c1ccc(c(c1)Cl)Cl # Smarts: Unknown # Reference code: PAXHON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.96139212 50.89256619 40.43667522 N 12.07660502 51.20332964 40.85833253 N 14.22874694 48.14135371 45.09858461 C 12.41746192 48.57033174 43.50603925 H 11.86760510 47.71006628 43.87981021 C 11.89289887 49.32878966 42.46549709 H 10.92678853 49.09675603 42.02401116 C 12.63518337 50.39666668 41.96845870 C 13.88897588 50.72557489 42.47982638 H 14.43503460 51.56620459 42.05865249 C 14.40640143 49.97544500 43.52800945 C 13.66695495 48.90285179 44.04280144 C 12.23413729 47.80698688 46.64334969 H 12.16288340 47.66320179 47.72608523 H 11.84956576 48.79811549 46.37074424 H 11.58707889 47.05137558 46.17508149 N 16.21368965 45.16339534 49.63816393 C 17.42258935 44.76281884 49.84793668 C 16.82790172 43.71535928 52.03434570 H 15.79634086 44.03587282 51.90116661 Cl 19.01110303 41.70895944 54.75351770 Cl 15.98786512 42.64906476 54.36263173 C 17.78137312 44.02313373 51.04908307 C 19.10900276 43.60369446 51.23472939 H 19.86155106 43.83441112 50.48007698 C 19.47641494 42.89545816 52.37251875 H 20.50440103 42.56920502 52.51850989 C 18.52640398 42.59095194 53.34941989 C 17.19230288 43.00765600 53.17282076 N 15.57705650 47.85246229 45.05830576 N 15.84954840 47.17651209 46.12696676 H 15.37955521 50.20618823 43.95474018 C 13.65289319 47.63709697 46.23418109 O 13.72001241 46.16736554 48.87661441 N 15.98095816 45.83865280 48.49900671 C 14.71557101 47.01840269 46.88003364 C 14.71641948 46.30918031 48.18052057 H 18.23188750 44.96488232 49.12502827 H 16.73224809 46.02756158 47.82464664 NAME = C17H11N5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H # SMILES : N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N # Smarts: Unknown # Reference code: UKAKIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.26639335 37.66366697 21.65813610 C 19.10473761 36.24108955 23.29457684 N 21.16006357 36.73631820 21.22744479 C 17.74428098 36.00693045 23.07042581 H 17.10931737 36.81245017 22.69873970 C 19.68623296 37.61779672 23.00247481 H 18.84614947 38.32749246 22.96128890 C 19.91178063 35.20096769 23.77024155 H 20.97224674 35.37495093 23.94392087 C 19.37079738 33.94494505 24.01279810 H 19.99819103 33.13399476 24.37824363 C 20.63954647 38.10482337 24.08708805 C 18.00209332 33.71458701 23.78709800 C 17.43974758 32.42737025 24.04434928 C 21.43085799 37.15839244 19.99421287 H 22.12522718 36.62363050 19.35423913 C 17.18766584 34.75552784 23.31290367 H 16.12792513 34.57570685 23.14143357 C 20.11420851 38.34292228 25.36548728 H 19.05438152 38.17022408 25.55749524 N 20.77462767 38.28883676 19.60918561 C 20.05207138 38.57966882 20.68061195 H 19.37450987 39.42032007 20.79505410 C 20.92742927 38.78905016 26.39785552 H 20.51485751 38.97469593 27.38792791 C 22.00113015 38.32092550 23.85835662 H 22.42576410 38.12875775 22.87506345 C 22.82795321 38.76649325 24.88653071 H 23.88870750 38.93154763 24.70600885 C 22.29752698 39.00395780 26.16372559 C 23.14181038 39.46179080 27.22016182 N 23.82912718 39.83592537 28.08302990 NAME = C18H22O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H22O3/c1-4-18-11-14(19)9-8-13(18)7-5-12-6-10-15(20-2)17(21-3)16(12)18/h4,6,10,13H,1,5,7-9,11H2,2-3H3/t13-,18+/m0/s1 # SMILES : C=C[C@@]12CC(=O)CC[C@@H]1CCc1c2c(OC)c(cc1)OC # Smarts: Unknown # Reference code: PAZGEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.95348978 38.17621735 47.42860439 C 40.85315017 39.00145252 47.42373695 C 40.58921736 40.47259085 47.14950990 C 40.81379789 39.75962005 44.25238863 H 39.57061503 40.58616456 46.76524591 H 40.61448543 40.97260485 48.13276163 H 40.17223550 39.11159051 44.84902171 H 39.69836501 42.87327160 43.31423316 O 38.70769280 45.07113207 45.43379934 O 39.23470864 42.42596086 45.30688640 C 40.18463906 43.27327495 45.81957732 C 39.91886646 44.65740078 45.91917123 C 40.85819079 45.49666466 46.51842723 C 38.39519078 46.45500385 45.53459262 C 38.83385154 42.61261896 43.94207557 H 40.67589910 46.56536733 46.60735954 H 38.37354546 46.79000664 46.58395684 H 37.39657661 46.56607176 45.10021130 H 39.10866439 47.07589001 44.96914232 H 38.43602535 41.64592981 43.61359431 H 38.06519931 43.39069590 43.85424954 C 41.61184305 41.19965320 46.22639057 C 43.07509192 40.82657783 46.64859786 C 43.26493770 39.30743362 46.75706637 C 42.28955122 38.63900505 47.73678309 C 41.49456825 40.78405615 44.77038632 H 42.82235776 41.40462925 48.74101321 H 44.50073883 41.21681049 48.22913735 H 43.73401934 41.17054355 45.83147230 H 44.30073098 39.09844749 47.06355104 H 43.13446938 38.85337666 45.76459815 H 42.49441990 38.98326546 48.76584126 H 42.38538731 37.54640515 47.73590314 H 42.10624571 41.39835104 44.10040429 C 41.37476182 42.72139437 46.33905758 C 42.02444557 44.94844358 47.04301581 C 42.29597743 43.58095767 46.97613557 C 43.57832563 43.07114979 47.59294019 C 43.51544806 41.58350636 47.90371027 H 42.74457245 45.60624698 47.53240515 H 43.79855608 43.65495968 48.49859525 H 44.41922954 43.25611683 46.90101352 NAME = C16H12N2S3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H12N2S3/c1-3-7-13-11(5-1)17-15(20-13)9-19-10-16-18-12-6-2-4-8-14(12)21-16/h1-8H,9-10H2 # SMILES : S(Cc1nc2c(s1)cccc2)Cc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: ULEQOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 33.57375184 35.44711455 34.13719301 S 31.89812358 38.44878377 35.42954286 C 31.86204400 37.20632749 34.07483041 H 31.17759200 36.39214976 34.34337856 C 33.19314700 36.62388391 33.73589295 H 35.12727347 33.26793952 34.70525848 H 31.43217221 37.76325606 33.23176868 C 37.56651268 35.00625715 33.03855393 H 38.61508580 34.91441366 32.75644582 C 36.94769686 33.96793446 33.75670304 H 37.52737908 33.08760116 34.03148592 S 35.02410114 37.69349076 36.60729973 N 33.73194523 35.59597677 37.46550466 C 32.20200998 37.43513802 36.91573183 H 31.45437994 36.63626293 37.00073059 S 34.40148532 37.55320614 32.84459246 C 33.55820385 36.81150157 37.04263221 C 35.07110415 35.25898596 37.46500553 C 35.94869774 36.28270752 37.01854646 C 37.32512732 36.06837212 36.91491060 H 37.99220703 36.84918159 36.55293818 C 37.82047563 34.81797654 37.27323297 H 38.89019611 34.62599162 37.19456675 C 36.96421248 33.80005109 37.72766098 H 37.38267541 32.83189240 38.00156737 C 35.59410007 34.00950470 37.82651564 H 34.91737754 33.22740499 38.16811218 C 34.88796271 35.20512239 33.79336289 C 35.52624849 36.25165827 33.07427722 C 36.86605645 36.15709236 32.68786084 H 37.35363994 36.96063209 32.13773045 C 35.61430426 34.05476584 34.13216953 NAME = C11H8N2O2S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H8N2O2S/c16-11(14-9-5-1-3-7-12-9)15-10-6-2-4-8-13-10/h1-8H # SMILES : S=C(Oc1ccccn1)Oc1ccccn1 # Smarts: Unknown # Reference code: QEGBUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.08777838 28.21985424 26.26084610 H 21.05858367 30.44382253 25.65288410 O 25.57811850 25.92606132 26.37567487 H 28.19519167 26.20061572 26.58909480 N 25.70055235 24.77097305 28.36237937 C 26.35813440 25.44751912 27.44161873 C 27.73879561 25.62813379 27.39366466 C 28.48316501 25.05653168 28.42081859 C 27.81992796 24.34338583 29.42168499 C 26.43347353 24.22771934 29.34781572 H 29.56694473 25.16712620 28.43961852 H 28.36669655 23.88142672 30.24224587 H 25.87599905 23.67340877 30.10544231 O 24.40075714 27.36781749 25.31643612 N 24.54248019 29.41300692 24.27032464 C 25.14305158 27.20106939 26.42964963 C 23.84585160 28.63582779 25.07579273 C 22.59089351 28.92769846 25.60571701 C 22.75070685 31.01366282 24.42527362 C 23.99399675 30.59719773 23.95408131 H 22.35084064 31.98436642 24.13629265 H 24.58306058 31.23225269 23.28943193 S 25.44938075 28.30921401 27.59723193 NAME = C18H18O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18O4/c1-20-10-21-16-8-4-6-12-17(16)14(19)9-13-11-5-2-3-7-15(11)22-18(12)13/h4,6,8-9,19H,2-3,5,7,10H2,1H3 # SMILES : COCOc1cccc2c1c(O)cc1c2oc2c1CCCC2 # Smarts: Unknown # Reference code: PEBDAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.98739355 33.71224188 33.29439754 H 22.06698715 32.51377267 32.38543869 O 20.57020394 34.74969965 32.11290536 H 15.78159063 38.03564340 33.30478681 C 20.88188696 34.05939164 33.26280115 C 19.45574169 35.49693085 32.42608793 C 18.79150779 36.36034522 31.53972404 C 17.63958872 37.05355149 32.06786476 C 16.96471222 37.93410113 31.16843376 C 13.36795782 38.78252872 30.17838912 H 13.56394736 37.76979154 30.55998588 H 12.81201862 38.71632029 29.23804604 C 17.24555153 36.82865501 33.44027618 C 19.07044913 35.28185704 33.74809713 C 19.20844608 36.56411444 30.20124359 H 20.08251296 36.02710347 29.83706343 C 18.51059169 37.42094077 29.38271182 H 18.82283968 37.56979965 28.34932874 C 17.37503302 38.10798952 29.85871003 C 21.94210678 32.26317138 34.55736353 H 21.19401639 31.47253077 34.38606696 H 22.90108389 31.75613683 34.73311348 C 20.15054599 33.72682927 35.64115822 H 19.35976185 32.97184850 35.79444052 C 21.53894811 33.07919002 35.79560563 H 21.55581640 32.43729783 36.68790087 O 16.16445341 37.45361386 33.99425892 C 17.94623792 35.96145034 34.25950459 H 17.60795765 35.82503648 35.28557710 C 20.01811814 34.33998476 34.28222234 H 19.99685577 34.48587832 36.42374035 H 22.28781050 33.87037092 35.96408380 O 15.85852875 38.60247437 31.68586722 O 14.58470529 39.47337825 29.88186841 C 15.35353433 39.76023531 31.00578122 H 14.76022301 40.27391905 31.78124053 H 16.19191365 40.38313302 30.66582411 H 12.76951711 39.34007778 30.91921385 H 16.80531325 38.74414082 29.18650876 NAME = C4HIN2O4S:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C4HIN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H # SMILES : O=N(=O)c1sc(c(c1)N(=O)=O)I # Smarts: Unknown # Reference code: DIMYUT10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.30496135 20.61886939 20.73336419 O 24.33417860 20.02504644 21.20674110 O 25.50545294 20.82014352 19.53390286 S 27.64705440 21.75436230 23.77031149 C 26.27355649 21.01411259 23.04961741 C 26.31129787 21.13320100 21.66042294 C 27.44880876 21.82192136 21.17824941 C 28.25148001 22.21128069 22.21566265 N 29.49695475 22.93373054 22.13668159 O 29.90791703 23.24851239 21.02035646 O 30.05326390 23.17830436 23.21627981 H 27.65256474 22.01280483 20.12924483 NAME = C4H4O2:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/C4H4O2/c5-3-1-2-4(3)6/h1-2H2 # SMILES : O=C1CCC1=O # Smarts: Unknown # Reference code: NIKVUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.63143979 26.36818157 23.66758160 C 21.02534620 27.08242104 22.29486185 C 19.32074154 27.19344662 23.69313209 H 18.42459349 26.56029894 23.66343661 H 19.04314996 27.68223855 21.50847371 C 19.70305452 27.88652023 22.36147271 H 19.87201576 28.96966519 22.41657330 H 19.25299245 27.84799510 24.57161092 O 21.94838769 27.02514632 21.53307980 NAME = C21H18BrNO2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H18BrNO2/c1-11-3-6-17(16(22)7-11)23-18-9-13-4-5-14-12(2)8-20(24)25-21(14)15(13)10-19(18)23/h3-8,18-19H,9-10H2,1-2H3/t18-,19+,23+/m1/s1 # SMILES : Cc1ccc(c(c1)Br)N1[C@H]2[C@@H]1Cc1c(C2)ccc2c1oc(=O)cc2C # Smarts: Unknown # Reference code: PEMXUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 63.50286752 56.58753298 57.98921930 C 64.29319681 56.43237384 56.86472107 C 65.22099966 57.41658952 56.48235474 C 66.08476823 57.17952778 55.26836887 H 64.19615818 55.53341173 56.25513110 H 65.53934771 56.55659214 54.54450371 H 66.97593998 56.59845294 55.56526002 C 62.81662976 57.99177662 59.97040066 C 63.60607046 57.74634607 58.78188996 C 61.81056451 56.98105484 60.43565939 H 62.79127182 55.80917704 58.26021456 H 61.30448958 57.32280885 61.34488167 H 62.28871293 56.01427506 60.65021890 H 61.04751153 56.79763312 59.66530095 C 65.34327835 58.58788528 57.24138300 C 66.56548614 58.44493033 54.60332091 C 66.67171813 59.69594761 55.40766868 C 66.30291615 59.69095239 56.87181509 N 65.58663004 59.52776889 54.44423890 C 65.52244171 60.32001290 53.28993553 C 65.78085803 61.70126716 53.35191390 C 65.63402904 62.52256684 52.24064290 C 65.22582341 62.00594521 51.00377180 C 64.95463092 60.63535214 50.93273143 C 65.09313083 59.81562918 52.04983480 C 65.09672442 62.88602789 49.78877057 H 65.87612332 60.66198376 57.15930648 H 66.08582113 62.12922993 54.30702315 H 64.62172088 60.19387330 49.99376798 H 64.50897280 62.39934579 49.00077634 H 64.60947501 63.83926617 50.03441946 O 64.70122283 59.88216317 59.09327976 C 63.95631731 60.16704887 60.25340986 C 63.00380447 59.15523883 60.65413992 C 64.53458570 58.72836052 58.38210953 O 64.17841712 61.22174299 60.80809805 H 62.43396349 59.38565201 61.55268473 H 67.28606751 58.31773870 53.79135709 H 67.46977417 60.38959018 55.12660543 H 67.23064398 59.59179578 57.46175909 H 65.84085838 63.58934013 52.33848069 H 66.08344368 63.12609710 49.36431064 NAME = C19H26O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H26O3/c1-12(2)16-11-10-13(3)17(18(16)21)19(22-14(4)20)15-8-6-5-7-9-15/h5-9,12-13,16-17,19H,10-11H2,1-4H3/t13-,16-,17+,19+/m1/s1 # SMILES : CC([C@H]1CC[C@H]([C@@H](C1=O)[C@H](c1ccccc1)OC(=O)C)C)C # Smarts: Unknown # Reference code: PEQDOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.02732126 30.84743379 35.51551282 C 34.71055587 32.71276352 36.35435773 H 34.66322775 33.96005702 41.67505561 H 33.73868789 32.96783820 36.77997869 H 34.18872020 31.33904096 41.22268255 C 34.40653161 36.64939870 36.25000395 C 34.57358440 37.75411989 35.23974141 H 33.76178217 38.47826743 35.35072714 H 34.52150248 37.31968124 34.23135750 O 33.36505795 36.35698060 36.80186473 H 34.18037147 35.50526095 39.84413167 H 34.90307485 36.39646168 41.17149349 H 34.57181760 34.81341423 37.78931979 C 36.11618656 31.20372481 35.09855164 C 37.19243911 32.07846212 35.26500752 C 37.02956044 33.26420023 35.97872475 H 36.24896663 30.27323213 34.54676475 H 38.16676045 31.83118194 34.84389278 H 37.88056837 33.93075067 36.11533592 C 37.00472676 33.84310063 39.19459489 C 35.87093359 33.23334619 40.01305217 C 35.78582277 33.59051241 36.53602717 C 36.21489774 31.83409037 40.55429959 C 35.21916882 31.34368687 41.61183264 C 36.29482123 30.83190594 39.39270621 O 38.15451781 33.43791290 39.23402754 H 34.99304965 33.13736489 39.34781991 H 37.21322278 31.89930346 41.01632252 H 35.23230329 31.95749355 42.52182275 H 35.45915653 30.31387811 41.91014922 H 36.61020238 29.84257965 39.75136440 H 37.00755661 31.15273884 38.62344945 H 35.31234081 30.71467107 38.91043610 H 35.54860757 38.24304661 35.34042970 C 36.64143176 35.11221080 38.42402818 C 36.19859577 36.19853714 39.44772431 C 35.12143500 35.64303369 40.39969934 C 35.50453564 34.31480320 41.06506497 C 35.57438926 34.84805186 37.34595079 C 37.41257044 36.76151536 40.19729825 O 35.59227931 36.00584154 36.44692623 H 37.56073973 35.44446069 37.92077142 H 35.75120074 37.02644573 38.87405912 H 36.35381460 34.44951129 41.75422258 H 38.13311551 37.20545230 39.49715068 H 37.94901401 35.98912387 40.76553188 H 37.10317524 37.54377333 40.90383843 NAME = C16H24N2O5S2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C16H24N2O5S2/c1-3-5-14-6-4-7-15(12-23-25(17,21)22)18(14)24(19,20)16-10-8-13(2)9-11-16/h3,8-11,14-15H,1,4-7,12,17H2,2H3/t14-,15-/m1/s1 # SMILES : C=CC[C@@H]1CCC[C@@H](N1S(=O)(=O)c1ccc(cc1)C)COS([O])([O])N # Smarts: Unknown # Reference code: PERQOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.35115378 46.59984232 40.66727476 O 48.94722162 44.97905255 40.38179398 O 47.28124908 46.61896896 39.41050511 C 46.75126804 44.05392701 39.29539594 C 47.21311446 42.74479307 39.45832885 H 48.13390274 42.56022985 40.00925831 C 46.49762941 41.69170633 38.89394624 H 46.86265922 40.67141226 39.02091836 C 45.32464399 41.91879328 38.15927715 C 44.89037322 43.24256535 37.99765428 H 43.98853138 43.44430030 37.41765476 C 45.59298468 44.30764275 38.55569887 H 45.25833173 45.33313962 38.40816577 C 44.57727477 40.77696062 37.52602323 H 44.98047087 40.55480258 36.52625177 H 43.51230256 41.01016880 37.40341923 H 44.66278748 39.85932570 38.12157162 S 49.28030789 44.67164806 45.97199175 N 46.83518689 45.51826758 41.61207728 C 47.19846297 44.52765851 42.64340612 H 47.97108339 43.88350224 42.20565285 C 46.00669432 43.65466080 43.06041325 H 45.80395484 42.94579365 42.24282273 H 46.30024027 43.05677134 43.93364878 C 44.74401529 44.47224655 43.33493911 H 43.90869588 43.80082793 43.57792951 H 44.88079910 45.11426651 44.22098903 C 44.39600663 45.31847252 42.10946166 H 43.50213087 45.93116992 42.29115382 H 44.16090109 44.64790628 41.26828036 C 45.54564019 46.24524697 41.68698557 C 47.89475786 45.24607954 43.80835625 H 48.71796953 45.86091432 43.42571066 H 47.19819131 45.88223173 44.37737296 O 48.41395526 44.20776018 44.67742304 O 49.77817837 43.43307014 46.49451494 O 50.11808761 45.78231444 45.60156243 N 48.19598358 45.26519549 47.07607852 H 47.83145525 46.18401798 46.83263149 H 47.47447510 44.59368680 47.33262110 C 45.66991069 47.51980880 42.56137922 H 45.70900229 47.26338884 43.63068056 H 46.62958781 47.99188836 42.30208020 C 44.54879407 48.48326926 42.31871555 H 44.48378591 48.89109654 41.30420903 C 43.64567553 48.86011978 43.22705272 H 43.67238667 48.47911315 44.25027822 H 42.85317044 49.56846489 42.98744194 NAME = C12H9F3N2Si:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H9F3N2Si/c13-18(14,15)12-9-5-4-8-11(12)17-16-10-6-2-1-3-7-10/h1-9H/b17-16+ # SMILES : F[Si](c1ccccc1[N][N]c1ccccc1)(F)F # Smarts: Unknown # Reference code: QELCIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 21.44720569 16.92877231 14.92428755 C 22.19205114 19.32180681 15.90965148 C 22.72015807 19.59279763 14.64665180 H 22.64021328 18.84464964 13.85856141 F 19.73678545 17.71229760 16.52384514 N 21.80475612 20.10642646 18.19923824 N 21.25199259 18.97743343 18.32490191 C 20.71311930 18.67331316 19.59434907 C 20.80448915 19.55528523 20.68759568 H 21.30876940 20.50999210 20.55541432 C 20.25376575 19.19196281 21.90819352 H 20.32422904 19.87256619 22.75652919 C 19.60961420 17.95628636 22.05546416 H 19.17995359 17.67829059 23.01768340 C 19.51971820 17.08257416 20.97133266 H 19.01976172 16.12114238 21.08224402 C 20.06929960 17.43475630 19.74121065 H 20.00285188 16.76074641 18.89115527 F 22.08343229 16.66286262 17.29579274 C 23.46365490 21.78540208 15.38134868 C 22.94369086 21.53687765 16.65068407 C 22.31534647 20.31338126 16.90186164 H 23.01249700 22.26951642 17.45424456 C 23.35219128 20.81641416 14.38265479 H 23.75888357 21.00981513 13.39008042 H 23.95607417 22.73426791 15.17054995 NAME = C18H18N4O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H18N4O/c1-2-6-13(7-3-1)16-12-23-18-11-10-17(21(16)18)22-15-9-5-4-8-14(15)19-20-22/h1-9,16-18H,10-12H2/t16-,17-,18-/m1/s1 # SMILES : c1ccc(cc1)[C@H]1CO[C@H]2N1[C@@H](CC2)n1nnc2c1cccc2 # Smarts: Unknown # Reference code: PETQUA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 56.83328022 54.43401703 52.43856208 H 56.15608896 54.81489403 53.22503597 N 57.31987671 55.54037109 51.59751007 C 58.65713591 55.91720953 52.07473215 H 59.41992828 55.58697970 51.34506944 C 58.79251814 55.04061519 53.34873451 H 59.82268868 54.72352145 53.54469306 H 58.40629464 55.58988810 54.22789525 C 56.16595837 53.43814586 51.50056667 H 55.09153206 53.65150292 51.43439221 H 56.29692660 52.41522035 51.87069907 C 56.84846520 53.69238530 50.14898878 H 56.22603279 53.41813560 49.29243550 H 57.79454691 53.13880833 50.08833188 C 57.18604509 55.19160321 50.18576805 H 58.12477534 55.41697585 49.65831050 N 54.88200274 55.57634021 49.35278078 C 58.84456037 57.39727434 52.32029934 C 59.22311339 60.13852333 52.79058343 H 59.36715074 61.20462696 52.96532633 C 57.95522746 59.56899739 52.92922655 H 57.10503579 60.19177852 53.20761858 C 57.76728948 58.20802766 52.69493924 H 56.77425723 57.76425468 52.76191679 N 56.16270885 56.02039626 49.53370690 N 54.15126455 56.54203824 48.88646666 C 54.94290487 57.66596554 48.76557170 C 54.63264326 58.95904281 48.31999617 H 53.62504475 59.20596731 47.98892050 C 55.65617022 59.89524766 48.32627332 H 55.45742517 60.91318852 47.99228151 C 56.95988321 59.56185891 48.76266133 H 57.73048528 60.33234165 48.76173757 C 57.28564481 58.28632923 49.20320613 H 58.28766478 58.05326861 49.55747192 C 56.25007122 57.34188373 49.19259598 C 60.11175321 57.97470148 52.18069411 H 60.95578170 57.35311699 51.87377168 C 60.30280144 59.33744273 52.41542799 H 61.29401387 59.77523772 52.29631177 NAME = C18H16O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H16O2/c1-13(14-9-5-3-6-10-14)16-18(2,17(19)20-16)15-11-7-4-8-12-15/h3-12H,1-2H3/b16-13-/t18-/m0/s1 # SMILES : C/C(=C\1/OC(=O)[C@@]1(C)c1ccccc1)/c1ccccc1 # Smarts: Unknown # Reference code: USAFUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.05454899 35.98173502 36.65560100 H 34.86605912 35.63998536 38.38304438 H 34.00905188 34.65694930 37.18469276 H 29.72440754 36.02771941 41.61366993 C 31.23163798 35.10023425 40.37280636 H 31.18162947 34.13901906 40.88475458 C 32.11813210 35.26695248 39.31037150 H 32.74348107 34.42641034 39.01337731 O 31.99859547 38.49233445 36.33073665 O 32.13707343 39.72908190 34.36217646 C 32.56038347 38.90842013 35.11540693 C 33.75956469 37.93630202 35.23716469 C 33.04623175 37.54709953 36.52034068 C 33.75758201 36.86002311 34.14018905 H 32.79647475 36.33177661 34.11736737 H 33.92426826 37.30998730 33.15435501 H 34.55488370 36.12962645 34.32280726 C 33.16059107 36.63200851 37.49547855 C 35.07993331 38.68325207 35.36512290 C 35.67435575 39.24028323 34.22274599 H 35.19367073 39.13508180 33.25069147 C 36.86899563 39.95135362 34.31876908 H 37.31323652 40.38024040 33.42062373 C 35.70077146 38.87315026 36.60557327 H 35.23865897 38.47042801 37.50596558 C 32.20614360 36.48881997 38.61502026 C 31.37921818 37.54589863 39.04646371 H 31.43082270 38.51119194 38.54935718 C 30.49966177 37.37837582 40.11252497 H 29.87642523 38.21579841 40.42677913 C 30.41533552 36.15492102 40.78055397 C 37.49069697 40.11954315 35.55744711 H 38.42645834 40.67312578 35.63112412 C 36.89991907 39.58106718 36.69984191 H 37.37004024 39.71364713 37.67423882 NAME = C7H3F11N2OS:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C7H3F11N2OS/c8-2(9,3(10,11)6(13,14)15)4(12)5(21,7(16,17)18)20-1(19)22-4/h21H,(H2,19,20)/t4-,5-/m0/s1 # SMILES : N[C]1S[C@@]([C@]([N]1)(O)C(F)(F)F)(F)C(C(C(F)(F)F)(F)F)(F)F # Smarts: Unknown # Reference code: QELWUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 24.11037296 33.69992931 22.84426479 F 27.88403041 31.58389524 22.75028899 F 30.17682668 29.87940998 22.59492427 O 25.15898978 31.19634444 22.67437262 H 24.21849509 31.08463888 22.45353881 S 25.90894782 30.19705626 25.94086927 F 27.06857009 32.48799232 25.34946451 F 25.02543115 34.13968500 24.77546632 F 27.27387381 29.55360437 23.36170879 F 28.79986073 30.16283882 25.84527174 F 29.64342657 31.81866114 24.65303691 F 31.22852696 29.73411824 24.50559712 F 29.61507636 28.34051026 24.04809584 N 24.01758231 31.56895318 24.68648067 N 23.26617130 30.22266002 26.43519659 C 24.23829570 30.74848169 25.65057268 C 25.18241674 31.86455666 23.91705674 C 26.50352878 31.39569971 24.70536544 C 25.16990843 33.41942503 23.64389282 C 27.64483502 30.78063782 23.81700937 C 29.02386700 30.61940708 24.57694495 C 30.02881954 29.61102641 23.90414398 H 22.33907440 30.62175469 26.34018540 H 23.50660341 29.81995212 27.33093540 NAME = C22H23NO:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H23NO/c1-22(2)15-24-21(23-22)19-14-8-12-17-11-6-7-13-18(20(17)19)16-9-4-3-5-10-16/h3-5,8-10,12-14H,6-7,11,15H2,1-2H3 # SMILES : CC1(C)COC(=N1)c1cccc2c1C(=CCCC2)c1ccccc1 # Smarts: Unknown # Reference code: PEXKEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.35258973 25.76289509 22.00724269 C 23.78326058 24.84459263 25.34434893 H 23.82526092 25.86228212 25.76207611 H 23.20159455 24.23481799 26.04934252 C 23.05121920 24.91071031 23.98857646 H 22.15750623 25.54264066 24.10466426 H 22.69890114 23.91025874 23.69431821 H 28.83100036 22.92819066 25.12449602 C 26.79348981 22.54395022 25.74884807 H 27.01422083 21.56517702 26.17423139 C 25.49456812 23.04705794 25.78107868 H 24.69628745 22.46067560 26.23924122 C 29.59090126 26.58690690 22.42961408 H 29.35248715 27.65998898 22.47116675 H 29.87777665 26.31464499 21.40568151 O 28.38785683 25.85216077 22.76587250 C 31.72052815 25.24578861 22.93304322 H 32.35127526 25.78956838 22.21493873 H 31.27273339 24.38451404 22.41887349 H 24.61783209 24.64531452 22.52539090 H 24.53978168 27.61598117 23.03114132 H 26.57898793 28.66546965 22.72739684 C 28.64585002 25.27974399 23.98573267 N 29.82233461 25.38730445 24.47516331 C 30.63228801 26.16245061 23.50803152 H 32.36073264 24.86549291 23.73928228 C 31.24635220 27.37495616 24.21336328 H 30.46113270 27.99869317 24.65854769 H 31.82111946 27.98886167 23.50451177 H 31.92205129 27.04868022 25.01442858 C 27.52649475 24.55092780 24.61251446 C 27.80756579 23.29729889 25.16684647 C 25.18948469 24.30588392 25.25265036 C 24.81946030 26.60479904 23.33337223 C 25.89066716 26.43899030 24.14238939 C 26.21596282 25.07929076 24.65780798 C 26.70629234 27.58982766 24.59401749 C 26.94802367 28.69047717 23.75271531 C 27.68262992 29.78642623 24.19865012 H 27.86340755 30.62511932 23.52560097 C 28.20351346 29.80520404 25.49539705 H 28.78477994 30.65952942 25.84186148 C 27.98747152 28.71227525 26.33575841 H 28.39834949 28.70921151 27.34535475 C 27.25209337 27.61569878 25.88877156 H 27.09411506 26.76482086 26.55119903 NAME = C20H23N3O2S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H23N3O2S/c1-3-23(4-2)20-21-18-17(19(24)25-20)15-10-11-22(13-16(15)26-18)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3 # SMILES : CCN(c1oc(=O)c2c(n1)sc1c2CCN(C1)Cc1ccccc1)CC # Smarts: Unknown # Reference code: PEYMAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.19490598 36.43294181 32.46357502 H 14.83324597 35.42508619 33.77788864 C 15.99511485 35.37458874 31.96864210 C 16.23024054 34.00375030 32.11045142 H 15.79673177 33.47242520 32.95979150 C 17.01420414 33.31293740 31.18330349 H 17.18888690 32.24426255 31.30940952 C 17.57895482 33.99225682 30.10404094 H 18.19471265 33.45718300 29.38108988 C 17.35514672 35.36426149 29.95764415 H 17.79642300 35.90174223 29.11790774 C 16.56868541 36.04925022 30.88191065 C 15.44730154 39.57277419 34.44418356 H 15.44468807 40.15604562 33.50959885 C 14.83946050 38.18963408 34.20405319 N 15.76696933 37.32827764 33.47058422 C 15.12777604 36.11988890 32.95888045 H 16.40392727 37.12241988 30.78090525 C 16.94948070 37.00487465 34.26913313 H 17.68402807 36.50837349 33.61760194 N 19.91397907 40.72728675 36.51704865 C 19.60067557 41.98312883 36.75088908 N 20.48101781 42.83754366 37.32621175 C 20.10593035 44.22030905 37.63623808 H 19.53153817 44.62161040 36.79196677 H 21.04471057 44.78806569 37.69034597 C 19.30775440 44.39037691 38.93096735 H 19.86941967 44.03485475 39.80355462 H 18.35887588 43.84284070 38.88064753 C 21.80141359 42.33617352 37.71591345 H 22.49945362 43.18088901 37.62938055 H 22.09456519 41.58017593 36.97807052 C 21.85656288 41.73407122 39.12054707 H 22.86685147 41.35326819 39.32337268 H 21.15444587 40.89554652 39.20664601 H 21.61453997 42.47429325 39.89355886 O 18.41041847 42.56069759 36.45395507 C 17.32665669 41.82769966 35.81986318 O 16.31790306 42.45993569 35.61523867 C 17.66179192 40.46492869 35.55337473 C 16.85225213 39.44351731 34.95239556 H 14.83203858 40.13840811 35.15810032 H 14.54633387 37.73627755 35.17864855 H 16.70193823 36.27293398 35.07632477 C 17.51845293 38.25354013 34.86372716 S 19.13776503 38.33626793 35.51105979 C 18.93688576 40.01209182 35.91986555 H 19.07502310 45.45272819 39.08605914 NAME = C17H23NO4(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H23NO4/c1-17(2,3)16(20)22-14(15(19)21-6)11-12-7-9-13(10-8-12)18(4)5/h7-11H,1-6H3/b14-11- # SMILES : COC(=O)/C(=C/c1ccc(cc1)N(C)C)/OC(=O)C(C)(C)C # Smarts: Unknown # Reference code: PEYNUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.76281012 24.56081330 26.25637646 O 32.27993923 24.48255749 24.34697959 C 34.13139418 23.54443899 26.41409375 C 34.15994671 23.09586209 24.08962913 C 33.50097998 23.06204501 27.72385285 C 33.29438223 24.14448715 23.50215931 C 33.78917820 21.56714998 27.95796693 H 33.36485878 20.94216224 27.16344396 H 34.86959021 21.37334751 28.01428494 C 31.97688900 23.29131176 27.60219511 H 31.75194369 24.35085989 27.42312756 H 31.55037765 22.70924997 26.77659768 H 31.48471228 22.98826492 28.53696105 C 34.06895226 23.89746076 28.87937029 H 33.88317292 24.96703392 28.72666752 H 33.59781649 23.59205018 29.82358318 H 35.15385340 23.76012542 28.97597202 H 33.34477373 21.25358569 28.91285435 O 33.44661745 24.64112073 22.39950027 C 31.42164141 25.52981356 23.86563003 H 30.66746405 25.66992386 24.64558381 H 31.99137081 26.45491227 23.71109208 H 30.94830131 25.24148205 22.91858083 C 36.11444260 21.51418276 23.65660418 C 38.12772666 19.52061078 24.09897507 N 39.08421523 18.55331308 24.30952146 C 38.08799075 20.27326749 22.89896175 H 38.82997231 20.11094937 22.12095135 C 36.16221489 20.76311530 24.85196948 H 35.41510403 20.93037372 25.62170521 C 35.14547636 22.53887858 23.34819081 H 35.20415768 22.96231954 22.34320471 C 40.16170645 18.37483751 23.35393817 H 39.77293747 18.14413164 22.35072214 C 37.10654048 21.22715437 22.69391463 H 37.10498930 21.78611291 21.75688719 C 37.13310544 19.80146879 25.07044955 H 37.11864878 19.25742515 26.01206090 C 39.17419001 17.88234229 25.59310057 H 38.22934942 17.38016995 25.84944176 H 39.95284917 17.11545775 25.54021506 H 39.42914002 18.57406935 26.41540710 H 40.80792023 19.26682784 23.27437430 H 40.78305524 17.53172853 23.67051026 NAME = C14H17N3O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H17N3O2/c1-13(2,18)7-5-10-9-11(17-12(15)16-10)6-8-14(3,4)19/h9,18-19H,1-4H3,(H2,15,16,17) # SMILES : Nc1nc(C#CC(O)(C)C)cc(n1)C#CC(O)(C)C # Smarts: Unknown # Reference code: UVOJOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.68136515 27.52855990 17.45358507 H 14.52197606 26.54413454 16.99958715 H 14.79674324 27.40763658 18.53704636 H 13.80352812 28.15644995 17.25420084 C 16.17431015 29.58178663 17.46776972 H 15.29608483 30.21632651 17.29320225 H 16.35411968 29.50450248 18.54785720 H 17.05147751 30.05615764 17.00921367 O 15.63651686 28.32330479 15.43507459 H 16.47072078 28.53641212 14.98592480 C 21.47975449 22.18478351 21.94020438 C 20.79389307 20.81069419 21.81126858 H 21.05574697 20.19702413 22.68262413 H 19.70254146 20.91725350 21.76049646 H 21.12910832 20.29620091 20.90151449 H 21.33467786 22.29706395 24.09071580 O 22.91172986 22.01821819 22.05816807 C 21.26144664 25.09118067 16.48391480 C 20.67296519 24.40470679 18.57733232 C 19.50169963 25.17323252 18.50195469 C 19.29231715 25.88809204 17.31309407 C 18.11949759 26.68426161 17.15152038 C 17.10928658 27.35056406 17.03609101 N 21.56440054 24.35121940 17.57019027 N 20.16745848 25.85624337 16.29094872 N 22.17740540 25.08341490 15.47412267 H 22.91237238 24.39082867 15.50816839 H 21.90228778 25.47351750 14.58351768 H 18.78904968 25.20748563 19.32055511 C 20.95348731 23.63758261 19.74712108 C 21.17180330 22.99837588 20.75786694 C 21.04748765 22.90498065 23.22323024 H 21.54464935 23.87881426 23.29424172 H 19.96178492 23.05657170 23.23576564 H 23.25086998 21.77308836 21.18186055 NAME = C14H14N4O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H14N4O2/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9/h4-8H,1-3H3 # SMILES : Cn1c(nc2c1c(=O)n(c(=O)n2C)C)c1ccccc1 # Smarts: Unknown # Reference code: UVUHID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.47376725 16.41971645 17.40352741 C 22.03338888 17.71741743 17.17735203 C 22.95350950 17.53943221 14.84061125 H 22.96579166 16.47129893 15.07395907 H 22.17814328 17.71435976 14.08332698 O 20.44305806 17.09121280 20.82322583 N 20.93904131 16.31772988 18.71919244 C 20.93571850 17.30664840 19.72163824 C 20.32291392 15.04729740 19.10073315 H 20.85126046 14.61182740 19.95684143 H 19.27716097 15.20626342 19.38760769 H 20.38779059 14.38491375 18.23429064 N 22.65844626 18.26952133 16.06983920 C 23.01469359 19.54807659 16.42544112 N 21.52077474 18.53078807 19.39046791 N 22.66370199 19.83451555 17.69300898 C 22.06035210 18.71196750 18.14260783 C 21.56325433 19.60237049 20.37842335 H 21.01183832 19.25858234 21.25659392 H 22.60181937 19.82899531 20.65184188 H 21.10399991 20.50863669 19.96620819 H 23.92482656 17.85746275 14.44860859 C 23.71727688 20.50945243 15.57350626 C 23.52047438 20.59737827 14.18432182 H 22.80462165 19.94594689 13.68679142 C 24.20340487 21.55260251 13.43297345 H 24.03282062 21.61279720 12.35828405 C 25.08734059 22.43681223 14.05233851 H 25.62062267 23.18132177 13.46175040 C 25.27575401 22.36895555 15.43534176 H 25.95813076 23.06129824 15.92811652 C 24.59666216 21.41827198 16.19032006 H 24.73135617 21.36224570 17.26908173 NAME = C17H22O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H22O3/c1-2-20-17(19)12-15(13-8-4-3-5-9-13)14-10-6-7-11-16(14)18/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3/t14-,15-/m1/s1 # SMILES : CCOC(=O)C[C@@H]([C@H]1CCCCC1=O)c1ccccc1 # Smarts: Unknown # Reference code: PEYSAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.96504654 47.07994919 44.44269081 C 36.24789652 45.96670044 44.88185823 H 37.76292541 49.00992101 44.99320692 H 37.34404640 47.12255222 43.42165497 H 36.06730858 45.13089405 44.20556886 O 37.17306483 44.61262406 49.03997988 O 33.78964022 46.84908426 50.82212589 C 37.51194160 45.72653184 49.38494676 C 36.58866703 46.91621085 49.52955198 C 35.44277084 46.89823556 48.50015549 C 34.41179050 48.01140370 48.78517206 C 33.67840841 47.83985878 50.11821013 C 32.71443016 48.96290953 50.45716282 C 31.66640360 49.11962075 49.33605715 C 32.33754717 49.27049187 47.96928366 C 33.32056439 48.13208617 47.68743915 C 35.98424710 46.97133339 47.08250154 C 36.71516382 48.08045441 46.63083685 C 35.76444111 45.91592931 46.19002613 H 36.16365396 46.85888149 50.54301875 H 37.17732933 47.84137304 49.47243280 H 34.92871356 45.93275370 48.61398325 H 34.92816909 48.98894070 48.83007866 H 32.24891742 48.74236861 51.42526347 H 33.28558995 49.90177058 50.55329598 H 31.01581018 49.97912120 49.55254182 H 31.01810971 48.22856464 49.33235532 H 32.87469309 50.23331520 47.92638820 H 31.57554084 49.30732289 47.17685999 H 32.77892674 47.17325171 47.62376293 H 33.80795568 48.27709044 46.71443659 H 36.91083386 48.91671689 47.30466230 H 35.21815831 45.03810518 46.53632734 C 39.81699271 44.25761347 51.02605024 H 40.61520382 43.50276345 51.00164841 H 38.86999410 43.74363157 51.23128044 H 40.02883147 44.95229407 51.84915874 O 38.78611786 46.06560523 49.72247448 C 39.76210510 44.98891737 49.69638639 H 39.50844361 44.30715447 48.87473439 H 40.71056235 45.49239185 49.47308471 NAME = C22H20O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H20O3/c1-24-21(23)25-20-17-13-22(15-10-6-3-7-11-15)18(19(20)22)12-16(17)14-8-4-2-5-9-14/h2-12,17-20H,13H2,1H3/t17-,18+,19+,20+,22-/m0/s1 # SMILES : COC(=O)O[C@@H]1[C@H]2C[C@]3([C@@H]1[C@H]3C=C2c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: PEZVIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.16498906 26.87147341 17.66816793 C 18.26807236 28.31122298 18.25262140 H 19.27283762 28.72880430 18.23857732 C 17.39394082 28.66289937 19.37906788 C 16.14594997 28.14454716 19.40193698 C 15.85003566 27.22715639 18.23427478 H 14.83865828 26.81027288 18.27387365 C 16.13919490 27.95480652 16.90404889 H 15.79237302 27.36471854 16.04414704 C 17.64405868 28.05903624 16.88632495 H 18.14029012 28.42916393 15.99260660 C 16.94547096 26.13157255 18.20399675 H 17.09575813 25.69352477 19.20043536 H 16.66683193 25.32436742 17.51049789 C 19.41513411 26.14022943 17.33763241 C 19.67076108 24.88130761 17.90532242 H 18.93891251 24.43165949 18.57552883 C 20.38464730 26.67984748 16.47470352 H 20.21682590 27.64885542 16.00363170 H 13.46922315 28.43486897 19.05755743 H 17.75649185 29.35421144 20.13910208 C 15.13866111 28.42174660 20.43307014 C 13.77707299 28.53797670 20.09799955 C 12.82229496 28.83082653 21.07002060 C 13.20222920 29.00662682 22.40183279 H 12.45426968 29.22979612 23.16239869 C 14.54942171 28.88697735 22.75182965 H 14.85624460 29.00891308 23.79098614 C 15.50435637 28.59480186 21.78121702 H 16.54926394 28.47374699 22.06810489 C 15.35235431 29.81955627 15.68658934 C 14.48863250 31.73882210 14.65567663 H 13.92612210 31.16617909 13.90782234 H 15.45826599 32.02895194 14.23222407 H 13.92535070 32.62420861 14.96293702 O 15.43658818 29.22441642 16.89036379 O 14.66785634 30.96910415 15.85957230 O 15.80067726 29.40604575 14.63599292 C 20.85094644 24.19161607 17.62745245 H 21.02257945 23.21564840 18.08207777 C 21.80540426 24.74283993 16.77264913 H 22.72637158 24.20353697 16.55274837 C 21.56393221 25.99175557 16.19699559 H 22.29638849 26.43247748 15.52035601 NAME = C22H16ClN3P:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H16ClN3P/c23-22(18(16-24)17-25)26-27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,27H # SMILES : N#C[C](/C(=N/P(c1ccccc1)(c1ccccc1)c1ccccc1)/Cl)C#N # Smarts: Unknown # Reference code: PHCLCE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.55588980 12.24846803 27.43651013 C 33.24305891 12.17973682 26.96813678 C 32.34683601 13.21651667 27.23871543 H 36.00729641 13.40933969 28.52869395 H 32.91749694 11.31756327 26.38654207 H 31.32325809 13.16647044 26.86897579 H 34.34683542 12.91677732 33.45926120 Cl 34.00733776 17.43293973 26.46278526 P 34.53659596 15.82564972 29.46649157 N 33.72419995 17.16143180 29.14229975 N 32.25197989 19.97625893 30.56870436 N 32.48336671 20.74510754 26.18515144 C 33.54188862 17.93936285 28.10391476 C 32.94209170 19.19592989 28.20036048 C 32.55769906 19.63976624 29.49312702 C 32.69653601 20.03390092 27.08620049 C 34.08020351 14.39595401 28.44533115 C 32.76024015 14.32236129 27.97748266 C 36.33704633 16.02856607 29.37701376 C 37.08297485 16.22941362 30.54719987 C 34.10291588 15.43086190 31.17496445 C 34.42045023 14.17569920 31.71412089 C 34.10370319 13.89307530 33.04095603 C 33.46890983 14.85736580 33.82844114 C 33.14949350 16.10427584 33.28902711 C 33.46446804 16.39860786 31.96207645 H 32.06413808 15.13497274 28.18433022 H 36.59519748 16.19040605 31.52028107 H 34.90721843 13.41682737 31.10116296 H 33.21840380 14.63205560 34.86499388 H 32.64972153 16.85620929 33.89876131 H 33.21251577 17.36615496 31.52944200 H 35.25694236 11.44221420 27.22233994 C 36.97174395 16.09310950 28.12537403 C 38.33936149 16.34610255 28.05290058 C 39.08066019 16.53956440 29.22105601 C 38.45196444 16.48230993 30.46539280 H 36.39627647 15.95574426 27.21098047 H 38.82684438 16.39711236 27.07981207 H 40.15019424 16.73944441 29.15980549 H 39.02677492 16.63756366 31.37789269 NAME = C8H8ClNO2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H8ClNO2/c1-5(11)10-7-3-2-6(9)4-8(7)12/h2-4,12H,1H3,(H,10,11) # SMILES : CC(=O)Nc1ccc(cc1O)Cl # Smarts: Unknown # Reference code: QEPJUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.77892818 33.94843459 32.14844198 C 14.17735941 34.94350341 34.36290660 H 13.31122368 34.28179120 34.38551936 N 16.66368497 36.10213005 31.90524805 H 16.24660391 35.54967314 31.16367167 C 17.77253498 36.85664411 31.57621414 C 18.20030386 36.73272465 30.12432814 H 17.56170705 36.07574002 29.52112973 H 18.20780059 37.73370856 29.67559419 Cl 13.68349981 35.37460555 36.99154008 C 16.01598831 35.98504778 33.14230951 C 14.89235256 35.13108168 33.18524826 C 14.58250850 35.61350979 35.51858423 C 15.68631771 36.46042703 35.50243977 H 15.99233280 36.97651947 36.40960957 C 16.39917364 36.64401049 34.31699224 H 17.26305512 37.30099775 34.28628527 O 18.37344182 37.56879319 32.37233518 H 19.22972498 36.35412637 30.09432981 NAME = C17H15NO2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15NO2S/c1-12-6-8-13(9-7-12)21-16-11-14(17(19)20-2)15-5-3-4-10-18(15)16/h3-11H,1-2H3 # SMILES : COC(=O)c1cc(n2c1cccc2)Sc1ccc(cc1)C # Smarts: Unknown # Reference code: UYAQUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.32366547 59.68862130 54.03472681 H 53.94273682 58.53177299 55.36053438 H 54.91149858 57.98852870 53.96453588 S 60.93701410 58.50676884 59.00404149 O 56.08190462 57.24714241 56.20820345 O 55.88720171 59.31010178 55.26690410 C 59.58837904 58.92817481 57.99591306 C 58.52609563 58.14962125 57.56611231 H 58.34545068 57.12066826 57.85614817 C 57.71508618 58.90760240 56.69282942 C 56.50939226 58.38025060 56.06141922 C 60.61668758 59.40932373 60.51408395 C 59.37083431 59.95046564 60.83915782 H 58.52934531 59.83638255 60.15607419 N 59.45142675 60.18456437 57.39378321 C 60.25125989 61.28564256 57.53630104 H 61.11373781 61.15904076 58.18558157 C 59.93573832 62.44167829 56.87437379 H 60.58103097 63.30884628 56.99395947 C 58.78196431 62.49661592 56.05368067 H 58.53252364 63.41978269 55.53301445 C 57.97391386 61.38806648 55.91653268 H 57.08203636 61.39895149 55.29650494 C 58.29465032 60.19465588 56.59320262 C 60.25503546 60.77932778 62.95796034 C 59.20388652 60.63050937 62.04616028 H 58.22492669 61.05053629 62.28345197 C 60.06586991 61.50458245 64.26374103 H 59.05562778 61.92355426 64.34620110 H 60.78269259 62.33121403 64.37173530 H 60.21962967 60.83177195 65.12012739 C 61.68560733 59.55629730 61.40875828 H 62.66573671 59.14812152 61.15845514 C 61.49759668 60.22495556 62.61461201 H 62.33988026 60.32613390 63.30156636 NAME = C21H18N2O4(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H18N2O4/c24-19-15-11-22-16(13-7-3-1-4-8-13)12-27-21(26)18(22)17(15)20(25)23(19)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m1/s1 # SMILES : O=C1OC[C@H](N2[C@@H]1[C@@H]1C(=O)N(C(=O)[C@@H]1C2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: PICXOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.87654162 16.93227178 28.26204757 C 21.38470966 15.89212854 27.47486255 C 21.00790965 15.76529269 26.13795483 C 20.11806821 16.68134685 25.57331264 C 19.61193543 17.72375552 26.35167342 C 19.98914796 17.84881598 27.68918968 H 20.29642930 22.25641871 28.05191542 H 22.08958442 15.18023883 27.90996481 H 21.41595254 14.95519377 25.53359771 H 19.82661237 16.58691053 24.52744862 H 18.92274547 18.44642720 25.91449829 H 19.61646668 18.67145631 28.29935811 C 20.35329952 16.12172778 30.57907035 O 20.74591240 16.17754032 31.97108362 C 20.82467874 17.42438154 32.52217740 O 21.18497457 17.56673577 33.66649320 C 20.45772915 18.53857383 31.53623834 N 21.18162045 18.39062588 30.25762413 C 20.85787111 19.93572064 32.02483073 C 19.83149740 20.97628939 31.59263708 N 20.45089311 21.84991703 30.67881107 O 18.67119869 21.03556909 31.94115395 H 20.46037331 15.07300181 30.28543116 H 19.29466643 16.40464093 30.46848758 H 19.36945100 18.48930188 31.36781539 H 20.94925666 19.93918634 33.11793692 C 18.42690286 25.01469914 28.77331579 C 19.10031723 24.05679784 28.01345766 C 19.76950775 23.00619043 28.63863462 H 17.90264419 25.83280467 28.28020290 H 19.10464023 24.12381251 26.92595504 C 19.76805217 22.92533003 30.03357635 C 19.09957838 23.88101799 30.80218994 C 18.42636962 24.92257326 30.16602946 H 19.10229770 23.80378976 31.88761377 H 17.90140881 25.66655160 30.76433467 O 22.51866290 22.07403599 29.62885646 H 22.28427501 16.63790720 29.85200613 C 22.47866566 19.05505201 30.41907213 C 22.14720158 20.29159041 31.26608111 C 21.78965768 21.50239968 30.41105777 H 22.90364179 19.31844879 29.44138056 H 23.21452743 18.41605878 30.94956876 H 22.98744412 20.56776927 31.91402037 NAME = C25H15N:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C25H15N/c1-3-7-20-16(5-1)9-10-17-11-12-18-13-14-22-25(24(18)23(17)20)21-8-4-2-6-19(21)15-26-22/h1-15H # SMILES : c1ccc2c(c1)c1c(cc2)ccc2c1c1c(cc2)ncc2c1cccc2 # Smarts: Unknown # Reference code: PIHDOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.90327340 22.72768497 33.77213563 C 27.75047351 24.06297672 33.33669626 C 26.52829444 24.51288140 32.75031412 C 28.84068741 24.97811357 33.41226858 H 27.04454937 22.05663781 33.71781485 H 25.66410542 23.83926743 32.74557503 H 28.06719285 25.56013103 37.63237419 C 27.43479852 26.55551973 32.20218362 C 28.61013731 26.33868587 32.97372744 C 27.31542510 27.71847816 31.39390133 C 28.35510184 28.60222451 31.31163508 H 26.40642318 27.82853598 30.80437590 H 28.32427935 29.43669670 30.60994670 H 28.23916425 26.57027009 35.41095099 C 30.09292672 24.46734226 33.82888384 C 30.22962920 23.15057766 34.22479010 C 29.12486051 22.27587360 34.22849192 H 30.96621541 25.11428843 33.82343785 H 31.20871952 22.78522403 34.53436096 H 29.24425323 21.24573184 34.56288703 C 29.03367518 25.91974236 37.27996806 H 30.08855566 25.34906444 39.08952369 C 29.48463948 28.48205183 32.16956224 C 29.53425689 27.43815852 33.14388244 C 30.57101441 29.39267833 32.05227202 C 31.66229873 29.28241194 32.86863112 C 31.64104132 28.39466031 33.98013961 C 30.50910654 27.56317484 34.20554393 C 32.73802956 28.37198076 34.89469380 H 30.53062947 30.15277762 31.27120798 H 32.53373985 29.92280877 32.72748317 H 33.62040733 28.96654559 34.65408370 C 32.69053266 27.62966481 36.03825423 C 31.48647570 26.96174385 36.41300707 C 30.36366109 26.97696481 35.52578384 C 29.13305492 26.48526255 36.02361337 C 30.16780116 25.81450206 38.10730909 C 31.36873999 26.34428098 37.68096044 H 32.24444757 26.32280600 38.33146129 H 33.54412731 27.59348295 36.71638034 NAME = C18H21NO6:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H21NO6/c1-9-14(17(21)24-4)16(15(10(2)19-9)18(22)25-5)11-6-7-12(20)13(8-11)23-3/h6-8,16,19-20H,1-5H3 # SMILES : COC(=O)C1=C(C)NC(=C([C@H]1c1ccc(c(c1)OC)O)C(=O)OC)C # Smarts: Unknown # Reference code: PIHTUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.92970038 44.96391454 43.28710812 H 54.52208768 44.11531566 42.73850462 O 53.61053379 46.43371647 41.93287702 H 53.47432915 47.39646947 41.86222325 C 58.05368989 43.33108830 46.49869675 H 56.17981538 43.77221140 44.56549959 C 56.36621902 44.29779015 47.98779338 C 58.80318563 42.05091317 46.27937497 H 59.76199730 42.06047149 46.81554018 H 58.21559096 41.19425898 46.63937031 H 59.04574113 41.90545106 45.22260987 N 56.98201691 43.22275965 47.37003785 O 60.34016748 43.89510932 44.80593403 H 56.79645442 42.30380664 47.75344035 C 55.51238217 43.90692060 49.16058539 H 54.53726982 44.40140915 49.13008216 H 55.35334503 42.81981600 49.17186603 H 55.98663230 44.19202517 50.10888056 C 58.32783032 44.55481738 45.95984767 C 57.36458085 45.70629651 46.17549156 H 57.93873489 46.63748642 46.23882756 C 55.96955933 47.16722652 44.65370636 H 56.37419702 48.01445492 45.20341653 C 56.61852198 45.54910767 47.49906826 C 56.38108970 45.87353859 45.01379343 C 55.85631354 44.78245535 44.31761042 C 59.50644626 44.74128507 45.10452412 C 55.04483977 47.35215030 43.63285807 C 55.02974591 49.73609405 43.85560125 H 56.11701045 49.85657756 43.73041897 H 54.51209130 50.57632443 43.38239597 H 54.79034008 49.71069664 44.92972853 C 60.70094308 46.29916899 43.78937316 H 60.65720801 45.67655074 42.88652214 H 60.61709444 47.35801585 43.52770861 H 61.64946404 46.10397908 44.30621328 O 59.58330138 46.02871404 44.64823035 O 56.52609125 47.91636393 47.72869307 O 54.56102824 48.56418897 43.19348623 C 56.22143444 46.80489316 48.14278291 O 55.48011842 46.64602182 49.28571023 C 55.09222963 47.87396755 49.92347803 H 54.48266623 48.48952017 49.24965778 H 54.50949352 47.57497206 50.80017196 H 55.97351973 48.45280428 50.22780558 NAME = C6H3Cl2NO2:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H # SMILES : O=N(=O)c1cccc(c1Cl)Cl # Smarts: Unknown # Reference code: DOXWIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 26.52349654 26.95282860 33.64118067 O 26.61833387 31.09608480 29.10841650 O 27.72248768 29.23895508 28.74241079 N 27.17813076 30.06201713 29.47270320 C 26.97618094 28.43560428 32.88011659 C 26.87055093 28.58183682 31.48377810 C 27.23121556 29.82153630 30.93430435 C 27.66694654 30.88213620 31.72304487 C 27.78779647 30.70447718 33.09706760 C 27.44269879 29.48507955 33.67412281 H 27.90917436 31.82824208 31.24364862 H 28.14643797 31.51937853 33.72337725 H 27.52088260 29.33261712 34.74871806 NAME = C21H16ClN3O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H16ClN3O4/c1-28-19-12-14(13-24-25-20(26)15-8-10-23-11-9-15)2-7-18(19)29-21(27)16-3-5-17(22)6-4-16/h2-13H,1H3,(H,25,26)/b24-13+ # SMILES : COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: PILHUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.57162196 43.09679443 50.11597144 C 35.40256343 43.87586413 48.27343782 C 34.08804168 43.63105892 48.96332511 C 32.98731470 43.29134424 48.17061584 H 33.10451185 43.22078655 47.09020287 C 31.76305265 43.04618045 48.78839071 H 30.88585250 42.79266568 48.18865733 C 32.63619973 43.39968409 50.86942849 H 32.47154330 43.41616996 51.94963843 C 33.90204076 43.67741431 50.35050861 H 34.72570528 43.88288146 51.03547050 O 43.29558400 47.64763542 47.69606590 N 37.45303498 45.08228574 48.48526103 N 36.22807081 44.76254869 48.95186030 H 35.85804998 45.25016159 49.77258166 H 45.67405722 47.37134077 47.83277958 C 41.99805909 47.27289679 48.02770166 C 41.34532271 46.32632250 47.24742212 H 41.85123297 45.95111659 46.35874366 C 40.07526417 45.88016802 47.59332633 H 39.55539653 45.14291270 46.98515199 C 39.44887621 46.39540696 48.73896690 C 40.11580846 47.35007188 49.52927251 H 39.62024954 47.73917410 50.41749350 C 41.39557192 47.79293122 49.18980311 C 38.11660774 45.97074548 49.14358761 H 37.69398816 46.44665473 50.04800951 Cl 49.26556349 50.32324912 46.40861672 O 42.56970277 49.69097713 46.97392522 O 42.13245370 48.68869608 49.89744825 C 45.26828560 50.47019136 46.47443795 H 44.47168273 51.15924099 46.19734425 C 46.60109898 50.81244668 46.27876231 H 46.87479336 51.77218298 45.84489547 C 47.59638412 49.90383649 46.64793710 C 47.27427544 48.66499702 47.20653797 H 48.06633518 47.97377973 47.48785106 C 45.93643403 48.33261648 47.39641380 C 44.92345459 49.23107143 47.03220610 C 43.48106983 48.93373279 47.21743435 C 41.52671215 49.29853182 51.03355153 H 40.61901874 49.85467721 50.75228975 H 42.27236820 49.99609662 51.42621174 H 41.28048227 48.55516343 51.80834491 NAME = C14H8F6N2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H8F6N2/c15-13(16,17)9-5-1-3-7-11(9)21-22-12-8-4-2-6-10(12)14(18,19)20/h1-8H/b22-21+ # SMILES : FC(c1ccccc1[N][N]c1ccccc1C(F)(F)F)(F)F # Smarts: Unknown # Reference code: NIQSOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.13796914 28.35354675 27.15300000 C 26.21491168 26.74578254 26.21047867 H 25.80675988 26.94787901 25.22299481 C 26.36837391 27.27611162 28.56730976 H 26.07079687 27.88992590 29.41735261 F 26.90604779 25.28694930 24.04419083 F 28.83782470 24.85187048 24.95415997 F 27.12254670 23.54215275 25.33075872 N 28.53649570 24.33887389 27.77173520 C 27.11014778 25.68921688 26.37988456 C 27.64912735 25.43239815 27.66006523 C 30.40213325 22.36899432 27.90474106 H 29.98072880 22.59755126 26.92743505 C 27.49812076 24.83935933 25.18668033 C 31.30024826 21.32588838 28.08616913 H 31.59782525 20.71207412 27.23612625 F 30.76257445 23.31505048 32.60928817 F 28.83079767 23.75012968 31.69931896 F 30.54607589 25.05984717 31.32272040 N 29.13212663 24.26312620 28.88174378 C 30.55847455 22.91278313 30.27359439 C 30.01949498 23.16960193 28.99341375 C 27.26648901 26.23300576 28.74873788 H 27.68789346 26.00444889 29.72604391 C 30.17050162 23.76264064 31.46679868 C 31.82529553 21.06594906 29.35547280 H 32.53065308 20.24845322 29.50047886 C 31.45371059 21.85621740 30.44300022 H 31.86186241 21.65412089 31.43048407 NAME = C21H20O8:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H20O8/c1-22-20-18-17(28-21(29-18)26-13-9-5-6-10-14(13)27-21)16-15(24-20)11-23-19(25-16)12-7-3-2-4-8-12/h2-10,15-20H,11H2,1H3/t15-,16-,17+,18-,19-,20+/m1/s1 # SMILES : CO[C@H]1O[C@@H]2CO[C@H](O[C@H]2[C@H]2[C@H]1OC1(O2)Oc2c(O1)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: PILRIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.50274952 49.87729411 50.74737719 H 36.90895033 49.97060641 49.83916414 O 41.88736558 50.79254993 53.92554305 O 44.82836979 50.78690425 55.01172397 O 39.81657754 49.70820483 54.13409957 C 40.49792543 50.95381171 54.02037774 H 42.32863584 50.31726833 55.90081277 H 40.99832698 51.09397602 59.80087394 C 38.98144324 49.60148695 53.04723083 C 39.10974188 50.73973946 52.25788037 C 37.37537625 48.73375576 51.53861103 H 36.68380060 47.94773876 51.23849725 C 38.12160125 48.57170696 52.71878092 H 38.03009089 47.68535492 53.34322630 C 46.92300090 49.42921961 53.83066047 H 45.93334277 49.36679758 53.38160762 H 38.49243651 51.81022467 50.48636053 O 42.97585516 53.19722080 57.12542191 O 40.20637005 51.72252695 55.16193834 O 46.31639568 51.84055338 56.50636180 O 41.34232277 51.63972867 57.87503883 O 40.03776185 51.58099219 52.82603075 C 41.61804286 52.71178154 57.02973279 H 41.00612011 53.59295792 57.28620953 C 41.45420124 52.28277324 55.57844849 H 41.66795833 53.17645018 54.96649173 C 42.41887886 51.16951721 55.20827131 C 43.80705192 51.73961245 55.27784762 H 43.90624744 52.59902317 54.58542497 C 43.95817090 52.22294417 56.74502147 H 43.88214765 51.33368403 57.39319368 C 45.35179651 52.81925537 56.90035919 H 45.44357770 53.73445549 56.28509781 H 45.56843313 53.07400706 57.94447696 C 41.29694360 51.99626395 59.25827807 H 40.55275334 52.79099784 59.43335505 H 42.27882725 52.33624983 59.61984293 C 46.10593712 51.39656833 55.17450720 H 46.14031034 52.28751829 54.50540597 C 47.17775010 50.40313197 54.80239665 C 47.92705414 48.53723835 53.45402732 H 47.71847161 47.77779581 52.70048805 C 49.19123563 48.61274818 54.04098883 H 49.97454128 47.91443372 53.74611209 C 49.44688922 49.58493969 55.00924320 H 50.43045262 49.64699667 55.47506003 C 48.44540636 50.47889465 55.38880580 H 48.63876495 51.23241267 56.15007158 NAME = C22H19NO2(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H19NO2/c1-4-16-22(17-5-2,21(24)25-3)23-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h1-2,6-15H,16-17H2,3H3 # SMILES : COC(=O)C(N=C(c1ccccc1)c1ccccc1)(CC#C)CC#C # Smarts: Unknown # Reference code: PINVOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.45484744 23.49815163 16.20711010 O 10.30499888 21.34137530 15.52481259 N 11.37179910 20.69179421 18.16574535 C 10.39708311 22.31542612 16.46218061 C 10.26718630 21.81413800 14.16423639 C 10.35657715 21.70139128 17.88156252 C 10.41269881 22.87306887 18.90147071 C 9.00307700 20.93368161 18.03853298 C 7.82829866 21.71941545 17.70278651 C 6.87337317 22.40196871 17.40703059 C 12.61227537 20.76414733 17.84027102 C 13.49031723 19.62907165 18.23951765 C 12.93466288 18.48718359 18.84310121 C 13.74577956 17.42663725 19.22788301 C 14.87850713 19.67797925 18.03542046 C 13.25866362 21.89488657 17.09795512 C 13.64586264 23.05940608 17.77372281 C 14.22942371 24.11645767 17.07595740 C 14.43794518 24.01842388 15.69982008 C 14.07848721 22.85020861 15.02557288 C 13.50143473 21.78922776 15.72177783 H 10.24174866 20.91405141 13.54381622 H 9.36959435 22.42270749 13.99859662 H 11.15621041 22.41715111 13.94208409 H 11.22158024 23.55503782 18.60882589 H 9.48038427 23.44970121 18.80122654 H 9.05549415 20.03760314 17.40546825 H 8.95763420 20.58984814 19.08308367 H 6.02289465 22.99785695 17.15275278 H 11.85781434 18.46214378 19.00117141 H 15.32745234 20.55644590 17.57419344 H 13.49688385 23.12837103 18.85155163 H 14.52111632 25.02037793 17.61031525 H 14.88592818 24.84858301 15.15437495 H 14.25115533 22.76314211 13.95266648 H 13.22511708 20.87310734 15.20008719 C 10.58584126 22.44183232 20.27825251 C 10.73099488 22.09455351 21.42830050 H 10.86104434 21.78641501 22.44360059 H 15.76297398 16.65098949 19.32301468 C 15.12867803 17.48425024 19.02018649 C 15.69104257 18.61257836 18.42464157 H 16.76743290 18.66695798 18.26209809 NAME = C25H22:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C25H22/c1-2-7-16(8-3-1)19-11-6-12-22-24-18-14-13-17(15-18)23(24)20-9-4-5-10-21(20)25(19)22/h1-12,17-18,23-24H,13-15H2/t17-,18+,23-,24+/m0/s1 # SMILES : c1ccc(cc1)c1cccc2c1c1ccccc1[C@H]1[C@@H]2[C@@H]2CC[C@H]1C2 # Smarts: Unknown # Reference code: PINWIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.98632545 5.30836686 17.99615373 C 11.18468472 4.88071984 15.60101663 C 11.09708667 3.50910540 15.82033605 C 11.08687860 3.03640010 17.12732765 C 11.07813604 3.91539892 18.21562899 C 11.42826153 7.21340073 16.33246904 C 10.69147490 7.88433885 15.34392424 C 10.98818747 9.20468267 15.00416011 C 12.03432026 9.87510429 15.63932766 C 12.78521205 9.21250223 16.61365351 C 12.48622268 7.89632581 16.95573204 H 11.31578463 5.26513495 14.58947104 H 11.09393657 2.81529466 14.97989235 H 11.10317918 1.96134917 17.31541098 H 9.83012592 7.79684534 17.93832987 H 9.86138245 7.37115074 14.85726297 H 10.39569000 9.71259799 14.24284340 H 13.07301959 7.38357451 17.71798027 C 12.71058268 4.30232499 21.33198585 C 11.24491227 4.32559195 20.78720968 C 11.28501402 3.32143435 19.59163460 C 12.73815662 2.75197984 19.69707787 C 12.85336771 1.91091136 20.98692679 C 12.89411740 2.98831873 22.11527699 C 13.53011387 4.02019785 20.06124181 C 10.31318786 6.50981872 21.52950407 C 10.72854178 5.70147850 20.46310048 C 10.00693355 7.43468330 18.94654001 C 10.61681934 6.17806551 19.14100791 H 12.97086330 5.20641809 21.89485823 H 10.58657902 3.92705974 21.57361187 H 10.55786732 2.50958885 19.74299400 H 13.05630815 2.22378682 18.79131932 H 13.77154516 1.30832646 20.97607135 H 12.01114167 1.21374174 21.09624257 H 12.11112503 2.84389246 22.87192767 H 13.45992256 4.81051528 19.30229739 H 10.40862432 6.12201633 22.54589618 H 12.26630376 10.90664113 15.37500272 C 9.77106631 7.77345492 21.32215836 C 9.60036208 8.22687132 20.01317385 H 9.45802273 8.38465442 22.16861728 H 9.13625227 9.19357807 19.81850622 H 13.86022231 2.97894376 22.63878848 H 14.59088149 3.82284350 20.26971552 H 13.61101789 9.72424919 17.10820794 NAME = C18H23BrO2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H23BrO2/c1-12(2)18(19)10-9-13(3)16(17(18)20)11-14-5-7-15(21-4)8-6-14/h5-8,11-13H,9-10H2,1-4H3/b16-11+/t13-,18+/m1/s1 # SMILES : COc1ccc(cc1)/C=C/1\[C@H](C)CC[C@](C1=O)(Br)C(C)C # Smarts: Unknown # Reference code: PIRBEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.22643063 23.66761830 28.89831429 C 32.30757089 25.21237399 30.17210849 C 32.65945368 23.74984406 29.83284117 H 34.71488324 24.70849743 31.30182010 H 32.07231068 24.83543166 32.32186009 H 30.58229375 24.70965101 31.37790331 H 31.73245204 23.17475328 29.70783753 H 33.23316558 23.26754162 30.63711234 C 34.19403431 26.16691331 28.73564982 H 31.67655987 25.58937098 29.35533157 C 33.57325024 26.09216577 30.15571228 C 34.56574998 25.80040396 31.27695719 C 31.51659445 25.27722097 31.48209684 Br 33.00507188 28.04252302 30.36077920 H 34.11475642 26.06435799 32.24255168 H 31.25607734 26.30861571 31.74913694 C 37.05677894 24.70268486 29.69413108 H 37.55254557 24.49039792 28.73791460 H 36.22003283 23.99526685 29.77662582 H 37.76520046 24.48595035 30.50659885 C 36.57639782 26.16686268 29.76078783 C 35.64774398 26.47683724 28.60745836 C 36.00948455 27.05000746 27.42716813 C 37.29013007 27.52180205 26.92774420 C 38.55923246 27.07272531 27.34294316 C 39.73488150 27.59328545 26.80711956 C 39.67482796 28.59465423 25.82759689 C 38.42242015 29.04388573 25.37822008 C 37.26491588 28.50754068 25.91153914 C 42.05418864 28.75189140 25.66004630 O 40.75834177 29.17712316 25.24379814 H 37.45991366 26.81621231 29.67097351 H 35.17076746 27.23947535 26.75079687 H 38.64658328 26.27125572 28.07175273 H 40.69030900 27.20268219 27.15056941 H 38.38724452 29.80993221 24.60468890 H 36.29826616 28.86053590 25.55036262 H 42.76261696 29.34847159 25.07751347 H 42.21594640 27.68371438 25.44649759 H 42.21467095 28.94028107 26.73307054 C 35.91042288 26.49688367 31.10641860 H 36.58217896 26.20464296 31.92753315 H 35.76975397 27.58473619 31.18167487 NAME = C7H14O6:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1 # SMILES : CO[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O # Smarts: Unknown # Reference code: QESKUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.38335840 23.96678112 19.92251965 C 25.32619809 24.11716129 18.51117544 H 24.71736814 22.42675656 21.51918942 H 26.05551135 24.13867688 22.42250748 H 25.86509432 25.01625057 18.17100665 H 24.26747360 24.22272334 18.24952597 H 25.73929379 23.23195817 17.99491930 H 28.09216067 21.87756191 22.04108770 O 27.26131211 25.92150991 20.80372969 O 29.95905618 25.32804884 20.85900223 O 30.05279037 23.47837102 22.96930838 C 26.66407489 23.60663650 20.42844190 C 27.74133842 24.69302183 20.26963785 C 29.03122221 24.24540852 20.97169339 C 28.78840120 23.88335497 22.43464593 C 27.73328383 22.79161263 22.55344548 C 26.43418822 23.24437251 21.89714076 H 27.02324318 22.70251555 19.89348669 H 28.04812498 26.48911196 20.89074860 H 30.66374039 25.15322664 21.50639787 H 27.98015676 24.81525247 19.19572140 H 29.43266762 23.35324768 20.45404480 H 28.42277719 24.77641887 22.97284837 O 27.56179911 22.52386288 23.94677614 H 29.89257860 23.18946464 23.88275212 H 26.80093034 21.92464065 24.02463581 NAME = C24H20N2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C24H20N2/c1-23-19(15-25)13-22(18-11-7-4-8-12-18)24(23,2)20(16-26)14-21(23)17-9-5-3-6-10-17/h3-14,21-22H,1-2H3/t21-,22-,23-,24-/m1/s1 # SMILES : N#CC1=C[C@@H]([C@@]2([C@@]1(C)[C@H](C=C2C#N)c1ccccc1)C)c1ccccc1 # Smarts: Unknown # Reference code: PIVMAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.01180430 45.19984114 31.31067835 C 29.97441051 46.18041622 30.64465872 C 27.54537308 46.52644172 32.69534116 C 27.56592953 45.84886691 31.36145078 C 29.05785433 43.85156537 30.58719426 C 29.74338998 46.63298691 29.31962810 C 26.39857967 44.89825962 31.15545774 C 25.85204570 44.15383974 32.20891556 C 24.80555562 43.25965452 31.98034244 C 24.28767008 43.09913607 30.69439425 C 24.81799361 43.84422304 29.63940216 C 25.86195999 44.73896623 29.87082202 H 26.74360698 47.19629005 33.00259933 H 27.49288917 46.60029066 30.55810594 H 28.37824894 43.12224461 31.04270573 H 30.07341268 43.43735090 30.60084259 H 28.75780708 43.96865718 29.53729552 H 26.24354761 44.27769062 33.21908168 H 24.39077617 42.68973953 32.81184089 H 23.46938705 42.40185059 30.51611863 H 24.41461166 43.73204274 28.63305462 H 26.27397971 45.32107766 29.04452968 C 29.55036185 45.19984122 32.80380814 C 28.58775563 46.18041637 33.46982766 C 31.01679309 46.52644160 31.41914516 C 30.99623665 45.84886693 32.75303561 C 29.50431179 43.85156557 33.52729244 C 28.81877596 46.63298688 34.79485838 N 29.07196169 46.96658713 35.88365423 C 32.16358647 44.89825960 32.95902871 C 32.71012046 44.15383969 31.90557093 C 33.75661053 43.25965445 32.13414410 C 34.27449603 43.09913602 33.42009231 C 33.74417247 43.84422304 34.47508436 C 32.70020612 44.73896624 34.24366444 H 31.81855919 47.19628991 31.11188692 H 31.06927705 46.60029076 33.55638037 H 30.18391715 43.12224469 33.07178112 H 28.48875342 43.43735113 33.51364420 H 29.80435902 43.96865757 34.57719117 H 32.31861859 44.27769053 30.89540479 H 34.17138999 42.68973943 31.30264568 H 35.09277904 42.40185054 33.59836798 H 34.14755439 43.73204276 35.48143192 H 32.28818639 45.32107770 35.06995676 NAME = C23H21NO2S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C23H21NO2S/c25-22(17-9-3-1-4-10-17)23-16-15-20(23)19-13-7-8-14-21(19)24-27(23,26)18-11-5-2-6-12-18/h1-14,20,22,25H,15-16H2/t20-,22+,23-/m0/s1 # SMILES : O[C@@H]([C@]12CC[C@H]1c1ccccc1[N][S@@]2([O])c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: PIVYID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.75719306 26.49847147 36.02306248 N 38.37163767 24.97127648 33.98137395 C 39.17590506 27.46237266 32.80454032 H 39.15735250 28.51379226 32.49332025 C 37.93407939 26.76100244 32.35302753 C 37.14727009 27.26580190 31.31492276 H 37.40450233 28.23332945 30.87886199 C 36.05853806 26.54475674 30.82167171 H 35.45815268 26.94894064 30.00721565 C 35.74891742 25.30199849 31.37860992 H 34.90287566 24.72876296 30.99878617 C 36.50783358 24.79316409 32.43158976 H 36.26669539 23.83554513 32.89175738 C 37.59809614 25.51694545 32.92848721 H 38.26699668 28.84038990 35.19743777 H 39.59193414 26.18467235 37.81130865 H 37.96700057 28.85760183 37.44831517 C 39.61949724 27.42772553 34.32633857 C 41.06719733 27.12257203 33.85013030 H 41.65236991 28.04909792 33.87294270 H 41.62066561 26.34051362 34.38067244 C 40.54555148 26.81206161 32.43223125 H 40.44386852 25.73774350 32.24119379 H 41.07738087 27.27621562 31.59404714 C 39.36053981 28.71514600 35.13549589 C 39.91782114 28.73518298 36.54726960 C 39.04025137 28.83134192 37.63485375 C 39.52310389 28.85365915 38.94373880 C 40.89636558 28.78122212 39.18367225 C 41.78131121 28.70330538 38.10633292 H 42.85558808 28.65435810 38.28445804 C 41.29727532 28.68817741 36.79908247 H 42.00014361 28.64228249 35.96918493 C 39.98814647 25.05295158 36.02026717 C 40.19183835 25.40035413 37.35564966 C 41.16001061 24.71664938 38.09049269 H 41.32796713 24.98287204 39.13347547 C 41.90307829 23.69698898 37.49378527 H 42.65762072 23.16419646 38.07247017 C 41.67720677 23.34958385 36.15885639 H 42.24885232 22.54448151 35.69800533 C 40.71807849 24.02962234 35.41060453 H 40.50991812 23.77225578 34.37396245 H 41.27633656 28.79466058 40.20524699 H 38.82407859 28.92386446 39.77712856 O 39.92821509 29.78355803 34.34683682 H 39.88657088 30.58538683 34.89091995 NAME = C20H23N3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H23N3/c1-17-14-23(15-18-8-4-2-5-9-18)13-12-20(17,16-21)22-19-10-6-3-7-11-19/h2-11,17,22H,12-15H2,1H3/t17-,20+/m1/s1 # SMILES : N#C[C@]1(CCN(C[C@H]1C)Cc1ccccc1)Nc1ccccc1 # Smarts: Unknown # Reference code: PIZTUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.78257210 22.90839573 25.77730756 C 30.57237014 21.76147918 25.88807192 C 31.49837747 24.20228244 26.86769350 H 28.80297332 22.85049496 25.29936354 H 30.20657554 20.81107578 25.49911070 H 31.85973685 25.16273539 27.23669289 N 30.07704134 26.50000118 25.54667284 C 30.39525209 26.24138975 24.14656342 C 31.27275598 27.33813379 23.53616112 C 30.59033649 28.73836528 23.68128725 C 30.17892962 28.91672051 25.16799185 C 29.34739833 27.75447059 25.69331201 C 29.37310148 25.37698583 26.16391854 C 31.64326483 26.97425159 22.09561198 C 29.38121135 28.75262009 22.82022190 N 28.43572474 28.74799227 22.14334464 N 31.55211290 29.75660896 23.28028955 C 31.29667457 31.10686264 23.03020321 C 32.34430257 31.87568924 22.48397138 C 32.18320216 33.23370722 22.23923715 C 30.97334592 33.87047890 22.53133555 C 29.93035185 33.11453383 23.06268036 C 30.07819961 31.74894829 23.31054245 H 29.47335962 26.12021425 23.53249238 H 30.94029059 25.28959825 24.08735544 H 32.18711225 27.41033814 24.14793114 H 31.11698866 28.99357783 25.73472164 H 29.63466205 29.85866961 25.30248532 H 28.36197954 27.72591468 25.17533156 H 29.13982783 27.91224159 26.76146107 H 28.43416059 25.12604103 25.62258955 H 29.07334015 25.70043477 27.17380522 H 30.75072790 26.90250619 21.45967947 H 32.32331101 27.69805703 21.62624915 H 32.15204837 26.00161172 22.07686964 H 32.32271637 29.38799740 22.73527460 H 33.29711179 31.39193742 22.25863275 H 33.01272670 33.80044322 21.81581259 H 30.84657019 34.93503595 22.34067247 H 28.97258275 33.58590691 23.28393132 H 29.22746825 31.19320602 23.69645280 C 31.82929433 21.83536314 26.48794072 C 32.29084294 23.06105330 26.97641421 H 32.44932578 20.94300790 26.57344213 H 33.27268914 23.12535318 27.44616223 NAME = C20H20Cl2N2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H20Cl2N2/c1-14(2)24-18(16-11-9-15(3)10-12-16)20(21,22)19(24,13-23)17-7-5-4-6-8-17/h4-12,14,18H,1-3H3/t18-,19+/m1/s1 # SMILES : N#C[C@@]1(c2ccccc2)N(C(C)C)[C@@H](C1(Cl)Cl)c1ccc(cc1)C # Smarts: Unknown # Reference code: PIZYEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.46224386 28.19344212 23.36152289 H 20.34332764 27.56609013 23.22699090 C 17.27372262 28.55644887 24.31537773 H 16.43854078 28.21475244 24.92619173 H 18.44569753 26.77055182 24.62933523 N 19.23662008 31.92589670 21.21907314 C 19.50734221 33.29093949 21.73348003 C 18.87219343 32.85799208 23.09553549 C 18.23237410 31.63114605 22.28157360 C 18.86059035 31.77648332 19.79857630 C 18.50544194 30.32315405 19.48531909 C 19.99844986 32.26854305 18.90395147 Cl 17.74161191 34.02315647 23.81159809 C 18.27623582 30.25210826 22.90768942 C 17.20917987 29.80235212 23.69330092 C 19.40494805 29.44327519 22.74796795 C 16.85947142 31.96368774 21.86286655 N 15.80748571 32.20397042 21.42820192 H 18.82468104 34.04429340 21.29416773 H 17.96714995 32.40303212 19.59398279 H 18.20118558 30.24157602 18.43388935 H 17.67324567 29.95393535 20.09679629 H 19.36916139 29.66465751 19.64732019 H 20.91335523 31.68539025 19.07397383 H 20.23638536 33.32579808 19.07231558 H 19.70610572 32.15527206 17.85199814 H 16.32291379 30.42558974 23.81536876 H 20.23045559 29.80821941 22.14026516 H 20.29062286 35.86989156 21.66985224 Cl 20.02812162 32.33781906 24.33029370 C 20.91391680 33.80424290 21.68761570 C 22.01528947 32.94370430 21.69000236 C 23.31093516 33.45539856 21.67667448 C 23.54791788 34.83609717 21.67075458 C 22.43744020 35.69258414 21.67372477 C 21.14096488 35.18565114 21.67555053 C 24.94808529 35.38830625 21.64318981 H 21.84724219 31.86777077 21.69667747 H 24.15850686 32.76801842 21.67527590 H 22.59174982 36.77292583 21.66767230 H 25.17618488 35.84102732 20.66666493 H 25.08469247 36.17214663 22.40082576 H 25.69276211 34.60449868 21.82757376 NAME = C15H14O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H14O4/c16-12-7-4-8-13(17)14(12)15(18)19-10-9-11-5-2-1-3-6-11/h1-8,16-17H,9-10H2 # SMILES : O=C(c1c(O)cccc1O)OCCc1ccccc1 # Smarts: Unknown # Reference code: VATFUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.79079402 21.15914769 23.15695325 C 16.22088382 21.32700883 25.26620215 H 15.60845143 20.46961921 25.54431868 C 20.48293336 19.34859576 27.49143086 C 20.70499588 17.98693842 27.70076864 H 19.86053170 17.30637737 27.61475439 C 21.98568117 17.53141955 28.00545652 H 22.14392994 16.46472639 28.16641547 C 23.06693166 18.40004504 28.10421139 H 24.06975900 18.04819622 28.33651815 C 17.70785366 23.13640791 25.92266443 C 17.79951450 23.51641778 24.57617428 H 18.41227950 24.37623772 24.29780407 C 17.11413029 22.81192320 23.58758009 H 17.19470613 23.12331595 22.54605808 O 20.15724012 22.15030378 27.19371245 O 22.36957703 22.52323719 27.44699982 O 19.21587507 19.71222843 27.18739762 O 23.93719123 20.57906500 27.99550417 C 21.56455631 20.27702258 27.59369537 C 22.87105484 19.76800283 27.89718081 C 21.43466540 21.71488452 27.41003715 C 16.90554633 22.03790840 26.25349724 H 16.81602161 21.73290205 27.29779868 C 18.48713784 23.87054585 26.98892362 H 18.37686829 24.95874564 26.86172512 H 18.08587991 23.62717058 27.98314419 C 19.98166628 23.57656470 26.97066443 H 20.51392218 24.12358482 27.75873279 H 20.43896614 23.83100448 26.00421539 H 19.19287330 20.68295527 27.04759587 H 23.60577776 21.50374367 27.80497839 NAME = C25H18N2O3S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C25H18N2O3S/c1-17-13-15-19(16-14-17)31(30,23-12-6-8-18-7-2-3-9-20(18)23)26-27-24(28)21-10-4-5-11-22(21)25(27)29/h2-16H,1H3 # SMILES : Cc1ccc(cc1)[S@](c1cccc2c1cccc2)([N]N1C(=O)c2c(C1=O)cccc2)[O] # Smarts: Unknown # Reference code: PNPSXI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.26355372 27.59187216 36.42374975 C 23.39469083 28.34933275 37.64372929 C 22.42761215 29.35433425 37.90678853 C 21.41660518 29.61844044 37.00639726 C 21.30355294 28.89284016 35.80178622 C 22.20816998 27.89352150 35.52476182 H 24.04469203 25.99112868 35.19984957 H 22.46086799 29.89624882 38.84735133 H 20.68880167 30.39469638 37.24250082 H 20.49745976 29.11510951 35.10278736 H 22.12787567 27.30918828 34.60709591 H 23.93636608 31.44302371 38.90892074 N 23.62428425 29.14054474 40.67616552 O 22.30810638 31.65392676 40.61873099 C 23.57094609 30.96962878 43.84287654 C 22.87214940 31.83127270 42.99293279 C 22.31767337 33.01476152 43.45788268 C 23.18569538 32.45544719 45.66696187 C 23.74158106 31.26118221 45.18791099 C 22.86179286 31.24453297 41.62586554 C 24.03155540 29.78886149 43.05759862 H 23.29746308 32.71725838 46.71894347 H 24.28588483 30.58021236 45.84121812 N 23.63220874 30.06722511 41.71500210 O 24.60926723 28.79331846 43.43244976 C 22.48542407 33.31801992 44.81594197 H 21.77148116 33.67700080 42.78715514 H 22.06267556 34.23846752 45.21813487 C 25.78169353 30.41186788 39.37686515 C 24.49906487 28.00547560 38.49215489 C 25.36837405 26.97966939 38.17392588 C 25.20085552 26.23427279 36.99056222 C 27.17813465 30.47923806 39.39732223 C 27.81145424 31.62629018 38.93068357 C 27.07411102 32.71628163 38.44217920 C 25.67652030 32.62229766 38.43779311 C 25.02329162 31.48125375 38.90025239 H 27.74792562 29.63684367 39.78456173 H 26.18628979 26.75759771 38.85701440 H 25.89200087 25.42332023 36.76486653 H 28.90130352 31.67786426 38.94741043 O 26.08698675 28.14677830 40.61920122 S 25.01011244 28.89035652 39.96984473 C 27.77066666 33.95948766 37.96060408 H 25.08157664 33.45920941 38.06985537 H 27.09111348 34.61035729 37.39767253 H 28.16257585 34.54105012 38.80857088 H 28.62557259 33.71529396 37.31582895 NAME = C13H12N4O3(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H12N4O3/c1-19-8-3-4-9(11(5-8)20-2)10-7-17-12(15-10)6-14-16-13(17)18/h3-7H,1-2H3,(H,16,18) # SMILES : COc1cc(OC)ccc1c1cn2c(n1)cn[nH]c2=O # Smarts: Unknown # Reference code: VAVNEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 14.33317798 28.34441749 31.01917725 H 13.78177746 27.68410569 30.48067714 H 13.87409763 31.30075825 32.28603592 O 16.10342639 26.86591341 30.98720040 C 15.62439982 27.93486577 31.32314566 O 20.19284011 28.74749060 33.50319484 O 22.14518574 32.28941135 36.00446414 N 16.56471570 30.87195028 33.12756884 N 16.29674319 28.91723874 32.06654800 C 18.88263918 30.67212706 33.93582123 C 20.11587881 29.98267047 34.07933049 C 21.17578096 30.55806920 34.77588374 C 21.03978227 31.83085264 35.34724032 C 19.83559109 32.53169613 35.22031520 C 18.78697290 31.94089178 34.52072488 C 21.41174888 28.01934550 33.62131626 C 17.73046798 30.13030173 33.22023207 C 15.71730001 30.13440380 32.43560874 C 14.37600051 30.37112174 32.02732158 C 17.57571902 28.90948613 32.56249514 H 22.12701191 30.04674722 34.89681176 H 19.70274371 33.51983623 35.65311468 H 17.84251990 32.47105832 34.41173831 H 21.24470576 27.07589815 33.09226331 H 21.65465768 27.80917842 34.67439210 H 22.24935520 28.55780310 33.15161608 H 21.88330469 34.36434717 35.86064978 H 18.23617395 28.07048873 32.41004852 C 22.07035188 33.57798353 36.60864236 H 21.28787005 33.61609318 37.38266124 H 23.04723872 33.74482067 37.07285847 NAME = C7H7N5:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H7N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h2-4H,1H2,(H2,8,9,10) # SMILES : C=Cn1cnc2c1ncnc2N # Smarts: Unknown # Reference code: VAVTOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 44.29223838 39.68374196 43.28435494 N 45.61831700 39.09150085 45.02987171 C 46.24522867 40.16897648 44.40869737 C 45.40333406 40.50686866 43.33971588 C 44.45828885 38.86579110 44.29605640 C 46.00523739 38.34160263 46.15376866 C 47.10975978 38.52927052 46.88159468 H 43.77752417 38.06653569 44.57667517 H 45.28731196 37.55484102 46.38869013 H 47.82626390 39.31286114 46.64881555 H 47.29349688 37.87623353 47.73134082 N 46.97004662 42.21916331 42.84420195 N 45.11163700 42.01249252 41.46385901 C 45.81901614 41.58984380 42.53730611 H 45.42378551 42.83667014 40.96872345 H 44.21121899 41.60367420 41.25697788 C 47.67297554 41.78198138 43.90025118 H 48.59763235 42.32650596 44.10408030 NAME = C10H5Cl3N4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H5Cl3N4/c11-6-1-7(12)9(8(13)2-6)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2 # SMILES : N#Cc1cnn(c1N)c1c(Cl)cc(cc1Cl)Cl # Smarts: Unknown # Reference code: POHKIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.76488127 24.96295775 22.34798122 C 22.52404239 28.18644726 23.64627174 C 22.56614060 26.81681462 23.94353118 C 23.10093769 26.75356229 25.26235405 C 22.13685285 25.78720137 23.08719919 N 23.36913293 27.94889058 25.75658097 H 23.28802309 25.86485441 25.85608134 Cl 25.72392930 29.89019519 24.05207594 Cl 23.72039097 34.67141923 25.51246327 N 23.01241745 28.82392184 24.74775195 N 22.16521247 28.83507280 22.49545722 H 21.82240203 29.78503869 22.59235273 C 23.17598379 30.21706584 24.91683453 C 24.40712958 30.83736629 24.63700837 C 24.58467720 32.20759309 24.81936932 H 25.54332160 32.67067433 24.60179634 C 23.51107406 32.96653525 25.28269800 C 22.27220421 32.39199280 25.56336107 C 22.11758749 31.01952713 25.37805167 Cl 20.58571967 30.29360339 25.71927030 H 21.44399500 32.99616641 25.92355087 NAME = C16H23NO3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H23NO3/c1-19-15-9-7-12(10-16(15)20-2)14-8-6-11-4-3-5-13(11)17(14)18/h7,9-11,13-14,18H,3-6,8H2,1-2H3/t11-,13+,14+/m0/s1 # SMILES : COc1cc(ccc1OC)[C@H]1CC[C@H]2[C@H](N1O)CCC2 # Smarts: Unknown # Reference code: POJJOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.56876946 51.03094405 45.62244503 C 58.17860131 49.72538043 45.27570225 C 58.42131233 49.20677703 43.87462917 H 58.29524728 48.10476698 43.88765327 C 57.53609605 48.94363204 46.22722364 H 57.24075251 47.92298209 45.98179744 C 60.05345199 49.01417180 42.10048901 H 59.87166911 47.91532812 42.07995050 C 57.40260379 49.80680883 42.88019260 H 56.39884141 49.51434445 43.21858685 H 57.44890467 50.90482058 42.95235802 C 59.10737571 49.67811022 41.09278870 H 59.26387093 50.76886868 41.18523134 C 57.65588099 49.37576588 41.43128515 H 56.96415789 49.89605133 40.75173049 H 57.46498353 48.29530014 41.31462527 C 59.69031932 49.21750219 39.75299775 H 59.33028685 48.20327530 39.51985361 H 59.38636386 49.86329079 38.91891411 C 57.26974460 49.44732422 47.50733051 H 56.76713138 48.81346764 48.23481884 C 57.65336129 50.74074096 47.85487630 C 56.78576247 50.55287304 50.06362999 H 57.35364959 49.64304259 50.31783081 H 56.72069834 51.19675032 50.94641340 H 55.76977983 50.26840519 49.74461630 C 59.33524902 53.63484564 46.37825015 H 58.71132262 53.83050287 45.49116227 H 59.52136347 54.57571293 46.90566447 H 60.29583627 53.20205826 46.05453417 H 59.08457300 51.63221885 44.87559796 C 58.31939124 51.54428757 46.89235879 O 58.66933793 52.79489259 47.31261366 O 57.44953209 51.32509627 49.07148701 O 60.69596024 48.76432138 44.31573274 H 60.96097365 49.43028586 44.97120339 C 61.43964679 49.30110706 41.52123682 H 61.74295122 50.31455598 41.82320231 H 62.20273546 48.60775006 41.89097107 C 61.22940089 49.21227491 39.98257435 H 61.70952727 50.05916203 39.47572253 H 61.68375943 48.30350919 39.56781828 NAME = C10H11ClO:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H11ClO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7,10,12H,8H2/b7-6+/t10-/m0/s1 # SMILES : ClC[C@H](/C=C/c1ccccc1)O # Smarts: Unknown # Reference code: QEVRIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.72471339 41.38252762 36.63012014 C 34.58869846 46.32074313 40.25045204 C 34.44333295 45.35745045 41.24893161 H 34.05075036 47.26627527 40.31928563 H 33.79089951 45.54290839 42.10184576 O 38.52060725 44.56679252 35.46258133 C 35.42228202 46.07569505 39.16063719 C 35.13743122 44.14772506 41.14371744 C 35.96934724 43.90477641 40.05577627 C 36.13433814 44.86832878 39.04236050 C 37.00293295 44.67782827 37.87799222 C 37.87464077 43.67945092 37.66352207 C 38.73686714 43.55137167 36.42990260 C 38.55752803 42.13974904 35.85531415 H 35.53449227 46.83264535 38.38270295 H 35.02317701 43.38641431 41.91562458 H 36.49030540 42.94948598 39.98892309 H 36.94475358 45.46567906 37.12128100 H 38.01379394 42.89208999 38.40991413 H 39.79603317 43.66548433 36.71895203 H 37.54345774 42.01249300 35.45303749 H 37.63377013 44.44356779 35.08450937 NAME = C20H17NO7:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H17NO7/c1-25-17(22)16(18(23)26-2)13-20(14-9-5-3-6-10-14)21(19(24)27-28-20)15-11-7-4-8-12-15/h3-13H,1-2H3/t20-/m0/s1 # SMILES : COC(=O)C(=C[C@]1(OOC(=O)N1c1ccccc1)c1ccccc1)C(=O)OC # Smarts: Unknown # Reference code: PONXIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C -0.05938291 52.02728968 30.62695266 C 1.23305580 51.94604182 31.14387776 C 5.17258630 52.19750381 29.45038517 C 5.17100023 53.44908654 28.82632827 C 4.71277346 54.57025094 29.51645037 H -2.16791779 52.15830002 31.07357009 H -0.20412260 52.01609199 29.54700166 H 2.08636502 51.86559177 30.47488414 H 5.54073536 51.32088985 28.91802343 H 5.53554265 53.54850643 27.80405252 H 4.72321484 55.54968083 29.03956737 C -0.95993978 52.10900314 32.86368063 H -1.81232018 52.16709536 33.54007950 C 4.70722483 52.06925578 30.75506928 C 4.24910386 54.44522896 30.82702522 H 4.70485209 51.09730352 31.24713677 H 3.91462681 55.32632568 31.37171770 O 4.29102662 51.67102292 34.67693532 O 4.87098343 52.48906276 33.58323727 O 2.42630255 50.42219215 34.84478432 O 6.11816299 55.39563695 33.73086808 O 3.73608274 57.18654696 35.49889138 O 1.78928430 56.27985950 34.75426538 N 2.75586968 51.91733562 33.05753947 C 3.05819986 51.24687673 34.22817811 C 3.73712745 53.01852114 32.86936332 C 1.42982333 51.96471646 32.52982390 C 0.32806095 52.04883366 33.39125675 C 4.23280575 53.19380250 31.44476989 C 3.15648273 54.26735827 33.49778458 C 3.80614572 55.12252999 34.29974867 C 5.29201499 55.05458989 34.55075326 C 3.13546896 56.30258466 34.91938294 C 1.09211304 57.41140543 35.31373280 H 0.48385229 52.05464404 34.46791663 H 2.09832605 54.43944599 33.29553335 H 1.26308589 57.47099681 36.39549724 H 0.03487014 57.23446059 35.09913164 H 1.43200602 58.34368866 34.84615828 O 5.55357841 54.60832823 35.78992170 C 6.95621330 54.51710816 36.12314559 H 6.98478961 54.14384009 37.14974713 H 7.42892064 55.50402476 36.05327871 H 7.46083278 53.82063838 35.44262742 NAME = C11H12Br2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H12Br2/c12-10-6-7-4-5-11(10,13)9-3-1-2-8(7)9/h1,3-5,7-10H,2,6H2/t7-,8-,9-,10+,11+/m1/s1 # SMILES : Br[C@H]1C[C@H]2C=C[C@]1(Br)[C@H]1[C@@H]2CC=C1 # Smarts: Unknown # Reference code: QEWTUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.90295607 26.34558781 26.69447484 C 28.50467174 27.30644797 25.61052743 H 27.67801504 27.94432501 25.25689895 C 29.17957082 26.61325481 24.45678738 H 28.63958950 25.94279570 23.79093393 C 30.47647807 26.91954709 24.36276447 H 31.14875748 26.53055789 23.59781799 C 30.93163068 27.86999923 25.43203889 H 31.73184670 27.42738649 26.04826797 H 31.35315558 28.79354718 25.00491535 C 29.65102269 28.15530464 26.26157373 H 29.39346134 29.22185576 26.19931154 C 29.75460179 27.77591457 27.75942110 H 30.55735828 28.34514622 28.24605977 C 29.96655600 26.28823454 27.86947188 H 30.83571458 25.86316407 28.36978284 C 29.00627183 25.53723526 27.31387284 H 28.99163025 24.45076969 27.30249601 C 27.27503017 27.26787691 27.76499427 H 26.50018113 27.88666719 27.30166839 C 28.39429787 28.11626535 28.41432465 H 28.16664710 29.18406986 28.28221943 Br 26.27864078 26.27270040 29.15932487 H 28.43730507 27.92197537 29.49099947 NAME = C20H24N2O2(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H24N2O2/c1-4-5-6-9-14-12(2)20(24)19(21-13(3)23)17-15-10-7-8-11-16(15)22-18(14)17/h7-8,10-11,22,24H,4-6,9H2,1-3H3,(H,21,23) # SMILES : CCCCCc1c(C)c(O)c(c2c1[nH]c1c2cccc1)NC(=O)C # Smarts: Unknown # Reference code: POQYEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.11508385 42.51353821 55.82571426 C 48.55361323 41.47063393 56.69353973 C 48.37763718 43.84071037 53.63295863 H 48.36042194 43.45282840 52.60035972 H 47.35713816 44.19930485 53.82000077 H 48.33567059 46.12158759 55.27365798 C 47.00658272 43.38662182 56.34817721 H 46.53114948 43.97540138 55.55783369 H 46.24257382 42.77578238 56.84375250 H 47.37786119 44.09129825 57.10796013 O 47.96805056 41.41111919 57.91683690 H 48.00187107 40.45475364 58.22438341 O 48.37088423 38.89848577 58.42172573 N 50.48304021 41.78428404 53.04124449 H 50.37692756 42.42501552 52.26779569 C 49.73939611 41.81547382 54.21637390 C 49.58135105 40.59455606 56.31022712 C 50.16445251 40.74717572 55.03627376 C 51.19074340 40.03134959 54.30934360 C 51.96190489 38.87883187 54.53815860 H 51.83378479 38.27852310 55.43932509 C 52.88172888 38.46370870 53.57846354 H 53.47632599 37.56826524 53.75545312 C 53.04442989 39.17636208 52.37840803 H 53.77046359 38.83134260 51.64282781 C 52.28279416 40.31022236 52.10776000 H 52.39913492 40.85412885 51.17004491 C 51.36097678 40.72361000 53.07154262 C 49.34894257 45.03942348 53.69900671 H 49.08183092 45.74869960 52.89828434 H 50.37363350 44.69741719 53.47584771 C 49.35543134 45.76859331 55.04398445 H 49.61707741 45.05729738 55.84384618 C 50.32383516 46.95331913 55.08719593 H 50.06642608 47.66536668 54.28540246 H 51.34145201 46.59634753 54.85706110 C 50.32931450 47.67861064 56.43349055 H 50.61830500 47.00086668 57.24970306 H 49.33359209 48.07775171 56.67549798 N 50.15280588 39.61806681 57.16824123 H 51.13382017 39.43441281 56.98517972 C 49.57077473 38.82468356 58.10918550 C 50.48928670 37.82794611 58.77966577 H 50.01816951 36.83871220 58.73845327 H 51.48785342 37.77164135 58.32953447 H 50.59405588 38.09613402 59.83910761 H 51.03381625 48.52128627 56.43629651 NAME = C20H21NO2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H21NO2/c22-14-18(16-7-2-1-3-8-16)21-19(23)11-13-20(21)12-10-15-6-4-5-9-17(15)20/h1-9,18,22H,10-14H2/t18-,20+/m0/s1 # SMILES : OC[C@H](N1C(=O)CC[C@]21CCc1c2cccc1)c1ccccc1 # Smarts: Unknown # Reference code: PORCUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.50232738 19.20755986 14.52494916 N 10.24827224 18.44790156 16.58947946 C 8.87657811 17.63713543 18.53841259 C 9.92934721 18.66580217 18.02048038 C 9.54884285 19.27833043 15.75532954 C 11.00007999 17.25189509 16.18362497 C 12.47919649 17.51882388 15.97435877 C 12.91727497 18.57480206 15.16396607 C 10.42179103 16.52582277 14.93871768 H 8.64445118 17.18309836 14.64327549 H 7.85227872 18.01078277 18.41405245 H 8.94924847 16.72119126 17.93664815 H 10.90613072 16.55613137 17.03056012 H 12.18622448 19.22312454 14.68004680 H 10.72592383 17.05507104 14.02620093 H 10.87778625 15.52540503 14.91994542 C 9.24478452 17.34377414 20.00632758 C 10.70372107 17.72007145 20.08890671 C 11.09085140 18.47394895 18.97585797 H 8.65647167 17.96605285 20.70034578 H 9.05584028 16.29895196 20.28882837 C 9.40623667 20.12521229 18.00467867 C 8.79831036 20.28872011 16.61417921 H 8.70616586 20.30336956 18.82979269 H 10.25478564 20.81019595 18.13463626 H 7.72924786 20.02850907 16.58050558 H 8.89872382 21.29345391 16.18848454 C 13.42881235 16.68828459 16.57755325 C 14.79305578 16.91045732 16.38949676 C 15.22297428 17.97244329 15.59298123 C 14.28085118 18.80211307 14.97991254 H 12.68615872 19.57458593 18.00936590 H 13.09443264 15.87584585 17.22497846 H 15.52067062 16.26098678 16.87630456 H 16.28813601 18.15397470 15.44984276 C 11.61999462 17.44639295 21.10475017 C 12.92270546 17.93867762 20.99555320 C 13.30117220 18.70921951 19.89077821 C 12.38390927 18.98802844 18.87695008 H 11.32577803 16.85455575 21.97276836 H 13.65069184 17.72194655 21.77755957 H 14.32108110 19.08543027 19.81490853 H 14.60988287 19.63037376 14.35201588 NAME = C18H22N6S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H22N6S/c1-21(2)20-18-23(16-13-9-6-10-14-16)17(24(25-18)22(3)4)19-15-11-7-5-8-12-15/h5-14H,1-4H3/b19-17-,20-18- # SMILES : CN([N][C]1SN(/C(=N\c2ccccc2)/N1c1ccccc1)N(C)C)C # Smarts: Unknown # Reference code: POSSEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.94038381 35.71817112 38.77943889 C 29.88377898 34.90467955 39.18681849 C 28.71534466 34.76271727 38.41329841 C 27.70915277 33.88394924 38.80486389 C 27.84313414 33.12091954 39.96841941 C 29.01025666 33.23854764 40.72688893 C 30.02581621 34.10953505 40.33700144 H 31.74401908 36.04274690 35.93097566 H 28.60745248 35.35595249 37.50458339 H 26.81078678 33.79138258 38.19298391 H 27.05417130 32.43331757 40.27136637 H 30.94347162 34.19461222 40.91882386 H 29.13612974 32.63899493 41.62929476 S 30.36026576 39.64539043 38.79233441 C 31.83484973 39.05786644 38.05170887 N 31.92263707 37.68609197 38.01382925 N 32.69347559 39.89589540 37.57421309 N 32.13046556 41.20612492 37.85608444 C 31.87025681 41.89531590 36.59242996 C 30.86486802 36.98605447 38.62261132 N 29.84700948 37.86783052 38.98734562 N 29.07033998 37.48931293 40.05754423 C 27.68164847 37.88438373 39.91365617 H 31.43129912 42.87759151 36.80920465 H 32.79409139 42.02987389 36.00079998 H 31.15443735 41.31013212 36.00420433 H 27.09013670 37.37713019 40.68570629 H 27.52666028 38.97768493 40.01441619 H 27.32393991 37.56263029 38.92972765 C 29.66283839 37.70494135 41.37146389 H 29.04085639 37.19807472 42.11895317 H 30.66076459 37.24992522 41.39278013 H 29.74951958 38.77570834 41.63729682 C 33.82439964 35.50529088 35.67789383 C 35.12719189 35.67588917 36.15024771 C 35.36745879 36.51277791 37.24098381 H 33.63101122 34.85222743 34.82736863 H 35.95493597 35.15651702 35.66792608 H 36.38228468 36.64929557 37.61365081 C 33.01316003 37.00180245 37.38245566 C 34.31058583 37.17477511 37.86421392 C 33.05677594 41.94709295 38.71073681 H 34.48707861 37.83057005 38.71467621 H 32.62494852 42.93169429 38.93098843 H 33.19221083 41.40227329 39.65194696 H 34.04284624 42.08051694 38.22905989 NAME = C16H23Cl2OP:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H23Cl2OP/c1-10-8-11(15(2,3)4)13(19-20-14(17)18)12(9-10)16(5,6)7/h8-9H,1-7H3 # SMILES : Cl[C]([P]Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C)Cl # Smarts: Unknown # Reference code: POVXIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 15.32839234 31.69252433 35.76959071 P 17.72399893 32.95764633 36.82131201 O 19.34370123 32.72409737 36.54206109 C 17.05931989 31.79341534 35.78987410 C 20.83154755 33.02166930 38.43288760 C 20.53275839 31.61683719 39.01084110 C 19.09645942 31.52598572 39.57015127 C 21.47889295 31.28005363 40.18299242 C 20.76538759 30.52863382 37.93627371 H 18.95072486 30.56042152 40.07565186 H 18.32751159 31.59619708 38.78921218 H 18.90692377 32.32590090 40.29847133 H 21.28254218 30.24940922 40.50696317 H 21.31954469 31.92876032 41.05505337 H 22.53635008 31.34061189 39.89209907 H 20.61775112 29.53435536 38.38111934 H 21.79572129 30.57788684 37.55782223 H 20.08803799 30.62201425 37.08328928 H 20.39241555 34.31398305 33.14315237 C 20.29646274 33.50753650 37.21631802 C 20.75475136 34.69481930 36.59801800 C 21.65381057 35.47471977 37.33597177 C 22.12079842 35.10306392 38.59506768 C 21.72748160 33.86549695 39.10075537 C 20.37077946 35.12821551 35.16219408 C 21.25019620 36.30004522 34.67628464 C 20.60157556 33.96808243 34.16533599 C 18.90916394 35.62064820 35.08994165 C 23.03688943 36.00517167 39.37939375 H 22.01809355 36.40766008 36.91232191 H 22.14912306 33.54573807 40.05079083 H 20.99593869 36.51903243 33.63075674 H 22.32081606 36.05738220 34.71361342 H 21.08148984 37.22175156 35.24959146 H 19.96589729 33.10174707 34.36641547 H 21.64823836 33.63559246 34.20001442 H 18.69905061 36.02834533 34.09057852 H 18.72415236 36.41206484 35.82864037 H 18.17846700 34.82029232 35.26793150 H 22.46207277 36.67645524 40.03592169 H 23.71846913 35.43039991 40.01972638 H 23.64300376 36.63800313 38.71834125 NAME = C23H16O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C23H16O3/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17/h1-12H,13-14H2 # SMILES : O=C1COc2ccc3c(c2c2c(OC1)ccc1c2cccc1)cccc3 # Smarts: Unknown # Reference code: POXDOV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.06591604 22.22448917 34.50860389 C 33.49667106 22.86951521 35.58444695 C 34.31572561 23.58573887 36.48583315 C 35.68284502 23.62727423 36.31365343 H 35.42715409 21.08157387 32.47461142 H 33.44327357 21.68203551 33.79538912 H 32.41802983 22.83819932 35.73650365 H 33.86210969 24.11356588 37.32474399 O 39.60296583 22.47973883 33.65714373 C 40.67673532 24.34933242 32.39198790 C 40.02040363 22.96474495 32.38614497 C 38.23904905 22.41342605 33.86764809 C 37.41542807 21.71599416 32.95323891 C 36.06084776 21.63360914 33.16988808 C 36.30641297 22.95560064 35.22817827 C 37.72310823 22.99336056 35.01793498 C 38.63632497 23.66691283 35.97411572 C 38.80333006 23.19515449 37.31658508 C 38.17404517 22.01205153 37.78828731 C 38.36154372 21.57296953 39.08150775 C 39.18625457 22.29250208 39.97506222 C 39.82910719 23.43218225 39.54449488 C 39.66957755 23.90324472 38.21625510 H 40.75949892 22.27085540 31.96149509 H 39.17500371 23.02478482 31.68014333 H 37.86857191 21.22150580 32.09416228 H 36.30062761 24.18721238 37.01347401 H 37.53961761 21.44462905 37.10970024 H 37.87043924 20.65945929 39.41684956 H 39.31973756 21.93881178 40.99714616 H 40.48241462 23.98781631 40.21908963 O 41.41486749 24.65146721 31.47274645 O 39.23669775 25.19240445 34.25307348 C 40.35612646 25.05144706 37.74971866 C 40.22485286 25.46767263 36.44660001 C 39.38095606 24.76139186 35.55783333 C 40.43891366 25.36743733 33.51208635 H 40.99305451 25.60536454 38.44053047 H 40.74471785 26.35928746 36.09640311 H 40.42720555 26.35809929 33.03614503 H 41.32575563 25.32207797 34.16648736 NAME = C17H20N2O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H20N2O2/c1-12(20)19-16-10-6-5-9-14(16)18-15(11-17(19)21)13-7-3-2-4-8-13/h2-4,7-8,11,14,16,18H,5-6,9-10H2,1H3/t14-,16-/m0/s1 # SMILES : O=C1[CH][C](N[C@@H]2[C@@H](N1C(=O)C)CCCC2)c1ccccc1 # Smarts: Unknown # Reference code: PUGBID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.30930747 27.51089074 27.27048284 C 12.52272346 28.03757001 25.36022935 O 12.33808668 30.44919159 22.69237268 N 12.04939729 29.13985337 24.53416643 N 11.33075709 30.19726075 27.10122822 H 11.15789716 31.04737365 27.62502815 C 14.17556034 29.01189238 23.23728142 H 14.71551541 29.69923789 22.57959410 H 14.11409677 28.02538388 22.76210383 H 14.72277513 28.88153564 24.17906400 C 12.78921446 29.58185607 23.43934129 C 10.73821556 29.78135011 24.72563967 H 10.87701516 30.83481355 24.43531671 C 9.65065755 29.17048771 23.82734968 H 9.52967184 28.10507073 24.08513240 H 9.98777865 29.21696614 22.78487894 C 8.32458813 29.91782109 24.00337366 H 7.54334515 29.45029216 23.38723193 H 8.43955266 30.94813913 23.62765503 C 7.88574823 29.95454098 25.47140874 H 7.62234263 28.93570255 25.80067343 H 6.97732901 30.56257015 25.58912307 C 8.99395941 30.50142700 26.38035922 H 8.68797794 30.44271315 27.43628314 H 9.17072869 31.56642686 26.15086230 C 10.29872276 29.72466749 26.18678802 H 10.12426700 28.66309850 26.45128610 C 12.33573505 29.38068304 27.51181720 C 12.72290798 28.28141847 26.77522623 C 12.94463040 29.68525361 28.82601877 C 14.32101189 29.49495534 29.02843927 H 14.93378847 29.13974879 28.20046056 C 14.90162108 29.78109111 30.26162368 C 14.11884079 30.26652837 31.31164482 H 14.57489267 30.49217699 32.27532377 C 12.74944334 30.46113213 31.12218665 H 12.13060702 30.82666525 31.94145590 C 12.16675734 30.17396782 29.88928763 H 11.08986474 30.29292947 29.76174107 H 15.97245731 29.63480874 30.40133535 NAME = C14H18N2O2S2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H18N2O2S2/c17-20(18,13-4-2-1-3-5-13)15-7-11-6-12-9-19-10-16(12)14(11)8-15/h1-5,11-12,14H,6-10H2/t11-,12-,14+/m1/s1 # SMILES : O=S(=O)(c1ccccc1)N1C[C@H]2[C@@H](C1)C[C@H]1N2CSC1 # Smarts: Unknown # Reference code: VENKAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.29885818 38.35649164 52.58044604 O 45.35603915 37.17250195 53.46337330 N 45.57048595 38.98776218 51.77050481 N 45.80570378 39.67258274 48.68694731 C 45.11418854 40.17911028 51.03996446 H 45.10028724 41.07344150 51.69247709 H 44.11398448 40.01631662 50.62695594 C 45.28124993 40.51177068 47.65627224 H 44.65449096 41.31714829 48.05507734 H 44.70479023 39.92536798 46.93084694 C 44.81478082 39.58909190 54.33164854 C 44.05868650 41.63336655 55.35905014 H 43.34462395 42.45467042 55.41542105 C 43.90048625 40.64591554 54.38678667 H 43.06576851 40.67131420 53.68814746 C 47.03490230 39.06788243 51.87278983 H 47.45072133 38.08842441 52.13196549 C 47.64021535 38.42223237 49.43884560 H 48.69948388 38.17967310 49.29008371 H 47.12658451 37.51012576 49.77249743 C 46.96892227 38.94752757 48.17261066 H 46.62505385 38.13603262 47.51483479 C 45.87943580 39.50991326 55.23505496 H 46.56283499 38.66360306 55.18751112 S 46.75308287 41.27162534 46.74778898 H 47.34797230 39.79942768 52.64260807 C 47.42924905 39.55278557 50.47091099 H 48.30972816 40.20382403 50.52497700 C 46.18580145 40.33631167 49.94671928 H 46.41455503 41.40212867 49.77615471 C 47.84660312 39.92862031 47.32988108 H 48.29878498 39.40884040 46.47668839 H 48.65265820 40.36700195 47.93320096 C 46.02691521 40.50340478 56.20276720 H 46.84756475 40.44354973 56.91731921 C 45.12101182 41.56479230 56.26316394 H 45.23835123 42.33670933 57.02348052 NAME = C19H23Cl2N3OS:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H23Cl2N3OS/c1-12-7-13(2)10-24(9-12)11-14-15(20)5-4-6-16(14)26-19-22-17(21)8-18(23-19)25-3/h4-6,8,12-13H,7,9-11H2,1-3H3/t12-,13+ # SMILES : COC1=[N]=C(N=C([CH]1)Cl)Sc1cccc(c1CN1C[C@H](C)C[C@@H](C1)C)Cl # Smarts: Unknown # Reference code: PUKBUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.62878074 19.06545457 18.75111529 H 40.57608963 19.94015064 17.52899911 C 40.47350118 20.96082445 20.13149202 H 40.21755482 21.76738498 19.40178693 H 39.52822685 20.47207737 20.41399622 C 41.11632852 21.59925182 21.36506294 H 41.27032792 20.79372858 22.10123211 H 39.22578865 22.21965110 22.27099544 N 40.95278891 18.01846128 22.61918050 S 40.23417900 16.92963949 20.35868589 C 41.84003032 18.45569264 23.51023946 C 39.98809521 19.10057458 24.84531760 H 39.51226800 18.11290165 24.81634519 H 39.86321617 19.56124842 25.82913543 H 39.54731295 19.73252669 24.06367564 O 41.41387425 18.99132757 24.66644770 C 40.19628315 22.65090745 21.98501940 H 40.64764809 23.08619795 22.88737282 H 39.99984957 23.47459278 21.28244745 C 41.16662625 16.82985524 18.84164342 C 41.70875699 15.59650970 18.48015694 H 41.58408437 14.74576899 19.14733793 C 42.41505801 15.47194868 17.28593194 H 42.84976913 14.51440856 17.00142554 C 42.57001360 16.57670580 16.45596515 H 43.11921846 16.50223558 15.51941123 C 42.01072003 17.80227562 16.82503134 C 41.29341921 17.97243782 18.01972595 C 43.37551282 21.09961627 20.34199128 H 43.54318571 20.30655623 21.08640331 C 42.64504902 20.46485740 19.15627884 H 43.24215171 19.62924871 18.76327670 H 42.56065276 21.21736974 18.33695782 C 44.73625626 21.64796858 19.91350751 H 45.36929549 20.85655937 19.48834179 C 41.46409947 17.52995887 21.48033690 C 43.60201590 17.86331320 22.07595179 Cl 42.23951906 19.13605408 15.71601279 Cl 45.29781056 17.76002274 21.67902136 N 41.33164719 19.94578275 19.53006522 N 42.75487821 17.41236461 21.15942081 C 43.22876880 18.40772789 23.29513776 H 43.93874394 18.78000390 24.02647712 C 42.49142011 22.16576122 20.99679504 H 42.98770998 22.57174252 21.89270592 H 42.36120213 23.01433753 20.29971434 H 44.62826445 22.43692903 19.15406296 H 45.27366935 22.08058045 20.76868447 NAME = C23H16INO2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C23H16INO2/c24-15-9-11-16(12-10-15)25-20-8-4-2-6-18(20)22(26)23-14-13-21(27-23)17-5-1-3-7-19(17)23/h1-14,21,25H/t21-,23+/m1/s1 # SMILES : Ic1ccc(cc1)Nc1ccccc1C(=O)[C@@]12C=C[C@@H](O1)c1c2cccc1 # Smarts: Unknown # Reference code: PULQET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.64932322 21.80157201 33.18024922 H 14.64114770 22.11195277 33.45413746 H 16.12619655 21.06706385 35.17273516 H 19.01499767 20.29171220 35.56664751 C 19.08281735 18.78158730 33.87448066 H 18.79143045 17.85631173 34.36227729 C 19.51726147 18.97413175 32.62739500 H 19.68668756 18.26467734 31.82535843 O 20.91798683 20.11576588 30.51414268 O 20.04234568 20.87453971 33.82184578 N 22.17880708 21.94866429 29.18359874 H 21.89848822 20.98185794 29.41921283 C 22.78530356 22.17612412 27.94381342 C 22.53760751 23.31068381 27.15184184 H 21.84448635 24.07692246 27.49311022 C 23.13774649 23.44901267 25.90221290 H 22.92923639 24.33287336 25.30187534 C 21.81037769 22.83761339 30.15724418 C 22.23434115 24.18614295 30.15174909 H 22.90802819 24.52880053 29.37036884 C 21.83478687 25.06158155 31.14589963 H 22.18909961 26.09253424 31.11545558 C 20.99822241 24.63824159 32.18995970 H 20.67917524 25.33592519 32.96222565 C 20.60669774 23.31359321 32.24190196 H 19.99840364 22.96575303 33.07184289 C 20.99883966 22.37761630 31.25686188 C 20.58918365 20.97875316 31.35145694 C 19.65394204 20.50040780 32.46422145 C 18.94404678 20.18603628 34.48098376 C 17.75829118 20.84744205 33.77226797 C 18.20674342 21.04522531 32.45672781 C 17.39720474 21.61050975 31.49289612 H 17.74730358 21.77069630 30.47300109 C 16.09713618 21.99423597 31.87578890 C 16.48308484 21.21558120 34.15305986 I 24.89252805 22.66293994 23.53083286 C 23.98080068 22.44734097 25.41861211 C 24.21783456 21.30048369 26.17907448 H 24.86835014 20.51184078 25.80540594 C 23.62640904 21.17252416 27.43191418 H 23.82158434 20.28408015 28.03314002 NAME = C22H17F4N3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H17F4N3/c1-28(2)18-10-5-11-19-21(18)27-22(20-16(25)8-4-9-17(20)26)29(19)12-13-14(23)6-3-7-15(13)24/h3-11H,12H2,1-2H3 # SMILES : Fc1cccc(c1Cn1c(nc2c1cccc2N(C)C)c1c(F)cccc1F)F # Smarts: Unknown # Reference code: PUMYAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 69.04192709 48.41912364 69.76690116 N 69.97910428 50.15873844 70.84181607 F 70.29903136 48.75976940 66.95636603 F 66.38830365 46.31651924 67.97194971 F 71.02654895 46.48798112 71.13263154 F 72.23983662 50.41927230 68.80225964 C 70.20760969 49.03665119 70.19157492 C 67.99247447 49.22034430 70.19302166 C 66.60773793 49.05149289 70.08820466 C 65.84324745 50.05056731 70.67912373 C 68.60451970 50.31142018 70.85578582 C 68.92449265 47.23969194 68.91685822 C 68.36575898 47.54379290 67.54521634 C 69.06963507 48.30960355 66.60922115 C 68.58106786 48.62437395 65.34922580 C 67.32177700 48.14550358 64.98702736 C 66.57806571 47.36471393 65.87015939 C 67.11709215 47.08349311 67.11913723 C 71.55044866 48.48098543 69.96970149 C 71.94195093 47.22476708 70.45433488 C 73.21693658 46.70144778 70.29098950 C 74.16674427 47.46773115 69.61576224 C 73.83969574 48.72846870 69.11792409 C 72.54921049 49.20831073 69.30271304 H 66.14782895 48.19662023 69.59965519 H 68.29548280 46.49371281 69.41728403 H 69.92775877 46.81037216 68.81680098 H 69.18436723 49.22974082 64.67607477 H 66.91734078 48.38154380 64.00391736 H 65.59571776 46.97622207 65.61027556 H 73.45028634 45.72093858 70.70055089 H 75.17442721 47.07832982 69.47827505 H 74.56337357 49.34201960 68.58541577 N 68.35509672 52.39071721 72.16406270 C 66.41455304 51.15518553 71.33034920 C 67.80729585 51.33074688 71.45551875 H 65.74225137 51.90268104 71.74340197 H 70.28486191 52.22642216 71.34488005 H 69.44504161 53.76030815 70.94944485 C 69.61159005 52.99463540 71.73198567 C 67.45921894 53.31622119 72.82791756 H 70.08976176 53.48310464 72.59196550 H 66.90698830 53.97376981 72.12637477 H 66.72870277 52.77510370 73.44260857 H 68.05357015 53.95700159 73.49083295 NAME = C15H20O5(3):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H20O5/c1-15(2,3)12-10-6-4-5-7-11(10)13-17-8-16-9-18-20-14(12)19-13/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14+/m1/s1 # SMILES : CC([C@H]1[C@@H]2OOCOCO[C@@H](O2)c2c1cccc2)(C)C # Smarts: Unknown # Reference code: PUPKOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 56.43152004 57.02990726 58.13970115 H 57.41741253 57.24915297 56.68257237 H 56.96602459 59.58871767 58.49139379 H 57.92470063 55.54558280 59.79189461 C 58.40763856 57.92825506 58.49378298 H 57.78503390 55.92744238 57.79188853 C 59.84779662 57.71175244 57.99740447 H 60.18667130 56.68156729 58.15592864 H 59.90380040 57.92798452 56.92114030 H 60.55188143 58.38320079 58.50742387 C 57.98656605 59.36846500 58.14517068 H 58.66493679 60.11354656 58.57819898 H 58.00391589 59.50243782 57.05475817 O 59.78308483 55.83391252 60.45530998 O 57.81064391 56.13708999 61.75003457 O 57.56753088 54.69817910 62.02703044 O 59.71304047 53.82817175 62.50356029 O 60.61269136 56.03258025 62.66804025 C 58.41876399 56.24224700 60.47742874 C 58.46442862 54.23406630 63.01450100 H 57.94510295 53.33187444 63.37413585 H 58.56833143 54.98294297 63.81382517 C 60.82783970 54.65389455 62.82598556 H 61.64067332 54.28111584 62.18150022 H 61.09531618 54.53546375 63.88889049 C 60.64934402 56.53147489 61.31846610 H 61.65422807 56.33542161 60.90322413 C 60.36720106 58.01111681 61.43479465 C 61.25525830 58.80895978 62.16315910 H 62.15634460 58.35874181 62.58087421 C 60.98384139 60.15622391 62.38026999 H 61.68288613 60.77181906 62.94579210 C 59.79457045 60.70229126 61.89324058 C 58.91238208 59.90899012 61.16455421 H 57.97515435 60.33734897 60.81044043 C 59.19643030 58.56248498 60.89427834 C 58.26078847 57.71206986 60.05848623 H 57.22539554 57.99474627 60.30318685 H 59.54977787 61.74641365 62.08798697 NAME = C2H5N3S2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) # SMILES : NC(=S)NC(=S)N # Smarts: Unknown # Reference code: DTBIUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.32060686 38.70602680 31.37071880 H 24.91112706 37.64430728 27.66657675 H 24.19419667 36.07290515 27.86237358 H 25.57922189 38.79382895 29.40496622 H 24.40816340 37.07613185 32.21964710 N 24.66182316 36.87049292 28.27219519 N 25.16414673 38.16046162 30.08683120 S 23.90888018 35.77467320 30.54919676 S 26.07710794 40.18887926 31.48485287 H 24.96088275 38.37965300 33.32457470 N 24.84860496 37.99263610 32.39700294 NAME = C16H32:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C16H32/c1-11(2)13(15(5,6)7)14(12(3)4)16(8,9)10/h11-12H,1-10H3/b14-13+ # SMILES : CC([C](C(C)(C)C)[C](C(C)(C)C)C(C)C)C # Smarts: Unknown # Reference code: PUVCUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 9, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.47553119 42.65900295 27.04779444 C 39.09486835 45.14658460 25.93774183 H 39.39936254 45.79847972 25.11442880 H 38.05287601 44.84531279 25.77661965 H 39.11887928 45.75540184 26.85195865 C 38.33878719 44.05696293 23.21839864 H 37.61695236 43.36813844 23.67519259 H 38.09674691 45.06924333 23.55752049 H 38.17189294 44.03583505 22.13099480 C 40.61240650 39.22168499 24.12586266 H 41.57261658 39.00080300 24.59989185 H 39.80909774 38.89391378 24.79650817 H 40.55328350 38.60106270 23.22122006 H 43.04271504 40.07904010 25.25743556 C 40.73860899 40.09696061 27.01971379 H 39.64445910 40.16746958 27.06508365 H 40.99545198 39.08981511 26.67621169 H 41.11788097 40.19015606 28.04840011 C 39.36874358 43.21176065 27.36770443 H 40.01600050 42.51292600 27.90372037 C 40.02535814 43.92501335 26.15159439 C 40.12089552 43.00063030 24.88020337 C 40.57146075 41.70326341 24.91150488 C 40.44511622 40.70344460 23.70135304 C 41.53607178 40.95230369 22.62700692 H 41.52941246 41.97094524 22.22268296 H 42.53756161 40.77423352 23.03791104 H 41.39540688 40.25911055 21.78394741 C 41.40435132 44.51791717 26.54288679 H 42.16926332 43.75772537 26.73826053 H 41.79043121 45.16815176 25.74811140 H 41.30368413 45.12957703 27.45217617 C 39.02876677 40.71073546 23.05877432 H 38.81975770 41.55793056 22.40057257 H 38.90351310 39.80433063 22.44953923 H 38.25670420 40.69787511 23.83943104 C 40.80266962 44.73543740 23.11599191 H 41.83423030 44.37655282 23.23264189 H 40.65455718 44.99374729 22.05697928 H 40.70720006 45.66534032 23.68946313 C 39.79506215 43.63600272 23.51885372 H 40.00289407 42.85010639 22.79733760 C 41.34513108 41.22037298 26.14896169 H 41.37178947 42.08612246 26.80563107 C 42.84227690 40.97373127 25.85913969 H 43.28165694 41.83312103 25.33480409 H 43.38086602 40.84928951 26.81024108 NAME = C16H12O5S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H12O5S/c1-11-6-8-12(9-7-11)22(18,19)21-15-10-16(17)20-14-5-3-2-4-13(14)15/h2-10H,1H3 # SMILES : Cc1ccc(cc1)S(Oc1cc(=O)oc2c1cccc2)([O])[O] # Smarts: Unknown # Reference code: VESFUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.81819072 34.02998709 30.43807449 C 19.81674308 37.26500855 29.59239735 C 19.57415128 34.89997630 30.07101662 C 19.20075353 38.51911063 29.55321395 H 18.15375956 38.59653351 29.84129857 C 19.93514976 39.62782968 29.15034700 H 19.45473698 40.60543228 29.11988566 O 23.38754693 33.43102871 27.93623248 O 24.06718337 33.88193227 30.31566755 C 26.88040696 35.67871103 26.56595130 H 27.08554875 35.73070480 25.49611594 C 25.69114980 35.10323435 27.00271898 H 24.96769440 34.69995027 26.29637948 C 29.11510370 36.77892838 26.99312644 H 29.00787445 37.23030882 25.99911903 H 29.49207716 37.54412662 27.68276467 S 23.93652561 34.30522594 28.94331359 O 23.04370039 35.73001241 28.92902375 C 25.43777033 35.04116042 28.37449832 C 21.17022030 37.11807476 29.22837384 C 20.96298157 34.73120490 29.70119147 H 21.34318332 33.71627995 29.76649301 C 21.72272320 35.78539822 29.30028273 C 21.28288875 39.49845814 28.78466403 H 21.84954179 40.37368763 28.47040764 C 27.81894228 36.18954756 27.47570168 C 21.89460098 38.25377456 28.82369852 H 22.93976032 38.13761228 28.54315899 H 29.88812479 35.99920219 26.91604770 C 26.35034137 35.53947053 29.30648782 H 26.13359173 35.47146399 30.37107660 C 27.53325331 36.11068433 28.84738514 H 28.25109192 36.50181686 29.56921829 NAME = C2H3NO4:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5) # SMILES : OC(=O)CN(=O)=O # Smarts: Unknown # Reference code: NTRACD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.26509425 23.07416816 12.71985593 O 15.03085345 22.54165729 12.91185789 C 16.25557697 23.87995944 11.42733048 H 15.53394593 24.70033355 11.50018294 H 16.01594366 23.22970770 10.57951065 O 17.20308274 22.92461784 13.46062456 N 17.61634635 24.48058664 11.18001504 O 17.81896726 25.59658525 11.64696409 O 18.40979114 23.80027637 10.53804016 NAME = C4H8O2S2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 # SMILES : O[C@H]1CSSC[C@@H]1O # Smarts: Unknown # Reference code: DTHDOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.17153408 15.64590754 20.82080676 H 11.78975125 13.48471874 18.54430484 H 10.13943670 15.86845707 20.51304411 H 11.13994286 14.92354038 21.64740106 O 13.87715862 14.11000143 18.70576999 C 11.93499294 15.08174813 19.62204324 C 13.38812020 14.68791613 19.93440614 C 14.28147121 15.85653010 20.36714509 H 14.65541674 13.56951762 18.90844809 H 11.96049618 15.85013987 18.82488956 H 13.37258092 13.92472513 20.73259216 H 14.30622317 16.64206714 19.59996662 H 15.31026127 15.50202109 20.53751509 S 11.87346697 17.22235225 21.39738142 S 13.74083064 16.55885026 21.96216903 NAME = C13H22O6:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C13H22O6/c1-6-7(17-12(2,3)16-6)8-9-10(11(14)15-8)19-13(4,5)18-9/h6-11,14H,1-5H3/t6-,7+,8+,9-,10-,11-/m0/s1 # SMILES : C[C@@H]1OC(O[C@H]1[C@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)O)(C)C # Smarts: Unknown # Reference code: QACJIN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.06770023 41.53802911 38.63804722 C 40.56064002 40.39425625 37.77064341 H 36.66101597 42.09716934 37.24455263 H 41.65267853 40.43260025 37.67820995 H 40.27923119 39.43229885 38.21548370 H 40.11134129 40.47581748 36.77467300 C 40.64614360 41.51664643 40.05658587 H 40.37096817 40.58397911 40.56442330 O 36.13857557 43.94509211 38.08367569 O 40.37849984 42.76973880 37.97981134 O 37.83317377 43.56852076 36.48665192 O 40.83479433 45.63718302 36.51486782 O 40.55893289 46.13460534 34.28419313 C 37.11326535 43.03862331 37.58879882 C 38.14447136 42.82481684 38.70832587 C 39.35112563 43.70737336 38.28842561 C 38.85297909 44.43448134 37.02887069 C 39.90325690 44.70304088 35.96377472 C 39.39138365 45.41401541 34.70492579 C 38.92162813 44.52300407 33.57452584 C 41.29667290 46.50524926 35.45383257 C 41.00148605 47.94780728 35.86192717 H 35.52874236 44.13968598 37.35423657 H 39.67974017 44.41477277 39.06381183 H 38.40744887 45.39813977 37.33346367 H 40.40734900 43.75826142 35.69471827 H 38.58960335 46.12601393 34.98723783 H 38.03867946 43.95352749 33.88827733 H 39.71302215 43.81809426 33.28784952 H 38.65937559 45.12605606 32.69625373 H 41.36550009 48.64344010 35.09537351 H 41.49446735 48.18102623 36.81417459 H 39.92142221 48.09238536 35.98771862 H 37.71952278 43.08346443 39.68907228 H 40.26146374 42.35643931 40.64966448 H 41.74000285 41.59274214 40.02094344 C 42.77342133 46.25157669 35.17795714 H 43.10910213 46.84955856 34.32122646 H 42.92756684 45.19040191 34.95022574 H 43.37629108 46.51960396 36.05432177 NAME = C18H17F2NO3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H17F2NO3/c19-14-5-1-12(2-6-14)16-21-17(13-3-7-15(20)8-4-13)24-11-18(21,9-22)10-23-16/h1-8,16-17,22H,9-11H2/t16-,17+,18- # SMILES : OC[C@]12CO[C@H](N2[C@H](OC1)c1ccc(cc1)F)c1ccc(cc1)F # Smarts: Unknown # Reference code: QADLUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.98885310 56.84293115 45.79417698 H 47.95903249 56.03758633 47.06291482 O 46.97307555 57.81026853 47.60586357 C 48.91597709 57.84645312 46.26413370 C 48.54877857 57.56572432 49.47785720 C 47.71059325 56.63036992 50.09439473 H 46.68870141 56.51393526 49.73505550 C 48.17420536 55.83890459 51.14520274 H 47.53707304 55.09985296 51.62831866 C 48.01949284 58.45268453 48.35616539 H 47.58097875 59.36899181 48.78417623 N 49.05845359 58.80096444 47.39489950 C 48.95435742 60.17009616 46.82909249 H 47.90411558 60.53160295 46.89832401 C 48.70814826 58.78948178 45.06200956 H 49.19540954 58.44519778 44.14339440 H 47.62958192 58.93998351 44.87262525 H 48.29261158 62.56222298 47.93281034 C 50.17611071 56.99601109 46.13243019 H 51.03351377 57.65499375 45.90798957 H 50.36848464 56.49361187 47.09599078 O 49.95192976 56.05082143 45.07933834 H 50.73246631 55.48295574 45.00620447 C 49.48491330 56.00820497 51.57519397 C 50.34089116 56.93473105 50.99205672 H 51.36082765 57.03615961 51.35967918 C 49.86205843 57.71141042 49.93693909 H 50.51322724 58.43666200 49.45073186 F 49.94490677 55.24119708 52.59749696 O 49.32044742 60.01614281 45.46617944 C 49.86720822 61.15468162 47.51079690 C 51.23454414 60.88154355 47.63901529 H 51.63031384 59.94798302 47.24039177 C 52.08397302 61.78534972 48.26956798 H 53.15042269 61.59318796 48.37595021 C 51.54147226 62.96314826 48.77782002 C 50.19050486 63.26394339 48.67328224 H 49.80787642 64.19558090 49.08624967 C 49.35748006 62.34537444 48.03064914 F 52.36439209 63.84444272 49.40006534 NAME = C16H22O3S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H22O3S/c17-16-11-7-2-1-4-8-13(16)12-15(16)20(18,19)14-9-5-3-6-10-14/h3,5-6,9-10,13,15,17H,1-2,4,7-8,11-12H2/t13-,15-,16+/m0/s1 # SMILES : O[C@]12CCCCCC[C@H]1C[C@@H]2S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: QADNEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.51681315 16.89150846 19.47678897 O 21.35211862 17.14614799 19.07486030 O 21.20761097 15.37469990 20.87559436 C 18.70102548 17.78497414 20.55113677 C 20.09084827 17.73138815 21.33182238 C 20.20495307 19.26416231 21.19450296 C 19.03810574 19.28163257 20.17688207 C 18.01964742 20.40218218 20.32103989 C 16.93999484 20.46545032 19.23557347 C 16.09081797 19.19840557 19.05771633 C 15.45676037 18.64741406 20.35337512 C 16.13959631 17.40943192 20.95450015 C 17.55313816 17.54942898 21.54224106 H 19.31519060 16.93162626 18.91546701 H 20.04938571 17.31725364 22.34766346 H 19.44582783 19.27472910 19.15359090 H 21.16493951 19.66227893 20.84607756 H 19.95462619 19.76001724 22.14201530 H 17.55058371 20.34206968 21.31706600 H 16.69514707 18.40657736 18.59106771 H 15.29577232 19.43290374 18.33469415 H 14.41531565 18.36156229 20.14330109 H 15.38871267 19.44554562 21.11240617 H 16.16354593 16.61415662 20.19546027 H 15.50079607 17.03177022 21.76857034 H 17.57272052 18.33547869 22.31430850 H 17.78579590 16.60581803 22.06005209 H 18.57065178 21.35776465 20.32084702 H 17.41562602 20.71021065 18.27153062 H 16.27435194 21.31332746 19.46681642 C 22.89748239 17.37615713 21.19304871 C 23.66308647 18.30131452 20.48131886 C 24.85089756 18.77132033 21.04245543 C 25.25656766 18.32216802 22.30080493 H 23.33259925 18.62463412 19.49538408 H 25.46188002 19.48750050 20.49368324 C 24.48344866 17.39249240 23.00144350 C 23.29772994 16.91140995 22.44841899 H 26.18464955 18.69259348 22.73578992 H 24.80983349 17.03404634 23.97729395 H 22.69615042 16.16740523 22.96916334 NAME = C17H14Cl2O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H14Cl2O3/c1-21-16-8-5-12(9-17(16)22-2)15(20)7-4-11-3-6-13(18)10-14(11)19/h3-10H,1-2H3/b7-4+ # SMILES : COc1cc(ccc1OC)C(=O)/C=C/c1ccc(cc1Cl)Cl # Smarts: Unknown # Reference code: VIDDIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.01589939 20.50820389 27.86386452 C 4.89043959 19.70987231 28.99757087 C 5.89730646 19.67641308 29.96643409 H 5.78033804 19.05956426 30.85493094 C 7.03199840 20.45050423 29.77991755 Cl 6.27592197 22.24172214 26.25776560 C 7.21807876 21.27122356 28.64733156 C 6.16725452 21.27738025 27.70101555 H 4.23085783 20.53258897 27.11227398 H 7.80232841 20.44168954 30.55016985 H 16.01860672 20.31446828 31.67088192 O 10.57031235 23.81742980 28.05267019 O 15.30701412 24.35793449 29.71914605 O 15.77623463 22.36331429 31.30256143 C 12.27391948 21.59159616 30.40103325 H 11.52237092 20.83384527 30.61057559 C 13.52622235 21.46007627 31.00478114 H 13.71369174 20.61652169 31.66531079 C 14.53218388 22.39796616 30.76590180 C 14.27103954 23.49450750 29.89376439 C 13.02433818 23.60764907 29.30018047 H 12.78463858 24.42609350 28.62469052 C 12.00622433 22.66345716 29.54296744 C 10.70643611 22.87999686 28.84538170 C 9.58218179 21.95244372 29.12546114 H 9.72355095 21.16229890 29.86130709 C 8.41111812 22.08252283 28.46624211 H 8.36516027 22.87229542 27.71349140 C 15.08962110 25.46774773 28.85003816 H 16.03002628 26.02703780 28.84675195 H 14.27785587 26.11420791 29.21822615 H 14.85396455 25.13711450 27.82657658 C 16.09413842 21.28700052 32.18178080 H 15.44291053 21.28720568 33.06976583 H 17.13002553 21.45603584 32.49049496 NAME = C18H26O5:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H26O5/c1-10(2)12-5-4-11(3)8-15(12)23-18(20)21-9-16-13-6-7-14(13)17(19)22-16/h6-7,10-16H,4-5,8-9H2,1-3H3/t11-,12+,13+,14-,15-,16-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)OC[C@H]1OC(=O)[C@H]2[C@@H]1C=C2)C(C)C # Smarts: Unknown # Reference code: QAGJUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.31816727 40.00500854 35.50185791 C 29.62086267 41.32967146 39.50765190 O 28.97373717 42.03557870 40.25400269 O 29.48681767 41.19395678 38.18171510 C 28.42815731 41.98139130 37.54603808 H 28.11279165 42.74583616 38.26997407 C 29.01439739 42.63464610 36.29131930 H 29.35508446 41.81139162 35.63634976 C 27.88003993 43.37138807 35.55508201 H 28.26991233 43.81728100 34.62951078 H 27.52061667 44.21042295 36.17342509 C 26.70177109 42.44855425 35.23054621 H 25.90795921 43.01712701 34.72217153 H 27.02824393 41.66928851 34.51950751 C 26.13501496 41.77139023 36.48568205 H 25.74466309 42.56716585 37.14659287 C 27.26125524 41.04910048 37.24019961 H 26.88095971 40.62586263 38.18202229 H 27.63153608 40.20487898 36.63455661 C 29.99098894 44.71368655 37.49268385 H 29.53953231 44.42589311 38.45164152 H 29.32327616 45.44231898 37.01097165 C 24.98206480 40.82064140 36.15956805 H 24.56782193 40.36458947 37.06947199 H 24.16508036 41.34691808 35.64644082 O 31.70546986 38.23452273 41.30290053 C 32.24778500 37.70705708 40.15112518 C 33.30926696 38.64751469 39.60847080 H 33.20165068 38.81215872 38.53038062 C 34.69162357 38.33807336 40.17531429 H 35.38818972 37.52872658 39.96267382 C 34.67078388 39.36849392 41.03667975 H 35.35699486 39.72404643 41.80485961 C 33.30774178 39.86451723 40.58256828 C 32.11649427 39.61037235 41.52282511 H 32.40386955 39.68532303 42.58290049 O 31.91500230 36.62865395 39.73150528 H 33.27831871 40.85730403 40.11670717 C 30.93224324 40.53043965 41.29407203 H 31.17399865 41.55194147 41.62496714 O 30.64460224 40.52580504 39.88225801 C 30.26465534 43.50444731 36.58752863 H 30.96408940 42.84344635 37.12434555 C 30.96734935 43.93715050 35.29432251 H 31.93363953 44.41016032 35.51724881 H 30.37308630 44.66813724 34.72727655 H 31.16023393 43.07869993 34.63507058 H 30.92988185 45.23751828 37.71939680 NAME = C19H17ClNO3P:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H17ClNO3P/c20-19-14-8-7-9-16(19)15-21-25(22,23-17-10-3-1-4-11-17)24-18-12-5-2-6-13-18/h1-14H,15H2,(H,21,22) # SMILES : Clc1ccccc1CNP(=O)(Oc1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: QAJJIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.11407052 0.56133942 19.90684867 H 8.45115419 0.37869184 19.06258300 C 10.11140209 -0.34963379 20.26058920 H 10.22966177 -1.26076505 19.67423906 C 10.94446440 -0.10877303 21.35406068 H 11.71682949 -0.82822602 21.62348355 C 10.77952602 1.05767268 22.10406483 H 11.42256456 1.25425724 22.96172044 P 7.58412629 3.12823229 18.88835311 O 7.00942828 2.09374928 18.00870831 O 6.64438297 4.37739832 19.28439420 O 7.98817422 2.67936169 20.39591688 N 8.91236814 3.85387102 18.24884243 C 10.34012539 7.29624759 19.03677507 C 9.16320862 8.98145272 17.78601932 H 9.02342235 10.02670048 17.51204691 C 8.34708972 7.98970890 17.24326887 H 7.55713722 8.25239047 16.54052206 C 8.53669442 6.65556689 17.60230645 H 7.88907888 5.88392598 17.18889922 C 9.53651698 6.27741889 18.50372323 C 9.76073548 4.83215229 18.91003245 H 10.81527848 4.56564505 18.74183833 H 9.61124485 4.73692797 19.99554429 C 5.52809381 4.29524055 20.11945122 C 5.32614119 5.36760405 20.98626096 H 6.04663115 6.18425096 20.99728638 C 4.20651476 5.36799678 21.81749692 C 3.30286755 4.30395169 21.78348371 H 2.43072688 4.30535192 22.43626954 C 3.52092967 3.23989028 20.90679012 C 4.63197001 3.22778559 20.06198305 H 4.80495279 2.40876060 19.36528716 C 8.97089600 1.72542296 20.66305838 C 9.79359268 1.98145127 21.76006940 H 9.64780511 2.89775519 22.33074181 H 9.14439298 3.57716781 17.30200946 H 4.04397186 6.20405034 22.49748826 Cl 11.60140688 6.89354748 20.18131540 C 10.16653926 8.63470207 18.69000150 H 10.81436942 9.39119640 19.12934304 NAME = C4H13NO2SSi:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C4H13NO2SSi/c1-8(6,7)5-9(2,3)4/h5H,1-4H3 # SMILES : C[Si](NS(=O)(=O)C)(C)C # Smarts: Unknown # Reference code: QAJYOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.70997967 21.67618219 18.06891044 H 12.31580356 20.74762225 18.65535741 H 13.56373691 21.27780678 19.80319734 S 14.50463501 24.93101964 18.74218952 Si 12.04606874 23.15437772 19.17404568 O 14.67644641 26.35885420 18.92884196 O 14.37442796 24.35397696 17.41549209 C 11.06863413 23.61940064 17.64870944 H 10.51046983 24.55194861 17.80758388 H 10.34826689 22.82946852 17.39249958 H 11.74358488 23.76644459 16.79625492 N 13.19630195 24.44501106 19.61863733 H 12.96297431 25.11876346 20.34448468 H 15.74263446 23.03480564 19.48424463 C 10.92866177 23.03131032 20.67861065 H 10.40662983 23.97886288 20.87230714 H 11.49147442 22.75591976 21.58062811 H 10.16117478 22.26235899 20.51295325 H 16.79230540 24.40177618 18.96571501 C 15.89603623 24.11772644 19.52852516 H 15.97112283 24.46219353 20.56490012 NAME = C26H20N2(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C26H20N2/c1-3-11-19(12-4-1)27-25-21-15-7-9-17-23(21)26(24-18-10-8-16-22(24)25)28-20-13-5-2-6-14-20/h1-18,27-28H # SMILES : c1ccc2c(c1)c(Nc1ccccc1)c1c(c2Nc2ccccc2)cccc1 # Smarts: Unknown # Reference code: QAKCUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.37567710 32.74026962 26.36127786 N 13.50491292 35.44958276 30.71682290 C 12.10689166 35.44136836 30.67288917 C 11.39877514 36.44895685 31.35413345 C 10.00840364 36.48085621 31.32213487 C 9.28993687 35.51930613 30.60595018 C 9.99066881 34.51861128 29.93113106 C 11.38335692 34.46851181 29.96267392 C 14.33623753 34.44990942 30.15952812 C 15.66982663 33.44860759 26.79283496 C 15.05071731 34.36730606 25.98183254 C 14.17429647 35.33503109 26.53688091 C 13.94096691 35.36377871 27.88899646 C 14.55042956 34.41678786 28.76376893 H 13.89188659 35.93013322 31.52187845 H 11.95115431 37.21201822 31.90632135 H 9.48123327 37.26935383 31.85982282 H 8.20169827 35.54890158 30.57835829 H 9.44787853 33.75419857 29.37444771 H 11.91391072 33.67203987 29.44350606 H 15.25049047 34.36907070 24.91044831 H 13.69963752 36.07023445 25.88739121 H 13.28605091 36.11960148 28.31727178 N 16.91506975 31.49841724 28.49012856 C 18.31309102 31.50663164 28.53406228 C 19.02120753 30.49904315 27.85281801 C 20.41157903 30.46714379 27.88481659 C 21.13004581 31.42869387 28.60100128 C 20.42931387 32.42938873 29.27582039 C 19.03662575 32.47948820 29.24427754 C 16.08374514 32.49809058 29.04742335 C 14.75015604 33.49939241 32.41411650 C 15.36926536 32.58069393 33.22511892 C 16.24568620 31.61296891 32.67007055 C 16.47901576 31.58422129 31.31795500 C 15.86955312 32.53121215 30.44318253 H 16.52809609 31.01786677 27.68507301 H 18.46882837 29.73598178 27.30063011 H 20.93874941 29.67864617 27.34712863 H 22.21828441 31.39909843 28.62859315 H 20.97210415 33.19380143 29.83250373 H 18.50607196 33.27596013 29.76344539 H 15.16949219 32.57892929 34.29650315 H 16.72034514 30.87776554 33.31956025 H 17.13393176 30.82839852 30.88967968 C 14.98182029 33.52115776 31.00638494 H 14.04430557 34.20773037 32.84567360 NAME = C22H24N2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H24N2/c1-15-16(2)22(24-20-13-9-6-10-14-20)18(4)17(3)21(15)23-19-11-7-5-8-12-19/h5-14,23-24H,1-4H3 # SMILES : Cc1c(Nc2ccccc2)c(C)c(c(c1C)Nc1ccccc1)C # Smarts: Unknown # Reference code: QAKDEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.84523756 26.78164739 21.06689431 H 23.31106570 26.83203297 22.06263332 H 22.71842134 25.71751712 20.82530938 H 21.85099919 27.23079566 21.14337926 C 23.95797671 29.36677293 18.46186877 C 23.43047556 30.65844152 17.89175980 H 22.85029532 31.21757801 18.63543176 H 22.77416374 30.48264024 17.02304214 H 24.23862739 31.30933081 17.54162295 N 21.96109045 29.22226041 19.85984331 C 23.21793180 28.69072363 19.45244143 C 21.76952528 29.93926261 21.04219587 C 20.52157343 30.54541264 21.28497094 C 20.29292869 31.24759349 22.46330177 C 21.29388816 31.36014999 23.43318310 C 22.53256786 30.76414400 23.19368888 C 22.77879707 30.06452441 22.01294180 H 21.34485507 29.50073987 19.10443779 H 19.72871524 30.45435125 20.53968593 H 19.31907022 31.70983428 22.62727725 H 21.11040932 31.90681419 24.35698106 H 23.32982739 30.84993387 23.93278258 H 23.75750034 29.62279745 21.83100721 N 26.89869768 27.09773959 18.19566613 C 25.64185633 27.62927637 18.60306802 C 27.09026285 26.38073739 17.01331357 C 28.33821471 25.77458736 16.77053851 C 28.56685944 25.07240652 15.59220768 C 27.56589998 24.95985001 14.62232635 C 26.32722027 25.55585600 14.86182056 C 26.08099107 26.25547560 16.04256765 H 27.51493306 26.81926013 18.95107165 H 29.13107289 25.86564875 17.51582351 H 29.54071792 24.61016572 15.42823220 H 27.74937881 24.41318582 13.69852839 H 25.52996074 25.47006614 14.12272686 H 25.10228780 26.69720255 16.22450224 C 24.90181142 26.95322707 19.59364068 C 25.42931257 25.66155848 20.16374965 H 26.00949281 25.10242199 19.42007768 H 26.08562439 25.83735976 21.03246731 H 24.62116074 25.01066919 20.51388650 C 25.18464866 28.83161072 18.02747470 C 26.01455057 29.53835261 16.98861514 H 25.54872243 29.48796703 15.99287612 H 26.14136680 30.60248288 17.23020006 H 27.00878894 29.08920434 16.91213019 NAME = C11H14ClNO:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H14ClNO/c1-11(2,3)10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14) # SMILES : O=C(C(C)(C)C)Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: QIFKAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.46747157 39.24340341 50.66847117 C 37.16570901 39.95279772 49.09726939 H 36.32993498 39.32214082 49.39509947 C 37.03576432 40.80409853 48.00144578 C 38.09936465 41.61764343 47.60924087 H 37.99451943 42.28132130 46.75317152 Cl 35.53762441 40.85562166 47.11285804 H 43.43694091 41.01558522 49.79223337 C 43.28169915 38.92581192 51.60651052 H 44.29197289 39.02667078 52.02696681 H 42.73797495 38.16485144 52.17808544 H 43.37806069 38.57165375 50.57040734 C 42.54273605 40.27812793 51.66933614 C 41.09061364 40.01216704 51.19208274 O 40.37509822 39.20313539 51.77431904 C 43.31257189 41.32081952 50.84248044 H 44.32398408 41.44190810 51.25385556 H 42.84059091 42.31469311 50.87549586 C 42.44571009 40.75383702 53.13314180 H 43.45115219 40.86548053 53.56228118 H 41.93574623 41.72496382 53.20391080 H 41.88528334 40.02957391 53.73538475 C 39.43835903 40.71742133 49.43054292 C 39.29073633 41.56996014 48.32355498 H 40.12214236 42.20717251 48.01563556 N 40.67708683 40.73350179 50.09391014 H 41.35991808 41.37112346 49.70120946 NAME = C18H20N4O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H20N4O/c1-13-3-7-15(8-4-13)11-17-20-21-18(23)22(17)19-12-16-9-5-14(2)6-10-16/h3-10,19H,11-12H2,1-2H3,(H,21,23) # SMILES : Cc1ccc(cc1)CNn1c(n[nH]c1=O)Cc1ccc(cc1)C # Smarts: Unknown # Reference code: QANKIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.51009740 32.42455981 26.87954290 H 15.55759472 33.00185442 25.56541715 H 14.20477588 33.99603110 26.12500566 C 15.89858239 33.97838034 27.46735607 C 15.61691665 33.92137457 28.83817492 H 14.74553966 33.36186026 29.18381626 C 16.43572576 34.55794452 29.76999158 H 16.20523957 34.48607555 30.83393491 C 17.56197961 35.27729116 29.36161730 C 17.84975287 35.33781646 27.99379481 C 17.03251365 34.69690698 27.06453659 H 17.28158662 34.75403514 26.00328022 C 18.43646672 35.98305181 30.37951890 H 18.15563527 35.65658681 31.39024495 C 19.89666609 35.77937859 30.17432044 C 21.91864690 34.75311149 29.95896983 C 20.23036341 32.78907216 31.78381481 H 21.30647454 32.81540443 32.02095286 H 19.91538534 31.73658055 31.75717040 C 19.43790385 33.55547024 32.80812261 H 17.59320715 32.50684586 32.42058525 N 21.96932158 36.11958130 29.81637410 N 20.54135238 34.55775743 30.20134059 N 19.95531376 33.31126887 30.41821169 O 22.79225213 33.89622248 29.88501073 H 20.36311434 32.67766983 29.72592349 C 18.07195654 33.30342066 32.99219030 C 17.31686373 34.07408929 33.87157325 H 16.25393728 33.85993553 33.99846116 C 17.89807633 35.12813833 34.59432108 C 19.26343081 35.37449494 34.40868529 C 20.02333753 34.59720456 33.53308447 H 21.08415387 34.81428482 33.39756747 H 16.94010911 35.41419836 36.50846699 H 18.72808759 35.88836117 27.65199978 H 18.27680740 37.07067514 30.33767151 H 22.79542169 36.66027868 29.59991622 N 20.74714589 36.74799198 29.94033050 H 19.74005958 36.19068156 34.95387185 C 17.08075795 35.94829086 35.55651228 H 17.56811476 36.90409760 35.78483215 H 16.08098584 36.16187315 35.15560134 NAME = C21H20N2O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H20N2O2/c1-21-20-16(15-10-6-7-11-17(15)22(20)2)12-19(24)23(21)18(13-25-21)14-8-4-3-5-9-14/h3-11,18H,12-13H2,1-2H3/t18-,21-/m0/s1 # SMILES : O=C1Cc2c3ccccc3n(c2[C@]2(N1[C@@H](CO2)c1ccccc1)C)C # Smarts: Unknown # Reference code: QAQDET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.84468502 28.36921664 37.01055343 C 37.98428818 31.20595513 34.73992907 C 37.62519137 28.93044147 35.72309180 C 37.61442283 27.50700187 35.86586581 C 38.10988384 25.15677128 35.72320817 C 36.98451928 24.86244460 36.51811480 H 36.75923335 23.82448516 36.76174394 C 36.15470964 25.87038381 37.00189532 H 35.28915701 25.63141110 37.61920057 C 36.48251301 27.18966013 36.67356755 C 34.62199234 28.44518058 37.78689454 H 33.87669681 27.74561238 37.38421706 H 34.20981557 29.45492457 37.71975530 H 34.80622637 28.19216589 38.84183830 C 36.54417101 29.41156784 36.41996202 C 36.29904692 30.86817245 36.63925224 C 36.69294231 31.29249913 38.06750220 H 37.75533894 31.07656294 38.23341915 H 36.10516598 30.73493464 38.80665570 O 38.34622186 31.89924802 33.79423854 N 37.03483490 31.66195805 35.63212907 C 34.91092982 32.58730211 36.01402820 H 34.82179737 33.22918872 36.90630142 H 34.03974669 32.75464602 35.37100343 C 36.25562768 32.85247815 35.28036146 H 36.11751820 32.83709244 34.18862381 H 36.53091961 32.36577763 38.22596567 C 36.87336174 34.18453131 35.65867235 C 38.03437287 34.28334145 36.42846704 C 37.90306846 36.69995056 36.37139536 H 38.30495919 37.67506219 36.64573593 C 36.74705524 36.61003227 35.59315521 H 36.24299883 37.51561109 35.25529851 C 36.23999962 35.36137752 35.23691816 H 35.34469601 35.30153685 34.61469880 H 38.86122612 29.42781739 34.02382840 C 38.57141123 29.82795186 35.00435716 H 39.51479880 29.96371939 35.56402247 C 38.43145111 26.46811914 35.39209408 H 39.30277059 26.68678400 34.77402822 H 38.73544180 24.34014548 35.36371603 H 38.55079896 33.37534347 36.73717518 C 38.54642202 35.53278766 36.78293704 H 39.45827302 35.59247856 37.37742560 NAME = C18H18O4(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18O4/c19-16-9-5-14-2-1-11-21-18(20)10-6-13-3-7-15(8-4-13)22-17(16)12-14/h3-5,7-9,12,19H,1-2,6,10-11H2 # SMILES : O=C1OCCCc2ccc(c(c2)Oc2ccc(CC1)cc2)O # Smarts: Unknown # Reference code: QAQJID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.99244888 30.94196900 39.63413155 H 30.66138288 29.94460411 39.96621716 C 29.82502814 31.94565438 39.77440927 H 28.99865386 31.62819624 39.12513381 C 30.27355454 33.34039144 39.41346302 C 30.07045077 33.84211848 38.12013987 H 29.45001215 33.28229174 37.42053694 H 33.24140341 33.96854675 38.09564393 H 32.92874940 32.42087534 36.12396150 H 32.69224316 29.91018809 36.23070427 O 30.74482787 30.68113537 37.23605170 O 32.83288292 30.71390316 38.14724119 H 31.83758311 31.23088359 40.27114875 H 29.46261373 31.90720387 40.81163250 C 31.04201252 34.09886264 40.30777479 H 31.17746193 33.74996440 41.33307105 C 31.71496887 35.24610148 39.88646188 C 31.60796478 35.63630592 38.55484913 C 30.73099228 34.98920234 37.68708030 H 30.65201492 35.32628805 36.65417073 O 32.51035063 36.57481185 38.03986868 H 32.39188655 35.78212929 40.55035754 H 36.43116347 34.42147103 35.25958388 C 34.86261754 34.01755951 36.68898241 C 35.01002236 32.51633762 36.77802340 H 35.07754442 32.23583315 37.84082754 H 35.94972244 32.19110364 36.30999771 C 33.81178908 31.76658525 36.14057843 H 34.03181944 31.53688370 35.08676282 C 33.41988316 30.46765767 36.83283744 H 34.29139402 29.83249816 37.03953733 C 33.55939353 35.95825152 37.35405146 C 34.33395881 36.78932794 36.52792297 C 35.37275447 36.21999580 35.79355446 H 35.96631818 36.86763531 35.14905554 C 35.62775123 34.84462231 35.86382305 C 33.84064052 34.60219593 37.44538985 H 33.29276653 38.30561039 36.99502165 O 34.06760379 38.12711250 36.43246270 NAME = C19H21NO:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H21NO/c1-13-10-11-18-16-9-5-8-15(16)12-17(19(21)20(13)18)14-6-3-2-4-7-14/h2-4,6-7,12-13,17H,5,8-11H2,1H3/t13-,17-/m0/s1 # SMILES : C[C@H]1CCC2=C3CCCC3=C[C@H](C(=O)N12)c1ccccc1 # Smarts: Unknown # Reference code: QAQWUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.60991297 26.75777099 22.29449635 C 19.47945515 25.43044001 21.02452173 H 18.70051778 26.16696291 20.82613868 C 19.40503683 24.15947243 20.45492589 H 18.56716056 23.89528038 19.80963959 C 20.41042279 23.22654239 20.71866317 H 20.35567030 22.22839775 20.28359750 C 22.80142747 24.40866963 24.29766699 C 22.72915494 25.23316519 22.99735357 H 22.58690612 26.28000723 23.32281354 C 24.06852340 25.16522511 22.30382108 H 24.12107050 24.63124777 21.35397514 C 25.14328698 25.80971928 22.80662932 C 26.46547013 26.07878745 22.12164757 H 26.40122298 26.04646104 21.02719982 H 27.21570271 25.33199186 22.43291078 C 26.84172091 27.47033132 22.67262435 H 26.32480469 28.24304106 22.08509796 H 27.91741196 27.67835612 22.61591132 C 26.30737519 27.47684329 24.12315504 H 27.09275728 27.16161571 24.83295936 H 25.98606359 28.47847163 24.44405511 C 25.17487820 26.46604051 24.09764420 C 24.46987480 26.08049015 25.19751733 C 21.56912922 24.83660119 22.11887468 C 21.48318162 23.56132952 21.54342405 H 22.25204635 22.81909395 21.75620472 N 23.59507259 24.98957663 25.28072974 O 22.20166262 23.36032704 24.50172872 C 24.68815957 26.61648902 26.59522858 H 24.51111704 27.69942450 26.65053031 H 25.73687318 26.46003613 26.89610736 C 23.71689141 25.80742758 27.47194715 H 24.11164957 25.60858418 28.47523711 H 22.76786571 26.34843145 27.58648818 C 23.47757561 24.51161441 26.67820039 H 22.46019919 24.12343042 26.80716149 C 24.48040560 23.39551194 26.97360866 H 24.30912802 22.54561497 26.30236335 H 24.36303867 23.04556903 28.00825846 H 25.51635391 23.73899733 26.84219165 NAME = C11H11NO4:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H11NO4/c1-11(15)7-5-3-4-6-8(7)12(9(11)13)10(14)16-2/h3-6,15H,1-2H3/t11-/m0/s1 # SMILES : COC(=O)N1c2ccccc2[C@](C1=O)(C)O # Smarts: Unknown # Reference code: MAZHIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.26291743 39.57941400 37.25091399 H 38.79328671 39.46911355 36.30170811 H 37.27382701 40.02541819 37.09220057 H 38.14673746 38.60764738 37.74601432 C 38.59440031 40.75542596 39.24938064 O 37.56162583 40.31810067 39.71527972 H 37.57525557 40.81005164 41.93161160 O 40.82871031 42.50166049 38.21850529 H 41.53291231 44.63585193 39.29743516 N 39.44897629 41.64115102 39.93690383 O 41.21383891 44.57340063 40.21634733 C 39.28407013 41.98460066 41.31650010 C 41.18392328 43.18227960 40.53817214 C 40.50777204 42.40815477 39.38183564 C 40.26388145 42.91249835 41.69277175 C 38.33663830 41.52373847 42.22775443 C 38.39299999 42.03118400 43.53082295 H 37.65715076 41.68782064 44.25766332 C 39.35692838 42.96575783 43.91294248 H 39.36809566 43.35065378 44.93196614 C 40.30739815 43.40830878 42.98769406 H 41.06539125 44.13909747 43.26879125 C 42.59860525 42.62721408 40.76146524 H 43.19310234 42.73581468 39.84430766 H 42.57298999 41.56485854 41.03869891 H 43.07909285 43.18961641 41.57157200 NAME = C4H4Cl2N4:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C4H4Cl2N4/c5-1-3(7)10-2(6)4(8)9-1/h(H2,8,9)(H2,7,10) # SMILES : Nc1nc(Cl)c(nc1Cl)N # Smarts: Unknown # Reference code: NUNKUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.09322876 28.30670090 23.40106271 H 25.10964958 27.96334554 21.40625587 H 24.33000863 26.74264991 22.33098808 Cl 23.89915322 26.36486123 24.90548981 N 24.79589691 28.68986007 25.75155779 C 24.66041223 27.92525187 24.69060011 Cl 26.56044953 31.83713878 24.11023974 N 25.66370585 29.51213993 23.26417176 C 25.79919052 30.27674813 24.32512944 N 25.44546066 30.71275656 26.71872340 C 25.36637400 29.89529910 25.61466684 H 25.34995317 30.23865446 27.60947368 H 26.12959413 31.45935009 26.68474147 NAME = C8H6N2O:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8+ # SMILES : O/N=C(/c1ccccc1)\C#N # Smarts: Unknown # Reference code: DUGMUN02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.49593144 21.67428366 18.74161573 H 12.84897570 21.51497662 16.89332071 N 12.42099822 25.19316667 13.10356472 N 11.67507289 22.26947539 14.80132688 O 10.82382821 22.33733137 13.71310164 C 12.48227498 23.28701110 14.87191660 C 12.44482896 24.33779191 13.89266516 C 13.45750073 23.37191095 15.97453490 C 14.33174772 24.46712793 16.05531593 H 14.28664316 25.25273428 15.30111906 C 15.25655479 24.55458113 17.09496870 H 15.92917345 25.41022613 17.14576532 C 15.31986451 23.55343620 18.06332442 H 16.04269789 23.62198467 18.87591147 C 14.45060809 22.45957067 17.98729318 C 13.52593301 22.36501559 16.95412255 NAME = C16H13NO6:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H13NO6/c1-22-16(21)12-9-5-2-3-6-10(9)15(20)23-13(12)14(19)17-8-4-7-11(17)18/h2-3,5-6H,4,7-8H2,1H3 # SMILES : COC(=O)c1c(oc(=O)c2c1cccc2)C(=O)N1CCCC1=O # Smarts: Unknown # Reference code: VOCBOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.74954801 24.63272238 23.69457982 C 16.98606063 26.63448945 23.19377036 H 17.01907382 26.37915183 22.12916815 H 17.38063885 27.65284424 23.30787347 C 15.55416676 26.57133199 23.75309912 H 14.93933033 25.80934064 23.25009630 H 15.01595790 27.52402350 23.70328530 O 13.69744237 26.93553181 25.81204753 O 16.04651377 28.57953059 27.00610369 O 15.63222744 29.15002719 29.15359649 O 17.44664341 25.30132493 26.49122960 O 14.72781376 24.74024911 27.67758247 N 15.75593642 26.19486796 25.15605724 C 17.04090288 25.67609316 25.40956610 C 14.78446507 26.46286877 26.10360446 C 15.06712604 26.03260235 27.52863247 C 15.43962537 26.85866837 28.55019655 C 15.54728009 26.29091214 29.88575738 C 15.23493574 24.91471487 30.04999234 C 14.79852419 24.08387567 28.93022533 O 14.49049030 22.91827945 28.94616754 C 15.98548775 26.99543786 31.02738278 H 16.23879284 28.04666145 30.94111207 C 16.09071946 26.36351834 32.25874468 H 16.43289768 26.93691195 33.12054605 C 15.76670625 25.00850368 32.40848025 H 15.85104421 24.52460427 33.38064249 C 15.34338239 24.29013305 31.30271078 H 15.08938199 23.23346797 31.37039939 C 15.89565799 30.51861816 28.78090913 H 15.18221555 30.85159341 28.01772442 C 15.74716940 28.25227392 28.14343853 H 15.77280410 31.09593287 29.70128475 H 18.82941977 25.92828185 24.22928064 H 16.91474863 30.62347408 28.38948781 NAME = C14H20O4(3):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H20O4/c15-13-9-3-1-7(5-9)11(13)17-14(16)10-4-2-8(6-10)12(14)18-13/h7-12,15-16H,1-6H2/t7-,8-,9+,10+,11+,12+,13-,14-/m0/s1 # SMILES : O[C@]12O[C@@H]3[C@H]4CC[C@@H]([C@@]3(O[C@@H]2[C@@H]2C[C@H]1CC2)O)C4 # Smarts: Unknown # Reference code: VOGDIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.44373164 22.72022578 20.68594829 O 15.50145441 24.32371182 17.35803982 C 14.11085283 23.99835341 19.38548029 C 13.31946862 25.25985346 19.81545732 C 11.84058699 25.07442985 19.42601697 C 11.88198470 25.12509766 17.86728406 C 13.36905639 25.40904850 17.55925233 C 13.79237342 26.28063171 18.76125118 C 14.16142719 24.12294984 17.82212827 H 13.49729863 25.51530534 20.86782782 H 11.41859761 24.13614104 19.80268342 H 11.24276361 25.89884768 19.83693838 H 11.24594641 25.92805417 17.47272888 H 11.54185941 24.18511844 17.41216428 H 13.56001155 25.81787536 16.56005162 H 13.24946876 27.23398774 18.81736688 H 14.87022661 26.47508685 18.79392482 H 13.72425538 23.23034493 17.35031807 O 16.15112745 22.08196133 17.24664304 C 18.86703407 22.79363194 17.83335388 C 18.77182076 22.58828551 19.37697112 C 16.35984276 23.20805577 19.38451076 H 16.23592645 22.18250509 16.28339620 H 18.64590279 21.87707903 17.27532132 H 19.86835746 23.13276208 17.53628440 H 18.43497519 21.57681496 19.64120144 H 19.74168264 22.74779540 19.86572578 H 16.12772603 22.17053159 19.66763490 C 16.41700274 23.35148529 17.82301492 C 17.84016652 23.91166563 17.57118950 C 17.75722743 23.66669305 19.81804820 C 18.03132233 24.80580986 18.81256522 O 15.40042958 24.10488521 19.95585336 H 17.92027513 24.39966606 16.59150126 H 17.79779808 23.92590732 20.88254992 H 17.30428233 25.62293589 18.87871102 H 19.04728336 25.21646105 18.88979546 NAME = C19H19N3O:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H19N3O/c20-18-16(15-10-21-17-9-5-4-8-14(15)17)12-22(19(18)23)11-13-6-2-1-3-7-13/h1-10,16,18,21H,11-12,20H2/t16-,18-/m0/s1 # SMILES : O=C1N(Cc2ccccc2)C[C@H]([C@@H]1N)c1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: QECYIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.64552402 36.49275242 36.24523138 C 32.16739919 36.57958595 38.86764322 C 30.09055953 36.44845674 40.33545102 C 29.28777376 35.53341334 39.43474905 C 28.41193155 36.07638749 38.48360231 C 27.69640840 35.24327693 37.62542622 C 27.84612189 33.85576210 37.70523267 C 28.71527606 33.30729881 38.64820478 C 29.43289416 34.14458463 39.50572043 H 32.90889589 35.69752036 36.22057907 H 32.71176141 35.86886774 39.50660919 H 31.76335182 36.01233592 38.01279865 H 28.29211933 37.15921115 38.42282877 H 27.01401897 35.67687188 36.89416873 H 27.28401776 33.20539303 37.03515640 H 28.83687858 32.22614486 38.71704510 H 30.11426153 33.71374266 40.24191206 H 30.59162296 35.85977832 41.11971712 H 29.44138063 37.18935600 40.82282031 O 30.04063558 39.27744959 39.73071485 N 32.70726291 40.23433405 38.69855802 C 33.84304686 37.49962069 37.16794896 C 33.05712444 37.75608963 38.41731680 C 32.08058663 38.95919862 38.37268167 C 30.93149430 38.54391731 39.31224631 H 32.92110243 40.26212390 39.69837012 H 32.03588413 40.98785214 38.54309922 H 33.76620010 37.96780409 39.23702284 H 31.65569932 39.04278165 37.35876332 N 34.58355176 36.58830216 35.23603339 H 34.65455944 35.95997036 34.44814823 C 35.41696156 37.65664965 35.48470794 C 36.51025668 38.13865477 34.75913154 C 37.17300615 39.25093920 35.26570478 C 36.75087216 39.86923959 36.46032922 C 35.66017110 39.39106055 37.17573331 C 34.97458707 38.26041315 36.69659358 H 36.83188276 37.66254037 33.83235062 H 38.03001049 39.65443488 34.72678886 H 37.28717928 40.74655939 36.82160960 H 35.31420739 39.90007744 38.07365251 NAME = C18H22N2O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H22N2O3/c1-19(17(21)12-2-10-16(11-3-12)20(22)23)18(13-4-5-13,14-6-7-14)15-8-9-15/h2-3,10-11,13-15H,4-9H2,1H3 # SMILES : CN(C(C1CC1)(C1CC1)C1CC1)C(=O)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: QECZAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 5.08165451 14.53376738 14.52948501 C 6.69040285 12.80552754 15.89598187 H 6.32840129 12.52114439 14.91075211 C 7.52572690 11.97879143 16.63959667 H 7.83456883 11.01462848 16.23558787 C 7.96264087 12.36844877 17.91402016 C 7.54493426 13.59670429 18.44360531 C 8.74125515 11.40936619 18.78382840 O 8.20931301 11.04870311 19.83513509 N 9.95405782 10.97810355 18.30668491 C 10.63709788 11.77320584 17.28141525 H 10.19358172 12.77136619 17.24014674 H 10.57633563 11.32586391 16.27908225 H 11.69461523 11.88680772 17.53910043 C 10.64355616 9.73121557 18.82986925 C 11.53018435 10.03253758 20.04543395 C 9.57872279 8.70580137 19.25234470 H 9.12673001 8.95746211 20.20693132 C 9.66788509 7.22357702 18.97930538 H 9.34164279 6.55644402 19.77554476 H 10.48782174 6.83689820 18.38067838 C 8.63075177 8.06287057 18.27459766 H 7.58526982 7.98128720 18.56557202 H 8.78253383 8.24417389 17.21046104 C 11.48134857 9.18076458 17.66322740 H 10.88016035 9.00830313 16.76834368 C 11.06284718 10.79843052 21.25600943 H 11.35478441 10.41528376 22.23230246 H 10.07226092 11.24512129 21.22127763 N 5.44486640 14.92902157 15.63994830 O 5.13810607 16.01538835 16.13600718 H 7.85783262 13.87890007 19.44808885 C 6.73164988 14.44466132 17.70049416 H 6.40768798 15.40994351 18.08225302 H 12.16872283 9.18253324 20.28932679 C 12.12987688 11.38215614 20.36499354 H 13.15890412 11.41591755 20.72022059 H 11.84202154 12.23567490 19.75432263 C 12.60309861 8.18454534 17.83756953 H 12.66652631 7.37503237 17.11193398 H 12.89985491 7.89654868 18.84402413 C 12.91192202 9.58310433 17.38497383 H 13.20299816 9.75090004 16.34917247 H 13.40010306 10.23938252 18.10290099 NAME = C19H24N2O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H24N2O3/c1-11-7-12(2)16(13(3)8-11)17-14(18(23)24-6)10-20-15(22)9-19(4,5)21(17)20/h7-8,10,17H,9H2,1-6H3/t17-/m1/s1 # SMILES : COC(=O)C1=CN2N([C@H]1c1c(C)cc(cc1C)C)C(CC2=O)(C)C # Smarts: Unknown # Reference code: QEDTAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.52570867 25.55487468 25.25847023 C 24.09901200 23.71800342 24.83867243 H 24.03574616 22.90124117 24.11409441 H 24.18803763 23.32060620 25.85798948 H 23.20519154 24.35204469 24.78279854 H 25.92281940 29.25721750 21.92952286 O 24.80364015 25.90132106 26.18241928 C 26.20107911 28.74215505 25.34155639 C 25.84678080 29.26692637 24.07733270 C 24.98429273 30.36626294 24.01903483 C 24.45051320 30.96311743 25.16310911 C 24.80164873 30.41951151 26.39866739 C 25.65999090 29.32023215 26.50992311 C 26.34674279 28.69814650 22.77233052 C 23.50175637 32.12798471 25.06247505 C 25.94897660 28.78448816 27.89222327 H 24.72081531 30.76639457 23.03717927 H 24.39298323 30.85883832 27.31123581 H 26.06277217 27.64395131 22.65062787 H 22.47300677 31.78292918 24.87683253 H 23.77239546 32.79832361 24.23601042 H 23.48703720 32.71616695 25.98880471 H 25.63168852 27.73697452 27.98960133 H 25.40660840 29.37065575 28.64378920 H 27.01726857 28.83710580 28.15370579 H 27.83520729 24.82107584 23.55676648 O 30.70278865 25.65030268 23.20039462 N 28.45924595 27.83598962 24.79059173 N 28.79963143 26.63689958 24.09065021 C 29.70438087 28.21494998 25.52210497 C 30.74514179 27.80943987 24.44893338 C 30.15617641 26.55234084 23.81178385 C 27.75861365 25.75534527 24.10274647 C 26.75010129 26.23793737 24.87431888 C 27.16602443 27.57315885 25.48833366 C 29.93179506 27.39717603 26.80749378 C 29.67210172 29.71236265 25.81322365 H 27.32703989 27.41384266 26.56682399 H 31.74435878 27.60939565 24.84903165 H 30.83048297 28.58858585 23.67477689 H 29.17908705 27.62596340 27.57277852 H 30.91484958 27.63744961 27.23301149 H 29.90654199 26.31574405 26.61339176 H 30.62241804 30.03944877 26.25542960 H 28.86813866 29.95833562 26.52011225 H 29.49321743 30.27929753 24.89168712 H 27.44093576 28.74255242 22.70474040 NAME = C17H15NO4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H15NO4/c1-20-15(19)11-14-16(12-7-3-2-4-8-12)22-17(21-14)13-9-5-6-10-18-13/h2-11,16-17H,1H3/b14-11+/t16-,17+/m1/s1 # SMILES : COC(=O)/C=C\1/O[C@@H](O[C@@H]1c1ccccc1)c1ccccn1 # Smarts: Unknown # Reference code: VOKYAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.31302866 33.83380388 36.46340999 O 28.75508205 33.04568492 38.04031827 C 30.01930122 33.29301525 32.33810359 H 29.71695677 32.29709413 31.96594031 C 29.46909332 33.42088219 34.53979999 C 29.50702796 33.08135208 35.84648085 C 28.40909259 33.37705564 36.75714954 C 27.72657766 33.27558999 39.01792337 H 26.83301928 32.67924618 38.79215984 H 28.15942384 32.96884220 39.97445457 H 27.44475889 34.33598467 39.04554378 C 28.41215674 34.18469290 33.76556403 H 27.45281011 33.64388078 33.78905871 C 26.91712846 36.16724029 34.19298513 H 26.06618998 35.53363710 33.94191411 C 26.72048175 37.50704143 34.52725911 H 25.71356162 37.92413020 34.52516625 C 27.80972853 38.30811977 34.87221747 H 27.65705977 39.35413878 35.13788856 C 29.09614625 37.76323789 34.88468807 H 29.94934396 38.38191702 35.16330764 C 29.29036727 36.42483567 34.54868950 C 28.20117448 35.61913542 34.19693075 N 31.87716860 32.90483778 30.85683747 C 31.39038979 35.20646212 31.40039721 C 32.46573468 35.63410526 30.62578786 H 32.68916820 36.69644636 30.52809503 C 33.24649419 34.67938281 29.97476581 H 34.09574030 34.96941548 29.35696745 C 32.91110189 33.33239191 30.12076781 H 33.49387900 32.55687748 29.61835427 O 30.48564674 33.10269180 33.70871140 C 31.14531949 33.83380082 31.48679665 H 30.73888737 35.90831833 31.91798022 H 30.37394209 32.54995128 36.23245426 H 30.29496593 35.99992066 34.57176039 NAME = C24H19FN2Si:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C24H19FN2Si/c25-28(21-14-6-2-7-15-21,22-16-8-3-9-17-22)24-19-11-10-18-23(24)27-26-20-12-4-1-5-13-20/h1-19H/b27-26+ # SMILES : F[Si](c1ccccc1[N][N]c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: QELCOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.71378330 15.91050485 20.57831284 C 20.32016625 15.97258692 20.57428849 H 19.81946234 16.93259885 20.44429358 C 19.56834078 14.80726529 20.73643011 H 18.47909136 14.85359591 20.73696191 C 20.21840072 13.58281230 20.89809352 H 19.63801946 12.66858321 21.02592979 C 21.61238586 13.52604444 20.90637559 H 22.09824419 12.56104491 21.05338259 C 21.01854703 12.70778314 25.59505541 H 20.31936029 12.11916585 26.18884410 C 21.96716108 12.06766704 24.79413119 C 26.39502979 10.64545756 21.92328433 H 26.88112812 9.70572392 22.18648035 C 25.48567588 10.69203143 20.86560838 H 25.26205813 9.78908386 20.29661556 Si 24.26760629 14.67235790 20.76271718 F 24.62952239 14.75123111 19.15401022 C 25.03992527 16.27810695 21.38111510 C 25.86112214 17.04294843 20.54599674 H 26.06629994 16.69025027 19.53520570 C 26.41084304 18.25669504 20.97703871 H 27.04836301 18.82991481 20.30352879 C 26.13428685 18.74212113 22.25688063 H 26.55596161 19.69086131 22.58791363 C 25.30989870 18.00977970 23.10643179 H 25.06418749 18.35833495 24.10921285 C 24.78281649 16.78544301 22.67515577 N 23.96694409 16.10388101 23.60017767 N 23.68995676 14.92671159 23.23491387 C 22.79454985 14.21722067 24.06590154 C 22.84714287 12.81679398 24.01823271 H 23.58884120 12.33599695 23.38365292 C 22.38598075 14.68768422 20.74998209 H 22.28586537 16.83186454 20.45288866 C 25.12705775 13.07373196 21.25410216 C 26.05380054 13.00820595 22.30741180 H 26.27844989 13.90523948 22.88643243 C 26.68709432 11.81015951 22.63734767 H 27.40595780 11.78274416 23.45676192 C 24.86809385 11.89833288 20.52796141 H 24.17971647 11.92280093 19.68136676 C 21.84182543 14.86368439 24.86893050 H 21.80150613 15.95129404 24.86570250 C 20.95617430 14.10546165 25.62566099 H 20.20369773 14.60319291 26.23736708 NAME = C19H19BrO3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H19BrO3/c20-12-4-1-10(2-5-12)18(22)23-16-9-11-3-6-13-17(11)14-7-8-15(21)19(13,14)16/h1-2,4-5,11,13-14,16-17H,3,6-9H2/t11-,13-,14-,16-,17+,19-/m1/s1 # SMILES : Brc1ccc(cc1)C(=O)O[C@@H]1C[C@H]2CC[C@H]3[C@]41C(=O)CC[C@@H]4[C@@H]23 # Smarts: Unknown # Reference code: QELFAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.28424234 27.30919840 33.44335961 H 24.11131687 26.61769054 32.60649078 H 24.66489906 26.70587586 34.27723914 C 22.95084967 27.99510688 33.82113334 H 22.15745876 27.23509447 33.84146423 C 24.64600816 30.70506551 30.17964900 H 25.12933303 30.11951620 29.37855591 H 24.70902206 31.75826052 29.87996259 C 23.22390508 30.18096496 30.46082319 H 22.59451035 30.98641680 30.86555525 H 22.72486519 29.82091180 29.55342986 C 23.40584708 29.04684576 31.49797459 C 24.66156953 29.47893293 32.30315764 C 23.66304079 30.19072351 33.32534704 H 23.48095929 31.22691111 33.01921121 C 23.06484217 28.73453051 35.17042277 H 23.54650228 28.12151285 35.94352823 H 22.06021579 28.98964937 35.53886782 C 23.84972629 30.02960852 34.83915126 H 23.44324676 30.89898790 35.37151750 H 24.90792610 29.96167766 35.12511449 C 22.62538175 29.14941451 32.82479653 H 21.55524051 29.40439729 32.81194488 Br 30.93626842 24.81683782 27.97038632 C 30.10188874 25.22923284 30.67345332 H 30.97047810 24.62615518 30.93023463 C 27.30372215 27.02939434 32.44452279 O 26.21867558 27.69843553 31.97569114 C 29.80602915 25.50664251 29.33797268 C 28.15148343 26.51245112 31.33425512 C 29.26993989 25.73705595 31.66637858 H 29.47636560 25.54105959 32.71774212 C 27.87498658 26.78029830 29.98656340 H 27.01200518 27.38881715 29.72460070 C 28.70024317 26.27991910 28.98281446 H 28.49031750 26.48898648 27.93573924 O 27.54735751 26.87205524 33.62696809 O 26.55005478 30.91332035 31.71769387 C 25.46660979 30.43546598 31.44769399 C 25.35831162 28.31568544 32.97636999 H 26.00491494 28.64520820 33.79869851 NAME = C18H22O6:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H22O6/c1-2-18-22-12-15(6-3-9-19-15)13(23-18)17(8-5-11-21-17)14(24-18)16(12)7-4-10-20-16/h1,12-14H,3-11H2/t12-,13+,14-,15-,16+,17-,18+ # SMILES : C#C[C@]12O[C@H]3[C@]4([C@@H](O2)[C@]2([C@@H](O1)[C@]13CCCO1)CCCO2)CCCO4 # Smarts: Unknown # Reference code: QELFES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 4.02511703 17.22063029 22.42483429 C 4.95285287 20.01576552 17.87135713 C 4.95255890 20.01587814 16.40777350 C 4.95142623 20.01571188 15.20182222 H 4.95056350 20.01540638 14.13232545 O 3.70665123 20.53979037 18.30673740 O 5.12211869 18.67445197 18.30655285 O 6.02981262 20.83286401 18.30674808 O 3.57999079 19.10930233 21.66470482 O 6.42372183 19.27962514 21.66488653 O 4.85437128 21.65763239 21.66490622 C 3.64057380 20.57238283 19.75742928 C 5.12678698 18.60073565 19.75725251 C 6.09117913 20.87368793 19.75749488 C 3.74375797 19.12226166 20.25100011 C 6.33094256 19.41507613 20.25118322 C 4.78374373 21.50934347 20.25121398 C 2.60529473 18.21977538 19.73843725 C 7.68182674 18.88014751 19.73895564 C 4.57125623 22.94652352 19.73884077 C 2.50084119 17.13902250 20.83039676 C 8.66989670 19.32920712 20.83140792 C 3.68585272 23.57615142 20.83001912 C 3.15656372 17.79723344 22.06515576 C 7.77151402 19.56943675 22.06552085 C 3.93019439 22.68076548 22.06548778 H 2.64897338 20.97824043 20.00025836 H 5.27104149 17.53899930 19.99987541 H 6.93853570 21.52945887 20.00022026 H 1.68373345 18.81595273 19.68277614 H 7.62589064 17.78401463 19.68285988 H 5.54815142 23.44709787 19.68474358 H 2.80021098 17.81222117 18.74159245 H 7.93778531 19.25295240 18.74231596 H 4.12204683 22.98173756 18.74146742 H 1.45987172 16.85200175 21.01961187 H 9.43782351 18.57025284 21.02132916 H 3.95493131 24.62207279 21.01835863 H 2.62761764 23.56189910 20.53860860 H 2.46427428 17.93202967 22.90669215 H 8.00053937 18.90353674 22.90796508 H 4.39427518 23.21414998 22.90562175 H 2.99725800 22.21707970 22.42723236 H 9.19076136 20.25056409 20.54031944 H 7.83647527 20.61035829 22.42397441 NAME = C14H13NO3S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H13NO3S/c1-11(16)13-9-5-6-10-14(13)15-19(17,18)12-7-3-2-4-8-12/h2-10,15H,1H3 # SMILES : CC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: DUDHIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.73811321 16.11628617 16.24460808 O 24.89079869 14.21022236 14.59598243 O 26.39060392 11.33540180 16.99636223 N 25.49791084 13.78243542 16.94637423 H 25.65339018 12.81983972 16.58229020 C 27.11577075 15.36071837 15.43026534 C 27.62987878 16.56167992 15.92093393 C 28.97928228 16.85468128 15.71608711 C 29.79622768 15.95365262 15.03247851 H 30.84893781 16.18685466 14.87401575 C 29.26821386 14.75435530 14.54457912 H 29.90580094 14.05516165 14.00430390 C 27.92366501 14.44996211 14.74238269 H 27.49711358 13.52216919 14.36297415 C 26.08450023 13.95459014 18.19804063 H 25.48574971 16.00961512 18.43002238 C 26.89125333 11.54663235 18.11192378 H 27.68111657 9.57180941 18.08926116 C 26.75127078 12.84549808 18.80571897 C 27.30588078 13.02262775 20.08954694 H 27.80686958 12.18357860 20.56844887 C 27.23613540 14.23423319 20.75864000 H 27.67409962 14.34156008 21.74968420 C 26.58937562 15.31270100 20.14426413 H 26.51743143 16.27069973 20.65950142 C 26.01587574 15.17827206 18.88790733 C 27.67878253 10.43015158 18.76693034 H 27.22723685 10.13079656 19.72316396 H 28.71428231 10.73370234 18.97324441 H 26.97277638 17.25620793 16.44021837 H 29.39025724 17.79190240 16.09028541 NAME = C20H25NO3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H25NO3/c1-18-7-5-13(22)9-12(18)3-4-14-15-6-8-20(24,11-21)19(15,2)10-16(23)17(14)18/h5,7,9,14-17,23-24H,3-4,6,8,10H2,1-2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1 # SMILES : N#C[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C # Smarts: Unknown # Reference code: QEQPEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.60417775 23.32808810 23.46767778 H 5.15344308 24.11468111 19.80754998 H 12.34558726 24.09557295 22.67397475 C 13.64789228 23.92356663 21.03001682 H 8.01681602 23.77347907 21.42184991 O 6.01351858 24.27076153 20.22939435 N 4.05314741 25.44414871 22.70514625 C 12.64399924 24.50139749 21.70997937 C 14.11365473 24.44364688 19.73890385 C 13.42551586 25.65114017 19.26747587 H 13.77281577 26.05341677 18.31326873 C 12.41833391 26.25098834 19.93549310 C 11.71268136 27.43256374 19.34373873 H 12.19540656 27.72275520 18.40145810 H 11.77526052 28.30348912 20.01774517 C 10.23990767 27.07734789 19.11846485 H 10.17029776 26.28391896 18.35571600 H 9.70157935 27.95008930 18.72181796 C 9.57670786 26.60309684 20.41307822 H 9.59995682 27.45190420 21.11895980 C 10.33585292 25.39925617 21.05567089 H 10.30101879 24.56289668 20.33568579 C 11.88608704 25.72371900 21.25847975 C 9.59508685 24.92264495 22.32903888 H 9.69500529 25.70668768 23.10205607 C 8.10037620 24.64063009 22.09039114 H 7.64091756 24.35877884 23.05335135 C 7.37975513 25.83645845 21.47522422 C 8.11790260 26.21490611 20.17305752 H 8.13204051 25.29822962 19.55900238 C 7.16697627 27.20251941 19.47780959 H 7.30305626 27.21297643 18.39027192 H 7.33189164 28.23087085 19.83034030 C 5.74802723 26.71247875 19.87320954 H 5.17827682 26.33413823 19.01458260 H 5.14632575 27.51098476 20.32408454 C 5.95866692 25.54373264 20.88881367 C 7.27347434 26.99553764 22.48570574 H 8.26231827 27.33562520 22.81177367 H 6.72627706 26.67002033 23.37973800 H 6.74928380 27.86960297 22.07982223 C 12.10140917 26.79317815 22.36680153 H 11.50274325 27.69717851 22.19955860 H 13.15838000 27.08516210 22.39621675 H 11.83931991 26.38682495 23.35164977 C 4.90187562 25.49894651 21.91188401 O 15.02611207 23.91418239 19.09562211 H 14.16929785 23.04974554 21.42265287 NAME = C14H28N2OS:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H28N2OS/c1-6-8-10-16(11-9-7-2)13(18)15-12(17)14(3,4)5/h6-11H2,1-5H3,(H,15,17,18) # SMILES : CCCCN(C(=S)NC(=O)C(C)(C)C)CCCC # Smarts: Unknown # Reference code: QERHUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.04760485 20.19753607 24.67113835 H 19.06258646 21.00277137 22.22301527 C 20.12101908 20.00885857 24.56167074 H 20.06156818 27.07763041 23.88789732 H 19.35703620 26.94040497 25.51903236 S 21.65014927 25.61911669 22.47525690 N 21.34094988 23.41973206 23.90640026 H 22.09367381 23.15133284 23.27893946 C 20.36308260 22.44731360 24.08767269 C 21.15574654 24.82817008 23.86456397 C 20.76029040 21.03010383 23.60552220 C 22.27968693 20.79424069 23.54741394 H 22.77926562 21.38709723 22.76613897 H 22.47464847 19.74140853 23.30151382 H 20.26378724 18.99195147 24.17173361 C 20.15228053 20.87954189 22.19176710 H 20.56076601 21.62540715 21.49540519 H 20.37739434 19.88104975 21.79156432 N 20.64288244 25.40894197 24.96717764 H 22.76579464 21.00545545 24.50975796 H 20.57819037 20.05751661 25.55929123 C 20.58300622 24.73302771 26.27511737 H 20.01189426 23.80559675 26.15923007 H 19.98919598 25.38374955 26.93026352 C 21.95877670 24.47903453 26.90850845 H 22.41707639 25.43904531 27.18691968 H 22.62317996 24.02170089 26.16024396 C 21.87697490 23.56071798 28.13589761 H 22.83959401 23.60334748 28.66740284 H 21.12824648 23.95452244 28.84347924 C 21.55202058 22.10199229 27.79996551 H 20.57120811 21.99481053 27.31754702 H 21.54076731 21.47886623 28.70407468 H 22.30390185 21.68050677 27.11652555 C 20.28232534 26.82834368 24.93314831 C 21.37048161 27.76664127 25.46487416 H 21.56025794 27.56190666 26.53101262 H 22.30655500 27.55673464 24.92533333 C 20.98789184 29.23782968 25.28712424 H 20.02440971 29.43072342 25.78788468 H 20.81905957 29.43558889 24.21650635 C 22.04641048 30.20032722 25.82639255 H 22.21292982 30.05016835 26.90300244 H 21.74945880 31.24738742 25.67975014 H 23.01089716 30.05431864 25.31952784 NAME = C26H16FN3O:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C26H16FN3O/c1-15-21-22(16-11-13-17(27)14-12-16)23-24(19-9-5-6-10-20(19)25(23)31)28-26(21)30(29-15)18-7-3-2-4-8-18/h2-14H,1H3 # SMILES : Fc1ccc(cc1)c1c2c(nc3c1c(C)nn3c1ccccc1)c1c(C2=O)cccc1 # Smarts: Unknown # Reference code: QERMAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.02876994 32.21702883 15.92109352 H 24.86606136 31.87826884 18.06696877 H 24.34097037 33.06231764 15.91279806 C 30.55380639 24.97674061 18.37992225 H 31.41261354 24.37800896 18.05712315 H 29.78833676 24.29890370 18.78113516 H 27.33972142 24.64962982 21.61843902 C 30.97223782 26.16560307 11.06201318 H 29.19104557 27.32699979 10.69034111 H 31.25380243 26.10433528 10.01129317 N 29.90090582 26.37909991 15.13373640 C 30.24830390 26.32495136 13.75853269 C 29.44593186 26.93448838 12.78449382 C 29.81868806 26.85132759 11.44382475 C 31.76107908 25.55690986 12.04026393 C 31.40860030 25.63329495 13.38483754 N 30.50470687 25.50926044 16.00602556 C 30.04172931 25.76582080 17.22231833 C 29.09789026 26.84254677 17.17769868 C 28.33614624 27.57439498 18.11918073 C 28.30465159 27.20969030 19.55506754 C 27.78521701 25.96979532 19.95208113 C 27.75293353 25.60375765 21.29619865 C 28.26193149 26.49179280 22.23577878 C 28.78466636 27.72953708 21.87879528 C 28.79296051 28.08641261 20.53322657 C 27.62037278 28.64483780 17.58210076 C 26.68063098 29.62310018 18.21668593 O 26.35651338 29.71550074 19.39153781 C 26.19755386 30.49102347 17.09285379 C 25.61715810 31.79564300 14.72195047 C 26.50505176 30.71298324 14.69064934 C 26.78803809 30.06688436 15.88896616 C 27.66072913 28.91702708 16.18038729 N 28.34691688 28.23796951 15.27240398 C 29.05100765 27.22334475 15.80400863 H 28.55118978 27.47355222 13.08096184 H 32.01297795 25.16053740 14.15434344 H 30.86076650 25.63293882 19.20460712 H 27.38518252 25.29001312 19.20002377 H 29.16596813 28.39905404 22.64762898 H 29.18409071 29.05843489 20.23700440 H 25.37890584 32.32124995 13.79713728 H 26.96416079 30.38547257 13.75847962 F 28.24433757 26.14106365 23.54540997 H 32.66484027 25.01746109 11.75733812 NAME = C20H24O5:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H24O5/c1-3-7-19-17(5-1)18-6-2-4-8-20(18)25-16-14-23-12-10-21-9-11-22-13-15-24-19/h1-8H,9-16H2 # SMILES : C1COCCOc2ccccc2c2c(OCCOCCO1)cccc2 # Smarts: Unknown # Reference code: QESVAM01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.76179034 27.50850137 20.94606119 H 14.75648072 27.13091075 21.12100777 C 16.84609632 26.62937020 20.98892947 H 16.66674473 25.57160012 21.18247643 C 18.14269053 27.09844274 20.79449613 H 18.99010025 26.41486084 20.82805648 O 14.97981381 29.80243406 20.69518969 O 16.28398699 30.63521799 18.21047686 O 13.67110153 29.93310341 17.10323368 O 10.80931195 30.25521080 17.29408806 O 11.42873537 30.09721873 20.24344483 C 13.63291204 29.34601636 20.62274390 H 13.31265011 28.89565696 21.57816395 H 13.52828226 28.59432495 19.82384931 C 15.97404673 28.87058029 20.70228916 C 18.34628440 28.45682281 20.54232381 H 19.35381334 28.83450265 20.36477174 C 17.28086608 29.35999213 20.47956809 C 17.52823421 30.79704098 20.20633601 C 18.31893419 31.55399045 21.07554358 H 18.71725639 31.06520915 21.96523217 C 18.58347886 32.90536803 20.84245381 H 19.19593955 33.47228548 21.54239315 C 18.04682953 33.51712949 19.71368552 H 18.23708947 34.57203636 19.51533429 C 17.26193768 32.78612710 18.81838363 H 16.86459721 33.27973418 17.93439895 C 17.00432966 31.43025386 19.05494633 C 15.67667896 31.24017258 17.07333990 H 15.03119264 32.08024116 17.38162499 H 16.44942228 31.62486240 16.38380226 C 14.84297391 30.20503430 16.35380631 H 15.43555046 29.28317859 16.19786533 H 14.57552588 30.60961745 15.35793546 C 12.72716686 29.14977578 16.38708964 H 12.48174621 29.63610187 15.42306980 H 13.13763733 28.14474203 16.16595995 C 11.47324716 28.99561461 17.21631957 H 11.73447823 28.62488213 18.21920761 H 10.81787740 28.24488613 16.73201755 C 9.88827563 30.38115142 18.37424427 H 9.43601782 29.40520544 18.62487930 C 10.51345650 30.99741506 19.61856840 H 9.71243869 31.24410174 20.33893871 H 11.02018806 31.93553042 19.34060809 C 12.77702998 30.55716837 20.29407568 H 13.09209120 30.96403860 19.32061760 H 12.90458556 31.33617539 21.06824154 NAME = C21H21BrO3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H21BrO3/c1-13(2)20-18(14-4-8-16(22)9-5-14)12-19(25-21(20)23)15-6-10-17(24-3)11-7-15/h4-13,18,20H,1-3H3/t18-,20-/m1/s1 # SMILES : COc1ccc(cc1)C1=C[C@@H]([C@H](C(=O)O1)C(C)C)c1ccc(cc1)Br # Smarts: Unknown # Reference code: QEXGOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.69046291 35.89453760 33.40841391 O 23.17494186 34.79837949 38.38672646 C 23.84802674 35.05328242 37.41953958 C 23.33772024 35.61372946 36.10880930 C 23.14882872 34.48595946 35.04489391 C 22.28293844 34.99306910 33.88506065 C 22.53920312 33.21123942 35.64074213 H 22.34978884 36.03462544 36.34176795 H 24.14768045 34.23504481 34.65142738 H 21.26554128 35.22687758 34.23241833 H 22.38159612 32.46413455 34.85122528 H 23.18598873 32.75698868 36.40212490 H 21.56641600 33.41430752 36.11120776 Br 23.09912104 42.03854304 38.67150883 C 24.28717612 36.74195451 35.61838311 C 24.04244861 38.05044042 36.36133710 C 24.47309776 39.56881823 38.21367085 C 23.47936045 40.42015487 37.73647285 C 22.76147465 40.11180038 36.58191573 C 23.04990507 38.92757637 35.90585725 H 24.04023420 36.93589608 34.56314194 H 21.99170824 40.78798002 36.21472226 H 22.48758333 38.68230394 35.00256668 O 25.20059976 34.76438485 37.47663569 O 31.27527149 33.09061091 36.96960388 C 26.08884664 35.28785812 36.53343211 C 27.42468610 34.69524544 36.66197414 C 27.78693307 33.98342848 37.81434184 C 29.06005966 33.43246844 37.96026039 C 30.00497647 33.58482725 36.93866405 C 29.65282159 34.28554639 35.77268877 C 28.38545002 34.82484856 35.63910516 C 31.67845982 32.36037141 38.12556627 H 27.06076040 33.86285458 38.61551460 H 29.30037851 32.89108959 38.87255900 H 30.39097076 34.38035901 34.97738358 H 32.71429665 32.06033972 37.94028462 H 31.63663265 32.98450820 39.03203955 H 31.05903741 31.46143164 38.27127087 C 25.70461745 36.25888178 35.68497816 C 24.74974649 38.39061041 37.51933821 H 26.44570108 36.71727575 35.03454829 H 25.53693271 37.73109698 37.88543557 H 25.02792040 39.82159451 39.11519749 H 28.12873982 35.33967370 34.71382286 NAME = C6H8N2OS:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H8N2OS/c1-2-3-8-5(9)4-7-6(8)10/h2H,1,3-4H2,(H,7,10) # SMILES : C=CCN1C(=S)NCC1=O # Smarts: Unknown # Reference code: DUQPAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.18062439 24.78869146 21.77725222 N 8.66585291 25.55693867 23.79757509 S 10.57842349 23.71466225 23.17175386 C 7.47635956 24.48076256 25.48641959 H 6.47060721 24.05240194 25.35758753 H 7.62585897 24.69842356 26.55559718 N 8.52318606 23.65974451 24.92053523 H 8.82013619 22.75792813 25.26827769 C 7.60476008 25.76872706 24.67414175 C 9.11169225 26.55109495 22.83897811 H 8.94942598 27.53714080 23.29943164 H 10.19505737 26.40488216 22.70603632 C 8.41993509 26.49132031 21.50494572 H 8.73095420 27.27876980 20.81307834 C 7.51327850 25.59453577 21.12233602 H 7.07138431 25.63158963 20.12814777 O 6.93649308 26.77807395 24.76772424 NAME = C12H21NO2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H21NO2/c1-7-10(14)13-9(11(2,3)4)8-15-12(13,5)6/h7,9H,1,8H2,2-6H3/t9-/m1/s1 # SMILES : C=CC(=O)N1[C@H](COC1(C)C)C(C)(C)C # Smarts: Unknown # Reference code: VUMMOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.92819921 30.48284180 27.96411771 H 21.58648795 24.48047783 28.12495138 O 21.61710595 30.83532766 30.60602947 N 21.94062191 28.65199044 29.98398442 C 20.55916162 28.74872053 30.48708737 C 20.33968650 30.26225071 30.35067280 C 21.66061220 26.42856163 28.95538737 C 20.28792283 28.18250077 31.92847582 C 21.00482216 28.98205814 33.02933631 C 20.73056908 26.71439516 32.04088133 C 18.76469799 28.24618761 32.15603738 H 19.87979458 28.22057538 29.80278822 H 19.97831763 30.51224771 29.33662083 H 19.63796912 30.68247507 31.07931807 H 20.58342208 26.48606228 29.10349347 H 20.70827769 28.59681217 34.01505272 H 22.09370916 28.87900169 32.95064924 H 20.76910626 30.05277159 33.00128326 H 20.53858992 26.34980700 33.05976824 H 20.18209437 26.05995891 31.35051036 H 21.80368087 26.59341078 31.84512935 H 18.50664623 27.79589962 33.12405621 H 18.38431765 29.27688692 32.16531203 H 18.21937285 27.69300553 31.37706648 C 22.85778524 30.48475567 28.54761352 H 23.58916707 29.84548432 28.04334256 H 23.27940775 25.26746602 28.27477640 C 22.60308974 30.00199887 29.98230873 C 23.86382603 30.06707156 30.83423108 C 22.52231203 27.59877564 29.30999518 O 23.70946867 27.63142120 28.96959908 H 23.66445265 29.70141392 31.84671982 H 24.65411134 29.46030603 30.38168778 H 24.19644323 31.11078855 30.90062881 H 23.24300157 31.51092192 28.58639366 NAME = C23H21N3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H21N3/c1-4-10-17(11-5-1)20-16-26-22(19-14-8-3-9-15-19)21(25-23(26)24-20)18-12-6-2-7-13-18/h1-15,20-22H,16H2,(H,24,25)/t20-,21-,22-/m1/s1 # SMILES : c1ccc(cc1)[C@@H]1N[C]2N(C1)[C@@H]([C@H]([N]2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: QIBBIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.66471391 53.98944187 40.38030520 C 31.26806943 53.96598995 40.38975032 C 30.56368206 55.00669783 40.99633232 H 34.44372754 55.06764333 40.96778975 H 33.22035251 53.18251486 39.90229471 H 30.73114848 53.14196669 39.92018229 H 29.47373289 54.99993750 41.00168541 H 34.20949753 55.79385535 43.75043437 N 34.64416037 57.60293926 41.65163948 C 33.87384186 56.84900103 43.72056264 C 33.37926693 57.21575373 42.29122522 C 32.65380254 56.09053424 41.59141244 C 31.25482898 56.06452220 41.58870236 H 30.70195572 56.88349083 42.05304947 H 32.69519375 58.08098045 42.37191580 H 33.09104316 56.99274400 44.47511794 H 34.64592659 58.05345234 40.74428209 H 40.96640091 55.94913321 43.06365135 N 36.75080261 58.43276547 42.55437465 N 34.97817247 57.78170044 43.87364551 C 37.16892685 58.53870399 43.96497208 C 36.11672946 57.65909178 44.77794807 C 35.54008125 58.00250245 42.61480840 C 38.58876138 58.10218531 44.22515553 C 39.20392740 57.13814084 43.41828930 C 40.49465074 56.69384830 43.70560102 C 41.18621329 57.20471163 44.80628253 C 40.58184727 58.17124201 45.61240480 C 39.29363061 58.61989868 45.31923741 C 35.86500707 58.11624280 46.18722875 C 34.97295902 59.16001262 46.46618067 H 38.66236213 56.75986414 42.55159212 H 42.19553605 56.85825438 45.02919380 H 41.11799499 58.58340142 46.46766523 H 38.82596736 59.37973015 45.94736148 H 34.41562971 59.61202497 45.64528231 H 37.05693791 59.58525002 44.30339565 H 36.48439979 56.61283224 44.79227758 C 36.57388406 57.53190418 47.24427542 C 36.40504336 57.98752606 48.55191261 C 35.51508689 59.02864463 48.82136165 C 34.79740525 59.61097364 47.77391035 H 37.27120800 56.71948818 47.03486049 H 36.96686623 57.52448236 49.36327265 H 35.37708992 59.38159053 49.84330702 H 34.09640331 60.42089801 47.97757660 NAME = C21H19NO3S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H19NO3S/c1-21(18-9-6-14-26-18)19(25-17-7-4-3-5-8-17)20(23)22(21)15-10-12-16(24-2)13-11-15/h3-14,19H,1-2H3/t19-,21-/m0/s1 # SMILES : COc1ccc(cc1)N1C(=O)[C@@H]([C@]1(C)c1cccs1)Oc1ccccc1 # Smarts: Unknown # Reference code: QIBXUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.09209085 19.46686399 20.79552418 C 17.63907316 19.75045839 21.03731411 C 15.31353974 19.53349790 21.12251926 C 16.56113553 18.90435855 20.87808344 C 19.44542206 17.98299221 20.89621301 C 18.00533543 19.03824773 17.51553084 C 17.10794069 18.56511591 16.55446275 C 16.24870726 19.43646963 15.88832447 C 20.32935513 20.36392992 22.94842249 C 19.50380595 19.70949113 23.87878504 H 20.29316425 19.46613142 18.87855402 H 14.35209660 19.03056592 21.04746603 H 16.65777477 17.86302314 20.58018181 H 18.65774717 18.33625951 18.02956371 H 17.08349714 17.49789067 16.33316586 H 15.54922982 19.05801679 15.14421826 H 18.60163800 19.19833665 23.54776703 H 18.88402705 17.39893178 20.15679815 H 19.21885684 17.57778926 21.88941612 H 20.51665974 17.83988439 20.70535992 N 20.02213706 20.34045880 21.57671628 C 20.58131710 20.97543070 20.47944311 S 17.10000061 21.33351637 21.49116738 C 15.45377505 20.85524736 21.46998003 O 21.44839783 21.81638110 20.36720747 O 18.88449148 20.99066537 18.72226836 C 18.04273587 20.40590022 17.80435676 C 16.29341273 20.80182056 16.18811950 C 17.18344779 21.28851242 17.13935380 H 14.68068941 21.57343477 21.72259539 H 15.62654878 21.49582976 15.67648572 H 17.23076189 22.34780090 17.38759639 C 20.95341505 20.41184979 25.68715255 C 19.81738103 19.72957684 25.22978684 H 19.18116466 19.22480729 25.95546395 O 21.16917204 20.37098163 27.03683882 C 21.46066997 21.05268067 23.40541961 C 21.77019923 21.07818076 24.76497738 H 22.09205503 21.57644074 22.69123807 H 22.65401509 21.62355481 25.08836649 C 22.30936656 21.05498319 27.54580254 H 22.29254384 20.89660238 28.62857072 H 23.24537577 20.64541140 27.13318912 H 22.26100028 22.13555376 27.33593693 NAME = C18H20O9:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H20O9/c1-6-7-8-14-16(24-11(3)20)18(26-13(5)22)17(25-12(4)21)15(27-14)9-23-10(2)19/h1,14-18H,9H2,2-5H3/t14-,15+,16-,17+,18+/m0/s1 # SMILES : C#CC#C[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: QIKLOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.47298241 54.88054651 47.84453826 H 51.62988013 56.23353331 47.89817395 H 52.24456540 54.58170791 47.70888218 C 54.52786114 56.13296207 53.27244163 H 53.70624510 55.96732266 53.98449541 C 54.00078517 56.20454385 51.82975406 H 54.86219970 56.18855057 51.13315418 C 53.07950576 55.04149428 51.51365301 H 52.12372722 55.14688000 52.04382065 H 53.55887966 54.09509360 51.79450117 O 52.84073714 55.00730163 50.09442328 C 51.53425062 55.08539796 49.68684831 O 50.58606713 55.08649432 50.43927020 O 54.63644939 54.36468540 55.36084043 C 54.06648724 58.56721510 51.77243383 C 54.54333298 58.67446495 53.24000768 H 53.67755320 58.84664881 53.89346735 O 53.24781991 57.40198682 51.63600245 C 53.31377198 59.73996802 51.37170749 C 52.71887156 60.76182423 51.07587529 C 52.05209796 61.89641554 50.74140521 C 51.45746990 62.91599921 50.44396598 H 50.93020932 63.80972767 50.18583696 O 54.09420634 60.79228142 54.88704788 H 56.01846033 56.27018094 57.44804936 O 55.44158034 55.01561501 53.32728929 C 55.42606069 54.23010973 54.45255197 C 56.54471589 53.22907990 54.38956253 H 56.37999426 52.44412132 55.13209366 H 56.63943478 52.80076375 53.38536495 H 57.48501052 53.75276708 54.61451105 H 54.95857459 58.47552530 51.11745808 C 55.28941292 57.40918412 53.64985032 H 56.28674934 57.38637902 53.18435565 O 55.44952517 59.78304487 53.34914028 C 55.08887420 60.80399296 54.20110042 C 56.10168903 61.91220397 54.12253444 H 55.96364395 62.59418856 54.96538021 H 57.12222739 61.51290577 54.10927699 H 55.95055097 62.46544704 53.18507597 O 55.44925875 57.47179557 55.08171840 C 56.65983151 57.11042111 55.60846631 O 57.62038343 56.78368897 54.94424664 C 56.58965540 57.14629047 57.10895321 H 57.59855091 57.10596823 57.52747597 H 56.05737289 58.03874972 57.45697343 NAME = C14H20Cl2O8S2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H20Cl2O8S2/c1-5-21-9(17)13(15,10(18)22-6-2)25-26-14(16,11(19)23-7-3)12(20)24-8-4/h5-8H2,1-4H3 # SMILES : CCOC(=O)C(C(=O)OCC)(SSC(C(=O)OCC)(C(=O)OCC)Cl)Cl # Smarts: Unknown # Reference code: QIPVIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 130, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.83562320 47.38357901 47.87154116 H 50.65540130 46.86331970 47.35759415 H 49.18395159 46.62430022 48.32527458 C 49.08200965 48.32327907 46.95842599 H 48.63261408 47.75204514 46.13549657 H 49.75119179 49.07785846 46.52649874 H 48.27774022 48.83887842 47.49769602 S 52.02278550 50.11214986 50.17952558 Cl 51.85871072 53.34760897 51.72252731 C 52.84008261 52.06767778 52.47916199 C 52.01455209 51.33877155 53.56653212 O 50.84051793 51.50293137 53.78372537 O 52.84792480 50.52263219 54.23266092 C 52.26482510 49.74957940 55.32289112 H 51.72555641 50.44291080 55.98294556 H 51.54516026 49.04573292 54.88710997 C 53.40154532 49.03891936 56.02067356 H 53.00505065 48.44354291 56.85372341 C 51.60418419 48.48022411 50.97302474 Cl 50.21245017 48.62009387 52.10713050 C 51.12208732 47.51760333 49.86434636 O 51.33996010 46.32805239 49.86797208 C 52.81332972 47.86338180 51.71833390 O 52.82782164 47.60249962 52.89743271 S 53.57532516 50.90459627 51.21916645 C 54.09048505 52.69868481 53.12893830 O 55.22027702 52.50407480 52.73334796 O 53.73624529 53.44938842 54.18011233 C 54.82546883 54.01098019 54.97252543 C 55.26100716 53.03103921 56.04584331 H 56.02917534 53.49608014 56.67849937 H 55.68786038 52.12303763 55.60247180 H 54.41489933 52.74854612 56.68508347 H 53.91435207 48.35997591 55.32900134 H 54.12945498 49.75388084 56.42659568 O 53.81364548 47.66111068 50.85012748 C 55.02073320 47.04683897 51.39557091 H 54.71821134 46.30882514 52.14862447 H 55.45685230 46.52949850 50.53344368 C 55.96660446 48.08423924 51.97054009 H 56.88607034 47.58540230 52.30724374 H 55.52058099 48.60060012 52.82870965 H 56.23963602 48.83412174 51.21802568 H 55.64946917 54.27282196 54.29776586 H 54.39586846 54.92415267 55.39928746 NAME = C23H22N2O:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C23H22N2O/c1-18(19-10-4-2-5-11-19)26-23-15-9-8-14-21(23)22(16-17-24)25-20-12-6-3-7-13-20/h2-15,18,22,25H,16H2,1H3/t18-,22+/m0/s1 # SMILES : N#CC[C@H](c1ccccc1O[C@H](c1ccccc1)C)Nc1ccccc1 # Smarts: Unknown # Reference code: QITMUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.64632558 27.72643018 32.94975455 N 21.73588212 27.27922441 35.38039333 N 23.23060167 23.95637010 35.66784768 H 21.66390077 27.77800698 41.51401072 C 23.52553633 26.77045103 41.14455239 H 23.09699783 25.77221808 41.29989611 H 23.99621282 27.10226868 42.07800170 H 24.30289687 26.70386711 40.37266730 C 21.68501275 26.90102244 36.78459214 H 22.65851145 27.09034271 37.27098560 C 21.40765109 25.38026988 36.89797003 H 21.37290515 25.10702156 37.96082995 H 20.42109492 25.15214734 36.46608593 C 22.41845047 24.57109111 36.22847731 C 22.38992546 28.44551939 34.97379697 C 22.81237068 28.55982331 33.63530716 C 23.44091903 29.71490142 33.18493429 H 23.76250572 29.77497192 32.14492624 C 23.66681474 30.78877382 34.05214707 H 24.15882780 31.69291227 33.69634883 C 23.24961893 30.68070460 35.37792652 H 23.40805998 31.50726782 36.07154911 C 22.61730152 29.52722566 35.84345620 O 21.87559179 27.22112764 39.51101305 C 22.66230837 30.17784990 41.43189210 H 22.02858710 29.95467531 42.29264305 C 23.15419278 31.47134277 41.24873061 H 22.90711107 32.25295570 41.96708753 C 23.94761044 31.76483069 40.13928587 H 24.32472589 32.77613479 39.98835701 C 24.25137712 30.75827897 39.21942808 H 24.86536536 30.97854987 38.34622886 C 23.76806726 29.46569169 39.41185049 H 24.00523450 28.68810907 38.68549278 C 22.96543136 29.16373925 40.51918938 C 22.44138372 27.75746412 40.73214302 C 20.77931313 27.83640991 38.95485040 C 19.83778594 28.57358687 39.68064103 H 19.96435671 28.73797302 40.74814159 C 18.72304023 29.10358697 39.03064357 H 17.99501776 29.67641972 39.60491744 C 18.54266071 28.90985600 37.66194855 H 17.67555798 29.33091985 37.15494979 C 19.49579834 28.19208988 36.94033121 H 19.40009029 28.06577432 35.86193674 C 20.62148091 27.65683608 37.56667272 H 22.28373936 29.48592380 36.87751881 NAME = C18H21NO4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H21NO4/c1-5-22-17(20)14-12(4)19-16(18(21)23-6-2)15(14)13-9-7-11(3)8-10-13/h7-10,19H,5-6H2,1-4H3 # SMILES : CCOC(=O)c1[nH]c(c(c1c1ccc(cc1)C)C(=O)OCC)C # Smarts: Unknown # Reference code: QIWGAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.30445139 24.94515853 27.78488047 O 16.33712563 26.07782691 28.05769631 C 18.73985546 26.49834246 25.26604551 C 21.33459848 23.82514080 24.61595463 H 21.46223261 22.96371728 23.95760413 C 20.16488792 24.57675599 24.53773833 H 19.39117390 24.30805149 23.81839546 C 17.68012310 26.52546954 26.17220940 C 20.97054430 26.00809833 26.29244628 H 20.82927731 26.86255185 26.95422547 C 17.36185117 25.84608959 27.42363974 C 19.96808903 25.68374086 25.37192268 C 18.09126950 24.25666708 29.04363706 H 17.01324314 24.12215253 29.19765765 H 18.56500719 23.27867768 28.89585368 C 22.34987199 24.15497523 25.52387382 C 22.14144740 25.25636875 26.36403377 H 22.91094237 25.53223959 27.08755261 C 18.72801453 25.01602094 30.19437940 H 18.23689053 25.98540836 30.34494351 H 18.62868314 24.43624210 31.12249309 H 19.79631900 25.18458714 30.00724170 C 21.27697869 27.59997941 21.93994314 H 20.78549557 27.21535738 21.03451414 C 22.60529218 26.92162138 22.20534011 H 22.47162179 25.84113063 22.34379434 H 23.28589106 27.08487240 21.35916262 O 20.43370367 27.32880888 23.08187674 C 19.15794642 27.78636732 23.02066517 O 18.72251742 28.44711782 22.08797107 C 17.12319260 27.94575582 24.50576564 N 16.73428458 27.40831079 25.68395072 C 18.38694140 27.40091149 24.20966484 C 16.28286789 28.92786115 23.76812433 H 16.84634405 29.84480494 23.55419762 H 15.97314043 28.52572258 22.79471281 H 21.38081097 28.68845659 21.82106552 H 23.07691551 27.32265152 23.11157149 H 15.86772112 27.58852842 26.18183474 C 23.63301578 23.36816523 25.57483415 H 24.37284533 23.77258672 24.86668318 H 24.08750172 23.40171023 26.57338564 H 23.47156297 22.31539051 25.30900166 NAME = C15H14N2O(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H14N2O/c1-3-13(14(10-16)11-17)7-4-12-5-8-15(18-2)9-6-12/h4-9H,3H2,1-2H3/b7-4+ # SMILES : CCC(=C(C#N)C#N)/C=C/c1ccc(cc1)OC # Smarts: Unknown # Reference code: WACYOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.19093377 14.66241858 23.22514423 H 16.10952569 16.05198123 23.55162556 C 16.08810652 16.84883098 26.26762073 H 15.24076453 16.49328802 25.68581738 H 16.02120079 14.57704153 24.57845746 C 12.96590509 20.16788594 30.77301844 H 14.62018221 19.11444782 29.36488999 H 14.82894792 17.88207203 27.64324554 N 12.01291531 19.83087194 30.19047582 C 14.14283600 20.56912494 31.46728305 N 13.80101807 21.98600924 33.60752294 C 13.94974997 21.35097155 32.63963427 O 17.74073073 15.75020703 24.83494525 C 17.40546297 16.51592901 25.90358942 C 15.85931760 17.64083937 27.38387468 C 18.47907807 16.99011679 26.67621480 H 19.49300474 16.72344133 26.38168238 C 16.73471146 18.95701657 29.34382025 H 17.66169559 19.24505015 29.84644097 C 15.55113526 19.39514989 29.86089089 C 16.92027708 18.12930536 28.17387723 C 18.23417794 17.77873517 27.78515576 H 19.07481677 18.14216888 28.37815727 C 15.41331125 20.20343018 31.03466781 C 16.60995548 20.62676778 31.84619656 H 16.38470399 21.57206855 32.35725106 H 17.45594530 20.82926892 31.17563381 C 17.00978654 19.57008707 32.89216614 H 16.19687028 19.40579667 33.61063201 H 17.89219206 19.90530177 33.45186003 H 17.24605048 18.60732793 32.42111801 NAME = C17H24O5:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C17H24O5/c1-5-22-13-9-7-6-8-12-14(13)11(2)10-17(12,15(18)20-3)16(19)21-4/h7,9,12-14H,2,5-6,8,10H2,1,3-4H3/t12-,13-,14-/m1/s1 # SMILES : CCO[C@@H]1C=CCC[C@@H]2[C@H]1C(=C)CC2(C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: QIZPEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 8.94511511 7.99481873 17.15699936 O 10.15610646 6.93577615 18.75637879 O 6.63249940 7.30838239 19.20804427 O 6.35236614 9.49854685 18.69879361 C 9.43179116 11.88378233 21.24551087 H 10.36239948 11.43062635 21.63838620 C 9.76405761 12.98440807 20.25597406 H 9.42677045 13.97214799 20.57988779 C 10.38732884 12.88754858 19.07619413 H 10.52800765 13.81285373 18.50988018 C 10.90206664 11.65041649 18.40226413 H 10.51238599 11.64415516 17.36844003 C 10.54663830 10.31195717 19.06092263 H 11.11609305 10.17680163 19.99213830 H 10.90197027 9.51678889 18.39051196 C 9.03290465 10.16428676 19.30992075 H 8.49563282 10.64393175 18.48182710 C 8.54485572 10.75905767 20.67181408 H 7.55338215 11.20874451 20.51112180 C 8.39833993 9.56007414 21.60990806 C 8.80661182 8.31098805 20.86935231 H 8.26747454 7.41300913 21.18893537 H 9.88168906 8.10157319 20.98900832 C 8.56300033 8.67597092 19.39338044 C 9.31998852 7.75374282 18.43948477 C 9.61105105 7.19339174 16.16068411 H 9.18499444 7.50614097 15.20371705 H 10.69284979 7.37560061 16.17970463 H 9.42543483 6.12703258 16.33832836 C 7.06431770 8.58478978 19.05241143 C 5.23839344 7.09345150 18.91033986 H 5.06703192 6.02627581 19.07489296 H 4.60675128 7.69373171 19.57649354 H 5.02161627 7.36538493 17.86987045 H 8.09278897 12.75885547 24.91117672 C 9.56262841 13.01606070 23.34269775 H 10.25594927 12.24064729 23.72270191 C 7.92117950 9.57247506 22.85863281 H 7.82849254 8.64656857 23.42832615 H 7.61552026 10.49764327 23.34143830 C 8.69398847 13.55907574 24.46008549 H 9.31837257 14.00507380 25.24565218 H 8.01049186 14.33049954 24.08251256 H 10.18339815 13.82254723 22.90660891 H 11.99762355 11.72924391 18.28887906 NAME = C7H8N4O6:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C7H8N4O6/c1-2-17-5(12)3-9-4-8-6(10(13)14)7(9)11(15)16/h4H,2-3H2,1H3 # SMILES : CCOC(=O)Cn1cnc(c1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: MAZMEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 119, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.16289667 30.92667679 29.88180651 C 14.01329390 30.78053745 32.16933993 H 14.33071198 31.09341039 33.17300651 H 13.90742315 29.69204213 32.16279746 O 11.70873926 30.82800869 32.57516071 H 9.71684430 30.46849269 32.61027199 N 14.29273489 30.07628243 29.13962367 O 14.47039121 30.03681875 27.92123041 O 13.43122873 29.43847669 29.76611120 O 16.63821194 32.70215732 27.45482196 C 16.05150254 32.07007679 31.52127582 H 16.19590980 32.47110194 32.51967179 N 16.81113453 32.35673923 30.46937011 C 16.26367827 31.65427558 29.46032365 C 12.66433577 31.43214416 31.85051398 O 12.51519666 32.35306224 31.08033186 C 10.34851093 31.34045514 32.40738616 H 10.22537810 31.64664119 31.36160083 C 10.06662348 32.48025886 33.36641882 H 10.23528140 32.17361490 34.40658368 H 9.01641083 32.78705420 33.26856993 H 10.69414665 33.35179441 33.14348430 N 16.86153051 31.69665728 28.11718574 O 17.55188278 30.73427752 27.79862953 NAME = C21H23NO4:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 # SMILES : CC[C@@H]([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C # Smarts: Unknown # Reference code: QOFHID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 52.76861224 53.80027051 48.88296623 H 52.12152605 53.30937383 49.49339662 C 52.49603551 53.73414870 47.54272892 C 50.80590500 53.02484601 46.02077846 H 49.88690439 53.58997016 45.81765130 H 51.59591388 53.35294006 45.33434127 C 50.54616644 51.51309633 45.86583251 H 49.73294881 51.22721968 46.55313464 C 51.78077683 50.66238724 46.09025492 C 52.51030622 50.45028818 47.25620586 H 52.20786302 50.89557544 48.20299726 C 53.29699356 49.22042408 44.83886343 H 53.59761604 48.73184185 43.91149090 C 52.16170911 50.03290094 44.88558421 C 51.18025372 50.36941208 43.85259320 C 51.08719359 49.98481510 42.51284065 H 51.83976835 49.33599101 42.06381302 C 50.00847630 50.44149719 41.75299579 H 49.92193247 50.14785538 40.70682615 C 49.03371120 51.26928817 42.32020896 H 48.19527959 51.61086971 41.71350118 C 49.12543133 51.65921146 43.66138762 H 48.35834639 52.30128076 44.09707613 C 50.19786235 51.20727700 44.42247669 H 53.24337139 56.51717443 48.82812704 H 52.60678434 55.45079026 51.11598237 H 53.53563061 56.58468125 53.16919198 O 55.76177922 52.60347601 50.53180113 O 53.63457862 51.83929319 50.56091114 O 53.27618721 54.00466954 46.64761841 C 54.14263128 53.88367540 49.33484382 H 54.77809492 53.82285160 48.43742697 C 54.44809018 52.66475733 50.19643758 C 53.64723967 49.63687571 47.20522623 H 54.22498084 49.46767264 48.11393773 C 54.04074324 49.03440582 46.00552750 H 54.92970957 48.40383041 45.98468635 H 55.86278234 51.80710290 51.08870002 H 53.78349264 54.45679712 51.96908418 C 54.48408299 55.21621014 50.06457460 C 54.30094356 56.39011917 49.09793732 H 54.86171799 56.22969373 48.16811791 H 54.65079630 57.32881855 49.54484163 H 55.55172516 55.14543954 50.32929987 C 53.67757501 55.37308305 51.36537499 C 54.09079654 56.57152418 52.22198894 H 53.89606077 57.52682595 51.71727494 H 55.16251550 56.53634111 52.46610718 NAME = C6H5N3O:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H5N3O/c10-6-8-7-4-5-2-1-3-9(5)6/h1-4H,(H,8,10) # SMILES : O=c1[nH]ncc2n1ccc2 # Smarts: Unknown # Reference code: OCASIV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.96759417 41.49828467 32.70702530 N 34.05772196 40.29723372 34.34656053 N 34.75942124 40.02632771 35.48572746 H 34.38926357 39.26374899 36.04323636 C 35.89532792 40.63500403 35.98844595 O 36.44656615 40.31016456 37.02617317 N 36.33517475 41.67534886 35.15336353 C 37.42294803 42.48942883 35.33861565 H 38.05569609 42.36792734 36.20835549 C 37.47055174 43.36708124 34.26830646 H 38.22046628 44.13774342 34.12779366 C 35.67748516 42.02549059 33.96250688 C 36.38434589 43.08400578 33.40470356 H 36.13598439 43.58881918 32.47783877 NAME = C23H17BrCl2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C23H17BrCl2/c24-21-13-11-17(12-14-21)20(15-22(25)18-7-3-1-4-8-18)16-23(26)19-9-5-2-6-10-19/h1-16,20H/b22-15+,23-16+ # SMILES : Cl/C(=C/[C@H](c1ccc(cc1)Br)/C=C(\c1ccccc1)/Cl)/c1ccccc1 # Smarts: Unknown # Reference code: QOFNIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.33210357 26.11037105 35.83548856 C 30.35030041 25.04664527 35.96584527 H 31.55172939 25.74373868 34.31251504 C 30.23297904 24.08073368 36.97678497 H 29.35938070 24.08982561 37.62696154 C 28.76972243 25.94395406 40.16274473 C 29.91753953 25.05863853 40.43906095 C 29.72678059 23.68528383 40.66746429 H 28.71478194 23.28222686 40.67781046 Cl 28.51781935 26.16744063 34.27752375 Cl 27.38665270 25.71050612 41.22827535 C 30.37837116 28.49169439 38.25602087 C 30.27760784 29.25932719 39.42090426 H 29.66112114 28.90807279 40.24885131 H 30.87091869 31.06002458 40.46111074 C 29.68178613 27.13635998 38.11497186 C 29.00454255 27.01691415 36.76829162 H 28.22683566 27.74912656 36.54312142 C 28.66256700 26.86808806 39.19324545 H 27.73695259 27.44483008 39.13954493 C 31.46196637 25.00613895 35.10997007 C 32.44752929 24.03730578 35.28239505 H 33.31189587 24.02269802 34.61862682 C 32.33208690 23.09047333 36.30358797 H 33.10588909 22.33475587 36.43753636 C 31.22130454 23.11212419 37.14663917 H 31.12077385 22.37793666 37.94457822 C 31.22645657 25.56928257 40.45692029 C 32.31457592 24.72233885 40.66226891 H 33.32240800 25.13658282 40.67377307 C 32.11498632 23.35704434 40.86569961 H 32.96660826 22.69712906 41.02948958 C 30.81585112 22.84326361 40.87407531 H 30.64947806 21.77941699 41.04366511 Br 32.69098156 32.56945803 38.65961966 C 31.75380007 30.91650262 38.49732647 C 31.87443510 30.17201256 37.32400678 H 32.49911597 30.52964569 36.50757468 C 31.18358325 28.96764108 37.21189115 H 31.27325431 28.38671672 36.29338215 C 30.95945565 30.47129293 39.54996039 H 31.39221467 26.63864368 40.33238199 NAME = C13H23N3O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C13H23N3O3/c1-9(17)14-8-13(3,4)15-12(19)11-6-5-7-16(11)10(2)18/h11H,5-8H2,1-4H3,(H,14,17)(H,15,19)/t11-/m0/s1 # SMILES : CC(=O)NCC(NC(=O)[C@@H]1CCCN1C(=O)C)(C)C # Smarts: Unknown # Reference code: QOHDUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.31768463 38.62512007 24.40791171 N 27.07481722 36.66040609 26.13414573 N 30.10000708 37.17103620 24.37209310 N 31.34926242 38.49707393 26.64663858 C 25.63697031 36.61774996 25.84705155 C 25.56204922 35.68720004 24.63544461 C 26.84398794 36.02739193 23.86400169 C 27.88887218 36.31682351 24.96034141 C 27.66569309 37.01954078 27.30321233 C 26.75673833 37.42302026 28.44467328 C 28.79690247 37.50371176 24.56509005 C 31.21753807 38.12338718 24.16268941 C 32.49458262 37.27948108 24.10461178 C 31.02403038 38.89502353 22.85075469 H 30.37260694 36.26187521 24.73041045 H 30.50515281 38.05886664 27.01740507 H 25.07411424 36.24159817 26.70976593 H 25.26328517 37.62579905 25.59991956 H 24.65302960 35.84440226 24.04270851 H 25.57312229 34.63908232 24.96798603 H 27.17254228 35.22917341 23.18914810 H 26.69521640 36.94101398 23.27199259 H 28.49579112 35.42643086 25.19216840 H 27.38200417 37.74182141 29.28254254 H 26.09032161 38.24672191 28.15444943 H 26.12572960 36.58432039 28.77141338 H 32.45534792 36.57247944 23.26406548 H 30.97005026 38.19991960 22.00263854 C 31.27782663 39.12911024 25.34761524 H 30.38923325 39.77244284 25.30495549 H 32.17459141 39.75206938 25.23591297 H 30.10351878 39.48879611 22.87418379 H 31.87467627 39.56990211 22.68700001 C 32.50221783 38.43948567 27.37620052 C 32.36564344 37.75564687 28.72574801 H 32.57482247 38.49025838 29.51430990 H 31.37315430 37.32020283 28.89362183 H 33.12822280 36.97095217 28.80283679 H 33.37048259 37.92573354 23.97853926 H 32.64138888 36.71513186 25.03597768 O 33.57337561 38.90820721 26.98623885 NAME = C17H20N4S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H20N4S/c22-16-18-21(19-20(16)15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2/t12-,13+,14-,17- # SMILES : S=C1[N]N([N]N1c1ccccc1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 # Smarts: Unknown # Reference code: QOKVUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 34.43011509 45.90178508 40.74109295 N 33.92805102 45.50856790 39.58040804 C 33.76005537 46.65475544 38.85102907 C 34.73601149 44.92528435 41.81821387 C 33.42612541 44.21109620 42.21118891 C 33.73439757 43.17000331 43.30185090 C 34.74238681 42.14106686 42.75787960 C 34.33028156 43.87772238 44.53163064 H 35.32651943 43.42173199 40.37065213 H 34.62347255 46.39704107 43.41454787 H 32.70168618 44.95536943 42.57605034 H 32.99146564 43.73625296 41.32120238 H 32.79810017 42.66314367 43.57911322 H 34.31765478 41.61567085 41.88856711 H 34.95075608 41.37726434 43.52289004 H 33.60823883 44.60143250 44.94159483 H 34.53505172 43.14572003 45.32805650 H 32.92437632 51.67113762 37.83623706 H 32.68180530 49.21254971 38.15342442 N 34.20822383 47.69165999 39.72468982 N 34.62026972 47.18070891 40.89690760 C 34.34442173 49.09067158 39.51657441 C 35.36900500 49.77730832 40.18100470 C 35.50160559 51.15070516 39.99777665 C 34.62746701 51.83815257 39.15223732 C 33.61245514 51.14235348 38.49513235 C 33.45931307 49.76768535 38.67165125 H 34.74032165 52.91189991 39.00534884 C 35.74609200 43.89812995 41.26681992 C 36.04584415 42.85809640 42.36093135 C 36.64216878 43.56527984 43.59076584 C 35.63139107 44.59446110 44.12785467 C 35.32936781 45.64287591 43.03868847 H 36.66639792 44.42006103 40.96256406 H 36.76616513 42.12755361 41.96362841 H 36.88135554 42.82840151 44.37298967 H 37.58719017 44.06354971 43.32253285 H 36.05623603 45.11288241 45.00025408 H 36.24756352 46.17639245 42.75329390 H 36.04995221 49.23312701 40.83160308 H 36.29985413 51.68426657 40.51300211 NAME = C23H17N3O:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C23H17N3O/c1-2-8-16-15(7-1)13-14-18-22(17-9-3-6-12-21(17)27-23(16)18)26-20-11-5-4-10-19(20)24-25-26/h1-12,22H,13-14H2/t22-/m0/s1 # SMILES : c1ccc2c(c1)OC1=C([C@H]2n2nnc3c2cccc3)CCc2c1cccc2 # Smarts: Unknown # Reference code: QONBAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.42547604 46.10019007 32.54674904 C 16.46037128 46.27244917 37.46160114 C 16.85632964 45.07512557 36.88512845 H 16.22582793 44.19252169 36.98792638 C 18.06759155 44.96898355 36.16178542 H 18.33820868 44.00733697 35.72622624 C 18.92239449 46.04939844 35.98965686 H 19.85075245 45.95010867 35.43197568 O 22.19140487 47.40880098 34.56997169 C 21.17772623 48.08802769 33.93280807 C 20.29486642 48.89349940 34.56350060 C 20.30034545 49.05359969 36.05381991 H 20.24608549 50.12005071 36.33027358 C 21.51268550 48.41124328 36.68080873 C 21.79000318 48.56719753 38.04501492 H 21.11770326 49.17860110 38.64901016 C 22.88693499 47.94497273 38.63064106 H 23.08693986 48.07730515 39.69293887 C 23.72879852 47.14555467 37.84816514 C 23.47473030 46.97939278 36.49236923 H 24.11659708 46.36694914 35.86059595 C 22.36993106 47.61486082 35.91692093 C 19.18710660 49.53701948 33.77182819 H 18.29754884 48.88029302 33.78432403 H 18.87489375 50.46972716 34.26483633 C 19.61661861 49.81942689 32.33154380 H 20.33518640 50.65894295 32.33316810 H 18.75903291 50.14345555 31.72672639 C 20.28524297 48.62694513 31.69568288 C 20.16976473 48.34461956 30.33526375 H 19.53709671 48.97888749 29.71214527 C 20.85318943 47.26850254 29.76350235 H 20.74749977 47.06154030 28.69869881 C 21.66911292 46.46259996 30.55773141 C 21.79503580 46.72820990 31.92012678 C 21.10362484 47.80232828 32.49840206 N 19.05051968 48.51765786 36.63317580 N 18.22298911 49.34510607 37.34324414 N 17.18644833 48.67599001 37.74405369 C 17.30968319 47.37643806 37.29739798 H 15.53092854 46.36585432 38.02124583 C 18.51830489 47.25957852 36.57257428 H 24.58924105 46.65141623 38.29834892 NAME = C20H18O7:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1 # SMILES : O=C1OC[C@@H]([C@@]1(O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: QOQFEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 50.64089043 64.38176162 54.27159875 C 51.78293036 63.75050203 53.83229699 C 51.10427089 65.59980876 54.87797241 H 51.05251346 61.80358977 53.27062829 H 51.11451409 65.47971104 55.97721308 H 50.45731992 66.42974655 54.56832435 H 52.65512525 60.34170079 51.69556378 O 52.14690254 59.35803801 54.10014954 O 54.85698513 57.69630503 53.86024675 O 53.61251643 57.70606291 51.97826372 C 53.45279528 59.60173844 53.54740951 C 54.42983352 59.89929965 54.69547364 C 54.96708014 58.50735449 55.05932258 C 53.96488166 58.24942152 52.99896826 C 53.42318785 60.65638810 52.41893760 C 53.86296893 60.67507663 55.89709055 C 54.93931474 61.05102049 56.88822121 C 55.16892988 60.28057571 58.03264209 C 56.19457223 60.58143384 58.94855551 H 55.25900167 60.48276756 54.26575805 H 54.36545799 58.02700865 55.84517808 H 56.01889014 58.50619419 55.36305958 H 54.38183631 60.60461147 51.88239670 H 53.09072071 60.06575424 56.38458548 H 54.52850144 59.42006215 58.22818594 H 56.35596203 59.98384776 59.84363713 O 52.44331809 65.84038738 54.41367145 O 58.00340802 62.22339944 59.40849786 O 57.63586689 63.52227759 57.51737660 C 53.19021865 62.06772592 52.89219660 C 54.26343740 62.96336452 52.96935626 C 54.12404086 64.26521303 53.48383019 C 52.86545843 64.62687002 53.91956564 C 51.90644454 62.47550868 53.32067860 C 56.97986834 61.67913085 58.66206436 C 56.75872662 62.45935718 57.52691782 C 55.75092067 62.17870258 56.62798004 H 55.24583743 62.64066874 52.62361717 H 54.96361990 64.95612605 53.52988385 H 53.36351762 61.58110722 55.53122880 H 55.57566222 62.80914821 55.75650356 C 58.58245719 63.22551880 58.55795081 H 58.77563938 64.13291684 59.14356401 H 59.51064330 62.82994494 58.10457130 NAME = C16H20:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H20/c1-9-10(2)14-7-8-16(14)12(4)11(3)15-6-5-13(9)15/h5-8H2,1-4H3/b10-9-,12-11-,13-9-,14-10-,15-11-,16-12- # SMILES : CC1=C(C)C2=C(CC2)C(=C(C2=C1CC2)C)C # Smarts: Unknown # Reference code: WALJIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.45770820 30.34826388 24.97717178 H 10.90608291 31.08099468 25.46841586 C 13.82214435 31.05418899 28.78507209 C 12.68262998 31.08712540 28.04595417 C 13.96515426 30.35377513 30.11250832 C 11.38480766 30.42784472 28.43847305 H 13.02160876 29.96099607 30.50260666 H 14.38460304 31.03887399 30.86498232 H 14.67033603 29.51147629 30.03316418 H 11.39895110 30.00124060 29.44571760 H 10.55595462 31.15030993 28.38720001 H 11.13327666 29.61759088 27.73613734 C 12.43173612 32.60499882 24.82105894 H 13.15796691 32.54128630 23.99651976 H 11.59765846 33.24690980 24.49960262 H 13.01011559 35.48038006 25.11430889 C 15.45235725 32.84356366 27.76872232 C 15.07171970 31.65281386 28.30131596 C 12.63981581 31.72388340 26.72437808 C 13.02001369 32.91477367 26.19178018 C 13.65886624 34.14302441 26.67865717 C 14.79881656 34.10964894 27.41719813 C 12.97415857 35.40278331 26.21238668 C 15.55549609 35.32718733 27.88424019 H 11.90837246 35.38483209 26.48680807 H 13.41325557 36.31622605 26.62412603 H 15.04134187 36.26901218 27.67138747 C 16.49231258 31.10479017 28.34958771 H 16.89666539 30.90466336 29.35338602 H 16.68289790 30.22442785 27.71710942 C 16.92974112 32.47309160 27.73818740 H 17.58867239 33.07092973 28.38586769 H 17.38454779 32.41751959 26.73749400 H 15.73440528 35.27568219 28.96913024 H 16.54775574 35.37338460 27.40854108 NAME = C7H6N4O4:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C7H6N4O4/c8-9-4-5-1-2-6(10(12)13)3-7(5)11(14)15/h1-4H,8H2/b9-4+ # SMILES : N/N=C/c1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: QIXSAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.91633843 17.18431448 22.04485268 H 18.21502240 17.48424447 20.36038106 O 16.16063575 19.70587220 25.00792065 O 14.13034546 20.25942707 25.59851353 O 12.23503627 23.94771783 23.17054237 O 12.50475794 24.05375646 21.00049933 N 16.85817438 18.68955153 21.15216569 N 15.04491847 20.18559116 24.77841632 N 12.72417358 23.55693028 22.10857205 C 16.29706105 19.06168968 22.26274798 H 16.47970451 18.52506750 23.19942704 C 15.41594199 20.21587726 22.26697515 C 14.79094130 20.73639051 23.42828482 C 13.90034554 21.80455862 23.38208021 H 13.42478143 22.16523758 24.28992753 C 13.64385474 22.40577617 22.16110422 C 14.23641542 21.93796001 20.98326871 H 14.00613226 22.42824886 20.04024950 C 15.09268676 20.85606195 21.04600994 H 15.54416543 20.46147955 20.13829553 NAME = C20H18N2O5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H18N2O5/c1-22(2)18(23)17(27-20(25)15-11-7-4-8-12-15)16(13-21)26-19(24)14-9-5-3-6-10-14/h3-12,16-17H,1-2H3/t16-,17+/m0/s1 # SMILES : N#C[C@@H]([C@H](C(=O)N(C)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1 # Smarts: Unknown # Reference code: QOYNEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.56769045 29.45124808 34.49747701 H 16.89441095 29.86277369 34.98403189 H 17.67893857 28.39490937 35.64106828 H 16.52203126 30.43220212 37.32719220 C 20.99081064 28.07499472 37.59445589 C 21.79089511 27.25345572 36.65936641 C 21.53887957 25.87484852 36.60579608 H 20.78323799 25.45065692 37.26558479 C 22.25457060 25.07338778 35.72180461 H 22.06697110 24.00062152 35.68692134 C 23.21028761 25.64624036 34.87774301 H 23.76592645 25.01816737 34.18128830 C 23.45041384 27.02163340 34.91889141 H 24.18466932 27.46821779 34.24921682 C 22.74779480 27.82885843 35.81031417 H 22.91096740 28.90405953 35.83540760 O 19.93891140 27.74497613 38.10869492 C 21.58050425 30.81099195 39.62583841 C 20.78508337 30.25351538 38.53148276 H 19.92085151 29.72119081 38.96034206 C 20.29131882 31.35422345 37.57373812 H 19.57961920 32.00422219 38.10077401 C 19.65466391 30.71909575 36.30284102 C 21.14204127 33.35481776 36.67558991 C 22.37120321 34.07761533 36.26708089 C 22.22430241 35.35463447 35.70757114 H 21.22105776 35.76270497 35.59347120 C 23.34704164 36.07412802 35.30919907 H 23.23040717 37.06613057 34.87357359 C 24.62176186 35.52398696 35.46851147 H 25.50104354 36.08844926 35.15767076 C 24.77141098 34.25209061 36.02638139 C 23.65115427 33.52649600 36.42510102 H 23.76059167 32.53572907 36.86065136 C 17.56630671 30.26030373 37.62121849 H 17.85510311 31.08414520 38.27994538 H 17.61737536 29.31292811 38.18178378 N 22.17772732 31.26877140 40.51013544 N 18.39124552 30.21477099 36.42461234 O 21.58745074 29.29676885 37.81726826 O 21.42901876 32.12145851 37.20057441 O 20.31691155 30.65165379 35.27313491 O 20.00622097 33.77900475 36.58509510 H 25.76586962 33.82465189 36.15202065 NAME = C13H11N3O2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H11N3O2S/c1-10-6-8-11(9-7-10)19(17,18)16-13-5-3-2-4-12(13)14-15-16/h2-9H,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)n1nnc2c1cccc2 # Smarts: Unknown # Reference code: WAWFOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 7.04822659 11.07584562 15.33658589 N 5.93871331 13.26188206 14.67823547 N 5.38861085 12.68965715 13.53411394 N 4.83554694 13.61662947 12.83572178 C 4.96474963 14.82728897 13.49738078 C 5.65949660 14.61379672 14.70681589 C 4.91774855 11.78415563 16.71402203 C 4.44236124 12.52527669 17.79648668 C 3.21077401 12.18726018 18.35359820 C 2.44901771 11.12771764 17.84303853 C 2.95521610 10.40403869 16.75015918 C 4.18167452 10.72193524 16.17944581 H 5.03564893 13.34465584 18.19809897 H 1.17434326 9.77196436 18.93155256 H 0.33754984 10.70542050 17.68646333 H 2.37538363 9.57661283 16.33924987 H 4.57068996 10.16383246 15.32969675 C 1.12405173 10.76027583 18.45161823 H 2.83509751 12.75855823 19.20310371 H 0.81233527 11.48676561 19.21095315 C 4.52085087 16.10452434 13.13339135 C 4.78329328 17.14144720 14.01728278 C 5.47529614 16.91642742 15.22794377 C 5.93249520 15.65685542 15.59848784 H 3.99327285 16.26127814 12.19401580 H 4.45484612 18.15182198 13.77650021 H 5.66360169 17.76021593 15.89143900 H 6.48066768 15.48920917 16.52190724 O 7.19800299 13.09651834 16.85236880 NAME = C6H6F5N2O2P:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H6F5N2O2P/c1-2-15-4(14)3-5(7,8)16(13-12-3)6(9,10)11/h13H,2H2,1H3/t16-/m1/s1 # SMILES : CCOC(=O)C1=NNP(C1(F)F)C(F)(F)F # Smarts: Unknown # Reference code: QODYAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 124, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.46036718 31.46844625 20.92117525 N 25.15995357 33.03742296 23.07992316 C 26.13032827 32.84782164 22.23995623 C 26.51210742 31.45238220 21.88741042 C 27.93145134 30.16546940 20.48367316 C 28.98272227 30.39564670 19.42084538 H 28.32878067 29.62895430 21.35672568 H 27.07210926 29.59390339 20.10565443 H 28.56592586 30.93628786 18.56177540 H 29.82697076 30.97347362 19.81742077 H 29.36467691 29.42942243 19.06570654 P 25.89369039 35.54804973 22.57877742 F 28.09015787 34.15959918 21.65448910 F 26.35928083 34.20557004 20.29501690 F 28.24889412 36.45719655 23.53872555 F 26.59607269 36.46343193 24.98366396 F 27.65384853 34.60510456 24.54737045 N 24.90097493 34.33382656 23.32456987 C 26.72874533 34.09874074 21.62237113 C 27.19113869 35.74390617 23.99007252 H 24.10340079 34.51310819 23.92265371 NAME = C15H24O4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15+/m1/s1 # SMILES : O=C1O[C@]23[C@H]([C@H]1C)CC[C@H]([C@@H]2CC[C@]([C@H]3O)(C)O)C # Smarts: Unknown # Reference code: QUTSUT01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.74640589 33.51665129 24.44679134 C 29.40693081 36.42664724 24.17083943 H 28.80692669 36.12148743 23.30505792 H 30.44374734 36.13218881 23.97021262 O 28.96263622 33.76525668 26.67774720 O 27.63222307 36.31337416 28.94682771 O 26.64304153 32.88513104 27.91566281 H 27.43623626 32.75522749 27.36408722 C 28.84366196 34.25511392 25.39306422 C 28.85743416 35.77986601 25.43782253 H 27.79788504 36.07435738 25.53004042 C 29.56064593 36.04927499 26.78450046 C 31.09042580 36.01827404 26.62815593 H 31.37205564 35.23962088 25.89926403 C 31.82958044 35.72944568 27.92847509 H 31.64850409 36.53257614 28.66426530 H 32.91381887 35.71912058 27.74044345 C 31.39002927 34.38880787 28.52803116 H 31.54993740 33.60480447 27.76605402 C 29.88476764 34.45911712 28.84926781 H 29.76046704 35.28340356 29.57523880 C 29.01909147 34.87994163 27.64694857 C 27.56053427 35.13922167 28.12826996 H 26.91735822 35.32791083 27.24950996 C 26.92816900 33.92120834 28.86910124 C 27.86823042 33.41875287 29.97764406 H 27.87989581 34.16049413 30.79201178 H 27.44262290 32.49222225 30.38864307 C 29.30214168 33.19209779 29.49616582 H 29.34949583 32.35254505 28.78527914 H 29.91891527 32.89969413 30.35525103 C 32.23714984 34.04187050 29.75622482 H 32.04002368 34.74033671 30.58418138 H 33.30670304 34.11036603 29.51390486 H 32.05187123 33.02511922 30.12360863 C 25.56127977 34.29626934 29.44244536 H 25.07813460 33.38966126 29.82835946 H 25.63686746 35.00902987 30.27489187 H 29.36834539 37.52096616 24.24860050 H 26.73323724 36.51777352 29.24502228 H 29.24743080 37.00056560 27.23311400 H 31.42274374 36.97221181 26.19424602 NAME = C19H19NSe:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H19NSe/c1-13-10-14(2)19(15(3)11-13)21-12-17-9-8-16-6-4-5-7-18(16)20-17/h4-11H,12H2,1-3H3 # SMILES : Cc1cc(C)c(c(c1)C)[Se]Cc1ccc2c(n1)cccc2 # Smarts: Unknown # Reference code: QUWDES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.39970382 42.80348836 52.47655355 C 40.10234171 42.24231447 53.70452382 C 39.95934148 40.83683922 53.59492523 H 39.14189363 40.43397768 52.99430325 C 40.83883159 39.99254811 54.23863188 H 40.72361930 38.91244590 54.14962735 C 41.89485249 40.52194042 55.01837408 H 42.58276802 39.84207140 55.52126104 C 42.06024542 41.88446569 55.14443223 H 42.86767064 42.31367646 55.73669664 C 41.17459043 42.78026147 54.49190954 H 37.34243927 45.76066634 48.00135111 H 38.13599376 47.56267040 49.50216467 C 39.24763161 45.78041441 49.02936424 C 40.35858725 45.00961902 49.38177358 H 40.56893509 44.09271163 48.82701374 C 38.36600662 45.38556775 47.87450684 H 38.75014212 45.79787732 46.92883598 H 38.32014415 44.29508627 47.75746756 Se 42.06885884 47.02726185 52.64897323 N 41.38390406 44.11849497 54.63096355 C 40.56058997 44.95557472 54.01415262 C 39.45205482 44.51481634 53.23503577 H 38.80287128 45.24586668 52.75519716 C 40.86238078 46.41289394 54.12773597 H 39.96332021 47.03729676 54.10655523 H 41.44818497 46.61894683 55.02950383 C 40.92961509 46.54466298 51.15435525 C 39.82080571 47.34925355 50.81917902 C 38.99779731 46.94337035 49.76112165 C 41.21033290 45.36342159 50.43424068 C 39.47172583 48.60868781 51.56588574 H 38.95315933 48.38619304 52.51170912 H 40.36860997 49.18268382 51.82794024 H 38.80101273 49.23922478 50.96959242 C 42.36802354 44.45958431 50.76609426 H 42.38404173 43.59676766 50.08908430 H 43.33063002 44.98128422 50.67991756 H 42.30891029 44.08914577 51.79786222 NAME = C11H21N2O5P:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C11H21N2O5P/c1-5-16-10(14)13-12-9(2)6-19(15)17-7-11(3,4)8-18-19/h5-8H2,1-4H3,(H,13,14)/b12-9- # SMILES : CCOC(=O)N/N=C(\CP1(=O)OCC(CO1)(C)C)/C # Smarts: Unknown # Reference code: QUWZAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 10.62825931 21.49173681 18.68811974 N 9.52143774 21.53332351 17.89266119 C 8.51546405 20.61008877 18.13656072 C 6.52648904 19.75347832 17.15366238 H 5.73526559 20.25896950 16.58584658 H 6.21973095 19.66261617 18.20384887 C 6.85830248 18.39642781 16.55740377 H 7.63487273 17.89102785 17.14463842 H 7.20670150 18.49754033 15.52146803 H 5.96166092 17.76074521 16.55858009 O 8.39276702 19.91695822 19.12318141 P 11.66379686 23.31012919 15.89378878 O 10.64924493 22.40480693 15.32053363 O 11.70616030 24.74183792 15.15517429 H 9.60722830 21.88550099 16.92769717 C 11.36662748 23.63847713 17.66150847 H 10.33402338 24.02268333 17.70896803 C 11.51254687 22.42049291 18.55152159 H 12.69289659 21.42718066 20.02555175 O 13.16198289 22.73444219 15.76489555 H 12.03726616 24.43744256 18.00949953 C 14.28829318 23.63604503 15.89817472 H 15.17171799 23.03109903 15.65684477 H 14.37455084 23.95834641 16.95035861 C 12.87318686 25.59008301 15.28975896 H 12.90334755 26.00545841 16.31211602 H 12.70718880 26.42140157 14.59257898 C 14.18535166 24.85638776 14.96964178 C 14.22337940 24.42447115 13.49499955 H 13.39588921 23.75071909 13.24377764 H 15.16363871 23.90264391 13.27036012 H 14.15842412 25.30041710 12.83517722 C 15.35476023 25.80078837 15.28393742 H 15.35256897 26.12174338 16.33553190 H 15.30813861 26.70113872 14.65615041 H 16.31666330 25.30966443 15.08296374 C 12.76287448 22.30063686 19.36948063 H 12.93107144 23.20097496 19.98121182 H 13.64525642 22.17793208 18.72134399 NAME = C18H19BrN2O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H19BrN2O/c1-12(22)8-15-9-13(4-3-7-21(15)2)17-11-20-18-6-5-14(19)10-16(17)18/h5-6,8-11,20H,3-4,7H2,1-2H3/b15-8+ # SMILES : CN1CCCC(=C/C/1=C\C(=O)C)c1c[nH]c2c1cc(Br)cc2 # Smarts: Unknown # Reference code: QUYFUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.61680780 24.16815323 31.89720691 C 34.40541977 22.49877269 31.62705849 H 35.04690803 23.26323956 32.08713906 H 34.94108776 22.11709169 30.74812934 C 34.15166437 21.37583945 32.63987502 H 33.82271074 20.45565846 32.13322142 C 31.73985150 25.07254204 31.31207428 H 31.57831969 25.02057864 30.23701327 C 31.03140900 26.13075030 32.00529659 C 32.74680035 22.88088090 29.80504941 H 31.65065449 22.89709770 29.74139266 H 33.09346754 21.88447677 29.50816445 H 33.14364949 23.61612499 29.08133196 O 31.04733206 26.32350821 33.23026381 N 33.99716892 23.11720757 37.72930951 C 33.25781342 23.22673532 34.13628829 C 32.99617233 24.27364078 33.30307170 H 32.94331961 25.27983860 33.71025765 H 35.10157371 21.14432619 33.14603481 C 33.07401699 21.80160119 33.65511412 H 32.09010689 21.71801486 33.17090069 H 33.07448939 21.09833314 34.49650397 C 33.68784054 23.44732167 35.50928084 C 34.40450025 24.58187747 36.06139071 C 34.96234044 25.74849426 35.50940765 H 34.87558780 25.97149445 34.44937904 C 35.63579415 26.61581506 36.35668602 C 35.78205669 26.37768087 37.73459312 C 35.25390704 25.22075578 38.29543796 H 35.37214251 25.01664401 39.35962572 C 34.57843901 24.33753646 37.45203928 C 33.47694566 22.58384163 36.57657269 H 32.95504889 21.63413170 36.60597151 H 33.94345520 22.68949410 38.64348628 C 30.23929810 27.08187122 31.11082299 H 29.52868567 27.64696204 31.72250026 H 29.70469127 26.54953268 30.31192063 H 30.92499758 27.79452453 30.62741150 Br 36.40591459 28.20656496 35.62841061 H 36.31315766 27.09652606 38.35448127 NAME = C7H3F3O2:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12) # SMILES : OC(=O)c1cc(F)c(c(c1)F)F # Smarts: Unknown # Reference code: WEBNUO01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 18.38697756 27.03031614 27.22511822 C 19.60558728 26.79782033 26.70631397 C 20.06713130 25.47783568 26.66738304 H 20.01357400 28.86318043 26.25863710 F 21.76277538 23.94570685 26.10002692 C 21.33207123 25.21986961 26.13089067 H 24.08534963 29.15097859 24.38993970 O 23.65413571 28.32790832 24.68904863 O 22.07606387 29.86764570 25.20183122 C 21.64454829 27.55983937 25.69103118 C 20.37988601 27.83898991 26.22465844 C 22.12663750 26.24476641 25.64205976 C 22.44265472 28.70905547 25.18509104 H 23.10613982 26.01465131 25.23058530 NAME = C17H20N2O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H20N2O3/c20-11-9-19(10-12-21)16-5-3-15(4-6-16)18-13-14-1-7-17(22)8-2-14/h1-8,13,20-22H,9-12H2/b18-13+ # SMILES : OCCN(c1ccc(cc1)/N=C/c1ccc(cc1)O)CCO # Smarts: Unknown # Reference code: QUYZAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.17404919 35.11462492 27.41104002 C 36.01398746 34.69281456 22.40355992 C 36.55904252 33.56794797 23.03117170 H 37.04529183 32.80516970 22.42472653 C 36.46909274 33.44666022 24.41262339 H 36.89419608 32.56811750 24.90143099 C 35.84169724 34.43070012 25.19760540 C 35.30135001 35.55585256 24.54716780 H 34.81594760 36.32122690 25.15159750 C 35.38373122 35.68660595 23.16895549 H 34.96057404 36.56433649 22.67433860 C 35.76553459 34.26636661 26.64344308 C 35.18424246 34.95736544 28.79777342 C 36.21268083 34.33534882 29.53205402 H 37.09453476 33.95538731 29.01531820 C 36.16403417 34.24073632 30.91542359 H 37.00718942 33.78304747 31.42757840 C 35.06546340 34.74651530 31.65380268 C 34.05010396 35.40082060 30.91364671 H 33.19259028 35.84212060 31.41588230 C 34.12173972 35.50955664 29.53232320 H 33.33173617 36.02323685 28.98459502 H 35.70662931 35.59886999 20.74415094 H 36.23731322 33.34807094 27.04159297 O 38.21550093 33.81591055 34.67571320 O 34.90474034 36.87346678 35.10339778 N 34.99808916 34.61659807 33.03395726 C 36.02024019 33.88799581 33.76689387 H 36.34330311 33.00809782 33.19006184 H 35.57238837 33.50369556 34.69332539 C 37.25143553 34.72375860 34.12679426 H 37.64277893 35.22118422 33.22155090 H 36.96382806 35.50387457 34.84778165 C 33.87117187 35.15499596 33.77560349 H 33.81275674 34.61915812 34.73331944 H 32.93269009 34.94057804 33.23903822 C 33.92617035 36.65087796 34.08037631 H 34.17788047 37.21507964 33.16735371 H 32.92498829 36.97385044 34.42142280 H 38.93782789 34.33589529 35.05606173 H 35.04843187 37.82774460 35.18248515 NAME = C14H10Cl2O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10Cl2O2/c1-9-2-4-10(5-3-9)14(17)18-13-7-11(15)6-12(16)8-13/h2-8H,1H3 # SMILES : Cc1ccc(cc1)C(=O)Oc1cc(Cl)cc(c1)Cl # Smarts: Unknown # Reference code: QOFKOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.99225414 45.79992294 46.10718639 C 49.24911850 47.87610070 46.59066612 H 48.70964561 48.24062676 45.71751200 O 49.00959454 50.70101342 46.22991769 Cl 51.41818775 55.31330730 45.67133451 C 50.05200090 52.42583894 48.06418071 C 50.68333675 53.07799647 47.00608223 C 50.64098508 54.47023996 46.97866931 C 49.99741696 55.21162893 47.97022793 H 49.97739675 56.29732746 47.93189043 C 49.38279721 54.51798494 49.01151493 C 49.39707873 53.12562384 49.07464752 H 48.91358732 52.58975663 49.88746177 C 49.57719731 50.24828841 47.19771444 C 49.78119744 48.81089103 47.49242460 C 50.47797750 48.35421872 48.61925855 H 50.89455515 49.07067334 49.32413421 C 50.63679331 46.98761775 48.83391739 H 51.18226331 46.64335056 49.71359942 C 50.10884968 46.04539364 47.94102288 C 49.41178306 46.51598295 46.81556771 C 50.27983318 44.56962715 48.17351939 H 49.30558300 44.06559565 48.24809261 H 50.82027703 44.09837326 47.33996682 H 50.83732403 44.36725242 49.09553906 O 50.12164357 51.04403787 48.20054136 Cl 48.57611650 55.41494914 50.26410894 NAME = C18H18O4S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H18O4S2/c1-21-17(19)13-7-3-5-9-15(13)23-11-12-24-16-10-6-4-8-14(16)18(20)22-2/h3-10H,11-12H2,1-2H3 # SMILES : COC(=O)c1ccccc1SCCSc1ccccc1C(=O)OC # Smarts: Unknown # Reference code: QUZFUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.04566894 30.51939037 20.06149800 C 13.97252891 31.45678100 20.06827324 H 14.35321612 30.74816570 20.79789873 C 16.68826331 31.26529201 21.24372582 H 16.49831406 30.32006403 20.71574196 H 15.98909341 31.34535269 22.08875579 C 14.80356791 32.47986338 19.57097522 C 14.24334519 33.38255814 18.62197047 C 12.90796500 33.22914139 18.21583029 H 12.50950120 33.93448758 17.49003403 C 12.10798428 32.21171760 18.71781307 H 11.07451520 32.10981478 18.39026557 C 15.06562256 34.47677872 18.06704797 C 15.15248281 36.33930619 16.62226807 H 15.50763024 37.01335591 17.41187107 H 14.46743109 36.86247374 15.94917046 H 16.01836303 35.95480731 16.06863178 O 14.38554443 35.25829669 17.18279421 O 16.23502487 34.67766398 18.35742826 S 16.47656975 32.67064023 20.09003848 H 18.83047954 31.34535268 20.90357477 C 22.16656353 31.32591902 23.34278305 H 22.77390401 30.51939037 22.93083255 C 20.84704403 31.45678100 22.92405732 H 20.46635682 30.74816569 22.19443183 C 18.13130963 31.26529201 21.74860473 H 18.32125888 30.32006403 22.27658859 C 20.01600504 32.47986338 23.42135533 C 20.57622776 33.38255814 24.37036008 C 21.91160796 33.22914139 24.77650026 H 22.31007176 33.93448758 25.50229652 C 22.71158867 32.21171760 24.27451748 H 23.74505775 32.10981478 24.60206498 C 19.75395039 34.47677871 24.92528259 C 19.66709013 36.33930619 26.37006248 H 19.31194271 37.01335591 25.58045949 H 20.35214185 36.86247374 27.04316009 H 18.80120991 35.95480731 26.92369878 O 20.43402852 35.25829669 25.80953634 O 18.58454808 34.67766398 24.63490229 S 18.34300320 32.67064023 22.90229208 NAME = C18H19NO4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H19NO4/c1-20-14-5-6-15-12(9-14)7-8-19(15)13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,1-4H3 # SMILES : COc1ccc2c(c1)ccn2c1cc(OC)c(c(c1)OC)OC # Smarts: Unknown # Reference code: QUZGIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.98258474 44.98050894 45.93119485 H 38.95263841 43.66296524 53.70348915 O 35.27874889 50.23634214 46.73543227 O 33.90497812 49.00758462 44.77943604 O 33.16673953 46.43643720 44.99888929 C 34.22480048 48.31176981 45.91734496 C 33.80650481 46.97655911 46.07460465 C 32.70605424 45.09375698 45.10839145 H 33.53951173 44.38830950 45.25525474 C 34.89798954 48.94448820 43.74635670 H 34.50934543 49.53905307 42.91246521 H 35.85232532 49.37394207 44.08847178 H 35.05604989 47.90679926 43.41391364 O 39.40645676 45.45843012 52.72422325 N 34.97944008 46.24457076 49.51434904 C 34.07077853 46.28428621 47.26339838 H 33.79582107 45.24003027 47.38373190 C 35.15459715 48.26594688 48.17140385 H 35.63275876 48.75874087 49.01275677 C 34.90956212 48.94584253 46.97220372 C 36.18574477 46.16360714 50.20823692 C 37.45635697 46.66276584 49.89845023 H 37.63761363 47.23848209 48.99227871 C 34.73737348 46.93916858 48.30198095 C 38.49351178 46.39361035 50.77740550 H 39.49928829 46.76160440 50.58042175 C 38.28401432 45.63097111 51.95031305 C 34.58860066 44.97743529 51.34736606 H 34.06756350 44.37983890 52.08725803 C 35.96282855 50.92888500 47.77525164 H 35.33846610 51.02345727 48.67754679 H 36.91072908 50.43290213 48.03829438 C 37.02914076 45.10971795 52.25178779 H 36.85786615 44.50485532 53.13969341 C 34.02951082 45.51744796 50.21455185 H 33.00783796 45.48275415 49.85317214 C 35.96404420 45.37202384 51.36761990 C 39.26746993 44.69827608 53.91560866 H 40.25825233 44.68523058 54.38129860 H 38.54545792 45.15898124 54.61012613 H 36.17358324 51.92584398 47.37621024 NAME = C22H21NO3(3):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H21NO3/c1-16(24)17-4-6-18(7-5-17)23(19-8-12-21(25-2)13-9-19)20-10-14-22(26-3)15-11-20/h4-15H,1-3H3 # SMILES : COc1ccc(cc1)N(c1ccc(cc1)C(=O)C)c1ccc(cc1)OC # Smarts: Unknown # Reference code: RACMUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.47028328 29.24128215 25.54773126 C 11.11541500 30.39658384 25.08862534 H 10.55984547 31.31093501 24.89244465 C 8.32537121 30.29299470 25.56634370 H 8.63405310 31.13518853 26.20632806 H 7.30357055 29.99864498 25.82504058 H 8.35662874 30.60690809 24.51063204 O 18.49323552 24.87512673 22.19425124 C 17.30847416 25.11341131 21.96846107 C 16.55917707 24.31333149 20.91486811 H 16.16814010 24.96629968 20.12117675 H 15.70092383 23.78313212 21.35214939 H 17.24704235 23.58519033 20.47526718 C 15.29200732 28.22725344 24.18596002 C 16.64396292 27.89650991 24.43265509 H 17.19121669 28.43083299 25.20756400 C 17.26619732 26.89680965 23.70824996 H 18.30488600 26.63370250 23.90682087 C 16.58295917 26.17606691 22.71046946 C 15.23690340 26.50593087 22.47278786 H 14.67157836 25.98244051 21.70215667 C 14.59999185 27.50934086 23.18839144 H 13.56100158 27.75447951 22.97527028 C 12.59431014 28.07955939 25.58417431 H 13.17345420 27.18014687 25.79075503 C 11.22333334 28.08176350 25.79083576 H 10.71175978 27.19417573 26.16101937 N 14.65831782 29.23721951 24.91356050 O 17.47287271 33.51901101 27.17017592 C 13.24797778 29.22875382 25.10843287 C 12.49301721 30.37908162 24.86505155 H 12.99191118 31.27837183 24.50519645 C 15.39888888 30.32434999 25.45940367 C 16.30488431 31.04469943 24.67564359 H 16.45444419 30.76338533 23.63371787 C 17.02740454 32.11200458 25.21066373 H 17.72814495 32.64704824 24.57357610 C 16.82852665 32.48833668 26.54544976 C 15.90667000 31.77959666 27.33133730 H 15.76379832 32.08010514 28.36852467 C 15.20800226 30.70776275 26.79664786 H 14.49884272 30.15710789 27.41383494 C 18.42393051 34.26196920 26.41467663 H 18.82120786 35.01866667 27.09818976 H 17.95487002 34.76226223 25.55224359 H 19.24860506 33.62260921 26.06101147 NAME = C4H8N2O4(2):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C4H8N2O4/c7-1-5-3(9)4(10)6-2-8/h1-4,9-10H,(H,5,7)(H,6,8)/t3-,4+ # SMILES : O=CN[C@H]([C@H](NC=O)O)O # Smarts: Unknown # Reference code: OGEJUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.76860457 27.67980540 24.69640063 O 30.76414255 28.88132439 24.55197466 H 30.83736076 28.78711903 23.57579257 O 29.63382976 28.14362339 22.16143177 C 29.38928320 29.06479349 24.78766678 C 28.74831931 27.67800189 22.88021603 H 28.01822367 26.92498753 22.51705005 H 29.51183620 28.06583850 26.69560249 H 29.04666701 30.04136795 24.39239368 N 29.97609884 30.09955347 26.90471166 H 30.78989208 30.42740594 26.39160144 O 27.79435730 29.22587757 26.53602191 H 27.72114009 29.32008014 27.51220462 O 28.92468019 29.96355170 28.92657239 C 29.16921710 29.04241210 26.30032974 C 29.81016859 30.42920683 28.20778113 H 30.54028277 31.18219519 28.57096236 NAME = C14H32N2O8P4S4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C14H32N2O8P4S4/c1-17-25(29,18-2)15(26(30,19-3)20-4)13-9-11-14(12-10-13)16(27(31,21-5)22-6)28(32,23-7)24-8/h9-12,25-28H,1-8H3 # SMILES : COP(N(P(OC)(OC)[S])c1ccc(cc1)N(P(OC)(OC)[S])P(OC)(OC)[S])(OC)[S] # Smarts: Unknown # Reference code: LOGSUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 194, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.43158014 41.96778561 33.04075499 O 26.96549916 40.58431840 32.02102056 C 30.24802896 41.04208342 33.78247291 H 30.42378339 40.12979844 33.19818855 H 29.68590040 40.80973591 34.69231011 H 31.20714723 41.50895323 34.04219024 H 25.30540864 41.49434370 34.19542884 C 26.89884278 39.51731554 31.04618954 H 25.97216679 39.59481863 30.46327487 H 26.91030697 38.58663713 31.62216886 H 27.77554256 39.56009566 30.38745203 S 25.67049743 48.82920445 27.76741001 S 30.94576943 47.26899290 27.81357469 P 26.42570054 47.38857700 26.71743637 P 29.46301772 47.51251817 26.59951515 O 25.57918556 46.02652629 26.70197217 O 26.65470649 47.64346439 25.15806962 O 29.59177269 46.82988244 25.15246937 O 29.12078746 49.02693160 26.17780405 N 27.99674345 46.85572760 27.14673604 C 24.71566951 45.59391532 27.77829199 H 24.42970783 46.44823972 28.40480704 H 23.82780522 45.15746378 27.30898435 H 25.23427657 44.83649341 28.37799970 C 25.83825766 48.56916658 24.41635169 H 25.66250323 49.48145156 25.00063606 H 26.40038623 48.80151409 23.50651450 H 24.87913940 48.10229676 24.15663437 C 30.76638976 47.07556616 24.35183737 H 31.67611246 46.86079568 24.92844385 H 30.69401631 46.39756186 23.49584681 H 30.78087798 48.11690630 24.00339577 C 29.18744384 50.09393446 27.15263507 H 30.11411983 50.01643137 27.73554974 H 29.17597965 51.02461287 26.57665575 H 28.31074406 50.05115434 27.81137258 C 28.04131203 45.81458870 28.14662216 C 28.24009992 44.49030307 27.75192826 H 28.37835571 44.26605022 26.69566273 C 28.24312315 43.47804908 28.70634998 H 28.39193535 42.43857313 28.42036704 S 25.14051719 42.34225710 30.38524993 P 29.66058608 42.22267300 31.48138824 P 26.62326891 42.09873183 31.59930946 O 30.50710106 43.58472370 31.49685244 O 26.49451393 42.78136756 33.04635524 N 28.08954318 42.75552240 31.05208857 C 31.37061711 44.01733468 30.42053262 H 31.65657879 43.16301028 29.79401756 H 32.25848140 44.45378622 30.88984026 H 30.85201006 44.77475659 29.82082490 C 25.31989687 42.53568385 33.84698724 H 24.41017417 42.75045433 33.27038076 H 25.39227032 43.21368814 34.70297780 C 28.04497459 43.79666130 30.05220245 C 27.84618670 45.12094692 30.44689634 H 27.70793091 45.34519978 31.50316188 C 27.84316348 46.13320092 29.49247463 H 27.69435127 47.17267687 29.77845757 NAME = C17H22N4O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H22N4O2/c1-20-11-5-4-6-12(20)10-13(9-11)23-17(22)21-15-8-3-2-7-14(15)19-16(21)18/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H2,18,19)/t11-,12+,13+ # SMILES : CN1[C@@H]2CCC[C@H]1C[C@H](C2)OC(=O)n1c(N)nc2c1cccc2 # Smarts: Unknown # Reference code: RAGPIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.81523756 50.86512751 45.40233213 H 44.82102793 51.65891458 48.14261024 H 44.49501292 48.78626185 45.93165939 H 43.56170532 49.91123059 46.91371576 H 44.10401726 50.78637473 44.56777569 H 44.63131735 51.85351745 45.85434177 N 46.99273506 49.57335351 46.94281357 O 46.82160292 53.04867433 48.96111453 C 46.95441297 51.73248637 48.32582648 C 45.63334865 50.97571102 48.43149235 C 45.64409505 49.71443836 47.51926329 C 47.27777980 50.69666339 46.03392695 C 47.34162514 52.00290943 46.87779801 C 46.25723443 50.79503176 44.87861860 C 46.38804996 55.90022075 48.70935318 C 47.28910771 48.25969033 46.39995419 H 47.74601148 51.18888979 48.85104164 H 45.45791361 50.69113996 49.47614029 H 45.47980101 48.82681986 48.14681878 H 48.27288691 50.50669239 45.60652415 H 46.65696832 52.76057356 46.46886099 H 48.34892911 52.43702589 46.84235249 H 46.48784536 51.67119995 44.25347585 H 46.37052458 49.91437650 44.22667860 H 46.36639463 55.12298197 47.95222166 H 46.67964662 47.94963153 45.52627646 H 48.34413865 48.22809543 46.09388630 H 47.14498506 47.50625039 47.18680462 N 47.30414204 53.88253905 53.07282635 N 46.91446600 54.41373213 50.74922062 O 47.38856256 52.16724870 50.98704057 C 47.06777267 53.11076999 50.27740221 C 47.08099120 54.80267647 52.10651110 C 46.64040402 55.61448726 50.04617780 H 47.56865383 52.94670085 52.77717373 H 47.58210002 54.24270851 53.97548444 C 46.16110034 57.24137338 48.37705852 C 46.18875135 58.24888841 49.34972527 H 45.95881103 57.50028761 47.33831383 H 46.00724251 59.28212211 49.05395779 N 46.94623842 56.09024841 52.29480536 C 46.44440367 57.95304181 50.68986154 C 46.67213455 56.62147073 51.04002448 H 46.46905697 58.72900310 51.45365186 NAME = C9H13BrO3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H13BrO3/c1-12-9(5-10)7(11)4-6-2-3-8(9)13-6/h2-3,6-8,11H,4-5H2,1H3/t6-,7+,8+,9+/m0/s1 # SMILES : CO[C@]1(CBr)[C@H](O)C[C@H]2O[C@@H]1C=C2 # Smarts: Unknown # Reference code: QOHMUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.80011483 16.86995043 22.81289673 H 19.38833796 16.62812437 23.58758817 C 19.33494411 21.47959079 21.02389693 H 19.04453223 19.40175994 20.53509496 H 20.30583355 21.69902993 20.55757226 H 18.55705785 21.65561417 20.26649952 H 17.07480167 18.45674394 21.24831487 O 17.79401002 21.96997192 22.78378550 O 18.87011601 18.57645794 23.41248115 O 20.67152863 19.58264853 21.76226232 C 18.17693721 20.83879082 23.57434999 C 18.32929221 19.62748288 22.60471922 C 19.34732757 19.98436547 21.42557319 C 19.05114356 22.40545737 22.21593887 C 20.02637825 22.18592093 23.35680190 C 19.51110024 21.25369008 24.16015823 C 16.99410165 19.29372037 21.94767177 C 18.83097259 17.24794587 22.87691322 H 20.61421114 19.17830704 22.64862165 H 17.38631939 20.62848876 24.30561965 H 18.93560762 23.45188483 21.90258566 H 21.00573715 22.65262053 23.42453791 H 19.96853744 20.79425226 25.03165336 H 16.61383090 20.17562216 21.42516557 H 19.31907744 17.18222490 21.89173773 NAME = C20H20N2O4S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H20N2O4S/c1-4-14-20(16(3)23,19(24)21-17-8-6-5-7-9-17)22-27(25,26)18-12-10-15(2)11-13-18/h1,5-13,22H,14H2,2-3H3,(H,21,24)/t20-/m0/s1 # SMILES : C#CC[C@@](C(=O)Nc1ccccc1)(C(=O)C)NS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: RAJHOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.78539186 51.53460629 53.30093082 H 40.33099362 49.89246647 51.48516049 C 45.61306015 45.09819629 49.97212346 H 45.58709198 44.33738014 50.75800539 H 44.60506801 45.44588567 49.71731806 H 46.04552603 44.64698932 49.06564759 C 46.50393792 46.22471387 50.40672863 C 47.63911718 46.63998309 47.75032318 C 48.60793927 45.98023604 47.45137099 H 49.47066133 45.41162153 47.17758366 O 47.34309590 46.09980440 51.28180692 C 50.08666773 49.36262275 46.29453468 H 49.94150652 49.58434607 45.23655791 C 52.31721131 48.31800487 45.72030709 H 51.94170760 48.34645090 44.69048424 H 53.17549583 49.00403196 45.78006164 H 52.69964755 47.30773975 45.91869126 C 43.71560097 49.62678157 51.59335981 C 42.39462651 49.38881902 51.18520803 H 42.19785330 48.67786646 50.38873640 C 42.92494189 51.23579519 53.22451889 H 43.14046118 51.95494534 54.01435528 C 43.97338993 50.55567733 52.61450058 H 45.00332433 50.74481412 52.92195372 C 41.35525103 50.08025580 51.80731034 C 49.28487379 49.44529411 48.56025612 C 49.10195523 49.73276084 47.20922615 H 48.19700829 50.24298262 46.88389752 C 51.41519704 48.44029892 48.07815502 H 52.31962626 47.93695311 48.42320071 C 51.25170263 48.70697762 46.70838686 C 50.44710122 48.80769394 49.00390310 H 50.59130204 48.60190635 50.06389083 C 44.89192832 48.12392359 49.97920079 C 46.35489654 47.61281710 49.68670461 C 46.47928139 47.41815927 48.14727269 H 46.49609678 48.41236870 47.67750999 H 45.54984089 46.94236597 47.80564576 N 44.82812524 48.97143446 51.03729576 H 45.74055779 49.23497240 51.40726179 N 47.36227829 48.45670180 50.30856843 H 47.96603510 47.91777288 50.94211597 O 48.66998756 50.45252191 50.89194875 O 46.95684164 50.56280722 49.02823471 O 43.94264814 47.71670165 49.31543538 S 48.01754850 49.87411664 49.73615137 NAME = C12H11NO4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)11(15)13-9/h3-6,14H,2H2,1H3,(H,13,15) # SMILES : CCOC(=O)c1[nH]c(=O)c2c(c1O)cccc2 # Smarts: Unknown # Reference code: QOKXIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.10367533 35.24176299 38.53046148 C 13.12884756 34.50592516 38.73143041 H 12.90153316 33.89603409 39.60547338 C 14.41906682 34.53112099 38.21969803 H 15.22668764 33.95347468 38.66763311 O 13.04092814 37.60099283 34.75753690 H 13.47355996 38.07411953 33.98422219 O 14.83932142 38.38454209 33.07447001 O 16.95681099 37.57986569 33.32869671 N 16.29503371 36.11446283 35.47239318 H 17.23619151 36.13977122 35.08974257 C 15.31682623 36.87981044 34.84511127 C 14.01874478 36.88048081 35.32675465 C 15.65790409 37.67884818 33.68372556 C 17.36885233 38.35736645 32.16846352 H 16.75962207 38.04526032 31.30915427 H 17.15215265 39.41592336 32.36709404 C 18.84331257 38.10267948 31.95141692 H 19.03982430 37.04009936 31.76044122 H 19.18927135 38.67511190 31.08082500 C 16.10816657 35.31117782 36.58206842 C 12.39183099 36.04489093 37.01251062 H 11.61333504 36.63687234 36.53496666 C 12.11509135 35.26499092 38.12497665 C 13.69715150 36.07962301 36.48295398 C 14.71946346 35.31241027 37.09655687 H 19.43372578 38.41598693 32.82171133 NAME = C19H14N6S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H14N6S/c1-13-16-12-20-25-17(14-8-4-2-5-9-14)21-22-19(25)26-18(16)24(23-13)15-10-6-3-7-11-15/h2-12H,1H3 # SMILES : Cc1nn(c2c1cnn1c(s2)nnc1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: RAPGAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.47820231 25.48609352 25.94622561 C 18.47731047 26.64655776 24.42751789 H 17.80092226 25.83617531 24.15856118 C 18.37456586 27.88675025 23.79758736 H 17.62295712 28.04575303 23.02520809 C 19.23202062 28.92660865 24.16585405 H 19.15271534 29.89864029 23.68014916 C 20.20102987 28.72807505 25.14546586 S 22.11515444 24.73792860 26.01825588 N 24.39814469 24.05470403 24.79100331 N 25.71916954 23.79686218 25.05673684 N 24.78109190 24.51999571 26.92936835 C 23.84607043 24.49326102 25.90107456 C 25.95094236 24.06430326 26.33481249 C 27.26268361 23.91200579 26.96398922 C 28.14967829 22.98561521 26.38413047 H 27.81577182 22.41271763 25.52086629 C 29.42691972 22.81105613 26.90585422 H 30.10072464 22.08669939 26.44851686 N 24.69962047 24.77590594 28.28638184 C 29.84369477 23.55543636 28.01268974 C 28.97245107 24.48030654 28.58885356 H 29.29254208 25.07097413 29.44715502 C 27.69083411 24.66247357 28.07154188 N 21.30132106 27.28680653 26.75690963 N 21.52398463 28.27335664 27.68022026 C 22.12173693 26.21586965 26.95650251 C 20.30298975 27.47813776 25.76306928 H 20.88061360 29.52419262 25.44145710 H 27.02369809 25.38976083 28.52573862 C 23.88110398 25.67589759 28.73100957 H 23.99127701 25.82277650 29.81077989 C 22.90785170 26.51205665 28.07448472 C 22.48093913 27.81264358 28.48056040 C 22.98068698 28.63835920 29.61702157 H 24.04291082 28.89005365 29.49176723 H 22.88020501 28.10654456 30.57399808 H 22.40632891 29.56896048 29.67666330 H 30.84405991 23.41598829 28.42228843 NAME = C18H20N2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H20N2/c1-3-5-7-15-9-11-19-17(13-15)18-14-16(8-6-4-2)10-12-20-18/h3-4,9-14H,1-2,5-8H2 # SMILES : C=CCCc1ccnc(c1)c1nccc(c1)CCC=C # Smarts: Unknown # Reference code: RASWEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.19314519 15.51023073 17.45744403 C 10.16896760 15.18949033 18.92804142 C 11.15431992 15.67207933 19.79140427 C 9.18684362 14.35773250 19.47905509 C 9.23813751 14.05822037 20.84031090 C 11.11472721 14.83179002 15.19852844 C 11.05503981 14.50250693 16.65892057 C 10.65782988 14.05201111 14.21590793 H 8.38704902 13.95062482 18.85877499 H 9.17088600 15.50193830 17.05231130 H 12.07237720 14.50675874 17.08471994 H 10.72476925 14.35073981 13.17004187 H 10.65714977 13.48661594 16.80219070 H 10.20432300 13.08041189 14.42300607 N 10.17910236 14.51833115 21.66931270 H 8.47763541 13.41415119 21.28999667 H 11.95023470 16.32743433 19.43925524 H 10.59116316 16.52491084 17.30620204 H 11.56029331 15.79959493 14.94307066 H 11.34906577 14.81936647 23.78729604 H 12.70813664 14.62188990 25.92034957 H 11.73900966 15.34720600 28.28348240 N 13.12019862 16.62846936 21.55723883 H 14.82166576 17.73264896 21.93655504 C 12.17021761 15.82826973 22.07970101 C 13.10615535 15.63656970 25.76910768 C 13.13033292 15.95731029 24.29851029 C 12.14498075 15.47472134 23.43514721 C 14.11245691 16.78906819 23.74749665 C 14.06116337 17.08858010 22.38624076 C 12.18457340 16.31501105 28.02802481 C 12.24426180 16.64429350 26.56763234 C 12.64148960 17.09478253 29.01064363 H 14.91225138 17.19617588 24.36777688 H 14.12841461 15.64486146 26.17424021 H 11.22692376 16.64004259 26.14183409 H 12.57453675 16.79605919 30.05651099 H 12.64215248 17.66018433 26.42436166 H 13.09498513 18.06638523 28.80354590 NAME = C20H24N2O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H24N2O3/c1-11(23)20-10-22-8-7-19-12-5-3-4-6-14(12)21(2)17(19)15(22)9-13(20)16(19)18(24)25-20/h3-6,11,13,15-17,23H,7-10H2,1-2H3/t11-,13-,15+,16+,17+,19+,20+/m1/s1 # SMILES : O=C1O[C@]2([C@H]3[C@@H]1[C@]14CCN(C2)[C@@H](C3)[C@@H]4N(c2c1cccc2)C)[C@H](O)C # Smarts: Unknown # Reference code: RAUCUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.17414801 22.88823758 17.87112328 C 25.12661826 21.52966632 17.69719715 H 25.63541348 20.70263006 17.18725010 H 27.44256810 21.72177890 16.05652457 H 24.62933133 22.15956159 16.93222803 H 24.35759864 21.09141149 18.34453285 O 26.79463181 25.42625913 22.82968019 N 26.07434400 22.27175344 18.50445446 N 25.21118479 22.65752398 21.78825296 C 27.63650019 23.98697128 18.63257385 C 26.81417920 24.00028454 19.90354461 C 25.53835034 23.33695823 19.37004519 C 26.39821590 25.38314490 20.50391684 C 25.02456166 25.42320683 21.22946503 C 23.92708734 24.47368519 20.73732768 C 24.55456158 23.08729323 20.53330920 C 26.51906794 22.05981142 21.56557772 C 27.52119602 23.01888016 20.91138690 C 25.11883977 23.56096679 22.93356506 C 25.38153823 25.07140551 22.69059709 H 25.03634534 24.06371947 18.69341787 H 23.48247689 24.82255644 19.79656250 H 23.78262601 22.35115907 20.24287003 H 26.37970777 21.18336407 20.91536658 H 24.10692077 23.48020058 23.36717758 H 23.10887675 24.44363290 21.47161082 H 26.90067148 21.68765262 22.52702126 H 25.81014295 23.19176886 23.70165602 H 24.66676127 24.59474964 25.43866636 O 24.85342927 27.34029897 23.45038719 C 27.35234686 25.76986062 21.62065497 C 24.63175717 25.95450314 23.71946994 C 24.96482754 25.61757633 25.17264556 H 26.44842819 26.13100657 19.70351866 H 24.43274062 26.30919028 25.83660052 H 26.04336973 25.71582544 25.35707407 H 24.67123824 26.46257237 21.20897106 H 23.55317790 25.80779254 23.54699125 H 25.79737315 27.51234866 23.61033107 C 28.72718461 24.73276075 18.21895874 C 29.35667279 24.39503663 17.00994064 C 28.89414409 23.31687618 16.25514847 H 29.38729808 23.06740392 15.31542921 H 30.20740573 24.97822555 16.65963877 H 29.08847501 25.56367026 18.82601398 H 28.27797235 22.44144127 20.36632066 H 28.07154026 23.58945467 21.66949622 O 28.45733814 26.24846182 21.54833575 NAME = C19H15N7:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H15N7/c1-2-6-14(7-3-1)10-11-15-13-25(23-20-15)18-12-19-21-22-24-26(19)17-9-5-4-8-16(17)18/h1-9,12-13H,10-11H2 # SMILES : c1ccc(cc1)CCc1nnn(c1)c1cc2nnnn2c2c1cccc2 # Smarts: Unknown # Reference code: RAVTIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 45.69939934 40.90663974 46.35428877 N 44.39840424 40.55802132 46.25521130 N 43.60407071 41.40731109 46.85078982 C 44.04462631 43.48379646 48.10215970 C 42.70064999 43.73642238 48.40032224 H 41.94020119 43.05057394 48.03379954 C 45.08792417 44.34309442 48.54600919 C 46.45544276 44.01249343 48.19863040 C 46.76506266 42.89377748 47.47096599 H 47.78607274 42.65401628 47.18553790 C 45.71211912 42.04420101 47.05681225 C 48.69322950 44.46886840 49.21593767 H 48.90605135 43.44173656 49.48347430 N 44.41933708 42.36544641 47.37001034 C 42.38048662 44.85051173 49.15906113 C 43.39062403 45.70782535 49.62480572 H 43.12904387 46.57828386 50.22474535 C 44.71956345 45.46166470 49.32499865 H 45.49383913 46.14327467 49.66699118 C 49.40899098 45.63782746 49.36253600 C 50.74684347 45.88078040 49.97564072 H 51.32255884 46.55035771 49.32009227 H 51.30671237 44.93703107 50.03696477 C 50.65001781 46.51715111 51.38332775 H 50.06831551 47.44667802 51.30538315 H 50.08461713 45.84066732 52.04157629 C 52.00796229 46.79941110 51.97426532 C 52.66901202 48.00551820 51.70408560 H 52.17412248 48.76077120 51.09054236 C 52.65922880 45.84661068 52.76881096 H 52.15642962 44.90403244 52.99468695 N 47.51389780 44.84508810 48.64078194 N 47.50626359 46.20141182 48.42912497 N 48.64051811 46.66202642 48.86682398 C 53.94404218 48.25326390 52.21304115 H 54.43955685 49.19975963 51.99595937 C 54.58179648 47.29483222 53.00296997 H 55.57644821 47.48845032 53.40412619 C 53.93453672 46.08971564 53.28053149 H 54.42222551 45.33786069 53.90135781 NAME = C19H17N3O3(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H17N3O3/c1-19(2,3)25-18(23)22-15-5-8-16(9-6-15)24-17-7-4-13(11-20)14(10-17)12-21/h4-10H,1-3H3,(H,22,23) # SMILES : N#Cc1cc(ccc1C#N)Oc1ccc(cc1)NC(=O)OC(C)(C)C # Smarts: Unknown # Reference code: RAWCAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.18211088 36.73005918 38.62588204 O 37.00512717 37.74686676 41.95733857 O 36.71305756 36.85988959 44.06887993 N 38.37692807 36.09963795 42.83307262 H 38.48886029 35.55041153 43.67800347 C 39.25781847 36.52559667 40.56457664 H 38.48676634 37.26627036 40.37656417 C 39.29258901 35.86115728 41.80257284 C 40.28944473 34.89675599 42.03441734 H 40.32043594 34.36977436 42.98938678 C 37.31983539 36.99111265 42.85904506 C 35.52696885 37.68373067 44.41488749 C 35.20206657 37.19933737 45.82765781 H 36.04650668 37.37976467 46.50497008 H 34.32699119 37.73581785 46.21565073 H 34.97763781 36.12510395 45.82892329 C 35.90336272 39.16667343 44.42128068 H 36.13483264 39.52745336 43.41423517 H 35.06320225 39.75294684 44.81687093 H 36.77180780 39.33961693 45.07044472 C 34.37631003 37.37341684 43.45547098 H 34.17846513 36.29375499 43.42961896 H 33.46518355 37.87605773 43.80659320 H 34.59429678 37.71920148 42.44020376 H 42.00385987 33.84928446 41.23714482 O 42.09695680 34.92333678 38.83037815 N 46.86888335 35.11668628 35.55981349 N 47.94413740 38.22585405 38.05915676 C 43.25882639 35.62832017 38.72296795 C 44.11295395 35.23489941 37.68634993 H 43.82122436 34.41498265 37.03360190 C 45.32925782 35.89205558 37.49508523 C 45.70444428 36.96121598 38.34962903 C 44.83052645 37.33665976 39.38021846 H 45.11500700 38.15669899 40.03714026 C 43.61934502 36.68360609 39.57276401 C 46.18576729 35.47387503 36.43229444 C 46.93949735 37.64753176 38.17712736 C 41.18973049 35.27128953 39.84042539 H 42.95433798 36.98992406 40.37732696 C 41.23529687 34.60004937 41.05946239 NAME = C17H17BrO5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H17BrO5/c1-10-17(21,15-13(19)3-2-4-14(15)23-10)16(20)22-9-11-5-7-12(18)8-6-11/h5-8,10,21H,2-4,9H2,1H3/t10-,17+/m1/s1 # SMILES : Brc1ccc(cc1)COC(=O)[C@]1(O)[C@@H](C)OC2=C1C(=O)CCC2 # Smarts: Unknown # Reference code: RAXVOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.97914295 17.34523396 27.23617577 H 20.58884856 18.94469561 27.91357599 C 20.25696702 17.44647473 31.62860815 H 19.67205021 18.83788601 30.09690620 H 19.56456200 17.84155186 32.36930723 O 22.31210572 18.22620796 25.50460145 O 25.11415267 19.16277245 27.56845495 O 22.61859294 18.51133682 27.74046746 O 24.37897119 15.77631501 27.34799570 C 27.26691190 15.59122669 25.07770031 H 27.79312644 14.80747611 24.51610249 H 27.94526446 15.91375034 25.88230136 C 21.20876156 17.49479499 29.39186362 C 21.10098564 16.38529837 31.94559705 C 25.98401135 15.02556748 25.70225053 H 25.34629161 14.57246669 24.92272647 H 26.20492911 14.23031298 26.42548154 C 25.23684843 17.41114415 25.87566990 C 26.98998316 16.79189880 24.15826112 H 27.91465631 17.32047582 23.88632078 H 26.52952947 16.46453287 23.20968900 C 25.12910439 16.07605005 26.41343252 C 26.05568520 17.72777114 24.83523353 C 23.02799809 18.45495154 26.45628814 C 24.55008585 18.67583159 26.35626345 C 22.00064496 15.87002513 31.01139790 H 22.65507054 15.04192096 31.27683810 C 21.25313487 18.07536960 28.00984109 C 22.04822391 16.42457866 29.73440179 H 22.75538867 16.03294222 29.00104306 Br 21.02960546 15.62466839 33.69357736 H 24.60973402 18.75591162 28.29410378 O 25.98647394 19.00079598 24.42759284 C 24.87868209 19.64030262 25.17489717 H 24.02673143 19.62372920 24.48128894 C 25.27631499 21.04626686 25.54864136 H 26.13064464 21.04759223 26.23374210 H 24.43807630 21.54667842 26.04994378 H 25.52893427 21.61575446 24.64596686 NAME = C17H19BrO4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H19BrO4/c1-21-16(19)15-10-13(11-5-7-12(18)8-6-11)14-4-2-3-9-17(14,20)22-15/h5-8,10,13-14,20H,2-4,9H2,1H3/t13-,14-,17+/m1/s1 # SMILES : COC(=O)C1=C[C@H](c2ccc(cc2)Br)[C@@H]2[C@](O1)(O)CCCC2 # Smarts: Unknown # Reference code: RAZLEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 44.95438289 37.72648148 36.99094205 C 46.51120311 39.55675672 38.54852379 H 45.58667686 40.12615129 38.62443585 C 50.04408533 38.04144149 41.68649631 H 49.17196620 37.55657803 41.22526288 H 50.93806031 37.54761117 41.27397768 C 50.06678980 39.52275914 41.29321080 H 50.98226983 39.19420914 39.36983292 C 48.87721965 39.29338074 39.06814828 C 48.87840882 38.09960104 38.33836425 H 49.80224553 37.52565546 38.25118505 C 47.72137868 37.62428631 37.71913139 H 47.73684028 36.69421613 37.15404303 C 51.15937892 38.60338605 43.89655656 H 52.11544804 38.13574765 43.61407998 H 51.07662374 38.51408815 44.98907595 C 50.00646852 37.86282397 43.20867384 H 50.03806482 36.79314962 43.46165126 H 49.04570690 38.24381737 43.59514977 C 51.22632067 40.25532465 41.98502153 H 49.14606708 39.99807046 41.67273221 C 50.13204328 39.77614450 39.76925213 C 50.39744280 41.23305775 39.51998278 H 50.21521812 41.64447188 38.53019989 C 50.85154398 42.06104639 40.47973311 C 47.67814661 40.01333715 39.15895060 H 47.65542298 40.95460049 39.71065732 C 51.11622180 43.51597161 40.27887818 C 50.95083771 45.32966214 38.78363557 H 50.43424921 45.96603698 39.51310343 H 50.56152830 45.50454741 37.77683224 H 52.02610932 45.54520845 38.82405146 O 52.42966938 39.75899888 41.42325183 H 53.16384501 40.22052404 41.86143957 O 51.15064668 41.68115460 41.75845508 O 50.69968110 43.93855739 39.05413367 O 51.63723405 44.23900372 41.10356490 C 51.18154460 40.08371950 43.50294056 H 50.28218732 40.59611473 43.87619892 H 52.04440666 40.60935706 43.94117745 NAME = C12H19NO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H19NO2/c14-11-12(15)6-2-1-4-9(12)8-10-5-3-7-13(10)11/h9-10,15H,1-8H2/t9-,10+,12-/m1/s1 # SMILES : O=C1N2CCC[C@H]2C[C@@H]2[C@]1(O)CCCC2 # Smarts: Unknown # Reference code: WEYYOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.43183079 26.71719766 22.72751171 H 13.62305526 27.41332271 22.47289256 H 14.23095515 26.31244884 23.73142234 C 14.60225394 25.58152131 21.70807004 H 14.48771710 25.97248071 20.68679434 O 18.56104767 25.02030389 23.07317124 C 16.04143816 25.09085570 21.93618124 H 16.09677662 24.23458997 22.62456181 H 16.54667886 24.78963499 21.00834383 O 18.34316326 26.79410159 25.34910644 H 18.69552391 25.88672526 25.35445456 N 16.71766673 26.24114087 22.55487870 C 17.93555325 26.08715635 23.13163493 C 18.48635873 27.25154964 23.98110117 C 19.96470312 27.52761157 23.66607967 H 20.53042013 26.58979152 23.75446689 H 20.04647019 27.84419999 22.61264292 C 20.52548767 28.61124074 24.59584654 H 21.56607229 28.83432356 24.31834708 H 20.55129804 28.21754185 25.62293829 C 19.68323700 29.89434173 24.56638322 H 20.06492610 30.61349528 25.30601860 H 19.79150194 30.37833718 23.57993744 C 18.19558405 29.61248333 24.81929680 H 17.60792816 30.53619176 24.70236171 H 18.04413557 29.26435931 25.85207380 C 17.67759870 28.55124295 23.84227471 H 17.87979802 28.92635498 22.82094162 C 16.18406230 28.24092785 23.92221095 H 15.95962206 27.70544397 24.85715448 H 15.58863959 29.16585641 23.91407783 C 15.80574199 27.39248055 22.71847101 H 15.87992271 28.02628197 21.81183801 NAME = C19H16ClF3O6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H16ClF3O6/c1-3-27-17(25)15-13(10-4-6-11(20)7-5-10)14-12(8-9(2)28-16(14)24)29-18(15,26)19(21,22)23/h4-8,13,15,26H,3H2,1-2H3/t13-,15-,18+/m1/s1 # SMILES : CCOC(=O)[C@H]1[C@H](c2ccc(cc2)Cl)c2c(O[C@]1(O)C(F)(F)F)cc(oc2=O)C # Smarts: Unknown # Reference code: REBNIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.92640729 21.42476901 21.22381270 H 21.79964583 21.62370286 21.27540147 C 22.62866885 21.37780053 21.95351411 H 22.45718119 20.38565049 22.38346258 H 22.61862148 22.12388908 22.76052502 O 25.40097664 23.99767777 19.37774397 O 26.80826120 19.52075120 20.24707892 O 27.40633772 19.46229995 17.98776714 O 30.95504754 21.14023507 19.35724871 O 29.85540303 21.24000092 17.36385468 F 29.20423126 18.44138352 20.94664167 F 28.04380527 17.22475945 19.54137678 F 29.83606736 18.27053539 18.86234162 C 24.80138360 20.39409013 21.08613163 H 24.59348987 19.41501959 21.50771834 C 26.00871733 20.62086211 20.36677688 C 26.32558919 21.84931713 19.83983565 C 25.34730807 22.90809835 19.90079592 C 27.63221752 22.10558727 19.13374455 H 27.46526756 22.12184318 18.04527965 C 28.61194940 20.94139318 19.43691499 H 28.92828862 21.00110695 20.48582127 C 27.88281403 19.59951634 19.28398508 C 28.30315351 23.41473857 19.52280039 H 28.59088707 24.04740232 17.48522874 C 28.53521063 23.73888635 20.86420026 C 28.76455832 18.37114710 19.67494591 C 29.85915351 21.10477619 18.56738470 C 32.21961053 21.43298817 18.69459673 H 32.20447180 20.97875875 17.69612898 H 32.96744197 20.92686836 19.31608292 C 32.45668794 22.93079628 18.63044349 H 33.45853858 23.12855557 18.22541916 H 32.39302299 23.38259321 19.62850243 H 31.72162144 23.42049916 17.98133541 H 26.96245012 18.59919502 17.91232627 H 28.16817255 23.08288456 21.65554383 Cl 30.55590048 27.19263491 20.63769304 C 28.76727636 24.28568700 18.53400690 C 29.45684877 25.45036466 18.86594873 H 29.81510549 26.12544962 18.09103608 C 29.68391252 25.74547713 20.20882520 C 29.22108154 24.89845395 21.21606390 H 29.39647754 25.14801263 22.26081413 NAME = C30H18:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C30H18/c1-2-9-19(10-3-1)21-15-8-16-24-22-13-4-5-14-23(22)29-25-17-6-11-20-12-7-18-26(27(20)25)30(29)28(21)24/h1-18H # SMILES : [CH]1C=C[C](C=C1)C1=CC=CC2=C3C=CC=C[C]3C3=C([C]12)c1cccc2c1c3ccc2 # Smarts: Unknown # Reference code: REBWIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 19, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.44504869 30.84462594 23.86178393 H 13.26570797 29.84673388 23.45947279 C 13.88811067 31.00370141 25.16274899 H 14.05273148 30.12159527 25.78172116 C 13.07013940 34.44045552 21.60776876 H 13.01977967 35.33999744 21.00191840 C 12.82660833 33.19185836 20.98031869 H 12.58243342 33.18957906 19.91792257 C 12.88893370 31.99137260 21.66467730 C 9.61882705 36.41133751 20.71786891 H 8.73152780 36.07615375 20.18121650 C 10.62486275 37.10964802 20.04727379 H 10.52796819 37.31954192 18.98184233 C 11.76236646 37.53140341 20.73370462 H 12.55555382 38.05291145 20.19673974 C 15.04259427 35.00221120 27.45673439 H 14.73531489 33.97962918 27.65274791 C 15.07268254 36.96605383 25.99327002 C 14.62818853 37.64345649 24.78373800 C 14.95833908 38.99467532 24.54548811 H 15.63639296 39.51368409 25.21855710 C 14.42619395 39.68871077 23.47688755 H 14.69907652 40.72997778 23.30757435 C 13.46394772 39.07429184 22.66881386 H 12.92805018 39.66402313 21.92532224 C 13.11078902 37.73888180 22.84687673 C 13.79778694 36.95622349 23.83474719 C 13.72575492 35.52134938 23.94909951 C 13.35860058 34.48059983 22.96334085 C 13.24715931 31.98729410 23.04008915 C 13.47440984 33.23849007 23.63593627 C 14.16232093 32.27914427 25.72159726 H 14.55414692 32.31612081 26.73522732 C 13.94488362 33.41948069 24.96055609 C 14.13510086 34.87210018 25.12719097 C 14.73054189 35.59493848 26.20971091 C 11.92385421 37.25509790 22.10231625 C 10.89374230 36.56988679 22.76786013 H 10.99235143 36.36433569 23.83329734 C 9.75620214 36.15064543 22.08266655 H 8.97135447 35.61673461 22.61841933 C 15.71339415 35.70097668 28.44144745 H 15.93781564 35.22150043 29.39409819 C 16.09932569 37.03125931 28.21034574 H 16.63410821 37.58920169 28.97866132 C 15.77635357 37.64488586 27.01366390 H 16.05571281 38.68739512 26.87925975 NAME = C12H21Cl4N7OP4S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C12H21Cl4N7OP4S/c13-25(14)17-26(15,16)19-27(18-25)20-8-4-10-22(20)28(29,23-11-5-9-21(23)27)24-12-6-2-1-3-7-12/h1-3,6-7,25-28H,4-5,8-11H2 # SMILES : ClP1(Cl)[N]P(Cl)(Cl)[N][P@@]2([N]1)N1CCCN1[P@@](N1N2CCC1)([S])Oc1ccccc1 # Smarts: Unknown # Reference code: REBXOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 208, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.27494583 39.29783656 36.17548257 P 28.40309694 44.76537932 34.59293292 P 25.62043101 42.43045250 39.46682642 S 25.81709142 40.99390653 40.74441841 Cl 28.48104557 46.80063964 34.49599139 Cl 27.69989509 44.30721893 32.74281232 N 25.47268435 42.20768840 37.76699335 N 26.92375416 43.46994766 39.45638658 N 27.14759413 44.26538794 38.29559868 N 26.75949521 42.04231224 37.16623596 N 27.32950333 44.33971155 35.67450442 O 24.24225384 43.30032043 39.59338499 C 23.85298559 43.83061147 40.82551397 C 24.31415658 45.09582358 41.18863577 C 22.54558729 43.69288829 42.83638203 C 22.97063131 43.12055359 41.63717261 C 26.90816352 40.72454426 36.52342373 C 25.62626433 39.99004010 36.94879479 C 24.63558152 41.13473413 37.21859791 H 27.81887727 40.22350121 36.87419143 H 26.96552520 40.83862114 35.43017527 H 23.85326048 40.87124525 37.93966492 H 24.16042848 41.49357166 36.29314029 H 24.99117669 45.62749399 40.52190716 H 22.63756428 42.13184435 41.32782691 C 23.88315828 45.65601290 42.39173247 C 23.00054072 44.95689998 43.21739679 H 24.23499333 46.64629552 42.68064963 H 22.66460339 45.39833584 44.15508279 H 21.85631218 43.14397708 43.47762462 P 27.68506142 43.39315832 36.93559517 P 30.30571916 43.29822745 35.92647127 Cl 31.84015398 44.20020666 36.92689065 Cl 31.23672335 41.64851166 35.18849954 N 29.21159648 42.84411052 36.97892656 N 29.90917954 44.22955107 34.68959919 C 28.10757759 43.49921632 40.33699285 C 28.84196610 44.78961281 39.89345464 C 27.95081417 45.39405216 38.78235808 H 28.73608887 42.60983040 40.18890803 H 27.77931538 43.52768839 41.38125130 H 29.83259084 44.54018002 39.49739919 H 28.97208714 45.49226254 40.72436220 H 28.52039874 45.83694641 37.95615193 H 27.26962854 46.15986817 39.17901148 NAME = C12H7BrClI:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12H7BrClI/c13-9-5-2-1-4-8(9)12-10(14)6-3-7-11(12)15/h1-7H # SMILES : Brc1ccccc1c1c(Cl)cccc1I # Smarts: Unknown # Reference code: RECSAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.68584960 49.26521624 26.89361950 H 32.17445618 48.51668768 26.29158258 C 34.07719967 49.35206363 26.89382688 H 34.65689216 48.66078656 26.28264032 C 34.71884349 50.31802188 27.66975632 H 35.80573438 50.38976108 27.67119136 C 33.96497601 51.19352828 28.44605197 H 34.45553699 51.95046003 29.05767008 C 32.56420769 51.12478498 28.46783510 C 31.79576604 52.07537199 29.31428973 H 30.35336126 55.18096681 29.13951193 C 31.37036842 53.31670309 28.80475978 Cl 31.72263810 53.72958630 27.15159284 Br 30.04383810 50.00474818 27.65468006 C 31.48056990 51.80302561 30.65715339 C 30.77470590 52.70813962 31.45032368 H 30.54451711 52.46390591 32.48503167 C 30.36851162 53.92366386 30.90307709 H 29.81626505 54.63482321 31.51675922 C 30.66411576 54.23559818 29.57906513 I 32.06297798 49.97192116 31.53065969 NAME = C18H18N4(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18N4/c1-14(17-8-4-15(12-19)5-9-17)21-20-13-16-6-10-18(11-7-16)22(2)3/h4-11,13H,1-3H3/b20-13+,21-14+ # SMILES : N#Cc1ccc(cc1)/C(=N/[N][CH]c1ccc(cc1)N(C)C)/C # Smarts: Unknown # Reference code: REFGIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 71.22658301 65.83041802 75.31379088 C 68.80110343 66.21888716 75.18420404 H 71.10201214 64.93222917 74.71071860 C 74.00240645 67.76769559 77.00662970 C 72.65961949 67.37095122 76.53935631 C 72.48142989 66.21010457 75.75739070 C 70.09536851 66.60582114 75.63982602 C 70.25615667 67.76377608 76.41762137 C 71.52076774 68.13539049 76.85760097 H 73.35989784 65.61776728 75.51026433 C 74.16664557 69.00984542 77.83696555 H 73.80968156 69.89676731 77.29351937 H 73.58309625 68.94187964 78.76664175 H 69.38462255 68.36509228 76.67135276 H 71.61896351 69.03719279 77.45901437 N 82.66005326 67.07308218 77.90395657 N 76.23304294 67.35589785 77.08707162 N 74.98435826 66.98417090 76.65247731 C 83.14043526 68.20567889 78.67501670 C 83.61467007 66.10065840 77.40412612 C 81.32442723 66.94604605 77.61169418 C 80.83819662 65.86221784 76.83721013 C 79.48765725 65.74625934 76.55464030 C 78.54725935 66.68759842 77.01582154 C 79.03235952 67.76714185 77.78471847 C 80.37558336 67.89825919 78.07599206 C 77.15204177 66.52299080 76.69343766 H 82.68500805 68.24057945 79.67768305 H 84.22315606 68.11708565 78.80182342 H 84.61465365 66.36632741 77.75858594 H 83.64003016 66.07567525 76.30196183 H 83.38762986 65.08432123 77.76411945 H 79.14212547 64.90135984 75.95641030 H 81.52223416 65.10857849 76.45503352 H 76.86203534 65.65063943 76.08661551 H 82.93515454 69.16480840 78.17163767 H 80.70186437 68.74794783 78.67114979 H 78.32167516 68.50713131 78.15044905 H 75.22131644 69.14582044 78.08751827 NAME = C12H12O4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12O4/c13-9(14)6-8-10(11(8)12(15)16)7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,13,14)(H,15,16)/t8-,10+,11+/m1/s1 # SMILES : OC(=O)C[C@@H]1[C@@H]([C@H]1C(=O)O)c1ccccc1 # Smarts: Unknown # Reference code: QOQRET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.62212681 34.18291336 27.31270250 C 30.51687636 35.32862811 26.46026621 H 30.05961972 35.25899682 25.46038757 H 31.10803285 34.40585193 26.56335047 C 29.40349867 35.28931803 27.48570761 C 34.32906877 34.49775182 26.23669592 H 34.56717221 34.72924822 27.27519626 C 34.90871235 33.38400926 25.62537284 H 35.59004055 32.75014881 26.19308701 C 34.62140461 33.08501020 24.29364910 H 35.07308782 32.21557769 23.81648221 C 33.75254156 33.90915110 23.57435447 H 33.52335419 33.68476235 22.53250081 O 32.60938794 38.98089824 27.85879666 O 29.19960003 36.10596396 28.35705094 C 32.48202485 36.59243204 27.61978294 H 32.62203022 35.68916223 28.21031097 C 31.38023730 36.55655154 26.57054834 H 30.86648424 37.50862652 26.43647696 C 32.82162831 36.53651847 26.13945126 H 33.17190370 37.49168845 25.74146237 C 32.70622815 37.86746691 28.33856713 C 33.45206667 35.32754999 25.52802694 C 33.17429872 35.01925993 24.18700389 H 32.49430997 35.66038093 23.62384683 O 33.04786725 37.65310211 29.64188529 H 33.15957606 38.54074374 30.03428571 NAME = C16H24O2S2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C16H24O2S2/c1-15(2,3)11-9-8-10-12(16(4,5)6)13(11)18-14(19-7)20-17/h8-10H,1-7H3 # SMILES : CS[C](Oc1c(cccc1C(C)(C)C)C(C)(C)C)[S]=O # Smarts: Unknown # Reference code: REHJUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.92324847 44.06429592 32.62205103 H 34.40846578 43.79911474 31.68456788 H 34.15018054 44.57911776 34.85540681 H 34.72747519 48.29052262 32.47002398 C 34.43377595 45.60142628 32.95947644 C 33.35508979 46.59638079 33.43332224 H 33.75229015 47.33592133 34.14206702 H 32.56601081 46.03800938 33.95394284 H 32.88367108 47.13137958 32.59788637 H 33.26210376 45.05982211 31.18960856 C 34.98816196 44.91578948 34.22883917 H 35.59476253 45.61252013 34.82148355 S 37.86201579 42.24540107 33.04318972 O 36.70624006 44.25091433 31.73570050 C 37.65710726 43.92676618 32.63707451 C 36.58345658 41.48424349 32.00118118 H 36.67784008 40.40843355 32.18805536 H 36.75803129 41.68570467 30.93979142 H 35.58109465 41.81514583 32.29222880 C 38.40505566 44.00038382 29.54498904 H 37.39625654 43.61649056 29.34834798 H 38.78707053 43.54535547 30.46508359 H 39.05441535 43.65932666 28.72692841 H 35.60506266 44.03854069 34.01275798 O 39.54125081 44.20722980 34.36847270 S 38.66132162 45.01784078 33.44086577 C 36.57361597 45.63962405 31.46405898 C 37.43892092 46.23796559 30.52889050 C 37.33979287 47.63684979 30.42661788 H 38.01116447 48.16770692 29.75412315 C 36.40858635 48.36290536 31.15003117 H 36.37116454 49.44791294 31.05496136 C 35.49005547 47.70566025 31.96371264 C 35.53049987 46.31904572 32.13876346 C 38.44359252 45.54086343 29.57604647 C 39.88116980 45.97562294 29.93792255 H 40.00495296 47.06532509 29.89236993 H 40.59697870 45.52669200 29.23481301 H 40.14638107 45.64828274 30.95097235 C 38.11325784 46.00327582 28.13377794 H 38.20662562 47.08736973 28.00091031 H 37.08909486 45.71806781 27.85682280 H 38.80395261 45.52285052 27.42717967 NAME = C17H11NO3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C17H11NO3/c1-21-14-8-4-6-11-15(14)16-12(17(11)19)9-10-5-2-3-7-13(10)18(16)20/h2-9H,1H3 # SMILES : COc1cccc2c1c1c(C2=O)cc2c([n+]1[O-])cccc2 # Smarts: Unknown # Reference code: WINRAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.33816915 28.79222476 51.23018715 H 41.05708508 29.26986840 51.08245908 H 40.23222395 29.34858715 52.68014152 C 36.73212640 35.16237407 49.24472236 C 35.64883866 35.83622787 48.63267740 H 35.57605383 36.91733162 48.75401809 C 34.70437440 35.14493202 47.89780046 H 33.87524070 35.67937376 47.43515836 C 34.81415433 33.74990254 47.74362552 H 34.06686429 33.20785074 47.16487221 C 35.86740802 33.05775312 48.31870188 H 35.98963376 31.98281304 48.20942758 C 36.82072259 33.75214793 49.07344478 C 40.37993539 31.85646185 51.57428440 O 39.61844945 30.78246463 51.27633700 C 41.59469902 31.76382852 52.28433050 H 41.98491584 30.78219200 52.54312351 C 41.80833834 34.17167974 52.42769211 C 40.63311466 34.26769001 51.69623409 C 39.90394170 35.51574350 51.34305430 O 40.20657581 36.66546826 51.62667032 C 38.70980691 35.06728558 50.56554517 C 37.73603463 35.83408942 49.99306618 H 37.73617314 36.91834997 50.10276971 N 37.89742782 32.99336152 49.63763306 O 37.99366590 31.76359863 49.33755930 C 38.76618599 33.64866454 50.45081053 C 39.92002710 33.14254550 51.20785188 C 42.30065242 32.89528656 52.69627500 H 43.22948875 32.76646613 53.25151205 H 42.31207005 35.07403961 52.77103546 NAME = C14H12N2O3(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H12N2O3/c1-10-6-2-4-8-12(10)15-14(17)11-7-3-5-9-13(11)16(18)19/h2-9H,1H3,(H,15,17) # SMILES : Cc1ccccc1NC(=O)c1ccccc1N(=O)=O # Smarts: Unknown # Reference code: WIPFUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.49860543 24.01736521 23.76858472 C 29.93999581 23.58589643 25.22018221 H 30.01778968 22.50481242 25.11461573 C 29.01710650 24.14532401 26.10543625 H 28.36375133 23.50132524 26.69341665 C 29.48325308 27.87846904 25.55885929 O 28.83484350 28.42170958 24.67434064 N 31.61463495 26.64108084 23.85809873 O 32.10171754 26.16322650 22.83373443 C 29.74708727 26.38566252 25.49742102 C 30.67016771 25.79612921 24.62508129 H 28.53349304 32.83152937 26.30575768 C 29.14156089 30.77591583 26.40850093 H 28.63083123 30.48547978 25.49566107 N 29.93877075 28.46598886 26.71142081 H 30.51564058 27.86539452 27.29027097 C 28.91856651 25.53104404 26.23469760 H 28.17586420 25.96704163 26.90300425 C 29.86488395 29.81090702 27.12443068 C 30.54967368 30.16123899 28.31175732 C 30.48026638 31.48694088 28.74577271 H 31.00716874 31.76424583 29.66008749 C 29.76225797 32.45270282 28.04038413 H 29.72708565 33.47972476 28.40208381 C 29.09628649 32.08930279 26.87135345 C 31.33974188 29.14316785 29.09123446 H 30.71114889 28.31377256 29.45500776 H 31.79921071 29.60610293 29.97177080 O 31.86676298 27.75898738 24.31121372 H 32.15639082 28.70474661 28.49482044 NAME = C17H22O4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H22O4/c1-9(18)17-8-10-14(2,3)7-6-11-15(10,4)12(13(19)20-11)16(17,5)21-17/h8,11-12H,6-7H2,1-5H3/t11-,12-,15+,16+,17+/m0/s1 # SMILES : O=C1O[C@@H]2[C@@]3([C@H]1[C@@]1(C)O[C@]1(C=C3C(CC2)(C)C)C(=O)C)C # Smarts: Unknown # Reference code: RENDAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.41386943 35.22332158 26.72332727 H 18.61820086 33.44450406 26.67134317 C 19.61678293 31.01562692 32.25491529 C 20.42201894 31.22553994 33.56160916 C 21.91293323 30.94330092 33.41525584 C 22.53615101 31.77159259 32.31101920 C 21.80506605 31.74815552 30.94393203 C 20.28273181 31.81364268 31.12633441 C 18.17704671 31.48484304 32.52364970 C 19.54957886 29.51044957 31.89692965 C 22.26349474 30.54133394 30.10534283 H 19.99515611 30.58600548 34.34870679 H 23.58877740 31.47595108 32.15996529 H 22.44156762 31.15449760 34.35566705 H 22.09742070 29.88130809 33.19279064 H 17.78293164 30.95660049 33.40281546 H 17.50299601 31.26340315 31.68527206 H 18.97039029 28.97360130 32.66180027 H 20.53445785 29.03371893 31.83778652 H 19.05326134 29.36709410 30.92833475 H 23.33878849 30.62318835 29.88853532 H 21.72367264 30.50836718 29.15469198 H 22.10101547 29.59257492 30.62975044 H 20.04411915 34.45558330 26.56892538 O 22.54202979 33.17213953 32.71793438 O 22.40560732 35.18187400 31.71794075 O 18.34681271 34.95002192 29.25380882 O 21.05955869 32.73171989 28.28299203 C 22.41334301 33.97941854 31.62712553 C 22.32393050 33.09383281 30.37621840 C 21.57080663 33.70753653 29.20992217 C 20.11236229 33.38775021 29.18468791 C 19.55683520 32.58928859 30.30251000 C 22.17424513 34.95875997 28.62466714 C 19.11548598 34.33084270 28.53725197 H 23.36939925 32.93802790 30.04784075 H 18.48249558 32.68863171 30.43712808 H 20.28469349 32.26586813 33.89289074 H 21.56309301 35.37453253 27.81842283 H 23.16943850 34.72967293 28.21641857 H 22.29126182 35.71392263 29.41089482 H 18.13181766 32.56258521 32.72792798 NAME = C16H20N2O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H20N2O3/c19-11-13-8-16(6-7-17-14(16)20)15(21)18(10-13)9-12-4-2-1-3-5-12/h1-5,13,19H,6-11H2,(H,17,20)/t13-,16+/m0/s1 # SMILES : OC[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(C1)CCNC2=O # Smarts: Unknown # Reference code: RENSEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.57471213 20.28134765 27.53543550 O 15.39299317 16.94455998 27.26560752 O 16.09783998 20.39398421 32.65025546 C 17.31526854 19.30652784 27.49513684 C 17.22456237 18.02585825 28.38123403 C 18.19471510 17.05677805 27.67983403 H 18.71186307 16.39871932 28.38858144 H 17.61348003 16.44021541 26.98393010 C 15.77207116 17.52087688 28.28803781 C 17.67247842 18.39096556 29.81070100 H 17.87387005 17.45807589 30.36503238 C 16.60071354 19.19865564 30.53820880 H 16.38140684 20.09743638 29.93697385 C 15.33185755 18.36217109 30.61908669 H 15.47052326 17.53871360 31.34695295 H 14.50111427 18.97624720 30.99041490 C 17.07080246 19.64040895 31.92492442 H 17.28211846 18.76261140 32.55515073 H 18.01566829 20.20572566 31.82405226 C 13.51530391 17.48295681 29.18589376 H 13.20647861 16.81975860 30.01020525 H 13.42061863 16.91937338 28.24796810 C 12.63585731 18.71650646 29.16012040 C 13.04514041 19.87584014 28.48689497 H 14.02449896 19.91019205 28.00692136 C 12.21220857 20.99383178 28.44385144 C 10.55132084 19.81997919 29.74251412 H 9.58183747 19.79398354 30.24051815 C 11.38735097 18.70329158 29.79142159 H 11.06665508 17.80901837 30.32962955 H 15.90952905 21.20262703 32.14829791 H 12.54370541 21.88950725 27.91802110 C 10.96249372 20.96994096 29.06737537 H 10.31459119 21.84582868 29.03230648 N 18.40698864 19.16258645 26.69429770 H 18.70396266 19.92824527 26.09974874 C 19.17747702 17.94791313 26.89620682 H 20.10062367 18.15218442 27.46525596 H 19.46599279 17.49672039 25.93735657 H 18.62509628 18.94422685 29.77343589 NAME = C23H18FNO3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C23H18FNO3/c24-21(20(26)17-11-5-2-6-12-17)23(28)18-13-7-8-14-19(18)25(22(23)27)15-16-9-3-1-4-10-16/h1-14,21,28H,15H2/t21-,23-/m1/s1 # SMILES : O=C([C@H]([C@@]1(O)C(=O)N(c2c1cccc2)Cc1ccccc1)F)c1ccccc1 # Smarts: Unknown # Reference code: RENTOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.77428525 30.16998181 18.18139695 H 30.01672695 34.83466781 23.84001821 C 31.30373523 30.14003819 20.26707952 C 31.57623587 30.04273107 18.90809252 C 32.87916987 29.77631424 18.47539583 H 33.09286517 29.69349461 17.40970694 C 33.90692656 29.61539789 19.40650359 H 34.92048232 29.40015324 19.06967459 C 33.64363203 29.73546821 20.76906547 O 34.40780327 30.06466563 26.37524834 O 31.55447996 30.03100367 25.61572858 H 30.89017714 29.87657771 24.91005734 O 30.79587406 29.88799823 23.00397537 C 33.04043430 30.30688085 23.71511629 H 33.50682521 29.34037917 23.98183042 C 31.96234492 30.06049924 22.64733159 C 32.33504115 29.99492685 21.21189549 H 34.45501338 29.61774395 21.48357361 F 34.05004989 31.14549406 23.21583787 N 33.85663999 32.31800368 26.38428819 C 33.71321585 30.99753938 26.01429167 C 32.50055774 30.91262300 25.03180097 C 32.06067568 32.36148652 24.94041544 C 31.02203579 32.96601842 24.24767500 H 30.35669038 32.37694549 23.61787913 C 30.82924799 34.34870630 24.37857701 C 31.66832102 35.10279017 25.19894094 H 31.50579322 36.17601523 25.29648489 C 32.71406898 34.50534938 25.91354926 H 33.34861853 35.09668816 26.57097161 C 32.89157019 33.13366188 25.76804668 C 34.87740570 32.76681733 27.31214604 H 35.48524819 33.55054520 26.83442601 C 34.32510526 33.26893520 28.63106976 C 34.87004665 34.40895230 29.23032487 C 34.39045650 34.86530056 30.45919586 C 33.35148194 34.18725991 31.09744620 C 32.79857721 33.05150390 30.50141127 H 31.98475600 32.51831617 30.99273591 C 33.28258412 32.59383175 29.27672377 H 32.84367880 31.70785135 28.81663029 H 35.52668120 31.89289153 27.47229849 H 35.67684647 34.94701318 28.72853739 H 32.97030557 34.54437200 32.05395502 H 34.82440216 35.75588634 30.91392593 NAME = C18H15Cl2N3O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H15Cl2N3O2/c1-25-14-5-2-12(3-6-14)8-9-23-21-11-17(22-23)18(24)13-4-7-15(19)16(20)10-13/h2-7,10-11H,8-9H2,1H3 # SMILES : COc1ccc(cc1)CCn1ncc(n1)C(=O)c1ccc(c(c1)Cl)Cl # Smarts: Unknown # Reference code: REPFEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.10543249 34.30429298 24.12298562 H 40.94924755 44.74689264 30.93492611 Cl 41.44245236 46.02587139 33.39794540 C 40.73210577 38.09128871 27.35836311 C 39.72537300 37.25280951 26.89944716 C 39.93250512 36.46520424 25.75705676 C 41.16106629 36.53161802 25.08806499 H 41.35359891 35.92753850 24.20415669 C 42.16069332 37.38248251 25.56668098 H 43.11526520 37.42065110 25.03841840 C 39.04873123 34.84730533 24.23643270 H 39.86997596 34.12508796 24.36940197 H 39.23349030 35.44769399 23.33135508 O 38.88479486 35.67096475 25.38672402 C 42.02757637 44.76786076 31.08216225 C 42.88312820 44.21519824 30.13597711 H 42.46950405 43.74817966 29.24655801 C 44.27246866 44.25872728 30.33021665 C 44.77962083 44.86341751 31.48893183 H 45.85829628 44.90671443 31.62894362 C 45.28413176 43.73901545 29.35578653 C 44.91003696 42.81362888 28.26132127 C 45.75074495 42.40639596 27.20318757 H 46.76833754 42.70471852 26.98307375 C 42.87450915 40.51524221 26.55599752 H 42.96299859 40.46391292 25.46484497 H 41.89944884 40.94344096 26.81484221 C 43.04225158 39.11897147 27.18356219 H 43.00360386 39.22164428 28.27755532 H 44.03988569 38.73690371 26.92552997 C 41.97153158 38.17301905 26.70303181 H 40.55616725 38.69164053 28.25302845 N 43.72626316 42.17750968 28.11615628 N 43.88824749 41.45328681 27.02052028 N 45.08857368 41.54446696 26.42954840 O 46.46570312 44.07021473 29.45036425 C 42.53685064 45.35948150 32.24051598 C 43.92812705 45.40379755 32.44464461 Cl 44.59808445 46.12402391 33.86890345 NAME = C5H4O4:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C5H4O4/c6-3-5(1-2-5)4(7)9-8-3/h1-2H2 # SMILES : O=C1OOC(=O)C21CC2 # Smarts: Unknown # Reference code: OPUSEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.06734031 17.35289428 22.63125000 H 18.50744110 15.13930344 21.36902302 H 18.50744110 15.13930344 23.89347698 O 18.68780950 18.89822208 22.63125000 C 20.61907363 17.58483318 22.63125000 C 19.43400000 16.70799287 22.63125000 C 19.43400000 15.36849276 21.89251950 C 19.43400000 15.36849276 23.36998050 O 21.80065969 17.35289428 22.63125000 H 20.36055890 15.13930344 23.89347698 H 20.36055890 15.13930344 21.36902302 O 20.18019050 18.89822208 22.63125000 NAME = C15H12O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12O3/c1-9-12(8-14(16)17)15-11-5-3-2-4-10(11)6-7-13(15)18-9/h2-7H,8H2,1H3,(H,16,17) # SMILES : OC(=O)Cc1c(C)oc2c1c1ccccc1cc2 # Smarts: Unknown # Reference code: WIZZUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.26682812 57.08766094 59.17799665 C 51.83404693 56.89380978 57.94580432 H 49.82466252 57.83303654 61.74265572 C 51.65529550 56.37853201 60.43394487 H 50.78198714 55.99802818 60.97968146 H 52.26556639 55.49195528 60.19893889 C 52.50192882 57.22380818 61.37541944 C 52.92672512 56.02295159 57.45257446 H 53.28387458 55.35760418 58.24616344 H 52.59128923 55.40472422 56.60775034 H 53.78207538 56.62215217 57.10753716 O 52.33208694 56.82827058 62.67247956 H 52.93161872 57.38938390 63.20216785 O 53.25722055 58.11114557 61.05228758 C 50.30060409 58.44306919 57.64984869 C 49.47991123 59.39353971 57.03052329 H 49.56708001 59.60033518 55.96524964 C 48.57090086 60.04319970 57.83568918 H 47.90524009 60.79411461 57.40949602 C 48.47079377 59.76672634 59.23154028 C 47.52898014 60.45773793 60.03449716 H 46.88582880 61.19914746 59.55759783 C 47.41951119 60.21055777 61.38690683 H 46.68947136 60.75347727 61.98685055 C 48.25924029 59.25441139 61.99362621 C 49.18886792 58.56057612 61.24321196 C 49.32487026 58.78571491 59.85122501 C 50.25967350 58.11046762 59.00483042 H 48.17740069 59.06125291 63.06323716 NAME = C5H6F3NO:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H6F3NO/c6-5(7,8)3-1-2-4(10)9-3/h3H,1-2H2,(H,9,10)/t3-/m0/s1 # SMILES : FC([C@@H]1CCC(=O)N1)(F)F # Smarts: Unknown # Reference code: OQAWOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 13.84347067 27.01351447 19.76144349 O 10.23390459 25.08989819 23.65062915 N 11.96497917 26.38016085 22.82987730 H 11.62597887 27.25045148 23.22525009 C 11.23869796 25.21418117 22.97463735 C 11.93928750 24.15127514 22.12758287 H 11.29364390 23.93275204 21.26556002 H 12.04475027 23.22484169 22.70202720 C 13.27655503 24.78275337 21.71888501 H 13.58706627 24.53751525 20.69775039 H 14.07971864 24.46071561 22.39233372 C 13.06915001 26.31019083 21.90364058 H 13.97107629 26.79722454 22.30411368 C 12.76359194 27.03802867 20.58525042 F 12.45448983 28.34419036 20.80970944 NAME = C21H19NO4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H19NO4/c1-14(13-15-9-5-4-6-10-15)18-19(26-21(24)22(2)3)16-11-7-8-12-17(16)25-20(18)23/h4-13H,1-3H3/b14-13+ # SMILES : CN(C(=O)Oc1c(/C(=C/c2ccccc2)/C)c(=O)oc2c1cccc2)C # Smarts: Unknown # Reference code: REVLAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.19167769 20.34173731 16.95600179 C 30.47138695 20.70839482 19.69743731 C 29.26456456 20.47744605 19.08318948 C 29.19381813 20.48518375 17.62185937 C 27.32816454 18.91252015 19.57996714 H 27.33010852 18.70355291 18.50374029 H 26.28948499 18.91994422 19.92743670 O 30.62671339 20.78866779 21.05728603 O 30.00026842 18.61997912 21.50895130 N 29.78487396 20.26558509 23.10413230 C 28.01403556 20.22416205 19.84152613 C 27.60488208 21.17318285 20.71787210 H 28.15227833 22.11990169 20.70101046 C 26.52742320 21.12568569 21.70738281 C 25.89473112 22.32794417 22.08136064 H 26.19012235 23.25503471 21.58739797 C 24.89805762 22.34924034 23.05334666 H 24.41701267 23.29190318 23.31490160 C 24.51802808 21.16751169 23.69420165 H 23.74089097 21.18156516 24.45801784 C 25.15263017 19.97020609 23.35645758 H 24.87818823 19.04555569 23.86503196 C 26.14539754 19.94695814 22.37859620 H 26.65607380 19.01187352 22.15725901 C 30.08416775 19.77471670 21.87574411 C 29.75093052 21.67755486 23.45082406 H 30.12921528 22.27987968 22.62413773 H 30.37307489 21.86134030 24.33947100 H 28.71827708 21.98671641 23.67642748 C 29.31557935 19.34112217 24.12390645 H 28.27240754 19.56665724 24.39249639 H 29.93837665 19.42635334 25.02673849 H 29.37584848 18.32201615 23.73424914 O 30.38901397 20.70498101 16.91475685 C 31.57283911 20.94031225 17.54153673 C 32.69226410 21.16015314 16.73588153 H 32.57351957 21.13964231 15.65389286 C 33.92404624 21.39423578 17.33595755 H 34.80021685 21.56561523 16.71120699 C 34.04667131 21.40722625 18.73341763 H 35.01746596 21.58604539 19.19347305 C 32.93237064 21.18858884 19.53005327 C 31.67344216 20.95500973 18.94481093 H 33.01178967 21.19055338 20.61531018 NAME = C11H12O4:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H12O4/c1-2-4-6-3(1)7-5(2)9-12-8(4)14-10(6)13-11(7)15-9/h2-11H,1H2/t2-,3+,4-,5+,6+,7-,8+,9-,10-,11+ # SMILES : O1[C@@H]2O[C@@H]3O[C@@H]4O[C@H]1[C@@H]1[C@H]2[C@@H]2[C@H]3[C@H]4[C@H]1C2 # Smarts: Unknown # Reference code: QOTWUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.44717931 33.00893910 22.48224977 C 30.92106032 32.53564091 24.65587617 C 32.27799078 32.35684428 23.94677948 C 29.94513154 32.03331572 23.56926437 C 33.39139699 33.34577658 24.33674399 H 32.15563823 31.82435416 21.80384348 H 29.95696827 32.94476879 21.50441987 H 32.64870207 31.33193838 24.06526981 H 28.88819239 32.18460494 23.83263113 H 30.09632885 30.97630207 23.30614398 H 30.85714699 32.04569746 25.63385699 O 32.24949309 35.07832584 21.86841840 O 31.79617889 35.97637093 24.02420550 C 30.26860141 34.36606602 23.19102543 C 30.59341895 34.04166788 24.68078793 C 31.74836670 34.98900863 25.05265477 C 31.25744869 35.47934718 22.80048871 C 32.90045443 33.83609058 22.08457754 H 29.24367035 34.73676468 23.07271320 H 30.78205160 36.33455150 22.30698467 H 33.44392857 33.67226537 21.14717793 O 32.99064829 34.33808233 25.26865312 H 29.73669258 34.24430702 25.33413970 H 31.58480678 35.53274081 25.98995113 H 34.24672649 32.87049749 24.83014475 O 33.88809792 33.88416395 23.11274514 NAME = C14H19NO5Si:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H19NO5Si/c1-21(2)8-7-12(16)13(9-21)20-14(17)10-3-5-11(6-4-10)15(18)19/h3-6,12-13,16H,7-9H2,1-2H3/t12-,13-/m0/s1 # SMILES : O[C@H]1CC[Si](C[C@@H]1OC(=O)c1ccc(cc1)N(=O)=O)(C)C # Smarts: Unknown # Reference code: REVPUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.46260246 73.74444381 67.62024546 H 43.18042008 74.17608821 66.89208832 H 41.08263785 75.36035956 67.58224532 H 41.90534066 72.20799082 66.56158979 C 41.73023654 74.88489376 68.33350161 H 41.05105466 74.44068139 69.07904422 H 42.06552886 76.70171226 69.48458393 O 46.20985035 66.78972741 63.67085308 O 45.99705216 65.32565179 65.28037910 N 45.90713659 66.46448583 64.81992170 C 45.39414427 67.52815703 65.71992079 C 45.04135429 67.19333394 67.02589796 C 44.56411321 68.19507073 67.86278054 H 45.14610570 66.16462581 67.36205126 H 44.28006411 67.97824269 68.89118341 O 43.74772065 71.74069370 67.74212706 C 44.43936237 69.51042817 67.39441219 C 44.80203726 69.82111819 66.07560652 C 45.28388969 68.82744102 65.22975348 H 44.71155437 70.84422984 65.71774453 H 45.57509639 69.03833795 64.20360985 Si 43.82951107 75.08674480 70.22400270 O 43.68356736 70.31975409 69.52001641 C 44.41295331 73.54402084 69.27587673 C 43.25138466 72.84826013 68.58538149 C 42.66126085 75.91861231 68.99262842 C 45.30028595 76.17088121 70.66571457 C 42.90006380 74.57013857 71.77681023 C 43.92020640 70.54138480 68.34778828 H 44.92003555 72.84513343 69.95597383 H 45.14987155 73.86134810 68.52051425 H 42.56278115 72.39841673 69.31498087 H 43.26259255 76.43026260 68.22293832 H 45.85427169 76.47437721 69.76692671 H 44.97284933 77.08263387 71.18444925 H 45.99668145 75.64086094 71.33019854 H 43.55157081 73.99839636 72.45204373 H 42.53592546 75.44999475 72.32542898 H 42.03212166 73.93973526 71.54074085 NAME = C13H25O4PS2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C13H25O4PS2/c1-12(2,3)19-10-6-7-20(15)11(10)18(14)16-8-13(4,5)9-17-18/h10-11H,6-9H2,1-5H3/t10-,11-,20+/m0/s1 # SMILES : O=[S@@]1CC[C@@H]([C@H]1P1(=O)OCC(CO1)(C)C)SC(C)(C)C # Smarts: Unknown # Reference code: REWGIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 5.45768517 10.10588920 22.98470497 C 6.28194821 12.70239535 21.42760735 H 6.20510226 13.54890796 20.73282115 H 6.15775319 11.78045952 20.84320168 C 5.23698338 12.76538890 22.52985086 H 4.20579884 12.57947523 22.20702663 H 5.28367409 13.69237442 23.12091122 H 8.38603414 13.95915844 18.95911795 H 8.20563718 14.96023936 20.42107765 S 9.02671542 12.05254385 21.12130960 P 8.11541130 12.68933820 24.91714808 O 7.33420740 13.89785440 25.23008390 O 8.11116798 11.58826097 26.09067367 O 9.67336909 13.01174983 24.66682695 C 7.50069656 11.83800218 23.42545866 H 7.94365246 10.83845723 23.31044919 C 7.64596740 12.69212766 22.14045857 H 7.90331419 13.72052351 22.43304489 C 9.10536157 10.53099776 26.07059492 H 8.87524918 9.83339763 25.24761624 H 8.96913458 9.99225845 27.01692426 C 10.54208105 11.06387148 25.94249695 C 10.63138357 11.92129333 24.66975582 H 11.61457964 12.40403900 24.59319344 H 10.47984263 11.31305144 23.76291352 C 11.48590150 9.86354570 25.77861050 H 11.44144415 9.20848671 26.65957060 H 12.52662281 10.19892740 25.67068891 H 11.23164054 9.26101729 24.89511146 C 10.92717502 11.88699757 27.18217642 H 10.87255095 11.26889771 28.08887954 H 10.26480746 12.74948713 27.32150957 H 11.95602270 12.26187964 27.09181270 C 9.90090739 13.57022316 20.48498707 C 10.93190156 12.98521300 19.50848472 H 11.60243107 12.27576467 20.01230534 H 11.54854280 13.79641361 19.09498933 H 10.44377191 12.46559653 18.67382902 C 8.93433975 14.49847518 19.74154698 H 9.49741979 15.31743166 19.26811611 C 10.60791209 14.31197041 21.62425045 H 11.34325844 13.66485435 22.11767246 H 9.90744356 14.66660256 22.39068779 H 11.13617568 15.19182400 21.22521891 NAME = C17H17N3O4S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H17N3O4S/c1-18-11-16-17(12-18,20(21)22)14-9-5-6-10-15(14)19(16)25(23,24)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3/t16-,17+/m1/s1 # SMILES : CN1C[C@@H]2[C@@](C1)(N(=O)=O)c1c(N2S(=O)(=O)c2ccccc2)cccc1 # Smarts: Unknown # Reference code: REWMEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.80674138 19.11486998 24.32174354 H 25.19313246 18.22000898 24.22903467 C 26.81231420 19.17729305 25.29241802 H 26.97070998 18.32793875 25.95682331 C 27.61237050 20.31024835 25.44731217 H 28.37716834 20.36207035 26.21740982 O 25.62714344 21.91816349 20.72686412 S 29.70716743 22.83411039 24.82159695 O 29.92283232 24.26437686 24.81904274 O 30.04107140 22.01219888 25.96233682 N 28.04196527 22.64499474 24.56434603 N 25.29248385 24.20189502 24.22783777 N 26.59121741 22.34368443 21.35891014 O 27.71920847 22.51770145 20.91210377 C 26.65837588 24.70218238 24.08891423 H 26.72319406 25.55179052 23.37144359 H 27.06899944 25.03446205 25.04949834 C 25.03251376 23.44766855 23.01145802 H 24.14458733 22.81219545 23.11365210 H 24.89072220 24.09819313 22.11862531 H 24.80296398 20.17374746 22.71723051 C 27.39629543 21.38721158 24.58332655 C 27.42738676 23.50479338 23.52151218 H 28.18256449 23.80882906 22.78884260 C 26.32995257 22.63066216 22.85873384 C 26.38623246 21.33093929 23.61419323 C 30.45887746 22.14499678 23.36326370 C 30.86919466 23.00093654 22.33773433 H 30.80238422 24.07837258 22.47671872 C 24.29979886 25.21277658 24.53553583 H 23.31416859 24.74395127 24.65316453 H 24.55665765 25.70383494 25.48287986 H 24.22115289 25.99503703 23.74906276 C 31.04853556 20.22243591 22.04384040 H 31.12329509 19.14160653 21.92867513 H 30.24371062 20.10506525 24.04782656 H 31.69476717 23.11189668 20.35317256 H 31.84021707 20.64457460 20.08176807 C 31.37146967 22.45317764 21.15833976 C 31.45411470 21.06835585 21.00840903 C 30.55017480 20.75475160 23.23066600 NAME = C16H19NO4(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H19NO4/c1-17-14(18)12-5-2-8-9-6-7-21-16(20)11(9)4-3-10(8)13(12)15(17)19/h2,9-13H,3-7H2,1H3/t9-,10+,11+,12-,13+/m1/s1 # SMILES : CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CC[C@H]3[C@@H](C1=CC2)CCOC3=O # Smarts: Unknown # Reference code: REYCII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 50.01189720 42.11789574 44.63467622 C 48.63891694 42.14887657 44.38958136 H 46.93757063 41.93270767 47.16240238 H 44.76646814 42.15115018 47.59681804 H 45.84354378 42.19102324 44.92982391 H 48.06611998 42.29727508 49.18190591 C 50.76676222 40.88930185 44.78987494 H 50.07925201 40.05470351 44.62016226 H 51.19105551 40.82893746 45.79980948 H 51.58984248 40.85915401 44.06612342 C 46.06226881 42.59280913 49.93706603 H 45.64629326 41.59964233 49.69616648 H 46.35796769 42.58828288 50.99223635 O 51.76927280 43.57821789 44.95927158 O 43.86750231 44.90696733 48.47571876 C 50.58823675 43.38163456 44.74105083 C 49.48848558 44.42362561 44.56795451 H 49.77649097 45.07395660 43.73053263 C 48.21116837 43.61187657 44.25963957 H 47.88312065 43.75800162 43.21874308 C 49.37378565 45.28152266 45.85842434 H 50.37806949 45.59663789 46.16623669 H 48.81616617 46.20085015 45.60936348 C 48.66874855 44.51646062 46.94280936 H 49.12005541 44.47198922 47.93357125 C 47.52967007 43.86929847 46.64159679 C 47.04429094 43.99107172 45.20944207 H 46.86277693 45.06649334 45.02078012 C 46.76006106 42.95011885 47.55465427 C 45.20405117 43.15400475 47.44867402 C 44.74239395 43.68416190 46.08245192 H 43.72650174 43.32424945 45.87476963 H 44.66696872 44.78074136 46.13548595 C 45.70955740 43.28107648 44.96839110 H 45.30834391 43.57676740 43.98825232 C 47.21288572 42.97086228 49.02084799 H 47.53911126 43.98211554 49.30698566 C 44.63975582 43.98356729 48.59551735 O 45.02151765 43.59379319 49.84958715 NAME = C18H20ClNO2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H20ClNO2/c19-14-5-3-13(4-6-14)18-8-7-16(21)20(18)17-12-2-1-11(9-12)15(17)10-22-18/h3-6,11-12,15,17H,1-2,7-10H2/t11-,12+,15+,17-,18-/m1/s1 # SMILES : Clc1ccc(cc1)[C@]12OC[C@@H]3[C@H](N2C(=O)CC1)[C@H]1CC[C@@H]3C1 # Smarts: Unknown # Reference code: RIBDUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.33002419 29.13518202 35.97621339 C 17.93321472 31.46308587 33.23631701 C 18.66110911 32.81370030 33.23636489 H 19.43651592 32.79151410 32.45858968 H 17.88499136 31.05699623 32.21871138 O 21.22678650 32.92718201 36.68158267 O 18.60284818 30.45814482 34.01175359 N 19.41171180 32.07543788 35.53839957 C 20.44490723 32.01502059 36.44854551 C 20.41213238 30.63063379 37.08558985 C 19.59758344 29.79539033 36.09711723 C 18.67897438 30.81984306 35.38523458 C 17.28882345 30.85123249 36.03543153 C 16.98091866 31.74754623 37.06218705 C 15.73883678 31.71794158 37.69683643 C 14.79239243 30.77728578 37.29590603 C 15.07861101 29.86552411 36.27811669 C 16.32597990 29.90480624 35.66096685 H 19.92875343 30.70378437 38.07167861 H 21.43292059 30.26849879 37.24637096 H 19.01838618 28.98874919 36.55798017 H 20.24603565 29.36379906 35.32310276 H 16.89816770 31.57886904 33.60041507 H 17.71513814 32.49141659 37.36805742 H 15.50423053 32.42249520 38.49262223 H 16.55691391 29.19501628 34.86668471 C 17.67036516 33.98343254 33.01528992 C 18.47273606 35.28580861 32.79698045 H 16.93196102 33.77920086 32.22851806 H 19.28019389 35.15127343 32.06445722 H 17.82248459 36.08541360 32.41805803 C 19.00683357 35.61730995 34.22730299 C 18.49485384 34.43028853 35.07023335 C 19.31612116 33.19292007 34.60810385 C 17.11180467 34.19192409 34.43920886 H 18.58685664 36.56148054 34.59838534 H 20.10019442 35.70737466 34.26675417 H 18.53988937 34.59519886 36.15224491 H 20.35781369 33.51009360 34.46095244 H 16.57901266 33.32338207 34.84364320 H 16.45109804 35.06673124 34.51387898 NAME = C19H18BrNO4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H18BrNO4/c20-14-11-9-13(10-12-14)18(22)24-16-7-4-8-17(16)25-19(23)21-15-5-2-1-3-6-15/h1-3,5-6,9-12,16-17H,4,7-8H2,(H,21,23)/t16-,17+/m0/s1 # SMILES : Brc1ccc(cc1)C(=O)O[C@H]1CCC[C@H]1OC(=O)Nc1ccccc1 # Smarts: Unknown # Reference code: RIBDUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.25643486 30.95393371 43.90368836 C 39.24004558 31.78802148 44.36282100 H 38.97745028 31.79089912 45.41870773 C 38.55246546 32.62629097 43.47439496 C 38.89719575 32.62086928 42.11617675 C 39.91075642 31.79259661 41.64431412 H 40.17844937 31.78685655 40.58958868 H 35.52335944 32.61422922 46.89846217 H 40.62660068 39.14946752 40.15608524 H 38.72768541 40.68802575 39.64094136 H 34.65895346 34.11292371 47.24205806 H 36.06962447 34.45644577 49.07580535 H 38.35526800 33.27843849 41.43745578 C 37.46624122 33.54704652 43.91325492 C 36.25009222 34.34867980 45.81747677 H 35.52635077 34.62098975 45.04197806 C 35.65599986 33.69037756 47.05944596 C 36.62412868 34.02205180 48.23466160 H 37.11956309 33.12148594 48.61585913 C 37.65525516 35.02610492 47.66923126 H 37.91224308 35.82614815 48.37314926 H 38.58820262 34.51795027 47.38859198 C 36.99454405 35.56580363 46.40174935 H 36.24703766 36.34105130 46.62662150 C 37.51059142 37.08625968 44.64757845 N 38.50846585 37.34630050 43.74753362 H 39.32651183 36.75413632 43.84031919 C 38.50972267 38.24985731 42.67349517 C 39.65384702 38.27456753 41.85900504 H 40.48625544 37.60315117 42.07909638 C 39.73064301 39.14540336 40.77672640 C 38.66939097 40.00584909 40.48814384 C 37.53392937 39.97841357 41.29864061 H 36.69676027 40.64281791 41.08391861 C 37.44045997 39.11187889 42.38736878 H 36.55250616 39.09054443 43.01194678 O 36.87197916 34.30450894 43.16935035 O 37.21990155 33.42896022 45.24601449 O 37.97393214 36.11564856 45.51351793 O 36.41439228 37.60719901 44.71427003 Br 41.97034540 29.82865068 41.91323508 H 40.79210416 30.30173404 44.59066597 NAME = C18H18ClNO2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18ClNO2/c19-14-5-3-13(4-6-14)18-8-7-16(21)20(18)17-12-2-1-11(9-12)15(17)10-22-18/h1-6,11-12,15,17H,7-10H2/t11-,12+,15-,17+,18+/m1/s1 # SMILES : Clc1ccc(cc1)[C@@]12OC[C@H]3[C@@H](N2C(=O)CC1)[C@H]1C=C[C@@H]3C1 # Smarts: Unknown # Reference code: RIBFEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.44523579 25.00177401 29.21960384 H 25.02909267 25.37178112 29.65992278 N 26.89871248 25.30087451 30.45092833 C 25.90329693 26.91777215 32.52757024 C 24.86286456 26.17744183 31.68912834 C 23.90560909 25.24487434 32.52413650 C 24.78651199 24.32218471 33.34768582 C 25.37374188 23.46493714 32.49690776 C 24.88102820 23.78669542 31.10228291 C 25.46345798 25.17479587 30.65028843 C 23.44366225 24.26075320 31.42433983 H 26.21565857 26.30721035 33.38952642 H 24.26255384 26.91804955 31.14319735 H 25.50214447 27.86620127 32.90537899 H 23.12733243 25.78890523 33.07030991 H 24.97632836 24.41813388 34.41464863 H 26.13115893 22.72422352 32.73823595 H 25.00376525 23.01214075 30.33951222 H 22.93861831 24.74591946 30.57638609 H 22.81437933 23.45426835 31.81902486 H 29.49865623 22.22602669 33.28633755 C 28.86310710 25.55969301 29.19571909 H 29.57546289 24.74606371 29.40017959 H 29.09096856 25.95157672 28.19897195 H 28.51061434 27.58587144 29.90684293 Cl 30.56218628 23.14270587 35.77600146 O 27.06213853 27.27876880 31.75542959 C 28.85159376 26.61829643 30.29879386 C 27.76569837 26.13567898 31.29413637 C 28.40722729 25.35700829 32.45036954 C 28.64895381 23.98431390 32.35426007 C 29.31582309 23.29607684 33.36719626 C 29.74265621 23.99344219 34.49590526 C 29.52258472 25.36652546 34.61148106 C 28.86600646 26.03936932 33.58360334 H 29.81587289 26.76250978 30.79664800 H 28.30139007 23.43522430 31.47997407 H 29.86534936 25.89968373 35.49645993 H 28.70105007 27.11367465 33.66307936 NAME = C8H8N2O:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11) # SMILES : Cc1cc(C)[nH]c(=O)c1C#N # Smarts: Unknown # Reference code: ERISIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.96562948 38.01362457 30.44311780 H 24.55220926 39.73037627 30.71598340 C 25.32663659 40.61447599 28.36238064 H 24.77382862 41.33669396 28.95830683 C 25.32658215 42.22629590 26.40131084 H 24.77560985 42.87983511 27.08468757 H 24.70568440 42.05945802 25.50887536 N 27.05864534 36.16270745 29.15545042 N 26.35622085 40.01586513 26.33356544 H 26.61845874 40.22533977 25.37241307 C 26.77653711 38.73434621 26.76346400 O 27.39313581 38.00530361 25.99610832 C 26.39194734 38.44641532 28.14228274 C 26.76929350 37.18525565 28.67540982 C 25.68644554 39.36214085 28.91951425 H 26.20519534 39.13910003 30.98982414 C 25.66722354 40.93091330 27.06747253 H 26.23569101 42.75425309 26.07794560 NAME = C19H16O2S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H16O2S/c20-22(21,18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19H # SMILES : O=S(=O)(C(c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DUKLIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.96571496 34.74196624 35.34196098 H 30.94726499 34.35345247 37.58543961 H 28.94061360 34.26401860 39.01928779 C 31.73902480 36.50840719 32.53727619 H 31.59664532 36.47746580 31.45718371 H 32.86960367 38.34921249 32.50314560 C 32.36114330 36.64750663 36.81047745 C 32.10135124 36.58139284 35.32352206 C 31.38255961 35.53685431 34.72705869 C 31.20609831 35.50137234 33.34488992 C 32.45050556 37.55623707 33.12234764 C 32.62975610 37.58865690 34.50413084 C 31.16158051 36.50183175 37.72227914 C 30.53597886 35.27567663 37.99140028 C 29.40977209 35.22586397 38.81265853 C 28.88955506 36.39226999 39.37418469 H 28.00875099 36.34773524 40.01445267 C 29.51126114 37.61510802 39.11910217 H 29.12058878 38.53243489 39.55939480 C 30.64113856 37.66539067 38.30471604 H 31.12726464 38.62304243 38.11239250 O 33.32047230 34.10231023 36.96129433 H 34.52582975 34.49044052 34.72800084 S 33.71311897 35.46140905 37.31282822 O 34.08393965 35.79436601 38.67976731 H 32.83638278 37.61360359 37.03185737 H 33.20054527 38.40058421 34.95739536 C 35.05231103 35.94494363 36.22562766 C 35.89619585 36.98847390 36.61055651 H 35.76644504 37.45594193 37.58593267 C 36.90726504 37.39596189 35.74067829 H 37.57841677 38.20393962 36.03086481 C 37.06299909 36.76373988 34.50454401 H 37.85377277 37.08604968 33.82720110 C 36.21545164 35.71681915 34.13510324 H 36.34206504 35.22358911 33.17184297 C 35.20106886 35.30090302 34.99609079 NAME = C7H6ClN3O4S2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) # SMILES : Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N # Smarts: Unknown # Reference code: QQQAUG03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 134, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.80792193 16.56448743 18.48237931 C 23.35644059 18.66490860 16.57569035 C 23.74924729 19.24799319 15.37844094 H 23.42032922 20.25958245 15.14253085 Cl 22.37370237 19.62181263 17.63944599 H 23.42541624 18.27763316 19.78077926 O 27.39130174 16.34322463 14.34419075 O 25.44965095 15.09498438 13.37078901 C 24.56928385 16.65829134 16.01325908 H 24.87978376 15.64581634 16.26902166 O 23.96014109 15.23477393 18.40190921 N 23.83648617 17.34890556 19.69120222 H 24.85387932 17.34294769 19.74622891 S 26.07870333 16.34264223 13.73473755 N 26.17231690 17.28020404 12.37142118 N 24.93418961 19.10729705 13.27485829 C 25.66111535 18.45989348 12.31325989 C 24.56019925 18.53559753 14.48439350 C 24.98057672 17.23770022 14.81495640 C 23.75591306 17.35523634 16.90420025 H 25.80112561 19.04136547 11.39630485 H 24.58995876 20.03600488 13.05879325 NAME = C18H10N2SSe:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18H10N2SSe/c1-3-7-13-11(5-1)9-15-17(19-13)22-18-16(21-15)10-12-6-2-4-8-14(12)20-18/h1-10H # SMILES : c1ccc2c(c1)nc1c(c2)Sc2c([Se]1)nc1c(c2)cccc1 # Smarts: Unknown # Reference code: WUJPAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 25.12397551 28.24675000 40.24518250 N 27.31100653 25.67043166 38.02421570 N 27.31100653 30.82306834 38.02421570 C 26.73752401 26.76087198 38.47373931 C 26.73752401 29.73262802 38.47373931 C 26.07294059 26.84983337 39.73570704 C 26.07294059 29.64366663 39.73570704 C 26.06720541 25.72530986 40.53691849 C 26.06720541 30.76819014 40.53691849 H 25.59090313 25.75587226 41.51835286 H 25.59090313 30.73762774 41.51835286 C 26.65518931 24.52225980 40.07902738 C 26.65518931 31.97124020 40.07902738 C 26.66440766 23.32391221 40.83424024 H 26.20061309 23.31558389 41.82180275 C 27.24964067 22.18390659 40.32308715 H 27.25347490 21.26447479 40.90795473 C 27.84585036 22.19921525 39.04072422 H 28.30350039 21.29001334 38.65113406 C 27.85581935 23.35241851 38.28300415 H 28.31355979 23.38817711 37.29526468 C 27.26679491 24.53773378 38.78379888 C 27.26679491 31.95576622 38.78379888 C 26.66440766 33.16958779 40.83424024 H 26.20061309 33.17791611 41.82180275 C 27.24964067 34.30959341 40.32308715 H 27.25347490 35.22902521 40.90795473 C 27.84585036 34.29428475 39.04072422 H 28.30350040 35.20348666 38.65113406 C 27.85581935 33.14108149 38.28300415 H 28.31355979 33.10532289 37.29526468 NAME = C21H19NO6:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H19NO6/c1-27-20(25)14-10-8-11(15(14)21(26)28-2)13-12(10)16-17(13)19(24)22(18(16)23)9-6-4-3-5-7-9/h3-7,10-13,16-17H,8H2,1-2H3/t10-,11+,12+,13-,16-,17+ # SMILES : COC(=O)C1=C(C(=O)OC)[C@H]2C[C@@H]1[C@@H]1[C@@H]3[C@H]([C@H]21)C(=O)N(C3=O)c1ccccc1 # Smarts: Unknown # Reference code: RINBIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.80022453 38.74789583 25.74040503 C 10.96624599 38.71730956 28.27221007 C 12.31390300 38.48787536 27.59814648 C 12.78141520 39.06371855 26.32765573 H 10.14676864 39.02340251 27.61621983 H 12.35704864 39.89403809 23.83291549 C 12.22267385 37.46928944 29.68015270 C 12.17811429 38.85832218 30.38771525 C 11.09180136 39.03885959 31.50023936 C 11.52527644 39.98082960 32.60368021 C 10.23105385 39.88571129 30.54427282 C 11.30124243 39.72013435 29.41273080 C 13.06556397 37.74767700 28.44818596 C 10.82320615 37.38184133 29.03274828 H 12.55542359 36.63820322 30.30987923 H 10.68786201 38.11421780 31.92914978 H 9.21434938 39.56458336 30.28951853 H 11.71263578 40.65924301 29.02659091 H 10.73767109 36.52499462 28.35465980 H 9.99460153 37.35253395 29.75230186 C 12.28462694 40.63793601 24.63604072 H 11.49198149 41.36022729 24.42321141 H 13.25223357 41.14486585 24.73862467 O 9.63684026 42.25195560 30.69461881 N 10.98839931 41.25727736 32.31753559 C 10.20310398 41.27606074 31.14096522 C 11.23356982 42.41176557 33.11997516 C 11.70428138 43.58350753 32.52106714 C 11.00468841 42.36066532 34.49749806 H 11.87448837 43.61377329 31.44687434 H 10.64168000 41.44225441 34.95381799 O 14.78238139 36.13362339 28.15792493 C 14.47521011 37.29928996 28.30718899 H 16.89923700 37.63235766 27.20882025 O 12.23202108 39.71606467 33.55368407 O 15.34538486 38.32455500 28.42189656 C 16.73465065 37.96998309 28.23921906 H 13.17710048 39.21969298 30.65551311 H 17.29559004 38.88657655 28.43844008 H 17.02631632 37.17428880 28.93502609 C 11.94197396 44.70860422 33.30825088 C 11.72035824 44.66454385 34.68570681 C 11.25430669 43.48919328 35.27657251 H 12.30485661 45.62336638 32.84057091 H 11.91066077 45.54558180 35.29799660 H 11.08035818 43.44782002 36.35137622 NAME = C17H22N4O5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H22N4O5/c1-11-10-17(26-12(11)2)8-4-3-5-16(17)19-18-14-7-6-13(20(22)23)9-15(14)21(24)25/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3/b19-16-/t11-,12+,17-/m1/s1 # SMILES : C[C@@H]1O[C@@]2(C[C@H]1C)CCCC/C/2=N/Nc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: RIPNEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.01458946 47.03522463 47.20192932 C 48.96352808 47.30533212 45.69567524 C 49.21091684 48.78143993 45.38387922 H 48.91190726 45.96107118 47.41421889 H 48.17058401 47.53382880 47.70297878 H 47.98826260 46.98496515 45.30154657 H 48.37992525 49.39052979 45.77430412 O 50.10212045 47.35777311 49.31961384 O 50.33702507 48.84500832 51.97710454 O 50.55931106 50.01201895 53.80763214 N 50.68305866 50.04773076 48.25244622 N 50.65748277 49.95638934 49.61251299 N 50.56708898 49.91465237 52.57957790 C 50.30339057 47.53980231 47.89850153 C 51.55671267 46.69065912 47.55599117 C 51.60261686 45.64373803 48.67296502 C 51.08653973 46.44470542 49.87265395 C 50.52423608 49.25777446 46.02749215 C 50.52441863 48.99906783 47.51375802 C 52.97169600 45.00520289 48.88205457 C 50.43723716 45.64162838 50.98082150 H 51.50223845 46.24829811 46.55387731 H 52.46107649 47.31760419 47.59207090 H 49.71719865 46.69015440 45.17644725 H 51.36684382 48.72039746 45.55783327 H 50.68939842 50.32961542 45.86618598 H 50.86585725 44.85238673 48.45365899 H 51.91930721 47.04575204 50.29038608 H 52.95374253 44.27980878 49.70657055 H 53.30273044 44.47123553 47.98137287 H 53.73018060 45.76547775 49.11931689 H 50.06086954 46.30359145 51.76873207 H 49.60165358 45.04756219 50.58635419 H 51.17036321 44.95995732 51.43360317 H 50.40562966 49.07218306 50.07469659 O 51.63084976 54.60323332 53.79698626 O 51.94172758 55.67904154 51.91478119 N 51.68013715 54.65906462 52.56425605 C 50.89474251 51.07329942 50.34856310 C 50.86045518 51.09507530 51.78100804 C 51.11734503 52.26789858 52.49013856 C 51.41070897 53.43342227 51.80951636 C 51.45470825 53.45296974 50.40510536 C 51.20480893 52.30116121 49.69808283 H 51.08421596 52.25116172 53.57582480 H 51.68810523 54.38563444 49.89646168 H 51.23406142 52.29407272 48.61278672 NAME = C20H14Br2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C20H14Br2/c1-11-7-19-16-6-4-14(22)10-18(16)12(2)8-20(19)15-5-3-13(21)9-17(11)15/h3-10H,1-2H3 # SMILES : Brc1ccc2c(c1)c(C)cc1c2cc(C)c2c1ccc(c2)Br # Smarts: Unknown # Reference code: WUMWEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.96831236 40.52373031 47.77310967 Br 35.99455467 46.94858006 41.49673443 C 36.49773640 45.02242498 43.54161376 H 35.73580668 45.56920838 44.09144497 C 38.44593417 43.64915101 42.09867721 C 37.82861076 44.74869565 41.53465330 H 38.09535133 45.08313253 40.53416798 C 38.12497989 43.18554137 43.39656869 C 36.84879645 45.43082432 42.27304284 C 37.12380450 43.89673338 44.13039262 C 36.76612721 43.46173394 45.45328262 C 37.39875800 42.36637401 45.98340112 H 37.10971422 42.05813454 46.98679206 C 35.71801376 44.18874541 46.24928408 H 35.58080992 43.71554056 47.22846493 H 34.74341731 44.18912238 45.73860118 H 35.99131321 45.24053536 46.42156054 C 40.40400200 40.19826606 43.82788201 C 39.77137122 41.29362599 43.29776351 H 40.06041500 41.60186545 42.29437257 C 41.45211545 39.47125458 43.03188055 H 41.58931929 39.94445944 42.05269970 H 42.42671191 39.47087762 43.54256345 H 41.17881601 38.41946464 42.85960409 Br 41.17557455 36.71141994 47.78443021 C 40.67239281 38.63757502 45.73955087 H 41.43432253 38.09079162 45.18971966 C 38.72419504 40.01084899 47.18248742 C 39.34151846 38.91130435 47.74651133 H 39.07477789 38.57686747 48.74699665 C 39.04514932 40.47445863 45.88459595 C 40.32133276 38.22917568 47.00812179 C 40.04632472 39.76326662 45.15077201 C 38.77014447 42.03351177 43.98932342 H 39.20181685 43.13626969 41.50805496 NAME = C2H8N2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 # SMILES : NCCN # Smarts: Unknown # Reference code: ETDIAM11 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 2.24739701 14.19298778 6.08708599 H 2.28525142 12.94648277 7.14499582 C 4.11210224 13.86334072 6.89612336 H 4.65687375 14.31812103 6.05224981 H 4.69699815 12.97668098 7.19180719 N 5.38025150 15.32165648 8.56803364 H 5.94596762 14.53101222 8.88020095 H 5.90811321 15.77751723 7.82229112 C 4.08126239 14.86065928 8.07116358 H 3.53649089 14.40587897 8.91503713 H 3.49636648 15.74731902 7.77547975 NAME = C20H18N2O2S2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H18N2O2S2/c23-19(18-12-7-13-24-18)21-22-20(25-14-16-8-3-1-4-9-16)26-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,21,23) # SMILES : O=C(c1ccco1)NN=C(SCc1ccccc1)SCc1ccccc1 # Smarts: Unknown # Reference code: RIRYOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.58835564 8.17113198 10.10340138 H 14.94802176 9.02761806 10.31973456 C 15.42961060 7.46618105 8.91045749 H 14.66614131 7.77486080 8.19635731 C 16.24889428 6.37121108 8.63009940 H 16.12764324 5.82137256 7.69694153 C 17.22732807 5.98598240 9.54875098 S 15.70488526 7.74926754 13.61319087 S 15.27788702 8.12649092 16.50686918 C 16.07767947 8.72309176 15.01292265 C 16.73535100 8.55199790 12.31660772 H 16.41047662 9.59563945 12.22998163 C 16.56936213 7.79490719 11.03069541 C 17.38448306 6.69206811 10.74080215 H 18.14974596 6.38903437 11.45698791 C 13.92000199 9.39572471 16.64105231 H 14.32744195 10.35219045 16.29432308 H 13.11778320 9.08220095 15.96336129 C 13.45535723 9.48348450 18.06352926 C 12.44152979 8.64099606 18.53855995 H 11.97839798 7.92291516 17.86005283 C 12.02083777 8.71580966 19.86658467 H 11.22890188 8.05664468 20.22182760 C 12.60899350 9.63532958 20.73642070 H 12.27776873 9.69698599 21.77283214 C 13.61984776 10.47989093 20.27156938 H 14.07681370 11.20659431 20.94362773 C 14.04216647 10.40181097 18.94579860 H 14.83340832 11.06208760 18.58801727 O 18.36827796 12.09332268 15.09501732 N 16.85761398 9.75115673 14.94414414 N 17.11957783 10.41730871 16.09041581 H 16.80651390 9.99487811 16.97301417 C 17.90130220 11.56189782 16.09381704 H 17.77259565 8.54856712 12.67367581 O 17.54176282 11.47470875 18.53029663 C 18.10830625 12.11267602 17.44560340 C 18.79968534 13.21729935 17.86905977 H 19.34089843 13.89997319 17.22512768 C 18.65644981 13.26851008 19.28616803 H 19.07060952 14.00639865 19.96349866 C 17.88799286 12.19379566 19.63555767 H 17.51724891 11.81201586 20.57911121 NAME = C18H15NO3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H15NO3/c1-13(20)19-17-10-6-4-8-15(17)12-11-14-7-3-5-9-16(14)18(21)22-2/h3-10H,1-2H3,(H,19,20) # SMILES : COC(=O)c1ccccc1C#Cc1ccccc1NC(=O)C # Smarts: Unknown # Reference code: WUTVOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.61207085 52.30572155 50.55205227 H 38.64337026 52.43313808 50.05221426 H 40.01616626 51.31418803 50.32825667 H 39.43162450 52.39498635 51.63123730 C 40.51375880 53.44938927 50.12957732 C 42.74333418 53.87134401 49.07581330 C 42.70000918 55.27527393 49.10920592 H 41.82355410 55.75825818 49.52804107 C 43.76474277 56.02259121 48.61296303 H 43.70427159 57.11031157 48.65146212 C 44.89706385 55.40573487 48.07243725 H 45.72368883 56.00138828 47.68747629 C 44.95617046 54.02030803 48.03155940 H 45.82403179 53.50961782 47.61667656 C 43.89610015 53.23275339 48.52483080 C 43.98148696 51.82628289 48.47033176 C 43.99918754 50.60436706 48.44897360 C 44.15853034 49.20470157 48.35851948 C 45.35941186 48.71588897 47.79390462 H 46.10001375 49.43973511 47.45802457 C 45.59523880 47.35467600 47.66789585 C 44.63783335 46.43143264 48.10216390 C 43.44993085 46.88752883 48.66019577 H 42.69958669 46.17802350 49.00061686 C 43.18855832 48.25992906 48.79837870 C 41.91436663 48.72236434 49.39680681 C 39.85136264 48.06963917 50.34450471 H 39.26096039 48.67293864 49.64337223 H 39.33855432 47.13000593 50.56685730 H 40.01332893 48.64581112 51.26425110 N 41.71469085 53.05755986 49.55510225 H 41.87161842 52.05049251 49.47004575 O 40.18445190 54.61887093 50.29569009 O 41.58886059 49.88754823 49.56593583 O 41.10792122 47.68828728 49.75490043 H 46.53094460 47.00922484 47.22848127 NAME = C16H24N6:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C16H24N6/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20/h1-6,11-16H2 # SMILES : N#CCCN(CCC#N)CCCCN(CCC#N)CCC#N # Smarts: Unknown # Reference code: RISFAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.34582220 22.62314662 27.22340850 C 28.37297288 22.36323929 29.13548271 H 27.41732829 22.00655013 28.71760301 C 29.23578416 21.16790726 29.57496200 H 29.47531572 20.54758993 28.69648607 H 30.20171835 21.53351497 29.95011798 C 27.51302211 19.50747858 30.16775721 H 27.41580795 19.59054641 29.07688509 H 26.56313662 19.87811957 30.59573475 C 27.64628512 17.99443852 30.47923323 H 26.79593099 17.44846552 30.04143097 H 28.56559646 17.60915785 30.01493117 C 27.69340173 17.70187388 31.90491657 C 28.59709146 20.83595557 31.94396553 H 27.70758147 20.44179262 32.45206715 H 28.49084119 21.93545777 31.93264403 C 29.80929882 20.46418147 32.83134614 H 29.61423967 20.78906831 33.86533966 H 29.92854929 19.37245316 32.85398152 C 31.05780991 21.07426977 32.39357930 N 28.66130409 20.28654880 30.59525139 N 27.73505970 17.51191849 33.05122465 N 32.03623866 21.58618808 32.02947769 C 29.08593715 23.23713465 28.10138709 H 30.04159670 23.59379442 28.51925822 C 28.22314701 24.43249688 27.66194899 H 27.98362737 25.05278532 28.54044860 H 27.25720709 24.06692000 27.28677868 C 29.94596642 26.09288261 27.06921784 H 30.04312414 26.00982902 28.16009568 H 30.89584575 25.72216540 26.64129123 C 29.81282381 27.60592544 26.75771232 H 30.66322652 28.15183492 27.19550032 H 28.89354781 27.99129096 27.22201414 C 29.76571999 27.89847969 25.33202554 C 28.86185378 24.76452087 25.29296073 H 29.75133790 25.15873869 24.78485840 H 28.96815098 23.66502191 25.30424101 C 27.64961929 25.13628272 24.40561441 H 27.84469521 24.81148616 23.37159597 H 27.53030149 26.22800585 24.38306269 C 26.40114422 24.52608724 24.84333681 N 28.79764190 25.31388762 26.64169374 N 29.72406506 28.08843769 24.18571783 H 28.11305919 22.97723676 30.01344659 NAME = C15H10O2(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17) # SMILES : OC(=O)c1c2ccccc2cc2c1cccc2 # Smarts: Unknown # Reference code: QQQFDJ04 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 60.04944116 55.61997061 53.46709890 H 59.83072888 54.96963153 54.31166154 O 59.52695750 57.10053003 56.99333345 C 59.13883978 57.59630053 54.69723263 C 59.70902938 57.00440094 53.54692807 C 59.08939067 59.78495595 53.57196805 C 58.19669253 59.60123912 55.85786430 H 57.97296100 59.01089007 56.74407194 C 59.99272095 57.83861656 52.40110449 C 58.81790283 58.97174512 54.73649323 C 57.88042713 60.93676520 55.83786054 H 57.40526389 61.39119073 56.70711298 C 59.67450951 59.19896737 52.44607622 H 59.88538659 59.82170283 51.57421332 C 58.74940381 61.17020574 53.59520489 H 58.96361035 61.76980576 52.70940195 C 58.84259833 56.72122800 55.87411216 C 58.16204633 61.73559294 54.69719670 H 57.90480747 62.79450189 54.70186532 H 59.25679009 56.46952077 57.69021602 H 61.36186184 55.48415325 50.32368278 C 60.62706246 55.09732754 52.33679620 H 60.87472444 54.03657325 52.29993027 C 60.59309970 57.25411959 51.24661800 H 60.80090377 57.89706730 50.39019868 C 60.90362446 55.91938126 51.21146994 NAME = C17H18O6:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H18O6/c1-10(18)13-9-12-7-5-6-8-14(12)17(15(19)21-3,16(20)22-4)23-11(13)2/h5-9,11H,1-4H3/t11-/m1/s1 # SMILES : COC(=O)C1(O[C@H](C)C(=Cc2c1cccc2)C(=O)C)C(=O)OC # Smarts: Unknown # Reference code: RIYLIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.61622637 33.73447874 32.68977057 C 36.36671073 32.98821479 33.95956152 C 37.42578174 32.55597772 34.69141489 C 34.90599882 32.80025979 34.29395125 C 34.26268179 31.74404641 33.39220941 C 38.02838520 33.88255145 32.14612200 H 35.35755874 36.74110368 35.18889709 H 34.38843692 33.75789080 34.13011187 H 33.21184220 31.61757864 33.67953062 H 34.30626423 32.06307889 32.34557487 H 34.77794861 30.78191058 33.50557280 H 38.52675252 32.91159969 32.02052112 H 37.96176789 34.38225665 31.17532025 H 38.65150567 34.49220857 32.81541532 H 38.40554359 32.68135024 34.22618194 O 34.64228158 32.33140579 35.62583849 O 33.48609806 31.80819815 37.84224135 O 34.46463301 35.09667679 36.12931715 O 36.63025637 35.00866767 36.80423437 C 35.57604889 34.46936619 36.56481114 O 34.31671190 33.65655698 38.85698502 C 37.52404803 31.99076445 36.02993532 C 35.28658246 32.94416795 36.73739913 C 36.57030736 32.18572424 37.05813947 C 34.30466153 32.86638277 37.93518908 C 36.82301720 31.67122127 38.32869710 C 37.98577764 30.94872537 38.60171269 C 32.56359684 31.65663810 38.94232941 C 34.59868155 36.52311953 35.95021971 H 36.11347092 31.84715886 39.13605010 H 31.92009724 32.54042813 39.02733897 H 31.97368822 30.76865767 38.70167872 H 33.10813589 31.51765941 39.88458982 H 34.88305307 36.99844903 36.89637738 H 33.61483329 36.86673007 35.62108176 C 38.70562059 31.28873395 36.33572294 C 38.93222831 30.75277064 37.59789169 H 38.15281058 30.55297605 39.60304498 H 39.84899425 30.20035416 37.80138856 H 39.45459454 31.16619531 35.55198384 NAME = C7H7BO3:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H7BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,10-11H # SMILES : O=Cc1cccc(c1)B(O)O # Smarts: Unknown # Reference code: ETOLAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) B 39.76458084 43.59965753 32.44986812 O 38.68442920 43.28577665 31.66447542 C 41.04475116 44.17814354 31.74310618 C 41.05085205 44.37539746 30.35209513 C 42.21423241 44.51828086 32.44404156 H 40.16009902 44.12206853 29.77320424 H 42.26534544 44.38394857 33.52816347 O 39.64940355 43.38531357 33.80592014 H 40.43686606 43.62606982 34.31315609 O 43.03226450 45.51444441 27.54201988 C 42.17068303 44.88888912 29.68994895 C 43.32420053 45.21931220 30.41914217 C 43.34232528 45.03240692 31.79582571 C 42.12142838 45.07681344 28.22207445 H 44.18673101 45.61813039 29.88501857 H 44.23260980 45.28505131 32.37162163 H 41.14937860 44.77758449 27.75392632 NAME = C10H11BrO3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H11BrO3/c11-4-5-12-8-2-1-3-9-10(8)14-7-6-13-9/h1-3H,4-7H2 # SMILES : BrCCOc1cccc2c1OCCO2 # Smarts: Unknown # Reference code: QUBPUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.97421209 48.63755041 48.42880323 H 37.32789885 48.85175035 47.56155596 C 37.13931547 48.24598432 49.63239573 H 36.51003553 47.37574039 49.42665984 C 41.42480904 46.48015712 45.85149411 C 41.53520294 47.58462558 45.00076820 H 42.26622149 47.55033915 44.19471767 C 40.72583698 48.69274568 45.21158641 H 40.81032860 49.55679598 44.55408230 C 39.80636571 48.72175168 46.26648818 H 39.18888618 49.60322937 46.42013578 O 42.25144283 45.40456396 45.61930659 H 40.27924412 43.78157411 46.44333384 H 42.77067991 43.56625934 46.31503823 C 39.68573182 47.61497582 47.10965437 C 40.49069242 46.47618420 46.89717238 O 38.82002465 47.51841670 48.16512220 O 40.32192348 45.40571034 47.74222353 C 40.91442924 44.20238330 47.24145066 H 40.94139752 43.50135061 48.08472928 C 42.30707513 44.47850499 46.71035128 H 42.94588652 44.88802214 47.51146442 H 38.57318302 49.53676207 48.64850140 H 37.75767636 48.06118619 50.51504728 NAME = C17H19N3O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H19N3O2/c1-20(2)15-8-4-13(5-9-15)12-18-19-17(21)14-6-10-16(22-3)11-7-14/h4-12H,1-3H3,(H,19,21)/b18-12+ # SMILES : COc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)N(C)C # Smarts: Unknown # Reference code: ROGFID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.11943141 32.03892735 19.39876723 H 22.72807007 30.32790064 19.17353203 N 26.01317471 24.61045843 21.31212142 N 26.53944333 23.45242509 21.76949829 O 26.18918336 22.27201549 19.82626429 O 28.79083327 17.62716598 23.29930674 H 24.83260214 26.35537917 19.79106882 C 26.11554095 25.64109798 22.08487941 H 26.61691897 25.56650600 23.06892619 C 26.57691302 22.30494195 20.98645043 C 27.15273977 21.11264157 21.68523767 C 27.72284853 20.10774362 20.88445734 H 27.72331076 20.24990842 19.80448339 C 28.26485709 18.96572076 21.44852328 H 28.71578605 18.18932685 20.83163237 C 28.23618741 18.78546860 22.84151336 C 27.65110915 19.76488172 23.65495627 H 27.59037317 19.63790660 24.73348184 C 27.11906006 20.91585533 23.07076462 H 26.63348278 21.64282503 23.72356044 C 28.78163655 17.39077475 24.70438356 H 29.34207569 18.16748624 25.24841428 H 29.27387228 16.42374416 24.84566666 H 27.75439974 17.33682272 25.09824274 H 27.01997348 23.44567382 22.67279931 H 24.31145016 30.95458298 18.63984642 N 24.06072195 30.76984524 20.75443918 C 24.57569291 29.52760125 21.06611764 C 24.45173571 28.43222193 20.17074006 H 23.96691215 28.56589585 19.20658483 C 24.94080893 27.18011425 20.49474651 C 25.59000006 26.94185812 21.72245664 C 25.72772442 28.02782597 22.60318638 H 26.23543076 27.87990777 23.55850985 C 25.24261186 29.29023885 22.29190924 H 25.38574344 30.09608171 23.00751627 C 24.34484447 31.90527660 21.61083460 H 24.00733425 31.72011958 22.64124154 H 23.80078904 32.77841596 21.23730588 H 25.42060074 32.15772943 21.64304891 NAME = C17H20N2O5S2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C17H20N2O5S2/c1-3-22-12(20)10-18-16(25)19-13(15(21)23-4-2)14(24-17(19)26)11-8-6-5-7-9-11/h5-9,13-14H,3-4,10H2,1-2H3,(H,18,25)/t13-,14-/m0/s1 # SMILES : CCOC(=O)[C@H]1N(C(=S)NCC(=O)OCC)C(=S)O[C@H]1c1ccccc1 # Smarts: Unknown # Reference code: ROHFEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.54781954 38.73087812 44.95746589 H 39.63179546 39.88074436 43.95815255 O 41.43392168 40.52791971 46.71240332 C 40.94461877 40.81975347 45.37156308 H 40.43316469 41.79206535 45.39315503 C 40.02034723 39.69303631 44.96780939 H 39.16698481 39.61381126 45.65307008 H 41.04625686 45.72265170 53.92220993 H 41.24363357 44.92770977 52.34359295 S 43.79255749 40.58111739 51.43756948 O 44.75809870 42.69088731 54.38835547 O 42.66805127 42.43796607 46.66814848 N 45.07523680 42.83593096 50.78673098 N 43.64824647 41.95484269 49.15995914 H 43.88932337 42.79418229 48.59404403 C 45.63240992 42.79422379 52.14213819 H 46.04442186 41.80449230 52.35970281 C 44.16131586 41.83020581 50.38863415 C 42.71218912 41.00177431 48.62361326 H 41.82158083 40.90938831 49.26713775 H 43.14868149 39.99073755 48.58325691 C 42.29086499 41.43103510 47.23047749 S 45.00301819 44.59954565 48.66445820 O 46.36999250 44.65051353 50.87559429 O 43.65477849 43.92800869 52.82588928 C 45.46686481 43.98667622 50.12260339 C 46.75269032 43.86789405 52.04024247 H 47.70224046 43.36973816 51.79029911 C 46.94094974 44.75938536 53.23660851 C 47.83530275 44.37326654 54.23984106 H 48.41522147 43.45622541 54.12537735 C 47.97828745 45.14644605 55.39061122 H 48.67293110 44.83413584 56.16973571 C 47.23640637 46.31901026 55.54060223 H 47.35117155 46.92686255 56.43775485 C 46.35362511 46.71508516 54.53439018 H 45.78163331 47.63674398 54.64110738 C 46.20223025 45.93853695 53.38625173 H 45.51727802 46.24759175 52.59824484 C 44.62060240 43.09336924 53.25553302 C 42.70619031 44.36348153 53.83774121 H 43.27302786 44.79004345 54.67708492 H 42.16816703 43.47917417 54.20653154 C 41.78428306 45.37131058 53.18908488 H 42.34418154 46.24145349 52.82291181 NAME = C12H24N2O4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C12H24N2O4/c1-7-17-11(15)9(13(3)4)10(14(5)6)12(16)18-8-2/h9-10H,7-8H2,1-6H3/t9-,10+ # SMILES : CCOC(=O)[C@H]([C@H](C(=O)OCC)N(C)C)N(C)C # Smarts: Unknown # Reference code: ROJYIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.51984755 8.27556087 22.58005681 H 8.52045879 7.91388336 21.54430546 N 7.11073058 8.44917138 22.94008416 O 8.11507048 5.31633882 22.39508445 C 6.32129757 9.06233533 21.88154811 H 6.50135708 8.53663373 20.93520307 H 5.25515035 8.96774689 22.12917869 H 6.53667138 10.14049624 21.72558767 C 8.39532487 5.91954131 23.41225417 O 8.11559781 5.47793543 24.66836581 C 7.43670531 4.19560800 24.76064077 H 6.84696076 4.26759126 25.68250200 H 6.76192417 4.09504786 23.90112346 C 8.43278266 3.05073689 24.82161327 H 9.13482137 3.18459205 25.65480790 H 9.00262553 2.97643752 23.88731001 C 6.82078509 9.03232136 24.24586071 H 7.37962666 8.51615179 25.03418892 H 7.05344515 10.11269422 24.31729799 H 5.75009100 8.89546091 24.45064851 C 9.32483973 9.57961669 22.63491551 O 9.60456660 10.02122266 21.37880386 C 10.28345905 11.30355013 21.28652889 H 10.87320359 11.23156687 20.36466766 H 10.95824021 11.40411027 22.14604620 C 9.28738170 12.44842124 21.22555639 H 8.58534300 12.31456607 20.39236177 H 8.71753884 12.52272060 22.15985965 C 10.89937929 6.46683676 21.80130895 H 10.34053771 6.98300633 21.01298074 H 10.66671923 5.38646390 21.72987167 H 11.97007338 6.60369721 21.59652115 C 9.20031684 7.22359725 23.46711285 H 9.19970561 7.58527474 24.50286421 N 10.60943380 7.04998674 23.10708550 O 9.60509375 10.18281938 23.65208520 C 11.39886680 6.43682278 24.16562155 H 11.21880730 6.96252438 25.11196659 H 12.46501403 6.53141122 23.91799097 H 11.18349299 5.35866187 24.32158199 H 9.82000266 13.39780321 21.07530007 NAME = C9H8N4:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H8N4/c1-6-3-7(2)13-9(5-11)8(4-10)12-6/h3H2,1-2H3 # SMILES : N#CC1=C(C#N)N=C(CC(=N1)C)C # Smarts: Unknown # Reference code: QUDFUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.33047932 15.23481998 21.98952625 N 19.19686372 14.66650383 21.45813892 N 15.99950415 15.55136350 22.21501263 C 13.59066101 15.47431848 22.36313789 H 13.05731016 14.61682961 22.80007362 H 12.98048710 16.36468039 22.57942662 C 14.94971306 15.60781741 22.96962645 C 15.08060927 15.85468677 24.45471888 H 14.16106904 15.62306051 25.00227762 H 15.92378833 15.27071211 24.85520962 C 15.41987426 17.32694294 24.48645901 N 16.59812209 17.74018850 24.14629023 C 17.52964426 16.91449646 23.57613917 C 18.89320269 17.29224818 23.80396096 N 19.99610805 17.58712887 24.03337475 C 17.24797901 15.88461825 22.66758005 C 14.36770390 18.31607603 24.87025437 H 14.75638976 19.33599845 24.80097411 H 13.48904210 18.22169062 24.21383166 H 14.01436692 18.12369078 25.89435627 NAME = C20H22N2O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H22N2O/c1-14-7-8-20(16(12-21)13-22)11-17(23)10-18(19(20)9-14)15-5-3-2-4-6-15/h2-6,14,16,18-19H,7-11H2,1H3/t14-,18-,19-,20+/m1/s1 # SMILES : N#CC([C@]12CC[C@H](C[C@@H]2[C@H](CC(=O)C1)c1ccccc1)C)C#N # Smarts: Unknown # Reference code: RUGHIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.59610859 23.14060967 21.21800306 C 17.62169109 21.34079351 21.89819810 H 16.63211659 21.67241610 21.58370081 C 17.78393368 20.09509378 22.50398298 H 16.92338174 19.44639453 22.66545276 N 26.75498170 23.56726413 19.48741768 N 25.24463567 19.98100598 21.45370293 C 23.49534307 22.95039473 20.70799100 C 22.26106441 22.02482135 20.92514548 H 22.61028873 21.11812447 21.44648121 C 21.19652764 22.68145975 21.84805171 H 20.80282167 23.57779646 21.34458268 C 20.01054229 21.76745693 22.08736635 C 19.05752791 19.68560826 22.90547964 H 19.19400092 18.71471444 23.38173408 C 20.15908098 20.51506918 22.70096844 H 21.14542522 20.17490195 23.02119070 C 21.80746544 23.15903056 23.18567119 H 21.05679805 23.67347834 23.79653826 H 22.17232282 22.28700131 23.75381539 C 22.97254412 24.08714134 22.92990080 C 24.05277552 23.49578778 22.04354986 H 24.51498997 22.66893592 22.61045546 H 24.82405539 24.25595287 21.86644705 C 21.64569853 21.59011181 19.58047265 H 22.34256773 20.92201574 19.04592369 H 20.75882342 20.97299900 19.77986674 C 21.27054137 22.76072945 18.65985894 H 20.47929537 23.34714147 19.15905153 C 22.47674581 23.68852903 18.45379623 H 23.21634363 23.18219199 17.80795082 C 23.12749167 24.12245907 19.77094295 C 20.70340188 22.26139400 17.33049230 H 21.44616281 21.65944864 16.78501891 H 20.41218530 23.09776136 16.68005773 H 19.81616422 21.63250300 17.48649658 C 24.64362355 22.09795067 20.01955515 H 24.27063480 21.72978591 19.04988334 C 25.83472130 22.90277410 19.73210774 C 25.00263992 20.91851023 20.81214788 O 23.03697714 25.21821082 23.37685282 H 22.17191141 24.58405220 17.89233523 H 22.44075513 24.78619387 20.31838663 H 24.02291868 24.73042583 19.57611428 NAME = C15H17NO2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H17NO2S/c1-12-2-6-15(7-3-12)19(17,18)16-9-8-14(11-16)10-13-4-5-13/h2-3,6-8,10H,4-5,9,11H2,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CC=C(C1)C=C1CC1 # Smarts: Unknown # Reference code: XAXTIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.19534774 27.27076547 24.41739652 H 29.08366610 26.68725018 24.16746637 H 27.43157790 26.70737479 24.95689932 C 27.72638419 28.33547339 23.40894208 H 28.30383375 28.45574472 22.49002975 H 34.20943038 25.70734453 26.19472472 H 36.27869490 27.15940195 25.63633623 S 31.00513298 27.28458019 29.56193277 N 30.13312435 28.40708849 28.71815848 O 31.18772126 27.83022521 30.89081643 O 30.35746519 26.01038129 29.32908880 C 29.62474374 28.09795702 27.36785820 H 30.36010206 27.54740839 26.75268441 H 28.71890670 27.47862525 27.42897911 C 32.60465859 27.23024712 28.77318835 C 33.61661254 28.09857009 29.19256037 H 33.45184312 28.74058008 30.05638614 C 34.83653354 28.10556496 28.51877261 H 35.62657495 28.77999543 28.85252396 C 35.07117613 27.25650471 27.42871002 C 34.04368103 26.38718350 27.03210670 C 32.81894508 26.36624497 27.69367538 H 32.03670709 25.66825965 27.39965041 C 36.40069273 27.24790258 26.72393099 H 37.01166963 26.39317778 27.05136443 H 36.97278517 28.16028756 26.93146927 C 28.74433996 29.67950808 25.50234167 H 28.60747724 30.71831105 25.18867314 C 28.34000696 28.70507605 24.68309009 C 30.41163369 29.84910464 28.87786355 H 29.95841706 30.22826856 29.80694741 H 31.49636423 30.06530989 28.93558978 C 29.80352774 30.42242795 27.63905441 H 29.74674717 31.49493130 27.46145263 C 29.36393043 29.46912724 26.79336411 NAME = C26H17NO2S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C26H17NO2S/c28-27(29)17-13-15-18(16-14-17)30-26-22-10-4-1-7-19(22)25(20-8-2-5-11-23(20)26)21-9-3-6-12-24(21)26/h1-16,25H/t25-,26- # SMILES : O=N(=O)c1ccc(cc1)S[C@]12c3ccccc3[C@H](c3c1cccc3)c1c2cccc1 # Smarts: Unknown # Reference code: RUJBII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 63.43067953 54.71337630 72.82623380 C 63.66556763 54.89243989 71.45407622 C 62.39548106 54.95748999 70.62684551 H 62.58920441 55.06963298 69.55429646 C 61.27417652 55.93579758 72.56442012 C 61.37201037 53.51707319 72.33046085 C 60.68247506 52.39775376 72.78184169 H 60.47423337 52.25739759 73.84195733 C 60.25060117 51.43856789 71.85702056 H 59.70987333 50.56043562 72.20867021 C 60.50789545 51.60148283 70.49785190 H 60.16863560 50.85076765 69.78459724 C 61.20250590 52.72921006 70.04446162 H 61.40651453 52.86131618 68.98119479 C 61.63191767 53.68191656 70.95897380 S 61.54454480 54.37823626 74.93238110 C 62.19427018 55.72368084 75.86490737 C 61.96762276 55.61994349 77.25313228 H 61.43096215 54.75736598 77.64872830 C 61.55878797 56.08666760 71.19829762 C 61.04044439 57.15965713 70.48232508 H 61.26550981 57.26826075 69.42059576 C 60.21669418 58.08504756 71.13118471 H 59.80734565 58.92957186 70.57737763 C 59.90505096 57.91738384 72.47958901 H 59.24830887 58.62820516 72.98014706 C 60.42822401 56.83843513 73.20026197 H 60.16948978 56.70656387 74.24967524 C 62.88749240 56.83986386 75.36404954 H 63.07684808 56.94678427 74.30005335 C 63.34120971 57.82551400 76.23216171 H 63.87877727 58.69459415 75.86008295 C 63.10567614 57.70184962 77.59960747 C 62.41965453 56.60240650 78.11935700 H 62.25145894 56.53461743 79.19151867 N 63.58741991 58.74762681 78.51278116 O 64.19070283 59.70685307 78.02091971 O 63.36007485 58.60486067 79.71889197 C 64.50141157 54.52984320 73.69489600 H 64.32734938 54.34994188 74.75457870 C 65.80792714 54.57202227 73.19647519 H 66.64645766 54.43547471 73.87864932 C 66.04041573 54.78456039 71.83846032 H 67.06113081 54.81872363 71.45836618 C 64.96379622 54.93606495 70.95874298 H 65.13715167 55.07402264 69.89074111 NAME = C19H16N2O3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H16N2O3/c1-24-18-9-5-4-8-15(18)12-20-21-19(23)16-10-13-6-2-3-7-14(13)11-17(16)22/h2-12,22H,1H3,(H,21,23)/b20-12+ # SMILES : COc1ccccc1/C=N/NC(=O)c1cc2ccccc2cc1O # Smarts: Unknown # Reference code: RUJKOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.33374413 28.17881235 26.39481679 C 26.30513192 28.02583301 25.00793304 H 26.71749249 27.11949786 24.56453664 C 25.75504227 29.02020917 24.19618692 H 25.73414640 28.89792891 23.11409480 C 25.23282164 30.16933624 24.77759731 H 24.79789050 30.95962260 24.16691183 O 25.79686828 29.56596210 28.32958709 C 25.80813566 29.33613081 26.98051553 H 26.76627424 27.39377665 27.01073760 C 26.35243074 28.57284124 29.18452451 H 26.23927133 28.96045919 30.20189649 H 25.81314494 27.61631905 29.09811817 O 23.04758495 34.66335287 24.82127768 N 24.18810598 32.49853521 26.05872572 C 23.14112547 34.63261756 26.04056798 H 20.03715805 40.96804657 26.12120608 C 20.97916527 39.04299160 26.06379220 H 20.95140593 38.96445552 24.97632933 C 22.07599888 36.82457059 26.19095451 H 22.05730873 36.72558015 25.10509819 O 23.22092922 34.85554184 29.05717590 H 23.16793323 35.08245645 29.99933186 N 23.70722002 33.56980577 26.72412203 C 24.69925540 31.55668064 26.78281442 H 24.73860707 31.63022297 27.87979052 C 22.63606486 35.77256427 26.89816280 C 22.66858107 35.88603650 28.32282739 C 22.16123675 36.99819681 28.96240599 H 22.20036583 37.05564078 30.05380366 C 21.58993207 38.07028691 28.23923453 C 21.06004329 39.22669958 28.86662235 H 21.08956174 39.30174719 29.95463786 C 20.51415800 40.24411823 28.11277188 H 20.11017106 41.12780204 28.60699201 C 20.47212629 40.15444848 26.70093445 C 21.54805661 37.97731246 26.80906304 H 23.75467004 33.60849389 27.74658265 H 27.42133173 28.40979158 28.97460431 NAME = C16H16N2O6:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H16N2O6/c19-17(20)13-7-1-3-9-15(13)23-11-5-6-12-24-16-10-4-2-8-14(16)18(21)22/h1-4,7-10H,5-6,11-12H2 # SMILES : O=N(=O)c1ccccc1OCCCCOc1ccccc1N(=O)=O # Smarts: Unknown # Reference code: RUJSEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.05570669 24.71228156 28.25214277 O 18.57100968 24.78838293 29.29806475 O 17.34749111 22.97995689 29.42514718 O 17.33110953 26.79730952 30.50844938 N 17.48686856 24.20686563 29.36823526 C 16.25762052 25.01694677 29.36080059 C 15.12542790 24.44549436 28.78280305 C 13.93185808 25.15478989 28.72219587 C 13.87521734 26.43453865 29.27708169 H 12.94515246 27.00197727 29.24743410 C 14.99365870 27.00477136 29.87996057 C 16.21716639 26.31463314 29.92765969 H 14.91747683 27.99670486 30.31820500 C 17.27603277 28.05414770 31.20799152 H 16.98334443 28.85536197 30.51047875 H 16.52118181 27.99451760 32.01102105 C 18.65977270 28.31555105 31.77253230 H 19.37355843 28.39725135 30.93783085 H 18.63707970 29.29343945 32.27473572 H 22.86748403 27.55531790 34.20885081 C 20.50890993 27.49786698 33.31912186 H 20.80160664 26.69664536 34.01662255 H 21.26375355 27.55750863 32.51608621 C 19.12516681 27.23646710 32.75458795 H 18.41138419 27.15476872 33.58929218 H 19.14785571 26.25857888 32.25238416 O 19.21394493 30.76356305 35.22916369 O 20.43742453 32.57201685 35.10209719 O 20.45383648 28.75469579 34.01868076 N 20.29807206 31.34510368 35.15897557 C 21.52733084 30.53503870 35.16635684 C 22.65953208 31.10649025 35.74433829 C 23.85311183 30.39720685 35.80489941 C 23.90975113 29.11747058 35.24998508 H 24.83982299 28.55004141 35.27959633 C 22.79130070 28.54724005 34.64712068 C 21.56778502 29.23736719 34.59946363 H 22.57286754 32.11469378 36.14403262 H 24.72927072 30.83971518 36.27493844 NAME = C17H18O5S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H18O5S/c1-13-7-9-15(10-8-13)23(19,20)22-12-11-14-5-3-4-6-16(14)17(18)21-2/h3-10H,11-12H2,1-2H3 # SMILES : COC(=O)c1ccccc1CCOS(c1ccc(cc1)C)([O])[O] # Smarts: Unknown # Reference code: RUPBOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.19315603 36.59319465 28.25511937 H 47.69730936 36.97346933 29.12406500 H 46.16098782 37.64795148 29.67950828 S 47.54792808 42.30070291 25.28196652 O 49.01398556 42.01705735 24.65374669 O 47.75005463 43.45617259 26.11854552 O 46.55827959 42.28761836 24.22723499 C 47.29688245 40.86574226 26.30680412 C 46.39435426 39.87910714 25.91134408 C 46.22352581 38.75088709 26.71411781 C 51.06772751 42.22773327 18.35540328 H 48.59360132 41.29341333 22.73729755 H 51.56275336 43.06189612 18.86765121 H 50.00267933 42.46440003 18.24023897 H 45.83023290 40.00589536 24.98888345 H 45.51585014 37.97976361 26.40682390 C 48.02707459 40.73403137 27.49236686 C 47.84527178 39.60210626 28.27864916 C 46.94188439 38.59246641 27.90541296 H 48.72145601 41.51771519 27.79189701 H 48.41211467 39.49902736 29.20526738 O 50.17149066 41.99960052 20.82401676 O 51.23962119 41.00359490 19.09529719 C 50.89441212 39.70307387 21.03659074 C 50.82998904 39.59243405 22.44581734 C 50.98533795 38.31855950 23.01046677 C 51.18485353 37.18293349 22.22988244 C 51.24865645 37.30090252 20.84124080 C 51.11376367 38.55453903 20.25619075 C 50.60240599 40.75362883 23.38678006 C 49.11436269 40.96942433 23.64551926 C 50.71705422 41.01789268 20.35231314 H 48.65033361 40.04803450 24.03128668 H 51.09129555 40.53028198 24.34570349 H 51.02653194 41.68381348 22.99406411 H 50.95170526 38.22539418 24.09725672 H 51.29655127 36.20882805 22.70619271 H 51.40686201 36.42179466 20.21741324 H 51.16931998 38.66093369 19.17525733 H 51.53036184 42.04503596 17.38167206 NAME = C6H5NO2:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,9H # SMILES : O/N=C/1\C=CC(=O)C=C1 # Smarts: Unknown # Reference code: QUINOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.75781103 53.60617747 48.93782005 C 29.96863483 55.06870724 48.93221060 C 28.93859125 55.94395261 48.93617545 C 27.57166297 55.45459826 48.94610831 C 27.33195380 54.02345411 48.95121687 C 28.36057107 53.14638260 48.94727221 H 31.00639535 55.40299109 48.92485244 H 26.29107766 53.69887254 48.95840596 H 28.20020440 52.06868304 48.95111557 N 26.48736044 56.19339840 48.95126250 O 30.71075411 52.81897814 48.93492897 H 29.10515501 57.01956484 48.93214054 O 26.76606241 57.54888387 48.94626745 NAME = C5H6O4:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C5H6O4/c6-5-8-3-1-7-2-4(3)9-5/h3-4H,1-2H2/t3-,4+ # SMILES : O=C1O[C@@H]2[C@H](O1)COC2 # Smarts: Unknown # Reference code: PAZROZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.78385062 19.80678950 23.35409833 O 23.97399915 17.95466145 27.34804776 O 25.24368698 18.51124742 25.54655957 O 25.13337550 19.90945787 27.30353350 C 24.70492861 18.71650270 26.78767880 O 24.55007811 21.38848957 24.65088135 C 25.28388515 21.84339564 25.78761133 H 24.58529527 22.30535766 26.49372230 C 26.04500076 19.63345830 25.14744276 H 27.05079520 19.26860589 24.90724079 H 26.18239435 20.93525253 23.41804253 H 26.05120988 22.58485768 25.49044904 C 25.96848960 20.60054244 26.36238468 H 26.92863941 20.81333445 26.84739799 NAME = C18H23NO2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H23NO2/c1-19-9-4-5-13-6-7-15-16(11-13)14(8-10-19)12-17(20-2)18(15)21-3/h6-7,11-12H,4-5,8-10H2,1-3H3 # SMILES : COc1c(OC)cc2c3c1ccc(c3)CCCN(CC2)C # Smarts: Unknown # Reference code: SALPEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.53551436 18.09802687 30.32750719 H 14.47314096 18.35422224 31.39740501 H 15.34130355 17.36167977 30.17615620 H 16.71048892 18.83515393 31.31628309 H 15.77656985 20.93124416 26.27360317 H 14.01583123 21.27667024 26.29508924 C 18.98832745 20.19858997 31.89973513 C 19.15983427 21.39632699 32.90515829 N 20.39293468 22.16635890 32.72918409 C 21.47731882 21.76158176 33.60100503 C 20.29271442 23.61935795 32.53079871 C 21.14682186 24.14795294 31.33484514 C 20.36726750 24.65075835 30.09571502 C 19.31719201 23.69668493 29.56964612 C 19.28698241 22.40764200 30.04949666 C 18.15883324 21.57441358 29.92019647 C 17.10414108 21.97904875 29.04470486 C 15.96532675 21.14580276 28.91010886 O 14.93357343 21.54685406 28.08903420 C 14.84491750 20.82676323 26.85270929 C 15.85450883 19.99519645 29.69397215 O 14.71578543 19.25305503 29.51817695 C 16.85613003 19.68106871 30.64560540 C 18.00230267 20.44797429 30.77500945 C 17.21305780 23.25135916 28.41506242 C 18.25645425 24.10452634 28.71567409 H 19.98748976 19.95683915 31.50319933 H 18.65494662 19.31064418 32.45538388 H 18.29645117 22.06724509 32.80118142 H 21.62568979 20.67442148 33.54359077 H 22.41733119 22.23377103 33.28357730 H 20.59538433 24.15029704 33.45379788 H 19.23715957 23.87301508 32.36585364 H 21.83637294 23.34317485 31.03711345 H 21.78467316 24.97511363 31.67916502 H 21.09181674 24.92393537 29.30954535 H 19.85778998 25.59475177 30.35534927 H 20.10189591 22.05453309 30.67209584 H 14.63531255 19.76050162 27.02351463 H 16.41277112 23.57021962 27.74889412 H 18.25922200 25.11315538 28.29669393 H 19.11176129 20.99160253 33.93270471 H 21.30724313 22.02733890 34.66912962 NAME = C19H22O6:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H22O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-11,15-16,22H,6-7H2,1-3H3/b5-4+/t8-,9+,10+,11+,15+,16+,19+/m0/s1 # SMILES : C[C@H]1C[C@@H](C)C(=O)C2=C3[C@@]4([C@H](/C=C/C1=O)[C@@H](O)[C@H](O3)[C@@H](C4)C)OC2=O # Smarts: Unknown # Reference code: SALTIR01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.58139212 44.35682160 50.74529456 O 43.95003088 45.51626470 52.59647869 O 43.76429216 42.48173571 54.43327502 O 41.67341955 41.64084106 54.12037510 O 46.40679801 46.39186670 55.15355918 H 46.29590214 46.71393698 56.06124062 O 41.02917604 44.65636719 51.28857669 O 40.73506207 44.71265025 57.32324557 C 45.27788540 45.85376293 53.13026925 H 45.52766965 46.81068389 52.66034090 C 46.29247433 44.75765885 52.77457502 H 47.23379511 45.07069918 53.24669229 C 45.81682549 43.42480874 53.42411395 H 45.70464549 42.63751506 52.66755434 H 46.52381366 43.06265230 54.18148602 C 44.44978005 43.67062471 54.06672527 C 43.54255885 44.34603620 53.09089778 C 42.35233052 43.70224306 53.01018339 C 42.47023010 42.51123494 53.87471133 C 45.12414680 46.01565165 54.65408895 H 44.39572393 46.82080267 54.83792784 C 44.60257259 44.68157011 55.27387050 H 45.39585435 44.27490128 55.91796945 C 41.08390013 44.20848723 52.42368122 C 39.90564742 44.27760675 53.40119568 H 40.11934535 43.59566567 54.23578615 C 39.84688922 45.74200349 53.94594073 H 40.71500523 46.32066904 53.59470882 H 38.98079988 46.24217776 53.48682201 C 39.72300555 45.87028992 55.47336807 H 38.85521547 45.28855000 55.82019393 C 40.91091011 45.31554954 56.27379242 C 42.27059069 45.54361568 55.70770313 H 42.35774955 46.27916443 54.90610500 C 43.30866411 44.75366390 56.02784213 H 43.14529656 43.99531401 56.79734495 C 46.50753385 44.63867238 51.26432131 H 47.26211043 43.87210109 51.04476677 H 46.85909307 45.58721165 50.83584774 C 38.59212352 43.85431742 52.74217236 H 38.40351285 44.45090433 51.84006355 H 38.61894218 42.79529198 52.45535947 C 39.51797527 47.34103200 55.88621274 H 39.38631759 47.43048642 56.97172904 H 38.62509179 47.75182032 55.39563428 H 40.37389840 47.96646731 55.59223620 NAME = C16H20N4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H20N4/c1-11(2)13-5-7-17-9-15(13)19-20-16-10-18-8-6-14(16)12(3)4/h5-12H,1-4H3/b20-19+ # SMILES : CC(c1ccncc1[N][N]c1cnccc1C(C)C)C # Smarts: Unknown # Reference code: SAMGOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.99014746 53.91409143 39.12602799 H 22.46487248 54.87578234 39.33100299 C 22.71668253 52.73391168 39.37542960 C 22.15729603 51.48646518 39.01953759 C 20.86756582 51.52386200 38.48274074 H 20.36036544 50.60396978 38.19435601 C 20.21251710 52.74338735 38.31670184 H 19.19521992 52.77127171 37.91924282 N 24.03349286 52.75881060 39.86958192 C 22.91189813 50.19996380 39.28197701 H 23.97887694 50.44426432 39.16399228 C 22.56174881 49.07030433 38.30767579 H 21.53623377 48.70042204 38.45078685 H 23.23519232 48.21799813 38.46820459 H 22.66576123 49.38895779 37.26196541 C 22.70879906 49.75774387 40.74520089 H 23.03065577 50.53720763 41.44787007 H 23.29007189 48.84929801 40.95470533 H 21.64997744 49.53919415 40.94482098 C 25.62223651 56.74465613 39.74330742 H 25.30037980 55.96519236 39.04063825 H 25.04096369 57.65310198 39.53380297 H 26.68105814 56.96320584 39.54368733 N 27.56876959 52.56945030 41.87742204 C 26.34088811 52.58830857 41.36248034 H 25.86616309 51.62661766 41.15750535 C 25.61435305 53.76848832 41.11307872 C 26.17373954 55.01593482 41.46897073 C 27.46346975 54.97853800 42.00576757 H 27.97067014 55.89843022 42.29415230 C 28.11851847 53.75901265 42.17180648 H 29.13581565 53.73112829 42.56926549 N 24.29754271 53.74358940 40.61892641 C 25.41913745 56.30243620 41.20653131 H 24.35215864 56.05813568 41.32451603 C 25.76928677 57.43209567 42.18083252 H 26.79480182 57.80197796 42.03772146 H 25.09584327 58.28440188 42.02030372 H 25.66527435 57.11344222 43.22654290 NAME = C15H15NO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H15NO2/c17-14(13-9-5-2-6-10-13)15(18)16-11-12-7-3-1-4-8-12/h1-10,14,17H,11H2,(H,16,18)/t14-/m1/s1 # SMILES : O[C@H](c1ccccc1)C(=O)NCc1ccccc1 # Smarts: Unknown # Reference code: XIFFOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.20641276 33.62586627 26.11579246 N 33.04994218 34.84790949 26.93270095 H 33.17141123 33.94594970 26.48022692 C 31.04166877 35.68740797 25.74506169 C 31.59719546 36.60121137 24.83765885 H 32.51848169 37.12362673 25.09914656 C 30.97741902 36.84740332 23.61428601 C 29.79274078 36.18520626 23.27917750 H 29.30882061 36.37958335 22.32208656 C 29.23262247 35.27578099 24.17573647 H 28.30930300 34.75465159 23.92211656 C 29.85694770 35.02903952 25.40092063 H 29.41632004 34.31635694 26.10085669 C 31.71852665 35.41963765 27.07206212 H 31.85124343 36.35432559 27.63458427 H 31.09652120 34.74601588 27.67951663 C 34.18134143 35.56080745 27.16717009 C 35.48959134 34.77837603 26.92452608 C 35.65087355 33.34841656 29.01240697 H 34.80788336 32.76184894 28.64543613 H 31.41712597 37.56308705 22.91934780 H 35.94581266 33.00641553 26.21887793 H 36.14874471 35.47482908 26.38058775 C 36.13237199 34.42190312 28.25005638 C 36.23896567 33.03421064 30.23680063 C 37.20152761 35.17973718 28.73898019 H 37.57062885 36.02282684 28.15416799 C 37.78468019 34.87019342 29.96804377 H 38.61675555 35.46877644 30.33866275 H 35.85758710 32.19697615 30.82152680 C 37.30693072 33.79483772 30.71828026 H 37.76444351 33.54976101 31.67664599 NAME = C18H18O5:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3/b9-8+ # SMILES : COc1cc(/C=C/C(=O)c2ccccc2O)cc(c1OC)OC # Smarts: Unknown # Reference code: SAPCAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.16258642 36.69137045 33.07987338 H 15.37363844 36.49961873 29.74724558 O 21.55181200 33.15387272 24.37805765 O 23.17143521 31.67704872 25.98374245 O 22.80186327 31.55929914 28.59990072 C 19.93057516 33.70980946 27.67174408 C 20.17004126 33.79923899 26.28849481 H 19.48354731 34.38130906 25.67769547 C 21.25845376 33.14261135 25.71011283 C 22.13851437 32.39143068 26.51628502 C 21.89613858 32.30346022 27.90778070 C 20.80238411 32.95348504 28.47681608 H 20.62584475 32.88621002 29.54681101 C 20.67712494 33.87349868 23.51259722 H 21.08364709 33.73920732 22.50557833 H 19.65333497 33.47001471 23.54854956 C 24.29030169 32.44918992 25.51713592 H 24.72975732 33.02515314 26.34570027 H 25.02198669 31.72268727 25.14913787 H 23.99935078 33.12658121 24.70233851 H 17.40039633 34.15325437 34.40866829 H 18.23936308 34.01848666 32.10596665 H 18.88484835 33.92755500 30.27063846 C 22.60141341 31.41427635 30.00218692 H 21.64068973 30.92329672 30.22438685 H 23.42129398 30.77997887 30.35270598 H 22.64484541 32.38543163 30.52097215 O 16.51629069 35.85258537 28.96154009 C 18.77880352 34.41291050 28.20327831 H 18.18321542 34.97346075 27.47704385 H 20.65715322 34.94697693 23.75785255 C 15.52317138 36.03727752 31.55391051 C 15.05689963 36.10269563 32.87998527 C 15.72719291 35.43222103 33.88936198 H 15.35411987 35.49188102 34.91226387 C 16.87912952 34.67790486 33.60950938 C 17.34628406 34.60672447 32.30804242 C 16.69484567 35.27436094 31.24776160 C 17.15558721 35.22703617 29.85190583 C 18.34997484 34.45998662 29.48754490 NAME = C14H16N2O4S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H16N2O4S/c1-7-11(13(18)20-3)12(16-14(21)15-7)8-4-5-9(17)10(6-8)19-2/h4-6,12,17H,1-3H3,(H2,15,16,21)/t12-/m1/s1 # SMILES : COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(c(c1)OC)O # Smarts: Unknown # Reference code: XIMBAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.42742303 7.56891160 27.83945828 H 21.04240598 8.06758954 26.84299213 H 22.62687113 7.73029338 26.09742734 C 22.50767704 9.60716769 27.15087181 O 22.36138174 13.62265623 22.92518459 C 20.99820489 13.53529287 23.33713644 H 20.40827057 13.94152323 22.51007539 H 20.70373195 12.49011345 23.51941757 S 20.08919090 12.60317846 28.11634206 N 21.42268176 10.45717209 27.29321911 N 22.73654931 12.22716282 27.93074707 C 21.48277248 11.75541693 27.76686617 C 23.76224961 10.14461455 27.20481763 C 23.08426703 12.66375396 25.07229843 H 22.06159853 12.57505501 25.43218677 H 20.81594474 14.12753654 24.24664398 H 20.48190162 10.08288744 27.23718245 O 26.11573198 9.92693554 27.41842986 O 24.88903876 8.05615671 27.04612154 C 25.02515832 9.40341561 27.23285143 C 26.12413535 7.31789286 27.08403002 H 26.61828598 7.43426560 28.05662711 H 25.84250013 6.27374836 26.91914756 H 26.80687500 7.66132362 26.29696349 O 24.86852729 13.86506463 22.09539411 H 23.99467704 14.06919832 21.71394591 C 23.91487016 11.65858693 27.26472532 H 24.78705074 11.87714129 27.89412927 C 24.16008506 12.27601722 25.88900429 C 25.46548390 12.43709134 25.41812895 H 26.30263986 12.13265846 26.04470949 C 25.70526411 12.96196802 24.14626905 H 26.72066846 13.09185922 23.77375617 C 24.64213350 13.34096537 23.33438815 C 23.32194604 13.19299495 23.80895765 H 22.78294911 13.19583497 28.23010735 NAME = C15H23NO3S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H23NO3S/c1-12(2)16(15(3,4)5)14(17)11-20(18,19)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 # SMILES : CC(N(C(C)(C)C)C(=O)CS(=O)(=O)c1ccccc1)C # Smarts: Unknown # Reference code: SAQNIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.16398619 35.92055891 19.71746121 H 28.39184231 36.80223971 20.31596932 C 27.22025630 35.99467959 18.69008166 H 26.71602286 36.93868085 18.48417714 C 26.91208564 34.86252379 17.93188021 H 26.16644436 34.92093331 17.13944271 C 27.55127462 33.65055404 18.19281281 H 27.31138566 32.75085841 17.62746617 N 32.67254325 31.07441673 19.49848649 O 31.42098375 29.93609466 17.92005966 O 29.87035925 32.09249858 20.89726994 C 31.67632674 30.95844007 18.55128755 C 33.25325914 29.81663426 20.09955758 C 32.13515303 28.78705673 20.35905031 H 31.30453946 29.25350127 20.90572825 H 32.54224092 27.98084558 20.98307522 H 31.74133856 28.35183273 19.43879193 C 34.33663933 29.22984840 19.17715424 H 33.90856489 28.97214676 18.20150163 H 34.76456811 28.31999038 19.62017753 H 35.16098240 29.94134513 19.02313845 C 33.84914801 30.14316283 21.48548897 H 34.73524403 30.78926467 21.45587855 H 34.16310470 29.20212226 21.95349179 H 33.09716862 30.60721362 22.13652680 S 29.34002628 32.04110898 19.54303410 C 30.74519575 32.15870720 18.36989715 H 30.30847575 32.12843747 17.36626670 H 31.19061735 33.13702836 18.56584024 C 33.48381986 32.32091912 19.60619130 H 34.42132341 31.97564261 20.05351419 C 32.92680668 33.38018870 20.56766259 H 32.08698119 33.94459142 20.14250769 H 33.71629064 34.10547865 20.80966537 H 32.57349861 32.92162827 21.49681125 C 33.89377819 32.90036937 18.24366551 H 34.31710416 32.11820943 17.60098883 H 34.66089819 33.67279574 18.39150963 H 33.06461303 33.37155128 17.70022705 C 28.49861528 33.59225124 19.21691358 C 28.81119270 34.71464242 19.98645376 H 29.53549946 34.62796216 20.79536888 NAME = C22H22ClNO2S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H22ClNO2S/c1-17-9-11-19(12-10-17)27(25,26)24-15-20(22(16-24)13-5-6-14-22)21(23)18-7-3-2-4-8-18/h2-5,7-13H,6,14-16H2,1H3/b21-20+/t22-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1C/C(=C(/c2ccccc2)\Cl)/[C@]2(C1)C=CCC2 # Smarts: Unknown # Reference code: SASBIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 56.26046813 68.43504318 61.24265418 C 58.23300524 68.04908698 62.11143127 C 58.56294196 68.46976793 63.54600464 C 58.86415957 67.19582231 65.67788704 H 58.89815453 66.10311897 65.81372385 H 58.65269200 67.61851121 66.67294207 C 57.80637353 67.61515391 64.62539394 H 56.98759009 68.19708436 65.06580259 H 57.34725990 66.73792364 64.15730485 Cl 58.31687510 66.77976691 59.75079322 H 59.31290323 74.62048533 57.93341692 H 57.63288852 72.94455850 58.17193627 C 56.93210690 72.29666896 61.43097597 C 57.84047233 73.16992668 62.04014938 H 57.86920151 73.24625198 63.12597736 C 58.67314664 73.95243523 61.24632238 C 58.62200512 73.88067878 59.84503764 C 57.69945097 73.00454237 59.25909433 C 56.85683954 72.21282155 60.03852873 H 56.12579431 71.55075842 59.57719825 H 57.55824280 69.50776452 60.67045400 C 58.07518923 69.93847177 63.53088840 H 57.82187984 70.31105114 64.52839835 H 58.85518290 70.59049386 63.09147039 N 56.88033857 69.86380462 62.68433099 O 54.80781850 70.77495117 61.64731076 O 55.77541813 71.82905629 63.73813389 S 55.93801915 71.21284353 62.43829916 C 58.81133353 67.05600220 61.42224335 C 59.84770139 66.11908381 61.90932051 C 61.18320172 66.25941357 61.50493812 H 61.44755574 67.05336955 60.80646319 C 62.16447443 65.40763678 62.00604291 H 63.20163385 65.53489982 61.69597509 C 61.82234601 64.39673950 62.90760093 H 62.59153454 63.73288922 63.30189892 C 60.49151201 64.23347230 63.29349387 H 60.21612876 63.43850671 63.98658592 C 59.50834966 65.08552483 62.79210793 H 58.46819544 64.95807666 63.08944069 C 60.00544746 68.37067014 63.97471653 H 60.80709325 68.82219815 63.39114941 C 60.16120441 67.71460096 65.12686306 H 61.11800591 67.55354173 65.62295645 H 59.37323582 74.64047701 61.72306016 C 59.53536687 74.72824043 59.00156620 H 60.58774484 74.44842938 59.15587160 H 59.44473789 75.79206720 59.26201119 NAME = C14H13NO2(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H13NO2/c16-13-9-5-4-8-12(13)14(17)15-10-11-6-2-1-3-7-11/h1-9,16H,10H2,(H,15,17) # SMILES : O=C(c1ccccc1O)NCc1ccccc1 # Smarts: Unknown # Reference code: XIZCEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 7.43904842 29.67048677 20.61638805 C 6.33421693 31.32589076 21.93099776 C 4.18596544 32.26962844 21.23798206 C 5.26102814 31.39464153 20.99636397 C 7.45940695 30.41277452 21.62923563 C 10.92061391 30.42498694 21.85413423 C 13.19224280 31.16786295 22.28988752 C 13.15453265 31.97449835 21.15307830 C 12.00043667 32.00754971 20.36500186 C 10.89169636 31.23854741 20.71221750 H 6.08308429 30.09417003 19.92673988 H 3.38248145 32.30480864 20.50351938 H 9.45288679 28.89603581 21.42113756 H 14.02105261 32.57626507 20.87957737 H 11.96712345 32.63280121 19.47271923 H 9.99496340 31.26279709 20.09138790 N 8.52398749 30.39100299 22.47526525 C 6.26780529 32.12963571 23.08485341 C 5.20137582 32.98485876 23.31789479 C 4.15932088 33.05201803 22.38098627 C 9.71598735 29.58945847 22.23049063 C 12.07860098 30.39951130 22.63767795 H 8.57016786 31.08670909 23.20907167 H 7.05855620 32.08404118 23.83527312 H 5.17379349 33.59320761 24.22029643 H 9.94029186 28.99141319 23.12589958 H 12.11059647 29.76902155 23.52835716 H 3.31660976 33.72182905 22.55371529 H 14.08797534 31.13714063 22.91030046 NAME = C21H22N2O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H22N2O3/c1-22-18(14-16-10-6-4-7-11-16)19(24)23(2)21(26-3,20(22)25)15-17-12-8-5-9-13-17/h4-14H,15H2,1-3H3/b18-14-/t21-/m0/s1 # SMILES : CO[C@@]1(Cc2ccccc2)C(=O)N(C)/C(=C\c2ccccc2)/C(=O)N1C # Smarts: Unknown # Reference code: SAWSAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.20721910 28.47546653 15.47039047 C 27.80469438 28.33150706 16.72290850 H 27.31991635 29.45204134 13.54695534 H 26.29904019 27.92335541 15.22990156 H 27.36479796 27.66664665 17.46584825 C 30.13272256 25.25790912 14.39458311 C 28.63863636 24.06144382 12.32366926 C 29.43479947 23.27534784 13.16066565 C 30.16167399 23.86443415 14.19189908 H 28.06296599 23.59970570 11.52176118 H 29.48315705 22.19639931 13.01298871 H 30.77420956 23.24563793 14.84884681 H 30.85772488 25.26884529 16.44880791 O 31.89799400 26.61073120 17.96696474 N 32.25494461 28.72563981 17.22825921 C 31.91821999 27.41157800 17.03086678 C 31.52953858 27.01485159 15.63899129 C 30.86609106 25.83844998 15.51689457 C 29.30794969 26.03346806 13.55700966 C 28.57080074 25.44019753 12.53504147 N 31.90696435 27.87162522 14.58832277 C 32.12641393 27.35775881 13.23421531 C 32.14978145 29.21076797 14.77269142 O 32.39653821 29.96376195 13.83746130 C 32.12604327 29.78021718 16.21549282 O 33.18221156 30.70994297 16.36744628 C 34.49560246 30.19938722 16.12147557 C 30.83775872 30.63080460 16.39272375 C 29.56029019 29.89125154 16.08915728 C 28.95193164 30.02471192 14.83243804 C 28.96652271 29.03934551 17.03072130 H 29.40591089 30.68086995 14.08858192 H 29.21221549 27.10206685 13.74293701 H 27.92981760 26.05846593 11.90595665 H 32.94639831 27.92813445 12.78765501 H 31.23964692 27.47286876 12.59867161 H 32.37979458 26.29616003 13.30040316 H 34.70336990 29.30009002 16.72272175 H 34.63995730 29.97313556 15.05467913 H 35.18464876 30.99722797 16.41637916 H 30.84039664 31.01451642 17.42224214 H 30.95416028 31.49006347 15.72132000 C 32.48968225 29.12902468 18.61409928 H 29.41659153 28.92307780 18.01729117 H 31.58092601 29.01238686 19.22201704 H 32.81883886 30.17109757 18.62523557 H 33.26474632 28.49259471 19.05519540 NAME = C12H11NO6:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H11NO6/c1-18-11(14)10(12(15)19-2)7-8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3 # SMILES : COC(=O)C(=Cc1ccc(cc1)N(=O)=O)C(=O)OC # Smarts: Unknown # Reference code: XOCYOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.38930565 13.45487903 20.75939764 C 22.12831022 13.52041028 19.43538649 C 23.30871226 12.58795377 21.48483611 C 22.74577677 12.63552584 18.39348162 C 23.73585253 13.01463951 22.75996655 H 23.36085917 13.95841830 23.15596084 O 20.50710090 15.28350512 19.69551298 O 21.06515140 14.54463222 17.61901778 C 21.14348684 14.54254924 18.97228212 C 20.13728196 15.49497580 17.05836075 H 21.84816554 14.18821822 21.36455659 H 20.19651066 15.35382408 15.97616799 H 20.42236384 16.51790881 17.33324497 H 19.12108814 15.29603032 17.41985835 O 23.95875334 13.09876426 18.02224640 C 23.78203601 11.35052632 20.99914555 C 24.63361188 12.31157540 17.01481385 H 23.42397947 10.95846814 20.04957847 H 25.03890656 9.63011667 21.38540021 H 24.83869783 11.30229307 17.39284418 H 24.01827273 12.23921565 16.11027858 H 25.56640226 12.84281328 16.81044268 O 26.44978159 9.19701382 23.27881924 O 26.38859500 10.68728315 24.87843850 N 26.05084323 10.25271408 23.77525297 C 24.63355840 12.26659419 23.50932591 C 24.67247043 10.58918794 21.74373383 C 25.09589435 11.06126418 22.98546908 H 24.97778941 12.59315379 24.48765028 NAME = C14H20Cl2N4S4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C14H20Cl2N4S4/c1-5-19(6-2)13(21)23-11-9(15)18-12(10(16)17-11)24-14(22)20(7-3)8-4/h5-8H2,1-4H3 # SMILES : CCN(C(=S)Sc1nc(Cl)c(nc1Cl)SC(=S)N(CC)CC)CC # Smarts: Unknown # Reference code: SAWWIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 21.55561605 30.37474576 24.44962604 Cl 24.74613617 29.56277912 22.57525441 N 24.60216654 30.19242535 26.49844799 N 21.86805464 32.85350842 23.47424498 C 24.81987125 29.34911880 24.28962669 C 24.50095217 30.39401906 25.18596738 C 22.37748938 31.78026261 24.12266717 C 20.46804662 32.84810885 23.02581257 H 20.10131809 33.88208469 23.09931055 H 19.89995340 32.23086648 23.73230897 C 20.30726950 32.31261305 21.60430105 H 19.25121032 32.35602405 21.30627891 H 20.63752579 31.26832950 21.54995836 H 20.88626977 32.90152310 20.87982763 C 22.62939529 34.07575613 23.19349020 H 22.28989425 34.45005799 22.21683066 H 23.68683195 33.80462330 23.06837582 C 22.46855735 35.15615172 24.26460595 H 23.04415708 36.04860068 23.98518608 H 22.83181234 34.80536910 25.23842144 H 21.41807784 35.45482672 24.37825503 S 25.71151435 26.31304569 26.55726722 S 28.23875555 27.97725031 26.77530685 Cl 25.04823074 28.78922173 28.64968815 N 25.19220174 28.15957530 24.72649425 N 27.92631347 25.49849174 27.75069722 C 24.97449693 29.00288181 26.93531566 C 25.29341638 27.95798162 26.03897485 C 27.41687884 26.57173751 27.10227474 C 29.32632147 25.50389100 28.19912977 H 29.69304997 24.46991514 28.12563195 H 29.89441490 26.12113340 27.49263360 C 29.48709815 26.03938683 29.62064139 H 30.54315725 25.99597588 29.91866380 H 29.15684184 27.08367038 29.67498409 H 28.90809776 25.45047684 30.34511478 C 27.16497261 24.27624423 28.03145238 H 27.50447377 23.90194261 29.00811197 H 26.10753599 24.54737724 28.15656689 C 27.32581031 23.19584824 26.96033700 H 26.75021053 22.30339937 27.23975705 H 26.96255532 23.54663072 25.98652146 H 28.37628981 22.89717320 26.84668795 NAME = C15H22N2O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m1/s1 # SMILES : O=C1C=CN2[C@@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)CCCC2 # Smarts: Unknown # Reference code: SAWYIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.81896073 28.83495278 15.03210119 C 14.40127235 29.48418264 17.06566625 C 15.15160839 29.60948272 15.73819550 C 12.85617114 29.44059928 16.87879674 C 12.27033052 28.15446766 17.47012593 C 10.74675997 28.10771482 17.35567421 C 10.13696950 29.37692619 17.95401801 H 14.72372666 28.53483863 17.51962437 H 16.23305091 29.44800314 15.92079109 H 12.63422574 29.44971392 15.78354947 H 12.72742815 27.29232769 16.96030519 H 12.56804590 28.09766125 18.53056278 H 10.34929224 27.21041779 17.85174911 H 10.46170825 28.03062151 16.29268026 H 9.05087779 29.40803891 17.78419627 H 10.29656731 29.38988786 19.04361717 N 14.94249140 30.91115474 15.10066506 C 15.22811252 31.02486941 13.77499120 C 15.49062070 32.19237351 13.11403015 C 15.39887436 33.46649724 13.79195957 O 15.67366005 34.55311604 13.28089650 H 15.72356612 32.17503233 12.05187458 C 14.81902555 33.38500594 15.20659435 C 15.14479699 32.09161459 15.95673590 C 14.34311773 31.93060335 17.26638419 C 14.79280507 30.65074189 17.97560453 C 10.78088414 30.61875286 17.34463218 N 12.23197899 30.61140978 17.50838080 C 12.81129715 31.86254650 17.02446150 H 15.17466720 34.24672836 15.78487232 H 13.72816770 33.50129726 15.09475254 H 16.22223527 32.11848047 16.22955774 H 14.57787932 32.80622696 17.88801945 H 14.30431374 30.55621842 18.95271832 H 10.39340194 31.52829594 17.82728998 H 10.50267655 30.68824079 16.26556161 H 12.58930922 31.99816585 15.94307142 H 12.30688193 32.68402505 17.55147424 H 15.88124685 30.66408489 18.14138796 NAME = C24H21NO3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C24H21NO3/c1-24(2)12-16-20(17(26)13-24)19(14-8-4-3-5-9-14)21-22(25-16)15-10-6-7-11-18(15)28-23(21)27/h3-11,19,25H,12-13H2,1-2H3/t19-/m0/s1 # SMILES : O=C1CC(C)(C)CC2=C1[C@H](c1ccccc1)c1c(N2)c2ccccc2oc1=O # Smarts: Unknown # Reference code: SAWZAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.97422440 49.02927565 53.60663768 H 36.88105457 49.49761681 52.62676608 H 36.38048100 46.64250593 57.69022570 C 35.88853367 48.35666287 54.17002214 H 34.94310368 48.29711255 53.63064319 C 36.00834588 47.75694738 55.42350036 H 35.16326123 47.23033886 55.86561446 C 36.41948469 48.95863815 59.02214807 O 37.10191024 44.52953899 56.42619890 N 39.85532475 47.57701721 58.76952979 H 40.75529879 47.72188985 59.20959828 C 38.18066752 49.09986129 54.30596527 H 39.03336831 49.62471356 53.87427765 C 38.29728812 48.49939275 55.55935030 H 39.24609578 48.56277011 56.09453182 C 37.21248237 47.82049910 56.13007680 C 37.33437639 47.15447277 57.50192846 C 37.56182760 48.18206898 58.59004905 C 38.80319015 48.39787613 59.13268601 C 38.44576806 46.12708316 57.51624427 C 39.65703699 46.39741160 58.07542958 C 40.83290327 45.46833814 58.01512260 H 41.76228917 46.06057280 57.95563112 H 40.89025425 44.90149390 58.96188040 C 40.76233691 44.48145629 56.83064900 C 41.83818593 43.40105251 57.00866450 H 42.84641706 43.84107154 57.01879245 H 41.70053869 42.84796746 57.94883755 H 41.80145320 42.67529057 56.18462893 C 40.99931245 45.22037680 55.49963131 H 41.99706417 45.68216106 55.48168648 H 40.94281088 44.51719150 54.65766825 H 40.25647284 46.00889706 55.32210068 C 39.36221402 43.83860150 56.84552363 H 39.26219183 43.19404526 57.73699669 H 39.21025477 43.18781373 55.97365195 C 38.20411269 44.82914012 56.88377867 O 36.66424768 49.98804472 59.95965095 C 39.02640307 49.46211434 60.08699875 C 40.27017945 49.78752992 60.66123561 H 41.16649515 49.22234763 60.40159464 C 40.39147129 50.83780621 61.56062946 C 37.90480746 50.23405750 60.45365525 C 38.02249584 51.29253192 61.35950620 H 41.36302861 51.07492943 61.99122243 C 39.26241106 51.59097935 61.90941380 H 39.35408369 52.41587393 62.61513351 H 37.12913026 51.86045202 61.61371553 NAME = C7H6N2O:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C7H6N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H2,8,9,10) # SMILES : O=c1[nH][nH]c2c1cccc2 # Smarts: Unknown # Reference code: FADMIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 15.81031792 28.59349032 16.20866597 H 14.19182074 29.37436674 15.27620648 H 16.36411980 28.05336024 15.54788572 H 13.64956108 32.12022872 15.81242726 C 16.43795894 28.97976814 17.41373744 C 15.84786223 30.29290672 17.71799411 C 16.00230894 31.14153154 18.81572633 C 15.29449136 32.33915527 18.82364001 C 14.44766702 32.67579517 17.75049197 C 14.29745354 31.84355662 16.64389074 C 15.02797728 30.65226835 16.63989893 H 15.38865008 33.02390648 19.66539901 H 13.89898880 33.61713547 17.78185384 O 17.28582810 28.31782427 17.99604671 H 16.65617962 30.85448077 19.63875382 NAME = C18H18N2O4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H18N2O4/c1-4-9-19-10-16(12(2)21)18(17(11-19)13(3)22)14-5-7-15(8-6-14)20(23)24/h4-8,10-11,18H,1,9H2,2-3H3 # SMILES : C=CCN1C=C(C(=O)C)[C@H](C(=C1)C(=O)C)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: SAYWEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.33630401 11.10583293 28.00791198 C 25.24831518 12.07751416 28.26377409 C 25.97783835 9.39393229 28.11976494 C 23.67764547 8.81325853 27.39459808 C 23.39145422 8.94552621 25.92509228 C 22.18703883 9.22234764 25.42363871 C 24.84657039 13.46533244 28.56441480 H 23.26809067 11.30481694 27.94368874 H 26.13222437 8.31666476 28.15068928 H 24.06575486 7.81110711 27.62776498 H 22.75622915 8.95213102 27.97978408 H 24.24953652 8.81524417 25.25932818 H 22.02098582 9.31113487 24.35085608 H 21.31808196 9.36216595 26.06996431 H 22.81312255 13.32429369 29.32850125 H 25.95350363 11.33504822 25.62467801 O 25.70469332 14.30424251 28.83265867 C 23.37542628 13.85111435 28.54437265 H 23.30190015 14.92795039 28.72204601 H 22.90636837 13.61532572 27.57862943 O 28.70207810 13.35908408 22.29114826 N 29.21341494 13.69223223 23.36473020 H 27.04191313 12.15628785 23.53487166 O 29.14853265 10.67878432 29.15917532 C 26.73528385 11.77665877 28.22725098 C 26.97034813 10.28228626 28.38674653 C 28.30115942 9.84394788 28.84380927 C 28.62173655 8.35934144 28.93616386 C 27.37909900 12.29295694 26.94205502 C 28.52053128 13.10153165 27.00021636 C 29.12680503 13.56377591 25.83720455 C 28.57740478 13.20789750 24.60656021 C 27.44059473 12.40699353 24.51496855 C 26.84843431 11.95477887 25.68871584 H 27.22529320 12.30177883 29.05814483 H 28.44472396 7.84235848 27.98251803 H 29.67637247 8.25480841 29.20711171 H 28.01077525 7.86563972 29.70538388 O 30.21791151 14.39973279 23.47244745 H 28.93504854 13.36229255 27.97241868 H 30.01282481 14.19346818 25.86528348 NAME = C20H18N4O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H18N4O2/c21-13-15-3-7-17(8-4-15)19(25)23-11-1-2-12-24-20(26)18-9-5-16(14-22)6-10-18/h3-10H,1-2,11-12H2,(H,23,25)(H,24,26) # SMILES : N#Cc1ccc(cc1)C(=O)NCCCCNC(=O)c1ccc(cc1)C#N # Smarts: Unknown # Reference code: SAZWAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 6.48572075 32.80269768 30.55352427 N 0.29634208 32.59553845 26.06814200 C 4.65860308 31.95773692 29.17969449 C 4.49078076 33.12619872 28.42273787 C 3.37139026 33.29323633 27.61471692 C 2.39459634 32.28498550 27.55911559 C 2.56282990 31.10584748 28.30759009 C 3.69125851 30.94689097 29.10017671 C 5.85516024 31.69831572 30.05537495 C 8.97463242 32.63205879 30.60557161 C 1.23955001 32.45509541 26.73730774 H 6.09517629 33.71844953 30.37235534 H 5.25259879 33.90640350 28.42637938 H 3.24729548 34.19501282 27.01767057 H 1.80615771 30.32489741 28.25495002 H 3.85113794 30.03381638 29.67164431 H 9.07705226 33.54692276 29.99986220 H 8.91228303 31.78824605 29.90120834 C 7.66470145 32.69436067 31.39986628 H 7.55259798 31.78103039 32.00081259 H 7.67096719 33.55232009 32.08681987 C 11.50300798 32.40963933 30.72047203 H 11.61511146 33.32296962 30.11952572 H 11.49674224 31.55167991 30.03351844 O 12.94139870 34.55190594 31.80994020 N 12.68198869 32.30130232 31.56681403 N 18.87136735 32.50846155 36.05219631 C 14.50910635 33.14626308 32.94064381 C 14.67692868 31.97780128 33.69760044 C 15.79631918 31.81076366 34.50562139 C 16.77311309 32.81901450 34.56122272 C 16.60487953 33.99815252 33.81274822 C 15.47645093 34.15710903 33.02016160 C 13.31254920 33.40568428 32.06496335 C 10.19307702 32.47194121 31.51476670 C 17.92815942 32.64890459 35.38303057 H 13.07253315 31.38555047 31.74798296 H 13.91511065 31.19759649 33.69395892 H 15.92041395 30.90898718 35.10266773 H 17.36155172 34.77910260 33.86538829 H 15.31657149 35.07018362 32.44869400 H 10.09065718 31.55707724 32.12047611 H 10.25542641 33.31575395 32.21912997 NAME = C20H19NO2S2(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H19NO2S2/c22-18-12-15(13-25-20(24)21-10-4-1-5-11-21)19-16-7-3-2-6-14(16)8-9-17(19)23-18/h2-3,6-9,12H,1,4-5,10-11,13H2 # SMILES : O=c1cc(CSC(=S)N2CCCCC2)c2c(o1)ccc1c2cccc1 # Smarts: Unknown # Reference code: SECSAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 26.08479957 17.18018195 27.12960462 N 25.75288116 19.47887720 25.79826791 C 21.17977362 11.54686562 27.02153448 H 21.10664031 10.51662070 26.67494971 C 22.29594403 12.33383161 26.68230634 H 23.10619647 11.90293825 26.09434099 C 22.39340775 13.64710532 27.10315974 H 23.29971907 14.19041317 26.86000867 C 23.09768137 16.53386671 26.58557028 H 24.08443817 16.07507076 26.81135420 H 22.57163525 15.91199970 25.85306934 C 25.24297678 18.30296353 26.23093383 H 23.98503860 20.18121872 24.89191630 C 25.67986296 20.44223868 23.53292971 H 25.51247629 19.46027591 23.06328952 C 27.18134365 20.74381776 23.61396828 H 27.64223587 20.65624897 22.61993083 C 27.88006966 19.81367744 24.61308496 H 28.92839658 20.11277174 24.75618412 H 27.89059756 18.78104270 24.23020689 C 27.16979745 19.81796847 25.97030737 H 27.60606329 19.09361143 26.66452527 O 20.50685587 17.22060289 29.94208423 O 21.50883192 19.18671465 30.34638513 C 21.48877675 18.19300518 29.65393283 C 22.30638835 17.89305738 28.50944346 H 22.93396038 18.70849548 28.15806258 C 22.27993278 16.70096672 27.84602504 C 21.41774591 15.63558932 28.33920014 C 20.49271817 16.01030633 29.32824658 C 19.44015988 15.16751195 29.74915356 H 18.74161253 15.55371195 30.48929300 C 19.32095846 13.91531189 29.21203525 H 18.49848084 13.26426052 29.51010820 C 20.28749733 13.42047106 28.29605757 C 20.20303138 12.08581781 27.83068245 H 19.35181945 11.48204427 28.14860712 C 21.37899882 14.26065891 27.88446131 C 25.05091282 20.42888284 24.93029273 H 25.13380857 21.42562325 25.39593981 H 25.16349541 21.18879434 22.91227130 H 27.32265403 21.79079964 23.93204046 H 27.21748075 20.81977457 26.42954093 NAME = C21H18N2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H18N2/c1-19(2)17-18(19)21(20(17,13-22)14-23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3/t17-,18+/m1/s1 # SMILES : N#CC1(C#N)[C@@H]2[C@H](C1(c1ccccc1)c1ccccc1)C2(C)C # Smarts: Unknown # Reference code: SECWOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.41746586 38.28386078 28.53480530 C 14.75726357 39.30337253 25.92643388 C 13.61139407 38.62320811 25.49633616 C 13.63541844 37.85858353 24.32893228 C 14.80022430 37.77520549 23.56698310 C 15.94341770 38.46267770 23.97999406 C 15.92075617 39.21630388 25.15112477 C 17.81416141 39.06161453 29.39132669 C 16.36520450 37.51182602 28.03028366 N 12.92392581 37.23197305 28.57908434 H 12.68946743 38.67845336 26.07365005 H 12.73720932 37.32559947 24.01822854 H 14.81885160 37.17610407 22.65696537 H 16.85885473 38.40639445 23.39105578 H 18.67456026 38.89276962 28.72870557 H 17.86808113 38.32785609 30.20740651 H 15.46413920 37.36031539 27.43240475 H 17.22418538 37.29838869 27.37897672 H 16.35690497 36.76699758 28.83802864 C 15.40709673 39.71939974 29.24484241 C 14.03609501 39.60938654 28.52900933 C 14.77790988 40.18330332 27.15879298 C 16.09412308 40.20103014 27.96338250 C 13.05548040 40.54023274 29.08082005 C 14.29322692 41.60270713 26.84316952 C 14.70275128 42.69760740 27.62158309 C 14.24700662 43.98550003 27.34757148 C 13.36987453 44.21113968 26.28777046 C 12.95562135 43.13395115 25.50572951 C 13.41458023 41.84613123 25.77836004 N 12.28300627 41.25918679 29.56785004 H 15.47269989 40.11243742 30.25791192 H 16.80731036 41.01785444 27.86959170 H 15.37020469 42.55147960 28.46893606 H 14.57690938 44.81475540 27.97295935 H 13.01245207 45.21799843 26.07347696 H 12.27250801 43.29275165 24.67146218 H 13.09121484 41.02456043 25.14299018 H 16.82112485 39.73806015 25.47641939 H 17.91740790 40.06332428 29.82987677 NAME = C21H16ClN3O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H16ClN3O2/c22-17-8-5-15(6-9-17)20(13-25(26)27)19-10-7-14-3-1-2-4-18(14)21(19)16(11-23)12-24/h1-6,8-9,19-20H,7,10,13H2/t19-,20-/m0/s1 # SMILES : N#CC(=C1[C@@H](CCc2c1cccc2)[C@H](c1ccc(cc1)Cl)CN(=O)=O)C#N # Smarts: Unknown # Reference code: SECZEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.06129098 23.79283023 28.36677272 H 33.90316487 23.97675160 27.30674927 C 33.48240282 22.67583861 28.95004746 H 32.86283843 22.01115818 28.34984562 C 33.70601448 22.40746812 30.30327787 H 33.24695159 21.53778307 30.77286444 C 34.52874622 23.24623866 31.04955728 C 35.13430766 24.36999478 30.47974203 C 36.05699302 25.21910635 31.32139313 H 34.71139542 23.02661133 32.10272454 N 32.64846272 26.24478166 26.39118664 N 36.36570914 28.47738184 26.38165663 C 35.51574896 25.83357746 28.50739823 H 35.75400824 27.27952261 30.72095136 C 34.99289815 26.55288861 27.45297511 C 33.70132485 26.35326718 26.87955643 C 35.74047440 27.62104935 26.86726804 H 35.56440531 25.46224695 32.27392374 O 40.15283907 24.27801734 26.37873721 O 39.05196780 22.91749719 27.69062522 N 39.22118349 23.99753462 27.12541067 H 36.92899116 24.60202630 31.59623423 C 37.97743243 25.28310959 28.88019168 H 37.69838445 24.30415818 29.29447530 C 39.87182201 24.90464760 30.50302708 H 39.43586851 23.92998861 30.72600199 C 41.04539209 25.29000566 31.14956704 C 38.17686052 25.06967050 27.37461312 H 37.26109379 24.69004673 26.90290525 H 41.52088906 24.63623221 31.87815161 C 36.52504223 26.49998858 30.63429689 H 37.42751998 26.89027333 31.12334088 C 36.81017647 26.28583106 29.13513476 H 37.09613481 27.25427343 28.70463511 C 39.25485767 25.73372238 29.55999556 C 41.61212419 26.52671314 30.84558209 C 41.02356570 27.36981750 29.90138662 H 41.48226727 28.32846476 29.66704613 C 39.85240957 26.96759809 29.26483619 H 39.40747226 27.63598433 28.52589055 H 38.52201715 25.96325772 26.84658768 Cl 43.07339771 27.02423116 31.64691399 NAME = C12H20O10:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C12H20O10/c13-5-1-19-11(9(17)7(5)15)3-22-12(4-21-11)10(18)8(16)6(14)2-20-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+/m1/s1 # SMILES : O[C@H]1[C@H](O)[C@H](O)CO[C@]21OC[C@@]1(OC2)OC[C@H]([C@H]([C@@H]1O)O)O # Smarts: Unknown # Reference code: SEFVAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 54.63139328 56.25747249 56.36051864 O 52.32714088 55.93986903 54.67322096 O 51.38905289 53.64101360 56.03342066 O 50.95948707 54.71756770 58.52260988 O 53.20584380 56.72082951 58.18464524 C 53.25484601 58.26600976 56.42052905 C 53.36365062 56.77356815 56.77898786 C 52.30416288 55.89130496 56.09428704 C 52.42768033 54.44859279 56.59517523 C 52.29063670 54.40635165 58.11985697 C 53.26267963 55.39762829 58.74758607 H 52.20573176 58.55055766 56.28906574 H 53.68172713 58.86196974 57.24339024 H 51.31965773 56.27532407 56.40338682 H 53.25342442 56.04770165 54.36573966 H 53.41687199 54.04846034 56.31036169 H 51.30442572 53.93498897 55.10819007 H 52.57006455 53.39505939 58.47735253 H 50.38369104 54.26192614 57.88161883 H 53.02359795 55.52981709 59.80904997 H 54.28762717 55.00133407 58.65953873 H 54.79933017 60.88268009 54.67650759 H 54.95229658 56.54641888 52.43234362 H 56.58074742 58.59083845 51.28786195 O 54.92960760 56.60067727 53.40519863 C 55.64881554 57.24259282 56.25324508 C 55.28727935 58.26196241 55.16177163 C 55.63759669 57.79519507 53.73530325 H 55.80811309 57.77820140 57.20367803 H 56.57259848 56.71344277 55.99433943 H 56.72507542 57.60073128 53.72630850 O 55.62014214 58.46402242 51.39890220 O 57.46642015 59.90571058 52.79871436 O 56.06635214 59.42047348 55.45912855 C 55.32389553 58.90514460 52.72517503 C 56.08605833 60.17837395 53.09869266 C 55.83533715 60.51713960 54.57000478 H 54.24354247 59.10545633 52.74987624 H 55.72078556 61.01546891 52.47660908 H 57.96172354 60.73750111 52.82065381 H 56.51486711 61.31138151 54.90692354 NAME = C14H22O6:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H22O6/c15-13(17-11-7-3-1-4-8-11)19-20-14(16)18-12-9-5-2-6-10-12/h11-12H,1-10H2 # SMILES : O=C(OC1CCCCC1)OOC(=O)OC1CCCCC1 # Smarts: Unknown # Reference code: SEGROL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.09056509 46.30816835 47.09146561 C 38.23966526 46.15635597 46.43123206 C 36.52894236 47.66683850 47.08772851 C 35.74474235 47.81770352 48.38290591 C 35.65704617 47.86188165 45.85197176 H 37.37773372 48.36665388 47.06363895 H 36.41913642 47.69103674 49.24149428 H 34.99607213 47.01107173 48.43881708 H 33.32486457 48.69782207 47.21295566 H 36.27020494 47.76784544 44.94515711 H 34.90553067 47.05645127 45.82428153 O 38.55655143 44.40548125 43.92875552 C 35.04691110 49.18487803 48.43018261 C 34.16481133 49.41281391 47.19692087 C 34.96070306 49.22987955 45.89952155 H 35.80753882 49.98178121 48.48699550 H 34.45163362 49.26188630 49.35118705 H 33.71853013 50.41746188 47.23093445 H 35.71801318 50.02777112 45.81875947 H 34.30473525 49.33945596 45.02422772 C 42.34564299 42.37866234 40.46790985 C 40.94411726 41.93653177 40.90448610 C 40.68814713 42.24977970 42.38623548 H 43.10022123 41.76793208 40.99201080 H 42.48563074 42.19083830 39.39333840 H 40.80441707 40.86077563 40.72630043 H 41.36714335 41.65605810 43.01953945 H 39.65976448 41.98356973 42.66725880 O 38.48775033 44.78578435 46.51330900 O 38.93277552 46.97492913 45.88860388 O 39.76084316 44.49687511 45.90965672 O 40.81032516 43.98988984 44.10874964 C 39.58716343 44.30237635 44.53900663 C 40.93351356 43.72841085 42.66759128 C 42.33123713 44.17411367 42.26283314 C 42.58677984 43.86005059 40.78156180 H 40.16958257 44.33857984 42.16298417 H 43.06627202 43.64594506 42.89141678 H 42.44885872 45.24809675 42.46366904 H 43.61363608 44.14944248 40.51646671 H 41.92086246 44.47850418 40.15636383 NAME = C14H21N3O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H21N3O2/c1-13(2)9-14(3,4)16-12(15-13)10-5-7-11(8-6-10)17(18)19/h5-8,12,15-16H,9H2,1-4H3 # SMILES : CC1(C)NC(NC(C1)(C)C)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: SEKJAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.24308903 24.14058463 16.74129389 H 21.10870668 25.26431738 15.36400960 H 20.94695189 25.86569379 17.03314212 H 22.82242701 27.58184180 16.55870677 O 26.70635892 20.31311701 10.91838951 O 28.35230436 19.91626186 12.30045257 N 23.62701144 24.42192123 15.53407509 H 23.18605757 23.50888052 15.67976990 N 25.50601955 23.98499970 17.09839645 H 25.18737539 23.04365260 17.34672325 N 27.30716515 20.48864087 11.98138811 C 25.07165339 24.28000816 15.73106114 H 25.51553416 25.25726148 15.47089716 C 22.99513498 25.40998584 16.43960345 C 23.48162802 25.22281967 17.90446488 H 22.94071809 24.35207928 18.31150393 H 23.17537837 26.08755300 18.51377526 C 24.99800461 24.94479477 18.10643316 C 25.85763193 26.22031845 18.05615373 H 25.86242471 26.69711674 17.06968954 H 26.89673607 25.97406294 18.30854112 C 25.64732247 23.26547443 14.75539689 C 26.83960671 22.58779726 15.05244973 H 27.33545191 22.78617110 16.00086934 C 27.38701876 21.67975583 14.15155224 H 28.30920022 21.14551676 14.36789311 C 26.73311785 21.45470213 12.94238828 C 25.55357069 22.11926333 12.61453889 H 25.07652792 21.92063594 11.65766449 C 25.01714392 23.02421924 13.52498968 H 24.09960310 23.56042272 13.28975876 C 25.19661427 24.29330404 19.48023907 H 24.85145690 24.95965540 20.28209701 H 24.62713673 23.35510222 19.55820052 H 26.25824607 24.06844634 19.64927386 H 25.48809339 26.96271857 18.77624178 C 23.25717778 26.82443179 15.89270159 H 24.32335221 27.05468101 15.78908055 H 22.79982845 26.92601238 14.90044171 NAME = C15H19NO5(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H19NO5/c1-14(2)15(18)10-8-12(20-4)11(19-3)7-9(10)5-6-16(15)13(17)21-14/h7-8,18H,5-6H2,1-4H3/t15-/m1/s1 # SMILES : COc1cc2c(cc1OC)CCN1[C@]2(O)C(C)(C)OC1=O # Smarts: Unknown # Reference code: SEKLAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.68402692 21.44460235 16.20392322 H 19.32987693 20.58634760 16.44966029 H 17.94597029 21.58761397 17.00948608 H 18.16067542 21.24601269 15.26364201 C 22.60588752 24.94206435 22.44326019 N 22.66132337 24.15685381 21.31402785 C 22.49499428 22.71838682 21.31949621 C 21.17118401 22.38479586 20.63217037 C 21.07717952 23.07357607 19.28971312 C 20.28253472 22.51801296 18.27217082 C 20.19369598 23.09964679 17.01158490 C 20.94546699 24.27287366 16.73640554 C 21.73296177 24.82072281 17.74053346 C 21.78851463 24.24458504 19.02114719 C 22.62763650 24.91606208 20.08646297 O 20.82975015 24.76573420 15.47124780 O 23.94409015 25.05202308 19.52255244 H 23.33753143 22.24625415 20.79092253 H 22.51578163 22.39377150 22.36646590 H 21.07468808 21.29718588 20.50177967 H 20.34110438 22.69885527 21.28771501 H 19.73505909 21.60078192 18.48363855 O 22.67626649 24.58961805 23.60011158 C 22.05216126 26.28442419 20.64348128 O 22.47949534 26.25342146 22.04860260 C 22.64538517 27.53189194 20.01312042 C 20.52377253 26.32058703 20.63443493 C 21.58102277 25.93189236 15.15437439 H 22.33790576 25.70027951 17.53645120 H 23.73850860 27.54260624 20.07593127 H 22.36148249 27.60050215 18.95576385 H 22.25920092 28.41964950 20.52954869 H 20.09814087 25.41544218 21.08596085 H 20.18243950 27.18631605 21.21536090 H 20.13745884 26.40359773 19.61163460 H 22.66348568 25.75927509 15.26499298 H 21.35380697 26.15520757 14.10746465 H 21.28366937 26.78780306 15.78224853 H 24.53265101 25.36484871 20.23047171 NAME = C10H14O6:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H14O6/c1-5(11)15-7-3-13-10-8(16-6(2)12)4-14-9(7)10/h7-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m1/s1 # SMILES : CC(=O)O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2OC(=O)C # Smarts: Unknown # Reference code: XUDHEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.99849575 34.80148444 21.27977562 O 22.62808633 33.38254147 17.99684395 O 21.76398453 34.66488335 16.32959757 C 23.72628353 35.42048587 18.83605165 H 23.46427273 36.42061640 19.22513392 H 24.12609851 35.53521984 17.82186880 C 22.50899091 34.50749257 18.90411637 H 21.56312924 35.03000845 18.72617568 C 22.61043907 33.92894480 20.32121241 H 22.13990764 32.93867871 20.38554369 C 22.20804758 33.60481149 16.71625810 C 22.38230589 32.36278228 15.88293088 H 21.98743909 32.53824945 14.87926943 H 23.44716976 32.10225877 15.82180296 H 24.86859807 31.51385175 24.58204219 O 24.73631632 34.80148283 19.65079309 O 24.10672390 33.38254172 22.93372506 C 23.00852910 35.42048711 22.09451667 H 23.27054017 36.42061733 21.70543387 H 22.60871435 35.53522155 23.10869961 C 24.22582083 34.50749269 22.02645243 H 25.17168284 35.03000774 22.20439334 C 24.12437227 33.92894427 20.60935673 H 24.59490287 32.93867773 20.54502610 O 24.97084423 34.66488307 24.60096850 C 24.52677503 33.60480887 24.21430778 C 24.35251094 32.36278201 25.04763704 H 24.74737806 32.53824979 26.05129870 H 23.28764611 32.10226224 25.10876400 NAME = C22H20N2O4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H20N2O4/c25-21(23-19-7-3-1-4-8-19)27-15-17-11-13-18(14-12-17)16-28-22(26)24-20-9-5-2-6-10-20/h1-14H,15-16H2,(H,23,25)(H,24,26) # SMILES : O=C(Nc1ccccc1)OCc1ccc(cc1)COC(=O)Nc1ccccc1 # Smarts: Unknown # Reference code: SENFOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.01960437 38.09520367 37.21828465 N 29.56276089 37.65389245 35.60248494 H 30.14629919 36.82473639 35.57482405 C 28.35997045 36.61319677 33.80905198 H 29.05545135 35.77419050 33.87641409 C 27.33723854 36.59340358 32.86600386 H 27.24030056 35.73573218 32.20053064 C 26.44346557 37.66227072 32.77299710 H 25.64231478 37.64824947 32.03518017 C 26.59118223 38.74718486 33.63773654 H 25.90102458 39.58880878 33.57680926 C 27.61063807 38.78347848 34.58896603 H 27.72101087 39.63051759 35.25938875 C 28.50641183 37.70702768 34.67842207 C 29.92336154 38.57998683 36.55001303 C 31.52030951 38.97518605 38.26165698 H 31.77666355 39.94520476 37.81412059 H 30.72224339 39.14180164 38.99811469 C 32.71713877 38.31373933 38.87930243 C 33.67975089 36.82692835 40.53716245 H 33.55275221 36.16238006 41.39294231 C 32.57112680 37.45713570 39.97690293 H 31.57799676 37.28172964 40.39287284 C 33.99813316 38.52705179 38.35640776 H 34.12513240 39.19160075 37.50062857 C 35.10675642 37.89684413 38.91666632 H 36.09988629 38.07224888 38.50069563 O 38.28898766 35.70530669 42.11152258 O 36.65829175 37.25878969 41.67527023 N 38.11515225 37.70011286 43.29105147 H 37.53160576 38.52926261 43.31872229 C 39.31795157 38.74081544 45.08447459 H 38.62246796 39.57981981 45.01711655 C 40.34068561 38.76060882 46.02752007 H 40.43761537 39.61826965 46.69300829 C 41.23446078 37.69174282 46.12052333 H 42.03561389 37.70576610 46.85833759 C 41.08674038 36.60682655 45.25578778 H 41.77689857 35.76520309 45.31671382 C 40.06727763 36.57052926 44.30456570 H 39.95689935 35.72348725 43.63414759 C 39.17150754 37.64698224 44.21510738 C 37.75455399 36.77401989 42.34352152 C 36.15758047 36.37880078 40.63190684 H 35.90123508 35.40878352 41.07945075 H 36.95563952 36.21218431 39.89544222 C 34.96074487 37.04024102 40.01426737 NAME = C19H18Br2O8:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H18Br2O8/c1-23-11-5-9(13(20)17(26-4)15(11)25-3)7-27-19(22)10-6-12(24-2)16-18(14(10)21)29-8-28-16/h5-6H,7-8H2,1-4H3 # SMILES : COc1cc(COC(=O)c2cc(OC)c3c(c2Br)OCO3)c(c(c1OC)OC)Br # Smarts: Unknown # Reference code: SENGUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.74767369 24.39307606 25.39376389 C 31.47018285 23.44942066 26.20541732 H 30.71031425 22.82647236 26.68824945 H 32.07129054 23.96433463 26.96752990 H 32.11639642 22.81809291 25.57696002 Br 35.03097642 26.75808612 16.22661989 O 35.08927275 31.56050746 20.00699749 O 33.05337172 26.07321095 18.46976032 O 33.38946964 26.92839963 20.54422806 O 32.00502812 26.49031050 26.70394937 O 33.38631556 28.33819933 25.30765050 C 34.99114437 30.44166693 19.23701243 C 35.55166632 29.36996828 17.13111281 C 34.91850916 28.18244378 17.46414323 C 34.29093479 28.13010947 18.73145725 C 34.34465205 29.24987167 19.58517644 H 33.83680470 29.17102223 20.54065692 C 34.54951220 31.49113192 21.32412410 H 34.75189224 32.46558071 21.77849434 H 35.04093491 30.70137830 21.91431511 H 33.46220127 31.31488007 21.30886732 C 33.52433697 26.93615542 19.18145881 C 32.60138925 25.84787736 21.07145281 H 33.09521847 24.89105940 20.84276963 H 31.62528966 25.82315090 20.56401656 C 32.43875951 26.03384142 22.55682465 C 31.70310785 25.11101293 23.30474103 C 31.53439598 25.26428688 24.69037225 C 32.11931110 26.36212399 25.34172214 C 32.86372098 27.29719601 24.59578170 C 33.01751881 27.12274728 23.21859778 H 33.59962246 27.82590941 22.63155697 H 29.93107309 26.78924998 26.79189128 H 30.92654681 28.28978988 26.74380976 C 34.11383269 29.32552307 24.58733784 H 34.43819500 30.05826806 25.33288436 H 33.47934734 29.82441351 23.83634041 H 34.99877047 28.89711845 24.08989213 C 30.86750236 27.25978770 27.12704729 H 30.90059782 27.27568931 28.22162549 O 36.31861523 31.48228323 17.41857426 O 36.27886874 29.64336243 15.99911757 C 35.58657611 30.47085485 17.97761680 C 36.54711097 31.05219207 16.06101198 H 35.85286390 31.58981807 15.39044300 H 37.59478005 31.23590796 15.79435269 NAME = C9H13N3O4S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C9H13N3O4S/c1-11(2)17(14,15)12-7-10-6-8(12)4-5-9(13)16-3/h4-7H,1-3H3/b5-4+ # SMILES : COC(=O)/C=C/c1cncn1S(=O)(=O)N(C)C # Smarts: Unknown # Reference code: XUPWOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 124, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.68487065 14.48995517 23.42727565 N 19.10373006 12.51498264 24.90152568 N 19.35925725 12.41140042 22.21475168 N 18.17087782 11.53793732 20.53439777 C 18.23730016 12.51167711 21.42135253 H 17.53259043 13.32623877 21.54111020 C 20.04371774 11.24775980 21.81016853 C 19.26952777 10.75750882 20.76594047 C 17.67534117 12.18911909 24.94840050 H 17.43499030 11.30257576 24.33761226 H 17.08990439 13.04474313 24.60151591 H 17.40882612 11.98345560 25.99236262 C 20.00080725 11.49721204 25.45986664 H 19.74097380 11.36952488 26.51842059 H 19.89868444 10.52744684 24.94725341 H 24.94333037 6.55871664 22.61121019 S 19.61369920 13.41076639 23.62506711 O 23.74304054 9.94227800 23.59609540 O 21.03138746 13.60878578 23.73962792 O 23.51853906 7.99070960 22.44259178 C 21.28284835 10.79343393 22.37749517 H 21.83607209 11.48876138 23.01105512 C 24.76550635 7.55858877 23.01667422 H 25.57857634 8.23950933 22.73480948 H 24.69739496 7.52440076 24.11152338 C 21.83306870 9.57470060 22.18268806 H 21.36342765 8.80358643 21.57291718 C 23.11362886 9.23942323 22.82324034 H 21.03695192 11.83741313 25.39396883 NAME = C10H9NO3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H9NO3/c1-13-9-3-2-8(7-12)6-10(9)14-5-4-11/h2-3,6-7H,5H2,1H3 # SMILES : COc1ccc(cc1OCC#N)C=O # Smarts: Unknown # Reference code: SETFED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.47432767 31.37474699 19.47110939 C 25.18816196 32.11326141 23.24581651 C 24.74348716 30.80459524 23.27647847 H 24.98108512 30.08528921 22.49365574 C 26.40006243 31.82788411 21.20446095 H 27.20085154 32.37857838 20.69462851 H 26.81438548 30.87080403 21.56320786 C 25.32237057 31.56424787 20.24136980 O 25.30027454 34.27238281 24.15977131 O 23.76364231 28.10074151 23.55961395 C 23.93514115 30.35572855 24.33911528 C 23.57264078 31.23851026 25.35645692 H 22.94283442 30.88786985 26.17547425 C 24.00931108 32.56274174 25.33254433 H 23.72027947 33.24272047 26.13049018 C 24.81731109 33.01498166 24.28558491 C 24.95298346 35.22767586 25.16248966 H 25.32853318 34.92458607 26.15180758 H 25.43779256 36.15971972 24.85829281 H 23.86392363 35.37936275 25.21031112 C 23.47833722 28.95794705 24.38050095 H 22.82490064 28.71586043 25.25708490 NAME = C19H19NO6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H19NO6/c1-4-25-18(22)14-9(2)8-12-15-16(20-26-12)13-10(17(21)19(14,15)23)6-5-7-11(13)24-3/h5-7,9,14,23H,4,8H2,1-3H3/t9-,14-,19+/m1/s1 # SMILES : CCOC(=O)[C@H]1[C@H](C)Cc2c3[C@]1(O)C(=O)c1cccc(c1c3no2)OC # Smarts: Unknown # Reference code: SETLOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.15130386 20.90490733 18.32105047 O 41.15109246 22.81321547 19.60827873 O 38.59919352 21.44373739 21.20365476 O 39.23320270 20.06357520 19.51828307 O 38.44304737 24.08332278 20.52031931 H 38.54177669 23.30976846 21.12417666 C 38.39977659 24.51108721 18.17995171 C 37.32201700 24.29958894 17.39316883 C 36.45860928 23.09580716 17.44076711 H 36.59176790 22.51487114 16.51146825 C 36.83742559 22.22851648 18.67425244 H 36.40702037 22.71341908 19.56419546 C 38.38554167 22.18973024 18.90488105 H 38.88021088 21.84815981 17.98393007 C 38.90008091 23.61895950 19.23783391 C 40.44068014 23.75344299 19.28170810 H 42.78618432 24.64046745 20.09258322 C 36.22597959 20.83237500 18.53753030 H 36.33565704 20.24759332 19.45953175 H 36.69686644 20.26449241 17.72220648 C 38.75222000 21.21839672 20.00920838 C 39.61965311 19.05260680 20.49394129 H 40.40694943 18.48557599 19.98407005 C 38.44444129 18.16894932 20.87062174 H 37.67616451 18.73849501 21.40765864 H 38.78870525 17.36043589 21.52999981 H 37.99276764 17.71308922 19.98012433 H 40.04408152 19.55989403 21.36868576 O 37.23262045 25.28919378 16.47665662 O 40.22579095 28.18767511 17.18836599 N 38.33351469 26.18409519 16.65643099 C 40.93330790 27.32434370 17.95596358 C 40.31850104 26.07756632 18.20926954 C 39.02035402 25.67661531 17.67384433 C 41.00696180 25.11812505 18.99570688 C 42.27784287 25.40399178 19.50666088 C 42.85930883 26.64192754 19.26339575 H 43.84197140 26.87455896 19.67330827 C 42.19770939 27.60066491 18.49354147 H 42.67259624 28.56190879 18.31063189 C 40.79341746 29.46067250 16.89437401 H 40.96176227 30.04981253 17.80966550 H 40.05630656 29.96896089 16.26591777 H 41.73996202 29.36210350 16.34007210 NAME = C17H22N2O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H22N2O2/c1-4-5-11-15(20)19-16(21)12-17(2,3)18(19)13-14-9-7-6-8-10-14/h5-11H,4,12-13H2,1-3H3/b11-5+ # SMILES : CC/C=C/C(=O)N1C(=O)CC(N1Cc1ccccc1)(C)C # Smarts: Unknown # Reference code: SEVYEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.09084778 28.06029635 38.00749048 O 46.36675943 23.76864594 40.61165950 O 44.21614133 26.99115138 42.43607634 N 45.47707517 25.08881413 42.35045401 H 42.73505938 27.45306430 36.46850645 C 42.73557832 27.29439287 37.55481947 H 44.59811148 28.34650218 37.85514264 H 44.79962598 26.60236329 37.64121273 C 44.16566053 27.36492529 38.11612916 H 43.64320905 27.94249230 40.19362990 C 44.20179590 27.21083502 39.60015232 H 45.41777240 25.46739784 39.73204835 C 44.84857494 26.23280400 40.25617271 C 44.79063620 26.17302223 41.72961002 C 46.13120788 23.96844506 41.78848852 H 47.49480191 23.15079650 43.22656974 H 46.27734631 21.99917788 42.64704943 C 46.43408861 23.04009646 42.95120795 H 43.67606864 23.15794225 42.88466654 N 45.37651508 25.00754895 43.76986889 C 45.48980932 23.53381413 44.05929572 H 46.37660896 26.81137657 43.75893842 H 47.38026043 25.51804820 44.42976946 C 46.35026436 25.92261247 44.40318749 C 45.91319354 26.34902124 45.78479499 H 43.87258732 26.65998874 45.19159884 C 44.58072187 26.71316087 46.01793155 H 43.14114878 27.41792129 47.45626497 C 44.18019686 27.13536638 47.28478639 H 44.78712391 27.53166091 49.32189455 C 45.10352675 27.20324807 48.33181062 H 47.16053600 26.89654239 48.91405189 C 46.43341857 26.84820776 48.10321778 H 47.87152205 26.13225702 46.66212645 C 46.83267285 26.42088351 46.83541743 H 44.10283842 21.85051924 44.01094289 H 43.40243062 23.37436290 44.62393629 C 44.08300930 22.94127801 43.88131868 H 46.03329882 22.14071376 45.59430163 H 45.33833955 23.64525285 46.23279238 H 47.01391870 23.61268650 45.63824839 C 46.00096314 23.23052354 45.46397577 NAME = C20H22N2O2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H22N2O2/c1-4-8-18(23)22-19(24)13-20(2,3)21(22)14-16-11-7-10-15-9-5-6-12-17(15)16/h4-12H,13-14H2,1-3H3/b8-4+ # SMILES : C/C=C/C(=O)N1C(=O)CC(N1Cc1cccc2c1cccc2)(C)C # Smarts: Unknown # Reference code: SEVYIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.77887602 47.25009316 41.55856377 H 18.01829126 46.28797469 40.75701604 H 17.74493575 46.10318791 42.51422383 C 17.78585181 46.82557386 41.68986446 H 18.86455874 48.70145420 41.19331205 C 18.77788064 47.90693292 41.94072206 H 19.49422823 47.26333330 43.83406222 C 19.55802550 47.99263865 43.02829268 C 20.49284438 49.12589770 43.19161182 H 17.01643428 52.02079221 43.03279624 C 17.04668878 51.10639104 43.62421339 H 15.27164665 50.27798770 42.74487853 C 16.08161840 50.13914917 43.46260285 H 14.32709758 48.10465399 43.35162809 N 21.00009589 49.28939205 44.51821570 N 20.37075389 48.64208183 45.62470005 O 22.99489382 50.47479366 44.12948855 C 22.25774989 49.84836146 44.85565479 H 22.33292404 50.26306255 46.97120994 C 22.52232624 49.41426738 46.29627298 C 21.53133308 48.25991239 46.51471167 H 19.04000131 49.11649868 47.16513131 H 19.80197096 50.55541999 46.45592254 C 19.36625029 49.56678942 46.22147829 C 18.18606651 49.75587743 45.30371556 H 18.86439300 51.67449603 44.65328619 C 18.09208194 50.91119470 44.55123554 C 16.12151438 48.94268521 44.22326480 C 17.19091347 48.73750633 45.15884098 H 18.04280608 47.32065691 46.56859342 C 17.22623904 47.51278248 45.87493101 H 16.31084558 45.61341639 46.24933454 C 16.25895758 46.54706777 45.68905277 H 14.44170761 45.98853701 44.63882763 C 15.20181586 46.75734622 44.77630182 C 15.13782583 47.93320683 44.06162764 H 22.36157126 47.03692878 44.89611443 H 21.34284957 46.14660219 46.04575029 C 22.09203389 46.94324831 45.95600013 H 20.80039930 48.99755857 48.45223535 H 21.99283678 47.69547813 48.53431177 H 20.32686014 47.31823209 48.07084715 C 21.12602727 48.06669123 47.97225587 H 23.57593497 49.13409006 46.40351648 H 22.99263825 46.64285344 46.50813809 NAME = C21H16ClNO:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H16ClNO/c22-17-13-7-8-14-18(17)23-20(16-11-5-2-6-12-16)19(21(23)24)15-9-3-1-4-10-15/h1-14,19-20H/t19-,20-/m1/s1 # SMILES : Clc1ccccc1N1C(=O)[C@@H]([C@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: SEWQUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.88113511 40.61542558 37.77303102 Cl 39.78231020 41.35732429 35.06085232 C 41.61852106 39.17654544 31.57782045 H 41.79192258 40.17361708 31.15037666 C 42.58406647 38.94329723 32.80642886 H 42.92504159 37.89647342 32.82320188 C 40.48852584 39.23085284 32.63388892 C 43.74649186 39.87429740 32.98678849 H 47.12925046 39.92978822 32.53640633 C 45.03714335 39.42891876 32.67703533 H 45.18426463 38.39826232 32.34904965 C 41.58137842 38.13083083 30.50730698 C 42.22664298 38.35809561 29.28439793 H 42.71483220 39.31790978 29.10814693 C 42.25138587 37.37346746 28.29662773 H 42.75704461 37.56751601 27.35063495 C 41.62495189 36.14599833 28.51748675 H 41.63814940 35.37723223 27.74507537 C 40.97201828 35.91193064 29.72953800 H 40.46922495 34.96063543 29.90401931 C 40.94941940 36.89626134 30.71652980 H 40.41942407 36.71114238 31.65168474 N 41.41139934 39.16986513 33.68024973 C 41.31372245 39.08976330 35.07881182 C 40.56306374 40.01379538 35.83076359 C 40.47625532 39.89224307 37.21840037 C 41.16642728 38.87800885 37.87797339 H 41.09944150 38.79884626 38.96226336 C 41.94939372 37.98106915 37.14897766 H 42.50147218 37.19183331 37.65760385 C 42.01480547 38.08604392 35.76384941 H 42.60995902 37.37837568 35.18767412 C 45.94422350 41.60463134 33.21064853 C 46.13003091 40.28942853 32.78200220 C 43.56744443 41.19573592 33.41759392 H 42.56828947 41.55090865 33.67246550 C 44.66070791 42.05322819 33.53053946 H 44.50996643 43.07689526 33.87334293 H 46.79737241 42.27667013 33.30135477 NAME = C8H14Si2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H14Si2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2,9-10H3 # SMILES : Cc1cc([SiH3])c(cc1[SiH3])C # Smarts: Unknown # Reference code: AYEJUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.03462536 11.63439782 11.35656641 Si 10.88789342 11.33597664 13.83784486 Si 13.01351974 8.10613877 8.50598325 C 11.47349413 10.43386473 12.29730919 C 12.42791903 9.00825067 10.04651893 C 10.98488553 10.75186854 11.01121036 C 12.91652763 8.69024687 11.33261775 C 12.42653043 9.41184850 12.42619787 C 11.47488273 10.03026690 9.91763024 C 9.96231756 11.83810955 10.80086755 C 13.93909560 7.60400585 11.54296057 H 9.41121270 11.18634710 14.02997581 H 14.49020046 8.25576830 8.31385230 H 11.17741486 12.80200708 13.75417226 H 12.72399830 6.64010833 8.58965586 H 12.80724147 9.16283819 13.41992318 H 11.09417169 10.27927722 8.92390493 H 10.33377552 12.81555482 11.14383500 H 13.56763763 6.62656059 11.19999312 H 9.69965439 11.93619226 9.74062317 H 14.20175877 7.50592314 12.60320494 H 11.59195152 10.76977731 15.02780892 H 14.86678780 7.80771758 10.98726170 NAME = C16H12N2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H12N2/c1-12-15(11-17)14-9-5-6-10-16(14)18(12)13-7-3-2-4-8-13/h2-10H,1H3 # SMILES : N#Cc1c2ccccc2n(c1C)c1ccccc1 # Smarts: Unknown # Reference code: YAGJOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.00359636 29.94637467 18.70596485 H 25.16283079 30.15423966 18.04484521 C 26.96266035 28.99865574 18.34420365 H 26.86888314 28.46046536 17.40155658 C 28.04389492 28.74345508 19.19012841 H 28.79411782 28.00395736 18.91167246 N 27.33028067 31.07649350 21.99307230 N 25.90207983 32.02878556 26.43431842 C 26.49019999 30.95145367 23.08459312 C 26.96218340 31.77967216 24.09840849 C 28.14435518 32.44628133 23.61328315 C 28.35018872 31.98119707 22.29054745 C 29.40674143 32.43339884 21.49827611 H 29.54587627 32.07705411 20.47859855 C 30.09109168 33.82880743 23.38109929 C 29.03073383 33.38229606 24.16228673 H 28.88532247 33.74972045 25.17783358 C 25.32210182 30.03274375 23.10332500 H 24.50102839 30.39551567 22.46823295 H 25.59336473 29.03114451 22.74187913 C 26.37846474 31.91279504 25.37455621 C 27.20064006 30.37383318 20.75822222 C 26.12393245 30.64226062 19.90854393 H 25.39486452 31.40102214 20.19031466 C 28.16369604 29.42529072 20.40049839 H 28.99571728 29.22851421 21.07564600 C 30.27524129 33.36230017 22.06563328 H 31.11233317 33.73655600 21.47722744 H 30.79142799 34.55601008 23.79074397 NAME = C26H20S2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C26H20S2/c1-2-4-26-22-11-15-24(16-12-22)28-18-20-7-5-19(6-8-20)17-27-23-13-9-21(10-14-23)25(26)3-1/h1-16H,17-18H2 # SMILES : c1ccc2c(c1)c1ccc(cc1)SCc1ccc(CSc3ccc2cc3)cc1 # Smarts: Unknown # Reference code: SIDBOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.01661814 44.33916765 42.24870969 H 36.55864252 46.76776792 42.03234733 S 39.98791505 38.61064238 43.50492415 C 41.23369136 38.41984375 44.83689081 H 41.50546257 37.35751640 44.74204812 H 40.75430264 38.53755807 45.81779012 H 39.24192550 40.22895990 41.32463967 H 38.79497981 42.64667871 41.07463721 S 45.51636961 43.70370196 45.20560491 C 43.94212478 44.21512359 44.57869536 C 39.59867837 42.58416970 44.37287527 C 39.02656157 44.59109803 42.97195556 C 40.03172663 45.52816117 43.31741005 C 41.93138223 45.51615877 44.96691154 C 42.44497926 39.31165120 44.73213753 C 44.64639255 41.08081503 44.57523170 C 39.74520328 46.89818337 43.21679159 C 42.16594616 44.25702494 42.93352028 C 43.97341309 40.88512204 45.78537679 C 39.69869341 40.35528290 43.43201758 C 44.21583082 40.36102877 43.45361228 C 43.43020488 43.83576647 43.33001409 C 39.31902495 40.88669478 42.19080110 C 43.13374631 39.48825687 43.52793145 C 38.50819502 47.35021768 42.76209433 C 39.07081680 42.24968818 42.05238398 C 41.38736333 45.09760000 43.74356264 C 43.17951260 45.06751110 45.39049369 C 37.79188222 45.06342056 42.50116762 C 42.88922112 40.01488275 45.85890307 C 39.80975860 41.21903371 44.53055135 C 45.78717043 42.05802436 44.44376154 C 39.23327293 43.12954887 43.13273622 H 39.71705993 43.24217566 45.23322671 H 40.07094609 40.83543880 45.51440533 H 38.31458645 48.42005842 42.68512510 H 40.52587767 47.61588578 43.47128147 H 41.34533893 46.16331853 45.62067626 H 43.55902284 45.35979047 46.36995425 H 44.00891451 43.20161550 42.66197143 H 41.77494989 43.92852558 41.97102330 H 44.72496464 40.50294206 42.49841370 H 42.78974424 38.97014809 42.63231713 H 42.36242152 39.89438646 46.80744324 H 44.27556869 41.45392142 46.66518923 H 46.68324494 41.70625802 44.97734721 H 46.07212352 42.17543128 43.38978784 NAME = C27H20O:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C27H20O/c1-3-9-16(10-4-1)26-18-13-7-8-14-19(18)27(28-26,17-11-5-2-6-12-17)25-21-15-20-22(23(21)25)24(20,25)26/h1-14,20-23H,15H2/t20-,21+,22-,23+,24+,25-,26-,27+ # SMILES : c1ccc(cc1)[C@]12O[C@](c3c1cccc3)([C@]13[C@@]42[C@@H]2[C@H]4[C@H]1[C@H]3C2)c1ccccc1 # Smarts: Unknown # Reference code: SIDJUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.02593376 32.32722271 23.97567480 C 30.89559608 33.65404568 25.94038797 C 30.19927062 35.02778546 26.00366544 C 29.38934028 35.27228029 24.73850431 C 30.25079779 34.50346917 23.74693783 C 30.92984943 33.30525339 24.43921936 H 29.87083431 35.38292143 26.97888573 H 29.33257008 36.34202902 24.48866791 H 28.36666357 34.87192933 24.80817112 H 29.96873338 34.38917181 22.70174407 C 34.87815853 33.22683086 20.25911745 C 35.57542933 33.25881838 21.46762373 H 35.33032428 32.77531192 19.37617630 H 36.57604623 32.83076810 21.53128474 O 33.82739986 34.73514441 24.96437584 C 33.03693012 35.53000351 25.90966682 C 31.65267660 34.93274590 25.66472190 C 31.68705343 34.58217391 24.15574761 C 33.08658375 35.02402184 23.73247240 C 33.02824369 36.54970401 23.80379009 C 32.99678118 36.86726747 25.17063855 C 32.94653489 37.53956641 22.83652531 C 32.85644896 38.87186118 23.26387685 C 32.82480798 39.18788754 24.62453329 C 32.88259497 38.18102610 25.59848945 C 33.60730805 35.49172663 27.29230125 C 34.89251450 34.99362453 27.52846033 C 33.71461983 34.38490943 22.53430935 C 33.01577011 34.34643826 21.32010375 C 33.59573695 33.77405792 20.18839334 C 34.99965069 33.83718058 22.59943581 H 32.97284467 37.29583549 21.77426323 H 32.82087738 39.67263116 22.52518686 H 32.76483338 40.23176122 24.93257677 H 32.85966078 38.43006838 26.65961103 H 35.47384257 34.61352592 26.69082124 H 32.01212353 34.76790291 21.25924389 H 33.04201936 33.75160503 19.24964287 H 35.53852020 33.86521211 23.54437074 C 32.85402096 35.97810038 28.36933959 C 33.38032263 35.97060720 29.66077414 C 34.66305701 35.47025465 29.89158747 C 35.41464129 34.98078732 28.82236001 H 31.85001340 36.36633215 28.19652577 H 32.78453136 36.35293563 30.48974554 H 35.07338273 35.45997450 30.90126149 H 36.41586316 34.58568011 28.99537883 NAME = C22H16O2(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C22H16O2/c1-24-17-12-10-16(11-13-17)14-15-22(23)20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,23H,1H3 # SMILES : COc1ccc(cc1)C#CC1(O)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: SIFYUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.72481928 23.40897094 31.68107914 C 34.62065344 25.01661286 30.23157170 H 35.37704318 24.58175767 29.57845280 C 34.02837101 26.23686606 29.89012224 H 34.32955684 26.74228343 28.97252909 C 33.05794594 26.81660116 30.71218092 H 32.60530407 27.77035428 30.43944930 C 32.68334500 26.15286699 31.88122046 C 31.70696386 26.50131418 32.92007023 C 30.86183256 27.60383268 33.05483274 H 30.86019780 28.40315788 32.31331988 C 30.00927103 27.66605981 34.16041872 H 29.34201201 28.51991426 34.27863418 C 29.99905516 26.64525844 35.11704179 H 29.32293668 26.71121682 35.96926669 C 30.85050404 25.54187147 34.98814639 H 30.84828516 24.74245491 35.72889747 C 31.69550431 25.48432764 33.89062746 C 32.69844122 24.38806871 33.53201116 O 31.96546903 23.15127673 33.35549325 H 32.62183437 22.43497550 33.36454024 C 33.28248887 24.92577668 32.21801848 C 33.73981697 24.23463229 34.54507471 C 34.61728993 24.08838953 35.37690075 H 34.28363005 23.83221890 38.02200986 H 39.04695458 23.68996851 36.62697097 C 35.63907773 23.92305990 36.34767842 C 35.32755533 23.79952224 37.71303397 C 36.32502526 23.63827464 38.67181786 H 36.04464056 23.54627247 39.71872713 C 37.66954822 23.59818210 38.27589577 O 38.72502528 23.44480074 39.12528430 C 38.44972197 23.31722393 40.51786758 H 37.94500972 24.21273867 40.91334039 H 39.42403493 23.20709819 41.00354576 H 37.83550967 22.42751899 40.72832000 C 37.99714704 23.72161575 36.91564632 C 36.99951072 23.88081212 35.96905573 H 37.25868101 23.97864595 34.91571984 NAME = C12H8BCl:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12H8BCl/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H # SMILES : ClB1c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: RACLEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.67643484 26.34755271 35.85763111 H 33.94920808 27.03891702 35.05849787 C 33.04790714 25.13258162 35.55300207 C 32.70049779 24.25052793 36.57749300 H 32.21139863 23.30729492 36.33232987 C 32.97035149 24.55828378 37.91991240 H 32.68972839 23.85393007 38.70403664 C 33.59384068 25.76385836 38.22102736 C 33.98035380 26.31057910 39.54732928 C 33.81215461 25.74868278 40.80781243 H 33.34036306 24.77355866 40.93531456 C 34.26126020 26.45801432 41.93245177 H 34.13313621 26.02476130 42.92486959 C 34.59771948 27.58320398 39.40141890 B 34.61808902 27.89261184 37.87720565 C 33.95184351 26.66944134 37.18477612 C 34.86841509 27.70785198 41.79991359 H 35.20952068 28.24078971 42.68724380 Cl 35.26115962 29.32784881 37.09850115 C 35.03758808 28.27329222 40.52882973 H 35.51222842 29.25020559 40.42229055 NAME = C22H18N2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H18N2/c23-13-21-19-9-7-16-3-1-15(2-4-16)5-6-17-8-10-18(12-19)20(11-17)22(21)14-24/h1-4,8,10-11,19H,5-7,9,12H2/t19-/m1/s1 # SMILES : N#CC1=C(C#N)[C@@H]2CCc3ccc(CCc4cc1c(C2)cc4)cc3 # Smarts: Unknown # Reference code: SIHPII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.58926199 25.77308591 23.17109628 C 16.02937088 26.59222536 24.39390807 C 16.38097873 25.97279781 25.73012322 C 17.41060854 26.46625692 26.48622807 C 17.73059835 28.40404615 24.98020450 C 16.37056776 28.09733346 24.41775268 C 15.65236149 24.82369782 26.12793554 N 15.01720346 23.87758307 26.38100203 H 17.80955629 24.19190208 22.42624048 H 17.48265265 24.03484297 24.13761101 H 16.85575203 26.49919488 22.38910534 H 15.74794831 25.19594233 22.76363179 H 14.93558576 26.53153496 24.30488636 H 18.15182588 30.11539854 23.74885905 H 15.60736897 28.60545898 25.03320410 H 16.27272730 28.51192142 23.40474250 C 17.78180852 25.81704694 27.70102161 C 18.21985608 27.59674933 26.02576266 C 19.51557202 27.78944525 26.51335599 C 20.37768655 28.72457734 25.93598571 C 19.84242703 29.60318908 24.98529567 C 18.53101272 29.45033511 24.52641249 C 21.85875158 28.56111212 26.15712657 C 22.50859626 27.60577943 25.06818569 C 21.50493678 26.65502107 24.46460811 C 21.06063938 25.50431571 25.12920336 C 19.88206557 24.86328590 24.74143171 C 19.11044255 25.34677442 23.67715657 C 19.63735458 26.40314715 22.92484456 C 20.81204448 27.03969014 23.30887578 H 20.47964025 30.36862703 24.53928429 H 22.38405294 29.52549709 26.13446508 H 23.34492040 27.06978603 25.53756076 H 22.93284792 28.22971839 24.26985329 H 21.59191293 25.15165876 26.01512196 H 19.52012039 24.01315390 25.32240861 H 19.09514495 26.77580407 22.05427316 H 21.15834532 27.90722600 22.74525104 N 18.12180978 25.30130726 28.68874784 H 19.89566984 27.11773059 27.28290614 H 22.02621398 28.12394906 27.15041703 NAME = C12H12O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H12O2/c1-13-11-7-9-5-3-4-6-10(9)8-12(11)14-2/h3-8H,1-2H3 # SMILES : COc1cc2ccccc2cc1OC # Smarts: Unknown # Reference code: RACPAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.14038740 24.75757578 19.62058426 C 22.17599922 23.30379205 20.06361232 C 21.06394433 22.99554307 20.82244081 C 20.72230094 23.79266700 21.93623724 C 21.49862480 24.88435600 22.27250131 C 22.64477664 25.22488171 21.51328581 C 22.99083321 24.41705324 20.38400219 H 24.39378469 24.13610265 18.76348643 H 22.44132436 22.68838591 19.20216820 H 20.44751669 22.13514701 20.56218727 H 19.84335426 23.54450981 22.53111207 H 21.23562337 25.50144756 23.13343805 C 24.57324856 26.65666559 21.08471444 H 23.18909261 26.94941847 22.69787164 H 24.13924002 29.02669481 22.31660728 H 27.33193433 25.97153264 17.76218313 H 25.65044353 25.49120276 17.36777349 O 26.03572021 26.24985896 19.28153891 C 24.92064162 25.84505470 19.94913091 C 26.42947879 25.48669040 18.14698499 H 26.66206378 24.44541342 18.42227699 O 25.41457127 27.70185584 21.31422603 C 25.12296409 28.54222041 22.42477311 H 25.90614613 29.30650584 22.43195517 H 25.14951805 27.98145288 23.37290465 NAME = C24H21NO3(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C24H21NO3/c1-14-5-7-15(8-6-14)25-18-12-24(2,3)13-20-22(18)21(23(25)26)17-10-9-16(27-4)11-19(17)28-20/h5-13H,1-4H3 # SMILES : COc1ccc2c(c1)oc1=CC(C=c3c1=c2c(=O)n3c1ccc(cc1)C)(C)C # Smarts: Unknown # Reference code: SIJXOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.80133429 31.08056356 27.10519360 H 13.37840700 28.81482232 28.58663050 H 13.94050060 31.33399546 26.04542016 H 13.89321371 32.01719947 27.67566791 H 12.77524877 30.71468929 27.23422576 N 17.67659553 27.23805352 28.90326587 O 18.75815230 26.81619258 26.84813868 O 20.31457545 24.16708567 31.12955997 C 18.63395582 26.59282112 28.04208104 C 17.19473132 27.04105489 31.38477825 C 17.59425630 26.33412402 32.66591704 C 18.70786667 25.31487590 32.51191722 C 21.08383125 24.44527377 27.50072838 C 17.80042937 26.75456412 30.21187253 C 19.28875213 25.07770327 31.31540432 C 20.86668831 23.99521669 29.86767466 C 20.43999661 24.71318389 28.71383064 C 19.36965609 25.65353233 28.91781440 C 18.85442152 25.78131832 30.16704819 C 18.05046302 27.41343550 33.68683314 C 16.33851439 25.61474762 33.23230932 C 16.71954813 28.18353164 28.45707439 C 17.11793871 29.28155890 27.68578472 C 16.16964684 30.19927028 27.24428643 C 14.81127392 30.06310868 27.56527929 C 15.36569161 28.01937529 28.76887116 H 16.40509145 27.78934957 31.46187796 H 19.02862601 24.78183524 33.40734161 H 20.76106976 24.99051526 26.61477605 H 17.25148198 28.14803453 33.86109843 H 18.30207439 26.94867931 34.65026986 H 18.93614845 27.94411534 33.31670796 H 16.57182663 25.13209406 34.19158211 H 15.98808330 24.84447059 32.53431967 H 15.52155123 26.33060408 33.40139920 H 18.16741431 29.40457801 27.42736272 H 16.49513038 31.04640373 26.63822464 H 15.04386018 27.14721589 29.33682917 O 23.50117222 21.87519672 28.59547313 C 22.51170958 22.81386421 28.55947363 C 24.17830135 21.57387711 27.37823429 H 22.20231761 22.51939446 30.67954075 H 24.69441549 22.45863197 26.97360407 H 24.91759298 20.80831957 27.63286743 H 23.48678448 21.17481454 26.61967970 C 21.88550938 23.06124562 29.79069421 C 22.11129800 23.50774943 27.40876982 H 22.58606802 23.32771947 26.44774567 NAME = C8H5NO2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11) # SMILES : O=C1NC(=O)c2c1cccc2 # Smarts: Unknown # Reference code: PHALIM01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.07232269 44.23477965 46.72799139 C 43.95081182 43.17714062 47.77705483 C 43.42586393 41.89497001 47.69490742 C 43.44466777 41.11450214 48.85724296 C 43.97389659 41.61250408 50.05490436 C 44.47931176 43.67446285 48.97309682 H 43.01672428 41.51725689 46.75858661 H 43.04156829 40.10237180 48.83239629 H 43.97371519 40.97957048 50.94198509 O 45.48075851 45.85042969 49.50863560 N 44.67937081 45.31793619 47.38313637 C 44.95963454 45.06983143 48.73623447 C 44.50163941 42.90727832 50.12947937 H 44.91546642 43.30405365 51.05579976 H 44.89474543 46.19621399 46.92282134 NAME = C18H19NO2S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H19NO2S/c20-18-17(13-16-9-5-2-6-10-16)14-22(21,19-18)12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m1/s1 # SMILES : O=C1[N][S@@](C[C@H]1Cc1ccccc1)([O])CCc1ccccc1 # Smarts: Unknown # Reference code: SIMKUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.47037274 23.54853477 30.54757221 C 25.51779520 23.07509460 31.65112386 C 26.03821645 23.31388858 33.04942315 C 27.03818684 22.49225257 33.58949099 C 27.57032067 22.75105985 34.85224820 C 27.11081172 23.83943740 35.59597288 C 26.10530276 24.65465493 35.07536761 C 25.57105460 24.39151449 33.81274888 H 28.00582749 25.14090877 32.43754865 H 27.48808449 23.14735066 30.65195708 H 26.10282682 23.28466801 29.54560422 H 25.35213713 21.99883248 31.49006268 H 24.54764646 23.57045233 31.51481153 H 27.40384147 21.63867121 33.01471496 H 28.34755393 22.10197681 35.25613095 H 27.53300041 24.04895283 36.57827261 H 25.73547152 25.50182026 35.65281634 H 24.79657213 25.04005083 33.40138170 N 27.47154998 25.59699655 29.10619588 S 26.66118189 25.34627722 30.42464881 C 28.71322734 26.17639342 29.35769390 O 25.34218657 25.95180734 30.58050421 H 27.33458001 26.76349300 32.17540249 C 30.86727468 24.70118723 34.87471710 C 30.48664052 24.56762674 33.53854588 H 30.08543618 24.39234802 30.94142419 H 30.61939518 23.91550009 35.58871304 H 29.94782005 23.67392171 33.21966664 O 29.50010650 26.50688179 28.49067860 C 29.07031073 26.31101558 30.87174150 C 30.31634919 25.44449694 31.17136838 C 30.78400504 25.56319180 32.59943055 C 31.48723188 26.69725764 33.03261247 C 31.87462783 26.83250945 34.36476125 C 31.56247620 25.83542106 35.29280927 H 29.32620491 27.36608009 31.03984875 H 31.10274488 25.75531020 30.47010344 H 31.73758197 27.48043402 32.31450247 H 32.42581925 27.71835293 34.68080004 H 31.86520879 25.94193340 36.33431380 NAME = C18H14Cl3NO2S2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H14Cl3NO2S2/c1-11-3-7-13(8-4-11)25-18(16(22(23)24)15(19)17(20)21)26-14-9-5-12(2)6-10-14/h3-10H,1-2H3 # SMILES : ClC(=C(Cl)Cl)C(=C(Sc1ccc(cc1)C)Sc1ccc(cc1)C)N(=O)=O # Smarts: Unknown # Reference code: SINDOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.29041845 40.06850619 41.90765277 C 50.75282725 39.42253273 41.81606507 C 54.18695137 37.75876594 41.14556657 C 50.71547779 40.73555886 41.32837379 C 54.17883665 39.13279560 40.88086264 C 54.03096652 36.74871116 40.04138768 H 54.05920043 39.48158799 39.85406472 H 54.23383551 41.13414483 41.69011919 H 53.93972543 37.23385594 39.06225249 H 53.13686246 36.12704092 40.19459618 H 54.89182539 36.06618630 40.00063460 H 50.46544967 38.59678239 41.16359622 H 51.18215633 40.87238257 39.22900369 S 54.65559760 40.86244724 44.48812964 S 51.97295494 39.79620544 45.64686635 Cl 56.79227378 39.54049281 47.29826092 O 54.06786487 40.40150335 49.36228288 O 52.39697987 39.61917809 48.17119000 N 53.52258597 40.14315205 48.28327689 C 54.43189322 39.63408954 43.22768577 C 54.23774576 40.44698018 47.06504863 C 54.34481545 37.34434454 42.47831602 C 53.63434612 40.33031708 45.82839120 C 54.48378868 38.26350497 43.51175709 C 51.56300645 40.19632953 43.95745409 C 51.17410012 39.14994543 43.11432985 H 54.62078324 37.92285395 44.53737454 H 54.37021947 36.27805494 42.70943751 H 51.22846671 38.12216556 43.47102962 C 50.32396687 41.01774950 39.90369713 H 51.03095582 42.80749277 41.84789599 H 49.97837363 42.05089814 39.77567651 Cl 57.67264773 42.57852682 47.68291632 Cl 54.90757347 43.41363301 47.40420556 C 55.64046809 40.84167786 47.24786857 C 56.04486627 42.11814089 47.42038971 C 51.07797557 41.77498012 42.19772765 C 51.48493721 41.51787982 43.50429916 H 51.75013015 42.33893618 44.16889908 NAME = C12H10O:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H # SMILES : c1ccc(cc1)Oc1ccccc1 # Smarts: Unknown # Reference code: RAFFIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.54580437 42.44738563 38.16123652 H 45.14475276 43.15198284 40.17664564 H 44.58299477 41.94650089 38.06046619 O 47.35313866 44.34030902 40.70344738 C 47.08052223 43.76140340 39.47671801 C 48.01325928 43.73361266 38.43500436 C 48.05622497 45.53051149 40.76243750 C 47.69406410 43.06487856 37.25352620 C 46.46321680 42.42086900 37.10894988 C 48.94555488 45.68252197 41.82795020 H 48.97635076 44.22826925 38.55240281 H 46.22252151 41.89946937 36.18334161 H 48.42133920 43.04130893 36.44183616 H 49.08969043 44.85175127 42.51735976 C 48.53056533 47.77611317 40.03002355 C 47.83833073 46.57728321 39.86092204 C 49.42543159 47.93931843 41.08985250 C 49.62515288 46.88964636 41.98869921 H 47.13336380 46.45199953 39.04035291 H 49.96078468 48.87958625 41.21571106 H 48.35981848 48.59308685 39.32879263 H 50.31943848 47.00643226 42.82078773 NAME = C20H18ClNO2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H18ClNO2/c1-23-19-8-3-2-7-18(19)22-20-16(13-14-24-20)6-4-5-15-9-11-17(21)12-10-15/h2-12H,13-14H2,1H3/b5-4+,16-6+,22-20- # SMILES : COc1ccccc1/N=C/1\OCC\C1=C/C=C/c1ccc(cc1)Cl # Smarts: Unknown # Reference code: SIQXOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.72908964 35.67891781 33.25500671 C 22.64944844 38.01166084 32.55790178 C 22.05787528 36.03092467 34.45741174 H 21.95046778 35.09788749 35.02002107 H 22.64099938 36.75046747 35.05493810 H 22.11431747 38.31453515 33.45521588 H 21.05845375 36.45115526 34.25873974 C 25.13020468 32.51248943 28.63528616 H 24.73906184 31.53121174 28.33779191 H 26.22014760 32.49651586 28.47435335 Cl 27.09069904 24.34689227 33.25551943 C 25.32090700 30.75646330 31.22873114 C 24.89066725 32.11783587 31.17920618 C 25.80605551 28.65865666 32.54875380 C 25.38544548 30.03830163 32.38392576 C 26.22596805 27.83420188 31.48249153 C 26.19119786 26.77825483 34.06897874 C 25.80109021 28.09353464 33.84075827 C 26.59964353 25.99408504 32.99007351 C 26.61836972 26.51968094 31.69409116 H 26.24800933 28.22475120 30.46555138 H 25.48191943 28.70655003 34.68474378 H 25.08936411 30.54765222 33.30619251 H 26.18075928 26.35957508 35.07363930 H 25.61205789 30.28502787 30.28616183 H 26.93994541 25.89530337 30.86235368 O 24.32177675 34.75608734 28.77128310 C 24.37621233 34.27885733 30.06856211 C 24.80763327 32.88117463 30.05834017 C 24.47513441 33.65417096 27.84534023 H 24.54937089 36.98311767 29.33896439 H 23.91825958 39.35092296 29.69197000 H 25.07571178 34.01628677 27.00332437 N 24.09209338 34.94706809 31.12203609 C 23.70926018 36.27546231 31.18867652 C 23.01187104 36.67484214 32.36956748 C 24.01284544 37.27060062 30.23927578 C 22.97416872 38.97271400 31.59688468 C 23.65900690 38.60334607 30.44116160 H 24.60293936 32.60607245 32.11488307 H 22.68679417 40.01117774 31.76110384 NAME = C15H21BrN3O4P:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H21BrN3O4P/c16-14-3-1-13(2-4-14)15(20)17-24(21,18-5-9-22-10-6-18)19-7-11-23-12-8-19/h1-4H,5-12H2,(H,17,20,21) # SMILES : O=C(c1ccc(cc1)Br)NP(=O)(N1CCOCC1)N1CCOCC1 # Smarts: Unknown # Reference code: SIRXIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.65248936 34.05134758 32.68060766 H 12.99070790 33.74850178 31.52731068 O 13.54454022 35.18005783 36.11962939 H 13.77965525 34.36096294 33.88328983 O 12.00938652 35.49877704 31.22496398 C 11.36113322 36.56206394 31.92203367 H 11.03761051 37.27866166 31.15591948 H 10.46277547 36.17465177 32.44321632 H 13.11923831 37.72723762 32.38376223 P 13.04820340 36.42222049 35.47500804 O 13.47754585 39.50199264 34.74688047 O 9.16314688 38.39926869 36.57063764 N 14.24960859 37.61770764 35.79808156 N 11.63629384 37.13996040 35.97210418 N 12.82583428 36.22462489 33.84363837 C 14.38111613 38.91230402 35.33499818 C 10.36392339 36.43738540 35.75079933 H 10.46400435 35.76478226 34.88984694 H 10.10819902 35.82480430 36.63406413 C 9.26325635 37.46241832 35.50059911 H 8.28506911 36.96866902 35.43181067 H 9.45937912 37.99522405 34.54945013 C 10.40650685 39.07525960 36.77262263 H 10.67184431 39.66469339 35.87524534 H 10.24707750 39.75838389 37.61684865 C 11.53550498 38.09745311 37.07735591 H 11.32822904 37.57017751 38.02649187 H 12.47783620 38.64331304 37.18646457 C 13.47793388 35.11235272 33.14408347 H 14.37894164 35.47056921 32.61260957 C 12.29186324 37.23486546 32.92442131 H 11.76933083 38.00870055 33.49661583 Br 19.69566096 41.89553606 36.41992578 H 15.00835281 37.23636306 36.35603398 C 15.69619667 39.57822957 35.61894971 C 15.72640416 40.97910575 35.58972849 H 14.80301397 41.51265943 35.36803526 C 16.90594312 41.67482788 35.83343469 H 16.92197497 42.76289606 35.81964103 C 18.07442222 40.95645413 36.09285551 C 18.07743872 39.56194928 36.10897831 H 19.00007207 39.01576371 36.29446816 C 16.88467394 38.88011193 35.87535751 H 16.91015933 37.78967890 35.86210609 NAME = C18H16N4O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H16N4O3/c23-16(13-14-7-3-1-4-8-14)25-20-17(15-9-5-2-6-10-15)18-19-11-12-22(18)21-24/h1-10H,11-13H2/b20-17- # SMILES : [O][N]N1CCN=C1[C](c1ccccc1)[N]OC(=O)Cc1ccccc1 # Smarts: Unknown # Reference code: SIVXAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.98341815 28.71990687 35.89381915 H 36.91021118 31.45533118 30.04197445 O 35.63415457 28.38224782 30.78152251 C 35.93831133 29.03929978 34.84429263 H 35.08011970 29.71994693 34.74541307 O 35.22470395 28.07511967 28.54072496 C 37.25039286 29.70092638 34.36272778 H 37.14143626 30.75054056 34.06766391 C 35.16997531 28.75265512 29.53068311 C 34.55309864 30.14374270 29.61842670 H 34.80566077 30.63724750 28.67007847 H 33.46332247 29.98828027 29.59836576 C 34.93853764 30.99957063 30.79949037 C 36.19602869 31.61702834 30.85075743 C 37.35200631 25.56037872 32.21461176 C 37.60839709 24.68320669 31.14404850 H 37.30833332 24.97401010 30.13888605 C 38.24181245 23.46868794 31.37490606 H 38.43815219 22.79674594 30.53969171 C 38.63444768 23.10931938 32.66918101 H 39.13447836 22.15678477 32.84361933 C 38.38733204 23.97530956 33.73378372 H 38.68908535 23.70149989 34.74438179 C 37.75000561 25.19475194 33.51018682 H 37.54330056 25.85865654 34.34848123 H 37.53206403 32.89778555 31.94933880 O 39.26950944 30.00706903 32.53385255 C 36.59489360 27.85171363 33.08050901 N 37.54196169 28.88389513 33.17676444 N 38.53875373 29.05073196 32.28737958 H 38.08286556 29.62377498 35.07570832 N 36.19278207 27.08550021 30.80655673 C 36.68681352 26.84990311 31.97662204 C 34.04679549 31.20543029 31.85835793 H 33.06741106 30.72513870 31.83620886 C 34.39320550 32.02237018 32.93604338 H 33.67974561 32.18330663 33.74471645 C 35.64317998 32.64323353 32.96971398 H 35.91114829 33.29256897 33.80347180 C 36.54745682 32.43174055 31.92532195 NAME = C19H23N3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H23N3/c1-15(21-16(2)17-8-4-3-5-9-17)12-13-22-14-20-18-10-6-7-11-19(18)22/h3-11,14-16,21H,12-13H2,1-2H3/t15-,16-/m1/s1 # SMILES : C[C@@H](N[C@@H](c1ccccc1)C)CCn1cnc2c1cccc2 # Smarts: Unknown # Reference code: SIZVIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.12601092 28.74850958 27.60388338 C 17.86089413 28.17758061 27.73356626 C 17.61843535 26.88708124 27.25513441 C 18.65127533 26.17032922 26.65047185 C 19.91803335 26.74436016 26.52497387 H 19.32429549 29.74890556 27.99019501 H 17.05900363 28.74015635 28.21253469 H 16.62959210 26.44061882 27.35961670 H 18.47437575 25.15959006 26.28244455 H 20.72873726 26.17770829 26.06139059 H 21.20736529 29.25735038 24.75063635 H 20.87482318 30.54015737 25.94074043 H 25.40411171 22.73662252 24.39351389 N 26.53361281 24.40913284 28.58625924 C 25.93414919 24.31957645 27.33900732 C 26.05239609 23.33094623 26.35455648 C 25.33148802 23.49231807 25.17528523 H 26.69341233 22.46580982 26.51988207 H 23.95987616 24.70661819 24.02667084 N 25.21533796 26.21703836 28.25577544 C 26.07752655 25.53499503 29.08663083 C 24.50648617 24.61527171 24.96503572 C 24.37370420 25.61242769 25.92886770 C 25.09732084 25.44482161 27.11209340 C 24.49187145 27.44020394 28.56919001 C 23.04997629 27.17487798 29.01343751 C 22.18342135 28.44031157 29.22966719 N 21.99382609 29.29647665 28.05266926 C 21.54268971 28.66086766 26.81482470 C 22.68469564 29.31285497 30.38131737 C 21.54390268 29.70573781 25.69332244 H 26.33715281 25.93540442 30.06414948 H 23.73340323 26.47757573 25.75531619 H 24.51596012 28.08776968 27.67916699 H 25.05931073 27.96059119 29.35248627 H 23.06552651 26.59622239 29.94969584 H 22.56349442 26.52645110 28.27064220 H 21.18250019 28.06733720 29.50297265 H 22.82182409 29.86528934 27.87538943 H 22.21470262 27.83768724 26.49253617 H 22.81111175 28.72338046 31.29883179 H 21.97061444 30.12066783 30.58266835 H 23.65419804 29.78004593 30.14911247 H 22.55619149 30.10761741 25.53597195 NAME = C16H22ClNO4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C16H22ClNO4/c1-20-10-22-14-8-7-13(17)15(16(14)19)18-9-11-3-5-12(21-2)6-4-11/h3-7,14-16,18-19H,8-10H2,1-2H3/t14-,15+,16+/m1/s1 # SMILES : COCO[C@@H]1CC=C([C@@H]([C@H]1O)NCc1ccc(cc1)OC)Cl # Smarts: Unknown # Reference code: SOBDET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 10.50801564 26.44908004 31.21532348 O 10.76634303 28.51040011 26.51001713 N 12.16806046 27.48517964 28.90636064 C 8.76923430 28.95692618 27.84242196 C 10.28159295 28.76813567 27.82510974 C 10.72783489 27.58025987 28.70459453 C 9.95873036 27.59077077 30.01138281 C 8.88854671 28.35399127 30.26462338 C 8.30451012 29.30404338 29.25658689 C 12.82173299 28.62397482 29.55183645 C 14.25539854 28.29909608 29.89538647 C 15.30080759 29.15269016 29.52011068 C 14.57625831 27.13950447 30.60752189 H 12.62066121 27.27193135 28.01863365 H 10.35801415 29.18815491 25.94399903 H 8.28239095 28.02296154 27.50359749 H 10.73557137 29.69862112 28.21849862 H 10.44692091 26.66293532 28.15649050 H 8.39030389 28.26295975 31.22981405 H 7.20732594 29.27562500 29.30820197 H 12.80653478 29.55353374 28.94828295 H 12.25669366 28.84507543 30.47314035 H 15.07593163 30.05895853 28.95439983 H 13.77547316 26.45658058 30.89170706 H 7.30505529 30.57036522 25.36725075 O 8.47887280 29.99525615 26.88524929 O 6.11417491 30.17040404 27.01726930 C 7.23439968 29.87498142 26.22196516 C 6.02164760 31.54840635 27.37809232 H 8.59581657 30.34442276 29.48445411 H 5.07454179 31.67007854 27.91400666 H 6.85284973 31.85598259 28.03085498 H 6.01703034 32.19145189 26.48089739 O 18.25328982 27.50999915 30.84943629 C 16.62143847 28.86905993 29.85129084 C 16.92714664 27.70677269 30.57088156 C 15.89500679 26.83640444 30.94861971 C 18.61042429 26.34073704 31.57707691 H 17.43402348 29.53191398 29.55608522 H 16.10483464 25.92520342 31.50500621 H 19.69872994 26.37965527 31.68818777 H 18.14408626 26.32503757 32.57542538 H 18.33382064 25.42307858 31.03314619 NAME = C7H10N6O4:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C7H10N6O4/c1-4-6(10-16-12(4)14)8-3-9-7-5(2)13(15)17-11-7/h3H2,1-2H3,(H,8,10)(H,9,11) # SMILES : C[C]1N([O])ON=C1NCNC1=NON([C]1C)[O] # Smarts: Unknown # Reference code: RAGGUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.39304289 29.40208953 23.03172282 N 26.52408019 29.98403206 22.22948371 N 25.93940052 28.52644138 23.92999372 C 27.54000000 26.89427075 25.51500000 C 28.97367903 29.70305033 22.11750405 N 28.09233622 27.66151886 24.40327760 N 26.98766378 27.66151886 26.62672240 C 27.24481419 28.50596018 23.71845844 C 27.63421739 29.40206713 22.68282727 H 29.00903522 28.05615914 24.60190396 H 26.07096478 28.05615915 26.42809604 H 28.34610028 26.25909641 25.89820357 H 26.73389972 26.25909641 25.13179643 H 29.52137258 28.77364867 21.91049176 H 28.86777985 30.26633972 21.18333883 H 29.57912982 30.30473802 22.81155445 O 28.81364653 30.80320201 29.66393471 O 29.68695711 29.40208953 27.99827718 N 28.55591981 29.98403206 28.80051629 N 29.14059948 28.52644138 27.10000628 C 26.10632097 29.70305033 28.91249595 C 27.83518581 28.50596018 27.31154156 C 27.44578261 29.40206713 28.34717273 H 25.55862742 28.77364867 29.11950824 H 26.21222015 30.26633971 29.84666117 H 25.50087018 30.30473802 28.21844555 NAME = C20H23NO2(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H23NO2/c1-19(2,3)14-7-5-6-8-15(14)21-17(22)16-12-9-10-13(11-12)20(16,4)18(21)23/h5-10,12-13,16H,11H2,1-4H3/t12-,13+,16+,20+/m1/s1 # SMILES : O=C1N(c2ccccc2C(C)(C)C)C(=O)[C@@]2([C@H]1[C@@H]1C=C[C@H]2C1)C # Smarts: Unknown # Reference code: SOFHUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.34125137 30.99855162 28.62308232 C 30.90484104 30.36244492 25.58236713 C 31.16690582 29.46750629 24.55247862 C 32.30553269 29.66339669 23.77730011 C 33.15298136 30.73853143 24.03755715 H 28.94793135 30.37527818 29.06041653 H 30.02632674 30.24437013 26.21606117 H 30.49360549 28.63242880 24.36319124 H 32.54382208 28.97857043 22.96342775 H 34.03203894 30.85289611 23.40947177 O 29.92564265 33.67877193 25.77612389 N 31.36806892 32.27403949 26.93801988 C 30.17888480 33.89006768 28.21240161 C 30.92868113 32.92743865 29.16540986 C 29.77978352 32.30068441 30.04419985 C 28.91978097 31.46132832 29.11466099 C 28.25968686 32.30423636 28.30357165 C 28.67415209 33.71747035 28.67636183 C 28.88060536 33.54673988 30.19917499 C 30.64967121 35.34756338 28.23706784 C 30.42656719 33.31075429 26.82030991 C 31.65021819 31.93478960 28.27824714 C 31.75936401 31.43838726 25.83623587 C 32.92147186 31.66712270 25.06697131 C 33.88770027 32.85665475 25.26426392 C 33.19859096 34.16025365 24.80019786 C 34.34887919 32.99926700 26.73362050 C 35.16688765 32.68882981 24.41818081 H 31.66283753 33.43139722 29.80906478 H 28.02109434 34.52494496 28.33157650 H 31.72663989 35.42102299 28.02993217 H 30.46317523 35.80661819 29.21663874 H 30.11920519 35.92899047 27.47220052 H 33.89165940 35.00729098 24.90836923 H 32.29286658 34.38601739 25.37154399 H 32.90606473 34.09084473 23.74401610 H 35.20450865 33.68684708 26.78127073 H 33.56935871 33.41454982 27.37999830 H 34.65936512 32.03540195 27.15572015 H 34.96130362 32.68173099 23.33963877 H 35.83275084 33.53986476 24.61262561 H 35.71561126 31.77213552 24.67518359 H 30.14361227 31.80976590 30.95113867 H 29.38358646 34.39655725 30.68147492 H 27.94388318 33.32639102 30.72610890 NAME = C18H21N3O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H21N3O3/c1-12(2)16-6-5-7-17(13(3)4)18(16)19-11-15-10-14(21(23)24)8-9-20(15)22/h5-13H,1-4H3/b19-11+ # SMILES : [O-][n+]1ccc(cc1/C=N/c1c(cccc1C(C)C)C(C)C)N(=O)=O # Smarts: Unknown # Reference code: SOHXOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.94826963 33.16734459 23.02515155 N 28.32221224 36.55015754 27.00262243 N 31.35405519 33.59686489 24.01908672 C 29.00844037 36.43391369 24.73517723 C 29.80937045 35.31148673 24.90667352 H 29.86900569 34.87071122 25.89979752 C 30.50621876 34.78063141 23.83412336 C 30.40265669 35.37025611 22.57014306 H 30.94449548 34.95744238 21.72291901 H 30.16286576 36.65661106 30.92152437 C 25.39618960 36.23530387 26.96544831 H 25.85437414 36.50153001 26.00208262 C 23.91414931 36.61004548 26.85203370 H 23.33198492 36.26857406 27.71963038 H 23.47773239 36.13189214 25.96489459 C 25.56780681 34.71460920 27.14479877 H 25.13556230 34.38988134 28.10182981 H 26.62779665 34.42775466 27.14314661 H 25.06284057 34.16626947 26.33711919 O 28.18109626 38.05117390 23.28219156 N 28.90365490 37.02678615 23.47362852 C 28.25074648 37.04591838 25.82393558 H 27.65850548 37.93311986 25.56339680 C 29.60527649 36.47768712 22.41673619 H 29.45621276 37.00940372 21.48191544 C 27.55854072 37.08909272 28.05470481 C 28.26901337 37.64541204 29.14361313 C 27.54273901 38.13358261 30.23192210 H 28.07113792 38.58458425 31.07139747 C 26.15382286 38.04700586 30.26040943 H 25.59895743 38.42950945 31.11691684 C 25.47171759 37.46146907 29.19589382 H 24.38689505 37.38019767 29.24435971 C 26.14373996 36.97499464 28.07003754 C 29.78169053 37.75030543 29.06466403 H 30.10940932 36.92707878 28.40791430 C 30.20220987 39.06942231 28.38905114 H 29.88085701 39.93187324 28.99051882 H 29.75350971 39.17617390 27.39242630 H 31.29456381 39.12063363 28.27691521 C 30.48349740 37.57743110 30.41687108 H 30.29023614 38.42065660 31.09539935 H 31.57132091 37.52447790 30.27328905 H 23.77456711 37.69490512 26.75332999 NAME = C22H15BrClN3O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H15BrClN3O3/c23-15-11-9-14(10-12-15)21(28)20(30-22(29)16-5-1-2-6-17(16)24)13-27-19-8-4-3-7-18(19)25-26-27/h1-12,20H,13H2/t20-/m0/s1 # SMILES : Brc1ccc(cc1)C(=O)[C@H](Cn1nnc2c1cccc2)OC(=O)c1ccccc1Cl # Smarts: Unknown # Reference code: SOLMIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 72.22947676 76.92876390 70.38086801 C 71.06619103 78.13771930 68.97926985 N 70.89295802 76.76176983 70.65038185 C 72.39081428 77.80070129 69.33785122 C 73.23219990 79.20926444 67.62914201 H 74.06457623 79.65759443 67.08728428 N 70.19799530 77.46883886 69.81774117 C 71.91050054 79.55230932 67.25998084 H 71.75895596 80.25303032 66.43983447 C 70.81327393 79.02496435 67.92306701 H 69.79199499 79.28537745 67.65003325 C 73.50254055 78.33026546 68.66852341 H 74.52331344 78.09109672 68.96012520 Cl 72.53527034 81.90199842 70.25342774 O 74.38926218 78.33033312 71.80873269 C 72.56901051 73.89792085 76.22351059 C 73.75789183 75.64775819 74.40617379 C 73.20317340 76.32621106 71.26316458 H 74.09320688 76.04337946 70.68538339 H 72.74771856 75.41599602 71.66994795 O 72.85382489 79.87152420 72.50070771 C 71.75989359 74.68461317 75.40346175 H 70.67607353 74.62002491 75.47325417 C 73.61667223 77.28223752 72.39871249 H 72.71932261 77.72802717 72.85204727 C 72.35823870 75.55599005 74.49685864 H 71.70905668 76.16666312 73.86995830 H 77.14751685 83.00548304 69.32722732 C 77.00427098 81.23794525 70.56440717 H 78.08069693 81.08366233 70.62404978 O 75.66945373 76.74262187 73.51265626 C 74.54666130 74.84543845 75.24798852 H 75.63053768 74.92726471 75.17384598 C 73.86961760 79.59993001 71.90111783 C 73.96338550 73.97028950 76.15428601 H 74.57760877 73.34852389 76.80276303 C 74.46168079 76.56709204 73.46590736 C 76.13974976 80.35935386 71.20807359 H 76.52754364 79.51058229 71.76936388 C 74.74845944 80.54776996 71.16361855 C 75.10469684 82.50510820 69.76699078 H 74.68590333 83.32926939 69.19267248 C 76.48217485 82.31235949 69.84166783 C 74.23731592 81.63377926 70.42947151 NAME = C20H22O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H22O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2/t18-,19+ # SMILES : O=C1[C@H](CCC[C@H]1Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: SOLZAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.33924599 55.63512906 54.07188092 H 42.14700792 55.16435781 55.13001838 H 46.37444015 55.24724184 56.17039700 C 48.50651095 55.12783112 56.59573217 H 48.52263846 54.02968093 56.65750571 H 50.67113450 55.34006258 56.69792126 H 50.03469519 55.17968183 55.06013758 O 48.75709246 58.24006343 54.00943144 H 51.36762672 57.24700582 54.34413316 C 46.12445223 57.61317607 54.69388173 H 46.19050154 57.13588333 53.70546766 H 46.25408434 58.69023499 54.51731833 C 44.77464825 57.34447554 55.31030501 C 43.98234775 56.26977510 54.88489246 C 42.74764501 56.00427240 55.48003092 C 48.64437686 57.59568665 55.03891081 C 47.29094803 57.11927266 55.56641653 H 47.18575705 57.55288113 56.57902454 C 47.32668262 55.58334193 55.73628038 H 48.37188462 55.49264635 57.62788772 C 49.83864970 55.63770907 56.04481066 C 49.84865569 57.17469994 55.88114134 H 49.68642703 57.60663233 56.88690766 C 51.16977966 57.72293351 55.31546249 H 51.04011482 58.79390723 55.10514507 C 42.28142172 56.81355222 56.51653197 H 41.31661711 56.61062675 56.98106032 C 43.05750927 57.89138192 56.94881605 H 42.69787436 58.53577600 57.75144624 C 44.28958278 58.15205969 56.34999515 H 44.88386407 59.00327885 56.68873311 H 55.02180369 55.44839200 56.72798076 H 53.13657788 55.82666424 55.16280959 C 52.33873448 57.51156863 56.24440531 C 53.25640258 56.47374093 56.03348009 C 54.31852911 56.26047247 56.91415725 C 54.48219920 57.08604091 58.02694597 H 55.31202657 56.92363937 58.71456621 C 53.57845769 58.12771931 58.24843598 H 53.70298816 58.78458343 59.10971865 C 52.51994929 58.33624583 57.36489757 H 51.82477762 59.15959792 57.54189015 NAME = C19H20N2O3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H20N2O3/c1-4-17(22)13-9-5-7-11-15(13)20-21-16-12-8-6-10-14(16)18(23)19(21,2)24-3/h5-12,20H,4H2,1-3H3/t19-/m0/s1 # SMILES : CCC(=O)c1ccccc1NN1c2ccccc2C(=O)[C@]1(C)OC # Smarts: Unknown # Reference code: SOPLEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.65535423 30.54668003 33.44617075 O 29.09333649 31.22942743 39.58540803 N 31.87445408 31.02474551 36.96314233 N 31.28356352 31.28583388 38.18578340 C 29.67783526 31.22234499 35.76270999 C 31.18400818 31.43611864 35.69781794 C 31.81588662 30.44377335 34.65138887 C 32.57158887 29.45455629 35.41206097 C 33.25034386 28.30547282 34.99576221 C 33.85171535 27.50085291 35.95753064 C 33.76367705 27.84689326 37.31909555 C 33.09900751 28.99238700 37.75209018 C 32.51846225 29.80966361 36.77637627 C 32.71340372 33.15506733 35.02389098 C 31.65541664 32.37197633 38.93675843 C 30.80430952 32.82791060 39.99640580 C 31.24822586 33.91595211 40.77919388 C 32.45957863 34.54571200 40.55073538 C 33.27648301 34.08832163 39.50499703 C 32.88607589 33.02315500 38.71346626 C 29.49101621 32.20855689 40.24088412 H 30.34805963 30.90948854 38.40800643 H 29.43478153 30.19266151 36.05520709 H 29.25764160 31.41611020 34.76955347 H 29.23042347 31.91784665 36.48367689 H 33.28222308 28.05290469 33.93598104 H 34.38203616 26.59585416 35.66504369 H 34.23167926 27.19898424 38.06094998 H 33.03474493 29.25204029 38.80722252 H 32.76058941 34.24738316 35.08055116 H 33.46162325 32.72998427 35.71110702 H 32.93249820 32.82906880 33.99665366 H 32.77292744 35.38149143 41.17393086 H 34.23593304 34.56975359 39.31357484 H 33.52518513 32.66183861 37.91177056 H 27.38388659 31.00214117 41.68004296 H 26.67949225 32.10778914 40.49823635 C 28.57949815 32.78712146 41.31854442 C 27.24338795 32.06255731 41.43789664 H 30.61506304 34.27369416 41.58886850 H 29.11932448 32.75956941 42.27940275 H 28.42219363 33.85670031 41.10508983 H 26.63292748 32.51870916 42.22777651 NAME = C28H18O4S2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C28H18O4S2/c1-15-23(29)19-10-3-5-12-21(19)25(31)27(15)33-17-8-7-9-18(14-17)34-28-16(2)24(30)20-11-4-6-13-22(20)26(28)32/h3-14H,1-2H3 # SMILES : CC1=C(Sc2cccc(c2)SC2=C(C)C(=O)c3c(C2=O)cccc3)C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: NUJVIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.12540256 13.65089559 30.18369917 C 25.44175158 14.87990993 31.92075902 H 24.50188319 14.59460573 32.39246749 C 26.96869858 14.75402160 30.04171074 H 27.21675278 14.39318536 29.04558819 S 29.33381958 16.18516265 29.91318374 S 25.86596877 16.29580172 34.20114374 C 29.12359221 17.93251000 29.81820747 C 27.62800051 19.91996138 29.25680916 C 28.69835961 20.78439202 29.53179774 C 30.17660737 18.76811347 30.08296975 C 27.82397698 18.44605837 29.27187664 C 30.02370778 20.24126927 29.93212419 C 27.80699239 15.67254737 30.67948163 C 27.14353748 20.21953816 33.63025889 C 27.50045646 16.15706173 31.95162663 H 28.19558958 16.82491627 32.45824001 C 26.69186695 17.83626046 34.41984456 C 28.51431211 22.16794613 29.44041494 H 29.36390986 22.81761041 29.64705717 C 27.39405432 18.05943476 35.57510564 C 26.29922807 15.78341183 32.56044972 C 26.45086124 18.92103459 33.40947076 C 27.89851570 20.44470285 34.79372903 C 28.02553526 19.38725167 35.82816182 C 26.37348648 20.44077633 28.92261054 H 25.55838439 19.74660188 28.72414953 C 26.19169661 21.81982145 28.85348795 H 25.21330516 22.22656629 28.59857657 C 28.53140341 21.67715924 34.98611830 H 29.10972789 21.82622878 35.89698051 C 31.51649574 18.28723161 30.53502497 H 31.41981409 17.36814298 31.12711789 H 32.02730664 19.07087626 31.10438541 H 32.15812683 18.04871003 29.67218818 C 27.02030191 21.23260078 32.67349995 H 26.42083223 21.04192459 31.78546309 C 27.59369679 17.02950465 36.63766576 H 26.76400099 17.05223648 37.36183882 H 28.51011728 17.23944785 37.19909653 H 27.61405468 16.02164052 36.20480017 C 27.26545918 22.68311199 29.10257542 H 27.12272958 23.76166755 29.03315167 C 27.65411165 22.45646842 32.87159998 H 27.55826023 23.24075572 32.12218412 C 28.41262498 22.67815449 34.02548375 H 28.90998772 23.63629859 34.17467116 O 26.97786320 17.69252010 28.80792642 O 30.96756523 20.99449812 30.17720568 O 25.70065504 18.75462881 32.45460630 O 28.66528988 19.58088194 36.86262628 NAME = C26H18N4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C26H18N4/c1-3-9-21-19(7-1)11-13-23(29-17-5-15-27-29)25(21)26-22-10-4-2-8-20(22)12-14-24(26)30-18-6-16-28-30/h1-18H # SMILES : c1ccc2c(c1)c(c(cc2)n1cccn1)c1c(ccc2c1cccc2)n1cccn1 # Smarts: Unknown # Reference code: SOSCEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.31288662 24.84836425 32.89927860 C 37.34493642 25.80369977 33.17829747 C 36.10951596 25.82883670 32.49005821 H 35.37334094 26.58374892 32.76311958 C 35.83814372 24.89652199 31.51951367 H 34.88081564 24.91028631 30.99740918 C 36.53231877 22.92824127 30.18955753 H 35.57163810 22.95259584 29.67297405 C 37.47750758 21.98070001 29.86469045 C 38.72400055 21.97166358 30.53061622 H 38.45942014 21.23083893 36.24982834 C 38.99939019 22.89468473 31.51562953 H 37.96855484 22.88620458 34.49408535 C 38.04161697 23.87329252 31.88842623 C 36.78753253 23.89706994 31.19363104 N 37.99735729 26.51471034 35.40357902 C 37.41961256 28.16314549 33.96747744 H 37.13248051 28.57102392 33.00572041 C 37.76407938 28.76816315 35.16080118 H 37.76923794 29.82967149 35.37709696 C 38.11182635 27.69695449 36.01346960 H 38.43146850 27.72863459 37.05035438 N 37.57391859 26.81788924 34.15018949 C 39.62231305 24.84836412 33.60937119 C 40.59026281 25.80370027 33.33035302 C 41.82568318 25.82883758 34.01859258 H 42.56185843 26.58374939 33.74553068 C 42.09705607 24.89652199 34.98913607 H 43.05438407 24.91028653 35.51124074 C 41.40288115 22.92824129 36.31909234 H 42.36356184 22.95259593 36.83567579 C 40.45769235 21.98070008 36.64395957 H 40.66443805 21.24282552 37.41898597 C 39.21119940 21.97166357 35.97803379 H 39.47577986 21.23083900 30.25882166 C 38.93580968 22.89468466 34.99302044 H 39.96664499 22.88620467 32.01456472 C 39.89358279 23.87329254 34.62022370 C 41.14766720 23.89707010 35.31501899 N 39.93785602 26.51470980 31.10506697 C 40.51558457 28.16314590 32.54117350 H 40.80271783 28.57102448 33.50293012 C 40.17112614 28.76816305 31.34784711 H 40.16596679 29.82967140 31.13155154 C 39.82336518 27.69695508 30.49518312 H 39.50372574 27.72863498 29.45829753 N 40.36128080 26.81788954 32.35846086 NAME = C18H13NO8S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H13NO8S2/c20-19(21)17-13-14(26-28(22,23)15-7-3-1-4-8-15)11-12-18(17)27-29(24,25)16-9-5-2-6-10-16/h1-13H # SMILES : O=N(=O)c1cc(ccc1OS(c1ccccc1)([O])[O])OS(c1ccccc1)([O])[O] # Smarts: Unknown # Reference code: DUPJOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.81975228 18.92841441 25.09659665 O 11.81608048 16.47641282 25.72245612 O 13.69342519 17.86101809 26.41648695 O 14.87798751 18.37796442 23.91149310 O 14.45653014 20.46841013 23.41048053 N 14.67640290 19.55381257 24.20329905 C 11.33506272 18.27825518 27.59667401 C 10.98196185 19.60628233 27.84614289 H 11.11266648 20.35640774 27.06863493 C 10.45675902 19.93763511 29.09513951 H 10.17310831 20.96848408 29.30377847 C 10.29371756 18.95227514 30.07050867 C 10.64926153 17.62679743 29.80373170 C 11.17575551 17.27960724 28.56141062 H 11.45283348 16.25225723 28.33105126 C 14.30590519 19.07565361 26.66083004 C 14.49120742 19.46739829 27.98914493 H 14.12076765 18.81093906 28.77457507 C 15.13252855 20.66190722 28.30096787 H 15.29998997 20.95782662 29.33422433 C 15.37064032 21.13444172 25.93404172 H 15.70275858 21.78270536 25.12655757 C 14.76165731 19.92043049 25.63542043 H 9.88182599 19.21659792 31.04414144 H 10.51186461 16.85944089 30.56472783 O 16.17515221 22.71205736 27.54134683 C 15.56690544 21.49010156 27.26527969 H 19.23412267 23.32688998 23.27462512 H 18.41665730 24.12598699 25.49616005 H 18.66115507 20.10870371 27.03265088 C 19.24410394 20.35955762 24.95729316 H 19.47206743 19.30495327 24.80819183 S 17.80690745 22.70279994 27.90937106 O 18.08585573 24.09564303 28.12913934 O 18.03758920 21.69915890 28.92142728 C 18.49801146 22.15390260 26.36995999 C 18.79101601 20.79853284 26.20111683 C 19.39709847 21.26701196 23.90761975 H 19.74468309 20.91734292 22.93600802 C 19.10726716 22.62159422 24.09501847 C 18.65126396 23.07582561 25.33063354 NAME = C18H24O5(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H24O5/c1-12(2)4-6-17-11-18(22-8-9-23-18)7-5-14(17)13(10-15(17)19)16(20)21-3/h4-5,13H,6-11H2,1-3H3/t13-,17-/m0/s1 # SMILES : COC(=O)[C@H]1CC(=O)[C@@]2(C1=CCC1(C2)OCCO1)CC=C(C)C # Smarts: Unknown # Reference code: SOXGAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.88592069 28.00453212 23.45787518 C 30.16073431 30.31115404 24.47089998 H 29.24739103 27.65822166 24.28617847 H 29.20664261 28.38175310 22.67702049 H 30.42405805 27.13862856 23.05304018 H 29.43774506 30.03697363 25.25449262 H 30.86582158 31.03208262 24.89958570 H 29.59577311 30.83042658 23.68203052 H 37.28646319 26.91391757 21.33201182 C 35.37970258 26.97978356 22.39214816 H 34.31482440 26.82215331 22.14246100 H 35.71794415 26.17352824 23.05336244 C 32.74123517 31.76055931 22.57474129 C 35.66546190 29.23387126 22.05759605 O 36.08341066 28.55571816 20.85272591 C 36.22783724 27.16223593 21.14157481 C 34.30645041 29.89359240 21.78918560 O 31.84462278 31.57168936 21.78038897 H 33.11925116 33.86608105 22.59711962 H 37.21144319 30.62181449 21.55449466 H 35.87018004 26.58738823 20.27732490 H 34.42073049 30.53337669 20.90225859 H 33.56550054 29.12889844 21.52506460 C 33.82702889 30.74689039 22.96654309 C 32.98218289 33.06326587 23.33735894 C 34.27780097 32.86513842 24.14450939 C 34.92147505 31.64327836 23.48790826 C 36.21996546 31.42201180 23.26440695 C 36.73390330 30.25199840 22.47606567 O 35.57873427 28.21947718 23.07216644 C 33.23010816 29.90149170 24.16936813 C 32.15871971 28.92990478 23.78894657 C 35.18087999 34.08408611 24.11914840 O 35.20864563 34.92918592 23.24910858 O 35.99039242 34.09983613 25.21036507 C 36.93112605 35.19331501 25.25739008 H 32.10809063 33.32987634 23.94566549 H 34.05775840 32.63463296 25.19847260 H 36.96751188 32.13297171 23.62449915 H 37.51649292 29.71322092 23.03132516 H 34.07999490 29.36456053 24.60998356 H 32.86771351 30.60252038 24.93431987 H 32.50988012 27.98906121 23.35629873 H 37.49359343 35.05342580 26.18435671 H 37.60165958 35.16305771 24.38958137 H 36.40378551 36.15497099 25.26589514 NAME = C18H18O5(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H18O5/c1-12(19)23-18(14-6-10-16(22-3)11-7-14)17(20)13-4-8-15(21-2)9-5-13/h4-11,18H,1-3H3/t18-/m1/s1 # SMILES : COc1ccc(cc1)C(=O)[C@@H](c1ccc(cc1)OC)OC(=O)C # Smarts: Unknown # Reference code: SOXTEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.03240845 71.58745137 68.03197695 C 42.06076232 70.18731858 68.69895012 O 40.70907841 69.78348875 69.01300933 C 39.95908501 69.38523343 67.94528418 O 40.39954324 69.25982046 66.82127295 C 38.53442180 69.14356321 68.36423471 H 42.47926939 69.46142922 67.98818485 H 38.03572798 68.50979009 67.62584751 H 38.48264755 68.69513760 69.36241749 H 38.01942994 70.11356808 68.40686708 C 43.26036167 72.06954101 67.35291825 C 44.35788640 73.89009736 66.17350522 C 43.25333149 73.37591521 66.82457398 O 41.02090755 72.27180008 68.10227946 H 44.35755199 74.89922380 65.76326337 H 42.34862693 73.97115575 66.94183452 H 41.93066790 71.98101648 70.76969607 C 44.42124901 71.29940596 67.19905500 C 45.54318520 71.80149127 66.54389247 C 43.79152907 69.19149797 70.23735185 C 44.53558706 69.17339105 71.41902804 C 44.33409899 70.17945896 72.37243669 C 43.38895929 71.18844751 72.12815103 C 42.66251736 71.19280192 70.94727402 O 44.99951945 70.26816941 73.56110121 C 45.96663613 69.26627565 73.85947779 H 44.47119833 70.28700943 67.59481886 H 46.42596973 71.17469243 66.44140246 H 43.94659518 68.39908291 69.50280785 H 45.25670433 68.37606644 71.58440748 H 43.24502772 71.96165315 72.88175411 H 45.51025540 68.26475183 73.90739379 H 46.78412748 69.26011555 73.12089753 H 46.37037136 69.52650479 74.84275674 C 45.51588254 73.10499057 66.02711603 O 46.54886809 73.69829645 65.37189626 C 47.75026276 72.95049954 65.19005044 H 48.20152936 72.67352792 66.15539480 H 47.57236848 72.04285665 64.59281997 H 48.43139896 73.61337620 64.64819014 NAME = C21H23NO2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H23NO2/c1-3-14-22-18-13-9-8-12-17(18)20(21(23)24-4-2)19(22)15-16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3 # SMILES : CCOC(=O)c1c(Cc2ccccc2)n(c2c1cccc2)CCC # Smarts: Unknown # Reference code: SOYMAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.88741246 34.70130465 42.06988180 C 28.63940787 34.54195463 41.46178426 H 27.91102207 33.81909683 41.82780613 C 28.35498617 35.34283128 40.35988613 H 27.39101190 35.24510908 39.86133289 C 29.29529018 36.27284277 39.88150377 H 29.04444784 36.88525016 39.01547623 C 30.53656959 36.42741327 40.49007360 H 31.25563464 37.15137754 40.11526128 C 30.85264131 35.63387406 41.60561111 C 31.99523201 35.50614462 42.48015984 C 31.68168378 34.52694273 43.42707338 C 29.74364012 32.96563823 43.88141379 H 28.68719956 33.24759991 44.00755563 C 29.85630115 31.60884616 43.17487875 H 30.91703658 31.39566632 42.98588758 H 29.36865432 31.67121408 42.19087300 C 29.23834152 30.48695349 44.00665526 H 28.17622345 30.67498790 44.22210904 H 29.30448765 29.52554364 43.48187385 H 30.17045416 32.89979917 44.88985784 H 29.76159456 30.37424142 44.96705101 H 31.94075013 34.05842279 45.49964710 H 32.27467210 31.85604039 46.23415905 O 34.23648515 36.04198402 43.15813566 O 33.26789395 37.16822092 41.44308368 C 33.90731491 29.96170706 43.92363279 H 34.24651682 28.93992754 43.75445591 C 34.14193660 30.94917008 42.96315081 H 34.67004106 30.69978928 42.04261815 C 33.70122204 32.25467178 43.17407166 H 33.88089902 33.02107763 42.41942964 C 33.26573979 36.22590248 42.43264443 C 34.49018333 37.92948018 41.30796042 H 34.69142508 38.45196754 42.25427896 H 35.32545491 37.23619875 41.13307181 C 34.29829562 38.89317280 40.15563528 H 34.10061756 38.35614990 39.21878327 C 32.51311201 34.01127027 44.56021064 H 33.36623506 34.69503018 44.66081021 C 33.01828040 32.59554507 44.34963971 C 32.80096778 31.60304849 45.31153223 C 33.23943314 30.29403720 45.10230587 H 33.05515824 29.53285498 45.86078568 H 33.46030099 39.57624704 40.34594644 H 35.20609809 39.49579238 40.01883843 NAME = C14H20O2(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H20O2/c1-3-10-8-9-13(16-2)14(15)12-7-5-4-6-11(10)12/h3,8,11-13H,1,4-7,9H2,2H3/t11-,12+,13+/m1/s1 # SMILES : CO[C@H]1CC=C([C@@H]2[C@@H](C1=O)CCCC2)C=C # Smarts: Unknown # Reference code: YEFHEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.00152568 20.05649354 29.62992342 H 32.54144328 20.36443504 27.66001952 H 33.28442050 20.39753296 30.29438802 C 28.35371919 20.15123525 29.36013481 H 27.29179773 20.25996862 29.60026869 C 28.70989382 19.15198940 28.53563657 H 29.74300418 18.95661369 28.24841388 H 27.95930787 18.47794845 28.12594929 C 31.34261327 21.40764627 32.05160601 O 31.06566182 23.38341440 33.38835623 C 30.33181680 22.31270600 32.78183352 H 29.83686796 21.69998212 33.55711960 C 29.30097398 22.94523941 31.84288794 H 28.54428967 23.45128896 32.45596330 H 29.80206704 23.73858260 31.26715689 C 28.64304923 21.93417726 30.94543518 H 27.56687359 21.80566406 31.08657055 C 29.22579796 21.12422813 30.02697111 C 30.69585867 21.11843630 29.64838503 C 30.94641982 21.69652813 28.23720550 H 30.24398359 21.25636839 27.51738046 H 30.73200390 22.77810400 28.26112552 C 32.39162977 21.44986190 27.79026879 H 32.56275286 21.90514207 26.80351657 C 33.41127139 21.98368188 28.80372136 H 33.38365389 23.08681964 28.79768983 C 33.12620231 21.48481104 30.22466803 C 31.68542094 21.80884816 30.63313056 H 31.54142132 22.89851105 30.55198698 C 31.75520658 23.01442960 34.58128716 H 32.21752140 23.93175344 34.96282116 H 32.53574877 22.25990520 34.39681602 H 31.05376782 22.61592814 35.33439551 H 34.43035691 21.70063145 28.50139923 H 33.82432362 21.94404884 30.93956292 NAME = C13H8BrCl2NO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H8BrCl2NO/c14-12-6-10(16)5-8(13(12)18)7-17-11-3-1-9(15)2-4-11/h1-7,18H/b17-7+ # SMILES : Clc1ccc(cc1)/N=C/c1cc(Cl)cc(c1O)Br # Smarts: Unknown # Reference code: RAJCEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.49797954 40.23482945 46.82705323 C 21.48438785 40.44058110 45.43763846 H 21.88788740 39.66436205 44.78833124 C 20.98486762 41.61946666 44.89629813 H 20.98812712 41.78124249 43.82010174 C 20.46763963 42.59850559 45.74753721 H 22.06890588 37.48063143 46.82003200 Br 23.17990251 33.66854870 47.70609498 N 22.01756578 39.02342763 47.30043625 C 22.90401893 36.47200225 48.17904755 C 23.38561288 35.25968439 48.71429906 C 24.00296622 35.21158994 49.95693006 H 24.36571853 34.26389976 50.34835628 C 24.15767705 36.38730965 50.70412976 C 23.69982766 37.59824612 50.21553149 H 23.82241916 38.50978361 50.79941168 C 23.06965056 37.65716056 48.95793952 C 22.59544846 38.92462546 48.45832316 H 22.76268759 39.80800454 49.09516200 C 20.44127767 42.40194348 47.12987003 C 20.95430885 41.22492109 47.66520197 H 20.89655774 41.06054231 48.74094763 Cl 19.82571895 44.06864392 45.07765156 H 20.00737796 43.16171063 47.77742877 Cl 24.93524413 36.30758556 52.25948739 NAME = C5H11NO2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C5H11NO2/c1-5(2,3)4(7)6-8/h8H,1-3H3,(H,6,7) # SMILES : ONC(=O)C(C)(C)C # Smarts: Unknown # Reference code: FETXAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.33796821 23.36728203 18.88334686 O 27.35237918 22.41311968 18.77101705 H 26.04898322 23.50676772 19.84453412 H 27.76925068 22.73339808 17.92349492 C 26.35091993 24.34769326 17.94093244 C 25.34922415 25.49985704 18.07905743 C 24.40214588 25.42047604 16.86317583 C 24.53066319 25.43636903 19.37914923 C 26.15701293 26.81238116 18.03041149 H 23.70984366 26.27376506 16.86994142 H 24.97295073 25.44023469 15.92733376 H 23.80772282 24.49684160 16.88336378 H 23.93693696 24.51424428 19.45067503 H 23.82568129 26.27784311 19.40963976 H 26.83189453 26.89779386 18.89349739 H 25.47480221 27.67348519 18.04495983 H 26.76295119 26.85993572 17.11820192 H 25.16462023 25.52389265 20.27458482 NAME = C20H21N3O3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H21N3O3/c1-11(24)9-16-18-13(12-5-2-3-6-14(12)21-18)10-17-19(25)22-8-4-7-15(22)20(26)23(16)17/h2-3,5-6,15-17,21H,4,7-10H2,1H3/t15-,16-,17-/m0/s1 # SMILES : CC(=O)C[C@@H]1N2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1 # Smarts: Unknown # Reference code: SUGWUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.24989159 28.77221984 43.45804825 H 41.39218302 28.13494194 45.50548978 H 41.22431140 27.75950152 43.05512562 C 41.66286207 31.10293200 34.83498532 H 40.64240424 31.50816490 34.87744575 H 41.08190811 29.77827710 33.17075108 C 41.31164833 31.41124658 44.53799832 C 41.37623261 30.29083934 45.36185333 C 41.34343237 28.98720250 44.82825922 C 41.18745521 29.88209779 42.59930219 C 41.21219060 31.19366787 43.16248690 N 41.12442133 32.09554574 42.11720799 C 41.06683360 31.39352513 40.92734638 C 41.09322662 30.04645695 41.17738832 C 40.86981704 32.00877987 39.58886776 N 41.31240861 31.07442712 38.53673918 C 40.98387615 29.07507805 40.05438574 O 41.54161672 32.86523169 37.13215765 C 39.39490885 32.47708281 39.34804245 C 38.40994148 31.31965531 39.25856375 O 38.25833886 30.71916303 38.20645619 C 37.66248365 30.93994639 40.51609047 H 41.33494831 32.41857020 44.95463655 H 41.45159790 30.42554858 46.44043744 H 41.19126710 33.10076562 42.20469768 H 39.93874815 28.81335192 39.82931876 H 39.37821127 33.02586110 38.39885138 H 39.12813971 33.16374631 40.16420177 H 37.04510955 30.05396257 40.33949191 H 37.02413600 31.77709275 40.83751937 H 38.36986042 30.75121495 41.33764162 C 41.18994188 28.74534106 35.10602302 H 41.64374598 27.75158462 34.99905483 C 41.29864799 28.76946878 37.58158421 O 40.84272360 27.63427768 37.70317877 H 41.48151513 28.12470919 40.28275178 C 41.69601464 29.76737735 34.07845286 H 42.31014496 31.87323720 34.40440174 H 42.72607442 29.52499426 33.77854063 C 41.64851367 29.65164782 38.79795885 C 41.62131385 31.65295296 37.33756601 C 42.10004389 30.70191875 36.24962567 N 41.56336003 29.34875419 36.39067656 H 41.48487863 32.91673395 39.47457083 H 42.74405127 29.58538019 38.94854874 H 43.20838554 30.68315139 36.30659539 NAME = C14H10N2Se:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H10N2Se/c1-2-9-15-11(5-1)12-6-3-7-13(16-12)14-8-4-10-17-14/h1-10H # SMILES : c1ccc(nc1)c1cccc(n1)c1ccc[se]1 # Smarts: Unknown # Reference code: RAJVIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.43218141 42.72797823 34.07139171 H 40.85567140 43.31612031 33.35700529 C 40.79171551 42.04862816 35.10208238 C 41.56510822 41.30105254 36.00337762 C 40.92436539 40.55778899 37.12163180 C 41.69574336 39.80496794 38.01910793 C 41.04073675 39.13010172 39.04576325 C 39.65750676 39.21802452 39.15488596 C 38.95458960 39.99474702 38.21428142 C 37.50740737 40.14828901 38.24636418 C 36.56076858 39.63360613 39.10397875 C 35.21818814 40.00615109 38.82182235 C 35.06701898 40.82556052 37.73335172 N 39.58979172 40.64653985 37.22153756 Se 36.70189777 41.22054508 36.92344148 H 39.71201355 42.07933530 35.23016080 H 42.77468258 39.76841642 37.89076485 H 41.60814289 38.53501920 39.76176804 H 39.12832786 38.69738600 39.95118480 H 36.81849251 38.98591893 39.94131646 H 34.37540159 39.66727903 39.42322545 H 34.14144429 41.23127267 37.33659575 H 43.36463297 43.15946734 33.17687750 C 43.50518898 41.87562905 34.91134984 N 42.90591469 41.21683000 35.90706398 H 44.59352795 41.78420048 34.86512388 NAME = C18H28Si3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H28Si3/c1-11-18(12-15-19(2,3)4,13-16-20(5,6)7)14-17-21(8,9)10/h1H,2-10H3 # SMILES : C#CC(C#C[Si](C)(C)C)(C#C[Si](C)(C)C)C#C[Si](C)(C)C # Smarts: Unknown # Reference code: SULMIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.84851333 32.06346671 45.46888982 C 22.55684912 32.06343074 44.74051898 C 21.50495027 32.06340364 44.14806918 C 23.59379391 32.06348318 46.92896237 C 23.39121062 32.06351080 48.13022386 C 24.62411135 30.85436107 45.10384026 C 24.62408221 33.27259340 45.10384518 C 24.75431844 32.06368681 50.81881633 C 22.11168810 33.60947008 50.38178337 C 22.11185697 30.51758062 50.38191256 H 20.57334375 32.06334133 43.62325684 H 25.33977588 32.95205919 50.54743232 H 25.33982457 31.17529667 50.54759362 H 21.91117061 33.64581819 51.46196881 H 21.91129305 30.48132998 51.46209257 H 21.14896722 33.62704386 49.85410094 H 21.14916341 30.49982732 49.85418707 H 22.66678697 34.51579377 50.10597835 H 22.66707960 29.61129243 50.10623842 H 24.27137186 26.90033294 43.99187507 H 24.84598666 26.77828282 45.66876117 H 24.61701599 32.06378108 51.90945713 H 24.27144891 37.22668134 43.99190994 H 24.84590482 37.34858887 45.66886087 Si 26.25029834 28.37095439 44.36202764 Si 26.25031823 35.75599981 44.36214368 C 25.26917935 29.86435688 44.80746062 C 25.26919402 34.26259093 44.80754144 C 27.76136904 28.30827254 45.47881388 C 27.76136737 35.81866422 45.47895897 C 25.16924155 26.85531042 44.62225226 C 26.76346152 28.51917353 42.55962436 C 26.76353077 35.60780629 42.55975378 H 28.38271295 29.20427895 45.34950780 H 28.38276944 34.92270965 45.34956965 H 28.37642617 27.42791938 45.24423326 H 28.37637400 36.69907831 45.24447611 H 27.46703706 28.24862556 46.53494793 H 27.46701737 35.87818420 46.53509474 H 25.72224418 25.94047904 44.36612292 H 27.37351413 29.41762844 42.39758208 H 27.37359530 34.70935827 42.39771797 H 25.88441793 28.58288008 41.90479260 H 25.88451240 35.54410788 41.90488829 H 27.35482470 27.64394904 42.25531162 H 27.35490271 36.48303775 42.25547601 C 25.16925826 37.27163797 44.62237762 H 25.72230272 38.18647924 44.36637252 NAME = C11H21NO7:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C11H21NO7/c1-5-7(12-10(17)6(14)3-4-13)8(15)9(16)11(18-2)19-5/h5-9,11,13-16H,3-4H2,1-2H3,(H,12,17)/t5-,6+,7-,8+,9+,11+/m1/s1 # SMILES : OCC[C@@H](C(=O)N[C@@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)O)OC)O # Smarts: Unknown # Reference code: SUNFEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.89555271 27.16280145 21.24696749 O 9.94020831 27.50998107 19.18284807 C 10.07635490 27.98716690 20.53510828 H 9.34061091 28.78116915 20.74552732 C 18.59780386 26.72508503 22.86890089 C 17.51139815 27.26985185 23.80356437 C 16.10878187 27.04650236 23.21448317 C 17.18136192 26.88566899 20.93492286 O 18.45352550 27.18005741 21.54102883 O 18.55269819 25.31368183 22.98545144 C 19.62932365 24.66209401 22.31560853 C 17.24915404 27.41922931 19.51603275 N 14.73631999 27.19695089 21.19573116 O 12.40277787 26.24055120 20.60571359 H 19.58426811 27.11178815 23.17923484 H 17.58868314 26.71558672 24.75918467 H 15.87449640 25.96812802 23.26197023 H 17.03593859 25.78836856 20.91592730 H 18.09013411 26.95752033 18.98397938 H 16.32542350 27.19315255 18.97093820 H 20.60260587 25.01209411 22.70100928 H 19.59863741 24.83389544 21.22884806 H 19.52353653 23.59117580 22.51950550 H 14.95009933 27.31186355 24.78584475 H 14.31546305 26.28476352 21.35239421 H 11.70435401 25.85298134 20.05508474 C 16.03237258 27.51419010 21.75940591 O 17.76443046 28.65216672 24.00382923 O 15.14285285 27.80030298 23.97031913 C 13.95436635 28.11476710 20.56794704 O 14.29152371 29.27136691 20.32303934 C 12.56904909 27.59895355 20.16326663 C 11.48396960 28.53625006 20.72000601 H 16.13361144 28.60851136 21.71743455 H 17.38883490 28.50732756 19.52168115 H 12.53440313 27.63197676 19.06256876 H 11.59538247 29.50734129 20.22045618 H 11.65349852 28.70084483 21.79479486 H 16.91079245 29.04141462 24.26845652 NAME = C18H24N2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H24N2S/c1-2-4-16(5-3-1)21-18-12-15-10-11-17(18)20-14-8-6-13(7-9-14)19(15)20/h1-5,13-15,17-18H,6-12H2/t13-,14+,15-,17+,18+/m1/s1 # SMILES : C1C[C@@H]2C[C@@H]([C@H]1N1N2[C@@H]2CC[C@H]1CC2)Sc1ccccc1 # Smarts: Unknown # Reference code: SURSUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.86560687 14.67942460 26.76278053 H 19.85978569 14.23490165 28.16573554 C 19.91977961 16.35843028 27.68586664 H 18.98668685 16.69236821 28.16106465 H 18.68509167 18.63758745 26.72172176 H 19.21874799 18.27172180 24.29404036 H 19.44319092 19.96707714 24.76437644 C 23.71616880 12.88449597 23.14577565 H 23.77230141 13.46455312 22.22411771 H 25.20041016 11.44264620 22.52194139 S 21.64982478 12.93309784 26.68236948 N 21.36523497 16.87014308 25.78093041 C 22.02787234 15.74328619 26.44650626 H 22.93215684 15.52250901 25.86377801 C 21.00069409 14.59041603 26.30993215 H 20.63159052 14.59600597 25.27712661 N 20.03420777 17.10127423 26.41564123 C 19.72305551 18.53635390 26.37341395 C 19.83671035 18.94986421 24.89565548 C 21.32868927 18.86368024 24.46686237 H 21.43040326 18.30031687 23.53154538 C 22.09269044 18.14190027 25.59080324 H 23.10994297 17.87449671 25.27109702 C 22.37436425 15.95076740 27.93296243 H 23.22831530 16.63074261 28.03858997 H 22.69692648 14.98504928 28.34906851 C 21.11517656 16.48792444 28.65486408 H 20.90234159 15.90936701 29.56525053 H 21.24908001 17.52673917 28.97576256 C 22.12831054 19.07741272 26.81936071 H 22.65359101 18.60394004 27.65632586 C 22.74686536 12.56128932 25.34472771 C 22.83437860 13.29088448 24.14889214 H 22.21864814 14.17400701 23.98657244 C 24.51480323 11.75299853 23.30957110 C 24.42657009 11.02407469 24.49883521 H 25.04502545 10.13828014 24.64562363 C 23.55749577 11.42431522 25.50960417 H 23.50227871 10.85593133 26.43884336 H 21.75794325 19.86356704 24.30389517 C 20.66931554 19.43490700 27.20093222 H 20.44418853 20.48765887 26.97201033 H 20.49077741 19.31265905 28.27664504 H 22.70538326 19.97789577 26.56500337 NAME = C22H19IN2O2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H19IN2O2/c1-24(17-8-4-3-5-9-17)21(26)16-12-14-18(15-13-16)25(2)22(27)19-10-6-7-11-20(19)23/h3-15H,1-2H3 # SMILES : O=C(N(c1ccccc1)C)c1ccc(cc1)N(C(=O)c1ccccc1I)C # Smarts: Unknown # Reference code: SUTLID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.77649354 31.41362931 44.32463435 C 17.68719441 29.73761415 45.32966284 H 16.90251136 29.67521869 46.08321424 C 19.71088921 29.93682593 43.39146400 C 18.62518180 30.82036130 43.38699431 C 18.74742063 28.82994643 45.33360791 H 18.79814465 28.04536779 46.08770335 C 19.73907985 28.92459128 44.36306938 H 20.56249950 28.21020216 44.34407534 C 20.78734264 29.91603683 42.33597627 C 22.69430537 30.90461412 41.22413433 H 23.63873055 31.35789109 41.54121354 H 22.28695602 31.46157830 40.36681492 H 22.85755181 29.87055858 40.90600803 H 21.66645352 30.69764148 45.04774955 H 16.40386899 32.75787453 46.88939345 I 18.41974501 32.30740569 41.90024913 N 21.76497142 30.89506201 42.35573628 O 20.78291102 29.02277248 41.49206658 C 21.83700974 31.95597104 43.29916597 C 22.03479392 33.27126353 42.85112838 H 22.11587984 33.47523334 41.78497596 C 22.10381679 34.32066217 43.75895398 H 22.27247062 35.33835911 43.40874123 C 21.92864798 34.09207846 45.12800703 C 21.76521660 32.77588349 45.57597482 H 21.66958644 32.56949621 46.64096839 C 21.74981857 31.71584524 44.67702940 C 22.01630356 35.25786798 46.06672166 C 21.20537250 36.37038532 48.08794191 H 22.12391144 36.92228364 47.86706618 H 21.28209405 35.92087687 49.08758431 H 20.34922190 37.05823471 48.07451043 C 19.80532928 34.64682264 47.00656901 C 19.00467069 34.70170635 45.85805973 H 19.33971997 35.27583369 44.99575186 C 17.79360055 34.01544036 45.81471064 H 17.19170809 34.05575577 44.90707711 C 17.35382974 33.29059327 46.92313858 C 18.13692034 33.25495554 48.07800375 H 17.80196970 32.69220613 48.94928072 C 19.35784409 33.92649160 48.12136723 H 19.97658675 33.87819699 49.01714650 N 21.04866716 35.34528500 47.05754765 O 22.93423120 36.07229095 45.97092812 NAME = C19H15NO4S3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H15NO4S3/c1-14-10-12-15(13-11-14)27(23,24)20-25-16-6-2-4-8-18(16)26(21,22)19-9-5-3-7-17(19)25/h2-13H,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)[N][S]1c2ccccc2S(=O)(=O)c2c1cccc2 # Smarts: Unknown # Reference code: SUTTUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.00420102 26.00222280 30.16359015 C 19.57619320 25.52848112 30.12811885 H 20.53500563 28.02891729 29.58291936 H 19.08711246 25.69144032 31.10066543 H 18.98934652 26.07037270 29.37548613 H 19.51238405 24.45544288 29.90784964 S 27.47208359 23.66397915 26.16373994 O 27.53548747 22.90847222 27.40477222 O 27.90184491 23.06807450 24.91261113 H 25.40345115 23.08841670 24.24197273 S 26.33525203 25.80741052 28.27049478 N 25.76060472 27.26784362 28.62397080 C 25.80301221 24.27345036 25.98684815 C 24.99275745 23.79988099 24.95712630 C 23.67485134 24.25020311 24.86743547 C 23.18652196 25.18238584 25.78437046 C 24.00428858 25.67575383 26.80354682 C 25.31239501 25.21389136 26.89957596 C 28.34125096 25.20279322 26.41575819 C 29.51663360 25.46376945 25.71496971 C 30.20206523 26.65536512 25.95648006 C 29.70056972 27.58335087 26.87045023 C 28.51137836 27.33361082 27.55967512 C 27.84040477 26.13901008 27.32734832 H 23.64616707 26.42588596 27.50697857 H 28.08467203 28.05721489 28.25384007 H 30.23062567 28.51891273 27.04514149 H 29.87705954 24.73389790 24.99137749 H 23.03132232 23.87619010 24.07214987 H 22.16154304 25.54279856 25.70407822 H 31.12774850 26.86129365 25.42064795 S 25.36523647 27.43855539 30.23789516 O 25.39444247 28.86734399 30.47079262 O 26.13593868 26.53365884 31.07951376 C 23.65874112 26.90093566 30.28340185 C 22.64380348 27.78920288 29.92179340 C 22.04186093 25.13399505 30.53154994 C 23.36309268 25.57268503 30.59537836 H 22.89185978 28.82434721 29.69161692 H 24.16464350 24.89646656 30.88995682 H 21.81225820 24.09575215 30.77615499 NAME = C9H10N2O2S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H10N2O2S/c1-2-10-9-7-5-3-4-6-8(7)14(12,13)11-9/h3-6H,2H2,1H3,(H,10,11) # SMILES : CCNC1=NS(=O)(=O)c2c1cccc2 # Smarts: Unknown # Reference code: RALHOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.61579968 43.31084895 35.36391434 C 38.39693330 43.20760361 33.22122515 C 36.99794635 43.52983760 32.71788627 H 37.59173042 43.26433408 35.19733907 H 37.52387999 43.42657543 37.43876736 H 38.70682702 42.19884615 32.90302521 H 39.14018604 43.90459031 32.81004318 H 36.25121362 42.82993871 33.12080967 H 36.96426235 43.44906301 31.62477845 H 36.69924374 44.55124457 32.98981849 C 38.86484120 43.49906966 39.12620878 C 38.56582223 43.43378954 37.76224569 H 38.05435042 43.53985468 39.85297533 S 42.01196089 43.32661968 35.87535914 O 42.74482566 44.56951842 35.74196145 O 42.74231805 42.07543083 35.86303751 N 40.77593612 43.27071886 34.75686589 C 39.62052383 43.38213690 36.85104902 C 40.93576705 43.39835061 37.31089153 C 41.25221392 43.46476799 38.65839614 C 40.19171540 43.51433015 39.56964172 H 42.28837423 43.47755140 38.99313344 H 40.40105263 43.56605954 40.63774116 NAME = C4H10O2S2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C4H10O2S2/c1-7-3-4-8(2,5)6/h3-4H2,1-2H3 # SMILES : CSCCS(=O)(=O)C # Smarts: Unknown # Reference code: PINPAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.26428495 26.14533439 20.80969299 C 18.70052731 27.89509692 22.92847174 H 19.18437415 27.05672760 20.20227510 H 18.82562099 25.32135936 20.23060362 H 18.56593372 28.68907444 22.18329918 H 18.04485344 28.09729457 23.78334994 H 19.73814730 27.88457607 23.28396485 S 21.85375173 25.86478205 19.74292582 O 23.19100322 25.61394821 20.25828584 O 21.58295413 27.05780065 18.95260690 C 21.36612827 24.43558103 18.76754594 C 20.71907019 25.85682888 21.16160075 H 22.06356395 24.40991540 17.92254452 H 20.34167064 24.56482857 18.40350862 H 21.47026745 23.52833136 19.37167962 H 21.15221226 26.64011384 21.80006260 H 20.84712731 24.89470619 21.67406221 NAME = C3H7N:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2 # SMILES : NC1CC1 # Smarts: Unknown # Reference code: FIGYID01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 26, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.97764962 19.27692178 24.65205020 C 29.04694688 18.42965893 25.48786637 H 29.76638412 19.34240832 23.58631942 H 28.83428346 18.73929135 26.50953291 H 28.22432329 17.93868453 24.97121540 H 30.43392151 15.95600540 24.64543431 H 30.40872659 20.17274268 25.09541317 N 30.53642571 16.86670454 24.19669333 H 31.15230413 17.96048903 25.99119280 H 31.44680529 16.87776989 23.73589068 NAME = C16H20N2O3(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H20N2O3/c1-2-21-16(20)14-12-9-6-10-13(12)18(17-14)15(19)11-7-4-3-5-8-11/h3-5,7-8,12-14,17H,2,6,9-10H2,1H3/t12-,13+,14+/m0/s1 # SMILES : CCOC(=O)[C@@H]1NN([C@H]2[C@@H]1CCC2)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: TABBUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.94437272 25.51570348 26.43987200 H 17.40742978 22.15199727 28.65962824 C 13.45353780 25.18390252 25.27592715 H 12.79774801 24.53494000 24.67549305 H 14.37590538 25.33503677 24.70244772 O 13.42575940 28.04894397 28.94614722 O 12.12217517 26.73340131 30.27185076 O 15.96512536 22.87099495 26.60003370 N 15.04470924 24.85774909 27.20809527 N 14.92205472 25.85379444 28.21056967 C 13.58423357 25.64476078 28.77579946 C 12.68812410 25.05017377 27.63315336 C 11.82984439 26.04736932 26.81979259 C 12.71416347 26.47818537 25.64074096 C 13.74081274 24.49013722 26.62385377 C 16.05553894 23.91301769 27.25209667 C 17.27384225 24.21381721 28.07102047 C 17.88296040 25.47392216 28.12910014 C 19.06191998 25.65190088 28.85193009 C 19.63300186 24.57998363 29.54032835 C 19.03255481 23.32027155 29.48326618 C 17.86923009 23.13540152 28.73971968 C 13.06480285 26.95260294 29.33133254 C 11.49422003 27.91675491 30.84789824 C 12.26924413 28.41939225 32.05143127 H 13.64964994 24.90979796 29.59076232 H 12.06666541 24.25392664 28.05765197 H 11.45683028 26.89164142 27.41370543 H 13.42132332 27.25871437 25.96085103 H 13.73285810 23.39873218 26.52744995 H 17.45009048 26.31604684 27.59278312 H 19.53603997 26.63307120 28.87848864 H 20.54908827 24.72429738 30.11334624 H 19.47759389 22.47750853 30.01230819 H 10.49039359 27.57422590 31.12508688 H 12.37788302 27.63110878 32.80707803 H 14.92758061 26.77934394 27.76759298 H 11.41730829 28.68513378 30.06837929 H 11.73129098 29.26055112 32.50978490 H 13.26602314 28.77164952 31.75999927 NAME = C10H14N4Se2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H14N4Se2/c1-11-3-5-13(9(11)15)7-8-14-6-4-12(2)10(14)16/h3-6H,7-8H2,1-2H3 # SMILES : [Se][C]1N(CCN2C=CN([C]2[Se])C)C=CN1C # Smarts: Unknown # Reference code: YIDBOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.50375524 38.44890379 41.54992275 H 24.66917655 38.74679273 42.19717214 N 23.77800882 41.99230830 39.77020816 N 25.32308974 40.53769305 40.26416061 C 24.47777480 41.46643382 40.82977258 C 24.18085013 41.39924215 38.58376172 H 23.75367549 41.67464902 37.62881705 C 25.13910287 40.48550312 38.89211906 H 25.69915367 39.80278506 38.26631371 C 22.78891709 43.04465650 39.89991685 H 22.23319973 42.88908397 40.83220026 H 22.11074644 43.00589240 39.04085260 H 23.27073194 44.03079517 39.94831747 Se 24.32107253 41.90120564 42.60659722 Se 27.40914155 36.24679436 39.96946019 N 27.95220526 36.15569170 42.80584925 N 26.40712434 37.61030695 42.31189680 C 27.25243928 36.68156618 41.74628483 C 27.54936395 36.74875785 43.99229569 H 27.97653860 36.47335098 44.94724037 C 26.59111121 37.66249688 43.68393835 H 26.03106041 38.34521494 44.30974370 C 28.94129699 35.10334350 42.67614056 H 29.49701435 35.25891603 41.74385715 H 29.61946764 35.14210761 43.53520482 H 28.45948214 34.11720483 42.62773994 C 26.22645885 39.69909621 41.02613466 H 27.06103753 39.40120727 40.37888527 H 26.59889510 40.29713904 41.86936887 NAME = C19H20O4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H20O4/c1-9-8-13(21)16(11(3)20)18-15(9)10(2)12-6-7-14(22-4)19(23-5)17(12)18/h6-8,16,18H,1-5H3/t16-,18-/m0/s1 # SMILES : COc1c(OC)ccc2c1[C@@H]1[C@@H](C(=O)C)C(=O)C=C(C1=C2C)C # Smarts: Unknown # Reference code: TADPUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.52542592 29.88686997 27.24572020 C 35.25060664 31.45430673 29.59319556 C 33.84074175 31.84137980 29.28228806 H 33.78138034 32.30813479 28.28662957 H 33.19908742 30.94788150 29.24551124 H 33.40745499 32.53620723 30.00370241 C 34.79216434 33.76047994 31.78406927 H 34.74738170 34.32921614 30.84623419 H 33.80325442 33.30424895 31.93957088 H 34.96173121 34.45906362 32.61165468 C 38.12016252 26.81779096 26.07570889 H 38.95935641 26.14295540 25.88085773 H 37.22393966 26.22463227 26.31626130 O 38.52320085 27.62371495 27.17839510 O 39.31406341 29.04513475 29.34179909 O 40.16379722 31.55153933 31.11130125 C 38.03586827 30.64244255 31.77107108 H 37.70126346 29.61143210 31.95869803 C 37.44332049 31.19649795 30.46833750 H 38.16135399 31.97858263 30.14502925 C 37.23859647 30.24649408 29.31957861 C 38.09315630 29.30815145 28.76482380 C 37.64313408 28.55472966 27.64625221 C 36.36945968 28.78399824 27.10761641 H 36.03156536 28.21002839 26.24750645 C 35.94444092 30.45479325 28.78867853 C 36.08624644 31.85556002 30.60977079 C 39.58264705 30.66976632 31.72011348 C 40.29511220 29.60246637 32.49932520 H 41.37840752 29.75201598 32.45510325 H 40.03050451 28.61819412 32.08662492 C 40.45309230 29.53463631 28.61213992 H 41.32888405 29.28864863 29.22113867 H 40.53206202 29.04745670 27.63049540 H 40.39384702 30.62642317 28.49593927 H 37.92589959 27.42656400 25.17839344 O 38.08101531 31.17365725 34.12616855 C 37.62312569 31.46248208 33.01997843 H 39.94111827 29.62803444 33.54062130 C 35.87476576 32.71606171 31.74988881 C 36.67651218 32.55334088 32.84806766 H 36.53206542 33.17618797 33.73217909 NAME = C12H10Br2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H10Br2/c1-7-3-5-10-9(11(7)13)6-4-8(2)12(10)14/h3-6H,1-2H3 # SMILES : Brc1c(C)ccc2c1ccc(c2Br)C # Smarts: Unknown # Reference code: RAPGUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.09957232 39.78430130 53.28920588 Br 34.29975737 42.04502951 50.01334788 C 29.18172377 40.86837304 50.94398245 C 28.83594583 41.44574538 49.73303927 C 29.89198161 41.98891362 48.95810812 H 29.64216766 42.44860860 48.00115268 C 31.20262860 41.95498831 49.36956567 H 31.98169707 42.38379869 48.74340031 C 31.56097308 41.36661368 50.60548442 C 27.42555567 41.51759677 49.22199790 H 26.98617421 40.51607979 49.11283690 H 27.39484108 42.01526420 48.24587380 H 26.77566417 42.07276165 49.91301210 Br 27.78151202 40.12307048 52.01925831 C 32.89954561 41.29972696 51.08862374 C 33.24532356 40.72235462 52.29956692 C 32.18928777 40.17918638 53.07449807 C 30.87864078 40.21311169 52.66304052 C 30.52029631 40.80148632 51.42712177 C 34.65571372 40.65050323 52.81060829 H 35.09509519 41.65202021 52.91976926 H 34.68642830 40.15283583 53.78673241 H 35.30560520 40.09533832 52.11959411 NAME = C8H9BrOS:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H9BrOS/c9-7-3-6-1-2-8(7,10-6)5-11-4-7/h1-2,6H,3-5H2/t6-,7-,8-/m1/s1 # SMILES : Br[C@@]12CSC[C@@]32C=C[C@H](C1)O3 # Smarts: Unknown # Reference code: RAPJUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.64552555 16.68198220 12.72792371 H 15.32847327 17.08495209 14.97958343 C 16.00527042 15.65661888 12.88770449 C 16.74818966 15.59865487 14.21998807 C 16.24929154 16.58372426 15.30305287 H 16.06649464 16.10283192 16.26879003 C 17.44751530 17.59307676 15.33053331 C 18.60347198 16.89589907 16.02360399 C 19.06409659 15.99987178 15.14380451 H 19.81442723 15.22846121 15.28714649 C 18.19369629 16.15780513 13.90793018 C 18.66398076 15.71250335 12.54271141 H 19.19635035 16.53238755 12.04667199 H 19.33345783 14.84896886 12.62857411 O 17.86522716 17.56898349 13.94593090 S 17.18756916 15.21021833 11.56648033 Br 16.80848422 13.72175025 14.86785494 H 18.88800499 17.03073288 17.06376763 H 17.20249979 18.61310083 15.63920997 NAME = C20H18N2O5S2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H18N2O5S2/c1-25-13-9-7-12(8-10-13)11-21-18-17(23)22(26-2)20(19(21)24)16(28-29-18)14-5-3-4-6-15(14)27-20/h3-10,16,18H,11H2,1-2H3/t16-,18+,20-/m0/s1 # SMILES : COc1ccc(cc1)CN1[C@@H]2SS[C@@H]3[C@](C1=O)(N(C2=O)OC)Oc1c3cccc1 # Smarts: Unknown # Reference code: TALGUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.81093271 41.36350987 47.79439459 C 33.98109466 41.13566455 47.77575175 C 33.27295893 40.62769990 48.86453657 C 31.87680051 40.68321449 48.92064998 C 31.16911736 41.25511285 47.85735803 C 31.87046120 41.76672890 46.75219650 C 33.25428005 41.70599915 46.71680357 C 29.05058529 40.85475198 48.88683281 H 34.57921466 38.62154196 42.22383922 H 33.81696911 40.17687935 49.69678575 H 31.36063834 40.27588751 49.78694721 H 31.30301037 42.20894540 45.93433958 H 33.78661714 42.10605414 45.85244508 H 28.00309538 41.04177059 48.63171844 H 29.20556265 39.77203271 49.01712429 H 29.29490774 41.37552318 49.82631263 S 38.15064867 37.27390577 45.88178201 C 40.97916513 39.47062337 41.80249656 H 41.54175238 39.66965347 40.89067423 H 39.36161598 40.83868934 41.28422310 H 35.90402913 38.13141915 41.11541489 H 35.89410540 39.79218034 41.80795466 S 36.90897613 37.78555272 47.44957611 O 37.87653346 40.41132834 43.52893895 O 37.24618455 41.92989065 45.68897643 O 36.45787092 38.19641085 43.05021241 N 36.24722835 38.90125344 44.23697501 N 35.96208217 40.25162152 46.59288712 C 38.61181136 38.94150878 45.28424652 C 39.56881709 38.94483413 44.13038379 C 40.78004637 38.29669416 43.91930420 C 41.48374698 38.56335509 42.73895681 C 39.76171108 40.13026022 42.00705120 C 39.07899860 39.83953655 43.17835304 C 37.38030059 39.73350928 44.67372378 C 35.64578250 38.73808836 41.99028391 C 35.41524545 38.29489357 45.15990879 C 35.62315629 38.84756596 46.57043763 C 36.85169358 40.77568097 45.69591304 C 35.48560317 41.06542257 47.71990963 H 39.00870069 39.49880822 46.14672806 H 41.17198111 37.59617966 44.65673417 H 42.43221723 38.06274560 42.55040754 H 34.69236054 38.69514944 47.12733961 H 35.93619427 42.05559440 47.57608244 H 35.88711492 40.64614986 48.65640241 NAME = C23H20O4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H20O4/c1-3-7-16(8-4-1)22-19(18-11-12-20-21(13-18)26-15-25-20)14-24-23(27-22)17-9-5-2-6-10-17/h1-13,19,22-23H,14-15H2/t19-,22-,23+/m0/s1 # SMILES : c1ccc(cc1)[C@@H]1O[C@@H](OC[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 # Smarts: Unknown # Reference code: TALYOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.89294663 6.49555963 23.15766304 C 7.89149144 5.55008967 23.41487490 C 8.22956973 4.60612479 22.44489230 H 9.01247455 3.87633518 22.65196077 C 7.57259012 4.59718475 21.21329555 H 7.83830350 3.85956498 20.45592635 C 6.57576801 5.53965540 20.95534033 H 6.06177701 5.54217689 19.99397217 C 6.23518381 6.48492955 21.92324591 H 5.46558448 7.22809360 21.72221279 O 7.61266801 7.75264707 25.04940340 C 5.54693098 9.58610131 24.60414779 H 4.67954713 9.15339605 25.13964638 C 7.27702631 8.61533841 26.14433275 H 6.51343598 8.11257464 26.77123429 H 7.45406000 8.89252237 28.84319917 C 6.49445995 7.48801798 24.22304578 H 5.68365645 7.06836406 24.86607823 H 8.40825161 5.56721795 24.37288290 C 5.13064735 10.54814101 27.52058630 H 4.56584418 9.62511801 27.39930838 O 3.81908789 11.31644558 29.47825366 C 4.80281476 11.43962431 28.52109362 O 5.00089053 13.28868375 29.81802970 C 3.78225267 12.59598824 30.13331566 H 3.71831095 12.44695644 31.21843600 H 2.92163741 13.17657053 29.75206384 C 5.51134744 12.62244958 28.72500834 C 6.58624072 12.96539465 27.93029518 H 7.14836871 13.88224025 28.09593890 C 6.92450631 12.06801796 26.90300936 H 7.77400968 12.30009128 26.26131376 C 6.22369321 10.87729704 26.68459091 H 5.20494581 10.48009053 24.06851094 C 6.67072012 9.93857040 25.59152208 H 7.47220240 10.42804924 25.01807883 C 8.51670642 8.85505291 26.96641977 C 8.42338430 9.00056639 28.35489800 H 9.46751621 9.40616431 30.19570958 C 9.55551563 9.29315322 29.11512539 C 10.79749368 9.43459200 28.49424058 H 11.68414927 9.65831031 29.08748525 C 10.89906689 9.28135080 27.11010639 H 11.86744307 9.38282164 26.61959750 C 9.76530230 8.99676719 26.34900454 H 9.84297085 8.86955509 25.26982232 NAME = C18H22O4S4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H22O4S4/c1-7-21-15(19)13(17-23-9(3)10(4)24-17)14(16(20)22-8-2)18-25-11(5)12(6)26-18/h7-8H2,1-6H3 # SMILES : CCOC(=O)/C(=C\1/SC(=C(S1)C)C)/C(=C\1/SC(=C(S1)C)C)/C(=O)OCC # Smarts: Unknown # Reference code: TARJUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.90803586 34.02930478 33.04942611 H 22.87980904 35.26668164 32.23767998 H 23.54319781 33.64005986 32.48260092 S 22.57608518 36.11791777 35.09076705 S 22.87579842 35.11809063 39.80343317 C 23.61712329 36.20707348 36.48627110 C 23.48710154 34.85337598 34.26464853 C 23.25079517 34.38741949 41.35555000 C 22.29811016 33.33100380 41.82675650 H 22.25053472 32.49042008 41.11900096 H 22.60073370 32.93117070 42.80067872 H 21.27817338 33.72939558 41.93024683 O 22.27343149 38.78479292 38.61818550 O 21.51299141 38.04802441 36.58921504 C 22.32362525 37.98357195 37.51480535 C 23.43821814 37.05275418 37.55922714 C 21.24704362 39.80331565 38.61983087 H 20.36778036 39.42621111 38.08171241 H 20.99571360 39.93666409 39.67967738 C 21.75966610 41.09506287 38.00478897 H 20.99042067 41.87648438 38.07925073 H 22.65900170 41.44607502 38.52723138 H 22.00112755 40.95320287 36.94396872 H 26.56963280 33.72941489 34.30661656 S 25.27172007 36.11794941 41.14615217 S 24.97201334 35.11807394 36.43348419 C 24.23068990 36.20708885 39.75064150 C 24.36070245 34.85341289 41.97227709 C 24.59701613 34.38739525 34.88137208 C 25.54971474 33.33099410 34.41016096 H 25.59734612 32.49043634 35.11794051 H 25.24706509 32.93111828 33.43626625 C 24.91849924 34.42295230 43.29556985 H 25.93980457 34.02946209 43.18752853 H 24.96788898 35.26672652 43.99927640 H 24.30466343 33.64004478 43.75429395 O 25.57442545 38.78475193 37.61868982 O 26.33483708 38.04802184 39.64768364 C 25.52421046 37.98355806 38.72208762 C 24.40960569 37.05275481 38.67767577 C 26.60079981 39.80328746 37.61705172 H 27.48009030 39.42617335 38.15511996 H 26.85208709 39.93668261 36.55720118 C 26.08817781 41.09500011 38.23216727 H 26.85737798 41.87646039 38.15765075 H 25.18877805 41.44597545 37.70981044 H 25.84681618 40.95310701 39.29300557 NAME = C12H11N3O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H11N3O/c1-9-2-4-10(5-3-9)14-15-12-7-6-11(16)8-13-12/h2-8,16H,1H3/b15-14+ # SMILES : Cc1ccc(cc1)[N][N]c1ccc(cn1)O # Smarts: Unknown # Reference code: DUPYAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.15483057 41.44681979 34.57963420 C 28.91568749 41.18451965 35.15830722 C 28.02221064 40.28332187 34.56643182 C 28.41174340 39.64854926 33.36997487 C 29.64139890 39.90023657 32.78340015 C 26.67987035 39.99604875 35.18013083 N 32.12160484 40.55938118 31.81125576 N 31.80465160 41.14576753 32.88753644 H 30.85608428 42.14666418 35.03387787 H 28.63548903 41.68679074 36.08531152 H 27.72623468 38.94240473 32.89711643 H 29.94258656 39.40991809 31.85919269 H 25.86384756 40.28869560 34.50295209 H 26.55633238 38.92219215 35.38213922 H 26.54356245 40.53618595 36.12462239 H 35.12877997 39.99634944 28.68816255 H 37.12491654 41.14017132 28.78649696 C 34.89685615 40.52373712 29.62161843 C 35.83251960 41.41274339 30.17216150 C 35.50530371 42.07042897 31.36473541 C 34.27510317 41.81138025 31.94198137 C 33.40016526 40.90192564 31.31571250 N 33.71298440 40.27074330 30.17237835 O 37.04385053 41.66511701 29.60030442 H 36.21636164 42.76539682 31.81086307 H 33.96533419 42.29202065 32.86791829 NAME = C20H18BrNO5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H18BrNO5/c1-22-15(7-9-18(22)23)19(13-4-8-16-17(10-13)26-11-25-16)27-20(24)12-2-5-14(21)6-3-12/h2-6,8,10,15,19H,7,9,11H2,1H3/t15-,19-/m0/s1 # SMILES : Brc1ccc(cc1)C(=O)O[C@H]([C@@H]1CCC(=O)N1C)c1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: TAVJAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.99479402 60.37915296 55.58232188 C 59.99049674 60.27325323 54.19036785 H 59.29606590 59.59942695 53.69262151 O 68.72326691 65.37864979 52.43392435 O 63.49797474 63.52375629 53.99777810 O 62.76907631 62.62785983 52.03412558 N 66.77098897 64.14317438 52.34234776 C 67.82324924 64.76073103 52.98638169 C 67.64227374 64.52505527 54.48224225 C 66.55540416 63.44721643 54.57515634 C 65.79908090 63.53126563 53.22995591 C 64.45907608 64.33578667 53.27830368 C 64.56309089 65.68255378 53.94532805 C 65.05095677 66.76437586 53.20432517 C 64.47084323 67.08662915 55.86722664 C 64.25689502 65.84123493 55.31434070 C 66.63145758 64.15791162 50.90432731 C 62.71158261 62.70107313 53.24795779 C 61.77936038 61.91010210 54.09575492 C 61.76577824 62.00084957 55.49465986 C 60.87525822 61.23653995 56.24373462 C 60.88650112 61.04121503 53.45388649 H 68.59887478 64.23291177 54.92979758 H 67.33863294 65.47549372 54.94438859 H 67.00980851 62.45203313 54.66356958 H 65.88443544 63.57661307 55.43128792 H 65.53295834 62.52983089 52.85430948 H 64.09658675 64.44740322 52.24779144 H 65.27088079 66.63394084 52.14575772 H 63.86033543 65.02073399 55.90658880 H 62.45650154 62.67214978 56.00015420 H 60.86328810 61.30460522 57.32968409 H 60.90713412 60.97924612 52.36669917 H 65.75908788 64.74359938 50.57514423 H 66.52393440 63.13599487 50.51275701 H 67.53807957 64.61722866 50.49400820 O 65.12855563 69.25448084 55.93589908 O 64.28181282 67.47670684 57.17386517 C 65.27988324 68.02306599 53.78494285 C 64.97775088 68.15299974 55.12566691 C 64.48195524 68.90131861 57.17038729 H 65.67370501 68.85472173 53.20483087 H 63.50150144 69.40840532 57.22790278 H 65.12874998 69.17915018 58.01235946 NAME = C23H22O3S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H22O3S/c1-12-2-8-17(9-3-12)27(26)23-16-7-6-15(11-16)20(23)21(24)18-13-4-5-14(10-13)19(18)22(23)25/h2-9,13-16,18-20H,10-11H2,1H3/t13-,14+,15-,16+,18-,19+,20+,23-,27+/m1/s1 # SMILES : O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)[C@@]2([C@H]1[C@@H]1C=C[C@H]2C1)[S@@](=O)c1ccc(cc1)C)C3 # Smarts: Unknown # Reference code: TAWLIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.98827567 35.57369167 41.13582112 C 27.99636495 39.63614091 37.92597393 H 25.79140037 39.04277528 37.97803330 H 28.47561018 38.67286398 37.71909545 S 26.94966091 36.85764162 39.46388703 O 28.28074689 36.62300389 38.80826392 O 29.69323067 39.46337368 42.18641137 O 24.76787222 38.34659277 40.81149503 C 26.92885038 38.74536148 39.90721175 C 26.59058695 39.52105255 38.55305801 C 28.34697561 39.24098875 40.23775370 C 28.60445255 39.65939310 41.66758723 C 25.83262375 38.93984760 40.93365114 C 25.41949891 39.57544162 43.43383088 C 26.16071703 38.34005093 43.91007508 C 27.41119387 38.71300560 44.22614184 C 27.07180403 36.13216686 41.11745556 C 28.30465866 36.05350604 41.76627137 C 28.38787452 35.39908897 42.99115252 C 27.26219950 34.79645211 43.57381998 C 26.04413815 34.85735211 42.88265703 C 25.94141003 35.52114729 41.66095374 C 27.35816785 34.12468563 44.91634770 H 29.07369600 38.44843275 40.00198985 H 24.32757612 39.52166116 43.42600079 H 25.76403255 37.33008728 43.87113199 H 28.24434778 38.06814160 44.49171235 H 29.19376979 36.48410543 41.30763390 H 29.34985676 35.34953465 43.50384832 H 26.55352419 33.39336921 45.06104770 H 27.27876653 34.86590415 45.72663773 H 28.31889953 33.60912895 45.04233303 H 27.98216131 40.26767449 37.02882988 C 26.36529096 40.96447947 38.96555949 C 27.55885828 41.47006649 39.32330117 C 28.58932683 40.37501387 39.14468815 C 27.49094871 40.37601285 42.40479408 C 26.03356025 39.96111221 42.03873801 C 27.52387244 40.20441517 43.96409375 C 26.08849239 40.65513298 44.31206666 H 25.39053509 41.44061127 39.04828257 H 27.75620194 42.45375902 39.74426679 H 29.63814357 40.68253997 39.09460641 H 27.62989097 41.44287767 42.15619873 H 25.49353660 40.84698347 41.66372391 H 28.35682597 40.72419975 44.44478609 H 25.85805577 40.52548182 45.37673447 H 25.85766178 41.68534690 44.00255121 NAME = C24H18N2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C24H18N2/c1-3-11-19(12-4-1)25-23-17-9-7-15-21(23)22-16-8-10-18-24(22)26(25)20-13-5-2-6-14-20/h1-18H # SMILES : c1ccc(cc1)n1n(c2ccccc2)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: TAXGEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.80500238 41.70541004 32.29275270 C 23.31479426 40.43582660 31.96594424 C 24.12490286 39.31425100 32.12174316 C 25.16623251 36.28822352 36.22768898 H 23.16214032 42.57951656 32.19367795 H 22.29172675 40.31931579 31.60955445 H 23.75422008 38.31553076 31.89398789 H 25.08331598 36.39485045 38.38748112 H 24.50383590 35.42480043 36.16175822 H 28.38714550 35.57580648 28.75099970 H 28.99691197 35.04997335 31.11392551 C 26.53220703 37.94733907 30.35993317 C 27.07580417 37.19955137 29.31633789 C 27.96193848 36.15253252 29.57132699 C 28.30168527 35.86063717 30.89460112 H 25.85933155 38.77474316 30.14334292 H 26.81026134 37.45311611 28.28977742 C 25.43483626 39.46612337 32.58160673 N 26.28636843 38.34530562 32.77267940 N 27.09123542 38.46581812 33.92252609 C 27.90101623 39.63262947 33.90343905 C 29.21397172 39.61457185 34.37924728 C 29.98271306 40.77410255 34.32471148 C 29.44836577 41.94410893 33.77287583 C 28.14434361 41.95739209 33.28791560 C 27.33959115 40.80945503 33.35990951 C 25.95184550 40.74182644 32.89905385 C 26.86282587 37.64056711 31.68867801 C 27.75847831 36.59021654 31.94814671 C 26.53829100 37.94832893 35.11846669 C 26.85147063 38.50437671 36.36815573 C 26.33306280 37.93849537 37.53212907 C 25.48916018 36.82898444 37.47470467 C 25.68495800 36.83441376 35.05727662 H 25.46967600 42.84354689 33.03945820 H 29.61955706 38.68830308 34.78451226 H 31.00810896 40.76153057 34.69304197 H 30.05914086 42.84407679 33.70836928 H 27.74638233 42.86610003 32.83624170 H 28.02804467 36.36040859 32.97714704 H 27.49100249 39.38281952 36.42838207 H 26.58452382 38.38474865 38.49455073 H 25.42864192 36.41089199 34.08812278 NAME = C15H22O7:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H22O7/c1-9(16)20-8-12-11(21-10(2)17)6-7-13(22-12)15(3,4)14(18)19-5/h6-7,11-13H,8H2,1-5H3/t11-,12+,13+/m0/s1 # SMILES : COC(=O)C([C@H]1C=C[C@@H]([C@H](O1)COC(=O)C)OC(=O)C)(C)C # Smarts: Unknown # Reference code: TAYCIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.80492002 29.37029005 19.44414251 C 20.48464274 29.29556488 17.97869890 O 23.96858683 29.23162415 18.70271800 H 23.50614165 27.24512429 19.53495293 H 19.88255622 28.41355436 17.73805364 H 19.97835988 30.21292683 17.66459793 H 21.43927925 29.22181569 17.43751738 C 23.67035063 25.84551716 25.18736082 C 22.24496055 26.40910288 25.05070012 C 21.78661391 26.19089600 23.57794982 C 20.43258193 26.76296066 23.27555102 C 20.22759255 27.61573183 22.26762887 C 21.34315592 28.02569487 21.35719885 O 22.81654886 26.75964869 22.76159490 C 22.45087835 26.96552383 21.40112513 O 20.86474099 28.11590965 19.98869560 C 23.69744617 27.32789367 20.61165724 O 23.73508254 24.55921172 24.74889889 C 25.03619780 23.94929670 24.84249259 O 24.61768877 26.43441956 25.66032657 C 21.33463433 25.62387703 26.01860082 C 22.25789769 27.89956331 25.40671225 O 21.02004663 30.38941259 20.06720507 O 24.13423876 28.67099637 20.90758425 C 24.19125165 29.54275459 19.85544607 C 24.51916555 30.92760497 20.33537401 H 21.75626206 25.09657171 23.40064735 H 19.60135562 26.44005599 23.90352391 H 19.23912009 28.02917996 22.06286994 H 21.74536041 29.00902120 21.63975514 H 22.05530531 26.02616142 20.96482085 H 24.51228448 26.65025103 20.89783436 H 21.74859513 25.65585034 27.03487346 H 20.33369278 26.07258899 26.05967338 H 21.23694761 24.57162656 25.72327409 H 22.63803741 28.04954317 26.42363002 H 21.24133927 28.30893010 25.34735892 H 22.90002125 28.46092526 24.71934918 H 25.05186984 31.47271791 19.55050922 H 25.09880186 30.90951788 21.26356637 H 23.56738121 31.44357931 20.52897022 H 25.76599863 24.50876276 24.24411828 H 25.37771569 23.92160704 25.88472090 NAME = C13H15NO:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H15NO/c1-10-6-5-9-12(15)14-13(10)11-7-3-2-4-8-11/h2-8,10,13H,9H2,1H3,(H,14,15)/t10-,13+/m1/s1 # SMILES : C[C@@H]1C=CCC(=O)N[C@@H]1c1ccccc1 # Smarts: Unknown # Reference code: YOFNEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.16129276 48.19452231 45.70386194 H 59.23960632 47.45564357 44.90682207 H 57.46462282 49.20465444 44.82880174 N 59.09456067 50.62414773 50.16372587 C 58.74128087 51.18602244 51.35857099 C 58.95385488 50.09623654 47.77182589 C 58.82469402 51.16799099 48.83702254 C 59.36390160 53.59521682 49.39807735 C 57.98603228 52.51275394 51.28661629 C 58.06780595 50.11271039 46.68691154 C 59.69503372 52.41800802 48.51634459 C 58.65390013 53.63727712 50.53404116 H 57.28303366 50.87053132 46.65154078 H 57.77675584 51.50892428 48.81223040 H 59.54484776 49.71830967 50.24207205 H 59.42321891 52.70825137 47.48552670 H 58.54168612 54.61692044 51.00433670 H 56.98193088 52.31339830 50.86888119 O 58.99651864 50.64072374 52.42847594 H 57.82439631 52.81026156 52.32811934 C 59.94850637 49.10914548 47.80191964 C 60.04923697 48.16477088 46.77919373 H 60.66898662 49.07130477 48.62034438 H 60.82871478 47.40432441 46.82411363 C 61.20662947 52.14139453 48.53629607 H 61.49581750 51.41141458 47.76955765 H 61.76479118 53.06688144 48.34375926 H 61.51942782 51.76530295 49.51946897 H 59.78563249 54.54240392 49.04815381 NAME = C29H20:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C29H20/c1-2-10-20(11-3-1)28-25-16-8-6-14-23(25)19-27-24-15-7-4-12-21(24)18-22-13-5-9-17-26(22)29(27)28/h1-17,19H,18H2 # SMILES : c1ccc(cc1)c1c2c3ccccc3Cc3c(c2cc2c1cccc2)cccc3 # Smarts: Unknown # Reference code: TAYGIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.34275942 37.24805249 36.64986060 C 26.11055727 37.09020528 36.05645020 C 25.61424849 35.79125783 35.80074729 C 26.34387555 34.67765855 36.15869005 C 27.60695152 34.80256119 36.79947780 C 28.39532788 33.67500611 37.19206288 C 29.66389568 33.85138004 37.75851971 C 30.44588825 32.67233237 38.21992082 C 29.88058696 31.73274432 39.09522459 C 31.88190831 30.38790347 39.01942595 C 32.46921951 31.33107328 38.17792009 C 31.77095330 32.47497725 37.78108924 C 32.44672780 33.56395038 36.98377872 C 32.67528729 34.72762331 37.92015645 C 33.96108914 35.06168847 38.35291578 C 31.56456354 35.43995080 38.42357984 C 30.19558620 35.17800091 37.91777406 C 29.41088418 36.26525461 37.57369178 C 28.12032026 36.12099889 37.02521040 C 27.86467908 32.30628593 36.93062665 C 26.73827757 31.82006422 37.61125787 C 26.25746347 30.53406772 37.36761335 C 26.88974543 29.71478546 36.43064715 C 28.00355646 30.19264410 35.73811815 C 28.48557007 31.47685919 35.98608449 H 27.74645888 38.24473648 36.83463892 H 25.52204389 37.96241248 35.77201295 H 25.95375483 33.68428849 35.94535777 H 33.49248611 31.18687432 37.82734002 H 34.81294658 34.50663358 37.95673110 H 29.81725656 37.27112843 37.68776143 H 26.24798037 32.45454433 38.35057376 H 25.38783754 30.16936801 37.91465839 H 26.51575635 28.70884145 36.24083474 H 28.50225865 29.56141242 35.00255748 H 29.36128346 31.84415304 35.45085380 H 31.81405091 33.87277147 36.13616739 H 33.40152116 33.20863590 36.57646009 C 30.58724619 30.60152870 39.49390322 C 34.16775346 36.08369230 39.27883141 C 33.07280615 36.77884153 39.79274650 C 31.78665655 36.45800597 39.36448739 H 28.87054085 31.89352673 39.46751876 H 30.12488845 29.88659612 40.17405443 H 32.43811401 29.49858741 39.31576360 H 33.21848183 37.56628511 40.53202651 H 30.93052866 36.99102070 39.77872000 H 35.17859268 36.32920853 39.60424168 NAME = C25H19NO(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C25H19NO/c1-16-10-12-18(13-11-16)24-20-8-5-6-17(2)23(20)25(26-24)15-14-22(27)19-7-3-4-9-21(19)25/h3-15H,1-2H3/t25-/m0/s1 # SMILES : Cc1ccc(cc1)C1=N[C@@]2(c3c1cccc3C)C=CC(=O)c1c2cccc1 # Smarts: Unknown # Reference code: TAYPIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.72879823 26.59633015 21.47715105 H 19.86920384 24.67628448 20.36688801 C 22.39081462 19.69871576 24.29157604 H 22.37261375 18.61123229 24.36224354 C 23.42653764 20.33093711 23.60410494 H 24.22728441 19.74970804 23.15032309 C 23.40772638 21.72612413 23.53623990 C 25.58899396 21.31963115 21.25722396 H 24.73133747 20.65742317 21.14538874 C 26.73175147 21.09103915 20.49244940 H 26.75772141 20.23868657 19.81173622 C 27.84242388 21.93919562 20.57501255 C 29.08865698 21.67442428 19.77475463 H 29.89234967 21.28272747 20.41647188 H 28.91004427 20.93799797 18.98182674 C 21.34905249 21.84569497 24.86347455 H 19.53061541 21.93909954 26.01300253 C 21.37185650 20.44187475 24.89493929 H 20.56961450 19.91787732 25.41701559 C 22.73391776 23.94323149 23.98104410 C 20.98694156 25.80328993 23.90985176 C 19.94348031 26.47237172 23.25116993 H 19.47132469 27.30814774 23.76683256 C 20.17792526 24.99359419 21.36305762 C 21.21014306 24.32233617 22.01102621 H 21.70433155 23.48336628 21.52105172 C 21.62443695 24.71726671 23.28767735 C 22.39815781 22.46493792 24.17522724 C 24.31416620 22.71479499 22.91746570 C 25.51933046 22.41981234 22.12416866 H 29.46896562 22.59361586 19.30895575 C 27.76344867 23.04254942 21.44013553 H 28.61245675 23.72402046 21.51747529 C 26.62400925 23.28453410 22.19668631 H 26.56635498 24.14991693 22.85552748 N 23.95742286 23.94631212 23.14210626 C 23.13276060 24.52372172 25.31340076 H 23.97250937 24.02053198 25.79669790 C 22.52357883 25.56883612 25.89310632 H 22.84198260 25.94753413 26.86481595 C 21.39231796 26.26837911 25.26668805 C 20.24412715 22.61637734 25.52949022 H 19.69450770 23.23175267 24.80359391 H 20.63373341 23.30379743 26.29296452 O 20.81643772 27.19410556 25.84026039 NAME = C13H12N2O8:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H12N2O8/c1-22-10(19)13(21,11(20)23-2)12(6-5-7(16)14-12)15-8(17)3-4-9(15)18/h3-6,21H,1-2H3,(H,14,16)/t12-/m0/s1 # SMILES : COC(=O)C([C@]1(C=CC(=O)N1)N1C(=O)C=CC1=O)(C(=O)OC)O # Smarts: Unknown # Reference code: YOJLAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.02437254 16.92689562 24.95421619 C 18.67439122 15.62960338 24.61171661 H 18.20505372 14.89387030 23.96607510 H 20.54636291 14.70362015 25.25766726 O 19.20689176 14.20589682 28.39013463 O 17.81620460 15.89681538 27.79672958 O 19.12285428 18.22412203 28.68474765 N 18.93953735 17.58431742 25.76342411 H 18.68761665 18.40399223 26.30268820 C 19.01994203 15.33152547 27.99628307 C 20.18740039 16.30934203 27.63918804 C 20.23851860 17.50027541 28.62662348 C 20.07534629 16.77724399 26.09412867 C 19.84290447 15.52690631 25.25142385 C 16.68227759 15.02441130 27.99763126 H 16.76990629 14.13788906 27.35823851 H 15.81089154 15.62028518 27.71549153 H 16.62187903 14.71019714 29.04654437 C 19.18579018 19.39572509 29.53630906 H 19.46801356 19.10902279 30.55533782 H 18.17855342 19.81814266 29.51305933 H 19.91610404 20.10379387 29.12874105 O 22.58063760 15.78448615 24.64923678 C 22.45791672 16.91495318 25.06944226 C 23.46059200 18.02200439 24.96347713 H 24.42428978 17.86461723 24.48837435 O 21.39227975 15.61893255 27.75735841 H 21.89754478 16.09879523 28.44924204 O 21.24548550 17.69801085 29.28463078 O 20.82886885 19.57614169 26.61379200 N 21.33531187 17.46617459 25.73466811 C 22.95050458 19.12771891 25.51304637 H 23.38464210 20.11813780 25.61187057 C 21.58604050 18.81683773 26.03384482 NAME = C15H24O5:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H24O5/c1-4-7-11-13-12(19-15(2,3)20-13)9-6-5-8-10(16)14(17)18-11/h6,9-13,16H,4-5,7-8H2,1-3H3/b9-6-/t10-,11+,12-,13+/m0/s1 # SMILES : CCC[C@H]1OC(=O)[C@@H](O)CC/C=C\[C@H]2[C@@H]1OC(O2)(C)C # Smarts: Unknown # Reference code: TECCAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.59650821 20.14352268 24.41574269 C 12.40893959 21.04624585 23.70499048 H 11.80215140 20.33301110 23.14190192 C 14.90498590 20.67830810 22.16672138 H 14.29653213 19.78845162 22.37540440 H 10.73288800 20.70691303 20.84342301 C 15.94795219 20.33799545 21.10760015 H 16.50319765 19.45733486 21.46616628 H 15.39832255 20.01170376 20.21074953 C 17.99984618 20.98660957 19.75650253 H 17.55035008 20.62395833 18.82083806 H 18.59431981 20.16301686 20.17732113 O 15.39198793 18.95995520 24.27070147 C 15.88878347 20.82078764 25.75095214 H 16.62592136 20.18769180 26.26865443 C 12.62415200 20.80412271 25.00607356 H 12.17992795 19.89176299 25.41710097 C 14.60638467 20.85471635 26.61582312 H 14.89717608 21.33993896 27.55809227 H 14.32015257 19.81999434 26.85716151 O 13.21673544 21.53191795 20.69331934 O 11.87564226 22.77553172 22.09276420 C 13.99349289 21.85700476 21.83954939 H 14.60706785 22.75948938 21.65579101 C 12.92209463 22.20772611 22.90362589 H 13.29422958 23.00379536 23.56197192 C 12.06810698 22.39520724 20.71238090 C 10.87298747 21.59429351 20.21619631 H 9.96511630 22.20768610 20.26166724 H 11.03046191 21.27501816 19.17824064 C 12.32031276 23.65935781 19.89001252 H 13.22159234 24.17504075 20.24398875 H 11.47220819 24.34775090 19.99114086 H 12.44829377 23.40786081 18.82964176 C 16.92841447 21.45653019 20.74153822 H 17.41003551 21.83717214 21.65551581 H 16.38145054 22.30544750 20.30257776 H 18.69254107 21.79887729 19.49944616 O 16.45315362 22.12149944 25.61616560 H 16.26332009 22.41718048 24.70977533 C 13.41130676 21.61212683 25.99929227 H 12.73402198 21.88210926 26.82599514 H 13.76317098 22.56241759 25.57432955 NAME = C6H8N2O2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H8N2O2/c9-5-4-2-1-3-8(4)6(10)7-5/h4H,1-3H2,(H,7,9,10)/t4-/m0/s1 # SMILES : O=C1NC(=O)[C@H]2N1CCC2 # Smarts: Unknown # Reference code: PRHDNA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.30263063 15.14355662 20.96389358 O 28.35597763 15.45700325 19.79096222 N 28.03790809 15.13036049 23.30818153 C 28.39261775 13.85340677 22.91377253 H 27.85372591 15.77894423 25.32872198 C 28.08422345 16.05634495 22.17092124 H 27.12994550 16.59306666 22.04257507 H 28.26914260 17.88146178 24.30305635 H 28.61717970 13.04145014 20.95416241 O 28.66053169 12.89725377 23.61599202 C 28.60166639 15.73497077 24.52690974 H 29.43655217 15.11407038 24.88106352 C 29.21722003 17.02713445 22.54154349 H 29.14188584 17.98599428 22.01788577 H 30.18755226 16.57569246 22.28719015 C 29.04863204 17.14292796 24.06808373 H 29.96744522 17.46514927 24.57166177 NAME = C16H18F2N2O4S2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C16H18F2N2O4S2/c1-3-5-19-7-9-25(21,22)15-12(18)14-16(11(17)13(15)19)26(23,24)10-8-20(14)6-4-2/h3-4H,1-2,5-10H2 # SMILES : C=CCN1CCS(=O)(=O)c2c1c(F)c1c(c2F)N(CC=C)CCS1(=O)=O # Smarts: Unknown # Reference code: TEDCAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 39.64255951 36.16481692 30.63719141 O 40.52364956 33.27492630 31.65091628 O 38.41375239 34.32494437 32.54636834 C 40.47043836 36.56255927 31.62860625 C 40.69396533 35.69256026 32.69219242 C 40.23137630 33.44801064 34.26847136 H 39.49229334 33.85409675 34.97021930 H 40.08473052 32.36467208 34.16425876 H 40.61738053 35.29830223 36.60603683 C 39.97555114 39.35660644 27.09283388 H 39.13498248 39.58764265 26.43942493 H 40.94718578 39.76784706 26.81003339 N 40.69402872 38.68961613 30.47741909 C 41.01545960 37.85529185 31.54891646 C 40.85976356 40.11844890 30.69402612 C 40.95535136 38.22502286 29.10160886 C 39.83282434 38.59271422 28.17770495 H 40.55741570 40.63660299 29.77478010 H 40.17550347 40.44898614 31.49006125 H 41.07487832 37.13577052 29.12851927 H 38.85284952 38.19303579 28.45108395 N 41.83397145 35.24638463 34.85358105 C 41.51254029 36.08070868 33.78208371 C 41.66823660 33.81755176 34.63697393 C 41.57264817 35.71097711 36.22939137 C 42.69517607 35.34328211 37.15329263 H 41.97058432 33.29939755 35.55621995 H 42.35249666 33.48701425 33.84093887 H 41.45312004 36.80022949 36.20248312 H 43.67514989 35.74296688 36.87991716 C 42.55245421 34.57936148 38.23814555 H 43.39301444 34.34837167 38.89158441 H 41.58081185 34.16816946 38.52097633 S 42.68295749 39.83482725 32.69439024 F 42.88544070 37.77118332 34.69380854 O 42.00435087 40.66107382 33.68008386 O 44.11424788 39.61105554 32.78463167 C 42.05756176 37.37344107 33.70239377 C 41.83403480 38.24344004 32.63880762 C 42.29662393 40.48798955 31.06252869 H 43.03570676 40.08190331 30.36078068 H 42.44326979 41.57132808 31.16674123 H 41.91061942 38.63769566 28.72496264 NAME = C21H20F2N2O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H20F2N2O/c1-14-24-19-17(11-7-13-26-19)20(15-8-3-2-4-9-15)21(22,23)16-10-5-6-12-18(16)25(14)20/h2-6,8-10,12,17,19H,7,11,13H2,1H3/t17-,19+,20-/m1/s1 # SMILES : CC1=N[C@H]2OCCC[C@H]2[C@]2(N1c1ccccc1C2(F)F)c1ccccc1 # Smarts: Unknown # Reference code: TEFXAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.74894560 34.78020506 24.80746558 H 27.83712021 33.18514644 24.04160306 C 32.18734746 30.52840900 22.44681776 H 33.10207001 30.31430986 21.89488697 C 31.26415872 29.52032323 22.74060158 H 31.45287226 28.49531908 22.42566791 C 30.09912574 29.83260886 23.44572503 H 29.38523088 29.04201352 23.67707117 C 29.82372521 31.13194620 23.88403884 H 30.78120484 35.28321750 21.68464037 F 32.43339662 33.58604929 21.38144650 C 29.63512540 34.37262729 23.94906651 C 30.81993538 35.86513835 22.61736728 C 32.13011988 35.55004174 23.37775204 H 32.96616453 35.71530743 22.68074851 C 32.13072428 34.04292409 23.76816722 H 28.61664172 33.43664846 25.62030225 C 30.83353053 38.14697521 23.26914380 H 29.95394310 38.00722217 23.92252242 H 30.76570960 39.13835548 22.80392827 C 32.12315571 37.97694578 24.06109292 H 32.13348214 38.67298328 24.91342778 H 32.97952414 38.23818123 23.41857365 C 32.26632990 36.53368222 24.55620966 H 31.49128646 36.32181195 25.30930689 H 33.22974550 36.40113912 25.06184270 C 32.68853671 33.07870775 22.65348760 C 30.74904530 32.13750765 23.58920691 C 31.91381052 31.81726951 22.87479036 H 28.91928431 31.32934458 24.45161399 C 32.90776817 33.78938566 25.07600343 C 32.27633773 33.27545573 26.21208824 H 31.22144344 33.01347668 26.16912886 C 32.97920253 33.09249421 27.40460270 H 32.46210311 32.68885722 28.27512897 C 34.33074209 33.42080882 27.48171701 H 34.88135751 33.27698784 28.41109737 C 34.97211607 33.93779274 26.35464387 H 36.02830515 34.20332288 26.39884279 C 34.26908368 34.12187099 25.16659251 H 34.79104479 34.53133453 24.30361857 F 34.04645474 32.90718897 22.68722798 N 30.74472454 33.50886634 23.91321619 N 29.65773350 35.54127660 23.42211497 O 30.77344817 37.21437342 22.18450775 NAME = C13H20N2O8:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C13H20N2O8/c1-6(16)21-9(10(12(19)14-4)22-7(2)17)11(13(20)15-5)23-8(3)18/h9-11H,1-5H3,(H,14,19)(H,15,20)/t9-,10-,11+ # SMILES : CNC(=O)[C@H]([C@@H]([C@H](C(=O)NC)OC(=O)C)OC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: TEKZAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.27244521 41.94478063 32.24993482 H 19.03642377 42.23656780 32.22877904 H 18.02984448 42.94282678 33.52339534 C 17.66990109 45.10715310 32.29454070 C 17.44717743 46.28525543 31.32805002 C 18.60421398 47.27038223 31.46561472 C 18.51637855 48.50923540 30.54994911 C 17.10688420 49.12327972 30.49786475 C 15.57255751 50.70982955 31.59460948 H 15.64219326 51.76048282 31.27711422 H 14.85453300 50.19426954 30.94867756 C 16.03907110 45.76426773 29.47169911 C 16.04710113 45.66350669 27.97514893 H 16.92635163 45.12207368 27.60904380 H 16.09476117 46.68904907 27.58146452 H 15.12387570 45.19122695 27.62856604 C 20.90853836 46.75077594 31.95972173 C 20.64225280 49.65701301 30.43613457 C 21.48972163 50.64120633 31.19191024 H 20.91157161 51.52991852 31.47068156 H 22.35541298 50.92215441 30.58683324 N 17.84732568 43.90082634 31.70453052 N 16.84807070 50.02949831 31.47455236 O 17.33136984 45.88942106 29.94661817 O 15.06711722 45.75991058 30.18875747 O 19.82240600 46.55451794 31.14926732 O 19.43333167 49.50341024 31.06852073 O 20.96421992 49.05224299 29.43833733 O 16.29506937 48.76441398 29.64755394 H 17.85057889 43.87961462 30.69117013 H 16.50724006 46.76144638 31.64019493 H 18.65129638 47.59435227 32.51525212 H 18.80799386 48.23995531 29.52848146 H 17.62511741 50.31179734 32.06232504 H 15.21702987 50.67376285 32.63215264 O 17.68715257 45.31418158 33.50463223 O 20.91729869 47.48216401 32.92546062 C 22.07661564 45.95896899 31.44034441 H 22.44637242 46.44236794 30.52501990 H 21.77263244 44.93996845 31.17469456 H 22.87146209 45.94073771 32.19025483 H 21.82925768 50.16207939 32.12112981 NAME = C18H14O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C18H14O/c1-2-13-18(19)16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18/h1,3-12,19H,13H2 # SMILES : C#CC[C@]1(O)c2ccccc2C=Cc2c1cccc2 # Smarts: Unknown # Reference code: YUFPOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.96708955 25.64822903 30.70761194 H 23.76500271 25.42767496 29.99881293 C 21.74559330 26.12640585 30.25516321 H 21.58982321 26.29683152 29.18890074 C 20.69318219 26.44049170 31.14155159 C 19.50623019 27.04183017 30.55299904 H 19.38693860 26.86041722 29.48210137 C 19.25215685 27.79778584 33.58814323 C 19.73959702 26.34123515 33.52808579 O 20.23614900 25.92476047 34.79855763 H 19.45330647 25.76045663 35.35667871 C 20.88091293 26.18882898 32.52459712 C 22.12142817 25.71752106 32.96841324 H 22.25500373 25.53018008 34.03026870 C 23.16026307 25.45810038 32.07703358 H 24.11281901 25.08468658 32.45271337 C 18.56633842 25.36587881 33.15301779 H 18.11357581 25.65289914 32.19579711 H 19.00607940 24.36562806 33.02397866 C 17.56044384 25.33721585 34.20000415 C 16.78321221 25.34418637 35.12950624 C 18.62102561 27.89416271 31.12596508 H 17.86248694 28.32732211 30.46959538 C 18.05773473 29.70212420 32.66268130 H 17.56348075 30.17340597 31.81179104 C 18.13470453 30.37205724 33.87574635 H 17.68426968 31.35824890 33.98620259 C 18.80435367 29.77298325 34.94371065 H 18.88731240 30.28708914 35.90117644 C 19.34669491 28.49823802 34.79443281 H 19.84865513 28.02195327 35.63368563 C 18.64086592 28.43120166 32.47652800 NAME = C12H17NO2S2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H17NO2S2/c1-9-10-6-8-15-11(14)5-3-2-4-7-13(9)12(16)17-10/h2-8H2,1H3 # SMILES : O=C1CCCCCn2c(c(CCO1)sc2=S)C # Smarts: Unknown # Reference code: YUKXAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.79538893 25.12528487 23.67820537 C 23.30951557 22.00576415 24.69037590 C 24.57378421 22.86852600 24.51931160 H 23.46965086 24.87936858 22.84720615 H 21.95360817 24.42132636 23.64712524 H 22.38562084 26.12281954 23.48969421 H 23.50977234 21.03621562 24.20982467 H 22.48954413 22.45135392 24.10960936 H 25.45774273 22.36302640 24.93147562 H 24.76644394 23.07321194 23.45703084 S 24.54891518 25.70599519 27.25208967 S 26.40719469 23.34785091 27.04816111 C 23.52563447 25.11160171 24.98351322 C 23.39693221 26.02946557 25.98307458 C 22.31119129 27.04515231 26.13455942 C 21.09731375 26.47744170 26.89859486 C 20.88617506 24.09072583 26.91067977 C 20.52697545 22.90416863 26.03788973 C 21.35087549 21.64318889 26.34563418 C 22.86691335 21.79815457 26.15002344 C 25.18847111 24.29600985 26.43947633 O 20.63581414 25.26977736 26.25434375 O 21.31888616 24.02320971 28.04003043 N 24.49097436 24.13518631 25.25373475 H 21.98419396 27.39220020 25.14395801 H 22.66423804 27.93485872 26.67749705 H 21.35389565 26.24725566 27.94000975 H 20.26077806 27.18712406 26.87201867 H 20.59976487 23.20650717 24.98486793 H 21.16373833 21.35318871 27.38873979 H 20.96525958 20.82353808 25.71887995 H 23.37536180 20.91700791 26.56515698 H 23.20230619 22.63711957 26.77376404 NAME = C18H12Br6N2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H12Br6N2/c19-12-10-6-18(24,9-4-2-1-3-5-9)17(7-25,8-26)11(10)13(20)15(22)16(23)14(12)21/h1-6,11-16H/t11-,12-,13-,14-,15+,16+,18-/m0/s1 # SMILES : N#CC1(C#N)[C@@H]2[C@H](Br)[C@@H](Br)[C@@H]([C@H]([C@H](C2=C[C@]1(Br)c1ccccc1)Br)Br)Br # Smarts: Unknown # Reference code: YUNRUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 231, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.35839743 12.86737219 23.37542440 Br 23.09548607 18.09619158 18.99080067 H 23.89709001 14.90114128 22.08450466 C 25.41992991 12.40581416 23.81916411 H 25.18192079 11.51542891 24.40041768 C 26.75015323 12.79860288 23.65080862 H 27.55391223 12.21642888 24.10032653 C 24.70465092 14.30130226 22.50178501 C 27.05801468 13.93178301 22.90504526 H 28.09929788 14.21984204 22.76427735 Br 27.78386814 15.59385870 20.19827981 Br 24.80673071 20.09468028 23.42788961 Br 26.59077466 19.17957397 18.19555659 Br 28.59326093 20.94800790 20.88487870 Br 24.26573741 22.38669711 20.59323027 N 29.40180483 17.17976256 23.13831942 C 26.03616368 14.69518380 22.32140754 C 26.33947737 15.97312256 21.58586384 C 25.23873390 16.62934309 20.82532973 H 24.54725678 16.05642286 20.21406065 C 26.84930684 17.17382738 22.51686598 C 25.28783358 17.96752227 20.86814654 C 26.49188610 18.43489455 21.65702887 H 27.33196577 18.51790346 20.93792259 C 24.43358103 18.96027675 20.15237092 H 23.80947270 19.50580328 20.87659372 C 26.45533683 19.79058116 22.35394973 H 27.24351428 19.83753064 23.11243772 C 25.20733968 20.01541185 19.35018504 H 24.53016961 20.45898811 18.61714726 C 26.66255379 20.98366740 21.41651045 H 26.61173261 21.90278307 22.00396995 C 26.10767469 17.09023075 23.78839830 C 25.80713526 21.17996328 20.15064604 H 26.37395529 21.80472657 19.45696162 C 28.27830766 17.14407955 22.84582108 N 25.56253855 16.96004412 24.80533200 NAME = C21H24O4:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H24O4/c1-22-18-8-4-16(5-9-18)20-12-3-13-21(15-14-20,25-24-20)17-6-10-19(23-2)11-7-17/h4-11H,3,12-15H2,1-2H3/t20-,21+ # SMILES : COc1ccc(cc1)[C@]12CCC[C@](CC1)(OO2)c1ccc(cc1)OC # Smarts: Unknown # Reference code: TEVXEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.39757191 40.03702756 56.48760714 C 39.89461298 51.71258122 56.11468271 H 38.87537994 52.01368476 56.34727307 C 39.16147504 54.34165746 55.36006590 H 39.13225556 55.36645930 54.97676436 H 38.94761657 54.35181859 56.44091373 H 38.39728043 53.73875359 54.84382582 O 41.43550541 40.31712928 56.08405927 C 42.06075081 44.40088997 56.78755405 C 43.08529265 43.44557340 56.90205121 H 44.09514445 43.75156747 57.17668176 C 42.85008073 42.09922072 56.65881165 H 43.64948253 41.36417524 56.74574280 C 41.56856115 41.66257872 56.29478537 C 40.53685859 42.59880478 56.17171585 C 40.79260137 43.95132380 56.41481657 C 40.15105381 39.83136720 55.71032963 H 40.26388530 38.74879907 55.59447382 H 39.81501026 40.26588354 54.75507224 H 42.76299067 52.84781213 54.68766468 O 40.90700411 47.76958796 56.40798133 O 41.03867667 46.53057867 57.18286988 O 40.47526446 53.86460631 55.09024077 C 42.07569700 48.60662550 56.62284695 C 42.47028683 48.64756240 58.12769920 H 41.54023796 48.58694012 58.71087725 H 42.90082995 49.63946840 58.32440890 C 43.48200652 47.58724700 58.58547673 H 44.44903221 47.78393237 58.09793960 H 43.66776886 47.73076655 59.66041950 C 43.07581542 46.12846634 58.34439878 H 42.38487726 45.78932339 59.12979409 H 43.96462129 45.48539748 58.41575308 C 42.34186453 45.88604311 57.00794130 C 43.05860159 46.45733878 55.76854588 H 42.48944953 46.12378318 54.89163740 H 44.04551409 45.98038392 55.69867541 C 43.18293970 47.99599110 55.74502624 H 44.17731747 48.32537790 56.07554853 H 43.05529162 48.34331185 54.71200260 C 41.61380252 49.98446393 56.17340388 C 40.31991912 50.42833095 56.46114089 H 39.62382581 49.75204983 56.95409699 C 40.77948582 52.58776664 55.47411067 C 42.08240307 52.15834535 55.18587948 C 42.48576691 50.87403797 55.52728745 H 43.50450926 50.56831629 55.28969791 H 39.98609998 44.67475261 56.31709426 NAME = C12H16N2O:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H16N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H,14,15) # SMILES : O=C(c1cccnc1)NC1CCCCC1 # Smarts: Unknown # Reference code: YUPVUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.74224022 36.98555062 38.39531934 H 17.14406123 36.22062498 37.89430124 C 18.76135348 37.89841009 40.36310418 H 18.97864457 37.90397528 41.43082128 C 17.98896830 36.90744660 39.76828868 H 17.57962353 36.08479664 40.35394664 H 21.07590979 40.36056697 38.46084539 C 18.94433799 38.92026125 38.20421963 H 19.26830619 39.73214931 37.54593919 C 21.95267608 42.85802981 38.85785293 H 22.34621584 42.43435824 37.91575262 H 20.95372684 43.25884844 38.63208732 C 22.88943142 43.97283439 39.33980440 H 22.99151639 44.73809310 38.55659899 H 24.77772031 43.03824730 38.84352452 O 20.00268025 40.21873600 41.43922440 N 20.94560526 40.68757163 39.41190764 C 19.27347731 38.92861409 39.56708586 C 20.10012274 39.99513587 40.23139382 C 21.83160745 41.73859264 39.89833616 H 21.34565052 42.13180474 40.80441231 H 22.43166186 44.47760066 40.20716128 C 24.26525549 43.42749380 39.74013318 H 24.89614102 44.24035813 40.12872528 C 24.14161249 42.30686350 40.77876263 H 25.13207735 41.89341420 41.01855026 H 23.74513496 42.72329813 41.72015035 C 23.21259484 41.18820111 40.29342881 H 23.08359378 40.42084696 41.06942017 H 23.65970264 40.68790745 39.41650553 NAME = C23H20N2O2P:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H20N2O2P/c1-17-24-22(26)21(23(27)25-17)28(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,28H,1H3,(H,24,25,26,27) # SMILES : CC1=NC(=O)[C](C(=O)N1)P(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TEYKEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.34067729 31.14565684 37.81392559 C 41.62911108 30.62473234 37.70299218 H 39.02678358 32.78554138 37.32204400 H 39.58022642 30.59263070 38.36484963 H 42.17361912 27.26181273 33.87953814 C 41.01410251 33.08183207 36.53242987 H 40.77681932 34.04192402 36.07492662 N 46.48784785 33.06400348 34.58901425 N 47.51010823 33.07317079 36.71208031 C 46.58855239 32.21262208 37.37075311 C 45.55497290 31.78083383 36.47636697 C 45.47668145 32.23603946 35.10034124 O 46.77938460 31.96133231 38.56405568 O 44.52215035 31.89596952 34.37468639 P 44.29083344 30.62695252 36.86284778 C 42.61447874 31.33008515 36.99468346 C 42.30229620 32.56279150 36.40818422 C 44.55742538 29.83083031 38.47812605 C 44.88484348 28.47420060 38.57368504 C 44.26848339 29.29124069 35.63150375 C 45.49643161 28.78094942 35.18821426 C 45.52378398 27.72288535 34.28254918 C 44.32996389 27.16964382 33.81508678 C 43.10766102 27.68103494 34.25297917 C 43.07302714 28.73941579 35.16047218 H 43.05879530 33.09737140 35.83897900 H 41.87070635 29.67465962 38.17933055 H 44.99944790 27.87253726 37.67366526 H 46.42632625 29.22657773 35.54195358 H 46.48111295 27.33547543 33.93472077 H 44.35298567 26.34604430 33.10169879 H 42.11588312 29.14736181 35.48116148 C 44.39991681 30.59245787 39.64608580 C 44.57170934 29.99962273 40.89186065 C 44.90491107 28.64527662 40.98549095 C 45.06160227 27.88542818 39.82796269 H 44.15558429 31.65113914 39.57909506 H 44.45550466 30.59916682 41.79412676 H 45.04210033 28.18445335 41.96374925 H 45.31882893 26.82857482 39.89469763 C 47.43432292 33.44153591 35.39736701 C 48.52820571 34.33977212 34.89569874 H 48.26531114 33.40800669 37.30384512 H 49.51338343 33.86638363 35.01628380 H 48.54423344 35.28815639 35.45226239 H 48.35708293 34.54946157 33.83682785 NAME = C11H25ClN4OP2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C11H25ClN4OP2/c1-10(2,3)15-18(12)16(11(4,5)6)19(15)14(8)9(17)13-7/h1-8H3,(H,13,17)/t18-,19+ # SMILES : CNC(=O)N(P1N(P(N1C(C)(C)C)Cl)C(C)(C)C)C # Smarts: Unknown # Reference code: TEZDIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.07085738 22.88647842 30.45136170 H 19.06751900 22.69198510 30.05007640 H 20.02975805 22.80896767 31.54577335 C 20.59769303 24.41595595 24.87608067 C 19.16571026 23.93134091 24.58200431 H 18.98213891 23.88347317 23.49982271 H 18.42628185 24.61342966 25.02326132 C 20.80631540 25.82961891 24.31439746 H 20.09907748 26.54473582 24.75863966 H 20.64312911 25.83128324 23.22870036 P 20.22609810 25.58783784 27.47623089 C 20.57016237 24.28055028 30.04041656 C 19.59270435 25.35592617 30.53606112 H 19.92408609 26.36249105 30.24472595 H 19.53472084 25.33116175 31.63198359 H 18.58396985 25.19146820 30.13419830 H 21.27531788 20.71361900 27.49787928 H 21.50229576 22.43270234 24.65051985 C 22.63835995 19.06058531 27.53354128 H 22.82228244 18.73652812 26.49648167 H 21.84282672 18.44035725 27.96263606 P 21.00878804 23.10531476 27.41080313 O 24.39768570 21.23123553 27.54649753 N 22.68959382 22.77934508 27.51289899 N 22.25081178 20.45517823 27.62294755 H 20.74652085 22.09819101 30.08850475 C 23.19052838 21.44881472 27.55052843 H 23.56009251 18.90360098 28.10410582 N 20.85347150 24.46283207 26.33481267 C 21.62139325 23.45207375 24.25579494 H 22.64623851 23.78270554 24.46537720 H 21.48589262 23.40476555 23.16736271 H 21.82281402 26.18734549 24.51871737 C 23.71790813 23.82562677 27.50356600 H 23.22937466 24.80385503 27.50943811 H 24.34669118 23.73928772 26.60830204 Cl 21.79506705 27.10837081 27.68986229 N 20.63823623 24.34352410 28.56675301 C 21.97266709 24.53085019 30.62778312 H 22.67113525 23.74359193 30.31729857 H 21.93463446 24.53639278 31.72575335 H 22.36780187 25.49560133 30.28753153 H 24.36635918 23.73600611 28.38322224 NAME = C21H17NO2S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H17NO2S2/c1-16-12-14-19(15-13-16)26(23,24)22-20-21(25-20,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3/b22-20- # SMILES : Cc1ccc(cc1)S(=O)(=O)/N=C/1\SC1(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: THIRTS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.17926481 41.60551955 43.17123396 H 40.65984577 43.05328554 50.29633402 H 40.29705229 41.67137489 48.25584985 O 43.55224246 48.31077551 44.12490011 C 43.63896420 45.66890886 43.94425395 C 44.51186775 44.60944576 43.69730048 C 43.99411697 43.39276149 43.25209160 C 42.61779328 43.21617556 43.06131067 C 41.76408702 44.30406565 43.30872447 C 42.26201743 45.52617227 43.74568724 C 42.06192930 41.90079717 42.58744500 H 45.57991654 44.74412984 43.85763527 H 44.67428614 42.56224883 43.05836636 H 41.59530342 46.36360966 43.94492621 H 41.74385074 41.96494512 41.53616230 H 42.80574185 41.09839749 42.66059237 S 45.69665856 45.21759998 47.23408231 C 44.30453162 46.20210686 47.03204779 C 44.09416540 45.51096345 48.31071130 N 43.65328498 46.96311534 46.24484294 S 44.26711212 47.17633937 44.66163621 O 45.71942893 47.13532895 44.64217828 C 43.08279605 44.40367423 48.30951970 C 42.27185674 44.18769799 49.43392823 C 41.27860817 43.20775626 49.41253995 C 41.07428611 42.43518181 48.27010714 C 41.87292840 42.64924132 47.14349992 C 42.86764368 43.62063233 47.16194567 C 44.34590896 46.26508630 49.57684234 C 44.96453387 45.64335544 50.67053292 C 45.17048770 46.34780400 51.85363749 C 44.75769934 47.67933649 51.95763667 C 44.14192213 48.30205216 50.87224839 C 43.93730683 47.59994057 49.68322003 H 42.40988984 44.79658139 50.32536248 H 41.72258089 42.05725150 46.24054405 H 43.48885634 43.76417192 46.27940185 H 45.29200579 44.60689204 50.58344814 H 45.65862741 45.85909280 52.69662721 H 44.92162737 48.23057042 52.88332573 H 43.45667220 48.08625174 48.83456434 H 43.82112236 49.34084750 50.94621882 NAME = C15H21N5O5:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C15H21N5O5/c16-13-10-14(18-6-17-13)20(7-19-10)15-12(11(22)8(5-21)24-15)25-9-3-1-2-4-23-9/h6-9,11-12,15,21-22H,1-5H2,(H2,16,17,18)/t8-,9+,11-,12-,15-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[C@H]1CCCCO1)n1cnc2c1[N]C=N[C]2N # Smarts: Unknown # Reference code: THOPAD10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 63.05693674 58.50609370 51.78769527 N 63.41697997 57.81250164 52.42918478 C 65.18016461 57.70368205 55.50545498 C 65.36027486 59.79224879 54.80804567 C 64.59752995 59.53758711 53.65906862 C 64.13373528 58.21373225 53.50819675 C 65.16008332 61.58542795 53.52867868 H 65.39551667 56.92801288 56.24390806 H 65.27628272 62.62013305 53.22302908 N 64.44217482 57.30674720 54.45473771 N 65.68674570 58.91591380 55.76674590 N 64.47598755 60.66947818 52.87501245 H 69.84286017 57.65497078 52.55117197 H 68.19077310 59.28978177 51.73368740 C 66.62938998 61.81823448 55.59522384 C 68.05562162 61.94982288 55.03349461 C 69.81068800 60.42341983 54.36004236 C 68.57896931 63.19260046 55.78072593 C 70.42329649 59.12130166 54.86527394 C 67.31005876 64.04362808 55.93194172 C 69.46188125 57.94371147 54.67167526 C 67.15433505 65.15382182 54.88798123 C 68.99545608 57.89697921 53.21266745 C 68.40170356 59.23831668 52.80818346 H 66.64937324 61.23327594 56.53016269 H 69.38856127 61.90440147 56.96902905 H 71.35135942 58.95340011 54.29810382 H 68.59200561 58.06179294 55.33524954 H 67.31501022 64.74875471 53.87064743 H 68.23450342 57.11616890 53.06708767 H 67.45891294 59.41217936 53.34779395 H 68.01440826 62.12722834 53.94806429 H 70.55440038 61.23693049 54.31384979 H 70.70218220 59.24668291 55.92039833 H 69.95716341 57.00416248 54.95298796 H 66.12213575 65.52369195 54.93427704 H 69.35222766 63.72449082 55.19350135 H 67.29066815 64.48577509 56.93943204 H 68.91513676 66.01224193 55.02038782 N 65.71532321 61.12555670 54.70973631 O 66.17505113 63.14396050 55.79252095 O 69.30889378 60.34228660 53.04939245 O 68.78432824 60.77143781 55.31947393 O 69.09286208 62.83154015 57.05379863 O 67.99066805 66.27694109 55.14521966 NAME = C11H17NO3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C11H17NO3/c13-11-10-8-4-1-2-6-12(8)15-9(10)5-3-7-14-11/h8-10H,1-7H2/t8-,9-,10-/m0/s1 # SMILES : O=C1OCCC[C@H]2[C@@H]1[C@@H]1CCCCN1O2 # Smarts: Unknown # Reference code: YUYFIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.60492417 33.06178732 36.73638357 O 29.67196308 32.37750164 38.37404040 N 28.57027962 32.50799673 39.33297199 C 29.11802862 32.57128402 40.67790254 H 29.77416821 31.70045210 40.88538827 H 29.71954946 33.48518526 40.77025398 C 27.92319740 32.59799047 41.64248067 H 27.37050260 33.53705843 41.48708423 H 28.29941101 32.61272339 42.67514598 C 26.98339326 31.40106345 41.43061852 H 27.48784676 30.47834146 41.76086229 H 26.08852489 31.50865770 42.05998776 C 26.58433192 31.24484729 39.95435942 H 25.93505766 32.07802267 39.64114506 H 26.03358459 30.30839909 39.79320760 C 27.84974349 31.24664683 39.10848718 H 28.48466405 30.38867158 39.40816795 C 27.73263348 31.23472173 37.58148348 H 26.81216662 31.75392265 37.27073558 C 27.67647821 29.81808507 37.01967293 O 27.59877566 28.82328643 37.70493817 O 27.67688756 29.67153151 35.66035118 C 27.87291071 30.82796269 34.81645940 H 27.53917962 30.50228461 33.82439976 H 27.20545140 31.64259412 35.13721156 C 29.33064972 31.28327579 34.78730949 H 29.93062562 30.57023295 34.20546070 H 29.36320317 32.24269508 34.24723641 C 29.93830899 31.43733665 36.18940901 H 30.22045381 30.45434868 36.59529876 H 30.86291855 32.02825041 36.13603254 NAME = C21H26O2(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H26O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8,10,12,16,18-19H,4-5,7,9,11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 # SMILES : O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C # Smarts: Unknown # Reference code: TIHPUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.79396646 50.07180742 43.68859750 H 50.13767847 50.90055703 43.41383836 C 50.54785277 49.38716953 44.81693197 H 49.69809222 49.62310113 45.45865978 H 50.84266516 48.46357105 41.51853900 C 50.43359345 50.41308561 40.71777694 H 49.55713961 50.51759486 41.37086425 C 49.93395334 50.04538050 39.30660720 H 49.27691600 49.16259964 39.36414032 H 49.32528695 50.86497889 38.90392187 C 50.82793544 49.06891427 37.02582557 C 49.78188408 49.53194660 36.08624629 C 49.52093712 48.72251269 34.82793054 H 48.67039140 49.16017967 34.29682608 H 49.30807865 47.67132356 35.06523695 H 50.39954622 48.73716805 34.16684996 C 51.42239360 48.28865622 45.26116204 C 52.57044120 48.00363152 44.39306054 H 53.21323553 47.17993663 44.71085244 C 52.83495254 48.68448473 43.25772088 C 53.97246688 48.28976607 42.36251317 H 54.53089451 47.45961712 42.81476577 H 54.68132721 49.12751196 42.25174545 C 53.44075198 47.89829026 40.97417544 H 52.84882756 46.97180428 41.06503046 H 54.28395465 47.67223464 40.30496990 C 52.56670484 49.00090857 40.37259562 H 53.20729043 49.88083535 40.19076108 C 51.41345848 49.39309475 41.33776833 C 51.95328540 49.81675403 42.76749025 H 50.90270832 51.40767173 40.68390511 C 51.11373097 49.72536615 38.37918240 C 51.92086227 48.58338127 39.05556521 H 51.16317435 47.81797585 39.31141605 C 52.72802036 47.95294809 37.90823422 H 53.67414776 48.48752837 37.70195004 H 52.99896924 46.90242130 38.08452626 C 51.76276596 48.12594772 36.76596083 H 51.84784184 47.56799928 35.83341710 C 51.94606806 51.00059918 38.09725899 H 51.34720874 51.69809960 37.49852133 H 52.86079591 50.77292050 37.53355354 H 52.24299748 51.52079757 39.01621373 C 52.77499409 51.13556861 42.71390517 H 53.21480878 51.33776028 43.69840989 H 52.13269465 51.98527917 42.45181873 H 53.58727558 51.08808501 41.97905225 O 51.20096267 47.64958326 46.29471343 NAME = C16H12O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H12O2/c17-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)18-16/h1-9,11H,10H2 # SMILES : O=c1oc2ccccc2cc1Cc1ccccc1 # Smarts: Unknown # Reference code: ZAQPOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.40436734 35.78336064 22.39684743 H 14.54714741 36.41940303 22.17642746 C 16.12258111 35.18730082 21.35897217 H 15.82861107 35.35813007 20.32317702 H 15.23035686 36.01264254 24.53783458 H 18.93150549 32.49623460 22.51564537 H 18.66883015 32.77714202 24.24950741 C 20.78311038 34.34013539 22.07922578 C 20.09436097 34.08237985 23.34681532 C 23.57424555 36.43220518 23.23136382 H 24.03832400 36.60640247 22.26198555 C 22.42109934 35.64894465 23.30162316 C 18.82120236 33.27459914 23.28182182 C 17.61155068 34.13753522 22.96306767 C 17.21856622 34.37002180 21.63895347 H 17.78671541 33.91614923 20.82722059 O 21.93738363 35.13442527 22.13452146 O 20.45391330 33.92282981 20.98935812 C 20.59672965 34.58735039 24.50539991 H 20.08634021 34.38499045 25.45034989 C 21.78052161 35.39373627 24.53052287 C 22.33456727 35.94762475 25.70105764 H 21.84474122 35.75552221 26.65651993 C 23.48119843 36.72623677 25.64039703 H 23.90210257 37.15115515 26.55052848 C 24.09859145 36.96705038 24.40343312 H 24.99893643 37.57890335 24.35622714 C 16.88512926 34.74074497 23.99774871 H 17.17783645 34.56487647 25.03481671 NAME = C11H10ClNO3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H10ClNO3/c12-7-1-3-8(4-2-7)13-10(14)9-5-6-16-11(9)15/h1-4,9H,5-6H2,(H,13,14)/t9-/m1/s1 # SMILES : O=C([C@H]1CCOC1=O)Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: REBNOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.33593256 39.77624928 37.70753663 H 36.60668163 40.19587189 41.80754865 C 37.68035361 40.35600062 41.63019912 H 38.24125075 40.02619350 42.51067690 C 38.16092253 39.74374552 40.31359554 H 39.22766344 39.48919691 40.35635388 Cl 42.30196469 43.72571632 32.81258664 C 37.94644275 40.88865247 39.32229173 H 36.92306095 40.86131343 38.90522932 C 38.89706398 40.84930041 38.10705656 C 39.89510155 42.40139825 36.42183659 C 40.04673488 43.76603030 36.12556866 H 39.58247570 44.51316852 36.77096701 C 40.78318304 44.17766240 35.02109540 H 40.89765402 45.23650156 34.79744927 C 41.37698909 43.21869036 34.19936903 C 41.23571337 41.86084572 34.48072536 C 40.49824219 41.44658293 35.58826415 H 40.39034018 40.39020859 35.81484003 N 39.12607955 42.07401085 37.55072920 H 38.75327263 42.86080667 38.09545575 C 38.00408465 42.13807084 40.20059324 O 37.89300132 41.79208338 41.50405094 O 38.12575230 43.29483187 39.85003472 H 41.70424236 41.12176596 33.83337669 NAME = C10H11BrO:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H11BrO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6H2/t9-,10+/m1/s1 # SMILES : Br[C@@H]1CCc2c([C@@H]1O)cccc2 # Smarts: Unknown # Reference code: REBSUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.27689582 19.27534900 27.90212314 C 24.05284714 20.48368516 26.12367435 H 23.05239679 20.11815327 25.89338337 H 25.19991154 23.23920404 23.28266308 C 24.65818935 21.42586402 25.29595287 H 24.12118140 21.77318788 24.41249112 C 26.02224583 20.47802291 27.51004627 H 26.56719745 20.09502194 28.37513289 Br 28.83643712 21.45291827 23.76632215 O 26.12863205 22.96730276 23.32262887 C 26.54816015 22.99943005 24.68414290 H 26.25687429 23.97830658 25.12257551 C 28.06886822 23.01573722 24.72923913 H 28.44346963 23.86600440 24.15072011 C 28.54949072 23.04754110 26.17167015 H 29.64400546 23.12083064 26.20403244 H 28.15707468 23.97788820 26.61815306 C 28.06770696 21.83963587 26.97915769 H 28.72248479 20.98050347 26.76147563 H 28.18183764 22.04340964 28.05376964 C 26.64314661 21.42466963 26.68442339 C 25.94311192 21.91107669 25.56446926 NAME = C15H15NO2(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H15NO2/c1-18-10-4-5-11-12(7-10)13-8-2-3-9(6-8)14(13)16-15(11)17/h2-5,7-9,13-14H,6H2,1H3,(H,16,17)/t8-,9+,13-,14-/m0/s1 # SMILES : COc1ccc2c(c1)[C@@H]1[C@H]3C=C[C@@H]([C@@H]1NC2=O)C3 # Smarts: Unknown # Reference code: ZATFEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.91603542 17.55416972 27.11797250 O 20.93755667 25.05405930 24.40554712 C 20.63770605 25.85792568 23.26693856 H 19.55644076 26.04754530 23.17975227 H 21.15939441 26.80615025 23.42874471 H 21.00423102 25.39487349 22.33744477 C 20.40200365 23.80072712 24.46288438 C 19.57500678 23.24132398 23.47589302 H 19.31001922 23.79673582 22.57925426 C 19.07997575 21.95620343 23.66324723 H 18.42138562 21.49754603 22.92636758 C 19.39833034 21.21209660 24.80307096 C 18.78098706 19.87298316 24.96754706 N 19.04746968 19.23335700 26.14881752 C 19.97657012 19.59474327 27.20429040 H 19.43483016 19.57127776 28.16070245 C 21.20518097 18.60079401 27.26517912 C 21.94199052 18.93076682 28.54659447 H 21.88043336 18.35473979 29.46779658 C 22.53704765 20.12141432 28.36834735 H 23.05924861 20.71722025 29.11469838 C 22.20180561 20.59076966 26.96638681 H 22.83624901 21.37564251 26.54348669 C 20.66402930 20.98521133 27.00299887 H 20.48322930 21.61460915 27.88364574 C 20.24361948 21.76345499 25.78206811 C 20.72766160 23.05859433 25.60492660 H 21.37272066 23.52303375 26.35180812 C 22.13529347 19.24514041 26.21887823 H 23.11041893 18.74700641 26.15779950 H 21.69294063 19.31670732 25.21612350 H 18.58906223 18.32959364 26.22473720 NAME = C16H18BrNO5:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H18BrNO5/c1-4-22-14(20)16(10(2)3)9-18(15(21)23-16)13(19)11-5-7-12(17)8-6-11/h5-8,10H,4,9H2,1-3H3/t16-/m0/s1 # SMILES : CCOC(=O)[C@@]1(OC(=O)N(C1)C(=O)c1ccc(cc1)Br)C(C)C # Smarts: Unknown # Reference code: TIWYII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 75.84196607 70.61837841 77.84918157 H 76.32933900 70.13596592 79.48082626 H 76.61047047 71.79953540 78.92432270 C 78.41452617 70.31673788 70.88289236 H 77.52766724 69.68485783 70.86444579 C 79.18720747 70.47399319 69.73704528 H 78.92715372 69.95622606 68.81610133 O 76.63222014 70.70576291 73.10140127 O 80.54948306 69.95007621 74.30914894 O 79.63608220 70.37672180 76.33507372 N 78.38002627 70.85726619 74.53729312 C 78.76289087 70.96514236 72.07541228 C 77.84473143 70.81233408 73.23467209 C 78.45045877 71.04837532 76.84032112 C 79.62905702 70.35825727 74.96763556 C 77.46144948 70.94022969 75.67133385 H 76.84287398 70.03276026 75.74158753 C 78.00361620 70.31097972 78.12591949 H 77.94541915 69.25587435 77.80948523 C 79.05374407 70.41881606 79.23733747 H 80.05142350 70.13547927 78.88164469 H 78.78606305 69.75619984 80.07048037 H 79.10890293 71.44174327 79.63764805 Br 81.35610573 71.55108688 68.21922485 C 80.29980724 71.31493152 69.78437583 C 80.65102093 71.99146572 70.95256749 O 77.88387386 73.35814322 77.30759687 O 80.07647030 72.78465490 77.17869923 H 81.51504257 72.65243284 70.96668064 C 79.88442552 71.80415423 72.09870042 H 80.15935544 72.33043343 73.01093174 H 76.80388660 71.81085318 75.59342903 C 78.75932713 72.53498950 77.12687402 C 80.44589454 74.15912287 77.49340739 H 80.02725060 74.41150045 78.47770970 H 79.97762165 74.82157144 76.75254233 C 81.95547331 74.23812263 77.46986667 H 82.27377973 75.26318326 77.70120181 H 82.35101898 73.97070847 76.48203408 H 82.39966627 73.56477066 78.21345484 NAME = C6H7BrO4:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H7BrO4/c1-3-4(8)11-6(2,7)5(9)10-3/h3H,1-2H3/t3-,6-/m0/s1 # SMILES : C[C@@H]1OC(=O)[C@@](OC1=O)(C)Br # Smarts: Unknown # Reference code: PUZNAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 7.69619974 20.79708867 20.98792762 H 11.32727117 20.62305266 18.09175790 H 12.20179911 20.66294978 19.65024479 O 10.45549395 23.39730901 17.47001915 Br 11.36895388 23.29394781 20.90783201 O 8.64751451 23.37965430 18.77199148 C 9.91978253 23.02242872 18.48290796 C 10.59507794 22.06780701 19.47810314 C 8.42228241 21.56587773 20.41856361 C 8.07281076 23.00204068 20.05499129 H 8.52873128 23.64583450 20.82831422 C 11.72999951 21.27775344 18.87686386 H 12.46588275 21.95051512 18.42917398 C 6.58037935 23.24257432 19.97244109 H 6.39139552 24.29316378 19.72511170 H 6.11441684 23.01162112 20.93644492 H 6.12470443 22.60541287 19.20560057 NAME = C20H24N2O:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H24N2O/c1-3-4-5-6-7-8-10-17-19-11-9-14-22(19)20-13-12-16(23-2)15-18(20)21-17/h8-15H,3-7H2,1-2H3/b10-8+ # SMILES : CCCCCC/C=C/c1nc2cc(OC)ccc2n2c1ccc2 # Smarts: Unknown # Reference code: TIXVAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.66911335 37.11736896 39.43888118 H 22.42466979 36.14842978 38.99387716 C 23.03298923 37.11820094 40.73275694 C 23.11371160 35.90505388 41.55247193 N 22.80603371 34.73730239 41.01832426 C 22.88745160 33.61144828 41.80033573 C 23.28614391 33.63033676 43.16176118 N 23.60600653 34.87616583 43.70309643 C 23.52807556 36.03537994 42.91670289 C 23.90470128 37.11197831 43.72680789 C 24.20755088 36.59351204 44.99857872 H 24.53396269 37.15430090 45.86774850 C 24.01757975 35.21652791 44.96337573 H 24.14702489 34.47435212 45.74014938 C 22.55434523 32.37054643 41.21150704 H 22.25324668 32.39450175 40.16713151 C 22.61627076 31.19556778 41.94952637 C 23.01467643 31.23450295 43.30147055 H 23.05654793 30.30235119 43.86233455 C 23.34490373 32.43929745 43.89705113 H 23.65043006 32.45045729 44.94209122 O 22.31420798 29.95211867 41.46698581 C 21.90727939 29.85788972 40.10576572 H 21.71746958 28.79546539 39.92416856 H 22.69700142 30.20998465 39.42300168 C 23.25740844 44.71368278 38.33295794 H 23.14819437 45.51671178 37.59153807 H 22.59057133 44.94751832 39.17564999 H 24.28940572 44.74979024 38.71130033 C 22.93393742 43.34490413 37.73260618 H 21.90755197 43.35229227 37.32986780 H 23.59349939 43.15571901 36.86953600 C 23.07290832 42.19412915 38.73305623 H 22.41317163 42.38283101 39.59758712 H 24.10026487 42.18575958 39.13649001 C 22.75053871 40.82018851 38.14127113 H 21.72262203 40.82897269 37.73961163 H 23.40936032 40.63265309 37.27595003 C 22.89258814 39.67237500 39.14435554 H 23.92174499 39.66200074 39.54019409 H 22.23416565 39.86206236 40.00834419 C 22.56272676 38.30779051 38.54033250 H 23.20681667 38.12793480 37.65922031 H 21.53927898 38.32706461 38.12120537 H 23.28912228 38.05362992 41.23049198 H 23.95217420 38.15087082 43.42344245 NAME = C11H13FINO2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H13FINO2S/c1-8-2-4-9(5-3-8)17(15,16)14-6-10(12)11(13)7-14/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1C[C@H]([C@H](C1)F)I # Smarts: Unknown # Reference code: ZECMIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.17513886 45.72912562 39.53367182 O 30.21933215 46.56614303 41.57923346 H 31.26074245 45.34307373 39.06429722 H 32.43500987 45.07644900 40.38005193 H 33.25793836 45.03877513 37.73049054 H 31.82800678 45.11855616 42.95180148 C 33.37304934 47.21685437 38.09344075 C 33.04696070 47.99569228 39.36579226 S 31.30909298 47.50372245 41.40897683 O 31.10903975 48.93673481 41.41279962 H 32.58934175 47.36337675 37.34081286 H 32.66811123 49.00350411 39.17172679 C 33.35175015 45.75995578 38.55228697 F 34.53162717 45.44585485 39.24566236 C 32.56922644 47.11294189 42.60436905 C 32.61685666 45.83611864 43.17165382 C 33.65543630 45.51391898 44.04208756 C 34.65568150 46.44415912 44.35788089 H 33.68491809 44.52071088 44.49235041 C 35.79333589 46.07625147 45.27054448 H 35.50947214 45.27868199 45.96816239 H 36.13714875 46.93910306 45.85478491 H 36.65430596 45.71233523 44.68924272 I 35.19200593 47.84335065 37.12297519 C 34.57594081 47.72401201 43.78886101 C 33.54510890 48.06493569 42.91773765 H 33.93574071 48.05942223 40.01754966 H 35.33072505 48.47076119 44.03945073 H 33.47523293 49.06868928 42.50162973 NAME = C18H15ClN2O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H15ClN2O4/c1-24-11-7-12-15(13(8-11)25-2)14(9-3-5-10(19)6-4-9)16(21-12)17(22)18(20)23/h3-8,21H,1-2H3,(H2,20,23) # SMILES : COc1cc(OC)cc2c1c(c1ccc(cc1)Cl)c([nH]2)C(=O)C(=O)N # Smarts: Unknown # Reference code: TIZZAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.26933532 30.54250545 19.05737002 O 13.55074046 29.23134744 20.06828767 H 13.04843849 29.28534293 18.03567702 Cl 11.31134556 24.73517199 23.55591354 O 16.73227024 27.48556749 24.81123179 N 19.07379732 28.12882402 25.76097916 C 16.76010519 29.03735485 23.00779977 C 15.57604311 28.78144001 22.27986802 C 17.29667448 28.38688413 24.17834883 C 18.70122685 28.84687368 24.68499197 C 14.53952308 27.78562700 22.60394544 C 13.83555075 27.83929142 23.81503843 C 12.84144458 26.91177306 24.11227312 C 12.55199868 25.90562229 23.19079880 C 13.24200138 25.82122637 21.98219983 C 14.22592986 26.76394960 21.69590493 H 19.96129697 28.30394050 26.21244228 H 18.42638902 27.41734231 26.09078220 H 14.06947890 28.62099399 24.53606812 H 12.29561946 26.96355256 25.05241614 H 13.01104448 25.02512698 21.27676126 H 14.76588603 26.70316972 20.75192870 O 16.45132583 32.53884529 18.26499893 C 14.70614337 29.94247873 20.08912523 C 15.04855689 30.90778004 19.15916388 C 16.26894681 31.62951262 19.26529338 C 17.16644082 31.41499546 20.30250488 C 12.61673670 29.49810609 19.02621294 C 17.64454091 33.31722766 18.28636490 H 14.40086319 31.15536817 18.32266761 H 17.59149189 33.96734618 17.40783642 H 17.70436299 33.93566527 19.19574214 H 18.54047277 32.68048233 18.21693000 O 19.38242303 29.74731564 24.17736880 N 17.47205512 30.03550615 22.35198220 C 15.60438539 29.66072913 21.16161386 C 16.80692583 30.43078508 21.23811075 H 18.38195710 30.33062816 22.71972322 H 18.09445638 31.96997154 20.40529989 NAME = C19H17ClN2O4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H17ClN2O4/c1-21-19(24)18(23)17-15(10-4-6-11(20)7-5-10)16-13(22-17)8-12(25-2)9-14(16)26-3/h4-9,22H,1-3H3,(H,21,24) # SMILES : CNC(=O)C(=O)c1[nH]c2c(c1c1ccc(cc1)Cl)c(OC)cc(c2)OC # Smarts: Unknown # Reference code: TIZZEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.26305328 37.70807542 33.48441012 O 38.62440921 37.14598502 33.15802657 C 39.34214302 36.98920794 32.01691888 C 40.46138853 36.18436520 31.90050263 C 41.17642706 36.09357804 30.67495760 C 40.80087289 36.80845799 29.54601706 C 39.05320714 36.44578323 34.32206595 H 40.83919452 35.60104831 32.73569029 H 41.34665582 36.76189938 28.60807476 H 36.03754876 37.04331850 31.87810019 H 38.34430270 36.72199808 35.10844145 H 39.02579065 35.35563264 34.16812519 H 40.06946061 36.74776711 34.61958399 O 42.25037814 35.25389974 30.73298320 C 43.03547597 35.10093019 29.55408628 H 43.82890145 34.39380111 29.81443568 H 42.43817984 34.69151842 28.72421110 H 43.48536133 36.05729212 29.24409937 O 38.54080141 39.62128513 26.45310731 N 36.66619994 40.93874569 26.38668449 C 37.54962502 40.13143358 27.00077530 C 36.74954858 41.32156254 24.99613850 H 39.33138630 38.60498845 27.77519283 H 35.91714811 41.26532324 26.99927100 H 35.85610668 40.99759904 24.44420550 H 36.84998453 42.41111035 24.89207877 H 37.63207682 40.83905345 24.56193838 O 36.14153307 40.52451087 28.90279837 N 39.09118775 38.43707425 28.75850571 C 37.98106522 39.07195260 29.30347044 C 37.83273515 38.64348181 30.64175162 C 38.89406521 37.72582582 30.87995853 C 39.66158219 37.62000411 29.67790490 C 37.15129783 39.93365246 28.49704716 C 36.77658861 39.04858480 31.58596619 C 35.92318517 38.09103415 32.15297894 C 34.92778362 38.45585282 33.05575981 C 34.78812005 39.79796937 33.40652635 C 35.62293519 40.77206479 32.85936756 C 36.60556998 40.39145869 31.95022820 H 35.50030570 41.81609479 33.14126339 H 37.25375565 41.15057339 31.51517263 NAME = C21H22OS3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H22OS3/c1-18(2)17(22)19(3,4)21(18)23-20(24-25-21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3 # SMILES : O=C1C(C)(C)C2(C1(C)C)SSC(S2)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TOBREH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.55243021 40.42181662 44.33531302 H 45.71149164 41.36885910 43.80348115 H 45.26131400 40.64609289 45.37014447 H 44.72149847 39.89476170 43.85180240 H 45.45458820 40.02571306 38.49608501 C 45.66409519 44.33225416 39.94331031 C 44.97402654 43.43642215 40.75940635 H 44.05234834 43.74466240 41.25323985 C 45.45174860 42.13820647 40.94558629 H 44.90775374 41.43493464 41.57279312 H 45.28945732 45.34541521 39.79911727 C 47.90430143 36.36034896 43.74555490 H 48.05551474 35.89969323 42.76039227 H 47.60150397 35.57615222 44.45219433 H 48.86402694 36.76461615 44.09424925 C 45.48026389 36.79079733 43.25192314 H 45.20956328 36.01109570 43.97630431 H 45.57856892 36.32991877 42.26071327 C 47.80985973 38.40176743 36.65298531 H 47.93846178 37.91657800 35.68564620 H 45.73715443 38.90894118 36.31092734 S 46.18276809 39.13357194 41.47997661 S 48.92645953 38.85043242 42.42461186 S 48.74052346 40.68307026 41.52761319 O 46.43749647 37.87778949 46.12880752 C 47.23308382 40.32632707 40.49730706 C 47.18159449 38.81565295 42.98700571 C 46.80923436 37.42702869 43.68734607 C 46.64244694 38.22599543 44.99052943 C 46.84968169 39.60561207 44.34653182 C 47.96639110 40.41452270 45.00855631 H 47.66974581 40.64721947 46.03997019 H 48.13306233 41.35699131 44.47186385 H 48.91286131 39.86398984 45.04138349 C 48.71523497 39.10551426 38.78610853 H 49.55560494 39.17257633 39.47478411 C 48.87670045 38.48274669 37.54729699 H 49.84658937 38.06213719 37.28132699 C 46.57697648 38.95594004 37.00424311 C 46.41661058 39.58152391 38.23809565 C 47.48344539 39.65637257 39.14767211 C 47.30521128 42.61830450 39.47822706 H 48.20557750 42.29418023 38.95564180 C 46.83287339 43.91671653 39.30203356 H 47.37670681 44.60395125 38.65406734 C 46.62568873 41.71668476 40.31525995 NAME = C8H8FNO3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H8FNO3/c1-5-3-8(13-2)7(10(11)12)4-6(5)9/h3-4H,1-2H3 # SMILES : COc1cc(C)c(cc1N(=O)=O)F # Smarts: Unknown # Reference code: TOHWAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 27.20172503 29.83005329 31.63638403 O 28.95593533 25.35597877 30.57186002 O 28.87704001 25.29131633 28.38596448 O 29.78697697 27.56386514 27.33965599 N 28.86125367 25.89065875 29.46100220 C 27.83751058 29.28597661 30.56608535 C 28.05844855 27.92351960 30.54476512 C 28.68673545 27.35149886 29.43933814 C 29.13099103 28.15395205 28.36263510 C 28.89834686 29.53660511 28.44382368 C 28.24501065 30.12963085 29.52784467 C 30.29261694 28.38870692 26.29104613 C 27.99004027 31.60689960 29.59052571 H 27.74827052 27.28847612 31.37098646 H 29.23612879 30.18281541 27.63658594 H 30.78982387 27.70155550 25.60054300 H 31.02256616 29.12146014 26.66876637 H 29.48048808 28.91138366 25.76269821 H 28.37809973 32.11162300 28.69891884 H 28.46318765 32.05278299 30.47645431 NAME = C17H21NO4(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H21NO4/c1-10(2)14(19)11(3)16(20)18-12(4)15(22-17(18)21)13-8-6-5-7-9-13/h5-9,11-12,14-15,19H,1H2,2-4H3/t11-,12-,14+,15-/m1/s1 # SMILES : C[C@H]([C@H](C(=C)C)O)C(=O)N1C(=O)O[C@H]([C@H]1C)c1ccccc1 # Smarts: Unknown # Reference code: TOJLAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.81278523 20.13443405 25.83444999 C 27.42348203 20.23681641 24.58549155 C 26.68650778 20.66943774 23.48119908 C 25.33850552 20.99628740 23.63407006 C 24.72824163 20.90340884 24.88549324 H 27.16028908 20.74277466 22.50264128 H 24.75529444 21.32372572 22.77360214 H 23.67418140 21.14977127 25.00337414 H 28.47385143 19.96940164 24.47251496 C 22.85694239 20.89323199 28.40432653 C 25.10021949 21.64856945 28.27867637 C 24.86350895 20.41428500 27.37045899 C 25.46425205 20.47584602 25.99485474 C 23.82263286 22.19838611 30.34987297 C 22.52107872 22.18446589 31.12501030 C 22.81767553 22.09247971 32.65342254 C 21.54024422 21.90118044 33.44463987 C 25.23525667 22.98696269 27.55757769 C 21.69376889 23.42776320 30.74900853 C 21.14477792 22.80404109 34.34858113 C 20.76805781 20.64009068 33.16673111 N 23.87244877 21.58923951 29.09180365 O 23.41624143 20.30608456 27.30726906 O 21.68462736 20.80217314 28.66994516 O 24.84854282 22.73722553 30.76747932 O 23.52829649 23.22233604 33.13180094 H 25.96556548 21.48469160 28.93152296 H 21.95261355 21.29606007 30.82678666 H 23.42795821 21.17474062 32.80226838 H 27.38929271 19.78454103 26.69294297 H 24.37800655 23.17735601 26.89857045 H 26.14479933 22.99928586 26.94495719 H 25.30164694 23.79618020 28.29339145 H 22.23139684 24.34846231 31.00507344 H 21.45801317 23.43082261 29.67809967 H 20.75000360 23.42056770 31.30780362 H 20.23705367 22.65058855 34.93291717 H 21.72539444 23.70588559 34.52932884 H 19.95649454 20.51143950 33.89226776 H 20.31753214 20.64378119 32.16174717 H 21.41642588 19.75145269 33.21680437 H 24.28408750 23.31847454 32.51774700 NAME = C19H21N3O6:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H21N3O6/c1-11-9-22(18(25)20-17(11)24)14-8-19(26)7-13(15(23)16(19)28-14)21-27-10-12-5-3-2-4-6-12/h2-6,9,14-16,23,26H,7-8,10H2,1H3,(H,20,24,25)/b21-13+/t14-,15-,16-,19+/m1/s1 # SMILES : O[C@@H]1/C(=N/OCc2ccccc2)/C[C@]2([C@@H]1O[C@H](C2)n1cc(C)c(=O)[nH]c1=O)O # Smarts: Unknown # Reference code: TOLXUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.64244826 25.83152316 20.01884146 C 14.33891269 26.87502951 20.27866811 C 12.12612505 24.80659833 18.58641380 H 11.20609283 25.12051132 18.07684092 H 11.86636941 24.26630929 19.50687887 C 12.99206892 23.97665713 17.67737386 C 13.93290060 23.08285754 18.20612221 H 14.01980038 22.97593402 19.28745658 C 14.76284116 22.34748041 17.36036749 H 15.49173939 21.65604267 17.78320141 C 14.65922976 22.49373167 15.97537525 H 15.30526990 21.91541955 15.31477131 C 13.72262747 23.37918650 15.43878295 H 13.63438286 23.49351212 14.35827887 C 12.89581512 24.11581025 16.28709123 H 12.16391236 24.80804296 15.86681811 H 14.28355621 30.89642854 20.18090323 C 14.26138096 28.23264402 19.62913332 H 13.22002181 28.58680512 19.63269670 H 14.57545869 28.19430238 18.57534450 O 16.57275896 26.28181379 20.92056457 H 17.25435850 26.64676355 21.51749492 C 15.34470485 26.83721770 21.40402531 H 14.97319565 26.24895041 22.25747925 H 21.71631967 26.15213985 20.27794431 H 20.24855488 26.10467739 19.26540344 O 16.87367723 28.64682955 22.10346209 O 14.45869867 30.33014761 20.94953559 O 22.80108525 28.81546373 20.69358726 O 19.30758636 31.42831829 22.07174990 N 18.80699178 29.43362404 20.99476046 N 21.01510384 30.08047745 21.35287172 H 21.67208446 30.76464220 21.72099278 C 15.14335009 29.15465096 20.49640251 C 16.52372754 29.50122521 19.92090955 H 16.88444537 28.68194558 19.28525133 H 16.51434623 30.42316227 19.32606196 C 17.38267297 29.64011809 21.17768130 H 17.28920954 30.63615448 21.62871087 C 15.51791304 28.34040040 21.76156848 C 19.28473141 28.28334754 20.39320323 H 18.51211231 27.60281701 20.03668083 C 20.59867848 27.98657112 20.24592827 C 21.58350093 28.93970063 20.75448560 C 19.68052877 30.40137812 21.52544320 C 21.08633831 26.73311629 19.59023883 H 21.71281859 26.96498597 18.71768779 H 14.85549235 28.62491525 22.59240906 NAME = C20H17N3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H17N3/c21-14-16(15-22)13-17-7-1-2-8-18(17)19-9-3-4-10-20(19)23-11-5-6-12-23/h1-4,7-10,13H,5-6,11-12H2 # SMILES : N#CC(=Cc1ccccc1c1ccccc1N1CCCC1)C#N # Smarts: Unknown # Reference code: TOPBEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.00071422 27.98034049 36.70785873 H 32.20426068 27.70386671 33.32786971 H 31.07985288 29.02491479 35.05551574 H 31.49241582 28.55510267 37.48030515 H 34.30206653 24.91116523 30.51896538 C 34.13536766 24.23849455 33.82957218 C 34.11008013 23.73511329 32.38140634 C 34.56932307 24.95961495 31.58096641 C 34.72218865 25.38131691 36.55478235 C 34.48102960 24.40262519 37.52745954 C 35.50230396 23.58154956 38.00033727 C 36.80121206 23.72071624 37.50426582 C 37.06763987 24.67985257 36.53578061 N 38.67585030 24.50751042 33.37772031 H 35.11034712 24.01696301 34.29209341 H 33.36163680 23.77548252 34.45911152 H 33.08703804 23.45605239 32.08950924 H 34.75238859 22.85792474 32.24099528 H 35.66012084 25.07841062 31.64950612 H 33.46435398 24.27391153 37.89873433 H 35.28333241 22.82614474 38.75496606 H 37.60511025 23.08636602 37.87508389 H 38.08598517 24.80533594 36.17292022 N 33.90600861 25.69157709 33.71160463 C 33.86157726 26.10223653 32.30573647 C 33.32020937 26.46023331 34.70612874 C 32.42011537 27.49690237 34.37342996 C 32.92552986 26.99992930 37.05365018 C 33.62479513 26.25991200 36.08696886 C 36.04740313 25.52012695 36.04871994 C 36.30663104 26.55455261 35.06715608 C 37.21182793 26.54206808 34.04004480 C 37.29276671 27.66406940 33.15989462 N 37.33377640 28.57439880 32.43319647 C 38.02482231 25.42061785 33.69608533 H 32.82164656 26.19668282 31.93628104 H 34.35533928 27.07593652 32.17234413 H 33.17106144 26.83484369 38.10345523 H 35.67903067 27.44535725 35.13198569 NAME = C22H18O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C22H18O3/c1-10-8-15-18(22(24)25-10)13-4-2-3-5-14(13)20-19(15)16-11-6-7-12(9-11)17(16)21(20)23/h2-5,8,11-12,16-17H,6-7,9H2,1H3/t11-,12+,16+,17-/m1/s1 # SMILES : Cc1oc(=O)c2c(c1)c1[C@H]3[C@@H]4CC[C@H]([C@H]3C(=O)c1c1c2cccc1)C4 # Smarts: Unknown # Reference code: TOPCAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.81865131 29.71521849 18.34481129 H 26.31703214 29.09582879 19.08499059 C 26.83242826 31.09211651 18.45108877 H 26.33259959 31.57915670 19.28838242 C 27.49318623 31.86208750 17.47811363 H 27.50527850 32.94897500 17.56241882 C 28.13213175 31.26264597 16.40848899 O 26.23603731 26.82091154 19.06540202 C 29.08510133 23.26385329 16.44121123 H 30.02395099 22.69611854 16.48832136 H 28.58637037 22.98929552 15.50149696 C 28.19699487 22.99326302 17.69719175 H 27.21651552 22.56991428 17.44228226 H 28.68669846 22.28937690 18.38368299 H 27.75212875 24.37990491 19.39519190 C 29.46314759 29.92235463 14.09667731 C 28.77844194 29.16877437 15.15628038 C 28.75839537 27.75982251 15.06495339 C 29.36227728 27.09412130 13.94961579 H 29.32818474 26.01145919 13.87001806 C 29.97012012 27.80913305 12.97450105 C 30.63164630 27.27202890 11.75344738 H 30.57139970 26.17898635 11.72793192 H 31.68876357 27.57207123 11.72504222 H 30.15634105 27.67693154 10.84875894 C 28.10986097 27.01261329 16.09041804 C 27.47565366 27.65101934 17.13643400 H 28.63709088 31.86926504 15.66466234 C 28.14006828 29.85166380 16.26038937 C 28.02737746 25.50974457 16.17880997 H 27.58943105 25.08632202 15.26197785 C 29.36300032 24.78068860 16.52714797 H 30.22351580 25.11640513 15.93677206 C 28.07465086 24.38741717 18.34802450 C 27.16040213 25.25072903 17.44308511 H 26.20626558 24.74540835 17.23701570 C 26.86130816 26.63114533 18.03272850 C 29.46170260 24.99139487 18.04992372 H 29.56233347 26.04348309 18.34773212 H 30.28396082 24.42210852 18.50383996 O 30.02670913 29.16168598 13.04277055 O 29.61860243 31.11930031 13.99309373 NAME = C18H20N4O2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H20N4O2S/c1-23-15-7-3-13(4-8-15)20-17-19-11-12-22(17)18(25)21-14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,19,20)(H,21,25) # SMILES : COc1ccc(cc1)NC(=S)N1CCN/C/1=N\c1ccc(cc1)OC # Smarts: Unknown # Reference code: TORNEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.04042726 42.68880976 50.49427035 C 36.98574476 43.48083582 54.22494160 H 36.35637597 44.38514525 54.25838320 H 36.41755410 42.63216020 54.61878333 S 40.35916556 45.66735085 47.23636895 N 40.29463857 46.68792089 49.76472378 C 39.53717108 45.75361613 50.48807475 C 40.68064859 46.75093833 48.47172798 C 38.48365499 45.28460415 52.63875023 H 38.25457444 45.61463374 53.64955897 C 39.21493446 46.12468646 51.80323429 H 39.54231446 47.09594606 52.17814778 C 38.05572881 44.03805011 52.16354784 C 38.37612737 43.66107032 50.85347833 C 39.10610579 44.49950047 50.02077751 H 39.34488471 44.19693507 49.00537055 H 37.88072676 43.63855334 54.84886041 N 41.37959363 49.04506690 50.26729804 O 42.29518296 53.45719318 53.58620525 N 41.45107770 47.89976322 48.19015666 N 42.38054881 49.94123067 48.26387240 C 41.64715986 50.16992064 51.06626958 C 42.24051585 49.97477627 52.32089585 H 42.51895480 48.96248806 52.61373880 C 41.49700196 52.54746172 51.57414926 H 41.19279573 53.55839761 51.30451023 C 42.11179294 52.33959660 52.81681356 C 41.92790588 48.17591986 46.82971660 H 42.38739484 47.28163357 46.39926020 H 41.08440367 48.46518899 46.18414893 C 42.48020522 51.04066082 53.18931507 C 42.91167350 49.32963739 47.04933336 H 42.91030184 50.03626352 46.21097780 H 43.93938640 48.95515250 47.19549126 C 41.26704918 51.48159797 50.71363839 H 40.75883961 51.65954822 49.76582282 C 41.71614354 48.99439354 49.01872567 H 40.59600643 47.52708257 50.31333701 H 42.92326393 50.62966704 48.77705529 H 42.94912033 50.84352076 54.15106404 C 42.89816048 53.28779222 54.86365694 H 43.91755134 52.87708497 54.78075400 H 42.94770538 54.28806297 55.30518882 H 42.29483537 52.63367912 55.51377927 NAME = C19H15N3O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H15N3O/c1-12-10-11-17(23-12)19-20-14-7-3-2-6-13(14)18-21-15-8-4-5-9-16(15)22(18)19/h2-11,19-20H,1H3/t19-/m0/s1 # SMILES : Cc1ccc(o1)[C@H]1Nc2ccccc2c2n1c1ccccc1n2 # Smarts: Unknown # Reference code: ZERBEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.97892787 33.07636929 25.71035998 C 14.39808698 32.81731341 24.39096993 C 15.18465291 31.71163618 24.07911576 C 15.55508448 30.85171175 25.12068102 N 16.30451409 29.69031293 25.08670503 C 16.34787091 29.27477370 26.34078625 H 13.35703291 33.94834609 25.91056289 H 14.09382330 33.49940902 23.59739333 H 15.50603661 31.50736985 23.05859711 O 13.60697396 28.96020648 29.99891898 N 15.68066863 30.12695980 27.21222749 C 14.33839560 32.23949148 26.76643736 C 15.41390206 29.79405709 28.59663644 C 14.10114486 29.07172322 28.72076768 C 13.28650213 28.41951112 27.84295827 C 12.21974552 27.86889369 28.62212981 C 12.45084014 28.21643705 29.92356735 C 11.73215473 27.97048706 31.19670075 H 14.00202710 32.43828520 27.78371585 H 15.37351869 30.72207217 29.18917695 H 13.42748877 28.34881497 26.77046001 H 11.37816985 27.28848008 28.26076928 H 12.35856225 27.42318891 31.91626032 H 10.83385621 27.37376020 31.00357454 H 11.42288503 28.91125092 31.67511595 H 18.61459723 25.22762964 26.01939153 H 18.73845869 25.03272864 28.50256135 C 17.54874622 27.09925981 26.07923666 C 18.17943009 26.00018490 26.65143287 H 17.48020132 27.21444836 24.99830717 C 16.98766515 28.09720321 26.88633796 C 18.24956375 25.89314966 28.04575067 C 17.69284635 26.87300355 28.86307892 C 17.05879554 27.98638162 28.29585487 N 16.56939403 29.02948403 29.08359108 H 17.75088876 26.78194279 29.94899826 H 16.49552288 28.80700440 30.07201474 NAME = C17H27NO4:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C17H27NO4/c1-14-11-16(12-15(2)17(14)19)13-18-3-5-20-7-9-22-10-8-21-6-4-18/h11-12,19H,3-10,13H2,1-2H3 # SMILES : Cc1cc(CN2CCOCCOCCOCC2)cc(c1O)C # Smarts: Unknown # Reference code: TOZQAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.23101912 55.26821144 58.24129182 C 47.81151409 54.71058079 56.87880152 C 47.94640542 52.32017654 56.98813346 C 48.77569781 51.14835204 56.49509898 H 47.91687669 56.33511594 58.30535542 H 49.32884235 55.26918175 58.25846588 H 46.71897408 54.53501833 56.84325961 H 48.04758280 55.46286169 56.11029379 H 46.91406040 52.20251340 56.59713006 H 47.90436249 52.33280380 58.08715492 H 48.20620931 50.21726247 56.67957595 H 48.92989177 51.24211049 55.41031864 H 49.23059906 50.02218242 58.66735232 O 49.53795453 52.29671383 59.79085489 O 43.77326333 51.08022537 63.08894729 N 47.73747036 54.49269076 59.37674679 C 48.65566949 54.41024185 60.50575541 C 46.38789675 54.88628351 59.77377020 C 45.70560699 53.88481750 60.67727656 C 45.70099037 52.52109898 60.36207560 C 45.06019840 51.57774511 61.16367825 C 44.39751563 52.03365194 62.31717482 C 44.38099760 53.39224544 62.66934927 C 45.04674550 54.29777926 61.83544857 C 43.67235714 53.84764529 63.91755645 C 45.07111763 50.11380981 60.82419150 H 48.11512669 53.92673181 61.33111663 H 48.97599250 55.41237013 60.87527911 H 46.37689178 55.88697635 60.26532836 H 45.79745146 54.99880368 58.85036286 H 45.05016388 55.35652990 62.10538816 H 46.23642516 52.18261885 59.47501123 H 42.59375690 53.61851287 63.89206156 H 43.76448478 54.93269902 64.04245506 H 44.08829731 53.38341008 64.82754297 H 45.63821561 49.93590413 59.90282092 H 45.52450048 49.51833819 61.62972895 H 44.05228264 49.72407987 60.68547390 H 43.35989983 51.52002863 63.84875298 O 50.08381955 51.04715124 57.05041579 C 50.18593249 50.47670060 58.35209816 H 50.94081347 49.67289304 58.30187634 C 50.63582960 51.48822791 59.39272212 C 49.90895083 53.59734880 60.21560972 H 51.06105145 50.95781663 60.26821065 H 51.43517672 52.10937739 58.94998637 H 50.53370154 54.07454961 59.43643801 H 50.51939538 53.55889843 61.13984794 NAME = C24H20Si:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C24H20Si/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H # SMILES : c1ccc(cc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TPENSI05 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.08666422 22.44175112 25.52647642 H 18.20458925 22.32225334 24.89686596 C 20.27138630 21.77524537 25.20686655 H 20.31769062 21.13435485 24.32577725 C 21.39961841 21.93390492 26.01235282 H 22.32242125 21.41723587 25.74116490 C 22.36999549 20.16945534 29.05944734 H 21.71436700 20.11677895 28.18902401 C 22.52362458 19.03868998 29.86397695 H 21.99456052 18.11852791 29.61384830 C 20.16945534 23.42040451 27.45575265 H 20.11677894 24.07603300 28.32617598 C 19.03868998 23.26677543 26.65122304 H 18.11852791 23.79583949 26.90135168 C 22.75520422 24.42087285 29.36054596 C 22.44175113 26.70373578 30.98872358 H 22.32225334 27.58581074 31.61833405 C 21.77524537 25.51901370 31.30833345 H 21.13435485 25.47270939 32.18942275 C 21.93390492 24.39078159 30.50284718 H 21.41723587 23.46797875 30.77403510 C 25.62094466 22.36999549 27.45575266 H 25.67362105 21.71436701 28.32617599 C 26.75171002 22.52362457 26.65122305 H 27.67187208 21.99456051 26.90135169 C 23.03519577 21.36952715 29.36054596 C 23.34864888 19.08666422 30.98872357 H 23.46814667 18.20458925 31.61833404 C 24.01515463 20.27138630 31.30833344 H 24.65604515 20.31769061 32.18942274 C 23.85649508 21.39961841 30.50284718 H 24.37316413 22.32242125 30.77403510 C 24.42087285 23.03519578 27.15465404 C 26.70373578 23.34864887 25.52647643 H 27.58581075 23.46814665 24.89686596 C 25.51901370 24.01515463 25.20686655 H 25.47270939 24.65604515 24.32577725 C 24.39078159 23.85649508 26.01235282 H 23.46797875 24.37316413 25.74116490 C 23.42040451 25.62094466 29.05944735 H 24.07603299 25.67362105 28.18902402 C 23.26677543 26.75171002 29.86397695 H 23.79583949 27.67187209 29.61384831 Si 22.89520000 22.89520000 28.25760000 NAME = C11H11BrO2S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H11BrO2S/c1-8-2-4-10(5-3-8)15(13,14)11-6-9(11)7-12/h2-5,7,11H,6H2,1H3/b9-7+/t11-/m1/s1 # SMILES : Br/C=C/1\C[C@H]1S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: REDDOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.14456535 9.99079372 22.38776794 C 22.14495837 9.03246512 22.84457260 H 22.47922747 8.00609124 23.01455271 H 21.10713889 9.14131688 22.52406244 H 22.07832603 10.94365151 24.09212781 C 22.33711350 10.14494902 27.31879013 C 22.33187799 7.84977063 26.52432204 C 22.76394067 9.17342629 26.41208412 C 21.00658648 8.46322328 28.47345124 C 20.04370210 8.08381906 29.56525305 C 21.46339001 9.78242331 28.34182077 C 21.45957977 7.50529228 27.55293417 H 20.07307163 8.79925150 30.39589743 H 22.69975197 7.10071325 25.82477524 H 21.13014112 6.46975917 27.65012994 H 19.01140599 8.06361402 29.18404620 H 20.26066436 7.08440378 29.96365051 H 21.13748687 10.53706150 29.05897499 Br 24.01225925 9.76160837 19.70252620 C 23.95555992 10.46521602 21.46395351 H 24.65510034 11.28086739 21.62828588 S 23.86180180 9.63213319 25.08089239 O 24.57332573 8.44316747 24.63939478 O 24.57921637 10.83622875 25.46823811 H 22.70820268 11.16532523 27.23190059 NAME = C18H16:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H16/c1-3-7-15-13(5-1)9-11-17(15)18-12-10-14-6-2-4-8-16(14)18/h1-8H,9-12H2/b18-17+ # SMILES : c1ccc2c(c1)/C(=C/1\CCc3c1cccc3)/CC2 # Smarts: Unknown # Reference code: ZEXREZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.74420191 31.45909150 35.16405677 C 29.32156663 31.44319886 35.64939473 C 28.76624654 30.59756512 36.60350392 C 27.41466930 30.72632084 36.93340474 C 26.63554762 31.70095755 36.30351516 H 31.44505557 31.64012181 35.99256633 H 31.02674245 30.48901246 34.72872940 H 29.38188935 29.83947381 37.09053154 H 26.96848798 30.06906020 37.67969233 H 25.58110412 31.80019747 36.56211941 C 29.00616366 34.20868329 33.23427504 C 27.60089546 34.79365794 33.16626904 C 27.64061071 35.92840850 32.11960676 C 29.06324599 35.94430114 31.63426881 C 29.61856607 36.78993488 30.68015961 C 30.97014331 36.66117916 30.35025879 C 31.74926499 35.68654245 30.98014837 C 31.19820344 34.83558041 31.93764475 C 29.83684963 34.95315348 32.28114194 H 26.86901555 34.02197733 32.88510623 H 26.93975704 35.74737819 31.29109720 H 27.35807016 36.89848754 32.55493413 H 29.00292326 37.54802619 30.19313199 H 31.41632464 37.31843980 29.60397120 H 32.80370850 35.58730253 30.72154412 H 31.83681391 34.09167606 32.40375416 C 29.37864895 33.17881671 34.04938850 C 30.78391715 32.59384206 34.11739450 C 27.18660917 32.55191960 35.34601878 C 28.54796299 32.43434652 35.00252159 H 31.51579706 33.36552267 34.39855731 H 27.28736256 35.17385961 34.14980261 H 26.54799870 33.29582394 34.87990938 NAME = C14H20N2O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H20N2O4/c1-3-13(9-16(18)19)20-14(11(2)15-10-17)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,15,17)/t11-,13+,14-/m0/s1 # SMILES : O=CN[C@H]([C@@H](c1ccccc1)O[C@@H](CN(=O)=O)CC)C # Smarts: Unknown # Reference code: TUBFEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.30494199 17.58828955 26.16821851 N 27.20118056 17.53677300 28.89093843 C 27.04946855 17.58782222 24.94395920 C 26.37059008 16.35228624 26.88851788 C 26.12918691 16.68077232 28.38538230 C 28.56118279 17.76612783 25.17022155 C 24.77863453 17.32868807 28.67227510 C 25.41870452 15.30067165 26.35537078 C 24.19739928 15.64055660 25.76167176 C 23.33600198 14.64502309 25.30088830 C 23.67947037 13.29897896 25.43763476 C 24.89431624 12.95182708 26.03195493 C 25.76045066 13.94815862 26.48182890 H 26.20716407 15.72330400 28.92128796 H 27.39231247 15.94285509 26.83962962 H 26.87738554 16.63886799 24.40624666 H 26.71651678 13.67759118 26.93469433 H 25.17377921 11.90320770 26.13471876 H 23.00616143 12.52249399 25.07480386 H 22.39477103 14.92486057 24.82811856 H 23.92403862 16.68906716 25.65265619 H 28.90444652 16.92961873 25.79679970 H 29.06681538 17.63418566 24.20075568 H 23.96134973 16.66252216 28.37466254 H 24.67588180 17.53437110 29.74532509 O 28.85183239 15.94572349 28.98084109 C 28.46833622 17.10168710 29.11653023 H 29.13921420 17.92421579 29.45521991 H 27.04620361 18.85791442 23.18402704 O 24.13889810 19.06593229 24.07728891 N 25.05976615 18.37173999 23.65110337 C 26.46367225 18.71534261 24.10158166 C 28.97519818 19.08913789 25.81629130 H 26.38352475 19.64744786 24.66696970 H 27.02860955 18.53494913 28.94294409 H 24.66342648 18.26966651 28.11719861 H 28.81858234 19.94834044 25.14941076 H 28.40658183 19.27054942 26.73724945 H 30.04032991 19.07295810 26.07935550 NAME = C12H12BrNSi2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12BrNSi2/c13-9-5-7-10(8-6-9)14-15-11-3-1-2-4-12(11)16-14/h1-8H,15-16H2 # SMILES : Brc1ccc(cc1)N1[SiH2]c2c([SiH2]1)cccc2 # Smarts: Unknown # Reference code: REDFUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.66758862 31.92393785 33.27372359 Si 25.10341956 32.53294697 31.18960185 Si 26.70229810 34.36741626 29.54804542 N 26.63553572 33.38017442 31.00420635 C 24.22733586 33.13596102 29.65075540 C 24.99803571 34.01994117 28.85937108 C 24.45523989 34.54453363 27.67860202 C 23.16213165 34.19784249 27.28558825 C 22.40061867 33.32482188 28.06765171 C 22.92982920 32.79543519 29.24511335 C 27.69302269 33.27993889 31.92194824 C 27.58470163 32.48102325 33.07628923 H 24.40026522 32.91885795 32.45394718 H 26.92500715 35.81398244 29.86355438 H 27.80514232 33.93777980 28.63092639 H 25.03789730 35.22766421 27.05762982 H 22.74394198 34.60902985 26.36656014 H 21.39059757 33.05731494 27.75640489 H 22.32317273 32.11486483 29.84557826 H 28.52139377 31.75523638 34.87475738 Br 31.24898665 32.94605030 35.01119292 C 28.90111914 33.97506780 31.72245321 C 29.95226403 33.87959550 32.63048523 C 29.81270343 33.08065931 33.76314291 C 28.63048457 32.37947301 33.98984638 H 29.03194901 34.60612973 30.84207796 H 30.87600094 34.42725160 32.45319798 NAME = C17H23NO2S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H23NO2S/c1-13(2)17(11-9-15(4)10-12-17)18-21(19,20)16-7-5-14(3)6-8-16/h5-9,18H,1,10-12H2,2-4H3/t17-/m1/s1 # SMILES : CC1=CC[C@](CC1)(NS(=O)(=O)c1ccc(cc1)C)C(=C)C # Smarts: Unknown # Reference code: TUDTOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.84826821 26.05248643 20.64567885 H 12.64383712 26.89063359 20.42979263 O 16.69171364 30.16578236 17.29841460 C 14.38758223 28.09361252 20.87169949 C 14.88338760 29.49200686 21.13459616 C 12.91264765 27.93187306 20.64659450 H 12.34044462 28.25921048 21.52888472 H 12.57185432 28.55695636 19.80624893 H 14.74916956 30.10261102 20.22406286 H 14.23609067 29.96919933 21.88835722 C 16.72976474 27.17261569 21.01004300 C 19.65775602 27.68838203 20.54141428 H 17.23989395 26.48890283 20.31577384 H 17.02630199 26.85172385 22.02306108 H 19.52816098 26.68548457 20.97602707 H 19.47352314 27.60019967 19.46315190 H 20.70344962 27.98251835 20.68624263 S 17.48776801 30.24950511 18.51032470 N 17.13763558 28.84114695 19.32156626 O 17.40069758 31.40499791 19.38382634 H 16.32218771 28.40511336 18.89021494 C 19.20448396 30.05991436 18.06543752 C 19.55114065 29.20348414 17.01600885 C 20.89185432 29.02914716 16.69355201 C 21.52748298 30.55767108 18.44162730 C 20.18625070 30.74526010 18.77679363 C 21.90366998 29.69833334 17.40284398 C 23.35034172 29.50258220 17.03809101 H 23.61545683 28.43628863 17.01514914 H 23.56324135 29.90782289 16.03795587 H 24.01673494 30.00336764 17.75044247 H 18.77104833 28.68613863 16.45924321 H 21.16259605 28.36204042 15.87354327 H 22.29671580 31.09269330 19.00043036 H 19.89513665 31.40989777 19.58721001 C 17.25267326 28.61555976 20.79219720 C 16.33758547 29.55518122 21.60706699 C 18.73170561 28.69070893 21.18231701 C 19.19702481 29.59173052 22.05562207 H 16.69449580 30.58860864 21.54291935 H 16.39661526 29.24481631 22.66127632 H 20.25701779 29.61779148 22.31035772 H 18.56207318 30.33070180 22.53859656 NAME = C3H2O3:GW5000.v0 # Number of atoms: 8 # Common name: Unknown # InChI=1S/C3H2O3/c4-1-2(5)3(1)6/h4-5H # SMILES : OC1=C(C1=O)O # Smarts: Unknown # Reference code: FUDPOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.36998517 14.25161915 12.06771966 C 12.09902063 13.10268621 13.82325000 C 11.03154349 13.81183758 14.50000804 C 11.03154349 13.81183758 13.14649196 H 10.83708524 13.94134461 11.27287046 H 10.83708524 13.94134461 16.37362954 O 13.10892283 12.43199152 13.82325000 NAME = C18H11NO2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18H11NO2/c20-17-15-10-12-6-4-5-7-13(12)11-16(15)18(21)19(17)14-8-2-1-3-9-14/h1-11H # SMILES : O=C1N(c2ccccc2)C(=O)c2c1cc1ccccc1c2 # Smarts: Unknown # Reference code: ZIFREL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.45951779 46.54731582 53.83241577 C 59.53303723 46.18247711 55.26944648 C 59.07611118 46.86110074 56.36951943 C 60.40512341 44.34506958 56.60202038 C 60.18956819 44.93697700 55.38437458 C 60.55507142 44.46796919 54.02418449 C 60.23878135 45.42611240 51.72113364 C 60.69586549 46.55195712 51.02699141 C 60.53079921 45.32387251 48.94754825 C 60.08054815 44.20289995 49.64671266 C 59.92735777 44.24928268 51.03096291 H 60.64485087 45.28396305 47.86460015 H 59.84119283 43.28372108 49.11266082 H 59.57513862 43.37726137 51.57690999 C 59.27667753 46.28460605 57.65494656 C 58.83085012 46.93137483 58.83445376 C 59.03209857 46.36215391 60.07480297 C 59.69010318 45.11744554 60.18990253 C 60.13769201 44.45940516 59.06309040 C 59.94892390 45.01351558 57.77250105 H 58.68279192 46.87284296 60.97183363 H 59.84356769 44.67724520 61.17487674 H 60.64593679 43.49845144 59.15096577 O 58.96857702 47.53471022 53.32142295 H 58.57081011 47.82209380 56.26766226 H 58.32280976 47.89224606 58.74431327 O 61.13320652 43.44945692 53.69945563 C 60.83432117 46.49621311 49.64155459 H 60.91330030 43.38316958 56.67780666 H 60.93348553 47.46410707 51.56925260 H 61.18653380 47.37586429 49.10344916 NAME = C16H26N2O2S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C16H26N2O2S/c1-12-6-8-14(9-7-12)21(19,20)18-11-10-15(13(18)2)17-16(3,4)5/h6-9,13,15,17H,10-11H2,1-5H3/t13-,15+/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CC[C@H]([C@@H]1C)NC(C)(C)C # Smarts: Unknown # Reference code: TUFYEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 33.18052920 43.39034393 32.19550509 C 34.85838212 40.92751679 32.84703871 C 34.54277808 41.46865578 31.45339324 C 34.48519250 42.99468189 31.66408374 C 35.69025235 43.23418545 32.61829634 H 33.14083861 43.24033848 33.20425660 H 35.36920654 39.95851993 32.84122642 H 33.93275564 40.82028506 33.43807631 H 33.59599478 41.08578688 31.05888412 H 35.34873598 41.20920385 30.75252700 H 37.26199256 42.71162099 31.19600434 S 35.97583925 42.04948165 35.04829667 O 37.05193559 42.99200341 35.27803507 O 36.03693616 40.68110876 35.51834226 C 34.48037369 42.78662940 35.69248190 C 33.35685597 41.98790763 35.93630283 C 32.16281680 42.58609173 36.33173425 H 33.43280556 40.90599338 35.84210301 H 31.29095042 41.95915003 36.52431423 C 37.01623896 43.50755808 31.91202260 C 32.65151496 44.73804601 31.88450953 C 32.30989947 44.80729172 30.38688996 C 31.35909653 44.87230244 32.70308138 C 33.60608629 45.89692076 32.25422277 H 34.64479625 43.51914616 30.71396657 H 35.46761598 44.07428694 33.28920666 H 36.96935724 44.46172436 31.36779781 H 33.20606694 44.74258170 29.75437572 H 31.81512732 45.75847778 30.14851600 H 31.63918489 43.98297677 30.11293329 H 31.57563537 44.80587907 33.77869282 H 30.65553149 44.07043456 32.44382176 H 30.87409772 45.83930847 32.51588637 H 33.84535791 45.88218791 33.32653481 H 33.14613268 46.86889129 32.02578263 H 34.54852179 45.84375373 31.69146350 C 32.06396952 43.97537001 36.50018635 C 33.21008953 44.75191823 36.27809838 C 34.41094847 44.17110233 35.87564020 C 30.75897206 44.61366521 36.89040205 H 33.16335572 45.83177138 36.42685541 H 35.30286017 44.77675482 35.72358797 H 30.19363968 43.98209750 37.58752772 H 30.12237114 44.77057438 36.00566572 H 30.91325308 45.59251247 37.36056450 H 37.82828182 43.56728355 32.64628545 NAME = C14H19N5O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C14H19N5O3/c15-11-10-12(17-6-16-11)19(7-18-10)8-4-13(21)2-1-3-14(13,22)5-9(8)20/h6-9,20-22H,1-5H2,(H2,15,16,17)/t8-,9-,13+,14+/m1/s1 # SMILES : O[C@@H]1C[C@@]2(O)CCC[C@@]2(C[C@H]1n1cnc2c1[N]C=N[C]2N)O # Smarts: Unknown # Reference code: TUHCEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.89221509 38.77704988 42.85820818 N 40.46134480 40.34306419 44.39575442 O 39.82099933 38.66302492 46.89309100 C 38.98855052 40.55487205 48.03889220 C 40.29045821 39.81090898 47.63956806 C 38.35810414 39.59062575 49.04532861 C 39.56300903 38.97732706 49.81481699 C 40.83273679 39.34274844 48.99647085 C 41.14888676 39.27739969 42.57881177 C 39.52439465 39.43361983 43.94157593 H 40.60122812 38.18767655 46.56754759 H 37.85483927 40.05205020 46.28999446 H 37.64231116 40.10834964 49.70216394 H 37.79812532 38.81454170 48.50991604 H 39.63289706 39.37439059 50.83453759 H 39.44376879 37.89153045 49.90295806 H 41.51803385 38.49351422 48.87264323 H 38.58467853 39.27846733 44.45772966 O 39.17886533 43.16271332 46.37096281 O 39.43490869 41.75526677 48.74920888 C 40.45198499 41.26914952 45.53807826 C 39.03785262 41.83925613 45.85291899 C 38.19294057 40.96147060 46.80238924 C 41.18197313 40.69543890 46.77646849 H 41.03852078 42.12774745 45.18647830 H 39.38312996 43.05219288 47.32121521 H 38.73281205 41.98580542 49.37758789 H 38.50720943 41.95222777 44.89563796 H 37.29323853 41.52826821 47.08527936 N 41.87130062 38.07429319 40.59945075 H 42.51246595 38.04202039 39.81766384 N 43.24779248 39.69121168 41.55047827 C 42.08566676 39.01051828 41.55922224 C 41.52357244 40.25024500 43.51507116 H 42.08201534 40.15416102 46.44845752 H 41.39331644 40.15275232 49.47933334 N 42.67123165 40.94156868 43.54077260 C 43.46724970 40.59575639 42.51997952 H 41.53757650 41.53979436 47.38207773 H 44.42517489 41.11777628 42.46320233 NAME = C29H18O:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C29H18O/c30-29-26-15-7-6-14-23(26)24-16-8-11-20-17-18-25(28(29)27(20)24)22-13-5-4-12-21(22)19-9-2-1-3-10-19/h1-18H # SMILES : O=C1c2ccccc2c2c3c1c(ccc3ccc2)c1ccccc1c1ccccc1 # Smarts: Unknown # Reference code: TUJXUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.31235205 31.27697007 37.38420550 C 12.39608338 32.36583736 35.76237389 H 13.09317434 31.98362035 35.01623024 C 11.39109746 33.25984080 35.38869851 H 11.29691850 33.57521850 34.34956021 C 10.50406812 33.74270133 36.35333206 C 10.62533181 33.34424944 37.68334080 C 11.86581640 32.97979915 40.52999438 C 11.76954690 32.03181115 39.48859591 C 11.76304193 30.66744189 39.81493629 H 11.66342166 29.93722979 39.01120473 C 11.84492094 30.23887761 41.13728356 H 11.82894133 29.17344451 41.36622325 C 11.93735743 31.17974376 42.16403599 H 12.00379993 30.85743593 43.20303669 C 11.95132795 32.53682775 41.85748683 H 12.03925894 33.27634434 42.65374323 C 11.63879054 32.45325827 38.07219457 H 9.91718313 33.69853304 38.43204513 H 9.70700775 34.42930596 36.06718741 O 9.30277158 33.94083545 40.94971657 C 10.99669888 39.17122575 40.78306744 H 10.35032815 39.97584775 41.12870539 C 12.18884873 39.51580403 40.12403745 H 12.43544015 40.56656690 39.97475742 C 13.03963256 38.52835811 39.67681802 H 13.97331527 38.77982195 39.17245258 C 12.70850478 37.16488372 39.86417930 C 13.57242790 36.13494463 39.42257330 H 14.50600405 36.40767122 38.92835877 C 13.25968086 34.81224887 39.62911943 H 13.94919083 34.02917749 39.31603501 C 12.04809828 34.43199027 40.25266287 C 11.14238220 35.42597383 40.65122474 C 11.48166710 36.80769304 40.51101423 C 9.77991813 35.06650311 41.11790763 C 8.98636270 36.13834298 41.76572682 C 7.80159632 35.77540123 42.42416495 H 7.52447956 34.72181361 42.42178761 C 7.02162861 36.73279587 43.05486215 H 6.10788332 36.44559604 43.57445833 C 7.42338136 38.07461231 43.02119791 H 6.82231782 38.83671566 43.51758674 C 8.58782228 38.44535275 42.36131725 H 8.87384324 39.49557380 42.36135359 C 9.39599463 37.48960179 41.71505635 C 10.62503887 37.84605959 40.99623583 NAME = C11H12N4O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H12N4O/c16-10-9-4-2-1-3-8(9)7-14-15(10)11-12-5-6-13-11/h1-4,7,10,16H,5-6H2,(H,12,13)/t10-/m1/s1 # SMILES : O[C@H]1N(N=Cc2c1cccc2)[C]1[N]CCN1 # Smarts: Unknown # Reference code: REFTIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.79092968 39.84156746 18.60272863 C 18.83920838 40.60319411 18.08630410 H 18.41776848 39.61658965 17.89476483 C 20.47143735 44.49518794 18.91268236 H 20.24591591 45.22375447 18.11640483 C 18.04641617 41.74600436 17.92763163 H 17.00726997 41.64981423 17.61431218 C 18.58314961 43.00858294 18.17584644 H 17.96397005 43.90003377 18.07179163 C 19.91092394 43.14053817 18.58162967 C 20.71531503 41.99710402 18.73211940 H 20.25101634 45.87497068 20.20486903 N 21.94982034 44.43230716 18.97632790 N 22.69353751 43.31929387 19.21520641 C 22.10134387 42.17069418 19.10740389 H 22.73561338 41.30124239 19.28609999 C 22.59695415 45.64170725 19.15871369 N 21.95136437 46.75752306 19.31837441 C 22.99609813 47.79220603 19.39640109 H 23.05900025 48.32968376 18.43402598 H 22.75763060 48.53170602 20.17109583 C 24.31090327 47.02402364 19.68816014 H 25.18306243 47.45608735 19.18274076 N 23.97507148 45.70189577 19.14349014 H 24.46935046 44.86569582 19.44069952 O 19.91666391 44.95300946 20.13459528 H 24.51847971 46.97288197 20.77156560 NAME = C17H16B2O5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H16B2O5/c1-3-7-12(8-4-1)18-21-14-11-20-17-16(15(14)22-18)23-19(24-17)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-,15-,16+,17+/m1/s1 # SMILES : c1ccc(cc1)B1O[C@H]2[C@@H](O1)[C@@H]1OB(O[C@@H]1OC2)c1ccccc1 # Smarts: Unknown # Reference code: TUSJEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.63371275 36.03537478 33.29248600 H 35.82090290 36.65803883 32.90321059 C 37.19295140 32.34975181 32.63971843 C 37.22448116 31.22303049 33.48200694 C 37.46782758 32.16825930 31.27169489 H 37.44738417 33.03120045 30.60515001 B 36.86957225 33.75697233 33.20259118 O 36.64655600 34.00719106 34.54592926 O 36.47229259 37.23168027 36.25205074 C 36.31837269 35.40340563 34.67868162 H 35.24539872 35.49498267 34.90283385 C 37.09963000 36.00240357 35.84692563 H 37.05019403 35.28749891 36.68151208 H 37.01215635 31.34505950 34.54483622 C 37.16355780 39.66366312 36.78382785 C 35.86989825 40.05963716 37.16958126 H 35.06082478 39.32847000 37.15260371 C 35.61068760 41.36914472 37.57141464 H 34.60248364 41.66045873 37.86696423 C 36.64441991 42.30843864 37.59487949 H 36.44326563 43.33315666 37.90874647 C 37.52072340 29.95843331 32.97601407 H 37.54080048 29.09473851 33.64101460 C 37.79095859 29.79839257 31.61468110 H 38.02225327 28.80963329 31.21741430 O 37.77030630 36.85440134 33.26826792 H 39.72831449 36.96379145 33.79070242 H 39.10509824 35.29593378 33.71144685 C 37.76414293 30.90492402 30.76237606 H 37.97468916 30.78003914 29.70001616 O 38.70226141 37.74824183 35.98249448 C 38.57303419 36.38886116 35.51670550 H 39.29291890 35.76549813 36.06556889 C 38.86713274 36.32742242 34.02374475 H 39.19970117 40.33513052 36.51673234 B 37.45004791 38.20798476 36.33310658 C 37.93587516 41.93443789 37.21563154 H 38.74285400 42.66733746 37.23308821 C 38.19104462 40.62414070 36.81405643 NAME = C21H22N2O4:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H22N2O4/c1-13(2)18(19(25)22-12-17(24)14-8-4-3-5-9-14)23-20(26)15-10-6-7-11-16(15)21(23)27/h3-11,13,17-18,24H,12H2,1-2H3,(H,22,25)/t17-,18-/m0/s1 # SMILES : CC([C@H](N1C(=O)c2c(C1=O)cccc2)C(=O)NC[C@@H](c1ccccc1)O)C # Smarts: Unknown # Reference code: UBOZOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.04600757 22.12529070 34.86708814 H 28.10152109 21.05987532 37.40309102 H 26.41905691 21.49321952 37.04665225 H 27.34230153 22.40344792 38.27178633 H 27.07225247 21.76038632 34.50562297 C 26.88776018 27.70872779 31.24179748 H 28.89238980 28.32837663 30.75086761 H 26.44718117 28.28028261 30.42523779 H 24.97827805 26.94446900 31.96390633 C 28.38941788 25.46461163 34.50239931 N 27.15828592 24.92829226 34.94630031 C 26.07948369 25.41761378 34.18872340 O 24.90272856 25.19221030 34.43016323 C 26.67054068 26.25315808 33.11285659 C 28.05285793 26.28259209 33.30027837 C 28.27576583 27.73645973 31.42688203 C 26.05985327 26.96280742 32.08994206 C 26.92930763 24.04424157 36.09561078 C 26.86499625 24.90991389 37.38445073 O 27.77973361 24.98550598 38.19688451 N 25.68560972 25.58280772 37.50572836 C 25.44050510 26.53568760 38.57050217 C 26.18924087 27.87232298 38.39981816 O 25.69904144 28.69183254 39.47235603 C 25.97776480 28.50368329 37.03957825 C 27.03316113 28.56506891 36.12223372 C 26.85355385 29.15398322 34.86919463 C 25.60920529 29.67321520 34.51378526 C 24.54717516 29.60922337 35.41936618 C 24.73160234 29.03263363 36.67493276 C 27.90499493 22.86104933 36.20401605 H 25.91749378 23.64514057 35.91694201 H 24.36216447 26.73626219 38.61401108 H 25.74585774 26.09423475 39.52807610 H 27.26635676 27.67397508 38.52980139 H 28.00533743 28.15158846 36.39826515 H 27.68537962 29.20397577 34.16741554 H 25.46767271 30.12792148 33.53338928 H 23.57246295 30.01451503 35.14690858 H 23.90789458 29.00444985 37.38923330 H 28.48403936 22.75531730 34.08305910 H 26.16160484 29.54279768 39.42528661 H 25.02703210 25.53173545 36.73217757 H 28.70192747 21.25283885 34.98619896 O 29.47692170 25.28712569 35.01350902 C 28.88139474 27.01991350 32.46776555 H 29.95882668 27.04139366 32.62745276 H 28.88359845 23.25817194 36.50577023 NAME = C17H28O3(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H28O3/c1-15(18)10-7-13-12(15)6-4-5-9-17(3)14(20-17)8-11-16(13,2)19/h4,6,12-14,18-19H,5,7-11H2,1-3H3/b6-4+/t12-,13-,14-,15-,16-,17-/m0/s1 # SMILES : C[C@]1(O)CC[C@@H]2O[C@@]2(C)CC/C=C/[C@H]2[C@@H]1CC[C@]2(C)O # Smarts: Unknown # Reference code: UBUGIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.56083188 15.00354160 14.02511492 O 23.48472076 14.71754251 18.52020937 H 23.63307989 14.17453290 19.30994593 C 24.81237069 17.69607995 17.07904785 C 23.50397639 17.58090539 16.82507965 H 22.86365077 18.45250446 17.00926930 C 22.85288847 16.34097219 16.28497232 H 23.64908921 15.61884741 16.05153887 C 22.00524306 16.62267262 15.00000750 C 20.64842310 17.10654726 15.55365124 H 20.62469478 18.20405068 15.57950437 H 19.85081904 16.78226817 14.87414549 C 20.50772014 16.51174182 16.97749486 H 19.59921668 15.90564474 17.08236124 H 20.43643075 17.31714789 17.72135521 C 21.78067373 15.66265483 17.18985878 H 21.60476525 14.69163369 16.70344766 C 22.17214814 15.32299727 18.64418312 C 22.19157839 16.56497300 19.58492536 H 22.38373549 17.46914226 18.99633598 H 21.18180829 16.68315208 20.00409718 C 23.20878014 16.53713626 20.74156606 C 24.58688085 16.97997923 20.30372732 H 25.11678738 16.25377944 19.67985593 C 24.97434458 18.39161807 20.10408416 C 25.48950604 18.91006102 17.64154805 C 22.65219019 17.57912390 14.00379678 H 21.99612585 17.70827058 13.13303822 H 23.61796447 17.18454299 13.65311050 H 22.84697483 18.56322422 14.44847292 C 21.20640762 14.27198623 19.20999353 H 21.23235788 13.35989329 18.59933744 H 20.17392980 14.64532836 19.23224585 H 21.47875325 14.00743943 20.24408355 C 24.03787137 19.53439920 20.42717041 O 25.44409687 17.64402624 21.26010444 H 22.86108970 17.19997943 21.54495511 H 23.27314149 15.53551639 21.19943457 H 23.32454183 19.26598314 21.21282023 H 24.79370974 19.76292745 17.63239113 H 23.46970631 19.84575920 19.53951665 H 24.61372019 20.40359895 20.77660320 H 25.44876479 16.81895667 16.91517934 C 26.04477045 18.69242182 19.06881442 H 26.75970030 17.85631718 19.06572536 H 26.60769356 19.58797061 19.37813380 H 26.33383642 19.19671619 16.99333936 NAME = C7H10N2O2:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3 # SMILES : CCOC(=O)c1nccn1C # Smarts: Unknown # Reference code: REHCOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.14642119 29.89260323 24.29861014 H 19.28630941 29.22201539 24.20183224 H 20.86795845 29.43433443 24.98291852 H 20.61224847 30.03028185 23.31786067 C 19.03596100 27.01389638 27.32513882 H 18.53933879 26.74810380 26.38281524 H 20.12188821 26.96301569 27.17206138 C 18.61208226 28.38666811 27.80142924 H 19.10012848 28.66826896 28.74508204 H 17.52667087 28.45459817 27.96040819 H 18.76349482 26.26103553 28.07649810 N 19.72874941 31.20196116 24.78835424 N 18.88911400 32.86751277 26.03255631 C 19.09514176 31.55340865 25.97083758 C 19.39359642 33.37841133 24.87856114 H 19.35963441 34.44106057 24.66126033 C 19.91750579 32.36779780 24.09442079 H 20.39864262 32.37415291 23.12285931 C 18.67741776 30.64454399 27.05731182 O 18.12306777 30.99956167 28.07481205 NAME = C17H29BrO:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H29BrO/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h13-17H,1-12H2/t15-,16+,17- # SMILES : Br[C@@H]1C[C@H](O[C@H](C1)C1CCCCC1)C1CCCCC1 # Smarts: Unknown # Reference code: UCABUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.97166824 41.45615545 52.66713819 H 38.21579764 41.51006201 52.50817949 C 37.97899331 44.86207240 52.90509683 H 37.12311041 45.55349282 52.90951062 H 38.87552974 45.48079590 53.08320340 C 37.83373527 43.84475867 54.04091267 H 36.87770060 43.30278800 53.92599792 C 39.24670102 43.15454858 51.54422486 H 40.20678230 43.68796549 51.65293134 H 39.29455043 42.62833562 50.57915533 C 38.10365006 44.17408059 51.54221357 H 38.25753477 44.91826938 50.74646408 H 37.15650614 43.65847855 51.30717895 C 38.97915758 42.81735287 54.05731110 H 39.92122356 43.35906978 54.26523495 Br 38.30115723 38.53228388 56.25659938 C 38.34902385 41.75754594 57.54954677 H 37.39739727 41.23197980 57.32724431 C 38.78591523 41.80636760 55.19314888 H 37.82114059 41.28073611 55.03773008 C 39.90153438 40.76409674 55.30858424 H 39.95521895 40.13140554 54.41451579 H 40.86450788 41.29802075 55.39555603 C 38.11249929 42.72152165 58.71762511 H 39.05948608 43.27068282 58.87826127 C 39.74763378 39.89700415 56.55163764 H 40.62221091 39.25624841 56.70042297 C 39.44050256 40.71363281 57.80046856 H 40.36666585 41.24426859 58.08436922 H 39.17603873 40.04596500 58.62921702 C 37.75499753 41.98695573 60.02151737 H 36.86644768 41.35490555 59.84550633 H 38.56525947 41.30545200 60.31780929 C 37.02157192 43.74780048 58.36459496 H 36.09430685 43.20174555 58.11369830 H 37.31245945 44.29499799 57.45909619 H 37.78499858 44.35460803 55.01127016 C 36.74136790 44.71999248 59.51451127 H 37.63434922 45.34501433 59.68842067 H 35.93308247 45.41122313 59.23251273 C 37.46758535 42.95939713 61.17250647 H 37.17726479 42.39586251 62.07178866 H 38.39691588 43.49575501 61.43089269 C 36.38469143 43.97911707 60.80691994 H 36.23714096 44.69151485 61.63241612 H 35.42247133 43.45550677 60.67208596 O 38.70757517 42.55438407 56.41330736 NAME = C14H26S4Si2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H26S4Si2/c1-19-15-13(9-5-3-6-10-13)17-20(19,2)18-14(16-19)11-7-4-8-12-14/h3-12H2,1-2H3/t19-,20+ # SMILES : C[Si@]12SC3(S[Si@]2(C)SC2(S1)CCCCC2)CCCCC3 # Smarts: Unknown # Reference code: UCORAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 40.86672223 39.92089703 34.85063591 Si 41.20574020 41.98241758 35.34203888 C 39.94805325 40.04718205 33.22639978 C 40.01670664 38.63090122 32.62006922 H 39.66030565 37.93194559 33.39527336 H 41.06377376 38.37147480 32.41223572 C 39.14853628 38.47804650 31.36364977 H 39.19444328 37.43184265 31.02694063 H 39.57143197 39.08571944 30.54819771 C 37.69778769 38.89919284 31.62029645 H 37.11500708 38.83302632 30.68979561 H 37.23356572 38.19241671 32.32967054 C 37.62408007 40.31675827 32.19644894 H 37.95971317 41.04558844 31.44221894 H 36.58530614 40.57909918 32.44512852 C 38.48494230 40.46315765 33.45556472 H 38.09145950 39.81292432 34.25422721 H 38.43411537 41.48949124 33.83930781 S 39.49917280 42.97546523 36.22570001 S 39.45663347 44.23493042 33.38091662 Si 41.17125559 42.92822646 33.19215397 C 39.48773421 44.55744969 35.22216454 C 40.67193300 45.47238188 35.58466574 H 41.62235574 44.94611409 35.40572763 H 40.65442567 46.31993548 34.87974980 C 40.60836180 45.99229003 37.02483103 H 40.73188446 45.14797050 37.72100106 H 41.45236302 46.67601066 37.19877383 C 39.27753228 46.70009175 37.30225346 H 39.23016843 47.02187455 38.35277529 H 39.21933271 47.61806954 36.69232493 C 38.08470043 45.79604037 36.97325909 H 37.13976270 46.34369288 37.10301663 H 38.05508818 44.95130893 37.67889440 C 38.15346701 45.26181291 35.53588218 H 37.32214719 44.57458094 35.32851856 H 38.05746639 46.10311191 34.82900846 C 42.66658316 43.80045822 32.45662717 H 42.47112377 44.09201552 31.41636359 H 42.88185009 44.71120937 33.03008794 C 42.72676047 42.05583754 36.44667491 H 42.56542759 41.47416566 37.36376706 H 42.92475815 43.09628177 36.73545908 H 43.60333902 41.65133747 35.92483884 H 43.54463651 43.14242619 32.47713672 NAME = C19H24O5(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H24O5/c1-11(2)12-4-5-13-9-15(24-18(13)21)10-19(3,22)17(20)16-7-6-14(8-12)23-16/h6-7,9,12,15,17,20,22H,1,4-5,8,10H2,2-3H3/t12-,15-,17+,19-/m1/s1 # SMILES : CC(=C)[C@@H]1CCC2=C[C@@H](OC2=O)C[C@@]([C@H](c2oc(C1)cc2)O)(C)O # Smarts: Unknown # Reference code: UDAKAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 45.07523056 30.53885732 31.98940272 O 44.88960497 30.65990928 36.68475677 O 43.29802162 34.01083113 34.50574589 C 44.73938236 31.49493765 31.05169215 C 43.41190427 32.05821854 31.41373824 C 43.01281090 31.44931335 32.54078299 H 42.08198069 31.62261622 33.07618352 C 44.04915311 30.47753717 33.00815938 H 43.65648207 29.44619088 33.00298923 C 44.73414268 30.77400864 34.35273819 H 45.23924614 31.74619696 34.27640074 H 45.52277164 30.01963860 34.47993277 C 43.90145550 30.73538642 35.64774041 C 43.05795367 32.03648741 35.89087075 H 42.16256954 32.00465653 35.24788209 C 43.77697379 33.30346570 35.58543212 C 44.89670012 33.92077691 36.07371551 C 45.12940024 35.05904962 35.24235030 H 45.94129043 35.77335136 35.32306951 C 44.14219041 35.07305826 34.29349540 C 43.89476496 35.92590117 33.10001504 C 43.95496682 35.12338923 31.76626702 H 44.70168998 34.32943887 31.91769506 C 42.59927070 34.44458645 31.44051855 H 42.06841483 34.21402079 32.37410882 H 41.95801991 35.14746988 30.88772435 C 42.75369328 33.14898597 30.62452689 H 41.76146116 32.81110423 30.28985882 H 43.34886624 33.33548406 29.71902231 C 42.97823273 29.50965909 35.72036688 H 43.56759207 28.59270809 35.59323576 H 42.19540782 29.53309825 34.94851403 H 42.48100842 29.46653096 36.69723406 C 44.44422559 35.96594823 30.60186870 C 45.44142068 35.52486560 29.82305687 H 45.78854914 36.10184651 28.96465610 H 45.92870931 34.56671960 30.00630290 H 44.41300065 30.88940781 37.50479775 O 42.64539645 31.96553720 37.27624879 H 42.54746910 32.87871745 37.58799720 H 45.50180355 33.57039895 36.90160542 H 44.67422192 36.69986921 33.10374982 H 42.92848811 36.45085262 33.18312842 C 43.75694594 37.28082646 30.34073161 H 43.89766115 37.98667365 31.17387245 H 42.66981919 37.15874382 30.21895890 H 44.14589163 37.75502930 29.43220790 NAME = C17H12O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C17H12O/c1-2-17(18)15-9-5-3-7-13(15)11-12-14-8-4-6-10-16(14)17/h1,3-12,18H # SMILES : C#C[C@]1(O)c2ccccc2C=Cc2c1cccc2 # Smarts: Unknown # Reference code: ZULDEP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.54514378 15.66709670 29.10309165 C 20.31125827 14.85049642 29.93268405 C 19.99637818 16.01810175 27.82868190 C 18.82494987 16.12181745 25.64508552 C 18.49553175 15.55370771 24.62889839 H 18.56901385 16.01712604 29.42819778 H 19.93713153 14.58207226 30.92048972 O 17.82956725 17.01997636 27.57259163 C 21.41154821 19.56229140 25.48752992 C 20.78252132 20.72229234 25.92102652 C 19.64849316 20.62796693 26.73024778 C 19.13557962 19.37517101 27.06253834 C 19.09076333 16.84072126 26.90232447 C 20.93841590 18.28497559 25.84990311 C 19.74975907 18.20462449 26.61276438 H 17.15369805 17.07884056 26.87914684 H 21.17769991 21.69694921 25.63534012 H 19.14859102 21.52875978 27.08589330 H 18.23438993 19.29329039 27.66626994 C 21.53626258 14.35356921 29.48283879 C 21.99418427 14.70563336 28.22018190 C 21.87577895 15.96145849 26.12171285 C 21.26068588 15.56863361 27.38066958 H 22.13115282 13.69486112 30.11527533 H 22.95701280 14.33404243 27.86668230 H 22.62225134 15.26285845 25.73652909 C 21.73484796 17.13318934 25.45659591 H 22.31263281 19.62751148 24.87594600 H 22.37761626 17.28853946 24.58698888 NAME = C14H14Si2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H14Si2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H,15-16H3 # SMILES : [SiH3]c1c2ccccc2c(c2c1cccc2)[SiH3] # Smarts: Unknown # Reference code: ZUZBUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.09850550 29.78142269 32.10164561 H 21.10498261 30.63052219 31.59741706 H 23.18638611 29.96683160 32.66923161 C 24.47816921 33.91947615 27.10128737 C 23.28583447 34.18233710 27.81999947 C 22.97213102 33.43803850 28.92825999 C 23.81508906 32.38437230 29.40102119 H 24.72687205 34.51133729 26.22071618 H 22.61686094 34.97749579 27.49136999 H 22.05319946 33.65281532 29.46827842 Si 21.93215210 31.87600785 31.58174360 C 23.49612175 31.61312888 30.54483724 H 22.29597156 32.20720869 32.99366965 H 21.06357157 32.97727665 31.07895776 Si 27.48428223 30.82399216 28.03668545 C 25.92031258 31.08687112 29.07359181 H 27.12046279 30.49279131 26.62475941 H 28.35286277 29.72272337 28.53947131 C 24.93826511 28.78052384 32.51714167 C 26.13059986 28.51766289 31.79842958 C 26.44430331 29.26196150 30.69016906 C 25.60134527 30.31562770 30.21740786 H 24.68956227 28.18866270 33.39771286 H 26.79957339 27.72250421 32.12705905 H 27.36323487 29.04718468 30.15015063 C 25.03632514 32.11511442 28.66465226 C 25.31792882 32.91857730 27.51678344 H 28.31145171 32.06947783 28.02101199 H 26.23004821 32.73316839 26.94919742 NAME = C18H17BrN2O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H17BrN2O2/c1-20-18(23)17(22)15-11-21(10-12-5-3-2-4-6-12)16-8-7-13(19)9-14(15)16/h2-9,11,17,22H,10H2,1H3,(H,20,23)/t17-/m0/s1 # SMILES : CNC(=O)[C@H](c1cn(c2c1cc(Br)cc2)Cc1ccccc1)O # Smarts: Unknown # Reference code: UDUSOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.89593187 35.87248234 33.96529966 C 33.74139928 36.57304632 32.10145050 C 33.84166133 37.57047582 31.14421862 C 32.17815847 37.83756774 33.45411811 H 31.56118359 37.93691411 34.34620340 C 33.09298447 38.74424154 31.34592544 C 32.26243407 38.85399722 32.49851938 C 32.95111533 39.97378436 30.61439507 C 32.06379569 40.75350925 31.32272707 H 31.71081054 41.75609791 31.11034646 C 30.75006799 40.62307046 33.46623242 H 29.92089890 39.91794031 33.63446590 H 30.30174998 41.53569400 33.04661947 C 31.42460071 40.93739428 34.78952775 C 32.76222397 41.34262119 34.84524189 H 33.34805821 41.40033552 33.92741705 C 33.35380635 41.65440116 36.06929280 C 30.69300612 40.84177023 35.97803173 H 29.65302102 40.51044303 35.94614580 C 33.62010424 40.36977216 29.33212664 C 33.18651771 39.42590467 28.17970653 C 31.50871321 39.11533634 26.39796892 H 32.10417270 38.20761330 26.25142886 H 31.48430367 39.68397853 25.45814385 H 30.48188661 38.82481583 26.66353115 H 31.74969614 40.78079664 27.73577519 N 31.63737401 40.08567524 32.45397628 N 32.13048336 39.88156898 27.45814896 O 33.28962724 41.74513900 29.07251190 O 33.76428839 38.35912010 27.98527558 C 32.61559891 41.56641577 37.25107844 H 33.08063976 41.80624336 38.20700415 C 31.28181580 41.15848393 37.20270228 H 30.70054115 41.07638311 38.12112835 Br 34.74682432 34.96181025 31.86949646 H 34.45531251 37.44538174 30.25480502 H 34.39882714 41.96257344 36.10018271 H 34.71231949 40.24023580 29.42126917 H 33.90648784 42.07138395 28.40003817 NAME = C22H23NO(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H23NO/c1-4-16(2)24-21-15-8-7-13-20(21)22(23-3)19-14-9-11-17-10-5-6-12-18(17)19/h5-16H,4H2,1-3H3/b23-22-/t16-/m1/s1 # SMILES : CC[C@H](Oc1ccccc1/C(=N\C)/c1cccc2c1cccc2)C # Smarts: Unknown # Reference code: UFUVUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.00142262 24.85113643 30.60146171 C 17.93236899 26.63701378 29.41068798 H 17.95109025 26.10206611 28.46105551 C 17.87534910 28.04912412 29.42399666 H 17.84520111 28.59664591 28.48175635 C 17.85460876 28.74049111 30.61602610 H 17.82066266 29.82629392 30.61983297 C 14.10553408 28.33511811 30.85225434 H 15.03296420 27.75606292 30.72804955 H 13.27422801 27.64832860 30.63012950 C 14.09162809 29.51324802 29.88065894 H 14.16112692 29.16284113 28.84260963 H 14.94005596 30.18322298 30.06586124 H 13.16810241 30.10349298 29.97359622 O 15.09722320 29.62645472 32.57485835 N 18.48235695 30.96349473 32.61008485 C 17.75134044 27.98030003 34.29054703 H 17.64661644 28.49531984 35.24557575 C 17.84617472 26.57375509 34.27085838 H 17.84010556 26.02075739 35.21006091 C 17.92930073 25.90595763 33.06990882 H 17.98425784 24.81660517 33.04171007 C 17.93175655 26.62142426 31.84500240 C 17.88119426 28.05762896 31.86018900 C 17.78609446 28.72661184 33.12396248 C 17.65149510 30.21199650 33.23472197 C 16.52000443 30.67378529 34.10263989 C 14.13210100 30.63672261 34.58681201 H 13.11636600 30.34256330 34.32904854 C 15.20583631 30.28927823 33.75818850 C 13.98395271 28.73434470 32.32156294 H 13.04218752 29.29493016 32.46422018 C 14.03911353 27.53104244 33.25613917 H 14.00496823 27.83167134 34.31077689 H 14.96551975 26.96596123 33.09064123 H 13.18525910 26.86694412 33.06614902 C 18.35793555 32.40629171 32.64206734 H 18.47962686 32.78402421 31.61630940 H 19.19286629 32.82655855 33.22386848 H 17.41235166 32.78988396 33.05981122 C 16.72559204 31.42086942 35.26611967 H 17.74320792 31.70626463 35.53502107 C 15.65794821 31.77106735 36.09403200 H 15.83498453 32.34189646 37.00452377 C 14.36622184 31.37434521 35.74848344 H 13.52393565 31.64162889 36.38688527 NAME = C15H21NO4S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H21NO4S/c1-10-5-7-13(8-6-10)21(18,19)16-12(3)14(17)9-11(2)15(16)20-4/h5-8,11-12,15H,9H2,1-4H3/t11-,12-,15+/m0/s1 # SMILES : CO[C@@H]1[C@@H](C)CC(=O)[C@@H](N1S(=O)(=O)c1ccc(cc1)C)C # Smarts: Unknown # Reference code: UGAYOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.01675022 21.89005178 24.89047325 C 23.69101669 19.95791287 23.74669164 H 22.91759549 19.18087802 23.75593351 H 23.72083589 20.42220258 22.75272093 C 22.20179201 19.92499271 26.76777083 C 20.99734852 20.85744953 26.56847485 C 20.83959789 21.18786891 25.07339949 C 22.10666739 21.76452313 24.48870882 C 23.41625857 21.03313324 24.81410709 C 22.74940101 17.61446063 26.46381443 C 21.09629033 22.12578042 27.41886372 H 22.40461275 19.78425398 27.84156301 H 20.62114978 20.25752813 24.52358152 H 24.20613813 21.78888747 24.74758487 H 21.21902466 21.88846837 28.48354628 H 24.66344162 19.49330313 23.94702527 H 22.84718141 17.45495763 27.54958308 H 23.75141029 17.80162266 26.04838733 H 22.32350419 16.72013847 25.99646223 N 23.42538634 20.48495617 26.19010572 S 24.80746552 20.65755473 27.10966803 O 22.12048318 22.72931196 23.74471433 O 21.84759512 18.68146487 26.17644847 O 24.75935629 19.64296384 28.14374575 O 25.91280487 20.74469554 26.17702422 C 24.64691930 22.24053431 27.91348104 C 24.16546657 22.30109595 29.22181748 C 23.95826866 23.54356677 29.81753337 C 24.22176118 24.73417600 29.12761022 C 24.71959560 24.64567928 27.81800569 C 24.94001629 23.41371842 27.21051843 C 24.00907505 26.07352488 29.77868289 H 21.94237913 22.76046168 27.12210536 H 20.18300696 22.72534819 27.30988360 H 23.96046485 21.37866567 29.76229434 H 23.58331175 23.58843249 30.84104771 H 24.94345658 25.55924210 27.26532709 H 25.34541800 23.36082017 26.20155383 H 23.37779973 25.99208289 30.67164485 H 24.96829223 26.51398162 30.08966504 H 23.53700531 26.78461138 29.08787686 NAME = C22H16Br2Se2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H16Br2Se2/c23-13-19-9-15-5-1-3-7-17(15)11-21(19)25-26-22-12-18-8-4-2-6-16(18)10-20(22)14-24/h1-12H,13-14H2 # SMILES : BrCc1cc2ccccc2cc1[Se][Se]c1cc2ccccc2cc1CBr # Smarts: Unknown # Reference code: UGOHED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Se 16.07297592 22.34847619 24.98523278 Br 16.91823438 21.78103029 29.29617784 C 16.62137772 25.06532469 25.51468651 C 16.19620363 23.89999041 26.12715139 C 15.94030525 23.87652604 27.53467416 C 16.13303390 25.04307882 28.25590216 C 16.84493261 26.25235245 26.25022559 C 16.59930175 26.23848727 27.66133864 C 15.46827680 22.64931898 28.23468640 H 18.49323446 22.10345759 22.72113965 H 16.83323351 25.06060541 24.44568459 H 15.94771909 25.03532931 29.33228626 H 15.13494607 21.87556093 27.53955961 H 14.69776077 22.86476978 28.97906800 C 17.35193701 27.43015795 25.64683665 C 16.85396605 27.41457868 28.41223039 C 17.34616630 28.54560563 27.79690220 H 16.66412690 27.40685028 29.48641909 H 17.54665728 29.44135311 28.38460519 Br 20.86459799 21.42917647 22.32759163 C 19.48574180 23.77051962 26.32829960 C 19.24408398 23.02129898 25.19349529 C 19.62550758 23.51122278 23.90469668 C 20.22015559 24.75794566 23.82502636 C 21.02229453 26.85832483 24.88373963 C 21.20060895 27.62106812 26.01900020 C 20.27925595 25.85892014 27.40126948 C 20.08916158 25.05009607 26.25404856 C 20.45599334 25.56159278 24.96786614 C 19.38733533 22.72822184 22.66387914 H 19.16100225 23.39434427 27.29878619 H 20.51979630 25.14112134 22.84708802 H 21.31076857 27.24656459 23.90583988 H 21.63231758 28.61890302 25.94185165 H 19.37060458 23.35799922 21.77152413 C 20.82093898 27.12113012 27.28554159 C 17.60151902 28.55240378 26.40554440 H 20.95257553 27.74134570 28.17165174 H 19.97430625 25.47113130 28.37363179 H 18.00558695 29.44896976 25.93641800 H 17.55994288 27.42547456 24.57658297 NAME = C8H12I2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H12I2/c1-5(2)7(9)8(10)6(3)4/h1-4H3 # SMILES : IC(=C(C)C)C(=C(C)C)I # Smarts: Unknown # Reference code: REMWEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.20345849 27.52491123 31.57477800 H 20.79219035 28.53879407 31.69549950 H 21.59962524 27.22870844 32.55911370 H 20.38740314 26.84423755 31.31331269 C 22.30197013 27.52680422 30.55743807 C 22.37159841 26.71649438 29.48153955 C 22.40496429 28.53000101 27.14422069 H 22.00871159 28.40344608 26.12515579 H 22.80652422 29.55421138 27.20143430 H 21.57686683 28.44331700 27.85347386 I 24.93619880 25.23305761 28.87110138 H 24.20336392 27.22870845 25.39890878 C 24.59953067 27.52491123 26.38324449 H 25.01079881 28.53879407 26.26252299 H 25.41558601 26.84423754 26.64470979 C 23.50101902 27.52680422 27.40058441 C 23.43139074 26.71649438 28.47648293 C 23.39802487 28.53000101 30.81380179 H 23.79427757 28.40344607 31.83286669 H 22.99646494 29.55421138 30.75658818 H 24.22612232 28.44331700 30.10454862 NAME = C17H20N2O4S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H20N2O4S/c1-3-23-16(20)17(11-18)9-14-8-13(17)10-19(14)24(21,22)15-6-4-12(2)5-7-15/h4-7,13-14H,3,8-10H2,1-2H3/t13-,14-,17-/m0/s1 # SMILES : CCOC(=O)[C@]1(C#N)C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: UHISEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.60179092 36.29034830 34.03490721 H 31.65657870 35.23505987 33.76344458 C 30.35612176 36.93188200 34.05807741 C 29.09604292 36.19331565 33.69714071 H 29.21980176 35.10863064 33.80236330 H 28.25192167 36.50603291 34.32549420 H 31.91560993 37.88315960 37.45429013 H 31.75449684 38.65428464 39.06396447 C 30.31826858 38.29525641 34.39078429 H 29.36106413 38.81901462 34.39892869 C 31.47981677 38.99546165 34.70199142 H 31.44375364 40.05723656 34.94047268 C 34.55190886 37.63949381 37.43367840 H 35.62651555 37.50944279 37.60801314 H 34.20723098 36.83128885 36.77076891 C 33.70936237 37.65309775 38.72166604 H 33.57810113 36.66130179 39.16483933 H 33.42707372 36.11997811 43.13299649 H 32.37774791 37.56994207 43.04127304 C 32.77568592 36.97671343 34.34254237 H 33.74314871 36.47934187 34.29465093 S 34.18592174 39.18401677 35.21468687 O 32.78059332 39.36886763 41.50455452 O 33.99046850 37.45707816 41.72286646 O 33.97894241 40.59950168 34.99323941 O 35.32442349 38.46941691 34.67909070 N 36.90281231 38.35292793 40.09528481 N 34.26879118 38.98458679 36.86431976 C 33.25739092 39.61716259 37.75434664 H 32.72885547 40.42264032 37.23865748 C 34.33083374 38.70051708 39.72992157 C 34.01080798 40.06381844 39.01855330 H 33.37393170 40.66724446 39.67657782 H 34.91962592 40.62104778 38.77415725 C 32.45144882 38.40769095 38.25425687 C 35.75948956 38.49642968 39.93955987 C 33.60492367 38.58080678 41.09424188 C 33.41485103 37.21214950 43.04202452 C 34.24174237 37.87749009 44.12513239 H 33.84127413 37.60458405 45.11098711 H 34.20676214 38.97003834 44.03562561 H 35.28782637 37.55073465 44.07629766 C 32.71037076 38.32999741 34.68598331 NAME = C7H12N2O2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10) # SMILES : N#CCNC(=O)OC(C)(C)C # Smarts: Unknown # Reference code: RENCAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.02674335 21.64271452 19.16985457 H 16.12744366 21.13310799 18.20644789 H 15.02073934 21.44728016 19.56484163 H 16.75537530 21.21996855 19.87390857 C 15.29805499 23.77860103 17.99266233 H 14.25857358 23.68257186 18.33387737 H 15.39134794 23.28598698 17.01962740 H 15.51798592 24.84779420 17.87396283 C 16.08816384 23.84885669 20.38284928 H 16.28121813 24.92510030 20.28887895 H 15.07001931 23.71202491 20.76866389 H 16.79368905 23.43096083 21.11212823 N 22.07085262 21.17164671 17.28916061 C 21.30404350 21.93926498 16.87386313 C 20.34446920 22.93950448 16.38483146 H 20.90392758 23.75416477 15.90091204 H 19.69713832 22.47648374 15.62578482 N 19.47503261 23.44939575 17.42089558 H 19.88217891 23.87087787 18.24768854 C 18.17523129 22.99230497 17.51749926 O 17.64648995 23.44112179 18.68007358 O 17.62685973 22.32062300 16.65950216 NAME = C14H10BrN3S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H10BrN3S/c15-13-7-6-11(19-13)9-16-18-14-8-5-10-3-1-2-4-12(10)17-14/h1-9H,(H,17,18)/b16-9- # SMILES : Brc1ccc(s1)[CH][N][N]c1ccc2c(=C[CH]C=C2)[nH]1 # Smarts: Unknown # Reference code: RENDUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 56.16580372 56.44367163 58.34828677 N 56.95792030 55.67613840 57.54111854 N 56.60384092 54.06933791 59.23235272 C 57.15396542 54.46253093 58.03568527 C 56.76775280 52.82955702 59.80254958 H 56.04419435 54.80260212 59.67548151 C 57.14232624 50.28275708 60.91187864 C 56.36190079 51.24149175 61.57597539 C 56.17223630 52.50526005 61.03177894 H 57.28308651 49.29566938 61.34959356 H 55.89694943 50.99579303 62.53040366 H 55.56528509 53.24863274 61.54961273 C 56.82225423 59.88316689 55.04114259 C 56.21001477 59.53955988 56.26340049 C 56.46938675 58.23741009 56.68253939 C 55.96637555 57.65006678 57.88967656 H 56.73882582 60.85005335 54.55209865 H 55.58699269 60.22116581 56.84069381 H 55.33450581 58.29075962 58.51045994 C 57.95485388 53.49767764 57.34041667 C 58.14742140 52.25566093 57.86235297 C 57.56122458 51.86973925 59.11718336 C 57.73283542 50.59935137 59.69613424 H 58.38949909 53.80899872 56.39317493 H 58.75744827 51.52567719 57.32856402 H 58.34173990 49.86281292 59.17022322 Br 58.53566337 58.81476026 52.93626258 C 57.54917159 58.82538824 54.53855656 NAME = C14H19O5P2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H19O5P2S/c1-16-20(15,17-2)12-9-5-7-11-8-6-10-13(14(11)12)21(22,18-3)19-4/h5-10,21H,1-4H3 # SMILES : COP(c1cccc2c1c(ccc2)P(=O)(OC)OC)(OC)[S] # Smarts: Unknown # Reference code: ULIKIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.16787357 22.74394219 30.93852650 H 30.09052414 22.69568187 30.77529564 C 31.96485372 21.65669772 30.49789818 C 31.33430546 20.55361727 29.86839338 H 30.24508936 20.54746262 29.80754194 C 32.07478003 19.53399417 29.32329500 H 31.59219369 18.68102907 28.84757320 C 33.47562204 19.66316158 29.28394206 H 34.03929977 18.95738496 28.67567443 C 34.14982221 20.70860906 29.90620703 C 33.40053861 21.68271318 30.65930428 H 34.10004144 21.25369376 26.88834199 O 34.80001112 22.34958675 34.01733926 C 33.11558269 23.79836059 31.84432546 H 33.55359329 24.61830164 32.41537584 C 31.74569900 23.84116584 31.52875209 H 31.14888454 24.70714421 31.81248260 H 33.35725557 23.63261698 34.80508238 P 35.42736024 22.69997726 32.54582627 P 35.86842516 20.96569000 29.32569350 O 36.37152548 22.34237725 29.48073180 O 36.04958838 21.25038060 32.25340538 C 37.37950015 20.95551141 32.73057212 H 38.11907353 21.51002935 32.14117462 H 37.51726017 19.87986134 32.58913091 O 36.85901415 19.85892264 29.92592726 C 36.56812034 18.45778075 30.00334403 H 35.70794217 18.27084200 30.66182565 H 37.45895609 17.98346380 30.42938046 H 36.37842834 18.03674928 29.00606755 O 35.80876316 20.43692132 27.79259569 C 35.19641075 21.27919655 26.79763950 H 35.49089523 20.87376768 25.82411521 H 35.55277637 22.31245206 26.89582604 H 37.47460350 21.20796953 33.79450255 S 36.55674060 24.26480735 32.52923567 C 34.41229828 23.35948048 34.95612137 H 35.05049894 24.24893737 34.85522942 H 34.53353685 22.92574537 35.95532028 NAME = C16H20N2O2(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H20N2O2/c1-11(12-9-7-6-8-10-12)13-17(4)14(19)16(2,3)15(20)18(13)5/h6-10H,1-5H3 # SMILES : CN1C(=C(c2ccccc2)C)N(C)C(=O)C(C1=O)(C)C # Smarts: Unknown # Reference code: UMIMEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.70165826 25.15263084 25.22150299 H 16.45751755 25.69302054 26.90213754 H 16.92157268 24.57868939 24.72201918 C 20.77028835 27.45126319 27.17263772 C 19.72140774 26.62736626 26.51823547 C 18.44274469 26.50477691 27.08594188 C 18.96514777 25.27539394 24.64054956 C 19.96194289 26.01226900 25.27889660 H 19.17654675 24.79420264 23.68551934 H 20.94622829 26.09982574 24.81727258 O 19.96008377 25.51515196 31.30931027 N 20.69842659 26.15354255 29.24992063 C 21.18403051 27.21618213 28.44313520 C 20.38534921 26.39668330 30.57129774 C 20.61400015 27.85025938 31.03386962 C 20.60790867 24.77603722 28.76351086 C 20.68237838 27.89811770 32.56080946 H 21.26204289 24.66240321 27.89431765 H 20.93039795 24.11153345 29.57293125 H 19.58429145 24.50116408 28.47874499 H 21.49693049 27.27286735 32.94335353 H 19.74276617 27.52947738 32.98658211 H 23.64550851 27.59420991 27.72238630 H 18.23324425 26.98725779 28.04055212 C 21.29504650 28.60535788 26.35445893 H 22.13618158 28.32191402 25.70204095 H 21.63185162 29.43268127 26.98882464 H 20.49817300 28.97992374 25.70011304 O 22.76718957 28.99975338 31.07596278 N 22.13951917 28.03032985 29.11192430 C 21.93884473 28.36035584 30.43798751 C 19.44598582 28.73981745 30.53160759 C 23.45980919 28.29923950 28.53840333 H 19.58816212 29.76620104 30.89350528 H 18.49715805 28.35998625 30.93216505 H 19.37417514 28.77050686 29.43708189 H 20.85917542 28.92693302 32.89308886 H 23.55017599 29.32609692 28.15978163 H 24.21019798 28.16632622 29.32657479 NAME = C9H8N2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H # SMILES : c1ccc(cn1)c1ccc[nH]1 # Smarts: Unknown # Reference code: GADSAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.95141559 25.92126837 23.35516946 C 17.21198137 26.18885502 24.11396810 C 17.31783564 25.63864940 25.40966488 C 16.35222109 26.05293276 26.34356804 H 16.34650163 25.64775179 27.35686563 C 15.37005720 26.96039189 25.95964008 H 14.61030956 27.29252052 26.66688060 C 15.35911598 27.42454811 24.64418547 H 14.59569117 28.12852743 24.30590482 H 20.29829181 23.25968112 27.97188651 C 20.02481663 23.12812077 25.74286342 H 20.74034878 22.37780419 25.42618583 C 18.37820373 24.69693481 25.73165031 N 18.81373164 24.48185664 27.02613592 H 18.50699775 25.01232308 27.83058053 C 19.81553755 23.54612019 27.04513752 C 19.12797841 23.84970359 24.91762909 H 19.00906436 23.74043092 23.84540863 NAME = C5H12O2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2 # SMILES : OCCCCCO # Smarts: Unknown # Reference code: QATTOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.35258956 38.91623378 32.05308171 H 30.58230606 40.20812907 32.01895428 C 29.63924077 39.95273484 34.62552125 H 29.51566354 38.85625825 34.61322261 H 30.72413400 40.13569218 34.58034575 C 29.80966979 39.94758144 37.18451999 H 29.77368140 38.84816194 37.18670625 O 28.79608615 40.64959127 31.01222500 H 29.14233235 40.29973186 30.17818760 C 28.95580838 40.56196486 33.39943581 H 27.87008331 40.37767910 33.43562721 H 29.08522570 41.65615250 33.39876524 O 31.20515840 40.26972812 37.23745231 H 31.28437576 41.23368091 37.30808658 C 29.09758398 40.49698889 35.94950526 H 28.02308505 40.26370966 36.04165312 H 29.16535383 41.59972729 35.95579250 H 29.29648001 40.29306574 38.10001092 NAME = C3H10N2:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 # SMILES : NCCCN # Smarts: Unknown # Reference code: QATVUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.68219833 25.80649876 24.19532298 H 22.62450884 24.79126340 24.28938439 C 23.95379286 26.29652167 24.73816161 H 23.95297924 27.39432353 24.64359938 H 23.95329895 26.08976613 25.82045350 H 27.85139112 26.00326472 23.19490484 H 25.23800000 25.94426167 23.02816794 N 27.79380167 25.80649876 24.19532298 H 27.85149116 24.79126340 24.28938439 C 26.52220714 26.29652167 24.73816161 H 26.52302076 27.39432353 24.64359938 H 26.52270105 26.08976613 25.82045350 C 25.23800000 25.73171939 24.11169032 H 25.23800000 24.63204882 24.21137945 NAME = C21H18O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H18O2/c1-21(16-11-10-14-6-2-3-7-15(14)12-16)13-18(21)20(23)17-8-4-5-9-19(17)22/h2-12,18,22H,13H2,1H3/t18-,21-/m1/s1 # SMILES : Oc1ccccc1C(=O)[C@H]1C[C@]1(C)c1ccc2c(c1)cccc2 # Smarts: Unknown # Reference code: UPENIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.15832439 49.43266933 47.11982616 H 44.51052231 50.21503287 47.51594183 C 44.87300531 48.12647048 47.43789521 H 44.01637014 47.89644459 48.07346704 C 45.67252923 47.06011653 46.95214331 C 45.41120085 45.70183076 47.26036948 H 44.55915167 45.46069614 47.89797186 C 46.21814443 44.69936707 46.76420007 H 46.00826784 43.65786960 47.00727576 C 45.47845294 52.23798546 46.01209241 H 45.57938323 53.08479475 45.33473613 H 44.45578839 51.90862340 46.18603302 H 46.09622981 51.71753826 48.07749814 C 47.32092799 45.01698203 45.93769848 H 47.95213831 44.21708598 45.55062157 C 47.59920299 46.32970449 45.62053339 H 48.44998546 46.57489393 44.98278205 C 46.78874168 47.38419922 46.11523973 C 47.05359882 48.74316330 45.80820641 H 47.90992712 48.95666913 45.16983034 H 47.49302196 50.98690565 44.02021662 C 46.58112569 51.20433515 45.96515401 C 46.43455068 52.19768506 47.16148169 C 47.46046761 53.25523255 47.35359761 C 48.49398314 53.05848797 48.37163958 C 49.42845360 54.10868483 48.62111780 C 50.41743576 53.93991839 49.60579769 H 51.11142532 54.75978976 49.78583638 C 50.50139285 52.74834203 50.30896822 H 51.27778291 52.62875096 51.06526260 C 49.60944957 51.69274661 50.05415458 H 49.69630119 50.75524362 50.60087090 C 48.62067256 51.85482261 49.09853239 H 47.93853804 51.03160321 48.88883976 C 47.71214227 51.45652707 44.98910994 H 48.66793353 51.05737648 45.35647131 H 47.84507030 52.52963292 44.81451794 O 47.45133643 54.28421538 46.63778051 O 49.39055910 55.25724432 47.93594580 H 48.63762209 55.13488678 47.26795026 NAME = C17H20ClN3O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H20ClN3O2/c1-21-8-7-17(22-2)14(10-21)15(13(9-19)16(20)23-17)11-3-5-12(18)6-4-11/h3-6,14-15H,7-8,10,20H2,1-2H3/t14-,15+,17+/m0/s1 # SMILES : N#CC1=C(N)O[C@]2([C@H]([C@@H]1c1ccc(cc1)Cl)CN(CC2)C)OC # Smarts: Unknown # Reference code: UPUNUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 30.44700211 30.05039813 36.08118028 O 30.68824713 37.64976241 31.80279245 O 28.51584250 36.92342053 31.28821313 N 31.91152926 34.77352240 30.14779052 N 26.70290352 37.25588421 32.56766850 C 30.26991912 35.32868023 31.89620886 C 30.05965316 34.11837843 34.09702460 C 30.21485441 36.49094347 29.67609595 C 28.61013010 36.12427848 33.56141645 C 29.94368410 36.63546774 31.17038674 C 27.97588152 36.75912774 32.52114335 C 29.96829591 35.46462306 33.40157969 C 29.08546269 33.13019030 33.90518740 C 31.65240688 36.02654484 29.44503254 C 29.19706238 31.88041054 34.50833553 C 31.70594224 34.90234338 31.58836855 C 30.58430428 38.96764531 31.26361936 C 33.22908493 34.24203315 29.83943900 H 26.27049042 37.31135481 33.48370057 H 26.49215505 38.01251577 31.92791813 H 29.59736326 34.56696510 31.47169946 H 29.51440761 35.74652306 29.27554684 H 30.01966224 37.43691799 29.15361139 H 30.73765651 36.11982836 33.84329253 H 28.21320160 33.34432598 33.28596129 H 32.36283301 36.82643959 29.75675789 H 31.81433729 35.85818346 28.37098462 H 31.89896107 33.92461954 32.05085931 H 32.41325944 35.62866148 32.04750192 H 31.13780215 39.07274556 30.31727047 H 33.35991505 33.27045949 30.33363442 H 34.05777531 34.90809040 30.16652642 H 33.32317785 34.08980920 28.75589822 H 31.03406025 39.63026457 32.01031548 H 29.53605307 39.26174939 31.10851355 C 30.29967478 31.61186233 35.32067267 N 27.39911469 36.15023354 35.83944905 C 31.14807817 33.82476862 34.92427621 C 31.27888678 32.57890071 35.53791074 C 27.96326904 36.12679950 34.81370399 H 31.91017509 34.58620150 35.09708616 H 32.12765454 32.36053256 36.18333812 NAME = C8H12N2O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H12N2O3/c1-4-8(13)10-3-5(11)2-6(10)7(12)9-4/h4-6,11H,2-3H2,1H3,(H,9,12)/t4-,5+,6-/m1/s1 # SMILES : O[C@H]1C[C@H]2N(C1)C(=O)[C@H](NC2=O)C # Smarts: Unknown # Reference code: REQHUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.52228310 19.65950579 19.36505496 H 8.23893796 19.58107034 18.30689743 C 8.40511288 18.29961420 20.05642884 H 7.51198118 17.74319951 19.72874626 C 9.69602974 17.57135148 19.64830587 H 9.55582296 16.96940769 18.73631509 N 10.64496147 18.65684615 19.39941021 O 12.45089632 17.32219323 19.01814740 H 10.06555995 16.89647419 20.43406539 O 8.34677816 18.55542139 21.46668699 H 8.37268085 17.70537338 21.93245745 C 10.55082894 20.93997739 18.42145795 C 10.01434601 19.98157497 19.48163530 H 7.88540872 20.41372664 19.83607906 N 11.85595328 20.71443340 18.10415561 H 12.27052041 21.36287052 17.44053902 O 9.86804210 21.82854876 17.92233664 H 10.21924035 20.43893159 20.46912436 C 12.72479872 19.73171082 18.75535362 C 13.94294810 19.44324664 17.88994556 H 13.63974179 19.06049135 16.90703339 H 14.56552509 18.68170200 18.37007826 H 13.06989567 20.12655729 19.73245739 H 14.54329144 20.35255279 17.75099767 NAME = C17H20N2O2(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H20N2O2/c1-10-14-13(19-18-10)9-17(3,21)16(11(2)20)15(14)12-7-5-4-6-8-12/h4-8,15-16,21H,9H2,1-3H3,(H,18,19)/t15-,16+,17-/m0/s1 # SMILES : CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)[nH]nc2C[C@]1(C)O # Smarts: Unknown # Reference code: URAVUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 70.06918329 56.07499765 53.64911982 C 68.60989736 56.04185117 53.28913470 H 68.17262121 55.11739586 53.69957940 C 68.37663486 56.03460772 51.78796343 C 67.99659290 55.96766835 48.99882026 H 67.84938958 55.94407343 47.91924016 C 67.55732990 54.90812463 49.79165080 H 67.06651663 54.04859702 49.33469388 C 67.74822914 54.94557549 51.17450694 H 67.41512660 54.10755306 51.79001510 C 65.55433587 56.06701754 53.99709774 H 64.49813718 56.35196783 54.03556234 H 65.86742405 55.56912792 54.92334449 H 65.68821180 55.34637356 53.17623925 H 68.29301249 55.99990837 56.96726142 O 65.89154007 58.32283904 53.29645942 C 67.90428598 57.24294513 53.98402766 H 68.28555041 58.17531290 53.54220216 C 68.25638856 57.31722098 55.50441831 C 69.75911989 57.64173821 55.65198376 H 69.91865862 58.70974944 55.43115765 H 70.05799688 57.50211641 56.70364971 C 68.81656458 57.09174334 50.97905383 H 69.32413547 57.94350303 51.43349546 C 68.62781089 57.06053775 49.59893908 H 68.97465720 57.89337901 48.98697863 C 66.39355686 57.29339458 53.71963962 C 67.41881950 58.37526777 56.22970451 H 66.36136379 58.08609726 56.25906288 H 67.48966780 59.35375835 55.73679012 H 67.77078858 58.48974559 57.26563583 N 72.22840572 55.80803845 53.85255608 H 73.19461362 55.53140431 53.73000906 C 71.16881222 55.43766848 53.07920963 C 71.31433044 54.53361959 51.90189464 H 72.34164531 54.15515059 51.81736341 H 71.06280196 55.05082325 50.96558270 H 70.64303543 53.66813021 51.97902267 N 71.90989318 56.62976686 54.87835189 C 70.58864323 56.79177097 54.74892764 NAME = C16H20O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H20O4/c1-18-16(17)13-6-7-14(19-9-11-2-3-11)15(8-13)20-10-12-4-5-12/h6-8,11-12H,2-5,9-10H2,1H3 # SMILES : COC(=O)c1ccc(c(c1)OCC1CC1)OCC1CC1 # Smarts: Unknown # Reference code: URAWEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.77434477 28.07503945 38.93639506 C 37.91373032 29.00835485 40.11195946 H 38.84886320 30.32255194 37.87656052 H 37.24198790 28.43690031 38.05716517 H 37.64656264 27.01134332 39.12705681 H 37.87776737 28.58841397 41.11513941 H 37.48450869 30.00598072 40.02791125 H 40.25306979 29.27703656 37.52022984 O 40.51490909 30.60789600 39.09991068 C 39.66767694 29.73869181 38.33501607 H 39.86501843 28.03391427 39.69278447 O 42.11697477 34.24239362 34.50272444 O 40.71762760 32.45748123 34.41022486 C 41.67809382 32.99097420 36.50398025 C 40.99334787 31.90645026 37.08655544 C 42.50291136 33.79010394 37.29508379 C 41.55349514 33.31935836 35.06516081 C 40.55657982 32.72607142 33.00733613 H 40.35427684 31.29359025 36.45815246 H 43.02696142 34.62560101 36.83465888 H 41.51987300 32.66214145 32.48539870 H 40.13574292 33.72708439 32.84815772 H 39.86953856 31.95840655 32.63929330 O 42.04785184 32.09798165 40.55161111 C 41.13293680 31.62576598 38.44083734 C 41.97654827 32.44500286 39.24315165 C 42.65073384 33.51911689 38.65497784 C 42.89687433 32.87527468 41.41203324 C 42.82115551 32.29440731 42.79126744 C 41.66989973 32.65600129 43.69463381 C 43.04602304 33.20188776 43.97770856 H 43.29756417 34.15300791 39.25702079 H 42.55949052 33.92717605 41.41614887 H 43.93126177 32.84851312 41.02748582 H 43.20635991 31.27748575 42.87440295 H 40.91816207 33.33936596 43.30167189 H 41.27337218 31.88263432 44.34927502 H 43.60156371 32.80346485 44.82427398 H 43.22593322 34.25921201 43.78515570 NAME = C22H20OS:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H20OS/c1-4-10-18(11-5-1)22(23-16-21-17-24-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/t21-/m1/s1 # SMILES : S1C[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: UROJER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.12947028 24.09235056 9.79649093 H 15.31580257 22.63764241 10.90445896 C 15.52952709 24.05992292 13.25806110 H 14.45244670 24.14066614 13.49529724 C 14.82742235 24.39615020 16.01008745 C 14.11653870 23.19099748 16.07162574 H 14.62828225 22.25084857 15.87045942 C 12.75478091 23.17750033 16.38095883 H 12.22270157 22.22713964 16.42701706 C 12.07816381 24.37184149 16.62456522 H 11.01625335 24.36208985 16.87017470 C 12.77143052 25.58183177 16.54426525 H 12.25135337 26.52315979 16.72265558 C 14.13028226 25.59207701 16.23715143 H 14.66301664 26.54003850 16.16949793 H 19.55091713 21.35786603 14.22565778 C 18.71208666 20.89622246 16.16145874 H 19.33503602 20.01571631 16.31807748 H 17.69257344 20.71917690 18.05765856 S 17.30956673 24.12336887 11.00720461 O 16.29874405 24.85512543 14.15327147 C 15.76285274 24.58335902 11.86881391 H 15.49266775 25.63238582 11.72814788 H 15.81327120 22.99429487 13.31531751 C 16.28973938 24.46606950 15.54740450 C 17.09403635 23.16613502 15.75277265 C 18.03515764 22.77478833 14.79306918 H 18.14716155 23.36130462 13.88256908 C 18.83110679 21.64642530 14.99184789 C 17.79095127 21.28924658 17.13361959 C 16.99107016 22.41308258 16.93110707 H 16.28256068 22.70412669 17.70575755 C 17.07337338 25.57375937 16.27115355 C 16.98530883 25.71774779 17.66192277 H 16.31186849 25.07997868 18.23398098 C 17.73940838 26.68237797 18.32696493 C 18.59752151 27.51994209 17.61158480 H 19.18696473 28.27560043 18.13070405 C 18.69145145 27.38062789 16.22733648 H 19.35672836 28.02898951 15.65658967 C 17.93719178 26.41328038 15.56052347 H 18.01168643 26.30803430 14.48089461 H 17.65271211 26.78174117 19.40907031 NAME = C14H30Si2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H30Si2/c1-11(2)12(3,4)15(11,9)16(10)13(5,6)14(16,7)8/h1-10H3 # SMILES : CC1(C)C([Si]1(C)[Si]1(C)C(C1(C)C)(C)C)(C)C # Smarts: Unknown # Reference code: URUKAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.01003467 37.44168209 22.18729597 C 26.83916187 37.56790453 23.69559090 H 26.73268073 36.57233456 24.14960348 H 27.68187335 38.06226809 24.19346568 H 25.93048773 38.14335484 23.94533704 C 25.84497134 36.67384963 21.57622676 H 24.89811971 37.22865377 21.69818220 H 25.96081073 36.46210730 20.50682978 H 25.72415752 35.70650046 22.08429534 C 28.92720186 36.18624734 19.88588767 H 29.77407074 36.53411709 19.28069426 H 29.10984334 35.13578010 20.14818494 H 28.02243742 36.23112950 19.26644884 C 27.53953099 38.70282485 21.41524254 C 27.83456006 39.95051041 22.23605515 H 26.90172665 40.42558291 22.58654269 H 28.46115738 39.75919631 23.11537800 H 28.36740222 40.68809777 21.62010708 C 26.85441640 39.06576267 20.10407878 H 27.45651419 39.80480059 19.55678533 H 26.69879222 38.21503273 19.43032943 H 25.86504782 39.51993918 20.28821843 Si 30.56493067 37.23401154 22.89329809 C 32.30336498 37.44168123 22.15453698 C 32.47423765 37.56790471 20.64624204 H 32.58071851 36.57233486 20.19222896 H 31.63152592 38.06226821 20.14836758 H 33.38291147 38.14335509 20.39649505 C 33.46842909 36.67384978 22.76560511 H 34.41528033 37.22865445 22.64364907 H 33.35259001 36.46210746 23.83500207 H 33.58924296 35.70650073 22.25753629 C 30.38619894 36.18624544 24.45594816 H 29.53932906 36.53411561 25.06114040 H 30.20355812 35.13577835 24.19364848 H 31.29096394 36.23112834 25.07538575 C 31.77386901 38.70282393 22.92659027 C 31.47883972 39.95050933 22.10577730 H 32.41167273 40.42558232 21.75528930 H 30.85224201 39.75919538 21.22645470 H 30.94599764 40.68809673 22.72172540 C 32.45898443 39.06576241 24.23775313 H 31.85688674 39.80480045 24.78504656 H 32.61460918 38.21503274 24.91150263 H 33.44835270 39.51993921 24.05361241 NAME = C23H18BrNO2S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C23H18BrNO2S/c1-17-21(16-13-18-11-14-19(24)15-12-18)22-9-5-6-10-23(22)25(17)28(26,27)20-7-3-2-4-8-20/h2-16H,1H3/b16-13- # SMILES : Brc1ccc(cc1)/C=C\c1c2ccccc2n(c1C)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: AHEMUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.96399476 30.48847873 16.57063180 C 30.25220877 30.40608603 14.42797834 H 29.88124995 31.41727172 14.26326026 H 30.63479209 30.03256258 12.33570039 S 30.82228208 27.91476911 17.56265162 O 31.24945366 26.53904769 17.48405449 C 34.01967086 27.47957849 17.26098889 H 33.79462014 27.47327466 16.18348073 H 33.64210293 26.54440658 17.68619861 H 35.10979102 27.51073953 17.36109867 H 31.55717164 26.79291744 15.02831647 Br 34.29450693 29.17024860 11.34572836 N 32.08701876 28.79809886 18.31045045 O 29.61313259 28.27948955 18.26023821 C 30.77385556 30.64769143 19.50772094 H 29.80110031 30.16766711 19.47063536 C 31.90777200 30.04189932 18.96153168 C 30.93730159 31.89187666 20.11631455 C 33.31930433 31.90781338 19.65083650 H 34.29536488 32.39063980 19.70163542 C 33.18009250 30.65853278 19.03063211 C 34.12887827 29.79422181 18.37394854 C 33.45185563 28.67335962 17.94249240 C 30.77482754 28.59230371 15.91504787 C 30.67065280 29.62593792 13.34604838 C 31.14443658 28.33000033 13.55365818 H 31.48061836 27.72934713 12.70976212 C 31.20090639 27.80450952 14.84403451 C 35.56274326 30.05257604 18.25788061 H 36.08085139 30.29739022 19.19042307 C 36.30447908 30.01609317 17.12974485 H 37.38609107 30.13836704 17.23473989 C 35.81794848 29.83093408 15.75468353 C 36.56160257 29.06814732 14.83896370 H 37.49981576 28.61194890 15.15797199 C 36.11743790 28.85965751 13.53342419 H 36.69788407 28.25261691 12.84123998 C 34.92019464 29.44443027 13.12810672 C 34.17488295 30.23789005 13.99981600 H 33.25395021 30.70934903 13.66639587 C 34.62427227 30.42206851 15.30275155 H 34.04218292 31.04577562 15.97920228 H 30.06613771 32.38211181 20.54989092 C 32.19215523 32.51737126 20.19065472 H 32.28094431 33.48825370 20.67748370 NAME = C8H12Si:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H12Si/c1-5-9(6-2,7-3)8-4/h5-8H,1-4H2 # SMILES : C=C[Si](C=C)(C=C)C=C # Smarts: Unknown # Reference code: RESHEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.67620711 38.94984299 36.99745722 H 35.96131587 40.83418474 36.13869370 H 33.46023657 39.45614531 39.43301606 C 34.76867436 37.93354237 40.14550231 C 33.64473727 38.66258968 40.16131298 H 34.88265321 37.15691331 40.91160728 H 32.85678723 38.50389108 40.90206246 C 36.71128923 36.46113741 38.31812940 C 37.02479762 36.17562038 37.04730884 C 36.31132588 40.25331020 36.99602380 Si 36.18003838 38.15447972 38.92855011 H 36.77986627 35.65303820 39.05628591 H 36.97848335 36.93266943 36.26059396 H 37.33889043 35.17669724 36.73370356 H 37.26265105 40.56736914 37.43238721 C 37.61628910 38.97934300 39.81478958 C 38.88957397 38.56801872 39.74863330 H 37.38968751 39.86150848 40.42496067 H 39.69688373 39.08191094 40.27704421 H 39.18015286 37.69457214 39.15967128 NAME = C18H24N2O2(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H24N2O2/c1-13-8-9-20(17(21)22-18(2,3)4)16(10-13)15-7-5-6-14(11-15)12-19/h5-7,11,13,16H,8-10H2,1-4H3/t13-,16+/m0/s1 # SMILES : N#Cc1cccc(c1)[C@H]1C[C@@H](C)CCN1C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: UVIFIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.24727804 34.65562818 27.40766370 H 32.38580599 30.76453376 35.06509156 C 31.64323203 30.77376792 33.03131865 H 30.62564183 30.50768433 33.31580712 C 31.96597798 30.95757511 31.68670185 H 31.19788356 30.82330510 30.92298936 H 35.63794234 26.69430298 32.01544256 C 33.22039601 27.20314949 30.78829621 H 33.25171414 26.18046781 31.18538354 C 35.15942888 26.76519772 29.23597342 H 35.21271274 25.72231830 29.57741179 H 33.69314370 34.69786144 26.37895918 O 34.37133611 29.01704939 29.86935306 O 36.55602343 29.48722729 29.29763162 N 34.95493570 31.13283238 29.45977036 N 35.78108474 31.49254895 35.43111586 C 35.40473681 29.83420602 29.52315796 C 35.86818465 32.18817663 29.03603241 H 36.81848808 31.70294821 28.79246476 H 36.06311778 32.86880520 29.88204560 C 35.30633319 32.97599287 27.84466594 H 35.54996696 32.46022855 26.90568285 H 35.81409500 33.95226618 27.80926858 C 33.77208117 33.18160436 27.94376952 H 33.28660853 32.40745338 27.32474510 C 33.30519293 32.94751455 29.38500522 H 33.80079949 33.65194145 30.07272871 C 33.57974700 31.49482951 29.82059281 H 32.89605601 30.84478041 29.25135493 C 33.34106034 34.54775039 27.40921635 H 33.75783663 35.36024292 28.02326755 C 33.26828538 31.28782473 31.29468995 C 34.24915449 31.43149754 32.27529959 H 35.27674652 31.66147141 31.99790872 C 33.93102482 31.24433083 33.63025482 C 32.61989066 30.91376056 34.01271345 C 34.95016889 31.38123704 34.62206646 C 34.62089611 27.64753887 30.36381662 C 35.55963634 27.69564436 31.57151189 H 36.56344353 28.02651858 31.28547163 H 35.16398113 28.37643648 32.33714337 H 32.82489568 27.86876083 31.56638370 H 32.53279023 27.22114128 29.93265610 H 34.48891607 26.80501030 28.36724848 H 36.15828768 27.08705637 28.92537075 NAME = C20H18ClNO3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H18ClNO3/c1-12(23)10-17(14-6-5-7-15(21)11-14)19-20(25)16-8-3-4-9-18(16)22(19)13(2)24/h3-9,11,17,19H,10H2,1-2H3/t17-,19+/m0/s1 # SMILES : Clc1cccc(c1)[C@@H]([C@H]1N(C(=O)C)c2c(C1=O)cccc2)CC(=O)C # Smarts: Unknown # Reference code: UWESUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.48331985 25.45760052 32.06829553 C 32.35912131 26.24171942 30.26350761 C 31.21253116 26.78145187 29.54279255 C 31.77914169 27.48949174 28.29842952 H 31.27181821 27.11804349 27.39924019 H 32.46413921 27.90495236 25.84286733 C 31.57630631 29.04421973 28.38044124 H 32.05690194 29.45251082 27.48104006 C 32.28512684 29.63050026 29.58769747 C 31.70057850 29.66670772 30.86185536 H 30.68589495 29.30052903 31.01094790 C 32.41607682 30.15301247 31.95500281 C 30.09151102 29.41101210 28.29345443 H 29.49110568 28.87994427 29.04749791 H 29.96579683 30.48460251 28.51395599 C 29.46284652 29.16097299 26.93086789 C 27.96125805 29.31289529 26.85716385 H 27.61523194 30.20114069 27.40295958 H 27.49781796 28.44094859 27.34459154 H 27.63441901 29.35299182 25.81369546 N 33.20254497 27.10723859 28.29230682 O 30.02457938 26.74057169 29.84200878 O 30.12506357 28.84234025 25.95448113 H 31.95152142 30.17227510 32.94060427 C 34.79941206 25.42344800 31.23203040 H 35.76301171 25.10016652 31.62679103 C 33.64022810 25.20097389 31.99483063 H 33.71638103 24.71160321 32.96494508 C 33.52290083 26.46169205 29.49961559 C 34.77033825 26.04642713 29.98467783 H 35.67304608 26.20715551 29.40643020 C 34.08804929 27.26970770 27.22567777 C 33.55284116 27.89058695 25.95205650 H 33.91470687 28.92699438 25.89036236 H 34.00392357 27.34775105 25.11429961 C 33.72459408 30.61141040 31.80670770 C 34.30102147 30.58003136 30.53811923 C 33.59535288 30.10025902 29.43619131 H 34.07598605 30.08751685 28.45886746 Cl 35.93249831 31.14943032 30.31993903 O 35.26039890 26.92516824 27.31554267 H 34.29046068 30.98963636 32.65572157 NAME = C22H19NO3S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H19NO3S/c1-15-10-12-17(13-11-15)27(24,25)23-19-8-4-5-9-21(19)26-22-18-7-3-2-6-16(18)14-20(22)23/h2-13,20,22H,14H2,1H3/t20-,22-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2O[C@H]2[C@H]1Cc1c2cccc1 # Smarts: Unknown # Reference code: UXERIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.44017971 27.24545904 19.88493885 H 11.13564438 28.35861087 18.53501122 H 12.56408998 27.31822078 18.51237170 C 11.38370036 33.10511587 22.93077350 C 12.71260117 28.99423415 19.86554505 H 13.33173848 29.96339302 18.03623400 C 11.93129183 34.79874954 21.51234107 C 11.67996773 35.66697392 20.31732471 C 12.92646937 35.98777173 19.75227880 C 10.49429233 36.18240084 19.80782901 H 9.53509404 35.91973577 20.25358278 C 11.79958543 37.36318360 18.13408347 H 11.83518805 38.02708722 17.27025799 C 12.98935880 36.84234591 18.65538821 C 10.56432766 37.03370308 18.69995034 H 9.64877232 37.44214345 18.27248688 O 10.94623556 33.81943854 21.83493482 C 10.40954138 32.54269327 23.75509142 H 9.36782369 32.64391071 23.45261603 H 10.00118166 31.46609464 25.57347618 H 12.30074336 28.26972973 21.85599803 S 15.03806793 32.33284479 21.96554000 C 13.25379168 34.13224568 21.15132788 H 13.00582670 33.39168809 20.36819063 C 13.38315941 29.98046129 19.12591790 C 12.75939627 32.99732871 23.25769490 H 12.07394093 35.43487343 22.41086319 C 14.11584945 30.98083736 19.75684848 H 14.64723306 31.73582046 19.17989688 C 14.19121994 30.99712190 21.15384432 C 14.04486365 35.27603986 20.48732390 H 14.85103000 34.92244143 19.83798352 H 14.50097567 35.91997346 21.25727448 C 12.80795754 29.03181873 21.26313225 C 13.54111455 30.02098981 21.91428748 H 13.61510004 30.03225665 22.99959634 H 13.94797058 37.09449587 18.20034929 O 15.59891461 31.84863156 23.20560851 O 15.86582879 33.01545265 20.99441399 N 13.78393963 33.45250108 22.34951777 C 10.76943594 31.90402181 24.93727062 C 13.08920351 32.43203071 24.49971239 H 14.13230707 32.40439975 24.79922404 C 12.11146530 31.87827614 25.32152141 H 12.40473142 31.43414038 26.27185313 NAME = C23H23N:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H23N/c1-3-9-19(10-4-1)15-22-18-24(16-20-11-5-2-6-12-20)17-21-13-7-8-14-23(21)22/h1-14,22H,15-18H2/t22-/m1/s1 # SMILES : c1ccc(cc1)CN1C[C@@H](Cc2ccccc2)c2c(C1)cccc2 # Smarts: Unknown # Reference code: UXORAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.90488534 43.07854586 48.13893045 H 47.22292587 41.34775472 51.46875059 H 45.95356318 41.43498734 52.70275783 C 44.87612837 40.79782961 50.34245315 H 45.71140240 40.16346735 49.96764173 H 44.21885510 40.98894371 49.47852042 C 44.10422709 40.02545278 51.39117344 C 43.15261769 40.66941589 52.19356650 H 43.01344071 41.74517477 52.08305875 C 42.41567414 39.95343197 53.13544251 H 41.68097441 40.46925796 53.75431522 C 42.61726199 38.57922521 53.28912651 H 42.04167888 38.01950370 54.02634433 C 43.56558794 37.92997229 52.49831087 H 43.73652504 36.85981899 52.61715980 C 44.30573676 38.65197128 51.55955047 H 45.05452305 38.14304670 50.94956594 C 42.69422394 45.85315863 47.31498707 H 42.77353812 46.61220966 46.53626803 C 41.74416234 44.83542958 47.20481259 C 41.64605775 43.87484645 48.21255584 C 43.53970719 45.90539256 48.42319880 H 44.27605797 46.70778316 48.50240691 C 42.49465667 43.93200587 49.31913815 H 42.41751532 43.17675695 50.10294268 C 43.45504826 44.94610225 49.44258031 C 44.39788241 44.97551826 50.61686486 H 43.98438067 44.38106554 51.44235126 H 44.50876752 46.00508291 50.98735088 C 45.81732272 44.42152030 50.29323592 H 46.26582955 45.06354839 49.51726855 C 46.68749942 44.47288961 51.53053723 C 47.25479484 45.68144436 51.95758979 H 47.08302547 46.58511742 51.36879790 C 48.03397538 45.74650221 53.10939623 H 48.46918592 46.69546236 53.42259981 C 48.25496256 44.58774674 53.85827060 C 47.69950176 43.38150723 53.44057959 H 47.87488887 42.47414917 54.02226073 C 46.91624333 43.30879818 52.28156912 C 46.37201821 41.97156326 51.83855530 N 45.34062957 42.09169620 50.81822599 C 45.76186417 42.99153406 49.75264491 H 45.03537999 42.92556577 48.93187124 H 46.75431972 42.71043285 49.33398344 H 48.85944543 44.62534097 54.76443808 NAME = C22H19ClN2O2S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H19ClN2O2S/c1-22(2,3)18-17(12-13-8-4-7-11-16(13)23)28-21(24-18)25-19(26)14-9-5-6-10-15(14)20(25)27/h4-11H,12H2,1-3H3 # SMILES : Clc1ccccc1Cc1sc(nc1C(C)(C)C)N1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: VABXUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.77997740 25.14499396 36.05799317 C 22.78262708 23.62656165 36.05235765 C 21.68188035 22.90786355 36.54468996 C 21.65234946 21.51414738 36.56006477 H 20.77716953 21.00126722 36.95491522 C 22.74476339 20.80042457 36.07014415 H 22.72509729 19.71108345 36.08091170 C 23.85215875 21.48672008 35.57318991 C 23.86362067 22.88051699 35.56913310 H 23.41245995 27.00608842 38.39003572 H 21.95849096 25.48973397 35.40907508 H 22.49561660 25.49152520 37.06163677 H 23.99652665 24.47152992 38.36021467 H 25.63148683 23.96053079 37.90918619 H 24.71187048 20.93816894 35.18972404 H 24.73460066 23.41451836 35.19051174 C 29.75722848 29.42178428 30.53953265 H 30.67042317 29.91884378 30.21338732 C 28.77556291 29.10109197 29.59351562 H 28.94055736 29.35374712 28.54649821 C 27.58782889 28.46232880 29.97164380 H 26.81741021 28.20841969 29.24479458 C 27.42665617 28.16211673 31.31735062 S 24.26972712 26.19681433 33.96038245 C 25.82572976 26.88120222 34.35834053 C 25.16196057 26.21997537 36.36936954 C 24.05747187 25.81154923 35.64010476 C 25.37845241 26.13793472 37.88419618 C 26.84887629 26.45515905 38.21471042 H 27.52783624 25.72655059 37.75281996 H 26.99141127 26.41696923 39.30383003 H 27.14287347 27.44605508 37.85200844 C 25.05799250 24.73395242 38.43658388 H 25.32926145 24.68865806 39.50061803 C 24.47988429 27.19318510 38.56893216 H 24.71248162 28.19994896 38.19719133 H 24.64336418 27.18443231 39.65616103 C 27.95169511 28.04028000 33.60837148 C 28.40398661 28.48137062 32.25985092 C 29.58371437 29.11436835 31.89517546 H 30.33957514 29.35884112 32.64040253 C 26.29929693 27.50038885 32.01496018 N 26.14281258 26.82321642 35.62039087 N 26.65422147 27.44493032 33.38481059 O 28.52536919 28.14772336 34.66438189 O 25.25555574 27.07146927 31.55557071 NAME = C15H15Cl2O7P:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H15Cl2O7P/c1-20-25(19,21-2)15(13-4-3-7-22-13)24-14(18)9-23-12-6-5-10(16)8-11(12)17/h3-8,15H,9H2,1-2H3/t15-/m0/s1 # SMILES : COP(=O)([C@@H](c1ccco1)OC(=O)COc1ccc(cc1Cl)Cl)OC # Smarts: Unknown # Reference code: VACCIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.26469491 36.53239118 19.73444024 H 27.01407291 36.15743815 18.74508106 C 26.69485887 35.94585967 20.86000657 C 27.00686963 36.40863769 22.15288678 C 27.89600839 37.48035755 22.28212695 H 28.16789774 37.87104556 23.26016316 C 28.47525384 38.07152946 21.15948086 H 29.17159614 38.89839683 21.28224909 C 26.79973668 36.12636812 24.50323802 H 26.64665075 37.19698679 24.70658029 Cl 28.88211839 38.31359280 18.48172367 Cl 25.59250967 34.62380646 20.66759704 O 26.40520483 35.76174197 23.19559986 O 28.87148289 34.87181464 24.23554551 H 26.14820169 35.55522261 25.17851133 C 28.25124758 35.74413138 24.79917328 C 30.14849737 36.36641235 26.11661015 O 28.73025735 36.53858298 25.79108499 H 31.18587724 34.16103635 27.85295335 C 31.47980191 36.64012934 23.03341143 H 30.98943486 35.68182478 23.24710343 H 31.28999511 36.91289959 21.99091887 H 32.55896074 36.57590147 23.21610366 O 30.89610632 37.69865684 23.82847061 H 30.51214848 35.46813562 25.59746152 C 30.35533219 36.16766985 27.56306667 C 30.86887446 35.11083583 28.26942183 C 30.89544933 35.51033390 29.63949186 H 31.23483591 34.93040315 30.48985368 C 30.39261663 36.77998283 29.67134600 H 30.20366518 37.48927581 30.46760989 C 33.23876503 37.91072821 26.88263374 H 33.13099893 37.14215595 27.65925622 H 34.29677991 38.04522593 26.63591055 H 32.80963179 38.85891141 27.22781191 O 30.06391864 37.20021680 28.41899408 O 30.56168796 39.14495253 25.90617637 O 32.58417389 37.47203453 25.66820346 P 31.04049521 37.84444152 25.41087271 NAME = C15H22O5:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H22O5/c1-12(2)9-7-11-13(3,18-11)6-5-10-14(4,17-10)8-15(9,16)20-19-12/h7,10-11,16H,5-6,8H2,1-4H3/b9-7-/t10-,11-,13-,14-,15-/m0/s1 # SMILES : C[C@]12O[C@H]2CC[C@]2([C@H](/C=C/3\[C@@](C1)(O)OOC3(C)C)O2)C # Smarts: Unknown # Reference code: VAGYAD10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.74364793 27.96045679 38.16916514 H 22.85409600 28.41332186 35.82461593 H 19.88824586 30.55698631 34.76819944 H 22.78601030 29.98678568 35.00386306 H 21.73731962 28.66205092 34.46576034 C 21.35024493 32.48881632 37.28635099 C 20.92035552 32.10548970 35.88499346 C 20.21311133 30.73785106 35.80473538 C 21.08294498 29.58596079 36.28143576 C 21.15502112 29.41437177 37.75647193 C 22.33964105 28.92716561 38.48204322 C 22.94551356 29.60391047 39.46921445 C 22.50592605 30.93329286 40.08291056 C 22.90954779 32.23011361 39.35626319 C 22.71735805 32.34373654 37.84592792 C 22.18375553 29.13824588 35.35061237 O 22.20241606 33.63920263 37.42801364 O 21.14106604 31.02258579 40.39681791 H 20.53288178 32.47271230 38.02023284 H 20.22690275 32.88130761 35.52430067 H 21.78234453 32.13774078 35.20521574 H 19.30207356 30.74860416 36.42141586 H 20.52978233 30.10212314 38.32968343 H 22.34286710 33.03462971 39.84396658 H 20.89606181 30.20073107 40.85749850 C 23.84808538 27.96182505 41.16887412 H 23.04147706 28.23128997 41.86123083 H 23.52562423 27.08740128 40.58795672 H 24.73644270 27.68941701 41.75358484 H 25.25491008 27.99894244 38.75947574 C 24.16779770 29.14213905 40.24324536 C 25.40444485 28.88825083 39.38524905 C 23.88421862 31.85539044 37.01982756 O 23.19226611 30.89108246 41.37457050 O 24.49565914 30.32334580 41.03608667 H 23.97188045 32.39058128 39.58711725 H 26.27872197 28.71007293 40.02504316 H 25.61151209 29.74654847 38.73622588 H 24.06254381 30.78568781 37.18403809 H 23.73003692 32.02701515 35.94994886 H 24.79225048 32.39886663 37.31793662 NAME = C20H23NO3S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H23NO3S/c1-3-24-20-15-18(17-10-6-4-7-11-17)14-16(2)21(20)25(22,23)19-12-8-5-9-13-19/h4-14,18,20H,3,15H2,1-2H3/t18-,20-/m1/s1 # SMILES : CCO[C@@H]1C[C@@H](C=C(N1S(=O)(=O)c1ccccc1)C)c1ccccc1 # Smarts: Unknown # Reference code: VAJDOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.57182777 37.20928786 39.14038973 C 20.56570758 39.36301860 38.02356624 C 21.32523002 39.07623743 36.88667376 H 23.36623080 38.58565518 39.40977604 H 21.97698103 38.20426413 36.88385469 O 19.49075731 38.21842518 40.13090994 O 23.99339075 39.23309231 41.26493033 N 21.75052130 39.32691137 40.49015626 C 23.19222248 39.40587426 40.12294310 C 23.93951165 37.91406231 41.82544960 C 24.86175347 37.88342840 43.02676774 H 22.90256256 37.67279189 42.11187906 H 24.24839400 37.17920835 41.05983912 H 24.85865711 36.88378676 43.48094433 H 25.89156061 38.13038899 42.73831949 H 24.53630557 38.60652861 43.78615608 H 20.17504736 39.36057949 42.71350480 C 23.52522522 40.74724113 39.48083428 C 21.22432731 39.91047454 35.77329486 C 20.38088269 41.02290143 35.80445644 C 19.62393410 41.29856334 36.94616768 C 19.70952505 40.46848785 38.06252202 H 23.00557442 40.78134191 38.51370090 H 24.60256011 40.78419135 39.27671436 H 21.80591474 39.68887857 34.87882413 H 20.30758160 41.67454688 34.93409912 H 18.95931648 42.16180408 36.96649941 H 19.11337586 40.66826145 38.95091139 C 23.09060483 41.95825235 40.33954921 C 21.86544927 41.64111662 41.14226305 C 21.22045041 40.45930732 41.18726264 C 24.21674383 42.53007794 41.19503110 C 24.45147818 42.09346827 42.50406386 C 25.50520510 42.61897655 43.25154093 C 26.34310372 43.59184265 42.70298681 C 26.11680008 44.03755946 41.39989281 C 25.05981276 43.51089876 40.65682614 C 20.03377001 40.25106195 42.08629404 H 22.82054230 42.76125459 39.63157310 H 21.49352973 42.43421567 41.79219769 H 23.81110367 41.32117867 42.92810054 H 25.67476125 42.26444219 44.26873362 H 26.75978971 44.80200237 40.96286139 H 24.88270096 43.86866239 39.64012735 H 19.91471654 41.12772245 42.73313992 H 19.10008239 40.09583203 41.53311584 H 27.16544821 44.00276593 43.28868151 NAME = C17H21NO4(3):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H21NO4/c1-18(2)15(20)10-17-8-7-11(19)9-14(17)22-16-12(17)5-4-6-13(16)21-3/h4-8,11,14,19H,9-10H2,1-3H3/t11-,14+,17-/m0/s1 # SMILES : COc1cccc2c1O[C@H]1[C@@]2(C=C[C@@H](C1)O)CC(=O)N(C)C # Smarts: Unknown # Reference code: VAJHUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.40600870 40.98100905 33.89436056 H 30.45457315 39.91015962 32.59016713 H 31.79743682 41.34317261 31.14600551 H 32.17453427 40.27260960 34.69345591 O 32.66254670 44.21780597 32.67614260 O 33.07262315 46.62087134 34.01676849 C 32.90550128 42.99884786 31.89880374 C 31.63039369 42.17898363 31.84729514 C 31.22562991 41.60413533 33.20617866 C 33.31733336 47.84513176 34.69804223 H 30.81442537 42.78422216 31.43092480 H 30.82071586 42.41109938 33.83736538 H 32.42116214 48.45457054 34.54481096 H 33.46858554 47.68564940 35.77809311 C 33.67882037 41.26055792 33.59150175 C 35.07879924 41.60177396 31.57280459 C 37.56173919 40.74210593 30.33058889 H 34.48594804 40.77378938 34.14651363 H 35.79335325 41.00746555 32.15833921 H 34.50736345 40.86980017 30.97657676 H 36.78869805 40.01625637 30.59650997 H 38.32199675 40.76083245 31.13046496 H 38.04856467 40.38057081 29.41422565 O 35.39745428 43.65592157 30.33346234 N 36.99891466 42.05796944 30.07893874 C 34.12242590 42.29063586 32.56942356 C 35.82651738 42.53765893 30.61749313 C 37.79642132 42.93948399 29.24046158 C 34.74485674 43.45388048 33.33089845 C 35.96542240 43.57080877 33.98993737 C 36.23116830 44.75740245 34.67569340 C 35.29051176 45.79502286 34.70992512 C 34.05797564 45.67686346 34.05171987 C 33.81248982 44.48265719 33.35824316 H 33.19941301 43.32708861 30.89328686 H 37.29581158 43.90997988 29.18815070 H 38.80293856 43.06779554 29.66783521 H 37.89900596 42.52632056 28.22524032 H 36.69888708 42.76401926 33.97166276 H 35.52992582 46.70739725 35.25230938 H 34.19150769 48.37233408 34.28273827 H 37.18047109 44.88832777 35.19385161 NAME = C12H11N3O(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H11N3O/c1-15(11-7-3-5-9-14-11)12(16)10-6-2-4-8-13-10/h2-9H,1H3 # SMILES : CN(C(=O)c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: REWHUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.03245467 27.84573128 21.73923605 C 11.75628587 28.14153549 22.00356782 C 11.59474594 26.40187813 23.64799224 H 11.02102619 25.82705586 24.37493215 C 13.60153394 26.85314522 22.43240595 C 11.48661277 29.25676613 19.81434673 H 11.44585130 30.29887586 19.48530313 H 10.75014999 28.68108731 19.23418688 H 12.48711707 28.84404554 19.66160607 C 10.98136125 27.41436414 22.92218458 H 9.92442900 27.63754618 23.05448734 C 12.94044867 26.11477252 23.41253938 H 13.45780528 25.32435240 23.95391697 N 11.35767813 30.28876785 23.93163930 O 9.57846580 30.79624408 20.99547458 C 10.27663225 30.10742063 21.73980387 C 10.21277234 30.33275659 23.23226074 C 8.97877432 30.67357404 23.79797995 H 8.09564158 30.72630439 23.16366001 C 8.92747635 30.94682218 25.16175382 H 7.98162325 31.19963650 25.64084442 C 11.29636804 30.58148383 25.23514850 H 12.24598436 30.55606978 25.77519183 C 10.11048059 30.90180227 25.89954042 H 10.12006520 31.11681355 26.96757840 H 14.64520606 26.64168947 22.18710758 NAME = C22H18:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C22H18/c1-2-8-16-15(7-1)13-14-21-19-11-4-3-9-17(19)18-10-5-6-12-20(18)22(16)21/h1-12,21-22H,13-14H2/t21-,22+/m0/s1 # SMILES : c1ccc2c(c1)CC[C@@H]1[C@H]2c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: VALPEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.72773473 26.80519002 19.63872488 C 10.29794031 27.38150064 21.14321329 H 9.45806920 26.95620582 20.59449424 C 8.71274341 28.13492152 22.94330192 C 7.67030161 27.26201919 22.58977032 H 7.86799981 26.43243766 21.91138289 C 6.38894909 27.42250229 23.10979245 H 5.59749718 26.72931309 22.82501060 C 12.64874774 27.89323598 21.26323887 C 10.06796217 28.02447360 22.36958445 C 6.12484477 28.46208005 24.00373377 H 5.12493832 28.59234939 24.41740673 C 7.15675411 29.32024974 24.38133978 H 6.96343630 30.12298929 25.09575459 C 8.44790422 29.16555260 23.87049887 C 9.56196068 30.08668307 24.29683893 H 9.32588485 30.45929578 25.30754429 C 9.73686392 31.30336475 23.36941712 H 10.04082676 30.95145589 22.37216524 H 8.77438681 31.81756632 23.24087745 C 10.77955896 32.27050119 23.93686810 H 11.12027287 32.96280019 23.15218474 H 10.30283655 32.90564615 24.70353583 C 11.97978607 31.60472513 24.57868873 C 12.01503735 30.22265406 24.83361678 C 10.89241866 29.31645379 24.37703078 H 10.77272467 28.52118793 25.13560853 C 11.15996612 28.62061097 23.04359748 C 12.43348438 28.55026672 22.47563915 H 13.65165208 27.85370197 20.83814760 C 13.06278360 32.39537245 24.99045585 H 13.03765433 33.46907574 24.79237891 C 14.15726656 31.84426719 25.65053792 H 14.98664754 32.48122927 25.95820870 C 14.17917218 30.47501174 25.92594199 H 15.02212241 30.03153021 26.45568496 C 13.11168859 29.67972499 25.51905229 H 13.12230209 28.60814645 25.72814773 H 13.27131233 29.02325755 22.98616520 NAME = C22H19BrN2O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H19BrN2O/c23-18-12-10-17(11-13-18)20-14-22(26)25(15-16-6-2-1-3-7-16)21-9-5-4-8-19(21)24-20/h1-13,20,24H,14-15H2/t20-/m0/s1 # SMILES : Brc1ccc(cc1)[C@@H]1CC(=O)N(c2c(N1)cccc2)Cc1ccccc1 # Smarts: Unknown # Reference code: VALQEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.45371454 43.97756896 31.51279042 H 30.82683839 44.87795071 31.57705964 H 30.77910753 43.12423546 31.34789383 C 33.08710639 42.87446435 33.02951462 C 34.34715763 43.19853816 33.58926802 C 32.44334852 44.08470454 30.37764988 C 33.16399750 43.43427875 28.15087965 H 33.01730841 42.83022078 27.25536109 C 31.78320834 44.82647661 33.78167258 C 32.46404833 44.65294749 35.12648048 H 32.45632602 43.59909826 35.44005434 C 33.53427222 44.96026899 30.45643254 H 33.69076507 45.54496537 31.36370528 C 32.27312306 43.32006765 29.21959970 H 31.43453625 42.62405032 29.15514497 C 32.85532186 41.57342815 32.56953691 H 31.88408137 41.33356527 32.13925068 C 33.84575668 40.59647254 32.62283418 H 33.64097230 39.59465192 32.24836369 C 34.24550251 44.31104038 28.23552042 H 34.94676625 44.39853954 27.40577114 C 34.42863925 45.07102391 29.39355377 O 31.00837437 45.75622809 33.56473916 C 33.90487773 45.17686481 35.08275697 H 33.85594176 46.24900368 34.83280303 H 31.89560007 45.23645546 35.85734650 N 34.65145693 44.50847408 33.99268494 C 35.33153628 42.19725787 33.64097000 H 36.30269224 42.44838960 34.07174412 C 35.09690431 40.91630174 33.15143591 H 35.88682440 40.16710308 33.19444862 C 35.53921225 43.69897131 38.22063659 H 35.77605831 42.72412644 38.64280092 C 34.90417178 43.79977567 36.98482627 H 34.65345965 42.88479292 36.44718430 H 35.65303151 44.61783926 34.13437207 Br 36.73564445 44.73301427 40.60605339 C 35.86657472 44.86457760 38.91464507 C 34.93882649 46.20109815 37.14853407 H 34.70805445 47.18324410 36.73205805 C 35.57146787 46.12030372 38.39029863 C 34.59412206 45.05128375 36.43065376 H 35.27448260 45.75478192 29.46865173 H 35.83372485 47.02267173 38.93938025 NAME = C17H17N5O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H17N5O/c1-23-14-9-7-13(8-10-14)22-11-20-15(17(22)19)16(18)21-12-5-3-2-4-6-12/h2-11H,19H2,1H3,(H2,18,21) # SMILES : COc1ccc(cc1)n1cnc(c1N)/C(=N/c1ccccc1)/N # Smarts: Unknown # Reference code: VANCOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.97255757 12.47820260 17.17938717 H 19.03152644 11.08900940 19.66098070 H 12.52423897 16.18589570 16.29931478 H 13.07522458 18.25931892 15.02660451 N 17.56375564 17.29023478 19.00221984 H 16.75789249 17.86791062 18.80275167 H 18.11751991 17.47479505 19.83110590 N 16.86825831 15.52491079 17.55070480 H 17.69032056 13.63913411 17.21044093 C 18.68694684 15.19610361 19.04016826 C 19.00895544 13.90193879 18.64342691 C 17.63722826 16.02830827 18.48191949 C 15.88443733 16.29829219 16.92373344 C 14.55003788 15.84911996 16.93847802 H 14.31872542 14.93655471 17.48803998 C 13.55121827 16.55188492 16.26809554 C 13.85666049 17.71423728 15.55525346 C 15.17890351 18.16285724 15.52031467 H 15.43499072 19.06058316 14.95599792 C 16.18291893 17.46882812 16.19470183 H 17.21580519 17.81493694 16.14513972 O 22.98504366 8.75980689 19.37415694 C 20.79364732 12.29840850 19.39729468 C 22.18764006 12.29452849 19.24835025 C 22.88853947 11.09714011 19.25531675 H 23.97171238 11.08053346 19.14400309 C 22.20554948 9.87854255 19.38976961 C 20.81024237 9.87837256 19.52513930 H 20.25635404 8.94897365 19.63544785 C 20.11347117 11.08723435 19.53769021 C 22.34129721 7.49516305 19.50880948 H 21.81376880 7.41103085 20.47199936 H 23.14136742 6.74991477 19.46870594 H 21.63272950 7.31281235 18.68544057 N 20.08767165 13.53343463 19.42688635 N 19.53749198 15.61479050 20.04998693 C 20.36228020 14.62001721 20.25451708 H 21.16615693 14.58072234 20.98176931 H 22.71701192 13.23818710 19.12025056 NAME = C17H17NO7:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H17NO7/c1-9-13(16(19)23-3)15(14(10(2)25-9)17(20)24-4)11-7-5-6-8-12(11)18(21)22/h5-8,15H,1-4H3 # SMILES : COC(=O)C1=C(C)OC(=C([C@@H]1c1ccccc1N(=O)=O)C(=O)OC)C # Smarts: Unknown # Reference code: VAQHOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.50589765 28.57844521 21.74013103 H 24.48095731 28.34671741 22.05630535 H 25.49458151 28.85980569 20.68033397 H 25.24640916 33.40577956 21.96899399 O 25.65443071 35.91251511 21.93179067 H 24.46311812 37.96775259 23.03847634 O 25.18557468 33.43300920 19.79621082 C 25.97798143 31.90445290 23.28461934 C 26.28906218 31.73500474 24.58318350 C 25.38815529 30.82913472 22.44185919 O 26.05828069 29.64562218 22.53979654 H 26.16429086 27.72131513 21.90621484 H 25.85980343 29.64951591 24.86436001 C 26.21986587 30.51023597 25.42980667 H 25.56274955 30.68957253 26.29216708 H 27.21831516 30.27304044 25.82514974 C 26.52586751 34.09564088 24.93044794 C 26.17765876 34.36166965 23.64680496 C 26.12137101 33.25260812 22.60899988 C 25.85244962 35.69835746 23.11672186 O 25.76257324 36.67906442 24.06040174 C 25.44005751 37.98239730 23.53695641 H 26.19919380 38.31150310 22.81673912 H 25.41866652 38.64569053 24.40646234 C 27.37782113 33.28467615 21.72225540 C 27.41905640 33.72006793 20.38803740 N 26.20181992 34.10678552 19.63044326 O 26.31032092 35.04939939 18.84716654 C 28.61200168 33.80461499 19.66764484 H 28.57594164 34.17319437 18.64479362 C 29.80799699 33.41702682 20.25905127 H 30.73621688 33.46327727 19.69100665 C 29.80248979 32.97452089 21.58263513 H 30.73143947 32.67106738 22.06493025 C 28.60716124 32.92499853 22.29366435 H 28.62198989 32.59167366 23.33106371 O 26.70773193 32.80254170 25.36429595 C 26.76426218 35.02887388 26.07315600 H 27.25060737 35.95208154 25.75026129 H 27.38350904 34.51855146 26.81974164 H 25.81458242 35.30844353 26.55125051 NAME = C14H24F3N3O2S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C14H24F3N3O2S/c15-14(16,17)23(21,22)20-13(18-11-7-3-1-4-8-11)19-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,18,19,20) # SMILES : FC(S(=O)(=O)N=C(NC1CCCCC1)NC1CCCCC1)(F)F # Smarts: Unknown # Reference code: VAQVOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.31616628 38.03505105 33.01736458 H 36.94271138 37.73390930 32.15718164 H 35.27045898 38.00452714 32.67722388 C 36.53836816 37.05005868 34.17194921 H 35.82136821 37.27584940 34.97877132 H 36.31259488 36.02763791 33.83607718 C 37.96588380 37.13160035 34.72532960 H 38.67530380 36.77759709 33.95751418 H 38.07635914 36.45400332 35.58443186 C 38.32885347 38.56542721 35.12771475 H 37.70443099 38.87648156 35.98187323 H 39.37083205 38.61641892 35.47474976 C 38.11814770 39.54614270 33.96884753 H 38.81968508 39.31259819 33.14882374 C 37.55646557 44.00898109 34.58560144 C 36.17814556 41.68091800 32.41628212 C 36.52496584 42.05734967 29.95608925 H 37.35878508 41.33134575 30.01278112 C 37.04704317 43.28267918 29.19425513 H 36.26077673 44.05710589 29.19640540 H 37.90930257 43.70537823 29.72950790 C 37.42033174 42.93072404 27.74985918 H 38.28918273 42.25059326 27.75464966 H 37.74565574 43.83843352 27.22202573 C 36.25850114 42.26412656 27.00420749 H 35.44055758 42.99324299 26.87752186 H 36.57450525 41.97356394 25.99188087 C 35.73123581 41.04379933 27.76724221 H 36.50661401 40.25802451 27.78005828 H 34.86453760 40.60948212 27.24868595 C 35.34728622 41.40592851 29.20631895 H 34.99159155 40.51822790 29.75082124 H 34.50870683 42.12119686 29.20492287 H 35.99349129 39.80389471 34.21591157 H 38.32643860 40.57670023 34.28787533 F 37.92669379 43.22845896 35.61853758 F 37.68235901 45.29599418 34.95091771 F 38.40739968 43.77201844 33.55446584 N 36.17290416 42.45480162 31.31292148 H 35.91524941 43.42994801 31.49798786 N 35.88010221 42.10866044 33.65291398 N 36.47163920 40.36523959 32.29377056 H 36.69978044 40.01313409 31.37203278 O 35.55335692 44.57044232 32.93836538 O 34.99136637 43.78935741 35.25376385 S 35.77920300 43.64613171 34.05473813 NAME = C23H21NO3S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H21NO3S/c1-17(18-11-5-2-6-12-18)24-21(19-13-7-3-8-14-19)22(23(24)25)28(26,27)20-15-9-4-10-16-20/h2-17,21-22H,1H3/t17-,21+,22+/m0/s1 # SMILES : C[C@H](N1C(=O)[C@@H]([C@H]1c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VAQVOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.65780115 21.40231428 18.35945987 O 35.25701761 23.71745544 17.41767512 N 39.62659038 22.86039552 17.45594835 C 38.64950353 23.73605550 17.03312069 C 37.59920286 22.58838937 17.04095441 C 38.74845772 21.67625130 17.56371213 C 39.12779082 20.48350414 16.72879826 C 38.92406828 19.19570160 17.23456956 C 39.24368363 18.07434566 16.46885811 C 39.78107862 18.23090832 15.19049827 C 39.99366318 19.51381417 14.68050282 C 39.66780187 20.63353593 15.44414605 C 36.71524820 23.46862675 19.60373281 C 36.89856783 22.64065908 20.71258556 C 36.94921378 24.84535051 19.67135908 C 41.05210358 22.93315730 17.76707201 C 41.29819171 22.48310892 19.19904382 C 40.63297822 23.09177178 20.27065710 C 42.20368019 21.45057543 19.46023296 C 41.62662231 24.32355845 17.47907671 H 37.20791173 22.32636042 16.04906794 H 38.60451078 21.36681730 18.60976459 H 38.50404047 19.07479682 18.23401497 H 39.07544035 17.07632712 16.87308977 H 40.03562521 17.35604476 14.59263541 H 40.41481087 19.64231315 13.68342496 H 39.83591298 21.63332883 15.04003459 H 36.68578857 21.57617879 20.62775263 H 41.55796507 22.20692791 17.10704323 H 39.90696278 23.88327367 20.08100716 H 42.70958770 20.95887026 18.62733733 H 41.47144336 24.60895413 16.43201782 H 42.70341389 24.30668030 17.68664924 C 37.32272873 23.20434029 21.91554597 C 37.56766999 24.57637732 21.99591272 C 37.38428222 25.39390132 20.87705168 C 40.88555414 22.68404519 21.57900843 C 41.80118352 21.66007696 21.83357572 C 42.45867914 21.04108447 20.77026304 H 37.46276686 22.56953618 22.78984411 H 37.89945538 25.01417610 22.93749950 H 40.36138343 23.16657935 22.40333672 H 41.99594355 21.34192167 22.85765922 H 43.16648716 20.23391781 20.95880157 O 38.63118351 24.91694413 16.76476830 H 36.78846510 25.46921792 18.79395836 H 41.16399965 25.09005710 18.11109419 H 37.57188727 26.46499188 20.94485709 NAME = C14H23NO2S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C14H23NO2S/c1-16-14(17-2)11-8-5-7-10-6-3-4-9-15(12(10)11)13(14)18/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m0/s1 # SMILES : COC1(OC)[C@H]2CCC[C@H]3[C@@H]2N(C1=S)CCCC3 # Smarts: Unknown # Reference code: VAQYAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.36982246 39.88942547 32.99569271 H 28.58607858 40.12853481 30.96295262 H 31.04303856 39.56795713 31.06038113 H 29.39240667 39.42016231 33.19466692 H 25.23842850 38.84989940 33.31751903 H 24.91765394 40.03023019 32.00339666 C 27.62083993 42.54725809 29.34103592 C 28.42721055 43.84811647 29.21054828 C 29.95324287 43.69389154 29.25336629 H 26.55892983 42.74553192 29.14219756 H 27.97358148 41.78386866 28.62977682 H 28.14606856 44.32509333 28.25891384 H 30.28481376 43.14531267 28.35462720 H 30.40031456 44.69662766 29.17404530 H 30.20331476 41.11457980 29.52391023 S 25.31077404 43.01427293 31.44637387 O 26.77580956 42.21404392 34.00651071 N 27.68794676 42.00265417 30.68529100 C 26.73379862 42.19101897 31.62444031 C 28.81397703 41.19320291 31.16201458 C 28.74677495 41.41936234 32.67543587 C 27.22390473 41.45908168 32.91314387 C 30.53822059 42.98973491 30.48927211 C 30.19201659 41.49071931 30.56125143 C 31.20764059 40.62098597 31.34341132 C 31.11168896 40.73130338 32.87286617 C 29.68872972 40.46099917 33.39487375 C 27.20134031 41.77033614 35.29379480 H 29.07973963 42.45353539 32.87032951 H 28.08862296 44.52833217 30.00732395 H 30.21772796 43.51426069 31.40351518 H 31.63412674 43.09038139 30.45606579 H 29.65560971 40.59660828 34.48305156 H 24.87555659 40.56629322 33.70578172 H 26.52100021 42.23654618 36.01533118 H 27.13903427 40.67654807 35.39186170 H 28.22984420 42.09879731 35.51673254 H 31.82372586 40.02994077 33.33160000 H 32.22527440 40.87095135 31.00880966 H 31.42386664 41.73875877 33.19474785 NAME = C23H17IN2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C23H17IN2/c1-2-26-19-11-7-6-10-16(19)22-20(26)13-12-18-23(22)21(17(24)14-25-18)15-8-4-3-5-9-15/h3-14H,2H2,1H3 # SMILES : CCn1c2ccc3c(c2c2c1cccc2)c(c(cn3)I)c1ccccc1 # Smarts: Unknown # Reference code: ASOQIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.73946530 19.61958641 29.23864589 I 24.17830466 19.21678058 34.05445345 C 25.91782262 20.41977089 33.91550073 C 24.89923954 20.33620376 30.90487586 H 25.44244239 19.39943040 31.02596095 C 26.75852382 20.37553013 35.04582425 H 26.56809146 19.65768026 35.84630526 C 27.65493072 23.25745164 30.52482958 C 26.98313278 22.60120823 29.47864433 H 26.40294221 21.70553864 29.66538996 C 28.46030745 24.38305280 30.17484456 H 31.55449593 24.92464917 29.97139316 C 27.83402416 24.22595078 27.87555453 H 27.88473686 24.58872397 26.84922941 C 27.07124439 23.08693144 28.17939474 H 26.54058842 22.56620327 27.38287323 C 28.54883453 24.88109370 28.87147222 H 29.17280328 25.74218967 28.63477755 C 23.53266216 22.74355010 30.57543275 H 23.00144602 23.68673349 30.45018686 H 29.81497228 26.65517323 30.61316108 C 23.25886201 21.66792410 29.72974690 H 22.51331656 21.76802421 28.94120837 C 25.18575101 21.41549561 31.75402995 C 27.84240419 23.03575381 31.95166589 C 27.33578109 22.13034800 32.95294734 N 29.12716698 24.82758479 31.30036653 C 24.49034648 22.61915630 31.58088604 H 24.70986051 23.46129134 32.23654401 C 26.17124372 21.28973013 32.85598398 C 28.02592260 22.11135935 34.22233448 N 27.75328537 21.21933461 35.21121007 C 31.53582646 25.37263243 30.97298205 H 31.86834875 24.61194482 31.69089795 H 32.25577442 26.20159114 30.99261103 C 29.40140028 24.03034573 33.63278431 H 30.15737322 24.77229923 33.88576753 C 28.81064906 23.99615177 32.35443507 C 29.03521903 23.06468767 34.53153966 H 29.48751265 22.99526019 35.51908990 C 30.13390810 25.87622311 31.31912615 H 30.11982217 26.34290267 32.31327625 NAME = C20H22N2OS:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H22N2OS/c24-19-9-8-15-5-3-4-10-20(15)22(19)16(13-23-20)11-14-12-21-18-7-2-1-6-17(14)18/h1-3,5-7,12,15-16,21H,4,8-11,13H2/t15-,16-,20+/m0/s1 # SMILES : S=C1CC[C@H]2[C@@]3(N1[C@H](CO3)Cc1c[nH]c3c1cccc3)CCC=C2 # Smarts: Unknown # Reference code: VAVRUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 44.25958650 48.82398916 51.46192405 C 45.06448438 52.50812874 47.71779605 H 44.49079094 52.74376275 48.61520862 C 43.86595114 47.54468945 51.63623903 C 45.62886927 53.52892974 46.96289325 C 43.42864389 47.12931585 53.02876515 H 44.16445943 46.37626394 53.35133172 H 42.48098206 46.58491349 52.93263860 C 43.32932359 48.24571077 54.06398817 H 42.37774270 48.78902540 53.96567039 H 43.33111170 47.81912277 55.07694336 C 44.49307047 49.24035727 53.92215760 C 44.45706080 50.30324680 54.98745665 H 44.71828787 49.97828098 55.99713787 C 44.12006362 51.57772580 54.76384442 C 43.75014205 52.09965760 53.40683524 H 42.89327588 52.78605322 53.48580220 C 43.42105581 50.97106127 52.42530825 H 43.36489553 51.35468314 51.39885485 H 42.43251979 50.54443152 52.64779599 C 44.47027859 49.84513624 52.52025269 C 44.03162132 49.63106041 49.07548041 H 43.34501481 48.78731834 48.92619754 H 43.42073427 50.50422093 49.34780072 H 45.50086062 54.56490758 47.27589472 C 46.36424756 53.25003976 45.79286539 C 46.54582409 51.94349609 45.35179923 H 47.11052403 51.72905947 44.44398939 O 45.77388465 50.33817390 52.20392842 N 45.98493815 49.55473694 45.92723948 H 46.42015972 49.07241490 45.15329555 C 45.83981468 50.42043292 50.77411814 H 46.89173630 50.32104607 50.48684491 H 45.47702016 51.39907301 50.41933745 C 45.27652087 48.94753268 46.94510675 H 45.16272792 47.86881645 46.97979553 C 44.79795927 49.90185342 47.81718012 C 44.96536868 49.26146713 50.24469040 H 45.57873603 48.40679028 49.92226906 C 45.23455141 51.17417408 47.30521641 C 45.97723076 50.91961237 46.11418087 H 45.44250848 48.68366267 54.00503649 H 44.12834507 52.28870660 55.59267457 H 44.58353818 52.70717637 53.01381349 H 46.79488427 54.07237138 45.22231343 NAME = C18H18N2O2(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18N2O2/c1-11-10-13-12(8-9-16(21-2)17(13)22-3)18-19-14-6-4-5-7-15(14)20(11)18/h4-9,11H,10H2,1-3H3/t11-/m0/s1 # SMILES : COc1c(OC)ccc2c1C[C@H](C)n1c2nc2c1cccc2 # Smarts: Unknown # Reference code: VAXLEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.17079828 34.08649616 37.61773124 C 23.52932442 34.21427411 35.50282113 H 22.74633593 33.50505385 35.23400722 C 23.46125442 34.05439907 32.26236666 H 23.16365764 33.11695782 32.75539022 C 24.22958482 33.70096440 30.98047398 H 24.93407684 32.88230203 31.20410300 H 23.53686435 33.31188070 30.22533678 H 23.24108820 33.69930692 26.79624646 H 21.48760792 34.34511087 31.39766537 O 26.15275963 36.12934083 27.20707046 N 25.97427124 36.23928893 33.74603252 N 24.38354099 34.73962146 33.16766120 H 26.60201199 38.15379748 26.89292121 C 26.00272943 36.08110763 28.56228026 C 26.59643877 36.97493127 29.46150810 C 26.39775625 36.82549899 30.83091610 C 25.61277906 35.78039534 31.32314017 C 25.37050393 35.61590056 32.74555902 C 25.34793366 35.77047269 34.88384820 C 25.57639888 36.08284963 36.23009284 H 26.35482554 36.79416441 36.50382948 C 24.78145352 35.46403770 37.19126408 H 24.93800489 35.69307927 38.24520897 C 23.77354529 34.54655200 36.83508874 C 24.33149958 34.83395585 34.54374161 C 25.00863900 34.86879275 30.42825298 C 25.19540011 35.02693224 29.05498126 C 23.57548552 34.56080799 27.38422726 H 22.74592860 34.91923172 28.01539396 H 23.89632284 35.36526354 26.70808696 C 22.21145023 34.90462762 32.00524178 H 21.72759404 35.18014131 32.95059845 H 22.47142803 35.82832278 31.47106624 H 26.98319161 36.99177565 25.58369450 C 26.98991961 37.14802247 26.66681777 H 28.02179273 37.06133029 27.04107128 H 27.21941396 37.78921507 29.09823610 H 26.85056910 37.51995566 31.53651384 NAME = C21H24O4(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H24O4/c1-23-18-11-8-15-5-3-4-6-17(22)10-7-16-9-12-19(24-2)21(14-16)25-20(18)13-15/h8-9,11-14H,3-7,10H2,1-2H3 # SMILES : COc1ccc2cc1Oc1cc(CCCCC(=O)CC2)ccc1OC # Smarts: Unknown # Reference code: VAXMOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.59453871 41.02172060 33.66335813 C 43.25469991 38.77178224 34.33565033 C 42.30205692 38.25664275 33.45551992 C 41.51061758 39.10597980 32.67445238 C 41.63539867 40.49473564 32.77176723 C 43.39931676 40.16336924 34.40300045 C 39.91352756 40.90877730 31.18061619 H 42.15974142 37.17812731 33.37415847 H 40.77955207 38.67390003 31.99415997 H 40.36323025 40.29722021 30.38145262 H 39.15038502 40.31323615 31.70767215 H 39.44117600 41.79117108 30.73762062 O 41.27723735 40.65454185 38.58601338 C 43.28708489 41.77450521 39.23167361 C 42.49751791 40.63421508 38.58841419 C 43.29356044 39.51557402 37.94317966 C 42.43983049 38.45899216 37.24904175 C 43.21980736 37.38561457 36.47879625 C 44.04733313 37.89199271 35.27229144 H 43.02433631 41.77287249 40.30128000 H 44.36954344 41.60043252 39.15210135 H 43.94477030 39.07342468 38.71978025 H 43.99538884 40.00724269 37.24761813 H 41.74344539 38.96613509 36.56587042 H 41.80414144 37.96858332 38.00053271 H 43.89372481 36.84121080 37.16122242 H 42.49400188 36.64304831 36.11253655 H 44.92596497 38.45031211 35.62924872 H 44.44184848 37.01701040 34.73358898 H 44.14391971 40.59566111 35.06975453 H 41.85472961 42.28804507 36.22526992 O 42.68432318 42.39541499 33.73906210 O 45.01106644 43.64515470 33.34025933 C 43.34536363 42.92061467 34.83697682 C 44.56215480 43.59918750 34.62502837 C 46.23878915 44.32199346 33.09666068 H 46.41144514 44.24140695 32.01905346 H 47.07632534 43.85040251 33.63582953 H 46.17778935 45.38585414 33.37683529 C 45.21286704 44.15443512 35.73327816 C 44.67085720 44.01509492 37.01319198 C 43.46349973 43.34502850 37.23012971 C 42.92012187 43.15019536 38.62580971 C 42.80269289 42.81532235 36.11250437 H 46.15150130 44.69007554 35.60742440 H 45.20589858 44.44637257 37.86084798 H 41.82479976 43.24276932 38.63209663 H 43.31433295 43.93823532 39.28249076 NAME = C14H22BrNO3S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H22BrNO3S/c1-4-10(15)12(17)16-11-7-9-5-6-14(11,13(9,2)3)8-20(16,18)19/h9-11H,4-8H2,1-3H3/t9-,10+,11-,14-/m1/s1 # SMILES : CC[C@@H](C(=O)N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C)Br # Smarts: Unknown # Reference code: VAYFIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.86527033 29.15258519 34.36754984 H 24.19135254 28.73324549 36.09498730 H 24.85062719 28.15692844 34.56210158 H 22.05714576 28.95224869 35.08173431 H 22.71204782 28.47679282 33.51628622 H 25.52375069 29.41458731 32.87711835 O 26.01483143 31.19460546 30.76616746 C 27.30626522 33.88997342 30.74628986 H 26.94574818 33.56630592 29.76060108 S 27.30105456 31.56686799 34.40215119 N 26.26917262 31.35882378 33.01373985 O 27.31640449 32.96753015 34.77798867 C 24.93516240 30.33558751 34.78918138 C 22.87822262 30.63301666 33.91515143 C 23.78803675 30.74572296 32.67569932 C 25.18732029 30.39387249 33.25196998 C 23.73030438 31.32881119 35.01488186 C 23.12883563 31.24546940 36.42646294 C 24.00243881 32.81663186 34.74339038 C 26.24433942 30.58959168 35.50993604 C 26.64350495 31.65815403 31.70555051 C 27.77573316 32.66380974 31.52433286 C 26.20686255 34.65109875 31.49740045 H 21.87828238 31.05936581 33.76397589 H 23.77556072 31.75364810 32.24814746 H 23.50954537 30.05583887 31.87173951 H 23.84755582 31.60113343 37.17936488 H 22.80853303 30.24114614 36.72238392 H 22.25078683 31.90233675 36.49189782 H 24.63653210 33.25149938 35.52697929 H 23.04929342 33.36415076 34.75349386 H 24.49381076 33.02116016 33.78890630 H 26.81151484 29.67069046 35.70232308 H 26.15113042 31.16568389 36.43802438 H 25.28394556 34.05910604 31.56694107 H 25.95994659 35.58094890 30.96938264 H 26.51798990 34.91176920 32.51815487 Br 29.24203583 31.74316962 30.57340221 H 28.17663061 34.53948569 30.58177573 O 28.55918101 30.88433386 34.17996333 H 28.22489492 32.96022028 32.47666642 NAME = C11H22NO5P:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C11H22NO5P/c1-7-16-18(14,15-6)12-9(8(2)3)11(4,5)17-10(12)13/h8-9H,7H2,1-6H3/t9-,18-/m0/s1 # SMILES : CCO[P@](=O)(N1C(=O)OC([C@@H]1C(C)C)(C)C)OC # Smarts: Unknown # Reference code: VAYPUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.90902386 25.30297476 39.21130900 C 15.05419057 26.22424859 40.64937586 H 15.33929109 26.58381229 38.54376435 H 16.32572453 24.39740884 38.99506285 H 17.52672472 25.09437839 40.09428128 H 17.59019665 25.48221244 38.36924292 H 14.47974428 25.30279669 40.48521075 H 14.33713003 27.03339908 40.83723373 H 15.64486100 26.08543802 41.56497820 H 14.77819156 28.75030868 37.59230650 C 14.61634242 29.06001260 38.63301481 H 14.13771037 30.04739467 38.62033455 H 13.92610629 28.35380328 39.10572101 P 18.88150079 27.48608587 41.29426709 O 19.67144816 27.11098299 40.10335639 O 18.51587445 26.32335415 42.32397854 N 17.36327830 28.07528829 40.84991646 C 16.75174764 27.82652712 39.52843006 C 19.58144034 25.54288078 42.91030585 H 17.54754906 27.80093835 38.77193498 H 19.09864084 24.69886565 43.41209277 H 20.13210205 26.14518213 43.64446604 H 20.26469474 25.17525942 42.13357241 H 17.00482438 30.05930468 37.71065901 O 19.53493778 28.56759149 42.26421997 O 16.68498529 29.26165901 42.76232170 O 15.64493056 29.51861513 40.76351288 C 21.09654113 30.34944310 42.67301863 C 20.04813965 29.81589440 41.72154253 C 16.58294781 28.97552967 41.59550496 C 15.94147004 29.14972399 39.37257265 C 16.82537469 30.24966482 38.77724334 H 21.47471965 31.31320866 42.30610334 H 21.94250688 29.65523986 42.75360969 H 20.67087933 30.50388489 43.67231489 H 19.20147810 30.51351759 41.63396513 H 20.46558416 29.62688071 40.72163823 H 16.33361313 31.22495986 38.87966738 H 17.79884951 30.29576095 39.28274031 NAME = C10H13NO5:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H13NO5/c12-5-6-8(14)9(15)10(16-6)11-4-2-1-3-7(11)13/h1-4,6,8-10,12,14-15H,5H2/t6-,8-,9-,10-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccccc1=O # Smarts: Unknown # Reference code: RFURPD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.18938496 56.40568033 41.59682001 N 53.06197298 56.84114872 43.29059467 C 53.00086677 55.84606672 44.32370356 O 53.91065061 55.73287204 45.14552102 C 51.80341166 55.03562874 44.27426561 C 50.83217403 55.21815669 43.32891874 C 50.95842896 56.23410499 42.34512394 O 56.10215957 56.54479723 42.25241997 H 51.72296440 54.27051886 45.04377311 H 56.26301382 56.06855194 41.42492647 H 53.78873057 59.61670300 39.63251713 C 52.07468374 57.02146856 42.36288150 C 54.22927238 57.71883701 43.26802236 C 55.11842486 57.55058719 42.02281989 C 55.73792167 58.95434954 41.86131803 C 54.64073871 59.87917667 42.40566497 O 53.79294127 59.07135264 43.25522473 O 56.90747131 59.07676441 42.65463780 C 53.77693254 60.57144601 41.35585141 O 53.19853100 59.66967496 40.39798815 H 52.23172315 57.84228364 41.66328514 H 54.79657299 57.46908890 44.17744918 H 54.49479803 57.30881248 41.14947476 H 55.97051007 59.17582279 40.80172429 H 55.11879410 60.65412659 43.02851182 H 57.28048934 58.17583873 42.72088966 H 52.93576884 61.05521228 41.87083348 H 54.36579460 61.35854032 40.85670492 NAME = C14H17N5O3S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H17N5O3S/c1-3-18(4-2)13-16-23(20,21)17-14-19(13)15-12(22-14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 # SMILES : CCN(C1=NS(=O)(=O)N=c2n1nc(o2)Cc1ccccc1)CC # Smarts: Unknown # Reference code: VECPID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.62978047 16.81759544 15.31145671 H 8.73963500 16.41851512 15.81849446 H 10.33797779 15.99211205 15.17912944 C 9.25826724 17.41345458 13.95380029 H 8.76737604 16.64927986 13.33671422 H 10.15446350 17.75742759 13.42505223 C 8.80101375 18.06485341 18.28439217 H 8.32681795 17.08613367 18.13210593 H 9.62527244 17.95325465 18.99748214 N 12.25586687 17.44466106 15.15459193 N 10.24054406 17.78052569 16.24374026 H 8.44926990 22.46958467 20.59203416 C 10.44739738 21.70513528 20.33250049 H 10.73194039 22.48683510 19.62624711 H 8.56112381 18.25683127 14.05380495 C 9.30403657 18.65614497 16.97059322 H 8.46086383 18.83924395 16.28779445 H 9.77628604 19.62562465 17.15046614 H 8.05605560 18.73640021 18.73254334 N 12.26368482 18.69610092 17.12810618 N 11.74824540 19.27312403 18.27802178 C 11.37509423 20.71898302 20.68478078 C 9.71104044 19.70884267 22.13238887 H 9.42939085 18.92740336 22.83778698 C 8.78922850 20.69288298 21.77174442 H 7.78523421 20.68347587 22.19532813 C 9.16123570 21.69352990 20.87246418 O 14.28501625 17.81222729 13.76155839 O 14.34774006 16.12073079 15.59629895 S 13.90029786 17.39633147 15.08405025 C 13.62042134 18.95857149 17.00945692 C 12.75195181 19.89614932 18.79481893 C 12.74707040 20.69532559 20.04953821 H 13.09483339 21.71304113 19.81252797 N 14.47808868 18.56504577 16.15854308 O 13.92397076 19.77508208 18.08400527 H 13.49684870 20.26960046 20.73459244 C 10.99645690 19.72290443 21.59118623 H 11.71091218 18.94700665 21.87053603 NAME = C13H24O4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C13H24O4/c1-12(2,10(14)15)8-6-5-7-9-13(3,4)11(16)17/h5-9H2,1-4H3,(H,14,15)(H,16,17) # SMILES : OC(=O)C(CCCCCC(C(=O)O)(C)C)(C)C # Smarts: Unknown # Reference code: AVOZUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.57111893 20.95405955 16.01238965 H 17.52803188 19.25378080 16.52286566 H 16.67087320 19.87202887 18.84640318 H 16.60720022 21.55698171 18.27674729 O 20.51718347 21.68731205 17.22230296 C 19.33773860 21.85043006 17.89685214 C 18.52088243 20.55716556 17.95155849 C 19.38185147 19.42659506 18.57608319 C 19.92555170 19.69524455 19.98114583 C 20.81228323 18.55889967 20.49620694 C 17.24240451 20.80662648 18.76324547 H 18.75956959 18.51628143 18.59052109 H 20.22275883 19.21546880 17.89863351 H 19.09467563 19.85183554 20.68672606 H 20.50587583 20.63319360 19.98368830 H 21.65077860 18.40435756 19.79620311 H 20.23782474 17.61643570 20.49113702 H 19.04098723 19.95598851 15.90203039 H 17.46026510 21.17251951 19.77296696 O 23.67758478 20.05878341 24.53855088 O 24.69532183 19.09531754 22.77233470 C 21.36551056 18.80729994 21.90157149 C 22.24317194 17.65699047 22.40005156 C 22.90070008 17.85641129 23.79179005 C 23.76315770 19.12085795 23.77388027 C 21.84734516 17.98481635 24.90062829 C 23.82047472 16.65063009 24.08673165 H 25.18983529 19.93273627 22.85911808 H 21.94570751 19.74535390 21.89865150 H 20.52624310 18.97305650 22.59502806 H 23.03841651 17.46540127 21.66419518 H 21.64276565 16.73361766 22.45475639 H 22.32096296 18.05358689 25.88761367 H 21.19411924 17.10147919 24.89190555 H 21.22570897 18.87872723 24.77683483 H 24.57443467 16.51821379 23.30149745 H 23.21644662 15.73448704 24.14367689 H 24.33868399 16.77224837 25.04760111 O 19.01987725 22.92071272 18.37142066 H 20.94702359 22.56382901 17.23915915 NAME = C20H19NO:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H19NO/c22-19-11-17-15-9-5-4-8-14(15)12-21-18(19)10-16(20(17)21)13-6-2-1-3-7-13/h1-9,16-18,20H,10-12H2/t16-,17+,18-,20+/m0/s1 # SMILES : O=C1C[C@H]2[C@@H]3N([C@H]1C[C@H]3c1ccccc1)Cc1c2cccc1 # Smarts: Unknown # Reference code: VEDSOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.60564831 30.84455531 24.83302256 C 25.30621511 30.30587956 23.75055768 H 23.53688091 31.04233031 24.75194173 H 24.78772188 30.07528205 22.82013614 H 24.72707995 31.53029887 26.87096732 C 31.09666433 28.54412473 27.85620631 C 30.52947931 28.47445070 29.13905046 C 30.87588541 27.44724840 30.01506624 C 31.80176183 26.47360139 29.63147538 C 32.37409139 26.53391909 28.36121570 C 32.02018627 27.56044804 27.48311961 H 28.68088333 28.79985556 26.87328728 H 29.80549741 29.23232286 29.44288125 H 30.42184265 27.40679722 31.00558687 H 32.07503772 25.67402347 30.31984446 H 33.09788125 25.78026036 28.05022175 H 32.46881774 27.59983843 26.48857635 O 29.46016050 33.65936400 25.67647611 C 29.19770712 29.73563061 26.61537337 C 26.65199840 30.88592029 26.14290201 C 26.67189368 30.06156324 23.86831207 C 27.35745889 30.35013152 25.05515702 C 28.85183056 30.12889562 25.16215581 C 29.60190476 31.42974781 24.75798512 C 29.60334641 32.46532497 25.87655732 H 27.22454018 29.63924262 23.02654181 H 29.14061736 29.31879299 24.47303858 H 30.65653757 31.20015714 24.52805449 H 29.16828613 31.88175574 23.85753706 H 31.24627936 29.43648070 25.94279368 N 28.77035538 30.81306083 27.51914174 C 27.35056078 31.15700783 27.46226092 C 29.76717430 31.87460006 27.27768585 C 31.08039935 31.07666626 27.39642960 C 30.72353498 29.64288239 26.88722216 H 26.82750935 30.58424019 28.24870386 H 27.23997660 32.21675889 27.73590464 H 29.67628889 32.68160427 28.01643183 H 31.90350377 31.52842528 26.82825951 H 31.38560530 31.04214408 28.44882030 NAME = C20H16N2O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H16N2O2/c1-14-7-9-16(10-8-14)21-22-17-11-12-19(23)18(13-17)20(24)15-5-3-2-4-6-15/h2-13,23H,1H3/b22-21+ # SMILES : Cc1ccc(cc1)[N][N]c1ccc(c(c1)C(=O)c1ccccc1)O # Smarts: Unknown # Reference code: VEGLAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.59622994 31.70977781 42.78320025 C 19.69142318 33.71479607 41.92518328 O 18.29100549 32.46195420 43.43718642 H 19.14788622 31.91775886 43.34143310 C 20.79115325 32.77104383 42.14394952 C 18.46356230 33.50677137 42.63009932 C 22.16426355 33.03403025 41.62628258 C 17.40152604 34.42336498 42.47271117 H 16.48792804 34.24731165 43.03968270 C 22.88643634 31.95706613 41.08895985 H 22.40956007 30.97931648 41.03288223 C 22.78174248 34.29016055 41.73323919 C 24.79542703 33.39600728 40.73710753 H 25.81791857 33.53815435 40.38750812 C 24.09493517 34.46456157 41.29898135 C 24.18797264 32.14182526 40.63214574 H 24.73438627 31.30464703 40.19833319 N 17.94508386 37.52013453 39.80119783 N 18.91216239 36.71011768 39.92305852 C 18.70656168 35.67917642 40.85745968 C 19.76749096 34.79344354 41.02677463 H 20.65850115 34.94993271 40.42129286 C 18.14951482 38.55225299 38.86128883 C 19.39139442 39.76814812 37.18151654 H 20.29124118 39.88595804 36.57426608 C 19.30692106 38.71244619 38.07545007 H 20.12033667 37.99733860 38.18447561 C 17.09801882 39.46823976 38.72415044 H 16.20916505 39.32926993 39.33936695 C 18.34120619 40.69581413 37.03513841 C 17.51969621 35.48900144 41.60756165 H 16.70138263 36.19393034 41.46889623 H 22.24679682 35.12349809 42.18696799 C 17.19617317 40.52516143 37.82262999 H 24.57284094 35.43838696 41.40255420 C 18.45618690 41.83187333 36.05647235 H 19.32491325 42.46673799 36.28401451 H 17.56218172 42.46662983 36.06845896 H 18.59298910 41.46026411 35.03038561 NAME = C20H18BrNO5(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H18BrNO5/c1-12(23)27-11-17(18(26-2)13-7-9-14(21)10-8-13)22-19(24)15-5-3-4-6-16(15)20(22)25/h3-10,17-18H,11H2,1-2H3/t17-,18-/m0/s1 # SMILES : CO[C@H]([C@@H](N1C(=O)c2c(C1=O)cccc2)COC(=O)C)c1ccc(cc1)Br # Smarts: Unknown # Reference code: VEHYIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.39007758 14.09707981 19.63107553 O 15.88246620 13.31753905 21.98454676 C 18.21324220 9.57281239 19.25251530 C 18.05835683 10.27234761 18.05813143 H 17.72151341 9.76053617 17.15874269 C 18.34948056 11.63717168 18.03612614 H 18.23481450 12.19324957 17.10401026 C 18.78296868 12.30300337 19.18611201 C 18.93676758 11.57289955 20.37160404 H 19.28544161 12.07237518 21.27561227 C 18.65371377 10.21007918 20.41304410 H 18.76802302 9.64884819 21.33828467 C 19.08401668 13.78857152 19.14367748 H 18.99166101 14.13923094 18.10033599 C 21.42159573 13.66214649 18.75410754 H 21.43840166 12.56433654 18.64999994 H 21.30776769 14.11342253 17.75263987 H 16.39288022 13.31924939 19.66717306 O 18.47485818 16.53295841 17.80323006 O 18.51488001 16.19228561 22.40461925 O 15.79623248 15.10265102 20.57465670 N 18.45208674 16.00351289 20.07955474 C 18.11141787 14.58726448 20.03573271 H 18.24152268 14.23925701 21.07101052 C 18.61345324 16.85231557 18.97236181 C 18.96745414 18.18696779 19.53611093 C 19.24568035 19.38369528 18.89197349 H 19.23040324 19.45077507 17.80475187 C 18.63715634 16.68626578 21.29890151 C 16.64129634 14.38656906 19.64978820 H 16.42204614 14.81253593 18.66454343 C 15.54150531 14.45839898 21.75665962 C 14.83032226 15.37391195 22.71283642 H 14.28232202 14.78221625 23.45135710 H 14.16035838 16.06390623 22.18899042 H 15.59241255 15.97038227 23.23550334 H 22.36743911 13.99533835 19.19480284 C 19.54440603 20.49299630 19.69358388 H 19.76975489 21.45074910 19.22506459 C 19.55791171 20.39312677 21.09040513 H 19.79401179 21.27459222 21.68607556 C 19.27295541 19.18066595 21.73147128 H 19.28038493 19.09174125 22.81718080 C 18.98086342 18.08751980 20.92870261 NAME = C19H18BrFN4O5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H18BrFN4O5/c1-3-29-18(27)24-14-9-13(20)15(22-10-11-5-7-12(21)8-6-11)23-16(14)25(17(24)26)19(28)30-4-2/h5-9H,3-4,10H2,1-2H3,(H,22,23) # SMILES : CCOC(=O)n1c(=O)n(c2c1nc(NCc1ccc(cc1)F)c(c2)Br)C(=O)OCC # Smarts: Unknown # Reference code: VEJSAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 119, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.56203171 48.01491552 31.18770506 H 44.99858523 47.14036330 30.83658487 H 46.60142882 47.70990590 31.36050511 C 47.22426793 51.91128074 33.59381641 C 44.93138544 48.54411519 32.45589484 H 43.89269136 48.86843723 32.30436560 H 45.55263352 48.77345498 30.39541892 H 48.57204816 57.13248909 32.49553681 C 48.78634988 53.81283221 33.96209940 O 47.68076843 51.51961060 32.55189036 O 45.71840178 49.69619325 32.87493659 C 46.09429556 54.11348394 37.43192129 C 45.06047679 53.14197249 37.47456247 C 44.93940900 52.16486252 36.49271746 H 44.15694465 51.41381171 36.52539161 C 45.87077708 52.20208150 35.45920512 C 46.84149943 53.20606367 35.48297614 C 47.18141539 56.16521931 38.31591308 H 48.08244343 55.78958695 37.81635494 H 47.46177664 56.45008682 39.33921194 C 46.63715639 57.37462149 37.58006841 C 46.61517016 57.41366646 36.17738166 H 47.00271280 56.56546587 35.61426212 C 46.09342659 58.51482034 35.50024624 H 46.06988251 58.55622366 34.41213126 C 45.59510900 59.58005033 36.24225256 C 45.60262127 59.58018389 37.63111686 H 45.20824701 60.43639442 38.17585156 C 46.12791035 58.46769713 38.29058480 H 46.14521747 58.45762622 39.38200576 C 45.28372384 50.30573861 33.98070681 N 46.98342460 54.12417946 36.41730882 N 46.09451719 51.40742137 34.31868579 N 47.66520713 53.03111631 34.35912466 N 46.24710603 55.04857326 38.41688752 H 45.47375425 55.13103641 39.06848593 O 44.31970533 49.98793925 34.65054933 F 45.08885306 60.65674790 35.58807256 Br 43.80598492 53.16830222 38.91279465 H 50.60267355 55.47946126 34.13325446 C 49.53706258 56.62491384 32.62157786 H 50.33407370 57.36646144 32.47420739 H 49.63889701 55.85580614 31.84632808 O 49.76588499 53.35718676 33.42658254 C 49.65743550 56.02126321 34.00716356 H 49.56015321 56.78083904 34.79250013 O 48.55803787 55.10170124 34.27301290 NAME = C5H12O5:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- # SMILES : OC[C@H]([C@H]([C@H](CO)O)O)O # Smarts: Unknown # Reference code: RIBTOL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.91527678 28.15993925 32.59968678 O 28.14914505 29.37883331 34.88318672 C 29.31902794 29.51021497 32.83670717 C 30.54114104 29.02710045 35.05286942 H 28.20790721 27.99530956 33.25046248 H 30.83585419 28.53676243 36.94251776 H 31.34614708 28.94520630 32.37415313 H 31.51643861 29.45601001 34.77262853 H 30.51379105 27.96117123 34.77334968 O 29.70204725 30.78037056 30.15160870 C 30.43888491 29.61414126 30.56093653 H 29.71380572 30.82970217 29.18569598 H 31.42695230 29.58994364 30.07221333 O 31.23015031 30.98502427 32.39776259 O 30.30347814 29.18865509 36.46509392 C 30.63529065 29.72940958 32.06966946 C 29.41942573 29.78265396 34.34611654 H 30.80270449 31.63704230 31.81329677 H 28.30317803 29.25052655 35.83701680 H 28.55548071 30.20564127 32.44007073 H 29.56631771 30.86430017 34.50424359 NAME = C15H20O5(4):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H20O5/c1-6-3-11(18)13-9(5-16)15(19)20-14(13)12-7(2)10(17)4-8(6)12/h8-14,16-18H,1-5H2/t8-,9-,10-,11-,12-,13+,14+/m0/s1 # SMILES : OC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O # Smarts: Unknown # Reference code: VEKJUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.77112008 23.03837061 21.87490857 H 7.69256499 22.89393672 22.02096617 H 8.96906383 24.12229181 21.97191156 C 9.17588282 22.59116240 20.48880068 C 8.38688150 21.78738962 19.76306196 H 7.42843004 21.44639211 20.15688932 H 12.05431093 19.31318529 18.28971678 O 13.97095243 20.65965654 24.07453613 C 12.07429603 19.88354658 19.21762157 H 12.33579678 19.34935154 20.12989368 O 10.55306892 21.13400028 17.14190507 H 10.52145952 21.53627667 16.26050461 C 10.71328135 23.24721849 18.49448335 H 9.76077473 23.42588673 17.98051255 H 11.35949192 24.11355400 18.29488115 C 11.39351392 21.95725392 17.96638725 H 12.30037746 22.21957577 17.39221766 O 12.78491957 20.86770800 22.17363700 O 9.05614776 22.88154717 24.29115185 H 9.17623221 23.84465989 24.25059531 O 13.04145010 23.69230429 24.78348636 H 13.91676527 23.29257896 24.65318921 C 10.53123078 23.09201863 20.01912850 H 10.70469227 24.06108732 20.50912985 C 11.78553339 21.18594698 19.21368882 C 11.68967897 22.11189061 20.40828189 H 12.61766482 22.70898951 20.47880403 C 11.50095898 21.42331930 21.75295478 H 10.81282616 20.57033061 21.62859793 C 11.02281684 22.31245300 22.92119431 H 11.40520858 23.33882811 22.78361913 C 9.48998106 22.33115212 23.04098599 H 9.14575797 21.28402934 23.07520415 C 11.74322602 21.69999080 24.12967790 H 11.12077932 20.90772549 24.58394415 C 12.95925773 21.01421601 23.51488247 C 12.17005152 22.65991582 25.24630566 H 11.28386598 23.15754126 25.65620195 H 12.64275483 22.07724266 26.05303631 NAME = C12H2F8O:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H2F8O/c13-3-1-4(14)8(18)11(7(3)17)21-12-9(19)5(15)2-6(16)10(12)20/h1-2H # SMILES : Fc1c(F)cc(c(c1Oc1c(F)c(F)cc(c1F)F)F)F # Smarts: Unknown # Reference code: RIBVON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 34.16117411 34.83772309 45.13021615 C 34.70883185 35.00669464 40.56019863 C 35.63105080 34.60631476 46.97916958 C 35.27175190 35.22473594 45.78230650 H 34.44038687 34.52314814 39.62390287 F 33.49657297 37.64609123 42.76434575 F 32.83637208 36.44858708 40.41392781 C 35.40073021 36.25545390 42.98581592 C 34.26595931 36.66431617 42.27559193 C 33.93542006 36.04066293 41.07317111 F 36.61177524 33.61569271 40.79528636 F 37.30396506 34.83772309 43.11777930 C 36.75630732 35.00669464 47.68779683 C 35.83408838 34.60631476 41.26882588 C 36.19338727 35.22473594 42.46568896 H 37.02475230 34.52314814 48.62409258 F 37.96856620 37.64609123 45.48364971 F 38.62876708 36.44858708 47.83406765 O 35.73256959 36.95350834 44.12399773 C 36.06440896 36.25545390 45.26217953 C 37.19917986 36.66431617 45.97240352 C 37.52971911 36.04066293 47.17482435 NAME = C20H21NO:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H21NO/c1-20(2,3)17-10-8-15(9-11-17)12-21-13-16(14-22)18-6-4-5-7-19(18)21/h4-11,13-14H,12H2,1-3H3 # SMILES : O=Cc1cn(c2c1cccc2)Cc1ccc(cc1)C(C)(C)C # Smarts: Unknown # Reference code: VELPEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.83219420 16.04361417 29.08566194 H 19.06761879 15.72896508 28.37585044 H 20.93145753 17.18739079 27.61099178 C 24.50654309 16.49517512 27.51116026 C 24.95593543 15.61555215 26.52527088 H 25.44881818 14.69806034 26.84048185 C 24.77982324 15.88677958 25.16242869 C 24.12431542 17.08392861 24.82991622 H 23.95249766 17.33926044 23.78395982 C 23.66888342 17.96165522 25.80907363 H 23.15239425 18.87672856 25.51167682 C 25.25798211 14.93663275 24.05552583 C 25.95477680 13.68670438 24.61830436 H 25.28375023 13.09100777 25.25241264 H 26.28005234 13.04326039 23.78967789 H 26.84748953 13.94216703 25.20583362 C 24.04174780 14.47714226 23.22028634 H 23.52777945 15.32273764 22.74492562 H 24.36242898 13.79070119 22.42372837 H 23.31092059 13.95229192 23.85031144 C 26.26088229 15.68052607 23.14532465 H 27.13235841 16.02168512 23.72046590 H 26.61770315 15.01532424 22.34615882 H 25.80867770 16.56041186 22.66948241 N 22.94950594 18.04851319 29.45478890 O 22.76792278 16.59827105 33.85904443 C 23.59521365 18.11834701 30.65483549 H 24.50623282 18.70118200 30.75602384 C 22.91805620 17.37457226 31.61389020 C 21.77085549 16.80247573 30.94765120 C 20.71706735 15.97395365 31.35994558 H 20.66488118 15.63434437 32.39239632 C 19.75818598 15.60574669 30.42141730 C 20.86749582 16.86612976 28.64966379 C 21.82260929 17.23869613 29.59774623 C 23.34276955 17.24745378 32.99200302 H 24.28300526 17.80849507 33.23552002 C 23.38874368 18.66874903 28.21564082 H 22.56690180 19.27873832 27.81047668 H 24.19796335 19.36592383 28.47811480 C 23.85985893 17.68202488 27.16593969 H 24.65109284 16.23845915 28.56128391 NAME = C18H14Cl2N2O2S2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H14Cl2N2O2S2/c19-13-5-1-3-11(7-13)17-21(15(23)9-25-17)22-16(24)10-26-18(22)12-4-2-6-14(20)8-12/h1-8,17-18H,9-10H2/t17-,18-/m1/s1 # SMILES : Clc1cccc(c1)[C@H]1SCC(=O)N1N1C(=O)CS[C@@H]1c1cccc(c1)Cl # Smarts: Unknown # Reference code: VEMXOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 44.06393055 36.14787441 51.01686054 N 46.16850394 35.98441049 52.56342103 O 45.73984565 34.22208246 54.59454977 C 44.82012142 36.56959267 52.64294351 C 45.19925698 34.75770517 50.73692171 C 46.37365129 34.92434381 51.67948532 C 44.79061421 38.05886958 52.87891037 C 45.21052761 38.95855045 51.89326952 C 44.30775499 38.54183544 54.09818713 H 44.26807422 36.06265209 53.44777710 H 44.73179450 33.78798028 50.95927880 H 45.58281969 38.59189359 50.93894398 H 43.98411470 37.83673372 54.86426560 Cl 45.59498916 41.44551274 50.88838874 C 45.11682099 40.32483620 52.13441949 C 44.63062288 40.81829903 53.34660066 C 44.23470777 39.91562198 54.33029306 H 44.57412508 41.89171693 53.51431726 H 43.86468721 40.29054780 55.28366921 S 49.04406945 36.14787441 55.26713946 N 46.93949606 35.98441049 53.72057897 O 47.36815435 34.22208246 51.68945023 C 48.28787858 36.56959267 53.64105649 C 47.90874302 34.75770517 55.54707829 C 46.73434871 34.92434381 54.60451468 C 48.31738579 38.05886958 53.40508963 C 47.89747239 38.95855045 54.39073048 C 48.80024501 38.54183544 52.18581287 H 48.83992578 36.06265209 52.83622290 H 47.56165269 34.75193368 56.58620337 H 48.37620550 33.78798028 55.32472120 H 47.52518031 38.59189359 55.34505602 H 49.12388530 37.83673372 51.41973440 Cl 47.51301084 41.44551274 55.39561126 C 47.99117901 40.32483620 54.14958051 C 48.47737712 40.81829903 52.93739934 C 48.87329223 39.91562198 51.95370694 H 48.53387492 41.89171693 52.76968274 H 49.24331279 40.29054780 51.00033079 NAME = C21H17N2P:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H17N2P/c1-4-10-18(11-5-1)23-17-16-22-21(23)24(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H # SMILES : c1ccc(cc1)n1ccnc1P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VETGOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.75723210 19.43534411 25.14546620 C 17.57819027 21.01280917 22.04681156 C 16.55088178 21.18435231 24.30959043 C 15.59217069 20.16654646 24.29182284 C 14.50190183 20.23082360 25.15773088 C 14.37283126 21.29927817 26.04772883 C 15.33391675 22.31091967 26.06156608 C 16.41990932 22.26360878 25.18802062 H 16.62116021 21.02164587 21.53908834 H 13.52368619 21.34267989 26.72907900 H 15.23640595 23.15046541 26.74920531 H 17.15834428 23.06364531 25.17681666 C 21.41717126 19.04081898 25.22902295 C 22.66339296 18.44190894 25.05504092 C 23.80324715 19.23419323 24.90063526 H 20.52997071 18.42014029 25.36618270 H 22.74671063 17.35488056 25.04993182 H 24.78053727 18.76803082 24.77451112 C 19.01532007 21.11070501 23.74384127 C 18.87647554 20.95426238 21.59450595 C 21.29021562 20.43794241 25.22568007 C 23.68667340 20.62467832 24.91446615 C 22.43693478 21.22566641 25.07180894 C 19.90850333 22.90274309 25.75833176 C 20.03000077 23.84717994 24.72819685 C 20.23492572 25.19496940 25.02830192 C 20.33084022 25.61361598 26.35698569 P 19.59755928 21.10838229 25.48041104 N 17.66301046 21.11348500 23.42029689 N 19.75547650 21.01165010 22.64451822 H 19.22122734 20.87828548 20.56821081 H 24.57304626 21.24829899 24.79463345 H 22.35590154 22.31184442 25.06864539 H 19.97420580 23.52077971 23.68943724 H 20.32634009 25.92025186 24.21925008 C 20.21611994 24.67920239 27.38868379 C 19.99662694 23.33439666 27.09046115 H 20.49179256 26.66659008 26.58846323 H 20.28746694 25.00002429 28.42820082 H 19.88715196 22.60784394 27.89748295 NAME = C18H17FO4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H17FO4/c1-21-16-11-18(23-3)17(22-2)10-13(16)6-9-15(20)12-4-7-14(19)8-5-12/h4-11H,1-3H3/b9-6+ # SMILES : COc1cc(OC)c(cc1/C=C/C(=O)c1ccc(cc1)F)OC # Smarts: Unknown # Reference code: VETLEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.90429396 18.30660714 21.76968598 C 23.68584720 17.46124507 22.83793552 H 23.57444913 16.71229281 23.62759638 H 24.26892420 17.03227086 22.00778434 H 24.21147044 18.34118812 23.24110029 H 17.94992837 17.92899121 22.08853026 F 15.21736142 24.34385193 14.44304020 O 21.15101271 23.59537880 16.41246358 O 23.98974949 20.96171412 19.13101481 C 17.68649569 22.46780582 16.32462510 H 17.75302647 21.52336232 16.86250557 C 16.47427440 22.80657865 15.72541955 H 15.60074555 22.16031713 15.79380584 C 16.39540911 24.00218878 15.02130546 C 17.48444186 24.85853759 14.88620182 H 17.37710954 25.78497695 14.32404965 C 18.68809384 24.49518515 15.47906350 H 19.57044935 25.12724847 15.38628646 C 18.80881337 23.30354224 16.21244188 C 20.15272125 22.98202427 16.80548034 C 20.22408663 21.95285149 17.85452234 H 19.29195039 21.52346142 18.22035288 C 21.42161203 21.57101295 18.36777631 H 22.29991721 22.05731565 17.93950428 C 21.66836148 20.60187424 19.40798464 C 22.99758559 20.29996291 19.79141975 C 23.25412006 19.36129971 20.80054830 H 24.27681397 19.13695704 21.08575143 C 22.20440892 18.70742063 21.44558363 C 20.86099827 18.99409339 21.07967037 C 20.62594072 19.92290384 20.08186319 H 19.60115176 20.15113664 19.79981943 C 18.54798155 18.56889365 21.43244351 H 18.28230078 19.62371809 21.61089232 H 18.33506137 18.31346188 20.38136389 H 25.94628456 21.33935033 18.83860054 C 25.34084303 20.69944358 19.48771746 H 25.54046040 20.95843377 20.54000294 H 25.61025732 19.64571305 19.31060440 NAME = C21H19NO3S(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H19NO3S/c1-17-12-14-20(15-13-17)26(24,25)22-21(16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,22H,1H3 # SMILES : O=CC(c1ccccc1)(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: VETSIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.28334881 49.80221641 51.11741920 H 31.16933058 50.79338408 50.88760828 C 29.40709755 48.16306628 50.91490494 C 29.82339251 47.89982196 49.60624524 H 30.69647158 48.41281799 49.21017411 C 29.13755631 46.97345400 48.82083898 H 29.48641519 46.76817308 47.80897180 C 28.01643722 46.31231382 49.32286352 H 27.48235263 45.58988421 48.70598284 C 27.58474010 46.58090646 50.62260866 H 26.71107502 46.07040926 51.02753809 C 28.27363877 47.49922257 51.41297835 S 32.85860779 49.30920042 51.22328273 O 32.87012272 47.86308822 51.15590554 C 30.11127019 49.22995683 51.77216475 C 29.07416748 50.38150804 51.80745285 H 28.09443367 50.09281343 52.24620759 O 29.28377763 51.49249236 51.37382766 C 30.36898669 48.78555729 53.21882814 C 30.60258233 47.44393374 53.53832807 H 30.58077746 46.69208457 52.75170179 C 30.88557578 47.07178148 54.85210683 H 31.07433903 46.02374280 55.08448223 C 30.93731766 48.03342585 55.86191120 H 31.15831356 47.73962365 56.88788272 C 30.71683423 49.37494109 55.54935568 H 30.77178553 50.13663824 56.32657257 C 30.43544347 49.74730071 54.23637121 H 30.29475201 50.80289353 54.00020067 H 27.93773858 47.67859998 52.43470962 C 33.45676597 49.78084653 52.83814413 C 33.52837415 51.13573806 53.17862471 H 33.25052438 51.89980399 52.45310220 C 33.83124709 48.79992924 53.75167051 H 33.76518258 47.75168999 53.46900674 C 33.95854483 51.49719310 54.44912193 C 34.32969202 50.52618371 55.39477291 C 34.26578164 49.18005651 55.02131679 H 34.54890138 48.40951085 55.73954967 C 34.78444023 50.93338600 56.76991974 H 35.70261814 51.53654218 56.72206853 H 34.98885395 50.06029100 57.40091293 H 34.02467693 51.54684535 57.27506720 H 34.01013976 52.55408632 54.71571719 NAME = C18H20O6:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H20O6/c1-3-22-17(20)16(18(21)23-4-2)15(12-8-6-5-7-9-12)13-10-11-14(19)24-13/h5-11,13,15-16H,3-4H2,1-2H3/t13-,15+/m1/s1 # SMILES : CCOC(=O)C([C@@H](c1ccccc1)[C@H]1C=CC(=O)O1)C(=O)OCC # Smarts: Unknown # Reference code: VEWJEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.19939873 31.40558357 32.56134393 C 19.07139890 30.60354157 31.78110170 H 18.67093070 29.59691446 31.60228233 H 19.03594524 31.15875725 30.83528059 H 20.12049537 30.50484576 32.08726712 O 21.32396319 34.90599567 33.82186704 O 20.61667460 33.84274500 35.70863627 O 18.82048731 32.61807547 33.04992451 O 17.28626257 33.02042472 34.67262625 C 16.88230050 36.09203990 34.57652061 H 16.28168638 35.17389829 34.46895607 C 18.27822042 35.67912653 35.10810215 H 18.08084310 35.11488630 36.03199066 C 18.98162420 34.70025227 34.13685074 H 19.06696014 35.13971876 33.13517939 C 20.39043627 34.41309366 34.66122735 C 22.70400956 34.83500147 34.28675353 H 22.82783233 33.91728247 34.87482571 H 23.29231055 34.76226233 33.36452049 C 18.24155303 33.36821396 34.00946412 H 18.28239478 30.75656146 33.80979049 O 16.36955278 38.70262358 32.35892439 O 16.97281076 36.71307398 33.28002135 C 16.39625489 37.97894395 33.32452283 C 15.89111473 38.18191854 34.69830558 H 15.38973974 39.09463972 35.00297229 C 16.17424648 37.09783961 35.42794846 H 15.95433515 36.92656078 36.47935493 C 19.15128922 36.86927462 35.46426244 C 19.48898195 37.09104827 36.80542292 H 19.13822505 36.39054450 37.56468777 C 20.27960571 38.17841371 37.17741247 H 20.53557967 38.32823541 38.22630455 C 20.74297803 39.06778928 36.20728093 H 21.35882590 39.92020638 36.49360693 C 20.41664679 38.85534001 34.86712620 H 20.77554499 39.54277960 34.10119603 C 19.63413533 37.76243142 34.49603444 H 19.39976753 37.60781887 33.44406200 C 23.05982458 36.07253046 35.09013063 H 22.89827280 36.98404063 34.50212536 H 22.45457265 36.14020855 36.00223870 H 24.11824088 36.03046243 35.38188891 NAME = C3H3Cl3O2S:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C3H3Cl3O2S/c1-2(7)8-9-3(4,5)6/h1H3 # SMILES : CC(=O)OSC(Cl)(Cl)Cl # Smarts: Unknown # Reference code: QOWNUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 26.28490125 34.40685640 37.11228075 S 28.95916406 34.97189886 37.39318288 Cl 27.13000934 37.12045825 36.33669554 O 30.19400307 35.82347828 36.61818632 O 30.20433663 37.44050199 38.26024470 C 31.62444833 37.67488954 36.30322429 C 30.61047121 37.03361271 37.20773027 C 27.56612566 35.38503702 36.32618919 H 31.12800825 38.00044622 35.37910735 H 32.40074466 36.95436227 36.01982705 H 32.06660554 38.53697072 36.80878434 NAME = C18H15NO5Si:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H15NO5Si/c1-12-11-13(2)21-25(19(12)15-8-4-6-10-17(15)23-25)22-16-9-5-3-7-14(16)18(20)24-25/h3-11H,1-2H3 # SMILES : CC1=C[C](C)N2[Si]3(O1)(OC(=O)c1c(O3)cccc1)Oc1c2cccc1 # Smarts: Unknown # Reference code: VIJWUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.38349628 56.17999916 49.82819120 O 48.09265050 54.26742639 50.22211108 O 48.66277405 57.01743058 49.99064674 O 46.76585805 55.98670174 52.17592805 O 45.24634774 56.27463973 47.90816924 N 49.21101152 55.56077986 52.08432335 C 46.05489924 55.70130918 48.61255250 C 46.70233642 54.41486589 48.22201477 C 47.64388129 53.75797358 49.03735986 C 46.33241390 53.81993987 47.00602208 H 45.60129332 54.35003046 46.39647034 C 46.86912382 52.60350732 46.60536998 H 46.56788220 52.15504054 45.65957964 C 47.79556615 51.95619108 47.43186186 H 48.22107042 50.99808996 47.13220678 C 48.18194730 52.52813683 48.63887631 H 48.90409866 52.04251936 49.29410284 C 48.68958061 55.33440860 53.36428640 C 47.30406208 55.62626574 53.36069092 C 49.29065097 54.93708786 54.57073202 C 48.51765637 54.84996926 55.72830843 H 48.99031527 54.53664241 56.65816356 C 47.15417749 55.15740532 55.70661523 H 46.56594957 55.08564675 56.62086805 C 46.53813250 55.55038160 54.51937830 H 45.47774860 55.79152576 54.47068400 C 49.95386674 56.92152969 49.70830502 C 50.82035960 56.14116285 50.43908342 H 51.85825879 56.09385861 50.12126817 C 50.48077175 55.56271551 51.69137013 H 51.45696977 57.69350238 48.37065293 H 49.83604607 57.45444187 47.64731347 C 51.60741510 55.04499158 52.53588869 H 51.40251562 54.02678641 52.89163877 H 52.53586889 55.03402350 51.95663144 H 51.76806398 55.68244643 53.41771130 H 50.34370525 54.68815627 54.63005825 C 50.37987748 57.76252405 48.55171688 H 50.10909453 58.81100292 48.74119482 NAME = C11H10N4:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H10N4/c1-2-7-13-11(5-1)15-14-9-10-4-3-6-12-8-10/h1-9H,(H,13,15)/b14-9+ # SMILES : c1ccc(nc1)N/N=C/c1cccnc1 # Smarts: Unknown # Reference code: RIGBAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.88628569 49.31918067 48.85380035 C 39.50990487 50.10030109 52.95907929 C 38.70174171 49.20850531 51.01802986 H 39.03764554 48.76480422 48.41855819 H 40.10214374 48.84820149 46.40497758 H 39.35773499 50.27455724 54.02673542 H 37.89495463 48.66188430 50.51915820 N 41.70836667 49.29430528 44.70193557 C 43.82564308 50.27949571 44.10717934 C 42.65655938 49.58420519 43.80323733 H 44.56322933 50.48737136 43.33433205 H 42.46349944 49.23783340 42.78520865 N 40.89331091 49.67936286 48.12433382 N 40.88075493 49.36288399 46.82869365 C 39.82129129 49.62350972 50.27175672 C 40.82783977 50.32210625 50.96310273 C 40.66700102 50.56098170 52.32015438 C 41.90945771 49.70335611 45.96378401 C 43.04885702 50.41102867 46.38589456 C 44.01325477 50.69576548 45.42963850 H 41.71258954 50.66280053 50.42662665 H 41.42660134 51.09896689 52.88708975 H 43.15045517 50.71374991 47.42490365 H 44.91232252 51.24262421 45.71433933 NAME = C21H23BN2O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H23BN2O2/c1-20(2)21(3,4)26-22(25-20)18-15-24(17-13-9-6-10-14-17)23-19(18)16-11-7-5-8-12-16/h5-15H,1-4H3 # SMILES : CC1(C)OB(OC1(C)C)c1cn(nc1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VIRLEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.21413197 25.05804488 18.51509751 C 14.00964798 24.54059162 20.52832532 C 12.75764229 25.24201338 20.60431791 C 14.24840662 24.45667198 19.16395823 H 15.06117921 23.97503142 18.63373676 C 13.01880730 25.20767755 17.11965992 C 14.08845285 25.04553650 16.23081269 H 15.08997451 24.83606413 16.60229025 C 13.87224792 25.17914983 14.86063999 H 14.70958360 25.05340656 14.17465002 C 12.60249396 25.48644281 14.36916362 H 12.44032517 25.59488982 13.29741348 C 11.54492745 25.66115143 15.26419015 H 10.54993106 25.90579089 14.89279854 C 11.74366892 25.52164504 16.63552348 H 10.93165210 25.65556218 17.34573292 C 11.97628793 25.65752893 21.77953895 C 10.57294233 25.67950083 21.71190355 H 10.08669014 25.36272978 20.79031388 C 9.81495083 26.09300929 22.80462808 H 8.72683227 26.09780704 22.73657252 C 12.59812246 26.06852090 22.96840030 C 10.44404034 26.49428038 23.98546344 H 9.85099091 26.81606034 24.84161735 C 11.83799195 26.48183326 24.06063505 H 12.33840008 26.80207197 24.97486483 H 13.68410666 26.07064509 23.03508799 B 14.91257312 23.86633767 21.58080595 O 16.18888858 23.43163116 21.26886468 O 14.55325724 23.60166200 22.88485286 C 16.64968877 22.61621505 22.39193416 C 16.36511870 21.15692572 22.02094334 H 15.28995316 20.97391227 21.89764790 H 16.75356944 20.46131952 22.77617076 H 16.85771760 20.93465873 21.06606125 C 18.14736714 22.83297623 22.56978782 H 18.68498763 22.43980473 21.69756133 H 18.39406538 23.89556154 22.66867534 C 15.75532337 23.14718892 23.57976345 H 18.51392162 22.30317127 23.45984712 C 15.35471268 22.09410572 24.60531499 H 14.72834475 22.55348430 25.38038642 H 16.24230782 21.66877941 25.09369942 H 14.78223178 21.28031981 24.14763244 C 16.34029829 24.37648221 24.28440210 H 16.64727887 25.14683812 23.56503860 H 17.20554387 24.11705250 24.90815498 H 15.56775137 24.80755027 24.93360013 NAME = C18H21NO3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H21NO3/c1-17-8-11(20)9-18(2)15(17)13-7-5-4-6-12(13)14(10-17)19(18)16(21)22-3/h4-7,14-15H,8-10H2,1-3H3/t14-,15-,17+,18+/m1/s1 # SMILES : COC(=O)N1[C@@H]2C[C@]3([C@H]([C@]1(C)CC(=O)C3)c1c2cccc1)C # Smarts: Unknown # Reference code: VISFOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.81478845 19.40910601 31.34890557 C 30.67222017 20.05604852 32.20426685 C 29.83103954 17.97820009 31.47921671 H 29.11006537 17.61459553 30.74076026 H 29.53119837 17.67235740 32.48935034 H 30.83025989 17.57772729 31.26762224 H 33.26784207 23.61648461 29.54878494 H 29.97761613 23.36419242 29.31798657 H 31.24926766 22.14475438 29.49193684 H 31.49413007 25.42234182 29.27071548 N 30.64152076 21.40915716 32.01654968 C 33.00404251 23.58968013 30.61415065 C 31.50200985 23.89417349 30.81999009 C 31.14566161 23.75988895 32.33757108 H 31.73842986 24.47538623 32.92595912 C 31.48201640 22.31894477 32.84618533 C 30.62322023 22.85629554 30.04752581 C 29.74558915 22.07778175 31.04400467 H 29.15320712 21.31116690 30.54234843 C 28.89512937 23.06276935 31.80308178 C 29.67112272 23.99377302 32.50859776 C 29.05443677 24.98760473 33.26386625 H 29.65545374 25.71107821 33.81708580 C 27.65776065 25.04891656 33.30682783 H 27.16735635 25.82422510 33.89536325 C 26.88743280 24.12088556 32.60226856 H 25.79972995 24.17533575 32.64499813 C 27.50572154 23.11979177 31.84578201 H 26.90634192 22.39072524 31.29845447 C 31.21899763 25.31976964 30.32996673 H 30.15592168 25.57426388 30.42925085 H 31.79985463 26.05946315 30.90048838 C 31.14858546 22.19031554 34.34029418 H 30.07456921 22.32627353 34.51351400 H 31.44170671 21.20441985 34.71454114 H 31.68900215 22.95912370 34.90990460 O 34.03123899 21.42000019 30.54200939 C 33.41536122 22.24991410 31.18881190 H 33.59672515 24.36908515 31.12540828 C 32.98548451 22.01887610 32.62054655 H 33.21613846 20.98945102 32.91319006 H 33.56445421 22.70110581 33.26592814 NAME = C22H18Br2O2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H18Br2O2S/c1-14-13-17(23)18(15-9-5-3-6-10-15)19-20(24)21(16-11-7-4-8-12-16)27(25,26)22(14,19)2/h3-13,19H,1-2H3/t19-,22-/m0/s1 # SMILES : BrC1=C(c2ccccc2)[C@@H]2[C@@](C(=C1)C)(C)S(=O)(=O)C(=C2Br)c1ccccc1 # Smarts: Unknown # Reference code: VOFGUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.99853546 40.30210227 40.89476426 H 25.07983732 41.64769540 42.04098672 H 25.00417224 41.97539686 40.28971084 C 28.36224565 36.39924981 41.56289419 H 29.15565702 34.41521302 41.80737023 H 29.01524456 36.64284118 40.72562148 C 26.70280964 35.79641429 43.72393538 C 27.60943673 34.84487240 43.25419005 C 28.43996508 35.15087903 42.17389923 H 26.05388373 35.56319942 44.56777752 H 27.67191011 33.86698583 43.73132296 Br 26.72205042 37.77872652 38.74704872 Br 31.03617036 42.50368552 38.86165624 C 27.44613330 37.35960748 42.02695938 C 27.39159824 38.67014600 41.37326714 C 27.22118814 39.01798383 40.08922343 C 27.37441826 40.47941734 39.69504332 C 28.78675300 40.79162147 39.18306012 C 29.49140532 39.77142175 38.37010328 C 29.30595743 39.68593927 36.98476601 C 29.95353414 38.69547646 36.24711434 C 30.78835837 37.77786738 36.88692770 C 30.98303379 37.86129480 38.26693637 C 30.34058879 38.85361114 39.00599749 C 29.31483437 41.98681835 39.50752724 C 28.67354752 42.95210020 40.37601548 C 27.56530340 42.65363936 41.08480887 C 26.94311217 41.29204494 40.94613328 C 26.98333261 43.61660980 42.07541319 H 26.66150721 40.69391435 38.87841495 H 28.65215971 40.40229471 36.48702488 H 29.80472341 38.63957591 35.16879152 H 31.29147465 37.00229244 36.30970212 H 31.64331467 37.15458908 38.77008392 H 30.49313568 38.93307970 40.08269901 H 29.14623192 43.92651480 40.49061792 H 25.95829430 43.91677953 41.81216481 H 27.59791114 44.52151253 42.13783968 S 27.61140539 40.18097996 42.33821993 O 29.02575640 40.42990327 42.56784096 O 26.70222025 40.18415432 43.47943577 C 26.62036993 37.04984716 43.12048718 H 25.91880206 37.79431823 43.49136930 H 26.93299593 43.16754695 43.07989443 NAME = C16H17NO5S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H17NO5S/c1-10(18)16(8-13(19)21-2,9-14(20)22-3)15-17-11-6-4-5-7-12(11)23-15/h4-7H,8-9H2,1-3H3 # SMILES : COC(=O)CC(c1nc2c(s1)cccc2)(C(=O)C)CC(=O)OC # Smarts: Unknown # Reference code: VOHYOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.38590872 34.62860427 24.67849134 C 14.99700464 34.07212741 25.79492383 H 15.26972699 33.01728173 25.79009146 C 13.22604616 37.92114327 23.98897181 N 13.43044627 36.67574273 23.67324983 C 12.63732983 38.95102256 23.04440799 C 13.90501339 39.60104595 22.34961131 O 14.33816662 40.66354439 22.74285913 C 14.58459418 38.81114431 21.25672567 H 14.04905933 38.97194679 20.31030016 H 14.58697124 37.73445018 21.46735161 H 15.60808331 39.18000572 21.13990950 C 11.72529675 38.22078191 22.03873798 H 12.24637503 37.35708348 21.60460929 H 10.86814724 37.79944228 22.57984950 C 11.21949876 39.09109312 20.91560206 O 11.61264307 40.21016318 20.63963971 O 10.25296917 38.44569067 20.21899142 C 9.71042072 39.17487826 19.09836711 H 8.95970753 38.51299677 18.65870754 H 10.49676249 39.40571192 18.36911549 H 9.24944160 40.11163988 19.43469677 C 11.90309125 40.06644460 23.80939330 H 12.62104781 40.66709851 24.38053152 H 11.47550865 40.76848649 23.07715098 S 13.78997184 38.39226816 25.59786057 C 14.32230577 36.76227936 25.85789955 C 14.04126806 35.98812708 24.70079012 C 10.78686783 39.60929433 24.72358461 O 10.14442613 38.58064288 24.63634535 O 10.56219883 40.54824795 25.67754130 C 9.48103677 40.25199014 26.58533172 H 9.43801786 41.10170539 27.27182825 H 9.68278931 39.32265604 27.13196373 H 8.53494472 40.14729987 26.03996019 C 15.26904029 34.84947878 26.93486899 H 15.74895744 34.38899522 27.79791271 C 14.93553751 36.20007671 26.98107765 H 15.14879443 36.79716626 27.86646948 NAME = C15H24O5(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H24O5/c1-10(16)6-9-15(19)13(3,4)12(20-11(2)17)7-8-14(15,5)18/h6,9,12,18-19H,7-8H2,1-5H3/b9-6+/t12-,14+,15+/m0/s1 # SMILES : CC(=O)/C=C/[C@]1(O)[C@](C)(O)CC[C@@H](C1(C)C)OC(=O)C # Smarts: Unknown # Reference code: VOLYAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.56449856 45.27063865 46.48800796 H 49.23818371 46.16194130 47.88416452 H 50.29494847 45.72603963 46.53390091 O 47.93941324 47.40533414 45.34640284 C 49.74076187 48.54994299 46.31577287 C 48.91221274 47.34341096 46.09237374 H 50.41779983 51.27144531 46.87007180 H 49.41479108 49.42629216 45.75219131 C 50.13692706 50.80627360 49.16893114 H 49.93558073 51.76873356 48.67549120 H 50.01427255 50.98725856 50.24421012 H 49.36803820 50.08125248 48.87107631 O 53.54689893 48.32737387 47.55368704 O 51.25789179 50.92803554 46.52740240 C 54.06777798 50.69828574 47.25708794 C 53.13644349 49.53657168 46.87521773 C 51.65903589 49.83343297 47.35869732 C 50.81444319 48.60638706 47.11900174 C 53.17071557 49.30109670 45.36344733 H 53.79905924 51.57588962 46.65162766 H 55.09524953 50.42142730 46.97306498 H 54.35338399 48.01796004 47.11266167 H 51.14599701 47.71250291 47.64614383 H 52.81109963 50.17641736 44.81271648 H 54.20696221 49.10238197 45.04942018 H 52.55240203 48.43884631 45.08653722 O 52.55493393 51.80634546 50.51685572 O 51.73364982 53.87297758 49.99864746 C 51.55669532 50.26752668 48.89177482 C 52.57472116 51.41614762 49.11299938 C 54.00246275 51.05277344 48.74055811 C 51.80656642 49.10309583 49.87122658 C 52.11035787 53.05932365 50.81662488 C 52.12672903 53.27521438 52.30850051 H 52.25503497 52.28963487 48.53024449 H 54.65396688 51.91184360 48.95351660 H 54.35825342 50.21516000 49.35711114 H 51.83635849 49.49643483 50.89452414 H 52.74140886 48.57189028 49.67236103 H 50.98709814 48.37424921 49.82394255 H 52.97936765 52.77183058 52.77677860 H 52.14266071 54.34741649 52.52289501 H 51.20916942 52.84855700 52.73841150 NAME = C20H20Si:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H20Si/c1-3-9-17(10-4-1)19-13-7-15-21(19)16-8-14-20(21)18-11-5-2-6-12-18/h1-6,9-14H,7-8,15-16H2 # SMILES : C1C=C([Si@@]2(C1)CCC=C2c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VOMLOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.94360477 44.66337500 27.08349943 C 19.05990777 43.60848165 27.60311973 C 18.91895625 42.37372921 26.94205554 C 18.08795091 41.37683400 27.44831598 C 17.37962829 41.58375132 28.63428213 C 17.51778342 42.79668563 29.31138907 C 18.35268621 43.79142579 28.80562941 H 22.01603745 45.40796408 24.85212963 H 19.62284224 44.37125596 24.98333791 H 19.49351760 42.18877541 26.03416095 H 18.00229242 40.42645310 26.92059237 H 16.73378824 40.80152252 29.03284803 H 16.97382837 42.96863408 30.24063187 H 18.44675563 44.73608266 29.34135745 H 20.76493554 46.60071834 24.57780846 C 21.69403688 46.72491161 26.57726335 C 21.18228905 45.93438104 25.35001590 H 21.20453969 47.70941665 26.62861369 H 19.47685789 46.91808809 29.63865820 C 22.09055965 44.91196624 30.40306639 C 22.30615503 44.66337499 29.09190263 C 23.18985203 43.60848165 28.57228234 C 23.33080355 42.37372921 29.23334653 C 24.16180890 41.37683400 28.72708609 C 24.87013152 41.58375132 27.54111994 C 24.73197638 42.79668563 26.86401299 C 23.89707360 43.79142579 27.36977266 Si 21.12487990 45.72900320 28.08770103 H 20.23372236 45.40796408 31.32327244 H 22.62691757 44.37125596 31.19206416 H 22.75624221 42.18877541 30.14124112 H 24.24746739 40.42645310 29.25480970 H 25.51597157 40.80152252 27.14255403 H 25.27593143 42.96863408 25.93477020 H 23.80300417 44.73608266 26.83404462 C 20.55572292 46.72491161 29.59813872 C 21.06747076 45.93438104 30.82538617 H 21.04522012 47.70941665 29.54678837 H 22.77290191 46.91808809 26.53674387 H 21.48482427 46.60071834 31.59759361 NAME = C20H23AsO2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H23AsO2/c1-11-7-13(3)17(14(4)8-11)19(22)21-20(23)18-15(5)9-12(2)10-16(18)6/h7-10,22H,1-6H3 # SMILES : Cc1cc(C)c(c(c1)C)[C]([As]C(=O)c1c(C)cc(cc1C)C)O # Smarts: Unknown # Reference code: VONPUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 55.78269216 57.67055954 65.66158559 C 55.01811312 55.31800175 65.14727217 H 54.80815236 58.03125878 65.32523172 H 54.38851087 55.74858885 64.35792513 H 54.35050585 55.02102332 65.97064749 H 55.48029539 54.40306602 64.75562301 C 59.00753176 59.08833550 67.03968099 O 59.17088667 59.21988613 68.30346865 C 57.97148192 58.13207701 66.56374030 C 58.27200220 56.75362374 66.55055584 C 57.30604737 55.86501968 66.07117689 C 56.71869156 58.60224866 66.11877742 C 59.60131623 56.23773990 67.03681109 H 57.54154387 54.79875636 66.04875183 H 59.70203286 56.35823581 68.12471627 H 59.71510397 55.17291467 66.80238645 H 55.29731724 60.21214065 65.95568963 H 56.92101010 60.63019662 65.37576206 C 56.36825301 60.06880449 66.14282203 H 59.69662344 63.24241284 66.57719116 H 56.60891977 60.52909153 67.11048899 H 64.83879856 59.81192051 65.95569030 H 63.21516261 59.39379095 65.37566026 C 63.76784430 59.95519483 66.14276258 H 60.43935999 56.78146519 66.57724043 H 63.52714204 59.49487220 67.11040371 C 64.08086277 63.72414451 65.62440063 C 64.35331676 62.35345856 65.66158038 C 65.11784332 64.70604155 65.14731197 H 65.32787057 61.99279336 65.32523085 H 65.74746334 64.27548416 64.35796297 H 65.78543585 65.00301752 65.97070023 H 64.65564557 65.62097552 64.75567718 As 60.06806179 60.01191025 65.72101187 C 61.12846757 60.93558985 67.03955879 O 60.96494637 60.80430501 68.30343725 C 62.16452017 61.89186092 66.56369321 C 61.86397883 63.27031615 66.55054808 C 62.82991113 64.15895043 66.07118296 C 63.41733082 61.42173346 66.11872786 C 60.53464234 63.78616525 67.03677529 H 60.06812133 60.01229123 68.44794184 H 62.59438755 65.22520811 66.04878067 H 60.43390938 63.66567661 68.12467883 H 60.42083396 64.85098604 66.80233944 NAME = C20H18N4O2(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H18N4O2/c21-15-9-3-1-7-13(15)19(25)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22/h1-12H,21-22H2,(H,23,25)(H,24,26) # SMILES : O=C(c1ccccc1N)Nc1ccccc1NC(=O)c1ccccc1N # Smarts: Unknown # Reference code: VOQMUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.52039651 26.87596033 22.62157363 H 31.10134137 28.38270186 21.14771447 H 30.73537988 26.21267300 22.25789378 H 30.68390461 34.88761514 27.00283456 N 35.62911854 28.90624486 24.72353348 C 37.99735169 28.75278635 25.07501816 C 33.54342147 28.60198301 23.53779873 C 32.30112621 26.50124729 23.72410422 C 33.29362333 27.36460917 24.16278488 H 33.86276126 27.09199482 25.05262722 H 37.96524243 27.84768217 24.46613055 H 35.64680929 27.89331416 24.67485403 H 40.10056174 28.58330191 25.49544192 H 32.12234444 25.55928591 24.23911878 O 34.62733619 30.73067060 23.77460070 N 35.65124896 31.38891497 26.22388460 N 32.90113269 30.18383358 21.79314943 C 32.25268924 33.89107703 25.89222117 C 33.43681686 33.17519360 25.99777568 C 36.83211351 30.66216722 26.03553247 C 36.81253442 29.47900902 25.25878981 C 39.19345606 29.16623909 25.64877134 C 39.21593748 30.33656284 26.41048906 C 38.05350243 31.07557400 26.59393061 C 34.62001444 29.50230286 24.00958069 C 32.71814164 28.99522325 22.44021594 H 38.06495693 31.97937606 27.19570082 H 35.01804443 31.36686750 25.41844848 H 40.14543177 30.67951244 26.86365750 H 33.93265389 32.86723060 25.07800701 H 32.19540844 30.48759996 21.13667382 H 31.83388106 34.11853306 24.91342030 H 33.45919681 30.88310003 22.27950830 O 35.98287716 32.08461048 28.37979088 N 33.88417992 33.06355882 29.66988384 C 35.29241668 32.10479425 27.34647759 C 34.02063195 32.86807624 27.24145400 C 33.37757474 33.33346983 28.43049100 C 32.16676355 34.05222556 28.30292046 C 31.61555552 34.32410819 27.06276582 H 31.66937955 34.39783863 29.21094789 H 34.85061212 32.73372450 29.69017535 H 33.50363824 33.55938052 30.46396483 NAME = C16H21NO5:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H21NO5/c1-9(18)11-12(15(19)21-2)13(10-7-5-4-6-8-10)17-14(11)16(20)22-3/h4-9,11-14,17-18H,1-3H3/t9-,11-,12-,13-,14-/m0/s1 # SMILES : COC(=O)[C@@H]1[C@@H](N[C@@H]([C@H]1[C@@H](O)C)C(=O)OC)c1ccccc1 # Smarts: Unknown # Reference code: VORDIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.47960680 26.84294158 30.15946074 C 30.87525772 26.17162566 31.39076541 H 30.71348073 26.88996244 29.36670609 H 32.34248471 25.21020757 29.47158793 H 30.01635769 26.74618863 31.76373331 H 30.51994662 25.15976202 31.14763366 H 31.61148369 26.08433553 32.20133784 O 30.25450555 29.06174166 28.23201122 C 29.23570694 29.67495085 27.41552939 H 28.40966062 28.95868940 27.39389151 H 28.91025681 30.62537691 27.85566175 H 29.61314724 29.86149922 26.40258062 O 31.77604003 29.67478973 32.97494356 O 31.56501551 30.87567363 27.86208060 C 32.43859754 29.04466415 29.18781045 C 31.94290071 28.27443003 30.43849136 C 31.39396188 29.78922768 28.37251029 H 32.89474828 28.30388152 28.49208289 H 31.10068909 28.82866003 30.87522533 H 32.40112696 29.04166470 35.39307015 H 33.57293911 27.37064134 31.61029718 O 33.58405984 28.53445504 33.73500818 N 33.39798762 29.98260181 29.74360138 C 33.12751518 28.35557996 31.43089201 C 34.20932848 29.24611472 30.69995610 C 35.03091958 30.15018367 31.59033779 C 36.27319314 29.71684898 32.06701261 C 37.01645749 30.50786233 32.94244285 C 36.52608699 31.75125931 33.34697149 C 35.29309023 32.19651444 32.86584300 C 34.54872079 31.40240197 31.99282998 C 32.71876542 28.93670084 32.76970679 C 33.42076572 29.17918545 35.01341541 H 33.93766161 30.48281489 29.03947908 H 34.90104421 28.52773803 30.21275087 H 36.65578416 28.74382746 31.75312061 H 37.98203288 30.15578660 33.30611048 H 37.10659377 32.37381596 34.02804544 H 34.90754783 33.16972053 33.17101693 H 33.58396473 31.73990083 31.61600489 H 34.14950958 28.70327015 35.67517088 H 33.63317015 30.25190326 34.91972170 NAME = C16H20N4O4S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H20N4O4S/c1-16(2)14(19-15(17)23)20-12(22)11(13(20)25-16)18-10(21)8-24-9-6-4-3-5-7-9/h3-7,11,13-14H,8H2,1-2H3,(H,18,21)(H3,17,19,23)/t11-,13-,14-/m1/s1 # SMILES : O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2NC(=O)N)(C)C)COc1ccccc1 # Smarts: Unknown # Reference code: BARFIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.44556583 29.82279296 39.52341418 H 34.51365857 30.45941597 41.75863716 H 35.15528762 28.02043465 41.83625289 C 35.55663188 30.75407486 41.94834890 H 35.68253835 30.89965724 43.02827362 N 36.28257028 26.21552264 38.46714670 H 37.20536236 26.16105066 38.04962957 H 35.57544764 25.65924004 38.00036885 S 38.28763955 30.09573551 41.83715745 C 36.50990450 29.66214043 41.44451701 C 36.46297098 29.59717436 39.86931142 C 36.17185437 28.32999991 42.11587276 N 36.81291196 28.32397393 39.29139831 C 35.81374807 27.45253217 38.88401953 H 39.50619660 30.35826841 39.76659112 H 36.20305365 28.43495313 43.20813679 H 36.86796296 27.53240285 41.83468744 H 37.72496936 27.94244502 39.52127713 O 36.17315668 32.63387006 38.89056922 N 37.37203544 30.63801160 39.41777278 C 38.61152574 30.82427144 40.19519743 C 38.49655699 32.36813068 39.91632730 C 37.12910089 32.00597595 39.28153744 N 38.37764317 33.26703112 41.02547564 C 39.45291534 33.51166175 41.83760554 O 40.56025995 33.04516555 41.61606799 C 39.11613908 34.34912618 43.07186591 O 40.24372024 35.13659120 43.38914085 C 40.21667013 35.84800471 44.55994710 C 39.13171214 35.88968472 45.44417145 C 41.38272243 36.57260096 44.84563976 H 39.26668990 32.70902471 39.20911432 H 35.72320361 31.71969439 41.45783916 H 37.47645765 33.69236895 41.21343780 H 38.22636987 34.98066896 42.89478503 H 38.87719778 33.64310408 43.88910118 H 38.21491974 35.34057427 45.23970978 H 42.21250977 36.52119013 44.14203277 C 39.22767435 36.65508021 46.61131805 C 40.38310839 37.37577153 46.90166241 C 41.46000520 37.32902416 46.00891289 H 38.37965282 36.68281852 47.29588139 H 40.44783483 37.96922963 47.81259789 H 42.37158729 37.88710175 46.22296230 NAME = C12H12:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H12/c1-11-7-3-5-9-12(2)10-6-4-8-11/h1-2,7-10H2 # SMILES : C=C1CC#CCC(=C)CC#CC1 # Smarts: Unknown # Reference code: VUPMOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.81552327 18.12563159 17.37888398 H 22.27087713 18.75970190 17.54125195 H 27.04589971 17.22029585 16.79737352 H 27.68144300 18.24114846 14.81055099 C 24.25041996 18.31495539 18.07698613 C 22.90196689 18.73669515 18.44809809 C 22.86325669 20.10635631 19.11734819 C 22.44665301 20.23768315 20.37999497 H 22.44095980 18.00112750 19.12430133 H 27.44357605 18.07690319 18.28681863 H 22.14169945 19.37437100 20.97243758 C 25.83021468 21.13877787 17.59997331 C 27.17866775 20.71703811 17.22886135 C 27.21737795 19.34737696 16.55961124 C 27.63398157 19.21605012 15.29696445 H 27.63967484 21.45260576 16.55265811 H 22.63705859 21.37683008 17.39014081 H 27.93893521 20.07936226 14.70452186 C 24.67127320 21.31896072 17.90240315 C 23.26511137 21.32810168 18.29807546 H 27.80975751 20.69403136 18.13570749 H 23.03473493 22.23343742 18.87958592 H 22.39919166 21.21258480 20.86640845 NAME = C15H23NO5SSi:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C15H23NO5SSi/c1-9-10(13(18)20-2)11(15(9,22-3)23(4,5)6)12(17)16-7-8-21-14(16)19/h10-11H,1,7-8H2,2-6H3/t10-,11-,15+/m1/s1 # SMILES : COC(=O)[C@@H]1C(=C)[C@]([C@H]1C(=O)N1CCOC1=O)(SC)[Si](C)(C)C # Smarts: Unknown # Reference code: VURVUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.00288229 56.37522763 58.66624143 O 50.77394763 59.80697693 57.66484863 O 48.60896357 63.39356478 57.04746741 O 50.67414256 64.11538504 56.48354106 O 46.21037850 59.66180190 57.38979862 O 46.44598506 57.80140541 58.67050953 N 50.50115084 61.99442387 57.19716923 C 48.70988654 60.79029243 58.42848946 C 48.76533544 61.15183610 59.99353406 C 48.17481670 59.39490043 58.79515630 C 50.04056875 60.78700772 57.72999640 C 49.79081198 63.17869870 56.93792332 C 46.84654577 59.00591957 58.18775910 C 45.16476917 57.34533237 58.18865249 C 45.98401875 62.47108454 59.55860473 H 47.98957529 61.40745230 57.88410565 H 48.91151996 58.60484637 58.58123941 H 44.37357361 58.05108934 58.47052883 H 51.39949928 59.46107724 59.98374347 H 48.54371012 64.47116016 59.21426340 H 45.50586763 61.48981233 59.67545909 H 45.28046035 63.23294029 59.92447188 H 46.14420575 62.64873055 58.48811495 S 50.37878754 61.54464032 60.75733193 Si 47.57655009 62.59085574 60.54757372 C 48.19194729 59.77428138 60.27373245 C 47.86558402 59.09771890 61.37549158 C 51.21696458 59.94245533 60.94965544 C 48.38945472 64.26546805 60.27960429 C 47.19264842 62.38160180 62.37906081 H 48.00414894 59.52548118 62.36737926 H 47.45669430 58.09031139 61.30680875 H 50.64578301 59.27565013 61.60539738 H 47.72365587 65.04377013 60.68066083 H 49.35057032 64.34699535 60.80378611 H 46.57910089 61.49208767 62.56892888 H 48.10910312 62.31232186 62.97897067 H 46.62644229 63.25881477 62.72417680 C 51.87998656 62.10035751 56.72867489 C 52.02776038 63.61775281 56.60865534 H 52.56543822 61.65198486 57.45560274 H 52.00460415 61.58038913 55.76759096 H 52.58673309 63.93622675 55.72320738 H 52.47413067 64.06491008 57.50816910 H 52.17483744 60.18216538 61.42772345 NAME = C18H17NO4(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H17NO4/c1-13-17(20)23-16(15-10-6-3-7-11-15)19(13)18(21)22-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/t13-,16-/m0/s1 # SMILES : O=C(N1[C@@H](C)C(=O)O[C@H]1c1ccccc1)OCc1ccccc1 # Smarts: Unknown # Reference code: VUSTAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.55419099 35.75127407 27.41210193 H 21.95554394 35.77377573 28.32325021 C 21.98415210 35.34416973 26.20543383 H 20.93313148 35.05684755 26.17205887 C 22.75586820 35.31134288 25.04258559 H 22.30938722 34.99684199 24.09912399 C 24.10079486 35.68298203 25.09028110 H 24.70942656 35.65148627 24.18685248 C 24.66970516 36.08652567 26.29659059 H 25.72445936 36.36277729 26.33503025 C 23.90282619 36.12746869 27.46743212 C 24.53614653 36.50524259 28.77884665 H 25.35902244 37.21567059 28.64198984 H 23.80662413 36.91580064 29.48714204 O 25.16238044 35.33428699 29.37824387 O 23.33396243 34.95982125 30.72822694 C 24.35109008 34.57465500 30.17478314 N 24.85799441 33.30923858 30.26446444 C 24.36778637 32.32394454 31.21497305 C 22.97521775 31.75914526 30.92038739 H 22.23187184 32.56162619 30.97039747 H 22.94074591 31.29468953 29.92660597 C 25.43733447 31.24026160 31.12079907 C 24.72733270 32.48048305 27.44970649 H 23.81752747 32.41522657 28.04459581 C 24.66059943 32.34076348 26.06531863 H 23.69890438 32.15857269 25.58737304 H 24.38195716 32.73822213 32.23671281 H 22.73206596 30.99346435 31.66703303 O 26.36267589 31.58566149 30.17313771 C 26.07343455 32.87290412 29.57474127 H 26.92195853 33.53141045 29.81700870 C 25.95159184 32.73979730 28.07205052 C 25.81636741 32.45936756 25.29182444 H 25.76083263 32.35638182 24.20822574 C 27.03984487 32.72649558 25.90748856 H 27.94429419 32.82881411 25.30803637 C 27.10450491 32.87061998 27.29313182 H 28.05877044 33.08763497 27.77601987 NAME = C22H22N2S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H22N2S/c1-15-12-18(14-16-8-4-2-5-9-16)21-19(13-15)20(23-22(25)24-21)17-10-6-3-7-11-17/h2-11,14-15,20H,12-13H2,1H3,(H2,23,24,25)/b18-14+/t15-,20+/m1/s1 # SMILES : S=C1N[C@@H](c2ccccc2)C2=C(N1)/C(=C/c1ccccc1)/C[C@H](C2)C # Smarts: Unknown # Reference code: VUXZIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.39442983 37.48918549 34.73209726 H 19.51348311 36.52634914 34.32544023 H 21.98255033 36.61521643 34.44763029 C 22.06485547 38.65674767 35.14970661 C 21.27923489 39.75849278 35.54294323 C 19.88825527 39.70432120 35.48098055 C 19.24373667 38.55037437 35.03123904 H 21.75989228 40.65154730 35.93847390 H 19.30253848 40.56682837 35.79961040 H 18.15574544 38.51153624 34.98404645 H 28.80582320 37.21185373 31.03911786 H 27.78052129 37.81707744 33.20963366 H 25.61179905 37.74401299 36.28405071 S 27.99818693 36.85414027 37.21060245 N 26.28771760 38.32778904 35.80670520 N 28.47674756 39.04331068 35.76860418 C 27.57966690 38.12736585 36.21241020 C 28.24079274 40.05448440 34.73544019 C 26.76366794 40.31953661 34.58384223 C 26.37313308 41.53774834 33.80475759 C 24.93204746 41.48192459 33.29479998 C 23.99934646 41.00344918 34.41806912 C 24.40440787 39.64759605 34.93944854 C 25.85049997 39.45309974 35.09323454 C 28.88030099 39.66922127 33.40130696 C 29.82596734 40.50719785 32.80389580 C 30.40078114 40.17086053 31.57597482 C 30.03470426 38.98590742 30.93843951 C 29.09238790 38.14074067 31.53219208 C 28.51586716 38.48101716 32.75386146 C 24.47744389 42.82128752 32.71619877 C 23.52763208 38.64140585 35.19989110 H 28.73077637 40.98825413 35.06874942 H 26.50920245 42.43746444 34.43798962 H 27.06362055 41.67030194 32.95592222 H 24.89484205 40.72366824 32.49351043 H 24.01940995 41.74631834 35.23664018 H 22.96629338 40.96855540 34.05033488 H 30.11505654 41.43281168 33.30598361 H 31.13701499 40.83331713 31.12064857 H 30.48343164 38.71769859 29.98217596 H 25.14842116 43.15572011 31.91256174 H 24.46751401 43.60420218 33.48957604 H 23.46385726 42.75220971 32.29801284 H 23.93401879 37.64978755 35.41844708 H 29.43764961 38.82742792 36.01146371 NAME = C17H22O6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H22O6/c1-8-10-7-12(20-9(2)18)17(4)11(22-17)5-6-16(3)14(23-16)13(10)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11+,12+,13-,14+,16+,17-/m0/s1 # SMILES : CC(=O)O[C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2O[C@@]2(CC[C@@H]2[C@]1(C)O2)C # Smarts: Unknown # Reference code: WADLUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.84319580 17.15956145 15.63825837 H 9.20606994 16.49979068 15.76275256 H 9.76087225 17.69390536 16.94688658 C 8.46401531 20.60545032 16.94405341 H 8.66187270 21.30430290 16.12172527 C 7.50963185 19.48891961 16.58531832 H 6.48807847 19.89881245 16.57732167 H 7.51464217 18.71173120 17.36114902 C 7.80378883 18.87526204 15.20056941 H 7.17221224 17.98443885 15.06062253 H 7.52240269 19.58356153 14.40799872 C 9.26022352 18.49254039 14.98766528 C 10.12036187 19.49609867 14.31383517 H 9.62931298 20.42365519 13.98769227 C 11.58249484 19.70962085 14.58366702 H 12.06315605 18.80691512 14.98924046 C 11.80914691 20.93644673 15.50179999 C 11.87663781 20.65775882 17.01622258 H 11.81477789 19.57622412 17.19950148 H 12.85796200 20.97216532 17.39203744 C 9.49993384 20.55063836 18.00344296 C 13.15214370 21.04536295 13.49052608 O 9.65889183 18.34309843 13.60226396 O 8.28398377 21.29847999 18.19648165 O 12.25162795 20.01797299 13.32938036 C 9.65203065 19.39743613 18.97136131 H 8.76128566 18.76167195 18.98972460 H 9.78999395 19.80296665 19.98377503 H 10.52392218 18.77009370 18.74598359 H 10.96722825 21.62515991 15.31455980 C 10.79093188 21.36417196 17.86286852 C 13.02120251 21.57620932 14.88145602 C 11.24479382 23.70275350 17.67034483 C 10.80359222 24.95964332 16.97258560 H 11.19385424 25.83037441 17.50615057 H 9.71208609 25.00777813 16.89427289 H 11.21507893 24.95987266 15.95283346 O 13.88726046 21.39887670 12.60166540 O 10.46017910 22.65095529 17.29665325 O 12.18111861 23.60694948 18.43678637 H 11.19865547 21.54403381 18.86830484 C 13.88385980 22.46154790 15.38784125 H 14.70533678 22.81923697 14.76687497 H 13.80564256 22.84497552 16.40535146 NAME = C19H21N3O6(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H21N3O6/c1-27-15-8-7-14(17(24)9-15)10-20-22-18(25)16(11-23)21-19(26)28-12-13-5-3-2-4-6-13/h2-10,16,23-24H,11-12H2,1H3,(H,21,26)(H,22,25)/b20-10+/t16-/m0/s1 # SMILES : OC[C@@H](C(=O)N/N=C/c1ccc(cc1O)OC)NC(=O)OCc1ccccc1 # Smarts: Unknown # Reference code: WADNUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.98749257 65.82823646 68.39157919 O 42.30449891 70.70466857 68.72922151 C 44.29616740 67.59901134 68.52557413 C 43.17280436 68.43604845 68.55982945 H 42.19478294 67.96780890 68.48360911 C 43.33471368 69.81620526 68.68741237 C 44.62265390 70.38332161 68.78282810 C 40.97494383 70.19627248 68.63601095 H 40.81067919 69.67341595 67.68116905 H 40.31969536 71.07090607 68.68920857 H 40.74550049 69.51581044 69.47054433 O 46.77706278 63.29967604 68.09545314 O 50.60060765 65.30933678 67.82455076 H 51.29294680 65.15850437 68.48718202 C 50.20092654 64.02781679 67.30800215 H 51.07206137 63.37472676 67.16447273 H 49.73786661 64.21648993 66.33046117 O 49.43189634 59.73837887 67.96279117 N 49.01808981 61.92978215 67.85545996 H 48.04811679 61.66202584 67.68452846 C 47.80060382 63.95412790 68.25339316 C 49.20125572 63.30692596 68.24364908 H 49.61763135 63.35336639 69.26743731 C 49.91815685 60.98077565 68.24497759 C 50.58515989 58.65022224 70.88619221 H 51.38027096 59.38259491 70.74604105 C 49.20329454 57.29926687 72.34139004 H 48.92928728 56.96772783 73.34301010 C 50.23272030 58.22653288 72.16763273 H 50.76432667 58.62028979 73.03409719 O 51.01082473 61.21891109 68.74446646 C 50.27046683 58.62301332 68.38051113 H 51.32061085 58.93340405 68.32312984 H 50.07229245 57.84583071 67.63304782 C 49.91170349 58.15003712 69.76365069 C 48.88201330 57.21850058 69.94784455 H 48.35355494 56.82372457 69.07840095 C 48.52759474 56.79489341 71.22841351 H 47.72534043 56.06851199 71.35855947 N 46.68457526 66.03461558 68.47295218 N 47.83343932 65.30873336 68.45424815 H 48.75088058 65.77470080 68.46169011 C 45.60529435 68.15443722 68.62110843 H 44.71773778 71.46269491 68.88089963 C 45.72535159 69.55535416 68.74859467 H 46.72472282 69.98787851 68.82100003 C 46.77840095 67.32580995 68.58836478 H 47.76050878 67.82070400 68.66230406 NAME = C18H22O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H22O/c1-12-4-2-3-5-16(12)17(19)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3/t13-,14+,15-,18- # SMILES : Cc1ccccc1C(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 # Smarts: Unknown # Reference code: WAFBUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.88123368 27.76623656 39.19353635 C 38.17265293 28.11513168 36.91750655 C 36.86617991 27.91839429 36.11574250 H 36.42102245 26.93909982 36.35342417 H 36.12409330 28.67850679 36.40025344 C 37.15598674 28.00510924 34.60569048 H 36.21522369 27.85798351 34.05297780 C 37.73709411 29.39153686 34.27531180 H 37.01161831 30.17885444 34.53602595 C 39.04762875 29.59716617 35.05576164 H 39.46296782 30.59175146 34.82925729 C 38.16761042 26.91594372 34.20769581 H 37.75301685 25.91736674 34.42034033 C 38.76333387 29.51366651 36.56573733 H 38.05568561 30.30683426 36.85235215 C 37.96802827 28.06530646 38.43917165 C 36.60879314 28.39866643 39.00708428 C 36.20369312 29.73227770 39.12713023 H 36.87036230 30.52987328 38.79954951 C 34.96251429 30.05155903 39.67784484 H 34.66184854 31.09467061 39.77368038 C 34.11471547 29.02944961 40.10075925 H 33.13920223 29.26504729 40.52594051 C 34.51948970 27.69952267 39.98270699 H 33.85494453 26.90165011 40.31860922 C 35.76580909 27.35761900 39.44571917 C 36.19255722 25.91521205 39.35802822 H 35.36484167 25.24516969 39.61874854 H 37.02894156 25.70875369 40.04040585 H 36.53592033 25.64782339 38.34815172 H 38.36091099 26.95630376 33.12386011 C 40.05978636 28.50851440 34.65939789 H 41.00926174 28.65856213 35.19725956 H 40.28679818 28.57869961 33.58368986 C 39.47675166 27.12306310 34.99009185 H 40.20189758 26.34190886 34.71382929 C 39.19525137 27.03393835 36.49881039 H 40.11871979 27.16045009 37.07982399 H 38.79767562 26.03811568 36.75311365 H 39.68537801 29.67144236 37.14512377 NAME = C19H20N2O5:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H20N2O5/c1-25-17(23)14-9-12-11-5-3-4-6-13(11)20-16(12)19(18(24)26-2)10-21(14)8-7-15(19)22/h3-6,14,20H,7-10H2,1-2H3/t14-,19-/m0/s1 # SMILES : COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@]2(CN1CCC2=O)C(=O)OC # Smarts: Unknown # Reference code: WAGYOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.18851215 42.15364767 42.19676953 H 55.27219151 39.91214179 42.12543225 O 49.12098864 39.87676277 49.05822202 O 47.64030108 39.09941958 47.51951693 H 47.31011405 41.11776541 45.30556411 C 51.61220461 41.19964390 45.73144551 C 50.91768814 40.49605060 46.85543831 H 51.18211918 40.90934995 47.83946168 H 51.24960133 39.44883303 46.88983765 C 49.39104918 40.48912119 46.70606499 H 49.13084276 39.92538308 45.79744303 C 52.59895960 40.61808699 44.86288610 C 53.22157682 39.35906548 44.80103347 H 52.97053201 38.57653704 45.51801910 C 54.17187478 39.12529503 43.81450203 H 54.66126818 38.15333434 43.75751225 C 54.52049284 40.12602503 42.88469223 C 52.95941383 41.60911704 43.90586033 C 48.74310856 39.79063494 47.90846532 C 46.88505836 38.49797889 48.59313483 H 46.51373697 39.26980324 49.27859333 H 47.50856626 37.79170725 49.15461955 H 46.05310012 37.97867517 48.10992351 O 49.25858149 44.86867270 44.05408407 O 50.65249496 45.52913118 47.09737879 O 52.00300879 45.27052641 45.30025849 N 48.77160275 41.82011915 46.61841961 N 52.20036463 42.72350949 44.17113819 C 49.39768658 43.77816805 44.57769681 C 48.56032563 42.56983533 44.23932932 H 49.21028412 41.77568549 43.84206167 H 47.83201936 42.85328401 43.46986309 C 47.85167078 42.04624518 45.52453130 H 47.10058651 42.79013330 45.83642044 C 49.54874468 42.98769103 46.94585906 H 50.20216116 42.79490997 47.80260438 H 48.87598511 43.80034149 47.25015896 C 50.40954991 43.52897617 45.73731730 C 51.40838527 42.49745713 45.28832573 C 51.01883169 44.87680593 46.14418285 C 52.55727615 46.57595452 45.57465927 H 52.98304124 46.60756947 46.58433333 H 51.77822962 47.34200413 45.48399543 H 53.33592353 46.72550771 44.82203334 H 52.33867367 43.64494340 43.77448669 NAME = C19H15NO4S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H15NO4S/c1-2-3-10-25(24)18-14(19(23)20-25)9-8-13-15(18)17(22)12-7-5-4-6-11(12)16(13)21/h4-9H,2-3,10H2,1H3 # SMILES : CCCC[S@]1([O])[N]C(=O)c2c1c1c(cc2)C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: WAKKOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 23.43674645 24.60113168 23.99283232 C 23.46681643 24.12161035 25.29240632 O 27.21247162 18.91386994 26.34215366 C 25.48694351 21.10452420 26.52247570 C 26.12910623 20.76180579 25.32261111 C 27.01381795 19.55692455 25.31529996 C 27.62343073 19.16106509 24.01838830 C 28.39554878 17.99484702 23.95631991 C 28.97320500 17.60274977 22.75280497 C 28.79110270 18.37656716 21.59978164 C 28.03464960 19.54274108 21.65344798 C 27.44333645 19.94151487 22.85898741 H 25.68415782 20.48270438 27.39502179 H 28.52572365 17.41231132 24.86745220 H 29.56845420 16.69102605 22.70758445 H 29.24324867 18.06536122 20.65838462 H 27.88328943 20.16347978 20.77138861 H 25.12464744 27.62873113 19.29320538 H 26.44409932 28.68434909 19.83210255 S 24.34732056 23.75068862 23.02221628 O 23.70705562 23.08065382 21.90271244 O 26.59917408 21.94795912 21.91777886 C 25.05470854 22.61298747 24.24679231 C 24.40518078 22.93695095 25.42895836 C 24.62504410 22.19408626 26.58799548 C 26.65227005 21.19719948 22.88999553 C 25.93446567 21.52816157 24.15025505 C 25.64376075 24.85411858 22.43960413 C 25.06768806 25.97138442 21.56819553 C 26.17620769 26.90400066 21.06359567 C 25.63519697 28.02882945 20.18048807 H 24.91240006 28.65174364 20.72580700 H 24.11364832 22.47604775 27.50811810 H 26.12461231 25.24017742 23.34965929 H 26.34199756 24.20733022 21.89448779 H 24.53763659 25.52653157 20.71338032 H 24.32622961 26.54376314 22.14376838 H 26.92086903 26.31654006 20.50281362 H 26.71138396 27.33465726 21.92535540 NAME = HNS8:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/HNS8/c1-2-4-6-8-9-7-5-3-1/h1H # SMILES : N1SSSSSSSS1 # Smarts: Unknown # Reference code: RACWIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 135, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.54261392 31.31968337 33.82731006 S 23.54603677 27.76389450 35.77904672 S 22.65895358 28.97320377 34.32384400 S 21.89136859 30.65743949 35.26419178 S 23.47633292 31.77009512 36.01384001 S 24.55549816 32.56576506 34.44031524 S 26.92006198 30.65708200 34.56496356 S 26.39287946 29.51656587 36.21378710 S 25.58263581 27.75314310 35.44991008 NAME = C16H13F3N4O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H13F3N4O4/c1-2-27-14(25)10-8-20-23-13(10)22-21-12(15(23,26)16(17,18)19)11(24)9-6-4-3-5-7-9/h3-8,22,26H,2H2,1H3/t15-/m0/s1 # SMILES : CCOC(=O)c1cnn2c1NN=C([C@]2(O)C(F)(F)F)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: WARWES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.89676955 44.51727346 42.89962618 N 41.27342843 43.47133321 42.92616579 N 41.84386328 44.02178171 41.86076129 C 37.83852638 43.59688553 43.85798643 C 39.09788531 42.99160227 44.11203808 C 39.94519955 43.63182801 43.20652786 C 41.16860234 44.89295601 41.15848695 H 41.77927018 42.73968002 43.42439940 O 38.57600018 41.45466229 45.79442602 O 40.72367174 41.54830563 45.03408889 C 39.55921497 41.94202710 45.00751587 C 38.96723442 40.39965555 46.71569774 C 37.73715918 40.00240375 47.50118674 H 36.89175167 43.38876006 44.34478763 H 39.76956668 40.78102673 47.36263443 H 39.37811046 39.56283699 46.13371278 H 37.33907480 40.85122109 48.07147179 H 36.94672771 39.62768000 46.83860690 H 37.99518875 39.20495249 48.21044361 F 40.53921954 47.68488721 41.28826279 F 40.62134613 46.78627719 43.28404667 F 38.70132575 47.39720596 42.42983818 O 38.90658925 45.47649975 40.39738401 O 41.05261340 45.64119162 38.92971598 C 39.88810313 46.85211951 42.13555935 C 41.78924451 45.33201719 39.88351605 C 39.75340559 45.41655764 41.49085361 C 43.26462600 45.37931740 39.73678573 C 44.12506737 45.64009395 40.81540551 C 45.49685884 45.75106000 40.60213687 C 46.02291540 45.58526711 39.31929806 C 45.17148357 45.32616324 38.24103144 C 43.79904133 45.23647735 38.44555538 H 39.50981073 45.56846537 39.60584254 H 43.71833408 45.77838454 41.81477913 H 46.15839598 45.96930894 41.43998368 H 47.09808770 45.66310950 39.15765395 H 45.58138247 45.19798628 37.23954379 H 43.11880925 45.05198394 37.61524524 NAME = C18H21BrO4(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H21BrO4/c1-10-9-18(3,17(20)16(19)11(10)2)12-7-14(22-5)15(23-6)8-13(12)21-4/h7-9H,1-6H3/t18-/m0/s1 # SMILES : COc1cc(OC)c(cc1[C@]1(C)C=C(C)C(=C(C1=O)Br)C)OC # Smarts: Unknown # Reference code: WAVNAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.16013146 25.13605990 21.22083157 C 15.07965562 23.91324143 22.99220762 C 15.84141549 23.25024045 23.98322941 C 12.92601151 24.44813776 22.12688676 H 13.12558419 24.04297658 21.12155123 O 13.72563891 23.81226518 23.11555870 C 15.85621105 21.88412818 25.93338832 H 15.10689643 21.42818677 26.58826099 O 15.12359033 22.58469228 24.93841989 H 16.98446980 24.42694985 19.33135023 H 16.41770242 26.11472889 19.61240532 H 13.08257497 25.53929513 22.11762964 H 11.88848031 24.23538115 22.40276594 C 19.42978071 24.03801764 22.79181670 C 19.84479897 23.69487468 21.33948941 C 20.78430236 24.61664462 20.68777104 C 20.13372451 22.96556658 23.66286804 H 19.79309624 21.96509684 23.36771441 H 21.21931185 23.02529418 23.51291841 C 17.90397936 23.98573753 22.89574627 C 17.13425351 24.65936822 21.94061465 C 17.23164472 23.29821486 23.91543323 H 17.81283479 22.75981038 24.65880428 O 19.44416029 22.66169029 20.81904323 Br 21.30270089 24.06359342 18.93414130 H 19.93617506 23.12667154 24.73042605 H 16.48503745 21.09209978 25.49444211 H 16.49115718 22.56345514 26.52635520 C 21.20838847 25.79577952 21.23492045 C 20.71740154 26.19623581 22.56116419 C 19.89505210 25.38363360 23.25672831 H 19.53191697 25.69428160 24.23941127 C 22.14490579 26.72657980 20.52483946 H 22.51388482 26.29407455 19.59183043 H 21.64100739 27.67660140 20.28921240 H 23.00420746 26.97866617 21.16228881 C 21.13144729 27.52761846 23.13302346 H 22.22060050 27.60182609 23.26694313 H 20.83199302 28.36403263 22.48458729 H 20.66316133 27.67959840 24.11228774 C 17.27863074 25.42978817 19.67439118 H 18.08282241 25.81070786 19.03552140 O 17.82197246 25.37740650 20.99250937 NAME = C18H20O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H20O2/c1-17(20)8-9-18-11-15(17)16(19)10-13(18)7-6-12-4-2-3-5-14(12)18/h2-5,10,15,20H,6-9,11H2,1H3/t15-,17+,18-/m0/s1 # SMILES : O=C1C=C2CCc3c([C@]42C[C@@H]1[C@](C)(O)CC4)cccc3 # Smarts: Unknown # Reference code: WAVWUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.36229192 18.51930059 24.49772045 H 12.42229872 20.43893905 23.12927854 C 16.25174597 20.39972500 27.61198422 C 17.13649768 19.53461236 28.24780905 C 17.09662265 18.17038611 27.95630579 C 16.16760294 17.69976954 27.03477980 C 15.27426327 18.56438477 26.38606352 C 14.28715564 17.99962289 25.39506843 C 13.04458706 18.88879634 25.27396929 C 13.47130414 20.28993778 24.97436018 C 15.31223881 19.94149605 26.67419713 H 17.85312029 19.92479022 28.97020112 H 17.78045408 17.47919409 28.44844905 H 16.12327023 16.63297469 26.80739867 H 14.00175317 16.98097790 25.69384970 H 12.49752642 18.86420424 26.23232944 O 13.09425361 22.85769793 22.49169030 C 13.07402585 20.93224225 23.85341445 C 13.44942536 22.31768131 23.53649461 C 14.28903892 23.04840433 24.58243435 H 14.86848152 23.81570165 24.05129657 H 15.86729398 21.55465758 24.52314443 H 13.05289070 25.54910258 24.42149674 H 11.76976207 24.32916964 24.30944608 O 14.27802126 24.59474384 26.48059038 C 13.40993986 23.79898103 25.64310545 C 12.62334286 22.78540632 26.49682449 C 13.48976843 21.65760639 27.06621774 C 14.38495508 20.95330194 25.99214675 C 15.21524564 22.03716392 25.26567385 C 12.47609646 24.81211190 24.99363144 H 14.83453228 23.99766927 27.00452939 H 16.30093191 21.46180281 27.85491692 H 12.13861173 23.33214136 27.31851156 H 11.81526876 22.36020738 25.88416323 H 14.15547897 22.04665685 27.85306352 H 12.85800415 20.91029416 27.56734911 H 15.89033207 22.54448238 25.97098036 H 11.91311626 25.34203860 25.77289777 NAME = C5H4N4S:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) # SMILES : S=c1[nH]cnc2c1nc[nH]2 # Smarts: Unknown # Reference code: RAKSIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.92930693 21.82800060 29.24977875 C 29.96622098 21.30461762 28.37011500 C 29.24832991 22.20044238 27.51383216 N 29.88302991 19.93748946 28.50081629 C 30.76565260 19.63737062 29.42893311 N 31.43015061 20.74254737 29.91955394 H 30.97563534 18.63704397 29.79490599 H 32.14944970 20.76819294 30.63380534 N 29.68512261 23.52274160 27.74268406 C 30.63650276 23.92423212 28.62979132 N 31.30304823 23.12084204 29.42084460 H 29.21465439 24.21802874 27.16482557 H 30.83437174 24.99627578 28.65970772 NAME = C19H16BrN3O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H16BrN3O3/c20-16-9-7-15(8-10-16)18(19(24)22-12-4-11-21-22)17(13-23(25)26)14-5-2-1-3-6-14/h1-12,17-18H,13H2/t17-,18+/m1/s1 # SMILES : O=N(=O)C[C@@H]([C@@H](C(=O)n1cccn1)c1ccc(cc1)Br)c1ccccc1 # Smarts: Unknown # Reference code: WAXXEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.49681680 28.04412380 37.56675686 N 31.46136814 32.31109459 32.81963252 N 32.72048029 32.67940807 32.43076720 N 33.53722304 28.31183324 36.96787056 C 31.20558857 31.64650543 34.04778592 C 32.42882528 31.40094128 34.92568261 H 33.31662862 31.57088570 34.30701544 C 32.40158455 29.92801968 35.41324191 H 31.50539921 29.78740334 36.03232510 C 33.61966864 29.67369668 36.30674334 H 33.65783311 30.39426366 37.13436353 C 30.50976762 32.65559744 31.88878761 H 29.46571249 32.42498531 32.05804963 C 32.45077447 32.42871353 36.04596124 C 31.46914151 32.45502481 37.04649441 H 30.64677419 31.74021970 37.02530047 C 32.32974932 28.94629585 34.25609789 C 31.34879723 27.94809154 34.25785730 H 30.64508921 27.89623589 35.08893166 C 31.26515164 27.02803498 33.21278594 H 30.49496188 26.25721640 33.23180137 C 32.16250014 27.09667720 32.14685784 H 32.09780294 26.38007023 31.32834964 C 33.14375864 28.08936124 32.13353756 H 33.84785714 28.15191047 31.30396237 C 33.22778352 29.00602191 33.18073766 H 33.99716802 29.77876841 33.14618004 C 31.17625469 33.27073047 30.85923934 H 30.74725293 33.67265856 29.94931851 C 32.54349384 33.25746599 31.25059859 H 33.40334764 33.64662000 30.71344490 C 31.52087936 33.39559098 38.07359678 C 32.56216238 34.32314962 38.09625158 C 33.54416062 34.32661709 37.10775500 C 33.47821317 33.37842992 36.08704577 H 34.23652894 33.38148819 35.30325943 Br 32.64136162 35.60772776 39.50081211 H 30.75713416 33.40763049 38.84871374 O 34.51697161 27.57799735 36.87169862 H 34.56595626 29.68359844 35.75772939 H 34.34910863 35.05855640 37.13247966 NAME = C22H14Cl2N2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C22H14Cl2N2/c23-19-12-11-18(21(24)14-19)13-20(15-25)26-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/b20-13- # SMILES : N#C/C(=C/c1ccc(cc1Cl)Cl)/N=C(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: WEBFAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.12197402 31.24631318 36.25035051 N 38.31252632 28.01426335 35.78197827 C 36.38643536 30.87749469 37.25519594 C 38.29165847 30.61678588 35.85339353 C 39.38869549 31.27425205 35.35729751 C 38.32603062 29.17928847 35.83045695 C 35.07600674 31.54327916 37.41255200 C 34.48728628 32.19985130 36.31588380 C 34.41138560 31.55998118 38.65117008 C 36.81468957 29.87429215 38.26689372 C 36.02537659 28.74712959 38.54028065 H 40.19488869 30.63300116 35.00652453 H 35.00572904 32.18066293 35.35845226 H 35.08051897 28.61122045 38.01484214 H 38.64870338 30.91472803 38.73626091 C 33.19129055 32.21898257 38.78925395 C 36.46384507 27.78817035 39.45005903 C 37.67781726 27.95828932 40.11827109 C 38.45857788 29.08790957 39.86722233 C 38.03544770 30.03671191 38.93965985 H 32.69047380 32.23196864 39.75700315 H 34.86264689 31.06720983 39.51119307 H 35.85730110 26.90213028 39.63524541 H 38.01664088 27.20880382 40.83305858 H 39.40376534 29.22770582 40.39105295 Cl 40.42440292 37.16413112 34.76728745 C 33.26714406 32.85078032 36.45616486 C 32.61468068 32.86301469 37.69353866 C 39.61695443 32.69519544 35.24368930 C 40.77355120 33.18692648 34.58224228 C 41.02405183 34.54702269 34.43228650 C 40.11108308 35.46586014 34.94771130 C 38.96115660 35.03511166 35.61124645 C 38.73317301 33.67472444 35.75788838 H 32.81609112 33.34744794 35.59722877 H 31.65741006 33.37300541 37.80118875 H 41.91986286 34.88443066 33.91721081 H 38.25939655 35.76129310 36.01627888 H 37.83923199 33.33552266 36.27567262 NAME = C22H20O4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H20O4/c1-15-5-10-18(11-6-15)20(14-22(24)26-4)19-13-17(8-7-16(19)2)9-12-21(23)25-3/h5-8,10-11,13-14H,1-4H3/b20-14+ # SMILES : COC(=O)/C=C(/c1cc(C#CC(=O)OC)ccc1C)\c1ccc(cc1)C # Smarts: Unknown # Reference code: WEGQEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.17220235 24.67426739 33.55852323 H 34.42472480 25.98642204 34.54087727 H 34.30612244 26.00651743 32.74347397 O 36.66858468 25.63203525 31.58339217 O 36.14072757 26.53419764 33.61290938 C 36.92920145 26.37308632 32.51470905 C 38.10563058 27.19024210 32.60103189 O 40.98147357 34.18833859 36.22094169 C 41.22231017 32.99690494 36.31012590 C 41.19966017 32.07177805 35.15410440 H 40.39634888 32.28829470 34.44880826 C 42.08245190 31.08818328 34.85816331 C 39.13040778 27.84855438 32.59442616 C 40.32296683 28.61229824 32.58601424 C 41.22391846 28.52887412 31.50866161 H 40.99584556 27.87233669 30.67049716 C 42.38801085 29.28707675 31.52050834 H 43.06910044 29.22863988 30.67042115 C 42.71359465 30.13536496 32.58719724 C 41.81077585 30.22062592 33.67548921 C 40.63306583 29.46916865 33.65903222 H 39.94705758 29.53319452 34.50253689 O 41.49314821 32.36824367 37.48375939 C 41.59521158 33.23332265 38.62966182 H 42.44887918 33.91526024 38.51953615 H 41.74702429 32.56768855 39.48366979 H 40.68073597 33.82586076 38.75497401 C 43.31614668 30.80411740 35.62422515 C 43.69806290 29.47840795 35.87722375 H 43.06916281 28.66231354 35.52125606 C 44.86293073 29.19405367 36.58636692 H 45.13031430 28.15410499 36.78025742 C 44.16277347 31.83191029 36.07204599 H 43.91616004 32.86892589 35.84213038 C 43.97616878 30.94968167 32.53440997 H 43.79776408 31.99058671 32.83543737 H 44.39537580 30.95019791 31.52140310 H 44.74053126 30.55080790 33.21708262 C 45.70054697 30.21706600 37.04785843 C 45.32972364 31.54174274 36.76850975 H 45.97616009 32.35942421 37.09225274 C 46.95449857 29.91239797 37.82163274 H 47.22614186 28.85241560 37.74735836 H 46.82494433 30.14732219 38.88896839 H 47.80417735 30.50877615 37.46244291 NAME = C16H16N2O5S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H16N2O5S/c1-11-3-9-14(10-4-11)24(21,22)18(17)15(19)12-5-7-13(8-6-12)16(20)23-2/h3-10H,17H2,1-2H3 # SMILES : COC(=O)c1ccc(cc1)C(=O)N(S(=O)(=O)c1ccc(cc1)C)N # Smarts: Unknown # Reference code: WELNAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 21.31015534 36.51995604 17.08839509 O 20.96596895 36.40403304 15.68322899 O 20.30591901 36.75735245 18.09372124 O 25.35096477 44.45025829 17.77123347 O 22.79191545 37.79246476 19.33146185 N 22.40242802 37.90559375 17.07669157 N 22.98469593 38.27849488 15.86041908 C 25.02850609 42.14709517 18.36990201 C 22.93919097 38.39566985 18.27831888 C 24.79327789 39.83983320 19.05344597 C 25.70789881 43.47370742 18.40377381 C 23.22875441 40.79766242 17.47233223 C 22.47515110 34.78040239 18.87300086 C 25.47654094 41.04931071 19.11784886 C 23.89338194 42.01415127 17.55772146 C 23.67601852 39.69928057 18.21997440 C 23.79833664 33.35459577 16.86351820 C 24.85130345 31.81545182 18.57396409 C 23.97053158 32.97638834 18.20161287 C 22.32336121 35.13399977 17.52861555 C 23.29277851 33.70317984 19.19439520 C 22.97760951 34.42653456 16.51699488 H 22.25103256 38.32120328 15.15242671 H 23.67044078 37.57571124 15.56790096 H 22.35119126 40.70287688 16.83619945 H 23.55004980 42.88174153 16.99622602 H 24.30595187 32.79477910 16.07707794 H 24.27504184 31.03195351 19.08654754 H 25.64834355 32.12912405 19.26297152 H 23.41045722 33.41942652 20.24117288 H 22.81953459 34.69789302 15.47461378 H 25.11263121 38.98931660 19.65426142 H 21.96330016 35.35344165 19.64209915 O 26.78693131 43.47341339 19.23144164 C 27.48776784 44.72892706 19.31340320 H 26.35303028 41.15140822 19.75400604 H 27.86971864 45.02342038 18.32799208 H 26.82371433 45.51822071 19.68708794 H 28.31227350 44.55706184 20.01073035 NAME = C26H16O4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C26H16O4/c27-25-17-7-13-22(14-8-17)30-24-6-2-4-20(16-24)26(28)18-9-11-21(12-10-18)29-23-5-1-3-19(25)15-23/h1-16H # SMILES : O=C1c2ccc(cc2)Oc2cccc(c2)C(=O)c2ccc(Oc3cc1ccc3)cc2 # Smarts: Unknown # Reference code: WENLOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C -3.69132267 19.21879490 31.74915360 C -4.37345561 20.42868076 31.63269977 H -4.18182057 18.28893113 31.46209390 H -5.39230658 20.47018081 31.25090016 O -5.29792208 23.11752693 31.01840438 C -3.74172651 21.61757604 32.02101195 C -4.45772600 22.93084190 31.89179832 C -4.07379701 24.01299450 32.85417973 C -3.96762566 25.33467651 32.39972115 H -4.20964267 25.55392691 31.36016849 O -0.44106717 20.27972204 33.04288564 C -1.75383758 20.36560127 32.61024930 H -1.84736559 18.23401694 32.34261988 O -2.71083455 27.05291514 35.37489284 O 2.78455800 24.84469103 36.19180679 C -2.42267885 21.58368215 32.49106154 C -3.80338481 23.73694359 34.20457322 C -3.38942828 24.74282764 35.06828713 C -3.19105260 26.03443935 34.56920340 C -3.50801164 26.34150842 33.24457848 C -1.54542237 26.82172460 36.08642872 C -0.60361373 25.87279489 35.68921012 C 0.57284156 25.69838131 36.42916572 C 0.81951363 26.50772342 37.54607388 C -0.12598166 27.45794722 37.92786405 C -1.31291688 27.61837061 37.20957163 C 1.58547872 24.67759044 35.99716685 C 1.06847861 23.46424400 35.28640296 C -0.12286057 22.83172736 35.67823238 C -0.61884216 21.74495234 34.96965729 C 0.05330746 21.31218971 33.82177699 C 1.26784889 21.89071743 33.44822563 C 1.77985638 22.94919941 34.19402260 H -1.91720245 22.50927690 32.75547813 H -3.92612282 22.72332437 34.58488040 H -3.18636934 24.52821027 36.11643008 H -3.36374005 27.36000190 32.88711741 H -0.77851515 25.27306924 34.79933097 H 1.74641395 26.37563025 38.10191533 H -2.06005682 28.35379696 37.50484157 H -0.66377180 23.19059684 36.55330817 H -1.53927073 21.25180977 35.27872332 H 1.78109115 21.52091482 32.56179814 H 2.72102092 23.41966863 33.91085711 H 0.05335645 28.08115881 38.80369838 NAME = C9H10O5:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3 # SMILES : COC(=O)c1cc(O)c(c(c1)O)OC # Smarts: Unknown # Reference code: RIPVIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 55.32364481 60.39720172 62.30291146 C 54.66266718 59.36212960 61.64743924 C 54.23132122 58.24283815 62.37429860 C 54.39602806 58.18725627 63.76550277 C 55.05571725 59.22050805 64.42762458 H 55.19011427 59.17136018 65.50466185 C 54.46781425 56.17047383 61.24810934 H 55.19688544 56.57728141 60.53238531 H 53.83753931 55.42311120 60.75500646 H 55.00887705 55.70988618 62.08745282 O 54.43934881 59.43440273 60.30270057 H 53.84244765 58.69791564 60.07509538 O 53.57166855 57.20799486 61.71884791 O 53.91473038 57.12133366 64.47066689 H 53.36938633 56.59867895 63.85407196 H 55.67454190 61.26771075 61.75307732 C 56.24475581 61.44711882 64.33419209 C 57.06688246 62.32980685 66.36212604 H 57.08637263 62.03261187 67.41436068 H 56.53242504 63.28014014 66.23917265 O 56.66984605 62.42556301 63.74816212 O 56.37917900 61.26768944 65.67660492 H 58.08685256 62.44457506 65.97431450 NAME = C14H16N2O2S6:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H16N2O2S6/c1-3-15-9(17)7-8(10(18)16-4-2)22-13(21-7)14-23-11-12(24-14)20-6-5-19-11/h3-6H2,1-2H3,(H,15,17)(H,16,18) # SMILES : CCNC(=O)C1=C(S/C(=C\2/SC3=C(S2)SCCS3)/S1)C(=O)NCC # Smarts: Unknown # Reference code: BIHHOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 47.13816286 54.83122130 44.35907179 S 46.56330693 53.53467038 46.98462132 C 48.06804988 56.31814282 44.17956450 C 47.44122748 56.15066975 46.65592271 C 47.10848808 54.94483827 46.12253021 H 44.90666521 56.16747152 47.72410440 C 45.60938720 54.22394727 48.41729732 H 44.59169099 53.81563396 48.33280272 S 47.19909770 56.53599981 48.33766523 C 45.55431970 55.73707341 48.49783010 H 45.16919761 56.03950587 49.48153316 H 46.08734208 53.80556953 49.31071319 S 49.76942570 58.06759090 42.90437902 S 49.00092577 55.47335334 41.75078181 C 51.86485291 58.46859009 41.35953183 C 50.80503382 57.43263540 41.64001503 C 50.49224577 56.20565656 41.12338882 C 51.22324944 55.40542391 40.10442152 C 48.85419607 56.57891671 43.10457519 C 53.72341909 59.23797449 39.97323811 H 55.42644017 57.96614691 40.46398153 C 51.58795296 53.13496754 39.20672693 H 50.87946513 52.31380243 39.03001561 H 51.72959469 53.66652614 38.25770349 C 52.92556336 52.59761192 39.71807555 H 53.35446447 51.89479410 38.99130064 H 53.63947176 53.41736468 39.86504741 H 52.80450454 52.06693045 40.67211600 N 52.68004364 58.28028210 40.30588719 H 52.54077462 57.42409899 39.74311440 N 50.95307640 54.06956391 40.12709792 H 50.44003819 53.70026435 40.92292136 O 51.89197020 59.46069515 42.10407257 O 52.00419312 55.88797381 39.26566261 H 53.35341026 60.24012844 40.22848105 C 55.04067897 58.96601963 40.70376183 H 55.79893136 59.70531675 40.41155109 H 54.89859698 59.03268291 41.78966466 H 53.86998796 59.19704216 38.88510535 NAME = C16H22N2O3S2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H22N2O3S2/c19-15(14-4-2-1-3-5-14)17-16(20)18-6-10-22-12-8-21-9-13-23-11-7-18/h1-5H,6-13H2,(H,17,19,20) # SMILES : O=C(N1CCSCCOCCSCC1)NC(=O)c1ccccc1 # Smarts: Unknown # Reference code: WERTAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.60692881 34.52288424 24.67252911 C 42.41191235 33.59202527 23.65597716 C 43.00159376 33.78730264 22.40431955 H 42.16597993 34.38436381 25.65874633 H 41.79908055 32.70959310 23.83886737 H 42.85247994 33.05621545 21.60983301 O 43.12333521 40.01626616 25.67077354 S 45.63658009 38.00943407 30.24934356 N 44.68962588 39.17183985 27.10934483 N 43.90668346 37.91625525 25.21402430 C 47.40121772 38.44918596 30.47158349 C 45.60489954 37.30306028 28.57249516 C 45.79178082 38.24707127 27.37681320 C 43.85942066 39.10135002 26.03187777 C 43.55422829 36.62378961 25.58925501 C 43.38147543 35.66849093 24.44436137 C 43.78881134 34.91685839 22.17432985 C 43.97645160 35.85598379 23.18801856 H 43.61854663 38.16649425 24.27086837 H 45.94255227 37.62977772 26.48167849 H 46.70689316 38.84723027 27.50580764 H 44.62495634 36.81871117 28.49635451 H 46.36263026 36.50763239 28.51451005 H 47.95010921 38.19894528 29.55388360 H 47.80717081 37.82499721 31.27954676 H 44.26425120 35.06432003 21.20490782 H 44.61807886 36.71811921 23.00287353 S 45.66484365 43.08817712 28.00558419 O 47.40945607 40.72483958 29.68050012 C 44.69383930 40.45312809 27.83779842 C 45.49857314 41.52165862 27.08818667 C 47.31987935 42.95398656 28.75519437 C 47.46340889 42.10891922 30.00762563 C 47.62075108 39.90901803 30.82393660 H 46.93701660 40.21096584 31.64029804 H 46.66756731 42.35899235 30.73366202 H 48.43969305 42.33881221 30.48289314 H 47.57573776 43.99235156 29.01054669 H 48.03717750 42.62488484 27.98893914 H 46.50982560 41.16286244 26.85193027 H 44.99739933 41.77237408 26.14537651 H 43.65660009 40.78408064 27.95856283 H 45.12255039 40.26834505 28.82681707 H 48.65706175 40.04561172 31.19536114 NAME = C20H12F6O4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H12F6O4/c21-13-5-11(6-14(22)19(13)25)9-29-17(27)3-1-2-4-18(28)30-10-12-7-15(23)20(26)16(24)8-12/h1-8H,9-10H2/b3-1-,4-2- # SMILES : O=C(/C=C\C=C/C(=O)OCc1cc(F)c(c(c1)F)F)OCc1cc(F)c(c(c1)F)F # Smarts: Unknown # Reference code: WIBYAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 13.27323401 5.08361561 16.69238361 F 11.96670196 7.46777326 16.81156976 C 13.81661077 7.58625042 19.94996115 C 14.48727649 6.35938856 19.88695036 H 15.15880205 6.03804864 20.68191940 C 14.30128873 5.52950833 18.79037486 C 13.45237666 5.89479140 17.74327818 C 12.78840778 7.12076155 17.82007032 C 12.96216607 7.96459000 18.90829794 H 12.42723828 8.91303975 18.92904858 O 15.17148403 9.35174152 20.81607841 C 15.50137867 10.24047177 21.80323167 C 16.66869469 11.03271711 21.36748425 H 17.04661406 10.78018074 20.37721275 C 17.28596591 12.01274320 22.07295693 C 14.03096762 8.50216686 21.11882399 H 14.24114822 7.94523253 22.04211805 H 13.15535491 9.13890232 21.30473693 O 14.88947643 10.31814443 22.85534429 H 16.05923903 11.97373463 23.85420871 O 19.31070094 14.16281753 22.61019122 H 18.14084167 12.50753341 21.61144167 O 19.02875394 15.12953234 24.64929240 C 18.69884798 14.24061595 23.66232144 C 17.53155834 13.44838646 24.09819203 H 17.15373165 13.70091677 25.08849678 C 16.91412783 12.46848776 23.39267755 C 20.16907063 15.97924775 24.34615787 H 19.95834384 16.53639651 23.42311378 H 21.04461351 15.34260848 24.15958646 F 19.26646175 20.13711982 26.75005962 F 20.92966074 19.39729314 28.77250503 F 22.23536452 17.01272285 28.65266178 C 20.38405078 16.89494535 25.51507571 C 19.71375796 18.12199063 25.57845638 H 19.04198567 18.44357374 24.78379535 C 19.90048297 18.95177197 26.67498474 C 20.74976633 18.58619983 27.72167303 C 21.41331021 17.36001666 27.64454381 C 21.23882656 16.51629139 26.55635521 H 21.77348098 15.56769307 26.53531118 NAME = C20H16BrNO5S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H16BrNO5S/c1-25-18(23)15-16(19(24)26-2)22-13-5-3-4-6-14(13)28-20(22)27-17(15)11-7-9-12(21)10-8-11/h3-10,17,20H,1-2H3/t17-,20-/m1/s1 # SMILES : COC(=O)C1=C(C(=O)OC)[C@H](O[C@H]2N1c1ccccc1S2)c1ccc(cc1)Br # Smarts: Unknown # Reference code: WIFPUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.80100308 37.59206270 36.65536728 S 45.80112340 37.42706081 39.39020100 O 43.64574189 38.66217925 40.38068070 C 41.01764048 38.49382412 38.19959936 C 40.05607364 37.60619566 37.71322157 C 39.42496186 36.74059938 38.60246206 C 39.73558315 36.74927381 39.96301169 C 40.69743358 37.64114399 40.42894524 C 41.35196713 38.52092973 39.55801538 C 44.39544593 38.55157328 39.18242144 H 43.74742736 38.18565914 38.37068169 H 40.94655356 37.65124989 41.49082082 H 39.22858351 36.07139761 40.64697242 H 48.76845281 37.73204812 39.83027826 O 44.69879953 42.07685741 36.81102126 O 40.74315697 41.72678623 39.97273099 O 41.64484715 42.27838000 37.95753513 O 44.26247654 43.20163088 38.74184522 N 44.94003742 39.85356002 38.80793026 C 42.43890706 39.42614235 40.11512754 C 42.73915776 40.64345256 39.26623561 C 43.98506891 40.85431455 38.74722878 C 46.93821299 38.76750376 39.35184241 C 48.30517497 38.68945641 39.59539747 C 49.06897855 39.85850231 39.54368626 C 48.45619230 41.08312871 39.27724105 C 47.08106494 41.16443144 39.04136538 C 46.31988670 39.99511239 39.05125282 C 41.61946166 41.59247882 39.13591239 C 40.62724650 43.28789341 37.82042531 H 40.75675727 44.07146224 38.57842411 H 40.75898860 43.69806951 36.81520072 H 39.62889207 42.84784052 37.93105420 C 44.35145535 42.09486499 37.97079701 C 44.49026582 44.44285018 38.04178372 H 43.72230241 44.58526029 37.27098075 H 44.42377366 45.22298112 38.80419438 H 45.47874648 44.44445540 37.56610904 H 42.12884303 39.78009693 41.10891021 H 41.50179849 39.17988009 37.50343643 H 46.62838202 42.13547282 38.86216095 H 49.04944630 41.99631452 39.25914921 H 50.14120498 39.81048238 39.72812677 NAME = C21H21Cl2NO2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H21Cl2NO2/c1-13-17(15-9-5-3-6-10-15)24(21(26)20(22)23)18(14(2)19(13)25)16-11-7-4-8-12-16/h3-14,17-18,20H,1-2H3/t13-,14+,17+,18- # SMILES : O=C1[C@H](C)[C@@H](c2ccccc2)N([C@H]([C@@H]1C)c1ccccc1)C(=O)C(Cl)Cl # Smarts: Unknown # Reference code: WIGLEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.81819068 17.80040773 28.85760496 H 15.43944641 18.30632176 29.74535513 C 15.68496234 16.41610662 28.72394141 H 15.19394620 15.83542423 29.50490618 H 16.53182330 19.61204479 27.92682504 C 17.91438122 15.70746473 22.87675691 H 16.91468825 15.34078875 22.61161583 H 18.57224041 14.83496826 22.98427693 H 18.29430091 16.32378901 22.05412089 C 19.72088833 15.04791647 25.89683779 H 20.31436658 14.53606685 25.12092030 C 19.94965908 16.57195822 25.69077428 H 19.45874059 17.08282457 26.53947627 C 19.22978783 17.11872014 24.45832410 C 17.84934550 16.54130013 24.17150115 H 17.18035200 17.39452569 23.98459955 C 17.30516967 15.72049397 25.34764278 H 16.44514943 15.14196704 24.98270670 C 16.80557296 16.49363040 26.56493323 C 16.91583638 17.88222208 26.70160219 H 17.38234173 18.48296828 25.92073658 C 16.17157597 15.77139795 27.58893568 H 16.05420479 14.69201553 27.48695353 C 20.26970635 14.62858971 27.25394408 C 19.57319749 14.89711149 28.43815928 H 18.59796387 15.38153669 28.39776134 C 20.11525764 14.53684957 29.67111216 H 19.56003454 14.74900429 30.58475879 C 21.35922902 13.90547011 29.73864191 H 21.77776137 13.62071913 30.70357675 C 22.06039022 13.63539918 28.56317187 H 23.02942316 13.13849117 28.60390897 C 21.51668865 13.99481023 27.32934645 H 22.06469358 13.77995877 26.40980976 C 17.85600699 13.37477310 25.60235103 C 18.93249427 12.27284717 25.72537964 H 19.74781477 12.53036920 26.40243963 C 21.43064438 16.94004092 25.69710794 H 21.88758025 16.73862972 26.67197313 H 21.54706584 18.00355413 25.46366642 H 21.98193633 16.37459013 24.93292041 N 18.29633368 14.67502792 25.70444750 O 19.71641869 17.98314589 23.75133393 O 16.68559633 13.07347996 25.40546253 Cl 19.68755121 12.05101027 24.09843809 Cl 18.23127850 10.76876005 26.32694622 NAME = C21H16N2O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H16N2O/c24-21(20-11-5-6-12-22-20)23-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-13H,14H2,(H,23,24) # SMILES : O=C(c1ccccn1)NCc1c2ccccc2cc2c1cccc2 # Smarts: Unknown # Reference code: WIGZOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.46954520 30.78908909 35.14166077 H 30.94218532 29.90803436 35.51445679 O 31.54883229 35.48062254 35.14384765 N 29.98427395 34.30858163 36.35158235 H 23.39411079 34.25461164 37.35673838 C 25.64736102 36.47804862 33.47258319 H 24.59272107 36.46373423 33.19327602 C 26.58870623 37.00214647 32.62471366 H 26.29279644 37.41320651 31.65958178 C 27.95734516 37.00489580 33.00377611 H 28.70353077 37.41207260 32.32145721 C 28.35650101 36.49825325 34.21661553 H 29.41755262 36.50277879 34.46323165 C 27.77903364 35.41952880 36.39623897 C 25.06330845 35.38137809 35.59507264 H 24.01473668 35.37547608 35.29011983 C 26.01905553 35.93310443 34.73732851 C 27.40964531 35.94866316 35.13651038 C 26.80445173 34.83575940 37.23920361 C 25.41650502 34.82603420 36.82712876 C 29.22852478 35.45651914 36.83029834 H 29.73889174 36.34388505 36.43964952 C 31.05328460 34.41592519 35.52465788 C 31.60943603 33.07951855 35.08864901 H 29.66099478 33.35764160 36.52617349 C 27.11820583 34.22702021 38.49510912 H 28.15158603 34.19220938 38.83595462 C 26.14546967 33.66851365 39.28744097 H 26.42065095 33.20964991 40.23712429 C 24.78389622 33.67985226 38.88328362 H 24.02409833 33.23642230 39.52645233 C 24.43503811 34.24418793 37.68360985 H 29.29989980 35.51727582 37.92457338 C 33.22148118 31.80665989 33.85610616 H 34.09231890 31.73954465 33.20397738 C 32.58161775 30.65266427 34.30758790 H 32.93279841 29.66187661 34.02191088 C 32.72767519 33.04698580 34.25238234 H 33.17510968 33.98779554 33.93719705 NAME = C20H20O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H20O3/c1-3-23-19(22)20(12-16-6-4-5-7-17(16)13-20)18(21)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3 # SMILES : CCOC(=O)C1(Cc2c(C1)cccc2)C(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: WIHCUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.84524589 59.38952397 57.16852103 C 55.47562193 61.12601605 58.28403486 C 57.42290447 60.84000619 59.66776684 C 57.52109897 59.50767159 59.25591506 C 56.60016000 58.97697904 58.35358221 H 56.67122972 57.93624947 58.03464987 C 58.69600644 58.82289590 59.89782983 H 58.42531839 57.87613443 60.38231500 H 59.48169023 58.61049284 59.15599314 C 58.52858847 61.19817046 60.62274281 C 59.20625742 59.83668201 60.97435134 C 60.72908570 59.90272849 60.87607526 C 58.76110165 59.37814498 62.39285664 C 59.22467590 60.14747715 63.59286816 C 58.79144202 59.70160880 64.85323097 H 58.13461133 58.83357247 64.89168837 O 61.37639018 60.77528551 60.33174192 O 61.27192420 58.80566011 61.45125961 O 58.01479578 58.42059205 62.52596525 C 59.19478336 60.34494431 66.01450105 H 58.84737339 59.97737184 66.98173256 H 54.66899706 61.75245823 57.90310944 C 56.39991793 61.65668434 59.18748001 H 56.31843229 62.69521756 59.51160262 H 59.27560976 61.85893889 60.15501507 H 58.15426011 61.71630020 61.51640564 C 60.47673699 61.90397269 64.71004023 H 61.13949088 62.76803131 64.64369227 C 60.07433384 61.26305384 63.54014026 H 60.43615759 61.65211376 62.58990731 C 60.04631903 61.46137463 65.96682980 C 60.46616655 62.16402985 67.22812529 H 59.61934829 62.70641696 67.67482638 H 60.82267965 61.45032365 67.98355465 H 61.26514888 62.89099894 67.03953187 C 62.72195826 58.72034806 61.42729862 H 63.05251637 58.67402305 60.37992827 H 63.13031074 59.64183631 61.86550435 C 63.11577955 57.48739819 62.21020360 H 62.69192335 56.58021088 61.76128546 H 64.20924679 57.38755152 62.21804366 H 62.76922258 57.55355439 63.24931182 NAME = C22H20N2O(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H20N2O/c1-22(2)16-10-6-7-11-17(16)24(3)21-20(22)23-19-15-9-5-4-8-14(15)12-13-18(19)25-21/h4-13,21H,1-3H3/t21-/m0/s1 # SMILES : CN1[C@H]2Oc3ccc4c(c3N=C2C(c2c1cccc2)(C)C)cccc4 # Smarts: Unknown # Reference code: WIKVOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 56.21165586 54.35893945 49.50907402 C 56.94619644 53.55944397 50.40896283 C 54.18864229 54.07468755 50.84610851 C 54.86662327 54.66412906 49.73478570 C 55.91318077 55.15389607 47.31752722 C 57.62288815 54.90997517 45.60431765 H 58.00448580 53.38716715 50.21607157 H 52.28383488 55.00810070 50.45411807 H 55.53181860 54.15480405 47.02316256 H 58.59725472 54.94426740 46.11990281 H 57.76258856 55.21989934 44.56072584 H 57.27394014 53.86977996 45.61357031 C 56.30423589 52.98809560 51.48449744 C 54.91997088 53.20685304 51.72176666 C 54.24311845 52.60993555 52.81504380 C 52.90756780 52.86485822 53.04651505 C 52.19646285 53.73721396 52.19204454 C 52.82260567 54.33038245 51.11452107 H 56.85854801 52.34420029 52.16853864 H 54.80125397 51.94499310 53.47617307 H 52.39992223 52.40011649 53.89156860 H 51.14408065 53.94359529 52.38837903 N 54.26122928 55.67981991 48.99523990 C 54.78494796 55.99737596 47.86539644 C 54.31963522 57.18803854 47.05628682 C 55.58137879 57.91036769 46.57782311 C 55.65882128 59.29880313 46.47851884 C 56.78704170 59.93535844 45.95450704 C 57.86565892 59.16752870 45.52631035 C 57.82419805 57.77771285 45.63455746 C 56.69262079 57.13882718 46.16152938 N 56.60803488 55.73713414 46.23502363 C 53.54328553 56.66332138 45.81066664 C 53.38583906 58.07056141 47.88949917 H 54.81439250 59.90400093 46.80418801 H 56.81639514 61.02194019 45.88430834 H 58.75542454 59.64562012 45.11679806 H 58.68552416 57.19169074 45.32092067 H 52.65724738 56.09739196 46.12852608 H 53.21717284 57.51626919 45.20165228 H 54.16678093 56.01547318 45.18251718 H 52.96228927 58.87731667 47.27789599 H 53.90685251 58.51103173 48.74846744 H 52.55737066 57.46927489 48.28022095 NAME = C11H9NO3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H9NO3/c1-6(13)9-10(14)7-4-2-3-5-8(7)12-11(9)15/h2-5H,1H3,(H2,12,14,15) # SMILES : CC(=O)c1c(=O)[nH]c2c(c1O)cccc2 # Smarts: Unknown # Reference code: RISBAX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.74056375 39.93893185 35.12112394 H 36.87635606 40.61795284 36.34789660 C 38.38045729 38.88652174 36.43199062 C 39.37411613 37.82643832 36.60975683 C 37.58447732 39.00278494 35.21992426 C 37.71828344 38.05476525 34.06852629 H 38.74772436 38.04798830 33.68729202 H 37.01514278 38.35593074 33.28569228 H 37.52652056 37.02262906 34.38957547 N 40.05481460 37.85545238 37.83270139 H 40.73991301 37.11162144 37.93724760 O 37.28391298 40.79846258 37.31879629 C 39.87693069 38.76261415 38.84865186 C 40.62502222 38.68618101 40.03656723 H 41.36277639 37.89253336 40.15914239 C 40.41857035 39.61990783 41.04099579 H 41.00300207 39.55307479 41.95851619 C 39.46992263 40.64547011 40.89030460 H 39.31950354 41.37115506 41.68783069 C 38.72916321 40.72676750 39.72262048 H 37.98752475 41.51036362 39.57833874 C 38.92031491 39.79127897 38.68926425 C 38.16962297 39.83875676 37.45554157 NAME = H4N4S4:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/H4N4S4/c1-5-2-7-4-8-3-6-1/h1-4H # SMILES : S1NSNSNSN1 # Smarts: Unknown # Reference code: GIRRII01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 25.55794753 31.16822602 22.80357309 N 24.95763134 30.68722458 21.29400000 H 24.32600065 29.88741141 21.29400000 H 26.59970093 29.26243417 18.93588309 H 26.59970093 29.26243417 23.65211691 S 28.46930479 30.36755744 19.78431547 S 28.46930479 30.36755744 22.80368453 N 28.73955623 29.64742023 21.29400000 N 26.84846085 30.16743591 19.33306331 N 26.84846085 30.16743591 23.25493669 H 28.87390520 28.63718971 21.29400000 NAME = C20H20:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H20/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20(19)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+ # SMILES : C1C[C@H]2CC[C@@H]1C(=C2c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: WOFTOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.89568929 46.21526206 37.17738336 C 35.34813125 48.35407091 43.75577259 C 35.64358268 46.92029656 39.07001609 C 36.17762930 46.63127266 42.11378845 C 34.97092700 47.07074548 42.97656522 H 35.26328640 48.19763582 44.84138738 H 34.76528074 46.57676575 39.61809695 H 35.92583049 45.74406520 41.51901007 H 34.70139421 46.25598602 43.66489243 H 34.10002966 47.24496411 42.33056433 C 36.50736119 50.79013433 40.28204698 H 34.67805333 49.18479138 43.49807920 H 36.24320244 52.45604416 38.94683861 H 35.66555967 50.23418058 39.87075409 C 37.86747629 47.80375786 37.64796148 C 36.82642857 47.16097476 36.97376206 H 38.74718541 48.14091467 37.09919892 H 36.88501125 46.99930363 35.89753397 C 36.59171737 47.78213841 41.21856873 C 36.67480086 47.58247554 39.76054773 C 37.79315767 48.01154570 39.02299538 C 37.36460707 46.31128885 43.05669520 C 37.73925346 47.58844945 43.84721437 H 38.61120238 48.50930345 39.54251590 H 37.07649119 45.49530567 43.73595520 H 38.21462693 45.94961466 42.46327084 H 37.63390632 47.42727730 44.93035805 H 38.78518944 47.87008104 43.66600201 C 36.80736359 48.74371639 43.41057085 C 36.90052466 48.91391227 41.90732129 C 37.24652462 50.22929726 41.33931223 C 38.31301881 50.97821271 41.86885855 C 38.64559416 52.22636997 41.34447809 C 37.90835405 52.76357568 40.28773659 C 36.83445785 52.04037923 39.76313676 H 37.07575690 49.67412086 43.92691904 H 38.90217657 50.56669389 42.68945365 H 39.48526296 52.78183135 41.76310820 H 38.16397004 53.74171117 39.88061233 NAME = C15H19NO5(3):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H19NO5/c1-7(17)13(8(2)18)15-11-6-12(21-16(19)20)14(15)10-5-3-4-9(10)11/h3-4,9-15H,5-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m1/s1 # SMILES : O=N(=O)O[C@@H]1C[C@@H]2[C@@H]([C@H]1[C@@H]1[C@H]2C=CC1)C(C(=O)C)C(=O)C # Smarts: Unknown # Reference code: WOGDUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.07796026 33.50947328 34.53554620 H 22.15804734 31.80208432 32.80160252 O 24.77202903 30.08406371 35.67248285 O 26.86793788 32.95756641 36.31171193 C 22.15604090 33.28172868 34.53573390 C 23.05881619 34.56347926 34.70946760 C 23.96951065 34.62502102 33.45339571 C 23.55415896 33.43485842 32.63100091 C 22.59008130 32.71411309 33.21326668 C 23.80575098 34.27683029 36.03461894 C 22.75300746 34.42728763 37.14942423 C 21.89044803 33.14431416 37.00895973 C 22.51493560 32.43467883 35.78806554 C 24.02327908 32.74460445 35.93579991 C 24.95784152 30.54238084 36.78289783 C 24.77197256 32.04871452 37.07496091 C 26.17205167 32.68581326 37.27189130 H 22.17540195 35.35513691 37.05538274 H 22.46114420 35.48057473 34.79275740 H 24.55504264 32.49283739 35.01039041 H 22.24914427 31.37566212 35.69703683 H 24.69252036 34.90301691 36.18511201 H 24.01580929 33.19716498 31.67261958 H 25.03897097 34.57495531 33.71864765 H 23.83821358 35.56925133 32.90218054 O 23.48734304 34.49221596 38.40509009 O 21.51798579 35.14535779 39.35467400 O 23.32036611 34.85749865 40.57782775 C 25.40896861 29.67242798 37.93697760 C 26.59253521 32.97802341 38.69087906 N 22.68077741 34.86988706 39.55338259 H 24.24580191 32.12643868 38.03662886 H 21.96941158 32.53834841 37.92212509 H 26.47456630 29.86237402 38.13976159 H 26.44051534 32.10713563 39.34341436 H 27.63853235 33.29785271 38.72163816 H 25.29128230 28.61717961 37.67217954 H 25.94672314 33.77597832 39.08875903 H 24.85847939 29.89790902 38.86002398 NAME = C10H8N2S2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H8N2S2/c1-3-13-7-9(1)5-11-12-6-10-2-4-14-8-10/h1-8H/b11-5+,12-6+ # SMILES : [N]([CH]c1cscc1)[N][CH]c1cscc1 # Smarts: Unknown # Reference code: RITYAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.71223463 19.55866652 17.25860628 H 7.82274086 19.01735769 17.56380875 C 9.39261349 20.53014496 17.93787003 C 10.66609425 20.38135979 15.98845824 H 11.43107543 20.54769400 15.23643814 N 11.29599868 22.62398872 18.81562774 H 9.11361900 20.90183656 18.92021670 C 10.52951279 21.01785876 17.21352656 C 11.44318887 22.04249317 17.66704923 H 12.28011506 22.32708445 17.01231589 N 12.27713639 23.57211128 19.05345398 H 14.45951607 25.29426343 18.94886502 C 13.04362227 25.17824124 20.65555516 C 12.12994620 24.15360683 20.20203250 H 11.29302000 23.86901555 20.85676583 S 14.13387141 26.97598192 22.13905484 C 14.86090044 26.63743348 20.61047545 H 15.75039421 27.17874230 20.30527297 C 14.18052158 25.66595504 19.93121170 C 12.90704081 25.81474022 21.88062348 H 12.14205963 25.64840601 22.63264358 NAME = C16H20ClNO3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H20ClNO3/c1-2-14(17)15(16(19)18-8-10-20-11-9-18)21-12-13-6-4-3-5-7-13/h2-7,14-15H,1,8-12H2/t14-,15-/m1/s1 # SMILES : C=C[C@H]([C@H](C(=O)N1CCOCC1)OCc1ccccc1)Cl # Smarts: Unknown # Reference code: WOLSEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.92952263 30.06192003 39.48432329 C 38.27450254 29.99626158 39.11219463 C 39.23944843 29.63564652 40.05263983 C 36.99500656 26.31773322 39.77755555 C 37.26574103 24.94043490 39.17020975 H 32.21439313 27.91220731 39.79710954 H 36.17362266 30.33072899 38.74367518 H 38.56598266 30.21581149 38.08505269 H 36.12032965 26.75556571 39.29057658 H 37.85580092 26.98301302 39.59934680 H 37.53792462 25.03889601 38.11134783 H 36.35206492 24.32058926 39.24959780 Cl 33.30087747 25.26400163 40.55870926 O 34.62536720 28.75843099 41.97505807 O 35.60073328 26.38784238 43.15497554 N 36.78006321 26.18423933 41.21410262 C 31.15160293 28.18701284 41.59950337 C 32.15664061 27.70135016 40.86895642 C 33.25762172 26.87265960 41.43401000 C 34.64520360 27.50969768 41.27727817 C 35.07902263 29.86884913 41.19968594 C 36.53627834 29.78664086 40.79796672 C 38.85367727 29.34829425 41.36580502 C 37.51340137 29.42928238 41.73774865 C 35.71536908 26.62213177 41.95187619 C 38.09862631 24.12396503 41.20275306 C 37.85760675 25.46422916 41.88853236 H 31.07646016 27.98505803 42.66872036 H 30.37363175 28.80683623 41.15510442 H 33.09654223 26.63270559 42.49145934 H 34.83235196 27.68375467 40.20935111 H 34.44956122 29.99601479 40.29982485 H 34.90638489 30.73931406 41.84920918 H 39.60343829 29.06273365 42.10396153 H 37.21022215 29.19159370 42.75793327 H 38.98097246 23.62642054 41.62471077 H 37.21767251 23.46997181 41.34688818 H 38.77445910 26.07755322 41.84540935 H 37.56452460 25.33107363 42.93581241 H 40.28873238 29.57353855 39.76463107 NAME = C19H16N8O4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H16N8O4/c1-30-18(28)15(27-21-16(20-23-27)19(29)31-2)17-22-26(14-11-7-4-8-12-14)24-25(17)13-9-5-3-6-10-13/h3-12H,1-2H3 # SMILES : COC(=O)[C](C1=NN([N]N1c1ccccc1)c1ccccc1)N1[N]N=C([N]1)C(=O)OC # Smarts: Unknown # Reference code: BOWRUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.57737435 27.28372075 32.74293853 C 31.50315702 26.64142895 31.50520905 C 32.14211667 25.41381158 31.35485452 C 32.26797868 26.73371033 33.82374723 H 27.57164126 29.89348290 31.26937131 H 30.95667409 27.09801112 30.68334823 H 32.09333028 24.90044368 30.39548190 N 29.87575670 30.28110124 32.52489827 N 30.31416959 29.14801476 31.94795165 N 30.93362917 28.54719717 32.92684003 N 30.94099820 29.16132358 34.10560305 C 29.19776813 31.23874880 31.70291773 C 29.76112619 32.50170589 31.51970098 C 29.09119298 33.43002866 30.72423827 C 27.88687629 33.08650208 30.10935498 C 27.34396720 31.81200406 30.28827664 C 27.99495082 30.88042357 31.09230661 C 29.91696459 31.26969613 34.84291863 C 30.46955777 31.23810115 36.18693303 C 30.36570698 32.23794208 38.32354191 C 27.96604461 34.00065791 34.04278898 C 27.74243899 35.41794907 33.66673374 C 26.10539740 37.06225222 33.28248430 H 30.69577438 32.76118165 32.01314646 H 29.51088742 34.42717003 30.60010225 H 27.36391051 33.81745542 29.49360056 H 26.39831125 31.54773671 29.81713207 H 29.78819114 33.02622717 38.81546412 H 30.23068921 31.28165089 38.84555302 H 31.43394198 32.49097644 38.32135008 H 26.45806429 37.26459290 32.26323906 H 25.01554172 37.12872349 33.33417383 H 26.57046303 37.78094925 33.96865387 N 28.93157152 32.23737952 34.52241172 N 27.61948026 31.91844755 34.36525637 N 27.00926115 33.02882616 34.05608294 N 29.18135776 33.52715416 34.32419930 O 31.35810140 30.49994899 36.58391051 O 29.85283313 32.16934563 36.98534403 O 28.62687487 36.19724801 33.37512840 O 26.42245281 35.71167143 33.67058892 C 32.83981171 24.84304306 32.42294299 C 32.90013800 25.50392494 33.65095975 H 33.33659599 23.88184006 32.29607532 H 33.44352931 25.06249931 34.48527712 H 32.29898506 27.27211145 34.76840683 NAME = C18H18N4O4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H18N4O4/c1-11-7-21(17(25)19-15(11)23)9-13-3-5-14(6-4-13)10-22-8-12(2)16(24)20-18(22)26/h3-8H,9-10H2,1-2H3,(H,19,23,25)(H,20,24,26) # SMILES : Cc1cn(Cc2ccc(cc2)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O # Smarts: Unknown # Reference code: WOMFUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.15000511 16.26769804 18.55914799 H 4.79860195 15.54704160 17.82036314 C 3.60966163 15.32675460 20.30810295 H 3.30086843 14.63746937 19.51299266 H 2.72420614 15.87058673 20.66568542 H 3.97633604 14.73784902 21.16033581 N 10.68796682 12.34840552 14.63218971 C 10.09948573 11.39062036 13.80130241 O 9.20851707 10.63290450 14.16675253 N 10.62346105 11.38179694 12.52070762 H 10.22035281 10.68990352 11.89314776 C 11.60790259 12.22157941 11.96353461 O 11.94449068 12.08725153 10.79231051 C 10.19458618 12.46599500 16.01399998 H 9.68673893 11.51926441 16.23167748 C 9.26015409 13.63829628 16.20517305 H 11.06468880 12.55464008 16.67807365 C 7.13230046 14.72058246 15.79551232 H 6.13755421 14.69867179 15.34638473 C 7.97978389 13.62578630 15.63818953 H 7.64798869 12.75293422 15.07488399 H 5.73475864 16.93137799 16.04598932 C 9.66712580 14.76541637 16.92858410 H 10.66187640 14.78732433 17.37772278 C 8.81964722 15.86021685 17.08591125 H 9.15143410 16.73305749 17.64922866 N 6.11144028 17.13761001 18.09188118 C 6.69990921 18.09539538 18.92277963 O 7.59089352 18.85309964 18.55735039 N 6.17590881 18.10421739 20.20336519 H 6.57901256 18.79610498 20.83093243 C 5.19147057 17.26439515 20.76052283 O 4.85484310 17.39875477 21.93173683 C 6.60484857 17.02001397 16.71008137 H 7.11270809 17.96674018 16.49241395 C 7.53927426 15.84770709 16.51891740 C 12.13882688 13.21035323 12.89921692 C 11.64937693 13.21834449 14.16489949 H 12.00082463 13.93891490 14.90367948 C 13.18968743 14.15927566 12.41591292 H 13.49849839 14.84855580 13.21101860 H 14.07512922 13.61543891 12.05831358 H 12.82299979 14.74818017 11.56368655 NAME = C15H23NO8:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C15H23NO8/c1-6(17)22-13-9-4-11(20)12(21)5-10(16-9)14(23-7(2)18)15(13)24-8(3)19/h9-16,20-21H,4-5H2,1-3H3/t9-,10+,11+,12-,13+,14-,15- # SMILES : CC(=O)O[C@@H]1[C@H]2N[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C[C@@H]([C@@H](C2)O)O # Smarts: Unknown # Reference code: BOZZAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.59937342 16.24933280 20.22055527 C 35.04976914 15.95412535 18.74185382 H 35.59118169 15.01054081 18.58717945 C 33.56091405 15.59176689 18.63214038 H 33.27254114 14.96647195 19.48609351 H 33.46199972 14.95783609 17.73768157 C 32.51740074 16.70931329 18.50292541 H 32.42858601 17.27074537 19.44651538 C 32.78852521 17.70940753 17.35783166 H 31.83544405 18.23870507 17.20523670 C 33.84375463 18.77582102 17.66475374 H 33.81668833 19.49560687 16.83621526 H 33.51984752 19.33461066 18.55422666 C 35.30877038 18.29350107 17.84158781 H 35.91695839 18.76294274 17.05832812 C 35.91724474 18.73524523 19.19032643 C 35.31421275 17.95921757 20.35077327 H 34.25245417 18.20326040 20.48936635 C 35.41042133 14.62960786 21.65444769 N 35.48218619 16.84078997 17.64203930 O 33.04061479 17.02683400 16.12311451 H 33.95924654 16.69384214 16.21225819 O 31.23008494 16.10590297 18.31704640 H 31.22495656 15.75775953 17.40794329 O 35.67487715 20.13770985 19.44701318 O 36.01317818 18.32738720 21.56132290 O 34.84483537 15.79139916 21.21006533 C 35.27570976 18.92566905 22.54796041 C 36.16255921 19.25466697 23.71916363 H 36.69621557 18.35770728 24.05741314 H 36.92170379 19.98766285 23.41559346 H 35.55852331 19.66440071 24.53234453 C 34.58305925 14.03942361 22.76385250 H 35.16037725 13.26875392 23.28105967 H 34.25276479 14.81484577 23.46428665 H 33.68101563 13.58140902 22.33404230 O 34.08873189 19.15291610 22.47110650 C 36.60519821 21.01399770 18.96349235 C 36.20807477 22.42873964 19.28841729 H 37.07589053 23.08520784 19.18344681 H 35.43221889 22.75331991 18.58070162 H 35.78390668 22.49994298 20.29609060 H 37.00591742 18.57913841 19.16106573 H 36.45630528 16.65169203 17.41091704 O 36.42407039 14.15160101 21.19037271 O 37.59377065 20.67749677 18.34645433 NAME = C6H8O4:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1 # SMILES : OC[C@H]1OC=C(C(=O)C1)O # Smarts: Unknown # Reference code: GLCHNL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.02858017 39.74340320 41.43156196 C 36.06904631 39.89955218 40.25811328 O 36.38142437 40.30445424 42.60269601 O 35.74473389 41.24657815 39.94388694 H 38.03588681 37.92521764 40.80734148 H 36.58660672 37.63808471 41.78710007 H 37.93414521 40.36091081 41.26310138 H 36.49954132 39.36780981 39.38999428 H 35.11591706 39.41298017 40.50791951 H 36.53979312 41.68613425 39.60459584 C 37.03289226 40.10202124 43.76880448 C 38.03070733 39.19134014 43.94180374 H 36.66692360 40.74206639 44.57137238 C 38.31095434 38.19832992 42.91766060 O 39.12948390 37.29845200 43.13094827 O 38.70804485 39.06780214 45.11746138 H 39.26954509 38.27249831 44.97865979 NAME = C14H26N4O2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H26N4O2/c1-11(2)7-15-9(19)13(5,17-11)14(6)10(20)16-8-12(3,4)18-14/h17-18H,7-8H2,1-6H3,(H,15,19)(H,16,20)/t13-,14-/m1/s1 # SMILES : O=C1NCC(N[C@@]1(C)[C@]1(C)NC(C)(C)CNC1=O)(C)C # Smarts: Unknown # Reference code: BUDFEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.89254311 28.79892579 21.72579764 C 32.34422555 28.71624711 21.64247264 H 30.33267255 28.61308141 20.89898625 H 32.77555450 29.69967092 21.39465487 H 32.60204938 28.01977908 20.83039022 C 30.92805288 29.29721301 24.16269943 C 30.16185772 29.01802605 22.84579668 O 28.92153321 28.98175424 22.80937162 C 32.91559871 28.24128335 22.99464648 N 32.38916292 29.09422972 24.07531833 C 30.65789271 30.83276016 24.55674159 C 31.23052209 31.70875109 23.41477702 O 32.45233407 31.80247775 23.21621271 N 30.35056381 32.38723454 22.63906147 C 28.90648408 32.44723745 22.81855974 C 28.55907698 32.23341084 24.30651469 N 29.20819997 31.00096102 24.78854494 C 30.34905033 28.36244302 25.24796693 C 32.59350398 26.75727518 23.23268606 C 34.43493737 28.44059937 22.98685432 C 31.42412436 31.18989676 25.84985521 C 27.04903887 32.00594423 24.43402574 H 32.81519142 30.01742788 23.93913078 H 29.29434268 28.56113780 25.45978245 H 30.93496648 28.47936636 26.16484386 H 30.43899289 27.31928549 24.92490067 H 31.52590970 26.53245646 23.11391324 H 32.89140085 26.47204212 24.24901611 H 33.14360708 26.12922193 22.51838157 H 34.90344573 27.87055800 22.17304546 H 34.86319820 28.10255283 23.93879428 H 34.68963098 29.50148418 22.85377098 H 30.78841929 32.94951435 21.91536422 H 28.40781633 31.67008017 22.21696045 H 28.73368738 30.22679276 24.31121806 H 32.49076174 30.95465962 25.78919981 H 30.97642545 30.64658478 26.68771411 H 31.32466191 32.26155247 26.05553532 H 26.77898308 31.85753366 25.48708445 H 26.73893116 31.11403018 23.87156430 C 28.96666993 33.45643710 25.14364924 H 28.55685337 33.42756618 22.46115525 H 30.01262283 33.74791952 24.98418943 H 28.83222662 33.23693673 26.20985388 H 28.34069594 34.32120596 24.88360413 NAME = C18H16N4O2(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H16N4O2/c1-23-15-9-13-14(10-16(15)24-2)22-18(12-6-4-8-20-12)17(21-13)11-5-3-7-19-11/h3-10,19-20H,1-2H3 # SMILES : COc1cc2nc(c3ccc[nH]3)c(nc2cc1OC)c1ccc[nH]1 # Smarts: Unknown # Reference code: WUJBUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.93615925 47.45276409 31.36894321 C 39.04198275 48.21690426 32.09117409 O 37.77508352 48.51961476 31.70577865 C 37.32924141 47.99839839 30.45729442 H 39.68247939 47.03952391 30.39556491 H 36.29824639 48.34644572 30.34298244 H 37.93989201 48.37761200 29.62276154 H 37.34876974 46.89713284 30.45224869 C 39.43114659 48.77490659 33.36187663 C 40.69075316 48.52715223 33.86880100 O 38.47088846 49.51872148 33.97000603 C 38.79388354 50.09923505 35.23011696 H 41.00589864 48.91159431 34.83599285 H 37.90238044 50.65445026 35.53690050 H 39.64742451 50.79036505 35.14647756 H 39.02248594 49.32688641 35.98135248 N 43.81681457 45.30220057 29.45347710 C 44.31588978 45.79347477 30.64131199 C 45.70905519 45.77607785 30.52501128 C 46.02818660 45.26127157 29.24739870 C 44.83156761 44.97619183 28.60386001 H 42.81940306 45.30822592 29.26793294 H 46.41009281 46.12057777 31.27435015 H 47.02071766 45.11154149 28.83736411 H 44.63512695 44.55991346 27.62265723 C 46.51268406 45.11648508 34.80352121 C 45.71467087 45.12856501 33.63641360 H 47.31344060 44.42306302 35.03508320 H 45.76935412 44.43019199 32.81123235 C 43.36587662 46.32244584 31.61082214 N 42.14519790 46.54880328 31.11550152 C 41.60932665 47.72518878 33.14738021 C 43.65765556 46.65087347 32.98862484 N 42.80239721 47.40050996 33.69086717 C 44.81177268 46.19010059 33.74883547 N 45.06591242 46.79465598 34.96181925 C 46.08577681 46.16333347 35.60923537 H 44.46747937 47.53799207 35.30624809 H 46.43866317 46.50462445 36.57547747 NAME = C26H15N3S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C26H15N3S/c27-16-26(19-10-2-1-3-11-19)24-22(14-17-8-4-6-12-20(17)28-24)30-23-15-18-9-5-7-13-21(18)29-25(23)26/h1-15H # SMILES : N#CC1(c2ccccc2)c2nc3ccccc3cc2Sc2c1nc1ccccc1c2 # Smarts: Unknown # Reference code: WUJPEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.21811452 29.93771462 31.78555293 C 35.93232751 29.09943130 30.27939928 H 35.82079791 28.14615896 30.79571365 C 35.27219176 29.30509563 29.04426676 H 34.65980638 28.50746612 28.62429353 C 35.39817996 30.50251274 28.37219393 H 34.90180351 30.68719591 27.42039158 N 35.60485450 34.93125000 25.78983069 S 38.65325341 34.93125000 30.60683806 N 36.30683969 37.15602335 28.21694730 N 36.30683969 32.70647665 28.21694730 C 37.04683903 36.18612791 28.70410626 C 37.04683903 33.67637209 28.70410626 C 37.70856735 36.27400759 29.96723754 C 37.70856735 33.58849241 29.96723754 C 37.61442963 37.45002727 30.68306223 C 37.61442963 32.41247273 30.68306223 H 38.10144727 37.54560511 31.65480605 H 38.10144727 32.31689489 31.65480605 C 36.86044029 38.52657729 30.16519090 C 36.86044029 31.33592271 30.16519090 C 36.71134263 39.76903192 30.83202151 H 37.21811452 39.92478538 31.78555293 C 35.93232751 40.76306870 30.27939927 H 35.82079791 41.71634104 30.79571365 C 35.27219176 40.55740437 29.04426676 H 34.65980638 41.35503388 28.62429353 C 35.39817996 39.35998727 28.37219392 H 34.90180351 39.17530409 27.42039158 C 36.19242385 38.32091369 28.91442925 C 36.19242385 31.54158631 28.91442925 C 37.24705081 34.93125000 27.84463176 C 38.68187717 34.93125000 27.23592470 C 36.29905736 34.93125000 26.72009852 C 39.31942260 36.13862037 26.93440592 C 39.31942260 33.72387963 26.93440593 H 38.82199767 37.08549060 27.13969272 H 38.82199768 32.77700940 27.13969273 C 40.58897904 36.13704864 26.35766744 C 40.58897904 33.72545136 26.35766744 H 41.07598983 37.08465597 26.12818220 H 41.07598983 32.77784403 26.12818220 C 41.23024880 34.93125000 26.07226800 H 42.22321759 34.93125000 25.62321170 NAME = C8H7F3O:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m1/s1 # SMILES : O[C@@H](C(F)(F)F)c1ccccc1 # Smarts: Unknown # Reference code: REKJUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.12236210 35.41470962 29.70247731 C 26.96851537 37.17829380 29.81736869 C 28.45392556 35.61516112 30.90956626 C 27.64262682 36.98169190 28.61242986 C 27.37259324 36.50095452 30.97247922 C 28.72152297 36.09847573 28.55302437 C 26.65159610 36.74433968 32.27835571 H 29.24617751 35.93931192 27.61105367 H 27.31943728 37.51362888 27.71789642 H 26.21377093 35.74716512 33.89887019 H 25.62393701 37.09145514 32.06424096 H 28.75944181 35.07988028 31.80671393 F 27.19303003 39.07534123 32.43694874 F 28.59914783 37.68243457 33.36975221 C 27.29707659 37.89245689 33.08799859 H 26.12148606 37.86440145 29.86095300 F 26.64571179 38.03376368 34.28627308 H 29.96141614 34.72039924 29.65967279 NAME = C11H15NO6S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C11H15NO6S/c1-7(13)10(11(14)15)12-19(16,17)9-5-3-8(18-2)4-6-9/h3-7,10,12-13H,1-2H3,(H,14,15)/t7-,10+/m1/s1 # SMILES : COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)[C@H](O)C # Smarts: Unknown # Reference code: OBUWEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.96641262 38.20279423 48.18678747 O 44.90571829 42.27805097 42.51111887 H 44.44637275 40.39320211 44.07283203 H 44.73829310 41.25625433 39.48896709 O 48.73645912 39.40795275 42.27498784 O 47.23125475 37.96185593 41.39686811 C 45.49219226 39.42900400 45.69910552 H 46.26459960 39.27825348 39.35790250 C 47.69628725 39.20332777 41.68996425 H 47.90885487 37.33565367 41.71800135 O 46.91177582 38.54248133 47.48296227 C 46.68379845 39.38082824 46.43563633 C 45.86655889 37.65283911 47.87106820 H 46.26106314 37.08593168 48.71952759 H 45.60612420 36.95770135 47.05763243 S 46.29278305 42.28688087 42.93403967 O 47.00057741 43.51075908 43.23994857 O 48.01651266 40.39053851 39.17350816 N 47.15869747 41.59282527 41.68687730 C 47.62124001 41.13738105 45.06124621 H 48.44200230 41.80818228 44.81242905 C 45.37250628 40.33258095 44.64210401 C 46.42960376 41.18309064 44.32344430 C 46.74770468 40.29139203 41.18455790 H 45.73711532 40.06629748 41.55511381 C 46.66613305 40.26898749 39.63906595 C 45.76001141 41.36579226 39.10156390 H 45.71037796 41.31154626 38.00424199 H 46.13146971 42.35359293 39.39834160 H 48.16557313 41.65865782 41.84841506 H 47.99309337 40.64729816 38.23959221 C 47.74616123 40.24292893 46.10983461 H 48.66057252 40.19034955 46.69874849 NAME = C19H16N4O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H16N4O2/c24-18-16-17(20-13-22(16)11-14-7-3-1-4-8-14)21-19(25)23(18)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,21,25) # SMILES : O=c1[nH]c2ncn(c2c(=O)n1Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: WUNZEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.96371361 44.37626499 46.95221043 H 36.84993371 44.36735214 44.62522789 O 41.71025664 44.28682974 43.82559805 N 44.33031645 45.71770258 48.30292155 C 43.55246282 45.12894474 47.31571142 C 42.62072477 44.04086544 47.34589859 O 42.33352779 43.34184299 48.32064328 N 42.01751367 43.82587545 46.07479305 C 42.25602593 44.55091389 44.88913843 N 43.16055504 45.59690721 45.00290467 C 44.53730345 45.23726450 49.67772766 C 45.66294986 44.23128119 49.77716673 C 45.41377354 42.86706458 49.58368579 C 46.46175048 41.94804605 49.64339558 C 47.76432438 42.38137476 49.89810409 C 48.01788923 43.73980812 50.09627790 C 46.97038205 44.65890647 50.03554427 C 41.02653417 42.73217208 45.98037153 C 39.60874048 43.18948561 46.25145273 C 39.10210241 43.19489864 47.55814666 C 37.79738993 43.62071959 47.80862010 C 37.48111005 44.04062292 45.45191253 C 38.78584874 43.61496604 45.20017673 H 43.59042156 44.79956934 50.01180031 H 44.39486485 42.53531914 49.38080454 H 46.25914214 40.88769611 49.49276328 H 48.58089380 41.66110968 49.94638982 H 49.03146392 44.08370561 50.30195093 H 47.17184774 45.72013671 50.19509838 H 41.11179532 42.31977417 44.97011287 H 41.33251797 41.98031294 46.71508942 H 39.74219200 42.86885496 48.37789975 H 37.41343786 43.61731609 48.82903947 H 39.18010197 43.61903389 44.18418566 H 43.33377164 46.13980782 44.16371866 N 44.67235300 46.89453818 46.40870466 C 44.97677091 46.75045144 47.69991106 C 43.79264038 45.88698078 46.18102010 H 45.67120224 47.38324189 48.24382063 H 44.75021779 46.11949569 50.29488099 NAME = C17H25NO2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H25NO2/c1-16(2)11-6-12-17(3,4)18(16)15(19)13-7-9-14(20-5)10-8-13/h7-10H,6,11-12H2,1-5H3 # SMILES : COc1ccc(cc1)C(=O)N1C(C)(C)CCCC1(C)C # Smarts: Unknown # Reference code: WUPBEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.20874910 23.33064371 36.75435751 C 28.55291068 23.03777812 41.11834272 O 30.98992802 22.67738738 39.40290496 H 26.73553218 23.09206909 38.88217028 H 28.29442948 22.30913377 37.14815338 H 27.26965837 23.39590968 36.18789650 H 29.35516257 22.29656179 41.05908972 H 27.64312303 22.59534656 40.69583706 H 28.35475018 23.26172096 42.17638118 C 31.11080820 23.70808634 37.30438165 C 28.16375063 24.36378654 37.89663989 C 26.80078567 24.15077629 38.59449458 C 26.55347481 25.05025736 39.80974162 C 27.86614290 25.40058468 40.51953432 C 28.96870821 24.33326540 40.38780378 C 28.22344672 25.77938525 37.28477543 C 30.22412149 24.92094336 41.06051237 N 29.25302256 24.11478067 38.91842339 H 31.13963866 25.84548312 37.55020951 H 26.01818185 24.30610578 37.83893159 H 25.86536111 24.54197682 40.49931953 H 26.04716513 25.97691386 39.50497774 H 27.69154499 25.56027468 41.59241203 H 28.26447759 26.35166290 40.13724298 H 29.02861815 23.50193153 36.05161102 H 29.09379055 25.88594039 36.62860525 H 28.27622689 26.56221123 38.04970625 H 27.32475508 25.95925762 36.67790719 H 30.56030251 25.81823415 40.52272189 H 31.04814156 24.20350841 41.09788024 H 29.97627544 25.21602000 42.08913671 C 31.59289198 22.63894942 36.53093550 C 32.33606586 22.86732467 35.38524408 H 31.36794204 21.61903607 36.84151464 H 32.69345456 22.04355518 34.76847003 C 33.76655551 25.60937934 33.44178973 H 32.87980356 26.22776406 33.22931888 H 34.34258393 25.47478990 32.52106973 C 32.65879208 24.18141251 35.00454976 C 32.22997153 25.25576210 35.79252341 C 31.45436173 25.00791617 36.92877565 O 33.40147214 24.29955879 33.86477843 H 32.49670460 26.28019110 35.54196543 H 34.39376635 26.11676298 34.19200652 NAME = C18H26N2O3(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H26N2O3/c1-23-17(21)10-13-5-4-7-16-14-9-12(11-20(13)16)15-6-2-3-8-19(15)18(14)22/h10,12,14-16H,2-9,11H2,1H3/b13-10+/t12-,14+,15-,16+/m0/s1 # SMILES : COC(=O)/C=C/1\CCC[C@H]2N1C[C@@H]1C[C@H]2C(=O)N2[C@H]1CCCC2 # Smarts: Unknown # Reference code: WURDAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.58851865 28.98280799 29.00465297 H 27.68267489 29.09783351 29.02599325 H 26.17418514 29.90829909 28.57188858 C 26.19768043 27.78282597 28.13621106 H 26.51031330 27.95037669 27.09552484 H 26.74607935 26.89124391 28.48558580 C 24.69251590 27.51137528 28.21441281 H 24.43451603 26.58922680 27.67367426 H 24.13386782 28.33168662 27.73650276 C 24.24041828 27.39280997 29.67009878 H 23.15281006 27.30460501 29.75691031 H 24.70045339 26.50509788 30.13957019 N 24.63444170 28.57374091 30.43619837 N 25.44134244 29.26086123 33.46650132 C 25.53659272 28.47025621 34.59905655 C 26.75227390 28.08775287 35.11159442 H 27.67471243 28.49231495 34.70763010 C 26.96997675 27.15969821 36.21074284 H 28.36479358 25.18705450 37.33943769 H 28.22724328 26.53881491 38.49271746 O 26.16623362 26.49866974 36.85692567 O 28.32617195 27.09597973 36.47423313 C 24.23490365 28.03602424 35.22006856 H 24.44577350 27.57084061 36.18605120 H 23.79482402 27.25032372 34.58211051 C 23.25260071 29.20015487 35.32921944 H 22.30621435 28.85550447 35.76803079 H 23.65788536 29.96745921 36.00949093 C 23.02099698 29.77317949 33.94028979 H 22.53571412 29.01890247 33.30475687 C 26.46642786 30.04713187 31.32520735 C 26.67286654 29.66668766 32.79548715 H 27.37416407 28.82550423 32.83985474 H 26.56038057 27.94052602 30.88559583 C 23.66094554 29.36236431 30.99090216 O 22.45792850 29.11432081 30.86928045 H 25.27217639 31.46244930 30.16592983 H 22.34572511 30.64077548 33.96098369 C 24.32817817 30.22447625 33.29275580 H 24.64288329 31.17176845 33.78386711 C 24.13502749 30.57269510 31.79359753 H 23.31076564 31.29622815 31.74261655 C 25.41960550 31.15063859 31.20993025 H 25.73384385 32.04370640 31.77255654 H 27.44221225 30.40403902 30.96186345 H 27.14700458 30.51715235 33.32738333 C 28.68553359 26.21634118 37.54820166 H 29.77648070 26.26893825 37.61802091 NAME = C13H9Cl2NO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H9Cl2NO/c14-10-6-7-12(11(15)8-10)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17) # SMILES : Clc1ccc(c(c1)Cl)NC(=O)c1ccccc1 # Smarts: Unknown # Reference code: RIYQIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.62663368 52.06271369 42.37096186 C 30.45095696 50.30849924 42.80001498 C 30.25919265 49.21576370 43.64394999 H 29.45470307 48.50658122 43.46622309 Cl 29.38476509 50.53284760 41.44425348 C 32.17364154 49.94038224 44.99263160 C 32.33728137 51.03053413 44.11991106 H 33.14980376 51.72509813 44.31092722 C 31.11658655 49.04402785 44.72402779 N 32.98376403 49.70152265 46.10065009 H 32.74515965 48.85875790 46.61639979 Cl 30.86504997 47.67190570 45.77605651 C 34.08497995 50.41082646 46.54630852 C 34.68463006 49.88278647 47.81707049 C 36.02791247 50.19547373 48.06741330 H 36.56336267 50.79636125 47.33363037 C 36.65185967 49.74619067 49.22785279 H 37.69957779 49.98638034 49.40758445 C 35.93666506 48.99211518 50.16162852 H 36.42348109 48.64494954 51.07283445 C 34.59315516 48.69268942 49.93022459 H 34.02501380 48.12217847 50.66453417 C 33.96944663 49.13301423 48.76335705 H 32.90923566 48.91630937 48.62249688 O 34.55280655 51.38208010 45.95852075 NAME = C17H21NO3(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H21NO3/c1-12(10-14-6-4-3-5-7-14)17(20)15-8-9-16(11-15)18(21)13(2)19/h3-10,15-17,20-21H,11H2,1-2H3/b12-10+/t15-,16+,17+/m1/s1 # SMILES : O[C@H]([C@@H]1C=C[C@@H](C1)N(C(=O)C)O)/C(=C/c1ccccc1)/C # Smarts: Unknown # Reference code: WUVSOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.26023461 27.37373502 19.77415700 C 16.76312283 28.12646080 20.86490705 C 16.82297400 27.36279540 19.69791033 C 18.05290503 26.98878594 19.15907963 H 19.36734071 27.65928388 16.89396549 H 19.74558556 25.98724799 16.44689474 H 15.90277232 27.04592114 19.20654392 H 18.07275480 26.36361506 18.26877477 C 19.17715766 28.11901304 20.96737329 C 17.94930832 28.49910972 21.50151628 H 20.09998945 28.40890643 21.47269290 H 17.91622956 29.08422786 22.42074135 H 15.79961462 28.41758890 21.28258860 O 26.67612880 22.25487640 18.77245308 N 24.85455629 23.46756393 19.36961134 C 26.86475183 23.58444468 20.78140542 O 24.43445430 24.58819843 20.12687732 C 26.15840854 23.04621708 19.55699231 O 23.16117375 27.33659761 16.95909527 C 24.13872945 23.27236721 18.10449056 C 24.11181008 24.51576509 17.17230793 C 22.64480076 25.02141568 17.14614527 C 22.68074341 22.97794060 18.35140860 C 21.88254268 23.92738106 17.85165325 C 22.46643234 26.40165427 17.80948476 C 21.01692420 26.79800031 18.00690208 C 20.58949572 27.01277766 19.27171420 H 27.04375391 24.66342737 20.68232305 H 27.82056927 23.06134619 20.87166561 H 23.62569705 24.27936301 20.57459978 H 23.12528591 28.20165737 17.39673834 H 24.67343497 22.42877236 17.64776198 H 24.80265797 25.29367497 17.51647845 H 24.43491392 24.22385093 16.16660941 H 22.29661834 25.12292835 16.10504769 H 22.35202447 22.09355321 18.89750869 H 20.79562933 23.92940772 17.93303067 H 22.95757346 26.36135454 18.79772779 H 21.35345220 26.93932964 20.05358150 H 20.82184122 27.29232213 15.93285427 H 26.26909418 23.44078948 21.69137288 NAME = C19H18O5:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H18O5/c1-23-18(21)15-7-3-13(4-8-15)11-17(20)12-14-5-9-16(10-6-14)19(22)24-2/h3-10H,11-12H2,1-2H3 # SMILES : COC(=O)c1ccc(cc1)CC(=O)Cc1ccc(cc1)C(=O)OC # Smarts: Unknown # Reference code: WUXDID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.82453895 31.39223513 23.14173718 H 25.22714011 30.68606339 22.41022382 H 24.29791916 30.85940717 23.94332498 H 24.12663051 32.08961682 22.66167326 O 24.54528173 33.27341278 24.98381308 C 25.67805723 33.03516210 24.60609393 C 28.18767315 33.41410528 24.63949747 H 28.31600183 32.64190237 23.88395927 H 30.28991419 33.83964492 24.77770758 C 30.33467727 35.80719645 26.67950627 H 31.01487598 36.13526219 25.87298750 H 30.03001073 36.72702213 27.20028040 C 29.14364349 35.08858624 26.11530986 C 27.85517956 35.38634585 26.57862394 H 27.72116490 36.15894346 27.33760076 C 26.74455333 34.71385327 26.08088567 H 25.74071859 34.94453461 26.43476446 C 26.90120552 33.72109881 25.10542653 C 29.29384567 34.09201138 25.14110887 O 36.45402121 32.09567859 31.58834123 O 37.87526653 33.27334582 30.26887469 C 36.74250097 33.03514484 30.64665250 C 37.59603183 31.39224162 32.11103028 H 37.19343724 30.68608562 32.84256098 H 38.12261532 30.85939635 31.30943272 H 38.29396954 32.08960973 32.59106796 O 31.21023280 33.75892453 27.62646755 C 31.21025520 34.96987861 27.62643583 C 32.08586256 35.80721253 28.57332662 H 31.40568561 36.13529765 29.37985582 H 32.39052420 36.72702485 28.05252687 C 33.27690502 35.08860435 29.13750875 C 34.56535820 35.38633560 28.67415171 H 34.69936140 36.15891978 27.91515908 C 35.67598949 34.71383528 29.17186876 H 36.67981758 34.94449711 28.81795766 C 35.51935160 33.72109956 30.14734849 C 34.23289254 33.41413168 30.61331927 H 34.10457522 32.64194267 31.36887326 C 33.12671441 34.09204382 30.11172797 H 32.13065228 33.83969486 30.47516057 NAME = C17H24N2O4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C17H24N2O4/c1-12(20)19(4)17(2,3)16(22)18-14(15(21)23-5)11-13-9-7-6-8-10-13/h6-10,14H,11H2,1-5H3,(H,18,22)/t14-/m0/s1 # SMILES : COC(=O)[C@@H](NC(=O)C(N(C(=O)C)C)(C)C)Cc1ccccc1 # Smarts: Unknown # Reference code: XACJEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.02289719 19.54227714 14.90987780 N 10.28476704 20.22880848 12.67405798 C 7.56504141 18.82925844 15.85687077 H 7.95611230 17.81010491 15.87222035 C 9.47307012 19.50125384 17.37355797 H 9.37573470 19.84104209 18.41393355 H 9.61723193 18.41132335 17.39820787 C 11.94633774 19.74290455 17.63785033 C 12.32546169 18.79117480 12.89489541 H 12.43325656 18.54269903 11.83114677 H 13.32755913 18.79069930 13.34038919 H 11.74239300 18.00666309 13.39360044 C 9.85850184 19.34292063 11.59736125 H 8.78056674 19.43028648 11.44893138 H 10.35552616 19.58138733 10.64200908 H 10.07241412 18.29728044 11.84491218 H 7.51670348 20.64624126 12.67705803 O 10.01438856 22.20279495 13.78189280 O 12.77122821 21.05603203 15.12491501 N 10.87175195 19.83235362 15.38759207 C 6.40800256 19.11709287 15.12828243 H 5.90412997 18.32393682 14.57530252 C 5.89546593 20.41394895 15.11872647 H 4.99078339 20.64281414 14.55555475 C 6.55081653 21.41956917 15.83408650 H 6.16164747 22.43759531 15.82592760 C 7.70277474 21.12831697 16.56093346 C 8.22333370 19.82593232 16.58990390 C 10.74402944 20.16211767 16.79028282 H 10.68127996 21.25534776 16.91578593 C 11.82312469 20.45861025 14.63025963 C 11.71749744 20.19204900 13.10255646 C 12.53593740 21.23325233 12.32968290 H 12.50052741 21.01154146 11.25397552 H 12.14774196 22.24107258 12.50794820 H 13.58025048 21.21072929 12.65928135 C 9.55564275 21.35668937 13.01489670 C 8.15650107 21.50773115 12.44565138 H 7.72019793 22.39769212 12.90569181 H 8.17344761 21.64208087 11.35492155 O 12.25689950 20.30652528 18.66605144 H 8.20713470 21.92353179 17.11131268 C 13.70778521 18.20934085 17.91221072 H 14.07120371 17.31018819 17.40681261 H 14.47640340 18.99197226 17.90584153 H 13.43147038 17.98615346 18.95028399 NAME = C14H10FN3O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H10FN3O/c15-10-5-3-9(4-6-10)11-8-12(18-14(16)17-11)13-2-1-7-19-13/h1-8H,(H2,16,17,18) # SMILES : Fc1ccc(cc1)c1nc(N)nc(c1)c1ccco1 # Smarts: Unknown # Reference code: RIYSAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 15.55722334 30.68773971 35.20763468 C 17.69320535 30.46997839 34.21156923 C 16.75315879 31.24093869 34.88655771 C 16.99772500 32.56338392 35.23858070 H 16.22997663 33.13759775 35.75424823 C 18.22932289 33.12298095 34.90806980 N 23.12465403 32.18755934 31.62201353 H 24.09878701 32.42992378 31.50458339 H 22.81744121 31.26066357 31.36158650 N 21.23256070 32.30260861 32.93423893 N 23.00253180 33.92688821 33.12948198 C 19.20795682 32.37753299 34.23065210 C 18.91540456 31.04824474 33.88362820 H 19.67122590 30.47653271 33.34864874 H 18.41468508 34.16480213 35.16554576 C 20.52453439 32.95543439 33.87208946 C 21.02397745 34.11157775 34.48483676 H 20.48510962 34.63312722 35.26943592 C 22.28530109 34.56301117 34.07326491 C 22.42978069 32.82724027 32.61055138 C 22.89991501 35.74527089 34.64911351 O 22.20084217 36.42516271 35.62036127 C 24.10051463 36.37410257 34.42099936 H 24.84762169 36.05230956 33.70596683 C 24.14542915 37.49717880 35.29433673 H 24.94182826 38.22592023 35.39277863 C 22.97235292 37.48143960 35.99713714 H 22.55269923 38.11953799 36.76511113 NAME = C22H20N2O(3):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H20N2O/c1-16(17-10-4-2-5-11-17)24-21(18-12-6-3-7-13-18)23-20-15-9-8-14-19(20)22(24)25/h2-16,21,23H,1H3/t16-,21+/m0/s1 # SMILES : C[C@H](N1[C@@H](Nc2c(C1=O)cccc2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: XAFVOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.01306255 39.84615073 38.83304269 H 33.50690014 39.20614411 38.11050505 C 35.18800322 39.41659232 39.44884112 H 35.61122453 38.44213250 39.20523907 C 35.83377615 40.24451666 40.36721777 N 35.40072536 42.38885842 43.00844384 N 36.32766566 43.73795566 41.27906581 O 35.61765246 45.90254878 41.04128163 C 36.06828401 42.36386354 41.70499481 C 35.44668183 44.77655250 41.51717947 C 34.31831224 44.45563736 42.42561197 C 33.27973201 45.37413480 42.60318165 H 33.31389600 46.29422115 42.02064476 C 32.25105682 45.11803646 43.50421836 H 31.44166119 45.83446491 43.63544378 C 32.27219493 43.93099614 44.24695079 H 31.47316953 43.71993168 44.95809360 C 33.29949619 43.00659230 44.08720457 H 33.30616310 42.08297993 44.66826774 C 34.33133425 43.25713448 43.16927755 C 35.32486949 41.50961590 40.67501468 C 34.14586073 41.93650351 40.04818628 H 33.74075383 42.92586962 40.25553451 H 32.57880534 41.45114582 38.65637132 H 36.12484916 43.80263725 38.28655212 H 35.24614259 41.45706184 43.38317417 H 38.09358059 40.38831074 36.55358030 H 36.76837391 39.91794193 40.82705633 C 38.90279163 41.10790055 38.42079375 H 39.68907112 40.35384193 38.46415197 C 38.01220188 41.12855257 37.34934556 C 37.01677788 42.10823784 37.29937019 H 36.31628081 42.13415632 36.46488657 H 37.04746252 41.88685527 41.86331975 C 37.57495156 44.02764471 40.53778326 H 37.37519667 45.00852793 40.08370835 C 38.74321750 44.19115768 41.51329943 H 38.51831967 45.00601720 42.21141646 H 39.66662217 44.44301617 40.97529956 H 38.93044972 43.28390162 42.10526055 C 37.78788778 43.02495031 39.41505677 C 38.79013872 42.05033743 39.44654013 H 39.49205033 42.01462305 40.27952784 C 36.91283303 43.04890304 38.31894177 NAME = C19H18N2O3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H18N2O3/c1-2-22-19-15-16(13-9-5-3-6-10-13)20-23-18(15)17(21-24-19)14-11-7-4-8-12-14/h3-12,15,18-19H,2H2,1H3/t15-,18+,19-/m0/s1 # SMILES : CCO[C@H]1ON=C([C@H]2[C@@H]1C(=NO2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: XAGJIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 60.72449406 46.17412123 47.07084150 C 62.84456406 46.14472947 46.70642162 H 63.62651033 46.78874150 46.25347185 O 62.88318016 44.87753883 45.98222411 N 62.57490058 44.91422204 44.63606169 C 61.84563999 45.88819401 44.17978149 C 61.17470356 46.90835077 45.05621814 H 60.08636315 46.86947455 44.87273471 O 63.09972891 45.86706960 48.02874826 H 61.11743060 46.88597019 49.26821160 C 61.55280041 45.86649153 42.72896562 C 60.76842336 46.87080171 42.13649646 H 60.39420254 47.70044678 42.73414657 C 60.48338449 46.83829760 40.77120984 H 59.87663579 47.62969218 40.33146756 C 60.97586867 45.80706479 39.97345469 H 60.75337273 45.78294872 38.90677848 C 61.76430125 44.80691044 40.55215632 H 62.15768571 43.99834521 39.93582814 C 62.05360758 44.83553542 41.91102654 H 62.66916585 44.05982972 42.36219578 O 61.60817334 48.28501753 44.73138707 N 61.58683034 49.02846014 45.90695071 C 61.46684971 48.25231392 46.93710413 C 61.40302801 48.79848310 48.29421092 C 61.20083195 47.96181824 49.40479343 C 61.13163939 48.49558611 50.69123808 H 60.97560265 47.83062997 51.54065063 C 61.26321146 49.86919097 50.89176490 H 61.20989849 50.28489980 51.89780575 C 61.46407488 50.71082655 49.79204781 H 61.56821489 51.78569093 49.94018322 C 61.53208998 50.18561911 48.50766679 H 61.68672705 50.83851405 47.65020540 C 64.48338151 45.60624213 48.34672579 H 65.10483777 46.39497039 47.88783369 H 64.78344680 44.63886424 47.91574503 C 64.61646940 45.60993739 49.85453810 H 65.66036892 45.42589482 50.14039264 H 63.99595572 44.82313230 50.30237920 H 64.30601772 46.57686021 50.27097458 NAME = C22H18N2O4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1 # SMILES : O=C1O[C@@](C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1 # Smarts: Unknown # Reference code: XALTIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.11608742 29.17475273 39.15967213 H 34.37040830 28.82756429 38.55953252 H 34.68655394 26.57673684 39.10176083 C 34.77105526 34.03984331 37.02998402 C 33.88795719 35.10292217 36.85990674 H 33.49340306 35.35148084 35.87581457 O 32.57026426 36.85906216 37.72396890 C 33.49520598 35.86547719 37.96117050 C 33.98152546 35.55850048 39.23638802 C 34.87060838 34.49957903 39.39519905 C 32.51419151 37.96115596 38.56562694 C 33.65096997 38.72030795 38.85714652 C 33.52046840 39.86460921 39.64305787 C 32.26919528 40.25542278 40.12624456 C 31.14118075 39.49343001 39.81781675 C 31.25892760 38.34150104 39.03890247 H 33.66198715 36.13884100 40.10008909 H 35.22599327 34.25468897 40.39536257 H 34.62208775 38.41602088 38.46868284 H 34.40438725 40.46027619 39.87088950 H 32.17466628 41.15213129 40.73743602 H 30.16078508 39.79231421 40.18823913 H 30.39186453 37.73200449 38.78831110 O 35.98753365 29.76348064 36.47299996 O 36.42847892 31.86344961 37.23094945 O 35.48466181 31.65072192 40.64522345 N 35.58503859 30.38554719 38.68843202 C 36.00945631 30.57986674 37.35547933 C 36.27074037 32.59196779 38.49209217 C 35.71793402 31.53060870 39.46442530 C 37.65276256 33.06890810 38.93742826 C 35.27874724 33.73042726 38.29677855 C 36.07254219 28.18677045 39.50056081 C 37.35502630 28.52350908 39.94635497 C 38.23883562 27.51646985 40.33317710 C 37.85800998 26.17531897 40.28985992 C 36.57413416 25.84598164 39.84903438 C 35.68524425 26.84124770 39.45325198 H 37.57694577 33.56968076 39.90932943 H 38.04886695 33.77778122 38.20111376 H 38.34385464 32.22129183 39.03149546 H 37.66216022 29.56632035 40.00482817 H 39.23623522 27.79005097 40.67706479 H 38.55324547 25.39448710 40.59450930 H 36.26153365 24.80292578 39.80322244 NAME = C21H16ClN3O2(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H16ClN3O2/c1-13-18-19(14-8-10-16(27-2)11-9-14)17(12-26)20(22)23-21(18)25(24-13)15-6-4-3-5-7-15/h3-12H,1-2H3 # SMILES : O=Cc1c(Cl)nc2c(c1c1ccc(cc1)OC)c(C)nn2c1ccccc1 # Smarts: Unknown # Reference code: XAQMOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.48334940 30.04659598 14.09038606 C 20.39822624 29.31316942 15.90692751 H 19.79920249 29.94440427 16.56315766 C 21.33763611 28.45221800 16.46737641 H 21.48307462 28.40090255 17.54268033 H 26.62217566 20.63924742 19.19624863 N 23.06905662 26.76695871 16.22708589 N 23.22223838 26.78032755 17.59326044 C 24.15042373 25.89241603 17.91394272 C 24.65059324 25.25760412 16.72890201 C 25.57056972 24.24673920 16.41260273 C 25.68396614 23.86481591 15.05494242 C 24.86655385 24.54609086 14.09805415 N 24.01339857 25.51227378 14.37469540 C 23.91345124 25.84176980 15.66690105 C 22.11357637 27.63536743 15.63281025 C 21.94469334 27.68560553 14.24188169 H 22.54501330 27.04945706 13.59828554 C 20.99764324 28.55462982 13.70179133 H 20.87124841 28.58796708 12.61983638 C 24.50011009 25.67560691 19.34702459 H 25.51232976 26.03554317 19.57600754 H 24.47697907 24.60854047 19.60454805 C 26.35904813 23.59300986 17.48794409 C 27.33496550 24.30906718 18.18818416 H 27.54465479 25.34170300 17.90840150 C 28.06028959 23.72378825 19.22618255 C 27.79783919 22.39624034 19.59180716 C 26.81537996 21.66952647 18.90091170 C 26.11317235 22.25981281 17.86084865 H 25.35312612 21.68589563 17.33054186 C 26.69635835 22.83614561 14.70685871 H 27.46429594 22.70117771 15.50352937 O 26.74579830 22.17487173 13.68565597 Cl 24.98224210 24.16285650 12.40875753 H 23.78625278 26.21465982 19.97943292 H 28.82283033 24.30758727 19.73664847 O 28.43457459 21.72581995 20.59176194 C 29.44685111 22.41557299 21.32189078 H 30.27594232 22.72583909 20.66682651 H 29.81835642 21.69939701 22.06078603 H 29.03954935 23.29688965 21.84189128 NAME = C19H21N3O3S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H21N3O3S/c1-2-25-17(24)19(16(23)21-18-20-9-11-26-18)12-13-6-3-4-7-14(13)22-10-5-8-15(19)22/h3-4,6-7,9,11,15H,2,5,8,10,12H2,1H3,(H,20,21,23)/t15-,19+/m0/s1 # SMILES : CCOC(=O)[C@@]1(Cc2ccccc2N2[C@H]1CCC2)C(=O)Nc1nccs1 # Smarts: Unknown # Reference code: XARRIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.21870300 36.86414548 35.06359056 H 43.09282222 36.38725967 25.44691985 H 41.30206731 35.06481870 26.31667554 H 41.64035335 30.21049139 30.22843400 S 42.08013790 36.56445201 32.76907926 O 42.92450512 36.36117493 30.17930493 O 47.11383891 35.22924813 28.69768274 O 46.16988310 36.76005493 30.08486239 N 42.89597240 34.66089512 27.65143191 N 44.09332962 35.07444385 31.62218610 H 44.83367179 34.39733909 31.77757794 N 43.74095231 34.94214255 33.93529262 C 42.55702917 33.50870572 28.32686741 C 41.25909041 32.96032097 28.24435517 H 40.49731142 33.46120432 27.65030634 C 40.94127491 31.78309299 28.91314523 C 41.89140479 31.12830815 29.69927253 C 43.16474381 31.68523437 29.81429438 H 43.90981539 31.20551413 30.45253558 C 43.51960473 32.85426974 29.14160755 C 44.87979550 33.47309510 29.32537256 H 45.59236054 33.17150360 28.54383966 H 45.32589235 33.13046657 30.27120001 C 44.76676305 35.01773231 29.25771667 C 44.20110252 35.29517566 27.82616911 H 44.93846870 34.82562289 27.15109455 C 43.99175379 36.75712120 27.39919210 H 44.88601237 37.16008820 26.90818225 H 43.75831532 37.37835577 28.26972623 C 42.77961285 36.67839850 26.46005174 H 42.24130533 37.63033550 26.38365325 C 41.91459070 35.57469373 27.07455969 H 41.23921580 35.97172998 27.85439791 C 43.83641118 35.56012120 30.36357700 C 43.40967893 35.44013179 32.76726143 C 42.92027323 35.45459269 34.90754597 H 43.06470616 35.13833500 35.93826072 C 41.96856791 36.34016272 34.48072991 C 46.15477284 35.65229723 29.31260553 C 47.43503691 37.47531446 30.15713595 H 47.69203682 37.82447332 29.14703230 H 48.21593904 36.77107755 30.47526909 C 47.25232394 38.61647276 31.13263733 H 46.98964228 38.24489888 32.13117963 H 48.18746681 39.18610425 31.21368324 H 46.46153149 39.30015349 30.79925451 NAME = C6HCl2N3O7:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C6HCl2N3O7/c7-1-3(9(13)14)2(8)5(11(17)18)6(12)4(1)10(15)16/h12H # SMILES : O=N(=O)c1c(O)c(N(=O)=O)c(c(c1Cl)N(=O)=O)Cl # Smarts: Unknown # Reference code: RESVIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 140, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 43.84399601 51.28184308 42.48950145 O 45.11328436 50.70716239 39.36071285 N 43.81373671 48.98656144 44.45451664 C 44.80472789 48.91244208 43.34920031 C 44.88176686 49.92171279 42.40409919 O 44.18584523 49.54236567 45.48028469 O 45.46970242 46.85916157 44.23824259 O 47.24386183 45.60370403 43.03409170 O 48.58043908 46.62543024 41.65431240 N 47.54740643 46.58633235 42.30014165 C 45.63497121 47.78126716 43.30249685 C 46.61627213 47.70314633 42.26929735 H 46.10103579 46.11175786 43.97729382 Cl 47.73374885 48.65455334 39.92186380 O 46.61958327 51.79510667 40.52849234 N 45.85654718 50.85982628 40.32191933 C 45.81517245 49.79757575 41.36551708 C 46.68396518 48.71460073 41.27689532 NAME = C21H18O2(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H18O2/c1-23-19(22)7-2-4-14-12-17-10-8-15-5-3-6-16-9-11-18(13-14)21(17)20(15)16/h3,5-6,8-13H,2,4,7H2,1H3 # SMILES : COC(=O)CCCc1cc2ccc3c4c2c(c1)ccc4ccc3 # Smarts: Unknown # Reference code: CARLOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.67924371 45.68779140 44.63133877 C 42.65886698 44.97284807 47.04405136 H 42.07750302 45.74196099 46.53359628 C 42.25568028 44.50502135 48.29363555 H 41.35713388 44.91122559 48.75820814 C 42.99087049 43.52259266 48.95473389 H 42.66812410 43.16208988 49.93245212 C 44.57321972 43.45848926 47.09647827 C 44.15275137 42.98373752 48.37679274 C 43.81355867 44.46522672 46.42505336 H 48.23961673 40.64663620 47.04977717 H 49.51323491 40.30712932 44.98024196 O 54.22037207 41.85479993 44.32372453 O 53.08867635 43.59327403 45.24388070 C 47.66103410 41.41866833 46.53732361 C 48.08209134 41.87514681 45.28451226 C 47.33030632 42.86086741 44.63717324 H 47.64956109 43.22280149 43.65714351 C 45.38692681 44.40978412 44.56106426 H 45.71194898 44.76819293 43.58309051 C 44.93598390 41.97252469 49.02293968 H 44.61227271 41.61170902 50.00046833 C 46.06125303 41.46496272 48.44047807 H 46.64420889 40.69505751 48.94842208 C 46.50790001 41.92373463 47.15835412 C 45.74642410 42.93040762 46.49173298 C 46.16948775 43.40092294 45.21205367 C 49.35306982 41.34979793 44.66355232 H 49.24640605 41.32950909 43.56727962 C 50.58269612 42.19420747 45.03900801 H 50.42574186 43.23638172 44.72656960 H 50.68617413 42.22419720 46.13382859 C 51.86705650 41.65749708 44.41322609 H 52.07101465 40.62342564 44.73053265 H 51.77739477 41.61037124 43.31479411 C 53.08826498 42.49686144 44.72409583 C 55.44556952 42.58240731 44.54441848 H 55.43627678 43.53251678 43.99574747 H 56.24187784 41.93180886 44.17253797 H 55.58516628 42.79066242 45.61245713 NAME = C19H24O2S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H24O2S/c1-3-13-5-9-17-16-7-4-12-10-14(21-2)6-8-15(12)18(16)22-11-19(13,17)20/h3,6,8,10,13,16-18,20H,1,4-5,7,9,11H2,2H3/t13-,16+,17+,18-,19+/m0/s1 # SMILES : C=C[C@H]1CC[C@H]2[C@@]1(O)CS[C@@H]1[C@@H]2CCc2c1ccc(c2)OC # Smarts: Unknown # Reference code: XAWFOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.89798468 24.41364638 27.06030094 H 34.78827153 25.61547436 28.36619509 O 33.32241130 29.06347672 20.21981667 C 32.86644546 27.91796843 22.34082779 H 31.79461004 28.09846141 22.30259799 C 33.72166158 28.36895908 21.32850838 C 35.09096383 28.10188848 21.41955022 C 31.93506480 29.35224799 20.08485464 H 31.33265121 28.43146454 20.02670126 H 31.56772959 29.97530986 20.91599538 H 31.83638031 29.90751020 19.14680861 S 34.44061711 26.65685919 26.25656633 C 33.40562958 27.22050376 23.42031385 H 32.73402043 26.86899106 24.20423703 C 34.77584216 26.96121503 23.53407267 H 35.05661300 25.09840485 24.55968124 C 36.72018398 25.59098453 27.35870610 C 37.32853706 25.29706003 25.96114317 H 37.00501082 24.27658738 25.67747556 C 38.83166332 25.25883776 26.26454050 H 39.41098619 24.73741165 25.49244495 C 38.92835933 24.55134384 27.63629642 H 39.69500194 25.00425491 28.27578477 H 39.20609250 23.49545348 27.51160370 C 37.51845526 24.64919296 28.30638345 H 37.57495798 25.15398939 29.28006104 C 36.89302187 23.30033268 28.50009902 H 36.82922969 22.65919352 27.61275080 C 36.44179592 22.82635856 29.66450907 H 36.00966144 21.82942301 29.74820716 H 36.49621579 23.42041091 30.57884353 H 35.73920446 28.44859494 20.61349305 C 35.62897916 27.40767864 22.50283175 C 37.11831919 27.14729937 22.54184988 H 37.47511877 26.92527154 21.52549219 H 37.63323891 28.07535474 22.84549226 H 37.19379308 25.04971674 23.10242392 O 37.05533691 26.91935349 27.78727739 H 36.39662356 27.50554244 27.35897262 C 37.50496119 26.02826298 23.50634752 H 38.59766258 25.99068785 23.61382293 C 36.84549066 26.25715317 24.87078968 H 37.09190394 27.28595469 25.18915015 C 35.31702528 26.16383254 24.70561380 H 39.21601635 26.28630190 26.33237064 NAME = C17H21NO5S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H21NO5S/c1-3-21-15-14-17(16(19)22-15,13-5-4-10-18(13)23-14)24(20)12-8-6-11(2)7-9-12/h6-9,13-15H,3-5,10H2,1-2H3/t13-,14+,15-,17-,24+/m1/s1 # SMILES : CCO[C@@H]1OC(=O)[C@@]2([C@H]1ON1[C@@H]2CCC1)[S@@](=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: XAZGUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.73581127 32.76773322 27.95456332 O 29.74969329 39.35184546 28.08914861 C 29.15069501 38.45583557 28.63810226 O 28.38434307 37.56560272 27.94242900 C 28.15500349 36.95613563 30.24512880 H 28.51220135 36.12126921 30.86877975 O 28.41260396 35.29273839 28.54774242 C 27.83992071 36.51971617 28.81042415 H 26.75455272 36.52029958 28.61136555 O 26.98055987 37.55565152 30.76423757 N 27.48125779 38.50213858 31.79541457 C 26.42317927 39.52544960 31.87481230 H 26.59934773 40.07376300 32.81316312 H 25.45165212 39.02536917 31.95158443 C 26.60269672 40.44207210 30.65862572 H 26.17544654 39.97151820 29.76273373 H 26.12374863 41.42067196 30.78616647 C 29.14872530 38.10911521 30.11225057 C 28.64040862 39.17947381 31.10831497 H 29.40552252 39.33447708 31.88182087 C 28.13197577 40.53956538 30.55638089 H 28.50428643 41.34142120 31.20871257 H 28.49597327 40.75211306 29.54657689 C 28.12692748 34.77232154 27.23525450 H 27.07221877 34.98729115 26.98497218 H 28.76109702 35.29122113 26.49939365 C 28.39513535 33.28248848 27.24423378 H 29.43421045 33.07928697 27.52755857 H 31.70862467 32.97926090 29.69643273 C 32.41152719 33.00220526 27.05245897 H 31.88154497 33.02611191 26.09013375 H 32.19081668 32.04449621 27.53931915 H 33.48811420 33.02023496 26.82699954 S 30.95728565 37.73032723 30.63882568 O 30.85871404 37.17172963 32.02132744 C 31.32019149 36.34267187 29.53645460 C 31.34412241 35.06257799 30.08269110 H 31.09546615 34.92970773 31.13558744 C 31.69331040 33.98435965 29.27199130 C 32.02202042 34.16691182 27.92283579 C 32.00266734 35.47104193 27.40321919 H 32.26513804 35.63718193 26.35712100 C 31.67091030 36.56166314 28.20107004 H 31.67834465 37.56853959 27.78407658 NAME = C21H24O2(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H24O2/c1-16(2)21(3,15-19(22)17-11-7-5-8-12-17)20(23-4)18-13-9-6-10-14-18/h5-14,20H,1,15H2,2-4H3/t20-,21-/m1/s1 # SMILES : CO[C@@H]([C@@](C(=C)C)(CC(=O)c1ccccc1)C)c1ccccc1 # Smarts: Unknown # Reference code: XAZTAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.46745136 52.75969029 48.21633264 C 42.40422766 51.97146501 47.54562205 C 43.68298994 52.46595773 47.28831932 C 46.71865622 52.84526634 48.75614570 H 40.46854586 52.37293902 48.41810605 H 42.13928620 50.96433475 47.22281381 H 44.41881742 51.84408608 46.77944409 H 47.51668049 52.09901000 48.66853114 H 45.84314585 52.38196474 49.24128450 O 46.70485628 56.65811443 43.85133745 C 47.45017126 56.41489642 44.79135334 C 43.44133554 56.24220336 45.36275497 C 45.29498907 54.06945862 44.86721197 H 43.11402004 55.40407329 44.75247754 H 45.40225572 54.57770053 43.90324433 H 46.00976852 53.23819079 44.91121714 H 44.28773278 53.64164842 44.92626335 C 47.04233287 55.52498743 45.95372770 C 45.56737683 55.05450746 46.01423288 C 45.42637113 54.31212272 47.40393958 C 44.04444317 53.75710020 47.69375551 C 43.10273506 54.53214141 48.38044316 C 41.82254739 54.04216950 48.63720454 C 44.60763911 56.25159411 46.01866209 C 44.99610006 57.46305664 46.83039869 H 47.31496222 56.04215600 46.88763283 H 47.68497366 54.63118341 45.93701806 H 45.66229706 55.05567292 48.19084413 H 43.37343818 55.53382528 48.71676320 H 41.10193536 54.66195709 49.17103654 H 45.85113660 57.99478186 46.38580003 H 44.16193290 58.17217898 46.88414369 H 45.28538816 57.20883502 47.86204197 H 42.76768013 57.09769911 45.41565502 H 47.07096033 53.67934782 49.39044592 C 48.83420490 57.00742584 44.82644820 C 49.17987266 57.92379013 43.82071734 C 50.44321711 58.50531988 43.79505697 C 51.38601325 58.17389934 44.77283500 H 48.43042344 58.16200291 43.06662347 H 50.69831432 59.21885550 43.01143336 H 52.37720767 58.62724719 44.75272000 C 51.05640071 57.25989933 45.77501327 C 49.78744780 56.68222994 45.80455322 H 51.79035157 56.99566010 46.53627968 H 49.54883360 55.96840575 46.59176780 NAME = C22H24:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H24/c1-2-8-16-10-4-3-9-15(16)7(1)19-11-5-13-18-14-6-12(17(11)18)20(8,19)22(10,14)21(9,13)19/h7-18H,1-6H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+ # SMILES : C1C[C@H]2[C@H]3[C@H]4[C@@H]1[C@]15[C@]62[C@@H]2[C@@H]7[C@H]1C[C@@H]1[C@@]85[C@H]4CC[C@H]3[C@]68[C@H](C2)[C@H]71 # Smarts: Unknown # Reference code: XAZXEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.26883271 37.48852949 26.74379194 H 46.73079965 36.87689091 28.57765591 H 46.23461418 38.22254577 30.68782918 H 44.03151185 37.53559227 29.34743296 C 47.50841228 40.14803183 28.48343798 C 46.54672882 39.29398764 26.41217664 C 45.65292224 38.36437891 27.28214690 C 45.93125612 38.62934367 29.71443001 C 44.42634181 38.56160088 29.37486105 C 44.54694630 39.20854729 27.97789384 C 45.33481223 40.49136755 28.25797384 C 46.28077064 40.09552627 29.44457475 C 46.29334852 41.28922399 30.39247740 C 47.59507572 41.40924562 31.18701909 C 48.81496243 41.46165123 30.23181516 C 48.36122893 41.37785554 28.77330172 C 47.33229073 42.47215693 28.36272008 C 46.08249425 42.41862390 29.34143479 C 44.83660721 41.89890354 28.56532622 C 44.50257312 42.70426454 27.30833124 C 45.72201101 42.75515003 26.35242576 C 46.90443363 41.98730362 26.94607678 C 46.56245465 40.54380568 27.29685111 H 46.20669547 39.42826216 25.37712281 H 43.80593736 39.15168373 30.06626498 H 43.61726324 39.31761189 27.40448557 H 45.42996451 41.27042298 31.07714884 H 47.55928979 42.30809007 31.81999615 H 47.67752383 40.55456168 31.87438568 H 47.76891003 43.48089282 28.35105779 H 45.91361880 43.40142379 29.80394144 H 43.97083719 41.88100082 29.24699801 H 44.19051896 43.71980254 27.59323480 H 43.63633598 42.24764033 26.80746000 H 46.01860482 43.79619849 26.15724643 H 45.46602986 42.32188462 25.37440114 H 47.77298979 42.04377507 26.27007840 C 47.93109359 38.71480873 28.14876888 C 47.96437046 38.71273274 26.60488772 H 48.82412991 38.33318367 28.66048514 H 48.08623055 37.70879195 26.17293589 H 48.75158336 39.36294651 26.19420775 H 49.38943516 42.38674618 30.38683994 H 49.50734695 40.63321550 30.44169953 H 49.23197330 41.43336580 28.10004294 NAME = C14H22O2SSi:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H22O2SSi/c1-6-13(12-10-8-7-9-11-12)14(17(2,15)16)18(3,4)5/h6-11,13-14H,1H2,2-5H3/t13-,14-/m1/s1 # SMILES : C=C[C@@H]([C@H](S(=O)(=O)C)[Si](C)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: XEFMIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.27462705 30.99889153 34.88591936 H 32.35815848 32.42049802 36.82402396 C 32.01567596 28.74884283 38.33833556 H 31.06562600 28.22714378 38.45543975 C 32.07102013 29.93295418 37.60469365 H 31.15852798 30.32750958 37.15196753 C 32.01372988 32.66194281 32.36929103 H 31.06950327 32.15187970 32.60791291 H 32.62251431 31.99354762 31.75112456 Si 32.92733204 33.16812786 33.93171066 C 31.78828129 34.32386810 34.89599289 H 31.50000228 35.15458825 34.23533411 H 32.27241675 34.75414119 35.78060982 H 30.86233046 33.82211226 35.21081025 H 31.76582534 33.55890790 31.78351964 S 34.49563977 30.54071158 34.35203144 O 35.77154737 30.86098871 34.98173694 O 34.38420357 30.63391490 32.89933839 C 33.29657174 31.89317548 36.58709473 H 35.40973518 32.58410981 36.53394051 C 33.27858296 30.62640954 37.44019291 C 34.42972752 30.11507853 38.05117277 H 35.37757419 30.63832929 37.93904298 C 34.37773437 28.92967165 38.78758204 H 35.28622125 28.54464586 39.25096122 C 33.17374362 28.23881234 38.92969210 H 33.13464609 27.31407348 39.50495252 C 34.08334943 28.84001122 34.76862799 H 34.84991604 28.23997776 34.26414008 H 33.09319909 28.60262128 34.36691064 H 34.12407798 28.69127372 35.85056518 C 34.42650712 32.83248962 36.93688916 C 34.27284135 33.91738657 37.69786907 H 33.30255055 34.19553660 38.11571642 H 35.11479439 34.56558884 37.93957442 C 34.54450178 34.03431056 33.54370535 H 34.34314717 34.92136314 32.92581875 H 35.22501025 33.37642096 32.98976918 H 35.04871564 34.36541274 34.45996242 NAME = C11H14N2S2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H14N2S2/c14-11(13-6-8-15-9-7-13)12-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,14) # SMILES : S=C(N1CCSCC1)Nc1ccccc1 # Smarts: Unknown # Reference code: MEFKUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.94904024 18.67713866 23.82327623 H 22.83970247 18.04020362 23.89933363 H 21.11366424 18.10095831 24.25247931 S 20.05781256 19.94124150 22.22916183 S 23.47007102 21.69559321 26.08386736 N 22.12017851 19.87690310 24.63905122 N 24.42202599 19.72868516 24.50984914 H 24.26723521 19.26995008 23.61886810 C 20.88837316 20.64047024 24.81440183 H 20.12203251 19.97580625 25.24224813 H 21.10743859 21.44423599 25.52911329 C 20.40841714 21.22065861 23.48469987 H 19.46126415 21.75850981 23.62134522 H 21.15185168 21.93093686 23.09500920 C 21.61964172 19.01206990 22.36517705 H 22.43584553 19.58660535 21.89963897 C 23.33280814 20.38818331 25.04699912 C 25.78904675 19.84073391 24.83693139 C 26.71479004 19.69594882 23.79333852 H 26.35571297 19.56822476 22.76988064 C 28.08336828 19.72763920 24.05175695 H 28.78790571 19.61679240 23.22774001 C 28.54588348 19.91256832 25.35508420 H 29.61524987 19.94605893 25.56011398 C 27.62272889 20.05133429 26.39384170 H 27.97171042 20.18739824 27.41741332 C 26.25174093 20.01087831 26.14867223 H 25.54062351 20.11798370 26.96260538 NAME = C10H9ClN2O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H9ClN2O3/c11-6-3-1-5(2-4-6)7-10(16-7,8(12)14)9(13)15/h1-4,7H,(H2,12,14)(H2,13,15)/t7-/m1/s1 # SMILES : NC(=O)C1(O[C@@H]1c1ccc(cc1)Cl)C(=O)N # Smarts: Unknown # Reference code: RODHIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 76.28721032 77.12594890 84.60292557 H 75.75135730 77.86887088 85.19075986 C 75.89044213 76.82410730 83.30107116 H 75.03058028 77.33274562 82.86561786 C 76.14985168 75.51651460 81.16622776 H 75.82071728 74.48338173 80.99968874 C 76.70977847 76.17265281 79.94162349 C 76.74421173 75.27900642 78.68776609 H 76.25551424 78.52296652 80.79389603 O 75.38812248 76.46615805 80.41822498 O 75.76242495 74.61724433 78.37895215 H 78.03125349 74.66638021 77.23043549 C 77.66584186 75.19888260 83.12437411 H 78.20974116 74.45038087 82.54716714 C 78.07676171 75.49435653 84.42139137 H 78.93067163 74.98589284 84.86478271 C 77.38207307 76.45964431 85.15272854 C 77.73633152 77.27821249 80.10563810 Cl 77.88878941 76.83466875 86.77499396 N 77.23594294 78.45124482 80.55130057 H 77.87177594 79.21566514 80.74147267 N 77.92579636 75.28092403 78.02800718 H 78.70936784 75.81429703 78.40828486 O 78.92779755 77.09949720 79.83502978 NAME = C18H17N3OS:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H17N3OS/c1-2-6-14(7-3-1)13-23-18-19-10-11-21(18)17-20-16-9-5-4-8-15(16)12-22-17/h1-9H,10-13H2 # SMILES : c1ccc(cc1)CSC1=NCCN1C1=Nc2c(CO1)cccc2 # Smarts: Unknown # Reference code: XERJAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.55427110 16.77244775 25.79031274 H 18.93501701 17.30143317 26.51506677 C 19.01570144 16.38034420 24.56235425 H 17.97468258 16.60033858 24.32551671 C 19.82001492 15.70940085 23.64022641 H 19.40816037 15.40315030 22.67813603 O 22.61908808 9.81272179 27.54877788 C 23.01051037 10.10081443 29.93584510 C 23.06444670 9.16072586 28.77223451 H 24.09398540 8.79890225 28.59437085 H 22.40574248 8.29374025 28.89384546 C 22.73269753 9.70796996 31.24217065 H 22.47955247 8.66722782 31.45475612 C 23.05525977 11.53484688 23.75767530 H 23.96845068 11.27632675 23.19835732 H 22.22233791 11.51067573 23.04138567 C 22.81606684 10.57868287 24.95161131 H 23.50039172 9.72153027 24.97384596 C 23.12403930 11.06927731 27.39585891 N 23.55774820 11.84815158 28.33012406 C 23.32652017 11.44251231 29.64560669 C 22.79420076 10.64078130 32.28105161 C 23.12672227 11.96915021 31.99917982 H 23.17622451 12.69847188 32.80786956 C 23.38766717 12.37380362 30.69145797 H 23.63219614 13.40846782 30.45408130 N 23.07202507 11.47259479 26.09166070 C 23.21188920 12.78877635 25.59673814 N 23.19672394 12.88377282 24.31360544 S 23.36256753 14.13757746 26.70920197 C 23.13775564 15.51403067 25.49990590 H 23.61342833 16.36005013 26.01443137 H 23.72149932 15.27059448 24.60582344 C 21.70233459 15.81567259 25.17224887 C 20.88586064 16.49177129 26.09065661 H 21.29899715 16.79747302 27.05370525 C 21.15344151 15.42872141 23.94230266 H 21.78142105 14.89252154 23.23190365 H 22.58564917 10.33195236 33.30466173 NAME = C19H20N3O2PS:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H20N3O2PS/c1-2-12-22-18(23)16-10-6-7-11-17(16)21-13-14-26-19(25(21,22)24)20-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3/b20-19-/t25-/m0/s1 # SMILES : CCCN1C(=O)c2ccccc2N2[P@@]1(=O)/C(=N/c1ccccc1)/SCC2 # Smarts: Unknown # Reference code: XERNAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.06997158 22.07155827 21.01376178 C 25.63080333 21.43664246 19.83543809 H 24.63506694 21.62743593 19.44535728 C 26.46301528 20.56404824 19.14187925 H 26.09041131 20.09071658 18.23334902 H 23.69446988 23.47415688 20.34099795 P 25.64890981 23.86054164 23.05400482 S 22.87945783 22.97771214 23.98924825 N 27.23813067 23.40956095 23.33662899 N 25.20828601 22.92158052 21.71740554 N 25.17884693 22.64382329 25.42455201 O 25.39867907 25.31738087 22.95171560 C 23.78937929 22.97198613 21.31905844 H 23.43262646 21.93653126 21.20964769 C 22.89073333 23.70239586 22.31327240 H 21.85260233 23.60691903 21.97106991 H 23.13415425 24.76888078 22.38318171 C 24.61831403 23.09260333 24.36985231 C 24.45858568 22.06666895 26.48609465 C 23.55657929 22.82018172 27.25560526 H 23.38104335 23.86627666 27.00599963 C 22.91201237 22.23313339 28.34315723 H 22.21999615 22.82781604 28.93971308 C 23.14824429 20.89665165 28.67056050 H 22.63950799 20.44188636 29.51981934 C 24.05160746 20.15061736 27.90950126 C 24.71712766 20.73171368 26.83270100 H 25.43802174 20.16497932 26.24458622 C 27.90839428 24.13454082 24.44635017 H 27.12834489 24.49695441 25.12823571 H 28.14458831 26.00186468 23.40596947 C 27.38577336 21.81374839 21.46585127 C 27.75628443 20.29867563 19.59506956 H 28.40702104 19.61557750 19.05173997 C 28.20206801 20.92929991 20.74814208 H 29.20533910 20.76288297 21.13738635 O 29.13190639 22.18122648 23.03686826 C 27.99541885 22.44426999 22.66014508 H 28.50462348 23.39070074 24.98894376 C 28.77836578 25.29335512 23.95847971 H 29.52746363 24.90563583 23.25367624 C 29.47194238 25.99757023 25.12467654 H 30.09092382 26.83118289 24.76871493 H 30.12788022 25.30936946 25.67672943 H 28.74274202 26.40809691 25.83807767 NAME = C24H16O4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C24H16O4/c1-2-6-18-26-22-13-15-24(16-14-22)28-20-8-4-3-7-19-27-23-11-9-21(10-12-23)25-17-5-1/h9-16H,17-20H2 # SMILES : C1#CCOc2ccc(cc2)OCC#CC#CCOc2ccc(OCC#C1)cc2 # Smarts: Unknown # Reference code: XEZYOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.22216593 15.83280536 15.25884551 O 8.60690137 14.80713202 24.87762849 O 13.82111365 15.96011184 23.36894245 C 6.79596300 15.20273419 21.90755356 C 7.21878452 14.63414750 22.90194556 C 7.73420282 13.98453805 24.09645872 H 8.23502101 13.03562909 23.82964641 H 6.90512802 13.73862033 24.77529433 C 9.87577695 15.04176795 24.39200518 C 10.36976004 14.58293834 23.17108393 H 9.74461557 14.02197101 22.47991394 C 11.68667453 14.87412639 22.79004772 H 12.03133409 14.52761330 21.81826924 C 12.50965041 15.62412339 23.62993113 C 12.00464253 16.09453421 24.85063689 C 10.70256144 15.80662027 25.22737813 H 10.30413242 16.16558828 26.17536761 C 14.41254205 15.45838918 22.16604062 H 14.26205614 14.36574071 22.08903671 C 13.94553666 16.11669076 20.95648825 C 6.33702253 15.83049771 20.79758278 O 11.27101846 17.70742858 15.87529785 O 6.05583763 16.56020695 17.38501856 C 13.08238574 17.31472773 18.84538618 C 12.65957433 17.88240287 17.85047020 C 12.14408595 18.53074283 16.65530015 H 11.64352615 19.48007400 16.92109935 H 12.97310036 18.77566967 15.97603008 C 10.00195402 17.47428624 16.36113901 C 9.50851623 17.93422221 17.58186344 H 10.13425616 18.49498209 18.27266613 C 8.19138502 17.64440685 17.96320166 H 7.84715093 17.99177002 18.93482615 C 7.36763875 16.89470961 17.12380327 C 7.87210612 16.42316389 15.90331146 C 9.17440148 16.70971546 15.52627227 H 9.57241130 16.34986573 14.57844067 C 5.46547209 17.06174487 18.58851738 H 5.61674363 18.15424709 18.66599286 C 5.93269192 16.40249616 19.79747301 C 13.54129378 16.68793157 19.95591275 H 12.65398648 16.68512723 25.49549091 H 15.49037017 15.63312463 22.29416949 NAME = C19H20N2O5(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H20N2O5/c1-21-18(22)13-10-7-11(14(13)19(21)23)17-15(10)16(20-26-17)9-6-8(24-2)4-5-12(9)25-3/h4-6,10-11,13-15,17H,7H2,1-3H3/t10-,11+,13-,14+,15+,17+/m1/s1 # SMILES : COc1ccc(cc1C1=NO[C@@H]2[C@H]1[C@@H]1C[C@H]2[C@H]2[C@@H]1C(=O)N(C2=O)C)OC # Smarts: Unknown # Reference code: XIBDET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.51489350 25.40954844 23.78858068 C 16.87931730 24.47942820 24.80073786 C 17.22087911 22.97787712 24.59686644 C 14.33031293 22.89122323 26.52894731 N 16.65791718 25.90736461 22.95229229 C 16.50373459 22.15619450 25.70418936 C 16.34316214 22.62078249 23.37855955 C 15.39297383 24.56455148 24.38513449 C 15.02618925 23.11883571 24.01159763 C 15.00606215 22.27058487 25.31768900 H 17.08983888 24.81533302 25.82094244 H 14.71653577 25.00923737 25.12751484 H 16.87636435 21.12311630 25.70689579 H 16.61692473 23.16808814 22.46795426 H 14.53122238 21.30035025 25.12092177 H 14.11241066 23.03761678 23.41537608 H 16.33334235 21.54542710 23.15633087 N 15.31534010 23.11191527 27.50160417 O 13.15403539 23.16223933 26.68045986 C 16.59697278 22.70056347 27.11793925 C 15.02429247 23.71286913 28.78948540 H 14.25099298 23.13466590 29.30901713 H 14.65969426 24.73928538 28.65768105 H 15.95189699 23.71554758 29.37055983 O 19.44645960 24.85471762 25.79670756 C 18.93929746 25.73002311 23.64683575 C 19.89800308 25.43790650 24.64478567 C 21.24484983 25.76475292 24.42756216 C 19.37106430 26.35721337 22.46022222 C 21.64883320 26.38229095 23.25175723 H 18.29237819 22.77447848 24.52105549 H 21.98915354 25.54400631 25.18900277 H 22.69517962 26.63533261 23.08611875 H 21.13218278 23.73695424 26.34069204 C 20.39498762 24.43255072 26.77240158 O 17.58571651 22.78129776 27.82584145 H 20.92169815 25.29019834 27.22043136 H 19.80854780 23.91329645 27.53618369 O 21.19957145 27.29734183 21.13532147 C 20.70763543 26.68825004 22.25932582 C 20.26787195 27.63414854 20.11304971 H 18.61440931 26.56755157 21.70910687 H 20.85258513 28.11878811 19.32489416 H 19.77472028 26.73834783 19.70215024 H 19.49883978 28.33274041 20.47980174 NAME = C22H21P:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H21P/c1-16-14-17(2)21(18(3)15-16)23-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 # SMILES : Cc1cc(C)c(c(c1)C)[P][C](c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: CENGEH01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.43908591 38.14450333 33.28108595 C 37.49180644 39.18306311 34.85741480 H 36.58241232 39.51496062 35.35867103 P 42.51962119 40.26434942 34.43679965 C 38.58397723 37.99158610 33.06598271 C 39.82704473 38.34400831 33.58614840 C 41.89984468 40.52367397 32.72671594 C 40.93856867 41.51663483 32.41982534 C 40.58232025 41.72253352 31.08489684 C 41.14858598 40.98656889 30.03908034 C 42.11487812 40.03108050 30.36044074 C 42.50713400 39.79250038 31.68128655 C 40.73083737 41.22687225 28.61276286 C 43.53900420 38.73034279 31.96338958 H 38.53218390 37.37847346 32.16624363 H 40.73585484 38.00001223 33.09702472 H 42.58169178 39.45279928 29.55974849 H 39.48986462 41.79237227 34.00073439 H 39.67266986 40.96794056 28.46020719 H 41.32630924 40.62737756 27.91332147 H 44.30830294 39.08325233 32.66567098 H 44.03855250 38.41267716 31.03975162 H 43.08787187 37.83672084 32.42261626 C 41.22502510 39.55905543 35.30479031 C 39.92640636 39.12648143 34.74909054 C 38.73426226 39.52437401 35.38600639 C 41.43376520 39.37047111 36.75600820 C 42.11794299 40.32203128 37.53634098 C 42.35224662 40.10162047 38.89173480 C 41.89834480 38.93156457 39.50356530 C 41.20328370 37.98422786 38.74714803 C 40.96850618 38.20194184 37.39269696 H 38.79356282 40.12071571 36.29655626 H 42.44597229 41.24926779 37.06657024 H 42.87774889 40.85603647 39.47749302 H 42.07453030 38.76353360 40.56592799 H 40.84312971 37.06837329 39.21623301 H 40.43311798 37.45535209 36.80656522 C 40.28355472 42.35368129 33.48635325 H 39.83969861 42.49045976 30.85481268 H 39.82810465 43.25155461 33.05081406 H 41.00054916 42.66812104 34.25708588 H 40.84553744 42.28424299 28.33456628 NAME = C19H17ClF3NO2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H17ClF3NO2/c1-4-16(25)24(18(26)19(21,22)23)17-12(3)11(2)5-10-15(17)13-6-8-14(20)9-7-13/h5-10H,4H2,1-3H3 # SMILES : CCC(=O)N(C(=O)C(F)(F)F)c1c(ccc(c1C)C)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: XIPLIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.43666341 24.16993538 32.71635273 H 29.12762182 25.97072353 33.38566462 C 30.72563815 25.17766830 34.59355294 C 31.48428754 25.22213245 35.78376063 C 29.61239784 26.15985386 34.35023442 H 28.84030023 26.10629336 35.13209322 C 31.17199662 26.25395925 36.83267014 H 30.14065448 26.14839716 37.20130454 C 31.65911559 22.58632285 38.10491848 H 30.86976944 23.00383774 37.46179104 C 31.07861712 22.00191718 39.38683002 H 30.34118438 21.22548984 39.14795058 H 31.86172253 21.55487821 40.01055981 H 30.58293901 22.77377520 39.98820439 H 29.98111345 27.19641482 34.34406792 H 31.25644792 27.26737219 36.41537144 C 32.05862858 23.29522000 33.81950158 H 32.28450236 22.55744810 33.04998248 Cl 37.23404740 19.26588289 35.70737094 F 35.47301258 25.49217894 39.37210391 F 35.56296017 23.41630623 38.64752455 F 36.73163570 24.96610748 37.67452157 O 34.63891622 25.92683663 36.42151449 O 33.03689925 24.01101305 39.47976144 N 33.25792990 24.27490730 37.20622505 C 32.51849535 24.28691605 35.95771214 C 32.83761425 23.32475468 34.98006968 H 31.84221557 26.19940949 37.69438366 C 34.41393237 25.06043584 37.24073215 C 35.54601142 24.71447609 38.27593317 C 32.69267541 23.66024834 38.37013705 H 32.14373313 21.80837460 37.49329658 C 33.93310948 22.33644857 35.15922938 C 35.27825555 22.73007653 35.21593598 H 35.53990948 23.78189553 35.10753955 C 36.29558845 21.79365436 35.38396951 H 37.33569776 22.11024879 35.43160513 C 35.96974434 20.44161796 35.48857006 C 34.64280993 20.01898665 35.41325013 H 34.40313225 18.95992307 35.48828729 C 33.63598616 20.96807137 35.24610099 H 32.59727927 20.64052167 35.18838052 NAME = C18H22O2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H22O2/c1-17(2,19)15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(3,4)20/h5-12,19-20H,1-4H3 # SMILES : CC(c1ccccc1c1ccccc1C(O)(C)C)(O)C # Smarts: Unknown # Reference code: XIPMUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.14627831 8.74645212 14.45170367 H 10.88309394 7.74916629 14.10528120 C 12.31101395 9.33086919 13.95796548 H 12.92922190 8.78621009 13.24438816 C 9.03214370 8.67428649 15.86744638 C 8.48314861 7.67881338 14.82514466 H 8.32338263 8.16857321 13.85477819 H 9.12980264 6.80429380 14.67332007 H 7.51361517 7.31978492 15.19037732 C 9.33729163 7.93324616 17.17849687 H 8.43669365 7.40212797 17.51454565 H 10.14723901 7.20596335 17.03925891 O 7.98879305 9.60205573 16.17737946 H 7.94755906 10.25693870 15.44605336 H 9.62697230 8.64298034 17.96087903 C 10.68158804 10.69210369 15.80372137 C 11.86073239 11.26813521 15.29687168 C 9.97848095 11.49204650 16.86376855 C 9.02675524 12.50729831 16.61789955 H 7.83529294 14.04277371 17.55128246 C 7.03328300 13.31011966 15.23236039 H 6.40608767 12.57575212 15.75287266 H 6.90592008 14.28548514 15.71454208 H 6.68348533 13.39682063 14.19655122 C 9.38444853 13.94324421 14.57422302 H 8.99145947 14.21778944 13.58606722 H 9.41439958 14.84029339 15.20634216 H 10.41518619 13.58550939 14.45279480 C 8.49859062 12.85954476 15.21054569 O 8.46800037 11.69998895 14.33688027 H 9.38808485 11.41838360 14.18272225 C 8.56532503 13.25165733 17.71311261 C 9.00361447 13.01486110 19.01404923 H 8.61234340 13.61514498 19.83525157 C 9.93840266 12.01141269 19.25129584 H 10.29674114 11.80920318 20.26042838 C 10.42065990 11.27040760 18.17675890 H 11.17032570 10.49648585 18.34370452 C 12.67237665 10.60768411 14.37816556 H 13.57805269 11.08467826 14.00439518 H 12.14168183 12.25822793 15.65723530 NAME = C22H18N2(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H18N2/c1-16-10-12-18(13-11-16)24-15-17-6-2-3-7-19(17)20-8-4-5-9-21(20)22(24)14-23/h2-13,22H,15H2,1H3/t22-/m0/s1 # SMILES : N#C[C@@H]1N(Cc2c(c3c1cccc3)cccc2)c1ccc(cc1)C # Smarts: Unknown # Reference code: XIVZUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.40282597 18.82256334 21.21093794 C 20.93934630 19.50189095 22.34051099 H 20.09300081 19.09735016 22.89873488 C 21.53743878 20.67787402 22.79478280 C 20.75615691 17.55154026 20.72775691 H 19.93868734 17.24282607 21.39109857 H 21.47846623 16.72362025 20.68002371 H 20.33745893 17.67121384 19.71749669 C 22.66420179 27.03206570 23.04362429 H 22.00915256 27.81143477 22.65537136 C 22.24720468 25.70236890 23.03413826 H 21.26153253 25.44406632 22.64453470 H 21.51005928 23.24858040 23.33547435 H 21.15354422 21.14521046 23.69916099 C 23.09467689 20.56425721 20.96042928 H 23.90096238 20.98946533 20.36306026 H 22.87818125 18.89937096 19.63482562 N 23.23365997 22.43102318 22.52979827 N 25.36602888 24.40887809 20.62716379 C 25.40106261 22.75805695 23.73601990 C 26.22938416 21.73371026 24.20264414 H 26.34047937 20.82465246 23.60976363 C 25.24903033 23.93975056 24.49185377 C 24.35232957 25.01417735 24.01854269 C 24.76050724 26.35559878 24.02959192 H 25.75921405 26.60545708 24.38796242 C 23.92458062 27.35832841 23.54665082 H 24.26312138 28.39410161 23.54760159 C 23.07403470 24.68637881 23.51959179 C 22.58617147 23.25735311 23.54656023 C 22.63356598 21.23574070 22.11265624 C 24.68663534 22.57369992 22.40172546 H 25.05942754 21.63289536 21.97438034 C 25.05670300 23.62473057 21.42747671 C 26.92163298 21.86715144 25.40479098 H 27.56532054 21.06104286 25.75530532 C 26.78814959 23.03975607 26.14982136 H 27.32376588 23.15411316 27.09201042 C 25.95827467 24.06213716 25.69613981 H 25.83322481 24.96622398 26.29240196 H 22.72721647 22.83827150 24.56347337 NAME = C17H21NO3S(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H21NO3S/c1-4-22(19,20)18(14(2)13-17-11-8-12-21-17)15(3)16-9-6-5-7-10-16/h4-12,14-15H,1,13H2,2-3H3/t14-,15-/m0/s1 # SMILES : C=CS(=O)(=O)N([C@H](c1ccccc1)C)[C@H](Cc1ccco1)C # Smarts: Unknown # Reference code: XOHBUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.82762999 19.41018146 29.14555348 C 43.46145229 18.20869722 29.69053836 H 43.52832120 17.94713543 30.74134408 C 42.98783960 17.39225946 28.61487947 H 42.62401138 16.37240283 28.67056700 C 43.09492537 18.14991238 27.48636301 H 42.87782351 17.97303275 26.44039619 C 44.34174526 20.67140671 29.73781415 H 45.01491453 21.18406777 29.03913356 H 44.93022149 20.41662851 30.62742791 C 43.20348190 21.63543515 30.17803442 H 42.43733099 20.99806954 30.64117468 H 42.15893659 21.63548019 28.28574079 C 43.27171538 20.89139377 33.09761015 C 42.28659004 19.90473608 33.19886163 H 41.24770892 20.13965446 32.96898818 C 42.61611351 18.60402014 33.59184438 H 41.83450438 17.84725215 33.66027545 C 43.93693859 18.27558850 33.89067476 H 44.19530512 17.26156345 34.19540404 C 44.92819718 19.25778244 33.80122152 H 45.96346871 19.01255502 34.03828322 C 44.59734432 20.55193616 33.40858560 H 45.37357041 21.31452933 33.32730748 O 45.39023022 23.55924332 29.86636600 C 42.54551589 22.36634294 29.00716186 H 41.70476906 22.98102417 29.35490228 H 43.26358235 23.00623291 28.47927509 H 43.11060265 25.20149471 29.94184770 S 44.68189492 23.77343452 31.11282566 O 45.39715337 23.94260177 32.36420392 N 43.62080420 22.52095310 31.29208328 C 43.66026295 25.20600046 30.88369778 C 43.58870493 26.18334117 31.78601800 H 44.17277590 26.13933631 32.70479551 H 42.95261449 27.05295009 31.62051325 C 42.98017702 22.31076265 32.61732754 H 43.50851123 22.99024547 33.29905025 C 41.50286008 22.71014935 32.60008146 H 41.41117577 23.76385530 32.31124114 H 41.05736351 22.58754159 33.59603743 H 40.91193367 22.11422154 31.89127761 NAME = C17H19NO3S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H19NO3S/c1-17(2)12-8-7-11(14(17)9-12)10-18-16(19)13-5-3-4-6-15(13)22(18,20)21/h3-7,12,14H,8-10H2,1-2H3/t12-,14-/m0/s1 # SMILES : O=C1c2ccccc2S(=O)(=O)N1CC1=CC[C@H]2C[C@@H]1C2(C)C # Smarts: Unknown # Reference code: XOHJIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.20175989 19.35298744 27.65548402 H 25.40459090 19.04327550 25.43265747 H 24.74901818 20.35839111 27.59368356 H 24.35489347 18.65640118 27.77867644 S 27.99373063 15.77944334 25.02554178 C 30.59943018 15.74787540 25.13141478 C 32.08001686 13.87075681 24.98058173 C 29.67695019 13.51130502 24.81602662 C 30.98366647 13.01422474 24.82084253 C 29.52038628 14.88179325 24.97026873 C 31.89831709 15.24611168 25.13819363 O 27.31532929 15.79070398 23.74614439 O 27.24555006 15.43645066 26.21544043 C 30.20163188 17.17640451 25.27143406 H 33.08745994 13.45612774 24.98142501 H 28.81943549 12.85152897 24.69520481 H 31.14871419 11.94426091 24.69869431 H 26.49458248 17.07246167 28.28526173 H 32.73919849 15.92711174 25.26295753 C 27.42349331 21.39605373 27.90464544 C 27.48113511 20.04795269 28.61552914 C 27.91595833 18.76457132 27.80030694 C 26.97904837 17.94597938 28.73586130 C 27.26018591 18.78423111 26.43681979 C 26.14527793 19.25118693 28.86511802 C 28.29987328 20.21200609 29.90068537 N 28.81341446 17.26635025 25.23475375 O 30.95291198 18.13195736 25.38868419 C 28.08968060 18.54432011 25.21141202 H 26.89601017 21.35374907 26.94495736 H 28.43972048 21.76974294 27.70992808 H 26.91708844 22.14009760 28.53750492 H 28.98600713 18.52140369 27.76158564 H 27.45845783 17.65330573 29.67492606 H 25.61563695 19.44603279 29.80894315 H 29.31686772 20.55859015 29.66572591 H 28.39134016 19.28621833 30.48071725 H 27.83637268 20.96669805 30.55344558 H 27.47182985 18.58511662 24.30273241 H 28.88786592 19.29832543 25.12195701 NAME = C6H7N3O:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H7N3O/c7-6(10)9-5-3-1-2-4-8-5/h1-4H,(H3,7,8,9,10) # SMILES : NC(=O)Nc1ccccn1 # Smarts: Unknown # Reference code: RIWJOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.11281237 32.20938821 35.57125265 N 27.50834385 34.90037286 33.85201576 N 27.55814525 32.97291556 35.20037693 N 25.39165941 33.86806295 35.22335462 C 26.22161984 32.89083619 35.66111690 C 28.20365672 33.87268607 34.36803581 C 29.57512016 33.67996763 34.08861849 C 30.21650588 34.58140353 33.25717109 C 29.49669381 35.65452765 32.71672071 C 28.15240456 35.76107139 33.04845318 H 25.76288655 34.59043845 34.59924603 H 24.43138493 33.83309397 35.53430628 H 30.11076461 32.83571625 34.52302085 H 31.27426508 34.45171035 33.02834454 H 29.96579717 36.38362725 32.05936278 H 27.54421661 36.57836779 32.65479826 NAME = C8H24Se3Si5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C8H24Se3Si5/c1-12(2)9-15(7)10-13(3,4)16(12,8)14(5,6)11-15/h1-8H3/t15-,16+ # SMILES : C[Si@]12[Se][Si](C)(C)[Si@]([Si]([Se]1)(C)C)([Si]([Se]2)(C)C)C # Smarts: Unknown # Reference code: XOQFEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 216, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.24939411 26.16618662 30.99937553 H 38.44378670 26.59443563 32.24951726 H 38.17572997 27.68379759 30.85888136 C 39.07731071 25.63153934 28.38545985 H 38.12113349 25.10350577 28.26489179 H 38.95655161 26.64854080 27.98473854 C 41.12568921 22.16337817 33.64079880 H 41.17843923 21.25714273 33.02345429 H 41.92530649 22.12837465 34.39216868 H 40.15600539 22.18694811 34.15493661 Se 39.68860520 23.51349837 30.93524526 Se 43.46619144 23.57841123 31.70984667 Si 41.32059389 23.68979440 32.56308080 Si 39.56794533 25.72181367 30.20758540 Si 43.28368638 25.03072972 29.89920402 Si 41.98627839 27.19364737 32.73066355 Si 41.70233890 26.68726935 30.44839489 H 39.83690342 25.11192830 27.78878578 C 42.82764696 24.05496268 28.35211384 H 42.71300131 24.73072442 27.49168524 H 43.61329695 23.32367892 28.11664881 H 41.88558859 23.51450772 28.50589228 C 44.99959046 25.79043110 29.68087875 H 45.75304437 25.00884022 29.51046560 H 44.99922753 26.45809546 28.80697905 H 45.29795292 26.37235179 30.56140889 C 43.79513547 27.37322814 33.22993673 H 44.32913759 26.42756853 33.07572811 H 44.28241404 28.15776427 32.63227919 C 41.04776371 28.76797710 33.18856943 H 39.98963353 28.70285870 32.90728677 H 41.49337295 29.62822009 32.66811106 C 41.90082420 28.24009679 29.35284975 H 42.91847997 28.64445581 29.43320774 H 41.70985909 27.99873849 28.29887166 H 41.19518919 29.02381608 29.65856909 Se 40.99992535 25.49139766 33.97563885 H 43.87284393 27.64703124 34.29129074 H 41.10792538 28.95695141 34.26945450 NAME = C16H24N2O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C16H24N2O2/c1-3-5-11-17-15(19)13-7-9-14(10-8-13)16(20)18-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,19)(H,18,20) # SMILES : CCCCNC(=O)c1ccc(cc1)C(=O)NCCCC # Smarts: Unknown # Reference code: XOZCAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.26829040 23.48967300 30.60426728 H 17.18942565 24.60099514 29.74070790 H 17.26744539 24.63725957 31.51195312 H 20.40428198 24.45355682 31.76019058 H 19.41449872 25.60850048 32.65905493 C 18.99168702 25.54930073 30.53288889 H 19.55073753 25.42572500 29.59023515 H 18.55784723 26.56176343 30.49627187 N 21.99957991 26.45269281 32.76281049 H 22.81093365 25.85067022 32.70443946 O 20.89034529 28.00987674 34.00458283 C 22.83060708 27.00845273 34.98217080 C 24.47304075 25.70866714 36.20836202 H 25.04832785 24.79554887 36.35533366 C 23.55908089 25.82375676 35.16604392 H 23.39468995 24.96347185 34.51536561 C 21.81643924 27.20525235 33.88878333 C 21.08042222 26.50637691 31.63671866 H 21.66248527 26.37890575 30.71186842 H 20.64711574 27.51599418 31.62478259 C 19.96064947 25.46225612 31.71423733 N 25.50337229 27.32475567 39.31983656 H 24.69202413 27.92678636 39.37820451 O 26.61260736 25.76758067 38.07805539 C 24.67234442 26.76900800 37.10047337 C 23.02991132 28.06879386 35.87428145 H 22.45462401 28.98191203 35.72731126 C 23.94387731 27.95370538 36.91659466 H 24.10826739 28.81399190 37.56727596 C 25.68651352 26.57220391 38.19385902 C 26.42253464 27.27106849 40.44592445 H 25.84047803 27.39856272 41.37077532 H 26.85582253 26.26144303 40.45787205 C 27.54232896 28.31516459 40.36838769 H 27.09871898 29.32387333 40.32242981 H 28.08846950 28.16889994 39.42356742 C 28.51129858 28.22810667 41.54972966 H 27.95225814 28.35170324 42.49238674 H 28.94511400 27.21563362 41.58635107 C 29.63478825 29.26343741 41.48297914 H 29.23474384 30.28771580 41.47831716 H 30.31358333 29.17638234 42.34189359 H 30.23556063 29.14009065 40.57064910 NAME = C16H20N2O4(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H20N2O4/c19-15(17-5-9-21-10-6-17)13-1-2-14(4-3-13)16(20)18-7-11-22-12-8-18/h1-4H,5-12H2 # SMILES : O=C(c1ccc(cc1)C(=O)N1CCOCC1)N1CCOCC1 # Smarts: Unknown # Reference code: XOZDEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.07795025 18.11541674 25.33905259 H 13.29707144 19.19029166 24.77933387 C 14.45250172 16.77554552 25.06144215 C 14.55102725 14.63380092 23.87570631 H 13.85775225 14.38432125 24.68712291 C 15.73405907 13.67097013 23.82893377 H 15.40421375 12.66558085 23.53865465 H 16.20461382 13.61444656 24.82965824 C 17.19727035 15.37623041 23.13498518 H 17.72482446 15.38538637 24.10942633 H 17.91960169 15.60848098 22.34214211 C 16.06908392 16.40496338 23.15465158 H 15.62073907 16.47058347 22.14729015 H 16.44996065 17.39584612 23.42199008 N 15.04489715 15.98758870 24.10661962 O 16.70604706 14.06664542 22.85904845 C 16.37540564 18.22498604 25.85811742 H 16.97519660 17.32642786 26.00860903 O 13.46283313 16.41258268 25.70082775 C 14.31083235 19.27340280 25.17032902 C 14.83420330 20.51910667 25.50659550 H 14.23283936 21.41651913 25.35689464 C 16.13173984 20.62891722 26.02485651 C 16.89961609 19.47075007 26.19160624 H 17.91503209 19.55620361 26.57767787 C 16.76456945 21.96541892 26.29993601 C 16.65108742 24.14460176 27.40853403 H 17.50501677 24.28501866 26.73593497 H 15.87288549 24.88803951 27.16860575 C 17.06860743 24.29135909 28.86852855 H 17.35492808 25.32740093 29.08894075 H 17.93331407 23.63198160 29.07557120 C 15.54916294 22.63851140 29.54605920 H 16.36794549 21.92735193 29.77290117 H 14.72902414 22.46842268 30.25545025 C 15.06788676 22.41469950 28.11099697 H 14.16315560 23.01827293 27.92570140 H 14.81368457 21.35973255 27.96460569 N 16.11460344 22.80655822 27.17106952 O 17.80816018 22.28152511 25.72366836 O 15.99395665 23.97496029 29.75594120 NAME = C19H16ClF2NO2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H16ClF2NO2/c20-11-19(25)23-17(12-3-1-5-14(21)7-12)9-16(24)10-18(23)13-4-2-6-15(22)8-13/h1-8,17-18H,9-11H2/t17-,18+ # SMILES : ClCC(=O)N1[C@H](CC(=O)C[C@H]1c1cccc(c1)F)c1cccc(c1)F # Smarts: Unknown # Reference code: XOZFAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.45678489 37.15987885 35.07597081 C 34.92771597 35.29985427 34.11159501 H 36.00645628 35.26171753 34.30995375 H 34.81480393 35.81384506 33.14253557 C 34.39658044 33.89154575 33.92136127 C 33.01395187 33.65493032 34.49986190 H 32.55818434 32.78624833 34.01141286 H 33.15468455 33.38500898 35.55937244 C 32.05436595 34.86027159 34.40973323 H 31.75389772 34.94918906 33.35117846 C 32.14331659 37.36380897 34.64989747 C 30.71142258 37.37471869 34.10161996 H 30.60978356 36.73394088 33.21784627 H 30.01544602 37.00707785 34.86453170 C 34.40455767 35.71289383 36.62055347 H 33.18096913 37.35437551 37.36000642 C 35.21748292 34.64058578 37.00527111 H 35.72079257 34.02740409 36.25898273 C 30.80208137 34.54370577 35.21702058 C 29.69488328 33.99845491 34.55894226 H 29.69377889 33.84430708 33.47942903 C 28.56920913 33.65703813 35.29887780 C 28.49788468 33.84345633 36.67370015 H 27.59254898 33.57122140 37.21297136 C 29.60918841 34.38847982 37.31947516 C 30.75449115 34.73426374 36.60285147 H 31.61050159 35.16345885 37.12127213 N 32.72435740 36.11618792 34.80694213 O 35.03102772 33.01336326 33.36748275 O 32.73066309 38.39770077 34.94337769 F 27.50105307 33.13373352 34.64930206 Cl 30.19057155 39.00731006 33.63440488 C 33.79437866 36.49109865 37.61701909 C 33.99413096 36.16456569 38.94984228 C 34.78607570 35.09282477 39.34956445 H 34.91402991 34.87392992 40.40799467 H 29.57861130 34.54731533 38.39696039 F 33.39461369 36.92293973 39.90132944 C 35.40203353 34.33484960 38.35645357 H 36.03489962 33.49353530 38.63708353 NAME = C15H27NO2S2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C15H27NO2S2/c1-9(2)12-8-20-14(19)16(12)13(17)11(5)15(6,18-7)10(3)4/h9-12H,8H2,1-7H3/t11-,12+,15+/m0/s1 # SMILES : CO[C@@]([C@H](C(=O)N1C(=S)SC[C@@H]1C(C)C)C)(C(C)C)C # Smarts: Unknown # Reference code: XUFPIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.22640187 39.58054443 28.91969765 N 16.39808427 40.53743589 27.98050290 C 14.41051553 41.02956471 30.34476579 H 13.38823638 40.84048109 29.98722394 H 14.34253564 41.26303714 31.41598223 C 14.82724679 38.58602122 30.88971733 H 13.83451021 38.26483607 30.54023913 H 14.73544872 38.80233829 31.96207709 H 15.51665053 37.73791566 30.77708678 C 15.33185614 39.82287410 30.13708926 H 16.31812595 40.07637235 30.55540842 C 15.61915035 39.46201593 28.65682880 H 16.26853974 38.57925217 28.66918689 C 14.39254049 39.17766521 27.78118253 H 13.51663488 38.90947010 28.38253608 H 14.58215031 38.37309283 27.06051223 C 15.64008232 41.39798393 27.18625536 C 17.81161996 40.49692529 28.22289591 C 18.70840587 41.51907495 27.56845086 C 19.24986714 40.89342815 26.26805063 H 19.93893431 41.58447664 25.76976335 H 18.42197999 40.68844209 25.57559848 H 19.78779054 39.95755273 26.45730783 S 15.96077275 42.89192086 26.55396356 H 14.78165498 41.92940522 29.83778643 H 18.07138145 42.36035120 27.27121118 H 17.25325864 42.57471687 29.59900416 O 21.10259014 41.45628396 28.34539750 C 21.28565724 40.18112040 28.95000654 H 20.56118888 39.43259018 28.60009030 H 21.22740598 40.21917245 30.05068369 H 22.29957805 39.87216321 28.66819992 H 19.26840791 41.22436873 30.33276449 C 19.84206517 42.14299161 28.48131674 C 20.15677055 43.52242030 27.88333617 H 20.45059281 43.42303737 26.83144920 H 20.99535873 43.98445521 28.41522490 H 19.28758539 44.18878828 27.93381771 C 19.41318946 42.25534521 29.97786542 C 18.08188122 42.99320634 30.18340546 H 18.16058794 44.05564042 29.91471898 H 17.78833269 42.94477008 31.24118883 C 20.50087758 42.89728901 30.85116759 H 20.26205736 42.75495597 31.91410232 H 20.57432123 43.97988356 30.67725146 H 21.49006729 42.46249045 30.66360661 NAME = C19H18O3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H18O3/c1-21-17-10-7-13(12-18(17)22-2)11-15-9-8-14-5-3-4-6-16(14)19(15)20/h3-7,10-12H,8-9H2,1-2H3/b15-11+ # SMILES : COc1cc(ccc1OC)/C=C/1\CCc2c(C1=O)cccc2 # Smarts: Unknown # Reference code: XUGWEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.89797028 32.80027934 44.13452573 C 46.58832612 34.48355397 42.99336182 H 45.76009775 34.42218039 42.28766412 H 45.92664373 32.16521253 46.37401642 H 46.88235247 31.06028116 45.32597953 O 46.96841099 37.71160414 39.32337582 H 46.76119756 36.06196133 40.91282751 O 49.74111967 34.56297746 45.69707065 O 47.89861652 32.76655171 45.99595859 C 47.83861537 37.69755573 41.55452784 C 47.37941699 36.43042215 41.73761680 C 47.54450743 35.50022276 42.83962347 C 48.62594268 35.52918800 43.75342004 H 49.42194614 36.25361985 43.61550661 C 48.72567063 34.60907844 44.78919240 C 47.72238161 33.61457574 44.94985000 C 50.77156981 35.53735224 45.57918116 H 51.30745626 35.44736045 44.62065479 H 51.46472035 35.33522828 46.40148817 H 50.37458317 36.56063444 45.67919655 C 46.92682507 31.74251434 46.18944780 H 47.25560634 31.18808148 47.07358188 C 47.51975244 38.32876341 40.23824436 C 48.61690399 41.90064398 40.92185378 C 48.64741108 42.42008404 39.62826125 H 48.93692479 43.45909541 39.46853870 C 48.31109304 41.61088481 38.53769308 H 48.33566410 42.01722985 37.52668425 C 47.94818053 40.28631827 38.75117070 H 47.67430148 39.62993206 37.92566134 C 47.92390556 39.75484648 40.04899280 C 48.60864500 38.51668547 42.55990866 H 49.69186498 38.45625903 42.34926573 H 48.46077118 38.11360875 43.57020580 C 48.18718050 39.99092341 42.53572062 H 47.15220290 40.07198015 42.91054737 H 48.81254666 40.57853063 43.22252642 C 48.25753814 40.56811933 41.14927247 H 48.87675898 42.53701587 41.76973095 NAME = C21H22O4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H22O4/c1-23-18-12-14(13-19(24-2)21(18)25-3)11-16-9-6-8-15-7-4-5-10-17(15)20(16)22/h4-5,7,10-13H,6,8-9H2,1-3H3/b16-11+ # SMILES : COc1cc(/C=C/2\CCCc3c(C2=O)cccc3)cc(c1OC)OC # Smarts: Unknown # Reference code: XUGYIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.48834254 43.61446078 38.79874013 C 39.10768265 44.23379907 39.12506505 H 38.90115830 43.17723184 38.95649731 C 40.44324737 44.65869550 39.08537806 C 40.75052557 46.02731002 39.26045694 C 39.69833211 46.92119499 39.48978472 H 39.92464969 47.98242167 39.60819533 C 38.37501497 46.48596420 39.55690007 H 37.57631920 47.20421556 39.74338322 C 38.07675622 45.13447809 39.37292772 H 37.04474086 44.78710956 39.41761658 H 46.91746084 39.66763104 37.29231147 O 48.03906761 44.45770590 41.14778408 O 49.23551913 42.18710920 40.36551148 O 47.89039365 40.27703386 39.04607385 C 42.81309896 43.73134820 39.49361105 C 42.87036908 44.61565089 40.71328973 H 43.67151760 44.28441009 41.38642736 H 41.92901488 44.48293236 41.26786304 C 43.82059510 42.97806255 38.98166630 H 43.51589606 42.34032261 38.14580161 C 45.21299171 42.83108398 39.38092357 C 45.93250704 43.79942988 40.10475740 H 45.46629391 44.74630995 40.35124173 C 47.26491782 43.57282510 40.45519982 C 47.90774334 42.37202225 40.09065479 C 47.19122231 41.40544907 39.35607441 C 45.86382672 41.64408358 38.99284033 H 45.30410159 40.90784199 38.42041115 C 49.50232051 41.55258036 41.62479458 H 49.11990693 42.15885572 42.46029210 H 50.59195281 41.47262727 41.70053072 H 49.05714189 40.54647510 41.66054775 C 47.22568639 39.27982638 38.27588082 H 46.34484870 38.87988911 38.80282156 H 47.95854893 38.47932697 38.13540199 C 43.02782993 46.11406249 40.38921559 H 42.74824668 46.70462464 41.27452972 H 44.07933166 46.35194792 40.16468055 C 42.17000851 46.53339528 39.18057102 H 42.16371173 47.62833004 39.09155789 H 42.64404469 46.14838039 38.26465523 C 47.44552712 45.69496192 41.52568754 H 47.13529059 46.28114981 40.64587424 H 48.22301547 46.24237744 42.06750123 H 46.57679304 45.54433406 42.18685947 NAME = C19H27N3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H27N3/c1-14(2)22(15(3)4)13-17-12-16-8-5-6-9-18(16)19-20-10-7-11-21(17)19/h5-6,8-9,12,14-15H,7,10-11,13H2,1-4H3 # SMILES : CC(N(C(C)C)Cc1cc2ccccc2c2=NCCCn12)C # Smarts: Unknown # Reference code: XUQWOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.86061045 20.21722697 21.94709624 C 16.24082229 19.98509009 20.63416654 C 17.50934067 20.38876243 20.18910716 H 14.87614440 19.90555719 22.29944653 H 15.55399971 19.48851578 19.94826028 H 17.80913259 20.20514214 19.15745889 C 16.38286455 21.10780053 24.21401757 H 15.41909245 20.77672487 24.59628266 H 15.67391126 19.31294400 27.23392635 N 20.11876374 22.28761756 22.86251781 C 18.38387252 21.02106682 21.06301503 C 18.01280809 21.26418054 22.39371629 C 18.95538657 21.93904555 23.30553760 H 19.37405619 21.34411868 20.74628160 N 18.48741556 22.16717839 24.62260099 N 17.63944241 21.29313565 27.48238612 C 17.24083935 21.74363860 25.06024538 C 20.81711387 22.64520587 25.22276235 C 19.35539994 22.95636446 25.50812113 C 16.82222830 21.99155153 26.49138116 C 17.80253277 19.84592640 27.25180730 C 16.61572952 18.96160822 27.67692904 C 19.12236799 19.34679364 27.84791729 C 17.43164558 21.73299618 28.87751737 C 18.26528558 22.98644185 29.17976843 C 15.96493785 21.93940137 29.30351762 H 21.01784761 21.59285265 25.47769647 H 19.10229200 22.69381435 26.53831837 H 16.87906594 23.07071955 26.71022063 H 15.74635830 21.73222081 26.53793145 H 17.89369361 19.74865326 26.15969459 H 16.49350708 18.93461013 28.76928207 H 16.77189777 17.92787065 27.33857051 H 19.11868982 19.36000358 28.94761218 H 19.31255505 18.31002236 27.53911886 H 19.95680812 19.97063449 27.50274167 H 17.83777046 20.92427582 29.50210295 H 18.15723158 23.28326637 30.23226706 H 19.32813550 22.80047274 28.98052621 H 15.34378133 21.06163215 29.08864614 H 15.91424031 22.12711583 30.38478243 H 15.51097948 22.80710964 28.80427937 C 21.09625110 22.89143635 23.74402450 H 21.13783824 23.97845116 23.54366146 H 22.08920158 22.50380968 23.46522887 H 21.45957588 23.26530448 25.86417595 H 19.15554137 24.02989008 25.34766048 H 17.94731672 23.84375166 28.56800802 NAME = C13H4Cl6N2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H4Cl6N2/c14-5-1-7(16)11(8(17)2-5)13(21-20)12-9(18)3-6(15)4-10(12)19/h1-4H # SMILES : [N][N][C](c1c(Cl)cc(cc1Cl)Cl)c1c(Cl)cc(cc1Cl)Cl # Smarts: Unknown # Reference code: ROKCAV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 23.50862441 30.06865395 23.51225902 C 20.42083663 26.78873458 23.80907284 H 19.69058027 25.98680988 23.87591191 C 21.05345743 27.08221204 22.60403024 C 21.97833992 28.11839510 22.51254801 H 22.48105337 28.33785707 21.57452394 C 22.27808747 28.85343586 23.65630251 Cl 20.36969599 30.34087618 28.59182303 Cl 23.47108855 27.04242786 31.46969273 Cl 24.26603381 27.35632228 26.17500995 Cl 19.83985977 27.20086223 26.38393133 N 21.92034183 30.70347273 26.01367776 N 21.87664645 31.83949034 25.92579598 C 21.97093351 29.39349021 26.11518085 C 22.33520869 28.83651746 27.42874726 C 21.69050375 29.21584660 28.62952082 C 22.03810736 28.69016850 29.87094678 H 21.51391379 29.01175724 30.76681185 C 23.04017274 27.72619221 29.93467764 C 23.70140986 27.30077976 28.78563469 H 24.49138145 26.55650893 28.83882214 C 23.35667448 27.86775420 27.56184784 C 21.65788159 28.61479694 24.90522810 C 20.71458186 27.56158040 24.92908542 NAME = C15H25NO6:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C15H25NO6/c1-15(2,3)22-14(20)16-9-7-12(18)11(17)6-8(9)5-10(16)13(19)21-4/h8-12,17-18H,5-7H2,1-4H3/t8-,9+,10+,11+,12+/m1/s1 # SMILES : COC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)C[C@@H]([C@H](C2)O)O # Smarts: Unknown # Reference code: XUWMUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.62299707 35.29426096 35.22565259 C 36.58782203 34.59332331 34.33652477 C 35.76184097 33.50819122 35.02340958 H 36.93940000 31.29428356 34.32509665 H 36.83701980 37.30650255 35.69168818 H 35.90266290 35.33033921 33.89276172 H 37.11723026 34.11278580 33.50138961 H 35.23768925 32.92614646 34.23760362 O 34.79010373 34.14088280 35.87057632 O 37.64703407 38.09307795 38.95710389 O 37.37814798 35.86625857 39.30619720 C 37.09257706 36.36673040 36.19433573 C 36.65068919 32.53368022 35.82620539 C 37.53610023 33.27310767 36.81979148 C 37.75190511 36.94613526 38.57616459 C 36.87724840 36.16748690 40.62141207 H 34.29386789 33.44548085 36.33122734 H 36.19383346 36.00628609 36.70998549 H 35.98539404 31.84461988 36.38706556 H 36.89097867 33.74586700 37.57265133 H 36.65756227 35.19899920 41.07945095 H 35.97048558 36.78239833 40.56146917 H 37.63347894 36.70695923 41.20589843 H 38.35588245 35.78204591 34.56272698 H 39.23605487 33.85531174 35.61452327 O 40.65934818 33.90400135 37.84044313 O 40.42072399 36.06960071 38.62296189 N 38.97547308 35.28483745 37.12566284 C 38.26004676 36.55847199 37.19136387 C 38.41379565 34.34633648 36.14995916 C 40.07994046 34.98147930 37.86936616 C 41.40798228 35.95983578 39.71249099 C 40.95424011 34.90123981 40.72114905 C 42.79731846 35.66375047 39.14266980 C 41.35822261 37.35682291 40.33257285 H 38.91114610 37.38932847 36.88127180 H 38.18037679 32.55793842 37.34688647 H 39.93349016 35.11513804 41.06543323 H 41.61941383 34.91635902 41.59495185 H 40.97623510 33.89816201 40.28260360 H 43.06183379 36.40815653 38.38011475 H 42.83573804 34.66728779 38.69147461 H 43.54469636 35.71924585 39.94610378 H 40.34520820 37.58995174 40.68490943 H 41.64415391 38.11753502 39.59515099 H 42.04957238 37.41887910 41.18286201 NAME = C18H22N2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H22N2/c1-14-7-9-15(10-8-14)16-4-2-5-18-17-6-3-11-19(17)12-13-20(16)18/h3,6-11,16,18H,2,4-5,12-13H2,1H3/t16-,18-/m1/s1 # SMILES : Cc1ccc(cc1)[C@H]1CCC[C@H]2N1CCn1c2ccc1 # Smarts: Unknown # Reference code: XUXNIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.97290492 52.60280611 41.93529985 C 21.39350639 52.03990893 43.12475926 C 22.69008890 52.55280310 43.39955538 C 23.02956960 53.41703067 42.36937730 C 24.22915530 54.30080133 42.11826006 C 26.23182621 52.90997779 40.51709414 C 24.91250499 53.41301820 39.90634663 C 21.97539736 54.14437313 40.21008646 C 25.09975318 53.77381725 38.44740867 C 25.50186849 54.39226890 35.70650933 C 24.77829792 53.25948984 36.09244157 C 24.57839847 52.95753196 37.44146188 H 20.05770985 52.47415719 41.36809975 H 20.82790584 51.33923390 43.72915536 H 23.30577304 52.32109944 44.26191159 H 25.37723181 51.70909658 42.10225320 H 26.56924749 52.03965034 39.93660019 H 24.19858718 52.56172283 39.94691710 H 22.04190592 53.40886030 39.39211840 H 24.35857095 52.60440443 35.32697249 H 24.00521121 52.07002119 37.71778095 H 25.16501621 54.04858797 33.59735044 H 26.79214153 54.63566259 33.98836620 N 24.41086880 54.57357514 40.67353832 C 23.15873856 55.12205896 40.15078873 C 25.82561089 54.91139194 38.06511721 C 26.01900753 55.21390215 36.72091789 C 25.72825462 54.72231361 34.25466402 H 24.02715664 55.29095085 42.56704605 H 22.92798356 56.01957201 40.74483313 H 23.30079539 55.44311418 39.11108445 H 21.02978624 54.69121462 40.08327142 H 26.22230066 55.57139021 38.83734996 H 26.58331907 56.10811612 36.44858340 H 25.42275078 55.75278845 34.02443745 C 25.51968635 53.77089165 42.74942617 C 26.06740059 52.56065802 41.99483976 H 25.33691619 53.53477463 43.80677990 H 27.02965858 52.24582934 42.42420792 H 26.99679095 53.69372716 40.39730217 H 26.26103844 54.58441105 42.72686550 NAME = C10H23ClN3O2P:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C10H23ClN3O2P/c1-9(2,3)13-17(16,12-8(15)7-11)14-10(4,5)6/h7H2,1-6H3,(H3,12,13,14,15,16) # SMILES : ClCC(=O)NP(=O)(NC(C)(C)C)NC(C)(C)C # Smarts: Unknown # Reference code: YAFYAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.78972622 38.36752261 36.28305876 N 12.48569299 38.94096896 36.17443877 H 12.28240196 38.05107479 36.61682515 C 15.76581977 39.56262940 35.98259216 C 12.03537001 39.06987924 34.76808036 C 10.71715510 38.28718008 34.65904644 H 10.33340223 38.31770898 33.63092635 H 9.95764176 38.71248884 35.32764178 H 10.86330099 37.23019556 34.92756441 C 13.08346734 38.46374662 33.81500316 H 12.71638694 38.46929095 32.77922245 H 13.31441800 37.42773613 34.09538171 N 13.74530058 38.96494941 38.38165068 H 14.40798634 38.27078432 38.02073507 C 14.60485533 38.15033873 40.48376868 H 14.87277101 38.38584119 41.52178129 H 15.49954653 37.74289168 39.98999772 H 13.83054708 37.37179284 40.49547237 H 12.05925352 39.17161134 40.47751410 N 14.74658387 40.41043805 36.26928037 H 14.88293162 41.39549336 36.04592748 C 16.97763357 40.11504099 35.23418452 H 17.09223373 39.54452405 34.30615850 H 17.86683604 39.96016265 35.85444132 C 11.78521979 40.54280083 34.41235011 H 11.38555095 40.60801187 33.39183399 H 12.70973321 41.13358398 34.44092062 H 11.06860396 41.00273030 35.10300231 H 14.01831352 39.03636152 33.84414466 P 13.29898505 39.99327321 37.15139225 O 12.68009385 41.28757734 37.51569049 C 14.10042672 39.40924051 39.76441020 C 15.20673372 40.48151590 39.75189313 H 15.49769653 40.74835824 40.77727962 H 14.86112180 41.39442521 39.25014976 H 16.10159332 40.11284668 39.23086122 C 12.84188206 39.94149541 40.46330048 H 13.07584804 40.21836209 41.50023338 H 12.44821090 40.82381494 39.94550927 NAME = C8H10N2O:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11) # SMILES : CC(=O)NNc1ccccc1 # Smarts: Unknown # Reference code: ROKNUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.58809793 38.63196076 42.16200374 C 34.06820164 37.63232436 42.98369087 C 34.27965904 36.29340312 42.64141529 C 35.00412155 35.95958754 41.50166682 H 34.42530776 39.68111631 42.41000030 H 33.50212289 37.89028579 43.87766084 H 33.87462441 35.49847843 43.26781727 C 35.93486502 37.34906655 37.34378742 C 36.40248491 38.29546244 36.26071305 H 35.52501275 38.79806347 35.83669654 H 37.10945891 39.05457605 36.61827345 H 36.87233720 37.71665822 35.45531835 N 36.53035901 37.53357197 38.57426737 N 36.31928509 36.57826505 39.57045341 C 35.31302858 38.31004221 41.01359719 C 35.52658129 36.96803293 40.67704388 H 35.69921032 39.09815859 40.36953436 H 35.17056787 34.91259507 41.24318076 H 37.42925240 38.00530862 38.61715707 H 35.95641965 35.73527012 39.11716042 NAME = C8H10O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m1/s1 # SMILES : OC[C@H](c1ccccc1)O # Smarts: Unknown # Reference code: YAJQUW01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.97104748 32.34434346 29.59289760 C 39.96283087 32.51199267 27.43884772 H 38.97282092 32.06882593 27.32913856 C 40.66606779 32.92395289 26.30685914 H 40.22698275 32.81301515 25.31531772 O 44.22060692 33.08706960 23.44604198 H 43.64638596 33.63364826 22.88307690 C 43.42819289 32.70501715 24.56119315 H 44.09980679 32.23161449 25.28922033 H 42.65563945 31.96599409 24.27585478 C 42.73312635 33.90542347 25.21080401 H 43.51328970 34.62967034 25.50755945 O 41.92124525 34.47032648 24.16420480 H 41.52992976 35.29263236 24.49629062 C 41.93836469 33.49846981 26.43158581 C 42.48959902 33.65230999 27.70966446 H 43.47707069 34.10573394 27.81671738 C 41.78915270 33.23647084 28.84231038 H 42.22967797 33.36592405 29.83098868 NAME = C14H19AsO2S4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H19AsO2S4/c1-10(2)16-13(18)20-15(12-8-6-5-7-9-12)21-14(19)17-11(3)4/h5-11H,1-4H3 # SMILES : CC(OC(=S)S[As](c1ccccc1)SC(=S)OC(C)C)C # Smarts: Unknown # Reference code: YALTIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.00005272 34.60818079 25.84985589 C 22.29446504 33.27679398 26.05233959 C 22.96118139 35.12357130 24.42272612 H 22.60699121 35.35819326 26.55194488 H 22.72455558 32.50489813 25.40035367 H 21.22896456 33.38199493 25.80729475 H 23.41293116 34.40069513 23.73025358 H 21.91930802 35.28734211 24.11746497 H 23.49936765 36.07514503 24.33447864 As 26.60601321 34.86674170 29.83405140 S 28.90664119 34.29933759 29.73265278 S 27.86982144 35.05800595 32.44174722 S 23.95553062 35.21495360 28.69859134 S 26.58252214 34.39185419 27.51039740 C 26.80856731 36.84146196 29.70272875 C 27.68078667 37.47894297 28.81727097 C 27.75430138 38.87300433 28.79373744 C 26.95874102 39.63356355 29.65256548 C 26.08684772 38.99748811 30.53836859 C 26.01206330 37.60464133 30.56340414 C 24.87022126 34.68577860 27.40658210 H 28.30576267 36.89412322 28.14270930 H 28.43676903 39.36536723 28.10040410 H 27.01802588 40.72183624 29.63166904 H 25.46294881 39.58561558 31.21169284 H 25.32866837 37.11320127 31.25752337 H 22.37172856 32.94556760 27.09491392 H 31.10656910 32.16324787 33.40594301 O 30.33691361 34.19744559 31.82539630 C 29.09703196 34.51510116 31.44916268 C 30.72764318 34.29203560 33.24303742 C 32.17370112 34.75328621 33.24039094 C 30.50498938 32.93855903 33.89879860 H 30.07232759 35.04868980 33.69908562 H 32.27509346 35.72298308 32.73804866 H 32.81866927 34.02568001 32.72969783 H 32.52862734 34.86172467 34.27370994 H 30.80116185 32.98637710 34.95539345 H 29.44786581 32.64991407 33.85540615 NAME = C21H20N2O3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H20N2O3/c1-14-18(16-10-6-4-7-11-16)19(17-12-8-5-9-13-17)15(2)23(20(14)24)22-21(25)26-3/h4-13H,1-3H3,(H,22,25) # SMILES : COC(=O)Nn1c(C)c(c2ccccc2)c(c(c1=O)C)c1ccccc1 # Smarts: Unknown # Reference code: CMXPYO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.04161178 67.73370627 62.48066662 C 59.29098127 67.04059018 65.45343734 C 53.72580264 68.27001268 66.67562995 C 55.14614424 67.99914301 66.27434001 C 55.72881831 68.43959550 65.09701760 C 57.08856053 68.12107417 64.77017751 C 57.83866716 67.34601222 65.63774247 C 58.06205323 64.71918513 67.34572415 C 58.61244458 62.63800244 68.29361383 H 57.45258582 66.20749012 68.58916248 H 58.85056241 67.48987421 60.49840726 H 57.85843708 66.66771943 62.62077310 H 59.81932972 67.12021475 66.41222437 H 59.73093053 67.73769314 64.73538127 H 59.43958645 66.01758330 65.08151663 H 57.72465011 62.14126995 67.88373551 H 59.46070403 62.48104709 67.61609900 H 53.67147684 69.05916088 67.44122172 H 53.11674915 68.58279007 65.82175050 H 53.28890136 67.37249846 67.13174759 H 54.85810429 67.74171877 62.61941030 N 57.21866819 66.86378616 66.76392539 N 57.91738585 66.07620249 67.67986015 O 57.99670342 64.24829978 66.23033704 O 58.36508594 64.04527363 68.48057589 O 55.53116803 66.78394045 68.30458456 H 58.84122973 62.25214419 69.29050282 C 54.57129971 68.75804879 62.88832378 C 53.84688209 69.53984801 61.98984794 C 53.48777432 70.84641429 62.32582707 C 53.85036147 71.36352495 63.57042080 C 54.56788863 70.57812193 64.47222385 C 57.70207038 68.62462353 63.50959952 C 57.93395988 69.99392255 63.31319311 C 58.48652729 70.45930591 62.12091909 C 58.81865066 69.56285933 61.10336248 C 58.59651553 68.19735293 61.28792944 C 54.94034496 69.26836976 64.14043609 H 52.92703485 71.45909185 61.62018788 H 53.57450293 72.38280167 63.84110818 H 54.85277425 70.98277391 65.44391452 H 57.67376888 70.69787698 64.10335978 H 58.65840280 71.52723820 61.98600492 H 59.24815147 69.92739895 60.17036735 H 53.56519508 69.12738566 61.02105585 NAME = C20H21NO(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H21NO/c22-20(18-13-6-4-7-14-18)21-16-10-3-1-2-5-11-17-12-8-9-15-19(17)21/h2,4-9,12-15H,1,3,10-11,16H2/b5-2- # SMILES : O=C(N1CCCC/C=C\Cc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: YANZAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.51350083 46.16373356 51.11016703 H 29.45395562 45.27196891 50.48382917 C 29.54415838 46.02874336 52.49504937 H 29.51442425 45.03808677 52.94806650 C 29.61342452 47.17005603 53.29575606 H 29.64115649 47.08468268 54.38174131 C 29.41706656 47.48699262 48.97460137 H 29.93993403 46.61926159 48.54528238 C 27.97229702 47.46790112 48.53940643 H 27.46686516 46.50171641 48.62351596 C 29.64746573 48.56117980 51.30045828 C 29.66933475 48.42323188 52.69559488 H 29.75867684 49.31819877 53.31172051 H 29.91990482 48.37300554 48.57898484 C 27.26670576 48.51807755 48.09871066 H 26.21702103 48.34226581 47.83951606 C 27.72944902 49.93851434 47.97863071 H 27.48131616 50.31683002 46.97374278 H 28.81863014 50.02075989 48.07419279 C 27.04560279 50.86301216 49.00943750 H 27.39631869 51.89277919 48.84045452 H 25.96279469 50.86682080 48.80441988 C 27.24516748 50.49313403 50.48589406 H 26.51040621 51.05934417 51.07956999 H 27.00568272 49.43040574 50.64928166 C 28.61594572 50.81220251 51.09346336 H 28.95487583 51.80561301 50.77662435 H 28.52183313 50.81809041 52.18952461 C 30.73423739 50.35261723 49.95020342 C 31.97559179 49.51767805 49.79873331 C 32.55259116 49.46038962 48.52192743 H 32.06342534 49.98701710 47.70306730 C 33.73255009 48.75248016 48.30951404 H 34.16203930 48.70227541 47.30898067 C 32.62463695 48.88724210 50.86865615 H 32.20472644 48.93737216 51.87105510 N 29.70652393 49.88306615 50.74914326 O 30.65320671 51.43487129 49.36317392 C 34.37010538 48.11920748 49.37915964 H 35.29833068 47.57133863 49.21662152 C 33.82023310 48.20042062 50.65922545 H 34.32251660 47.72498830 51.50163464 NAME = C21H20N2O2S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H20N2O2S/c1-16-11-13-18(14-12-16)26(24,25)23-15-20(17-7-3-2-4-8-17)22-19-9-5-6-10-21(19)23/h2-14,20,22H,15H2,1H3/t20-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1C[C@@H](Nc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: YAPFEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.46059110 28.46043469 26.93968135 C 27.32376135 26.73333303 26.31047769 H 26.67517103 26.74770323 27.18657028 C 27.15194992 25.75386305 25.33039517 H 26.37165796 25.00087233 25.43979003 C 27.98710015 25.74086133 24.21166361 H 27.86244850 24.97599440 23.44509263 C 28.98797304 26.70282588 24.07733563 H 29.64657510 26.69071443 23.20648064 C 29.16518917 27.69040522 25.05367552 C 30.22021444 28.75392813 24.85104258 H 30.93497787 28.37779419 24.09768639 C 29.59558704 30.05366866 24.29880764 H 29.11410920 29.86893686 23.33475503 H 28.82809678 30.41419735 24.99957461 C 31.58065076 30.29053530 26.21947624 C 33.59492088 29.92629268 23.11025177 C 34.40431869 28.79481572 23.08181176 H 35.34799650 28.80287122 23.62927220 C 34.03347734 27.64804196 22.36195791 C 32.81846142 27.66671380 21.66306345 H 32.51497061 26.78903152 21.09030265 C 31.98845346 28.78599707 21.68792971 H 31.04140760 28.79823872 21.15081796 C 34.93457471 26.44413430 22.31735435 H 34.38233080 25.53630501 22.04544860 H 35.42492694 26.27232916 23.28432300 C 32.38139238 29.91322679 22.41295160 N 30.89000864 29.09716350 26.09202706 H 31.24538672 28.31857011 26.63606181 H 32.54746174 29.70003194 28.05239890 C 31.42023305 31.33837415 25.27794215 C 32.41625296 30.50795477 27.32992157 C 32.86937441 32.76720717 26.60382207 H 33.35227946 33.73119540 26.75503018 C 32.03874411 32.57410864 25.50437227 H 31.87194158 33.37445413 24.78842692 H 33.89676340 30.81163949 23.66703772 N 30.58976748 31.12030162 24.13464776 O 30.16070474 31.08478072 21.65356372 O 32.03240545 32.50718742 22.57340929 S 31.26065921 31.28545464 22.57442714 C 33.06256964 31.72306348 27.51415201 H 33.70829300 31.86114781 28.38119980 H 35.73120680 26.58104076 21.57039305 NAME = C11H6N6:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H6N6/c1-2-4-8-7(3-1)5-6-9-10(8)12-11-13-15-16-17(11)14-9/h1-6H # SMILES : c1ccc2c(c1)c1nc3[n]nnn3[n]c1cc2 # Smarts: Unknown # Reference code: COGDEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 8.39783706 45.18362651 29.58569624 C 8.17055069 44.71477912 30.81752102 C 6.89814137 44.10512520 31.06895032 C 6.61220070 43.61117049 32.30247788 H 6.18924494 44.05807953 30.24385920 H 5.64302562 43.14767472 32.49096511 C 7.55349908 43.67566287 33.39092111 H 6.25875745 42.70017884 34.81765292 N 11.28974723 46.68496887 28.63272076 N 10.07408912 46.27071802 28.31829146 N 10.35089277 45.36702406 31.68053200 C 10.56733943 45.83033104 30.45207258 C 9.15921695 44.80622847 31.88249983 C 8.82988041 44.27123960 33.19130353 C 7.23639427 43.15742222 34.66166272 C 8.15134567 43.22545699 35.70182089 C 9.40968077 43.81468756 35.49822419 C 9.74598613 44.33222574 34.25647702 H 7.89294726 42.82046926 36.67988127 H 10.12472672 43.86564750 36.31858408 H 10.71718079 44.79226089 34.08206847 N 11.62755710 46.43879080 29.91131320 NAME = C6H3Br2NO3:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H/b5-3+ # SMILES : Br/C(=C\c1ccc(o1)Br)/N(=O)=O # Smarts: Unknown # Reference code: RORQIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.57979692 39.92699455 42.92086962 O 34.90434881 40.86442887 40.55761830 O 34.78300286 41.55012676 42.63239918 N 35.38085806 41.04056597 41.67656801 C 36.78375311 40.61076778 41.90724441 C 40.65442676 39.79460246 43.72997044 C 40.40706403 40.27499377 44.99371309 C 39.07218951 40.74075242 44.96005945 H 38.51575418 41.19196412 45.77456742 C 38.58496233 40.51798902 43.68191216 C 37.30789899 40.80617333 43.14141051 H 36.61509136 41.27171531 43.84516110 Br 42.16851898 39.02268387 42.98339514 H 41.10172181 40.28480825 45.82402958 NAME = C15H28N2S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C15H28N2S/c1-4-5-11-16-12-15(9-7-6-8-10-15)17(13(2)3)14(16)18/h13H,4-12H2,1-3H3 # SMILES : CCCCN1CC2(N(C1=S)C(C)C)CCCCC2 # Smarts: Unknown # Reference code: YAVKAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.50769451 23.38964758 27.03472577 H 33.83055030 23.82867202 27.78506858 H 34.03342960 23.57115798 26.05551894 C 34.62806997 21.88396974 27.27260928 H 33.64835426 21.38932055 27.22894934 H 38.33873948 25.23725139 25.82095386 H 40.47121048 25.57743556 26.70674765 H 41.89698336 26.07710873 24.69830815 H 40.22092875 25.83520282 24.22342533 C 35.70401326 25.62579531 26.85219331 H 35.26861955 25.81667857 25.85747331 C 35.85196922 24.11804987 27.09283938 H 36.31376910 23.97179817 28.08169900 H 36.53885843 23.67894029 26.34997735 H 35.27311092 21.41000609 26.51831272 H 35.06390308 21.67168231 28.25927261 N 36.94355827 26.37164640 26.94243355 N 38.71600266 27.33028612 27.87064222 C 37.44881341 26.87327364 28.11616809 C 37.96702142 26.27431811 25.92162181 H 37.57554382 26.58161115 24.94082207 C 39.08439548 27.21349425 26.43653816 C 40.47450016 26.57823801 26.25098021 H 41.22319402 27.17117836 26.79973817 C 40.89149715 26.51523296 24.77599033 C 40.85847324 27.90266436 24.12714126 H 41.61737813 28.54493316 24.60607060 H 41.13490513 27.83502202 23.06485867 C 39.47852981 28.55025615 24.27720768 H 38.74588231 27.98549736 23.67645710 H 39.48257415 29.56923979 23.86375164 C 39.03018498 28.59642698 25.74340949 H 38.01037968 28.99951706 25.83247510 H 39.68949035 29.28651124 26.29354598 H 40.43112230 28.38458041 28.19761145 S 36.60820948 26.88805326 29.56756170 C 39.56242905 28.09266132 28.80555131 C 40.08897935 27.20999457 29.94329052 H 39.26609110 26.86772029 30.58132776 H 40.79976412 27.77746520 30.55959373 H 40.60696169 26.32983871 29.54027930 C 38.91570701 29.39161383 29.30393033 H 38.56843983 30.00580501 28.46305568 H 39.65594297 29.97357239 29.87030106 H 38.05867784 29.18196872 29.95304193 NAME = C25H16O2S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C25H16O2S/c26-28-22-11-5-3-9-20(22)25(21-10-4-6-12-23(21)28)16-15-18-14-13-17-7-1-2-8-19(17)24(18)27-25/h1-16H/t25-,28- # SMILES : O=[S@@]1c2ccccc2[C@@]2(c3c1cccc3)C=Cc1c(O2)c2ccccc2cc1 # Smarts: Unknown # Reference code: COJYOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.26532393 45.31740263 36.27477723 C 28.68491916 45.73952113 34.91706175 C 27.56165957 45.12985811 34.35423273 H 27.06854459 44.32277736 34.89370303 C 27.06849918 45.54473552 33.11480678 H 26.19226058 45.05284296 32.69327491 O 30.60631986 44.74884697 36.02279467 C 30.67133355 43.45611345 35.59067152 C 31.81254004 43.08503246 34.83133658 C 32.80645834 44.02162278 34.45017918 H 32.68975458 45.06241266 34.74652306 C 31.94260998 41.71135382 34.43630930 C 30.94138421 40.77617580 34.81345662 H 31.04900070 39.73567044 34.50652197 C 29.85702254 41.17536742 35.55730633 H 29.09555937 40.45219211 35.85350610 C 29.70246375 42.52625768 35.96235457 C 28.61399465 42.99228646 36.79775567 H 27.96553119 42.25418476 37.27281364 C 28.40192367 44.30659187 36.98249207 H 27.57048162 44.66988438 37.58326147 C 27.69018632 46.58125045 32.42055829 H 27.29808817 46.91386462 31.45974413 S 30.81606156 47.55020449 34.80208072 O 30.91788875 48.93065635 34.23550960 C 30.21760949 47.64966826 36.50752197 C 30.50529916 48.81533545 37.21030491 H 30.99422243 49.64011264 36.69167891 C 30.13555204 48.90989983 38.55238389 H 30.34206325 49.82353663 39.10924873 C 29.50757000 47.83192451 39.17492990 H 29.23332937 47.89199990 40.22776732 C 29.22544157 46.66879401 38.45549955 C 29.56313094 46.56205682 37.10422641 C 28.82130275 47.19712905 32.95945075 H 29.32274533 48.01948551 32.44916360 C 29.30172329 46.77060781 34.19275351 C 33.89610012 43.61704765 33.70871658 H 34.65405509 44.34359510 33.41664677 C 34.03321744 42.26521221 33.31837865 H 34.89840733 41.95818074 32.73071176 C 33.07682672 41.33686856 33.67307190 H 33.18079787 40.29425697 33.36912738 NAME = C4H4N4O4:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C4H4N4O4/c1-6-2-5-3(7(9)10)4(6)8(11)12/h2H,1H3 # SMILES : O=N(=O)c1n(C)cnc1N(=O)=O # Smarts: Unknown # Reference code: RUGJUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.45456371 28.36640636 24.90870450 H 34.90245187 28.85486654 24.11181213 C 36.30033998 26.76371209 26.12877983 C 34.88885789 26.06994974 24.08878597 H 34.36272998 26.65716668 23.32925695 H 35.64211235 25.43465621 23.61353112 H 34.17967261 25.43294709 24.62550247 N 35.52266890 27.01497747 25.00628008 N 36.12112988 29.00110385 25.87126774 C 36.64093010 28.01432842 26.62119027 N 36.64263378 25.47042729 26.62165327 N 37.45901499 28.32874238 27.80346032 O 37.34754766 25.44074203 27.63331033 O 36.85709915 28.45057620 28.86379410 O 38.66105997 28.46780108 27.61064965 NAME = C14H20N2O6S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C14H20N2O6S/c1-9-4-6-11(7-5-9)23(20,21)16-13(10(2)17)14(19)15-8-12(18)22-3/h4-7,10,13,16-17H,8H2,1-3H3,(H,15,19)/t10-,13+/m1/s1 # SMILES : COC(=O)CNC(=O)[C@H]([C@H](O)C)NS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: YEDGOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.17523757 32.87267212 43.69819998 S 39.88121036 39.16957015 44.18364596 N 38.88678067 39.43554539 45.51502226 N 38.52587876 36.15001559 46.83473195 O 36.87310765 37.58000784 46.17738532 O 39.63207090 40.48970593 47.99861378 O 36.60410065 33.31112168 48.08514395 O 39.30677227 39.97543920 43.12901125 O 37.37840334 35.19719762 49.08918827 C 39.06152854 33.22266496 43.14918252 C 39.28919987 34.69413728 43.36366040 C 38.28598767 35.62400189 43.04311909 C 38.47367713 36.98604145 43.24543040 C 39.68235670 37.43819578 43.78422897 C 40.70000070 36.53820701 44.09962755 C 40.49761667 35.17465926 43.88365821 C 39.01795371 38.54892749 46.68129116 C 38.73852372 39.38658256 47.95735887 C 38.92174468 38.58599400 49.23581973 C 38.03180577 37.38316407 46.54377913 C 37.72399871 34.95739280 46.73197133 C 37.17131417 34.38105105 48.03247681 C 36.83797524 34.72420146 50.34323599 H 37.90803578 39.49167627 45.21277113 H 39.49629264 36.07042691 47.11184695 H 39.64371031 40.87197173 47.10156596 H 38.88500285 33.00083895 42.08704789 H 37.33945594 35.27174728 42.63069709 H 37.68408796 37.69461652 42.99963222 H 40.06232692 38.20657601 46.73102027 H 37.69016450 39.73801721 47.89099685 H 38.76286108 39.24107109 50.10080725 H 39.94418061 38.18684051 49.29919944 H 38.21029908 37.75288190 49.29281258 H 38.28546664 34.15758793 46.23142896 H 36.85917335 35.19856847 46.09700594 H 37.27870023 33.75645792 50.61075519 H 35.74910915 34.61663977 50.27243423 H 37.10348805 35.48788700 51.07891286 O 41.24201380 39.35140314 44.64113028 H 41.63826650 36.91299024 44.50589991 H 41.29637592 34.47107023 44.12324160 NAME = C10H12O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1 # SMILES : CC[C@@H](c1ccccc1)C(=O)O # Smarts: Unknown # Reference code: ROLFII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.57657625 60.08112353 52.67380748 H 53.58277220 60.50296635 52.88369757 H 54.45588723 62.85475660 52.17272059 C 54.55042444 59.54672651 51.24630012 C 54.50230747 58.62799877 48.59051307 H 54.48483553 58.27181053 47.56063172 C 53.40619610 59.31312381 49.11535797 H 52.52727311 59.49623556 48.49710439 C 53.43150711 59.76592228 50.43524886 H 52.57209190 60.29992359 50.84325780 O 53.59189246 58.36505797 54.00738566 H 53.81899720 57.60794066 54.58213506 C 55.64680025 61.16993673 52.89128334 H 56.63987732 60.73179722 52.71880775 H 55.62757606 61.46665137 53.95095609 C 55.43901867 62.39275468 52.00042987 H 56.20310707 63.15476938 52.20187178 H 55.49922239 62.13082848 50.93568636 C 55.64631188 58.85481206 50.71187653 H 56.52167420 58.66393318 51.33366308 C 55.62108762 58.39895513 49.39434620 H 56.47989442 57.85989751 48.99404229 O 55.84851680 58.49957805 54.03230665 NAME = C6H7NO:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1 # SMILES : C1[C@H]2C=C[C@@H]1NC2=O # Smarts: Unknown # Reference code: RUVZEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.70102819 24.31489950 27.84047487 C 27.03523778 24.48390504 27.50096911 O 27.99961062 23.90543695 27.96761690 H 25.52644541 24.37873231 25.30680857 H 25.47332892 24.00023977 28.77793266 C 24.92369240 25.39451815 27.17633695 C 27.01223599 25.61720691 26.43379102 C 26.69197822 26.86892549 27.25430506 C 25.43032529 26.75165527 27.69358219 C 25.62073147 25.35474134 25.79947861 H 25.30630989 26.16538902 25.13315918 H 24.88605542 27.41490167 28.36111040 H 27.41727732 27.64245672 27.49263691 H 27.90057440 25.64191774 25.79999827 NAME = C19H21NO3(3):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H21NO3/c1-18(2,3)23-17(22)20-9-8-12-11-19(12)14-7-5-4-6-13(14)15(21)10-16(19)20/h4-7,10,12H,8-9,11H2,1-3H3/t12-,19+/m0/s1 # SMILES : O=C(N1CC[C@@H]2[C@]3(C1=CC(=O)c1c3cccc1)C2)OC(C)(C)C # Smarts: Unknown # Reference code: YEHTUA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.27619747 22.55848450 28.99713461 C 31.53889374 23.36283675 27.88211432 H 32.04179937 21.65310452 30.77524806 H 30.27952709 22.14453512 29.15136453 H 30.74920215 23.57838612 27.16274218 C 32.81381903 23.87895294 27.70307839 H 33.06740624 24.50450998 26.84752790 O 38.88245276 23.43402466 32.57729153 N 37.00683691 22.84790573 31.40829078 C 33.57712258 22.80304177 29.75396710 C 34.65806184 22.52649747 30.73667406 C 34.28435111 22.32789257 32.21457510 C 34.70676842 21.14402441 31.41832418 C 36.08566183 20.54119698 31.54257144 C 37.10351846 21.53388977 32.08080724 C 35.99322433 23.10832378 30.46247588 H 33.22966888 22.44572787 32.45302457 H 34.96394493 22.75773316 32.94780141 H 33.92084352 20.46211263 31.09224214 H 36.39731816 20.16732065 30.55474974 H 36.06862087 19.67387158 32.21867429 H 36.97048822 21.67691429 33.16364761 H 38.12527380 21.15716237 31.94476945 O 35.43476154 24.85623687 27.37697739 O 37.71129568 25.00622645 31.38290072 C 33.83407669 23.60684039 28.62631061 C 36.22466257 23.83792504 29.33973043 C 35.19151615 24.16460153 28.37499304 C 37.97060775 23.76888863 31.83679629 C 38.65479219 26.12664676 31.62330604 C 38.73540218 26.43145351 33.11990935 C 37.97962704 27.26948446 30.86531829 C 40.01932069 25.79829836 31.01544625 H 37.21426767 24.23127400 29.12449295 H 38.58075811 28.18364008 30.95064412 H 36.98173436 27.46983459 31.27529566 H 37.86984917 27.02163344 29.80206071 H 40.66604587 26.68366517 31.07675341 H 39.91361556 25.53126913 29.95558702 H 40.50846820 24.97418466 31.54474249 H 39.31562090 27.35145491 33.27290650 H 39.21816620 25.61730519 33.66958823 H 37.73039100 26.59324892 33.53141974 NAME = C14H25NO3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C14H25NO3/c1-6-12(17)15-11(13(2,3)4)10-18-14(15,5)8-7-9-16/h6,11,16H,1,7-10H2,2-5H3/t11-,14+/m1/s1 # SMILES : OCCC[C@]1(C)OC[C@@H](N1C(=O)C=C)C(C)(C)C # Smarts: Unknown # Reference code: YEKCEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.01552303 24.43863562 12.35065365 C 12.11516280 23.03602057 12.63390736 N 11.05410135 22.83752639 13.68055237 C 10.29946178 24.08343712 13.90164572 C 10.67906560 24.84432262 12.62466409 C 11.79081755 22.22922126 11.36960270 C 13.52348709 22.76125236 13.17678282 C 10.71629525 21.56435395 14.09092216 O 11.45400235 20.59963986 13.86509502 C 9.40332708 21.37311343 14.78136948 C 9.08929355 20.19042128 15.31767809 C 10.58986162 24.86834030 15.23316707 C 9.53536728 25.98889551 15.32578239 C 11.99647013 25.49031147 15.27311976 H 9.22214199 23.86621802 13.88807893 H 9.99829489 24.57863982 11.79595484 H 10.68025348 25.93440505 12.73362466 H 10.77374221 22.44960457 11.02164216 H 12.49335321 22.50821817 10.57610508 H 11.86913101 21.15435138 11.55968729 H 8.68784282 22.19297208 14.82075248 H 8.12465279 20.02039145 15.79371101 H 9.62287349 26.71480808 14.50535863 H 8.51408345 25.58075100 15.30626671 H 12.20047932 26.14019462 14.41343755 C 10.43771037 23.95536577 16.46063412 H 9.65237893 26.54476750 16.26580571 H 12.10276686 26.09567921 16.18421985 H 10.65139666 24.52802588 17.37396220 H 9.42101418 23.55255440 16.55726277 H 11.13721351 23.11009541 16.43046307 C 14.65907385 23.20135554 12.24838362 C 16.02067911 23.06739626 12.92695253 O 17.11581605 23.41439412 12.07423591 H 13.58946076 21.68730076 13.39439864 H 13.61167436 23.28620308 14.13831241 H 14.50375859 24.25018273 11.94820183 H 14.67139444 22.60037226 11.32727513 H 16.20270863 22.02272240 13.21758495 H 16.04052632 23.67079293 13.85447074 H 16.99359058 24.33513540 11.79540371 H 12.77565047 24.71934427 15.29889803 NAME = C17H18BrNO3S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H18BrNO3S/c1-12-2-8-15(9-3-12)23(21,22)19-11-10-16(20)17(19)13-4-6-14(18)7-5-13/h2-9,16-17,20H,10-11H2,1H3/t16-,17+/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CC[C@@H]([C@H]1c1ccc(cc1)Br)O # Smarts: Unknown # Reference code: YEMKIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.32339638 19.58823025 20.83696153 C 24.32668591 19.97310910 21.86000455 C 22.98509710 19.53134405 21.23288968 C 23.39462727 18.36211600 20.33084090 C 24.71009399 18.84180018 19.71892459 O 22.49452865 20.65332576 20.48736235 S 26.63546638 20.56907885 20.54408667 C 25.99282413 21.97006985 19.65100136 C 25.53831241 23.09098821 20.35412065 C 24.96657888 24.14935092 19.65637059 C 24.83675360 24.11522504 18.25914825 C 25.31201729 22.98842201 17.57636834 C 25.88876542 21.91837758 18.25894881 C 24.21643272 25.26993015 17.52024187 H 21.71284537 20.36581458 19.99031274 H 24.28947660 21.06602665 21.98102800 H 22.26430686 19.23611543 22.01138018 H 22.63484005 18.12241547 19.57552137 H 23.55465133 17.46568447 20.94725884 H 24.51775654 19.49849628 18.85413440 H 25.36854085 18.02657186 19.39984051 H 26.02485343 17.90395753 22.51943019 H 25.65990942 23.13499178 21.43515172 H 24.61901541 25.02541065 20.20623319 H 25.23835764 22.95026658 16.48856577 H 26.28293376 21.05875287 17.71947392 H 24.17309367 25.08148598 16.44097691 H 24.78878018 26.19526848 17.67844629 H 23.19282068 25.46169074 17.87238742 C 24.57793604 19.33378183 23.21424465 C 25.45589118 18.26106825 23.37681620 C 25.63601280 17.66397449 24.62542609 C 24.92775821 18.15322497 25.71976425 C 24.05293264 19.23124719 25.58786132 C 23.88657640 19.81400543 24.33330855 Br 25.16589858 17.34616438 27.43195709 H 23.51574393 19.61376792 26.45364072 H 23.20861310 20.66360277 24.22966133 O 27.09007152 21.03300328 21.83749043 O 27.49156313 19.82121818 19.64651524 NAME = C27H19N:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C27H19N/c1-18-22-12-7-8-14-24(22)28-25(20-10-3-2-4-11-20)17-21-16-15-19-9-5-6-13-23(19)26(21)27(18)28/h2-17H,1H3 # SMILES : Cc1c2c3c(ccc4c3cccc4)cc(n2c2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: YEXMOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.93253015 33.14790949 32.71460526 H 13.67950884 32.34096455 32.02711924 C 14.73529328 32.88450884 33.82105845 H 15.10391333 31.87527258 34.00428939 C 17.19946636 34.26076020 35.92900627 C 15.98471631 33.64461328 35.84850658 C 14.38628615 32.23305812 37.18054937 C 13.11960817 32.41524124 36.60938168 H 12.97316219 32.97031389 35.68899667 C 12.02338560 31.85892843 37.26088609 H 11.03289680 31.98481876 36.82467344 C 12.16728995 31.14379642 38.46518730 H 11.28631514 30.71658469 38.94406477 C 13.41554002 30.98671197 39.04770303 H 13.52479473 30.44373723 39.98664510 C 14.54392114 31.53726723 38.41090755 C 15.91561551 31.59524929 38.80359212 C 16.59733617 32.26846356 37.79284691 C 15.07488425 33.91459657 34.71362837 C 16.39438554 31.17869018 40.15886448 H 15.63795371 31.44634655 40.91060812 H 16.56012875 30.09325975 40.24834703 N 15.65231463 32.69300320 36.80517922 C 13.79124690 35.47025686 33.36380118 H 13.41878946 36.48010202 33.19233385 H 12.82226283 34.64432260 31.62003028 H 17.44583008 35.01207614 35.18081843 C 14.59860967 35.21017306 34.47203147 H 14.85016853 36.00887214 35.16960969 C 19.03080082 30.66691858 38.70244993 H 18.10228939 30.11348241 38.58654749 C 20.13153468 30.04629860 39.25741067 H 20.05506762 29.01260992 39.59464311 C 21.35711994 30.73501520 39.37617526 H 22.21542502 30.24706906 39.83759678 C 21.47409616 32.00960331 38.86212590 H 22.43157475 32.53195899 38.89290355 C 20.37456172 32.65325840 38.24330566 C 20.53428909 33.89411738 37.56814608 H 21.50709817 34.38669789 37.59504492 C 19.50739474 34.41716539 36.82698797 C 18.22252380 33.80881583 36.82332585 C 17.97281340 32.67983958 37.63505648 C 19.09452568 32.00208552 38.22910822 H 17.32926042 31.67499814 40.43879068 H 19.65793105 35.31711955 36.22932959 NAME = C19H18N4O3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H18N4O3/c1-13(2)26-19(25)17-16(21-20-14-9-5-3-6-10-14)18(24)23(22-17)15-11-7-4-8-12-15/h3-13,20H,1-2H3/b21-16- # SMILES : CC(OC(=O)C1=NN(C(=O)/C/1=N\Nc1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: YICBIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.55065732 24.18304957 24.65347130 H 36.49774481 23.30402487 26.32297172 H 37.49444936 23.28480317 24.03874712 O 39.37485711 31.29946918 26.36734975 N 39.01226416 28.72957440 25.26889137 C 38.26244508 26.47171553 24.92675310 C 37.70414037 26.49216784 26.21285018 C 37.07451494 25.35250898 26.70493556 C 38.18721666 25.31269664 24.14051358 H 37.77339825 27.39969904 26.80674161 H 36.64288199 25.37534380 27.70545440 H 38.61938600 25.30360678 23.14454586 O 39.53090841 27.11947751 22.19883263 N 40.55293249 29.93701594 22.31053958 N 40.72137028 29.31035369 21.17646065 C 41.32682408 29.93548141 20.08123629 C 41.46904726 29.19496844 18.89903900 C 42.06672824 29.78278417 17.78754203 C 42.52232759 31.10142643 17.84758919 C 42.37551994 31.83156328 19.03181788 C 41.78097329 31.26058890 20.15195742 H 40.38088918 28.32885791 21.11472772 H 41.11094317 28.16551483 18.85792097 H 42.17641585 29.20607402 16.86977738 H 42.98966495 31.55917316 16.97670117 H 42.72948644 32.86105097 19.08258722 H 41.65930075 31.81546815 21.08006407 O 40.72209767 31.74576071 24.57770890 N 38.90238953 27.64017421 24.43826787 C 41.03657000 33.07281041 25.10665551 C 39.87304389 30.98144462 25.30686267 C 39.63261433 29.68809423 24.61217318 C 39.96252893 29.25604242 23.27938011 C 39.46615278 27.88116987 23.18221921 C 42.21587770 32.96977768 26.06471089 C 41.30959188 33.94503892 23.89211160 H 40.14766658 33.42394222 25.64980187 H 42.47576510 33.96586559 26.44792330 H 41.97035142 32.33012984 26.92062715 H 43.09584082 32.55721728 25.55251315 H 41.52385466 34.97449427 24.20802501 H 42.17658201 33.57102572 23.32999632 H 40.44189110 33.96350892 23.22099453 NAME = C17H16N4O5S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H16N4O5S/c1-11-8-9-14(12(2)10-11)19-17(22)20(13(3)18-19)27(25,26)16-7-5-4-6-15(16)21(23)24/h4-10H,1-3H3 # SMILES : Cc1ccc(c(c1)C)n1nc(n(c1=O)S(=O)(=O)c1ccccc1N(=O)=O)C # Smarts: Unknown # Reference code: YICNUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.08829373 26.25507742 31.54497389 H 16.46512103 25.37157455 31.67716071 C 18.45790717 26.17029299 31.78964550 H 18.92216542 25.23675392 32.10230860 S 19.66469970 29.97761030 30.83413921 O 17.64056387 30.82655749 33.04680547 O 20.96089370 29.57627234 30.34640028 O 18.82581611 30.87657277 30.08762179 O 21.10352465 27.87812262 32.90205136 N 19.49678191 31.38871925 34.39209836 N 19.92166981 30.67885420 32.37173000 N 20.67942225 27.15230292 32.00299664 C 18.89632604 31.84715020 35.59884510 C 18.06669803 30.99758970 36.34969222 C 17.50989850 31.52299772 37.52333265 H 16.86335725 30.87636852 38.12036274 C 17.76665591 32.82188210 37.97120794 C 18.62559852 33.62614725 37.20859334 C 19.18120534 33.14495733 36.03014129 H 19.84722189 33.76527363 35.43214484 C 17.79684361 29.57572592 35.94541032 H 18.71890185 29.06888062 35.62719875 H 17.36731626 29.01242164 36.78196444 H 17.09800626 29.53135790 35.09786904 C 17.13353018 33.34753484 39.23190665 H 16.32573344 34.05789154 38.99990635 H 16.69966270 32.53845054 39.83209094 C 18.83393758 30.95647133 33.26175966 C 18.69785072 28.51833675 31.21187058 C 17.32727442 28.58551200 30.95335542 H 16.91001046 29.53029040 30.61453586 C 16.52381300 27.46076708 31.13112982 H 15.45454419 27.53042583 30.93817080 C 19.24962466 27.30416039 31.64115805 H 18.85592829 34.64033819 37.53747923 H 17.86310938 33.88145184 39.85571588 N 20.86893429 31.45370896 34.22134397 C 21.11787069 31.00696948 33.02446930 C 22.48823442 30.90597168 32.46781814 H 23.17823075 31.29870068 33.22164056 H 22.74930993 29.86506506 32.24164805 H 22.59176818 31.48280579 31.54012677 NAME = C10H11NO2S2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11NO2S2/c12-11(13)9-4-2-8(3-5-9)10-14-6-1-7-15-10/h2-5,10H,1,6-7H2 # SMILES : O=N(=O)c1ccc(cc1)C1SCCCS1 # Smarts: Unknown # Reference code: ROMLEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.50733220 23.18231252 20.06784343 C 17.15320617 22.86714538 22.75724012 H 16.69181523 23.71896763 22.26356819 S 15.69297862 21.02941234 26.58150858 C 15.80315612 20.77555341 28.38484665 H 14.76220580 20.61482795 28.69462249 C 16.42598794 21.93894042 29.15422343 H 15.85307526 22.85852905 28.96775569 H 16.34859709 21.71548174 30.23174674 C 17.46880666 21.30045809 26.21038782 C 17.01215255 22.64850886 24.12297309 H 16.42693797 23.34000988 24.72808395 H 19.10019085 20.18087785 21.96301205 H 18.84398577 19.78986305 24.42392168 O 18.73384999 21.37933871 19.91609410 N 18.06122036 22.19345422 20.55257032 C 18.37124380 20.65199683 23.95340582 C 18.52088123 20.85818930 22.58576531 C 17.90727709 21.96642397 22.00745841 S 18.21914746 22.71088815 27.11171376 C 17.89941885 22.17079161 28.82474527 H 18.49464608 21.26676026 29.03025860 H 18.31494899 22.97945731 29.44017824 H 18.01471803 20.38998226 26.49627400 C 17.61926548 21.53996932 24.73390536 NAME = C24H16OS2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C24H16OS2/c1-3-9-17(10-4-1)26-21-15-7-13-19-23(21)24-20(25-19)14-8-16-22(24)27-18-11-5-2-6-12-18/h1-16H # SMILES : c1ccc(cc1)Sc1cccc2c1c1c(cccc1o2)Sc1ccccc1 # Smarts: Unknown # Reference code: YIHFEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 16.37404506 24.12361461 31.48084653 C 15.78488709 25.32875603 32.63861765 C 15.65606409 24.89370342 33.96722812 C 15.14881731 25.75225834 34.93837739 H 15.16879377 23.92746746 29.03521405 H 15.96546048 23.88376357 34.23744901 H 15.05982517 25.40228251 35.96667069 O 18.56026106 27.80772939 28.61415759 C 16.02466274 25.36300320 27.67291239 C 16.90490498 26.43067831 27.52247381 C 17.68208380 26.75623939 28.62295540 H 15.38630553 25.06056799 26.84388153 H 16.98635225 26.99936197 26.59825109 S 19.13857619 25.16468236 32.94026784 C 17.68022411 26.07351435 29.86553175 C 16.70738519 25.04951088 30.00968999 C 18.70621745 26.74385082 30.66533635 C 14.78019466 27.05813667 34.60601736 C 14.92346134 27.49356831 33.28786213 C 15.41787922 26.63736315 32.30241594 H 14.39148171 27.73135749 35.36926584 H 14.64252118 28.51096471 33.01421000 H 15.51096021 26.98658128 31.27565946 H 17.82349601 27.44803460 34.23920479 H 20.54684616 24.26297128 35.24096504 C 19.34643558 26.59969124 31.92421201 C 20.28934489 27.56668391 32.30934116 C 20.63694212 28.63982736 31.49008122 C 20.08964150 28.76971840 30.21449055 C 19.16221754 27.81092802 29.84695108 C 19.19546237 25.81516073 34.59066030 C 19.94174799 25.11583839 35.54810418 C 19.91161187 25.51798196 36.88480348 C 19.15827478 26.62778407 37.26852704 C 18.42064667 27.32832780 36.30870831 C 18.42473839 26.92107881 34.97819765 H 20.78417285 27.45303953 33.27199583 H 21.37696476 29.35897524 31.83969688 H 20.36998538 29.56812799 29.53090467 H 20.49348464 24.96786589 37.62447831 H 19.14391197 26.94664817 38.31042436 H 17.81885356 28.18886847 36.60154354 NAME = C15H22Cl2O6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H22Cl2O6/c1-5-22-10-7-13(16)12(6-9(19-2)8-23-12)11(18)14(10,17)15(13,20-3)21-4/h9-10H,5-8H2,1-4H3/t9-,10-,12+,13+,14-/m1/s1 # SMILES : CCO[C@@H]1C[C@]2(C([C@]1(Cl)C(=O)[C@@]12OC[C@@H](C1)OC)(OC)OC)Cl # Smarts: Unknown # Reference code: YIPDEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.39268219 62.84371473 71.70761468 Cl 37.43936809 62.91613998 73.03556714 Cl 41.87976003 64.96049288 75.87298517 O 36.90686817 65.44793364 74.67626822 O 40.83436252 62.87084451 73.76436249 O 37.40040832 62.64772118 76.31325522 O 39.56039506 66.74262005 75.17408508 O 39.88589987 64.86690298 72.99770543 O 38.61987778 68.08534405 78.17231929 C 37.93222374 67.80113914 79.38061892 H 36.83761163 67.87309243 79.24604394 C 38.74228960 65.81075997 77.16835543 H 39.64354252 65.80377018 77.80006222 H 38.00846125 65.10320321 77.56830427 C 40.22228306 64.40982762 75.49696957 C 39.14361356 65.49836708 75.72400731 C 37.96117638 64.90385677 74.88415507 C 38.20787741 67.25778601 77.09015179 H 37.10559132 67.25682494 77.03449582 C 38.44666716 63.54748176 74.34329035 C 38.81548360 67.80585236 75.78917398 H 38.03732939 68.15944663 75.09769535 H 39.51492872 68.62327510 76.00929778 C 35.94563654 61.71766488 77.95828584 H 35.80053964 60.88943124 78.66420006 H 35.11163772 61.71835045 77.24547499 H 35.91710996 62.65923061 78.52187342 C 39.94733754 63.92400220 74.01729771 C 37.26701615 61.56335253 77.23404581 H 38.10855246 61.56243068 77.95244847 H 37.30740028 60.60803906 76.67738803 C 38.59103384 62.59821974 75.55188959 H 38.76613183 61.57303679 75.18421759 C 39.85107679 63.14589939 76.28835558 H 39.63896020 63.36534256 77.34054702 H 40.67930878 62.43373371 76.23815395 C 41.10190552 65.54954352 72.64356530 H 41.96672950 64.87413959 72.68046698 H 41.26584467 66.40330421 73.31193332 C 40.68790921 62.16797443 72.52024335 H 41.67168408 61.73701852 72.30404432 H 39.94413918 61.36379382 72.60666581 H 38.25415640 68.54927041 80.11360843 H 38.17144862 66.79619924 79.77193247 NAME = C21H16O4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H16O4/c1-12-13-7-3-5-9-15(13)19-17(11-25-21(19)23)14-8-4-6-10-16(14)18(12)20(22)24-2/h3-10H,11H2,1-2H3/b13-12?,17-14-,18-12+,18-16?,19-15+ # SMILES : COC(=O)C1=C(C)c2ccccc2C2=C(c3c1cccc3)COC2=O # Smarts: Unknown # Reference code: YIPYAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.35500301 34.67262765 35.64002039 C 30.01562025 33.39382180 35.20953434 C 30.89253820 32.68264443 34.38849092 C 32.08751560 33.26892496 33.97927956 C 32.44756561 34.55391453 34.40924184 C 33.66319654 35.20362164 33.83602466 C 34.73974497 35.50518358 34.59016396 C 34.85758511 35.24777796 36.05350118 C 34.09310038 35.97469512 36.99046486 C 33.03138264 36.88340648 36.54579120 C 31.94327823 36.57366186 35.80582093 C 31.09578236 37.78864855 35.68852774 C 33.53837883 35.54221427 32.37487760 H 29.67407376 35.23470846 36.27801925 H 29.06754940 32.95196131 35.51472851 H 30.63948194 31.67656574 34.05454632 H 32.75980405 32.72398713 33.31566198 H 32.64915422 36.17155727 32.22146675 H 34.41520452 36.06231009 31.97840931 H 33.37936062 34.63224022 31.77772089 C 34.34074021 35.80438004 38.36188365 H 33.74718841 36.36377885 39.08538754 O 31.74547907 38.82393360 36.34472971 O 30.02729067 37.94275957 35.14735271 C 32.96951791 38.33697138 36.90264591 H 33.81552798 38.89267261 36.46564960 H 32.96563958 38.51816655 37.98980707 O 36.24733786 37.36318889 34.47153257 O 36.57445001 35.60470893 33.07251176 C 35.83769918 34.36072238 36.51691236 C 35.90988391 36.27329302 34.05072920 C 37.70842374 36.30834981 32.51858083 H 36.43543881 33.81042764 35.78953725 H 37.38606886 37.24075087 32.03843664 H 38.14149695 35.62587282 31.78250456 H 38.43525404 36.54573728 33.30469820 C 36.05504904 34.17769011 37.88063176 C 35.30798206 34.90745379 38.80657286 H 36.81311653 33.47257489 38.22057853 H 35.47678791 34.77699827 39.87507463 NAME = C17H20N2O5:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H20N2O5/c1-4-23-16(20)11-19-15(17(21)24-5-2)10-14(18-19)12-6-8-13(22-3)9-7-12/h6-10H,4-5,11H2,1-3H3 # SMILES : CCOC(=O)c1cc(nn1CC(=O)OCC)c1ccc(cc1)OC # Smarts: Unknown # Reference code: YIRDUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.96352826 4.49581030 25.21375141 C 20.10126477 9.65636389 23.85822575 C 19.44785220 10.12146812 25.01866012 H 19.75592754 10.88417409 25.72275408 C 18.27812027 9.38037811 25.11361064 C 17.31943298 7.52051809 23.64155380 H 16.30509377 7.93156462 23.60166163 H 17.60797899 7.20362635 22.63154572 C 17.32943878 6.29818617 24.55724428 C 16.11424624 4.31312004 25.04922883 H 16.87997801 3.60949587 24.69187661 H 16.33111709 4.53082386 26.10366333 C 14.71238603 3.78387397 24.84360959 H 14.51141228 3.58913312 23.78251165 H 14.58908864 2.84123560 25.39310721 C 17.26613783 9.48789852 26.17407951 C 15.21887635 8.61272441 27.03379827 H 15.70969012 8.67661145 28.01360851 H 14.60373777 9.51601300 26.90905504 C 14.40706690 7.34476049 26.87532437 H 15.02934783 6.45765858 27.04744637 H 13.58852098 7.33538983 27.60704542 H 13.97083752 7.27199971 25.87071665 N 19.37013143 8.68422141 23.27203606 N 18.27537018 8.52971540 24.03245729 O 18.17849484 6.03041470 25.37453651 O 16.23677738 5.54608505 24.28779463 O 17.34097877 10.27212850 27.10088901 O 16.23891521 8.60898462 26.00255672 H 26.66141644 12.35701312 21.41432007 C 23.11997327 9.81362358 21.59962423 H 23.53631488 9.29773767 20.73506802 O 25.01087176 11.20144356 21.52531557 C 25.77173516 12.28518426 22.04770994 H 26.08082955 12.09861632 23.08870335 H 25.21301494 13.23360789 21.99826329 C 23.83340708 10.89171485 22.14653365 C 21.91461944 9.41845843 22.15629906 C 21.37635695 10.08264737 23.27545453 C 22.09948057 11.15623697 23.80865749 H 21.71266094 11.69773571 24.67186623 C 23.31555630 11.56509233 23.25958194 H 23.84356374 12.40510896 23.70539238 NAME = C25H20NOP:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C25H20NOP/c27-24-17-9-8-16-23(24)26-19-20-11-7-10-18-25(20)28(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-19,27H/b26-19+ # SMILES : Oc1ccccc1/N=C/c1ccccc1P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YIRGUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.46058237 52.43548014 48.36528768 H 30.13443956 52.83636245 47.06157568 H 27.81061173 52.09599363 47.55873280 C 30.16186146 58.37993057 52.18236966 C 29.60121938 57.58738603 51.18046130 C 29.92191160 56.23109148 51.09462436 C 30.14243037 53.30587952 50.44333414 C 30.59952863 53.28634423 49.11727586 C 27.99600792 52.44684611 49.68231999 C 28.83588948 52.86762378 50.71302372 H 29.91831750 59.43959156 52.25294873 H 28.91410996 58.02254066 50.45464551 H 29.47456477 55.63517243 50.30124111 H 26.98236089 52.11517451 49.90841735 H 28.47877040 52.85660123 51.74463225 H 33.93762751 50.97219427 56.24786766 P 31.15640468 53.81139504 51.90305528 O 32.31734526 52.03879475 54.53423430 N 32.64485379 54.68204823 54.02078976 C 32.26723125 55.90972834 54.03820778 C 30.80918002 55.62354351 51.99298054 C 31.37170185 56.43475213 53.02145739 C 31.03543912 57.79854658 53.09358069 C 32.85843502 53.74484441 51.20659138 C 33.49945358 54.83770130 50.60873051 C 34.79535780 54.70860610 50.10707765 C 35.46300000 53.48561649 50.19097186 C 34.82921665 52.39085573 50.78162957 C 33.53743068 52.52080111 51.29044197 C 33.29614429 52.71597645 55.17684814 C 33.48900231 54.10580922 54.96099138 C 34.52027415 54.76977884 55.64625941 C 35.33730397 54.08110831 56.53705106 C 35.12317686 52.71546240 56.75961866 C 34.10993479 52.03578032 56.08781938 H 31.85332672 52.66164708 53.91872076 H 32.57072467 56.60935856 54.83731552 H 31.47701587 58.40119923 53.88921925 H 32.98566933 55.79614723 50.53594884 H 35.28428650 55.56796927 49.64719625 H 36.47609436 53.38690160 49.80110192 H 35.34576381 51.43394170 50.85736258 H 33.05601119 51.66668019 51.76818850 H 31.61412923 53.61160954 48.88874045 H 34.70055927 55.82541112 55.44023726 H 36.14902630 54.59989206 57.04551477 H 35.76257220 52.17138088 57.45468224 NAME = C20H19ClN4OS:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H19ClN4OS/c1-12-8-7-9-13(2)17(12)22-20(27)23-19(26)16-14(3)24-25(18(16)21)15-10-5-4-6-11-15/h4-11H,1-3H3,(H2,22,23,26,27) # SMILES : S=C(Nc1c(C)cccc1C)NC(=O)c1c(C)nn(c1Cl)c1ccccc1 # Smarts: Unknown # Reference code: YIRPEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.00284937 47.90471889 37.67006208 N 37.31652421 48.31624102 36.40586351 C 39.11766412 48.75835306 37.64619141 C 38.07325350 48.15846440 38.41945315 C 38.57000258 48.84098471 36.36025805 C 38.05146143 47.80241665 39.86581898 H 37.08032550 47.35615293 40.10785308 H 38.85157226 47.09301630 40.11176312 H 38.21721304 48.68652893 40.49402268 C 36.33920727 48.19568440 35.37420291 C 35.04050599 48.63967410 35.63493025 H 34.81050448 49.07183224 36.60668885 C 34.06489297 48.50979665 34.64928600 H 33.05103215 48.85509110 34.84889696 C 34.38374633 47.94648220 33.41176627 H 33.61859777 47.85064693 32.64216055 C 35.68192998 47.49730387 33.16572910 H 35.93205813 47.04091610 32.20866815 C 36.66469675 47.61050787 34.14835591 H 37.66942163 47.23213591 33.97074343 S 43.49509769 50.79068781 36.23498551 O 40.69679352 49.00501281 39.38470688 N 43.05783808 50.05723387 38.79079277 N 41.32666569 49.70655461 37.28828830 C 42.63317023 50.16960250 37.52005924 C 44.35213669 50.46394452 39.24696472 C 45.39969730 49.52713998 39.23848336 C 46.64385868 49.93065328 39.73468165 H 47.47100605 49.21968156 39.73301896 C 46.83451451 51.22151198 40.22271829 H 47.81045853 51.51965846 40.60609401 C 45.78061185 52.13263840 40.22106880 H 45.93254942 53.14410623 40.59985736 C 44.51993018 51.77140498 39.73409804 C 45.19373865 48.14286365 38.68850736 H 44.95697286 48.18019942 37.61499047 H 46.09706183 47.53528084 38.81716631 H 44.36068188 47.62518605 39.18454751 C 43.38495227 52.75734905 39.70719814 H 42.49904263 52.37620530 40.23437532 H 43.68020398 53.70267587 40.17717471 H 43.07767601 52.97119459 38.67293149 C 40.42733632 49.16019846 38.18307274 H 42.36781807 49.64530718 39.44031445 H 41.04951763 49.81561421 36.31492220 NAME = C16H24N2O3S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C16H24N2O3S/c1-3-13(11-19)17-9-15-8-14(17)10-18(15)22(20,21)16-6-4-12(2)5-7-16/h4-7,13-15,19H,3,8-11H2,1-2H3/t13-,14+,15+/m1/s1 # SMILES : CC[C@@H](N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(cc1)C)CO # Smarts: Unknown # Reference code: YISGIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.49202850 28.03120693 32.96674437 C 31.66302604 26.91630191 31.21069353 C 30.14491623 27.11675599 30.98364399 C 29.60947958 26.81207878 33.26161692 C 29.40892169 24.80676385 31.78558231 C 29.41341832 24.34393008 30.31940880 C 29.48101455 22.82506606 30.15105940 H 28.56230964 22.33008358 30.49047435 H 30.32285914 22.39381002 30.71212587 C 28.19357409 24.26713609 32.56470591 H 28.11908540 23.17708157 32.45973181 H 28.32496215 24.47840491 33.64247053 N 31.82072741 27.47689848 32.57985939 N 29.33809202 26.27314958 31.89292536 O 26.98159592 24.83370343 32.08165489 H 29.83576919 27.00837245 29.94003188 H 30.15614749 26.09185855 33.88993019 H 28.67650262 27.08945749 33.77691279 H 32.25392227 27.46798989 30.46232900 H 31.97839905 25.86606053 31.19006117 H 30.32393673 24.41126274 32.28114267 H 28.51575368 24.73509822 29.81684995 H 30.27834947 24.78820335 29.80620993 H 27.22881307 25.75293963 31.85193550 H 32.10036320 33.81484927 29.70079002 H 32.07342827 32.94957496 32.17613382 H 32.18833187 30.89349151 33.56279131 C 29.92877997 28.49878635 31.61557218 C 32.56804540 32.05987073 31.78302511 C 32.62229813 30.91013413 32.56432590 H 30.58496525 28.74644985 33.78744402 H 30.52147620 29.29581326 31.15232087 H 28.87016222 28.77972867 31.65100110 O 34.29878710 27.41016885 32.52752095 S 33.22409309 28.25290469 33.00824499 H 33.36459402 33.16459670 28.63329740 H 34.26108501 30.96313584 29.04822077 C 33.26285571 29.76934876 32.06781251 C 33.85730358 29.78886779 30.80347566 C 33.79200910 30.94951642 30.03312151 C 33.14547257 32.09977267 30.50358756 C 33.09869757 33.35769480 29.67944916 H 33.80445899 34.10685458 30.06846361 O 33.07982435 28.60500852 34.40553865 H 34.38585864 28.90759286 30.44367225 NAME = C18H26O4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H26O4/c1-6-8-17(4)12(19)7-9-18(5)13(20)10-11-14(15(17)18)22-16(2,3)21-11/h6,11,14-15H,1,7-10H2,2-5H3/t11-,14+,15+,17+,18+/m1/s1 # SMILES : C=CC[C@@]1(C)C(=O)CC[C@@]2([C@H]1[C@H]1OC(O[C@@H]1CC2=O)(C)C)C # Smarts: Unknown # Reference code: YISZEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.49142717 20.48472647 27.72195615 C 19.75014173 19.59948447 28.72539939 H 20.27366195 18.62856427 28.74272983 H 18.74301928 19.40905533 28.33434285 O 19.42964172 19.30228862 31.14847885 C 19.76974290 20.20809081 30.10175272 H 19.11007165 21.09860831 30.13936347 C 19.12157728 20.49874470 33.26316133 H 18.60337929 21.29802997 32.72005734 H 19.65659503 20.94540501 34.11075974 H 18.37815625 19.79026994 33.64864382 C 20.79640714 18.59946261 32.99424395 H 20.06470291 17.81928303 33.23876593 C 20.10087990 19.78591323 32.33987910 H 19.89922776 23.11071914 27.86057526 C 22.84452550 21.24295637 27.56586019 H 23.19647350 20.30514441 28.02124939 H 22.70387319 21.02831600 26.49928482 H 23.97991389 20.50288567 29.98725615 H 26.34971492 20.41061548 29.63038170 O 21.07378413 20.76514622 31.89024253 C 21.17839096 20.61556106 30.47317993 H 21.85910242 19.77296906 30.23486975 C 23.96915821 21.34945574 30.68738796 H 23.55353551 20.97131409 31.63498447 H 21.54114675 18.17433136 32.31067956 H 21.29864765 18.91424125 33.91731791 O 24.09217063 24.32254961 29.10030727 C 21.60065299 21.86845874 29.72607355 H 20.85385251 22.63611662 29.98224341 C 23.68256853 23.17740827 29.02008748 C 23.87492099 22.36182581 27.75379615 H 24.89523917 21.94770184 27.79792619 H 23.87411850 23.06961986 26.91524493 C 21.46989529 21.61979341 28.17565055 C 20.92187133 22.90655047 27.51395665 H 21.53204456 23.78249806 27.76861110 H 20.89869571 22.79786896 26.42347108 C 22.98492754 22.47108272 30.19414417 C 22.72969739 23.47329582 31.32660511 H 22.09487707 24.29629275 30.97400574 H 23.66164649 23.92467473 31.68489384 H 22.22550714 22.97478176 32.16291140 C 25.38173283 21.80264464 30.90630772 H 25.53303498 22.63914793 31.59370803 C 26.44832415 21.24914232 30.32385896 H 27.45834952 21.60592832 30.52210021 NAME = C10H8ClNO2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H8ClNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)14-12-10/h1-5,13H,6H2 # SMILES : OCc1onc(c1)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: MEGZAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.44083474 17.86512125 32.02504926 H 19.72382353 18.12475707 32.91638738 C 21.20484416 16.19376455 31.95925731 C 19.73982958 16.48447921 31.85517922 H 19.37637821 16.22472452 30.84985234 H 19.19632894 15.84316052 32.57107799 Cl 29.31542428 17.08055094 31.80859048 N 22.95016743 14.84924765 32.37986542 C 24.84744221 16.30259785 31.97510397 C 25.34469709 17.53830337 31.53555731 H 24.65910204 18.32588134 31.22493510 C 26.71448112 17.78472815 31.48129227 H 27.09339185 18.74551115 31.13831970 C 27.60238623 16.78290534 31.87114563 C 27.13327998 15.54295737 32.31191279 H 27.83931347 14.77132255 32.61320165 C 25.76413575 15.30972318 32.36190560 H 25.38949124 14.34677151 32.70517625 C 23.40249218 16.04664965 32.03062101 C 22.32458570 16.94215552 31.74998317 H 22.35887427 17.97779441 31.43777734 NAME = C19H23ClN2O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H23ClN2O/c1-23-19-9-5-4-8-18(19)22-17-7-3-2-6-16(17)21-15-12-10-14(20)11-13-15/h4-5,8-13,16-17,21-22H,2-3,6-7H2,1H3/t16-,17-/m0/s1 # SMILES : COc1ccccc1N[C@H]1CCCC[C@@H]1Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: YONCIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 33.31065935 29.27831768 20.94520014 N 27.81588536 29.54099721 23.20668877 H 27.67323369 28.91546529 23.99423105 C 29.07440716 29.46042910 22.62990244 C 30.68126463 29.98794907 20.87440117 C 31.69052732 29.34936244 21.59037355 H 23.77089925 30.27225285 25.54533667 C 31.40475887 28.75874930 22.82297517 H 32.19244319 28.25556161 23.38117109 C 26.11331214 28.76277650 21.53858558 H 25.93227279 27.85891328 22.14494929 H 26.91570053 28.50596315 20.83233156 C 23.73423470 29.58118929 21.76853301 H 23.41495427 28.70957692 22.36519721 C 26.60240520 29.88128946 22.47746317 C 24.83408171 29.15261932 20.79238092 H 25.05293103 29.98456930 20.10152823 H 24.49401473 28.31478061 20.16649548 C 30.11358369 28.81441425 23.33138715 H 29.90057393 28.35495566 24.29836274 C 29.38501952 30.04069966 21.38435987 C 25.49676314 30.27963560 23.47324926 H 25.25952568 29.38105669 24.08326617 N 25.97939924 31.34089895 24.34031177 H 26.96342617 31.56684372 24.21906117 O 27.48342006 32.79098358 25.92947412 H 30.90418228 30.44267015 19.91060192 C 25.55919188 31.47879941 25.65321288 C 24.40001083 30.89313661 26.18096621 H 29.19580566 33.84689040 26.08563833 H 26.82343214 30.78019932 21.87543424 C 24.22705015 30.68880957 22.70300872 H 23.44254752 30.97677437 23.41580090 H 24.46309470 31.59809451 22.12644983 H 28.61685922 30.54276253 20.79908388 C 26.35266511 32.27922647 26.52084450 C 28.36335382 33.56209023 26.73687424 H 28.74829812 32.97661577 27.58723852 H 27.86972240 34.47123402 27.11579110 C 24.02924321 31.10127507 27.51404250 H 23.11969015 30.63578679 27.89271280 C 25.97988246 32.48323495 27.84455869 H 26.59578504 33.09713657 28.49887599 C 24.80944488 31.89473222 28.34603693 H 24.52377330 32.06363636 29.38324804 NAME = C7H9NO3:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C7H9NO3/c9-6-2-1-3-8-5(6)4-11-7(8)10/h1-2,5-6,9H,3-4H2/t5-,6-/m0/s1 # SMILES : O[C@H]1C=CCN2[C@H]1COC2=O # Smarts: Unknown # Reference code: DAGFOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.13528545 47.23557506 46.61194069 O 43.07013912 47.90943596 48.64148689 H 42.59815055 48.74566704 48.79245222 C 41.62438012 49.14736210 45.86556083 C 42.59399080 50.28134155 45.71926021 H 40.65116621 49.28490008 45.39110789 H 42.84251353 50.42515612 44.64705186 H 42.14786890 51.22902433 46.05560727 C 44.29046884 48.67431257 46.61559839 C 43.21083487 47.75755869 47.22140032 H 46.42873833 48.39257223 47.09789403 H 44.55447750 48.27151122 45.61702283 H 43.51666421 46.70939929 47.08413235 H 45.36539058 48.66572125 48.52108755 C 44.70681333 50.98013736 46.83695985 O 44.62058882 52.18027696 46.70416323 O 45.80329071 50.34586398 47.37628454 C 45.54588112 48.92410535 47.46890435 N 43.77487816 50.02422809 46.50670761 NAME = C12H13BrClNO:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H13BrClNO/c13-11-6-9(14)5-8(12(11)16)7-15-10-3-1-2-4-10/h5-7,10,16H,1-4H2/b15-7+ # SMILES : Clc1cc(/C=N/C2CCCC2)c(c(c1)Br)O # Smarts: Unknown # Reference code: RUDYEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.01748020 29.15925000 28.45068022 H 29.66499355 29.15925000 27.64494581 N 31.12912818 29.15925000 27.03097893 C 31.22001237 29.15925000 29.41936716 C 29.79797360 29.15925000 29.52924661 C 31.83640858 29.15925000 28.10661210 H 32.94022469 29.15925000 28.06352441 C 31.76692620 29.15925000 25.72665843 H 32.86674382 29.15925000 25.83749311 C 31.26319493 30.35919266 24.90049895 C 31.26319493 27.95930734 24.90049895 H 31.25041353 31.28764121 25.48506273 H 31.95780282 30.50769979 24.06051495 H 31.95780282 27.81080021 24.06051495 C 29.86811317 29.93688781 24.39222620 C 29.86811317 28.38161219 24.39222620 H 29.66385726 30.35242194 23.39769554 H 29.66385726 27.96607806 23.39769554 H 29.08521129 30.31842091 25.05982246 H 29.08521129 28.00007909 25.05982246 Br 27.35334137 29.15925000 31.00785355 Cl 32.42660074 29.15925000 33.25812365 C 29.24067787 29.15925000 30.82438125 C 30.04121171 29.15925000 31.95937111 H 29.58618552 29.15925000 32.94718812 C 31.43502264 29.15925000 31.82570455 C 32.02370669 29.15925000 30.57152154 H 33.10876878 29.15925000 30.47254779 NAME = C7H7NO2:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H/b8-5+ # SMILES : O/N=C/c1ccccc1O # Smarts: Unknown # Reference code: SALOXM04 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.16862603 29.78248458 24.02359884 C 12.21579977 29.79183436 22.96731850 O 11.18218253 28.92635167 22.93209330 H 11.24997656 28.34653168 23.74200004 O 12.23096912 27.15802068 26.32434090 N 12.13207442 27.97097437 25.18522000 C 13.08340910 28.84312123 25.12141875 H 13.84501193 28.87871203 25.91062835 H 11.46492546 26.56787328 26.23406741 C 12.34472448 30.72238040 21.92820101 C 13.39641316 31.63193573 21.92746110 C 14.34292209 31.63558742 22.96075418 C 14.22220520 30.71674388 23.99378271 H 13.48135492 32.34870111 21.11058530 H 15.16407801 32.35043359 22.95444379 H 14.95054420 30.70564582 24.80634272 NAME = C8H6BrNO2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H6BrNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H/b6-5+ # SMILES : O=N(=O)/C=C/c1ccccc1Br # Smarts: Unknown # Reference code: OCENUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.91387450 28.07234240 27.44008913 N 16.29237620 27.89597756 28.60097802 C 15.70248487 30.17905713 29.19051480 H 15.42854338 30.28359758 28.13911211 C 16.18903058 28.98555794 29.56308466 C 15.51646032 31.21848066 31.45962147 H 15.62490134 30.22924356 31.90315268 H 16.56026310 28.69321695 30.54043306 Br 15.35176402 32.93181796 27.63654165 C 15.34013356 32.63154760 29.51872892 H 15.02661949 34.72628409 29.89369901 C 15.16307872 33.74347567 30.34023473 C 15.16484616 33.58706360 31.72463987 H 15.02204430 34.45837429 32.36303556 C 15.34148293 32.31895684 32.28559547 H 15.33160413 32.19025770 33.36699869 C 15.52755899 31.33691276 30.05247115 NAME = C15H9BrCl2O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C15H9BrCl2O/c16-14(9-10-1-5-12(17)6-2-10)15(19)11-3-7-13(18)8-4-11/h1-9H/b14-9- # SMILES : Clc1ccc(cc1)/C=C(/C(=O)c1ccc(cc1)Cl)\Br # Smarts: Unknown # Reference code: RUFHUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.68428094 17.86258668 14.02586350 H 9.81156908 18.00827192 12.95231800 C 10.10186671 16.66881501 14.59772786 H 10.55084857 15.88498498 13.99085353 C 9.93668562 16.48360437 15.97204120 C 9.36041251 17.48107816 16.76198508 C 8.94874027 18.67313255 16.17843652 H 8.50202658 19.43978475 16.80509959 H 8.50566079 23.18042146 8.85324816 Cl 6.92271684 21.16376626 7.60127626 C 6.91736345 20.93772861 11.59872177 H 6.45073503 20.31471636 12.36104203 C 6.64891354 20.68256728 10.25580339 H 5.98844707 19.86810257 9.96442727 C 7.23469514 21.48934018 9.27953387 C 8.06230879 22.55987527 9.62976540 C 8.29977218 22.81996656 10.97429345 H 8.91934896 23.66584190 11.26973003 C 7.74801752 22.00447520 11.97365838 C 7.99067725 22.38507169 13.40468598 C 8.17958865 21.29515598 14.41351336 C 8.70250177 20.09089155 14.07036549 H 8.88838658 20.01251598 12.99531235 O 8.04440180 23.56615283 13.72442672 Br 7.79170550 21.85840846 16.18604341 H 9.23672547 17.32019745 17.83134214 Cl 10.45144459 14.99678931 16.70557755 NAME = C6H10N2O3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H10N2O3/c7-6(11)8-3-1-2-4(8)5(9)10/h4H,1-3H2,(H2,7,11)(H,9,10)/t4-/m0/s1 # SMILES : NC(=O)N1CCC[C@H]1C(=O)O # Smarts: Unknown # Reference code: DAVHUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.81760233 7.50064073 19.67634302 N 22.87662508 7.31219968 20.64610967 N 21.86030120 5.45207523 19.66289097 H 21.16090031 5.17088953 18.98544758 H 22.76797432 5.01775173 19.53871333 C 23.24822167 9.62746756 19.87126203 C 22.88572688 8.70759479 21.04160312 H 21.90090477 9.01182385 21.41611759 H 25.64311368 8.05949810 20.92328811 C 24.06738976 6.57597597 21.07502112 H 24.56801639 6.08604611 20.22445252 C 21.79644380 6.80970845 19.95800784 C 23.97483298 8.74746777 22.13612148 H 24.43310282 9.73756550 22.24095440 H 23.51347213 8.48638149 23.09849857 C 24.96454474 7.66154118 21.68912647 H 23.79986232 5.79876715 21.81129923 O 22.79764235 10.89164645 20.09589197 H 23.08814777 11.42280377 19.32914232 H 25.57542711 7.27696145 22.51429883 NAME = C13H11ClOS2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H11ClOS2/c1-10-4-6-12(7-5-10)17(15)13(14)9-11-3-2-8-16-11/h2-9H,1H3/b13-9+/t17-/m0/s1 # SMILES : Cc1ccc(cc1)[S@](=O)/C(=C/c1cccs1)/Cl # Smarts: Unknown # Reference code: RUGJIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.89839911 58.23391851 56.76814935 O 58.90098852 60.33489890 55.52077142 S 60.53002920 58.49336633 50.14085549 C 61.43269321 58.89386421 48.74034663 C 60.81596202 58.51004723 55.85231977 C 59.90658942 57.83423081 56.65765729 C 60.31104333 56.66269770 57.30055071 C 61.61154622 56.16537425 57.15460506 C 62.51032271 56.87679393 56.34126784 C 62.12332459 58.04580120 55.69432986 C 62.04912242 54.90886072 57.85838376 H 61.25455755 58.35372868 47.81584239 H 59.59946315 56.12491177 57.92910852 H 63.52929964 56.50663481 56.21599327 H 62.82996876 58.58585003 55.06208455 H 62.81431047 55.12610122 58.61812352 H 62.49028570 54.18964440 57.15416237 H 61.20836676 54.41744010 58.36239790 S 60.29515957 60.06041377 55.06502910 C 60.25888433 59.42407521 53.37017028 C 61.10448746 59.98660039 52.47682170 C 61.34331097 59.70938753 51.08891474 C 62.27455255 60.37993985 50.30137015 C 62.32582882 59.91733316 48.97000148 H 61.72226722 60.79195246 52.88601647 H 62.89525714 61.18288709 50.69508337 H 62.98914595 60.31815115 48.20715483 NAME = C15H16IN3O5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H16IN3O5/c1-23-14(21)11-13(15(22)24-2)19(18-17-11)12(10(16)8-20)9-6-4-3-5-7-9/h3-7,10,12,20H,8H2,1-2H3/t10-,12+/m1/s1 # SMILES : OC[C@H]([C@@H](n1nnc(c1C(=O)OC)C(=O)OC)c1ccccc1)I # Smarts: Unknown # Reference code: ZAQXOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.25049203 11.65321316 22.46823345 C 13.41041546 5.96686264 25.24228111 H 13.26840078 5.43719151 26.18401553 C 13.01699574 7.29972539 25.13610924 H 12.58722866 7.80787859 25.99859355 C 12.76772562 9.43751770 23.76222411 C 11.27916790 9.73907892 24.02468385 H 10.98177659 9.43635600 25.03451153 C 10.90503636 11.19921013 23.76877476 H 9.83450596 11.34407301 23.98618050 H 10.70029887 11.15592320 21.83599045 H 11.46957464 11.83402939 24.46823572 C 15.46836237 10.86907853 20.76573883 H 15.63095265 9.89637977 20.29412720 H 16.38128215 11.47480648 20.73021019 H 14.65378259 11.41278964 20.27214871 O 15.11725332 10.57385967 22.13652518 N 13.56710959 10.33611298 24.62575039 N 13.36540223 10.33140197 25.96831834 N 14.14794040 11.23031829 26.49647733 C 13.78132006 7.33366664 22.84587884 H 13.92640575 7.87253598 21.90923919 C 14.17286826 5.99936556 22.95172182 H 14.62453391 5.49724061 22.09644286 C 13.98603848 5.31239925 24.15121722 H 14.29129301 4.26980503 24.23800653 C 13.19518347 7.99176299 23.93161824 H 12.99820675 9.74778440 22.73853836 C 14.48721163 11.27964418 24.28470982 C 14.86964723 11.66650317 22.90287474 O 16.87021056 13.02098504 25.01770646 O 15.70131117 13.50604265 26.90986505 O 14.94245380 12.81166832 22.52256732 C 14.85631688 11.84166423 25.50421637 C 15.92009432 12.84186065 25.75425213 C 16.71990603 14.46657853 27.25459811 H 16.39804421 14.89843002 28.20572906 H 16.79580135 15.24154760 26.48194196 H 17.69362250 13.97290380 27.36296755 NAME = C22H22O2S3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H22O2S3/c1-22(2)14-23-21(24-15-22)19-13-18(8-7-16-5-3-11-25-16)27-20(19)10-9-17-6-4-12-26-17/h3-13,21H,14-15H2,1-2H3/b8-7+,10-9+ # SMILES : CC1(C)COC(OC1)c1cc(sc1/C=C/c1cccs1)/C=C/c1cccs1 # Smarts: Unknown # Reference code: DEFMOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 64.43150539 69.86380924 59.97864150 C 62.70909687 68.83255543 58.54853533 C 64.08694753 68.69765997 59.22603117 H 64.08837050 67.81526403 59.89683433 H 64.88701200 68.56709005 58.48486142 C 62.74823955 69.91697407 57.46213477 H 63.47009115 69.65512327 56.67537819 H 63.03721738 70.88759055 57.88203822 H 61.76242017 70.03033090 56.98910216 C 62.29919495 67.48182303 57.95376217 H 61.30492758 67.54300035 57.48862028 H 62.26454244 66.69333342 58.71959997 H 63.00705512 67.16364662 57.17491391 C 61.72339595 69.22587868 59.66581945 H 60.73861316 69.49139484 59.25843398 H 61.59213857 68.37469130 60.36448230 S 59.44926541 69.56692323 64.57354183 C 63.45391440 70.12599072 60.96647620 H 63.36862633 69.22316328 61.61604549 C 61.45950286 71.51825389 64.68384394 C 58.31109979 69.51935902 65.86221509 H 57.51948390 68.77744875 65.85427424 H 65.60834520 71.95774932 60.56652237 C 60.30262316 70.91483375 65.27963688 C 63.20863215 71.74622287 62.91845492 C 62.05948366 71.14449123 63.52082345 H 61.63320670 70.31191421 62.95572174 C 59.68986827 71.28340525 66.47166087 C 58.56362247 70.49295991 66.80011024 H 57.95818547 70.63258172 67.69295198 C 63.87175585 71.33035434 61.76006101 S 63.98524168 73.16220886 63.57602128 H 67.07395744 77.40842149 64.76167784 C 67.48992532 76.18249337 63.01461850 C 65.18852948 73.18965522 62.31454939 H 61.87144872 72.35925433 65.24988525 C 64.97433160 72.13907336 61.43061168 H 60.05738161 72.10649962 67.08191651 C 66.44712445 75.20006955 63.09423270 H 65.77660212 75.32512551 63.95004581 C 66.22822768 74.16894922 62.23405164 H 66.89695051 74.04199088 61.37714253 S 68.69352773 76.21264466 61.75242224 C 67.70966011 77.23542907 63.89510288 C 69.45510671 77.60668854 62.41189984 C 68.82157775 78.04026629 63.55290194 H 69.14674779 78.90779681 64.12287965 H 70.32639951 78.02710597 61.92075760 NAME = C21H17ClO3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C21H17ClO3/c1-25-19(23)14-21(17-5-3-2-4-6-17)12-11-16(20(21)24)13-15-7-9-18(22)10-8-15/h2-13H,14H2,1H3/b16-13+/t21-/m1/s1 # SMILES : COC(=O)C[C@]1(C=C/C(=C\c2ccc(cc2)Cl)/C1=O)c1ccccc1 # Smarts: Unknown # Reference code: ZATGUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.72301062 29.22890091 37.45105761 C 34.52851261 30.38828660 39.61321392 C 34.97077732 30.88373907 40.99058807 C 34.02767825 31.14762407 41.99620462 H 32.96643806 30.99992720 41.80348015 C 33.49895063 29.23527835 39.75139485 H 33.88491205 28.46729418 40.43160454 H 32.57056151 29.63987919 40.17989254 C 33.13679213 28.62064349 38.41612415 C 32.99146341 26.59926529 37.20222443 H 33.59175123 26.98926892 36.37106365 H 31.92855077 26.73615678 36.96814801 H 33.21429586 25.54358462 37.37876041 C 35.19862365 33.38156823 35.63485353 C 35.07228894 34.67530807 33.56103616 H 34.50397969 35.28593860 32.86193188 C 34.48527297 34.18811621 34.72228518 H 33.44063636 34.42199691 34.92995905 O 32.90014519 32.19203476 39.15297470 C 33.90545760 31.59458226 38.82651243 C 34.78766412 31.86729331 37.64993116 C 34.50243718 32.89994138 36.81219853 H 33.57756375 33.43097915 37.06073201 C 34.43002320 31.62721438 43.24135705 H 33.68002312 31.82884334 44.00630682 C 35.67354391 30.00525504 38.71086777 H 36.29271117 29.12819555 38.89671922 C 35.80241216 30.82846403 37.64807994 H 36.54276186 30.69172586 36.86374994 Cl 37.16320200 34.98495495 31.85605439 C 36.55547306 33.11968870 35.34822057 H 37.16262059 32.55698948 36.05401587 C 37.15899532 33.60947283 34.19666034 H 38.20949311 33.41006581 33.99280801 C 36.41102781 34.37740129 33.30037793 C 35.78142412 31.85358232 43.50908757 H 36.09385975 32.22548779 44.48470032 C 36.72588941 31.60576640 42.51399780 H 37.78397898 31.78554579 42.70521240 C 36.32228727 31.13065260 41.26529854 H 37.06920254 30.95726319 40.49094957 NAME = C20H17BrN2O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H17BrN2O/c1-20(2)11-15(12-4-6-13(21)7-5-12)18-19(20)23-17-10-14(24-3)8-9-16(17)22-18/h4-11H,1-3H3 # SMILES : COc1ccc2c(c1)nc1c(n2)C(=CC1(C)C)c1ccc(cc1)Br # Smarts: Unknown # Reference code: ZEBZAH01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.38322330 25.77750000 24.02447638 C 12.68279022 25.77750000 23.61271819 C 13.16312310 25.77750000 22.22251899 C 14.53774612 25.77750000 21.92329111 C 14.99183257 25.77750000 20.60464777 C 14.06822718 25.77750000 19.56408048 C 12.69661757 25.77750000 19.82447548 C 12.25815611 25.77750000 21.14315778 H 10.51464989 25.77750000 23.36724408 H 11.98114399 25.77750000 19.00432593 H 11.18445706 25.77750000 21.32770342 N 13.07149519 25.77750000 27.21097343 C 12.65202362 25.77750000 25.97147946 C 13.51797742 25.77750000 24.83031355 C 11.20735126 25.77750000 25.52410058 C 10.47341729 24.50988072 26.01085968 C 10.47341729 27.04511928 26.01085968 H 9.44531526 24.48838116 25.62405680 H 9.44531526 27.06661884 25.62405680 H 10.43414866 24.49639333 27.10771845 H 10.43414866 27.05860667 27.10771845 H 10.98867754 23.60210947 25.67171298 H 10.98867754 27.95289053 25.67171298 H 15.25446838 25.77750000 22.74215896 H 16.05947860 25.77750000 20.39255239 O 16.98232799 25.77750000 30.05158705 N 14.83436761 25.77750000 24.94530691 C 15.30870708 25.77750000 26.22453360 C 16.70905215 25.77750000 26.44619129 C 17.21804187 25.77750000 27.72152019 C 16.34900848 25.77750000 28.84544562 C 14.97409482 25.77750000 28.66909506 C 14.43568316 25.77750000 27.36351525 C 16.17089171 25.77750000 31.22426079 H 17.36436724 25.77750000 25.57567943 H 18.29188910 25.77750000 27.90441764 H 14.27123411 25.77750000 29.49909932 H 16.86767698 25.77750000 32.06777173 H 15.53608423 24.87901168 31.27229193 H 15.53608423 26.67598832 31.27229193 NAME = C7H4O3:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C7H4O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H # SMILES : O=c1oc2c(o1)cccc2 # Smarts: Unknown # Reference code: HIRSUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.09312273 17.34899983 13.57131438 C 12.88108617 16.14288675 13.93623631 H 12.35830646 15.19364443 13.82959988 O 12.45967124 19.81329697 13.85027006 C 12.88629625 18.50195508 13.93729632 C 14.97423059 17.33708328 14.36310718 H 16.03994410 17.34899983 14.58075661 C 14.25198066 16.14288675 14.21583468 H 14.77476037 15.19364443 14.32247111 O 13.56653341 21.81049244 14.07603550 O 14.67339559 19.81329697 14.30180093 C 13.56653341 20.61894097 14.07603549 C 14.24677058 18.50195508 14.21477467 NAME = C23H14F6OS:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H14F6OS/c1-11-17(13-7-3-5-9-15(13)30-11)19-20(22(26,27)23(28,29)21(19,24)25)18-12(2)31-16-10-6-4-8-14(16)18/h3-10H,1-2H3 # SMILES : Cc1oc2c(c1C1=C(c3c(C)sc4c3cccc4)C(C(C1(F)F)(F)F)(F)F)cccc2 # Smarts: Unknown # Reference code: DENHAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.69076110 24.34509744 25.57162603 C 10.19995657 27.66941364 26.14404937 H 9.41773623 28.38023219 26.40826368 C 9.91484889 26.31663866 25.99894198 H 8.89477137 25.96311686 26.14518891 F 14.40572438 25.80164049 23.32534731 F 15.50024012 27.64486890 22.85867966 F 17.48896110 25.90417206 22.82747181 C 15.37729750 26.63964515 23.79181236 F 18.22741968 27.62991719 24.65224975 F 18.19160634 25.80877030 25.88741032 O 15.96542021 27.89233731 29.51848263 F 16.50378388 24.59730183 24.29849491 C 16.73706150 25.89508937 23.94993727 C 16.38498776 27.65574805 27.30034902 C 15.10930234 27.21980414 25.16222182 C 13.83351897 27.86286385 25.49593412 C 17.39499799 28.53648614 27.85964838 C 12.23946702 25.82630424 25.47747510 H 13.01433764 25.10482267 25.22429346 C 12.55657969 27.19215917 25.60218058 C 15.56092708 27.30335206 28.34708169 C 14.38762467 26.40900174 28.45586291 H 14.36859124 25.68924547 27.63101853 H 13.44563721 26.97649013 28.42123881 H 14.41824763 25.86154536 29.40628152 C 16.23865489 27.20670124 25.92460968 C 17.07268483 28.65191033 29.22367444 C 11.51788133 28.09374396 25.95011222 C 17.40485757 26.63768124 25.14856653 S 12.12670412 29.71311501 26.11541852 C 18.48818171 29.26563699 27.36720037 H 18.77093335 29.21424751 26.31848364 C 14.84166083 30.23703071 25.75321444 H 15.67491567 29.91556673 25.11701359 H 15.24265273 30.39343628 26.76578977 H 14.48294180 31.20573083 25.38330493 C 13.75152357 29.21640502 25.75398094 C 19.20980196 30.05717565 28.25797309 H 20.06440362 30.62533224 27.89194503 C 17.77427291 29.43486234 30.12775662 H 17.48344598 29.49115501 31.17518614 C 18.86340256 30.14194950 29.61718303 H 19.45184990 30.77130695 30.28367030 NAME = C16H25NO:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H25NO/c1-17(2)13-15(14-9-5-3-6-10-14)16(18)11-7-4-8-12-16/h3,5-6,9-10,15,18H,4,7-8,11-13H2,1-2H3/t15-/m1/s1 # SMILES : CN(C[C@@H](C1(O)CCCCC1)c1ccccc1)C # Smarts: Unknown # Reference code: ZEKQOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.14717916 38.07713271 33.00072896 C 31.01363971 36.46317664 31.88686479 H 30.53229402 36.76783646 30.95719889 H 28.54575586 37.41507665 34.54271489 C 31.39817196 36.83864914 34.26470267 C 32.23899276 35.71574262 34.26411792 H 32.72318008 35.41901549 35.19585334 C 32.45875620 34.97140858 33.10573724 H 33.11484870 34.10127483 33.13794301 C 31.84278487 35.34128513 31.90936884 H 32.01178957 34.76335927 31.00094363 O 29.90453029 37.88762888 37.60624148 C 31.17973929 37.60847733 35.55298402 H 31.94803990 37.25158389 36.25765205 C 29.82567627 37.30100655 36.29707449 C 27.15104538 35.98613307 36.52848235 H 26.23539387 35.76633321 37.09783354 H 27.04410802 35.47414213 35.55575879 C 31.41570881 39.11582426 35.31809360 C 27.28184664 37.49483535 36.29672101 H 27.27565163 38.01445658 37.26689001 H 26.42050946 37.87283704 35.72557783 C 29.67123324 35.78709475 36.51377653 H 29.67991112 35.28392520 35.53475522 H 30.54835273 35.42402078 37.07120483 C 28.58038076 37.84140080 35.55807126 H 28.65939996 38.93385719 35.44495393 C 28.37993659 35.43562288 37.25957758 H 28.30391795 34.34349052 37.37020158 H 28.42353300 35.85676714 38.27523299 H 32.86287788 38.75277649 37.54704701 H 30.27289039 38.79610124 37.45977267 H 32.36585632 39.24932182 34.76032952 H 30.62254384 39.51583739 34.67251480 N 31.41569012 39.92130394 36.55288534 C 31.09937452 41.31999112 36.27921275 H 31.84483441 41.80888846 35.61774688 H 31.06221739 41.88018201 37.22253388 H 30.11432034 41.38928068 35.79997307 C 32.67463874 39.80102434 37.28755481 H 32.60964845 40.37111022 38.22297924 H 33.53874232 40.17993876 36.70373684 NAME = C26H18O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C26H18O/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)26-21-15-7-9-17-23(21)27-24-18-10-8-16-22(24)26/h1-18H # SMILES : [CH]1C=C[C](C=C1)C(=C1c2ccccc2Oc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: ZEKSIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.29075333 32.34390050 33.87219691 C 26.41191368 31.37356282 32.28695264 C 27.05941015 30.45982932 31.46183084 H 26.52829352 29.56934556 31.12775528 C 28.38188809 30.68065046 31.06770309 H 28.89686546 29.96251883 30.43025261 C 29.03502479 31.83936147 31.47183003 H 30.05444092 32.06311365 31.16079076 C 28.36745870 32.75915988 32.28047378 O 29.07986795 33.89409517 32.60620263 C 24.18975398 34.40873044 36.40855900 H 23.33002794 33.93813282 35.93233510 C 23.99284627 35.25596408 37.49832626 H 22.98108648 35.44523143 37.85765607 C 25.08351690 35.85347175 38.13185234 H 24.93001114 36.51016958 38.98797382 C 26.37463555 35.59019119 37.66840102 H 27.23615951 36.03524985 38.16655983 C 26.57033910 34.75416426 36.57260757 H 27.58036553 34.55227195 36.21725341 C 25.47970249 34.16157308 35.91073544 C 25.70860103 33.22579754 34.77466584 C 25.08510526 31.88436085 34.97745294 C 25.74747432 30.90728629 35.73293430 H 26.73391777 31.13046962 36.13960173 C 25.16340081 29.65987214 35.95030670 H 25.69858747 28.90593891 36.52785145 C 23.89779770 29.37657049 35.43326474 H 23.44056894 28.40258702 35.60660063 C 23.22056036 30.34848890 34.69503517 C 23.81103515 31.59215144 34.46715042 C 26.51293747 33.52352100 33.70902244 C 27.05545576 32.53665049 32.74912836 H 25.38552953 31.18089376 32.58306522 C 28.34417467 35.00463329 32.95080354 C 28.95441219 36.24613973 32.76837588 H 29.97424423 36.28131967 32.38795882 C 28.23608770 37.40277552 33.05210718 C 26.90951109 37.31248541 33.48996337 C 26.32527577 36.06747725 33.68875996 H 25.29656218 36.00154354 34.03771909 C 27.04408581 34.88016727 33.46452686 H 28.70208837 38.37696134 32.90675935 H 26.33213762 38.21671478 33.67817002 NAME = C9H8N4O2S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H8N4O2S/c10-9-12-11-8(16-9)5-6-2-1-3-7(4-6)13(14)15/h1-4H,5H2,(H2,10,12) # SMILES : Nc1nnc(s1)Cc1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: RUJPOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.89649906 35.94064727 34.31343878 N 36.94505044 36.40748377 33.17399469 C 38.27436151 37.62896713 31.48170769 H 37.41686022 37.53983179 30.81726550 C 38.19610724 37.08856653 32.76409612 H 38.61453958 38.74782324 29.15519585 S 40.68178713 36.64040878 28.27341057 N 43.04223856 36.05424067 26.99078096 H 42.55932654 35.34586620 26.45166978 H 43.85390467 36.45173346 26.52652813 C 42.27499507 36.98959405 27.63899169 C 39.25054880 37.16490569 33.66851621 H 39.14240289 36.72851096 34.65833741 C 40.42020001 37.80597550 33.26200732 N 42.69875126 38.20399407 27.90593920 N 41.79750562 38.92582472 28.62515287 C 40.69387257 38.28658044 28.89463003 C 39.56653340 38.86709703 29.69106863 H 39.76904346 39.94580631 29.75955209 C 39.44623291 38.27029553 31.08079026 H 41.26148776 37.87995853 33.95002336 C 40.51886794 38.35016777 31.98215211 H 41.44128403 38.84151106 31.66961338 NAME = C21H20N2O4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H20N2O4/c24-18(15-8-3-1-4-9-15)23-19(16-10-5-2-6-11-16)26-20(25)21(23)14-17-12-7-13-22(17)27-21/h1-6,8-11,17,19H,7,12-14H2/t17-,19-,21-/m1/s1 # SMILES : O=C(N1[C@H](OC(=O)[C@@]21C[C@@H]1N(O2)CCC1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ZELTUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.69979497 26.40295585 35.08603187 C 33.35089228 25.66714771 36.86197382 N 30.68622982 25.37197137 35.37317999 C 29.61995718 25.75786831 36.17445509 C 28.69441988 24.70718369 36.69948519 C 29.17177629 23.60581967 37.42168672 C 28.27072712 22.70714808 37.99426378 C 26.89728914 22.88757895 37.82884927 C 26.41930969 23.98681150 37.10892337 C 27.31285590 24.90480079 36.56372952 C 30.89102633 24.18589696 34.58440638 C 31.95696376 24.66368354 33.58121376 O 32.36612796 24.06847074 32.61589320 C 29.69657604 23.51377069 33.90290030 C 29.65962099 22.07204126 34.46062917 N 30.98142136 21.84798417 35.09307449 O 31.51167286 23.13842698 35.41866378 C 29.56026087 20.97808498 33.39409992 C 31.00168484 20.86920633 32.86677303 C 31.84751191 21.10376524 34.12506481 H 33.23432795 24.63520836 36.52959807 H 30.24368843 23.45407937 37.53091791 H 28.64778328 21.85910082 38.56522793 H 26.19656019 22.17669186 38.26662915 H 25.34672775 24.13427379 36.98425649 H 26.95127179 25.78392041 36.03083148 H 29.86951972 23.50926129 32.81997108 H 28.76475205 24.04957460 34.10288772 H 28.87566736 21.99219939 35.22380506 H 28.82638763 21.22711296 32.61727300 H 29.24113068 20.03415002 33.85922668 H 31.20510700 19.89998131 32.39561936 H 31.20569176 21.65131753 32.12378802 H 32.76170260 21.67676929 33.93790838 H 32.12883110 20.15594041 34.60591533 C 32.63162061 26.69365557 36.23773388 C 32.77250517 28.00921489 36.68286377 O 29.47145140 26.94195809 36.46720316 H 31.20063568 27.32705293 34.76530679 H 32.19112070 28.80035012 36.20815928 C 34.21190968 25.96495401 37.91576576 H 34.77247052 25.16439150 38.39821720 C 34.35574321 27.28375858 38.35583221 C 33.63352474 28.30589046 37.73997866 H 35.02811574 27.51219377 39.18275218 H 33.73530483 29.33435420 38.08548154 NAME = C16H18O6S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H18O6S2/c1-13-3-7-15(8-4-13)23(17,18)21-11-12-22-24(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3 # SMILES : Cc1ccc(cc1)S(OCCOS(c1ccc(cc1)C)([O])[O])([O])[O] # Smarts: Unknown # Reference code: DETZOR01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.69943562 50.45728559 39.41980312 H 16.22078548 49.22868488 40.60671066 H 17.88391200 49.82462505 40.58458358 C 17.40695661 48.46136554 38.97738680 C 18.00988853 47.27819415 39.43816237 H 18.21422337 47.16002891 40.50331532 C 18.34605430 46.25174419 38.56377652 H 18.80365283 45.33321698 38.92820565 C 18.07899924 46.40484576 37.19897108 C 17.48181171 47.56769423 36.71298364 H 17.27009412 47.66028521 35.64907917 C 17.14965924 48.58629059 37.60687292 H 16.67732096 49.49419110 37.22968460 C 20.67737841 46.37253358 35.26348832 H 20.37089677 46.28593887 34.21271965 H 20.28933375 47.31757495 35.67853951 O 17.98435373 45.41090516 34.76928879 O 18.32917551 43.82730691 36.70523797 O 20.15160578 45.25367224 36.01597232 S 18.53068647 45.10390248 36.07313659 C 25.81928045 49.55385470 30.72141211 H 26.15485841 50.45730006 31.24398563 H 26.63263261 49.22938084 30.05591996 H 24.96949089 49.82509659 30.07997426 C 24.84514839 47.27791264 31.22523693 H 24.64051025 47.15986911 30.16012881 C 25.44796134 48.46113109 31.68604093 C 24.50934542 46.25129350 32.09956768 H 24.05173853 45.33277430 31.73512804 C 24.77668251 46.40425122 33.46433532 C 25.37395546 47.56705436 33.95032076 H 25.58595356 47.65951537 35.01418118 C 25.70573983 48.58581862 33.05648700 H 26.17809186 49.49371229 33.43367397 C 22.17856670 46.37227781 35.40040395 H 22.48501240 46.28518619 36.45113940 H 22.56688858 47.31736458 34.98572242 O 24.87142158 45.41020509 35.89398130 O 24.52603519 43.82672534 33.95803966 O 22.70400385 45.25353303 34.64751021 S 24.32489132 45.10335427 34.59018503 NAME = C14H26N4O2(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H26N4O2/c1-7-9(3)17-11-12(16(6)13(17)19)18(10(4)8-2)14(20)15(11)5/h9-12H,7-8H2,1-6H3/t9-,10-,11-,12-/m0/s1 # SMILES : CC[C@@H](N1C(=O)N([C@@H]2[C@H]1N(C)C(=O)N2[C@H](CC)C)C)C # Smarts: Unknown # Reference code: ZERBUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.59480001 20.50758655 22.57246337 C 25.22904500 20.34870705 23.96927666 H 24.14936859 20.12548801 24.05765678 C 25.63218027 21.72200541 24.58713569 C 25.86227612 21.83757749 22.25461563 C 26.99337836 17.20768187 24.09529255 H 27.29247333 17.63020148 23.12747044 H 26.76641252 16.14261625 23.95237929 C 25.77233554 17.94243618 24.65830966 H 24.93889793 17.82742779 23.94559097 C 25.18997552 19.57344375 21.54969556 H 25.36283607 20.05398281 20.57972694 H 24.11889780 19.31858791 21.63664929 H 25.77527969 18.64463401 21.59336538 O 27.68811751 19.44513880 26.33528647 N 25.99427472 19.39175942 24.73011984 N 26.78503784 21.37933145 25.40164891 C 26.91084020 20.00181105 25.56876159 H 24.84118591 22.17167618 25.21598686 H 27.84379885 17.29327617 24.78230838 C 25.30625746 17.35755858 26.00454918 H 25.12332862 16.28307075 25.84884859 H 26.12995923 17.43655173 26.72737522 C 24.04934352 18.02274223 26.56220465 H 23.73589042 17.54975606 27.50188010 H 23.20548956 17.95215866 25.85909128 H 24.22003326 19.08736924 26.77462768 C 27.36299367 22.29284081 26.35762961 H 28.02770246 21.71105061 27.00672403 N 25.88173003 22.55614998 23.43732150 C 27.47634378 24.42671345 23.07697320 H 28.24342630 23.87509161 23.63550472 H 27.62873337 25.50074748 23.24876791 H 27.61817573 24.22136483 22.00914595 C 26.07069308 24.00946711 23.52184232 H 25.96422812 24.23804558 24.59525262 C 24.96684853 24.78410091 22.77807912 H 25.16126017 25.85719817 22.92938118 H 25.06715660 24.59346809 21.70067124 C 23.55338849 24.44159460 23.24512323 H 22.80492927 25.04263156 22.71267475 H 23.42367446 24.63017512 24.32171841 H 23.31489747 23.38508625 23.05912548 H 26.58588640 22.77202576 26.97906829 H 27.95041375 23.07926321 25.86401491 NAME = C24H18N2O3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C24H18N2O3/c1-24(26-21(27)18-14-8-9-15-19(18)22(26)28)20(16-10-4-2-5-11-16)25(23(24)29)17-12-6-3-7-13-17/h2-15,20H,1H3/t20-,24-/m0/s1 # SMILES : O=C1N(c2ccccc2)[C@H]([C@]1(C)N1C(=O)c2c(C1=O)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: ZERJOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.05943221 40.59797023 30.93300451 C 35.71361746 40.47888006 30.58709030 C 34.76630761 41.34350720 31.13776488 H 37.79529914 39.92240515 30.49723189 H 35.40444941 39.70738723 29.88201002 H 33.71496727 41.24835205 30.86721286 H 37.52175064 40.05197590 34.34421501 C 35.17328148 42.33499083 32.03276551 C 36.52001453 42.46037356 32.36975455 H 34.44063507 43.01537534 32.46648641 H 36.83532988 43.23867883 33.06711138 O 41.41298388 39.56129065 32.64224307 O 38.12218487 41.45132245 36.21368658 N 39.94254103 41.04078858 31.48288486 N 39.87339277 41.63871032 34.64473733 C 40.49650994 40.34449266 32.54715845 C 39.38301775 40.85602598 33.51963861 C 38.90359214 41.72510601 32.27333268 C 38.47183420 39.70495051 33.93010754 C 39.22075862 41.85657135 35.88718314 C 40.36635520 41.25556701 30.16658950 C 39.74647000 42.24059734 29.38249239 C 41.21658292 41.69992421 27.53504855 C 41.83231652 40.72316838 28.32176777 C 41.41691083 40.49143723 29.63000875 H 38.98041480 39.08489410 34.67815699 H 38.27123543 39.07664026 33.05469637 H 41.54763134 41.87137778 26.51145611 H 42.65073899 40.13034881 27.91328450 H 41.89878667 39.73755153 30.24829977 O 41.76416845 42.50072427 33.57080317 C 41.07066550 42.39680421 34.56400553 C 41.24768866 43.03703713 35.89248694 C 42.27081652 43.84638340 36.36653318 C 40.17432410 42.45513713 28.07383109 H 39.15224993 42.78616066 32.43552449 H 43.12593846 44.09362698 35.73874330 H 38.92905601 42.83159132 29.79239046 H 39.68555365 43.22192571 27.47293367 C 42.15606002 44.32400053 37.67772076 C 41.04730220 44.00114761 38.47109300 C 40.01736112 43.18961622 37.97959154 C 40.14484717 42.71471349 36.68175625 H 42.94004442 44.95878887 38.08986576 H 40.98731514 44.39054230 39.48711951 H 39.14871028 42.93538304 38.58576226 NAME = C6H7N3OS:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H7N3OS/c7-4-3-5(10)9-1-2-11-6(9)8-4/h3H,1-2,7H2 # SMILES : Nc1cc(=O)n2c(n1)SCC2 # Smarts: Unknown # Reference code: HIXRUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 10.78129680 24.34857055 19.78727017 C 10.41405177 23.71719026 18.54777698 O 10.39292713 24.39344727 17.51921744 C 10.12329956 22.32925185 18.71214994 C 10.24906689 21.71372875 19.94805458 H 10.63703066 26.34034215 19.15834797 H 12.29135825 25.77302778 19.47057709 H 9.81836763 21.77775116 17.82576685 H 9.89731088 19.76873082 19.36076533 S 11.43155519 24.65388177 22.28598659 C 11.13928974 26.16504669 21.29098715 N 9.96337626 20.39129304 20.15399323 N 10.63085050 22.37706596 21.09135476 C 10.88174900 23.64640532 20.94768065 H 10.13975924 26.55146707 21.52707932 H 11.88808581 26.91809099 21.55536999 H 10.27737451 19.99613291 21.03142332 NAME = C17H23N3O3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C17H23N3O3/c1-17(2)22-12-14(23-17)15(16-18-9-10-19(16)3)20(21)11-13-7-5-4-6-8-13/h4-10,14-15,21H,11-12H2,1-3H3/t14-,15+/m1/s1 # SMILES : ON([C@H](c1nccn1C)[C@H]1COC(O1)(C)C)Cc1ccccc1 # Smarts: Unknown # Reference code: ZEXVIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.89353672 40.97223777 38.44897084 H 38.34323610 41.77057779 38.77177662 C 34.53569870 41.02936918 38.23645145 H 33.98281177 40.17558584 37.86358101 C 36.74851105 39.82622793 38.18006564 H 36.12170990 38.99629736 37.83956011 H 37.27778845 39.52840066 39.09260622 H 37.47266735 40.06376766 37.38953128 C 36.94955767 41.59029289 34.78341572 H 36.06938121 41.19894790 34.27256568 C 38.21582523 41.08018709 34.49106373 H 38.33171662 40.28919026 33.74997233 C 39.33456222 41.59418812 35.15103479 H 40.32743637 41.20460482 34.92469243 O 37.60995330 41.03018478 41.20039772 C 36.80235250 41.10515518 42.40378097 C 37.39677967 40.18036165 43.45468021 H 37.34943076 39.13816683 43.11573630 H 36.83986102 40.26846682 44.39579271 H 38.44343888 40.45221264 43.63214298 C 35.35103483 40.76199591 42.05760507 H 35.29988660 39.77270563 41.58499778 H 34.92928614 41.49613905 41.36182859 H 34.73782696 40.74881313 42.96785452 O 39.54772641 43.89048428 38.94823742 H 39.70016892 44.65535395 39.52648376 N 35.23469358 43.02277145 39.02589909 N 38.08578807 43.87252483 38.85208963 C 37.69879190 42.51059639 39.27964183 C 36.27594935 42.20224057 38.92253479 C 37.92068444 43.12569216 36.40441644 C 37.72383893 44.20154867 37.45353337 H 38.30667362 45.09943019 37.21028511 H 36.66627900 44.49234903 37.48588506 C 34.15003450 42.30121699 38.59631259 C 36.80678150 42.60112224 35.73472289 H 35.81287711 42.98168521 35.97582811 C 39.19025597 42.61217598 36.09463887 H 40.06577925 43.01002885 36.60613007 C 37.13451393 43.26467763 41.71230280 H 37.67403747 44.16355756 42.03039916 H 36.18482459 43.56073728 41.23967422 C 37.96380381 42.35977556 40.79537962 H 39.04168971 42.50463788 40.96769502 O 36.93014172 42.44713055 42.86997850 NAME = C19H18O4(3):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H18O4/c1-3-23-19(21)17-16(12-7-5-4-6-8-12)15-11-13(22-2)9-10-14(15)18(17)20/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1 # SMILES : CCOC(=O)[C@@H]1C(=O)c2c([C@H]1c1ccccc1)cc(cc2)OC # Smarts: Unknown # Reference code: ZICDOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.89895187 51.27013832 51.59670266 H 55.61196974 49.45351954 50.67537069 H 53.89937505 50.90086944 51.82173250 O 54.21341524 53.27146879 52.58925724 C 55.21831236 52.59549982 51.97357303 C 54.46136828 54.61442452 53.00625514 H 54.69701284 55.26331784 52.14890304 H 53.53283447 54.95348248 53.47477614 H 55.28082625 54.66181430 53.73960606 O 61.11271906 50.53976432 48.72634620 O 58.32893959 49.24337281 49.60213445 C 62.73602798 49.28923905 47.49302907 C 61.79570001 50.47324426 47.44482839 C 60.17583448 51.50278465 48.84254828 C 59.45143101 51.38098666 50.16543777 C 58.26543846 50.35950024 50.08248221 C 57.11362887 51.01288436 50.71521880 H 63.26989817 49.20172512 46.53737208 H 63.48034171 49.40557715 48.29120043 H 62.18448387 48.35673427 47.66619907 H 62.32620338 51.42210863 47.28160159 H 61.03959663 50.37268443 46.65404589 H 60.15083849 50.96724189 50.90678278 O 59.93064476 52.33320491 47.98749206 C 56.48733922 53.13370727 51.71430812 C 57.42494326 52.32488506 51.07709131 C 58.83000860 52.70973168 50.65848069 C 59.65346770 53.41550769 51.71382156 C 60.44842410 54.51365142 51.36473218 C 61.24350654 55.15197808 52.31827899 C 61.25198611 54.69995353 53.63828712 C 60.46109918 53.60602694 53.99793215 C 59.66815979 52.97034843 53.04357882 H 56.74638220 54.15012568 52.00358932 H 58.75650075 53.37224553 49.78055235 H 60.44477296 54.86552638 50.33181731 H 61.85619572 56.00585682 52.02857673 H 59.04786431 52.12067592 53.33383624 H 61.87042506 55.19790851 54.38489270 H 60.46095509 53.24742863 55.02750857 NAME = C20H15ClN4O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H15ClN4O/c1-26-17-11-5-14(6-12-17)19-23-24-20(18-4-2-3-13-22-18)25(19)16-9-7-15(21)8-10-16/h2-13H,1H3 # SMILES : COc1ccc(cc1)c1nnc(n1c1ccc(cc1)Cl)c1ccccn1 # Smarts: Unknown # Reference code: ZIFKAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.44680150 27.57598559 42.77018561 N 25.31138778 27.15718396 44.96284697 N 25.38850379 27.36642583 42.76127624 C 21.10949884 27.56231031 42.80365253 H 20.60886826 27.87257221 41.88296407 C 20.36624988 27.18841956 43.92269013 H 19.27752765 27.19917062 43.89043549 C 21.05725303 26.80511191 45.07506557 H 20.51710644 26.50537689 45.97313233 C 22.44553707 26.80650434 45.06179752 H 23.03482947 26.51869445 45.93009266 C 23.10429601 27.20048956 43.88262582 C 24.56732016 27.22770876 43.86770681 C 25.01661033 27.50319072 41.38686914 C 25.15055017 28.73994088 40.75790198 C 24.83165783 28.87109074 39.40889745 C 24.37727845 27.75643233 38.70350585 C 24.24048465 26.51469133 39.32737038 H 23.88397599 25.65670249 38.76100331 C 24.56712053 26.39116311 40.67415579 H 24.46730076 25.43238443 41.18066732 H 25.50594144 29.59726038 41.32699887 H 24.93156275 29.83079612 38.90599204 O 31.67163241 27.96364707 40.73407842 N 26.61715843 27.24664814 44.59965530 C 26.67434758 27.37316074 43.27621500 C 27.92652925 27.50892198 42.53431622 C 29.02446992 28.08693589 43.20520360 H 28.88963199 28.42469088 44.23124132 C 30.25241659 28.22197684 42.58187295 H 31.09831912 28.67328106 43.09876714 C 30.42740681 27.77973700 41.26050211 C 29.35165832 27.19275145 40.58251204 H 29.46001245 26.82720063 39.56395782 C 28.11809477 27.06043860 41.22001759 H 27.30692232 26.58275695 40.67529872 C 31.90274396 27.52557660 39.39788358 H 32.94757550 27.76907129 39.18248366 H 31.25119815 28.05113030 38.68197303 H 31.75440744 26.43874033 39.29798549 NAME = C9H10BrNO4S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H10BrNO4S/c1-15-9(12)6-11-16(13,14)8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3 # SMILES : COC(=O)CNS(=O)(=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: LOHXIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 129, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.74840270 29.72069322 30.50267105 O 29.69603430 31.34546446 30.61644520 N 29.15761332 30.11769115 28.50085611 H 28.65525479 29.30904948 28.12737979 C 30.20357180 28.78276902 30.68036737 C 29.74211371 27.46412426 30.68260013 H 28.69509450 27.25392553 30.46996873 C 30.62704858 26.42445959 30.95275617 H 30.28263868 25.39243900 30.95351338 O 32.53950135 29.25337399 27.55866383 O 30.67994050 27.95030039 27.47296531 C 33.34993355 28.07495521 27.33913321 H 34.37899184 28.43807675 27.28093449 H 33.05996728 27.57491728 26.40775621 H 33.23169114 27.37777027 28.17795877 C 31.21066151 29.03277311 27.61442509 Br 33.18743762 25.30116000 31.54344681 C 30.44522739 30.33274674 27.85418183 H 31.03775347 31.03787477 28.44760620 H 30.27756187 30.80825092 26.87466575 C 31.96621881 26.72222667 31.21248312 C 32.43122264 28.03676585 31.23207673 H 33.47502314 28.24939216 31.45446619 C 31.53940668 29.07471622 30.96431651 H 31.87559894 30.10999858 30.98004939 NAME = C19H22N2O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H22N2O2/c1-19(2,13-20-11-15-7-3-5-9-17(15)22)14-21-12-16-8-4-6-10-18(16)23/h3-12,22-23H,13-14H2,1-2H3/b20-11+,21-12+ # SMILES : Oc1ccccc1/C=N/CC(C/N=C/c1ccccc1O)(C)C # Smarts: Unknown # Reference code: ZIVFIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.78704877 28.90966581 28.07828076 O 34.75896294 30.20652455 34.57353335 H 35.16950389 30.04856416 33.64875124 N 36.26944144 29.50526714 28.39610208 N 36.45410619 29.75492754 32.69562259 C 35.00327556 27.23776714 27.21685024 C 34.46545500 26.08531625 26.62210907 H 33.38200865 25.98380075 26.57514054 C 35.30810298 25.10681148 26.11000029 H 34.87362532 24.21805062 25.65153465 C 36.70395456 25.24336353 26.17330752 C 36.41990425 27.38802446 27.28847149 H 36.63080324 31.54630341 28.43366457 C 36.42947968 30.88652390 30.47647700 C 34.91700166 31.15204900 30.52032835 H 34.65807728 32.01690561 29.89327650 H 34.58810045 31.37119444 31.54370830 H 34.34341716 30.28908416 30.15891345 H 36.21512259 28.77219072 30.88798331 C 36.56834811 30.14006804 37.72879591 H 36.36006911 30.26445851 38.79184184 C 35.52648267 30.25251891 36.81661389 H 34.50768708 30.46136699 37.14047834 C 35.77180739 30.09560003 35.44314607 H 37.35177515 24.46827555 25.76729137 C 37.24505828 26.37739247 26.75951411 H 38.32787505 26.50390334 26.81997101 C 36.99825014 28.56137060 27.90234124 H 38.10196407 28.62272954 27.93799181 C 36.89761710 30.64943693 29.01735592 H 38.00158696 30.55575850 28.99549612 C 37.19531198 32.10179260 31.01973526 H 38.28145122 31.92631286 31.02372514 C 36.78715741 29.61979836 31.29733741 H 37.86443500 29.39146503 31.16548617 C 37.37922733 29.66494397 33.59014730 H 38.42764781 29.46511378 33.30045351 C 37.09943270 29.82173074 34.99986018 C 38.13179369 29.71406028 35.95048584 H 39.14395979 29.50399121 35.59892064 C 37.87909432 29.86992063 37.30516975 H 38.68569984 29.78414536 38.03138308 H 36.99997098 32.99252312 30.40633130 H 36.88830950 32.33071611 32.04802706 NAME = C16H18N2O5S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H18N2O5S2/c1-4-24-14-10(7-17)18-11-6-5-9(8-19)12(13(20)22-2)16(11,25-14)15(21)23-3/h5,8,11-12,18H,4,6H2,1-3H3/t11-,12-,16-/m0/s1 # SMILES : CCSC1=C(C#N)N[C@@H]2[C@@](S1)(C(=O)OC)[C@H](C(=O)OC)C(=CC2)C=O # Smarts: Unknown # Reference code: ZIXLEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 14.86704966 30.43223887 31.73794590 O 16.84123916 31.11147424 35.82935989 N 18.08642579 28.43628850 33.19377574 N 15.22057526 26.76470435 32.56531815 C 16.38800182 30.09252705 32.54767473 C 16.80023309 28.80582169 32.78405513 C 16.25103757 30.81188592 37.11336772 C 13.86346942 31.11678717 33.11723405 C 13.56866267 30.11095786 34.21958578 C 15.89830353 27.71287759 32.61685389 H 18.09456858 27.67336542 33.86398558 H 19.09092722 30.02770812 31.33280735 H 15.86640719 29.78547627 37.12909656 H 15.43723609 31.53199778 37.22973268 H 12.94628713 31.44948806 32.61100210 H 14.37349791 32.00994583 33.50112200 H 14.49574560 29.77092669 34.69848519 H 12.93992562 30.57236630 34.99560554 H 13.04888235 29.22714202 33.82998975 O 18.21663758 29.33317922 36.09443051 C 18.49811230 30.72837969 34.12953442 C 19.08833149 29.45929241 33.43385111 C 19.81957098 29.83231841 32.13810142 C 20.70058300 31.01880988 32.30286622 C 20.64997317 31.85746237 33.35556227 C 19.66521547 31.70131128 34.49151251 C 17.83483846 30.29165173 35.45134774 H 19.81102047 29.02005055 34.13500823 H 20.40586933 28.96541504 31.79725406 H 21.44859331 31.21079629 31.52808352 H 20.18921866 31.25875813 35.35372655 H 16.99646814 30.93327570 37.90865533 O 18.66560135 33.90241248 34.20954064 O 19.18003741 33.16184240 36.29594982 O 21.79443309 33.65869676 34.41603764 C 21.65987253 32.92266231 33.45253625 C 19.12764542 33.06161007 34.95035330 C 18.67005046 34.40242384 36.82771475 H 22.33525475 32.99907056 32.56487145 H 17.61710331 34.53373672 36.54924332 H 19.25506228 35.24600460 36.44249273 H 18.77919400 34.32057741 37.91231005 NAME = C23H17F3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C23H17F3/c1-13-11-12-14(2)21-19(13)20-15-7-3-5-9-17(15)22(21,23(24,25)26)18-10-6-4-8-16(18)20/h3-12,20H,1-2H3/t20-,22- # SMILES : Cc1ccc(c2c1[C@@H]1c3ccccc3[C@]2(c2c1cccc2)C(F)(F)F)C # Smarts: Unknown # Reference code: ZIXRON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.16492352 36.84660067 32.31681909 C 39.71329604 36.53364612 34.65954030 H 38.63503732 35.52316194 33.09363820 H 39.95083322 36.61945478 31.27271055 C 39.05520460 39.24027255 37.75889753 C 37.68372614 39.36552488 38.04831347 C 36.73306167 38.43689536 37.65682782 C 37.10785367 37.30151038 36.93543380 C 38.46649765 37.15853272 36.63819266 C 39.45059444 38.09519486 37.02960821 C 38.99324489 35.96404895 35.85832519 C 40.03973666 35.32147333 36.73686238 C 40.02997676 33.99828793 37.16205269 C 36.07515481 36.29082589 36.50839860 H 35.68441491 38.59379504 37.91378137 H 38.20516318 35.26219230 35.57260740 H 39.22536441 33.33149662 36.84912010 H 35.07798257 36.59797518 36.84543863 H 36.03382061 36.17963558 35.41484388 H 36.27336781 35.29457460 36.93041513 C 39.92359794 40.36279685 38.27472388 H 37.36267271 40.24282423 38.61071530 H 40.44231174 40.89820279 37.47249437 H 39.29248193 41.08894762 38.79922656 C 41.17347481 37.74975706 32.64550358 C 41.46016704 38.05026155 33.98172854 H 41.75132326 38.23227387 31.85762403 H 42.25505687 38.75819556 34.19857932 F 43.22682095 37.95010961 36.35238107 F 42.29876679 38.65584497 38.18686791 F 42.00535288 39.74762395 36.31596826 C 40.72613675 37.43960482 34.99867644 C 40.86883107 37.62590855 36.53323276 C 41.05945688 36.20154628 37.12056049 C 42.08320539 35.73670116 37.94627665 C 42.07434471 34.40520068 38.37638946 C 41.05663642 33.53610332 37.98930237 C 42.08610609 38.50116933 36.85291567 H 42.89459889 36.38355388 38.26761925 H 42.87806687 34.05096572 39.02139045 H 41.06024585 32.50084943 38.32966796 H 40.68421984 40.01762786 38.98289614 NAME = C3H4O5:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) # SMILES : OC(C(=O)O)C(=O)O # Smarts: Unknown # Reference code: HMALAC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.32731754 16.63304810 21.74804528 H 17.04100341 15.95813112 21.10168989 O 14.98409326 16.39796161 23.35352726 C 15.36024290 17.46005887 22.92212670 O 14.76094525 18.65168458 20.24896120 C 15.55570273 17.57754160 20.42988818 C 16.34774156 17.62776861 21.74090428 H 16.81861669 18.61828020 21.83176583 H 14.28416783 18.51164555 19.40709300 O 14.97757481 18.66833204 23.40881021 H 14.33697174 18.48684570 24.12457234 NAME = C21H21P2Se:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C21H21P2Se/c1-2-21(22-24)23(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,23H,2H2,1H3 # SMILES : CC[C](P(c1ccccc1)(c1ccccc1)c1ccccc1)[P][Se] # Smarts: Unknown # Reference code: ZONCIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 27.06383608 27.83634902 39.65183258 P 28.82592731 30.04195915 40.42690538 C 27.38673681 29.55739506 39.57798067 C 26.45628094 30.60602041 39.00876980 C 25.47266805 31.20746147 40.02333907 C 28.93819943 32.77251462 39.85362159 C 28.54849113 30.48044662 42.18280436 C 29.18269182 31.62319492 44.22205233 C 28.10360191 31.03440639 44.88606626 C 27.24907083 30.16919147 44.20100407 C 27.46782129 29.89308531 42.85139363 H 25.87181243 30.09771905 38.22412497 H 27.02677175 31.40829801 38.51408761 H 24.79055647 31.91425703 39.53021848 H 25.98516616 31.74428951 40.83480726 H 24.86570108 30.41408103 40.47842038 H 28.94724316 34.87048611 39.37744885 H 28.02524961 32.84501205 40.44392106 H 27.92721427 31.25457329 45.93888195 H 26.40462415 29.71104668 44.71515668 H 26.79808117 29.22717321 42.30632350 C 30.42507839 28.10450816 39.21600546 C 31.42853113 27.14017101 39.18547809 C 32.10080679 26.78916902 40.35906990 C 31.76910421 27.40900506 41.56310001 C 30.76968770 28.38267524 41.59943931 H 29.88296563 28.35796421 38.30589417 H 31.67676664 26.65120143 38.24399301 H 32.87853938 26.02607718 40.33415675 H 32.28345906 27.13126240 42.48272335 C 29.58962537 31.53591228 39.70673711 C 30.77676333 31.47114246 38.96540035 C 31.29956451 32.62217367 38.37482355 C 30.64333367 33.84504250 38.51625968 C 29.46270346 33.91775626 39.25860853 C 30.09023296 28.73299431 40.42714791 C 29.40783488 31.34786662 42.87414591 H 31.30238821 30.52393349 38.85522732 H 32.22652942 32.56040241 37.80512756 H 31.05299929 34.74226272 38.05279753 H 30.51020712 28.85522774 42.54518757 H 30.25044476 31.80911413 42.35899678 H 29.85004979 32.30039474 44.75492208 NAME = C12H8N2O:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H # SMILES : Oc1ccc2c(c1)nc1c(n2)cccc1 # Smarts: Unknown # Reference code: RUSVEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.50630566 41.06086128 48.48936287 H 38.13798556 43.98304496 45.49778593 C 36.67779585 43.73739621 47.07183992 N 35.91303551 42.92748553 46.32920403 C 34.78798523 42.46016491 46.90172242 C 33.93422260 41.59436474 46.16122701 H 34.23048953 41.34041359 45.14378438 C 32.78263154 41.10793046 46.72905251 C 32.42588288 41.46028013 48.06140825 C 33.22303178 42.29270015 48.80802391 H 32.96820966 42.57472740 49.82922810 C 34.42618118 42.81898588 48.25660236 N 35.19473848 43.63274593 49.00262828 C 37.17013500 44.96284949 49.16714883 H 36.87975482 45.22143570 50.18686897 C 38.32252581 45.44674774 48.59095201 C 38.68313747 45.09497150 47.25416599 H 39.60600038 45.50610638 46.84694640 C 37.88335493 44.26498343 46.51873213 C 36.31721127 44.09866488 48.43018949 O 39.19455434 46.28065869 49.22957472 H 38.86182021 46.45799806 50.12476007 NAME = C18H20N4O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H20N4O2/c19-11-13-15(21-7-3-1-4-8-21)17(23)14(12-20)16(18(13)24)22-9-5-2-6-10-22/h1-10H2 # SMILES : N#CC1=C(N2CCCCC2)C(=O)C(=C(C1=O)N1CCCCC1)C#N # Smarts: Unknown # Reference code: ZOSZAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.51375870 24.43304288 19.02540727 C 16.44203203 24.03410417 19.87109514 H 17.79344682 20.50238818 17.71826983 H 17.20048352 21.08032951 20.05110290 O 16.60070303 26.58823882 19.10653389 N 18.42141560 27.66904149 17.31890422 C 17.48494298 25.84638634 18.67338831 C 18.47631195 26.35909272 17.64052950 C 18.12722013 28.74104890 18.28855523 C 16.94336523 29.60080946 17.85137013 C 17.16899131 30.15256672 16.44113541 C 17.52534907 29.02068279 15.47579587 C 18.71140633 28.18165887 15.97314813 H 17.96262988 28.30500765 19.27322850 H 16.81389088 30.41680142 18.57670089 H 16.03400901 28.98425284 17.88990599 H 17.98923170 30.89007569 16.45936114 H 16.27611768 30.68729985 16.08799921 H 17.78463173 29.41415850 14.48220283 H 16.65812785 28.35522238 15.34174495 H 18.88553997 27.34403308 15.29514628 O 20.23431667 23.27576539 16.94093661 N 18.41370067 22.19498238 18.72870547 C 19.35014437 24.01763438 17.37419149 C 18.35879271 23.50493061 18.40707540 C 18.70788283 21.12297427 17.75904640 C 19.89173353 20.26321062 18.19623436 C 19.66605896 19.71140036 19.60643960 C 19.30968365 20.84325223 20.57181096 C 18.12367253 21.68233677 20.07444609 H 18.87247933 21.55901661 16.77437707 H 20.02124520 19.44724954 17.47087590 H 20.80108488 20.87977929 18.15775391 H 18.84580960 18.97390268 19.58815434 H 20.55891271 19.17664040 19.95958608 H 19.05033494 20.44973485 21.56537085 H 20.17691991 21.50867577 20.70594429 H 17.94954499 22.51994322 20.75247278 N 21.29481734 26.16560333 15.51647746 C 19.32136182 25.43099048 17.02221693 C 20.39311500 25.82994332 16.17656894 H 19.04165253 29.36164102 18.32933894 H 19.63457767 28.78369455 15.99644579 NAME = C12H24O6(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C12H24O6/c1-5-15-11(3)12(4,16-6-2)18-10(8-14)9(7-13)17-11/h9-10,13-14H,5-8H2,1-4H3/t9-,10-,11+,12+/m0/s1 # SMILES : CCO[C@]1(C)O[C@@H](CO)[C@@H](O[C@@]1(C)OCC)CO # Smarts: Unknown # Reference code: ZOZSOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.81212816 39.46300766 47.59111119 H 46.52643047 39.79182275 46.82302658 H 45.41819243 38.47692373 47.28494217 H 44.29173097 40.26015387 48.47004272 O 45.44593774 38.89578039 49.82475623 O 46.86119844 38.17330282 51.55346839 C 45.73476992 38.96902011 51.21678742 C 46.51087725 39.30050413 48.93933641 C 46.75792824 36.76561476 51.29463083 C 48.16816609 36.21116693 51.23022501 C 44.45277769 38.54111409 51.92028147 H 46.18086846 36.27576903 52.09848864 H 46.22592924 36.59579657 50.34481457 H 48.73690589 36.68889325 50.42163597 H 48.69991476 36.38618176 52.17478602 H 48.14401865 35.12849823 51.04705612 H 47.30883046 39.84159389 53.30177085 H 44.09874089 37.59039457 51.50428438 H 44.62933203 38.41432049 52.99456829 H 43.67624193 39.29708869 51.76966994 H 47.25734840 38.49135490 48.87745702 H 48.69622644 40.52610535 47.78476219 O 47.33961509 40.74506583 50.80013500 O 45.07298109 41.23049914 51.17442492 C 46.17893459 40.42889176 51.56134933 C 47.21253748 40.60114403 49.37008540 C 48.65716540 40.64586618 48.87675110 C 45.21637053 42.64915005 51.33594739 C 44.19989537 43.31491803 50.42828030 C 46.58647160 40.61283687 53.01793117 H 46.65410797 41.46261025 48.96782934 H 49.07565252 41.63882367 49.12204779 H 45.04202652 42.92815517 52.38993405 H 46.24046144 42.95645156 51.06979939 H 44.38269790 43.04868386 49.37890054 H 43.17998365 43.00340523 50.68962323 H 44.25934359 44.40724360 50.52632856 H 47.05460022 41.59512654 53.15292373 H 45.71000970 40.54469564 53.67254337 O 49.44585186 39.60380826 49.44089407 H 49.21008540 39.58028084 50.38610536 NAME = C16H26O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H26O3/c1-13(2)8-16-12-11(7-18-16)5-4-6-14(12,3)9-15(13,10-17)19-16/h11-12,17H,4-10H2,1-3H3/t11-,12+,14+,15+,16-/m1/s1 # SMILES : OC[C@]12C[C@]3(C)CCC[C@H]4[C@@H]3[C@](O1)(CC2(C)C)OC4 # Smarts: Unknown # Reference code: ZUFTOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 5.09135572 27.30250734 22.89002899 H 7.55271279 26.47348444 22.25857311 H 8.52809065 27.81367202 21.58929582 C 8.83862916 28.53220426 24.34829133 C 7.74431450 29.44941615 23.75125854 C 6.89454275 28.48947978 22.88417255 C 5.71162959 27.84785958 23.61750292 C 4.89306016 28.89894796 24.36331899 C 5.77168722 29.57659874 25.41259673 C 7.02352183 30.29235669 24.84243778 C 8.01843903 30.59051689 25.99971020 O 8.84811981 27.34258562 23.59728319 C 7.95854441 27.47161987 22.47257819 C 6.58508818 31.63311098 24.22592413 H 8.24625131 30.14879972 23.06427673 H 6.51381678 29.02407446 22.00041282 H 4.02628204 28.43294735 24.85477730 H 4.48194925 29.63376242 23.65065617 H 5.19601520 30.31246196 25.99501630 H 6.09322074 28.80583890 26.12356270 H 7.43657937 30.93281821 26.86672356 H 7.44666875 32.17992701 23.81720731 H 6.10574297 32.27353973 24.98027587 H 5.86581283 31.48856282 23.40753752 C 10.23925385 29.18936653 24.46232902 C 8.76054890 29.07834444 27.92613152 C 8.91114451 29.38393082 26.43512388 O 8.49362818 28.20523189 25.70916140 O 7.40972141 28.93847272 28.36415542 C 10.41560752 29.52376876 25.96358438 C 11.30675920 28.44774846 26.61733154 C 11.05843323 30.89358326 26.20947756 H 10.30405081 30.08482899 23.83094943 H 10.99522549 28.47768561 24.10926795 H 8.65203600 31.43529109 25.70306660 H 9.33275369 28.17118081 28.16981002 H 9.17939534 29.91262398 28.50718744 H 7.04550812 28.16572063 27.90391322 H 11.49400868 28.65083779 27.68096032 H 12.28330895 28.43185585 26.11337674 H 10.86657107 27.44713330 26.52299534 H 12.11418590 30.87029210 25.90472371 H 10.57917652 31.70208302 25.64393137 H 11.03502679 31.16651666 27.27469185 NAME = C21H23N3O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H23N3O2/c25-20-23-19(22-17-12-6-2-7-13-17)21(26,16-10-4-1-5-11-16)24(20)18-14-8-3-9-15-18/h1,3-5,8-11,14-15,17,26H,2,6-7,12-13H2,(H,22,23,25)/t21-/m1/s1 # SMILES : O=C1N=C([C@](N1c1ccccc1)(O)c1ccccc1)NC1CCCCC1 # Smarts: Unknown # Reference code: ZUGQIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 75.22823701 57.67438830 64.48613543 H 71.88756092 59.97663717 64.44517288 O 74.43970123 59.54327784 63.31246300 H 76.91634674 55.79013093 64.71707867 H 78.87120567 54.00194055 64.88207170 C 77.35376669 52.47504333 65.10555331 H 77.93401101 51.73653326 64.53332220 C 76.27769442 53.10984132 64.21751992 H 76.75329577 53.55822668 63.32918637 H 75.58634936 52.34206818 63.84116548 C 75.49410341 54.19214659 64.96841884 H 74.77159677 54.68204575 64.30055748 N 74.21644922 59.40718252 65.62946177 C 75.16230168 57.35843818 65.74685048 C 74.39928794 58.35901880 66.62833693 N 75.69964064 56.26996019 66.30497305 H 75.61825255 56.17652058 67.31204997 C 76.43732371 55.25643042 65.55337898 C 77.51362100 54.62837319 66.44300908 H 77.03009117 54.18662013 67.33356588 H 78.19650983 55.41092674 66.80512219 C 78.28925633 53.53693765 65.69527432 H 79.02150621 53.07300975 66.37178919 H 76.86840638 51.92010297 65.92680247 H 74.92012284 53.73676122 65.79368542 O 75.25569424 58.71604382 67.71432651 H 74.69519384 58.95330052 68.47057812 C 73.04994022 57.83592681 67.12628187 C 72.43761922 56.73016097 66.52396970 H 72.94129742 56.20283832 65.71461200 C 71.17958585 56.29858850 66.94449222 H 70.72140805 55.43293104 66.46646160 C 70.51080948 56.96925950 67.96875330 H 69.52810480 56.63164363 68.29676604 C 71.10556894 58.08164642 68.56465944 H 70.58578453 58.62634669 69.35236630 C 72.36324651 58.51283675 68.14481995 H 72.78220454 59.41255918 68.60057983 C 72.20078661 60.72356518 65.17210297 C 71.41172212 61.84245806 65.42981374 H 70.47058577 61.97096396 64.89518790 C 73.41435906 60.55414679 65.84990583 C 71.81459341 62.78978748 66.37408941 H 71.19078812 63.66016309 66.57662658 C 73.02563916 62.62332845 67.04767319 H 73.35573842 63.36780879 67.77238598 C 73.83212486 61.51742069 66.77767790 H 74.79765418 61.39641457 67.26700383 NAME = C19H21N3O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H21N3O2/c1-18(2,3)21-16-19(24,14-10-6-4-7-11-14)22(17(23)20-16)15-12-8-5-9-13-15/h4-13,24H,1-3H3,(H,20,21,23)/t19-/m1/s1 # SMILES : O=C1N=C([C@](N1c1ccccc1)(O)c1ccccc1)NC(C)(C)C # Smarts: Unknown # Reference code: ZUGQOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.86213616 24.56828462 25.74800322 H 31.83915499 24.18484978 25.87301247 C 28.78105696 23.68304289 30.53838489 H 27.78885633 23.23234885 30.54116595 C 29.91786807 22.87609693 30.52759199 H 29.81830532 21.79066308 30.52504679 C 31.19058523 23.45191495 30.52901876 H 32.07913982 22.82384953 30.53825174 N 32.84822991 26.67296350 31.31725226 C 33.21154367 27.79981878 30.52062309 N 33.26368038 27.42422100 29.16349214 C 32.95359997 26.16014339 29.10229438 C 32.70025196 25.50002145 30.47943504 C 32.51878110 26.69277261 32.69517495 C 32.11584723 27.88137941 33.32549773 H 32.09605342 28.80826867 32.76065453 C 32.55778970 25.50291540 33.44111682 O 33.44100063 28.91266771 30.94868788 N 32.87481698 25.40019505 28.00787952 C 33.09254482 25.82216970 26.60082043 C 32.07751658 26.91596485 26.22726075 H 31.04991843 26.55220107 26.36027249 H 32.21800313 27.80621078 26.85071902 H 32.20878569 27.20301397 25.17565269 C 31.33063191 24.84317820 30.54443553 C 30.18664599 25.65089652 30.55299436 H 30.28941800 26.73588277 30.57287541 C 28.91991965 25.07334033 30.55254206 H 28.03668712 25.71139056 30.56878008 C 31.76479160 27.86794539 34.67392382 H 31.45759181 28.80081809 35.14716118 C 31.79347953 26.68496410 35.41361529 H 31.51310297 26.68361276 36.46645698 C 32.18878233 25.50451366 34.78478865 H 33.57199475 23.77123826 26.01213688 O 33.69090122 24.48902150 30.71442186 H 34.55204227 24.93941340 30.72853667 H 32.88048067 24.57727348 32.97112338 C 34.53376388 26.32917407 26.42761299 H 34.71611117 27.20659036 27.05837560 H 35.25527584 25.54566061 26.69555639 H 34.70608489 26.61144634 25.38068938 H 33.00338854 24.80464813 24.68669152 H 32.22036830 24.56902793 35.34365041 NAME = C18H18N2O2(3):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18N2O2/c1-19-17(21)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(22)20-2/h3-12H,1-2H3,(H,19,21)(H,20,22)/b4-3+ # SMILES : CNC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)NC # Smarts: Unknown # Reference code: ZUKJOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.23044906 40.40489232 45.98066679 N 32.44788270 40.49767739 46.52002507 C 31.36940408 40.80211201 45.73129287 C 31.66074607 41.65663246 44.53176546 C 32.76368696 42.52187930 44.43284971 C 32.96562208 43.29638309 43.29871378 C 32.07391040 43.23422968 42.20822844 C 30.96504334 42.37117321 42.32467778 C 30.75682138 41.60502814 43.46359757 C 32.23084737 44.01265088 40.98707576 H 32.76552054 38.66280315 47.53335258 H 33.37132492 40.73966484 46.18384453 H 33.45958634 42.62914183 45.26636006 H 33.82336570 43.96749336 43.26658289 H 30.25597319 42.31016228 41.49747841 H 29.88935358 40.95251234 43.55363724 C 32.33368668 39.66142837 47.69792625 H 32.83460656 40.12707407 48.55742369 H 31.26742313 39.54656367 47.91887526 H 34.18076670 49.35924001 33.76989317 H 32.61594208 48.77372218 33.12998837 O 35.22184805 48.49845475 35.70525552 N 33.00457127 48.39908671 35.16627288 C 33.38703648 45.65456628 39.47156561 C 34.49377844 46.52055072 39.35671214 C 34.70005813 47.28939835 38.21924854 C 33.79629154 47.23748887 37.15097821 C 32.69611219 46.36847105 37.24781974 C 32.49610974 45.59134799 38.38048559 C 34.08443874 48.09631113 35.95374631 C 33.11501012 49.23912780 33.99073800 H 35.20260280 46.58183040 40.18410207 H 35.56568174 47.94454979 38.13059076 H 32.00086937 46.26055575 36.41384282 H 31.64049050 44.91744820 38.41106212 H 32.08222196 48.15250111 35.50205332 H 32.67881879 50.23539679 34.15821933 C 33.23078113 44.87517158 40.69217529 H 34.02469459 45.03107778 41.42764432 NAME = C20H22N2O4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H22N2O4/c1-13-19(23)22(16-7-11-18(26-4)12-8-16)14(2)20(24)21(13)15-5-9-17(25-3)10-6-15/h5-14H,1-4H3/t13-,14+ # SMILES : COc1ccc(cc1)N1C(=O)[C@H](C)N(C(=O)[C@H]1C)c1ccc(cc1)OC # Smarts: Unknown # Reference code: ZUKLAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 45.14015348 46.63831603 38.08181740 N 44.71979125 46.51101749 43.66586626 C 45.33674462 47.48048305 44.40625843 C 43.81257620 45.48926144 44.21297447 C 42.37405001 45.70122890 43.71386539 C 44.85474011 46.54532504 42.23436611 C 45.53946026 45.52171245 41.58496170 C 45.65596766 45.50741237 40.19296828 C 45.08703051 46.54400543 39.44294372 C 44.40505733 47.58180423 40.09751084 C 44.28805781 47.57911692 41.47907184 C 45.83246675 45.61676481 37.37108170 H 44.15902554 44.50444565 43.86199041 H 41.99684115 46.67993039 44.04061551 H 42.33655334 45.66182620 42.61902701 H 41.72963158 44.91672590 44.12407234 H 45.99929487 44.72450930 42.16953421 H 46.19728584 44.69524267 39.71337342 H 43.97382946 48.38272501 39.49861655 H 43.76232029 48.38695373 41.98501674 H 46.89507662 45.57319998 37.65847827 H 45.75528716 45.88615536 36.31324776 H 45.37037304 44.62911389 37.52915509 O 43.13812042 44.44874553 46.23416556 O 43.97190356 46.21568397 52.06030493 N 44.39226580 46.34298251 46.47625607 C 43.77531242 45.37351695 45.73586391 C 45.29948084 47.36473856 45.92914786 C 46.73800703 47.15277111 46.42825695 C 44.25731694 46.30867495 47.90775622 C 43.57259678 47.33228755 48.55716063 C 43.45608938 47.34658763 49.94915405 C 44.02502654 46.30999456 50.69917861 C 44.70699972 45.27219576 50.04461149 C 44.82399923 45.27488308 48.66305049 C 43.27959029 47.23723519 52.77104063 H 44.95303149 48.34955435 46.28013192 H 47.11521590 46.17406962 46.10150683 H 46.77550370 47.19217381 47.52309532 H 47.38242546 47.93727411 46.01804999 H 43.11276218 48.12949070 47.97258812 H 42.91477121 48.15875733 50.42874891 H 45.13822758 44.47127498 50.64350579 H 45.34973676 44.46704627 48.15710559 H 42.21698043 47.28080002 52.48364406 H 43.35676989 46.96784464 53.82887458 H 43.74168400 48.22488611 52.61296724 NAME = C19H23O4P:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H23O4P/c1-2-22-24(21)18(14-9-15-23-24)19(20,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18,20H,2,9,14-15H2,1H3/t18-,24+/m1/s1 # SMILES : CCO[P@]1(=O)OCCC[C@@H]1C(c1ccccc1)(c1ccccc1)O # Smarts: Unknown # Reference code: ZUWTEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.79558068 23.35485672 34.56053322 O 28.84026558 24.92732891 34.75929184 H 30.17966657 25.14898419 31.01603592 H 32.05762865 23.54101761 30.53981120 O 30.64866068 25.43884332 32.98374610 C 28.23999627 26.23177973 34.95783923 H 27.17845550 26.03076670 35.14675050 H 28.32208941 26.81611211 34.02597028 C 28.90371201 26.94850547 36.11933143 H 28.79011905 26.33579622 37.02763332 H 28.37054272 27.89359051 36.30407117 C 30.37606926 27.24676608 35.83707522 H 30.45170946 27.93125152 34.98008235 H 30.81988230 27.77701826 36.69049738 C 30.65759545 24.56088952 31.80998793 C 32.07316118 24.15889964 31.44873403 H 32.53288283 23.57737309 32.25674974 H 32.70037715 25.03826038 31.25244311 C 35.58374465 24.53396959 33.47498564 H 36.34814201 24.72778774 32.72202596 C 35.54022446 23.30140721 34.12915212 H 36.26393741 22.52305245 33.88733319 C 34.56004382 23.07522915 35.09417738 H 34.50540976 22.11500361 35.60664814 C 33.62781389 24.06736479 35.40012156 O 32.52532913 27.28232739 33.89694158 H 31.99374691 26.75737045 33.26563408 C 31.25307363 26.00183462 35.54708790 H 31.36860584 25.43427704 36.48453808 H 30.03487887 23.68188672 32.02140254 C 32.68175807 26.45612025 35.05178764 C 33.65271140 25.30104010 34.73887477 C 34.65125860 25.52297096 33.78004357 H 34.68459598 26.48348115 33.26909214 H 32.85859327 23.84299633 36.13566169 C 33.32033280 27.33533849 36.14093718 C 33.63286431 26.80142376 37.39814049 H 33.45094978 25.74725914 37.60810277 C 34.19809572 27.59960528 38.39058672 H 34.43351626 27.16493541 39.36216813 C 34.47207751 28.94579091 38.13904246 H 34.91879568 29.56943623 38.91325198 C 34.17458568 29.48079305 36.88659019 H 34.38793332 30.52906904 36.67563735 C 33.60049547 28.68284729 35.89430425 H 33.36197462 29.10079505 34.91943485 NAME = C14H8O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H # SMILES : O=C1C(=O)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: ZZZIYE03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.75478948 19.83329058 27.27740898 C 21.91747382 19.92777675 28.06099720 H 19.61935333 20.58170785 25.61472312 H 20.00068051 19.08217826 27.50210396 C 21.46437982 17.19844721 30.66802592 C 21.22896095 18.04420397 29.58746334 C 22.15896249 19.02734877 29.20894487 H 20.71858822 16.44851987 30.93181552 H 20.29820713 17.92764726 29.03660265 C 21.47019870 21.66870446 25.86605131 H 21.29502002 22.33506863 25.02220734 O 25.43300440 20.23138608 30.27865715 C 24.38923131 20.13417374 29.65482577 C 23.34854288 19.12732308 29.97123779 C 23.57722930 18.27005173 31.05749462 C 22.64340302 17.30604203 31.41144510 H 24.50952662 18.39065315 31.60846394 H 22.82562378 16.64349431 32.25680338 O 24.94044057 21.96565142 28.20949707 C 24.11918290 21.10289322 28.47268675 C 22.85982781 20.92575872 27.71143915 C 22.62713773 21.78128355 26.62464639 H 23.38526546 22.53126632 26.40093188 NAME = C12H10N2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 # SMILES : Cc1nccc2c1[nH]c1c2cccc1 # Smarts: Unknown # Reference code: ZZZTDW02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.53651532 26.81081024 37.80489926 C 26.23255046 28.34976228 36.95805050 H 25.99616223 29.35080035 36.56424214 H 26.20702222 27.63545645 36.12901093 C 23.64712719 26.40984653 38.73826262 C 23.40125224 27.07769023 39.93323035 C 23.53138956 29.35753429 42.46900729 C 23.84175499 30.44296796 43.28187497 N 25.67496614 29.82578947 39.62173656 C 25.06298954 28.65906910 39.19132262 C 24.13155304 28.24579082 40.17629516 C 24.19434305 29.21576866 41.24360853 C 25.16683656 30.18180283 40.85882512 H 23.10330130 25.49327740 38.50093708 H 22.66768044 26.69800318 40.64383511 H 22.78372984 28.62745343 42.77941688 H 23.33461918 30.56694659 44.23792870 H 26.38189849 30.33817797 39.11290320 C 24.80627564 31.38791450 42.88475983 C 25.48136340 31.27335864 41.67247559 H 25.03072354 32.22908796 43.54031518 H 26.22689012 32.00979943 41.37246024 H 27.25917098 28.38739117 37.35518172 NAME = C9H8N2O:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H8N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11) # SMILES : CC(=O)c1nc2c([nH]1)cccc2 # Smarts: Unknown # Reference code: MEHPAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.36668690 14.83235982 25.32736893 C 13.69936851 16.13431916 23.72477919 H 12.84691397 16.52141654 24.28205644 C 13.92483001 16.60364641 22.41091880 H 13.24146250 17.33978164 21.98846827 O 19.18603344 12.92874827 21.59240176 N 16.95835544 14.55162807 21.80509220 H 17.43714915 14.61774299 20.91327260 N 16.59426221 13.80620216 23.89976250 C 14.99297703 16.15276752 21.64365720 H 15.16034978 16.51910625 20.63150218 C 15.83503875 15.20894334 22.23898419 C 15.62275104 14.72366297 23.56393243 C 17.37158344 13.72906659 22.82906404 C 18.57185993 12.88328811 22.65587871 C 18.97298793 12.00563342 23.81051093 H 19.86921099 11.43875963 23.54271977 H 18.15242511 11.32375236 24.07285509 H 19.15909114 12.61592907 24.70498316 NAME = C28H29NO6P2:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C28H29NO6P2/c1-21-5-13-25(14-6-21)32-36(30,33-26-15-7-22(2)8-16-26)29-37(31,34-27-17-9-23(3)10-18-27)35-28-19-11-24(4)12-20-28/h5-20H,1-4H3,(H,29,30,31) # SMILES : Cc1ccc(cc1)OP(=O)(NP(=O)(Oc1ccc(cc1)C)Oc1ccc(cc1)C)Oc1ccc(cc1)C # Smarts: Unknown # Reference code: ABITAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.29962105 11.21021010 22.94963266 C 10.30362318 13.06302087 22.79607542 H 10.91538554 13.26546413 21.90606723 H 9.68225498 13.94657098 22.98563032 H 9.62900859 12.23213158 22.54175315 H 7.49451127 11.44009463 23.91596029 C 10.99053008 13.37162414 25.21510975 H 10.22115321 14.13762357 25.31844741 P 11.20932035 10.05711682 30.12301941 O 10.50218961 10.92540344 31.08079912 O 10.38149101 9.34154991 28.96102229 C 9.68551911 10.06354626 27.97948506 C 8.69266212 10.97922846 28.32162812 H 8.48725580 11.19353403 29.36902858 C 7.97122075 11.59629273 27.30054540 H 7.18893118 12.30992162 27.56464549 C 8.21443009 11.30570004 25.95172985 C 9.22290314 10.38257194 25.64901555 H 9.44126963 10.14657963 24.60711132 C 9.96851747 9.76446305 26.65092119 H 10.76819024 9.06248658 26.42308139 C 7.42777267 11.98754043 24.86424910 H 7.80168268 13.00642604 24.68167051 H 6.36593154 12.07572381 25.13007687 O 11.86332253 8.70183609 30.67603989 C 12.14964151 11.73395766 23.89514127 P 13.54123519 10.54686849 28.18308790 O 13.24896442 9.25612436 27.54208723 O 13.64162443 11.85843715 27.26044249 C 12.76764970 12.08329196 26.18615054 C 11.78454085 13.05676812 26.31781381 H 11.65046360 13.56578019 27.27091029 C 12.95513711 11.40744326 24.98270933 H 13.72532526 10.64211311 24.90767728 O 14.98864883 10.75736960 28.85181278 C 15.42948713 9.99301717 29.94082703 C 16.05997768 10.68209242 30.97394399 H 16.15146837 11.76584530 30.91579550 C 16.56433232 9.96893460 32.05866660 H 17.05386643 10.51130278 32.86904460 C 16.44319539 8.57495052 32.13384275 C 15.79915223 7.91598298 31.08090458 H 15.67537142 6.83344401 31.12231900 C 15.29684062 8.60746870 29.97896173 H 14.79445162 8.08441416 29.16724749 C 17.00335842 7.80793591 33.30096146 H 16.46855759 6.86138295 33.44634653 H 16.92985104 8.38348865 34.23246453 H 18.06650838 7.56850707 33.14568243 N 12.42552732 10.95254783 29.37220334 H 12.49421200 11.89294498 29.75596609 C 12.44542503 8.53092465 31.93020075 C 12.93437481 9.57609206 32.70816885 H 12.85224629 10.60733687 32.37352703 C 13.52893188 9.28344008 33.93567447 H 13.91514950 10.10654851 34.53850766 C 13.64666150 7.97192745 34.40607250 C 13.15602957 6.94144392 33.59183490 H 13.23883872 5.90528483 33.92428976 C 12.55885521 7.21090493 32.36409673 H 12.17927436 6.41154500 31.72963006 C 14.26052073 7.67590530 35.74894017 H 13.48629195 7.47094249 36.50376335 H 14.85601906 8.52272249 36.11277416 H 14.91541632 6.79492800 35.70990805 NAME = C27H27Br3N4O3:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C27H27Br3N4O3/c28-22-1-4-25(35)19(13-22)16-31-7-10-34(11-8-32-17-20-14-23(29)2-5-26(20)36)12-9-33-18-21-15-24(30)3-6-27(21)37/h1-6,13-18,35-37H,7-12H2/b31-16+,32-17+,33-18+ # SMILES : Oc1ccc(cc1/C=N/CCN(CC/N=C/c1cc(Br)ccc1O)CC/N=C/c1cc(Br)ccc1O)Br # Smarts: Unknown # Reference code: ABUBAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 163, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 33.31861172 18.00123634 24.66640963 N 29.27570471 19.13586042 23.16225756 N 32.02136992 18.24543138 20.38270688 N 31.15073652 16.72221690 22.93244022 C 32.04113990 16.05276318 23.88012480 C 32.44999204 16.91685267 25.07468775 C 33.04714624 19.20346373 25.04507508 C 29.75932425 16.72081530 23.37515146 C 28.89925544 17.80439600 22.72752372 C 29.16429259 20.12885101 22.34592926 C 31.32671716 16.21132930 21.57369405 C 32.45165381 16.93557787 20.82366654 C 32.52311456 19.30154181 20.93060879 H 31.05415637 18.90650802 19.29076135 H 31.59979057 15.10433075 24.25737558 H 31.56637719 17.29552581 25.62087625 H 33.00858330 16.26970241 25.77159528 H 32.16556870 19.42502578 25.66620615 H 29.27214788 15.73398283 23.20873447 H 29.74443803 16.89483840 24.46026761 H 27.85810828 17.62191049 23.04613933 H 28.91063699 17.72942065 21.62526085 H 28.84048607 19.97790295 21.30170012 H 30.39814542 16.35916064 21.00654784 H 31.52427084 15.11949674 21.57062177 H 33.27173261 19.22304904 21.73303503 Br 33.91843871 24.43973333 25.38196409 Br 29.10835494 25.31244040 21.12114737 Br 33.28165152 24.55674164 21.34606821 O 30.15235186 20.74486392 24.94371665 C 33.87859877 20.32427988 24.66007036 C 35.44872805 22.51668772 23.90020574 C 34.34353423 22.69507353 24.74191692 C 33.56064564 21.61653862 25.11518170 C 29.45220662 21.48440207 22.76310017 C 29.95943797 21.74404380 24.06723898 C 30.26286091 23.06244237 24.43392495 C 30.03313970 24.11024713 23.55166241 C 29.48562712 23.85355479 22.28981226 C 29.21162887 22.55796697 21.88739719 C 32.16528803 20.62628039 20.46837200 C 31.26762651 20.78686883 19.37395706 C 31.02199834 22.07474768 18.87445203 C 31.63147549 23.18255671 19.44944277 C 32.48510826 23.02068084 20.54734996 C 32.75466769 21.76136202 21.05464016 H 29.83939098 19.89294759 24.45623911 H 36.04493789 23.37503103 23.59688407 H 32.69341581 21.74757474 25.75927299 H 30.67244536 23.25767123 25.42354710 H 30.27637527 25.12979578 23.84398618 H 28.81270669 22.35657227 20.89446792 H 30.34932798 22.18767799 18.02519015 H 31.43462397 24.17800857 19.05724931 H 33.43069545 21.63566431 21.89820379 O 35.34274610 18.91064113 23.37289970 H 34.65311152 18.27144242 23.78513767 H 32.96236172 15.77637517 23.34895771 H 32.71226909 16.34546049 19.93132935 H 33.35311337 17.00044065 21.45911407 C 35.01185361 20.13196547 23.82112762 C 35.77986796 21.24501855 23.44579471 H 36.63697290 21.09428378 22.79109254 NAME = C5H6S4:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C5H6S4/c1-2-7-5-3-4(6)8-9-5/h3H,2H2,1H3 # SMILES : CCSc1cc(=S)ss1 # Smarts: Unknown # Reference code: SAZXEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.30429513 34.79089490 26.87561768 H 24.61906283 33.17154042 26.22070054 H 25.74006235 34.50868745 25.87110042 H 25.22722786 33.29799628 28.67435753 H 29.42291532 30.82334960 28.21357539 C 29.68822551 31.15683890 30.34138245 C 29.05660000 31.36368129 29.08537498 S 30.96169256 30.18843930 30.77526862 S 27.18352325 32.53502891 27.48416426 C 25.87888290 33.74079759 27.90891560 H 26.35322737 34.64078185 28.32323718 S 27.49274659 33.05085251 30.45223018 S 28.95625144 32.11438544 31.62381332 C 27.99926649 32.23785110 28.99513604 NAME = C31H34O4:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C31H34O4/c1-13-14(2)18(6)24(19(7)15(13)3)23-12-22-17(5)16(4)20(8)25-21(9)26(30(32)34-10)29(31(33)35-11)28(23)27(22)25/h12H,1-11H3 # SMILES : COC(=O)c1c2C(=Cc3c2c(c(c1C(=O)OC)C)c(c(c3C)C)C)c1c(C)c(C)c(c(c1C)C)C # Smarts: Unknown # Reference code: ABUMAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.56133700 34.94919412 33.20245702 C 26.51851218 35.82435108 33.45267697 C 25.36691026 35.94514756 32.49280627 H 27.23453554 33.79798557 31.26676650 H 27.97049694 29.89727466 33.05822823 H 25.53114914 35.32598550 31.60488677 H 25.22069043 36.98179736 32.15673626 H 24.41972207 35.62172612 32.95052199 C 26.59223998 36.63008689 34.64029781 C 25.45604781 37.59136842 34.91003949 H 25.24265407 37.68809296 35.98042282 H 25.66996478 38.60295715 34.52704932 H 24.53091832 37.26090479 34.42680298 H 27.21108569 38.51277150 36.34852850 C 31.62530350 29.17784727 29.31932706 C 30.05873138 28.49159284 31.69696622 H 30.98675487 28.70266711 28.55631243 H 32.50454595 29.57379826 28.79929824 H 31.97736306 28.38057394 29.98353809 H 30.08565522 27.78988156 30.85605943 H 30.87925381 28.21790825 32.38077007 H 29.12597206 28.31052668 32.24210154 O 32.34035706 33.01488982 32.94033379 C 29.55324909 33.89161671 33.67553070 C 29.03897962 33.35492503 32.40126201 C 33.26178286 32.04622789 32.40035212 C 29.66223563 32.28537510 31.58498100 C 30.37143547 32.61751837 30.41379889 C 30.96039353 31.59524884 29.64687307 C 30.89298809 30.25719444 30.08333071 C 30.16855676 29.92830885 31.24562502 C 29.55151078 30.94407144 32.00324100 C 30.55446819 34.06251912 30.01900904 C 31.68338923 31.94437111 28.36694951 C 28.79452060 30.59725307 33.26154469 H 33.60542766 32.47167449 31.45368097 H 32.75094336 31.09235286 32.22750150 H 34.10446045 31.89501659 33.08714003 H 29.96510498 34.32724641 29.12690705 H 30.24392521 34.73488766 30.82391942 H 31.60573107 34.28231788 29.78621245 H 31.58129622 31.15608989 27.61204782 H 31.29550226 32.86836372 27.92486205 H 32.76397665 32.09790989 28.52897511 H 29.45035028 30.12367629 34.00611217 H 28.35704653 31.48571686 33.72601436 O 31.85177719 33.39607074 37.70942625 O 33.08009056 34.07342933 35.92645626 O 31.89759314 31.58129945 34.64620833 C 29.81745309 35.22711994 36.19180384 C 30.75039280 34.28290668 35.73396672 C 30.66273593 33.63955102 34.46070614 C 27.67629460 36.57020134 35.52997490 C 28.71716837 35.58419799 35.32569386 C 28.61818200 34.84986996 34.13724273 C 29.98603120 35.80618037 37.57396422 C 31.91111815 33.86997706 36.59299617 C 34.24851074 33.51933881 36.56340046 C 31.69175559 32.62548983 34.05688561 C 27.74833601 37.60152514 36.63018956 H 30.64593115 35.18335800 38.18089935 H 30.41409305 36.81920111 37.54126004 H 29.02652612 35.87505211 38.09701753 H 35.09217544 33.82220165 35.93706784 H 34.16710488 32.42538656 36.60182291 H 34.36033212 33.91055017 37.58160454 H 28.78011515 37.89282134 36.84217629 H 27.30932250 37.24881355 37.57730436 NAME = C32H29NO3S:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C32H29NO3S/c1-3-24-19-21-25(22-20-24)30(34)33-29(31(35)36-2)23-37-32(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h3-22,29H,1,23H2,2H3,(H,33,34)/t29-/m0/s1 # SMILES : COC(=O)[C@@H](NC(=O)c1ccc(cc1)C=C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ABUQOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.96033088 34.95077183 34.62801356 S 39.50795758 31.03634667 33.14396572 N 41.18142483 28.36027308 33.90765726 H 42.12944854 28.72050472 33.91140156 C 40.40812574 28.43106283 32.69694792 H 39.38612532 28.13209847 32.98038781 C 40.37709772 29.84308403 32.07510347 H 39.87957670 29.78811306 31.10016238 H 41.40359712 30.19897880 31.91213155 C 42.03060819 31.50050694 35.17628738 C 43.16575527 30.91237497 35.72123859 H 43.16797002 30.61754732 36.76996048 H 39.40050476 32.12342635 30.80262127 C 40.84808964 27.44326440 31.60825245 O 40.24380454 27.28704070 30.56800135 O 41.99082987 26.79207911 31.92878558 C 42.44976383 25.85036915 30.93478924 H 43.36807352 25.42110316 31.34413073 H 42.64863691 26.36008224 29.98418148 H 41.69730814 25.06959515 30.77157753 C 43.28473384 27.96196816 38.50002245 C 43.73612327 27.53290888 37.23960115 H 44.76888496 27.19672099 37.13368952 C 42.89488835 27.53219397 36.13072351 H 43.27359145 27.19143897 35.16655306 C 41.56427889 27.94622018 36.25538013 C 41.09029449 28.33855152 37.51551618 H 40.04544339 28.63247539 37.60949830 C 41.93739689 28.36058037 38.61375032 H 41.54653002 28.68647649 39.57740716 C 40.61765182 27.97541995 35.09650294 O 39.42898737 27.67771401 35.21057739 H 41.14794887 31.63629575 35.79957449 C 44.22579662 27.96739519 39.62416274 H 45.22359279 27.58969873 39.38149279 C 43.99790172 28.38033624 40.88017167 H 43.03542106 28.77412305 41.20762546 H 44.78410479 28.33573282 41.63191457 C 40.70959939 32.48032092 33.23669910 C 41.99331880 31.89913449 33.82773654 C 44.28639528 30.66547296 34.92096520 H 45.16843095 30.18790385 35.34689120 C 44.25540473 31.02545948 33.57614535 H 45.11639231 30.83361122 32.93551307 C 43.12241788 31.64577966 33.03717086 H 43.12546401 31.94115076 31.98897940 C 40.92149818 33.18782988 31.88446820 C 40.16309556 32.89892293 30.74735465 C 40.35273357 33.60530818 29.55692861 H 39.74722492 33.35753791 28.68499413 C 41.30373451 34.62035632 29.48459192 H 41.45344188 35.17185148 28.55661530 C 42.05735933 34.93078404 30.61932324 C 41.86473567 34.22673933 31.80468853 H 42.45355723 34.49422848 32.68171069 C 40.01734154 33.50792010 34.15148742 H 41.81445763 34.10053135 35.19658574 C 40.74804705 34.27769307 35.06696995 C 40.12632388 35.27301867 35.82099944 H 40.71675477 35.85766096 36.52669186 C 38.76109629 35.51804504 35.67674043 H 38.27451816 36.29156530 36.27052753 C 38.02651306 34.76614649 34.75928663 C 38.65014969 33.77914706 33.99809750 H 38.06844885 33.21567945 33.26927002 NAME = C31H28F2O2:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C31H28F2O2/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28H,1-2H3/t27-,28-/m1/s1 # SMILES : FC(c1ccccc1)(c1ccccc1)[C@@H]1OC(O[C@H]1C(c1ccccc1)(c1ccccc1)F)(C)C # Smarts: Unknown # Reference code: ACEYIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.62084605 22.09079583 26.64971712 H 33.19893578 22.47606639 27.48972718 C 31.23897423 22.28585760 26.60224404 H 30.73338420 22.82424831 27.40377454 C 30.50837929 21.77598968 25.52916900 H 29.42726376 21.91033727 25.49012183 C 31.15512913 21.08473761 24.50303974 C 30.53794214 25.34204651 18.37614383 C 30.39372989 25.12251222 19.74525818 H 29.74156423 25.76467668 20.33724072 C 31.09226710 24.08882030 20.37172347 H 30.98363480 23.95382625 21.44618594 H 28.86445744 19.32922045 20.17692388 H 30.02404945 21.46553106 20.60744590 F 32.28364592 19.46538644 22.65450407 C 34.23975695 19.13523284 23.92178507 C 35.60000512 19.12547550 23.59822531 H 36.02554788 19.91814888 22.98660158 C 36.43369076 18.11439036 24.08355013 H 37.49318123 18.12396203 23.82736753 C 35.91812055 17.10099557 24.88906641 H 36.57047445 16.31255965 25.26450934 C 34.55927487 17.10389823 25.21521721 H 34.14551758 16.31649826 25.84526536 C 33.73045663 18.11581259 24.74024652 H 32.67201747 18.11866785 25.00035582 C 31.97346277 18.48162283 19.09037772 H 32.52388836 17.64808728 18.65407028 C 30.61988368 18.34411491 19.39316251 H 30.10550125 17.40381412 19.19596193 C 32.07358267 23.47807894 18.25553412 H 32.72696889 22.83165042 17.67138951 C 31.38488256 24.51674020 17.63345948 H 31.50645502 24.67917101 16.56243759 F 33.95582350 22.01471001 19.64203626 O 33.37213559 23.46065524 22.16403745 O 34.87220979 21.96104758 23.01519009 C 34.70827784 23.34737797 22.66682715 C 33.87993267 21.16944735 22.37530451 H 34.33096979 20.55831271 21.57792460 C 32.87421810 22.18703133 21.77740217 H 31.88471176 22.06357131 22.24161749 C 34.80892141 24.18579021 23.93315282 H 34.69635694 25.24916184 23.68880326 H 34.02078728 23.89293647 24.63416114 H 35.78763177 24.03788135 24.40605200 C 35.73803387 23.75194829 21.61227134 H 35.66182862 23.10981484 20.72962619 H 35.56704396 24.79080247 21.30319241 H 36.75009302 23.67103749 22.02917518 C 33.25825328 20.18084509 23.40751128 C 32.54217454 20.89678226 24.54020332 C 33.26820692 21.39755155 25.62844033 H 34.34446107 21.23952655 25.67267592 H 30.58177050 20.66915480 23.67578937 C 32.66735092 22.06403935 20.24308473 C 31.93834592 23.25496995 19.63214722 C 31.94673915 20.76177414 19.90971372 C 32.63557152 19.68294496 19.34825670 H 33.69261770 19.78452615 19.11187526 C 29.92554118 19.42228634 19.94549691 C 30.58234766 20.62433758 20.19590509 NAME = C26H16N4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C26H16N4/c1-17-9-8-14-30-25-23(19-12-6-3-7-13-19)22(18-10-4-2-5-11-18)20(15-27)21(16-28)24(25)29-26(17)30/h2-14H,1H3 # SMILES : N#Cc1c(c2ccccc2)c(c2ccccc2)c2c(c1C#N)nc1n2cccc1C # Smarts: Unknown # Reference code: DORVAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 34, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.65597851 52.14860350 53.26877017 C 33.30521668 52.24105123 52.82065667 H 32.46992606 52.35709935 52.12976850 C 34.59334469 52.30907418 52.33611960 C 33.03749319 52.01523461 54.19738334 C 34.93451203 52.53133822 50.89597620 H 34.02821414 52.63779874 50.28928149 H 35.53160269 51.69666137 50.50316692 H 35.55330162 53.43128152 50.77510853 C 36.92501498 51.61167655 56.62951441 N 35.35334907 51.94880127 54.63831760 C 38.29477999 51.47167069 56.92440538 C 35.90305300 51.53150864 57.70858442 C 37.54264714 51.94575180 54.24297413 C 36.58187453 51.82816302 55.28749805 C 34.05794070 51.86931776 55.09302447 H 33.91646043 51.69327194 56.15348431 C 35.58859325 50.30536144 58.30876263 H 36.10535316 49.40284981 57.98404273 H 32.01360019 51.95265293 54.55818501 C 35.24512519 52.69188485 58.14161628 H 35.49276759 53.64938450 57.68219902 C 34.62867404 50.24074905 59.31836747 H 34.39335613 49.28113661 59.77796521 C 33.97696856 51.39958385 59.74374744 H 33.23093566 51.34779438 60.53624345 C 34.28908332 52.62639337 59.15458748 H 33.79062733 53.53660951 59.48736301 C 39.89205832 51.95155058 53.52552125 N 40.68827604 52.05359383 52.68138642 C 39.26872641 51.58249186 55.89267908 C 38.91376697 51.82794775 54.54903432 C 40.65180429 51.47393142 56.23008066 N 41.78169143 51.38842291 56.49989246 C 38.73711100 51.21052658 58.32197863 C 38.60376475 52.19342479 59.31200923 H 38.18919002 53.16645799 59.05010895 C 39.28572370 49.96800924 58.66770361 H 39.40007097 49.20005448 57.90241142 C 39.00506087 51.93613271 60.62165947 H 38.90130907 52.71176241 61.38017802 C 39.68421889 49.71069301 59.97843740 H 40.10999981 48.74022190 60.23224692 C 39.54281200 50.69315412 60.95919247 H 39.85706304 50.49304931 61.98327599 NAME = C22H20N2O10S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C22H20N2O10S/c1-9(25)34-19-16-12-6-5-11(12)15(17(21(26)32-2)18(19)22(27)33-3)20(16)35-14-7-4-10(23(28)29)8-13(14)24(30)31/h4-8,11-12,15-16,19-20H,1-3H3/t11-,12+,15-,16+,19+,20+/m0/s1 # SMILES : COC(=O)C1=C(C(=O)OC)[C@H]2[C@H]([C@@H]([C@H]1OC(=O)C)[C@H]1[C@@H]2C=C1)Sc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: ACNODC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.47528339 20.65974514 23.76489762 C 34.28114830 20.19147682 24.57437778 C 33.70303627 21.40500414 24.60904735 H 37.21351646 19.93953587 24.94566528 H 35.59698071 20.20682100 22.77239127 H 34.00859037 19.21485903 24.97405301 H 35.80607667 21.54707576 26.24788165 S 38.04795467 22.45090309 26.37038056 O 37.49235910 24.75064116 24.23951489 O 35.69035870 26.08331272 23.85168191 C 34.80288540 22.09079472 23.81900038 C 35.78669442 22.98643817 24.60784989 C 36.50617227 21.96184431 25.51160559 C 37.81331335 22.68519572 23.10314007 C 36.77279196 23.63808316 23.63020691 C 36.81123075 25.93478381 24.29106350 C 37.62789208 26.99263259 24.98299841 C 37.53427141 23.79111263 27.36065696 C 36.17956108 24.00894928 27.70496425 H 32.78002518 21.78858428 25.04457964 H 34.50450413 22.54120408 22.86257108 H 35.26298577 23.77846867 25.15429627 H 36.20835490 24.04842707 22.77749447 H 35.42814837 23.28750311 27.39695649 H 37.60491714 27.91037823 24.38448849 H 38.66038519 26.67511477 25.15393824 H 37.15650083 27.22121124 25.94834316 O 37.18086238 27.99862222 30.01647489 O 35.10344332 27.31380698 29.90721426 N 36.30760394 27.20473446 29.65993325 C 38.45985803 24.75876012 27.82998643 C 38.07070057 25.87252629 28.56399539 C 36.73030188 26.03432569 28.87290825 C 35.77771179 25.10333337 28.44908425 H 38.81256533 26.60138341 28.87984673 H 34.73385589 25.24962887 28.71731940 O 38.79524858 19.23551789 23.41772397 O 39.41370267 20.68829030 21.78911979 C 37.82639510 21.38135475 23.46123441 C 38.76365445 20.44028611 22.78698034 C 39.67862876 18.26414459 22.82218822 H 39.57052631 17.36190735 23.42989551 H 39.39117121 18.06992843 21.78163957 H 40.71444131 18.62404116 22.84498381 O 39.98083606 23.43286746 22.54413781 O 38.32167060 23.68982976 21.00471016 O 40.29652281 23.50951045 27.23099121 N 39.88594411 24.64060925 27.52095611 C 38.72783435 23.29425827 22.07915597 C 40.92770845 23.96927043 21.59533031 H 41.85713872 24.09766676 22.15569559 H 40.57560543 24.92815916 21.19664305 H 41.06618234 23.25900608 20.77078508 O 40.58004274 25.65862380 27.55776824 NAME = C22H24N4O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H24N4O4/c1-14(27)24-17-10-5-3-8-15(17)20(28)25-18-11-6-4-9-16(18)22(30)26-13-7-12-19(26)21(29)23-2/h3-6,8-11,19H,7,12-13H2,1-2H3,(H,23,29)(H,24,27)(H,25,28)/t19-/m0/s1 # SMILES : CNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)C # Smarts: Unknown # Reference code: ADOGIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.00682947 21.65248756 32.87592564 N 40.47859965 21.82349788 31.06419060 C 41.07163747 22.26093988 32.21965548 C 39.99157768 20.51103228 30.84971732 C 39.18314735 19.87359499 31.81036888 C 38.69705691 18.59116014 31.53373161 C 38.98459806 17.95420200 30.32719984 C 39.77984878 18.59721833 29.37935296 C 40.28899083 19.86687839 29.64618284 C 38.68120665 20.61524008 33.02038439 H 40.29877491 22.51506658 30.34302105 H 38.04956107 18.10222126 32.26186677 H 38.58111853 16.96245960 30.12664473 H 40.01353468 18.10899531 28.43394555 H 40.93311489 20.36816062 28.92355734 O 38.10870437 22.68607020 36.71044143 N 38.93565337 20.09620095 34.24158480 N 40.00471928 22.49272938 35.45350573 C 38.32073306 20.66750533 35.45253933 C 38.64816008 19.60636165 36.52201242 C 40.00065916 19.04617598 36.06224925 C 39.84999199 18.97456380 34.53987254 C 38.80371979 22.06471695 35.90654335 H 40.49499806 21.98048899 34.71857283 H 37.24222431 20.78623749 35.29346853 H 37.88076356 18.81870999 36.50813742 H 38.66455138 20.04239463 37.52640915 H 40.23309091 18.06713686 36.49742049 H 40.81194320 19.73620761 36.33181134 H 40.79218651 19.10472551 33.99470452 H 39.39867958 18.01678870 34.23858554 O 38.04360579 26.02826099 30.70089986 N 38.90465767 24.21726722 31.84001605 C 37.89297534 24.91945651 31.20175766 C 40.20428846 24.67180988 32.11653112 C 41.24677375 23.73841798 32.34201875 C 41.76305567 26.46441570 32.62189986 C 40.49014625 26.04219389 32.25453385 C 36.56404021 24.19078756 31.18484492 H 38.64602889 23.28313500 32.18412047 H 39.69784701 26.76175938 32.07383935 H 36.65483561 23.11532171 31.37391269 H 35.92427678 24.62113231 31.96848390 H 36.07626901 24.37413155 30.22158767 C 40.52987160 23.79392093 35.82774742 H 40.28798137 23.99682488 36.87697660 H 40.10135633 24.60223577 35.21522812 H 41.61599744 23.79325345 35.68917031 C 42.51054522 24.18677010 32.75049062 C 42.78133138 25.54264370 32.88097868 H 43.27896693 23.44087640 32.95211905 H 43.77293885 25.87927188 33.18020382 H 41.95539934 27.53248961 32.72367193 NAME = C29H30NO2P:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C29H30NO2P/c1-28(2)18-9-19-29(3,4)30(28)33-31-24-16-14-20-10-5-7-12-22(20)26(24)27-23-13-8-6-11-21(23)15-17-25(27)32-33/h5-8,10-17H,9,18-19H2,1-4H3 # SMILES : CC1(C)CCCC(N1P1Oc2ccc3c(c2c2c(O1)ccc1c2cccc1)cccc3)(C)C # Smarts: Unknown # Reference code: AFOCUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.92059735 30.05227499 33.56886591 H 35.19894760 29.36001353 32.77269976 H 32.81738033 29.93161132 33.16731593 P 39.07205797 31.44601217 38.36943775 O 38.96947437 32.12993404 36.83549440 O 37.49011248 31.76221773 38.90571580 C 37.94425750 31.64463382 36.03792839 C 38.28374824 30.72735007 35.02076722 H 39.32728780 30.43346594 34.91649513 C 37.30631012 30.23645416 34.18951501 C 35.94946562 30.60311905 34.37558602 C 33.59813721 30.36610366 33.79129699 C 33.25378145 31.23947122 34.84689628 H 32.20525042 31.46446048 35.04201414 C 34.23040973 31.80464201 35.63872886 H 33.94820147 32.46848023 36.45343398 C 35.60624722 31.52822425 35.41930451 C 36.64611169 32.10346172 36.22520025 C 36.36461136 33.11790347 37.27047778 C 35.72035963 34.36494330 36.97376764 C 35.45238674 34.78593588 35.64384318 H 35.74678992 34.14236724 34.81683587 C 34.84055041 35.99437922 35.38679234 H 34.65442047 36.29526431 34.35575740 C 34.45967056 36.84862602 36.44536603 H 33.96942791 37.79780471 36.23002918 C 34.72706775 36.48335519 37.74648759 H 34.45771974 37.14305033 38.57292339 C 35.37128693 35.25552609 38.04486232 C 35.69776993 34.89772583 39.37780008 H 35.41184827 35.56716202 40.19025058 C 36.39874401 33.74631672 39.64037914 H 36.69832069 33.47348398 40.65128734 C 36.75926809 32.87994016 38.58367729 H 39.68609597 30.04655684 40.45720002 H 39.20438268 31.47768715 41.39825337 C 39.43290881 34.75742316 38.04656034 H 38.66186785 34.85216817 38.81884643 H 38.97219545 34.37335530 37.13520429 H 39.81436208 35.76506981 37.83024983 N 40.13825518 32.56012344 39.09508080 C 40.96903027 31.83159260 40.15030805 C 41.59464981 32.82733407 41.14698606 H 40.79459192 33.21462302 41.79904821 H 42.27721769 32.25452336 41.79195108 C 42.29631414 34.00487015 40.49618242 H 42.71246016 34.67253157 41.26472555 H 43.14909683 33.67417260 39.88321214 C 41.26660215 34.74281431 39.65993787 H 41.70425978 35.62766412 39.17505793 H 40.47168749 35.11122528 40.32905106 C 40.60755345 33.89763808 38.54565959 C 40.06278511 30.91728947 41.00616179 H 40.64701799 30.54184231 41.85898164 C 42.06816302 30.96497311 39.50007165 H 42.81464810 31.56712346 38.96988750 H 41.62471748 30.26632648 38.77823821 H 42.59338003 30.37571607 40.26521074 C 41.61041783 33.70070415 37.38678801 H 42.54217441 33.22737477 37.71796868 H 41.87091151 34.67593690 36.95171916 H 41.17375977 33.08132815 36.59672039 NAME = C15H11NO2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2 # SMILES : O=C1C(=O)c2c(N1Cc1ccccc1)cccc2 # Smarts: Unknown # Reference code: MEHROH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.74741614 21.52733585 26.71775864 C 32.48433283 22.34228307 25.61087246 H 33.21886061 20.55644822 26.56451815 H 32.74881933 22.00004054 24.61162748 C 32.42851071 21.92045766 28.02521897 C 33.39413196 21.85174654 31.77162386 C 34.70792461 21.70369727 32.21991113 H 32.65914965 21.27495584 28.87009055 H 31.02065836 22.23575669 30.75386656 H 32.68676658 21.02717059 31.88105061 H 35.02239359 20.76586235 32.67772861 H 36.64401187 22.63823305 32.41888092 C 31.88644659 23.59143682 25.79251725 H 31.67016801 24.24925637 24.95074362 O 30.55050758 26.21319166 26.99823337 N 31.41273536 23.77529902 29.38820479 C 31.83015677 23.16424503 28.19359044 C 31.56316816 23.99517592 27.08431054 C 30.94176923 25.22647412 27.58579502 C 30.86734041 25.02980175 29.14530954 C 31.53868555 23.20647551 30.71960189 C 32.97258884 23.04731330 31.18159385 C 35.61643330 22.75223910 32.07449054 C 35.20324430 23.94859283 31.48322933 C 33.88966316 24.09596903 31.04093731 H 30.99274431 23.89799528 31.37896713 H 35.90749867 24.77243981 31.36837140 H 33.57297397 25.03431557 30.58384424 NAME = C12H10ClNO3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H10ClNO3/c1-16-12(15)10-9(7-13)17-11(14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3 # SMILES : COC(=O)c1nc(oc1CCl)c1ccccc1 # Smarts: Unknown # Reference code: RUYBAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 14.88284740 20.53551636 27.09612867 C 13.71416615 20.98844543 27.67406596 C 13.72069710 22.36703216 27.69907646 C 12.69786547 20.02840353 28.16031515 O 12.80011939 18.82284236 28.10528095 O 11.62167663 20.68074205 28.68842934 C 10.59080868 19.81835404 29.20942343 H 9.82206323 20.48920057 29.60241344 H 10.18089372 19.18242971 28.41509892 H 10.99036487 19.18039287 30.00707026 C 12.80948372 23.41527918 28.17935532 H 11.79510694 23.02594039 28.27550797 H 12.83125954 24.29187148 27.52437194 Cl 13.28447061 24.01951516 29.83514326 C 15.55554230 21.61289204 26.79570193 C 16.86116631 21.71409618 26.16433516 C 17.53031290 20.53440275 25.79503666 H 17.05273602 19.57561087 25.99090970 C 18.78113824 20.60557780 25.19116549 H 19.29567398 19.68790624 24.90736017 C 19.37753570 21.84647098 24.94863404 H 20.35783338 21.89809465 24.47535070 C 18.71530661 23.02020933 25.31493882 C 17.46277554 22.95975268 25.92072176 H 16.94835110 23.87487582 26.20936937 H 19.17785431 23.98915863 25.12897646 NAME = C24H26N2O4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C24H26N2O4/c1-3-25-21(27)15-11-10-14-16(19(15)23(25)29)12-17-20(24(30)26(4-2)22(17)28)18(14)13-8-6-5-7-9-13/h5-10,15-20H,3-4,11-12H2,1-2H3/t15-,16+,17+,18-,19-,20+/m1/s1 # SMILES : CCN1C(=O)[C@@H]2[C@H](C1=O)CC=C1[C@@H]2C[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1c1ccccc1)CC # Smarts: Unknown # Reference code: AGUPEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.06804332 28.80321193 26.86019359 N 14.28221637 28.26973122 26.46476963 C 14.70303612 24.86926162 27.44184652 H 13.96785315 24.04243215 27.41357915 C 14.19077912 25.90135486 26.40242825 H 14.18469286 25.43163320 25.40655960 C 15.08297121 27.14320208 26.30511935 C 12.94199954 27.97091631 26.70431223 C 12.79729011 26.45419329 26.77018688 H 12.02889690 26.15950002 26.04276074 C 12.33086909 26.04185848 28.19438258 H 11.91639372 25.02070471 28.13400319 H 11.50702554 26.69702725 28.50199965 C 13.47592108 26.08535021 29.16617209 H 13.35823885 26.60674922 30.11508302 C 14.79726726 29.63260868 26.39428159 H 14.17030175 30.23891233 27.05987399 C 14.77789775 30.18680748 24.97140310 H 15.17082365 31.21172809 24.96320111 H 13.75455772 30.21113829 24.57625777 O 15.40799259 21.33666806 27.49098997 N 15.17735740 22.03738726 29.68084240 C 15.66516796 22.12694829 28.38212090 C 14.33998903 20.93756058 30.14679681 H 13.69219710 21.34483685 30.93306174 C 15.16292312 19.76389843 30.67438174 H 14.49549992 18.96062982 31.01237485 H 15.81281250 19.35845784 29.88872036 H 15.78242036 20.07333501 31.52528966 O 15.37411947 23.10344430 31.71097233 O 16.28683220 27.18881415 26.11194592 C 15.92991637 25.49847401 29.59808712 H 16.66856729 25.98014196 28.93312870 C 16.46889056 24.03047470 29.69086751 H 17.45782180 24.07676867 30.16760266 C 15.62451508 23.06045625 30.52061400 C 16.54269502 23.37197839 28.28661507 H 17.56364064 23.02226159 28.07431194 C 16.07700144 24.26797639 27.12913967 H 16.02356929 23.66114099 26.21494315 H 16.81395442 25.05744483 26.94034363 C 14.63795573 25.51209519 28.81683144 H 15.82020877 29.60422873 26.79027119 H 15.40188281 29.57743010 24.30557427 C 15.96261819 26.32565547 30.86736286 C 15.12971432 26.10477574 31.97421957 H 14.43397703 25.26998240 31.97537781 C 16.86165284 27.40038942 30.92142497 H 17.51078231 27.59286711 30.06459337 C 15.20325899 26.93165268 33.09499911 H 14.55027373 26.73790206 33.94613548 C 16.10614938 27.99519414 33.13562966 H 16.15992472 28.63754795 34.01457791 C 16.93900233 28.22809724 32.04150979 H 17.64873658 29.05537434 32.05650420 NAME = C13H18O3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H18O3/c1-12(2)7-4-5-8-10(12)13(8,9(14)6-7)11(15)16-3/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-,13-/m0/s1 # SMILES : COC(=O)[C@]12C(=O)C[C@H]3C([C@@H]2[C@@H]1CC3)(C)C # Smarts: Unknown # Reference code: AHEWAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.22796322 46.70131441 43.03876201 C 48.40820998 47.69610460 42.96753857 H 46.34169149 47.14034807 42.56312271 H 47.46784506 45.80183212 42.45427814 H 49.35081575 47.16375691 42.76925992 H 48.26466909 48.36903702 42.11130770 C 47.62159887 48.48752663 45.35663772 C 49.03648330 47.91178742 45.53934983 C 49.25790808 46.43048505 45.48899984 C 48.06444083 45.55639144 45.12513889 C 46.87778204 46.28931470 44.47966770 C 46.44778691 47.52158099 45.32980989 C 48.57778966 48.55332040 44.21388031 C 46.07795897 47.11211802 46.76772752 C 45.23127007 48.23362732 44.70726523 H 47.45046980 49.41921121 45.90142163 H 47.76113874 45.06478858 46.06292055 H 46.02358841 45.59388048 44.44039965 H 49.07406871 49.51268174 44.06312472 H 46.93201397 46.70826760 47.32491445 H 45.27991615 46.35524153 46.76682642 H 45.70926533 47.98271142 47.32784381 H 44.39217615 47.53459317 44.57820379 H 45.45907710 48.67751718 43.73078189 H 44.88930348 49.04584001 45.36349085 C 49.95377932 48.74449638 46.38561316 C 51.06235898 48.86515542 48.46340915 O 50.35648384 45.94164991 45.69880265 O 50.18246338 48.14742605 47.57673141 O 50.38039897 49.84390350 46.08552640 H 51.14452398 48.24088526 49.35718946 H 50.64468298 49.84843993 48.71364038 H 52.04637339 49.00159317 47.99838424 NAME = C26H38N2O2:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C26H38N2O2/c1-25(2,3)21-7-9-23(29)19(15-21)17-27-11-13-28(14-12-27)18-20-16-22(26(4,5)6)8-10-24(20)30/h7-10,15-16,29-30H,11-14,17-18H2,1-6H3 # SMILES : CC(c1ccc(c(c1)CN1CCN(CC1)Cc1cc(ccc1O)C(C)(C)C)O)(C)C # Smarts: Unknown # Reference code: AHOPOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.33557707 20.80256698 16.56457979 N 34.08458757 20.95553975 16.21598746 C 33.14855804 22.84497558 17.51492229 C 31.92893660 22.18676297 17.78989641 C 31.12723675 22.65144758 18.83393529 H 30.18662743 22.14046915 19.03783633 C 33.98410799 22.42156954 16.33260306 H 33.51247917 22.77554142 15.39994046 H 34.98490280 22.89565326 16.38475955 C 34.86177119 20.36201406 17.31064674 H 34.42123878 20.67812204 18.26545135 H 33.55576820 18.64628437 14.84283708 C 34.84645522 18.84431607 17.20827703 H 33.81040223 18.47419925 17.35598162 H 33.99463625 20.95732134 14.12564050 C 31.52877351 23.74419894 19.60128202 H 30.87216690 24.07290025 20.40488610 C 32.74328585 24.40370437 19.37068428 C 33.53216771 23.91952486 18.31627285 H 34.48759572 24.39823408 18.08932745 C 33.22397730 25.59742713 20.20888056 C 34.56998351 25.24507665 20.88095923 H 34.46033529 24.37114078 21.53757262 H 34.93113712 26.08743378 21.48885506 H 35.34678205 25.01117740 20.14094990 C 33.41240625 26.82723499 19.29258343 H 34.15574774 26.64051883 18.50631557 H 33.75383854 27.69511018 19.87542968 H 32.46714060 27.09478886 18.80106363 H 31.24616359 26.26453313 20.90044312 C 32.22198997 25.97322747 21.31317392 H 32.60645037 26.82910097 21.88480202 H 32.06299323 25.14849574 22.02173946 C 37.24413909 13.39902692 10.81610819 H 36.85967869 12.54315342 10.24448010 H 37.40313582 14.22375866 10.10754265 C 37.93735555 15.62805545 12.52800010 H 38.59396216 15.29935414 11.72439602 C 36.72284321 14.96855002 12.75859783 C 35.93396135 15.45272953 13.81300927 H 34.97853335 14.97402031 14.03995467 C 36.24215176 13.77482726 11.92040155 C 34.89614555 14.12717774 11.24832289 H 35.00579377 15.00111361 10.59170950 H 34.53499194 13.28482061 10.64042705 H 34.11934701 14.36107699 11.98833221 C 36.05372281 12.54501941 12.83669869 H 35.31038132 12.73173556 13.62296655 H 35.71229053 11.67714421 12.25385244 H 36.99898847 12.27746554 13.32821849 H 38.21996547 13.10772126 11.22883900 O 37.94491347 18.26132553 15.06783855 H 37.13055199 18.56968741 15.56470233 N 35.38154149 18.41671464 15.91329466 C 36.31757102 16.52727881 14.61435983 C 37.53719246 17.18549142 14.33938571 C 38.33889231 16.72080682 13.29534683 H 39.27950163 17.23178524 13.09144579 C 35.48202107 16.95068485 15.79667906 H 35.95364989 16.59671297 16.72934166 H 34.48122626 16.47660113 15.74452257 C 34.60435787 19.01024033 14.81863538 H 35.04489028 18.69413235 13.86383077 H 35.91036086 20.72597002 17.28644504 C 34.61967384 20.52793832 14.92100509 H 35.65572683 20.89805514 14.77330050 H 35.47149281 18.41493305 18.00364162 NAME = C27H23N3O8:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C27H23N3O8/c1-27(2,3)38-26(34)29-15-11-7-6-9-13(15)18-19-20(24(32)28(4)23(19)31)21(25(33)37-5)17-14(22(18)29)10-8-12-16(17)30(35)36/h6-12,21H,1-5H3/t21-/m1/s1 # SMILES : COC(=O)[C@H]1C2=C(C(=O)N(C2=O)C)c2c(c3c1c(ccc3)N(=O)=O)n(c1c2cccc1)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: AJAXAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.11797882 41.23089078 29.53686091 H 40.80867491 40.76929552 30.64634529 C 43.27519817 40.82933506 31.98250520 H 42.66971855 39.94686326 32.22799568 H 43.94473286 40.55946285 31.15524816 C 46.85455688 45.49430858 28.16266355 H 47.60776437 46.24937013 27.95233926 C 46.48209662 44.56336320 27.20124632 H 46.96190355 44.57935956 26.22331381 C 45.49247553 43.60453296 27.47086949 H 45.21375610 42.88752107 26.69901420 O 47.73542759 48.45657841 28.80826795 O 44.33579465 43.50282099 32.94715790 O 43.15125504 43.10864055 31.02477409 O 47.34928376 47.49614350 36.24226703 O 46.00551703 49.21396900 36.39890777 O 47.25810844 44.54419947 34.16527605 N 48.64636486 49.18106624 30.81074504 N 44.77586846 44.66997727 30.99361879 N 46.35329716 48.14084972 35.90632641 C 47.87973212 48.33369937 30.01228531 C 47.29012913 47.29915401 30.94146562 C 47.74766524 47.56492905 32.19294581 C 48.60718859 48.77579932 32.15469911 C 46.39353119 46.22741592 30.62720599 C 46.21854336 45.46446949 29.41246622 C 44.84638728 43.55272707 28.70351149 H 44.07356765 42.81699644 28.89911154 C 45.21406535 44.49695484 29.66386796 C 45.48905009 45.72937503 31.56936859 C 44.08512660 43.70273557 31.77897531 C 42.34786635 41.97279722 31.57166580 H 40.89592147 42.43310344 30.02028789 C 41.47740783 42.47636186 32.72301873 H 40.79516240 41.67545541 33.03734804 H 42.08245069 42.77516370 33.58477795 H 40.86845643 43.33060023 32.39910281 H 43.87777266 41.08894848 32.85849667 C 45.05936741 46.35794458 32.81837611 C 43.68087741 46.48754093 33.06702680 H 42.97306746 46.08842396 32.34148937 C 43.20706619 47.15268770 34.18863656 H 42.13566959 47.25140832 34.35590941 C 44.10746210 47.71117185 35.09005906 H 43.77510449 48.24963643 35.97455868 C 45.47238041 47.56779917 34.85962890 C 45.99126353 46.89916881 33.73952305 C 47.47069139 46.78744730 33.43265215 H 48.05727252 47.22477068 34.25213008 C 47.96236060 45.32969966 33.32847262 C 47.62137245 43.14948030 34.16163267 H 46.90181921 42.66411775 34.82534360 H 47.54472023 42.74068905 33.14701578 H 48.71562300 51.04436882 29.83910925 O 49.18084264 49.32407956 33.07942289 O 48.88214172 44.96032231 32.63339421 C 49.38867897 50.32239026 30.31829081 H 50.14378810 50.00687338 29.58738700 H 48.64603159 43.01848709 34.53053189 H 49.88009024 50.78904259 31.17842950 NAME = C29H22N4O5S2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C29H22N4O5S2/c1-17-10-22-14-23(11-17)38-27-16-25(31-29(33-27)40-3)36-21-9-5-7-19(13-21)34-18-6-4-8-20(12-18)35-24-15-26(37-22)32-28(30-24)39-2/h4-16H,1-3H3 # SMILES : CSC1=[N]=C2[CH]C(=N1)Oc1cccc(c1)Oc1cccc(c1)OC1=NC(=[N]=C(Oc3cc(O2)cc(c3)C)[CH]1)SC # Smarts: Unknown # Reference code: ASINIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.63024417 18.31091478 30.25229476 H 28.25150127 18.25877497 31.91469750 H 28.09515088 16.76026443 30.98706155 H 27.60082286 19.92456554 34.71689156 H 28.03956436 17.75857905 35.87834295 N 34.58774014 16.20608467 32.74689087 S 36.39099076 15.54189963 34.61550437 C 36.99564157 14.72766537 33.11781362 H 36.26384081 14.00589274 32.74144332 H 37.91202621 14.20691854 33.41972025 H 37.22375678 15.46115732 32.33796883 C 31.49784760 21.31017752 28.05761487 N 31.36473249 21.94578264 26.89661000 C 31.22816515 23.27393189 26.98726321 N 31.19141500 24.01020265 28.10748319 S 31.06052160 24.22787446 25.52223657 C 31.14959707 22.95642016 24.23871795 H 32.11015397 22.43267474 24.27201504 H 31.05135892 23.49506078 23.28886558 H 30.33292016 22.23522751 24.34414990 O 31.66087175 19.96246701 27.91784031 H 29.27130058 19.54173871 28.96119476 O 31.36538146 24.16239302 30.33047846 C 31.34354243 23.33831103 29.24197704 C 31.51481482 21.94919936 29.30042590 H 31.66973164 21.40683338 30.22703095 C 31.38091026 19.12262160 28.99234461 C 32.42880185 18.39789632 29.54934255 H 33.45475462 18.54846326 29.22142814 C 32.12286990 17.46127342 30.53513920 C 30.80963912 17.23481374 30.94129649 H 30.59995214 16.47336215 31.69177349 C 29.76696156 18.00395559 30.40605136 C 30.06351308 18.95022156 29.41951138 O 33.18814476 16.73177343 31.05892951 C 33.49247245 16.87061099 32.38583689 C 32.73576623 17.64174852 33.26599317 H 31.84956530 18.18265655 32.96028834 C 33.19780614 17.65673078 34.58571675 N 34.29744984 17.03457028 34.98754373 C 34.93941460 16.34157264 34.03176335 O 32.53845389 18.32711330 35.57747685 C 31.22970746 18.74366151 35.31845158 C 31.00752739 19.96068583 34.67443960 H 31.85283323 20.55797431 34.34101032 C 29.68743267 20.37048773 34.46226836 C 28.61748072 19.57759995 34.89361533 C 28.87376255 18.37145848 35.53847025 C 30.18345296 17.93857732 35.75835097 H 30.40248911 17.00035221 36.26385796 O 29.33736305 21.52506016 33.79751882 C 30.31310458 22.43589640 33.41727433 C 30.37198067 22.74951093 32.06025963 H 29.68712499 22.26243909 31.36976095 C 31.29944310 23.70317706 31.63449739 C 32.14388640 24.33842830 32.54589333 H 32.84796235 25.08407118 32.18203333 C 32.04630259 24.02421393 33.90017418 H 32.69129635 24.53140748 34.61660916 C 31.12954695 23.07566153 34.35199123 H 31.04327030 22.83671522 35.41032063 NAME = C20H26O6S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H26O6S/c1-13-4-7-15(8-5-13)27(23,24)26-18-11-9-16(19(22)25-3)17-10-6-14(21)12-20(17,18)2/h4-5,7-8,16-18H,6,9-12H2,1-3H3/t16-,17+,18-,20-/m0/s1 # SMILES : COC(=O)[C@H]1CC[C@@H]([C@@]2([C@@H]1CCC(=O)C2)C)OS(c1ccc(cc1)C)([O])[O] # Smarts: Unknown # Reference code: ASOSUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.84730307 12.57693368 25.80507726 C 8.10903151 11.66578302 26.79775882 C 8.99416860 10.51649194 27.29621220 C 8.22809048 9.54140135 28.21706457 C 6.94755099 9.03135694 27.57848725 O 5.83961587 9.11713431 28.06668857 O 7.19210525 8.43543680 26.37850269 C 6.03035446 7.90370127 25.71079125 C 9.12444570 8.35942429 28.63738193 H 8.26964331 13.47486215 25.55468198 H 9.01274745 12.02063045 24.86476435 H 7.74732361 12.25870513 27.65132239 H 7.21042704 11.25929301 26.31200343 H 9.30877423 9.93366388 26.41105206 H 7.89045703 10.07565441 29.11671080 H 5.30628947 8.70118251 25.50202593 H 6.40250949 7.46773150 24.77961510 H 5.54607273 7.13819004 26.32932690 H 9.34086161 7.74452343 27.75013096 H 8.58486491 7.71420488 29.34469789 C 10.30197669 11.05058392 27.96090779 C 10.03837231 11.93264551 29.19653199 C 11.06274541 11.89755279 26.91057407 O 10.62466140 14.14658040 26.19576852 C 11.14882120 9.81168000 28.33191973 O 12.38931225 10.26588659 28.96967671 S 13.78755068 9.54229595 28.56828312 O 13.54962186 8.13263909 28.33914163 O 14.70838255 10.00300810 29.57510557 C 14.17022535 10.31148269 27.01402428 C 13.91427640 9.63418823 25.82217244 C 14.12146399 10.29171207 24.60909774 C 14.57743878 11.61512192 24.56921805 C 14.77646397 12.33315742 23.26306211 C 14.84750582 12.26440158 25.78588366 C 14.64984223 11.62520159 27.00328299 H 9.39784491 11.44587547 29.94136866 H 9.55840359 12.87877674 28.91653032 H 10.98773428 12.18264796 29.68512266 H 11.38881633 11.24242742 26.08330744 H 11.96100375 12.35233544 27.34097007 H 11.41225811 9.28941063 27.39763515 H 13.56510141 8.60339256 25.85104798 H 13.92401652 9.76358239 23.67536977 H 14.55862457 11.68366032 22.40717532 H 15.80985477 12.69358085 23.16231386 H 14.12170970 13.21395932 23.19708162 H 15.21162967 13.29245869 25.77575072 H 14.85603828 12.13495754 27.94316895 C 10.43576630 8.83901185 29.26250468 H 11.09898550 7.98560974 29.45378128 H 10.25422924 9.32706694 30.23117496 NAME = C9H11NOSSe:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H11NOSSe/c1-9(2,3)10-8(11)7-6(13-10)4-5-12-7/h4-5H,1-3H3 # SMILES : O=c1c2sccc2[se]n1C(C)(C)C # Smarts: Unknown # Reference code: EBEZEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.54885942 44.98511625 44.89162643 C 35.43641163 45.35016684 42.63204342 C 35.74579612 43.03670237 43.54016767 H 35.57725370 45.02905821 45.40232546 H 35.31480701 44.94703227 41.61785565 H 35.84677560 46.36252677 42.56196909 H 34.44557654 45.40266229 43.10350263 H 35.58069319 42.60790727 42.54167198 H 34.76787921 43.10052612 44.03373827 H 36.36750557 42.35090516 44.13271983 Se 38.37681599 42.70950551 42.16849265 S 41.08846000 45.94076824 41.36962441 O 38.22153802 46.62083586 42.90908157 N 37.69260634 44.35983671 42.79427425 C 39.72452247 45.02939382 41.89353516 C 39.87288569 43.69245955 41.59109207 C 41.08829089 43.37911239 40.93207062 C 41.84095778 44.51758480 40.75154617 C 38.51245066 45.46935264 42.57139519 H 41.39832547 42.38892267 40.60825357 H 42.81548683 44.59457818 40.27901954 H 36.98219045 45.99000371 44.87180202 H 37.21165395 44.32573215 45.46760510 NAME = C24H28N6S2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H28N6S2/c31-23(29-15-7-8-16-29)27-25-21(19-11-3-1-4-12-19)22(20-13-5-2-6-14-20)26-28-24(32)30-17-9-10-18-30/h1-6,11-14H,7-10,15-18H2,(H,27,31)(H,28,32)/b25-21+,26-22+ # SMILES : S=C(N1CCCC1)N/N=C(/C(=N/NC(=S)N1CCCC1)/c1ccccc1)\c1ccccc1 # Smarts: Unknown # Reference code: ATUZIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.87564444 11.39128473 22.28469631 N 11.66215247 12.30239221 26.97077812 N 10.28398844 12.01691479 24.54051466 C 12.37751386 9.18519516 27.85730365 C 12.51324336 8.03842210 27.07550214 C 13.58358145 7.91880958 26.18622096 C 9.36305142 11.72099344 23.42962477 C 9.96663485 10.47709627 22.77598835 C 11.47020787 10.66488310 23.00455541 C 11.53628716 11.22971248 24.42534343 H 11.53562047 9.28721256 28.54198774 H 11.78018052 7.23621431 27.15938395 H 13.68852116 7.02244358 25.57529131 H 8.34537474 11.57969451 23.81439801 H 9.32842151 12.57892208 22.73856097 H 9.61431159 9.56786882 23.28533561 H 12.04872801 9.73781492 22.91050036 H 12.40992993 11.86659220 24.59976155 H 11.56137205 10.43084285 25.17810602 S 8.73095975 14.10320466 25.20030749 N 10.84981251 13.24560579 26.47458483 C 10.91194515 15.04093563 30.58685706 C 11.04632959 13.89322929 29.80455177 C 12.12403996 13.76127774 28.91816383 C 12.27721010 12.52238680 28.10177872 C 10.01741236 13.03782449 25.38049891 H 10.07105463 15.13179256 31.27419921 H 10.31804387 13.08577873 29.88492944 H 10.60447431 14.08097891 27.01523895 S 16.70349035 9.88433320 31.47404442 N 14.58463762 10.74193211 30.19976707 C 14.52250504 8.94660225 26.08749489 C 14.38812059 10.09430860 26.86980017 C 13.31041018 10.22626017 27.75618806 C 13.15724005 11.46515112 28.57257317 C 15.41703778 10.94971341 31.29385298 H 15.36339559 8.85574530 25.40015277 H 15.11640634 10.90175913 26.78942253 H 14.82997579 9.90655897 29.65911297 N 13.77229767 11.68514570 29.70357377 N 15.15046173 11.97062313 32.13383721 C 13.05693625 14.80234277 28.81704820 C 12.92120676 15.94911583 29.59884971 C 11.85086871 16.06872833 30.48813094 C 16.07139876 12.26654450 33.24472707 C 15.46781534 13.51044167 33.89836349 C 13.96424232 13.32265484 33.66979647 C 13.89816300 12.75782545 32.24900845 H 13.89882961 14.70032540 28.13236407 H 13.65426957 16.75132365 29.51496787 H 11.74592900 16.96509432 31.09906060 H 17.08907543 12.40784343 32.85995381 H 16.10602869 11.40861586 33.93579089 H 15.82013859 14.41966912 33.38901621 H 13.38572218 14.24972301 33.76385152 H 13.02452023 12.12094573 32.07459034 H 13.87307811 13.55669507 31.49624585 H 15.74207861 13.59147546 34.95664514 H 13.55880577 12.59625321 34.38965557 NAME = C22H36O2Si4:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C22H36O2Si4/c1-13-25(5,6)19-17(23)21(27(9,10)15-3)22(28(11,12)16-4)18(24)20(19)26(7,8)14-2/h13-16H,1-4H2,5-12H3 # SMILES : C=C[Si]([C]1C(=O)[C]([C](C(=O)[C]1[Si](C=C)(C)C)[Si](C=C)(C)C)[Si](C=C)(C)C)(C)C # Smarts: Unknown # Reference code: AVUFOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.01068999 25.72740825 21.27505418 H 13.65381714 29.26510313 19.35115762 H 10.32074638 22.69952052 20.65151343 H 8.02527790 22.20726089 21.27960855 C 9.55635061 25.68185527 19.29511018 H 10.24511019 25.81818581 18.45212120 H 9.36954811 24.60964253 19.42954879 H 8.60178181 26.16818710 19.04931806 C 10.55788755 28.28998983 20.56812142 H 10.96603914 28.59199284 19.59857802 C 10.30058486 29.25225763 21.46361664 H 10.47654659 30.30905191 21.24605911 O 12.86074823 26.81655221 19.38133698 Si 10.28262432 26.44810268 20.84969361 C 12.38250763 24.74925478 22.15204363 C 12.51585644 21.79592474 22.97306581 H 11.90671108 20.90020329 23.15649284 H 13.05435396 21.65189898 22.02653316 C 10.70060350 23.68495596 24.61741802 H 11.53458124 23.95423115 25.27789978 H 9.98327938 24.51391077 24.60679733 H 10.20158673 22.80031216 25.03758242 C 10.02185280 22.83662033 21.69814010 C 8.75236935 22.55399953 22.01828578 H 8.37437611 22.65837824 23.03872151 C 9.12415831 26.26698569 22.32148296 H 8.24061062 26.89905157 22.15420594 H 8.78291773 25.23473885 22.44482095 H 9.60027465 26.59211876 23.25590539 H 9.90272339 29.03628925 22.45815991 Si 11.38110150 23.30244188 22.90929657 C 14.52920571 26.40875203 20.97268949 C 14.39586394 29.36208041 20.15166336 H 15.00501077 30.25780064 19.96823532 H 13.85736826 29.50610770 21.09819691 C 16.21111151 27.47304329 18.50731046 H 15.37713251 27.20376841 17.84683015 H 16.92843369 26.64408678 18.51793209 H 16.71013000 28.35768492 18.08714341 C 16.88986649 28.32138058 21.42658665 C 18.15934610 28.60401422 21.10643665 H 18.53734571 28.49960823 20.08600633 C 17.78755327 24.89101222 20.80324388 H 18.67109968 24.25894459 20.97052115 H 18.12879617 25.92325823 20.67990549 H 17.31143619 24.56587973 19.86882168 H 17.00900470 22.12170784 20.66657513 Si 15.53061541 27.85556085 20.21543220 C 13.80176843 24.76631981 22.60785709 C 14.90102389 25.43059879 21.84967909 H 13.25790173 21.89290379 23.77357263 H 16.59097455 28.45847980 22.47321392 H 18.88644598 28.95072487 21.84511893 C 17.35536564 25.47614162 23.82961679 H 16.66660815 25.33981174 24.67260759 H 17.54217096 26.54835396 23.69517901 H 18.30993365 24.98980648 24.07540521 C 16.35383199 22.86800988 22.55660962 H 15.94566261 22.56601028 23.52614680 C 16.61108813 21.90574578 21.66109905 H 16.43518015 20.84894669 21.87867742 O 14.05096423 24.34145841 23.74339459 Si 16.62908755 24.70989760 22.27503387 NAME = C30H28N2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C30H28N2/c1-17-13-19(3)27(20(4)14-17)31-29-24-11-7-9-23-10-8-12-25(26(23)24)30(29)32-28-21(5)15-18(2)16-22(28)6/h7-16H,1-6H3/b31-29+,32-30+ # SMILES : C[C]1C=C(C)[C](C(=C1)C)/N=C/1\c2cccc3c2c(\C1=N/c1c(C)cc(cc1C)C)ccc3 # Smarts: Unknown # Reference code: AVUZEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.51582738 47.96322948 45.42787184 H 37.45528927 48.22004681 45.94310240 H 39.45377291 46.87423653 45.44322891 N 39.36001573 53.29123898 45.47024114 C 39.60264647 50.78563157 45.40687587 C 38.41246462 50.14222285 45.70456264 C 40.01211232 52.20437808 45.30487710 C 37.99656604 53.28272671 45.81531413 C 37.62397306 53.31637182 47.17462841 C 35.26946230 53.39404229 46.50598979 C 35.67591817 53.37329732 45.16752083 C 37.02206465 53.32337814 44.79716116 C 33.81168421 53.48755182 46.87544491 C 37.43799235 53.28609365 43.35247327 H 37.50525603 50.69842425 45.93186985 H 34.92068726 53.39949757 44.37825159 H 33.17399959 53.00057026 46.12596757 H 33.48479096 54.53649532 46.94804692 H 36.58644574 53.49259783 42.69322799 H 37.84681208 52.30249226 43.07324719 H 38.22801427 54.02303409 43.14891527 C 36.26375277 53.36675035 47.48955383 C 38.67677583 53.27147107 48.24753520 H 35.97497313 53.38779365 48.54319155 H 39.47003005 54.00786600 48.05490013 H 38.24143777 53.47379927 49.23338141 H 39.16718032 52.28662370 48.29387606 H 33.61159758 53.01747337 47.84722705 C 43.10821814 48.72511488 44.52906982 C 41.98483151 47.96322948 44.81026027 C 40.75032944 48.59282666 45.11906606 H 44.04536962 48.22004681 44.29502971 H 42.04688597 46.87423653 44.79490321 N 42.14064315 53.29123899 44.76789097 C 41.89801241 50.78563157 44.83125624 C 43.08819426 50.14222285 44.53356947 C 40.75032944 50.00534221 45.11906606 C 41.48854657 52.20437808 44.93325501 C 43.50409285 53.28272671 44.42281798 C 43.87668583 53.31637182 43.06350369 C 45.23690612 53.36675035 42.74857828 C 46.23119659 53.39404229 43.73214232 C 45.82474071 53.37329732 45.07061128 C 44.47859423 53.32337814 45.44097095 C 42.82388306 53.27147107 41.99059690 C 47.68897468 53.48755182 43.36268720 C 44.06266654 53.28609365 46.88565884 H 43.99540286 50.69842425 44.30626226 H 45.52568576 53.38779365 41.69494056 H 46.57997163 53.39949756 45.85988052 H 42.03062883 54.00786600 42.18323198 H 43.25922111 53.47379928 41.00475070 H 42.33347857 52.28662370 41.94425604 H 47.88906131 53.01747337 42.39090506 H 48.32665929 53.00057025 44.11216454 H 48.01586793 54.53649532 43.29008519 H 43.65384680 52.30249226 47.16488492 H 44.91421315 53.49259783 47.54490412 H 43.27264461 54.02303409 47.08921684 NAME = C11H12N2O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H12N2O2/c1-8-6-10(13(7-14)12-8)9-4-2-3-5-11(9)15/h2-5,7,10,15H,6H2,1H3/t10-/m1/s1 # SMILES : O=CN1[N][C](C[C@@H]1c1ccccc1O)C # Smarts: Unknown # Reference code: SABPIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.81440171 25.39588804 18.65447614 H 19.71371792 25.43074587 18.66193633 H 21.10218240 24.38060748 18.35179012 C 21.43961154 26.47502764 17.73282741 H 20.68311200 26.99662991 17.13445017 C 22.50158066 25.91698625 16.80617175 C 23.86088686 25.91781969 17.12169533 H 24.18217773 26.37334998 18.05832729 C 24.39467242 24.80972468 15.04783314 H 25.12362420 24.38549079 14.35788704 C 23.04107209 24.79390875 14.71383146 H 22.71019363 24.35811208 13.76830904 C 22.10001479 25.33839507 15.59054751 N 21.98065805 26.90776355 20.02168494 O 20.75212689 25.32806260 15.31835486 H 20.61810643 24.96116150 14.43033240 C 21.19081383 24.95979116 21.24233537 H 21.66307384 23.97225519 21.12750519 H 20.12405664 24.77784840 21.44430779 H 21.63537375 25.46737013 22.10483381 C 22.37263876 28.70148186 18.48496858 H 22.71818677 29.20379281 19.41237480 N 21.98723572 27.41304254 18.73461901 O 22.33696337 29.22084957 17.37839946 C 24.80811901 25.36880898 16.25656001 H 25.86406616 25.38770138 16.52197333 NAME = C12H12N2O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H12N2O3/c15-7-5-10-11(16)13-9-4-2-1-3-8(9)12(17)14(10)6-7/h1-4,7,10,15H,5-6H2,(H,13,16)/t7-,10-/m0/s1 # SMILES : O[C@@H]1CN2[C@@H](C1)C(=O)Nc1c(C2=O)cccc1 # Smarts: Unknown # Reference code: AWUMUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.94512411 51.39121895 54.63107194 N 39.88824542 51.61461681 52.58273739 H 39.42118658 50.73205455 52.38549957 C 41.43191907 50.93594812 50.88307820 H 41.04541831 49.92391800 51.01412878 C 42.39689864 53.51007955 50.55060601 O 40.82815800 55.59903738 51.57876688 O 37.84603568 54.46201525 55.19303338 H 37.28726563 55.18575603 54.86994197 N 40.32054427 54.37992636 53.41946177 C 40.91309704 51.96880040 51.68510207 C 41.39335262 53.28457788 51.50709144 C 40.83141210 54.50909001 52.16028266 C 39.76829126 55.54864742 54.10471036 H 39.03067316 56.05305605 53.46654483 H 40.56378479 56.28144726 54.32503932 C 39.16815227 54.97192552 55.38825639 H 39.18056325 55.71550479 56.20280928 C 40.07973561 53.78068595 55.69789919 H 39.55439416 53.01482299 56.27844660 H 40.95813297 54.12034567 56.26045562 C 40.50746529 53.23919061 54.32575761 H 41.56730841 52.92860257 54.33122963 C 39.69015706 52.01439754 53.89209402 H 42.81002196 50.36397663 49.34084418 C 42.92342937 52.48089609 49.78322844 H 43.70481110 52.68503247 49.05262697 H 42.72501138 54.53940646 50.41295235 NAME = C34H24O4:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C34H24O4/c1-37-28-17-15-23-16-18-29(38-2)32(34(36)27-14-12-22-8-4-6-10-25(22)20-27)30(23)31(28)33(35)26-13-11-21-7-3-5-9-24(21)19-26/h3-20H,1-2H3 # SMILES : COc1ccc2c(c1C(=O)c1ccc3c(c1)cccc3)c(c(cc2)OC)C(=O)c1ccc2c(c1)cccc2 # Smarts: Unknown # Reference code: AXAWOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.58727220 24.79653353 31.06924742 C 20.46109814 26.91487183 31.36555296 H 20.75589007 27.15575620 30.34309955 H 20.60460753 29.58486843 30.87685359 O 19.12667642 30.80004024 36.31001474 O 17.73124384 32.52460483 33.77637554 C 19.79134806 32.53177363 34.87101160 C 18.77711232 33.26325575 34.25730162 C 18.82138477 34.67603391 34.19488829 H 18.02252057 35.23705726 33.71586490 C 19.86767198 35.34003453 34.79168932 H 19.88952128 36.43067590 34.78981850 C 19.49542527 31.07474657 35.17255856 C 19.67240778 30.02763311 34.13308982 C 19.53548964 28.70299506 34.51494164 H 19.25484438 28.48317705 35.54528771 C 19.79705245 27.65200202 33.61101083 C 19.71390408 26.28826391 33.99966511 H 19.43338171 26.05396707 35.02732662 C 19.99491242 25.28303798 33.10059083 H 19.93103720 24.23933313 33.40831288 C 20.18533206 27.97457482 32.26590674 C 20.29886877 29.34115456 31.89520580 C 20.06150647 30.34256528 32.80564274 H 20.19506755 31.38681324 32.52595399 C 16.63762693 33.20000694 33.16550647 H 15.93793666 32.41313719 32.86734823 H 16.95293318 33.76080775 32.27145290 H 16.13709404 33.88196071 33.87054357 O 22.73014847 30.80004007 34.51838299 O 24.12558160 32.52460456 37.05202212 C 22.06547728 32.53177353 35.95738611 C 23.07971310 33.26325552 36.57109616 C 23.03544077 34.67603370 36.63350954 H 23.83430502 35.23705700 37.11253293 C 21.98915358 35.34003443 36.03670858 H 21.96730436 36.43067580 36.03857947 C 20.92841275 34.64291532 35.41419893 C 20.92841271 33.20314777 35.41419884 C 22.36139900 31.07474636 35.65583885 C 22.18441804 30.02763309 36.69530812 C 22.32133602 28.70299502 36.31345626 H 22.60198106 28.48317700 35.28311011 C 22.05977317 27.65200200 37.21738705 C 22.14292157 26.28826388 36.82873278 H 22.42344393 26.05396704 35.80107127 C 21.86191329 25.28303797 37.72780709 H 21.92578848 24.23933311 37.42008504 C 21.48840378 25.60023573 39.05584105 H 21.26955346 24.79653353 39.75915048 C 21.39572753 26.91487183 39.46284494 H 21.10093562 27.15575622 40.48529834 C 21.67149369 27.97457481 38.56249117 C 21.55795693 29.34115456 38.93319207 H 21.25221819 29.58486843 39.95154428 C 21.79531902 30.34256526 38.02275506 H 21.66175799 31.38681322 38.30244381 C 25.21919852 33.20000667 37.66289124 H 25.91888883 32.41313694 37.96104945 H 24.90389226 33.76080744 38.55694483 H 25.71973141 33.88196050 36.95785419 NAME = C30H34NOP:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C30H34NOP/c1-31(30-19-22-16-23(20-30)18-24(17-22)21-30)29-27(32-2)14-9-15-28(29)33(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-15,22-24H,16-21H2,1-2H3/t22-,23+,24-,30- # SMILES : COc1cccc(c1N([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: AXEHAN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 36.14362741 28.54067492 37.87555478 C 38.19825989 25.53745952 37.96860621 C 35.14252482 27.95520247 40.40244335 H 34.59428466 27.18035055 39.86491300 N 38.32419216 26.84159890 38.68863203 C 38.83550422 27.99571798 38.01567648 C 36.85918706 24.88335336 38.39094852 H 36.85112615 24.70972121 39.47813978 H 36.04834201 25.59204287 38.16984456 C 38.15161169 25.77297412 36.44584579 H 39.09158187 26.23650380 36.10993154 H 37.33988185 26.47698983 36.21076563 C 37.92974800 24.44647475 35.69723304 C 39.34741709 24.54134740 38.27004098 H 39.40292371 24.34778854 39.35213229 C 37.79028518 22.58529775 37.97290318 H 37.81692008 22.37287475 39.05396606 H 37.63287246 21.62169704 37.46188425 C 36.63826254 23.55274623 37.65175464 H 35.68210093 23.11342826 37.97753961 C 38.66598912 26.77669718 40.10704476 H 37.97881038 26.09445192 40.62495686 H 38.52343112 27.76944266 40.54913984 C 35.00254320 28.07930307 41.78571922 H 34.33720052 27.40588585 42.32662614 C 36.59599727 23.81903757 36.13738232 H 35.76118906 24.49587377 35.89650078 H 36.41860704 22.88022072 35.58835126 C 39.12168045 23.21246151 37.52491931 C 39.08147662 23.47677707 36.01028323 H 38.94353558 22.53152237 35.46096478 C 34.48598125 31.10892680 35.15143623 H 34.40489371 31.12632682 34.06418068 C 35.99652686 28.80743802 39.69085780 C 35.29035757 30.02157309 37.17882303 C 38.35790634 30.15182013 36.97173231 H 37.63960761 30.90373178 36.64972226 C 37.91676936 28.97545975 37.59274624 C 35.15785788 30.06220393 35.77916736 H 35.59125711 29.26056994 35.17750082 C 33.90469522 32.12486474 35.91511444 H 33.36794398 32.93881130 35.42772163 C 34.69929782 31.04475082 37.93330132 H 34.77557169 31.03190664 39.02003157 C 36.71510985 29.78672793 40.39346501 H 37.39450348 30.44761269 39.85409809 C 36.57526602 29.91285648 41.77578748 H 37.13996350 30.67783238 42.30980300 C 34.00821098 32.08412990 37.30561684 H 33.55174088 32.86872382 37.91015209 C 35.71950157 29.05855376 42.47531160 H 35.61547367 29.15370123 43.55627261 O 41.06400181 27.25520506 38.25477072 H 40.30622544 24.98839416 37.97509518 C 40.21675598 28.23563721 37.81874581 H 39.70244401 26.45484575 40.31092684 H 39.95069858 22.52544166 37.75873766 H 40.03988348 23.90524174 35.67518688 C 42.46206298 27.44484438 38.07660781 H 42.72691995 27.54188033 37.01160753 H 42.93629420 26.54690343 38.48591733 H 42.82566843 28.32898186 38.62410408 C 40.65345194 29.41592692 37.20408785 H 41.71438992 29.60347514 37.05267713 C 39.72008731 30.36217286 36.78142949 H 40.06811128 31.28002067 36.30664746 NAME = C29H29NO9:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C29H29NO9/c1-36-24(32)19-21(26(34)38-3)29(30-23(31)17-11-7-5-8-12-17)16-15-28(19,18-13-9-6-10-14-18)20(25(33)37-2)22(29)27(35)39-4/h5-16,19-22H,1-4H3,(H,30,31)/t19-,20+,21-,22+,28-,29+ # SMILES : COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@]2(C=C[C@]1(NC(=O)c1ccccc1)[C@H]([C@@H]2C(=O)OC)C(=O)OC)c1ccccc1 # Smarts: Unknown # Reference code: AXIWUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.38894030 45.90132706 44.65437503 C 35.01439704 46.25265378 47.65144600 C 36.29634497 45.69112988 47.59073410 H 37.14576404 46.36234267 47.47012418 C 36.46896579 44.31193296 47.67509284 H 37.47200708 43.88697121 47.63649648 C 35.35849584 43.47401430 47.80424471 H 35.49152389 42.39378297 47.86499014 C 34.07627836 44.02414118 47.84902299 H 33.20536178 43.37460005 47.93759822 C 33.90290512 45.40644202 47.77671827 H 32.88966141 45.80902319 47.79581562 O 33.67352589 51.54164467 43.74659829 H 31.26845476 47.09193392 43.89406426 C 34.62770176 51.99873629 42.76597493 H 34.57400328 53.08865132 42.65533997 H 34.34715733 51.50160555 41.83352023 H 35.64620562 51.71854973 43.06184821 N 33.76114487 48.30089412 48.01920358 H 32.99527563 47.68314582 48.28698922 O 30.96285047 49.26034338 45.41975133 O 32.69812308 47.81285764 45.24789169 O 34.69887088 52.86103000 45.28247237 O 31.60922712 52.18155465 50.36631474 O 29.99588772 52.94682445 48.96594913 O 31.09375860 47.74165686 48.34351194 O 29.68698682 49.50071188 48.39552180 O 35.80886245 48.41371568 47.00373865 C 33.18364990 49.92690946 46.17374013 H 34.16068724 49.67060247 45.74804140 C 32.83067093 51.41903828 45.93835850 H 31.85542672 51.43175103 45.43371839 C 32.71997433 52.18617085 47.29216774 C 31.55314450 51.41821325 48.05838696 H 30.71389718 51.35558245 47.35755735 C 32.01263067 50.00293848 48.47045987 H 32.26530419 50.03842907 49.54501900 C 33.35294533 49.66285748 47.73437782 C 34.34792992 50.68337837 48.22798580 H 35.26629611 50.34724760 48.69990909 C 34.01825550 51.95967560 48.02672651 H 34.66026100 52.78817654 48.31040757 C 32.14574633 49.00291799 45.56436086 C 33.84655870 52.04954618 44.99731962 C 31.08156911 52.20145453 49.27144890 C 30.91173566 48.95180462 48.37014787 C 32.33046801 53.64982654 47.12234897 C 32.72383338 54.60221159 48.07269477 H 33.34916623 54.30466532 48.91306988 C 32.30707229 55.92973384 47.97871860 H 32.63125070 56.64880588 48.73141226 C 31.48454693 56.33661166 46.92847778 H 31.16190917 57.37466460 46.85030608 C 31.08118331 55.39885392 45.97815206 H 30.43657915 55.69911513 45.15190827 C 31.49688962 54.07177253 46.07773764 H 31.15165947 53.36241160 45.32631616 C 34.90913583 47.74694457 47.52072644 C 31.77538537 46.79101414 44.81885203 H 31.02825900 46.60634592 45.60086507 C 29.55456432 53.84416747 50.00344690 H 29.35023891 53.29603528 50.93103208 H 28.64454693 54.31026337 49.61662578 H 30.32242472 54.60523641 50.19141758 C 28.58347205 48.57482148 48.30079875 H 28.60674706 48.07070839 47.32719819 H 28.63345140 47.82967206 49.10326117 NAME = C8H4F3NO3:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H # SMILES : O=C(C(F)(F)F)c1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: SIDLIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.89024316 28.59315000 23.56454253 C 23.18629335 28.59315000 28.04380699 C 21.85422759 28.59315000 27.62983886 N 20.78201596 28.59315000 28.66187539 O 19.61733665 28.59315000 28.26814490 C 21.49549827 28.59315000 26.29212701 O 21.13699692 28.59315000 29.84096908 C 22.50582997 28.59315000 25.31826676 C 23.14313956 28.59315000 22.76456911 C 22.05652961 28.59315000 23.89672756 H 20.44828892 28.59315000 25.99741177 H 23.41431316 28.59315000 29.10729410 F 23.94029915 27.49388540 22.85921859 F 23.94029915 29.69241460 22.85921859 C 23.85322137 28.59315000 25.71883614 C 24.18509895 28.59315000 27.07336194 H 24.65101813 28.59315000 24.97976967 H 25.23146824 28.59315000 27.37453621 NAME = C20H17NO3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H17NO3/c1-19-11-7-3-5-9-13(11)20(2,14-10-6-4-8-12(14)19)16-15(19)17(22)21(24)18(16)23/h3-10,15-16,24H,1-2H3/t15-,16+,19-,20+ # SMILES : ON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C)c3c([C@@]2(C)c2c1cccc2)cccc3 # Smarts: Unknown # Reference code: EFAHOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.57244074 31.40320217 25.69669514 O 27.33201264 29.47103080 26.85548593 O 26.68193768 30.98367603 24.74207988 H 26.43701606 30.09585953 25.10839425 C 27.86013839 30.57342497 26.75864895 C 28.86564094 31.29289662 27.63439280 H 29.77508225 30.67895199 27.69904468 C 30.15293439 32.07554157 30.88156269 H 29.97735486 31.13398290 31.39991371 C 29.41745125 32.40606872 29.74511310 C 28.33974844 31.53733087 29.10593071 C 27.10774074 32.42191200 28.94966780 C 25.81928930 32.09397111 29.36650564 H 25.62569375 31.14682758 29.86799745 C 28.09309786 30.22170386 29.83564208 H 27.75509467 30.40136976 30.86473424 H 29.01307360 29.62397904 29.87995605 H 27.33966152 29.61600307 29.32094956 O 28.18590519 33.42321879 24.74312503 C 28.26895604 32.60882147 25.63719306 C 29.12723478 32.63548964 26.90579728 H 30.17733344 32.73072745 26.59660937 H 26.45836845 35.45902169 27.52889968 C 29.05140401 35.19275502 27.16196022 H 30.09955432 35.26513322 26.84334312 H 28.43571429 35.30635196 26.26391111 C 28.78826299 33.85827020 27.85072266 C 29.65317074 33.62422007 29.08566001 C 30.62334591 34.49961700 29.56994585 H 30.81445527 35.44629548 29.06683780 C 31.35423489 34.16786747 30.71473189 H 32.10676653 34.85869502 31.09455492 C 31.11984545 32.96027990 31.36845609 H 31.68800876 32.70214017 32.26195857 C 24.76604028 32.98396875 29.13826667 C 24.99941159 34.19155698 28.48334956 H 24.17671687 34.88271721 28.30148040 C 26.28770738 34.51930048 28.05193006 C 27.34373159 33.64189002 28.28890263 H 28.84325207 36.03017645 27.84101977 NAME = C22H40P2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C22H40P2/c1-19(2,3)21-22(20(4,5)6,23(21)17-13-9-7-10-14-17)24(21)18-15-11-8-12-16-18/h17-18H,7-16H2,1-6H3/t21-,22+,23-,24+ # SMILES : CC([C@]12P([C@@]2(P1C1CCCCC1)C(C)(C)C)C1CCCCC1)(C)C # Smarts: Unknown # Reference code: BACCEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.69453557 27.19871849 31.12568797 C 39.49960376 25.25534638 36.09813482 H 38.99049631 25.31269717 35.12056253 H 39.28981045 24.25210463 36.49861400 C 38.92878654 26.33062561 37.03005865 H 37.83905220 26.21312990 37.12502786 H 39.34524794 26.18980965 38.04228165 C 39.27015589 27.74240225 36.53914717 H 38.74504403 27.93485826 35.58706842 H 38.64574492 27.75378832 32.79997451 C 38.71227538 29.36315934 31.35264249 H 39.05659139 29.51106551 30.31464950 H 37.61737212 29.46880457 31.33319980 H 38.90287872 28.49539245 37.25277909 C 39.33408810 30.44234104 32.24662448 H 38.89447207 30.37647590 33.25684356 H 39.08588899 31.44423091 31.86518023 C 40.62362905 27.79696967 31.92938715 H 41.07857056 27.87003298 30.92535925 H 40.87958865 26.79334024 32.30164156 H 43.21007725 25.41733522 31.70451999 C 45.48005055 27.00558634 31.61939997 H 46.04297330 27.90587166 31.89567742 H 44.72205887 27.30163706 30.88295240 H 46.17686696 26.30866893 31.13192712 P 43.20883205 26.95782585 35.25985175 C 43.83725867 27.25219824 33.55483503 C 41.33802772 26.84425311 35.37355595 H 40.88489632 26.94355410 34.38157940 C 41.00974683 25.43098811 35.88818580 H 41.38660852 24.67648080 35.18018272 H 41.54008189 25.25153388 36.83966952 C 40.77851857 27.91559231 36.31940814 H 41.30249756 27.84947099 37.28967751 H 46.18340904 27.86032306 35.97517067 C 44.83966239 26.32819385 32.84369128 C 44.03148638 25.10566259 32.36483223 H 43.59501435 24.56686265 33.21749514 H 44.67230121 24.40691851 31.80820620 C 45.94979565 25.86274510 33.80237946 H 46.60169647 26.69779066 34.09046477 H 46.57613275 25.10158615 33.31598336 H 45.53113032 25.42676649 34.71911647 H 41.31802914 30.47152504 31.36564503 P 43.11140978 28.77918001 32.81650450 C 43.86395314 28.49200628 34.47177343 H 40.99740423 28.92108362 35.92899780 C 41.23616732 28.87265391 32.83672168 H 40.85534256 28.76584915 33.85778504 C 40.85701738 30.28337220 32.35097367 H 41.27356957 31.04020142 33.03381089 C 44.90589477 29.42644788 35.10876498 C 44.12336147 30.64446433 35.63897864 H 44.79556544 31.34951684 36.14864305 H 43.35145380 30.32876744 36.35477603 H 43.62547867 31.17750940 34.81690051 C 45.63523619 28.75802743 36.28734303 H 46.35982691 29.46132774 36.72233018 H 44.93284663 28.45980704 37.07618662 C 45.94320751 29.89709357 34.07405700 H 46.59453439 30.66603085 34.51309284 H 45.45854891 30.32518568 33.18656062 H 46.58133917 29.06648378 33.74532283 NAME = C29H24O3:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C29H24O3/c1-19-8-12-21(13-9-19)24-6-4-5-7-26(24)28(30)23-16-17-25(27(18-23)29(31)32-3)22-14-10-20(2)11-15-22/h4-18H,1-3H3 # SMILES : COC(=O)c1cc(ccc1c1ccc(cc1)C)C(=O)c1ccccc1c1ccc(cc1)C # Smarts: Unknown # Reference code: BAPYUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.26356135 26.52877010 21.21914907 C 18.20688570 25.51943419 19.59696843 H 18.31095520 24.69717355 20.32106704 H 19.03881411 25.45333226 18.88487068 H 17.27119366 25.34998904 19.04636707 C 17.12124842 27.19817753 21.13998757 C 17.15871400 28.35738230 21.90644390 H 16.33845794 28.57713651 22.59114280 H 22.69589902 28.09373772 22.86909415 H 21.22652800 21.76066011 20.35528739 C 20.93885566 23.47227950 21.62501557 H 21.13821396 24.18485961 20.82394721 O 17.72608396 24.53119002 23.16059019 O 17.43802694 25.96497830 24.89346818 C 19.48518971 26.08086096 23.72903781 C 19.55879879 27.45555823 23.97777847 H 18.68914950 27.95799475 24.39362734 C 20.69114154 28.19434218 23.63158442 C 21.80420599 27.51829006 23.11555638 C 21.75386793 26.14841556 22.90091913 H 22.62703145 25.62739823 22.50827416 C 20.59611065 25.40220980 23.17584467 C 18.15821877 25.41320542 23.87708875 C 16.09227169 25.46992688 25.01562556 H 15.51960808 25.68422959 24.10388884 H 15.66371695 25.99822940 25.87174296 H 16.08995840 24.38662666 25.18838451 C 20.60807816 23.94728926 22.90091194 C 20.34413157 23.00821726 23.90907118 H 20.10676603 23.35385937 24.91573326 C 20.39952302 21.64465832 23.64351093 H 20.19933811 20.93516607 24.44836541 C 20.71091135 21.16432665 22.36287410 C 20.98083721 22.10430620 21.36154163 C 20.73356276 19.68691412 22.07531377 H 19.71187741 19.28589857 21.99306793 H 21.23544926 19.12824595 22.87692982 H 21.25049720 19.46816757 21.13276794 C 18.28041142 29.20347357 21.88421099 C 19.31657217 28.89397506 20.99361138 H 20.17985247 29.55599909 20.92055417 C 19.27548016 27.72902949 20.23031055 H 20.11281601 27.49357027 19.57157092 O 21.83882167 30.24828764 23.83435229 C 20.75151040 29.68578460 23.72485366 C 19.49641657 30.52445594 23.69701395 C 18.37426227 30.32202684 22.85189056 C 17.29883458 31.22190972 22.94973045 H 16.44834325 31.08932752 22.28059455 C 17.31158321 32.28462392 23.84755047 H 16.46088470 32.96467179 23.89455542 C 18.42172217 32.48535045 24.67066517 H 18.44507407 33.31627765 25.37522605 C 19.50353522 31.61846948 24.57916086 H 20.38612110 31.76499156 25.20055819 NAME = C18H17N3O5:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H17N3O5/c1-24-15-10-14(11-16(25-2)17(15)26-3)20-9-8-19-18(20)12-4-6-13(7-5-12)21(22)23/h4-11H,1-3H3 # SMILES : COc1cc(cc(c1OC)OC)n1ccnc1c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: EGEQUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.05821970 20.68447429 15.35044029 C 19.30350786 20.20627266 15.84319260 C 14.68527597 20.79897191 15.71608896 H 19.72665292 19.19670600 15.81951070 H 18.60984491 20.29344846 16.69346154 H 20.11526096 20.94204846 15.94661567 H 14.05276191 21.02264591 14.84289082 H 14.53408708 21.57124111 16.48687385 H 14.40717056 19.82235507 16.12327417 O 20.02249443 22.41308930 13.56372056 N 16.10522256 25.29973404 13.78372405 N 15.68161847 27.49473013 13.77097499 C 18.86565351 26.16227602 17.19601791 C 17.89449045 25.84643913 16.25504223 C 17.46917921 26.80260015 15.31095485 C 18.02827038 28.09587677 15.35917624 C 18.99771993 28.41953707 16.29655038 C 16.44679612 26.54159562 14.30135998 C 16.74679568 24.03683641 13.98838727 C 18.08110230 23.89039090 13.61649663 C 18.72094807 22.66798623 13.85933043 C 18.01143549 21.59685662 14.43995765 C 16.65694894 21.76866651 14.78927332 C 16.02001976 22.99850609 14.56847514 C 15.07118036 25.50959678 12.89684790 C 14.83040224 26.86674024 12.90921566 C 20.79638800 23.47475254 13.00700809 H 17.45427741 24.85224269 16.26854110 H 17.68101331 28.83742212 14.64245333 H 19.44272561 29.41086839 16.33750887 H 18.60276554 24.72838989 13.16345200 H 14.98744359 23.16914308 14.86050463 H 14.64516479 24.68924654 12.33218292 H 14.08728710 27.41578601 12.34041044 H 20.84151799 24.33958603 13.68709139 H 20.39952305 23.79339359 12.03068271 O 20.91197204 28.92081465 18.18273859 O 20.81135274 26.88251208 18.96972361 N 20.45550065 27.77359363 18.19141622 C 19.41533154 27.44329296 17.20237774 H 19.19962456 25.43544911 17.93253657 H 21.80174805 23.06524788 12.87179853 NAME = C34H27N3O:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C34H27N3O/c1-23(2)25-17-19-26(20-18-25)31-28(21-35)32(33(38)27-13-7-4-8-14-27)37-30-16-10-9-15-29(30)36(34(31)37)22-24-11-5-3-6-12-24/h3-20,23H,22H2,1-2H3 # SMILES : N#Cc1c(c2ccc(cc2)C(C)C)c2n(c1C(=O)c1ccccc1)c1c(n2Cc2ccccc2)cccc1 # Smarts: Unknown # Reference code: BAQCAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.52544808 36.47603827 48.28983152 C 33.49256112 35.81290085 48.59917197 H 33.13864891 36.19710973 47.64246528 H 31.56405300 35.03198069 49.17530374 C 33.55680509 34.06773882 55.71537649 C 32.82402811 35.18835622 55.32064321 C 33.19016358 35.38024324 53.95241173 C 34.13995812 34.40638772 53.54977550 C 34.93637662 34.28114761 52.33758137 C 34.39687540 34.84694445 51.06411386 C 35.28756315 35.47422507 50.18084306 C 32.60745761 35.16388165 49.46044079 C 33.05446294 34.69036948 50.69241110 H 32.36229045 34.18228004 51.36375570 C 32.74512471 36.49208379 53.19850006 C 31.92785166 36.00973107 56.14532303 C 30.61015160 36.28345934 55.74963198 H 30.24117709 35.89442702 54.80085503 C 29.76739908 37.03444047 56.56656938 H 28.74409899 37.23002671 56.24110691 C 31.52399235 37.27816830 58.18139453 H 31.90792293 37.65936236 59.12850800 C 32.37532078 36.54036379 57.36676449 H 33.40546711 36.37255297 57.67882872 H 28.63806532 36.59419464 59.87838602 C 32.84807193 33.21856581 57.97742327 H 31.88234823 33.67306144 57.72064583 H 32.64106361 32.17020503 58.24357100 C 33.45303446 33.94774562 59.16171706 C 32.60450790 34.39934096 60.17938295 H 31.52772207 34.24376808 60.09326131 N 33.66640597 33.20181885 56.77739607 N 34.35780931 33.62119580 54.68389546 N 32.33981022 37.43061601 52.63736292 C 30.19888151 37.53457593 57.80140623 C 29.25586569 38.32507163 58.68990802 H 28.28974275 38.37244785 58.16153329 C 29.74058576 39.76941176 58.89789965 H 29.89119888 40.27819487 57.93703069 H 29.00788150 40.34521604 59.48048892 H 30.69464884 39.79754658 59.44340649 C 29.01460935 37.61428523 60.03252305 H 29.94174266 37.54391176 60.61978611 H 28.27920952 38.16268471 60.63768637 C 34.56161549 32.19947832 56.41302015 C 35.01636292 31.09748722 57.13559406 H 34.69662027 30.92045162 58.16137647 C 35.91062408 30.23736298 56.49784852 H 36.28452716 29.36721171 57.03609863 C 36.34601414 30.47950597 55.18701519 H 37.05518226 29.79516634 54.72370788 C 35.90558566 31.58855811 54.46261637 H 36.25709387 31.80670783 53.45839449 C 35.00543465 32.44508223 55.08973436 H 36.33343652 35.56969854 50.47054861 C 33.11935782 35.07502683 61.28374981 H 32.44529237 35.42959349 62.06359134 C 34.49253524 35.31173453 61.38176765 H 34.89643112 35.84691548 62.24075494 C 35.34256755 34.86611222 60.36953677 H 36.41461843 35.05105315 60.43485437 C 34.82605537 34.18559283 59.26470250 H 35.49765209 33.85323411 58.47328290 O 36.03936311 33.71518128 52.34999045 NAME = C23H34O4:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C23H34O4/c1-4-23-13-20(26-14(2)24)22-17-8-6-5-7-16(17)9-10-18(22)19(23)11-12-21(23)27-15(3)25/h8,16,18-22H,4-7,9-13H2,1-3H3/t16-,18+,19+,20-,21+,22-,23+/m1/s1 # SMILES : CC[C@@]12C[C@@H](OC(=O)C)[C@H]3[C@H]([C@@H]2CC[C@@H]1OC(=O)C)CC[C@@H]1C3=CCCC1 # Smarts: Unknown # Reference code: BAQCEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.69618655 33.00398640 25.50360980 H 31.73170320 31.42933794 27.26401154 C 30.82751401 32.93998015 28.54269498 H 31.24376253 33.55610165 29.35228124 C 29.04857900 32.92980813 26.70124546 H 29.63944056 32.05720300 26.38749078 H 28.84964911 33.48999390 25.77610947 C 27.70786936 32.43710089 27.25851476 H 27.22547289 31.77387149 26.52753941 H 27.83714547 31.87108854 28.18812034 H 27.00797005 33.26033701 27.45440645 O 30.10370641 31.85074965 29.16469960 C 30.59284590 31.39133706 30.34805505 O 31.59501982 31.81829833 30.88416435 C 29.70349423 30.30415757 30.89622217 H 29.42752732 29.59072931 30.11088269 H 30.21302693 29.79235008 31.71669750 H 28.77368668 30.75155428 31.27422478 C 27.73060920 37.57024809 25.11361809 H 26.97832557 36.95275911 25.60874798 C 27.23565729 38.41950710 23.97497873 H 26.67835606 39.28678901 24.37511363 H 26.49663131 37.84813680 23.39160394 C 28.37325964 38.89879974 23.07076853 H 28.01624958 39.67750227 22.38142932 H 28.71449059 38.06025966 22.44275685 C 29.53800858 39.42355035 23.91300734 H 29.18622400 40.28138899 24.50869785 H 30.34601885 39.80307105 23.26876559 C 30.09600181 38.35275384 24.86374528 H 30.63844797 38.87253560 25.67571307 C 31.11349039 37.40612126 24.19140172 H 31.95335055 37.99286407 23.78746967 H 30.62968752 36.91304752 23.33249709 C 31.63820103 36.34269842 25.16045535 C 30.51422789 35.57232873 25.86760836 H 29.93382628 35.04316029 25.09189131 C 29.55095955 36.57934592 26.57040600 H 30.17864728 37.17415216 27.26306015 C 29.00952919 37.52439184 25.51862318 C 28.50303075 35.87977778 27.43896508 H 27.73051461 35.40514681 26.81989206 C 29.09384040 34.85039279 28.40583849 H 28.28004135 34.39228749 28.98414859 H 29.74485566 35.37478575 29.12398069 C 31.04029526 34.56709079 26.88648706 H 31.56735230 35.16353946 27.65746289 O 27.84952008 36.91796841 28.23117480 C 26.50671735 36.81836603 28.39589349 O 25.82365677 35.91516322 27.95195925 C 25.98207512 37.99951245 29.17103252 H 24.99358242 37.76485404 29.57506812 H 26.67104602 38.28681428 29.97295289 H 25.89153275 38.85642573 28.48843040 C 32.01930988 33.46329650 26.44923403 H 33.03239725 33.85014034 26.28538374 C 31.96373591 32.44290641 27.61711623 H 32.90698563 32.37989681 28.17162063 H 32.27267129 36.82286442 25.92649000 H 32.28788784 35.63772600 24.62079378 NAME = C4Br4Se:GW5000.v0 # Number of atoms: 9 # Common name: Unknown # InChI=1S/C4Br4Se/c5-1-2(6)4(8)9-3(1)7 # SMILES : Brc1[se]c(c(c1Br)Br)Br # Smarts: Unknown # Reference code: SILVEP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 163, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 28.10394442 31.57241793 24.87765748 C 30.95521281 32.12705850 25.20192892 C 29.62884354 32.23993698 25.75659321 Br 33.78026253 32.72861443 25.62044907 C 29.56810683 32.86999793 26.97025153 C 31.94657801 32.66770380 25.97556780 Br 28.05691325 33.21555587 28.01389417 Se 31.26836199 33.41148620 27.56415828 NAME = C20H24BrF2N3O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H24BrF2N3O4/c1-11(9-24-18(28)30-20(3,4)5)26-17(27)16(21)12(2)25(19(26)29)10-13-14(22)7-6-8-15(13)23/h6-8,11H,9-10H2,1-5H3,(H,24,28)/t11-/m1/s1 # SMILES : O=C(OC(C)(C)C)NC[C@H](n1c(=O)c(Br)c(n(c1=O)Cc1c(F)cccc1F)C)C # Smarts: Unknown # Reference code: BAYNIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.32361774 38.25406338 37.47732512 H 29.77614893 39.12936064 37.49979450 H 31.29723296 40.01616670 37.21258780 C 31.89645882 38.46038134 43.60823601 C 31.93095412 39.77967879 44.03770812 C 30.99170659 39.39979270 39.28046747 C 32.45352712 39.56378219 39.70575125 C 30.32716142 38.25809639 40.05100049 H 30.97983981 37.88539137 43.72132797 H 32.98168394 38.60778469 39.58840307 H 30.40435190 38.42866356 41.13164415 H 30.81783507 37.30550780 39.81255316 H 29.26518253 38.17829009 39.78530047 O 31.41245385 42.10489237 38.48214816 H 32.96282014 40.32465602 39.10667807 F 30.80299454 40.29724677 44.59520583 C 31.06580174 43.40282961 44.84545279 C 31.10442985 42.99903449 46.28606350 C 30.12265039 44.24537462 44.32932142 Br 28.72518054 44.97957800 45.37415169 C 30.11841288 44.67039418 42.93573966 O 29.28264031 45.42069402 42.44277492 N 31.17981098 44.15361053 42.16168179 C 32.15081193 43.27469907 42.64073914 C 31.31716542 44.57288163 40.73807051 C 31.64956190 46.05870775 40.60828775 C 30.09631561 44.15782764 39.89105208 N 29.79463884 42.74455618 39.97279481 C 30.56299951 41.82250278 39.31366498 O 30.20688306 40.57047399 39.72250320 H 30.23471666 43.41019183 46.80310479 H 31.09222021 41.90822083 46.39893316 H 32.17046124 43.98629494 40.38066838 H 32.54300425 46.30532596 41.19588531 H 30.82170250 46.69643664 40.93716797 H 31.87067187 46.28563765 39.55694810 H 29.20688818 44.72471032 40.18219179 H 30.33735317 44.39583251 38.84664132 H 29.19596208 42.40523122 40.71537361 C 34.18368499 39.99564442 43.36688939 C 34.20641715 38.67980891 42.92272463 C 33.04975062 37.91321601 43.04782306 H 35.11821070 38.28154045 42.48307604 H 33.04364397 36.88150795 42.70010989 H 32.51195834 39.85832061 40.76038332 F 35.31667049 40.72590345 43.25654542 C 33.05718628 40.60147515 43.93767228 C 33.12385794 42.02096885 44.45573003 N 32.04755410 42.91348999 43.99408516 O 33.06331997 42.83201393 41.95441364 H 33.10802146 42.01783073 45.54880180 H 34.07580125 42.45494123 44.13442287 H 32.00579417 43.38869238 46.78173534 NAME = C11H14N2O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H14N2O/c1-8-4-6-11(7-5-8)12-9(2)10(3)13-14/h4-7,14H,1-3H3/b12-9+,13-10+ # SMILES : O/N=C(/C(=N/c1ccc(cc1)C)/C)\C # Smarts: Unknown # Reference code: BAZKES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.18365602 38.31760067 43.53118559 H 31.60060051 36.22824858 43.88953680 H 30.47898118 38.10517086 42.72482997 C 32.69719244 37.49423469 45.24301504 C 32.97658067 38.82618861 45.59300439 C 33.29151837 36.14190979 47.09195428 C 32.44437210 36.87331747 48.10251743 C 34.11727509 35.00115989 47.55983797 C 34.97550836 34.23007185 46.60751544 N 33.34956476 36.40653154 45.83120243 N 34.03618318 34.75666586 48.82957406 O 34.85662111 33.68258855 49.20065994 H 34.68552466 33.61961670 50.15454919 H 33.69280912 39.03206529 46.38845701 H 31.95946104 36.16124499 48.77906631 H 33.06591034 37.52624081 48.73120985 H 31.69326674 37.49183932 47.60048309 H 36.03489384 34.32825891 46.88325614 H 34.73451889 33.15975646 46.65970432 H 34.82578531 34.60090543 45.59041144 C 31.45475525 39.65129357 43.87524311 C 32.36803815 39.87888313 44.91109501 C 30.80753927 40.79095663 43.13382625 H 29.72291216 40.64365793 43.03554002 H 31.21283361 40.88703144 42.11507047 H 30.97290930 41.74714813 43.64572656 H 32.60938967 40.90462013 45.19619188 NAME = C21H26O3S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H26O3S/c1-13(2)16-10-9-14(3)19(16)20-17(11-22)18(21(23)24-20)12-25-15-7-5-4-6-8-15/h4-8,16-18,20,22H,1,9-12H2,2-3H3/t16-,17+,18+,20+/m1/s1 # SMILES : OC[C@H]1[C@H](CSc2ccccc2)C(=O)O[C@@H]1C1=C(C)CC[C@@H]1C(=C)C # Smarts: Unknown # Reference code: BAZXUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.97865185 37.46760411 38.59254018 O 29.80954544 39.82794804 39.36474934 H 29.74524538 39.60834925 40.30612770 C 32.62250508 38.94414755 40.40958547 H 31.69228992 38.61887552 40.91737893 C 32.28389000 39.70596436 39.12911039 H 33.11933902 40.37925848 38.89415090 C 32.23631878 38.60422385 38.04219383 H 31.20143577 38.25926290 37.91023134 C 33.25464787 37.64009683 39.90895627 C 31.01805581 40.56297472 39.14526910 C 32.82750477 39.04654745 36.74650535 C 32.13865678 39.29838774 35.61528468 C 33.04452332 39.83600238 34.53295020 H 32.61740707 40.72742824 34.04726550 H 33.16377637 39.08528324 33.73173054 C 34.36755714 40.13831119 35.26450162 H 35.25517441 39.87753428 34.67481275 C 34.31366832 39.35289357 36.60956150 H 34.65294754 40.00191136 37.43083107 C 35.21063563 38.12430932 36.63408712 C 36.25349692 38.06503934 37.47080767 C 34.87917580 37.00253008 35.69039766 H 35.61098712 36.19014555 35.76726295 H 34.85463547 37.34155590 34.64305736 H 33.88393578 36.59075826 35.91355137 C 30.68197158 39.10297014 35.34745767 H 30.14160543 38.65393027 36.18884394 H 30.53673534 38.46083121 34.46461405 H 30.19588519 40.06308149 35.11323891 S 35.11765879 40.22399782 40.89670977 C 33.48422508 39.64152821 41.46459533 H 33.73980088 38.91292233 42.24610185 H 32.94127394 40.46016729 41.95310558 C 34.80483196 41.76617821 40.07361307 C 35.66198368 42.09332369 39.00975802 H 36.44337541 41.39277892 38.71497691 C 35.50517404 43.29495137 38.32145443 H 36.17681898 43.52893486 37.49536635 C 34.48540655 44.18231505 38.67118793 H 34.35351358 45.11395859 38.12239567 C 33.63884032 43.86513506 39.73519160 H 32.84722945 44.55533518 40.02791362 C 33.80225571 42.67444659 40.44243545 H 31.12613904 41.37783423 39.88059384 H 30.89897242 41.03460825 38.15934655 H 34.43449591 41.21192680 35.48859546 H 33.14441025 42.45979221 41.28360649 H 36.91714824 37.20047809 37.49737787 H 36.45581760 38.86397613 38.18454730 NAME = C36H26:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C36H26/c1-23-12-16-27(17-13-23)32-31-22-29-21-20-25-8-6-7-11-30(25)33(29)36(31)35(26-9-4-3-5-10-26)34(32)28-18-14-24(2)15-19-28/h3-22H,1-2H3 # SMILES : Cc1ccc(cc1)C1=C2C=c3c(=C2C(=C1c1ccc(cc1)C)c1ccccc1)c1ccccc1cc3 # Smarts: Unknown # Reference code: BEGJOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.05571541 46.63026936 35.02423741 C 24.37487280 46.90302735 33.85916463 C 26.49483401 43.87409085 34.09208768 C 24.14713286 46.03069180 32.70066443 C 24.48447337 46.43991184 31.39886513 C 24.25786790 45.59809449 30.31209474 C 23.66722646 44.34674586 30.50153141 C 23.31184437 43.93690494 31.78839105 C 23.55373343 44.76898582 32.87917839 H 23.28475453 44.44949480 33.88573337 H 27.15077963 42.30921034 32.79320287 H 26.07085880 44.45578349 33.27827043 H 24.53854417 45.92395452 29.31058850 H 23.48226474 43.69413532 29.64841378 H 22.84778743 42.96317055 31.94460745 H 21.48013456 50.79218580 28.69697404 C 23.79633009 48.28133666 33.97268484 C 23.07255152 48.95529768 32.88460752 C 23.47274224 50.22753180 32.43908260 C 22.79120746 50.87589190 31.41421111 C 21.68518904 50.28395044 30.78695427 C 20.97111309 50.97479722 29.65608474 C 24.85097606 47.75653302 35.92065387 C 21.28680446 49.01636983 31.23062535 C 21.96657020 48.36017527 32.25387466 C 24.07822215 48.78859719 35.22801778 C 23.67451317 50.05999987 35.82652758 C 24.54476274 50.74889490 36.69098120 C 24.17074585 51.95601398 37.27791034 C 22.91381558 52.52273209 37.03761195 C 22.04092741 51.83079148 36.18225454 C 22.40793624 50.63028625 35.58851819 C 22.50178823 53.82186440 37.67554096 H 24.33017468 50.70791916 32.91007165 H 23.12671181 51.86310636 31.09098446 H 21.62719605 47.37732201 32.57963419 H 21.70201803 50.11295171 34.94071181 H 21.04885475 52.24106941 35.98406692 H 20.42499691 48.53254906 30.76748964 H 24.93685279 47.41884581 31.24572183 H 20.94002063 52.06249419 29.80311462 H 19.93978515 50.61468647 29.55153721 H 22.20711040 54.56361917 36.91914475 H 21.63683627 53.68251080 38.34085390 H 23.31569353 54.25316354 38.27109290 C 27.67933585 41.90252583 34.86265417 C 27.65597084 42.37327315 36.15532122 C 27.05194672 43.61873904 36.47646897 C 26.42011706 44.38106418 35.41894065 C 27.10522429 42.67114817 33.82044311 C 25.91936042 46.10080311 37.09140518 C 26.54598097 45.36083633 38.10383550 C 27.08624395 44.12288145 37.79842192 H 27.56769619 43.52490142 38.57300570 H 28.11660784 41.79817688 36.96021412 H 28.15113781 40.94651268 34.63550340 H 26.60310793 45.75639834 39.11866528 C 25.31390985 47.43534515 37.16311070 H 24.87444933 52.47192750 37.93362689 H 25.24508586 48.03223420 38.07091758 H 25.53944385 50.34525329 36.87959315 NAME = C20H27F3O3:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H27F3O3/c1-18(2,3)14-10-12-16(13-11-14)26-17(24)19(25-4,20(21,22)23)15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t14-,16-,19-/m1/s1 # SMILES : CO[C@](C(F)(F)F)(c1ccccc1)C(=O)O[C@@H]1CC[C@H](CC1)C(C)(C)C # Smarts: Unknown # Reference code: BEJMUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.84753950 18.88978069 16.64286119 H 18.02495094 21.34448246 15.99476396 H 19.22205079 22.33237308 16.84085702 H 18.09018631 21.32367630 17.76805991 H 18.23752236 18.70530346 17.53963811 H 19.46984225 18.00236396 16.46924626 H 18.16281518 18.97781711 15.78769138 C 22.92421855 20.09520272 19.86666767 C 22.01575791 21.31633183 19.79360378 C 21.31125025 21.38955243 18.43273240 C 20.51673918 20.10804974 18.11844685 C 21.46285841 18.89567235 18.21003959 C 22.16749643 18.81097940 19.57032362 C 19.68534656 20.17517148 16.79204336 C 20.57814941 20.33436990 15.54716817 C 24.93894254 20.50813717 22.99558733 C 25.25686712 18.09187235 22.91499781 C 24.05189902 21.51726396 23.73752504 C 24.61275952 20.62164146 21.47646482 O 23.46657498 19.97065292 21.22045651 O 25.26848837 21.25090297 20.67402599 O 24.64412337 19.23362766 23.52185679 H 23.77436232 20.21733084 19.17901046 H 21.27182816 21.24670030 20.60346257 H 22.60208485 22.22869579 19.97089330 H 22.06462284 21.56189718 17.64643196 H 20.65340159 22.26812572 18.42688793 H 19.76724903 19.99048803 18.92501170 H 20.91521111 17.95963836 18.04069725 H 22.22258549 18.95852026 17.41341517 H 21.42675324 18.64478985 20.36904235 H 22.85988345 17.95688061 19.59350850 H 19.95862206 20.38099868 14.64031211 H 21.26991988 19.48991190 15.42542764 H 21.17353359 21.25668416 15.58245507 H 24.67262063 17.23267318 23.26130529 H 25.21009070 18.13297229 21.81634456 C 22.66350343 22.07295881 25.63992964 C 23.47481656 21.16372309 24.96091751 H 22.22000008 21.78742891 26.59381046 H 23.66089481 20.17490289 25.37202499 C 23.80809089 22.78831801 23.20272124 C 22.99458581 23.69215327 23.88405915 H 24.25729949 23.07903814 22.25359744 H 22.81129169 24.67769207 23.45647587 C 22.41889991 23.33777070 25.10482882 H 21.78217008 24.04484348 25.63638722 C 26.44979048 20.86146189 23.24899733 F 26.73558501 22.15989175 23.02434842 F 27.28743887 20.12129529 22.47591527 F 26.76199316 20.59316594 24.54106964 H 26.30285205 17.97231438 23.23040477 NAME = C20H31N3O6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C20H31N3O6/c1-20(2,3)29-19(28)23-12-5-8-14(23)17(25)21-10-4-7-13(21)16(24)22-11-6-9-15(22)18(26)27/h13-15H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15+/m1/s1 # SMILES : OC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: BEMKIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.62612499 26.36363792 27.29121812 H 23.39873577 25.62392364 25.87336408 H 24.23568548 28.20894815 27.30795380 H 24.06970996 27.94207752 25.55777502 C 29.55645614 23.29081569 27.95808527 C 28.14608161 23.72393502 27.54465490 H 24.37754167 24.31600926 27.72303831 H 29.74214984 22.23115614 27.74490006 H 30.30380705 23.87977509 27.40815755 H 27.41601509 22.91481577 27.71020191 H 28.09890221 24.03400235 26.49379602 O 27.21046465 24.01313828 31.17365636 C 29.60337998 23.61358655 29.45626376 H 30.61732612 23.74199607 29.85096823 H 29.10175496 22.82530073 30.03364631 C 29.29653504 28.94162727 26.85628786 C 30.22376537 26.72748307 26.11409010 C 29.35013109 28.33529243 24.38273136 C 29.19741482 27.82203268 25.81666959 O 27.91950002 27.10344126 25.96806623 C 26.73229678 27.78964419 25.93238927 O 26.56239759 28.91927712 25.49534340 N 25.74066758 27.00079908 26.43388147 C 25.95748876 25.73061435 27.12460551 C 26.98238353 25.87076928 28.25841152 C 24.56217225 25.39621167 27.70389032 C 24.35623258 27.46489107 26.50242366 N 27.87092339 24.86169998 28.43290277 H 30.31004375 29.36500520 26.84509032 H 29.09809823 28.54587574 27.86103492 H 28.58100277 29.74355522 26.64773826 H 31.24193704 27.11544833 25.98244767 H 30.08807725 25.87441846 25.43610226 H 30.11876789 26.37320236 27.14692672 H 30.35220376 28.76525213 24.24750319 H 28.60235056 29.10274191 24.16016120 H 29.23323782 27.51026242 23.66729539 H 26.27111122 24.96218658 26.40410452 H 24.50657507 25.76933497 28.73560078 O 26.94848739 26.84480676 29.01994434 C 28.78252302 24.90742373 29.58499322 C 27.99391001 24.92541977 30.90821420 N 28.25389976 25.93254051 31.78501664 C 28.92567195 27.18997946 31.47709185 C 30.44719479 27.05877536 31.49458902 O 31.08883217 26.11808488 31.90878019 O 31.02427331 28.17489926 30.96287487 C 28.41980511 28.14431935 32.58643930 C 28.14813805 27.20178557 33.76521787 C 27.57841966 25.95367329 33.09002311 H 29.42812865 25.79196633 29.48610646 H 28.61500329 27.55419537 30.48750176 H 29.13487129 28.94416133 32.80864171 H 27.48832666 28.61054938 32.23802482 H 27.45648290 27.63052822 34.49972496 H 29.08534725 26.95847794 34.28566761 H 26.48812756 26.02006659 32.94407180 H 27.78151166 25.02335970 33.63437803 H 31.98902081 28.03560567 31.02605840 NAME = C10H14O2Se3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H14O2Se3/c1-7(11)5-9(3)13-15-14-10(4)6-8(2)12/h5-6H,1-4H3/b9-5-,10-6- # SMILES : C/C(=C/C(=O)C)/[Se][Se][Se]/C(=C\C(=O)C)/C # Smarts: Unknown # Reference code: SADYIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Se 38.98196293 27.71301893 28.12922978 C 36.33187038 30.58918725 27.80780349 C 37.31754751 31.64972916 27.45315621 C 37.00044573 32.68397706 26.61661550 C 37.97888795 33.68307525 26.27812861 C 37.60814836 34.81886454 25.35680046 H 36.60232701 29.63401120 27.33337390 H 35.99305562 32.74848003 26.20145271 H 37.28626623 34.42974655 24.37996781 H 38.46445149 35.48560846 25.21872895 H 36.76279721 35.38783209 25.76993439 H 36.31316734 30.39808814 28.88879901 H 35.32850793 30.87442160 27.46745874 C 41.75390593 28.72428114 27.80654851 C 40.76954958 27.66200483 27.45344081 C 41.08730597 26.62848437 26.61630430 C 40.11037885 25.62737064 26.27939900 C 40.48187012 24.49300184 25.35666790 H 41.48024907 29.67946820 27.33404069 H 42.09401931 26.56629533 26.19919205 H 40.80614691 24.88342923 24.38115225 H 39.62547863 23.82690871 25.21607782 H 41.32595568 23.92280004 25.77068143 H 41.77517517 28.91408529 28.88771478 H 42.75690559 28.44148527 27.46316108 O 39.13506691 33.60266662 26.74994184 Se 39.04334411 29.65536399 29.58093150 Se 39.10614256 31.59545721 28.12623734 NAME = C36H24:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C36H24/c1-2-4-6-16-26-29-19-9-13-23-33(29)36(34-24-14-10-20-30(26)34)35-31-21-11-7-17-27(31)25(15-5-3-1)28-18-8-12-22-32(28)35/h1-24H/b2-1-,3-1-,4-2-,5-3-,6-4-,15-5+,16-6+,25-15-,26-16-,36-35+ # SMILES : C\1=C\C=C/[CH]c2c3ccccc3c(c3c2cccc3)c2c3c(c([CH]\C=C1)c1ccccc21)cccc3 # Smarts: Unknown # Reference code: BEMLIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.19095460 18.95866466 25.81405497 C 20.70893959 20.19407373 26.20652844 H 19.39382460 17.06326748 26.46929526 H 20.04325541 18.73884540 24.75689673 H 20.96744812 20.94196545 25.45722389 C 21.37538895 13.15456466 29.63052287 C 21.46547705 14.17044991 28.60754598 C 20.88777356 15.40175543 28.45977523 C 19.97564117 16.06595737 29.34071034 C 19.60027027 17.37695686 29.22597254 C 20.00543642 18.28581137 28.13689895 C 20.88038219 20.48052542 27.56108215 C 20.54168589 19.53478967 28.53094660 C 20.67648186 19.72463077 29.99224313 C 19.42062311 19.35510226 30.69468984 C 18.78008314 20.08215289 31.69957080 C 17.66326029 19.55775809 32.35192559 C 17.18156484 18.29286755 32.01092897 C 17.79965339 17.56180189 30.99794620 C 18.90692421 18.08375192 30.31940878 H 21.50655651 12.14905941 29.21616440 H 22.07506892 13.85316949 27.75551639 H 21.18715824 15.95553374 27.56888542 H 19.65261510 15.53210739 30.23456635 H 21.25805902 21.45347330 27.87252828 H 19.15198537 21.06845297 31.96870944 H 17.16728333 20.14159623 33.12698861 H 16.30993892 17.88325445 32.52104993 H 17.40817650 16.58650891 30.70752000 C 21.18891370 13.15456466 30.98753450 C 21.09882559 14.17044991 32.01051139 C 21.67652908 15.40175543 32.15828214 C 22.58866148 16.06595737 31.27734703 C 22.96403238 17.37695686 31.39208483 C 22.55886622 18.28581137 32.48115842 C 22.72856343 18.01172873 33.84405669 C 22.37334805 18.95866466 34.80400240 C 21.85536305 20.19407373 34.41152893 C 21.68392046 20.48052542 33.05697522 C 22.02261675 19.53478967 32.08711076 C 21.88782079 19.72463077 30.62581424 C 23.14367954 19.35510226 29.92336753 C 23.78421951 20.08215289 28.91848657 C 24.90104236 19.55775809 28.26613178 C 25.38273780 18.29286755 28.60712840 C 24.76464926 17.56180189 29.62011117 C 23.65737844 18.08375192 30.29864858 H 21.05774614 12.14905941 31.40189297 H 20.48923373 13.85316949 32.86254097 H 21.37714441 15.95553374 33.04917194 H 22.91168755 15.53210739 30.38349101 H 23.17047805 17.06326748 34.14876211 H 22.52104723 18.73884540 35.86116063 H 21.59685453 20.94196544 35.16083348 H 21.30624362 21.45347330 32.74552909 H 23.41231728 21.06845297 28.64934792 H 25.39701932 20.14159623 27.49106876 H 26.25436373 17.88325445 28.09700744 H 25.15612614 16.58650891 29.91053737 NAME = C18H40O2P2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C18H40O2P2/c1-15(2,3)13-21(19,17(7,8)9)22(20,18(10,11)12)14-16(4,5)6/h13-14H2,1-12H3/t21-,22-/m1/s1 # SMILES : CC([P@](=O)([P@@](=O)(C(C)(C)C)CC(C)(C)C)CC(C)(C)C)(C)C # Smarts: Unknown # Reference code: BENTAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.53655423 40.99134633 39.79640383 C 38.65120527 39.22392418 41.18006229 C 36.43535947 40.17556868 41.90110708 H 38.48175454 41.22025817 39.28224688 H 37.01192391 40.22481648 39.20833791 H 38.85579924 38.83853350 42.18560328 H 38.13150243 38.43725244 40.61515304 H 39.60929121 39.40742362 40.67212284 H 36.57814672 39.82032684 42.92870689 H 35.79024790 41.06609891 41.92970797 H 35.90367386 39.39826756 41.33413667 P 39.05468121 41.36845969 43.74181572 O 38.52035238 40.11081216 44.37828026 C 38.49330128 41.65111891 41.99049033 H 37.80634794 42.50916959 42.02717431 H 39.36260487 41.99891297 41.41678798 H 36.91878461 41.90098591 39.78710393 C 38.53163639 42.91124871 44.68034365 C 39.04625270 44.20182482 44.02447584 C 39.06322177 42.79791647 46.11997209 C 36.99006037 42.88126470 44.70530953 H 38.71237597 44.31235111 42.98376628 H 38.65332409 45.06580707 44.58230001 H 40.14083526 44.25058649 44.05121316 H 40.15683862 42.86832748 46.14780044 H 38.65310852 43.62542065 46.71841984 H 38.75128493 41.85674057 46.59013981 H 36.54612357 43.02966775 43.71161110 H 36.61223323 41.93466749 45.11194232 H 36.63176339 43.69880740 45.34857026 C 41.94669872 41.10088109 41.99049033 H 42.63365206 40.24283041 42.02717431 H 41.07739513 40.75308703 41.41678798 H 43.52121539 40.85101409 39.78710393 C 41.90836361 39.84075129 44.68034365 C 41.39374730 38.55017518 44.02447584 C 41.37677823 39.95408353 46.11997209 C 43.44993963 39.87073530 44.70530953 H 41.72762403 38.43964889 42.98376628 H 41.78667591 37.68619293 44.58230001 H 40.29916474 38.50141351 44.05121316 H 40.28316138 39.88367252 46.14780044 H 41.78689148 39.12657935 46.71841984 H 41.68871507 40.89525943 46.59013981 H 43.89387643 39.72233225 43.71161110 H 43.82776677 40.81733251 45.11194232 H 43.80823661 39.05319260 45.34857026 C 42.65449900 42.25739235 41.23379045 C 42.90344577 41.76065367 39.79640383 C 41.78879473 43.52807582 41.18006229 C 44.00464053 42.57643132 41.90110708 H 41.95824546 41.53174183 39.28224688 H 43.42807609 42.52718352 39.20833791 H 41.58420076 43.91346650 42.18560328 H 42.30849757 44.31474756 40.61515304 H 40.83070879 43.34457638 40.67212284 H 43.86185328 42.93167316 42.92870689 H 44.64975210 41.68590109 41.92970797 H 44.53632614 43.35373244 41.33413667 P 41.38531879 41.38354031 43.74181572 O 41.91964762 42.64118784 44.37828026 NAME = C10H8Cl2O3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H8Cl2O3/c1-15-10(14)5-9(13)7-3-2-6(11)4-8(7)12/h2-5,13H,1H3/b9-5- # SMILES : COC(=O)/C=C(/c1ccc(cc1Cl)Cl)\O # Smarts: Unknown # Reference code: SAFNEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 20.20252758 37.99016210 31.77069633 C 19.85514335 36.93247589 34.77088306 C 19.11078516 37.04237459 35.99828589 C 17.03148745 36.77053025 37.08820175 H 17.00889519 37.80194201 37.46120092 H 16.02768457 36.44265054 36.80537325 H 17.44503952 36.11761104 37.86678366 O 19.59154753 37.42580554 37.08340889 O 17.81301786 36.68224887 35.88044325 C 22.09421581 37.13689429 33.60357849 C 21.76189944 37.38924509 32.25731661 C 22.69651898 37.21969875 31.23483397 H 22.41711317 37.43238366 30.20610842 C 23.98478337 36.79315362 31.54589865 C 24.35866369 36.55134919 32.86802306 H 25.36968216 36.22625908 33.10353051 C 23.41688823 36.73450177 33.87040322 Cl 25.13700214 36.57537909 30.26582687 H 23.69252613 36.55698696 34.90804013 C 21.18784427 37.26407710 34.76438874 O 21.80895518 37.67326244 35.87554213 H 21.08817978 37.66377405 36.59680107 NAME = C26H14Cl2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C26H14Cl2/c27-21-13-5-11-17-15-7-1-3-9-19(15)25(23(17)21)26-20-10-4-2-8-16(20)18-12-6-14-22(28)24(18)26/h1-14H/b26-25- # SMILES : Clc1cccc2c1C(=C1C2=C[CH]C=C1)[C]1c2c(Cl)cccc2c2c1cccc2 # Smarts: Unknown # Reference code: ELINUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.77561420 19.11614666 28.73572646 C 18.57029262 20.23847661 28.54555175 C 18.99489968 20.88197230 27.30858746 C 18.85971591 20.47615540 25.98234436 C 19.05385836 21.02262547 29.63894929 H 17.41915895 18.53476484 27.88572047 H 18.34524381 19.54786269 25.73246909 C 18.57996534 20.69627471 30.92195139 C 17.79048217 19.55689643 31.11743011 C 17.41151142 18.76119758 30.03816762 Cl 21.85290965 20.24927666 30.91331594 H 17.46195423 19.31534416 32.12629001 C 19.41483177 21.26637257 24.97396650 C 20.12706468 22.42876811 25.29707180 C 20.27821040 22.83185689 26.62377346 C 19.67800468 22.08085250 27.64258134 C 19.79312918 22.16659362 29.10755304 C 20.49594323 27.38355059 29.62948636 C 19.72615214 26.71702262 28.66722625 C 19.69343594 25.32362921 28.61432904 C 20.47037826 24.58355367 29.51478528 H 19.31318856 20.96631358 23.93124431 H 20.57948998 23.02202033 24.50274064 H 20.86446662 23.71993236 26.85281322 H 20.50282909 28.47296735 29.65693580 H 19.13514763 27.29352646 27.95589692 H 19.06156882 24.82783346 27.87969377 Cl 18.85715056 21.69624697 32.31516905 C 22.05604570 21.86761580 31.51127104 C 22.96071654 22.03528321 32.56632826 C 23.28204331 23.30894752 33.03123966 C 22.74052376 24.44296724 32.41828166 C 21.83297655 24.27398352 31.38140100 C 21.21365929 25.26710648 30.51268806 C 21.23062329 26.65932907 30.57032089 C 20.51703464 23.13963780 29.79700929 C 21.41087176 22.98023138 30.94293842 H 23.42334929 21.15277796 33.00364852 H 23.99021790 23.41363567 33.85268879 H 23.04697031 25.43987789 32.73427337 H 21.79248222 27.17905394 31.34691158 NAME = C23H35N3O3S:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C23H35N3O3S/c1-5-23-20-13-22(24-25-12-6-7-18(25)15-29-4)17(3)21(20)14-26(23)30(27,28)19-10-8-16(2)9-11-19/h8-11,17-18,20-21,23H,5-7,12-15H2,1-4H3/b24-22+/t17-,18+,20-,21+,23+/m1/s1 # SMILES : COC[C@@H]1CCCN1/N=C/1\C[C@@H]2[C@H]([C@H]1C)CN([C@H]2CC)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: BETJIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.66651055 30.03929449 26.04778005 H 8.76590815 28.09113453 26.00804910 C 11.30010951 27.29032988 25.37841075 H 11.03342978 28.25840109 24.93567893 H 11.07575672 26.51675928 24.62827418 H 12.38353155 27.27728020 25.54817680 S 8.16773800 26.18391640 30.49503736 O 6.75684388 26.29124091 30.18160494 O 8.73050752 25.00001753 31.11095299 N 8.53135082 27.45063390 31.49566303 N 12.56071990 30.40939753 30.54865385 N 12.65183901 30.80325197 29.24187762 C 7.93029602 28.79475604 31.25673332 H 7.65186743 28.89451774 30.19507954 C 9.08342677 29.74897354 31.59872935 H 8.70306750 30.68122136 32.03726776 C 9.96183882 28.97526603 32.60894550 H 9.55807368 29.02345323 33.62943814 C 9.88226511 27.53405534 32.08515592 H 10.66312981 27.35543573 31.32374822 H 10.00277937 26.78039467 32.87089766 C 6.66724504 28.99449329 32.10538890 H 6.03592902 28.10575539 31.97454316 H 6.94980199 29.02403902 33.17001098 C 5.88187250 30.24861081 31.72158081 H 4.97828775 30.34913441 32.33655531 H 5.56223180 30.20784987 30.67012856 H 6.47019299 31.16816867 31.85294043 C 10.04525880 30.06364142 30.43131680 H 9.92788143 29.32776364 29.62202523 H 9.85322058 31.04741517 29.97539537 C 11.43497142 30.03157007 31.04242014 C 11.34919637 29.62982083 32.51035723 H 11.29682044 30.56632811 33.09946203 C 12.52867405 28.81646555 33.03661230 H 12.63938428 27.86966616 32.48997343 H 12.40470532 28.58611616 34.10398552 C 12.09133353 29.94931423 28.17098901 H 11.10955637 30.31853482 27.83756580 H 11.94784880 28.92656659 28.55322225 C 13.13227498 29.99723396 27.03939755 C 13.97800116 31.23757326 27.35389112 C 9.07421231 26.48081952 28.98413433 C 10.38078467 26.00096566 28.84987480 H 10.81301097 25.38866113 29.63946235 C 11.09867639 26.28086294 27.68876018 H 12.11496337 25.89765530 27.58467310 C 10.53667364 27.03453332 26.64893583 C 9.22623884 27.50874449 26.80775577 C 8.49275086 27.23468310 27.95921344 H 7.46410448 27.57678244 28.05975438 H 13.48907352 32.15137831 26.99144372 H 13.46222334 29.37686159 32.90858643 H 14.98497321 31.19388859 26.92142624 C 14.00894202 31.24956113 28.88059278 H 14.75211799 30.51578931 29.25651067 O 13.58089474 33.62724900 28.96112131 C 14.35971680 32.58288499 29.52355413 H 14.17909070 32.50758657 30.61232885 H 15.44012275 32.78432149 29.37455107 C 13.78668077 34.85945778 29.62352181 H 13.14640387 35.60267258 29.13408961 H 14.83965304 35.19215833 29.55391708 H 13.51321605 34.79650876 30.69316000 NAME = C12H8Cl6O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H8Cl6O/c13-8-4-2-1-3-5(4)9(14,12(8,17)18)11(16)7(3)19-6(2)10(8,11)15/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,8-,9+,10+,11- # SMILES : Cl[C@]12[C@H]3[C@H]4[C@H]5[C@]2(Cl)[C@]2([C@@](C1(Cl)Cl)([C@@H]3[C@@H](C4)[C@H]2O5)Cl)Cl # Smarts: Unknown # Reference code: BEXGUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.52458082 49.28694486 42.28964089 C 28.36129950 50.63215431 43.28659564 C 29.63712286 50.70648128 42.38815439 C 29.78076799 49.86415584 45.12163730 C 28.68310455 49.36522883 44.11012225 C 29.42352285 48.36162566 43.20519467 C 30.11037277 49.24676375 42.11060432 C 31.66445419 49.95312714 43.54272430 C 31.05591199 49.10358547 44.70942013 C 30.51764301 47.79348835 44.11891498 H 29.48245693 49.73232763 46.16495514 H 27.79797320 48.96666595 44.61268571 H 28.76503656 47.61247110 42.75289057 H 29.90859046 48.91704063 41.08854081 H 32.72105505 50.19543570 43.68032614 H 31.77480843 48.98047247 45.52639873 H 30.08958129 47.15113313 44.90067721 H 31.27878324 47.22232653 43.57468944 Cl 27.33994215 51.63851808 45.67075489 Cl 28.38888991 53.41619119 43.65582317 Cl 29.49005345 51.64104927 40.89736751 Cl 31.67662379 52.63474284 42.91205523 Cl 30.71776775 52.32889900 46.00726148 C 28.51933122 51.78113556 44.32069945 C 30.75731334 51.21562225 43.42038716 C 29.95019150 51.35432138 44.75072230 NAME = C35H27NO3:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C35H27NO3/c1-39-31-23-21-25-13-9-11-19-29(25)33(31)32-28-18-10-8-12-24(28)20-22-30(32)35(37)36(38)34(26-14-4-2-5-15-26)27-16-6-3-7-17-27/h2-23,34,38H,1H3 # SMILES : COc1ccc2c(c1c1c(ccc3c1cccc3)C(=O)N(C(c1ccccc1)c1ccccc1)O)cccc2 # Smarts: Unknown # Reference code: BIDKEE01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.73235859 30.34637124 25.18620817 C 16.41601589 27.49634821 24.50764553 C 13.83636949 29.48225689 26.40369776 C 15.67128868 27.86532849 25.78306937 C 15.73745218 27.57782449 23.28340977 C 16.36651232 27.21350488 22.09501963 C 13.92735848 31.82822426 25.82346030 C 15.16644303 31.62136666 25.21116443 C 17.73768715 27.04273207 24.51657406 C 13.26569417 30.75514552 26.42312202 C 18.37022146 26.68048644 23.32480439 C 17.68923121 26.76418706 22.11114566 H 14.85356977 27.13924969 25.91621788 H 14.70598895 27.93297132 23.26229748 H 16.69192988 30.18179192 24.69690130 H 18.18366512 26.48000067 21.18233388 H 13.32617414 28.64815214 26.88779294 H 15.82171077 27.27830019 21.15298926 H 19.40284571 26.33169431 23.34901032 H 18.27952030 26.97724668 25.45856684 H 15.69082102 32.45530006 24.74394924 H 12.30258350 30.90668750 26.91032948 O 17.53227337 28.53976600 27.21000353 O 15.21449682 25.93163109 27.80300928 O 16.49000460 30.11652150 29.26212077 N 16.46021042 27.66416246 26.99495227 C 16.55791711 27.53531399 30.27867610 C 15.29180987 28.32436932 30.21819308 C 16.98056274 26.78279547 29.19283101 C 14.06847715 27.75348159 30.68037996 C 16.13638428 26.73442556 27.94774202 C 17.33596915 27.53423241 31.47883373 C 18.16363914 26.00802541 29.25714665 C 16.95841721 28.28203547 32.62458208 C 12.93157630 29.87374860 30.21215305 C 13.99660769 26.41511357 31.15043785 C 15.28699720 29.63100741 29.74156667 C 12.86850743 28.54080114 30.67916468 C 14.10973972 30.41276105 29.74836363 C 11.65861324 27.96487368 31.14589025 C 12.80557150 25.88682279 31.59650690 C 11.62438276 26.66477748 31.59769564 C 16.56293860 31.49848762 28.88889174 H 16.04267285 28.87102666 32.59026778 H 14.89553836 25.80167484 31.13552849 H 18.46133132 25.42574067 28.38543179 H 16.31090665 32.14727137 29.73986809 H 10.75312023 28.57379407 31.13841751 H 17.60565606 31.66746422 28.60199034 H 12.02407730 30.47922925 30.21295284 H 14.12347651 31.43099907 29.36919348 H 12.77081109 24.85459300 31.94458887 H 10.68945441 26.23108497 31.95192522 H 15.90975432 31.71987855 28.03321544 H 17.21843247 29.14815632 27.92394735 H 13.47864505 32.82178419 25.82962904 C 18.53777672 26.75249773 31.53599435 C 18.92304685 25.99361518 30.40178964 C 19.30711426 26.75766244 32.72774007 C 17.72924943 28.26543891 33.76740300 C 18.91474984 27.49790208 33.82166515 H 17.42172252 28.84587546 34.63730726 H 19.51547890 27.49183880 34.73109662 H 20.21974948 26.16065000 32.76239179 H 19.83518704 25.39725303 30.45075280 NAME = C13H18O3(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H18O3/c1-7-5-11(14)10-6-12(15)16-13(10)9-4-2-3-8(7)9/h9-11,13-14H,2-6H2,1H3/t9-,10-,11+,13-/m1/s1 # SMILES : O=C1O[C@H]2[C@H](C1)[C@@H](O)CC(=C1[C@H]2CCC1)C # Smarts: Unknown # Reference code: BIFWUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.57181318 38.78244015 26.37864822 C 29.88854688 39.28151213 27.67210428 C 30.04571147 38.35015043 28.85533744 C 31.22993302 38.19195351 29.47555253 C 28.81797602 37.56897064 29.23187827 H 30.60692848 39.63027563 25.66565183 H 30.29368249 40.27873316 27.90816812 H 28.82158522 39.44640796 27.45533813 H 29.00105815 37.97877292 25.51230737 H 28.97595793 36.90508064 30.08835921 H 28.48557642 36.95256908 28.38088781 H 27.98126764 38.24266853 29.47762461 H 30.83159527 37.37983894 31.47486337 O 35.38519270 38.49189499 25.49577097 O 34.14061868 39.15948678 27.25226862 C 34.29862072 38.61758283 26.00150866 C 32.93406536 38.25842964 25.43205658 C 31.99849568 38.30396926 26.63661015 C 32.73502028 39.22873814 27.62070260 C 32.55325050 38.87268221 29.11019455 C 31.49643046 37.21617968 30.61474325 C 33.61019934 37.89395303 29.66376145 H 32.67729191 39.01891650 24.67659226 H 32.97711919 37.29349772 24.91763213 H 31.92405336 37.30095460 27.08347584 H 32.43496066 40.27553642 27.44975478 H 32.63875410 39.80820773 29.69344999 H 31.31796225 36.18212472 30.27571529 H 34.59335779 38.36100772 29.78820116 H 33.73793260 37.04879159 28.96822676 C 32.98043261 37.40846707 30.97175505 H 33.44807905 36.49534293 31.36100539 H 33.08823899 38.18355815 31.74613293 NAME = C30H24N4O6:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C30H24N4O6/c35-25-13-14-26(36)32(25)22-7-1-19(2-8-22)31(20-3-9-23(10-4-20)33-27(37)15-16-28(33)38)21-5-11-24(12-6-21)34-29(39)17-18-30(34)40/h1-12H,13-18H2 # SMILES : O=C1CCC(=O)N1c1ccc(cc1)N(c1ccc(cc1)N1C(=O)CCC1=O)c1ccc(cc1)N1C(=O)CCC1=O # Smarts: Unknown # Reference code: BIHRIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.30182663 12.67802573 30.03386628 O 25.49675600 22.09995654 34.85407112 O 27.76184219 15.07305002 31.31469719 N 26.18156234 23.87578540 33.50894284 C 28.88028429 21.76211601 31.03394953 C 29.29324789 22.91857117 31.71457099 H 29.24969929 23.26970016 28.80461224 C 28.40487671 23.61639691 32.52318406 H 28.73571789 24.51131863 33.04611517 C 27.09134000 23.16352427 32.67410860 C 26.67174205 22.01056580 32.00484956 H 25.64840715 21.65822907 32.11639947 C 27.55687372 21.31911390 31.18730474 H 27.22268462 20.42692879 30.66030762 C 25.44238282 23.27219270 34.54909146 C 29.62346458 18.92583234 31.40498054 H 29.50353709 19.46664756 32.34228401 C 29.61770229 17.53658680 31.40411938 H 29.49269848 16.99438936 32.33913403 C 28.75336737 14.63121698 30.77453650 C 29.11795215 13.16704101 30.58057443 O 26.43521122 25.98890271 32.55916076 C 25.92585030 25.25816315 33.38176308 C 24.91166767 25.64261790 34.44847523 H 25.35644834 26.41948370 35.08377124 H 24.04479709 26.09706171 33.95236586 C 24.58794940 24.35083011 35.19770899 H 23.53505853 24.05013619 35.12057410 H 24.82988479 24.38569975 36.26744918 H 30.39941701 12.68994711 28.84465845 H 31.26617335 12.67802565 30.37863381 O 34.07124402 22.09995662 25.55842881 H 30.83228217 24.51131872 27.36638484 C 34.12561721 23.27219276 25.86340851 O 31.80615786 15.07304990 29.09780282 N 29.78399995 21.05416090 30.20624992 N 33.38643770 23.87578543 26.90355715 N 29.78400009 15.41059474 30.20625010 C 30.68771564 21.76211603 29.37855035 C 30.27475210 22.91857124 28.69792894 H 30.31830071 23.26970005 31.60788769 C 31.16312332 23.61639697 27.88931591 C 32.47666002 23.16352430 27.73839137 C 32.89625792 22.01056580 28.40765039 H 33.91959282 21.65822906 28.29610052 C 32.01112620 21.31911389 29.22519517 H 32.34531528 20.42692877 29.75219228 C 29.78399995 19.63904453 30.20624993 C 29.94453531 18.92583227 29.00751936 H 30.06446270 19.46664745 28.07021585 C 29.95029768 17.53658674 29.00838062 H 30.07530147 16.99438922 28.07336601 C 29.78400002 16.83611073 30.20625002 C 30.81463271 14.63121697 29.63796371 C 30.45004785 13.16704099 29.83192569 C 34.65633239 25.64261795 25.96402484 H 34.21155173 26.41948379 25.32872887 H 35.52320299 26.09706172 26.46013422 C 34.98005062 24.35083019 25.21479101 H 36.03294150 24.05013625 25.29192586 H 34.73811521 24.38569989 24.14505083 O 33.13278888 25.98890270 27.85333935 C 33.64214977 25.25816317 27.03073698 NAME = C25H30O5S2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C25H30O5S2/c1-24(2)27-20-18(26-23-22(21(20)28-24)29-25(3,4)30-23)15-19(31-16-11-7-5-8-12-16)32-17-13-9-6-10-14-17/h5-14,18-23H,15H2,1-4H3/t18-,20+,21+,22-,23-/m1/s1 # SMILES : CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O[C@@H]2CC(Sc1ccccc1)Sc1ccccc1)(C)C # Smarts: Unknown # Reference code: BIHZUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 53.71996304 59.56081612 49.94397107 C 53.85791838 58.25728544 49.47016171 C 52.74690156 57.41448638 49.37849775 C 51.48821573 57.88641963 49.75250861 C 51.33512631 59.19865842 50.20308846 H 54.59979824 60.19616753 50.04504426 H 54.84596804 57.89501113 49.18486875 H 52.86284405 56.39363521 49.01501732 H 50.61517273 57.23805735 49.67751585 H 50.35063008 59.58261771 50.46794118 C 53.67403465 63.93261698 50.30867239 C 52.97136958 62.72983788 49.67872990 C 52.44048529 64.09787410 47.24801355 C 51.66122303 65.01229882 46.51968073 H 50.61673195 65.16411789 46.79348004 C 52.21864680 65.72955702 45.46373369 H 51.59780932 66.43261481 44.90788287 C 53.56614424 65.56839739 45.13160417 H 54.00488583 66.14187502 44.31574848 C 54.34464975 64.66816594 45.85990117 C 53.79060360 63.92601727 46.90314595 H 54.42098321 63.22390019 47.44618874 H 53.69254601 62.10538957 49.14108199 H 53.83826793 64.70491297 49.54627497 H 53.03387213 64.38697445 51.07900037 S 51.61397833 63.19780796 48.53599785 S 52.22566082 61.67171968 50.97250995 C 57.11202708 60.92515427 52.12803725 C 58.41968696 60.13893954 52.23462792 H 59.22951781 60.65257630 51.70137799 H 58.29649699 59.14372818 51.79011312 O 56.75288665 61.05965092 50.73158351 C 55.96756718 60.27645874 52.88781580 H 55.04474430 60.85282682 52.75345686 H 56.20565196 60.22754037 53.95732951 H 55.79789567 59.25788305 52.51880377 H 58.70939809 60.02344162 53.28642749 C 57.00697128 62.38760859 50.28271745 C 57.68797374 63.05848027 51.49435171 C 57.24641365 64.50019523 51.71570515 C 55.72245769 64.71626219 51.61367267 C 55.01369018 63.54712905 50.91626242 C 56.83638112 66.27493718 50.24751089 C 56.65600939 66.18191700 48.73683594 H 55.89969634 66.90110742 48.39903808 H 56.33093075 65.17150097 48.46726364 H 57.60263022 66.40192178 48.22686261 C 57.29176772 67.65221400 50.72050982 H 57.43830120 67.64472294 51.80757534 H 56.53350453 68.40632669 50.47523568 H 58.23579069 67.92994868 50.23563781 H 55.39849823 64.53304408 45.61444842 H 57.64645343 62.35046108 49.39223724 H 58.78441697 63.03741581 51.36631100 H 57.62525572 64.85001646 52.69198731 H 55.27042958 64.84797761 52.60815244 H 54.85374989 62.75626695 51.66801043 O 55.82985954 63.02420205 49.84747761 O 57.27756478 62.26651538 52.60798652 O 57.78969385 65.27312220 50.64990917 O 55.60527103 65.95710751 50.92127497 NAME = C8H10O5:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H10O5/c9-5-1-3(7(10)11)4-2-6(5)13-8(4)12/h3-6,9H,1-2H2,(H,10,11)/t3-,4+,5-,6-/m1/s1 # SMILES : OC(=O)[C@@H]1C[C@@H](O)[C@H]2C[C@@H]1C(=O)O2 # Smarts: Unknown # Reference code: SAGFIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.68456346 37.24011141 30.75584589 H 24.61301030 39.29671814 31.03310531 H 27.01149643 36.39454022 28.16102266 C 27.19846562 35.83207717 30.26386841 C 26.98218024 36.53655296 31.63798015 C 25.21475697 36.62471409 29.36031323 C 26.72190079 36.76868642 29.15192808 C 26.18908458 34.68561034 30.13697737 O 25.03191672 35.19529150 29.58421293 O 26.29416375 33.53238646 30.46346792 C 27.56382817 35.74232712 32.79815362 O 28.88819097 35.48308733 32.60635909 O 26.96327040 35.39164128 33.78998052 H 28.22286210 35.46282479 30.16654480 H 24.99202935 35.91763599 32.20294873 H 29.17448539 34.96283238 33.38176080 O 25.06091464 38.76214061 30.36072285 C 25.49186489 36.83941135 31.87287797 C 24.77084798 37.38007249 30.62588822 H 27.56011665 37.47414595 31.59103915 H 25.37220071 37.55091840 32.70168103 H 27.06384190 37.80385145 29.25880452 NAME = C19H19N3O3(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H19N3O3/c23-18-17(22(24)25)16(14-7-3-1-4-8-14)13-19(20-11-12-21(18)19)15-9-5-2-6-10-15/h1-10,16-17,20H,11-13H2/t16-,17-,19+/m1/s1 # SMILES : O=N(=O)[C@@H]1[C@H](C[C@]2(N(C1=O)CCN2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: EQETUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.07171984 34.47205541 19.64841043 O 12.70270741 33.16366571 20.67580320 N 9.21318850 32.73122594 18.46455584 N 9.68837781 31.38402118 16.72823061 C 9.11142081 31.31558457 18.08585213 C 8.95775691 33.56676134 17.28213828 C 9.92185061 30.37309958 18.99728670 C 4.96296213 29.98223502 18.14437655 C 5.93076123 29.26115406 17.44215262 C 5.33153243 31.14149050 18.82584355 C 11.12095161 31.04362000 19.67556528 C 9.92432532 33.26607477 19.50165477 C 11.90202901 30.06791514 20.53287810 C 10.55427734 32.23674168 20.45579779 C 7.63279693 30.86943654 18.09745607 C 9.06506070 32.56808885 16.11019615 C 6.65753394 31.57934156 18.80451095 C 13.22652361 29.76378325 20.19945990 C 7.25279338 29.70280780 17.41988720 H 13.68484888 30.25647426 19.34112416 H 4.58470588 31.71275796 19.37727104 H 6.93822306 32.48543183 19.34096828 H 5.65593152 28.35075442 16.90954360 H 7.99337208 29.11820710 16.87007881 H 11.79473789 31.44128143 18.90343714 H 9.69958267 32.95167416 15.30188953 H 8.06302714 32.35864808 15.69707629 H 7.96756633 34.03971235 17.32683303 H 9.71211904 34.36132190 17.25803938 H 9.25585122 29.95503010 19.76438726 H 10.26721134 29.52668980 18.38886958 H 9.48202879 30.53941629 16.19413562 O 11.36427057 33.26067575 22.40343748 N 11.63838200 32.95550105 21.24756384 C 13.96547798 28.85722310 20.95978115 C 11.33358491 29.44922632 21.65501077 C 12.07043559 28.54512962 22.41915554 C 13.38863653 28.24413067 22.07225332 H 11.61418480 28.07782365 23.29170905 H 13.96532790 27.54010594 22.67170490 H 10.30661098 29.67411252 21.94833540 H 9.82217800 31.92300092 21.21100213 H 14.99743246 28.63705408 20.68681782 NAME = C33H31NO2:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C33H31NO2/c1-32(2)28-20-21-33(32,29(35)23-28)31(36)34-30(26-16-10-5-11-17-26)27(22-25-14-8-4-9-15-25)19-18-24-12-6-3-7-13-24/h3-17,22,28,30H,20-21,23H2,1-2H3,(H,34,36)/b27-22+/t28-,30-,33+/m1/s1 # SMILES : O=C([C@]12CC[C@@H](C2(C)C)CC1=O)N[C@@H](/C(=C/c1ccccc1)/C#Cc1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: BOPLAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.88938540 44.92495530 40.43561794 C 39.95954204 45.62552409 41.82063449 C 39.02897787 44.75200408 41.25778390 H 38.75365440 43.84125083 41.79024856 C 38.45484049 45.03938227 40.01879338 H 37.73154948 44.35499948 39.57562668 H 40.40630899 45.39235820 42.78694664 C 44.46993046 45.53295120 46.43316812 H 44.52145842 44.96721070 47.37197457 C 44.86015062 44.72646581 45.18704096 H 44.45209818 43.70616647 45.17278831 C 44.21735500 45.53443487 44.06294643 C 41.99485034 44.95932341 45.83080602 H 41.82380889 44.37868312 46.74797104 H 42.26750648 44.25400460 45.03497473 H 41.03613903 45.41351534 45.54552483 O 44.27611485 45.25855560 42.87480059 C 42.35486073 51.00791471 39.85492707 C 43.42841347 50.82423072 38.95729615 H 43.89561219 49.84606333 38.87138270 C 43.90019794 51.88363628 38.18832321 H 44.73315451 51.71936263 37.50413448 C 43.32100994 53.15188668 38.28752805 H 43.69656376 53.97651652 37.68186704 C 42.26000501 53.35392429 39.17274257 H 41.80115724 54.33860628 39.26278642 C 41.78763437 52.29731786 39.94476381 H 40.96043412 52.46028560 40.63754537 C 44.83032004 46.40230542 38.85818206 C 40.33126808 46.80113666 41.15633760 C 38.81852108 46.20899587 39.35043757 H 38.38052100 46.44302651 38.37995427 C 39.74851318 47.08242837 39.91460106 H 40.02929326 47.98984707 39.38059498 C 43.86433380 47.20879751 39.50640518 C 43.04813561 47.93546190 40.05486126 C 41.79188284 49.96740689 40.70204770 H 41.00542072 50.31990093 41.37470965 C 42.07737652 48.63783623 40.79591055 C 41.30586758 47.78142513 41.80704434 H 40.74051568 48.47011913 42.45369032 C 42.47177513 47.52707711 43.95995371 C 43.52158938 46.72870451 44.72917156 C 44.72180575 47.61038049 45.21381986 H 44.32282286 48.58689791 45.51224460 C 43.04057843 46.05797238 46.07574105 C 42.47666586 47.02117087 47.12537022 H 41.49685654 47.40123164 46.81645293 H 43.11198818 47.89364274 47.30796707 H 42.35786272 46.48424696 48.07848339 O 41.88652631 48.47452821 44.48962085 N 42.22780257 47.09561995 42.69670614 H 42.86343287 46.38725565 42.31638613 C 46.23746054 44.42357411 38.82132694 H 46.58272423 43.50558391 39.29700364 C 46.75178435 44.80331099 37.57852435 H 47.49658732 44.18198049 37.08158748 H 45.94345262 44.63792020 45.02405998 C 46.30786879 45.98279464 36.97419865 H 46.70519211 46.28259770 36.00446817 C 45.35649047 46.77879884 37.60395073 H 45.00272347 47.69627625 37.13486353 H 45.44059651 47.78441854 44.40313904 C 45.32362677 46.81770892 46.40857216 H 46.38718794 46.58858600 46.26319785 H 45.24158057 47.38071995 47.34584897 NAME = C12H16O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1 # SMILES : OC[C@H]1O[C@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O # Smarts: Unknown # Reference code: BOPXEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.19294517 39.97132666 39.85888445 C 20.20660081 40.45704009 34.78136232 H 20.53678981 40.34364643 33.74963860 C 20.47773757 39.46343554 35.72032358 H 21.02926848 38.57027966 35.42624440 C 18.84575168 39.91367176 39.62633387 H 18.47897764 39.00406141 39.11973892 O 18.89695943 40.98659977 38.70668370 C 17.89031038 40.33093049 40.76842218 H 17.81935865 39.44900329 41.43748741 C 19.92435263 41.10260202 42.01443964 H 19.84073299 40.26970216 42.74207307 C 20.79046013 40.62334724 40.84741067 C 22.12980954 40.03875986 41.27924612 H 22.66784947 40.78540231 41.87616342 H 22.72500257 39.81936449 40.37514860 O 21.99050591 38.87956794 42.09590783 H 21.46231622 38.24449235 41.58519802 O 20.11371769 39.55746948 40.13923112 C 19.36029831 40.74490681 37.43027322 C 20.06708137 39.59861441 37.04969095 H 20.32560211 38.83557291 37.78025089 C 19.51326604 41.60411416 35.17913317 H 19.29554955 42.39029539 34.45624712 C 18.51527347 41.48759517 41.54604357 H 18.57938506 42.36470717 40.88542085 O 17.73259255 41.93014858 42.66009507 H 17.45731699 41.15086207 43.17129600 O 20.57591368 42.21646523 42.61413528 H 19.91393365 42.63471120 43.19201668 H 20.97526430 41.47029350 40.16461414 C 19.08824096 41.75082819 36.49607926 H 18.53692926 42.63192803 36.82182254 NAME = C13H14O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H14O/c14-13-11-5-6-12(13)8-10-4-2-1-3-9(10)7-11/h1-4,11-12H,5-8H2/t11-,12+ # SMILES : O=C1[C@@H]2CC[C@H]1Cc1c(C2)cccc1 # Smarts: Unknown # Reference code: BOVDIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.81242601 49.69108874 47.45520304 C 42.23941786 47.87302948 47.98848419 C 42.65083531 46.83633420 48.82314800 C 42.46588857 46.95470510 50.19900524 C 41.87349569 48.10717474 50.71042103 C 41.46744695 49.16607721 49.88574508 C 40.84220915 50.37518560 50.54446814 C 39.45250515 50.82492748 49.99139457 C 38.55443791 49.66253703 49.52830625 C 38.76223318 49.52969644 47.98045995 C 39.77647451 50.61770194 47.58084361 C 41.25210046 50.11292190 47.49529602 C 41.65530734 49.04584530 48.48807084 H 42.37388481 47.77737180 46.90958239 H 43.10451820 45.94065845 48.39921275 H 42.77222096 46.15333965 50.87114262 H 41.71820530 48.19694823 51.78703139 H 41.52493092 51.23984631 50.49128777 H 40.71956979 50.14942834 51.61242715 H 38.80202014 48.72755511 50.04610412 H 39.11522762 48.52688359 47.70959939 H 41.40885500 49.70856748 46.48611178 H 41.91627038 50.98944327 47.57994710 C 39.70259776 51.62290714 48.72044591 O 39.86557054 52.82473037 48.63906291 H 38.98380672 51.46952624 50.74475014 H 39.53648984 51.11607101 46.63387706 NAME = C29H29ClN2O7:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C29H29ClN2O7/c1-29(2)37-27-26(35-17-18-9-5-3-6-10-18)25(36-28(27)38-29)22-23(32(33)34)24(19-13-15-20(30)16-14-19)39-31(22)21-11-7-4-8-12-21/h3-16,22-28H,17H2,1-2H3/t22-,23+,24-,25-,26+,27-,28-/m1/s1 # SMILES : Clc1ccc(cc1)[C@H]1ON([C@H]([C@@H]1N(=O)=O)[C@H]1O[C@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: BUFJIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.24387576 18.37546513 34.66994368 C 25.43351670 25.81818332 35.76742331 C 25.97917038 26.61268493 34.75056206 C 24.02816557 21.17291949 35.57503566 C 23.69553035 22.40202019 34.98299037 H 24.46372230 23.14875539 34.79520683 C 22.37306199 22.67809393 34.64982490 H 22.13810775 23.63768132 34.18896987 C 21.36265023 21.74707730 34.90112509 H 20.32955656 21.96713975 34.63529845 C 21.69561496 20.53284489 35.50142957 H 20.92022364 19.79547642 35.70995880 C 23.01597672 20.24170471 35.84410563 H 23.26831063 19.30094830 36.32741728 N 25.37135350 20.94232609 35.99143856 C 23.76628283 27.34076964 34.10328435 H 23.11933912 27.93197341 33.45530589 C 25.15151274 27.36673257 33.92084448 C 24.04569272 25.79666860 35.94141820 H 23.61162155 25.16785042 36.71970608 C 23.21453478 26.55614133 35.11627933 H 22.13474874 26.52949804 35.26286347 H 28.70033081 15.09498507 34.30596798 H 26.93408820 16.74672823 33.72880720 N 25.90284923 20.00479078 32.89035373 O 25.74011730 21.08832036 32.34461123 O 25.58748632 18.91249944 32.42167197 C 27.78535342 17.91898606 36.80620828 H 27.51673186 18.69967764 37.51550226 C 28.77628298 16.99465417 37.13606426 H 29.29301969 17.05302432 38.09233388 C 29.10149715 15.98870837 36.22788476 C 28.44121615 15.89053882 35.00199627 C 27.45080937 16.81753130 34.68676700 C 27.12053612 17.84537138 35.57880790 C 26.09008204 18.87101299 35.17015819 C 26.63703562 19.97859813 34.24326244 H 27.68170324 19.82095859 33.95113169 C 26.44545243 21.26679700 35.04916417 H 26.15895106 22.09556596 34.39691911 C 27.70981976 21.64263500 35.81894716 H 27.95052151 20.85211298 36.54920251 C 27.62720428 22.97348773 36.57865357 H 27.21194742 22.83253854 37.58866443 C 29.11131737 23.37046018 36.63197508 H 29.25878365 24.45949881 36.71162973 C 29.72202964 22.76091513 35.35880675 H 29.92842826 23.44848672 34.52997358 C 30.95438908 22.02738794 37.19869577 C 30.88877833 20.54415613 37.54463648 H 30.03020330 20.07348561 37.05284362 H 30.79449999 20.41378701 38.63002691 H 31.80029768 20.03576635 37.20730004 C 32.18884140 22.72123342 37.76137166 H 33.09901098 22.28640977 37.33009282 H 32.22512626 22.60665652 38.85170581 H 32.15973356 23.78975842 37.51651267 C 26.32475818 24.97404804 36.63400856 H 27.14584558 25.58094395 37.05863273 H 25.75167602 24.54624326 37.47507278 H 27.06006313 26.62985711 34.60415573 O 25.62434905 19.58119058 36.35277375 O 28.78517097 21.79212849 34.87771917 O 29.75872252 22.67207689 37.69059036 O 30.94830733 22.21548704 35.76839801 O 26.86125054 23.90832764 35.83333486 Cl 30.34267454 14.83491341 36.62973746 NAME = C8H12F2IO3P:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C8H12F2IO3P/c1-4-13-15(12)8(9,10)5-6(11)7(2,3)14-15/h5H,4H2,1-3H3/t15-/m0/s1 # SMILES : CCO[P@]1(=O)OC(C)(C)C(=CC1(F)F)I # Smarts: Unknown # Reference code: MELCEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 153, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.52363909 47.83077398 43.54022642 H 34.20977849 49.03392398 43.43030001 H 35.78959431 49.36536170 42.67111910 I 33.14770202 49.04041636 46.32197335 O 37.26377498 49.37561190 44.74042345 C 35.80868840 49.56586942 44.81336021 C 35.24529117 48.87113464 46.04667380 C 35.91619845 48.15886375 46.95911048 C 37.39752792 47.93491028 46.93824168 C 35.54179196 51.07615302 44.82362605 H 36.05773294 51.52754313 43.96804978 H 34.46878861 51.28126137 44.73635820 H 35.91623995 51.53219274 45.74651192 H 35.40395247 47.68916089 47.79955854 F 37.68110101 46.68979753 46.40384837 P 38.28997854 49.24397443 45.95677741 F 37.85971380 47.90655010 48.24225430 O 39.66899916 48.94171075 45.54449901 O 38.06733842 50.56914824 46.82757021 C 39.18229978 51.23316387 47.50330916 H 39.04841483 52.30009212 47.28276829 H 40.11829169 50.89267056 47.04181661 C 39.15057856 50.96200003 48.99268858 H 39.31586095 49.89958989 49.20771959 H 39.94567197 51.53977899 49.48434461 H 38.18921545 51.26167949 49.42902692 NAME = C13H14OS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H14OS/c14-15(12-4-2-1-3-5-12)13-9-10-6-7-11(13)8-10/h1-7,10-11,13H,8-9H2/t10-,11+,13+,15+/m0/s1 # SMILES : O=[S@](c1ccccc1)[C@@H]1C[C@@H]2C[C@H]1C=C2 # Smarts: Unknown # Reference code: SAGTID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.35854072 20.46234871 18.51839436 H 20.67917811 19.32065626 16.50304379 C 21.07877896 19.78011435 19.82408777 H 20.76998083 18.74134484 19.99393362 H 20.91489147 20.38572514 20.72450765 H 20.71859264 22.45084858 19.25342638 C 22.61880368 21.40473205 18.94675268 C 21.17955829 21.77417775 18.51969517 C 21.10624371 19.53289414 17.48138777 C 22.34188571 19.22664194 17.91087820 H 23.37796517 21.60056904 18.17740967 H 23.13202559 18.72470239 17.35543025 C 22.52032242 19.87405796 19.27492543 H 23.33405245 19.48990000 19.90000336 C 23.38457607 26.48146539 18.37881925 C 24.34561301 25.52040815 18.05082403 C 24.31339734 24.26432290 18.65560072 H 21.14857368 22.25710888 17.53710572 H 23.41685843 27.46403226 17.90853313 H 25.12753019 25.75337136 17.32802220 H 25.07362991 23.51912808 18.41481496 S 23.24805502 22.36520463 20.41407912 O 22.15762832 22.44077947 21.44276460 C 23.30243114 23.97649150 19.57575918 C 22.35166486 24.93232913 19.92595910 C 22.39388271 26.18853902 19.31777414 H 21.60033395 24.67694376 20.67400581 H 21.65186017 26.94214226 19.58211876 NAME = C20H38O2Si2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C20H38O2Si2/c1-23(2,3)21-19-15-9-14-18-12-8-7-11-17(18,19)13-10-16-20(18,19)22-24(4,5)6/h7-16H2,1-6H3/t17-,18-,19-,20-/m1/s1 # SMILES : C[Si](O[C@]12CCC[C@]34[C@]1(CCC[C@]23O[Si](C)(C)C)CCCC4)(C)C # Smarts: Unknown # Reference code: CAFBOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 35.04560189 29.86428028 40.75068682 O 31.46197854 30.04265464 42.58874276 O 33.77450972 30.79623036 40.20496527 C 32.37272650 30.65743894 40.31981699 C 31.91521245 29.27212997 39.87437511 C 30.41643463 29.01425744 40.12575844 C 29.62414713 30.29560902 40.45618347 C 30.29257500 28.18364237 44.30389146 C 32.10172544 30.40269612 45.42211400 C 34.73754028 29.16497235 42.46920665 C 35.41688550 28.46506018 39.54815405 H 32.50547257 28.52118546 40.41667687 H 32.17612907 29.16550190 38.81102043 H 29.97349233 28.51916364 39.25079652 H 30.32082368 28.31177488 40.96064083 H 28.93175594 30.52029549 39.63761982 H 28.98710178 30.11708322 41.33526163 H 29.88320487 27.98888104 45.30499301 H 31.14923752 27.51261977 44.15250196 H 29.52279380 27.92227961 43.56486696 H 28.53167156 30.86010768 43.59960971 H 31.71023443 30.20341532 46.43033552 H 33.00658666 29.79480110 45.28572057 H 35.57801184 28.52179012 42.76810592 H 33.81548618 28.57140112 42.51058046 H 34.64438107 29.96777192 43.21242222 H 36.35946169 27.96689926 39.81816077 H 35.52161209 28.85331894 38.52565405 H 34.62536139 27.70433192 39.54089866 H 37.41895197 30.54522065 41.07856469 C 30.92069741 31.86578720 38.28395350 C 29.83869044 32.98436459 38.29048258 H 31.66044291 32.08150774 37.49764892 H 30.46533863 30.89958398 38.02411945 H 29.20711779 32.88086208 37.39572919 H 30.34342262 33.95372308 38.17643882 C 31.55707598 31.82029371 39.66870151 C 30.47835539 31.54797490 40.76390236 C 31.67863402 31.10118270 41.67712620 C 32.40651496 32.26840848 42.33639630 C 32.93384040 33.30477311 41.32375992 C 32.34402959 33.13098484 39.90918221 C 28.90818117 33.04765542 39.53533047 C 29.56222889 32.75802532 40.91844165 C 29.32857080 31.11493319 44.31081713 C 36.49193263 31.05824963 40.78611491 H 33.23871644 31.85974829 42.92483509 H 31.71844475 32.73856183 43.05588701 H 32.72665274 34.31903537 41.69154795 H 34.02366612 33.21445959 41.26485937 H 31.70865922 33.99005700 39.66794014 H 33.15919084 33.14149208 39.17178927 H 28.43780595 34.04178541 39.56204333 H 28.07880862 32.34076886 39.39298285 H 28.76692554 32.58774393 41.65962343 H 30.12389843 33.63793820 41.26345353 H 28.91432464 31.02480201 45.32549178 H 29.59807294 32.16795991 44.15441193 H 32.39263230 31.46061084 45.37915266 H 36.31352372 31.87021110 41.50439202 H 36.65197005 31.50944660 39.79742039 NAME = C17H12O(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C17H12O/c18-12-14-11-10-13-6-4-5-8-15(13)17-9-3-1-2-7-16(14)17/h1-12H # SMILES : O=CC1=CC=c2c(=C3C1=CC=CC=C3)cccc2 # Smarts: Unknown # Reference code: CALBIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.17288796 45.51140548 42.60002356 H 57.11682598 42.11197757 40.64124884 H 56.77108744 44.39852723 40.87879966 H 56.36941863 46.20034708 42.33318226 O 55.94265469 47.22473499 44.46622397 C 57.03829222 46.75124479 44.73589632 H 57.56986469 47.06680305 45.66417270 C 60.14067116 42.16802072 43.04018235 C 59.79289724 40.97937455 42.40306702 C 58.70887427 40.96424960 41.52273478 C 57.97166694 42.12449910 41.31866296 C 58.27964526 43.32872341 41.98283189 C 57.77555321 45.79914704 43.88276205 C 62.03460222 45.93138466 43.92249994 C 61.25134056 44.93187981 43.26773803 C 59.93372569 44.59604793 43.45736762 C 59.41938139 43.35346827 42.82633203 H 60.99669188 42.19455270 43.71464013 H 60.37525476 40.07575035 42.58037949 H 58.43573472 40.04713246 41.00120593 H 61.77008827 44.36251156 42.49275431 C 59.02214956 45.37733952 44.30420116 C 59.51128277 45.59412788 45.67020069 C 60.72392291 46.10295994 46.02812225 H 58.82041240 45.34177707 46.47725440 H 60.87708715 46.28471358 47.09469197 H 62.96622811 46.20718193 43.42460576 C 61.81051742 46.45548475 45.16718096 H 62.57637582 47.11003255 45.58655667 NAME = C27H29FN2O4:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C27H29FN2O4/c1-2-9-25(28)26(34-27(31)23-14-16-24(17-15-23)30(32)33)20-29(18-21-10-5-3-6-11-21)19-22-12-7-4-8-13-22/h3-8,10-17,25-26H,2,9,18-20H2,1H3/t25-,26+/m1/s1 # SMILES : CCC[C@H]([C@@H](OC(=O)c1ccc(cc1)N(=O)=O)CN(Cc1ccccc1)Cc1ccccc1)F # Smarts: Unknown # Reference code: CANPAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.39987235 23.78542956 24.32373611 C 35.42599030 25.05768599 23.74540258 C 34.82178206 19.71571207 24.48616036 C 33.48882224 19.32196650 24.63907058 C 33.02017055 18.84903493 25.86748353 C 33.88547972 18.76878683 26.95801279 C 35.22013323 19.15915674 26.81275445 H 34.25428031 22.93111125 22.70244834 H 34.09517359 22.09717558 24.25679624 H 35.01350985 25.20024269 22.74436894 H 34.53278750 20.14641679 22.39350730 H 32.80925484 19.39040365 23.78739884 H 31.97757964 18.54838333 25.97196011 H 33.52313040 18.40279929 27.91868546 H 35.90256397 19.09167201 27.66048156 C 36.46965509 25.97369807 25.72528978 C 35.96252492 26.14740858 24.43817995 H 36.88675445 26.82089279 26.26974284 H 35.97815939 27.13298074 23.97240094 F 40.17062153 20.98236798 21.22170054 C 38.92873680 21.61736143 20.99006921 C 39.18604620 23.01608198 20.44781356 C 39.96311878 23.05051802 19.12443655 C 39.21769456 22.44344401 17.93381506 C 38.12127107 21.54736369 22.28258215 O 38.72354573 22.43115631 23.25717240 C 38.96565711 21.94239745 24.49614522 O 38.82842417 20.78108022 24.82904430 C 39.41921299 23.02887314 25.41617386 C 39.61146784 22.70516278 26.76577755 C 39.97663961 23.68767420 27.67774645 C 40.15133304 24.99178323 27.21671284 C 39.98049085 25.33594789 25.87819397 C 39.60987700 24.34533177 24.97667313 C 36.66215840 21.98449328 22.11688387 N 35.84681453 21.60308946 23.26056908 C 35.92435540 23.62023928 25.61402358 C 36.44546994 24.70554505 26.31281405 C 35.33172765 20.23559386 23.16286747 C 35.68692615 19.62895014 25.58651683 H 38.40391096 20.99494306 20.24596167 H 38.21166564 23.51565995 20.31560462 H 39.72792495 23.58431099 21.21707695 H 40.20499921 24.10075518 18.90260784 H 40.92725347 22.53957146 19.26185173 H 39.79537614 22.56106094 17.00765884 H 38.24301348 22.92990417 17.77976962 H 39.03557939 21.36737150 18.06251290 H 38.18236458 20.52203619 22.67273492 H 39.45764518 21.67524166 27.08323533 H 40.12170918 26.36826314 25.56857603 H 39.44100440 24.59450383 23.93241013 H 36.25842849 21.58583849 21.16078373 H 36.65254233 23.07951118 22.03373180 H 35.92092029 22.62696873 26.06520159 H 36.84715484 24.56205212 27.31604797 H 36.16145429 19.59631797 22.82357162 H 36.72782773 19.93387793 25.47220157 N 40.51712603 26.05199829 28.18683800 O 40.68569438 25.71665288 29.36048180 H 40.12383462 23.46804349 28.73235372 O 40.62456670 27.20298213 27.75886132 NAME = C26H29F6NO3:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C26H29F6NO3/c1-15-16(2)33(23(34)36-24(3,4)5)21(18-9-7-6-8-10-18)22(15)35-14-17-11-19(25(27,28)29)13-20(12-17)26(30,31)32/h6-13,15-16,21-22H,14H2,1-5H3/t15-,16-,21-,22-/m0/s1 # SMILES : C[C@H]1[C@H](C)N([C@H]([C@H]1OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: CARHOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.57814572 31.55845826 35.10760995 C 20.26675349 33.22897281 33.93174932 C 19.82911261 31.02476301 35.03521091 C 17.58659356 31.05445200 36.07946430 C 18.15676065 31.07968858 37.49967976 H 18.97998990 30.36757567 37.61497133 H 17.36340537 30.81367191 38.21127038 H 18.51503027 32.08589128 37.75054111 C 17.12265656 29.65683876 35.66351528 H 16.29245769 29.33473852 36.30698583 H 17.93735460 28.93039488 35.74979709 H 16.76514781 29.66669277 34.62523603 C 16.45767398 32.07676643 35.93982645 H 16.08011646 32.09767973 34.90919327 H 16.81611296 33.08124652 36.19872145 H 15.62660699 31.81688334 36.60817044 H 21.26670657 34.45644842 32.40443703 C 19.83898089 34.08349560 35.10784299 C 18.89583319 35.09782089 34.91379041 H 18.44573325 35.22934286 33.92754335 C 19.05354203 35.73932598 37.24016773 H 18.75358197 36.38365376 38.06588555 C 18.50989648 35.92726245 35.96801925 H 17.77305138 36.71267862 35.79913645 C 22.18764495 32.48219351 32.65027019 H 21.57489065 32.18741094 31.78039552 C 21.95698904 30.00186949 33.18830750 H 22.92702294 29.81133662 32.70962260 H 21.16870238 29.87088758 32.43290878 C 23.63776901 32.63694646 32.20930520 H 24.02048082 31.70390219 31.77592649 O 20.19553344 29.97563179 35.54810896 N 20.62719039 31.84585461 34.27744403 C 21.93544524 31.42265350 33.74227272 H 22.70621219 31.51493167 34.53045985 H 21.80672334 29.25981608 33.97716134 H 21.12165056 33.12433783 36.55038317 C 21.54696940 33.75740227 33.20867764 H 23.73242367 33.41833468 31.44278589 O 22.46807174 34.39251158 34.09234838 F 23.46184105 34.09921108 39.21740894 F 25.33486316 34.65340283 38.23784287 F 20.51270804 39.67798278 36.83196378 C 21.98026291 37.86500420 37.32793865 C 23.31823265 35.57678781 36.48090786 H 23.81507909 34.66475488 36.15620534 F 22.06873786 40.01861399 38.33014632 F 24.56741683 35.86065858 39.89232447 C 22.53370836 36.29043256 35.57544753 C 22.75667848 37.14722920 38.23984497 H 22.83421700 37.46952943 39.27633078 C 23.42436178 36.00428368 37.80568608 C 21.86807403 37.44027618 36.00576666 H 21.22862359 37.98943810 35.31665726 C 21.22935859 39.07812452 37.81475093 C 22.36998421 35.81237114 34.15556993 H 21.39790789 36.15948206 33.77439383 H 23.15537417 36.25550725 33.51237838 C 24.20217889 35.16449302 38.78679593 F 20.35084541 38.75830637 38.80885714 H 24.28073516 32.91537930 33.05270116 C 20.38641077 33.91097347 36.38374901 C 19.99011997 34.72502051 37.44369673 H 20.42848406 34.57376375 38.43003393 NAME = C29H21BrN4O5:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C29H21BrN4O5/c1-38-25(35)23-24(26(36)39-2)34-15-19(30)12-13-22(34)28(16-31,17-32)29(23)20-10-6-7-11-21(20)33(27(29)37)14-18-8-4-3-5-9-18/h3-13,15,22H,14H2,1-2H3/t22-,29-/m1/s1 # SMILES : COC(=O)[C]1[C](C(=O)OC)N2C=C(Br)C=C[C@@H]2C([C@@]21c1ccccc1N(C2=O)Cc1ccccc1)(C#N)C#N # Smarts: Unknown # Reference code: CASBIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.84934745 14.49463659 25.63956649 O 8.20583934 14.92347760 26.95471125 C 11.37993275 15.69334531 25.28725095 C 11.56854710 13.34028451 25.16804750 H 11.63893945 13.35088892 24.07389619 H 10.98570615 12.47916123 25.50672569 C 9.48905301 13.67241845 28.95159285 H 8.46236518 13.76754750 29.32480532 H 10.17815086 13.43461344 29.76540385 H 9.52083245 12.89887670 28.17455603 C 12.45498579 18.66181602 21.83233909 H 13.41981471 18.98170150 21.44497877 C 11.40515780 18.33206491 20.96694864 H 11.56672175 18.39721848 19.89128312 C 10.16581577 17.91760747 21.45494159 H 9.36795845 17.65564215 20.76173274 Br 6.24724236 18.80822805 30.16973712 N 9.36878784 17.83103686 27.63438806 N 7.64209228 19.26278949 25.03013078 N 11.16486723 21.69966492 25.36761368 O 9.95240987 14.93218680 28.41475374 C 12.53450202 18.54246944 25.47181983 C 11.02557527 18.17537044 25.21621607 C 10.96578483 18.17802429 23.70084392 C 12.21462903 18.57197536 23.19811243 C 9.93958190 17.83243431 22.83497133 H 8.97739698 17.49325619 23.21555692 C 10.66138732 16.84879631 25.85653303 C 9.79615052 16.73429764 26.91367223 C 10.12616204 19.06856888 27.41989328 H 11.18984388 18.86231656 27.64117502 C 10.14057469 19.33033093 25.83771437 C 9.62619095 20.21631686 28.23179912 H 10.20169459 21.13781428 28.16129530 C 8.54601309 20.13185270 29.02755299 H 8.21985552 20.98595387 29.61792942 C 7.81297803 18.89159593 29.10900361 C 8.21930821 17.80372313 28.42071434 H 7.66181847 16.87239303 28.41193524 C 8.75756087 19.30203656 25.35029741 C 10.70602495 20.64789551 25.54732285 C 9.22509810 15.41288172 27.38856577 H 12.57970751 13.31536732 25.59334873 H 15.94140870 23.57114754 21.54340028 C 16.33325818 21.46325217 21.80173837 H 17.15117090 21.44276637 21.08143366 N 13.11201816 18.79829473 24.25384498 O 13.07594351 18.61374343 26.56533330 C 14.54274449 19.01890939 24.10803520 H 14.97924180 18.15247872 23.58634445 H 14.94058581 19.02178084 25.13316894 C 14.90904467 20.29719128 23.38538026 C 14.23470585 21.49625706 23.64201223 H 13.40809365 21.51909570 24.35138326 C 14.60474257 22.66650114 22.98027537 H 14.06538046 23.59105902 23.18556652 C 15.65540024 22.65528793 22.06036797 C 15.95691278 20.29046605 22.45804857 H 16.48066132 19.35663433 22.24432850 NAME = C31H28N2O2:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C31H28N2O2/c1-21-13-9-11-19-25(21)29-27(23-15-5-3-6-16-23)31(34)28(24-17-7-4-8-18-24)30(33(29)32-35)26-20-12-10-14-22(26)2/h3-20,27-30H,1-2H3/t27-,28+,29-,30+ # SMILES : O=NN1[C@H]([C@H](c2ccccc2)C(=O)[C@@H]([C@H]1c1ccccc1C)c1ccccc1)c1ccccc1C # Smarts: Unknown # Reference code: CASDEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.12726371 44.13622277 38.29020076 H 35.61332904 43.26539788 37.83468428 H 34.14617253 43.81645677 38.66909089 O 31.79883479 44.95725278 38.52774282 N 32.26654178 47.05934914 38.86588834 N 31.34290259 46.07983851 38.72537180 C 31.73181342 48.34674305 39.32586266 H 30.64840677 48.16108557 39.38195219 C 31.96976345 49.49134410 38.34143581 C 31.32860007 49.47860059 37.07811693 C 31.57940427 50.53398931 36.19096152 H 31.08483517 50.52260623 35.21853315 C 32.43310187 51.58617649 36.51495944 H 32.60819478 52.38865581 35.79864630 C 33.04572689 51.60749595 37.76494578 H 33.70625831 52.42654941 38.04744762 C 32.80429806 50.57040066 38.66448141 H 33.28772670 50.62102492 39.63897807 C 30.40954384 48.37196810 36.63729536 H 29.84505907 48.67789825 35.74879492 H 29.69124526 48.08086990 37.41451115 H 30.97141415 47.46201808 36.38044799 C 32.24101764 48.59015985 40.76801629 H 32.02135633 49.62923107 41.04851259 C 33.76744023 48.44443250 40.88692177 C 34.51321679 47.77151499 39.72342462 H 34.69198144 48.61353532 39.03044988 C 33.69709693 46.70813696 38.93487676 H 33.72009143 45.76172376 39.49471895 C 34.30164841 46.44499826 37.56094455 C 34.98664159 45.24416686 37.28152592 C 35.55925875 45.09106994 36.01096733 C 35.46989703 46.08274792 35.03666926 H 35.92636298 45.92893212 34.05879700 C 34.79223633 47.26734892 35.32203843 H 34.70937716 48.05583205 34.57423556 C 34.21660292 47.43859175 36.57826978 H 33.69074094 48.36795620 36.79492101 O 34.35694881 48.91881925 41.83702609 C 31.52173477 47.70729381 41.77463255 C 30.44378361 48.24155266 42.49261154 H 30.16478074 49.28531581 42.33985466 C 29.72797011 47.45979302 43.39809749 H 28.89296866 47.89578282 43.94646125 C 30.08396877 46.12644526 43.60515728 H 29.52674150 45.51296038 44.31261845 C 31.16095009 45.58561699 42.90310260 H 31.44883671 44.54593156 43.05689961 C 31.87458761 46.36957199 41.99720865 H 32.71062991 45.91876553 41.46367401 C 35.86150066 47.20174606 40.10560113 C 36.96809800 47.41271407 39.27616603 H 36.85906862 48.03316081 38.38592211 C 38.19715556 46.81691773 39.56115799 H 39.04610382 46.98580934 38.89893154 C 38.33635617 46.00684513 40.68800417 H 39.29551684 45.54125653 40.91386612 C 36.01236255 46.39054700 41.23841009 H 35.73765304 44.44241727 39.15163630 C 37.24062309 45.79977247 41.52896248 H 37.34264482 45.17577405 42.41672914 H 35.16840160 46.22526951 41.90846535 NAME = C22H22BrNO4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H22BrNO4/c1-20(2)21(3)12-13-22(20,28-18(21)25)19(26)27-17(14-8-5-4-6-9-14)15-10-7-11-16(23)24-15/h4-11,17H,12-13H2,1-3H3/t17-,21+,22-/m1/s1 # SMILES : Brc1cccc(n1)[C@@H](c1ccccc1)OC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C # Smarts: Unknown # Reference code: CATWUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.07783381 15.94546063 24.64490818 C 12.48665010 13.61967086 24.47524783 C 10.88451823 15.34750945 24.29567047 C 10.96545081 13.88970059 24.74742673 C 10.91427606 14.00240613 26.30592100 C 9.92816435 12.98244911 24.12226919 C 12.87012327 13.69823169 22.99264460 C 13.02835979 12.31391106 25.05902035 H 10.03715514 14.57653877 26.62919564 H 10.01085681 12.96807939 23.02822845 H 10.03271664 11.95404501 24.49337760 H 12.77547038 12.16009638 26.11347890 H 13.95784852 13.62174568 22.87021296 H 12.54587124 14.63074238 22.51553177 H 12.41741706 12.86138906 22.44435218 H 12.62846300 11.46364333 24.49013488 H 8.91716306 13.33340619 24.36687070 H 10.82725560 13.00074808 26.74644568 Br 16.32179604 12.72438539 20.60125491 C 16.98007261 16.81812103 20.42931180 C 16.86476123 15.48401095 20.05535826 C 16.49962712 14.58153812 21.05985815 H 17.26013599 17.56841877 19.68998152 H 17.04733365 15.14951549 19.03722396 O 14.64810761 16.14348742 24.29746124 O 15.15469078 14.73622746 26.02115626 N 16.26417093 14.90345517 22.31183871 C 16.30474775 17.89499925 24.58108619 C 17.57533531 18.24742238 25.05028756 C 16.36896543 16.20006789 22.66470809 C 16.05405206 16.47838780 24.12624954 C 12.88142465 14.90811566 25.28516400 C 14.35239507 15.25444304 25.27202498 C 15.30281068 18.87011495 24.51384838 C 17.84760864 19.56013175 25.43465071 C 12.25453314 14.68860427 26.67279929 C 15.57469389 20.18162444 24.90531499 C 16.72932503 17.19028028 21.75261056 H 16.63668439 15.77701233 24.74127098 H 18.83959516 19.82246778 25.80209362 H 16.80907089 18.22791943 22.06908913 H 14.12211467 12.28278184 24.97276350 H 18.35496249 17.48691823 25.11782073 H 14.30817854 18.59410035 24.16556930 H 12.90237418 14.06853874 27.30121543 H 12.12171559 15.65443152 27.17384070 C 16.84691542 20.53111315 25.36160896 H 17.05598807 21.55584282 25.66823308 H 14.78684045 20.93313961 24.85529487 NAME = C23H34O:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C23H34O/c1-14(2)23-12-19-17-6-5-15-11-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(23)13-23/h11,14,17-20H,5-10,12-13H2,1-4H3/t17-,18+,19-,20-,21+,22+,23-/m1/s1 # SMILES : O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1C[C@]1([C@@H]2C1)C(C)C)C)C # Smarts: Unknown # Reference code: CAVXIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.46562810 23.09720086 30.47222778 H 21.29704945 23.77683458 29.32071280 C 22.09081786 25.23558264 30.73650160 C 21.72381467 26.46672716 29.89637370 H 22.11065612 26.27738510 33.28878923 H 21.25779266 25.05316889 31.43793821 H 21.62275639 27.35980817 30.52824492 H 22.49406813 26.67713731 29.13990874 H 20.77402654 26.31674467 29.36454929 O 30.67350296 23.06460286 26.60813539 C 29.86376807 21.95946432 28.59009353 C 30.15052211 23.16565147 27.71538249 H 29.72415374 21.08443054 27.94244882 C 28.65787585 22.19176134 29.49843183 C 27.31100004 23.79134812 30.91477353 C 28.75073991 23.47092999 30.36537614 C 26.80059714 22.74400855 31.91646176 C 25.34610787 23.00660057 32.30404968 C 25.10784193 24.40138510 32.92739447 C 25.64284150 24.46551709 34.36343988 C 29.77086041 23.25657517 31.51337241 H 27.75700387 22.27101866 28.86833431 H 28.50853878 21.31612985 30.14521873 H 30.77445745 21.76467349 29.18221708 H 26.65168006 23.74659730 30.02780124 H 26.87956528 21.73214925 31.49486741 H 27.43482299 22.75146887 32.81659011 H 24.71855266 22.90563586 31.40436966 H 24.99550091 22.23435848 33.00704878 H 22.92762797 23.91305864 33.17698707 H 25.16440828 23.70201099 34.99359459 H 26.72836586 24.30056180 34.41484068 H 29.53679355 22.34656310 32.07972869 H 30.78771289 23.15173356 31.11391395 H 29.78348584 24.09666226 32.21906089 H 23.02469280 24.09348775 29.11182467 C 29.82050696 24.46875934 28.30266667 H 30.13542167 25.33736725 27.71967660 C 29.24230210 24.63676160 29.51468909 C 29.08644217 26.01394472 30.09298950 C 27.64806885 26.27765929 30.54617160 C 27.16357614 25.20093876 31.51969109 C 25.73351652 25.50320250 32.01729188 C 24.66646561 25.78274319 30.93115325 C 23.32256770 25.49528787 31.59499902 C 23.61298216 24.69823678 32.84972305 C 23.13797160 26.12908265 32.95669201 H 29.75813008 26.11196294 30.96458020 H 29.41692539 26.76278694 29.36063963 H 27.57531556 27.27211405 31.01302314 H 26.99551703 26.29810917 29.65910370 H 27.81707435 25.24656838 32.41095575 H 25.82233681 26.41651260 32.62853278 H 24.73518197 26.81171378 30.54981785 H 24.79904370 25.11548613 30.06495698 H 25.43465036 25.44681247 34.81178832 H 23.82326416 26.90752988 33.29318499 NAME = C13H12N2O4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H12N2O4/c1-19-15-7-5-3-2-4-6(7)8-9-10(15)14-11(16)13(8,9)12(17)18/h2-5,8-10H,1H3,(H,14,16)(H,17,18)/t8-,9-,10+,13+/m1/s1 # SMILES : CON1[C@@H]2NC(=O)[C@]3([C@@H]2[C@H]3c2c1cccc2)C(=O)O # Smarts: Unknown # Reference code: CAXKIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.66171145 24.98697647 14.90060875 H 19.83452684 25.50169193 16.34201037 C 22.57943368 22.12582965 15.83489250 C 22.20087329 22.67693922 17.21181712 C 25.05200518 20.24249420 14.74377875 N 24.03408633 22.11226814 15.69755097 N 21.90615053 23.02923023 14.89601407 O 24.36261054 21.46494082 14.46035433 H 22.23773863 21.09424077 15.68987941 H 26.20167508 23.00386007 14.36103060 H 25.98514602 20.43254215 15.29360036 H 25.27632370 19.80699926 13.76264872 H 24.42227609 19.54833849 15.32090608 H 22.03794579 22.96698332 13.89176117 H 21.89488415 21.99679010 18.00208959 C 22.91379855 23.94519988 17.51424251 C 24.09565169 24.32324050 16.70505401 C 24.71621426 25.56477971 16.86180474 C 25.86075231 25.89443270 16.13850788 C 26.39396700 24.96513270 15.24462145 C 25.79397986 23.71888785 15.07075161 C 24.64650055 23.38915072 15.79904241 C 21.45570500 23.96862782 16.95933133 C 20.40829447 24.52381620 17.88095856 C 21.29559624 24.09712097 15.47531962 H 24.28689318 26.27880889 17.56581760 H 26.33112899 26.86758116 16.27058170 H 27.28572777 25.21036287 14.66812767 O 20.33689553 24.21345630 19.05239844 H 22.91974020 24.24331046 18.56341771 NAME = C26H36O3:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C26H36O3/c1-4-7-8-24(28)29-26(6-3)16-14-23-22-11-9-18-17-19(27)10-12-20(18)21(22)13-15-25(23,26)5-2/h3,17,20-23H,4-5,7-16H2,1-2H3/t20-,21+,22+,23-,25-,26-/m0/s1 # SMILES : CCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12 # Smarts: Unknown # Reference code: CEGJED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.53613701 23.35278127 27.32373742 H 19.22466998 23.69414823 29.28576105 H 22.03316295 23.71951552 32.38463264 O 19.34499672 26.60374077 30.33476819 O 18.03573207 25.01591933 31.31880927 C 22.67311869 25.50294922 26.80098485 C 22.44067636 26.98772247 29.39400257 C 21.20419845 26.35841235 28.74691478 C 21.67122759 25.14600086 27.89806868 C 20.36990633 24.41714427 27.52858191 C 19.45288220 24.62442217 28.75973318 C 20.21665593 25.60500233 29.71290412 C 20.40036548 27.38655453 27.89032563 C 20.26656434 28.81036331 28.44066439 C 20.92385743 24.87595296 30.76398530 C 21.52249622 24.26533840 31.61999422 C 18.31864070 26.17806287 31.12534623 C 17.59901926 27.36678265 31.73286190 C 16.08403480 27.15955480 31.81511922 C 15.40092896 27.13232621 30.44431775 C 13.88907913 26.92413764 30.53354951 H 22.20365762 26.21399474 26.09530532 H 22.88316159 26.25928643 30.08916484 H 22.17574859 27.86626190 29.99813250 H 22.21363716 24.48689786 28.60123493 H 19.91888130 24.85036776 26.62360353 H 18.49202478 25.07606688 28.48374194 H 19.39184661 26.99145173 27.70837008 H 20.86644518 27.44910327 26.89665375 H 21.23116358 29.33297723 28.48624771 H 19.61347075 29.40003260 27.78278407 H 19.82945142 28.82247951 29.44491989 H 18.02127906 27.49499852 32.74294314 H 17.85270788 28.27471928 31.16905485 H 15.88274672 26.21765781 32.34723268 H 15.65110029 27.96669599 32.42646579 H 15.61546424 28.07463320 29.91303266 H 15.84457404 26.32880089 29.83438306 H 13.42410676 26.91329022 29.53867066 H 13.40891699 27.72432353 31.11550850 H 13.64834807 25.96985025 31.02330631 H 24.48186042 23.80098158 24.35551538 H 23.56509170 23.53709622 26.66775240 O 28.85436884 25.67478280 25.05680356 C 26.22807545 27.17333239 27.04595772 C 27.40553320 27.30678085 26.08169577 C 27.71510936 25.99205730 25.38839717 C 26.54934234 25.15772481 25.07334471 C 25.28413771 25.46058545 25.44512335 C 24.11957222 24.67845208 24.90812275 C 23.11178864 24.28131256 25.99154519 C 23.90139061 26.19074782 27.43872132 C 24.96215243 26.60711589 26.38122113 C 23.48876383 27.37027543 28.33727029 H 26.51660446 26.49987935 27.87081097 H 26.01205782 28.14852425 27.50139825 H 27.17099430 28.04191003 25.29128115 H 28.31428032 27.66050860 26.58472852 H 26.74627966 24.29281305 24.43575956 H 23.59841190 25.31756545 24.17079073 H 24.38339692 25.43210396 28.08607372 H 24.50028742 27.40399861 25.76135221 H 23.11469359 28.18946698 27.69954889 H 24.36899599 27.77186315 28.85667995 NAME = C18H25NO:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H25NO/c19-16-3-1-2-15(7-16)17(20)11-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,17,20H,4-6,8-11,19H2/t12-,13+,14-,17-,18-/m0/s1 # SMILES : Nc1cccc(c1)[C@H](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)O # Smarts: Unknown # Reference code: EXIRAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.40704786 43.90693696 47.35469347 C 29.88169265 42.53881823 48.07644117 H 29.25254019 42.63975103 47.17743794 C 30.32234341 40.11914689 47.55773831 H 29.70011462 40.17799958 46.65005360 H 30.24801463 39.08440605 47.92929348 C 31.78580468 40.45692769 47.22375304 H 32.16344873 39.75284585 46.46567637 C 32.64921767 40.34218107 48.49275888 C 31.86722006 41.89378899 46.67764967 H 32.90849745 42.13952653 46.41350486 H 31.27368193 41.98465589 45.75357964 C 32.15122973 41.32145958 49.58020388 C 32.20519944 42.75866616 49.01120944 H 31.85338898 43.47120921 49.77649940 H 29.48968803 43.24963026 48.82187202 C 29.80243740 41.10191046 48.62180415 H 28.75816223 40.85843791 48.87375967 H 32.62109114 39.31237918 48.88378811 C 30.67049290 40.98893415 49.88565893 H 30.60461468 39.96926020 50.30037813 H 30.29387948 41.67200774 50.66566861 H 32.50044982 41.93500382 51.60907951 H 32.77778490 40.21408533 51.34343971 H 33.70240568 40.54725993 48.25305914 O 35.07501683 40.24259253 50.39429361 H 36.03502005 40.37745549 50.43639977 N 35.93610203 40.27418648 55.45714289 H 33.24496781 43.03665923 48.77537805 C 32.93671206 41.21227952 50.90181775 C 34.45408247 41.45041273 50.87257323 H 34.67955188 42.27884601 50.17613625 C 34.97217080 41.85529173 52.24106525 C 35.20816207 40.88916460 53.22144388 H 35.05692360 39.83603453 52.97674977 C 35.64518738 41.25180843 54.50585563 C 35.84342927 42.61417521 54.79296746 H 36.19162379 42.91321441 55.78304393 C 35.60961544 43.57571168 53.81393722 C 35.17875849 43.20782072 52.53853663 H 35.00122427 43.96575955 51.77454328 H 35.90460537 40.57883674 56.42373682 H 35.47607682 39.38088647 55.32060282 H 35.77393627 44.62761010 54.04956422 NAME = C15H11ClN2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H11ClN2/c16-15-14(12-7-3-1-4-8-12)18(11-17-15)13-9-5-2-6-10-13/h1-11H # SMILES : Clc1ncn(c1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MELCOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.68367172 25.47135158 31.67219704 C 30.12612043 26.77574157 33.33696880 H 29.13592484 27.23113135 33.34888689 N 34.21080283 26.19101127 35.95606221 C 35.05517290 26.98064511 36.69563799 H 35.78325771 26.55379435 37.37751066 C 33.36394118 27.04943679 35.24627223 C 34.15404757 24.76847627 36.03355331 C 35.32396403 24.02717458 35.84450157 H 36.25325072 24.54146249 35.60136538 C 35.28400810 22.63686445 35.95046244 H 36.19713325 22.06048273 35.80480185 C 34.07960822 21.98733883 36.22353217 H 34.04909049 20.90077537 36.29656533 C 32.91286271 22.73442095 36.40156456 H 31.97002417 22.23306785 36.61790075 C 32.94518324 24.12430350 36.31534212 H 32.04157308 24.71309961 36.46275668 C 32.36327338 26.60745559 34.27380021 C 32.66259558 25.61924975 33.31836446 H 33.65697162 25.17464706 33.29492885 C 31.70366686 25.21217435 32.39421424 H 31.95484851 24.44634697 31.66044067 C 31.07961973 27.17931244 34.26961660 Cl 33.20146221 29.82019971 35.04782536 N 34.82796386 28.26711490 36.51453253 C 33.79463961 28.31385054 35.62963063 H 30.83181165 27.94037430 35.00809301 NAME = C24H29BrO6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H29BrO6/c1-23(2)8-14(26)20(15(27)9-23)19(12-6-13(25)22(30)18(7-12)31-5)21-16(28)10-24(3,4)11-17(21)29/h6-7,19,26,28,30H,8-11H2,1-5H3 # SMILES : COc1cc(cc(c1O)Br)[C@@H](C1=C(O)CC(CC1=O)(C)C)C1=C(O)CC(CC1=O)(C)C # Smarts: Unknown # Reference code: CEHBUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.28779749 37.47407704 40.81833305 O 21.05922807 36.61350263 39.79075779 H 20.11101607 36.38763796 39.82774985 Br 23.99255105 37.52204507 39.92388066 C 20.23793300 37.85335877 41.67906716 C 20.45187551 38.73832246 42.72897946 H 19.62909418 39.01495102 43.38204118 C 17.89952329 37.62771756 42.14480708 H 18.02932833 37.32281049 43.19498740 H 17.05227935 37.08786885 41.71116600 H 17.70934240 38.71122207 42.09939080 O 19.03375439 37.27101377 41.35883330 H 24.16074290 43.56805767 41.73214217 C 23.15684656 42.00951690 42.77163938 C 23.13522460 41.17002573 43.94131010 C 22.00204107 40.18024761 44.16263141 H 22.38502384 39.47383886 44.91678559 C 20.77920205 40.77806177 44.83691133 C 19.78474855 41.49274324 44.19317463 C 18.52751296 41.93008923 44.88886327 H 17.70734956 41.87149489 44.15705464 H 18.63499279 43.00355594 45.12650101 C 18.19634255 41.14514056 46.17077043 C 19.47917253 41.09334950 47.01782224 H 19.69574169 42.09732796 47.42444090 H 19.36838203 40.43341626 47.89006317 C 20.71989889 40.65063745 46.27017217 C 17.71533681 39.72046392 45.83344967 H 16.82664459 39.75194699 45.18711784 H 17.44332395 39.17883873 46.74990178 H 18.48763398 39.13255820 45.32080707 C 17.08748630 41.87386716 46.94365629 H 17.38808065 42.89887366 47.20312432 H 16.84751790 41.34686138 47.87782155 H 16.16486630 41.93444747 46.34846738 C 21.72224664 39.28632789 42.94909540 C 22.76982756 38.90341673 42.11059827 H 23.77270983 39.29601255 42.26623107 O 22.16938283 42.12595690 42.00701715 O 19.82851788 41.86200603 42.92948544 H 20.78954500 41.80679615 42.52956417 O 21.68992418 40.21784388 46.94201545 C 26.52097099 43.88571436 43.26176326 H 26.40281154 44.71856901 42.55446586 H 27.14302040 43.11890451 42.77865027 H 27.07037073 44.26543522 44.13520616 C 24.31907558 44.43402716 44.32991485 H 23.33542561 44.07227901 44.65902759 H 24.15159402 45.25862449 43.62349937 H 24.83742951 44.84287390 45.20829372 C 25.15567438 43.31962677 43.67412740 C 24.42149935 42.76710187 42.43664320 H 25.08551314 42.06800341 41.89711842 C 24.12464738 41.32658575 44.89300668 C 25.35641651 42.15384560 44.66280317 H 26.14077534 41.47741803 44.27843737 H 25.71461772 42.51901131 45.63555156 O 24.09487143 40.75935141 46.09108993 H 23.16161601 40.41628812 46.34561753 NAME = C5H5N3O3:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H5N3O3/c9-5(7-8(10)11)4-2-1-3-6-4/h1-3,6H,(H,7,9) # SMILES : O=N(=O)NC(=O)c1ccc[nH]1 # Smarts: Unknown # Reference code: IKANUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.31065340 36.98801419 40.15188753 O 42.17592208 36.17577662 35.90900901 O 40.46447580 37.55261216 35.78055183 N 41.02192266 36.74024131 37.76941213 N 41.26416105 36.82828722 36.37414921 H 40.22323386 37.32426845 38.00570292 O 43.18614066 36.24378464 38.50276174 N 42.40916192 36.54155173 41.14247833 C 41.77412335 36.68376586 42.33589092 H 42.31494347 36.62649627 43.27321984 C 40.42294070 36.89423483 42.08150705 C 40.25098112 36.87509625 40.68139923 C 41.50682774 36.65356674 40.11014996 C 42.02368673 36.51832463 38.74965505 H 43.39528815 36.36678571 40.97870837 NAME = C13H11Cl3N2O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H11Cl3N2O/c14-13(15,16)12(8-17)18-9-11(18,6-7-19-12)10-4-2-1-3-5-10/h1-5H,6-7,9H2/t11-,12-,18+/m1/s1 # SMILES : N#C[C@@]1(OCC[C@]2(N1C2)c1ccccc1)C(Cl)(Cl)Cl # Smarts: Unknown # Reference code: CETNEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.52019604 42.39779140 40.61099774 H 41.87945733 43.02482694 40.35305734 C 42.60751403 45.53404059 40.75155721 C 43.59601680 46.77881702 40.74508840 C 41.64896026 45.66425813 39.62007931 N 40.87593348 45.64153125 38.75325583 O 43.43306808 44.41193329 40.53514736 Cl 44.51650806 46.81099710 39.22084178 C 42.00607637 43.71871547 45.33107220 H 41.93321834 42.67458641 45.02604818 C 42.09190038 44.02416166 46.68957732 H 42.08819207 43.21914352 47.42446540 C 42.18407994 45.35276910 47.10575542 H 42.25580794 45.59128126 48.16671800 C 42.18634370 46.37278444 46.15290018 C 42.09586186 46.06937399 44.79509235 H 42.10447143 46.86046617 44.04670808 C 42.00648959 44.73839025 44.36902357 C 41.87446474 44.40213750 42.91032318 C 42.60089544 43.15218129 42.42837677 H 43.58181765 43.10683797 42.92154278 H 42.04466819 42.24737094 42.71338239 C 40.62939489 44.81516013 42.17756164 H 40.27252402 44.18738420 41.35736049 H 39.85015376 45.35644561 42.71535466 N 41.86849306 45.56917010 42.00280044 Cl 44.71094749 46.62970794 42.12456376 Cl 42.64448310 48.27669093 40.89458003 H 42.26356162 47.41371008 46.46722285 NAME = C26H34N2O4:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C26H34N2O4/c1-25(2)14-22(28-24(30)32-17-21-12-8-5-9-13-21)15-26(3,18-25)19-27-23(29)31-16-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,27,29)(H,28,30)/t22-,26-/m0/s1 # SMILES : O=C(NC[C@@]1(C)C[C@@H](NC(=O)OCc2ccccc2)CC(C1)(C)C)OCc1ccccc1 # Smarts: Unknown # Reference code: CEWDOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.29882976 25.96869287 27.05157702 H 26.58455457 26.20441825 18.40083726 O 30.66833669 23.90814584 20.62611958 O 28.82200909 23.09557711 21.74093141 N 30.36472914 24.44383997 22.77506286 H 31.18959485 25.01131386 22.61509531 H 29.58614667 26.57452891 24.15059205 H 28.67184702 24.26122343 23.90683627 C 29.85107427 23.75752603 21.72491886 C 29.48420263 24.41166096 18.55978079 H 31.17989237 24.70307385 17.25978149 C 30.15584254 23.34828136 19.38819925 H 29.46656271 22.53147640 19.63631200 H 31.03591261 22.94641247 18.87188930 H 27.64744398 24.36069500 19.68862990 C 29.30618415 25.82977083 26.18802285 C 29.96443533 25.76349145 24.79101790 H 31.04928199 25.93188695 24.89800937 C 29.74350841 24.42072902 24.09393516 C 29.63608310 23.19300835 26.35156530 C 29.71551418 24.58934744 27.01962144 H 29.13900983 24.57364665 27.95951379 H 30.76833439 24.73703836 27.31580547 C 30.28140374 23.26677737 24.95133440 H 30.13058019 22.31605385 24.41835880 H 31.37114212 23.40289403 25.06039652 C 29.86162543 27.05578926 26.97092449 H 29.38716431 27.09167385 27.96421670 H 30.94157981 26.93370328 27.12183401 C 27.77954522 25.98667880 26.06297253 H 27.31857275 25.19758149 25.46025498 C 30.44476860 22.21275556 27.22016651 H 30.45160107 21.20783133 26.77437732 H 30.01320043 22.12710114 28.22842611 H 31.48803464 22.54226426 27.32697526 C 28.19582345 22.65019736 26.25788722 H 28.21004783 21.59628701 25.94656327 H 27.57407406 23.18726654 25.53315427 H 27.69204085 22.70491961 27.23344823 C 30.93519787 30.33622865 23.68065488 H 31.98654083 30.43083999 23.97892647 H 30.54019584 31.32347241 23.41302921 C 30.16836987 25.03028340 17.50658783 C 30.77315850 29.34564964 22.55655775 C 29.57611733 26.06580961 16.78157659 H 30.12226649 26.54141466 15.96702190 C 28.18424645 24.83953452 18.86936437 C 28.28906495 26.49566181 17.10705332 H 27.82622629 27.30802681 16.54681088 C 31.82332341 28.49199375 22.19882436 H 32.77002602 28.56190085 22.73460330 C 30.42820040 27.43956048 20.52516972 H 30.29380348 26.69906042 19.74067968 C 27.59398405 25.87759191 18.14991917 C 29.54649258 29.23099633 21.88727870 H 28.72111764 29.88921626 22.16452048 C 31.65320670 27.54813369 21.18444080 H 32.47790914 26.89015573 20.90729453 C 29.37303596 28.28195482 20.88081312 H 28.41682632 28.19568370 20.36468272 O 30.13905262 29.94557484 24.83311313 O 31.81636745 28.50647823 25.46616195 N 29.68357179 28.33917317 26.31937074 H 28.74877567 28.70454961 26.18277040 C 30.65780595 28.88360888 25.53473917 NAME = C13H11NO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H11NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-10,15H/b14-10+ # SMILES : Oc1ccccc1/C=N/c1ccccc1 # Smarts: Unknown # Reference code: SALCAN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.28832510 22.21760418 28.64330265 C 21.23274578 21.34098897 27.53929333 H 20.17396844 21.05595577 27.65729414 C 21.16154367 20.78165429 25.24889602 C 21.87342283 20.01065177 24.31491216 H 22.91297526 19.76281220 24.52787742 C 21.25187526 19.56119364 23.15343719 H 21.81232688 18.95314013 22.44340373 C 19.91984250 19.89327265 22.89213611 H 19.43839520 19.55133270 21.97654465 C 19.21549647 20.68452442 23.80236836 H 18.18455453 20.97043848 23.59277741 C 19.82677419 21.12935828 24.97264658 H 19.28288081 21.77892610 25.65860120 N 21.84035470 21.20806952 26.39944587 O 23.98664924 22.11488995 27.50586462 H 23.33905540 21.73831639 26.81297973 C 21.22510616 21.96213625 29.93131915 H 20.17403890 21.66931184 29.96866289 C 21.85901498 22.44250888 31.06566447 H 21.31688901 22.53298133 32.00543760 C 23.21204962 22.81178781 30.98852376 H 23.71877952 23.19096665 31.87637351 C 23.92075437 22.70233862 29.79915482 H 24.97040211 22.98587658 29.73466179 NAME = C28H30O4:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C28H30O4/c1-4-20-27(3,30)21(2)26(29)32-25(22-14-8-5-9-15-22)28(31,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h4-21,25,30-31H,1-3H3/b20-4+/t21-,25-,27+/m1/s1 # SMILES : C/C=C/[C@@]([C@@H](C(=O)O[C@@H](C(c1ccccc1)(c1ccccc1)O)c1ccccc1)C)(O)C # Smarts: Unknown # Reference code: CIBDEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.04712927 43.10184320 39.62688475 C 39.58516958 41.84824470 38.88558961 C 40.02996958 40.58382349 39.28562180 H 40.74735126 40.50670035 40.09904840 C 39.54659802 39.43651932 38.65653466 H 39.90088860 38.45731650 38.97903454 C 38.61006586 39.53699332 37.62736896 H 38.23123128 38.63895540 37.13947760 C 38.16631018 40.79676030 37.22194049 H 37.44236554 40.88849081 36.41218256 C 38.65511124 41.94495674 37.84366548 H 38.31585855 42.92445282 37.50618304 C 38.47012489 42.39792942 41.55254984 C 39.22261451 41.98629950 42.65870208 C 36.84764744 40.65957714 42.04087516 H 35.91609739 40.14934380 41.79682464 C 37.27359797 41.73373855 41.26077324 H 36.67945458 42.05287718 40.40392127 H 40.14430017 42.50700316 42.90952443 C 38.79681441 40.91358947 43.44052566 H 39.39214227 40.60154489 44.29874671 C 37.61239212 40.24257902 43.13121836 H 37.28174999 39.40404294 43.74396153 H 41.49141596 43.55984018 40.83828412 O 39.49729720 44.59506462 41.43619646 O 37.59256990 45.80865219 41.19304766 C 38.92936009 43.50990533 40.64226839 H 38.06032358 43.89859252 40.10051344 C 38.71174260 45.67498839 41.66359688 C 39.38805815 46.68807600 42.56094661 H 40.32861389 46.24356210 42.91471827 C 39.68897827 47.96576600 41.76357682 H 38.76174167 48.48065286 41.48652370 H 40.24061667 47.72581989 40.84467305 H 40.30440843 48.65433712 42.35435766 C 40.37421443 44.23154874 38.63600776 C 41.60054723 44.16430807 37.95752318 H 42.27390814 43.33438690 38.16750769 C 41.95933969 45.13821688 37.02882735 C 41.09768009 46.20368934 36.75810151 H 41.37833383 46.96866728 36.03431097 C 39.87435135 46.27749700 37.42117770 H 39.19039241 47.10240845 37.22116883 C 39.51260297 45.29786139 38.34970690 H 38.54846880 45.39115275 38.84717724 O 37.22329181 47.49784568 43.41951489 H 36.92129010 47.01478696 42.62302860 C 38.45446195 46.90002031 43.81575487 C 38.25908265 45.53706782 44.46151082 H 39.17610764 45.05037222 44.81321393 C 37.09083935 44.90311871 44.58751281 H 36.19093048 45.41090776 44.22853474 C 36.90772460 43.53892104 45.16956607 H 36.19023471 43.55526298 46.00430929 H 37.85327071 43.11745679 45.53309023 H 36.50132791 42.84620323 44.41671888 C 39.09463569 47.86297010 44.81961441 H 39.23539545 48.85586328 44.37592151 H 40.06419098 47.48585210 45.17045195 H 38.42846289 47.96462429 45.68484342 H 42.91631039 45.06362784 36.51193653 NAME = C27H27ClN4O3:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C27H27ClN4O3/c1-33-22-10-4-19(5-11-22)17-32(18-20-6-12-23(34-2)13-7-20)26-16-25(28)30-27(31-26)29-21-8-14-24(35-3)15-9-21/h4-16H,17-18H2,1-3H3,(H,29,30,31) # SMILES : COc1ccc(cc1)CN(c1cc(Cl)nc(n1)Nc1ccc(cc1)OC)Cc1ccc(cc1)OC # Smarts: Unknown # Reference code: CIDPUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 57.29846775 61.49129544 53.32606863 N 53.39684816 64.41732474 46.45615796 N 55.25551080 64.64141046 47.96770907 N 57.41415147 64.12039240 47.36876431 C 53.96095670 64.71456318 47.65490729 C 54.25695671 64.01111896 45.54020172 C 55.62576673 63.86047061 45.72105156 H 56.26945479 63.55807299 44.90302449 C 56.09567063 64.20177494 47.01175684 C 57.85856283 64.68184072 48.63803845 H 58.90584165 64.99344532 48.50348524 C 57.73676838 63.76229609 49.84003892 C 57.19898100 62.48038663 49.75840933 H 56.87034355 62.09418463 48.79364659 C 57.03694847 61.68130433 50.89514613 H 56.60083705 60.69049098 50.78916570 C 57.42096359 62.17250799 52.14701123 C 57.97447596 63.45889810 52.24204269 H 58.26895376 63.83063224 53.22285666 C 58.12717303 64.23547626 51.10275735 H 58.54326186 65.24038971 51.19846305 C 56.70660953 60.19742759 53.28317087 H 56.69080276 59.84272722 54.31842142 H 55.67580209 60.23721560 52.89625884 H 57.29951348 59.50004926 52.66956427 C 58.41442678 63.50516149 46.51526385 H 59.11855186 62.96361148 47.16615079 H 57.92338893 62.73167530 45.90551671 C 59.18743294 64.46337080 45.62480809 H 62.05865016 64.56954300 43.76127632 C 60.40005747 64.05217954 45.05032046 H 60.79288787 63.05722913 45.27004298 O 53.54287573 66.30732995 54.04644831 O 61.41095236 66.92202775 43.07541846 N 53.05948152 65.12704642 48.60082373 H 52.12196477 65.21915714 48.22446050 C 53.22545279 65.43350659 49.96248442 C 52.20625131 66.15803094 50.59392415 H 51.34467851 66.49307434 50.01335835 C 52.26714107 66.46640314 51.95336510 H 51.45240066 67.03060430 52.40182811 C 53.37076521 66.05499123 52.70973614 C 54.39166844 65.32723802 52.08461109 H 55.24548963 64.99814101 52.67609351 C 54.32503551 65.01440253 50.73414363 H 55.12380281 64.44516632 50.27232426 H 52.40371741 68.05049814 54.28467293 H 57.27289531 65.59108045 48.83209987 C 58.72198156 65.74416614 45.33195682 H 57.78601225 66.09180998 45.76907673 C 59.43113774 66.60234444 44.48595364 H 59.03376753 67.59436860 44.28312951 C 60.63438252 66.17369786 43.91474410 C 61.11633300 64.88789922 44.20555063 C 60.96057817 68.23295958 42.74884994 H 61.71639087 68.64768190 42.07477156 H 59.98708440 68.20991106 42.23363150 H 60.88385501 68.86978588 43.64465149 C 52.52516694 67.04198423 54.71323214 H 52.85259153 67.13057175 55.75406306 H 51.55643088 66.51654721 54.68186861 NAME = C28H30O6:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C28H30O6/c1-3-33-25(31)27(15-13-19-9-5-7-11-21(19)23(29)17-27)28(26(32)34-4-2)16-14-20-10-6-8-12-22(20)24(30)18-28/h5-12H,3-4,13-18H2,1-2H3/t27-,28+ # SMILES : CCOC(=O)[C@@]1(CCc2c(C(=O)C1)cccc2)[C@@]1(CCc2c(C(=O)C1)cccc2)C(=O)OCC # Smarts: Unknown # Reference code: CIJXIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.12893714 21.85231201 15.20013072 C 22.06054295 23.20683061 15.50311676 H 21.79803940 21.09635589 15.91118944 H 21.67639744 23.53387554 16.46904524 H 24.95539762 15.52611718 7.91624382 O 25.24892679 19.92881981 15.04816806 O 24.92469515 17.44158451 10.71677245 C 28.58811008 19.09362162 10.95605444 C 23.72068779 19.31379076 12.80006899 C 26.19175333 18.98781747 12.07276101 C 26.33477769 17.78682976 13.04845470 C 27.71264494 17.10216566 13.03841837 C 28.20355505 16.67410278 11.67994118 C 28.62881914 17.61541472 10.71965007 C 28.77673129 14.88703869 10.12697886 C 28.29019777 15.31323712 11.36106823 C 25.72397648 18.52914642 10.67148809 C 24.42725090 16.94610912 9.44107338 C 25.39545204 15.95242208 8.82827423 H 23.86051080 18.30520742 13.19908329 H 23.24383982 19.18118687 11.81664560 H 25.57240833 17.03700306 12.81634216 H 26.14134341 18.12498935 14.07340496 H 27.65035383 16.21927630 13.68922481 H 28.45939137 17.76167914 13.50629516 H 28.82813884 13.82132783 9.90287347 H 27.97794932 14.57700548 12.10364762 H 24.25297874 17.80201659 8.77711883 H 23.46935284 16.47782197 9.69744301 H 26.34147237 16.43581576 8.55995181 H 25.61069964 15.13182509 9.52369924 O 26.01609792 19.10312765 9.63824033 O 26.34032452 21.59036641 13.96963643 C 22.67691129 19.93832853 13.73035483 C 27.54433396 19.71815945 11.88634057 C 25.07326902 20.04413152 12.61364782 C 24.93024339 21.24511946 11.63795456 C 23.55237642 21.92978427 11.64799119 C 23.06146642 22.35784735 13.00646836 C 22.63620243 21.41653539 13.96675952 C 22.48829076 24.14491142 14.55943092 C 22.97482389 23.71871300 13.32534137 C 25.54103814 20.50280810 14.01492161 C 26.83777020 22.08584106 15.24533530 C 25.86956932 23.07952811 15.85813514 H 27.40451064 20.72674271 11.48732611 H 28.02118199 19.85076336 12.86976392 H 25.69261279 21.99494632 11.87006647 H 25.12367743 20.90695963 10.61300425 H 23.61466724 22.81267364 10.99718471 H 22.80562953 21.27027109 11.18011474 H 22.43688328 25.21062228 14.78353636 H 23.28707268 24.45494460 12.58276206 H 27.01204192 21.22993324 15.90928953 H 27.79566840 22.55412787 14.98896548 H 24.92354895 22.59613452 16.12645780 H 25.65432129 23.90012539 15.16271063 H 26.30962389 23.50583273 16.77016559 C 29.13608499 17.17963806 9.48627911 C 29.20447922 15.82511947 9.18329310 H 29.46698271 17.93559415 8.77522037 H 29.58862473 15.49807469 8.21736457 O 29.38982805 19.83037553 10.39880590 NAME = C11H14O3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H14O3/c1-10-6-4-7-9(13)14-11(7,10)5-2-3-8(10)12/h7H,2-6H2,1H3/t7-,10-,11+/m0/s1 # SMILES : O=C1O[C@@]23[C@H]1CC[C@@]3(C)C(=O)CCC2 # Smarts: Unknown # Reference code: CILNER01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.57580008 39.07527404 30.14031780 H 39.30637671 40.14388141 30.13835842 C 38.86938879 38.35784277 28.98898574 H 37.77835679 38.47242332 29.06044551 C 39.34045881 38.88319847 27.65115548 C 39.95625654 41.01577625 26.53597162 H 39.68259883 41.58989410 25.64198795 H 40.30444429 41.73138832 27.29451256 C 38.77057075 40.21558759 27.09260265 H 38.07602528 40.78550684 27.72047697 C 38.09379193 39.31648763 26.06256256 O 38.64729451 38.14399920 26.54167407 O 37.36240953 39.44058911 25.12195756 H 39.23513879 38.67223271 31.10343185 H 41.37210303 37.86707542 30.11558282 C 41.46676774 37.54803497 27.06751135 H 41.35754499 36.82743506 27.88888184 H 42.53633074 37.64603015 26.84238580 H 40.95742432 37.13556777 26.18829052 C 41.60581505 39.43305718 28.68171972 C 41.09910298 38.93227386 30.02181507 H 41.63487969 39.47705535 30.80799113 C 40.87061370 38.92717853 27.40927168 C 41.03384001 39.95284167 26.26676821 H 42.04699878 40.36884915 26.25476599 H 40.85865465 39.45631609 25.30149265 O 42.56577691 40.17717584 28.59963144 NAME = C15H10O2(3):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H10O2/c16-15-13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)17-15/h1-10H/b13-10+ # SMILES : O=C1Oc2c(/C/1=C\c1ccccc1)cccc2 # Smarts: Unknown # Reference code: MELSUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.65237233 24.15391900 33.55657677 C 34.91356509 23.14274226 32.95022819 H 33.83169230 23.11132883 33.07735891 C 35.55579049 22.17895947 32.16912225 H 34.97756287 21.39264747 31.68450878 C 36.94096909 22.24097062 31.99364410 H 37.44310675 21.51205131 31.35757880 C 37.68445998 23.23820714 32.61715650 H 38.75680864 23.30119509 32.44084025 H 35.14808640 24.91400678 34.15448757 C 37.77455259 25.28703135 34.07918699 H 37.21614580 26.22259390 34.19013345 C 39.03372235 25.33658234 34.59061701 O 39.00141870 27.73709608 35.12948906 C 40.10742034 24.38903468 34.85061298 C 40.27220160 23.00394058 34.72558200 H 39.48244237 22.38351500 34.30807131 C 41.46248997 22.41793633 35.15984028 H 41.59561000 21.34112335 35.06368989 C 42.48621001 23.19390885 35.71589262 H 43.41048356 22.71621875 36.03963623 C 42.33783090 24.57599366 35.87357626 H 43.11348739 25.19327780 36.32282003 C 41.14655605 25.13380158 35.44238518 O 40.83729983 26.47104000 35.57727526 C 39.52933636 26.65572783 35.09937635 NAME = C22H29NO6:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C22H29NO6/c1-8-14-13(3)17(28-20(14)25)11-16-12(2)15(9-10-18(24)27-7)19(23-16)21(26)29-22(4,5)6/h11,23H,8-10H2,1-7H3/b17-11- # SMILES : COC(=O)CCc1c([nH]c(c1C)/C=C/1\OC(=O)C(=C1C)CC)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: CITPIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.22974333 28.15030783 25.70867528 C 45.90564490 29.97283310 24.37460971 C 45.63811944 29.43671326 25.65248045 H 45.52472741 31.37586861 19.81470304 C 45.49226870 31.31766498 23.85768858 H 45.29848064 32.00053533 24.69542378 H 46.31436056 31.76378288 23.28569044 C 44.25290249 31.24930731 22.95592307 H 43.35196413 30.99755926 23.53744710 H 44.36052750 30.45015787 22.21054994 C 43.99339117 32.54224691 22.21713664 O 44.55153550 33.60277166 22.41155017 O 43.03387631 32.36410212 21.26689928 C 46.22524354 27.22880206 26.79491426 H 45.70526010 27.55310310 27.69524938 H 45.10703981 25.47295141 29.15188072 C 44.87187002 30.08221861 26.76409527 H 44.54954468 31.09320971 26.48890381 H 43.96629132 29.51250536 27.02099942 H 45.47262078 30.17141448 27.68116075 C 42.71512936 33.53844105 20.49419329 H 41.93158588 33.22603496 19.79835376 H 42.35484368 34.34579720 21.14378506 H 43.59846221 33.89091867 19.94653488 O 48.57431597 23.52014669 25.32342368 C 47.94309014 24.18740590 26.10823072 C 46.81334904 25.02783178 27.91798984 C 47.50417673 23.93074092 27.48240612 C 47.85377839 22.66230335 28.18834496 H 47.12063358 22.46275280 28.98343144 H 47.77888101 21.83226756 27.47016365 C 49.27355878 22.68780501 28.78047544 H 49.50727410 21.73463494 29.27299301 H 50.01987050 22.85535755 27.99352762 H 49.37639926 23.49111849 29.52251033 C 46.17898650 25.25020780 29.25063124 H 46.64068334 26.10114757 29.77205321 O 47.47524053 25.48078774 25.75439196 N 46.83027384 27.92574859 24.49734731 H 47.34389010 27.08862699 24.23459154 C 46.64774170 28.99944610 23.67252106 C 47.22145047 28.93067285 22.32628824 O 47.92232589 28.00132252 21.94869493 O 46.85689824 30.00898820 21.58903761 C 47.31363849 30.19585583 20.19244457 C 46.61561314 31.49889740 19.79814524 H 46.88243026 32.31056414 20.48678368 H 46.91241044 31.79237920 18.78304161 C 46.83097854 29.03709563 19.31694329 H 45.74796246 28.89623496 19.43181144 H 47.03110744 29.27207283 18.26268934 H 47.33804966 28.10118756 19.57043108 C 48.83477416 30.35686767 20.16665475 H 49.14611587 31.16613903 20.84012891 H 49.33874545 29.43195632 20.46558916 H 49.15837983 30.61710650 19.14981856 C 46.79355812 25.99040732 26.84059628 NAME = C28H33NO6:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C28H33NO6/c1-2-29-15-17-30-23-9-3-5-11-25(23)32-19-21-34-27-13-7-8-14-28(27)35-22-20-33-26-12-6-4-10-24(26)31-18-16-29/h3-14H,2,15-22H2,1H3 # SMILES : CCN1CCOc2ccccc2OCCOc2c(OCCOc3c(OCC1)cccc3)cccc2 # Smarts: Unknown # Reference code: CIZREI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.49312194 41.34536865 47.95594107 H 35.84377622 43.44176767 49.26523168 C 35.83774407 47.93847055 45.83570567 C 36.10184112 48.74564588 44.73286076 H 34.85277913 47.94204134 46.30075354 H 35.32462902 49.39192485 44.32551597 O 40.07052309 43.92911325 47.70393446 O 39.78903168 41.56870589 46.33643823 O 41.34237574 41.44427741 43.97957175 O 42.15558209 43.65231585 42.85656188 C 39.42917950 45.13752391 45.64393620 C 40.50308411 44.39734433 46.40323611 C 38.88963115 43.23180977 47.74341499 C 38.70303193 42.02007292 47.03716405 C 37.47093110 41.36265038 47.10705306 C 36.64030237 43.04352879 48.63770794 C 37.85815124 43.72034922 48.54326518 C 39.59043523 40.56677530 45.34590810 C 40.92295124 40.28442499 44.69305168 C 42.53828584 41.37186959 43.31888658 C 42.97035588 42.57064869 42.69395809 C 44.16596797 42.57349615 41.97458336 C 44.94420182 41.41322561 41.87806087 C 44.52881627 40.24504624 42.50177325 C 43.32669398 40.22529111 43.22057795 C 42.53937533 44.87426701 42.22085874 C 41.51214068 45.92559095 42.63029446 H 38.51700038 44.52274053 45.55229994 H 39.79607279 45.35380213 44.63092533 H 41.33909015 45.07147268 46.62763339 H 40.86645512 43.56456641 45.78443741 H 37.30838884 40.44004632 46.55266686 H 38.03448170 44.65744264 49.07023560 H 39.22380714 39.62728568 45.79607614 H 38.85433127 40.90976380 44.59886451 H 40.80323753 39.42634083 44.00812511 H 41.66891399 40.01925496 45.46162842 H 44.50261392 43.48527751 41.48635652 H 45.87563794 41.43918529 41.31390064 H 45.12877112 39.33821213 42.43788428 H 43.01161043 39.30260852 43.70261660 H 43.54564635 45.18522682 42.54598887 H 42.56239892 44.73768060 41.12594395 H 41.65623420 46.15849469 43.69205004 H 40.49851927 45.48633551 42.54022583 H 41.23454524 46.10499943 40.11857501 H 40.97139977 47.97816760 38.59085119 O 39.65005669 47.84884120 44.13525293 O 39.11356249 46.35526011 46.34238557 N 41.66489463 47.15329539 41.85370199 C 38.38241397 47.92356517 44.64150907 C 38.11575487 47.10755443 45.76701169 C 36.85029890 47.12160063 46.34631070 C 37.36679771 48.74260169 44.13609226 C 41.43096863 48.38275063 42.60919395 C 39.99811684 48.70434067 43.04373239 C 40.98543471 47.08133557 40.55744482 C 41.40423569 48.17512928 39.58041178 H 36.68281893 46.47740724 47.20952749 H 37.55564631 49.38937559 43.28173919 H 42.06662788 48.35519940 43.50598419 H 41.78505795 49.23134235 42.00564490 H 39.29050887 48.56434529 42.20870295 H 39.93907694 49.76007470 43.36301704 H 39.87836519 47.08090202 40.66819831 H 41.06032074 49.17115203 39.88992446 H 42.49729202 48.20796106 39.47935257 NAME = C21H23N3O3S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H23N3O3S/c1-22-18(26)23-13-2-3-14(24(23)19(22)27)20-15(13)16(20)21(28-17(20)25)11-5-9-4-10(7-11)8-12(21)6-9/h2-3,9-16H,4-8H2,1H3/t9-,10+,11-,12+,13-,14+,15-,16-,20+,21-/m0/s1 # SMILES : O=c1n(C)c(=O)n2n1[C@H]1C=C[C@@H]2[C@@]23[C@@H]1[C@@H]2[C@]1(SC3=O)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 # Smarts: Unknown # Reference code: CODGAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.71701640 23.19774433 18.42940123 C 16.84332021 21.99267465 18.41598174 S 15.58910386 22.16099766 17.13333018 N 18.63910416 23.42953695 20.63033207 O 16.94007960 21.02592072 19.13735568 C 16.00407196 22.53149404 14.00871828 C 17.06571219 23.12209511 14.95557941 H 17.81498742 22.35489876 15.20503573 H 19.51035604 22.18509957 19.19259484 H 14.19076219 23.16634640 13.00059492 H 16.49647600 22.17420974 13.09113246 H 15.52644375 21.65586338 14.47233597 H 13.74971477 23.25389297 15.45754472 C 16.39692491 23.60500797 16.27600329 C 17.44453921 24.12083388 17.26273028 C 17.02627470 24.55306405 18.62548717 C 17.92344228 25.43990592 19.49112495 N 18.00820152 24.70089935 20.78870550 C 19.33096875 25.51987942 18.95133176 C 15.33698644 24.67806324 15.91302816 C 16.03147253 25.86514627 15.21301814 C 16.69825807 25.38988922 13.90916946 C 15.63089680 24.79458709 12.97349792 C 14.95078148 23.60108562 13.66735996 C 17.74383117 24.31017113 14.23749129 C 14.27963762 24.08396587 14.96502949 H 18.30221872 24.62714386 16.82696266 H 14.88256683 25.56078959 12.71511161 H 16.09558419 24.47117731 12.02848133 H 17.47243531 26.41237228 19.70894741 H 18.55961722 24.73675575 14.83983158 H 18.21239498 23.94020985 13.31227004 H 14.85221301 25.02362365 16.83786138 H 15.97075309 24.54212098 18.89637306 H 17.19168162 26.24177210 13.41675350 H 15.28069227 26.64043256 14.99473166 H 16.77352172 26.32956643 15.88057302 H 13.52167769 24.85044723 14.74013728 C 19.56688977 23.26535858 21.66842986 O 20.34482723 22.34260380 21.82482150 C 19.91588089 24.31960813 18.80105100 C 18.54329046 25.32118067 21.92876437 O 18.28834892 26.44117120 22.33601948 N 19.37350237 24.36422126 22.51087004 H 19.82184198 26.47549178 18.77810248 H 20.94674686 24.16458282 18.48851991 C 20.05510754 24.54240800 23.77572057 H 19.70754495 25.48756615 24.20523257 H 19.81957640 23.71188759 24.45195016 H 21.14153819 24.58000313 23.62802189 NAME = C25H25N3:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C25H25N3/c1-25(2,21-16-10-11-17-22(21)26-3)24-18-23(19-12-6-4-7-13-19)27-28(24)20-14-8-5-9-15-20/h4-18,26H,1-3H3 # SMILES : CNc1ccccc1C(c1cc(nn1c1ccccc1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: CORTEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.96016252 43.72841141 33.60908112 C 27.62006693 43.54009961 36.87668530 H 26.52601521 43.58710658 36.76783765 H 27.94566373 42.55234575 36.53233565 H 27.85726023 43.62400154 37.95396772 H 29.15382846 44.24418616 35.65332298 C 30.95389716 45.32827428 35.12907192 C 30.03117961 46.42003326 34.60258595 C 30.91689247 47.58727803 34.10674429 H 30.31520157 48.33693016 33.57593231 H 31.44946762 48.08728578 34.92272968 C 29.25796876 45.90323576 33.36219556 H 28.60888228 45.05150080 33.59499186 H 28.62264902 46.71434425 32.98612936 H 29.94885766 45.61283047 32.55911444 C 29.00804393 46.85157988 35.67160890 C 28.85587758 48.19775551 36.00633681 H 29.49685865 48.93547634 35.52883371 C 27.92599359 48.64405616 36.94723048 H 27.85085938 49.70517416 37.18014072 C 27.10856392 47.71195841 37.57778599 H 26.37132150 48.02998483 38.31547563 C 27.23232741 46.35898664 37.27600713 H 26.59224579 45.64148913 37.78565537 C 28.17355866 45.89835924 36.33356764 H 30.04200678 45.46524022 38.45647794 N 28.27483713 44.54314511 36.06488608 H 29.96788021 47.27726796 40.16614611 C 32.18450615 43.48496955 35.48197927 C 32.84430345 42.17735438 35.38798706 C 32.69458443 41.36910700 34.24926691 H 32.08569022 41.71466930 33.41376793 C 33.31993860 40.12582300 34.16873031 H 33.19130768 39.51426717 33.27542051 C 34.10865291 39.66560409 35.22430152 H 34.59797165 38.69376441 35.16144502 C 34.26589364 40.46263028 36.36166897 H 34.88044454 40.11231544 37.19137990 C 33.64172191 41.70398757 36.44479999 H 33.76123893 42.32758324 37.32948356 N 32.37094640 44.26757977 36.55621454 H 31.66218062 47.19350278 33.40409256 C 31.61472458 46.40217415 37.33100378 C 32.50725660 47.46888490 37.23523357 H 33.22254525 47.49512343 36.41446105 C 32.47325471 48.48059650 38.19527120 H 33.16644547 49.31821980 38.12275444 C 30.71898955 46.31444940 38.39600180 N 31.62716380 45.37563182 36.32896339 C 31.55537021 48.41730032 39.24445971 H 31.52178021 49.21414516 39.98704816 C 30.68432446 47.33075725 39.34747392 NAME = C14H10N2O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H10N2O/c17-14-13-9-5-4-6-11(13)10-15-16(14)12-7-2-1-3-8-12/h1-10H # SMILES : O=c1n(ncc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: SAMLEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.79356581 40.45130206 37.03806404 H 26.97228764 40.41601976 34.89875462 O 27.80422352 39.72726199 37.08521679 C 27.53015335 42.25381500 35.88584082 C 27.19182411 43.58724520 36.13367853 H 27.85133448 44.19792779 36.74652269 C 26.02721214 44.11859357 35.58422886 H 25.76646857 45.15798386 35.78261145 C 25.19809690 43.32501966 34.78970083 H 24.28561771 43.74089589 34.36324324 C 25.54538965 41.99568670 34.54402111 H 24.90760676 41.37023899 33.91987647 C 26.70843647 41.45233530 35.08763790 N 29.78332800 42.62516174 36.40966498 N 28.75197205 41.74026277 36.44080781 C 30.10758636 40.08648350 37.58649531 C 30.28763773 38.82795562 38.17962489 C 31.52547522 38.48310613 38.70285436 H 31.66836797 37.50533469 39.16212952 C 32.59962613 39.38926993 38.64447495 H 33.56738384 39.10769052 39.05922357 C 32.43323962 40.63696330 38.06445807 H 33.26244870 41.34385324 38.01911873 C 31.18163259 41.00045707 37.52872767 C 30.92628148 42.27206672 36.92175924 H 31.71190061 43.02670511 36.85470030 NAME = C18H16Cl2O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H16Cl2O4/c1-22-16-8-12(9-17(23-2)18(16)24-3)15(21)7-5-11-4-6-13(19)10-14(11)20/h4-10H,1-3H3/b7-5+ # SMILES : COc1cc(cc(c1OC)OC)C(=O)/C=C/c1ccc(cc1Cl)Cl # Smarts: Unknown # Reference code: FATFIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 22.29592907 25.48234700 37.07323429 C 22.81589747 32.29382305 36.01697394 H 23.09289599 31.87160235 35.05232655 C 22.51311366 31.49234143 37.06068939 H 22.29415545 31.99362164 38.00581971 C 22.46584438 30.03944448 37.05787264 C 22.44816383 29.28903463 35.86296362 H 22.45334712 29.82085431 34.91227117 C 22.39923753 27.90406921 35.84794406 H 22.37990700 27.35442237 34.90928716 C 22.36142945 27.21666693 37.06457116 C 22.36854108 27.90505964 38.27466809 H 22.33861492 27.36773037 39.21917127 C 22.41764492 29.29834510 38.26162352 O 22.53511022 34.28211862 37.26881093 O 23.72345352 38.22586962 34.34553324 O 24.17735568 37.18670990 31.86964199 O 23.92441904 34.60071386 31.38178118 C 23.25617377 36.00581670 35.24335634 H 23.07602030 36.35187799 36.25813287 C 23.57848711 36.87705318 34.20568969 C 23.79579417 36.37839395 32.90026575 C 23.70203448 34.99022505 32.66996533 C 23.39409943 34.12012338 33.72037553 H 23.31368889 33.05635891 33.52214146 C 23.16543307 34.62790163 35.00872872 C 22.81359199 33.76882892 36.18176774 C 23.54188059 38.77435686 35.65015662 H 24.26577642 38.35557725 36.36565044 H 23.71479869 39.84959830 35.54327396 H 22.52051310 38.60106595 36.02251176 C 23.17581895 38.09178038 31.37659066 H 22.86229653 38.80619024 32.14989195 H 23.64316066 38.62882392 30.54485166 H 22.30343169 37.53152784 31.00711642 C 23.87184194 33.20833045 31.09605904 H 22.87265482 32.78820170 31.29686860 H 24.09197229 33.11791809 30.02782074 H 24.62654341 32.64729263 31.67056056 NAME = C34H26F6N2O4:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C34H26F6N2O4/c1-43-23-13-9-19(10-14-23)25-17-27(33(35,36)37)41-29(31(25)45-3)21-5-7-22(8-6-21)30-32(46-4)26(18-28(42-30)34(38,39)40)20-11-15-24(44-2)16-12-20/h5-18H,1-4H3 # SMILES : COc1c(nc(cc1c1ccc(cc1)OC)C(F)(F)F)c1ccc(cc1)c1nc(cc(c1OC)c1ccc(cc1)OC)C(F)(F)F # Smarts: Unknown # Reference code: LONHEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.33082644 53.54777721 51.61157246 N 17.86554712 50.00384227 53.20701167 C 16.82715283 49.31028126 52.74347994 C 15.58891959 49.86285702 52.44446345 H 14.78995286 49.24989415 52.03306896 C 15.38940103 51.23536347 52.66234934 C 16.48598659 51.97040467 53.15454845 C 17.72136918 51.32478192 53.40772344 C 17.09836023 47.82866370 52.54331533 C 24.24796447 51.60874808 54.24108715 H 23.53181365 51.97020493 53.48770414 H 24.30099690 50.51628362 54.20086093 H 25.24405226 52.03449151 54.04578203 C 18.91185566 52.02497545 53.94880416 C 19.24606157 53.34967057 53.61888654 H 18.61332492 53.91706816 52.94123150 C 20.38999261 53.94033709 54.14119521 H 20.64046802 54.96868646 53.88588716 C 14.06730558 51.84411314 52.40703378 C 13.92397049 53.08382452 51.75320956 H 14.80913859 53.62753430 51.43109867 C 12.67045907 53.61646265 51.49825949 H 12.56058986 54.56802153 50.97965512 C 11.51220016 52.93331885 51.90182214 C 11.63276721 51.70170990 52.55841754 H 10.75558419 51.15204234 52.89210454 C 12.90063451 51.17201160 52.79687814 H 12.97959712 50.22015179 53.32292793 C 9.12442044 52.89069703 51.99239351 H 9.06430416 52.75789574 53.08411269 H 8.31308655 53.54670187 51.66289221 H 9.02482213 51.91163523 51.49799663 F 15.99145040 47.16642208 52.10779192 F 18.07706183 47.61424104 51.62870065 F 17.49112266 47.23284356 53.69794108 O 23.80365027 51.93955393 55.56784572 C 24.76634864 54.02413653 56.29106142 C 23.66976308 53.28909533 55.79886232 C 22.43438049 53.93471809 55.54568732 C 15.90778520 53.65075192 54.71232361 H 16.62393603 53.28929507 55.46570662 H 15.85475277 54.74321637 54.75254984 H 14.91169741 53.22500849 54.90762873 C 21.24389402 53.23452455 55.00460660 C 20.90968811 51.90982943 55.33452422 H 21.54242475 51.34243184 56.01217926 C 19.76575706 51.31916291 54.81221556 H 19.51528165 50.29081355 55.06752360 N 22.29020255 55.25565773 55.74639909 C 23.32859685 55.94921874 56.20993083 C 24.56683008 55.39664298 56.50894731 C 23.05738945 57.43083630 56.41009543 F 24.16429928 58.09307792 56.84561884 F 22.07868784 57.64525897 57.32471011 F 22.66462701 58.02665644 55.25546968 O 29.82492324 51.71172279 57.34183830 C 26.08844409 53.41538686 56.54637698 C 26.23177919 52.17567548 57.20020121 H 25.34661108 51.63196570 57.52231210 C 27.48529061 51.64303735 57.45515127 H 27.59515981 50.69147847 57.97375564 C 28.64354952 52.32618115 57.05158862 C 28.52298246 53.55779010 56.39499322 H 29.40016549 54.10745766 56.06130622 C 27.25511516 54.08748840 56.15653262 C 31.03132923 52.36880297 56.96101725 H 31.09144552 52.50160425 55.86929807 H 31.84266312 51.71279813 57.29051855 H 31.13092755 53.34786477 57.45541413 H 25.36579681 56.00960585 56.92034180 H 27.17615255 55.03934821 55.63048283 NAME = C22H19F6N3O2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C22H19F6N3O2/c1-4-33-19(32)29-18-20(21(23,24)25,22(26,27)28)30-17(15-11-6-5-7-12-15)31(18)16-13(2)9-8-10-14(16)3/h5-12H,4H2,1-3H3/b29-18- # SMILES : CCOC(=O)/N=C/1\N(C(=NC1(C(F)(F)F)C(F)(F)F)c1ccccc1)c1c(C)cccc1C # Smarts: Unknown # Reference code: CUBSOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 3.14073400 10.69955315 20.61977947 C 5.10063128 11.13423617 21.55064744 C 3.75713570 9.36460488 21.07955726 C 3.75623696 6.99181441 21.27383880 C 5.22282054 5.25164765 20.61334176 C 6.24803221 4.98922025 19.53223294 C 1.81047833 10.98362089 21.38475111 C 2.96037291 10.71114080 19.06991450 N 4.10551384 11.72698474 20.97319795 N 4.96192913 9.73686463 21.67866380 N 3.23114152 8.22449811 20.89602651 C 6.29483953 11.87677735 21.98584751 C 5.91468282 8.81236413 22.22486147 C 7.01046980 8.42535399 21.43168965 C 7.93341317 7.53797199 21.99280591 C 7.76207497 7.05071811 23.28761281 C 6.66106502 7.44058523 24.04565192 C 5.71227993 8.33203364 23.53162954 C 7.17469502 8.93076373 20.02691476 C 4.51987414 8.74564195 24.34654530 O 4.61193507 6.53757137 20.32444541 O 3.40909990 6.36843150 22.25781223 F 2.04961959 10.90978402 22.72042916 F 1.33800216 12.21594491 21.12066471 F 2.58934677 11.92609805 18.62367827 F 2.05564337 9.81398235 18.63990334 F 4.15189658 10.40606672 18.48880407 H 6.80730938 10.66555362 23.71227502 H 8.79336394 7.22417207 21.40039331 H 8.49172873 6.35818717 23.70727689 H 6.28920172 8.70520129 19.41747313 H 8.04410601 8.46444904 19.54963066 H 7.32304275 10.01985869 19.99853966 H 4.30996316 9.81997225 24.26193775 H 3.62006497 8.20926585 24.01050430 H 5.67821086 5.30017651 21.61191386 H 4.43609448 4.48449833 20.63581423 H 5.78191908 4.96752801 18.53899422 H 7.02724864 5.76197390 19.53396222 H 6.72905996 4.01764813 19.70672988 H 6.52690556 7.05145573 25.05502579 H 4.67437293 8.50633422 25.40471955 C 7.06693176 11.52820385 23.10493384 C 8.17112364 12.30189207 23.45849218 C 8.52104031 13.42039588 22.70154217 C 7.75235922 13.77562959 21.59015627 C 6.64399009 13.01373112 21.23630331 H 8.75888942 12.02729973 24.33379867 H 8.01841034 14.64984819 20.99670227 H 6.03019331 13.28006403 20.37768401 H 9.38996582 14.01704412 22.97869731 NAME = C7H6O3:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C7H6O3/c1-10-6(9)7-2-3(7)5(8)4(2)7/h2-4H,1H3/t2-,3+,4-,7- # SMILES : COC(=O)[C@]12[C@H]3[C@@H]2[C@@H]1C3=O # Smarts: Unknown # Reference code: TABBEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.13567057 16.30393650 10.67427955 H 9.71715348 15.76079162 13.59780009 O 8.87135417 18.83853353 13.46111601 C 9.97280562 18.94610065 12.67373848 C 11.98859851 17.16814858 11.98971984 C 10.55411032 16.21168794 13.07113231 C 10.64128566 17.65047047 12.54201871 C 12.08856398 16.16972421 13.15542441 C 10.65148808 16.55867087 11.58785410 C 8.12019960 20.06191392 13.61727002 H 7.75276560 20.41605908 12.64627875 H 8.74481153 20.84130654 14.07014533 O 10.34447920 19.97108687 12.13850388 H 12.67420116 17.74074394 11.37054125 O 12.93747656 15.62780946 13.80300137 NAME = C17H23N3O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H23N3O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)17(22)20-19-16(21)12-13-18/h8-11H,2-7,12H2,1H3,(H,19,21)(H,20,22) # SMILES : CCCCCCCc1ccc(cc1)C(=O)NNC(=O)CC#N # Smarts: Unknown # Reference code: FAYWIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.85957902 28.51276115 37.98750948 H 28.56501662 27.89394606 36.05421633 H 27.33232025 27.58310929 38.19753398 N 26.74921455 30.37894271 40.95332736 C 28.61181531 32.42842380 29.34086864 C 28.82334115 31.57040554 31.74765682 C 29.03221533 30.72088630 34.15194468 C 29.24367562 29.88602302 36.53211154 C 29.22102549 30.89213140 37.50869589 C 28.52599772 30.72193003 38.70222996 C 27.82904491 29.53001747 38.95102914 C 28.55293828 28.69409188 36.79622161 C 27.06199121 29.27169151 40.19816224 H 28.63971871 33.11102506 27.26359205 H 28.20528990 33.38089311 29.71928848 H 27.74033074 31.77142190 29.18445183 H 28.41860838 32.52535580 32.12443643 H 27.94941853 30.91515659 31.59116513 H 28.63456947 31.67514126 34.53469529 H 28.15728621 30.06615930 34.00734696 H 28.56554778 31.51328712 39.45175922 H 26.73867535 31.34598067 40.63563553 O 25.61117507 32.40077038 42.28090960 N 25.96904931 30.17457825 42.06866604 N 24.25392631 28.43626365 44.48634813 C 25.41862064 31.25025766 42.67370652 C 24.54345562 30.96938892 43.90365388 C 24.36777375 29.56831694 44.24893173 H 25.78712122 29.18579939 42.25736484 H 24.99147578 31.50781363 44.75178036 H 23.56386346 31.43315882 43.71786241 C 29.31773101 32.66832228 28.00568006 C 29.52141090 31.81145277 30.40699016 C 29.73341919 30.95277956 32.81230803 C 29.95094396 30.09838245 35.21993771 H 29.70341827 31.72892728 27.58355979 H 30.17215433 33.35070850 28.12283604 H 29.92756064 30.85697918 30.02982846 H 30.39499558 32.46776609 30.56309961 H 30.13451837 29.99487817 32.43925913 H 30.60959723 31.60546898 32.96727640 H 30.33789725 29.13696814 34.84822323 H 30.82396404 30.75207687 35.37119722 H 29.76908141 31.81948734 37.33468430 NAME = C28H28N4O8:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C28H28N4O8/c1-27-21(31(25(37)29-23(27)35)13-19(33)39-15-17-9-5-3-6-10-17)28(2)22(27)32(26(38)30-24(28)36)14-20(34)40-16-18-11-7-4-8-12-18/h3-12,21-22H,13-16H2,1-2H3,(H,29,35,37)(H,30,36,38)/t21-,22-,27+,28+ # SMILES : O=C(CN1C(=O)NC(=O)[C@]2([C@@H]1[C@]1([C@@H]2N(CC(=O)OCc2ccccc2)C(=O)NC1=O)C)C)OCc1ccccc1 # Smarts: Unknown # Reference code: CUPJAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.21964606 33.10599295 23.26190986 N 41.22704100 35.51563980 22.81582726 C 40.54258573 34.45606333 23.37194440 C 40.27780588 32.08709006 22.62967517 H 39.29924627 32.10095692 23.12317721 H 40.13484631 32.31987698 21.56595421 H 40.69263862 31.07377148 22.70282914 O 39.40740244 32.31452279 28.24139574 N 41.40326246 31.51752551 25.31555235 C 41.84921882 32.72731046 24.67201362 H 41.72723270 33.54797080 25.39055283 C 40.53774548 32.24609678 27.51156160 C 40.23059353 31.60167000 26.15917266 H 39.44496354 32.18787733 25.66136761 H 39.84658123 30.58851583 26.32795257 C 39.54256345 32.93916289 29.56006500 H 40.17040488 32.28980996 30.18448732 H 40.06222603 33.89769455 29.43083364 O 41.62744046 32.64533262 27.86609811 C 38.16891213 33.10961695 30.13317057 C 36.37561489 32.33592596 31.57417625 H 35.99135849 31.61028387 32.29082834 C 35.58559307 33.41660736 31.17968987 H 34.58241963 33.53761712 31.58825210 C 37.66020095 32.18372249 31.05116191 H 38.27707736 31.33767134 31.35802180 C 37.36954179 34.19314140 29.74557684 H 37.75848064 34.91940423 29.03017073 C 36.08447210 34.34539751 30.26323172 H 35.47139299 35.19199517 29.95467468 O 39.47655758 34.61372248 23.95182380 H 40.77507086 36.42619784 22.86316066 O 42.78871321 36.54734697 21.51241314 O 45.08613942 33.52810974 19.08249330 N 43.09027947 34.32510655 22.00833688 C 42.64432316 33.11532119 22.65187479 H 42.76630956 32.29466127 21.93333516 C 43.95579568 33.59653976 19.81232574 C 44.26294836 34.24096259 21.16471642 H 45.04857861 33.65475492 21.66252065 H 44.64696037 35.25411703 20.99593750 C 44.95097813 32.90347013 17.76382381 H 44.32313787 33.55282411 17.13940135 H 44.43131411 31.94493922 17.89305471 O 42.86610084 33.19730221 19.45778996 C 46.32462936 32.73301458 17.19071849 C 48.11792758 33.50670371 15.74971294 H 48.50218475 34.23234527 15.03306072 C 48.90794834 32.42602168 16.14419971 H 49.91112171 32.30501089 15.73563764 C 46.83334159 33.65890845 16.27272706 H 46.21646600 34.50496012 15.96586692 C 47.12399868 31.64948961 17.57831268 H 46.73505905 30.92322732 18.29371890 C 48.40906830 31.49723220 17.06065800 H 49.02214651 30.65063395 17.36921518 O 45.01698315 31.22890778 23.37206350 H 43.71846989 29.41643320 24.46072809 O 41.70482811 29.29528520 25.81147680 C 42.07685536 30.32596064 25.26617668 C 43.27389587 32.73663825 24.06197845 N 43.26650017 30.32699144 24.50806158 C 43.95095546 31.38656749 23.95194359 C 44.21573668 33.75554052 24.69421326 H 45.19429632 33.74167310 24.20071128 H 44.35869603 33.52275344 25.75793422 H 43.80090458 34.76885937 24.62105935 NAME = C22H28O5:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C22H28O5/c1-12-16-15(22(5)10-6-9-21(3,4)11-22)8-7-14-17(16)20(26-18(12)24)27-19(14)25-13(2)23/h7-8,12,19-20H,6,9-11H2,1-5H3/t12-,19-,20-,22+/m1/s1 # SMILES : CC(=O)O[C@@H]1O[C@@H]2c3c1ccc(c3[C@H](C(=O)O2)C)[C@@]1(C)CCCC(C1)(C)C # Smarts: Unknown # Reference code: CURKIJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.70581985 24.01521702 31.58968112 C 21.52706335 24.28955603 32.31624421 C 20.23124410 24.08602749 31.83233796 H 19.36930619 24.38791701 32.42659649 C 20.09814196 23.53280385 30.56718044 C 21.24507256 23.18049194 29.88421285 C 20.88927345 22.77289650 28.49883913 H 21.02726421 21.70595291 28.25319745 C 18.93666319 23.34594987 29.63664623 H 18.24033144 24.18786620 29.54814850 H 22.84808844 21.75372930 32.92019122 C 16.82785866 22.20861721 29.77536039 C 16.20549915 20.88704540 30.13576744 H 16.58208331 20.52625001 31.09982888 H 16.48269639 20.14334936 29.37574319 H 15.11734975 20.98775978 30.15824402 O 21.66439737 23.53026146 27.54392125 O 19.52194381 23.11074066 28.35351786 O 18.17944170 22.17927270 30.03740090 O 16.24575352 23.16534723 29.31827816 H 21.61907012 24.73259964 33.30399217 O 23.66184525 24.39039949 27.07091339 C 23.83351671 23.77954156 34.67075727 H 22.84333274 23.31040331 34.56728571 H 23.85986714 24.20730053 35.68401256 C 24.92983551 22.72233355 34.52573702 H 24.77341281 21.90313970 35.24498840 H 25.90162044 23.17867324 34.78149887 C 25.02030761 22.14477548 33.09689481 C 25.14509554 23.31969116 32.09272818 H 26.11537632 23.80769171 32.28637885 H 25.22446520 22.91622845 31.07602295 C 22.97919355 23.77609265 27.85517994 C 23.54471109 23.21442177 29.17978945 H 24.46040888 23.79081673 29.33033143 C 24.07291552 24.44227882 32.16369092 C 23.95049769 21.73862029 28.95928175 H 24.57569202 21.65155490 28.06182992 H 23.08218213 21.07853727 28.84206641 H 24.52744783 21.37236185 29.81577665 C 26.29416009 21.29241323 32.97679961 H 27.19501670 21.89030053 33.17665796 H 26.39352644 20.86337457 31.96852567 H 26.27832620 20.45788489 33.69261233 C 23.80798386 21.23536955 32.81897285 H 23.80727187 20.39074279 33.52318554 H 23.84374896 20.81707988 31.80445373 C 24.01761518 24.90054785 33.64465115 H 24.98588072 25.38766722 33.84751571 H 23.26789634 25.69394991 33.77782588 C 24.55027182 25.67260853 31.35168166 H 24.67119767 25.46947390 30.28166391 H 25.51827917 26.02457696 31.73495461 H 23.82613956 26.49318461 31.44792898 NAME = C28H28N2O4:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C28H28N2O4/c1-28(2,3)29-25(31)24-21-16-10-8-14-19(21)20-15-9-11-17-22(20)26(32)30(24)23(27(33)34-4)18-12-6-5-7-13-18/h5-17,23-24H,1-4H3,(H,29,31)/t23-,24-/m0/s1 # SMILES : COC(=O)[C@@H](N1C(=O)c2ccccc2c2c([C@H]1C(=O)NC(C)(C)C)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: DABZIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.72377241 27.23973639 29.84980465 H 40.23500220 26.49843650 30.47955232 H 39.56052610 26.79431598 28.86039714 H 38.74331140 27.44814247 30.29928322 C 40.16487944 29.21546976 34.78806305 C 39.26240317 28.04416185 34.37819701 C 37.76805251 26.41083942 35.18198017 H 36.95493057 26.72672726 34.51708090 H 37.37573443 26.11092892 36.15686822 H 38.31998514 25.58605599 34.71583963 O 39.07435383 27.67549577 33.23160134 O 38.65913901 27.51415765 35.45208749 C 39.81433116 29.55080159 28.85170432 H 38.83197245 29.77961101 29.28724448 C 39.37442233 30.50074887 34.92343477 C 39.74450529 31.41883401 35.91381139 C 39.06327824 32.62745317 36.04944738 H 39.36423733 33.33441392 36.82231342 C 37.99809993 32.92922100 35.19864374 H 37.46420833 33.87334814 35.30427447 C 37.61703655 32.01574999 34.21453484 H 36.78573524 32.24469426 33.54817091 C 38.30030321 30.80730124 34.07687986 H 38.00587900 30.10344878 33.29764571 C 44.74001481 26.78843809 31.60878952 H 44.94781942 25.80599224 31.18579044 C 45.55163645 27.88193354 31.29573661 H 46.39518744 27.76474278 30.61554704 C 40.55999945 28.51957605 29.71696423 C 41.93243790 28.18495532 29.10571950 H 42.55635831 29.08230250 29.03128955 H 41.80086851 27.76334581 28.09982048 H 42.45980113 27.44810847 29.72473335 N 40.73429549 29.04188853 31.09103469 H 40.26633328 28.52764595 31.84121028 C 43.35197109 28.22660344 32.99568674 C 43.65802675 26.96569898 32.46036148 H 43.01837056 26.12836989 32.73465904 C 42.16268041 28.24368458 33.90518589 H 40.57520186 28.95118434 35.77173330 N 41.29472348 29.31257265 33.84826025 O 41.91515435 27.28777348 34.64918021 C 45.28004421 29.12676078 31.84933736 H 45.90714072 29.97959954 31.59242678 C 41.47276957 30.12330027 31.42852694 H 40.38899912 30.48091256 28.77649007 O 42.05170478 30.87398905 30.64511431 C 43.98235695 30.67813768 33.28466399 C 45.08230515 31.42489126 33.73515973 H 46.07580138 30.97755540 33.70602877 C 44.92063561 32.71288934 34.24019928 H 45.78919520 33.26964013 34.59160615 C 43.64872419 33.28276478 34.29884127 H 43.51437614 34.29351736 34.68360263 C 42.54692905 32.54786063 33.86371124 H 41.54801294 32.98371662 33.90720296 C 42.70054889 31.25405645 33.36397640 C 44.18517829 29.33208487 32.70887947 C 41.48908632 30.45621037 32.95050600 H 40.61341527 31.10280375 33.08784675 H 40.58289064 31.18650434 36.57109502 NAME = C22H22O6:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H22O6/c1-5-27-22(23)17(15-28-18-9-7-6-8-10-18)12-11-16-13-19(24-2)21(26-4)20(14-16)25-3/h6-10,13-15H,5H2,1-4H3/b17-15+ # SMILES : CCOC(=O)/C(=C/Oc1ccccc1)/C#Cc1cc(OC)c(c(c1)OC)OC # Smarts: Unknown # Reference code: DATNOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.15124456 46.71205499 56.55316398 C 40.60149453 48.61368711 55.68083760 H 39.53410563 48.44559291 55.82220746 C 41.05416910 49.80735512 55.11818454 H 40.34190413 50.57155407 54.80996749 C 42.42622109 50.02054461 54.96003130 C 44.50747789 41.04013418 57.21691783 H 43.49640303 40.86054520 57.60950622 H 44.50230274 40.76334120 56.15295718 C 45.56624001 40.29168934 57.99815356 H 45.55694141 40.58467186 59.05592926 H 45.37762364 39.21153711 57.93948980 H 46.56746020 40.48745660 57.59314217 O 43.84114944 46.94191651 56.29989806 O 42.98693934 42.90647642 56.04629766 O 44.80709081 42.45320283 57.32930733 O 49.55028070 48.50652429 60.39607748 O 51.02854305 46.47662360 61.33349544 O 50.29670264 43.92089563 60.97419003 H 42.78887965 50.95113901 54.52418266 C 43.34113956 49.04533144 55.35027572 H 44.41420109 49.18650284 55.23028387 C 42.87117217 47.85268421 55.90150434 C 43.55579345 45.62677482 56.25662506 H 42.68817029 45.30754482 55.67823862 C 44.35394010 44.71049825 56.87244714 C 43.95394898 43.28528473 56.68595877 C 45.48367537 45.05662420 57.63804719 C 46.46440243 45.34131103 58.30581179 C 47.60733336 45.63575326 59.08770436 C 47.97862317 46.97224699 59.32526916 H 47.37343475 47.76695036 58.89866753 C 49.10686028 47.25053243 60.10100930 C 49.87773673 46.20122428 60.64249105 C 49.49496286 44.86538752 60.40247009 C 48.36746953 44.58130269 59.62858425 H 48.05662265 43.55950578 59.43037525 C 48.82353104 49.60494504 59.85557965 H 47.78489077 49.62515687 60.22250337 H 49.34697188 50.50257190 60.19933322 H 48.82013448 49.58467810 58.75431454 C 49.97109746 42.55449753 60.74264191 H 50.00380563 42.30734119 59.66976098 H 50.73505121 41.97553342 61.27094966 H 48.97726773 42.29978112 61.14452421 C 50.85392399 46.61693706 62.75050321 H 50.47058815 45.68547216 63.19496194 H 51.84622774 46.83505335 63.15997456 H 50.17066558 47.44835837 62.98300551 NAME = C22H38O4Si:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C22H38O4Si/c1-14(2)22(19(24)25-8)13-16-12-17(26-27(9,10)20(4,5)6)11-15(3)21(16,7)18(22)23/h15-17H,1,11-13H2,2-10H3/t15-,16+,17+,21+,22-/m0/s1 # SMILES : COC(=O)[C@@]1(C[C@@H]2[C@@](C1=O)(C)[C@@H](C)C[C@H](C2)O[Si](C(C)(C)C)(C)C)C(=C)C # Smarts: Unknown # Reference code: DAVDEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.57525976 43.44181524 30.32384658 H 41.48296302 51.07282493 31.97303182 C 45.23348028 48.64512651 31.87890496 H 44.24842403 48.18145175 31.67381545 C 46.08376900 47.62899206 32.63297875 H 47.02868928 48.11319907 32.92824331 H 45.57186841 47.35163037 33.56716421 C 46.35533426 46.35983849 31.80983384 H 45.37286948 45.92266603 31.56078966 C 47.05854017 46.71692448 30.44472579 C 46.87281178 45.50332814 29.52751609 C 45.57764793 45.68595028 28.65221943 C 45.07080525 47.09235698 29.04913972 H 44.24125752 46.98409262 29.76107383 H 44.69836258 47.64842086 28.18115763 C 46.26662021 47.81862272 29.69612946 H 46.90748757 48.17321200 28.87363503 C 45.89007964 49.02846609 30.55530084 H 45.22198743 49.69822119 29.99204648 H 46.79069652 49.61622984 30.79213305 C 42.47647204 50.71137745 31.67359638 H 42.32584214 49.79803974 31.08022424 H 42.93143485 51.46510236 31.01758397 C 42.72069598 49.04136178 34.22788547 H 43.32311646 48.78918303 35.11052013 H 41.73138488 49.37323570 34.57211358 H 42.57173319 48.11849094 33.64902487 C 43.93084903 51.94259248 34.17455428 C 44.64247227 52.96580101 33.26858445 H 45.57795870 52.56266640 32.85755886 C 42.61349436 52.54614948 34.69711251 H 42.81756516 53.46197087 35.27662966 H 41.93196337 52.82573972 33.88061828 H 42.07567706 51.85574712 35.36301793 C 44.84547612 51.59497317 35.36484380 H 44.36422231 50.89775056 36.06569604 H 45.78892281 51.14071370 35.03294694 H 45.09415893 52.50718061 35.93281869 C 47.11141774 45.31723231 32.63820883 H 46.49463662 44.99954824 33.48991927 H 47.36287189 44.42421966 32.05234345 H 48.04718658 45.72449811 33.04456576 C 44.52201869 44.60518255 28.87977130 C 44.66302605 43.60352885 29.75452432 C 43.26326120 44.77265511 28.06910609 H 42.54012257 43.98210037 28.30021838 H 42.78093688 45.74321375 28.25766604 H 43.48035595 44.73239541 26.99091752 C 46.07415893 45.69551086 27.19589145 C 46.77891895 44.34183670 25.40063913 H 46.14062402 44.85616674 24.67147659 O 45.06005170 49.81792150 32.67708853 O 47.61952478 44.55297824 29.45444967 O 46.21908375 44.44094188 26.72553692 O 46.34292814 46.69740295 26.56157143 Si 43.55887104 50.36079104 33.17565139 H 44.01140620 53.27930126 32.42458265 H 44.89230841 53.87376136 33.84281488 C 48.54343512 47.04683207 30.61002621 H 48.95792360 47.40476076 29.65816915 H 48.70256532 47.83229462 31.36002470 H 49.11699864 46.16155704 30.90788410 H 47.78184508 44.78520107 25.37541582 H 46.82623812 43.27089135 25.18688619 NAME = C26H28O4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C26H28O4/c1-13-9-15-19-20(24(28)29-21(15)17(11-13)25(3,4)5)16-10-14(2)12-18(26(6,7)8)22(16)30-23(19)27/h9-12H,1-8H3 # SMILES : Cc1cc(c2c(c1)c1c(=O)oc3c(c1c(=O)o2)cc(cc3C(C)(C)C)C)C(C)(C)C # Smarts: Unknown # Reference code: DAVVUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.29913146 10.75713393 22.79356000 C 13.42356399 9.98469332 21.61607385 H 14.01851554 9.07877695 21.64815990 C 12.80047204 10.37168990 20.44086948 C 12.93339400 9.54786578 19.18701283 H 11.95193751 9.20298379 18.83048139 H 13.56005866 8.66455254 19.35580965 C 12.03567042 11.55165346 20.42952722 H 11.55534623 11.83642980 19.49507641 C 13.91381377 10.43304721 24.07012117 C 11.86660709 12.36469970 21.54829115 C 11.02129483 13.65129749 21.49669538 C 11.89799637 14.88243754 21.82903648 H 12.28597045 14.85385792 22.85195982 H 12.74871326 14.94988887 21.13693959 H 11.30236248 15.79984400 21.72067961 C 10.43000039 13.87703169 20.09276011 H 11.20844677 13.99490863 19.32613684 H 9.76017242 13.06165424 19.78605156 H 9.83741771 14.80125170 20.10207626 C 9.83412747 13.55328716 22.48452872 H 9.21488754 12.67404781 22.25922696 H 10.16307762 13.48666485 23.52618568 H 9.19941563 14.44551544 22.38855087 C 12.51996239 11.92961232 22.72219698 O 12.36626084 12.71349189 23.83073854 C 12.92067427 12.46429350 25.06723680 O 12.66969074 13.28002141 25.93114998 C 14.74016971 9.21276453 24.19409957 O 14.99115482 8.39703798 23.33018580 C 15.79424237 9.31236147 27.71304384 C 16.63955502 8.02576388 27.76463959 C 15.76285354 6.79462331 27.43230030 H 15.37487879 6.82320166 26.40937719 H 14.91213716 6.72717251 28.12439784 H 16.35848777 5.87721716 27.54065784 C 17.23085073 7.80003073 29.16857451 H 16.45240490 7.68215449 29.93519846 H 17.90067900 8.61540837 29.47528190 H 17.82343326 6.87581063 29.15925866 C 17.82672133 8.12377377 26.77680493 H 18.44596162 9.00301314 27.00210569 H 17.49776999 8.19039580 25.73514831 H 18.46143321 7.23154545 26.87278230 C 15.14088523 9.74744764 26.53913855 O 15.29458649 8.96356792 25.43059690 C 14.36171468 10.91992519 26.46777639 C 14.23728309 11.69236647 27.64526210 H 13.64233025 12.59828202 27.61317626 C 14.86037753 11.30537141 28.82046566 C 14.72745638 12.12919599 30.07432209 H 15.70891301 12.47407856 30.43085258 H 14.10079120 13.01250889 29.90552542 C 15.62518005 10.12540843 28.83180745 H 16.10550552 9.84063280 29.76625782 C 13.74703096 11.24401141 25.19121600 H 14.27609282 11.54509908 30.88942442 NAME = C10H12N4O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H12N4O/c1-14(10(12)13-7-11)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H2,12,13) # SMILES : COc1ccc(cc1)N(/C(=N/C#N)/N)C # Smarts: Unknown # Reference code: DEKCIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.41735372 25.77708916 24.38153345 H 37.02718272 27.34677450 23.93128039 H 38.55949791 29.46765686 25.87211303 H 38.42367420 31.55780337 24.55728244 H 38.67204107 33.67134984 21.61447054 H 37.60062728 32.90798304 22.82906468 N 38.49543229 25.00095102 25.65420388 N 36.62854546 23.34657655 25.71363593 C 37.49471277 24.14179382 25.67020545 H 40.44482510 25.93545551 26.33966556 H 39.73323750 29.42216425 21.04632920 O 39.03388264 31.70395275 21.88379788 N 39.31858803 27.06824411 25.00169541 N 37.20172542 26.41108531 24.27201518 C 38.32374654 26.13217553 24.99162073 C 39.22061723 28.26347394 24.21913678 C 38.81845828 29.46073744 24.81319595 C 38.74189312 30.63971057 24.06891748 C 39.07335219 30.62014206 22.70658627 C 39.47986380 29.41710134 22.10551848 C 39.55591416 28.25331006 22.85653953 C 40.57329413 26.81541495 25.70393226 H 39.86920881 27.31860296 22.39190785 H 39.31227059 33.27878696 23.23998501 H 41.39088384 26.63074510 24.99086304 H 40.83324599 27.68660263 26.31928341 NAME = C14H25NO2(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H25NO2/c1-9-10(2)14(17-16,13(6,7)8)15-11(9)12(3,4)5/h16H,1-8H3/t14-/m0/s1 # SMILES : OO[C@]1(N=C(C(=C1C)C)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: FEXGIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.42270607 22.29783455 14.70887009 H 26.45284706 23.81312976 15.62845401 H 26.50406692 22.26000686 16.49230209 C 28.91600232 23.43140280 16.84193961 H 28.62929620 24.48679421 16.91246048 H 28.48484034 22.90489468 17.70506114 H 28.99415964 19.90509773 11.72099436 N 28.15421576 23.06453534 13.09500257 O 28.47348117 24.92837453 14.53368559 O 28.74121768 25.74446763 13.34946568 H 28.03699171 25.41197712 12.75542105 C 28.86929542 23.57999903 14.26322528 C 30.34884052 23.44295748 13.92408985 C 30.43959033 22.78784127 12.74400869 C 29.03216791 22.58168094 12.27639137 C 28.38559969 22.78022067 15.55035723 C 28.88191409 21.32772052 15.46758471 H 28.48781243 20.76188384 16.32308128 H 29.97730490 21.26127426 15.49792226 H 28.53275330 20.83380365 14.55157863 H 30.00627657 23.36463176 16.93311436 C 31.44479438 24.00127381 14.75962974 H 31.72732733 23.32189522 15.57966028 H 31.13005997 24.94815902 15.21827502 H 32.34994604 24.18771910 14.16746111 C 31.70481016 22.37950752 12.05821719 H 32.57105824 22.88251975 12.50615796 H 31.70250537 22.61574854 10.98655269 H 31.87936083 21.29689381 12.14738291 C 28.58580759 21.92608886 10.97624484 C 29.00775610 22.82155396 9.78844273 H 28.55198374 23.81719437 9.87231024 H 28.66875357 22.37147885 8.84470836 H 30.09442432 22.95349890 9.72164122 C 29.21469884 20.52238302 10.83910816 H 30.30229605 20.55473888 10.70926121 H 28.79251943 20.01423652 9.96101735 C 27.05514582 21.77963416 10.96126147 H 26.70836977 21.14105586 11.78353783 H 26.73799602 21.32698895 10.01124639 H 26.55698277 22.74957522 11.07202161 NAME = C22H30N2O4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C22H30N2O4/c1-3-4-5-6-20(25)21-19-13-15(2)7-8-17(19)14-23(21)22(26)16-9-11-18(12-10-16)24(27)28/h9-13,17,19-21,25H,3-8,14H2,1-2H3/t17-,19-,20+,21-/m1/s1 # SMILES : CCCCC[C@@H]([C@H]1[C@@H]2C=C(C)CC[C@@H]2CN1C(=O)c1ccc(cc1)N(=O)=O)O # Smarts: Unknown # Reference code: DEXFET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.91315834 36.41610629 47.18324063 C 25.58186504 36.77363991 49.71746057 H 25.76117854 37.09450314 48.69159161 C 24.46474392 35.99457181 50.00259675 H 23.76001439 35.69603021 49.23013210 O 22.88302395 34.44469722 52.80647554 N 23.05232922 34.77939499 51.63244138 C 26.25526461 36.68369036 52.04225761 C 25.13050141 35.92594136 52.34644423 H 24.92542260 35.58357771 53.35796274 C 24.25011126 35.59174464 51.31829791 O 28.91268849 39.22053944 47.08313806 H 28.24949899 38.52084720 47.18261261 N 27.66407671 39.02569932 49.70424309 C 28.88601806 39.82815302 49.46880405 H 29.51279561 39.75738789 50.37095685 C 26.45089934 39.82927434 49.48982152 H 25.63747240 39.48428001 50.13839902 H 26.11442783 39.75000081 48.44326520 C 29.20954137 42.34670471 49.87580162 H 30.18547697 42.52110760 49.41619508 C 29.69339459 39.24174640 48.29205594 H 29.95140991 38.20876143 48.57876470 C 30.97199445 40.02008615 47.99679422 H 31.48312034 40.23224784 48.94968327 H 30.68817966 40.99252270 47.56494737 C 31.93556167 39.30501287 47.03917612 H 31.37835775 38.99040858 46.14244763 H 32.68078634 40.03733803 46.69429290 C 32.65083229 38.09719297 47.65509946 H 31.90709211 37.39752766 48.06808105 H 33.25415790 38.43391306 48.51634909 C 33.54934383 37.32479437 46.67882189 H 32.93935620 36.97359044 45.82990238 C 34.74909922 38.11654486 46.15184059 H 35.37021611 38.49194893 46.97873800 H 34.44104366 38.98288534 45.55071185 H 35.38906351 37.49045410 45.51547520 C 26.91005116 41.25379016 49.80456914 H 26.28929349 41.98631382 49.26697256 C 28.35477635 41.27646860 49.25909685 H 28.30511298 41.44390299 48.17007054 O 28.82743266 37.44753021 50.87544236 C 26.87583915 41.56575660 51.30453476 H 25.83786254 41.54172349 51.66874168 H 27.41974020 40.78099482 51.85546500 C 27.51485019 42.92160969 51.60545118 H 26.83564270 43.74090806 51.30600250 H 27.64782991 43.04148478 52.69257555 C 28.84383161 43.11192181 50.91622693 C 27.75292021 37.88508658 50.45269074 C 26.48169345 37.12915334 50.73240069 H 26.97861847 36.93290330 52.81716466 C 29.72191953 44.20609689 51.45016031 H 29.99609874 44.01844773 52.50039089 H 29.19835039 45.17540851 51.43440776 H 30.64559551 44.30849202 50.86739607 NAME = C29H29NO2S:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C29H29NO2S/c1-21-17-19-24(20-18-21)33(31)28-16-10-8-13-25(28)22(2)29(30-23-11-5-4-6-12-23)26-14-7-9-15-27(26)32-3/h4-20,22,29-30H,1-3H3/t22-,29+,33-/m0/s1 # SMILES : COc1ccccc1[C@@H]([C@H](c1ccccc1[S@@](=O)c1ccc(cc1)C)C)Nc1ccccc1 # Smarts: Unknown # Reference code: DIGNEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.43188516 43.48839793 39.03862113 H 41.83087478 43.59512262 37.28914556 H 41.61364687 46.55007762 36.47413710 H 42.55539015 47.80482422 35.66274031 S 47.10834625 43.12266368 35.06368964 C 45.69643353 44.17321332 35.51033582 C 44.55289516 44.24297907 34.71053695 C 46.22411564 41.51881295 34.98924614 C 46.02808020 41.02103142 33.70300941 C 45.40089623 39.78888120 33.52307821 C 44.98695655 39.06614060 34.63968584 C 45.20686793 39.56620994 35.92470908 C 45.83751011 40.80005007 36.13837784 C 46.09558048 41.34480159 37.53698030 C 47.57805995 41.20966464 37.93710065 C 45.12760176 40.77648776 38.61803801 C 44.69387367 38.50456247 39.55739946 C 45.15275007 37.17928815 39.70987557 C 44.30642759 36.18374873 40.18275102 C 42.97878754 36.47291082 40.51529581 C 42.51982268 37.78162236 40.36751063 C 43.35769790 38.79314860 39.89799822 C 44.93946735 41.77703560 39.75294669 C 43.79905589 43.74006505 40.64695733 C 44.00060021 42.82125882 39.61126372 C 42.21538122 43.73420592 38.30418742 N 45.56072591 39.47591776 39.09170238 O 47.48454661 43.45971347 33.65214607 O 43.32342456 42.84906162 38.42045749 H 46.46659733 39.15089416 38.78181496 H 44.45089794 43.58981310 33.84396424 H 46.38213835 41.61745953 32.86094364 H 45.24141345 39.39892674 32.51793142 H 44.49382005 38.10161922 34.51910938 H 44.87799093 38.97596431 36.77859606 H 45.86573313 42.41951895 37.50716407 H 48.21368368 41.78400808 37.25340008 H 47.92856020 40.16875122 37.88705206 H 47.74802364 41.59118535 38.95250048 H 44.14703558 40.66608315 38.12570786 H 46.18557739 36.93941120 39.44819254 H 44.68737972 35.16755150 40.28881458 H 42.31726640 35.69091085 40.88502252 H 42.97918314 39.81043620 39.81675667 H 43.06542804 44.53707626 40.54735245 C 45.65133623 41.68319951 40.94669700 C 45.47111699 42.60554818 41.98002904 C 44.54359299 43.63193487 41.82433316 H 46.33843567 40.84571127 41.06910664 H 46.04024410 42.51074471 42.90388010 H 44.38147443 44.35387862 42.62478384 C 45.84045078 45.01223007 36.61309176 C 44.83120850 45.92647192 36.92121353 C 43.68326393 46.02367191 36.12787654 C 43.55945666 45.16301224 35.02286355 C 42.60416048 47.02577109 36.43758231 H 46.74123305 44.95742462 37.22613498 H 44.94508110 46.57954780 37.78771624 H 42.77920316 47.52348732 37.39914500 H 42.66732324 45.22150174 34.39646736 H 42.51845292 44.78365685 38.42837214 NAME = C14H14O3(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H14O3/c1-3-17-14(15)12-8-9-13(16-2)11-7-5-4-6-10(11)12/h4-9H,3H2,1-2H3 # SMILES : CCOC(=O)c1ccc(c2c1cccc2)OC # Smarts: Unknown # Reference code: DIGZAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.14931871 24.53131640 40.92156140 O 39.08337202 28.14436874 45.47584894 H 39.46025171 27.15553579 47.82467032 C 38.91064523 26.95576088 45.25523260 C 38.18235653 26.35674891 44.10543886 C 38.06864934 24.97497828 44.03342398 H 38.51679777 24.37288607 44.81973963 C 37.39871661 24.32088156 42.98894298 H 37.34564178 23.23498649 42.99345646 C 36.81912755 25.06523996 41.97560850 C 36.03197000 23.11236773 40.84739836 H 37.01980172 22.63126154 40.77926496 H 35.46497902 22.91039421 39.93368671 H 35.48565898 22.70929907 41.71399847 C 36.90050245 26.49498037 41.98895735 C 37.58824659 27.15639276 43.06305811 C 37.64036081 28.57581142 43.02705428 C 36.38112919 28.63031583 40.95394062 C 36.30783898 27.25415863 40.95078454 H 35.79317552 26.72799202 40.14984806 H 38.15551525 29.09098355 43.83160619 C 37.05332718 29.28925920 42.00160464 H 37.11302807 30.37794571 42.00647457 H 35.92140720 29.20472051 40.14975375 C 40.56898324 25.29254906 48.05751743 H 39.70967989 24.69975667 48.39694052 H 41.12330315 25.62856521 48.94399495 H 41.22836361 24.64103915 47.46950738 C 40.12139072 26.49192236 47.24892377 H 40.97124586 27.09777327 46.90284329 NAME = C31H40O8SSi:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C31H40O8SSi/c1-21-11-16-24(17-12-21)40(32,33)38-28-23(14-13-22-19-26(35-6)29(37-8)27(20-22)36-7)15-18-25(34-5)30(28)39-41(9,10)31(2,3)4/h11-20H,1-10H3/b14-13- # SMILES : COc1ccc(c(c1O[Si](C(C)(C)C)(C)C)OS(c1ccc(cc1)C)([O])[O])/C=C\c1cc(OC)c(c(c1)OC)OC # Smarts: Unknown # Reference code: EJADAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 47.59044640 36.71853049 40.01540657 O 49.76759422 37.40156463 40.83660660 H 52.20846817 39.75904909 38.34001109 S 48.15150862 37.27969922 41.21890026 C 50.56480343 38.35966424 41.46588816 C 50.49446520 39.68925292 41.01540008 C 48.10861170 36.05677408 42.50321890 C 47.97582506 34.14667389 44.54028038 C 48.51791104 33.82388811 43.28484454 H 48.90612423 32.81949277 43.10960426 C 48.58071278 34.76356915 42.26323664 H 49.00506871 34.50564967 41.29436867 C 47.92144520 33.12715567 45.64395544 H 47.04102693 32.47542079 45.53646264 H 48.54559171 39.67829970 35.12721758 C 49.58279637 38.25040342 37.22843288 H 49.01835469 37.61411523 36.52671915 H 50.62803339 38.26370389 36.88619019 H 49.54864497 37.76113731 38.20933161 H 47.35880116 39.14746649 38.67308247 C 48.97153726 39.66415064 37.26446234 O 49.78789396 35.16870111 48.57067284 O 48.59223379 37.56973802 48.63285124 O 48.67420882 39.22610834 46.49382859 O 47.69301466 38.53356621 41.77088760 C 51.40355673 35.93142954 44.01248908 H 51.66315097 34.87120471 44.07422288 C 51.62149366 36.52082151 42.81851700 H 51.97594579 35.87652969 42.00884621 C 50.76117557 36.44724775 45.22132980 C 50.11300513 37.69104379 45.27441275 H 50.14409796 38.34901205 44.41501553 C 49.36960421 38.05676310 46.39457596 C 49.27533804 37.19239036 47.50449671 C 49.94467935 35.95422603 47.46228847 C 50.68017204 35.58921194 46.33137740 H 51.16456653 34.61636739 46.27821211 C 48.75179555 40.12642406 45.38678627 H 48.33896497 39.68485774 44.46647692 C 47.19194634 37.26871366 48.60033811 H 47.02525381 36.18188017 48.52420552 H 46.77637986 37.63239897 49.54638917 H 46.69440419 37.78178549 47.76250341 C 50.53083354 33.95678848 48.62838518 H 51.61324569 34.14301774 48.54528522 H 50.31151270 33.52192082 49.60869629 H 50.22387939 33.24832264 47.84206723 C 51.46448204 37.94512774 42.46371661 C 52.27465377 38.92298081 43.05033945 H 52.98067911 38.62301646 43.82300365 C 47.55410989 36.40013477 43.73532303 H 47.19035167 37.41131228 43.90084288 C 47.48164681 35.43904479 44.74018241 H 47.06991216 35.71488992 45.71096944 H 47.85943947 33.61029946 46.62686037 H 48.80712317 32.47820424 45.63276110 O 51.15193695 41.93254368 41.21146826 O 49.64223011 40.02714571 40.03077791 C 49.22731370 42.48707518 38.56968643 H 49.75652139 43.07945279 39.32550085 H 49.33692412 42.98584823 37.59693816 H 48.16069513 42.47856992 38.82962922 C 51.76577449 40.74817212 38.16211547 H 51.95345108 41.01591102 37.11325483 H 52.28764105 41.47592811 38.79576521 Si 49.91997839 40.74587515 38.51672776 C 51.30786875 40.65186259 41.66134292 C 51.98845437 42.93858635 41.76955445 H 51.71569727 43.86794944 41.25921311 C 49.07856907 40.30130498 35.86464189 H 48.62738832 41.30323159 35.82647555 H 50.12004590 40.38605113 35.52069415 C 47.48813190 39.57609170 37.67201991 H 46.99891270 40.56082209 37.65576919 H 48.15237252 40.99553117 45.67449137 H 49.78983179 40.44157541 45.19710937 C 52.18983735 40.26157453 42.67071328 H 52.82783201 40.99495923 43.15908013 H 53.05417551 42.72314482 41.59160782 H 51.81560912 43.05543780 42.85117533 NAME = C22H28O3:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C22H28O3/c1-13-12-16(25-20(23)14-8-6-5-7-9-14)18-19(21(18,2)3)17-15(13)10-11-22(17,4)24/h5-9,15-19,24H,1,10-12H2,2-4H3/t15-,16-,17+,18+,19-,22-/m0/s1 # SMILES : C=C1C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C # Smarts: Unknown # Reference code: DIPXOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.08054198 20.23818579 9.54548024 C 20.25019096 20.98846100 9.39874839 H 18.28605868 20.31587997 8.80306531 H 20.36967201 21.65206226 8.54254013 C 21.11708005 20.03777391 11.45059072 C 19.94190610 19.28649538 11.59522595 C 18.92884889 19.38833800 10.64364101 C 21.26490816 20.88908146 10.34694250 H 19.83032645 18.62648654 12.45291690 C 24.00961429 16.48487034 14.33702493 C 22.98706056 17.49368141 14.83378980 C 26.10415184 17.78957628 18.58326493 C 26.25489773 17.23533080 17.15600688 O 27.51025222 17.77667513 16.67541208 C 25.06737081 17.89291426 16.35842382 C 24.03838786 16.95122134 15.78260867 C 23.50049066 15.07693104 14.09543004 C 25.09893786 16.89737637 13.36741117 C 26.31735538 15.71076546 17.09723404 H 21.97436510 17.10851813 14.97762648 H 27.07080903 17.79191315 19.10238568 H 25.41678083 17.14466551 19.15270345 H 27.58436198 17.55115971 15.73415229 H 23.65429588 16.22586681 16.50436798 H 22.71032188 14.80652887 14.80915468 H 24.31196262 14.34091983 14.20208570 H 23.08547209 14.97414457 13.08170506 H 25.96432047 16.22214250 13.45392176 H 24.73510121 16.83552112 12.33160800 H 25.46140832 17.92056589 13.51827561 H 27.18908037 15.36166398 17.66545183 H 25.41959856 15.24309618 17.52291284 H 26.41735751 15.35453336 16.06127023 C 22.99056082 18.95676796 14.47781312 O 21.95645390 19.12220405 13.45792588 C 22.66331122 19.87718532 15.67131698 C 23.83333774 20.12396738 16.60494402 C 24.41361091 18.93109674 17.33122708 C 25.49183066 19.17888498 18.39260748 C 24.31167999 21.36725348 16.74910185 C 22.23739412 19.96972088 12.43337719 O 23.27867634 20.59360660 12.32908514 H 23.93493364 19.28685342 14.02876220 H 21.81738235 19.43895385 16.22788804 H 22.32654261 20.84280408 15.27208819 H 23.57224329 18.40844975 17.82635180 H 26.26263378 19.86396544 18.01186330 H 25.08471603 19.61064573 19.31625214 H 25.54174365 18.46493857 15.54869936 H 23.88312862 22.20119353 16.19281513 H 25.13950654 21.59923798 17.41720018 H 22.18554698 21.46357425 10.25374585 NAME = C12H11Cl2N3O2PS2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H11Cl2N3O2PS2/c13-20(14)15-21(18,11-7-3-1-4-8-11)17-22(19,16-20)12-9-5-2-6-10-12/h1-10,20H # SMILES : ClP1(Cl)[N][S@]([O])([N][S@@]([N]1)([O])c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DIRSEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 133, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.34241668 34.93749524 32.80938094 Cl 45.02249343 42.53754287 28.94338995 Cl 45.99102603 39.59782884 29.44525346 S 43.96564927 41.36439350 32.80378217 S 42.09902746 40.28354272 30.99559029 P 44.64313602 40.95551522 30.13634981 O 44.04123941 42.56195220 33.60364942 O 40.76234248 40.59249647 30.55347587 N 45.04999246 41.29343855 31.64455494 N 42.46318008 41.17418895 32.27246079 N 43.17223595 40.41313124 29.82630702 C 44.30413251 39.96134452 33.85403640 C 45.00507434 38.85351069 33.37929011 C 42.15881948 38.57460832 31.52190194 C 42.80956493 37.61119276 30.75194444 C 42.86679656 36.29770493 31.22022977 C 42.28543191 35.96224046 32.44312904 C 41.63083287 36.93701533 33.20069464 C 41.55896053 38.24923411 32.74246168 H 45.45261498 38.86950618 32.38817733 H 43.26801341 37.88949261 29.80516484 H 41.18184733 36.67720613 34.15858108 H 41.06717227 39.02102774 33.33198074 C 43.73505340 39.97122443 35.13094555 C 43.86942349 38.84376759 35.93796958 C 44.55892646 37.72215569 35.47004989 C 45.12726858 37.72958144 34.19613937 H 43.19921542 40.85248607 35.47988621 H 43.43439928 38.84241830 36.93694055 H 44.65769309 36.84149852 36.10420563 H 45.66958386 36.85819480 33.83125966 NAME = C28H32O4:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C28H32O4/c1-3-24(21-11-5-4-6-12-21)28(29,22-16-18-23(30-2)19-17-22)25-13-7-8-14-26(25)32-27-15-9-10-20-31-27/h4-8,11-14,16-19,24,27,29H,3,9-10,15,20H2,1-2H3/t24-,27-,28+/m0/s1 # SMILES : COc1ccc(cc1)[C@@]([C@H](c1ccccc1)CC)(c1ccccc1O[C@H]1CCCCO1)O # Smarts: Unknown # Reference code: DITKUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.59802325 18.57791803 26.16822341 C 18.45483763 17.24719763 26.57647525 C 19.58698448 16.51022862 26.93671841 C 16.24996975 18.85771575 25.83108423 H 21.36806219 11.58764244 27.82387050 H 17.47711185 16.77160847 26.61576137 H 19.45639503 15.47195292 27.24319667 H 15.96979619 18.54911860 26.85127400 H 15.58730551 19.66515189 25.50375729 H 16.13891264 17.99862858 25.14949436 O 22.53196771 15.09742559 22.39169318 C 21.64976005 15.69127643 23.31574897 C 23.76885054 15.82311192 22.23349681 C 23.53618885 17.26948057 21.81008146 C 22.59639018 17.97406112 22.79589515 C 21.32357432 17.14357835 22.98456823 H 21.95176586 13.13747934 23.84401376 H 20.75108650 15.05831657 23.30926302 H 24.33760017 15.77978581 23.17878772 H 24.32769064 15.26105528 21.47573944 H 24.50501290 17.78697378 21.74619025 H 23.09528725 17.28176291 20.80049449 H 23.10067935 18.10981695 23.76583957 H 22.33984169 18.98156955 22.44015449 H 20.68350971 17.55458039 23.77550115 H 20.73948556 17.13568603 22.05166835 O 22.19586128 15.68250799 24.65206646 O 23.30607642 16.83745488 26.81264709 C 21.95356091 14.81345413 26.83944695 C 22.00187900 14.57402258 25.44824455 C 21.86017064 13.29011420 24.91779520 C 21.62883792 12.21286867 25.77353178 C 21.55152347 12.42164796 27.14740022 C 21.71759886 13.70904289 27.66343673 C 22.10047666 16.26266684 27.34462286 C 22.25268370 16.34991871 28.90273283 C 23.57710145 15.73969079 29.40526253 C 23.57572909 15.50718405 30.91589871 C 22.04434374 17.76325986 29.42070616 C 23.01686476 18.76233034 29.27145671 C 20.60619894 19.39679153 30.51610411 C 20.84281579 18.10194709 30.05535246 C 20.86607848 17.06626938 26.90057620 C 20.98891678 18.40169007 26.49099394 C 19.87725299 19.14978421 26.12883645 H 23.22777185 16.74735672 25.84473137 H 21.51818402 11.21114628 25.35868961 H 21.64635107 13.84773151 28.74057636 H 21.41962472 15.75917017 29.31513524 H 23.76913974 14.79353726 28.88132883 H 24.40653907 16.40123140 29.12351576 H 24.53086516 15.08232276 31.25258924 H 23.41189948 16.44319214 31.46727430 H 22.77950568 14.80755318 31.21272122 H 23.95434903 18.52889771 28.76910343 H 20.07264308 17.33771491 30.17240247 H 21.97628724 18.85859277 26.46545590 C 22.78543385 20.05898580 29.73011180 C 21.57884003 20.38351759 30.35278392 H 23.55287082 20.82236208 29.59753640 H 21.39931021 21.39772471 30.70976453 H 19.65957161 19.63523172 31.00165338 H 19.97709261 20.18864872 25.81591128 NAME = C18H45PSi4:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C18H45PSi4/c1-15-16(2)19(17(20(3,4)5)21(6,7)8)18(22(9,10)11)23(12,13)14/h16H,15H2,1-14H3/t16-/m0/s1 # SMILES : CC[C@@H](P([C]([Si](C)(C)C)[Si](C)(C)C)[C]([Si](C)(C)C)[Si](C)(C)C)C # Smarts: Unknown # Reference code: DIWTOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.10623554 40.97252498 43.49921959 C 30.73367458 43.86024475 42.79924053 C 27.88155445 42.92109764 42.70533079 H 29.45461824 40.24018313 43.99138744 H 30.15021540 40.71717565 42.43001021 H 31.11455192 40.84999780 43.91295062 H 30.78494409 43.55955865 41.74237968 H 30.42736337 44.91425964 42.83530712 H 27.14722056 42.13993411 42.93524898 H 27.41100647 43.89985930 42.87001202 H 28.11623455 42.83947534 41.63403549 P 27.87162006 43.44554626 46.30801574 C 27.41980904 44.65730844 47.37142813 Si 26.48914606 44.28436564 48.95632104 C 27.06734418 42.66608377 49.75364020 C 26.85288723 45.60708021 50.25818523 C 24.61418811 44.20963349 48.72120218 Si 27.70249496 46.43419179 46.84653768 C 28.17472286 46.59733021 45.02389841 C 29.31367752 43.32027375 45.46807157 C 26.55692086 42.13742446 46.14464890 C 25.35625274 42.65015132 45.33254598 C 27.03354671 40.74368974 45.71863185 C 28.03528439 40.08959209 46.66977804 H 26.88172296 41.76829765 49.15142386 H 28.14403958 42.70988324 49.96465523 H 26.54201370 42.53136110 50.71053293 H 26.49788035 46.60641974 49.97810302 H 26.34845445 45.32691430 51.19457522 H 27.92964132 45.67208499 50.46434707 H 24.31050286 43.35175897 48.10623663 H 24.11109883 44.11623642 49.69481837 H 24.23965240 45.11888072 48.23263844 H 29.14296634 46.15273641 44.77463631 H 27.41454728 46.12630871 44.38476808 H 29.94895565 44.53667069 48.65478502 H 26.22665070 42.07286723 47.19541500 H 25.05153712 43.65006275 45.66429272 H 25.57914412 42.70131641 44.26074551 H 24.50037385 41.97236181 45.46544489 H 26.13724468 40.10676283 45.63493244 H 27.45241302 40.78742396 44.70414668 H 28.32001163 39.09104657 46.31258698 H 28.95255104 40.68663592 46.75740988 H 27.61279030 39.97152176 47.67761556 C 26.04337515 47.34047816 46.99778964 C 28.95599831 47.37683450 47.90157450 H 25.65775046 47.36968098 48.02460001 H 26.16355011 48.38002722 46.65894887 H 25.28260705 46.86482663 46.36355169 H 29.92067025 46.85939100 47.96701303 H 29.13643840 48.37104430 47.46696947 H 28.58670820 47.52313109 48.92444131 H 28.21071864 47.66669886 44.76853073 H 31.74722862 43.78463099 43.21266515 Si 30.87444836 43.77607342 46.42186428 C 30.62706664 43.75622883 48.29430547 C 31.67570531 45.41896319 45.94213503 C 32.16848563 42.43246753 46.08423458 H 30.23121904 42.78541528 48.62368117 H 31.60672005 43.90004471 48.77344827 H 31.02700564 46.28087987 46.13387617 H 32.59270296 45.55414181 46.53507835 H 31.95855341 45.44159941 44.88253675 H 32.50480399 42.41251129 45.03978799 H 33.05127522 42.62698721 46.71078966 H 31.78611784 41.43493468 46.33928771 NAME = C12H12N2O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12N2O2/c1-8-10(9-6-4-3-5-7-9)11(12(15)16)14(2)13-8/h3-7H,1-2H3,(H,15,16) # SMILES : Cc1nn(c(c1c1ccccc1)C(=O)O)C # Smarts: Unknown # Reference code: DIXMED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 16.15043711 10.37660856 20.56591860 C 16.23614171 11.03089280 21.73804020 C 15.19883732 10.82363449 22.79195127 H 15.55052805 10.14306087 23.58055727 H 14.29882193 10.38557316 22.34617966 H 14.93287553 11.77142265 23.27713422 O 19.57472754 12.01219094 18.76334995 N 17.19402805 10.77869407 19.83289255 C 17.36696553 10.21300499 18.50337535 C 19.19824408 12.22296106 19.90656463 H 17.34677481 10.99933380 17.74121184 H 18.32331468 9.68368894 18.42672644 C 17.36379015 11.88380255 21.75894402 C 17.96991532 11.69388374 20.50341439 O 19.91849226 12.98557556 20.77541347 C 17.73444072 12.78669980 22.86243446 C 17.97691868 12.27177728 24.14527540 C 18.28288031 13.12051357 25.20884705 C 18.34596854 14.50014082 25.00896630 C 18.10107047 15.02454366 23.73788404 C 17.79721706 14.17637649 22.67528992 H 20.70356853 13.27168119 20.26999475 H 17.93960357 11.19379295 24.30298078 H 18.47534864 12.70119960 26.19649400 H 18.58300372 15.16446118 25.83983865 H 18.14251987 16.10152814 23.57416641 H 17.60015371 14.58897837 21.68623306 NAME = C28H24O8S:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C28H24O8S/c1-18(29)34-28-24(36-27(32)21-15-9-4-10-16-21)23(35-26(31)20-13-7-3-8-14-20)22(37-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23-,24-,28-/m1/s1 # SMILES : CC(=O)O[C@@H]1S[C@@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1 # Smarts: Unknown # Reference code: DIYXOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.18625983 33.91473631 25.87735495 C 15.18496541 32.85378054 24.83715551 C 16.29462392 32.00023130 24.76698639 H 17.10055221 32.13093656 25.48775444 C 16.35593290 31.01509420 23.78565699 H 17.21909670 30.35190449 23.73487275 C 15.31507373 30.88210457 22.86251349 H 15.36717215 30.11440501 22.09029771 C 14.21050214 31.73470266 22.92546760 H 13.40208267 31.63855277 22.20097520 C 14.14065198 32.71650447 23.91092455 H 13.28528233 33.38636210 23.95699294 O 16.12136228 34.18987479 26.60126807 H 12.57923095 34.00765292 28.49490991 O 13.35655813 36.94762531 24.68188113 O 15.16507561 36.21279360 23.50089709 C 14.16046231 37.01006211 25.87156864 H 15.21739393 37.11733446 25.59876683 H 13.44777748 39.07564819 26.11479218 C 13.97239630 36.43144763 23.57065107 C 12.99267323 36.15734280 22.48676884 C 13.46616253 35.52984225 21.32578143 H 14.52602926 35.28839297 21.25960493 C 12.58581463 35.21848687 20.29355251 H 12.95582821 34.72802747 19.39349131 C 11.22973471 35.53517013 20.41237586 H 10.54093242 35.29285951 19.60294432 C 10.75498028 36.16133489 21.56747439 H 9.69764519 36.40863343 21.65908546 C 11.63061440 36.46992149 22.60655145 H 11.26708906 36.95240738 23.51174860 S 12.13877454 37.63476133 27.53160044 O 13.49789925 35.49191916 29.55135362 O 12.03072037 36.48657625 30.98633221 O 14.73061513 38.47632582 27.64657954 O 13.81278953 40.53221715 27.96746881 C 12.52069889 35.84139226 27.35654022 H 11.78465180 35.40775293 26.66429124 C 13.91662637 35.75604159 26.72247181 H 14.68989270 35.71365395 27.49934374 C 13.67271582 38.18380846 26.70925590 C 12.43268806 35.08160046 28.67977891 H 11.46717960 35.23679390 29.17660673 C 13.16980955 36.26946321 30.62682360 C 14.39169574 36.80248099 31.29214147 C 15.68581015 36.48060601 30.85719127 H 15.82066677 35.81130703 30.01033948 C 15.32753445 38.21542045 33.02190744 H 15.18866227 38.89409794 33.86311458 C 14.21859508 37.67131398 32.37851866 H 13.20499827 37.91030127 32.69743984 C 14.65767362 39.71076109 28.24648604 C 15.73036958 39.86251195 29.28627809 H 16.03954235 40.91098223 29.33876964 H 16.58568426 39.20949138 29.09022353 H 15.30749890 39.58122265 30.26119267 C 16.79225058 37.02121859 31.50939485 H 17.79640131 36.76649731 31.17105952 C 16.61611188 37.88963074 32.58921600 H 17.48394249 38.31379230 33.09446973 NAME = C23H35IO3:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C23H35IO3/c1-21(2)17-7-5-14-15-6-8-19(27-20(26)13-24)23(15,4)11-9-16(14)22(17,3)12-10-18(21)25/h14-17,19H,5-13H2,1-4H3/t14-,15-,16-,17-,19-,22+,23-/m0/s1 # SMILES : ICC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C # Smarts: Unknown # Reference code: DMANDR20 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.25374927 34.79641308 44.21350327 H 26.79356292 37.07431508 44.90001881 H 28.28552144 36.21080864 44.52709172 H 29.38082344 38.54471598 44.66879532 H 23.39091804 35.00736848 44.62790639 H 22.92013230 33.30303336 44.65043806 H 24.43710472 33.78755180 43.86305608 C 24.92766189 35.22515659 48.68454126 C 23.99070710 34.01475670 48.59354302 C 23.46834269 33.79431831 47.19012974 C 24.51234504 33.77637577 46.05227856 C 25.54993342 34.93722468 46.26571123 C 26.67219797 34.94360370 45.21807640 C 27.45283260 36.25751733 45.24476497 C 27.98052398 36.61296288 46.63879007 C 26.83719667 36.55652605 47.68634188 C 26.12018594 35.15875516 47.70785160 C 27.28139176 37.06236918 49.07560787 C 27.99404064 38.42404067 49.03977041 C 29.16081706 38.41196994 48.04744388 C 28.61129126 38.00405411 46.66054133 C 29.75105506 38.34835303 45.68221784 C 27.10084330 34.06120877 48.17035454 C 25.13048388 32.35549996 46.03921615 O 22.27832972 33.62475241 46.98028146 H 25.28279799 35.31789074 49.72039573 H 24.34703708 36.13904504 48.47271858 H 23.12586870 34.12357571 49.25941275 H 24.52252288 33.10177465 48.90906098 H 24.95381898 35.85057360 46.07569458 H 27.35991632 34.10035116 45.38511113 H 28.75464547 35.87441985 46.91102292 H 26.06902028 37.27155055 47.33020930 H 26.40603140 37.15103001 49.73259984 H 27.94144612 36.32558756 49.55723835 H 28.33725740 38.68851032 50.05158412 H 27.78808233 38.71484040 46.44605526 H 27.85798790 33.81984275 47.41568494 H 26.58794302 33.12553582 48.41870924 H 27.63205596 34.37632226 49.07773354 H 25.89657005 32.27755348 45.25678163 H 24.34878471 31.61758250 45.81480352 H 25.59623747 32.07248166 46.98896499 C 29.71597992 39.80022740 47.66751307 O 29.06197170 41.71101561 49.53118906 H 27.28156787 39.20953756 48.73955587 H 28.88477424 40.51381441 47.59209883 C 30.29884716 37.50312952 48.54876678 H 30.46651571 37.51687796 45.60299187 H 31.14625450 37.46545075 47.85258736 H 29.95816590 36.47268693 48.70174472 H 30.68013833 37.87300194 49.50888846 C 30.42104680 39.60148674 46.31124117 C 30.17704453 41.23141119 49.53315382 C 31.23983720 41.57436085 50.54583580 O 30.65428831 40.33301042 48.63961537 I 31.21876610 40.09931484 52.14022134 H 31.49583417 39.44994371 46.47538052 H 30.31762136 40.49316716 45.68109084 H 32.24904869 41.53939072 50.12990121 H 31.01913108 42.52924803 51.02422385 NAME = C8H5NO2(2):GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) # SMILES : O=C1C(=O)Nc2c1cccc2 # Smarts: Unknown # Reference code: ISATIN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.38573742 33.04965654 28.56135846 N 20.03954917 30.83230902 29.18419035 C 21.14044283 30.10028360 29.60474744 C 22.20612919 31.18964024 30.02870418 C 21.98112942 33.78801932 29.96481954 C 21.11732642 34.83517747 29.63860856 C 19.83846256 34.55775881 29.13932159 C 19.38421479 33.24578494 28.95109160 C 21.54369403 32.47827622 29.78316503 C 20.25261363 32.21209979 29.27925346 H 19.18601157 30.40011241 28.84802651 H 21.43310122 35.86876043 29.77058259 H 19.17353117 35.38423079 28.88832776 O 23.31226052 30.93662275 30.45606012 H 22.98160383 33.97428343 30.35513182 NAME = C13H14:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H14/c1-13(2)11-7-3-4-8-12(13)10-6-5-9-11/h3-10H,1-2H3 # SMILES : CC1(C)[C]2[CH]C=C[CH][C]1[CH]C=C[CH]2 # Smarts: Unknown # Reference code: DMTCUN10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.17730742 7.22697206 17.52456072 C 7.12465713 8.20222401 17.26974783 H 5.44296461 5.54002642 18.61777368 H 5.53311910 6.93478615 16.69355039 C 7.95964400 7.44305512 19.98073219 C 7.00880790 6.41172248 19.74012378 H 7.10582031 5.49992934 20.33568811 H 7.29850449 8.47853125 16.22624164 C 6.13103499 9.25699726 19.87460563 H 5.97014740 10.28070887 19.51207950 H 5.41987728 8.60466935 19.36705343 H 5.90227389 9.23739213 20.94818688 C 9.29143559 7.09577097 20.34317710 H 11.38814205 7.32174112 20.18825629 H 9.42107761 6.19392859 20.94761405 C 8.04168444 8.71010464 18.23245323 C 9.40740057 8.88595890 17.87250798 C 10.48200314 8.51664544 18.66138864 H 9.61392721 9.17180878 16.83756520 H 11.47850215 8.71591692 18.26363477 C 7.60911289 8.88404902 19.67346463 C 8.39637599 9.93559608 20.47262702 C 10.42785680 7.68116231 19.81462579 H 9.48014733 9.82086057 20.43920290 H 8.14929678 10.93340029 20.08710238 H 8.08321788 9.89099307 21.52392904 NAME = C7H7N3O4:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C7H7N3O4/c1-8(10(13)14)6-4-2-3-5-7(6)9(11)12/h2-5H,1H3 # SMILES : CN(c1ccccc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: SATBUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.48136441 28.33226343 32.39246703 H 29.45762404 27.24660828 32.45751447 H 29.33389594 28.41775958 30.24947822 N 29.55611357 28.30286441 34.83861314 O 30.06739026 27.18217206 34.81565836 O 29.02438118 28.82124742 35.82101505 C 29.41762746 28.99308805 31.17025746 C 29.46467300 30.38809137 31.13122814 C 29.58048047 31.11546885 32.31282754 H 29.42200557 30.91199293 30.17720466 H 29.63875295 32.20259695 32.29996293 C 29.62097913 30.47467596 33.55423633 C 29.56148578 29.06928254 33.57297049 C 30.98551499 31.19469557 35.55644122 N 29.79655217 31.27386567 34.71969859 N 28.63118844 31.78539832 35.31341256 O 28.77260422 32.31026472 36.41401938 H 31.80202087 30.83544223 34.92117646 H 30.84810916 30.51586073 36.40980689 H 31.23564991 32.19261001 35.93235579 NAME = C25H35NO4:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C25H35NO4/c1-18-12-20(3)24-22(14-18)16-26(5)17-23-15-19(2)13-21(4)25(23)30-11-9-28-7-6-27-8-10-29-24/h12-15H,6-11,16-17H2,1-5H3 # SMILES : CN1Cc2cc(C)cc(c2OCCOCCOCCOc2c(C1)cc(C)cc2C)C # Smarts: Unknown # Reference code: DORPOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.55243312 37.38118435 28.02362979 H 35.62370366 35.72822387 26.66054619 H 34.45413823 37.26431895 28.02650038 H 35.81206114 38.20031868 27.33521873 O 36.02907906 37.67641312 29.34575975 C 35.95479008 41.70243972 30.53218830 C 34.80262125 40.90782759 30.60825118 C 34.79332558 39.57073988 30.20674346 C 35.98931098 39.01786905 29.70799116 C 33.54390689 38.73907907 30.32227618 C 35.92381420 43.14585449 30.96396887 H 33.88004952 41.34065564 31.00336470 H 33.77715900 37.71649826 30.64617929 H 33.01457585 38.66170534 29.36005206 H 32.84598028 39.18382399 31.04196044 H 35.26101158 43.74198255 30.31931653 H 35.55085451 43.25046692 31.99301076 C 39.61180194 35.51002030 26.33371148 C 38.21061218 35.15449155 26.77950982 H 41.42566193 35.53942124 24.47093851 H 40.20358407 34.57864086 26.22866596 H 37.66687619 34.68150013 25.93897033 H 38.26998114 34.41732070 27.60498434 O 40.87436616 38.78585192 25.03390690 O 39.54326615 36.19245568 25.09058451 O 37.54022568 36.32736410 27.20956546 N 39.11613858 39.98256619 28.11497251 C 41.48909367 39.91116620 25.56646595 C 42.23932108 40.73738243 24.70735634 C 42.76714387 41.92070790 25.22639126 C 42.57122710 42.30382468 26.56062978 C 41.81540039 41.46351108 27.37776025 C 41.26627201 40.26542830 26.90420574 C 40.43732901 39.41037967 27.83156077 C 42.43298277 40.36558481 23.26184210 C 43.16425523 43.58410904 27.08919930 C 38.30000206 40.05936703 26.90210535 C 41.61521613 37.56868943 25.13579936 C 40.80227055 36.45619639 24.49117812 C 36.18213102 36.09327828 27.54529873 H 43.34230190 42.57143005 24.56299024 H 41.62396103 41.74559915 28.41511720 H 40.34048055 38.38677668 27.41862891 H 40.96440168 39.32053360 28.79420771 H 38.29296456 38.13551423 28.82704819 H 38.14228447 39.07084345 26.42704909 H 38.79143609 40.71547251 26.17353537 H 37.32555660 40.49784705 27.15054356 H 43.13133242 39.52281673 23.14547602 H 42.84072443 41.21063094 22.69431960 H 41.48530561 40.05724219 22.80143208 H 42.90883963 44.44020803 26.44882954 H 44.26241930 43.52931074 27.13080331 H 42.80403922 43.80218925 28.10201729 H 42.58053875 37.64715646 24.60189088 H 41.84618372 37.34810163 26.19323766 H 40.57486188 36.73926497 23.45409980 H 40.08994493 36.12990344 27.11428026 C 38.46407641 39.17541750 29.15832260 C 37.16599814 39.77711541 29.64033857 C 37.12509256 41.11501383 30.05287369 H 38.04134836 41.70298696 29.97449869 H 39.16487822 39.12750433 30.00898102 H 36.92303048 43.59598013 30.92058022 NAME = C30H26NOP2:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C30H26NOP2/c32-34(29-22-12-4-13-23-29,30-24-14-5-15-25-30)31-33(26-16-6-1-7-17-26,27-18-8-2-9-19-27)28-20-10-3-11-21-28/h1-25,33H # SMILES : O=P(c1ccccc1)(c1ccccc1)[N]P(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DPTPAZ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.24293840 28.72499213 31.12316326 C 34.36046704 29.90654111 32.54516811 H 33.97043478 29.37442887 33.41358524 H 34.30673945 36.63766210 33.64714572 C 35.34154929 31.28859918 30.32708503 H 35.72886387 31.84561124 29.47398893 C 34.44339286 30.23498613 30.15193210 H 34.12608577 29.95454106 29.14713158 C 35.26720761 30.95116072 32.71981106 C 40.95385271 29.28143211 32.97749169 H 40.78579625 28.67824196 32.08508452 C 41.72455084 28.77437125 34.02452127 H 42.16160385 27.77934680 33.94220957 C 41.92817021 29.53683710 35.17572226 C 38.67986534 29.91305027 30.80232405 C 38.80196356 29.81592202 29.41130588 H 39.42528627 30.52443624 28.86743554 C 38.11453473 28.81769504 28.71895945 H 38.21016461 28.74884420 27.63548507 C 37.30346312 27.91792337 29.40972099 H 36.76068810 27.14479336 28.86592655 C 37.17720991 28.01289419 30.79791481 H 36.52893022 27.32433964 31.33842849 C 37.86083520 29.00527888 31.49264013 H 37.74216533 29.09264537 32.57229547 H 42.52862358 29.13845626 35.99357290 P 37.01850762 32.97866405 31.76940482 P 39.41116784 31.29438880 31.73505573 O 37.11134845 33.74031470 30.47944279 N 38.36988952 32.28954052 32.38650052 C 36.43095817 34.01586323 33.14532685 C 35.51507922 35.03679249 32.85647045 H 35.21321575 35.20224558 31.82198793 C 35.01453955 35.84156521 33.87947784 C 35.42361119 35.63243597 35.19875682 C 36.33864132 34.61931150 35.49223163 C 36.84081605 33.81352706 34.46935856 H 37.56351832 33.02686016 34.68538502 C 35.76637485 31.64876964 31.61132120 H 35.58779776 31.22620521 33.72544346 C 40.61152569 32.07939868 30.61130387 C 40.20106375 33.19224797 29.86202637 H 39.18584516 33.58427674 29.97786810 C 41.09339378 33.78599512 28.96805271 H 40.77137744 34.65013560 28.38699774 C 42.38739329 33.28386258 28.82080184 H 43.08121299 33.75624616 28.12501962 C 42.79688550 32.17925547 29.57105614 H 43.80923178 31.78919519 29.46549777 C 41.91256215 31.57604884 30.46433596 H 42.24349762 30.72075036 31.05282031 C 40.38172596 30.55612314 33.08183213 C 41.35780640 30.80763577 35.28227927 C 40.58605117 31.31804799 34.23989696 H 40.12717215 32.30367908 34.31378608 H 35.03253046 36.26289252 35.99775483 H 36.66434885 34.45890425 36.52054553 H 41.51294356 31.40252550 36.18226566 NAME = C14H10N2OS:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10N2OS/c17-13(10-6-2-1-3-7-10)16-14-15-11-8-4-5-9-12(11)18-14/h1-9H,(H,15,16,17) # SMILES : O=C(c1ccccc1)Nc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: MEMBOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.48431287 30.42720874 21.71526638 C 30.74485404 29.29196859 20.36579749 H 29.91932716 28.96927244 19.73188323 O 30.06570970 31.47590279 23.91422432 H 33.14685764 32.15993147 23.52706443 C 31.20017667 31.40977277 23.44430714 C 31.55029516 30.53968976 22.28157817 C 32.04994592 28.88589828 20.07628294 H 32.24521396 28.24350446 19.21783915 C 33.10425031 29.29678505 20.89390315 H 34.12126219 28.96762280 20.68280061 C 32.85772956 30.12134313 21.99045340 H 33.69394326 30.39953674 22.63360643 S 30.62666491 33.24083189 25.92618066 N 32.23318467 32.16155207 23.97021152 C 32.13333610 33.01618217 25.05055879 N 33.17403305 33.69098369 25.45586898 C 31.48045848 34.36040968 26.96129669 C 32.83282859 34.46797779 26.54485740 C 33.70333410 35.32128369 27.23907325 H 34.74112496 35.40303208 26.91842278 C 33.21566625 36.04258900 28.32260105 H 33.88301031 36.70845328 28.86922243 C 31.87413997 35.92763470 28.72604508 H 31.51622498 36.50364706 29.57885957 C 30.99302788 35.08633197 28.05041028 H 29.95375346 34.99997862 28.36575335 NAME = C23H24F3N3O9:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C23H24F3N3O9/c1-11(30)34-10-16-18(35-12(2)31)19(36-13(3)32)20(37-14(4)33)22(38-16)29-17(15-8-6-5-7-9-15)21(27-28-29)23(24,25)26/h5-9,16,18-20,22H,10H2,1-4H3/t16-,18+,19+,20-,22-/m1/s1 # SMILES : CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1nnc(c1c1ccccc1)C(F)(F)F # Smarts: Unknown # Reference code: DUDQUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.57135436 38.00965399 30.01202869 C 28.19253794 37.51496787 30.09253117 C 27.95054410 36.13744349 30.21612004 H 28.78994271 35.44426739 30.24770518 C 26.64534639 35.66008884 30.31065687 H 26.47014377 34.58924568 30.40912077 C 25.56826306 36.54781672 30.28869423 H 24.54868165 36.17231583 30.37057115 C 25.80083550 37.91813622 30.16002125 O 28.85130821 40.87411497 31.34016726 O 26.57871550 42.29513726 30.41635445 O 24.83879534 41.75634596 31.77938275 H 28.59705004 39.01654256 32.23509679 H 28.09397577 42.38448060 34.28123294 C 27.99054644 41.53042320 32.28033653 H 27.19893805 40.83009129 32.60807382 C 27.34947673 42.70847038 31.56322456 H 26.70924896 43.25745327 32.26645369 H 28.12411370 43.36748427 31.15886842 C 25.31178468 41.85211706 30.66617149 C 24.60778274 41.52697405 29.37570732 H 25.25107587 40.93261688 28.71586455 H 24.37321176 42.45992271 28.84517730 H 23.67729684 40.99450014 29.58910526 H 24.96221423 38.61310437 30.14055660 C 27.10287139 38.40311652 30.05538367 H 27.28569985 39.47030493 29.93236354 F 31.77282337 36.92220077 27.27894120 F 30.93365704 35.40384991 28.60754104 C 32.51070757 37.29356788 34.28712038 H 31.72617253 36.84492251 34.90637248 H 33.46823422 37.29507341 34.81440295 H 32.60948295 36.68390643 33.37771566 C 30.65648436 37.68224305 29.20987683 C 30.74791560 36.66839668 28.11326411 O 30.80675013 38.77282796 33.59690000 O 32.91407741 39.63245516 33.80242842 O 30.38219748 41.16623857 35.16932592 O 28.75849570 40.70908022 36.70234412 O 29.73509534 42.96323773 33.13903413 O 29.32408940 44.14078167 35.04949029 N 30.08449244 38.98693696 30.82258001 N 31.39047254 39.23664334 30.53333591 N 31.73095607 38.44669825 29.55990795 C 29.40407367 39.68886434 31.88703270 C 30.33403186 40.01844890 33.06387537 H 31.18401352 40.62607232 32.73068052 C 29.50242562 40.74768471 34.11791156 H 28.74934633 40.06370817 34.54063087 C 28.76978496 41.96155425 33.52462858 C 32.15536778 38.69800430 33.88638282 C 29.85772615 41.14377414 36.44080350 C 30.82852637 41.75644933 37.40691058 H 31.86250818 41.50985512 37.14229135 H 30.59411171 41.42968196 38.42352424 H 30.71602716 42.84896188 37.34988435 C 29.95486196 43.98525461 34.02680234 C 31.08826370 44.84667336 33.54591516 H 31.04288856 44.99521738 32.46130634 H 32.03470902 44.33279235 33.76643787 H 31.07138642 45.80519787 34.07103174 NAME = C12H8F3NO3S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H8F3NO3S/c13-12(14,15)20(17,18)19-10-6-7-11(16-8-10)9-4-2-1-3-5-9/h1-8H # SMILES : FC(S(Oc1ccc(nc1)c1ccccc1)([O])[O])(F)F # Smarts: Unknown # Reference code: DUFWOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.73825601 29.28772855 32.56978461 C 38.85754158 28.63436466 32.05104229 C 39.66097393 29.28354893 31.11064843 C 39.34731727 30.57285582 30.68980444 H 37.11423143 28.79526892 33.31537120 H 39.10535796 27.62608868 32.38236981 H 40.53747672 28.78059220 30.70208870 S 36.44563004 36.85520117 28.04063077 O 36.20803516 38.26506442 28.14084607 O 37.28061849 36.47017425 29.38578845 C 38.67511911 34.54282467 29.73986022 O 35.41525524 35.88702563 27.77500252 C 37.78310766 36.61296589 26.72278373 F 38.11208933 35.31536967 26.63211838 F 37.29352399 37.03141125 25.54900188 F 38.87306368 37.32570333 27.03439561 H 39.51653398 35.09974308 29.32033067 C 37.41292923 35.12901930 29.80167448 N 38.91358217 33.31238433 30.18908723 C 37.89650737 32.60190269 30.72066793 C 36.59629813 33.13423733 30.80056046 C 36.34596884 34.42195885 30.34320863 C 38.21650067 31.23574135 31.19500349 H 35.77708763 32.53995325 31.20075152 H 35.35153272 34.86131907 30.39144995 H 36.55608204 31.07807491 32.58118387 H 39.97080404 31.08984982 29.96262302 NAME = C5H15NO4S2Si:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C5H15NO4S2Si/c1-11(7,8)6(12(2,9)10)13(3,4)5/h1-5H3 # SMILES : C[Si](N(S(=O)(=O)C)S(=O)(=O)C)(C)C # Smarts: Unknown # Reference code: DUGWEH01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 34.86192039 27.13845061 23.20514404 S 31.86666876 28.14117265 23.10834280 S 32.47281136 25.41790875 23.95412718 C 35.26217086 28.87109302 22.61856785 C 35.50254184 25.91389255 21.94297246 C 35.60736990 26.94308064 24.91337854 C 31.76208761 28.89602915 24.72319717 C 31.59903255 24.65081219 22.60100716 O 30.59352491 27.51921414 22.81146978 O 32.42339368 29.09907407 22.18049840 O 31.55227804 25.66205708 25.04371061 O 33.67660914 24.64343898 24.19333093 N 33.02769948 26.90689547 23.31786884 H 34.88454196 29.08069871 21.61304854 H 34.89213384 29.65469760 23.29035663 H 36.36172470 28.93350141 22.60420293 H 35.34567679 24.87629632 22.25629705 H 35.01275074 26.07482823 20.97285196 H 36.58119151 26.07395998 21.80186879 H 36.67051100 27.22161636 24.87299134 H 31.01601868 29.69490676 24.64568210 H 30.74007271 25.27232141 22.33568550 H 32.29609755 24.54284849 21.76433135 H 35.52339815 25.91991596 25.29238588 H 35.11639402 27.61837126 25.62832842 H 31.44805206 28.12803578 25.43722472 H 32.74286129 29.30837770 24.98194687 NAME = C7H6O3(2):GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+ # SMILES : OC(=O)/C=C/c1ccco1 # Smarts: Unknown # Reference code: TBFRAC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.87631445 37.66984404 33.28197933 C 20.83291229 38.16301942 32.42551980 C 19.87580449 38.07183248 33.39973323 H 20.00897324 38.70386165 35.55675398 O 21.97327314 38.71752736 32.91495207 C 21.74776178 38.99393993 34.24722979 C 20.46348058 38.60750978 34.57697012 H 26.74028700 41.19731810 35.59406453 H 24.34262134 39.76818106 33.56566558 H 22.54022327 39.77877828 36.07064676 O 26.17339215 40.80282184 34.90399919 C 24.98148495 40.53189287 35.52579058 C 24.02278366 39.92756660 34.59387785 C 22.78589936 39.58702531 35.02346616 O 24.79479440 40.78122796 36.70543430 NAME = C23H35BrO3:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C23H35BrO3/c1-14(2)27-19(26)22(5)10-6-9-21(4)15(22)8-12-23-13-20(3,11-7-16(21)23)18(25)17(23)24/h14-17H,6-13H2,1-5H3/t15-,16-,17+,20-,21+,22+,23-/m0/s1 # SMILES : CC(OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@@](C1)(C(=O)[C@H]3Br)C)C)C # Smarts: Unknown # Reference code: DUNXOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.50094962 26.42486255 38.00523849 H 44.26328389 26.31914514 36.94030909 H 43.55420270 26.48528011 38.55881339 H 44.77912454 27.99442586 40.32224364 C 48.62760069 23.16446508 33.69576140 H 47.60354528 22.83304178 33.92698095 H 48.57844355 23.58209663 32.68239147 C 49.54744669 21.93463906 33.67987778 H 50.48964519 22.16409241 33.15607076 H 49.05989493 21.11596696 33.13122100 Br 48.52126287 22.26339335 38.54285226 O 47.79001746 20.45604896 35.83093238 C 49.91879722 21.45137823 35.10731348 C 48.58240784 21.37165691 35.86365597 C 48.37575244 22.70608971 36.60494702 H 47.34984232 23.06340958 36.51276842 C 50.62459702 22.61459888 35.81297328 H 51.43084003 23.04908464 35.20458019 H 51.06431413 22.28902043 36.76838029 C 50.67113347 20.12771205 35.08509608 H 51.57446263 20.20590723 34.46386853 H 50.03933547 19.32834134 34.67630295 H 50.97780936 19.83158708 36.09733843 C 47.45658558 27.50992162 33.25360410 H 47.56948978 27.91048020 32.23511991 H 46.37400938 27.44663802 33.43152418 C 48.10089906 26.12542717 33.32199202 H 47.58419840 25.45244181 32.62278169 H 49.14510786 26.19867006 32.96954395 O 46.60578170 27.56796469 37.54697380 O 45.70890015 28.55560874 35.71564322 C 48.08741661 27.96610775 35.70869689 C 48.08186855 28.47879570 34.25300709 H 47.56736944 29.44808277 34.21416747 H 49.13279608 28.66173012 33.97207321 C 48.11319662 25.50240359 34.74206393 C 49.07235326 24.25467574 34.69204854 H 50.02471407 24.66445070 34.30546759 C 49.49141910 23.63584627 36.07653164 C 49.96355003 24.75404599 37.00504625 H 50.17551218 24.33604060 37.99847055 H 50.92591312 25.12340511 36.61040571 C 48.98964689 25.92102829 37.11076320 H 49.40728487 26.67081583 37.79476649 H 48.04984988 25.59378063 37.57397014 C 48.74312198 26.54027439 35.72872981 H 49.75087350 26.74357050 35.31384748 C 46.66099612 28.05293582 36.28256921 C 48.93924960 28.94867751 36.54789308 H 49.98513279 28.91498780 36.21134784 H 48.90943108 28.72189427 37.61865000 H 48.57382480 29.97567922 36.41024896 C 46.66720009 25.14037385 35.13621344 H 46.56187375 24.90867375 36.20151157 H 46.29854876 24.27938137 34.56445339 H 45.98108161 25.96823719 34.92462910 C 45.33141925 27.67501024 38.25978368 H 45.03560570 25.52570073 38.34152944 C 45.69126588 27.88009316 39.72180319 H 46.30242904 28.78206920 39.85159541 H 46.25340756 27.02071995 40.11219652 NAME = C27H34O7:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C27H34O7/c1-24(2)17(10-19(28)31-5)26(4)16-6-8-25(3)18(27(16)12-15(21(26)30)23(24)34-27)11-20(29)33-22(25)14-7-9-32-13-14/h7,9,13,15-18,22-23H,6,8,10-12H2,1-5H3/t15-,16-,17+,18-,22+,23-,25-,26-,27+/m1/s1 # SMILES : COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@]34[C@@H]([C@@]1(C)C(=O)[C@H]2C3)CC[C@@]1([C@H]4CC(=O)O[C@H]1c1ccoc1)C # Smarts: Unknown # Reference code: DUSJOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.76051709 47.19572738 41.14396101 C 50.67965344 45.27299404 44.36079640 H 50.26575148 45.34157201 43.35040381 H 49.88727700 45.38912468 45.11026856 H 51.17002523 44.30291173 44.51044647 O 49.76334873 46.94062247 39.33511753 C 50.86410362 47.27885055 40.06823041 C 50.09630789 47.13917948 38.02257607 H 49.31398470 46.93095686 37.30363386 C 51.37909474 47.58263783 37.91548063 H 51.89461092 47.84918347 37.00065253 C 51.89125622 47.67102401 39.25517852 H 56.49423068 46.93701712 39.86079803 C 54.54766171 46.60442641 38.08400471 H 53.69775863 45.99261323 37.75646708 H 55.45685852 45.99672538 37.97296715 C 54.04465461 45.77540940 40.37955322 H 53.10252673 45.33862555 40.01825602 H 54.82959017 45.02692339 40.17722022 C 53.95724653 46.02890341 41.88080790 H 53.75145985 45.08038760 42.39438671 H 53.09642329 46.67220462 42.10141613 C 55.24889657 46.63847472 42.43452344 H 56.03254935 45.86926696 42.30802112 C 55.18577579 46.90813840 43.99656935 C 55.10363304 45.56080485 44.72044818 H 55.93090925 44.91632759 44.39572302 H 54.16746741 45.03089977 44.51336884 H 55.20347016 45.67455526 45.80442422 C 52.30709018 46.41481032 45.64604401 O 52.10227807 45.65556510 46.56925703 O 53.55168199 49.34023318 39.01967927 O 54.95676338 51.01154108 38.65484106 O 54.97936399 49.04530194 41.95120382 O 57.24788069 47.21774808 45.25857696 C 53.25032417 48.09098254 39.71480021 H 53.18513924 48.35290888 40.77814975 C 54.37410703 47.02967479 39.55258883 C 55.69021434 47.65804988 40.08673781 C 55.98427568 48.95602297 39.32215479 H 56.72696594 49.58538025 39.82312411 H 56.42182216 48.71554134 38.34138375 C 54.80817410 49.86381385 39.01079320 H 54.62534715 47.45544411 37.39615717 C 55.74846145 47.86707569 41.61943662 C 57.15008149 48.23408674 42.12921226 H 57.62150286 49.00573838 41.50752982 H 57.83041286 47.37478590 42.18700867 C 56.78113018 48.80770106 43.50856527 H 57.56475232 49.42689407 43.95702613 C 55.47563162 49.57887100 43.19970530 H 55.68613826 50.64815405 43.03256372 C 54.41144617 49.42642641 44.30082573 C 54.00400434 47.91185664 44.36045536 H 53.25957628 47.79421954 43.56725421 C 56.49367074 47.60479025 44.38309436 C 53.18227788 50.26320977 43.90743897 H 53.43097176 51.33355099 43.88625104 H 52.35813083 50.13517507 44.62327308 H 52.81627279 49.98182815 42.91213864 C 54.99133137 49.97993010 45.61816428 H 55.40974272 50.98290689 45.45093636 H 55.78742660 49.35682937 46.04413812 H 54.21069822 50.08474090 46.38247061 C 53.27504456 47.57990180 45.67383059 H 52.65644814 48.44813032 45.95447753 H 53.95549751 47.40932788 46.51572064 NAME = C27H32O9:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C27H32O9/c1-15-7-8-25-13-32-23(30)22-26(36-22)9-10-31-16(21(26)29)5-3-4-6-20(28)35-17-12-19(34-18(25)11-15)27(14-33-27)24(17,25)2/h4-6,11,17-19,21-22,29H,3,7-10,12-14H2,1-2H3/b6-4-,16-5-/t17-,18-,19-,21+,22-,24-,25-,26-,27+/m1/s1 # SMILES : O=C1/C=C\C/C=C\2/OCC[C@]3([C@H]2O)O[C@@H]3C(=O)OC[C@]23[C@]4([C@H](O1)C[C@H]([C@@]14OC1)O[C@@H]3C=C(CC2)C)C # Smarts: Unknown # Reference code: DUTJAD10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.01887189 48.78194652 37.55930349 O 40.69884543 43.78468001 42.88449610 C 39.27144026 43.90941676 42.91291711 C 38.61224955 44.05197151 41.53010704 C 38.71349730 45.55056175 41.18295534 C 39.30121334 46.26079135 42.46570148 C 40.88852042 46.24132899 42.35187381 C 41.56840674 46.72706154 43.64912101 C 41.36521378 44.77846395 42.07657617 C 38.91559703 45.23697963 43.54403995 C 38.75862910 45.45491406 44.98074727 O 37.59906682 45.31780129 44.13338927 C 38.68488747 47.63717849 42.72845240 C 41.39747973 47.06058630 41.15353793 O 41.02929003 48.44922278 41.29470215 O 37.39792746 46.05858620 40.87145048 C 35.56277066 48.63585928 39.14160020 C 35.96788076 47.59033581 39.88554035 C 37.32895164 47.02327182 39.90018787 O 38.27282522 47.34955553 39.19866310 H 41.25543110 46.06974156 44.47030211 H 38.93683857 44.62587512 45.67234874 H 39.21123668 48.16290123 43.53362687 H 39.33646269 45.73358087 40.30278447 H 38.72229419 48.28043462 41.84567884 H 38.91051328 43.04356113 43.47980295 H 41.15047608 44.54756781 41.01331515 H 35.26906006 47.12602336 40.58097483 H 39.06686632 43.40274419 40.77174321 H 37.64016860 47.51246256 43.03338652 H 40.95548675 46.71395951 40.20915086 H 34.52835201 48.95751691 39.29344920 H 37.55278028 43.77865211 41.61825227 H 38.90191058 46.45473899 45.40055801 H 41.23422650 47.74119679 43.90245493 C 41.28928674 50.65665157 37.98451665 C 40.30476874 49.64168800 37.41072417 O 38.97229992 50.18398224 37.26253656 C 36.35881471 49.43331194 38.14472702 O 39.50363379 52.98882836 38.23691368 H 41.43619284 51.48777380 37.28120400 H 40.59595038 49.32647116 36.40239179 H 35.65498934 49.90814401 37.44133771 H 38.66075376 53.14288937 37.78195581 C 41.00951372 50.63220802 40.60012968 C 40.71602567 51.21383361 39.26433232 C 38.46216209 50.77877872 38.39100226 C 37.21430834 50.49001432 38.79713646 C 39.33674981 51.82150114 39.05759404 O 41.61255581 51.85541441 40.18276581 H 36.80482322 51.05323187 39.63688627 H 38.89610012 52.09545500 40.03113879 H 40.24248566 50.72033914 41.37545337 C 43.09553517 46.69816268 43.55603292 C 43.63464045 45.42653452 42.95753093 C 42.83555051 44.57464935 42.29791184 C 45.10648663 45.18212997 43.11322297 C 41.81932358 49.37249922 40.68780452 O 42.92978573 49.16966459 40.24759586 H 43.52349940 46.83158412 44.56254929 H 42.48609163 46.98451833 41.05803081 H 45.38473548 45.12289617 44.17692672 H 43.24811459 43.65108099 41.88613660 H 45.68904429 46.01237459 42.68384535 H 45.42026452 44.25312299 42.62239792 H 43.47520100 47.55728638 42.97354392 H 42.25955440 50.18024671 38.16870085 NAME = C32H24N2:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C32H24N2/c1-5-13-29-25(9-1)26-10-2-6-14-30(26)33(29)21-23-17-19-24(20-18-23)22-34-31-15-7-3-11-27(31)28-12-4-8-16-32(28)34/h1-20H,21-22H2 # SMILES : c1ccc2c(c1)n(Cc1ccc(cc1)Cn1c3ccccc3c3c1cccc3)c1c2cccc1 # Smarts: Unknown # Reference code: OFOKOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 34, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.67587222 28.26936517 35.57005990 C 25.64182802 27.36429441 36.02113392 H 21.00464670 28.31606882 35.46305407 H 22.89311023 27.28239295 34.86079861 H 24.25076450 27.19949005 33.74959024 H 25.72818835 26.38411637 35.54781691 N 23.16836116 28.97542042 33.71194742 C 20.88282185 29.14281989 34.76383278 C 19.69382480 29.86947664 34.72783289 C 19.52111725 30.95030455 33.84613566 C 21.74825315 30.62021248 32.99427614 C 22.98986733 30.74138525 32.26753224 C 20.54322661 31.33113746 32.98029040 C 23.45398726 31.61182281 31.27514606 C 24.74854375 31.45230898 30.78690614 C 25.58406916 30.43651391 31.28299970 C 25.14912649 29.55509740 32.27131900 C 23.84547308 29.71287174 32.74908931 C 21.90229432 29.52137955 33.88583737 C 24.58968912 29.52082307 36.18663474 H 18.88359308 29.59389700 35.40256695 H 18.57841838 31.49630351 33.84609569 H 20.40832629 32.17396080 32.30189375 H 22.81184490 32.40512957 30.89165686 H 25.12303517 32.12418229 30.01536697 H 26.59669101 30.33810913 30.89228680 H 25.81240949 28.78421855 32.66179595 H 23.84700977 30.24277089 35.84722156 N 27.92172790 28.24057958 39.54238168 C 30.20726721 28.07318011 38.49049632 C 31.39626426 27.34652336 38.52649622 C 31.56897181 26.26569545 39.40819345 C 29.34183591 26.59578752 40.26005297 C 28.10022173 26.47461475 40.98679686 C 30.54686245 25.88486254 40.27403870 C 27.63610180 25.60417719 41.97918305 C 26.34154531 25.76369102 42.46742297 C 25.50601990 26.77948609 41.97132940 C 25.94096257 27.66090260 40.98301010 C 27.24461598 27.50312826 40.50523980 C 29.18779474 27.69462045 39.36849173 C 26.50039994 27.69517693 37.06769436 H 32.20649598 27.62210300 37.85176215 H 32.51167068 25.71969649 39.40823342 H 30.68176277 25.04203920 40.95243535 H 28.27824416 24.81087043 42.36267225 H 25.96705389 25.09181771 43.23896213 H 24.49339805 26.87789087 42.36204230 H 25.27767957 28.43178145 40.59253316 H 27.24307929 26.97322911 37.40710755 C 27.36037798 29.34797947 38.80212663 C 26.41421684 28.94663483 37.68426920 C 25.44826104 29.85170559 37.23319518 H 30.08544236 28.89993118 37.79127504 H 28.19697883 29.93360705 38.39353050 H 26.83932456 30.01650995 39.50473886 H 25.36190071 30.83188363 37.70651219 NAME = C20H18O7(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H18O7/c1-7-6-10(26-9(3)21)17-12-11(7)18-14(20(4,5)8(2)25-18)15(22)13(12)16(23)19(24)27-17/h6,8,22H,1-5H3/t8-/m0/s1 # SMILES : CC(=O)Oc1cc(C)c2c3c1OC(=O)C(=O)c3c(c1c2O[C@H](C1(C)C)C)O # Smarts: Unknown # Reference code: FOLVOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.71095781 23.85441807 15.86901108 C 9.95638967 23.77924961 15.25556330 O 6.25285757 23.99941207 17.54948845 C 7.47867002 23.85362568 15.00471727 H 10.02879589 23.71941371 14.17026906 H 4.29951720 22.27373257 17.50340057 H 6.82663146 22.99884177 15.22724381 H 7.76218342 23.80369313 13.94716116 H 6.87181221 24.75558643 15.15722016 C 11.12096816 23.99784970 20.19510746 C 9.89399555 23.98452083 19.47099710 C 9.88664276 23.91756804 18.04663146 C 8.66677618 24.05506140 20.19614055 C 7.46467919 24.03544564 19.47894400 C 7.48733384 23.98021706 18.09124799 C 4.71249200 22.41533150 18.50976072 C 5.26850135 23.82297170 18.63732883 C 6.03134775 24.18887455 19.95578896 O 11.18371986 24.06933594 21.44919668 O 8.68361891 24.15014790 21.52095167 C 5.67105475 23.29306657 21.15016394 C 5.76859750 25.66777090 20.31650028 H 3.90577678 22.24693016 19.23411631 H 5.49078001 21.65848852 18.67340164 H 4.47985549 24.55954465 18.43115837 H 5.98028546 26.32778599 19.46433556 H 4.71921916 25.81120919 20.61264580 H 6.40521711 25.97865909 21.15426117 H 5.92105578 22.24083065 20.96952982 H 6.22588680 23.61580570 22.03787449 H 4.59846621 23.36182173 21.37886542 H 9.69052152 24.13670495 21.76843195 C 11.14634885 23.76942238 15.98756901 C 11.11716164 23.84801759 17.37455802 O 12.35694619 23.75355966 15.31375503 O 12.70552080 21.57060277 15.90005665 C 13.11964006 22.58750615 15.40733443 C 14.47979207 22.82648320 14.82229983 H 14.95619925 21.86821380 14.59983890 H 15.08614659 23.36242570 15.56632060 H 14.42365975 23.45319989 13.92550024 O 12.31685595 23.85878263 18.03292385 C 12.42240288 23.93002353 19.41847420 O 13.51891318 23.93984192 19.91062873 NAME = C18H15IO2S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H15IO2S/c1-12(16-11-22-17-5-3-2-4-15(16)17)10-21-18(20)13-6-8-14(19)9-7-13/h2-9,11-12H,10H2,1H3/t12-/m0/s1 # SMILES : Ic1ccc(cc1)C(=O)OC[C@@H](c1csc2c1cccc2)C # Smarts: Unknown # Reference code: LISWAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.51842806 15.69542298 18.35743302 C 17.62206654 14.64887637 18.35397437 H 17.89471462 14.01507788 17.51044360 H 15.66348248 13.78147957 18.54532318 O 13.29632079 15.71351314 18.38839144 C 12.59922224 16.49890770 17.52683223 O 11.41758080 16.76024154 17.65997479 C 13.46277225 16.99518135 16.41997506 C 14.85283507 16.81449160 16.41666139 H 15.33652662 16.28950255 17.23761831 C 15.62577687 17.31346827 15.37091468 H 16.70532550 17.17479752 15.37858493 C 16.95857765 16.27763180 20.49715961 C 18.21918580 16.42002729 19.90662652 C 18.54227196 15.60025582 18.83209770 C 16.37072006 14.51126864 18.93866101 C 16.01002044 15.32918619 20.02786809 C 14.77689739 15.37108545 20.77639242 C 14.82947882 16.31388060 21.76758056 H 14.05296771 16.56567783 22.48390927 C 13.56853274 14.51714585 20.45932962 H 13.92211299 13.63968810 19.89515976 C 12.83414320 14.00555997 21.70616969 H 13.52247565 13.45968633 22.36236591 H 12.01567775 13.32797482 21.42815204 H 12.39574582 14.82809922 22.28839241 C 12.58181397 15.26762922 19.55890115 H 11.74773892 14.61947999 19.25156312 H 12.15953592 16.14239722 20.07565027 I 16.16345723 18.74684281 12.73594199 C 15.00030408 17.99266201 14.32279755 C 13.61556250 18.18338146 14.31080837 H 13.13717775 18.71571063 13.49093756 C 12.85395483 17.68556051 15.36403886 S 16.32452303 17.18091395 21.83922722 H 18.93018044 17.15681742 20.27919910 NAME = C15H17BrN2O4S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H17BrN2O4S/c1-10-6-8-15(9-7-10)13(19)18(14(20)17-15)23(21,22)12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H,17,20)/t10-,15+ # SMILES : C[C@@H]1CC[C@@]2(CC1)NC(=O)N(C2=O)S(=O)(=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: FOWSUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.45195045 34.32836024 23.98248321 C 32.32007453 33.89504331 24.67604481 H 32.03051962 32.84646695 24.65725144 C 31.56625534 34.82209883 25.39184616 H 30.68415114 34.51582814 25.95163522 S 31.02714093 37.33841014 26.33148522 N 31.84238399 37.24701827 27.86790303 N 32.33723343 36.55302614 29.93574291 O 29.69524064 36.84562136 26.55336626 O 31.28096515 38.66605311 25.84073988 O 33.61018382 38.76657760 27.54463308 O 30.79605304 35.29681162 28.74030498 C 32.98515345 37.98788494 28.22726270 C 33.32229694 37.59899005 29.67729100 C 31.55550169 36.23227986 28.86271528 C 34.77230068 37.07850541 29.75737210 C 31.96151809 36.16180894 25.39161721 C 33.09559939 36.59561944 24.70070017 H 33.37906350 37.64664981 24.72672309 C 33.84872092 35.66722745 23.98598197 H 34.73319598 35.98101897 23.43552637 H 32.42326929 35.87645919 30.68457172 C 33.57665106 38.53029653 32.03447880 H 32.90422165 37.78045559 32.48783901 H 33.46181766 39.44029335 32.64207067 C 33.13622051 38.82461889 30.59829784 H 32.08329060 39.13778126 30.56681167 H 33.73367347 39.64803974 30.17866645 H 35.41840879 37.84589568 29.30608253 H 34.86760834 36.17444067 29.13821850 C 35.20745938 36.80340295 31.19977494 H 34.63730951 35.95312709 31.61716964 H 36.25946273 36.48115720 31.20456335 C 35.02498206 38.02472092 32.11352564 H 35.67869958 38.82780169 31.72601592 C 35.44325911 37.72256032 33.55291276 H 36.48897295 37.38887816 33.60516809 H 35.34291511 38.60987701 34.19313738 H 34.81853089 36.92755905 33.98771390 NAME = C11H12N2S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 # SMILES : C1S[C]2N(C1)C[C@@H]([N]2)c1ccccc1 # Smarts: Unknown # Reference code: SAWJIJ10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 46.86477177 39.42803896 37.19397928 C 47.34852521 41.14007250 36.72462817 C 47.93501348 41.76728980 37.99327116 N 47.11639919 41.24280615 39.07272278 C 47.48353131 41.32934248 40.48763552 C 46.71194372 40.09857857 41.06745411 N 46.55302494 39.17601132 39.92104535 C 46.79680600 39.89177472 38.88580724 C 47.40695017 39.48384363 42.25921872 C 47.24508998 40.04881537 43.53053652 H 48.07570751 41.09219006 35.90762043 H 46.45605151 41.68044358 36.38575093 H 47.87469986 42.86367479 37.95056549 H 47.17864210 42.28150152 40.93834661 H 45.70320428 40.42425088 41.38190205 C 47.92853486 39.53206855 44.63138516 H 46.57143107 40.89849441 43.66068190 H 47.79159654 39.98125072 45.61532962 C 48.93408973 37.85897720 43.21190987 H 49.58553545 36.99390691 43.08456160 H 48.35879763 37.93035289 41.12407871 C 48.77698474 38.43416337 44.47425959 H 49.30651376 38.02401137 45.33423622 H 48.99917547 41.48123649 38.11731588 H 48.57554017 41.20200897 40.62072311 NAME = C12H14N2O3(3):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H14N2O3/c1-17-12(16)10-7-9(11(15)14-10)13-8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,14,15)/t9-,10-/m0/s1 # SMILES : COC(=O)[C@@H]1C[C@@H](C(=O)N1)Nc1ccccc1 # Smarts: Unknown # Reference code: LIZDAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.77843197 42.50357966 38.31632226 C 37.64207632 43.88527586 38.24499688 C 36.38785595 44.46610790 38.52226759 H 35.54304650 43.81736139 38.76006624 C 37.29501860 46.68939759 38.18907700 H 37.16157504 47.76995981 38.16849172 C 36.22165452 45.84516103 38.49368213 H 35.23961017 46.26706835 38.70918199 H 36.90896384 41.97802842 38.22442636 O 42.58918179 40.20834440 39.49936321 C 41.50993948 39.50850192 39.08855713 N 39.57081873 39.57304378 37.58786810 O 41.20483314 38.40421523 39.48725320 C 40.74319144 40.29698791 38.03763714 H 41.44305827 40.48853722 37.20341441 C 38.44821817 40.33661662 37.47331891 C 43.40429947 39.55704921 40.50020878 H 44.21763477 40.25614111 40.71004825 H 43.79752184 38.60846048 40.11552362 H 42.81671567 39.36336663 41.40548335 H 39.53664257 38.55884919 37.58307442 C 38.71847888 44.73805347 37.93829833 H 39.70397729 44.32748393 37.72394130 C 38.53748692 46.12183921 37.91164290 H 39.38723065 46.76120945 37.67021407 C 38.87639769 41.80016822 37.71210741 H 39.13681342 42.22827891 36.72031813 C 40.15704807 41.63705303 38.55235834 H 39.87142939 41.54651762 39.60963770 H 40.87427663 42.45797559 38.45661279 NAME = C17H12BrNO:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C17H12BrNO/c18-14-6-3-5-13(10-14)17(20)11-15-9-8-12-4-1-2-7-16(12)19-15/h1-11,19H/b15-11- # SMILES : Brc1cccc(c1)C(=O)/C=C\1/C=C[C]2C(=C[CH]C=C2)N1 # Smarts: Unknown # Reference code: LOBHOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.09995375 45.53310199 46.12681213 C 43.85332844 47.69382176 46.22207272 C 42.96974068 47.82630413 45.13321816 C 42.48615195 49.07036388 44.76032534 C 44.24318796 48.86155996 46.93515477 H 41.80311018 49.16301799 43.91722840 H 42.67147130 46.93030834 44.58716392 C 42.87970216 50.21630525 45.47455751 C 43.74803722 50.12124347 46.55071149 H 42.49828606 51.19374070 45.18019851 H 44.05402282 51.00843439 47.10493958 C 45.62832621 47.55373855 48.43313892 C 45.24046186 46.36836742 47.72272749 N 45.10168071 48.73733171 47.99427866 H 45.64779772 45.41593152 48.05745485 H 45.43985027 49.54188937 48.59000872 C 47.78262897 48.69278059 51.38761529 C 48.60054758 47.58924460 51.67239452 C 46.49723481 47.55662647 49.52946042 C 46.84889549 48.75479054 50.21373183 H 48.59450847 46.71620505 51.02213995 H 46.87747399 46.59625067 49.86370193 C 49.50343415 48.72145717 53.61623446 C 49.45295003 47.60887291 52.77457531 H 50.09256986 46.75147545 52.98406450 H 50.16500605 48.74063378 54.48007496 C 47.84032475 49.81831932 52.22376519 C 48.68912519 49.81538096 53.32285229 O 46.38907736 49.88986738 49.88197922 Br 48.74783110 51.34734533 54.46265552 H 47.21397322 50.67544717 51.98567903 NAME = C10H7N3O:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C10H7N3O/c11-6-8-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-5H,12H2 # SMILES : N#Cc1nc(oc1N)c1ccccc1 # Smarts: Unknown # Reference code: SAWPIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.05208207 30.84424249 27.91652072 C 42.43460202 30.45801811 29.52455177 H 41.66577592 30.52244710 30.29422218 C 41.39645594 31.09333850 24.10316335 N 40.22123227 31.39910333 23.49165503 O 41.39997895 30.97780111 25.45082959 H 39.36977186 31.11872861 23.96523557 H 40.20625831 31.28954562 22.48361541 C 43.06928427 30.55848060 27.18688578 C 43.75947357 30.19727878 29.87913839 H 44.02813795 30.05677347 30.92576860 C 44.74031998 30.11778785 28.88550448 H 45.77615074 29.91497955 29.15667547 C 44.40347486 30.29604934 27.54859578 H 45.15918569 30.23590523 26.76699491 C 42.74384131 30.74051340 25.78538380 C 42.69581428 30.92988203 23.65197021 C 43.11125885 30.96624716 22.30603799 N 43.52387394 30.71144391 24.74853054 N 43.37686065 31.00536124 21.16975887 NAME = C16H11F5O3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H11F5O3/c1-24-14(23)13-11(15(17,18)16(19,20)21)7-10(8-12(13)22)9-5-3-2-4-6-9/h2-8,22H,1H3 # SMILES : COC(=O)c1c(O)cc(cc1C(C(F)(F)F)(F)F)c1ccccc1 # Smarts: Unknown # Reference code: LOGJUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.53768437 34.40591969 20.35954579 O 36.38625752 32.56049088 24.20614567 O 35.44812678 31.26033837 22.59568340 O 36.44271417 33.77249135 21.08831449 C 37.62523703 32.06138044 22.20343351 C 37.57800631 33.01730083 21.17361616 C 36.44392056 31.99413643 23.13698086 C 34.25437930 31.16964591 23.40379159 H 34.48019744 30.69084109 24.36442452 H 33.55756054 30.56026585 22.82260569 H 33.83950641 32.16823025 23.58677367 F 39.60133967 29.13019107 22.91228892 F 39.79527358 29.71922402 25.58411734 C 38.65252808 33.18807059 20.30221404 H 38.59892799 33.96177960 19.53345241 C 39.80684025 32.40531091 20.42318810 C 40.94671923 32.58227026 19.49643599 C 40.73582102 32.82114576 18.12831415 H 39.71830543 32.84548045 17.73703053 C 41.81204736 32.98757486 17.25867878 H 41.62772009 33.16028444 16.19836641 C 43.12080033 32.92054060 17.73987984 H 43.96237734 33.05110349 17.06004744 C 43.34425678 32.68367697 19.09744487 H 44.36228636 32.63780425 19.48398800 C 42.26862868 32.51514410 19.96719600 F 39.18167021 31.78402646 25.21503725 F 41.01531657 31.00937806 24.30827819 C 39.85498896 31.44816311 21.44396113 H 40.72455160 30.80163211 21.53325480 C 38.78297247 31.27845254 22.32358122 C 38.93356519 30.22617585 23.40325037 C 39.74564691 30.69957220 24.66090388 H 42.45260344 32.35538272 21.02977055 NAME = C8H18NO4P:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C8H18NO4P/c1-7(9-10)6-8(2,3)14(11,12-4)13-5/h10H,6H2,1-5H3/b9-7+ # SMILES : COP(=O)(C(C/C(=N/O)/C)(C)C)OC # Smarts: Unknown # Reference code: LOHFIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.69397832 22.67583824 25.17083981 C 32.87941528 23.85770255 25.29748405 H 33.50527415 24.75784735 25.32943697 H 32.30493407 23.76830453 26.22726672 H 32.18704459 23.91103069 24.44634689 H 35.31594338 20.00624828 23.83894236 O 35.71601691 22.99759666 18.67182096 N 35.72105038 23.37358907 20.03860654 C 34.82325503 22.73657262 20.70756305 C 33.87017503 21.75623814 20.08538057 H 36.40479875 23.57766977 18.31063668 H 34.39910781 20.85656921 19.73766880 H 33.40242068 22.19990396 19.19561986 P 35.27373466 22.79630382 24.81455602 O 35.81803079 24.16375666 25.00132959 O 35.91157637 21.64231814 25.73792114 C 35.47681198 22.06648465 23.13256589 C 34.76028619 23.07618532 22.17575291 C 36.03864742 21.88141584 27.15382143 C 34.86245701 20.65637698 23.08144241 C 36.98507051 22.01044311 22.82647436 H 35.21616158 24.06445543 22.31761982 H 33.69960751 23.15124857 22.46270943 H 36.63292551 21.05415996 27.55448427 H 35.04877891 21.88802569 27.63113783 H 36.54965815 22.83460571 27.34136242 H 35.04858313 20.19899518 22.10040544 H 33.77876719 20.67372271 23.25454983 H 37.14281033 21.64289280 21.80362516 H 37.49998030 21.33258255 23.51854054 H 37.44696499 23.00250552 22.90075921 NAME = C24H20N2(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C24H20N2/c1-2-10-22(18-26-16-14-20-8-4-6-12-24(20)26)21(9-1)17-25-15-13-19-7-3-5-11-23(19)25/h1-16H,17-18H2 # SMILES : c1ccc(c(c1)Cn1ccc2c1cccc2)Cn1ccc2c1cccc2 # Smarts: Unknown # Reference code: OFOKUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.27268678 22.40424395 15.19445763 H 7.87178910 23.56301020 16.35948499 H 8.65992796 22.43128822 14.29357740 H 8.68047468 24.10396701 19.22778628 C 12.98342329 17.80520544 22.69231551 C 13.16045641 17.51778856 21.32427093 C 13.87762565 18.37248808 20.49280767 H 12.41859975 17.10987507 23.31272302 H 12.73116803 16.60678904 20.90838395 H 14.01644976 18.12934900 19.43940758 C 10.50897227 21.72752245 15.16384534 H 10.83335863 21.24730656 14.24100560 N 11.45818242 22.39464328 18.69845150 N 15.14054924 20.56149132 20.49124780 C 10.62865106 23.14003207 19.51806833 C 15.43073280 21.49591873 21.47058990 C 9.50417455 23.52330886 18.82795428 C 14.90126565 21.09479205 22.67311772 C 9.62908505 22.99713512 17.50162119 C 14.24216125 19.84404790 22.44545633 C 13.51762310 18.95601205 23.25826819 C 11.32645161 21.66686607 16.28784350 C 10.87092249 22.29703404 17.45031163 C 14.41285356 19.53291017 21.06287968 C 12.75104058 21.86291883 19.06970151 C 15.49213631 20.68744000 19.08193869 C 13.93605860 22.63129433 18.50533918 C 15.23023902 22.06885250 18.52389665 C 16.30505022 22.80591940 18.01696928 C 16.12138646 24.08273603 17.48718905 C 14.84303195 24.63579543 17.46818074 C 13.76293481 23.91178917 17.97369940 H 10.91769355 23.32774487 20.54706094 H 15.98794666 22.39079432 21.21553821 H 14.97780550 21.63307293 23.61129111 H 13.37693416 19.17077582 24.31794815 H 12.28905371 21.15714410 16.25263872 H 12.79987831 21.84972531 20.16812837 H 12.79664199 20.80710994 18.75861957 H 16.55198377 20.42884043 18.93214817 H 14.90559293 19.93450142 18.53599631 H 17.30335167 22.36530010 18.03937303 H 16.97179978 24.63931205 17.09439434 H 14.68011863 25.63189027 17.05735037 H 12.76361230 24.34468610 17.94575834 NAME = C14H15IO4S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H15IO4S/c1-8(2)18-13(16)7-12-14(20(3)17)10-6-9(15)4-5-11(10)19-12/h4-6,8H,7H2,1-3H3/t20-/m0/s1 # SMILES : CC(OC(=O)Cc1oc2c(c1[S@@](=O)C)cc(cc2)I)C # Smarts: Unknown # Reference code: LOHYAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 26.62907672 29.29628757 15.51115828 O 27.78593080 29.54639326 19.31560686 O 28.14151155 32.41973662 17.00550523 O 25.85354613 28.08350560 15.09898611 C 26.81000304 29.26821493 17.28870260 C 25.87769093 28.80932909 18.29061290 C 24.59136107 28.25020549 18.27717606 H 24.07823252 28.05358324 17.33907532 C 24.02288430 27.93792049 19.50887069 C 26.53547621 29.01056371 19.51794101 C 27.93193672 29.68042939 17.95137511 C 29.20349737 30.28375140 17.48722978 C 29.13115495 31.80689852 17.35074977 C 25.49655534 30.72651489 15.45515146 H 24.59228645 30.50442293 16.03303431 H 26.03225483 31.59250690 15.86265732 H 25.24855294 30.87901882 14.39837241 C 24.69114373 28.15177903 20.72826410 H 24.20551113 27.88847124 21.66541392 C 25.97640997 28.69381343 20.74676510 H 26.51109028 28.85914713 21.68039695 C 30.45163948 33.81334080 17.47403479 H 29.74201009 34.11076627 16.68984760 C 30.07638107 34.47673242 18.79081004 H 29.03800016 34.25266333 19.06294408 H 30.17526510 35.56679722 18.70064727 O 30.33213070 32.35291167 17.62405113 H 30.03010851 30.00954124 18.15310050 H 29.43864753 29.89568583 16.48331843 H 30.73764780 34.13763895 19.59965350 C 31.88255027 34.07281942 17.03782128 H 32.59520085 33.73174313 17.80080010 H 32.10722321 33.55679847 16.09620294 H 32.03510079 35.14901510 16.88334288 NAME = C15H17IO4S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H17IO4S/c1-8(2)19-13(17)7-12-15(21(4)18)11-6-10(16)5-9(3)14(11)20-12/h5-6,8H,7H2,1-4H3/t21-/m1/s1 # SMILES : CC(OC(=O)Cc1oc2c(c1[S@](=O)C)cc(cc2C)I)C # Smarts: Unknown # Reference code: LOJCAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.90836989 40.91651715 30.73720705 C 28.21444280 40.29961363 33.22192231 C 28.19932511 39.20403487 34.16223231 C 28.17466924 39.09058137 35.56039641 H 28.18501687 39.97198188 36.19626365 C 28.16576902 37.80035419 36.07850256 C 28.19158707 36.65294396 35.26535245 H 28.18545356 35.66663649 35.72716382 C 28.23166552 36.74419928 33.86990370 C 28.23181717 38.04479118 33.36920911 C 28.27341793 39.74981402 31.97226602 C 28.27033337 40.34533256 30.61496238 H 28.84461041 39.72556521 29.91638667 C 26.86049707 40.57602649 30.06516323 C 24.75712079 39.35267321 28.02580460 H 25.30266915 38.54849718 27.51372540 H 24.52171805 39.02892475 29.04670581 H 23.80948158 39.51650462 27.49542314 C 28.27119426 35.54028555 32.97477898 H 29.17825670 35.53699422 32.35376949 H 28.25415663 34.61534323 33.56217364 H 27.41390242 35.52780961 32.28689964 I 28.12061756 37.53911126 38.17385405 S 28.19269797 42.05756983 33.53980143 O 26.84708087 40.38944357 28.73042130 O 28.99596149 42.32368417 34.77517685 H 28.74985041 41.33618801 30.65856426 C 25.57323093 40.63679893 28.03418896 H 25.04448407 41.41209280 28.60549390 C 25.94463825 41.14013628 26.65075917 H 26.54823490 42.05402354 26.71280641 H 26.51494056 40.38294652 26.09600556 H 25.03447881 41.36889970 26.08100517 C 26.42705561 42.14950913 33.99344967 H 26.23276148 43.19577568 34.25638075 H 25.84119347 41.84912842 33.11621189 H 26.23149464 41.49571676 34.85092669 NAME = C16H13N3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H13N3/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12/h1-4,7-10H,5-6H2,(H,18,19) # SMILES : n1ccc(cc1)c1n[nH]c2c1CCc1c2cccc1 # Smarts: Unknown # Reference code: LOJGEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.90930826 33.64921585 34.85330817 C 28.01812479 30.97826587 36.71087313 H 27.51856797 30.00697533 36.75723996 N 27.61836144 31.79800097 35.72947413 C 29.23497350 33.40314107 36.53599027 H 29.69595437 34.38389107 36.43180178 C 29.64485975 32.54286280 37.56736949 C 29.01081762 31.29319826 37.63804573 H 29.29783564 30.55680244 38.38684660 C 30.28443885 31.53683524 40.77480659 H 30.70705762 30.52695970 40.62781112 H 29.20680023 31.45518134 40.57939123 C 30.50977230 31.99499305 42.22778516 H 29.86394294 32.87168433 42.41420541 H 30.18444663 31.21561496 42.93002856 N 32.39918725 34.02396940 39.20564982 H 33.15104678 34.69997624 39.15721394 N 31.59079668 33.88460387 38.14308126 C 31.93648391 32.39653718 42.53306896 C 32.05164888 33.22685810 40.25498992 C 32.69413929 33.07475409 41.54676900 C 30.93563046 32.50885651 39.83965618 C 30.69175037 32.94520035 38.51009864 C 33.99267070 33.51372635 41.84206039 H 34.58983986 34.01252001 41.07712223 C 32.51088566 32.17547454 43.78490522 H 31.93506043 31.65080721 44.54919874 C 33.80280898 32.62082279 44.07617850 H 34.23190228 32.43771646 45.06094066 C 34.54259870 33.29456480 43.10353430 H 35.55294074 33.63871797 43.32269198 NAME = C22H20N2O4(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H20N2O4/c25-21(23-17-19-11-5-3-6-12-19)27-15-9-1-2-10-16-28-22(26)24-18-20-13-7-4-8-14-20/h3-8,11-14H,15-18H2,(H,23,25)(H,24,26) # SMILES : O=C(NCc1ccccc1)OCC#CC#CCOC(=O)NCc1ccccc1 # Smarts: Unknown # Reference code: FUPFUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.72375364 54.34933627 38.69715964 C 52.23673823 53.63383293 37.45429074 C 50.87021907 53.55016262 37.16902947 H 53.41828690 53.71532565 39.26343479 H 51.87263559 54.58029118 39.35366273 H 50.14946271 53.99267056 37.85955831 C 51.33750723 52.33498249 35.13276721 C 50.41983134 52.90396517 36.01525617 H 52.95632641 56.34849134 37.96282578 H 49.35141023 52.84616584 35.80687409 O 55.56271611 54.77359514 38.81831583 C 56.62445133 57.13209014 38.04973636 C 54.80370006 55.64739112 38.43389982 H 57.15796032 56.16948226 38.07401196 H 56.89397569 57.67112322 37.13068822 O 55.20348592 56.87611539 37.94790857 C 57.23044699 58.58538813 40.20602515 C 56.95345265 57.92017764 39.22045138 C 53.15223300 53.05610970 36.56243526 C 52.70538987 52.41241062 35.41013854 H 54.22002550 53.10940301 36.77980910 H 53.42629742 51.96294171 34.72702513 H 50.98980677 51.82940685 34.23199410 O 58.60264373 59.92825484 44.51392934 O 58.83155163 61.82027229 45.79445254 N 59.37233283 59.72771898 46.59974015 C 57.54126432 59.31945396 41.30243314 C 57.82379467 59.97573124 42.29191444 C 58.14809286 60.78939320 43.44097316 C 58.92493908 60.60993877 45.66372259 C 59.65152788 60.13139815 47.97132719 C 58.55461748 59.75584055 48.94569042 C 57.29553596 60.36906830 48.86916268 C 56.28087415 60.01124625 49.75466851 C 56.50959277 59.03670799 50.73038586 C 57.75916329 58.42356224 50.81566773 C 58.77440346 58.78293206 49.92590101 H 59.26957053 58.74181879 46.38703121 H 58.93636945 61.51927867 43.19653967 H 57.27057671 61.36439145 43.77731017 H 59.79091572 61.22002477 47.94444616 H 60.60323133 59.68117129 48.28854310 H 57.11619964 61.13420201 48.11238294 H 55.30774626 60.49806679 49.68818444 H 55.71513060 58.75913178 51.42297551 H 57.94574292 57.66357890 51.57454186 H 59.75247308 58.30271599 49.99588598 NAME = C13H17NO2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H17NO2S/c1-3-10-12(8(2)15)13(16)14-9-6-4-5-7-11(9)17-10/h4-8,10,12,15H,3H2,1-2H3,(H,14,16)/t8-,10-,12+/m1/s1 # SMILES : CC[C@H]1Sc2ccccc2NC(=O)[C@H]1[C@H](O)C # Smarts: Unknown # Reference code: LOJPAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.92389344 23.44845750 20.14195449 C 15.97306738 23.25895097 22.01395499 H 15.96632141 22.16966717 22.00686402 C 16.55927438 23.91319091 23.10735549 S 17.01006753 22.94284946 24.51482637 C 16.59023612 25.32576497 23.11865167 C 16.00471027 26.04008133 22.06624307 H 16.03967629 27.13015064 22.08380196 C 15.39424739 25.37318350 21.00707173 H 14.94126653 25.94619233 20.19874256 N 17.16739953 26.03600889 24.18790417 H 16.71684367 26.89789492 24.48672115 C 18.81529871 23.29464156 24.79815672 H 19.35804647 22.52232944 24.23273012 H 21.56720075 23.01672941 24.12449513 H 21.41201771 23.98971552 22.63859890 C 19.08966239 23.10632767 26.29465148 H 18.54705486 23.87675153 26.86235081 H 20.16063528 23.29222360 26.46729260 C 18.73991637 21.71294122 26.82004292 H 19.02068374 21.61731814 27.87679177 H 17.66391044 21.50448655 26.74638494 H 19.27041021 20.92911043 26.26025622 C 18.37827684 25.80783741 24.79690191 C 19.22528861 24.66873212 24.23093219 H 19.05199664 24.64172003 23.14262689 C 20.72769690 25.00707365 24.42805009 C 21.64664096 24.03032770 23.71155762 H 22.68592422 24.36287449 23.82052141 O 21.00586920 26.30749959 23.89878141 H 20.55958702 26.93391444 24.49614355 H 20.95314374 25.00575707 25.50706260 O 18.76619199 26.55025621 25.70083850 NAME = C8H8N6O10:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C8H8N6O10/c15-5(9-1-7(2-9,11(17)18)12(19)20)6(16)10-3-8(4-10,13(21)22)14(23)24/h1-4H2 # SMILES : O=C(C(=O)N1CC(C1)(N(=O)=O)N(=O)=O)N1CC(C1)(N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: LOLJAX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.92758292 37.40811289 35.22388707 H 23.97965277 37.38508366 37.01669060 C 22.55343621 38.88423886 36.15174150 N 21.61449790 38.77702100 34.95079377 O 20.82891302 37.78508953 37.29280278 N 21.69192955 38.64495451 37.39723373 O 21.79268450 37.86362778 34.15924230 O 26.25921167 40.81467568 36.14110610 N 24.59876994 39.27054685 36.13075294 C 25.89981218 39.63629067 36.13637149 C 23.42926873 40.15175427 36.15105639 H 23.31826559 40.78759143 35.26258069 H 23.33322312 40.75444639 37.06310070 O 20.76661587 39.65966400 34.88891493 O 21.98881089 39.27853764 38.40054118 O 26.52318906 37.28132610 36.14112630 N 28.18363021 38.82545424 36.13074035 C 26.88258788 38.45971100 36.13636064 C 29.35312992 37.94424442 36.15105489 H 29.46413388 37.30840333 35.26258192 H 29.44916994 37.34155642 37.06310228 O 32.01576881 38.43632084 34.88889543 O 30.79355158 38.81748954 38.40054735 C 28.95131019 40.08156019 36.13140905 H 28.85482122 40.68789070 35.22388458 H 28.80275027 40.71091180 37.01668910 C 30.22896476 39.21175837 36.15173824 N 31.16789930 39.31897623 34.95078745 O 31.95351740 40.31087661 37.29279906 N 31.09046526 39.45104857 37.39723439 O 30.98974423 40.23239704 34.15926192 NAME = C13H10Cl2O:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H10Cl2O/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8H,1H3 # SMILES : COc1ccc(cc1)c1cc(Cl)ccc1Cl # Smarts: Unknown # Reference code: MEMXIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.92049770 27.33740508 18.50549628 H 32.38994516 27.70458943 19.43196526 H 31.37489255 26.41317009 18.71912571 H 32.70154378 27.13394456 17.75584466 C 32.35170857 33.52421419 16.48454819 C 33.32149876 33.88052526 15.52732099 C 33.57564886 35.21586023 15.21079952 H 34.32787802 35.45164256 14.46034268 C 32.86562606 36.23758658 15.83453752 H 33.06103699 37.27952737 15.58972051 C 31.89461743 35.90059568 16.77628457 Cl 34.21146553 32.66353197 14.65151006 C 32.03300505 32.12779668 16.86461536 C 30.70917851 31.65971116 16.78906303 H 29.92969536 32.31723495 16.40306605 C 31.64192910 34.57081633 17.09831963 H 30.89584593 34.33055073 17.85377380 Cl 30.99222056 37.15999182 17.57218033 C 30.37896918 30.36808468 17.17364120 H 29.35513563 30.00337078 17.10204589 C 31.37086081 29.50347976 17.65850286 C 32.69421789 29.95482033 17.75016200 H 33.48294680 29.31061874 18.13224612 C 33.01127335 31.25313776 17.35128845 H 34.04290914 31.59208747 17.43741572 NAME = C14H18N2O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18N2O/c1-10-5-6-12-11(9-10)13(17)16-14(15-12)7-3-2-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3,(H,16,17) # SMILES : Cc1ccc2c(c1)C(=O)NC1(N2)CCCCC1 # Smarts: Unknown # Reference code: LOSJAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.83116724 23.82443917 16.83037770 H 13.07783917 25.00818858 18.87324939 N 14.43212551 20.70709068 20.02528975 N 15.84752893 22.50111825 20.51542990 H 12.78701420 18.86528906 21.09378076 C 14.82846919 22.04120762 19.56917218 C 15.45254418 21.91922308 18.16867013 H 16.33537008 21.26930925 18.23799189 H 14.72089822 21.40365343 17.52409884 C 15.79813728 23.27642609 17.54268631 H 16.18171272 23.11766083 16.52463698 C 13.61444093 23.01121724 19.51702223 H 13.20218426 23.12128871 20.53004361 H 16.48545503 23.22986685 20.21185161 H 13.80024505 20.23232315 19.38735069 O 16.46607173 23.02443623 22.64603321 C 14.14171421 20.53077207 21.37091007 C 13.27898342 19.51637698 21.81878529 C 13.05081771 19.34280379 23.17777841 H 12.37192125 18.55058231 23.49978123 C 13.66284423 20.15989974 24.14649306 C 14.52433665 21.15613341 23.69226913 H 15.04510380 21.81162572 24.39160025 C 14.77152326 21.35153492 22.32930556 C 15.74877608 22.37351615 21.88594696 C 13.39391811 19.95443199 25.61425003 H 13.97455944 20.65602753 26.22526613 H 13.65700225 18.93551277 25.93397285 H 12.33067002 20.10317062 25.85462929 H 16.62817766 23.74902527 18.09582893 C 14.59257078 24.22311267 17.52263261 H 14.88863566 25.20481558 17.12547568 C 13.97494985 24.37400337 18.91733475 H 14.68086396 24.89585432 19.58438368 NAME = C15H17N3O:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H17N3O/c1-11(12-5-3-2-4-6-12)18-14-9-13(19-18)10-17-8-7-16-15(14)17/h2-8,11,13-14H,9-10H2,1H3/t11-,13+,14-/m1/s1 # SMILES : C[C@@H](N1O[C@H]2C[C@@H]1c1nccn1C2)c1ccccc1 # Smarts: Unknown # Reference code: LOYDAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.85515934 20.91350934 22.54881729 H 17.12554087 20.42626597 23.20823078 H 17.76532514 20.45816799 21.55537412 C 17.11122189 22.74532669 24.85568135 N 17.99176448 23.07570950 23.70895097 O 17.76980030 24.53374021 23.52053069 C 16.74107122 24.96634330 24.43070695 H 16.18748221 25.76775434 23.92292916 C 15.91929575 23.71032836 24.70344570 H 15.28206978 23.45553674 23.84835448 C 17.62461089 22.42813466 22.43138864 H 16.56334532 22.61386665 22.17146066 C 18.47705976 23.00169990 21.31311914 C 17.89702352 23.29761286 20.07651812 H 16.82125477 23.16592717 19.94406688 C 18.67545817 23.76383665 19.01548934 H 18.20692588 23.99263664 18.05799690 C 17.37597592 25.51279822 25.71922404 H 16.62179320 26.04767741 26.31919638 H 18.17529890 26.21808661 25.45252340 N 17.92709522 24.40490530 26.49260469 C 18.61347696 24.43290642 27.68756796 H 18.84648623 25.36133265 28.19536837 N 18.37752056 22.28066475 27.01244162 C 17.81566158 23.08694166 26.12950887 H 15.30179345 23.77242012 25.60656966 H 18.86295651 20.70936137 22.93266256 C 20.04837053 23.94441043 19.18503958 H 20.65915947 24.31254036 18.36063623 C 20.63403226 23.65737269 20.42054835 H 21.70510790 23.80374105 20.56279057 C 19.85511336 23.18807972 21.47696666 H 20.30643260 22.98156567 22.44713965 C 18.87850955 23.11442915 27.98751925 H 19.40169612 22.72229706 28.85331003 NAME = C24H19N5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C24H19N5/c1-3-9-19(10-4-1)21-14-17-28(26-21)24(23-13-7-8-16-25-23)29-18-15-22(27-29)20-11-5-2-6-12-20/h1-18,24H # SMILES : c1ccc(cc1)c1ccn(n1)C(n1ccc(n1)c1ccccc1)c1ccccn1 # Smarts: Unknown # Reference code: FUXYAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 43.03616615 55.09784691 45.72546644 N 41.85044838 54.86670682 46.31785131 C 42.10478363 53.73716750 41.25815795 H 42.15906126 52.91494667 40.54085318 C 41.40880778 54.90769432 40.94764084 H 40.91314605 55.01335585 39.98344084 C 42.68287822 54.52541692 43.32920394 C 43.43392225 54.22306518 44.62217494 H 43.19580308 53.19751155 44.93004740 C 38.43438943 54.94581052 48.85970772 H 37.72287784 54.11975153 48.85015498 C 39.56859518 54.88551898 48.05492913 H 39.75069721 54.02137493 47.41791751 C 41.35924638 55.92043789 41.90250938 H 40.81940293 56.84641824 41.70570623 C 42.00686952 55.72948223 43.12276761 H 41.97818731 56.49192961 43.89940034 C 41.69463789 55.87165982 47.20001292 C 40.50145097 55.93722288 48.05175151 C 40.26209551 57.04668785 48.87870503 H 40.96701180 57.87792806 48.88989965 C 39.12661479 57.10392741 49.68505336 H 38.95923284 57.97429240 50.31977733 C 38.20667923 56.05417202 49.67984065 H 37.31911432 56.09849090 50.31079747 N 44.86637148 54.29140302 44.42355750 N 45.67108210 53.60656963 45.26280546 C 46.92150572 53.94284190 44.90697586 C 46.90082391 54.86486864 43.82294114 H 47.73827232 55.31358080 43.30300803 C 45.56726969 55.06564805 43.54284957 C 48.07609442 53.36914259 45.60906472 C 49.38865957 53.68220640 45.22121079 H 49.56220537 54.35695886 44.38305665 C 50.48053473 53.13691866 45.89470103 H 51.49193205 53.39170527 45.57773914 C 50.28149881 52.26780048 46.96841554 H 51.13501548 51.84104288 47.49496359 C 48.97901525 51.94905117 47.36219267 H 48.81343383 51.27104308 48.19974157 C 47.88711355 52.49249890 46.69161524 H 46.87110939 52.24672603 46.99646168 H 45.07046228 55.67029961 42.79360355 C 42.80905018 56.75112319 47.15048966 H 42.99998289 57.63244484 47.75043234 C 43.64813684 56.22330868 46.18926015 H 44.62102123 56.53639756 45.82910617 NAME = C10H17NO2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H17NO2/c12-9-3-6-11-10(4-1-2-5-10)8(9)7-13-11/h8-9,12H,1-7H2/t8-,9+/m1/s1 # SMILES : O[C@H]1CCN2C3([C@@H]1CO2)CCCC3 # Smarts: Unknown # Reference code: LOZZIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.27085875 35.71010184 29.06181312 N 30.37340764 38.97640368 31.55217907 O 30.48178745 40.43719867 31.61704071 C 29.31464579 41.01832245 30.95884902 H 29.65852891 41.59520345 30.08705706 H 28.81918279 41.70600722 31.66207526 C 28.44039628 39.83248365 30.54894041 H 27.85854394 40.03148877 29.63949864 C 27.49841596 39.46940249 31.70797120 H 26.81899999 40.32663229 31.87088654 O 26.71621849 38.33229997 31.30878393 H 26.07220454 38.15803189 32.01168251 C 29.54938895 38.77411917 30.32796210 C 29.16398945 37.30243820 30.09615927 H 28.71809445 36.80603828 30.96250808 H 28.39461502 37.28751698 29.30988941 C 30.45712473 36.65108948 29.59576943 C 31.10956753 37.72812739 28.69927232 H 30.93596157 37.51130797 27.63662644 H 32.19619551 37.76272036 28.84199374 C 30.44235363 39.06927527 29.09466397 H 29.80958207 39.44792146 28.27827581 H 31.17845358 39.84557717 29.32944337 C 28.30560277 39.23751131 33.00233412 H 28.48075269 40.21461872 33.47536789 H 27.70113231 38.65915580 33.71777955 C 29.66280878 38.54851446 32.77135268 H 30.33471997 38.74415428 33.61690420 H 29.55831296 37.45763749 32.69759668 NAME = C7H6BrNO2:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H6BrNO2/c8-6-3-1-2-5(4-9-11)7(6)10/h1-4,10-11H/b9-4+ # SMILES : Oc1c(/C=N/O)cccc1Br # Smarts: Unknown # Reference code: ABAWIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.12353586 33.13124668 27.55979893 C 30.83562290 31.43774161 27.53408737 H 31.82912243 31.06983489 27.78433979 C 29.80280057 31.27772071 28.45107282 O 27.52946601 31.56496827 29.08141290 Br 30.13870101 30.42572388 30.11451035 C 28.50231521 31.73575016 28.17419900 H 26.69143035 31.95524239 28.69641360 N 25.94918240 32.75097252 27.37839207 C 28.26428898 32.37269554 26.92299111 C 29.32227877 32.52506329 26.00867391 H 29.12252128 33.01502659 25.05502796 C 30.59667880 32.06414103 26.30629732 H 31.41005347 32.18560070 25.59310621 C 26.94985116 32.86910892 26.57021064 H 26.81197106 33.35322452 25.59555075 NAME = C12H16ClNO3PSe:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H16ClNO3PSe/c1-12(2)7-16-18(19,17-8-12)14-11(15)9-3-5-10(13)6-4-9/h3-6,18H,7-8H2,1-2H3,(H,14,15) # SMILES : O=C(c1ccc(cc1)Cl)NP1([Se])OCC(CO1)(C)C # Smarts: Unknown # Reference code: LUDQAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.00583477 30.95299137 38.61037547 Se 22.26018816 30.28986075 35.63923958 P 21.83164002 31.88712507 36.88484794 O 20.71730420 32.89625210 36.33548010 O 21.36773873 31.47373320 38.36042591 O 22.54227529 34.49571596 38.44232275 N 23.26336002 32.82215003 37.06065932 C 19.76861712 33.60757715 37.18666390 H 18.96468611 33.91126097 36.50381690 H 20.27346625 34.49791237 37.58312146 C 19.22379984 32.73947915 38.32623356 C 20.41549033 32.24428426 39.15321267 H 20.95344811 33.08806938 39.60451088 C 18.39501734 31.56368112 37.78406103 H 18.98381922 30.90675842 37.13142418 H 17.53794258 31.93200860 37.20358570 C 18.36133787 33.63472708 39.22938174 H 17.96180681 33.06145125 40.07732781 H 17.50461973 34.03878616 38.67251251 H 18.93625967 34.48072088 39.63052994 Cl 28.81315685 36.70591071 37.51800217 C 23.43909637 33.99705196 37.76237017 C 24.79169727 34.63030112 37.65452607 C 25.14981608 35.55587540 38.64459706 H 24.43697986 35.76586362 39.44067603 C 26.38487408 36.19262659 38.61382711 H 26.66695518 36.90338573 39.38825068 C 27.26922725 35.91207672 37.56925869 C 26.92857349 35.00834977 36.56148240 H 27.62234576 34.81526902 35.74573417 C 25.69242123 34.36953362 36.61186122 H 25.43153443 33.68988324 35.79975507 H 24.06306961 32.40343294 36.59512971 NAME = C18H14O2S2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H14O2S2/c1-11-3-5-17(21-11)15-7-14(10-20)16(8-13(15)9-19)18-6-4-12(2)22-18/h3-10H,1-2H3 # SMILES : O=Cc1cc(c(cc1c1ccc(s1)C)C=O)c1ccc(s1)C # Smarts: Unknown # Reference code: LUFGUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.23414543 47.10408405 30.57634106 H 17.46144545 47.71281808 30.10974602 C 19.61870539 47.38987377 30.49508559 C 20.40945079 46.46667655 31.15525951 C 21.86617819 46.40169099 31.25342705 H 21.96889258 44.27310273 30.87324085 C 16.60967027 45.36733049 31.59526476 H 16.51799237 44.34633297 31.19866199 H 16.41284551 45.31852261 32.67572904 H 15.82115353 45.97770634 31.13834608 S 19.40797500 45.24036978 31.87497096 H 20.03319938 48.22197403 29.92892341 C 22.06373193 48.86931635 31.84186132 H 21.02408937 48.81558284 32.23745630 C 22.66094859 47.56250787 31.46013846 C 24.05505286 47.47257168 31.44536759 C 24.72242231 46.25478612 31.26705539 C 23.92767669 45.09389603 31.06082820 C 24.52503019 43.78691870 30.67984629 H 25.56536142 43.84027155 30.28605000 C 22.53358410 45.18387551 31.07531813 C 26.17931152 46.19006065 31.36408368 C 26.97074701 45.26893907 32.02624149 H 26.55681327 44.43869241 32.59553940 C 28.35527484 45.55420476 31.94209215 H 29.12851957 44.94687235 32.40961404 C 28.64186302 46.69052649 31.21719905 C 29.97865802 47.28708852 30.91481735 H 30.76792029 46.67634653 31.36997325 H 30.17256869 47.33503041 29.83379100 O 23.93208218 42.72230456 30.73697714 S 27.17996550 47.41371466 30.63880483 H 24.61982848 48.38331057 31.64733254 H 30.07227549 48.30827667 31.31051037 O 22.65616004 49.93415791 31.78366822 NAME = C7H5NO:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H # SMILES : N#Cc1cccc(c1)O # Smarts: Unknown # Reference code: ABEGEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.49071209 15.13502335 17.36669659 H 20.89140014 14.64116363 16.60471901 C 22.24114284 16.27909043 17.06160910 C 23.01558672 16.91723260 18.04691908 H 23.59179862 17.80387506 17.79257511 C 23.02747393 16.39528225 19.33675243 H 23.62259896 16.87879737 20.11051672 C 22.28513219 15.25749177 19.65314397 H 22.30206629 14.85696214 20.66873788 C 22.21670250 16.80116451 15.73119729 O 20.76778889 13.51037234 18.91270853 H 20.86805607 13.25870783 19.84474966 N 22.20065842 17.23173800 14.64899724 NAME = C11H14O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H14O2/c12-10-3-1-2-5-11-6-4-8(13-11)7-9(10)11/h4,6,8-9H,1-3,5,7H2/t8-,9-,11+/m1/s1 # SMILES : O=C1CCCC[C@@]23[C@@H]1C[C@H](O3)C=C2 # Smarts: Unknown # Reference code: SAYTER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.48365716 40.81191362 45.55777845 C 41.05236280 40.52511787 46.73453618 C 42.40681062 41.20586261 46.70596113 C 42.14752069 42.73446944 46.89295090 C 41.48814728 43.08894215 45.54681223 C 40.10760806 43.70754516 45.63466045 C 39.42602411 44.14759698 44.33882301 C 40.08447263 43.84459593 42.98766258 C 40.26518430 42.35453229 42.65390119 C 41.48712784 41.68220972 43.29256706 C 41.49843479 41.66446876 44.80455466 O 42.74710882 41.14681666 45.30298754 O 39.52411812 43.85510488 46.69677738 H 39.46581305 40.60799967 45.23483731 H 40.61033874 40.03139003 47.59606889 H 43.20994478 40.77782074 47.31225661 H 41.48875642 42.96055333 47.73925265 H 43.09773977 43.26582058 47.02281035 H 42.13102922 43.74975242 44.94524511 H 38.41329068 43.71494695 44.37415813 H 39.27131389 45.23363827 44.44610981 H 39.45099361 44.30031852 42.21201932 H 41.05617363 44.35937594 42.90921254 H 39.34614761 41.80756481 42.92314987 H 41.56458356 40.64235892 42.94201071 H 42.40348679 42.19504582 42.95855592 NAME = C17H17NO2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H17NO2/c1-12(13-8-4-3-5-9-13)17(20)15-11-7-6-10-14(15)16(19)18(17)2/h3-12,20H,1-2H3/t12-,17-/m1/s1 # SMILES : O=C1c2ccccc2[C@](N1C)(O)[C@@H](c1ccccc1)C # Smarts: Unknown # Reference code: LUMKAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.06085408 22.61945441 21.85459764 C 10.05262964 24.08529043 23.06882669 H 9.08250299 23.59689585 22.97597214 C 10.18014301 25.25714725 23.81382938 H 9.31261179 25.68903722 24.31235659 C 13.35429133 20.95575823 23.63376312 H 13.36553554 20.36233870 24.55520278 H 13.81720513 20.38405292 22.81974700 H 12.30523441 21.16892966 23.37915836 C 14.71355711 22.97656627 22.81276403 O 15.59159355 22.20010057 21.99268064 H 16.36077702 21.96499456 22.53785318 N 14.11322653 22.16052495 23.87921268 C 16.87728659 25.87318337 24.17269996 H 17.56026399 26.66522679 23.86560305 C 16.32985561 25.02359859 23.20387616 H 16.59235534 25.14341095 22.15409587 C 15.45610530 24.02509858 23.62487767 C 13.61729766 23.50572955 21.83004661 H 13.25278023 22.58859114 21.33998231 C 14.17228770 24.41365588 20.72318983 H 13.39514078 24.58073644 19.96655028 H 15.03859742 23.95309842 20.23366715 H 14.46494703 25.39808426 21.10928313 C 12.43180953 24.13373002 22.54069244 C 11.42781621 25.87519112 23.91096675 H 11.53818255 26.79486733 24.48565933 C 12.53990981 25.32427616 23.27542935 H 13.50092529 25.83034548 23.36047140 C 14.31541118 22.65457933 25.15377339 O 13.88691173 22.16729629 26.19279308 C 15.18090461 23.85360838 24.98161049 C 15.71710171 24.69304434 25.95068538 H 15.47980039 24.53745856 27.00278603 C 16.56535433 25.72004548 25.52906463 H 17.00209242 26.39974414 26.26052630 NAME = C15H11Br2N:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H11Br2N/c1-2-7-18-14-5-3-10(16)8-12(14)13-9-11(17)4-6-15(13)18/h2-6,8-9H,1,7H2 # SMILES : C=CCn1c2ccc(cc2c2c1ccc(c2)Br)Br # Smarts: Unknown # Reference code: SAYWAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.51974594 25.95980350 28.02954163 C 21.03350909 26.27729442 26.75621093 H 20.38570527 27.13738732 26.59692188 C 21.40037731 25.45775688 25.69608226 C 22.22663499 24.33601438 25.86849948 H 22.47852363 23.71654268 25.01030962 C 22.71618701 24.00874621 27.13069623 H 23.34025871 23.12573544 27.26106203 C 22.36614095 24.83046449 28.20459931 H 20.05591590 28.28766220 29.12358612 C 21.34972279 26.55355943 29.33347764 Br 19.72584894 29.45066349 31.83613321 N 22.72178947 24.73381069 29.54275218 C 22.10045519 25.75866362 30.24286300 C 22.13243055 26.04812503 31.60895605 C 21.41925275 27.15586432 32.06087803 H 21.42130289 27.40902721 33.11898002 C 20.68779467 27.94564055 31.15977548 C 20.63638794 27.66339521 29.80044088 C 22.84630331 22.47449055 30.58898846 C 21.53215430 22.26847348 30.51231252 H 20.85739099 23.01138585 30.08590776 H 21.08590976 21.34430505 30.87589294 H 24.33294275 23.43655762 29.37486691 H 22.68139326 25.42782869 32.31608976 C 23.56740597 23.71152438 30.11840627 H 24.12813503 24.15734694 30.95588098 H 23.49677488 21.70906123 31.02254889 NAME = C15H18O4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H18O4/c1-10-8-12(16)15(2,18)13(10)14(17)19-9-11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3/t10-,13-,15-/m1/s1 # SMILES : C[C@@H]1CC(=O)[C@@]([C@H]1C(=O)OCc1ccccc1)(C)O # Smarts: Unknown # Reference code: LURGOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.54836325 21.21822124 21.21888468 H 16.88784053 22.71918599 22.11522665 H 16.46778221 21.23201235 22.98853865 H 19.05065065 20.25082599 17.42563062 H 23.88838520 19.38662628 17.86034605 H 21.55511729 19.74259529 18.60848601 H 22.12807123 20.32325204 21.74623180 O 18.61654915 19.96714423 19.59680286 C 20.68250992 21.88773495 23.04169236 C 19.22463716 21.77702168 23.43826460 H 18.88129410 22.79809214 23.68811413 C 18.49427542 21.24890137 22.19448408 H 18.58427285 20.15280609 22.16707970 C 19.33450834 21.80115915 21.02165483 H 19.08902556 22.86234522 20.85381940 C 20.80859564 21.74923325 21.49363684 C 21.74952062 22.76819368 20.87476314 H 21.87556617 22.56859348 19.80428717 H 22.72838078 22.71779859 21.37146791 H 21.36436122 23.78965900 20.99824053 C 19.11460213 21.06577462 19.71266262 C 19.60598336 21.19623048 17.36336401 H 19.07999542 21.88309916 16.68911058 C 21.02794859 20.98740903 16.91924367 C 21.49565780 21.57583608 15.73986982 H 20.82392995 22.20011324 15.14804751 C 22.81057359 21.37325503 15.31564250 H 23.16112129 21.83721690 14.39371413 C 23.67452087 20.58677489 16.07725336 H 24.70306424 20.43096961 15.75196578 C 23.21678589 20.00185285 17.26129365 C 21.90189120 20.19605226 17.67935156 O 21.27652130 20.39858502 21.28229301 O 19.57966175 21.82063413 18.67847943 H 19.09928063 21.17257901 24.34494769 O 21.64100779 22.00155438 23.77812214 NAME = C16H14Cl2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H14Cl2/c17-15-9-11-1-2-12-4-6-14(16(18)10-12)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2 # SMILES : Clc1cc2CCc3ccc(CCc1cc2)c(c3)Cl # Smarts: Unknown # Reference code: LUSNAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.27071050 21.73487920 30.70298673 H 30.10354646 21.15873451 32.15196411 C 28.26873146 22.13516355 32.58994446 C 27.44670329 22.23491972 34.89133045 H 27.57568549 21.93392585 35.93177288 C 28.25583827 21.66462044 33.91158027 H 29.01189770 20.93562482 34.20774203 Cl 26.92898637 23.39816134 30.57058662 Cl 29.15451985 26.18750003 31.21641047 C 30.41977306 23.30309289 31.72390085 H 31.46863000 22.97576150 31.72692433 H 30.24899007 23.83138166 30.78017708 C 27.19685793 22.97389589 32.24262214 C 26.41579027 23.59219645 33.21660445 H 25.72088420 24.37425939 32.91185229 C 26.63725889 23.33362851 34.57587369 C 26.26018377 24.36616530 35.61081541 H 25.85797275 23.89710506 36.51953172 H 25.46904623 25.00999826 35.20478850 C 27.49052011 25.29314582 36.04646084 H 27.11133999 26.31751438 36.16527114 H 27.83853798 24.96305030 37.03417399 C 28.64463979 25.23589225 35.07543023 C 29.69627978 24.33240152 35.27802203 H 29.84448769 23.88980440 36.26371428 C 30.41829164 23.83982425 34.19493878 H 31.10974319 23.01038694 34.35365837 C 30.13727226 24.23334525 32.87887136 C 29.33875532 25.38675699 32.75869787 C 28.58225591 25.86646646 33.82726032 H 27.85128079 26.65243984 33.63855421 NAME = C16H18ClN3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H18ClN3/c17-12-16(13-8-4-3-5-9-13)20-15-11-7-2-1-6-10-14(15)18-19-20/h3-5,8-9,12H,1-2,6-7,10-11H2/b16-12- # SMILES : Cl/C=C(\n1nnc2c1CCCCCC2)/c1ccccc1 # Smarts: Unknown # Reference code: LUXQUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 17.92793877 20.26468916 28.29931771 C 19.30512884 24.13906503 24.62036397 H 19.76866800 24.59238029 23.72945702 H 18.22295720 24.31760873 24.52878591 C 19.53082385 22.62183403 24.60447510 H 19.09565471 22.23024169 23.67189382 C 20.98172473 22.12050379 24.68410651 H 20.96070996 21.03187078 24.51255511 N 19.28654260 22.91581375 28.88577412 N 18.43310769 23.97057281 29.06585104 N 18.56385773 24.73687175 28.02177726 C 19.97848179 23.03133322 27.70826677 C 19.49845153 24.21718374 27.16562618 C 19.81640984 24.89298290 25.87010592 H 19.35501814 25.88901765 25.90532895 H 20.89905386 25.06027144 25.78634313 H 18.93977214 22.16158608 25.41225292 C 21.01260420 22.03286472 27.28555469 H 20.54384816 21.03921688 27.18433931 C 19.40338223 21.90721746 29.88377929 C 18.86622084 20.68855056 29.67417444 C 20.15591878 22.26045243 31.10088006 C 20.70168280 21.90888871 33.44318281 H 20.52119226 21.38204706 34.37998331 C 19.94922772 21.58686971 32.31791868 H 19.17023660 20.82878050 32.39449005 H 21.56145151 22.54269959 23.84689286 C 21.76248489 22.37522197 25.98917435 H 22.67230024 21.75759320 25.95917400 H 22.11859732 23.41304634 26.03788306 H 21.74438004 21.92709690 28.10352713 C 21.11159557 23.29038973 31.05707858 H 21.26425928 23.84536234 30.13235338 C 21.86020307 23.61190324 32.18684973 H 22.59668610 24.41333600 32.13304461 C 21.66479624 22.91921434 33.38225732 H 22.24612919 23.17611950 34.26731164 NAME = C10H17NO2S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7-8,11H,3-6H2,1-2H3/t7-,8-,10-/m1/s1 # SMILES : O=S1(=O)N[C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C # Smarts: Unknown # Reference code: LUYWAD01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.88926868 22.65068701 26.38160691 H 18.19914420 22.42820028 24.66878255 H 18.23459687 24.05459505 25.36771886 H 20.07081748 20.65617054 26.38067650 H 21.07825096 20.34056821 23.91117974 O 21.38316187 25.07489513 21.84071240 O 18.99224918 25.49204981 22.51942035 S 20.25436479 24.80107038 22.70546964 N 19.95198128 23.13143528 22.67253607 C 21.03766602 23.45343932 24.89476135 C 22.38264949 23.03170075 25.52103749 H 22.70406664 23.72376130 26.30933213 H 23.17736870 23.01936086 24.76335752 C 22.06448295 21.61195067 26.08555540 H 22.67610638 20.82994274 25.61708206 H 22.25344147 21.55730954 27.16480424 C 20.56122844 21.42072023 25.76424883 C 20.43560891 21.16383636 24.24600683 H 19.41059177 20.90259368 23.95167954 C 20.87383479 22.51703673 23.63639200 H 21.84244507 22.42699399 23.12486322 C 19.99534594 22.86294314 25.91815611 C 20.13869021 23.45292114 27.33067184 H 19.80530358 24.50095860 27.34640799 H 21.15965042 23.42837312 27.72452909 H 19.49905950 22.90188452 28.03393628 C 20.86483262 24.89484815 24.44199677 H 21.79965867 25.46389750 24.40268385 H 20.11773663 25.45748741 25.01387204 H 18.96929768 23.00065204 22.92016993 NAME = C12H13N5O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H13N5O2/c1-14-10-9(17-18)11(16-12(13)15-10)19-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,13,14,15) # SMILES : [O]/N=C\1/C(=[N]=C(N=C1NC)N)OCc1ccccc1 # Smarts: Unknown # Reference code: MABZIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.96538070 38.72095577 46.83274543 H 39.55159083 40.06210351 45.46181442 H 40.38271440 42.24511519 46.30472352 C 42.83050793 43.98831828 50.68171420 C 41.62675742 44.24088092 49.94717981 C 39.26865856 42.14632257 48.14907970 C 38.37684464 41.38454740 48.91333445 C 37.90955590 40.15734711 48.44386700 C 38.33091416 39.67925281 47.20164560 C 39.68516988 41.65862868 46.90462965 C 39.78076935 43.45900584 48.66161503 O 41.00556968 43.19203813 49.40872571 H 38.05025218 41.75664369 49.88560320 H 37.21540463 39.57294959 49.04764375 H 40.01288788 44.15664029 47.84575735 H 39.06074974 43.94772812 49.33163872 N 41.11998186 45.45253659 49.78754325 C 41.81185110 46.46882916 50.36700539 N 41.27707463 47.70025277 50.19234082 H 41.73933010 48.50301012 50.59406677 H 40.42551084 47.80042534 49.65963305 N 43.26615560 42.69404662 50.78343473 O 44.33346073 42.49078464 51.43754642 H 44.87921602 44.02124388 51.99460494 N 42.94160252 46.39988012 51.07946998 C 43.45691088 45.16734295 51.24181860 N 44.58526963 45.01704831 51.94222707 C 45.30981008 46.11233404 52.55184185 H 45.63876085 46.84256858 51.79923065 H 46.18835762 45.70212637 53.06008137 H 44.68745237 46.64520985 53.28430867 NAME = C3H8:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 # SMILES : CCC # Smarts: Unknown # Reference code: JAYDUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 25, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.39126658 25.86899830 26.36473102 H 22.83682251 26.14357538 27.27417497 C 23.04078553 26.79833745 25.20122880 H 23.58410564 26.47620804 24.29872794 H 21.97084165 26.69576987 24.96004680 C 23.35869780 28.26673338 25.48929076 H 24.42891583 28.40819164 25.70020585 H 22.80148289 28.63004713 26.36530188 H 23.09947618 28.91288216 24.63948290 H 24.46307068 25.92086382 26.60645257 NAME = C14H15N3O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H15N3O/c1-16(2)13-6-3-12(4-7-13)5-8-14(18)17-10-9-15-11-17/h3-11H,1-2H3/b8-5+ # SMILES : CN(c1ccc(cc1)/C=C/C(=O)n1cncc1)C # Smarts: Unknown # Reference code: MACINB10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.55295391 55.74193930 43.03560947 C 38.85455291 56.91138271 42.80729345 C 38.28734741 57.64988816 43.88157962 C 38.46274538 57.13255958 45.18996744 C 39.16615343 55.95905562 45.39688951 C 40.45570414 54.00910809 44.62997980 N 37.59933119 58.81583865 43.65848643 H 39.28460671 55.58700475 46.41574028 H 38.04522490 57.65296848 46.04833582 H 38.74299578 57.26225173 41.78418056 H 39.96833617 55.21402986 42.17704724 H 40.51459045 53.73065523 45.68653024 H 41.06928895 53.35616779 42.69148264 H 36.23318263 58.93296918 45.28453293 H 36.82093283 58.60403237 41.68951100 C 36.99911491 59.53499045 44.76797025 C 37.40303149 59.30850856 42.30649852 H 37.75367920 59.83973945 45.51034417 H 36.51764391 60.44051436 44.38818655 H 36.85402010 60.25346489 42.34775576 H 38.36202769 59.49815752 41.79903960 C 41.75406858 51.97749321 44.26878078 O 41.83189141 51.65038116 45.44492783 N 42.37821649 51.14012981 43.28022673 C 42.44247026 51.26953417 41.89950516 N 43.11057304 50.28847032 41.34216270 C 43.50573101 49.47538084 42.39389570 C 43.06842458 49.97728176 43.58954284 H 41.98628756 52.09334926 41.36393343 H 44.08415345 48.57431015 42.21997816 H 43.16384522 49.65061823 44.61613079 C 41.07205864 53.16508903 43.76244917 NAME = C11H14BNO2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H14BNO2S/c14-12-10-4-2-1-3-9(10)11(15-12)13-5-7-16-8-6-13/h1-4,11,14H,5-8H2/t11-/m1/s1 # SMILES : OB1O[C@H](c2c1cccc2)N1CCSCC1 # Smarts: Unknown # Reference code: MACPUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.02279425 34.90651217 36.81741989 H 34.88078158 34.88204242 35.44922749 H 37.15562512 35.45611823 34.65417312 B 37.88361812 39.36243605 32.48988074 O 38.81215826 40.36506801 32.53337078 H 39.44956562 40.23780464 33.25338016 O 37.87834712 38.30525474 33.37979929 C 36.69900688 39.20378631 31.49133399 C 36.19473967 39.93298982 30.40972731 H 36.68143261 40.85541296 30.09080938 C 35.05908443 39.46945811 29.74330028 H 34.65531304 40.02890706 28.89912106 C 34.42732154 38.28728436 30.15211677 H 33.53890899 37.94180710 29.62273240 C 34.92162154 37.54851238 31.22986956 H 34.42703958 36.63339978 31.55735637 C 36.05617525 38.02033465 31.88577629 C 36.76755104 37.37302445 33.05586863 H 37.26228892 36.43686052 32.74964170 H 34.82328462 38.80920622 33.89483517 N 35.93209911 37.06541345 34.16750364 C 35.18960526 38.19714844 34.73099431 H 35.84169554 38.83676215 35.35618478 C 33.99944284 37.72436911 35.55690106 H 33.30236718 37.15117374 34.92818475 H 33.46071952 38.58443841 35.97501843 S 34.50059794 36.71281507 36.98554123 C 36.56476686 36.22039347 35.18272616 H 37.26152180 36.79880707 35.82011346 NAME = C18H18O6(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H18O6/c1-21-15-5-3-13(11-19)9-17(15)23-7-8-24-18-10-14(12-20)4-6-16(18)22-2/h3-6,9-12H,7-8H2,1-2H3 # SMILES : COc1ccc(cc1OCCOc1cc(C=O)ccc1OC)C=O # Smarts: Unknown # Reference code: GAWGIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 52.95542101 33.58883644 32.48810845 C 52.40869770 33.23548079 35.07958625 H 52.33614276 32.89424923 36.14408954 H 52.83050423 33.15806497 30.25353704 C 53.28469379 30.48417752 24.84210300 H 52.73645848 29.64928754 24.41162037 C 54.16408891 31.22033500 24.04737231 H 54.30019182 30.95739271 22.99723641 C 54.87193693 32.29464275 24.58743214 C 54.69979730 32.63881842 25.94282865 C 55.79320259 33.06208477 23.73827507 H 55.84893699 32.69853967 22.68015168 H 50.85023569 29.37622528 25.74520464 O 55.81383364 30.15707464 31.83650927 O 54.58836059 32.16304454 30.78150271 O 53.58778859 32.15484170 28.06130863 O 52.28328783 30.17785568 27.04765798 C 54.33160200 31.95846207 32.10062433 C 55.01145549 30.84531078 32.68205855 C 54.81922211 30.54302748 34.03256494 H 55.33383772 29.69585182 34.48022365 C 53.96668089 31.32710333 34.81050642 H 53.81775089 31.08926843 35.86489441 C 53.30214047 32.41749491 34.24811580 C 53.49093352 32.72935600 32.88713202 C 56.52270265 29.03182883 32.35205144 H 57.21158113 29.32623037 33.15885188 H 57.09694839 28.63631222 31.50916923 H 55.83266116 28.25734546 32.72107477 C 53.92298461 33.25284773 30.14138684 H 54.24259107 34.21080375 30.58655700 C 54.29551350 33.23073993 28.67909822 H 54.01307293 34.19115226 28.21450677 H 55.38342214 33.09133025 28.56899097 C 53.83259111 31.91571650 26.74575035 C 53.10866297 30.81876633 26.18717781 H 55.26929367 33.48423483 26.32445907 C 51.53034441 29.07092709 26.55540477 H 50.94452128 28.71326560 27.40719597 H 52.18922143 28.26408300 26.19896357 O 56.46123334 34.01805360 24.10311426 NAME = C17H14N2O3S2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H14N2O3S2/c1-18-15(11-3-7-13(8-4-11)19(20)21)17(23)24-16(18)12-5-9-14(22-2)10-6-12/h3-10H,1-2H3 # SMILES : COc1ccc(cc1)[C]1SC(=S)[C](N1C)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: MAGTEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.15575905 31.22573741 37.74840303 H 38.31092957 30.71461426 37.29308236 C 39.07133610 31.79051136 39.01239497 H 38.12250751 31.74342906 39.54526300 C 40.17068692 32.46573928 39.58764377 C 41.35341717 32.58633494 38.82794219 H 42.19814514 33.12822747 39.24590507 C 41.44734521 32.02375988 37.56252724 N 40.44680288 30.73698298 35.69908137 O 39.46336697 30.11770923 35.27635956 O 41.50588512 30.87930829 35.07946674 S 41.33567581 35.55407109 40.33831498 C 40.08275876 33.08524262 40.90441113 C 39.34475147 33.15117928 43.11206098 C 40.53076743 34.39155106 41.22054824 C 39.24867569 30.97627481 41.96978739 H 38.24073366 30.72219273 41.62442395 H 39.97817131 30.51849549 41.29634800 H 39.38635981 30.59617513 42.98584702 C 38.77883054 32.69291065 44.37138975 C 37.56439556 31.97254517 44.43303514 H 37.02005962 31.74361572 43.51788806 C 37.02162074 31.58905011 45.64670076 H 36.07983122 31.04411068 45.69250787 C 37.66726807 31.91998224 46.85033865 C 38.86445940 32.65053702 46.81171247 H 39.38710843 32.92180248 47.72597800 C 39.40373485 33.02841355 45.58595245 H 40.34215390 33.58233229 45.56714688 C 37.65140588 31.82088570 49.23929408 H 37.71555339 32.91031285 49.38298672 H 36.99222521 31.39260575 49.99979725 H 38.65380703 31.37559571 49.33268373 N 39.47216266 32.42968875 41.97806231 O 37.05198145 31.49589411 47.98424851 S 40.00258017 34.71954568 42.89259876 H 42.36027883 32.09677485 36.97635601 NAME = C14H10ClFN2OS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H10ClFN2OS/c15-12-7-2-1-6-11(12)13(19)18-14(20)17-10-5-3-4-9(16)8-10/h1-8H,(H2,17,18,19,20) # SMILES : S=C(NC(=O)c1ccccc1Cl)Nc1cccc(c1)F # Smarts: Unknown # Reference code: MALTAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.83822214 43.10215992 35.40863497 H 34.80387478 43.15684190 35.90129887 C 33.57222433 42.12148290 34.45315688 H 34.35378670 41.40416206 34.20456839 C 32.33743018 42.03516724 33.81067394 H 32.12228857 41.27296383 33.06454741 C 31.36663659 42.96898906 34.15654100 S 35.52188729 44.81078230 37.64419417 N 32.96999472 45.06689248 36.67234738 H 32.13565274 45.66924190 36.79975077 C 33.99372648 45.44729915 37.47028234 C 32.83863510 44.03103753 35.73620742 C 31.58546365 43.95926022 35.09836219 H 30.79073034 44.66656630 35.33367373 Cl 34.25657618 47.35932693 41.16625651 O 31.50768196 47.02150766 37.68661341 N 33.68077101 46.57127095 38.26969383 H 34.45227744 46.81889375 38.88649752 C 32.50728212 47.27503060 38.37522404 C 32.48830448 48.44267626 39.32044312 C 31.62602620 49.48728453 38.94057637 H 31.05973672 49.35404658 38.02032517 C 31.49276839 50.64186836 39.70005942 C 32.21607106 50.77311092 40.88659940 C 33.06155372 49.74836870 41.30163967 H 33.61764191 49.82673228 42.23382222 C 33.20005032 48.59559708 40.52594836 H 30.82428530 51.43555667 39.36978838 H 32.12046151 51.66958181 41.49844320 NAME = C10H4S6:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H4S6/c1-3-11-7-5(1)13-9(15-7)10-14-6-2-4-12-8(6)16-10/h1-4H/b10-9+ # SMILES : c1sc2c(c1)S/C(=C/1\Sc3c(S1)ccs3)/S2 # Smarts: Unknown # Reference code: GEBTEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 154, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.94541180 34.71914863 35.57131321 S 31.59856950 35.30651725 38.71681095 S 30.55611322 39.44631770 43.34586233 S 30.79379325 37.03442166 41.35161906 C 32.72657135 35.58899877 40.04704700 C 32.87066066 34.85959665 37.59173166 C 32.39608067 36.30949964 41.14992955 C 32.61034303 37.91525983 43.13893240 C 32.91792900 38.81943936 44.19050114 C 31.89107101 39.70392104 44.41336116 C 31.36342646 38.12990494 42.58717651 H 31.84431850 40.51366308 45.13360271 S 35.25366555 34.13429380 36.95743424 C 34.05055433 34.19807900 35.71787514 H 34.32692948 33.95007097 34.69868395 S 34.30959982 34.81645206 39.87164807 S 33.50489363 36.54328501 42.50552337 C 34.11746538 34.64555187 38.14397664 H 33.85060867 38.82499967 44.74879957 NAME = C13H12N2O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H12N2O3/c1-15(17)11-12(16)10(14-13(11)18-2)8-9-6-4-3-5-7-9/h3-8H,1-2H3 # SMILES : COC1=N/C(=C\c2ccccc2)/C(=O)[C]1N([O])C # Smarts: Unknown # Reference code: MAMBUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.14519229 25.23385405 22.40595357 O 32.32861215 24.03266439 23.91782888 O 32.05111956 21.67172928 25.41594736 N 32.89614554 22.18973914 26.18224809 C 33.18824593 24.31558646 24.89223940 C 33.44795531 23.39337458 25.99109476 C 32.18490532 25.05040081 22.90417713 H 31.82795705 25.98759040 23.34950115 C 33.28092864 21.37940263 27.36794362 H 32.35948892 21.18856515 27.92781705 H 34.02178429 21.91669635 27.96823673 O 34.99214947 23.72298972 27.88281971 N 33.87340529 25.42795756 24.96073517 C 34.45596843 24.09183417 26.84015122 C 34.66924683 25.37848169 26.11035870 H 33.67214965 20.43146975 26.98428378 C 35.53611190 26.32373864 26.56347378 H 36.04408227 26.04748265 27.49133855 C 35.88183660 27.61711465 26.01147629 C 36.83259307 28.40055406 26.70197587 H 37.27080242 28.00824302 27.62091014 C 37.21398602 29.65244969 26.23121911 C 35.70966142 29.39433200 24.35772823 C 35.32437619 28.14162869 24.82300366 H 34.59068446 27.54901716 24.28094342 H 37.94995574 30.23865830 26.78147638 C 36.65315375 30.15579550 25.05487176 H 36.94904678 31.13670132 24.68294972 H 35.26985633 29.78487119 23.43965277 NAME = C17H16O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H16O3/c1-18-14-6-7-16-13(10-14)11-17(20-16)9-8-12-4-2-3-5-15(12)19-17/h2-7,10H,8-9,11H2,1H3/t17-/m0/s1 # SMILES : COc1ccc2c(c1)C[C@@]1(O2)CCc2c(O1)cccc2 # Smarts: Unknown # Reference code: MAMDAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.70985832 26.55478620 23.89042194 C 16.62206292 25.68614718 24.02081744 H 16.60677505 24.77617236 23.42211043 C 15.59267458 25.99332659 24.90478879 H 14.74717358 25.31284690 25.00408074 C 15.64539284 27.16790368 25.66082356 H 14.84213835 27.41389642 26.35432415 C 16.73311091 28.02624759 25.51685909 H 16.77701827 28.94918947 26.09871301 O 24.06687903 22.86862890 21.52277092 C 24.92284308 21.98649994 22.23532247 H 25.45768837 21.40902866 21.47444702 H 25.65280020 22.53644939 22.85212098 H 24.35230774 21.29686772 22.87909204 C 20.62847719 26.46877137 21.66176337 H 21.13960279 27.32559765 21.19759962 H 19.89964998 26.07756374 20.94187405 C 21.60361726 25.44080287 22.16198981 C 23.27137450 23.71455339 22.25610150 C 22.43807452 24.55786854 21.49898605 H 22.46965344 24.49478298 20.41159843 O 18.66774986 26.18178206 22.97009632 O 20.72232327 26.43136314 24.05800912 C 19.90219336 26.90229418 22.95383598 C 19.67369440 28.39475391 23.14283879 H 19.06297983 28.75101813 22.29954038 C 18.96722113 28.65774882 24.47253955 H 19.67795951 28.49579212 25.29859378 C 21.59133062 25.48644809 23.55853024 C 22.40072273 24.66543686 24.32408279 H 22.37738189 24.70655333 25.41164224 C 23.25208073 23.77155423 23.65583227 H 23.89201236 23.11994281 24.24622996 H 20.64161013 28.91012324 23.09702262 H 18.64629258 29.70700406 24.53404449 NAME = C12H14O4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H14O4/c1-3-7-5-9(11(13)15-7)10-6-8(4-2)16-12(10)14/h5-8H,3-4H2,1-2H3/t7-,8-/m0/s1 # SMILES : CC[C@H]1C=C(C(=O)O1)C1=C[C@@H](OC1=O)CC # Smarts: Unknown # Reference code: MARBUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.21371099 6.98966259 24.85061648 C 23.28075874 12.53801231 17.74340732 C 23.74230574 11.11212797 17.44599908 H 23.51495873 13.20195940 16.89875993 H 22.18790787 12.57251701 17.87458710 H 24.83292495 11.06255903 17.33254242 C 24.20351851 10.69819262 22.84451150 C 25.24767352 11.29829378 21.96378920 C 26.45327616 10.99218738 22.48537870 C 26.27640779 10.17211570 23.71849908 C 26.93051116 8.78708161 23.66242685 C 26.72891621 7.97037802 24.93789874 O 22.99780339 10.72848136 22.74690775 O 24.84252911 10.04575276 23.87375212 C 25.97866645 12.63239287 19.87561798 C 24.93454389 12.05625354 20.77271860 C 23.72871261 12.37368976 20.25906614 C 23.90503311 13.15853199 19.00261458 O 27.18475444 12.58559948 19.96223639 O 25.33861544 13.28190225 18.84560062 H 27.42097792 11.27710297 22.07956907 H 26.64564935 10.71416003 24.60914698 H 28.00371327 8.93922382 23.46804041 H 26.52454588 8.25409499 22.78937724 H 27.16106583 8.47973014 25.81095250 H 25.66322009 7.80472245 25.13814165 H 22.76120743 12.09876771 20.67230079 H 23.50912716 14.18264942 19.12523738 H 23.45370920 10.41538079 18.24414605 NAME = C11H14O5:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H14O5/c1-15-8-5-3-7(4-6-8)9(12)10(13)11(14)16-2/h3-6,9-10,12-13H,1-2H3/t9-,10+/m1/s1 # SMILES : COC(=O)[C@H]([C@@H](c1ccc(cc1)OC)O)O # Smarts: Unknown # Reference code: MARQIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.75958290 21.75212302 23.79016464 H 26.66249504 21.72521121 23.69242740 H 28.10966618 20.80406464 24.22852873 H 28.20717734 21.87905659 22.79952850 C 26.93243633 22.03004392 26.48439655 H 26.56801245 21.15276991 25.95425737 C 26.56601066 22.22084671 27.81732128 H 25.93112824 21.48576417 28.30928419 C 27.42007389 22.62851241 30.96141778 H 28.48164112 22.91914096 30.88409314 O 26.41205695 22.02056991 33.06672782 O 27.28821987 21.25784867 30.67088278 H 26.72280136 20.89840615 31.38393269 O 28.19008067 22.87333745 24.55536658 C 27.76887320 22.96026452 25.85245899 C 27.01237135 23.33215728 28.54019236 C 27.84308512 24.25646320 27.88942974 H 28.19628166 25.13558548 28.43217192 C 28.22354238 24.07863792 26.56583805 H 28.86562758 24.79809199 26.05920040 C 26.63256069 23.54691612 29.98501641 H 26.90205590 24.58284529 30.26312367 C 26.95058192 22.87825957 32.39347116 C 26.72409470 24.45534917 34.13089088 H 27.19329987 23.80035630 34.87477245 H 25.63485885 24.33932152 34.18188405 H 27.01019005 25.49695649 34.29807288 O 27.19932660 24.13533937 32.80440431 O 25.24367046 23.31217814 30.24743175 NAME = C16H18N2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H18N2/c1-3-17-13-9-5-7-11-15-18(4-2)16-12-8-6-10-14-17/h3-4,13-16H2,1-2H3 # SMILES : CCN1CC#CC#CCN(CC#CC#CC1)CC # Smarts: Unknown # Reference code: MARXOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.95088405 8.87224859 17.44274963 C 14.46421293 5.56813231 16.88841735 C 15.46573517 5.98918723 16.07592781 C 16.39380857 6.45552489 15.43169871 C 17.44491102 7.22676650 14.76181465 H 17.36787696 7.07997859 13.67167945 C 16.18655768 9.31812872 14.57432597 H 15.33059784 9.02665338 15.21338279 H 15.97509597 8.92515580 13.56833271 C 16.29082140 10.83800008 14.51247758 H 16.36511114 11.28961386 15.51075423 H 17.16190563 11.15195954 13.92151869 H 15.38926680 11.25055713 14.04110017 H 12.08450170 7.34405944 20.06548581 C 12.61663853 5.10653922 18.77287190 H 12.32698528 4.04519274 18.81557766 H 11.68854507 5.66201838 18.56526951 N 13.08298305 5.50524885 20.11217688 C 13.56708851 5.31011441 17.67737268 C 16.05375988 8.61423047 18.23170511 C 15.05223766 8.19317559 19.04419468 C 14.12416401 7.72683808 19.68842361 C 13.07306080 6.95559697 20.35830732 H 13.15009428 7.10238501 21.44844254 C 14.33141268 4.86423388 20.54579728 H 15.18737307 5.15570830 19.90674078 H 14.54287413 5.25720710 21.55179048 C 14.22714775 3.34436261 20.60764627 H 14.15285856 2.89274844 19.60936975 H 13.35606269 3.03040414 21.19860448 H 15.12870157 2.93180506 21.07902471 H 18.43347045 6.83830449 15.05463558 C 17.90133329 9.07582421 16.34725001 H 18.19098602 10.13717083 16.30454419 H 18.82942708 8.52034541 16.55485179 NAME = C7H10N2O2(2):GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C7H10N2O2/c1-9(2)5-6(4-8)7(10)11-3/h5H,1-3H3/b6-5+ # SMILES : N#C/C(=C\N(C)C)/C(=O)OC # Smarts: Unknown # Reference code: SECLET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H -0.30756415 10.55723562 12.96321876 O 0.74681961 9.09350388 14.91504029 O 1.74277242 10.18645452 13.18712713 C 1.72162807 9.65187441 14.43459296 C 3.02190231 9.83834221 15.11632128 N 4.93596136 11.05641217 13.88073009 H 5.52212201 10.29887426 16.17792134 C 4.06790654 10.50592410 14.43714098 C 0.51784649 10.05396021 12.44418622 H 0.71306676 10.53104802 11.47991196 N 4.05805577 9.28798874 17.31755805 C 3.08513733 9.32095169 16.39755192 H 2.15250052 8.84750974 16.71266438 C 3.80906307 8.65549243 18.60573480 H 2.78758996 8.26526220 18.64091199 H 3.94092614 9.38207980 19.42193470 H 4.51316493 7.82521152 18.76787439 C 5.39560875 9.84430558 17.16177073 H 6.14536991 9.04886014 17.28620000 H 5.57257547 10.60868531 17.93310383 NAME = C18H16N2O3S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H16N2O3S/c1-22-12-8-9-13(23-2)17-16(12)19-18-20(17)15(21)10-14(24-18)11-6-4-3-5-7-11/h3-10,15,21H,1-2H3/t15-/m1/s1 # SMILES : COc1ccc(c2c1n1[C@H](O)C=C(Sc1n2)c1ccccc1)OC # Smarts: Unknown # Reference code: GEJJEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.56985006 46.99857325 37.35753480 H 31.12348988 46.10581379 37.35622541 H 31.00041197 47.70250807 36.53945925 O 29.87489213 50.46462859 39.98312582 H 30.01481613 51.34616766 40.36978467 O 30.93839802 47.75902642 38.62984802 C 32.52905470 48.80201213 40.05796201 N 31.70356719 49.34305607 41.04408415 C 30.25450319 49.50182557 40.97610157 H 29.84199292 48.56055837 40.59683669 C 32.24996403 48.06303502 38.89366406 S 32.04501026 50.71161250 43.42123009 C 29.67194655 49.85886934 42.30547109 H 28.58874432 49.75081313 42.36418503 C 30.30987854 50.41895959 43.35497730 C 29.60674996 50.83985587 44.58866019 C 28.60715652 50.02649752 45.14734971 H 28.38176287 49.06460071 44.68750052 C 27.92823098 50.42654459 46.29618200 H 27.15946745 49.78045259 46.71989538 C 28.24134053 51.63962989 46.91271024 H 27.71266183 51.94891820 47.81397752 C 29.24110137 52.44972063 46.37250664 H 29.49158790 53.39897780 46.84559706 C 29.92057796 52.05374091 45.22172403 H 30.68814598 52.70096146 44.79645444 H 33.20094342 47.11778123 37.21008534 O 36.18114970 49.10122637 40.10146678 C 33.84259269 49.13661550 40.44621483 C 33.34635998 47.69043611 38.12321313 C 34.66895560 48.02234575 38.49540889 H 35.47706218 47.69331789 37.84621291 C 34.94525527 48.73968090 39.65489876 C 37.29585810 48.70608484 39.31381761 H 38.17971832 49.08583207 39.83599946 H 37.25386800 49.14382888 38.30274767 H 37.36511433 47.60888535 39.23043871 C 32.56404724 49.95939623 41.93740528 N 33.83606085 49.85562763 41.62712270 NAME = C15H16N2O3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H16N2O3S/c1-12-7-9-14(10-8-12)21(20)16-15(11-17(18)19)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,21+/m1/s1 # SMILES : O=N(=O)C[C@H](c1ccccc1)N[S@@](=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: MAXHAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.10563504 28.02122531 16.83799788 C 20.19432907 26.63575858 16.90848932 C 19.41939698 25.90398967 17.82272014 C 19.49146690 24.40191183 17.85422567 H 20.69591526 28.57497186 16.10800661 H 20.86513515 26.10836186 16.22910033 H 18.94708692 23.97220632 16.99976537 H 20.52838268 24.04601028 17.78908335 C 18.56351986 26.60506804 18.68076764 H 17.96137220 26.05443258 19.40512608 H 19.04607705 23.99532057 18.77030569 S 19.13636760 30.49835238 17.66279722 C 17.05029719 29.46207102 14.44152697 N 17.72597163 28.11055500 14.50661281 N 18.50975834 30.62985672 16.06463540 O 18.13596879 30.86737044 18.70654855 O 18.72174433 27.93638110 13.80729251 C 17.12055049 30.19481348 15.79129204 C 16.12792374 31.34518408 15.83707747 C 15.33620082 31.52827869 16.97638876 C 14.44126596 32.59430952 17.05370679 C 14.32926591 33.49630044 15.99401375 C 15.11974462 33.32718040 14.85677615 C 16.01282992 32.25772535 14.77853359 C 19.22232961 28.69120532 17.68730567 C 18.46629508 27.99554921 18.62592661 H 16.00508312 29.25365044 14.18486069 H 17.54614256 30.01011836 13.63594246 H 16.84391604 29.46866828 16.56881339 H 18.66969881 31.59175734 15.75893210 H 15.44751154 30.84400230 17.81722954 H 13.83342632 32.72417567 17.94890730 H 13.63086685 34.33060963 16.05542093 H 15.04080355 34.02779832 14.02561181 H 16.62096419 32.14259208 13.87945738 H 17.81118829 28.55195137 19.29637957 NAME = C21H14N2O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C21H14N2O/c24-20-12-11-19(16-8-5-13-22-21(16)20)23-17-9-3-1-6-14(17)15-7-2-4-10-18(15)23/h1-13,24H # SMILES : Oc1ccc(c2c1nccc2)n1c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: MAXRIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.66319459 45.92564343 56.76057925 N 40.93903215 51.27892207 49.24443697 C 41.48725917 48.93811195 49.13317477 C 40.93304592 50.12398868 48.59910502 H 41.44512569 48.01652660 48.55434831 H 40.46894291 50.11902674 47.61030020 O 40.90150675 53.61364372 50.50453694 C 41.45547813 48.60688268 54.64937280 C 41.10435361 47.67905770 55.62812316 C 42.03960202 52.70263980 52.40212034 C 41.48237288 52.57841806 51.14249806 C 41.51173349 51.31372830 50.47505197 C 42.10802898 50.18196428 51.10333430 C 42.07344631 48.96494396 50.38083971 H 40.60180651 53.22819926 49.64515439 H 40.78440071 49.41823489 54.36998503 H 40.13742679 47.76862991 56.12292432 H 42.01676904 53.66516172 52.91006081 H 42.51022946 48.06702089 50.81684060 C 43.21099184 46.48723892 55.37409244 C 43.59059940 47.40311299 54.38573643 C 45.95787309 46.84122144 53.41572157 C 46.89729324 47.26881360 52.48066327 H 43.87701577 45.67136210 55.65609224 H 46.15242955 45.96470749 54.03428483 H 47.83332457 46.72327011 52.36576453 N 43.28935325 49.23413113 53.04228641 C 42.70254523 48.45775966 54.03999410 C 44.75962886 47.55242255 53.55046959 C 46.65467385 48.39965222 51.68073267 C 45.47263699 49.12912844 51.79406388 C 44.53546739 48.69311360 52.73262883 C 42.68457881 50.34563146 52.39465615 C 42.64081609 51.58292480 53.01192832 H 47.40666413 48.71482193 50.95758894 H 45.28671209 50.00722593 51.17667190 H 43.08753272 51.68571916 54.00052126 NAME = C13H12FNO2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H12FNO2S/c1-10-5-7-13(8-6-10)18(16,17)15-12-4-2-3-11(14)9-12/h2-9,15H,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)F # Smarts: Unknown # Reference code: AZETAB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.37321605 29.88805657 17.26816634 S 20.56765392 26.77915967 15.86014585 O 21.25828314 25.83409405 16.70759047 O 19.91792134 26.38136672 14.63014127 H 20.73980763 26.67822962 18.93528802 N 19.31038062 27.45722989 16.77487572 C 20.30013077 27.67003692 19.00530891 C 19.13798109 30.20447581 19.26121663 C 18.95872845 29.47315664 18.08910431 C 19.53620508 28.20168379 17.95732594 C 21.66808797 28.13799632 15.53082934 C 21.43258000 28.95821638 14.42353885 H 20.62213486 28.72033876 13.73584693 C 22.25557294 30.05819275 14.20552132 H 22.07819356 30.69380455 13.33668254 C 23.31162342 30.36167946 15.07979975 C 24.20810173 31.54117432 14.81931047 H 23.63686593 32.41029112 14.46760086 H 24.76060313 31.83439409 15.72005124 H 24.94802950 31.30365489 14.04006174 C 23.52394569 29.52298478 16.18181659 H 24.34045435 29.73923114 16.87191353 C 22.71391784 28.41303537 16.41402789 H 22.89330753 27.75806261 17.26402105 H 18.64252913 27.88899599 16.13735459 F 21.22708943 27.92921738 21.15240531 C 20.47723493 28.44173078 20.14470672 C 19.91104088 29.70110818 20.30793028 H 20.07377334 30.25840638 21.22797291 NAME = C17H19NO4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H19NO4/c1-3-22-17(20)15-12-6-4-5-7-13(12)18-10-11(16(19)21-2)8-9-14(15)18/h8-10H,3-7H2,1-2H3 # SMILES : CCOC(=O)c1c2ccc(cn2c2c1CCCC2)C(=O)OC # Smarts: Unknown # Reference code: GESYEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 23.31619232 17.04884896 17.00942353 C 23.32910260 17.79204122 15.86687542 H 22.47432411 18.43644833 15.68752977 C 24.39605581 17.70173290 14.99961052 C 25.47832797 16.82853578 15.30284781 H 26.30864826 16.77412826 14.60205618 C 25.46058624 16.07596140 16.45434615 H 26.26734046 15.39614590 16.71625034 C 24.37022100 16.16668242 17.34103083 C 24.02996206 15.56256749 18.56525945 C 22.75696873 16.09044436 18.95836141 C 21.90346205 15.79037634 20.15384308 H 21.90119013 14.71107434 20.35369017 H 22.35626606 16.24874241 21.04944833 C 20.47071375 16.30977734 19.95526005 H 19.93301174 15.63824002 19.26557156 H 19.92861345 16.27310837 20.91078889 C 20.44467468 17.73497680 19.39094804 H 20.98777365 18.40598929 20.07571272 C 21.09592855 17.80617054 17.99826836 H 20.39324089 17.43229393 17.23095523 H 21.30245812 18.85694172 17.73495599 C 22.34808881 16.99970527 18.00029322 C 24.89121076 14.59701955 19.23577781 O 25.95953111 14.18151216 18.80622823 O 24.36339877 14.19196683 20.43566749 C 25.15847832 13.24607791 21.19038268 H 24.42154122 12.66775931 21.76222212 H 25.67885387 12.58070981 20.48974829 C 26.14139406 13.95279727 22.10869020 H 25.62170632 14.64817729 22.78076570 H 26.88596017 14.51149881 21.52868123 C 24.44198309 18.49631988 13.74921175 O 25.35360007 18.46244812 12.94397302 O 23.33715615 19.28179655 13.59494995 C 23.32564143 20.07854962 12.39573208 H 22.38688488 20.63864965 12.42712088 H 23.36318705 19.43885768 11.50519389 H 24.18267802 20.76326963 12.37724462 H 26.67292553 13.21399350 22.72466178 NAME = C18H16N2O(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H16N2O/c1-12-6-8-13(9-7-12)17-10-18(21-20-17)15-11-19-16-5-3-2-4-14(15)16/h2-9,11,18-19H,10H2,1H3/t18-/m0/s1 # SMILES : Cc1ccc(cc1)C1=NO[C@@H](C1)c1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: MEBGIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.18465725 22.22784336 29.04722539 N 28.57499679 24.92958763 30.43574517 C 30.74827611 24.82588752 29.57047176 H 31.58693109 24.51683561 30.21076401 C 29.47364492 24.12158249 29.97077678 C 29.23129945 22.68581790 29.86276522 C 28.00032146 22.12071917 30.25424849 H 27.22158302 22.77500281 30.64332086 C 27.78279016 20.75582226 30.14531112 H 26.82067464 20.34310708 30.45488392 C 28.77253422 19.89084326 29.64400528 C 29.99153456 20.45415985 29.25619416 H 30.77911999 19.80967495 28.86231448 C 30.22142306 21.82622298 29.36162117 C 28.51826844 18.41206911 29.53265343 H 29.38561482 17.88492749 29.11691064 H 27.65448870 18.20326411 28.88470567 H 28.29499299 17.97069311 30.51503403 N 30.66981426 28.84323965 27.12004554 H 31.01866374 29.71713217 26.75153704 C 30.29941964 27.13720261 28.54695250 C 29.58919252 26.86883599 27.31979874 C 28.75045611 25.83225715 26.87187038 H 28.50238835 24.99267400 27.52011582 C 28.21974245 25.90331292 25.58954264 H 27.56788687 25.10537006 25.23489698 C 28.49893045 26.99142009 24.73920787 H 28.06389346 27.01678159 23.74049971 C 29.31433649 28.03802994 25.15580416 H 29.52428244 28.88534570 24.50249282 C 29.84839055 27.96224097 26.44449916 O 29.02304928 26.23227727 30.42328662 C 30.93284459 28.34934124 28.37785385 H 31.56177935 28.89970189 29.07012937 C 30.37138656 26.30214507 29.77501841 H 31.01978602 26.79115230 30.51424394 NAME = C17H18N6O6S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H18N6O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[N]C(=N[C]2SCc1ccc(cc1)N(=O)=O)N # Smarts: Unknown # Reference code: GEXGAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.21297777 36.51136762 31.16228681 O 25.44015076 37.31245666 30.27379555 H 25.57199322 36.00194704 31.90106494 H 25.18621024 36.72699503 29.53577333 H 26.74093354 37.29832669 33.92531859 N 31.35193922 34.81867072 28.71416011 H 26.05453525 34.16167302 29.35534246 S 33.64146399 32.89281631 30.01250705 N 31.90507373 33.24714151 32.03617738 N 30.53549645 33.43442092 33.88611970 N 29.89268616 34.58233369 31.98127785 C 30.78887372 33.77736133 32.58773398 C 30.20036974 34.83073711 30.70471064 C 31.32907132 34.35171966 30.01525547 C 32.19169931 33.53251482 30.76535959 C 34.40224619 32.00860613 31.41624605 C 34.97279892 32.88289158 32.50317291 C 35.85931310 33.92918042 32.21248716 C 36.40146224 34.70744190 33.22927048 C 36.04752619 34.43068279 34.54851991 C 35.17105451 33.39690182 34.87064902 C 34.63719542 32.63062447 33.84046645 N 36.61439750 35.25642836 35.63563511 H 29.83640628 33.97023776 34.38783545 H 31.30986538 33.05579133 34.41446958 H 27.37028111 34.67391123 31.01468575 H 35.19725835 31.42256816 30.93206179 H 33.66499222 31.30954212 31.82647375 H 36.11508459 34.14663936 31.17544448 H 37.08978711 35.52300428 33.02081625 H 34.92090452 33.21450705 35.91318897 H 33.94122937 31.82387671 34.07041981 O 36.26753502 34.99618046 36.79069432 C 30.27282537 35.55708315 28.62313841 H 29.95084529 36.09749763 27.73743053 N 29.51848831 35.60556540 29.79039659 C 28.29271778 36.35938374 29.98629008 C 27.06748389 35.50622645 30.36574925 C 27.26551280 37.38937453 31.84691727 C 27.59303807 37.01171680 33.28962638 O 28.47491766 37.28791232 31.03262526 O 27.81759124 35.62625185 33.49123148 O 37.39913670 36.15424179 35.32187985 H 28.09122317 36.86150176 29.02248377 H 26.93274592 38.43885722 31.81230820 H 28.46183126 37.61725956 33.60711781 H 28.58727062 35.34220216 32.92656286 NAME = C16H19BrO3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H19BrO3/c1-4-5-12(2)16(19,15(18)20-3)11-10-13-6-8-14(17)9-7-13/h4-12,19H,1-3H3/b5-4+,11-10+/t12-,16-/m1/s1 # SMILES : C/C=C/[C@H]([C@@](C(=O)OC)(/C=C/c1ccc(cc1)Br)O)C # Smarts: Unknown # Reference code: MEGGIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 78.50805715 72.32701613 66.55541743 H 77.53114897 73.24511422 65.38416389 H 76.79290163 72.59056263 66.86440486 H 77.32828333 82.76883885 67.12148999 C 77.37325493 80.23604324 67.93139551 H 77.12932062 80.43956983 66.88617627 C 77.20483232 77.79402249 67.34929102 C 78.43582275 76.80801606 67.36608003 C 78.11241399 75.54356022 66.62135289 H 77.93646597 75.65256269 65.54573489 C 78.02283229 74.33186167 67.18150828 H 79.51908832 77.78270215 65.74598148 C 75.94989233 77.02370280 67.80480238 O 76.95973380 78.24365253 66.02964178 H 76.05858976 77.92443434 65.81552879 O 74.97595383 76.88490320 67.08740344 Br 78.34067009 85.30901303 71.32015201 C 77.54718567 82.68564168 68.18694159 C 77.76288973 83.84602944 68.92752716 H 77.71342409 84.82400699 68.45249430 C 78.04278555 83.73537339 70.28725715 C 78.10657577 82.48535979 70.90701513 H 78.32308990 82.41296099 71.97130425 C 77.88869385 81.33871978 70.15180775 H 77.93821863 80.37130307 70.65144420 C 77.60577590 81.40891351 68.77407150 C 77.44086518 78.94735458 68.29908981 H 77.68979656 78.65535024 69.32136280 H 78.61500523 76.55313975 68.42205369 H 78.20029736 74.24275362 68.25969797 C 74.93297666 75.74998557 69.50437132 H 75.18100462 75.45259487 70.52646113 H 74.80700339 74.86864632 68.86384052 H 74.01399819 76.34753408 69.48565003 O 76.05714441 76.53585079 69.05051153 C 79.67897126 77.50082681 66.79434707 H 80.53995400 76.82219157 66.84151156 H 79.92250939 78.41224615 67.35603453 NAME = C13H16Br2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H16Br2/c14-3-8-1-10(8)5-12(10)7-13(12)6-11(13)2-9(11)4-15/h8-9H,1-7H2/t8-,9-,10-,11-,12-,13-/m1/s1 # SMILES : BrC[C@H]1C[C@]21C[C@]12C[C@]21C[C@]12C[C@@H]1CBr # Smarts: Unknown # Reference code: MEKWEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.86923605 30.43204783 33.15769829 H 34.55527202 30.07520225 32.67575108 Br 32.33779007 36.43713665 25.56057725 C 33.83873541 34.00930751 26.02364361 C 34.25663761 33.94692910 27.44606873 C 33.64910196 33.62617071 28.73230144 C 33.60530489 32.50617770 29.66880101 C 34.26357836 32.10510423 30.90677068 C 35.29943812 32.62482486 31.82963152 C 34.16841888 31.11798689 29.77650634 C 32.31935193 33.15986839 29.24947085 C 34.39179851 34.92335744 28.58097758 C 35.14325971 33.30783721 26.44495725 C 33.93585376 35.28932636 25.26377289 H 33.02139040 33.35032872 25.72292480 H 35.48125985 33.69881796 31.85658117 H 35.07928805 30.88849123 29.22076935 H 33.46700729 30.28724835 29.87545641 H 31.80322984 33.78709764 29.97871130 H 35.36607761 35.01162707 29.06475000 H 33.80886121 35.84434342 28.53052627 H 35.16418617 32.22012835 26.37704622 H 36.08462705 33.79898050 26.19467479 H 33.97030570 35.14645180 24.17942625 H 34.78245091 35.90189919 25.58894844 Br 34.45233579 31.00109934 35.00163242 C 33.95964737 32.12712287 32.36995769 C 33.88716342 30.83000403 33.10188895 H 33.26238079 32.89562295 32.71005382 H 36.17522511 32.00727522 32.03399556 NAME = C14H15ClO3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H15ClO3/c1-5-6-3-7-8(5)12(16)14(4-15)10(7)9(6)11(14)13(17)18-2/h6-11H,1,3-4H2,2H3/t6-,7+,8-,9+,10-,11-,14-/m0/s1 # SMILES : COC(=O)[C@@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]2[C@]1(CCl)C(=O)[C@H]4C3=C # Smarts: Unknown # Reference code: MEKYEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 25.05126427 34.43119840 35.35812590 O 29.18552434 35.61110275 30.55295653 O 27.80373104 33.82690087 30.83901308 C 27.16621926 34.92490243 33.67184234 C 27.71915346 35.67304384 32.40057533 H 26.89856760 36.30036143 32.01366567 C 28.22821806 34.90069745 31.20717997 C 27.81888447 36.04391807 34.54146764 H 27.13585314 36.74519813 35.03129361 C 25.67803384 34.67415082 33.68008601 H 25.12094149 35.52294132 33.26800522 H 25.44271255 33.76216364 33.11951613 C 27.97454828 33.66440403 34.04818333 C 28.62050649 36.56189658 33.29935152 H 28.57968273 37.63429150 33.07669794 H 28.93032879 34.76958034 28.64785276 H 30.97080361 32.78352834 32.89659571 C 28.92181874 35.44409431 35.45076921 C 30.19792753 34.62840082 33.59296513 C 29.27230661 34.12611828 34.70759200 H 29.71617780 33.32713500 35.31033698 C 30.08440999 36.13298413 33.61918723 H 30.83744190 36.64830823 33.01481683 C 29.72187531 34.96264069 29.38226717 H 30.46344491 35.65656282 28.97699265 H 30.19221776 34.01013587 29.65772188 C 30.11425356 36.37182007 35.15111054 H 29.91893142 37.41727531 35.42983751 H 31.05621903 36.04613849 35.61172821 C 30.96120647 33.86950994 32.80424993 H 31.59703561 34.31419867 32.03866832 H 28.63641794 35.31291770 36.49940210 NAME = C15H14N2O3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H14N2O3/c1-20-14-8-3-2-7-13(14)15(19)17-16-10-11-5-4-6-12(18)9-11/h2-10,18H,1H3,(H,17,19)/b16-10+ # SMILES : COc1ccccc1C(=O)N/N=C/c1cccc(c1)O # Smarts: Unknown # Reference code: MENBUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.87166518 28.77568802 23.94639044 H 13.01395169 29.16940179 26.26459883 O 17.90263611 31.18306647 23.31143068 C 13.93851288 29.63810775 25.92739908 C 15.59795110 30.03147405 24.23841401 H 16.00413373 29.88647990 23.23804348 C 16.33521646 30.86693355 25.08945504 C 17.59114151 31.43573114 24.46639063 H 16.00133264 31.19575949 29.13875847 C 15.83241352 31.07706586 26.39756139 C 14.64196202 30.46301206 26.80404861 H 14.25478767 30.62355574 27.80727586 O 23.63347762 34.55856078 22.44664752 H 24.46098801 35.05887090 22.36676165 N 18.35593029 32.25076261 25.28744750 N 19.49667608 32.81076289 24.83923599 C 20.14605069 33.55158273 25.67288381 C 21.39238282 34.21283262 25.30806865 C 21.94525389 34.07761201 24.02458670 H 21.44209019 33.46848550 23.27556306 C 23.13834346 34.72438921 23.71345828 C 23.79357104 35.51145156 24.67368626 H 24.72901547 36.01542374 24.42142448 C 23.24247846 35.64415498 25.94700825 O 16.54822330 31.89617382 27.24079537 H 18.02743547 32.41777560 26.24412010 C 16.05703725 32.12986556 28.56015913 H 16.78177476 32.80343143 29.02813849 H 15.06950999 32.61436219 28.53990501 H 19.78179548 33.71529444 26.70312544 H 23.75213198 36.25559987 26.69139956 C 22.04951568 35.00204297 26.26969462 H 21.62092490 35.10763632 27.26669317 NAME = C14H14O2S2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H14O2S2/c15-17(13-7-3-1-4-8-13)11-12-18(16)14-9-5-2-6-10-14/h1-10H,11-12H2/t17-,18+ # SMILES : O=[S@](c1ccccc1)CC[S@@](=O)c1ccccc1 # Smarts: Unknown # Reference code: MEPSOX02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.60912125 17.15295558 14.82864768 C 11.46822542 17.33433517 17.49757612 C 10.22147273 17.92010463 17.29125878 C 9.45188435 18.28579189 18.39783537 C 9.92863015 18.05862406 19.69000596 C 11.17554937 17.45640103 19.88271828 C 11.94922405 17.08286755 18.78443159 H 9.87672176 18.07698008 16.26863789 H 8.47615002 18.74824596 18.24877725 H 9.32539928 18.34410625 20.55143984 H 11.54456921 17.27274464 20.89152844 C 13.22142997 19.51506038 16.03465186 H 14.05685602 21.02299021 13.27152097 H 12.70321803 19.67575564 15.07924281 H 12.53625286 19.77731281 16.85233174 H 14.43755375 17.84668717 15.35231135 C 13.75237664 18.10893961 16.16999123 H 12.91695059 16.60100979 18.93312213 H 14.27058858 17.94824435 17.12540028 C 15.50558119 20.28966483 14.70706697 C 16.75233388 19.70389537 14.91338431 C 17.52192226 19.33820812 13.80680772 C 17.04517646 19.56537595 12.51463713 C 15.79825723 20.16759897 12.32192481 C 15.02458255 20.54113245 13.42021150 H 17.09708485 19.54701992 15.93600520 H 18.49765659 18.87575406 13.95586584 H 17.64840733 19.27989377 11.65320325 H 15.42923740 20.35125537 11.31311464 S 14.54821412 20.80391299 16.16389811 O 15.36468536 20.47104441 17.37599541 NAME = C19H13BrOS:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C19H13BrOS/c1-22-19-17-15-9-8-14(20)11-13(15)7-10-16(17)21-18(19)12-5-3-2-4-6-12/h2-11H,1H3 # SMILES : CSc1c(oc2c1c1ccc(cc1cc2)Br)c1ccccc1 # Smarts: Unknown # Reference code: MEQLOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.99093508 31.04598104 37.26635681 H 32.40686446 31.24555834 38.16471888 C 32.72757642 29.91014923 36.49724859 H 31.94010603 29.21720230 36.79283406 C 33.48690566 29.66546444 35.35148606 H 33.29907479 28.77497921 34.75170585 C 34.49806680 30.54389141 34.97097762 H 35.09083764 30.33555146 34.08394537 H 34.90931775 33.36129541 30.81663882 C 33.99550493 31.93203908 36.89048680 H 34.19087610 32.81903265 37.49001423 C 35.14759999 33.68493663 31.83700879 H 34.21919372 33.84772188 32.39507195 H 39.74126940 35.40811932 30.73031647 Br 41.45605729 37.64596183 31.64496879 S 36.10770081 32.32868504 32.58578597 O 36.26682801 33.43190463 36.39783494 C 40.18732658 36.52965687 32.53122104 C 39.94622590 36.70341940 33.87549002 C 39.00375501 35.88090710 34.54238409 C 38.77257767 36.04682632 35.94093151 H 39.33177997 36.81812718 36.47033406 C 37.87528850 35.25601109 36.62343936 H 37.69701575 35.36684972 37.69164955 C 37.18835124 34.29255829 35.87434602 C 37.35027901 34.07670778 34.50545894 C 38.29858079 34.87586467 33.79239678 C 38.59445905 34.72803728 32.41652976 H 38.09575690 33.94204855 31.85107220 C 39.52109720 35.53672304 31.78829377 C 36.43081411 33.01094927 34.17671430 C 35.80008706 32.65109971 35.35963446 H 35.73314945 34.61112675 31.79426383 H 40.47788617 37.46881909 34.43933032 NAME = C12H19NO2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H19NO2/c14-10-4-1-3-9-6-8-13-11(15)5-2-7-12(9,10)13/h9-10,14H,1-8H2/t9-,10-,12+/m1/s1 # SMILES : O=C1CCC[C@@]23N1CC[C@H]3CCC[C@H]2O # Smarts: Unknown # Reference code: MEQREG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.02300348 31.14539897 37.67304634 O 31.93069782 29.60001030 35.07853041 C 28.40712275 28.69226608 34.22650295 H 27.86143112 29.63540652 34.07950059 H 28.00833678 27.99645883 33.47474865 C 29.90409891 28.90787345 33.99582339 H 30.38321098 27.96591522 33.68509639 H 30.09655910 29.61716340 33.18002045 N 30.10457548 29.44146130 36.41395409 C 30.94557289 29.51582114 37.62643032 H 31.78507175 28.81618613 37.50535628 H 31.38546066 30.51531325 37.74778214 C 30.00559967 29.13648442 38.77622318 H 29.63533251 30.03626737 39.28178587 H 30.51156710 28.51290558 39.52395650 C 28.85049126 28.37967188 38.09763134 H 29.20384879 27.35707325 37.88128138 C 27.55672699 28.27895711 38.91372294 H 27.79388338 27.89399657 39.91731662 H 26.89752708 27.52663450 38.44911763 C 26.80644036 29.60953181 39.00799982 H 25.85659587 29.46647023 39.54286487 H 27.38461324 30.33853710 39.59417689 C 26.53936997 30.17695064 37.61295482 C 27.82059862 30.38139015 36.80557404 H 27.54233980 30.66290391 35.77432998 C 28.69942665 29.08039813 36.72047543 C 28.14889921 28.14779388 35.63263088 H 27.07400983 27.98432963 35.79325471 H 28.63554400 27.16505492 35.74187763 C 30.72663857 29.36484568 35.19423823 O 28.51948669 31.47958594 37.40151822 H 29.34707688 31.58504511 36.90363905 NAME = C6H4B2O4:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C6H4B2O4/c1-3-5(11-7-9-3)2-6-4(1)10-8-12-6/h1-2,7-8H # SMILES : B1Oc2c(O1)cc1c(c2)OBO1 # Smarts: Unknown # Reference code: AGAFAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.14857514 19.18146611 24.17500602 O 19.01085649 20.84190796 26.47375021 C 19.87044543 20.84897152 25.38997950 O 20.52893756 22.55285001 26.73250989 B 19.43494123 21.89243651 27.27864787 C 20.79455210 21.89049247 25.54747176 H 18.92425232 22.18958086 28.30849845 O 21.13506244 19.60474999 22.19149011 B 22.22905877 20.26516349 21.64535213 C 20.86944790 20.26710753 23.37652824 H 22.73974768 19.96801914 20.61550155 O 22.65314351 21.31569204 22.45024979 C 21.79355457 21.30862848 23.53402050 C 21.79860682 22.16827083 24.62675012 H 22.51542486 22.97613389 24.74899398 NAME = C16H20O3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H20O3/c1-9-12-13(19-14(9)16(2,3)4)10-7-5-6-8-11(10)18-15(12)17/h5-9,12-14H,1-4H3/t9-,12-,13-,14-/m0/s1 # SMILES : O=C1Oc2ccccc2[C@H]2[C@@H]1[C@H](C)[C@H](O2)C(C)(C)C # Smarts: Unknown # Reference code: MESNII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.69491867 30.60940378 24.32722936 C 10.37784271 30.21305867 24.50680482 C 9.40682032 31.09398003 24.03170861 H 9.72140439 32.01426492 23.54207854 C 8.06132834 30.77521650 24.19910455 H 7.29834866 31.46082650 23.83148431 C 7.69005235 29.58427885 24.82954714 H 6.63729495 29.33618389 24.95732056 C 8.67546990 28.71408520 25.29104444 H 8.39959198 27.78057348 25.78355583 C 10.03170876 29.01796369 25.14125993 C 11.11617414 28.11838663 25.63555829 H 10.79876561 27.06057487 25.53956635 H 13.10965138 25.64467487 25.48661843 H 14.60764909 25.94747964 26.38171446 C 12.69890473 27.81455630 27.29271418 H 12.52335858 26.77543026 27.64029921 C 13.47638576 27.75419326 25.94137524 H 14.34488923 28.42353703 25.96211672 C 12.45661284 28.31671276 24.92312693 H 12.49325989 27.76370310 23.97054683 C 12.75655028 29.76506794 24.56544242 O 13.86872671 30.21278628 24.42953487 C 13.95257430 26.34379672 25.59428159 H 14.52140570 26.33923383 24.65465711 C 13.36192816 28.58833366 28.45512153 C 14.69999090 27.91038586 28.79677729 H 14.56188847 26.84594601 29.03788623 H 15.15516273 28.39219508 29.67296126 H 15.42207254 27.98172348 27.97157457 C 12.42865077 28.50913527 29.67775796 H 12.23708531 27.46425286 29.96348246 H 11.46270141 28.98517161 29.46987150 H 12.88303256 29.01533346 30.54096389 C 13.59482966 30.06272548 28.08477598 H 14.00508199 30.60684078 28.94666054 H 12.65412363 30.54785863 27.79539231 H 14.30569998 30.17844264 27.25594867 NAME = C24H20N2O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C24H20N2O3/c1-16-25-22-13-6-5-12-21(22)23(26-16)29-15-19(24(27)28-2)14-18-10-7-9-17-8-3-4-11-20(17)18/h3-14H,15H2,1-2H3/b19-14+ # SMILES : COC(=O)/C(=C/c1cccc2c1cccc2)/COC1=[N]=C(C)[N]c2c1cccc2 # Smarts: Unknown # Reference code: GIPSAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.84642971 31.92974512 34.93649115 H 34.92711755 31.87413678 35.53307147 H 35.75336876 31.32579953 34.02950019 H 36.68734438 31.58014371 35.54826707 O 36.19453646 33.90948687 36.65324806 O 36.07661411 33.27497649 34.47851199 H 40.59100997 35.93851255 36.08069082 C 36.71701359 36.60532501 36.01002624 H 36.19764157 36.34891998 36.94051088 H 36.40694443 37.60675163 35.68786199 C 36.45270841 35.57611643 34.95517024 C 36.34816729 35.85115688 33.63174890 H 36.04900014 35.02125436 32.98902912 C 36.57829736 37.12977931 32.96098076 C 37.66989990 37.92839713 33.28875968 H 38.35794002 37.59580104 34.06429961 C 37.93759596 39.12695231 32.59910548 H 38.80767121 39.72021922 32.87901788 C 37.11775582 39.53591670 31.57076708 H 37.32481092 40.46048639 31.03000647 C 35.99177801 38.76126069 31.19218724 C 35.13338089 39.17238944 30.13997547 H 35.36046857 40.10142855 29.61502591 C 34.03275090 38.42242211 29.78803192 H 33.38154094 38.74973045 28.97784985 C 33.74160593 37.23005273 30.48632700 H 32.86292978 36.64547915 30.21398918 C 34.55470111 36.80513197 31.51689927 H 34.29710415 35.89696659 32.06039505 C 35.70769903 37.54099566 31.89258475 O 38.15221745 36.61566435 36.27318994 C 38.58901581 37.50456894 37.18227782 C 38.26459094 39.19807107 38.68899332 C 40.42174290 38.49354412 38.38208616 C 40.93733374 36.67680407 36.80240763 C 39.99922847 37.52388278 37.42837879 C 37.26310336 40.09058204 39.35798804 H 37.76385350 40.77492921 40.04847733 H 36.70411071 40.66489811 38.60618081 H 36.52595816 39.48718365 39.90612231 N 37.74526868 38.30866229 37.78464957 N 39.53697519 39.33008141 39.00967087 C 41.80097856 38.58688199 38.68314205 H 42.11384149 39.33106027 39.41442642 C 42.70696262 37.75073186 38.06018053 H 43.76780300 37.82940048 38.29936097 C 42.27825100 36.79142573 37.11691091 H 43.00870644 36.13938505 36.63869821 NAME = C16H15BrO4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H15BrO4/c1-21-15(19)16(20,12-5-3-2-4-6-12)14(18)11-7-9-13(17)10-8-11/h2-10,14,18,20H,1H3/t14-,16-/m0/s1 # SMILES : COC(=O)[C@@]([C@H](c1ccc(cc1)Br)O)(c1ccccc1)O # Smarts: Unknown # Reference code: MEVBUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.38255020 23.00175503 22.53423530 C 20.10774322 21.93561503 23.06202903 H 20.48236349 21.14782499 22.41119154 C 20.33346191 21.89168033 24.43788351 H 20.89626850 21.05734315 24.85947239 H 20.51630854 21.82780148 27.00822702 C 24.14568509 22.18101113 25.55378442 H 24.97037525 22.82536714 25.87918108 H 23.91294676 22.38842880 24.50239422 H 24.39868131 21.12723958 25.69551461 C 21.94747168 22.42196328 29.23628532 H 22.03724804 21.55425428 28.58435116 C 22.22943001 22.27962702 30.59387516 H 22.52518085 21.30479786 30.98210463 H 18.25017135 22.61103685 27.21815300 O 22.97667742 22.40646110 26.37488325 C 19.85182123 22.89654707 25.28558095 C 19.11699344 23.95267745 24.72783702 H 18.73371591 24.73527565 25.38015324 C 18.87977018 24.01047203 23.35558172 H 18.31126760 24.83390794 22.92729437 C 20.13292532 22.83540880 26.77128218 C 21.23493901 23.85868070 27.22378512 C 22.50117188 23.65973213 26.36244165 C 21.56377225 23.66553016 28.71502612 C 22.13397352 23.37643752 31.45217363 H 22.35409774 23.26365562 32.51369324 C 21.75266944 24.61536103 30.93880796 H 21.66973475 25.47904017 31.59889255 C 21.46958086 24.75962976 29.57986020 H 21.15922976 25.72032060 29.17616450 O 18.98909429 23.13356823 27.56694744 O 22.99331647 24.57661345 25.73063254 O 20.78789679 25.17331854 26.97511843 H 21.45510211 25.55745800 26.36768853 NAME = C4H5NO2S:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C4H5NO2S/c1-8(6,7)4-2-3-5/h2,4H,1H3/b4-2+ # SMILES : N#C/C=C/S(=O)(=O)C # Smarts: Unknown # Reference code: JIRJID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.67824753 9.71480485 14.92316256 H 16.68390447 9.60334558 16.11039168 C 15.55556374 9.75115628 17.88347520 C 15.68620774 9.67940881 16.55158180 H 14.60107655 9.84724777 18.40103074 S 17.01574611 9.82483821 18.90944488 O 18.17926255 9.67482862 18.05238599 O 16.85885124 10.98974260 19.76300910 C 16.86583142 8.35687569 19.92396661 H 17.72267307 8.38214388 20.60835536 H 16.91062404 7.46927972 19.28471759 H 15.92991433 8.40210378 20.49103061 NAME = C19H13Br2N3O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H13Br2N3O2/c20-12-4-8-14(9-5-12)22-18(25)16-2-1-3-17(24-16)19(26)23-15-10-6-13(21)7-11-15/h1-11H,(H,22,25)(H,23,26) # SMILES : O=C(c1cccc(n1)C(=O)Nc1ccc(cc1)Br)Nc1ccc(cc1)Br # Smarts: Unknown # Reference code: MEWNEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.01686780 43.78866545 48.45096344 C 21.97378614 42.39143033 48.47059566 H 21.09066887 41.90164926 48.87561149 O 19.84508087 43.98577212 49.44267532 N 21.01365809 45.91460395 48.91728415 H 21.91173073 46.17055467 48.50902902 C 20.16291828 46.95496683 49.30697786 C 20.61408998 48.27071100 49.10924289 H 21.59671531 48.44612426 48.66709325 C 19.82590135 49.35777921 49.46927017 H 20.18477116 50.37280166 49.31151773 C 18.57104438 49.12995121 50.03399145 C 18.89736337 46.74159530 49.87739048 Br 17.48213599 50.61229060 50.52950409 C 18.10766043 47.83173956 50.23800386 H 17.12703275 47.66387981 50.67925312 H 18.54408248 45.72648256 50.03277638 O 26.28484714 43.98576506 46.49723269 N 23.06497330 44.47552928 47.96997408 C 25.29566648 44.55975658 46.94633630 C 24.11309290 43.78866207 47.48901966 C 24.15621060 42.39142691 47.46947624 H 25.03934025 41.90164264 47.06449166 C 23.06500893 41.68604049 47.97006192 H 23.06502643 40.59631983 47.97010442 Br 28.64788050 50.61229642 45.41063384 N 25.11629238 45.91459879 47.02267292 H 24.21822315 46.17054896 47.43093590 C 25.96704312 46.95496296 46.63300701 C 25.51587307 48.27070579 46.83075472 H 24.53323766 48.44611493 47.27288338 C 26.30407690 49.35777611 46.47076840 H 25.94520925 50.37279785 46.62853040 C 27.55894896 49.12995120 45.90607878 C 28.02232996 47.83174111 45.70205083 H 29.00296737 47.66388492 45.26082213 C 27.23260972 46.74159443 46.06261964 H 27.58587912 45.72648099 45.90720962 NAME = C15H16N2O5S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H16N2O5S/c1-9(18)17(15-16-14(8-23-15)22-10(2)19)12-6-5-11(20-3)7-13(12)21-4/h5-8H,1-4H3 # SMILES : COc1cc(OC)ccc1N([C]1S[CH]C(=N1)OC(=O)C)C(=O)C # Smarts: Unknown # Reference code: MEWWUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.10198668 23.16480777 15.20618688 C 23.93402207 25.23837336 20.68227656 H 24.83404570 24.63167241 20.66682436 C 22.81882988 24.84677620 21.43518393 C 21.65557658 25.62792289 21.44789190 H 20.79830370 25.29547645 22.02934249 O 22.77555007 23.70938669 22.18916815 C 23.92203810 22.86516693 22.19736845 H 24.80410910 23.38376785 22.60614628 H 23.66601655 22.02329029 22.84794312 H 24.15391506 22.48739394 21.18884462 S 22.65989667 29.49344435 16.59473985 C 22.55811627 28.19592626 17.75702285 N 22.42663228 26.99291551 17.25241209 C 22.43993951 27.06871935 15.89786448 C 22.54937743 28.30804456 15.33656746 H 22.56265434 28.57855027 14.28710407 N 22.65949960 28.39031274 19.13781649 O 22.82727587 30.64609151 18.90862372 O 22.26507167 25.90181106 15.16608017 C 23.26500084 24.94937611 15.25191318 O 24.32204263 25.12778521 15.80655658 C 22.82103690 23.68910620 14.56121983 H 22.31047409 23.91588339 13.61833054 C 22.85250997 29.66802201 19.65347009 C 23.09615812 29.77692425 21.13853868 H 23.87657781 29.08141546 21.47178574 H 23.39325555 30.80723764 21.35188086 H 22.18740789 29.54048586 21.70806319 C 22.71784817 27.20929667 19.95205062 C 23.88796080 26.42811274 19.94508737 C 21.61523300 26.79312610 20.69344897 H 20.70639992 27.39339746 20.65847760 O 24.91858773 26.90978939 19.20760177 C 25.97877558 26.01780578 18.86077915 H 26.56635691 25.72216752 19.74454892 H 25.58685695 25.13112055 18.34289632 H 26.61863906 26.57895506 18.17381517 NAME = C13H22Si2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H22Si2/c1-14(2,3)11-9-13(7-8-13)10-12-15(4,5)6/h7-8H2,1-6H3 # SMILES : C[Si](C#CC1(CC1)C#C[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: MEYBUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.59239773 57.61596064 46.15629291 H 48.56523187 57.61898992 46.64265267 H 46.73110604 57.61603978 46.82047487 C 47.46366540 56.97402816 44.81765804 H 46.51211886 56.52413810 44.54353339 H 48.34629897 56.52712538 44.36574413 H 50.32807004 61.06375847 41.19793832 Si 51.16032634 60.67250319 43.51688055 Si 43.57822999 60.66699173 44.25143880 C 47.47008444 58.51274705 44.90860796 C 48.65411376 59.20004717 44.46528033 C 49.66351546 59.77772193 44.09139879 C 46.22104705 59.19665583 44.70100909 C 45.15742634 59.77220539 44.52821627 C 50.69728326 61.70158710 42.01185458 H 49.90942049 62.42529542 42.25936897 H 51.57023565 62.25846173 41.64265027 C 52.47994713 59.40876193 43.06601593 H 52.74374012 58.78791334 43.93262677 H 53.39248273 59.91324612 42.71789539 H 52.13055213 58.74394047 42.26491646 C 51.77519366 61.78667809 44.90274325 H 51.00599734 62.51606611 45.18937082 H 52.67027336 62.34012463 44.58484078 H 52.03501018 61.20011696 45.79403160 C 43.08496097 61.54267590 45.84213302 H 43.85664771 62.26073685 46.14988703 H 42.94490157 60.82387267 46.66050860 H 42.14225654 62.09120395 45.70439338 C 42.25566007 59.42114181 43.76111195 H 42.53517054 58.89279886 42.83997033 H 42.10695051 58.67261271 44.55084626 C 43.84201941 61.91908006 42.87268114 H 44.14205425 61.42053747 41.94152593 H 44.62779513 62.63766661 43.14088708 H 42.91646048 62.47974553 42.67918568 NAME = CH5N3:GW5000.v0 # Number of atoms: 9 # Common name: Unknown # InChI=1S/CH5N3/c2-1(3)4/h2H,3-4H2 # SMILES : NC(=[NH2])[NH] # Smarts: Unknown # Reference code: AJAPIL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 25, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.67756817 32.80386042 30.48139800 H 33.29368150 32.31887660 30.36500404 C 32.96827873 33.65741676 31.81620617 N 31.97669259 34.54080118 32.25712677 H 32.25309954 35.12026771 33.04184959 H 31.52073909 35.07716200 31.52382819 N 34.06715102 33.34915434 32.40897048 H 34.23283773 33.94405282 33.22501793 NAME = C13H14N2O7:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H14N2O7/c1-6(16)19-5-8-10(20-7(2)17)11-12(21-8)15-4-3-9(18)14-13(15)22-11/h3-4,8,10-12H,5H2,1-2H3/t8-,10-,11+,12-/m1/s1 # SMILES : CC(=O)O[C@@H]1[C@@H](COC(=O)C)O[C@@H]2[C@H]1Oc1n2ccc(=O)n1 # Smarts: Unknown # Reference code: MEYDOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.48668786 19.25416978 16.07275723 C 15.41032713 20.72686253 16.08363843 H 14.65159204 21.19946450 15.46603536 N 16.48152630 18.66236661 16.89776584 C 17.24362190 19.44820484 17.55570824 H 21.37957176 19.76304511 16.13496072 H 19.59052402 19.79064986 15.98790584 O 18.22845436 18.98961026 18.38561424 O 22.98305375 19.89950738 19.00237784 H 20.74379137 19.14783433 18.46721229 O 20.62966985 21.36604260 15.11459606 O 18.45724939 21.04461645 14.49945075 N 17.22495944 20.82244002 17.57219079 C 20.45272902 21.12079541 17.51632701 H 21.34799921 21.75093267 17.59491869 C 20.48535881 20.39946762 16.17012398 C 16.27447949 21.46898976 16.80624740 H 16.30052062 22.55657918 16.82723303 C 19.51381425 21.61887470 14.35944223 C 19.79900172 22.70654831 13.36011927 H 20.79558933 22.58915407 12.92012266 H 19.77661085 23.67743701 13.87477393 H 19.03002701 22.69877664 12.58327553 O 21.02790802 20.66153142 19.87226615 O 19.32799981 22.01743876 17.66356599 C 18.28117617 21.38775497 18.38415677 H 17.87719381 22.13406877 19.08109017 C 18.86461139 20.10750021 19.03521049 H 18.69463968 20.03494625 20.11599979 C 20.35760998 20.14676272 18.70217203 C 22.38383481 20.44922798 19.90029183 C 22.97495128 20.97255606 21.17892470 H 22.67563703 20.32213891 22.01221782 H 22.60058478 21.97937360 21.39818184 H 24.06491524 20.97768411 21.10087037 NAME = C10H7FO2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H7FO2/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5H,1H3 # SMILES : Fc1ccc2c(c1)c(C)cc(=O)o2 # Smarts: Unknown # Reference code: GIZQEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.53499563 18.10691242 22.48545136 C 24.55871493 16.87578616 23.25148987 C 24.59956045 16.83269907 24.61113007 C 24.62101267 18.08662533 25.33981602 C 24.62193520 15.52610975 25.34573616 H 24.54128714 15.96477047 22.65557538 H 24.60193154 14.68342928 24.64668521 C 24.66351166 18.17336166 26.74553963 H 24.68248682 17.27980331 27.36594808 H 25.52468620 15.43566353 25.96747296 H 23.75715680 15.43480087 26.01920521 O 24.55686284 19.29730408 23.23472067 C 24.61685156 20.53280637 25.23067918 C 24.59809648 19.28689233 24.59770359 H 24.59806828 21.43314193 24.61927616 C 24.68140226 19.41575679 27.35029052 F 24.72213060 19.48736659 28.70462933 C 24.65882070 20.60294485 26.61747930 H 24.67419841 21.55944984 27.13677212 NAME = C16H20O:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H20O/c1-3-14-12(2)15-10-7-11-16(14,17-15)13-8-5-4-6-9-13/h3-6,8-9,12,14-15H,1,7,10-11H2,2H3/t12-,14-,15-,16-/m1/s1 # SMILES : C=C[C@@H]1[C@@H](C)[C@@H]2O[C@]1(CCC2)c1ccccc1 # Smarts: Unknown # Reference code: MIBMOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.48738552 44.97819203 36.50126535 C 45.55142956 44.83808946 38.65351206 H 44.75783976 44.09320002 38.71273166 H 45.85096018 44.92915001 40.79118287 H 45.40307625 50.04614275 40.73946345 O 48.93231199 48.14182010 37.04701070 C 48.70854320 47.78775118 38.43048552 C 50.03629019 47.20142857 38.96693117 H 49.91576442 46.86799822 40.00756085 H 50.24555861 46.30471759 38.36493149 C 51.19158259 48.20790389 38.85519753 H 51.13383972 48.92883652 39.68489685 H 52.15186640 47.68775357 38.98087652 C 51.16314948 48.95637288 37.51387061 H 51.56160206 48.31280842 36.71499881 C 49.73345993 49.33390272 37.10998643 C 48.38514585 49.16851782 39.12916467 H 48.94388513 49.23639832 40.07483655 C 47.59940330 46.76048803 38.50055588 C 46.97679659 46.29016925 37.33971483 H 47.29664254 46.68032709 36.37594858 C 46.16635123 45.30458085 39.81748421 C 47.18104244 46.25624863 39.74065035 H 47.63877294 46.62189992 40.66019181 H 46.25028987 49.26435825 38.58255475 H 51.80425399 49.84990469 37.54984162 H 49.72742843 49.76957732 36.10084081 C 48.94333277 50.20882809 38.10686037 H 48.07976529 50.59269045 37.54100103 C 49.66032915 51.39916063 38.73275595 H 48.97219314 51.96179111 39.37864726 H 50.03021649 52.09087621 37.96270396 H 50.51784468 51.09449442 39.34846149 C 46.93999022 49.41916743 39.41842964 C 46.46365866 49.84583948 40.59088867 H 47.12141070 50.00440570 41.44824719 NAME = C15H14N4O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H14N4O2/c1-21-11-4-2-10(3-5-11)15-13-9-18-17-8-12(13)14(20)19(15)7-6-16-15/h2-5,8-9,16H,6-7H2,1H3/t15-/m0/s1 # SMILES : COc1ccc(cc1)[C@@]12NCCN2C(=O)c2c1cnnc2 # Smarts: Unknown # Reference code: MIDZII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.44394364 24.98093951 16.50848573 C 23.19509654 24.27975463 15.32746678 H 22.21275010 24.34806296 14.86565597 C 24.21041972 23.49863493 14.75933967 C 25.46339271 23.42851810 15.38784981 H 26.23996916 22.81179415 14.93716599 C 25.69580244 24.13160466 16.56147705 H 26.66314129 24.06547302 17.05799344 O 24.08228801 22.77165733 13.61261176 C 22.83315914 22.81929018 12.92777140 H 22.95372322 22.18159139 12.04683405 H 22.01480079 22.42653598 13.55174319 H 22.58849311 23.84349684 12.60502543 C 23.60074589 24.90127541 20.17340706 H 22.76009522 24.24401705 19.91489086 C 24.96896064 24.14909844 20.07601244 H 24.83952679 23.19931694 19.54058945 H 25.40334552 23.92992443 21.05731186 N 25.88248697 25.01203808 19.29795358 C 26.45108209 27.65303669 17.28582663 H 27.16948737 27.01423140 16.77017957 N 26.63650134 28.97546279 17.12862631 H 22.64975365 25.58348797 16.94898629 C 25.41327946 27.14797642 18.06049046 N 25.80242759 29.84960321 17.70116540 C 24.77753149 29.41066510 18.45096498 H 24.14149627 30.18075723 18.88929117 C 24.54865271 28.05394983 18.65459890 C 23.55575926 27.31757517 19.50124398 N 23.75998844 25.97818883 19.20312560 H 23.40534714 25.34124800 21.16065527 H 26.32135135 25.69396055 19.92073210 C 24.98083545 25.73658679 18.39112701 O 22.77617110 27.77041987 20.32516362 NAME = C21H15BrO:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C21H15BrO/c22-19-11-12-20-16(15-19)13-14-21(23-20,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H # SMILES : Brc1ccc2c(c1)C=CC(O2)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MIGXEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.98832808 26.94136476 18.48484249 C 24.17312318 28.06946641 18.16631035 H 23.55052133 27.35894523 18.71031682 C 23.60108874 29.20644490 17.59603700 H 22.53109641 29.39020268 17.69188254 C 24.40987404 30.10982176 16.90334478 H 23.97485468 31.00413530 16.45715525 C 25.77946995 29.87807495 16.78890820 H 26.40833151 30.59824566 16.26430390 C 26.35777083 28.73643723 17.35866767 C 27.85201444 28.47269912 17.16269669 C 28.68401445 29.73826497 17.41535341 C 29.63911821 30.19840610 16.50682746 H 29.79116875 29.66585132 15.56880464 C 30.40435401 31.33199208 16.79578069 C 30.22580021 32.00882774 18.00032557 C 29.27647115 31.54851329 18.91828619 H 29.13242725 32.07151454 19.86382983 C 28.50991667 30.42455400 18.62619779 H 27.76642650 30.07000649 19.34027536 O 28.22830092 27.50190350 18.19553007 C 29.35964059 26.76920020 17.98979096 C 29.78652788 26.43515042 16.68798721 C 28.98810501 26.92470638 15.58023709 H 29.14461925 26.50101225 14.58716255 C 28.06459812 27.87717484 15.78645129 H 27.44038263 28.25808746 14.97949715 C 30.03419700 26.27896332 19.10660885 C 31.15685813 25.46763311 18.94173629 H 31.69394079 25.09236956 19.81050674 C 31.58969033 25.14905643 17.65399576 C 30.91411468 25.61724971 16.53221087 H 31.25196242 25.34932967 15.53177045 Br 33.13136684 24.04643548 17.42761556 H 29.67730624 26.54298643 20.10101484 H 31.14544937 31.68062228 16.07643139 H 30.82360703 32.89146940 18.22750804 NAME = C12H20S4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H20S4/c1-2-6-14-11-12-16-8-4-3-7-15-10-9-13-5-1/h9-12H,1-8H2/b10-9-,12-11- # SMILES : C1CCS/C=C\SCCCCS/C=C\SC1 # Smarts: Unknown # Reference code: MIJGUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.63341078 20.10740046 26.01505777 H 23.70850348 19.55745924 26.20307990 C 25.67940912 17.39679087 27.69817066 H 25.14893842 18.22275460 28.19696234 H 25.17546382 16.46683276 28.01460373 C 25.51930248 17.52702300 26.18325724 H 26.15524615 16.80360332 25.65232291 H 24.48269252 17.32857210 25.87551118 S 25.97705885 22.49025366 25.72301713 C 24.62636330 21.45102816 26.11135868 H 23.69593198 21.95879917 26.37539335 C 25.49121628 23.98577708 26.65587365 H 24.45297089 24.22069900 26.38100472 H 26.12177845 24.78464843 26.23893675 C 25.65154033 23.88934563 28.17326625 H 25.12644449 22.99480151 28.54275199 H 25.14194205 24.75835792 28.62497714 C 27.13430806 17.36625437 28.16424125 H 27.65940390 18.26079849 27.79475551 H 27.64390633 16.49724208 27.71253036 S 26.80878954 18.76534634 30.61449037 C 28.15948509 19.80457184 30.22614882 H 29.08991641 19.29680083 29.96211415 C 27.29463211 17.26982292 29.68163384 H 28.33287750 17.03490100 29.95650278 H 26.66406994 16.47095157 30.09857074 S 26.79135725 22.10746485 30.85368422 C 28.15243761 21.14819954 30.32244972 H 29.07734491 21.69814076 30.13442759 C 27.10643927 23.85880913 28.63933684 H 27.63690997 23.03284540 28.14054516 H 27.61038457 24.78876724 28.32290376 C 27.26654591 23.72857700 30.15425026 H 26.63060223 24.45199668 30.68518459 H 28.30315587 23.92702790 30.46199632 NAME = C20H17N3O8S2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H17N3O8S2/c24-22(25)17-6-10-19(11-7-17)32(28,29)21(15-14-16-4-2-1-3-5-16)33(30,31)20-12-8-18(9-13-20)23(26)27/h1-13H,14-15H2 # SMILES : O=N(=O)c1ccc(cc1)S(=O)(=O)N(S(=O)(=O)c1ccc(cc1)N(=O)=O)CCc1ccccc1 # Smarts: Unknown # Reference code: CADCUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 124, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.28640284 41.27163402 40.73020961 C 25.22616980 40.51256681 41.22763397 C 25.01191377 40.42781271 42.60553022 C 25.85501470 41.11796148 43.47776794 C 26.91274628 41.87798617 42.97649347 H 26.45434578 41.32161142 39.65271700 H 24.57367456 39.97601274 40.53864631 H 24.19220222 39.82554307 42.99722539 H 25.69028781 41.06279868 44.55379916 H 27.57342203 42.41158049 43.66067670 S 28.25483679 45.81456138 42.67201055 S 25.74164842 45.68283374 41.06365895 O 27.36203670 46.52540268 43.55320105 O 29.15718101 44.80307685 43.17492874 O 31.09994450 50.85061695 39.33761186 O 25.38273608 44.97599083 39.85392546 O 25.79000546 47.12616984 41.09243069 N 31.59964063 49.75417572 39.58718313 N 27.29950930 45.04940013 41.49314090 C 29.24227512 46.99449328 41.75921294 C 28.70435273 48.24513779 41.44049337 C 29.48123324 49.15268198 40.72793499 C 30.77162768 48.78426813 40.35270950 C 31.31860995 47.54463801 40.67146944 C 30.54248577 46.63764619 41.38811620 C 24.66137642 45.12436127 42.36673943 C 24.37102407 45.97719139 43.43470159 C 23.49618455 45.54155167 44.42407335 C 22.93848782 44.26946722 44.31240499 C 23.21495625 43.42183947 43.24373665 C 24.08934251 43.85663104 42.25379230 C 27.97941573 44.14335354 40.53209985 C 28.32088002 42.74474742 41.06842998 H 27.68994438 48.49583947 41.74011481 H 29.10460664 50.13683707 40.46001890 H 30.94330919 45.66909667 41.67986390 H 24.83055288 46.96007442 43.48861657 H 23.24210811 46.16777280 45.27560690 H 22.75478524 42.43872230 43.19931781 H 24.32503073 43.21800845 41.40606231 H 27.30391986 44.06781099 39.67350792 H 28.89317088 44.63997215 40.17043802 H 28.77758818 42.20610433 40.22323773 H 29.08852678 42.82899538 41.84563185 O 21.74798953 44.58270601 46.28549664 O 21.57963531 42.64886543 45.27932993 N 22.01487341 43.79709292 45.37608434 O 32.72858934 49.39375691 39.25372602 H 32.33494262 47.31053768 40.36410044 NAME = C12H6N4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12H6N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4,11-12H # SMILES : N#CC(c1ccc(cc1)C(C#N)C#N)C#N # Smarts: Unknown # Reference code: SEFDIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.84982466 46.35051470 29.52770387 H 28.99870623 45.78700811 29.14618153 C 28.67782173 48.49689386 28.83149854 H 27.96147747 48.69324755 29.65237196 C 27.95249190 47.70719571 27.82702981 N 27.37215705 47.05797640 27.05996089 C 29.04259107 49.80720108 28.27698700 N 29.34144412 50.85279145 27.87190069 C 30.98626868 48.44662321 29.90495896 H 31.02912166 49.53219676 29.82109116 N 32.55621046 43.26200918 32.15117120 C 30.91138440 45.66817612 30.11811036 H 30.86853138 44.58260257 30.20197826 C 32.01467859 46.37276871 30.60280240 C 32.04782838 47.76428466 30.49536541 H 32.89894676 48.32779124 30.87688782 C 33.21983167 45.61790605 31.19157081 H 33.93617552 45.42155192 30.37069717 C 33.94516173 46.40760531 32.19603851 N 34.52549678 47.05682548 32.96310655 C 32.85506294 44.30759926 31.74608375 NAME = C15H18O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H18O2/c16-14-11-13(12-7-3-1-4-8-12)15(17-14)9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-11H2/t13-/m1/s1 # SMILES : O=C1C[C@@H](C2(O1)CCCCC2)c1ccccc1 # Smarts: Unknown # Reference code: MISSOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.14691181 11.89249365 15.14779372 H 11.39808425 12.57296351 14.10534282 C 10.76263948 13.94435806 15.71463213 H 10.09212105 13.81970522 16.58034019 C 10.13357726 14.98100678 14.81375223 C 10.39751565 15.05930368 13.43873433 H 11.06042877 14.33484151 12.96574420 C 9.82402239 16.05914014 12.65324455 H 10.04463630 16.09845910 11.58645208 C 8.96890821 17.00199647 13.22558271 H 8.51848579 17.78035393 12.61012394 C 8.68746758 16.93148385 14.59032384 H 8.01228429 17.65412041 15.04874462 C 9.26269461 15.92901380 15.37088753 H 9.02816497 15.87377291 16.43531413 O 12.47054787 10.84377257 16.15201293 O 12.71393814 13.01336053 16.70943617 C 12.12092929 11.99113919 16.02370256 C 12.15693892 14.32147822 16.32582727 C 12.03111099 15.15346347 17.60295772 C 14.48888954 15.28800488 15.97654023 H 14.99082387 14.34377255 16.23816355 C 13.12950304 14.98021684 15.33736254 H 13.26040347 14.33685131 14.45418054 H 11.39079075 14.61128902 18.31467198 C 13.38535918 15.48860684 18.23896710 H 13.84300425 14.56212271 18.61844584 H 11.50341391 16.08523589 17.34051949 C 14.33200146 16.15091943 17.23255705 H 15.31284270 16.33114581 17.69602135 H 13.93403579 17.14089847 16.94918517 H 15.13119859 15.79222802 15.24006955 H 12.66790997 15.91305037 14.97861816 H 13.22930739 16.14157251 19.11000421 NAME = C12H10O3.H2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H10O3.H2/c13-9-7(1-6-15-9)8-11(2-3-11)10(14)12(8)4-5-12;/h1,6H,2-5H2;1H # SMILES : O=C1OC=CC1=C1C2(CC2)C(=O)C21CC2.[H][H] # Smarts: Unknown # Reference code: SEJDAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.90464945 29.74512854 30.76084903 H 32.76813630 30.60727961 32.39685144 O 33.77918979 32.23349359 34.11253714 C 37.20622404 27.89680214 32.71717159 H 37.11051379 27.72232670 33.78728784 H 37.07471619 27.01912875 32.08535361 C 35.69919218 30.17312025 32.86934051 C 36.57346930 29.17593086 32.18491603 C 35.71745287 29.30569919 30.94198906 C 34.84727055 30.31501122 31.65164700 C 38.08553915 28.99418309 32.23386984 C 34.20143842 31.53777639 30.99876900 O 35.72932477 28.80229473 29.84299177 H 38.62008242 29.60571811 32.95860180 H 38.57007209 28.88387445 31.26440182 H 34.39232276 31.62897588 29.92998907 H 34.22907731 32.45439387 31.58277320 H 33.89833732 27.24021514 32.85971572 C 35.71304740 30.70180192 34.11952510 C 34.73448920 31.69540296 34.62190968 C 36.62435869 30.45386553 35.22037414 C 36.21329271 31.22332502 36.24823724 O 35.09821898 31.98077139 35.95365833 H 36.60130650 31.34909714 37.25322480 H 37.47720916 29.78525455 35.23786436 H 33.86765434 27.77921462 33.38037957 NAME = C7H5Cl2N3O2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H5Cl2N3O2/c8-4-3-5(11-6(9)10-4)12-1-2-14-7(12)13/h3H,1-2H2 # SMILES : Clc1nc(Cl)nc(c1)N1CCOC1=O # Smarts: Unknown # Reference code: MODHIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.45658336 29.02407017 32.22945621 Cl 41.16418524 29.41522797 30.56077640 H 41.00627561 33.36055207 36.22403334 H 41.12048458 32.40097167 34.01658136 C 41.70248690 27.46621671 33.81231684 C 41.90498601 28.42972422 34.79194707 Cl 41.73991559 25.79141681 34.25946948 H 42.09288047 28.18578424 35.83098747 N 42.02196164 30.85783488 35.15565723 C 42.39352781 30.83203368 36.50890354 O 42.49642564 32.11952035 36.94838064 C 42.01363439 33.03014622 35.93387939 C 42.00809020 32.22218586 34.63190109 O 42.60735224 29.87155942 37.20607561 C 41.85612295 29.75639760 34.33219475 N 41.63151702 30.05916005 33.03879609 H 42.68596502 33.89337912 35.90603273 H 42.89623904 32.40442247 34.00938163 NAME = C20H14Cl4O:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C20H14Cl4O/c21-16-6-4-12(18(23)10-16)8-14-2-1-3-15(20(14)25)9-13-5-7-17(22)11-19(13)24/h4-11H,1-3H2/b14-8+,15-9+ # SMILES : Clc1ccc(c(c1)Cl)/C=C/1\CCC/C(=C\c2ccc(cc2Cl)Cl)/C1=O # Smarts: Unknown # Reference code: MODSUU01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.60521441 63.76420278 50.75131568 C 56.72072284 63.98445391 51.80004715 H 56.89547454 63.47637207 52.74634596 Cl 53.98122810 66.39609007 50.12499354 Cl 50.71297055 68.43903796 57.40863760 Cl 51.95291050 68.13658378 62.63218558 O 52.51729970 65.07129242 54.49807756 C 55.36026078 65.37273855 50.39456290 C 56.23518374 65.17496190 49.32946501 H 56.04415399 65.64513252 48.36804437 C 55.57597218 64.79698622 51.66765765 C 54.61863538 64.99163009 52.74773794 H 53.56646295 65.04861936 52.45796497 C 54.86031106 65.14276742 54.07352216 C 56.22735649 65.24298373 54.70078523 H 56.97216900 65.51206910 53.93884481 H 56.53233143 64.25546586 55.09360109 C 56.24777133 66.24740313 55.85358679 H 57.25371694 66.29236601 56.29451840 H 56.01946717 67.25506271 55.47253044 C 55.22609563 65.85650926 56.92208999 H 55.51708807 64.87526963 57.34040050 H 55.25140447 66.56606087 57.76086492 C 53.83174868 65.77679385 56.35510389 C 53.64238140 65.30493286 54.94019934 C 52.70457812 66.17599119 56.99459832 H 51.79364059 66.14906230 56.39146525 C 52.56091166 66.66163069 58.36016486 C 53.27139128 66.10795841 59.44493934 H 53.95178532 65.27974224 59.25694889 C 53.09545754 66.54338450 60.75265551 H 53.64800195 66.08739169 61.57141489 C 52.18449506 67.56933179 61.00702042 C 51.44754390 68.14536992 59.97361056 H 50.73791717 68.94400437 60.17486046 C 51.63693540 67.68479653 58.67318780 Cl 58.45199474 64.11595005 48.19480757 H 58.47296239 63.12062473 50.87947823 NAME = C13H12N2O4S2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H12N2O4S2/c1-18-12(17)11(15-19-2)9(16)7-20-13-14-8-5-3-4-6-10(8)21-13/h3-6H,7H2,1-2H3/b15-11- # SMILES : CO/N=C(\C(=O)OC)/C(=O)CSc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: MOKJIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.63235331 22.31971867 19.57840074 H 28.27014605 22.49901984 18.70441745 H 26.64870110 21.96814050 19.24567118 O 28.15733910 19.80108325 18.77883693 O 28.24012019 21.34272028 20.45455942 C 29.02818807 22.65897275 23.73710079 H 29.50149918 22.51930218 22.76640187 C 27.75858902 22.97860113 26.25868705 H 27.27146423 23.10786564 27.22407126 C 27.86456294 21.72113470 25.66264658 C 28.49974021 21.54604150 24.40509311 C 27.94511241 19.43832213 24.77414246 C 28.63410270 17.59227472 22.93708340 H 28.51458389 16.53810393 22.64703515 C 28.04578941 18.46951976 21.82939308 N 28.53080449 20.24645395 23.93958475 O 26.84811177 18.57245561 21.63032821 S 27.29661673 20.17666892 26.24195818 S 27.73375437 17.72846076 24.50757351 H 27.53586291 23.22543654 20.18258446 C 28.92055168 23.91191382 24.33157401 H 29.32737906 24.78535779 23.82251716 C 28.29459839 24.07133102 25.57871092 H 28.22302183 25.06314838 26.02390771 H 32.95879207 19.92911553 19.62127188 H 29.69731419 17.80044167 23.08822776 C 29.00784375 19.17874523 20.93950390 C 32.41985454 19.30227620 20.33863678 H 32.75033401 19.52333693 21.36198522 H 32.58035421 18.24069733 20.10940904 N 30.26612765 18.91458601 21.04595915 O 31.03562029 19.64880178 20.17096637 NAME = C16H16Cl6O:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H16Cl6O/c1-13(2,3)23-10-6-4-5-7(10)9-8(6)14(19)11(17)12(18)15(9,20)16(14,21)22/h4-10H,1-3H3/t6-,7+,8+,9-,10+,14+,15- # SMILES : ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@@H]2[C@@H]([C@H]1C=C2)OC(C)(C)C)(Cl)Cl)Cl # Smarts: Unknown # Reference code: MONGAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 46.52378443 43.85444360 42.79168028 Cl 48.94205607 44.09656524 45.28953517 Cl 44.82387724 44.86344986 45.43757573 O 47.36499275 48.82647503 41.20640639 C 47.06943585 49.42730557 39.91108670 C 46.86606869 50.94020516 40.06630095 C 48.33268032 49.13747122 39.10028756 C 45.84930788 48.76268080 39.26120840 H 47.73356577 51.39041407 40.56557646 H 45.96730083 51.17991257 40.65006286 H 46.74981503 51.41289684 39.08195495 H 48.49263132 48.05489187 39.01700600 H 49.20980000 49.57713794 39.59181389 H 48.25212421 49.55748821 38.08946580 H 44.92727306 48.95543545 39.82574582 H 45.99443063 47.67680835 39.18945337 H 45.70019047 49.15518762 38.24651948 Cl 49.71220489 45.39678121 42.84832100 Cl 49.63268641 47.48523280 45.71061787 Cl 46.72327846 47.08255303 47.22072209 C 46.35583077 48.81580805 42.18302456 C 45.65769563 47.42407427 42.45454101 C 44.88977622 47.82023731 43.68770634 C 45.63832143 48.69361810 44.38561964 C 46.92870252 48.90816052 43.63750113 C 47.81946596 47.62545544 43.59181309 C 46.95041292 46.61368498 42.77999481 C 46.99579377 45.32592894 43.64936418 C 46.31273178 45.54747121 44.99337801 C 47.05936660 46.42030681 45.69418228 C 48.25874487 46.80152311 44.83467501 C 48.49613651 45.39173225 44.15198034 H 45.60086621 49.59774270 42.01995977 H 45.07215285 46.99729159 41.63475157 H 45.39490250 49.14454750 45.34418803 H 47.48758146 49.81891244 43.87453013 H 48.72880498 47.87659710 43.03469775 H 47.43884359 46.37761359 41.82788073 NAME = C19H18NO2PSe:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H18NO2PSe/c1-19(2,3)18(24-13-9-5-4-6-10-13)23-20-16(21)14-11-7-8-12-15(14)17(20)22/h4-12H,1-3H3 # SMILES : O=C1N([P][C](C(C)(C)C)[Se]c2ccccc2)C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: GUTTIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.48923938 33.79301384 31.95992404 Se 21.80214780 33.63534367 31.00758677 C 21.30725054 32.89457874 32.71834517 C 21.18471717 31.50449917 32.80971593 H 21.26538325 30.89161858 31.91232947 C 20.92524197 30.91320454 34.04836066 H 20.81794181 29.83072267 34.11528451 C 20.77106862 31.70615142 35.18459827 H 20.54819843 31.24541267 36.14647290 C 20.89130383 33.09538549 35.08517988 H 20.75963602 33.72182914 35.96706766 C 21.17276581 33.69315421 33.85818147 C 17.97173865 33.78139820 33.27922999 C 18.38292574 32.50978923 31.35801372 C 17.81409471 31.61724529 32.40851527 C 17.56202825 30.25274282 32.37435406 H 17.76047980 29.67024999 31.47542179 C 17.05741457 29.66192084 33.53836809 H 16.85136104 28.59174989 33.55366383 C 16.81271931 30.42350424 34.68917017 H 16.42126509 29.93273438 35.58005763 C 17.06383390 31.80001743 34.71074230 H 16.88197241 32.40195637 35.60018743 C 17.56752623 32.37564775 33.55271031 C 20.58472543 35.09046988 30.72596541 C 21.22075945 36.22443013 29.89689960 C 20.18905698 37.29746467 29.49457825 H 20.69289611 38.06885681 28.89556840 H 19.74531624 37.79364542 30.36834973 H 19.37520472 36.87713559 28.88875072 C 21.82836687 35.64094954 28.60082096 H 21.06212646 35.12857411 28.00485573 H 22.63733217 34.92673208 28.80772359 H 22.25555712 36.45236621 27.99504841 H 22.78416899 37.72275224 30.14769584 P 18.96430459 35.30641075 31.19216848 O 17.90628560 34.75089932 34.01137888 C 22.32488171 36.91341882 30.73242101 H 23.11052222 36.20536343 31.02212414 H 21.90153385 37.34757843 31.64792398 H 21.25779641 34.77635331 33.78173679 NAME = C15H13N3O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H13N3O2/c16-14(19)12-9-18-8-4-7-13(15(18)17-12)20-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,16,19) # SMILES : NC(=O)c1cn2c(n1)c(ccc2)OCc1ccccc1 # Smarts: Unknown # Reference code: MOQHOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.91821202 26.38366932 23.14083761 C 33.61697461 25.46135010 22.13937573 C 32.79686629 24.36711466 22.42212775 C 32.28066261 24.19820471 23.70818579 H 34.56143232 27.23708743 22.92101162 H 34.02085280 25.59696001 21.13622937 H 32.55830160 23.64722771 21.63930007 O 34.98287798 26.77277058 26.13294569 N 37.42287017 25.98948724 27.39591167 N 39.35637851 24.02996804 27.30491518 C 38.48751795 26.02858221 28.25722234 C 38.42406100 27.12394299 29.10055605 C 36.69346376 27.05815055 27.69863740 C 39.55614983 24.99376240 28.24624173 C 33.75040040 27.20265870 25.51545092 C 33.40519194 26.22195017 24.43323356 C 32.58462184 25.12205939 24.70792877 H 32.18424082 24.98858700 25.71407024 H 38.53703933 24.08046933 26.70905116 H 40.02614768 23.27831959 27.21508411 O 40.51469208 25.02425253 29.01772379 N 37.27529459 27.79152798 28.74962308 C 36.71482210 28.94568464 29.25311232 C 35.54653209 29.39081540 28.70556263 C 34.90944380 28.69521619 27.64260591 C 35.47144450 27.53602978 27.13581159 H 39.08292194 27.46208985 29.88941242 H 37.24493833 29.43493334 30.06485673 H 35.09775550 30.30077212 29.09771442 H 33.98007460 29.08753480 27.23905678 H 33.88814791 28.21505592 25.10089952 H 32.95637740 27.24176698 26.27924968 NAME = C3H5N3O4S:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C3H5N3O4S/c1-11(8,9)6-3(7)5-2(4)10-6/h1H3,(H2,4,5,7) # SMILES : Nc1nc(=O)n(o1)S(=O)(=O)C # Smarts: Unknown # Reference code: JUPPAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.72822722 2.86226796 14.55287016 H 11.25720538 2.42757070 12.94826899 O 12.16251874 4.83002334 14.85066958 N 13.26745887 5.72553045 14.62119214 C 13.67551299 5.49396399 13.21738931 N 12.95566114 4.40317972 12.75619280 C 12.12908602 4.08657173 13.70967451 O 14.50240516 6.17208383 12.65835524 S 12.88095171 7.34843154 15.16833151 O 14.16008126 7.99720503 15.25849553 C 11.94793390 8.05621426 13.81747832 H 11.66704781 9.06540256 14.13945032 H 12.59180711 8.09660671 12.93292604 H 11.05285270 7.44771952 13.64999449 O 12.01321724 7.17102834 16.30556765 NAME = C13H12ClN3O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H12ClN3O2/c1-8-13(12(18)17(2)15-8)7-11(16-19-13)9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3/t13-/m1/s1 # SMILES : CN1N=C([C@]2(C1=O)ON=C(C2)c1ccccc1Cl)C # Smarts: Unknown # Reference code: MOWJOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.45310728 19.90344345 19.40991252 C 24.82589056 21.96628646 19.94514984 C 25.68678299 23.04950984 19.80558743 H 23.91780523 22.06938132 20.53766118 H 25.46031911 24.00382314 20.27838389 C 26.29112649 20.63179467 18.56512524 H 26.54980301 19.68998813 18.08492666 Cl 28.64254966 21.47079703 17.56086005 O 27.74221624 27.84996585 17.36970872 N 30.05589651 27.70897318 17.13196210 N 31.08339870 26.81134572 17.43923837 C 27.15320490 21.72055888 18.43977658 C 26.86750151 22.95726986 19.04578386 C 27.72367572 24.14738512 18.92571383 C 28.20568651 24.78781875 17.64160162 C 29.07291105 25.91576038 18.19488163 C 28.81379043 27.28844271 17.53107972 C 30.56977257 25.78664331 18.03831955 C 31.38562662 24.65515001 18.54537877 C 30.36575286 28.94946269 16.46560274 H 27.34195178 25.18908637 17.08620714 H 28.74934249 24.10351779 16.98276535 H 32.44639713 24.82796167 18.33416219 H 31.07901179 23.70227227 18.08817646 H 30.81554417 28.76095516 15.48170534 H 31.06077663 29.54907949 17.06837429 H 29.42346915 29.49391854 16.34057935 O 28.72273839 25.98045036 19.62671938 N 27.99161026 24.85130234 19.97152164 H 31.24670377 24.54423158 19.63095895 NAME = C14H22O2(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H22O2/c1-12(2)8-5-7-11-10-6-3-4-9-13(10,15)14(11,12)16/h7,10,15-16H,3-6,8-9H2,1-2H3/t10-,13+,14+/m0/s1 # SMILES : O[C@]12C(=CCCC1(C)C)[C@H]1[C@]2(O)CCCC1 # Smarts: Unknown # Reference code: MTCDOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.63970642 16.27630752 33.25785861 C 17.12161250 16.39115918 33.46046894 C 16.35152056 16.40353647 32.11565302 C 17.24339658 16.76924516 30.91065296 O 17.37981618 19.08027348 31.42636861 H 18.88721499 15.34921843 32.71596147 H 16.75651736 15.57528093 34.09958341 H 16.91870176 17.32546871 34.00583108 H 15.91088520 15.41394950 31.92576741 H 15.51469413 17.11050524 32.18046257 H 17.84297645 15.89407343 30.63294241 H 16.62551747 17.02748203 30.04007192 H 18.21776929 16.41613369 28.38162395 H 18.23020064 18.91021323 28.00475665 H 18.00853616 19.82355152 31.32936577 H 19.57839538 18.52568401 26.91316240 C 19.50554150 18.18091284 30.40005518 C 19.84461569 17.78000080 28.94023121 C 21.39984782 17.73594037 28.91467415 C 22.02409514 16.72336004 29.89454645 C 21.35072297 16.68605003 31.24174534 C 20.23586242 17.39017756 31.45357885 C 19.11347608 17.49002782 32.45998700 C 19.30430330 16.40036583 28.52329531 C 19.32410294 18.82271385 27.94086955 O 19.77760942 19.61233036 30.56190671 H 21.73439838 17.50651997 27.89149668 H 21.77747906 18.74518053 29.14031034 H 21.99538865 15.70592082 29.46475022 H 23.09724982 16.94387008 30.01518479 H 21.76588062 16.02878247 32.01091274 H 19.23735235 18.35493230 33.13233623 H 19.15746981 16.21566921 34.22592226 H 19.75562595 16.11641319 27.56153598 H 19.54174731 15.60943659 29.24596839 H 19.75128454 19.81337418 28.13101734 H 20.56612350 19.68948090 31.12077520 NAME = C7H7NO2(2):GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) # SMILES : OC(=O)c1ccc(cc1)N # Smarts: Unknown # Reference code: AMBNAC04 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.39526550 16.00062624 23.96498543 C 18.90497311 13.13384781 21.66616134 C 17.34095593 14.71519216 23.40450523 N 19.69174603 12.40219706 20.79847364 H 19.23783315 11.98211434 19.99683773 H 20.43110428 11.83828100 21.19897136 C 18.58619461 14.21337506 23.81826295 C 17.65539417 13.63975503 21.25152868 H 17.29248225 13.41855127 20.24654871 C 19.35661132 13.43678246 22.96657758 H 20.32312064 13.05713680 23.30176658 C 16.89191149 14.41429178 22.10806620 H 15.92542157 14.80364327 21.79032443 O 17.02990255 15.76692033 25.51052907 H 16.37243331 16.31742106 25.97583778 H 18.94813089 14.43672830 24.82007120 NAME = C13H13N:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H13N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,9H,2,4,6,8H2 # SMILES : C1CCc2c(C1)nc1c(c2)cccc1 # Smarts: Unknown # Reference code: SEMMEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.27346579 10.70308491 16.51161993 C 10.28925595 12.61601341 10.23715559 C 9.94232226 11.29340001 10.60425636 H 9.32816588 10.69189740 9.93417140 C 10.37773082 10.76667065 11.80137707 H 10.11367950 9.74713298 12.08827392 C 11.17805830 11.54257562 12.67791583 C 11.66810037 11.07118669 13.91559603 H 11.42666839 10.05221187 14.23053931 C 12.44532700 11.87663608 14.72205066 N 12.28388569 13.68045751 13.10878751 H 12.56780015 12.98194723 17.40076628 C 13.51191889 14.16840363 15.12267360 H 12.79329473 14.87914928 15.56700973 C 12.72050271 13.20518433 14.26551643 C 11.06441475 13.39491410 11.06950745 H 11.34190866 14.41570371 10.80840777 H 9.93727667 13.01849194 9.28714079 C 11.52694418 12.88214458 12.30831707 H 13.88171293 10.72284578 15.80165354 C 13.45276271 12.47559906 16.98090868 H 13.99962956 12.04262647 17.83062001 C 14.31658061 13.49589308 16.23672794 H 14.70601699 14.25716370 16.92743636 H 15.19508964 12.98475367 15.80866086 H 14.14969477 14.76913886 14.46035994 NAME = C15H12O4S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H12O4S/c1-2-19-15(18)10-7-9-12(16)8-5-3-4-6-11(8)20-14(9)13(10)17/h3-6,17H,2,7H2,1H3 # SMILES : CCOC(=O)C1=C(O)c2c(C1)c(=O)c1c(s2)cccc1 # Smarts: Unknown # Reference code: MUDXUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.60369829 40.94509743 48.68423810 H 45.84307431 40.30022518 50.32362102 O 46.22268702 44.70480400 51.58170215 O 46.86473296 42.52881552 51.35534805 C 46.06020061 42.44837367 50.14669012 H 46.41719713 43.20839938 49.43768542 C 46.20006848 41.04466478 49.60076082 H 47.24498677 40.81645930 49.35536518 C 49.06963725 43.45440998 55.04196733 C 48.51430727 42.72590907 53.85051766 H 47.94316575 41.83573498 54.16156746 H 49.32399197 42.34214381 53.20826506 C 47.67070696 43.76587291 53.18107362 C 47.73413470 44.94302307 53.89863890 C 48.60203629 44.74931564 55.05285526 C 46.86573798 43.71858634 51.98935220 S 48.94665246 45.97515037 56.20330620 O 47.11948652 46.08478222 53.61500825 H 46.61232876 45.87232795 52.76718902 O 50.33900575 41.69402132 55.94535021 C 50.01647909 45.11069841 57.29256303 C 50.49129404 45.86590394 58.38095307 C 51.34440597 45.29022745 59.30950152 H 51.70580254 45.88458723 60.14833924 C 51.73838997 43.95116655 59.16793946 H 52.40900830 43.49932885 59.89812777 C 51.27172693 43.20686813 58.09731499 H 51.55630728 42.16458466 57.95535498 C 50.40452980 43.76032710 57.13674738 C 49.96096140 42.87165790 56.02309382 H 50.18305165 46.90661660 58.48765445 NAME = C18H16(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H16/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18/h1-8H,9-12H2 # SMILES : c1ccc2c(c1)CCC2=C1Cc2c(C1)cccc2 # Smarts: Unknown # Reference code: MUFLUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.30170176 55.74900355 32.64844899 C 31.19855977 56.40447716 32.58830619 H 31.46296806 56.78738800 31.59123029 H 30.37590709 55.69061264 32.43524000 C 32.65745320 56.56044329 34.56161345 H 32.21193487 54.69668639 33.53846293 C 29.72703685 58.41469049 33.33938967 H 29.07823354 58.34220496 32.46491462 C 30.78552705 57.52682812 33.50518191 C 29.50141192 59.40116654 34.30334776 H 28.67476109 60.10150883 34.18387954 C 30.33549517 59.49072673 35.42208103 H 30.15396720 60.26207857 36.17077531 C 31.39820572 58.60366813 35.59379537 H 32.02959315 58.69616150 36.47408336 C 31.63347958 57.60728197 34.63074616 C 33.66712899 56.28834127 35.41612889 C 34.65363984 55.15387796 35.19864564 H 34.14692312 54.17325300 35.14429189 H 35.19432323 55.25697665 34.24039466 C 35.58537869 55.23750681 36.37905160 C 36.68352754 54.43302724 36.68186993 H 36.96924876 53.61182832 36.02258936 C 37.41713070 54.69045965 37.84265560 H 38.27747012 54.06835738 38.08988125 C 37.05449774 55.74222916 38.69047043 H 37.63431500 55.93371716 39.59348631 C 35.95433969 56.54793490 38.38665163 C 35.22244249 56.29046518 37.22785664 H 35.67415183 57.36772253 39.05005146 C 34.01069043 57.01751975 36.70203947 H 34.22369596 58.08661284 36.52650240 H 33.17801217 56.99071919 37.42683184 NAME = C7H4BrNO3S:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H4BrNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H # SMILES : O=C1c2ccccc2S(=O)(=O)N1Br # Smarts: Unknown # Reference code: MUGDOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 122, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.46579873 55.87440265 45.02653634 C 36.47323409 55.45759101 45.74941552 H 36.19070686 54.51693505 46.22063200 C 37.80055243 55.89656830 45.81772697 H 38.53862479 55.29124760 46.34259853 Br 36.04560842 61.14858904 42.39762201 S 34.88184807 58.53379478 43.60518677 O 33.93968918 59.20312943 44.47086999 O 34.43698404 57.97716921 42.34939296 O 38.52153029 59.75801748 43.78706383 N 36.25111963 59.56594582 43.32866499 C 35.90898103 57.40035063 44.50057110 C 38.19094531 57.09810180 45.22288869 H 39.21914913 57.45436302 45.26610370 C 37.22778146 57.85308848 44.55839198 C 37.47099951 59.15461175 43.87149420 NAME = C12H18S4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H18S4/c1-2-6-14-11-12-16-8-4-3-7-15-10-9-13-5-1/h9-10H,1-8H2/b10-9- # SMILES : C1S/C=C\SCCCCSC#CSCCC1 # Smarts: Unknown # Reference code: MUGZET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.58559993 39.66229991 30.36662546 C 34.52177002 39.86470994 29.59046893 S 35.72815444 39.98516381 28.45913308 C 35.42239281 39.39623012 35.79042822 H 34.66292440 39.84059531 36.45005861 C 34.75866199 38.58399419 34.67569532 H 35.52535294 38.02429309 34.11719140 H 34.12823902 37.82158932 35.16545296 C 33.92143530 39.40312745 33.68841251 H 34.58904192 40.02628695 33.07640005 H 33.25931408 40.09752801 34.22875931 C 33.08694465 38.50586211 32.78075420 H 32.24214205 38.05070784 33.31924171 H 33.68312599 37.69467904 32.34209015 H 35.80682193 42.34303076 28.95258660 H 39.21294951 40.28771846 32.88283093 C 37.63527263 40.10738459 34.28133460 H 37.80085048 39.03679107 34.41337207 H 36.05369914 38.74994104 36.41688454 C 36.57424671 41.55936558 28.90139523 H 37.20338411 41.76176373 28.02086319 C 37.40745483 41.48926790 30.17638962 H 38.14948987 40.68045674 30.08172068 H 36.76001130 41.22263372 31.02451534 C 38.11411402 42.81985175 30.45484401 H 38.68034079 43.12787639 29.55773348 H 37.36451664 43.60731898 30.62952379 C 39.09956252 42.79966000 31.62511200 H 39.61038326 43.76900109 31.70061435 H 39.87858277 42.03554490 31.48360556 S 38.36753515 42.54246961 33.27914580 C 38.42441865 40.80116962 33.43631285 S 36.40596620 40.84880275 35.27805207 NAME = C19H10N2O4S2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H10N2O4S2/c20-9-12-15-10-5-1-3-7-13(10)26(22,23)18(15)16-11-6-2-4-8-14(11)27(24,25)19(16)17(12)21/h1-8H,21H2 # SMILES : N#Cc1c2c3ccccc3S(=O)(=O)c2c2c(c1N)S(=O)(=O)c1c2cccc1 # Smarts: Unknown # Reference code: MUKJAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.27489765 18.11585764 29.89398877 O 21.18336307 19.92740704 31.22551146 C 22.52724943 17.55729106 33.21668400 H 21.54783837 17.14057293 32.98576879 C 21.81126793 20.91171216 28.06441209 H 21.33174099 20.16276924 28.68857441 H 21.20531286 22.66408317 25.19176876 C 23.06954666 21.43070500 28.38869296 C 21.15811049 21.36452601 26.91616198 H 20.17894843 20.95533152 26.67057095 C 21.73389915 22.32629584 26.08229288 C 22.98929192 22.85802069 26.38797393 N 27.89302588 20.72125483 33.22391657 C 23.77056290 20.22228955 30.59799229 C 24.74557870 20.06595462 31.60147958 C 24.36342322 19.08129712 32.63378477 C 25.06416343 18.66862314 33.77427949 H 26.04151663 19.07901512 34.01437514 C 24.49572432 17.71230221 34.61842275 H 25.04529528 17.39542414 35.50401074 C 23.24137456 17.15802462 34.34914888 H 22.81784587 16.41364583 35.02220492 C 23.10766653 18.50680480 32.39157822 C 23.94905214 21.11399307 29.53489554 C 25.93554296 20.81366113 31.54295998 C 26.97544598 20.71730790 32.50118774 S 25.20975081 22.93820888 28.10792072 O 26.27886649 22.53474288 27.20453559 O 25.17171594 24.32784326 28.54087287 N 27.29996415 22.45935566 30.40383280 H 28.02061495 22.33992736 31.10538042 H 27.48281224 23.08605045 29.63113989 H 23.45821100 23.60915725 25.75389572 C 23.62205730 22.39629319 27.53051993 C 25.14203489 21.84857617 29.50902367 C 26.15948972 21.73775575 30.46829702 NAME = C6H6N16O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C6H6N16O6/c23-20(24)4-7-13-17(10-4)1-16(2-18-11-5(8-14-18)21(25)26)3-19-12-6(9-15-19)22(27)28/h1-3H2 # SMILES : O=N(=O)C1=N[N]N([N]1)CN(Cn1nnc(n1)N(=O)=O)CN1[N]N=C([N]1)N(=O)=O # Smarts: Unknown # Reference code: MUKLIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.87941511 19.55474403 23.63650990 N 23.95270500 18.84938938 25.83306068 O 26.93448390 19.37314057 26.72663573 O 23.55494178 19.29598463 26.90619647 O 24.14504521 17.67713202 25.54101239 C 24.37768022 24.63450711 25.21891674 H 23.47719122 25.15764417 24.87300290 C 26.43145180 23.80726711 24.10090798 H 26.72786317 23.33861671 23.15529728 H 26.89978691 24.79621258 24.18372118 C 24.20536619 23.00724823 23.35477829 H 23.15423400 23.31338048 23.41022425 H 24.53348889 23.00720147 22.30761829 N 24.99859352 23.90650189 24.14673833 N 27.04651777 23.03687106 25.19683936 N 26.89058670 21.73659743 25.37630693 N 24.28146233 21.58766333 23.74450100 N 24.92858074 20.68381615 22.97951408 N 23.82507434 21.09972680 24.88505279 C 23.76521193 22.50978950 27.90223148 H 25.09355259 25.36149724 25.61976581 C 27.54754274 21.57144878 26.51858369 N 24.13827569 21.59538152 28.98722253 N 22.48927362 22.79384098 27.56396845 N 22.57519942 23.62014824 26.55466725 N 23.89391308 23.81289529 26.34310968 N 24.67608554 23.13202369 27.16277909 N 27.75175274 23.64598521 26.17282598 N 28.08614418 22.70508647 27.01647660 N 27.66288135 20.25972892 27.16558764 O 23.24197768 21.26251188 29.75031899 O 25.31833410 21.25617727 29.02828387 O 28.47603511 20.17158148 28.07524906 NAME = C16H12N2O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H12N2O3/c17-16(19)14-10-15(21-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18(14)20/h1-10H,(H2,17,19) # SMILES : NC(=O)c1cc(Oc2ccccc2)c2c([n+]1[O-])cccc2 # Smarts: Unknown # Reference code: MULNEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.32360802 34.02013648 37.29485370 H 15.72089553 33.21115799 37.70654525 C 16.29131922 34.27359760 35.92270243 H 15.67519652 33.68093759 35.24795614 H 17.90323985 35.22760282 31.73225728 C 17.28357417 36.19665221 29.91150053 H 17.99056576 35.65206689 29.28635905 C 16.41722065 37.14407643 29.32935922 H 16.45730407 37.32827769 28.25625639 C 17.24027611 35.95609323 31.27008828 C 15.51540259 37.84358152 30.10788078 H 14.83374961 38.58078226 29.69236503 O 13.52377419 38.58138815 35.73376748 O 13.77792030 39.18620892 31.64320248 O 17.08923334 35.52154163 34.02794918 N 12.69402673 39.74010477 33.94319433 N 14.53325384 38.33465641 32.26416948 C 17.12117712 34.79849742 38.13564159 H 17.14145939 34.59833588 39.20623262 C 17.89290242 35.83377945 37.60425103 H 18.51712340 36.44234820 38.25783057 C 17.87020460 36.09623343 36.23401336 H 18.46337817 36.89923380 35.79857429 C 15.32035623 37.17453073 34.22470584 H 15.19330773 37.07128520 35.30025980 C 17.06606359 35.31119929 35.41108501 C 16.23673508 36.45045388 33.50237490 C 13.51264423 38.83952786 34.52847970 C 16.32826797 36.65520338 32.09449945 C 15.46313412 37.60612669 31.49232854 C 14.47260846 38.11291363 33.60894430 H 12.78496956 39.86535710 32.92630751 NAME = C15H22O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H22O2/c1-8-7-9(16)12-13-11(8)15(12,4)10(17)5-6-14(13,2)3/h5-6,8-9,11-13,16H,7H2,1-4H3/t8-,9+,11-,12+,13-,15+/m0/s1 # SMILES : C[C@H]1C[C@@H](O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)C(=O)C=CC3(C)C # Smarts: Unknown # Reference code: MUMSOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.78012594 24.24496647 34.48011231 C 25.27463127 23.91357064 34.34850879 H 24.66828569 24.73073844 34.76466616 H 25.02148301 22.98964971 34.88375319 H 24.98854114 23.78234925 33.29590315 C 26.37787490 22.97178038 39.46901656 H 25.97673882 23.48797155 40.35291189 H 25.66267460 22.18403573 39.19297212 H 25.58136444 24.37209548 38.07853747 H 26.43909202 22.42442624 36.75643446 H 26.89350633 25.99343360 39.05679065 H 26.47304173 26.37777014 34.11218984 H 26.81621205 25.44331932 32.63974076 H 26.46648083 25.32219315 36.26328250 C 27.04024636 23.31348608 36.99491385 C 27.10454201 24.47376463 35.95999019 C 27.55420112 23.14063126 33.82957777 C 28.46368098 22.30938179 34.36183157 C 28.98587768 22.20057982 35.74366336 C 28.61218924 23.15678209 36.89021538 C 28.57344775 24.65718461 36.42977156 C 29.45376600 22.75598540 38.09912256 H 29.30622776 23.40965528 38.95874785 H 30.51852856 22.79280386 37.83875882 H 29.23774849 21.72102789 38.39001434 H 27.31478041 22.48488193 39.76527555 O 29.76551024 21.27311107 35.95803869 H 27.32490319 23.00331185 32.76675307 H 28.91274956 21.55129508 33.71695790 C 28.48250387 25.63966315 37.60910437 C 27.50258472 25.14999981 38.70709539 H 28.12325634 24.86355094 39.56498030 C 27.07055986 25.55071174 33.70317321 H 28.13093186 25.82688168 33.76818920 O 29.73577452 25.89409976 38.25953123 H 28.10441066 26.58795290 37.17991827 H 30.34984814 26.24685624 37.59662339 H 29.33242684 24.98644574 35.70287020 NAME = C18H15N3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H15N3S/c19-13-16-11-12-21-18(16,15-9-5-2-6-10-15)22-17(20-21)14-7-3-1-4-8-14/h1-10,16H,11-12H2/t16-,18+/m0/s1 # SMILES : N#C[C@@H]1CCN2[C@@]1(S[C]([N]2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MUQWIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.80724900 32.00759319 35.87212054 C 41.08397496 33.65331125 37.24229120 H 40.41419385 34.32271181 36.70297392 N 46.13500383 36.29044514 39.53045257 C 42.58991695 33.25515551 39.10704564 C 42.80413247 31.94727791 38.63273470 H 43.47416098 31.29075933 39.18515343 C 42.16869476 31.50840598 37.47721273 H 42.34389337 30.49374821 37.11936815 C 41.71921366 34.09952964 38.39975214 H 41.54737332 35.11777288 38.75139980 S 42.87469395 35.29478974 41.04774902 N 44.18647504 33.04277660 40.92011747 N 44.64407334 33.63249110 42.06818792 C 44.22493200 35.05034165 42.27194934 C 43.27474878 33.72098339 40.30907954 C 46.10038631 33.49886063 42.29052958 H 46.30760522 32.75630960 43.07243287 H 46.56936320 33.16347456 41.35648416 C 46.57907348 34.90175629 42.69903838 H 46.53201688 35.03514674 43.78722591 H 47.60423443 35.10065572 42.37031546 C 45.55598657 35.86316904 42.04965721 C 45.85645561 36.10348221 40.64336526 C 43.69134964 35.30390677 43.67739415 C 43.40971372 36.60928132 44.10515222 C 42.68541142 35.77434111 46.25606739 H 42.29567613 35.95686775 47.25719509 C 42.96035625 34.47352632 45.83447149 H 42.78502242 33.63283946 46.50580062 C 43.45629363 34.23857721 44.55145872 H 43.65902561 33.22534662 44.20724394 H 45.52680998 36.83126625 42.56533498 H 43.56269220 37.45451945 43.43190020 C 42.90672932 36.84223453 45.38388352 H 42.68515056 37.86175972 45.69891290 NAME = C19H17NS(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H17NS/c21-19(17-7-3-1-4-8-17,18-9-5-2-6-10-18)15-16-11-13-20-14-12-16/h1-14,21H,15H2 # SMILES : SC(c1ccccc1)(c1ccccc1)Cc1ccncc1 # Smarts: Unknown # Reference code: MURMER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 27.12965964 9.09799352 19.75750089 C 25.58180277 8.73084844 18.79262741 C 24.53232531 8.04709844 19.72691310 H 24.99578526 7.15562191 20.16754757 H 23.69696806 7.71234338 19.09291885 H 22.51804524 9.97076773 19.64297973 C 24.94595002 9.96426027 18.13645819 C 25.22379830 11.27552722 18.52698257 H 25.98710512 11.45904209 19.28090713 C 24.54152534 12.35287612 17.95632927 H 24.77445038 13.36719744 18.28034518 C 23.57045621 12.13513063 16.98131882 H 23.03835717 12.97541860 16.53582553 C 23.29269383 10.82827010 16.57216511 C 23.97517241 9.75674003 17.14230928 H 23.75697477 8.74287379 16.80464506 C 26.09922672 7.77501667 17.70855350 C 26.93230858 8.29561847 16.70453410 H 27.17237393 9.35890875 16.70962342 C 27.44484838 7.47646255 15.70286651 H 28.09111950 7.90326426 14.93593466 C 27.12743578 6.11636960 15.67657436 H 27.52363226 5.47404643 14.89039196 C 25.79045866 6.41087423 17.67395619 H 25.14852895 5.96743776 18.43233742 C 26.29750228 5.58939983 16.66362933 H 26.03913152 4.53047534 16.65422182 N 23.00216287 10.52654851 22.94511858 C 23.98971308 8.90979994 20.83677903 C 22.96408590 9.84103493 20.62866135 C 22.51495753 10.61357783 21.69852326 H 21.71699364 11.34465492 21.54635127 C 23.97363767 9.62592799 23.14462345 H 24.35853504 9.55232290 24.16501386 C 24.49086974 8.80616473 22.14053066 H 25.27588519 8.08580237 22.37401874 H 26.54649218 9.77093094 20.78118777 NAME = C20H19N5O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H19N5O/c1-3-9-25-19(26)16-13(2)15(10-21)18(24)20(11-22,12-23)17(16)14-7-5-4-6-8-14/h4-8,17H,3,9,24H2,1-2H3,(H,25,26)/t17-/m1/s1 # SMILES : CCCNC(=O)C1=C(C)C(=C(C([C@@H]1c1ccccc1)(C#N)C#N)N)C#N # Smarts: Unknown # Reference code: HARGAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.55598307 9.63132809 17.08684190 C 14.84483929 9.46270149 20.34117430 N 15.13654148 8.34369272 20.23160949 C 16.97039137 10.61346970 18.16407986 C 18.30376027 10.28675283 17.92000487 C 19.30954091 10.80105921 18.73863413 H 16.18598401 10.21154966 17.52170668 H 20.35230518 10.54681871 18.54995254 O 14.19952902 13.67674802 17.55385705 C 15.57788446 16.12069758 17.37474378 C 16.76761248 15.78004261 16.46869919 C 16.82615553 16.67513554 15.23141559 H 15.63433096 17.16848277 17.70689657 H 14.63833629 15.99532758 16.82088922 H 16.68507505 14.72425866 16.17174024 H 16.91834098 17.73656949 15.50437896 H 15.91963970 16.56762851 14.61922793 H 17.68554774 16.42115083 14.59775186 C 14.92078405 12.69977435 22.16021687 C 14.86632963 11.33898357 21.95639446 C 14.47913338 10.87055187 20.54541293 C 15.15789508 11.79022271 19.45851041 C 14.91404947 13.24673309 19.78360089 C 14.76633124 13.67071998 21.06503101 C 15.15704922 13.14246656 23.48478977 N 15.36950071 13.44360122 24.59412884 N 15.04610385 10.40117753 22.90426135 C 13.00975948 10.98429886 20.43262034 C 16.62418277 11.45721338 19.22671705 C 18.97514419 11.64899032 19.79631336 C 17.64206309 11.97996261 20.03572755 C 14.81794561 14.08250542 18.54100540 N 15.48822713 15.27307012 18.55515058 C 14.43729662 15.07779878 21.48332220 H 14.61499753 11.59124521 18.52369829 H 15.04689214 9.41567309 22.66982801 H 15.28459649 10.67582512 23.85104630 H 19.75635534 12.05927781 20.43609175 H 17.39249774 12.65567165 20.85323216 H 16.12907796 15.44202024 19.32171682 H 17.70103296 15.87247420 17.04709587 H 15.29303668 15.55786102 21.98350038 H 13.61911466 15.06791146 22.21642874 H 14.13700524 15.69912536 20.63568942 NAME = C17H10ClN3O4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H10ClN3O4/c18-15-19-16(24-13-7-3-1-5-11(13)9-22)21-17(20-15)25-14-8-4-2-6-12(14)10-23/h1-10H # SMILES : O=Cc1ccccc1O[C]1=NC(=[N]=[C](=[N]=1)Oc1ccccc1C=O)Cl # Smarts: Unknown # Reference code: MUSZIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.32776350 32.80214288 29.96362499 H 16.56152154 32.33592172 29.34559990 C 18.58305640 33.07035179 29.43407114 H 18.83172683 32.82594419 28.40139917 C 20.91372385 33.94987396 29.62735754 N 21.00194609 32.61611645 33.04381072 O 20.21504228 34.67104927 32.33908878 C 21.06206337 33.95460441 33.10004477 C 19.27501361 33.98660867 31.54796385 C 18.02165097 33.73381708 32.09095172 H 17.82191909 34.00341352 33.12683466 C 17.04705705 33.13621806 31.29317749 H 16.06244214 32.93205879 31.71284520 C 19.58191982 33.67192022 30.21695740 H 21.64273250 34.46225414 30.29544733 Cl 21.89278816 30.29891004 33.83413613 N 22.78362698 32.61611892 34.62446097 N 21.89278505 34.69215212 33.83413472 O 23.57052914 34.67105480 35.32918018 O 22.56438679 33.65646567 39.18320718 C 21.89278701 32.02789961 33.83413604 C 22.72350833 33.95460701 34.56822540 C 24.51055778 33.98661515 36.12030577 C 25.76392046 33.73382184 35.57732013 H 25.96365190 34.00341882 34.54143710 C 26.73848621 33.13616504 36.37508493 H 27.72312936 32.93207098 35.95541134 C 26.45781157 32.80215092 37.70464393 H 27.22405539 32.33592957 38.32266694 C 25.20251510 33.07035372 38.23419577 H 24.95384354 32.82594085 39.26686729 C 24.20364481 33.67191300 37.45130893 C 22.87186021 33.94990192 38.04092018 H 22.14281407 34.46221499 37.37281956 NAME = C14H21NO2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H21NO2/c1-5-9-12(16)17-10-8-6-7-14(4,11(10)15-9)13(8,2)3/h8-10H,5-7H2,1-4H3/t8-,9+,10-,14+/m1/s1 # SMILES : CC[C@@H]1[N][C]2[C@H](OC1=O)[C@@H]1C([C@@]2(C)CC1)(C)C # Smarts: Unknown # Reference code: MUTVOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.81038648 35.70362019 40.19336173 C 39.74140047 34.66341685 40.64890731 H 38.72856263 35.00808769 40.40174555 H 39.88984853 33.71509244 40.11611108 C 39.96894392 34.51123946 42.18203143 H 40.29938773 33.49971149 42.44466414 H 39.06072852 34.71030852 42.76573272 C 41.11522365 35.70772090 38.70993588 H 40.20983275 35.92981122 38.12915509 O 41.21639815 40.25058635 42.86638076 O 41.03617575 38.03057172 42.88635497 N 40.22632655 38.13343507 40.14143681 C 40.37095848 36.90116952 42.27844292 H 39.35108605 36.86352854 42.69464176 C 40.78521723 39.25568239 42.32950283 C 39.99489104 39.29317356 41.01574059 H 40.37811469 40.17886915 40.48878987 C 40.36643414 37.03264778 40.76244194 C 38.49119693 39.53345103 41.28578975 H 38.40994690 40.40436602 41.95221820 H 38.07469045 38.67493559 41.83577516 C 37.69288257 39.76688060 40.00367513 H 36.63433899 39.94531067 40.23391826 H 37.75599629 38.90378602 39.32940449 H 38.06992089 40.64306698 39.45803686 H 41.57137421 35.44319632 43.44488220 C 41.99574140 35.41270583 41.21341099 C 42.61392061 34.01752493 41.05389783 H 43.25914708 33.79242867 41.91525715 H 43.24641640 33.98161291 40.15668085 H 41.87916896 33.20904727 40.97057401 H 41.49436501 34.72964570 38.38406552 C 43.14139445 36.43206854 41.15162312 H 43.84747228 36.25475514 41.97452070 H 42.81656380 37.47421020 41.22190305 H 43.69840765 36.32187404 40.21100717 H 41.85605659 36.47530987 38.45405262 NAME = C7H6N2O(2):GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C7H6N2O/c1-5-2-3-9-7(10)6(5)4-8/h2-3H,1H3,(H,9,10) # SMILES : N#Cc1c(C)ccnc1O # Smarts: Unknown # Reference code: MUVGEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.46784492 20.56944357 17.68160832 H 30.35299154 19.31823665 18.91416756 H 28.87270875 20.12975540 18.34327158 O 32.68168911 22.99504929 21.60817719 H 32.52928781 23.67923136 22.28800169 N 30.40898543 23.27475514 21.67822197 C 31.46082213 22.65688630 21.15047880 C 31.36824008 21.67017075 20.14094324 C 30.08817889 21.31843189 19.66315146 C 28.99091915 21.97635140 20.22722079 H 27.98031058 21.74335108 19.89553962 C 29.19797048 22.93278543 21.21723700 H 28.35294648 23.45630149 21.66900857 C 32.53839376 21.05054004 19.62321277 N 33.47573490 20.52140127 19.17577639 NAME = C15H15NO(3):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H15NO/c17-16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,17H,11-12H2 # SMILES : ON=C(Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: MUWCOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.81516860 45.31304103 36.99862950 C 31.81830842 44.47495938 37.49962771 C 31.36434018 44.64994470 38.80873431 H 30.58350741 44.00184929 39.20739438 C 31.90534755 45.65569970 39.60833335 O 36.11122078 45.67513032 41.69894041 H 36.37613229 44.78917151 41.40573275 N 35.09223149 45.97953500 40.75867611 H 31.55086479 45.78624197 40.63234054 C 32.90738488 46.50123839 39.11610749 C 33.35372137 46.31818059 37.80314212 H 34.13615510 46.96823492 37.40794372 H 33.17458803 45.18535783 35.97728739 C 35.01018887 48.13513593 42.00004970 H 35.12404655 49.12812833 41.54034477 H 35.98626776 47.83932558 42.40349439 C 33.98025251 48.21507248 43.10959912 C 33.71755856 47.09663854 43.91460039 H 34.27185371 46.17296209 43.74414679 C 32.75779988 47.15885638 44.92365745 H 32.56779374 46.28174740 45.54270956 C 32.04078406 48.33780697 45.14340231 H 31.29032463 48.38464371 45.93233297 C 32.29176739 49.45412099 44.34583866 H 31.73763555 50.37887057 44.50795741 C 33.25390165 49.39001123 43.33556622 H 33.44625096 50.26646336 42.71417377 C 34.59671960 47.15131591 40.92802412 C 33.48878761 47.58193403 39.99130165 H 32.69429661 48.02935271 40.61123848 H 33.87562257 48.40658796 39.36809461 NAME = C15H15N3O3S2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H15N3O3S2/c1-10-2-4-11(5-3-10)14(19)18-15(22)17-12-6-8-13(9-7-12)23(16,20)21/h2-9H,1H3,(H2,16,20,21)(H2,17,18,19,22) # SMILES : S=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)S(=O)(=O)N # Smarts: Unknown # Reference code: MUWCUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.78403661 34.08538673 35.56049119 O 28.23127378 31.95294926 34.25688961 C 29.77511740 34.02943277 33.85889281 H 30.17755893 32.30832271 32.61918287 N 29.63594315 32.56351807 36.21334918 H 30.33942631 31.89620865 35.89833211 H 30.04105353 33.31772728 36.76707483 C 30.39372495 33.36047352 32.79754324 C 31.25809189 34.05536243 31.96578270 H 31.73701753 33.54333200 31.13004514 S 32.69414907 38.59464127 32.15839242 O 33.75380701 35.33676292 29.10741057 N 32.40340019 36.01486049 31.27122180 H 32.75833942 35.39765323 30.51393045 N 33.76485948 37.42550275 30.06670021 H 34.16264051 38.35927180 30.03627330 C 31.51891608 35.42405999 32.17861238 C 30.88318635 36.09007389 33.23956383 H 31.06999512 37.14833348 33.39821167 C 30.01422067 35.38834802 34.07043139 H 29.50099229 35.90614585 34.87967724 C 32.91421599 37.26598287 31.17914174 C 34.12607027 36.51955362 29.08727219 C 35.00440021 37.04908067 28.00871630 C 35.13505950 38.41252816 27.70816762 H 34.56371663 39.16872327 28.24866343 C 35.71498877 36.11679742 27.23696881 H 35.59750347 35.05784805 27.46191069 C 36.54802048 36.54083712 26.21065319 H 37.09819385 35.80156201 25.62656479 C 36.69244662 37.90474343 25.90818734 C 35.96553755 38.82840336 26.67064518 H 36.04307902 39.89192997 26.44227628 C 37.60532864 38.35419804 24.80169223 H 37.42439631 37.78514775 23.87964641 H 37.47639308 39.41956892 24.57779093 H 38.65882213 38.19457142 25.07546515 NAME = C18H12Br2N4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H12Br2N4/c19-13-1-5-15(6-2-13)23-11-9-21-17(23)18-22-10-12-24(18)16-7-3-14(20)4-8-16/h1-12H # SMILES : Brc1ccc(cc1)n1ccnc1c1nccn1c1ccc(cc1)Br # Smarts: Unknown # Reference code: MUWDAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.40935685 16.39562724 28.29593366 Br 26.69714318 19.02171356 17.78114673 C 27.20235536 19.00192480 19.61793717 C 26.37067003 18.37970700 20.54880607 H 25.44120133 17.91224220 20.23060779 N 28.36816367 15.43745210 24.90440660 N 28.88369789 16.11752019 22.83483064 N 28.81840643 18.31133656 25.74564866 N 28.31214795 18.97138303 23.66737090 C 28.80149476 14.83370906 27.22773991 H 29.76133846 14.41903681 26.92270392 C 28.41305263 14.79538271 28.56577986 H 29.05796783 14.33874002 29.31367348 C 27.19559880 15.36382522 28.93560096 C 26.35873659 15.95964128 27.99217881 C 26.74933886 15.98242665 26.65640185 H 26.10730887 16.44082969 25.90592592 C 27.97187695 15.42657685 26.27557997 C 28.57129664 14.30397375 24.13972720 H 28.44991812 13.31503344 24.56413045 C 28.87706033 14.74928622 22.87452441 H 29.09572302 14.15487682 21.99377420 C 28.57551460 16.51892035 24.06363872 C 28.54597674 17.89854770 24.51217063 C 27.93783060 18.96729847 22.28994777 C 26.74054838 18.37099370 21.89066804 H 26.10218328 17.89237954 22.63161205 C 28.39454579 19.61028921 20.00613303 H 29.03596545 20.08708126 19.26787320 C 28.76091439 19.67833719 25.70490648 H 28.94239002 20.28064804 26.58873493 C 28.45966099 20.11174168 24.43448631 H 28.30840193 21.09536233 24.00732725 C 28.76263607 19.58608739 21.35021485 H 29.70331686 20.03236511 21.66998140 NAME = C21H23NO2S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H23NO2S/c1-22(2)19-17(21(23)24-3)14-25-20(16-12-8-5-9-13-16)18(19)15-10-6-4-7-11-15/h4-13,17,19H,14H2,1-3H3/t17-,19-/m0/s1 # SMILES : COC(=O)[C@H]1CSC(=C([C@H]1N(C)C)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HAVRIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 12.69809086 9.21025443 32.60085925 N 13.73047530 8.44139229 28.68450076 C 13.23346406 7.61595527 32.07290620 C 13.95768371 7.34948981 30.95206064 C 14.44010755 8.41558294 29.98892912 C 14.48754375 9.83398382 30.60458022 H 12.36774352 10.27729763 30.44330562 C 12.84277507 6.58965444 33.07570733 C 11.49817338 6.41231239 33.43634986 H 10.73449965 7.03118459 32.96528074 C 11.13641836 5.44433908 34.37275855 H 10.08625727 5.31029572 34.63252233 C 12.11346104 4.64917576 34.97345655 H 11.83073417 3.89381119 35.70653163 C 13.45625854 4.83140330 34.63506963 H 14.22656060 4.22134129 35.10686719 C 13.81884469 5.79467624 33.69695393 C 14.28902883 5.95397461 30.55793084 C 13.29384531 4.96797106 30.44394285 H 12.25950336 5.23047400 30.66188963 C 13.61021068 3.66805204 30.05613516 H 12.81844290 2.92309685 29.97451071 C 14.93107517 3.32054274 29.76637845 H 15.17879473 2.30414212 29.46104357 C 12.32509954 8.05119987 28.67099385 H 11.84754667 8.47695513 27.77660450 H 11.79639965 8.43777489 29.54748669 H 12.17364920 6.95354213 28.64435170 C 14.45778859 7.81997194 27.58580963 H 15.49697254 8.17139460 27.58158224 H 14.46137562 6.71140255 27.62348596 O 14.32725092 11.83446960 29.21919490 C 13.15720332 10.27123649 31.20392454 H 13.22078093 11.28563916 31.61474354 O 16.14298032 10.48863699 29.03454104 H 15.48254946 8.17156300 29.74494816 H 15.25433627 9.82721256 31.39831914 H 14.86613258 5.93538431 33.43255206 C 15.93149227 4.28871531 29.86929011 H 16.96784475 4.02951696 29.65135559 C 15.61250976 5.58916705 30.25641850 H 16.40930138 6.32885357 30.34453645 H 15.94850313 11.35943673 27.14100663 H 17.60767197 10.94769535 27.70820518 C 14.93275036 10.83687809 29.54843935 C 16.63583583 11.35820089 27.99625129 H 16.74496674 12.38433520 28.36802958 NAME = C14H18N2O(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18N2O/c1-14(2)15-10-6-9-12(15)13(17)16(14)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/t12-/m0/s1 # SMILES : O=C1[C@@H]2CCCN2C(N1c1ccccc1)(C)C # Smarts: Unknown # Reference code: MUXMUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.53314289 36.86471892 34.94796685 H 34.49333500 37.37872120 33.98153913 H 34.38644949 37.61038377 35.73831017 H 33.70311685 36.14886365 35.00048042 C 37.85094284 34.52258302 32.58863259 H 38.41949044 35.31343979 32.08140163 H 38.45490339 33.61013251 32.54083660 C 36.45221112 34.34086430 31.97194429 H 36.42324317 34.57572447 30.90097775 H 36.10235020 33.30745553 32.10333585 C 35.58770172 35.28722371 32.79872820 N 36.08742455 35.06367184 34.17040048 C 37.55856883 34.94713185 34.04081996 C 35.88145513 35.52514390 36.57534273 H 35.02050770 34.86009355 36.71349758 H 36.79519268 34.94096341 36.74022589 H 37.96018147 34.21924290 34.76418223 H 35.74265795 36.32873203 32.44875900 O 39.25368978 36.72665666 34.28315716 N 37.04743286 37.02763984 34.96903194 C 38.10710306 36.32818386 34.42716191 C 35.85167540 36.12695861 35.15974061 H 35.83962851 36.31784714 37.33388682 C 37.21720482 38.27688584 35.62869862 C 37.99361146 38.36057210 36.79131159 H 38.47458959 37.46218800 37.17558231 C 38.15676786 39.58539192 37.43601493 H 38.76584031 39.64312016 38.33801736 C 37.54616991 40.73386685 36.92838582 H 37.67373267 41.69030268 37.43485236 C 36.78174334 40.65503507 35.76310323 H 36.31560393 41.55069411 35.35272934 C 36.62362091 39.43315608 35.10984490 H 36.05117786 39.36854652 34.18558968 NAME = C13H15NO2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H15NO2/c1-14-10(15)12-6-2-3-7-13(12,11(14)16)9-5-4-8-12/h2-5H,6-9H2,1H3/t12-,13+ # SMILES : CN1C(=O)[C@]23[C@@](C1=O)(CC=CC3)CC=CC2 # Smarts: Unknown # Reference code: MZPROD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.32411666 22.23261923 30.98553668 C 18.62889759 22.63903777 29.20491436 C 18.25573764 22.53676176 26.73303703 C 22.17260225 22.25465242 29.37732053 C 21.36431471 21.53032333 30.15988274 H 17.46449989 21.86153844 27.07313551 H 17.82344941 23.38162293 26.18343304 H 18.94832061 22.00607065 26.06868374 H 21.44514914 20.44425554 30.21227045 N 18.95901447 23.01364599 27.90856850 O 17.72341252 21.87792008 29.49445622 H 19.57739219 21.53191039 31.38087729 H 20.80088415 22.71056586 31.85981959 H 17.92012396 23.56634041 31.55111941 C 20.03087158 23.89179914 27.84646948 C 18.72313046 24.19669508 31.14775143 C 18.18161875 25.42892745 30.48047944 C 18.98883624 26.15243689 29.69604507 C 20.41210559 25.71072396 29.50649554 C 20.52723484 24.18125049 29.27213541 C 22.01518774 23.74832045 29.34739096 H 22.55019174 24.19653623 28.50011252 H 17.14240897 25.71420735 30.64620009 H 18.63705641 27.05398733 29.19375399 H 21.00399871 25.96070983 30.40499311 H 20.88947287 26.22768948 28.66396159 H 22.44988460 24.18869485 30.26238781 O 20.48390237 24.34481052 26.81046779 H 19.35830238 24.48380084 32.00462598 H 22.94170401 21.78533409 28.76326396 NAME = C7H17Cl4N3O2P3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C7H17Cl4N3O2P3/c1-3-7(4-2)5-15-19(16-6-7)13-17(8,9)12-18(10,11)14-19/h17-19H,3-6H2,1-2H3 # SMILES : CCC1(CC)COP2(OC1)[N]P(Cl)(Cl)[N]P([N]2)(Cl)Cl # Smarts: Unknown # Reference code: NABJIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 176, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.12322508 18.72122542 23.81095445 H 8.78490510 17.84242437 23.74824223 C 8.26868243 19.60905119 22.56028644 C 7.75681993 18.80374488 21.35209676 H 8.39031360 17.91934634 21.17852082 H 7.75298736 19.40825237 20.43806826 C 7.45224532 20.91032933 22.76159475 H 7.80271310 21.38834798 23.68924249 H 6.40565932 20.63527298 22.95185644 C 7.50221639 21.92574087 21.61904679 H 7.09145731 21.52004462 20.68456416 H 6.90018934 22.80763762 21.87333253 H 8.52209090 22.27744627 21.41117001 N 4.51203377 17.44247097 23.03916017 N 4.46521188 14.68196126 22.92700043 N 6.84130992 16.03671472 22.62701025 O 6.75571550 18.25912457 24.00754482 O 6.37941316 18.36378219 21.51979917 P 6.08676630 17.45207508 22.80062899 P 3.70468022 16.07610287 23.10485751 P 6.04587948 14.67012226 22.68567342 Cl 2.19568615 16.14829521 21.75009989 Cl 2.67417618 16.01347557 24.85200914 Cl 6.88529809 13.46449411 24.09254204 H 8.35958967 19.27473648 24.72684706 C 9.77443780 19.86956420 22.30459242 H 9.87998126 20.34589577 21.31724411 H 10.27948373 18.89411653 22.21565020 C 10.50527361 20.71936385 23.34742455 H 10.47369969 20.27060706 24.34935155 H 11.56327491 20.82311858 23.07409575 H 10.08748734 21.73161458 23.42339608 NAME = C17H24O:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H24O/c1-10-8-13-15(14(11(10)2)12(3)18)17(6,7)9-16(13,4)5/h8H,9H2,1-7H3 # SMILES : CC(=O)c1c(C)c(C)cc2c1C(C)(C)CC2(C)C # Smarts: Unknown # Reference code: HECDUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.38305934 30.13938668 31.55601185 C 36.33314513 30.77136682 32.97841265 C 35.56457547 29.49793690 35.18571392 C 34.25780137 27.46299094 34.86289927 C 34.41610135 27.60606946 33.48238222 C 35.11705677 28.68441841 32.95291908 C 35.68849145 29.64551382 33.79305335 C 35.89533905 27.78771913 30.70808264 C 34.01662807 29.44704627 30.82083606 C 37.75382085 31.16054956 33.42001791 C 35.43542079 32.02988251 33.00673896 H 36.23218360 30.89440594 30.77153335 H 37.38423807 29.71097406 31.39642337 H 33.97327645 26.85880138 32.82020489 H 36.80421631 27.40022866 31.18775951 H 36.14717818 28.07308759 29.67617952 H 35.16528902 26.96759394 30.65335173 H 34.18494007 29.72657533 29.77061672 H 33.57858694 30.30979466 31.33736776 H 33.27332680 28.63753195 30.83936200 H 37.76086935 31.71234758 34.36843406 H 34.41541652 31.80448690 32.67135535 H 35.36632919 32.43963173 34.02156942 H 33.14096413 25.64029766 34.59575687 C 34.83705180 28.41775898 35.72705375 C 36.21839981 30.48107877 36.13084693 C 37.49019295 30.01775195 36.81245195 C 34.63307347 28.28488895 37.21721460 C 33.47549930 26.29687901 35.40775824 O 35.75913139 31.59689083 36.31939328 H 37.33997289 29.05382377 37.31683892 H 35.19179805 27.43243934 37.63517737 H 34.93165483 29.18479739 37.76566612 H 33.57425624 28.10897673 37.45291066 H 32.58155581 26.62502420 35.96000746 H 34.07106162 25.69020383 36.10616718 H 35.84848327 32.80377725 32.34307634 H 38.20921380 31.81873944 32.66578567 H 38.39589753 30.27432882 33.52059694 H 38.26467192 29.84757526 36.05065467 H 37.83350394 30.77256297 37.52764914 NAME = C11H13F3O6:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H13F3O6/c1-5(15)18-4-9-8(19-6(2)16)3-7(10(17)20-9)11(12,13)14/h3,8-10,17H,4H2,1-2H3/t8-,9+,10-/m0/s1 # SMILES : CC(=O)O[C@H]1C=C([C@H](O[C@@H]1COC(=O)C)O)C(F)(F)F # Smarts: Unknown # Reference code: NADRIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.09803898 20.94064459 18.47735401 H 11.59721050 19.99045846 19.89778057 H 12.83144183 20.87239887 18.97100133 F 5.57399881 20.40335825 24.67475143 F 4.32898521 21.40282604 23.17662642 O 10.18036380 21.82932051 23.57280050 O 11.00181743 19.92153294 22.63301721 C 6.63058384 21.96341770 23.22023113 C 7.81349096 21.38590275 23.44865876 H 7.91922835 20.59689185 24.19339024 C 9.03926141 21.77603112 22.68493787 H 9.24394105 21.02119607 21.90883879 C 5.40413143 21.57076641 24.00194016 O 10.32271876 22.53183165 20.19328061 O 12.46605325 22.53551507 20.97435515 C 11.61187127 22.07297033 20.24608289 F 5.05147487 22.50676841 24.91908675 O 7.61814009 23.10887540 21.31053011 O 6.15993128 24.24350135 22.77448905 H 5.84543554 24.85479638 22.08871665 C 6.46994750 23.01467498 22.13902138 H 5.66708614 22.72071892 21.44447417 C 8.85092425 23.15304230 22.04877986 H 8.77866449 23.91563347 22.84504362 C 9.97329626 23.57972786 21.12155190 H 9.64205741 24.44272032 20.52980615 H 10.86287250 23.85051436 21.70344729 C 11.13125431 20.85392770 23.39741075 C 12.33887651 21.13812398 24.24073749 H 12.07811165 21.68281277 25.15366308 H 12.85253268 20.20159540 24.47590924 H 13.01551983 21.76666470 23.64341823 NAME = C12H16O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H16O2/c1-6-8-3-7(4-9(6)13)12(2)5-10(14)11(8)12/h6-8,11H,3-5H2,1-2H3/t6-,7+,8-,11+,12+/m1/s1 # SMILES : O=C1C[C@@H]2C[C@H]([C@H]1C)[C@@H]1[C@@]2(C)CC1=O # Smarts: Unknown # Reference code: NAFBOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.48654160 14.70887986 16.82161689 H 11.91571851 16.41540791 17.07212095 O 10.58413433 15.09803022 22.74134666 C 10.75984231 14.37271607 21.77750531 C 12.03347866 13.53342663 21.60866395 H 11.71881520 12.49444227 21.82884965 C 12.47672324 13.53013329 20.12137023 H 13.39716842 12.93754893 20.01982276 C 11.32720536 13.00464010 19.24259598 H 10.87919875 12.08117263 19.63512436 H 11.67976021 12.78322083 18.22523553 C 10.35190400 14.19665781 19.26294051 H 9.55911393 14.11622181 18.50419425 C 9.71698518 14.25899314 20.66779442 H 9.00803144 15.08711791 20.78644810 H 9.15154223 13.32723351 20.83985877 C 12.67497768 14.96510448 19.58304455 H 13.17904304 15.63869828 20.28977086 C 13.23788376 15.01825003 18.15754340 C 11.27168455 15.41641989 18.99079214 C 13.12928168 13.92277445 22.59528908 H 12.76534946 13.86532215 23.62733506 H 13.47261573 14.95335641 22.43493853 C 10.73295469 16.77519806 19.41782004 H 10.53546895 16.83295208 20.49540999 H 9.79741819 17.01035230 18.88869419 H 11.45402092 17.56875196 19.17622192 O 14.33176762 14.80293437 17.69418008 H 13.99385934 13.25432097 22.48994887 NAME = C10H15N3O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H15N3O4/c11-9-1-2-13(10(16)12-9)4-6-3-7(15)8(5-14)17-6/h1-2,6-8,14-15H,3-5H2,(H2,11,12,16)/t6-,7+,8-/m1/s1 # SMILES : OC[C@H]1O[C@H](C[C@@H]1O)Cn1ccc(nc1=O)N # Smarts: Unknown # Reference code: NAGLIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.38258416 18.24955695 15.74076289 O 7.48439839 17.18320372 16.03730192 N 10.24510562 16.17851801 12.86167131 C 10.51556886 16.86581643 11.61741884 N 9.45039904 17.10717728 10.79931587 N 7.23053259 17.00153004 10.25806686 C 8.22590048 16.74189567 11.15287723 C 7.92460018 16.08593864 12.38520778 C 8.98134766 15.82608171 13.20760826 H 8.37788383 18.33380364 14.64443396 H 7.46897824 17.56479752 9.45142441 H 6.26009112 16.91612825 10.52281116 H 6.91627054 15.80169179 12.67335728 H 8.86156959 15.35533602 14.18098981 H 7.51195237 17.02063228 16.99350148 H 8.01880246 19.20825393 16.15710169 C 11.44778468 16.93676315 14.92200716 C 11.42577775 18.41715544 14.54050558 O 10.30590228 16.74598675 15.78163611 O 11.67178913 17.20219742 11.37352293 C 11.36166949 15.93493788 13.76963368 H 12.36411866 16.70128636 15.49409941 H 10.79046944 18.58743860 13.66058977 H 12.42131239 18.81082514 14.30215158 H 12.27454592 15.99194995 13.16544389 H 11.26594095 14.92289803 14.18587479 H 9.80843358 17.98929210 17.35287939 C 10.79771264 19.07965682 15.77043757 H 10.28487175 20.02323830 15.51554519 O 11.73285132 19.29761348 16.83597430 H 12.41345680 19.90922994 16.51427605 NAME = C13H16N2O3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H16N2O3/c1-9(16)18-8-13(2)14-12(17)10-6-4-5-7-11(10)15(13)3/h4-7H,8H2,1-3H3,(H,14,17)/t13-/m0/s1 # SMILES : CC(=O)OC[C@@]1(C)NC(=O)c2c(N1C)cccc2 # Smarts: Unknown # Reference code: NAHDEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.57870161 34.40667139 27.57519180 O 40.67360157 31.20982626 29.75153632 N 41.06861286 32.71512242 27.28424222 C 40.59184080 33.82051786 27.95351061 C 42.05945352 31.76367411 27.77768431 C 42.65544411 33.57170310 29.35011890 C 43.43382088 34.02500924 30.43621972 C 43.01210843 35.10613374 31.20702306 C 41.81143125 35.76807009 30.93663987 C 41.03212780 35.32474359 29.87227192 C 41.43619044 34.24492932 29.08667664 C 41.39448591 30.65240913 28.64646608 C 41.27718172 31.15620435 30.98086483 C 40.49214856 31.95384711 31.98014625 H 40.46209596 32.39513209 26.53470161 H 43.63429321 35.42581236 32.04354521 H 41.49178994 36.61112877 31.54692832 H 40.08813547 35.80307988 29.61225703 H 40.65558493 30.11078508 28.04050110 H 39.41692748 31.90070723 31.78024492 H 40.72194922 31.60784029 32.99159380 H 40.79633576 33.00703884 31.88896645 H 43.28216152 31.79926621 25.98572789 O 42.31357718 30.56339122 31.19827258 N 43.06801396 32.51925673 28.53961715 C 44.31731081 31.84937570 28.87302193 C 42.66946460 31.08148513 26.54273005 H 44.35899304 33.52107810 30.70109172 H 44.26736937 31.30588575 29.83134563 H 45.12584023 32.58982541 28.92314455 H 44.57988537 31.14041917 28.08462161 H 43.27360361 30.20329704 26.79733909 H 42.15262613 29.94971304 29.01786498 NAME = CH2N4S:GW5000.v0 # Number of atoms: 8 # Common name: Unknown # InChI=1S/CH2N4S/c2-1-3-4-5-6-1/h(H2,2,3,5) # SMILES : Nc1nnns1 # Smarts: Unknown # Reference code: AMTHTZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.14426766 23.61781794 19.57649721 N 21.24446435 24.64203830 18.69357939 H 21.52829667 25.53757925 19.07457811 H 20.67049710 24.65559528 17.86295838 N 21.63141791 23.71301014 20.81455953 N 21.46431927 22.56790175 21.48646854 N 20.89307720 21.59380750 20.90288682 NAME = C16H10F3N3O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H10F3N3O/c17-16(18,19)15(11-6-2-1-3-7-11)21-14(23)12(10-20)13-8-4-5-9-22(13)15/h1-9H,(H,21,23)/t15-/m1/s1 # SMILES : N#CC1=c2ccccn2[C@](NC1=O)(c1ccccc1)C(F)(F)F # Smarts: Unknown # Reference code: NAMTUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 17.28707438 35.26391476 32.81279540 F 17.61236268 35.80929329 34.89454116 N 19.58533166 37.76462211 34.22689018 C 18.65087663 37.25455243 33.25958776 C 19.32363890 37.30889316 31.87906847 C 19.46509185 36.21802898 31.01468337 C 20.10733340 36.37844694 29.78396054 C 20.60509954 37.62198157 29.40219020 C 18.19029960 35.79855425 33.67814445 H 20.53254486 37.40352785 34.16418396 H 17.00011430 37.54171407 31.31917250 H 19.08578685 35.23522443 31.28025090 H 20.21650316 35.51819785 29.12442189 H 21.10392306 37.74122824 28.44085859 N 17.42182836 38.10926386 33.27882784 C 17.06194707 38.80415489 34.43664832 C 15.79514553 39.46630051 34.40753690 C 14.99511219 39.44359911 33.30066896 C 15.41778440 38.74843632 32.13646096 C 16.61531544 38.10012270 32.16645113 C 20.46534343 38.71455140 30.26160145 C 19.83485623 38.55776905 31.49156131 H 15.50394898 40.00142427 35.30909368 H 14.03870935 39.96475885 33.30991881 H 14.81479362 38.71559914 31.23342107 H 20.85383012 39.69153998 29.97602449 H 19.73753389 39.40755046 32.16649902 O 20.13068498 38.41911205 36.33905927 N 17.10295829 40.05322251 37.67646026 C 17.91449937 38.85001289 35.54365178 C 19.26915614 38.32702881 35.47392097 C 17.49253568 39.50577124 36.72139824 NAME = C11H14N2O4(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H14N2O4/c1-7(14)12-13-9-6-8(11(15)17-3)4-5-10(9)16-2/h4-6,13H,1-3H3,(H,12,14) # SMILES : COC(=O)c1ccc(c(c1)NNC(=O)C)OC # Smarts: Unknown # Reference code: NAPDAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.97989891 38.18766737 42.01901460 C 45.67905478 37.33153251 43.08114821 C 44.35209311 37.09008413 43.43330685 C 43.31823554 37.71035121 42.73035353 C 41.60077308 36.61769855 43.98937045 O 48.35049072 37.89057580 42.25512302 O 41.98584452 37.54481193 42.97678643 H 46.49424669 36.85520719 43.62233923 H 44.12900976 36.41267870 44.25465900 H 40.50670370 36.62134537 43.99408299 H 41.96345379 35.60386059 43.76119365 H 41.97154269 36.92869494 44.97812350 C 42.29206335 38.99368065 38.65527759 C 42.42339360 39.70987137 37.32781106 H 42.90442989 40.69311693 37.40383109 H 43.01137494 39.07831221 36.65113543 H 41.42655975 39.82986009 36.88532606 C 43.61272461 38.58542976 41.65609621 C 44.93885924 38.80938958 41.30904170 C 47.40688994 38.40202675 41.67804859 C 48.92743091 39.49728499 40.24136725 N 42.52740632 39.23609881 41.03360748 N 42.74252314 39.71370441 39.74354495 O 47.56227047 39.25509889 40.62204728 H 41.67812342 38.66862692 41.06387892 H 42.86041039 40.71904426 39.66676419 H 45.16996376 39.46237987 40.47162191 H 48.87694355 40.18893348 39.39531766 H 49.48959025 39.94452916 41.07103538 H 49.42042712 38.56266431 39.94508581 NAME = C17H18N2O4(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H18N2O4/c20-16-8-3-1-6-14(16)12-18-22-10-5-11-23-19-13-15-7-2-4-9-17(15)21/h1-4,6-9,12-13,20-21H,5,10-11H2/b18-12+,19-13+ # SMILES : Oc1ccccc1/C=N/OCCCO/N=C/c1ccccc1O # Smarts: Unknown # Reference code: HIDYEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.86417804 51.94426228 56.13015054 H 47.51420685 53.02153728 52.45463969 N 45.44898038 51.67727744 55.50621402 O 46.43884134 52.12124890 54.63362415 C 45.97367331 53.29166415 53.93443902 H 45.12796607 53.01456986 53.28531510 H 48.64681764 53.60397798 54.66693588 C 45.79854324 50.61792441 56.16191323 H 46.78661272 50.17099922 55.99468461 C 44.90566053 50.00594160 57.12104127 C 43.61062446 50.53464981 57.38404605 C 42.78448737 49.90371691 58.32319710 H 41.79768365 50.32608598 58.50819073 C 43.22456908 48.76892125 58.99537234 H 42.56820095 48.29143080 59.72300256 C 44.49701840 48.23645260 58.74777628 H 44.83607567 47.34779943 59.27760649 C 45.32163610 48.85502949 57.81878712 H 46.31562370 48.45367420 57.61426412 H 46.76079316 54.61846271 52.45463969 N 48.82601963 55.96272257 55.50621402 O 47.83615867 55.51875109 54.63362416 C 48.30132670 54.34833585 53.93443902 H 49.14703394 54.62543014 53.28531510 H 45.62818237 54.03602202 54.66693588 C 47.13750000 53.82000000 53.11120529 C 48.47645676 57.02207558 56.16191324 H 47.48838727 57.46900076 55.99468463 C 49.36933947 57.63405840 57.12104127 C 49.77798159 59.40354740 58.74777629 H 49.43892432 60.29220057 59.27760650 C 48.95336389 58.78497050 57.81878713 H 47.95937629 59.18632578 57.61426414 O 51.12752611 56.00731717 56.75367404 H 50.41082198 55.69573774 56.13015052 C 50.66437555 57.10535020 57.38404604 C 51.49051263 57.73628310 58.32319709 H 52.47731636 57.31391405 58.50819071 C 51.05043091 58.87107876 58.99537234 H 51.70679904 59.34856921 59.72300255 NAME = C21H26N2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H26N2/c1-3-21-15-17(2)14-19(11-12-22)20(21)10-7-13-23(21)16-18-8-5-4-6-9-18/h1,4-6,8-9,17,19-20H,7,10-11,13-16H2,2H3/t17-,19-,20-,21-/m1/s1 # SMILES : N#CC[C@@H]1C[C@@H](C)C[C@@]2([C@@H]1CCCN2Cc1ccccc1)C#C # Smarts: Unknown # Reference code: HIFPET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.97262162 23.85473837 25.44604682 H 22.88659858 23.90342183 25.67831944 C 24.29089574 22.55503631 24.72075728 H 25.32396178 22.59508088 24.34106300 H 23.62792819 22.45395780 23.84946410 C 24.13556429 21.36621081 25.66642230 H 24.44061562 20.42995203 25.17379640 H 23.07352064 21.25443439 25.93855639 N 24.77507586 24.02173594 26.66585564 N 24.04959939 17.47271767 29.52672539 C 24.98385514 21.58820196 26.91898026 H 26.01447105 21.78949545 26.57616978 C 25.10086973 20.34593259 27.83021483 H 25.57380845 19.56740199 27.20982841 C 26.03491950 20.63364692 29.01338462 H 26.06828012 19.76618520 29.68943163 H 27.05977521 20.76055590 28.62533767 C 25.64439695 21.89710769 29.78678949 H 24.64094325 21.74910472 30.22252150 C 25.57080440 23.10406015 28.84417378 H 26.56637064 23.30913174 28.41560809 H 25.27968023 23.98436695 29.43140017 C 24.59844032 22.91498071 27.65300786 C 23.20858674 22.90231212 28.14685979 C 22.05570966 23.00954835 28.50742158 C 23.73791027 19.75633358 28.28341792 H 23.19992327 20.44957252 28.94431509 H 23.08307243 19.59124987 27.41609012 C 23.89759842 18.48499783 28.97524758 C 26.61230930 22.16765353 30.94083790 H 26.64629144 21.31773969 31.63594056 H 26.31570572 23.05771729 31.51296307 H 27.63442801 22.33500697 30.56873125 H 24.19606469 24.71247492 24.79798142 C 25.24178358 26.42180018 26.33086715 C 26.57231465 26.26456619 25.92001709 H 27.10549257 25.35538735 26.19945788 C 27.19791559 27.24339520 25.14993557 H 28.23359225 27.10737691 24.83720286 C 26.50239600 28.39750668 24.77882339 H 26.99145347 29.16225593 24.17548051 C 25.17693540 28.56196664 25.18105182 H 24.62388034 29.45537730 24.89040669 C 24.55223037 27.57708806 25.94965106 C 24.57720751 25.37467254 27.19808686 H 25.01761770 25.42996171 28.20097940 H 23.50189074 25.62063009 27.31501774 H 23.51197055 27.70340234 26.25539076 NAME = C15H17NOS2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H17NOS2/c1-15(18-7-4-8-19-15)14-16-13-11-6-3-2-5-10(11)9-12(13)17-14/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-,13+/m0/s1 # SMILES : CC1(SCCCS1)C1=N[C@H]2[C@@H](O1)Cc1c2cccc1 # Smarts: Unknown # Reference code: NAXXIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.28692359 13.14021044 24.92185575 C 24.69349081 14.13819843 23.87834316 O 24.97948908 15.43903289 24.46667615 C 25.20066548 17.64205715 26.16150064 H 24.56389684 12.39553449 25.28632941 H 23.60463725 14.07888047 23.75841810 H 24.20207671 17.45327541 26.57798363 H 25.09410531 17.85145842 25.09084656 C 27.61628445 12.55120741 22.07836658 H 27.71442404 12.92134834 21.05688004 H 25.82094029 14.90546220 22.17590681 N 25.74328378 13.97844481 26.04162603 C 26.45447011 12.50190545 24.20153208 C 27.38197600 11.59753594 24.71640999 C 28.43094829 11.16834270 23.90098294 C 28.54662977 11.64350984 22.58968017 C 26.56724859 12.98072629 22.89208446 C 25.45331376 13.94131946 22.55395634 C 25.58899812 15.19437810 25.67118766 C 26.10021941 16.42248369 26.38292388 S 27.72738383 16.83164652 25.59715624 C 28.76692437 15.45733712 26.19194365 C 28.87418035 15.37111252 27.71321898 C 27.56283927 14.99458174 28.39814776 S 26.22306704 16.21763140 28.19649831 H 27.29398405 11.24246254 25.74361069 H 29.16545141 10.46142375 24.28685248 H 29.37122120 11.30355999 21.96296316 H 29.74595424 15.66775992 25.74077168 H 28.39839104 14.51423730 25.76300187 H 29.25060019 16.32437824 28.11285058 H 29.61768255 14.59372610 27.95870625 H 27.69471528 14.95022596 29.48788157 H 27.19454419 14.02198660 28.04884371 H 25.63558855 18.51483355 26.66120099 NAME = C12H14FN3O5:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C12H14FN3O5/c1-12(20)8(18)6(3-17)21-11(12)16-2-5(13)7-9(16)14-4-15-10(7)19/h2,4,6,8,11,17-18,20H,3H2,1H3,(H,14,15,19)/t6-,8-,11-,12-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)n1cc(c2c1nc[nH]c2=O)F # Smarts: Unknown # Reference code: NECHIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.56626083 31.84262541 30.35271651 H 28.13772267 30.93803019 30.60437903 H 26.97091682 31.62134917 29.45803358 O 25.72965518 31.13757529 31.77535453 H 26.16616081 30.56760809 32.43720489 O 27.71181657 31.39315715 33.60025250 H 28.61694720 31.13133312 33.37409670 H 23.48742847 33.98365242 26.91744521 N 25.06631355 35.33139378 26.67674182 H 24.76251060 35.56644355 25.73498660 C 24.36219813 34.41658801 27.40529587 N 24.67185400 34.04422477 28.61677644 C 25.77759614 34.66401695 29.10655398 C 26.58325988 35.61856042 28.44837559 C 26.24052691 36.02494391 27.10913967 O 26.79229829 36.82319631 26.36363482 C 27.61020999 35.95070910 29.36988912 F 28.59885287 36.83007342 29.16728593 C 27.42763805 35.22646137 30.52482971 H 27.99951745 35.22259018 31.44423194 N 26.29196298 34.43789603 30.35715086 C 25.76122465 33.45793028 31.29314848 H 24.79553921 33.14318118 30.87723972 H 28.27419412 32.64664670 30.11340963 C 27.37286384 32.55459185 32.83782715 H 28.26692159 33.16787646 32.64624553 C 26.31808044 33.36913864 33.58788759 O 25.58095588 34.07097995 32.57024228 H 25.65159736 32.66714824 34.12190710 C 26.85771526 34.38817880 34.58254319 H 26.01513200 34.84919021 35.12509921 H 27.48452094 33.86503449 35.31837019 O 27.67557987 35.38312892 33.97149381 H 27.08851084 35.90882478 33.40359086 NAME = C16H10Cl5NO3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H10Cl5NO3/c1-25-16(21)14(19)8-9(15(16,20)11(18)10(14)17)13(24)22(12(8)23)7-5-3-2-4-6-7/h2-6,8-9H,1H3/t8-,9+,14+,15-,16- # SMILES : CO[C@]1(Cl)[C@]2(Cl)[C@@H]3[C@H]([C@@]1(Cl)C(=C2Cl)Cl)C(=O)N(C3=O)c1ccccc1 # Smarts: Unknown # Reference code: NEGGOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 131, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 75.68939590 72.49141053 78.52379048 O 82.19781653 74.22105292 77.87923707 H 79.60518439 73.18524607 77.82516717 Cl 78.21284845 72.20461868 82.19883994 O 81.43195877 71.04784019 81.14162539 O 77.38905800 73.43844385 79.07335352 N 82.13974443 72.63374434 79.58568499 C 81.57417985 73.52715223 78.64974016 C 83.54927883 72.49360858 79.77577629 C 84.30327898 73.61509137 80.12781068 C 81.18484434 71.90369513 80.32190479 C 79.80637641 72.39017382 79.89031233 C 85.67746006 73.48147128 80.31594219 C 79.02832082 73.19744662 80.98926272 C 86.29061257 72.23670168 80.16255121 C 85.52680954 71.12104523 79.81616154 C 84.15270577 71.24488884 79.61716204 C 80.05958895 73.43835929 78.78890811 C 76.21719778 72.69583468 79.45974171 H 79.19785069 71.54135341 79.55865885 H 87.36491530 72.13585884 80.31415213 H 86.00117855 70.14748467 79.69744442 H 83.55003249 70.37986338 79.34716514 H 76.48711469 71.75417826 79.95419929 Cl 79.04856224 75.97666976 78.15176207 Cl 80.69341532 74.18258385 83.07644497 Cl 81.20867668 76.51757039 80.61636300 Cl 77.11782991 75.26958018 80.96248177 C 79.96326231 74.26100844 81.54643559 C 80.16740807 75.17806559 80.57991896 C 79.37983651 74.73954240 79.35561044 C 78.12155925 74.08387465 80.03379839 H 83.81459713 74.57997841 80.25166829 H 86.26976061 74.35454858 80.58765443 NAME = C14H13Cl5O5:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H13Cl5O5/c1-4-23-10(20)6-7(11(21)24-5-2)13(18)9(16)8(15)12(6,17)14(13,19)22-3/h4-5H2,1-3H3/t12-,13+,14+ # SMILES : CCOC(=O)C1=C(C(=O)OCC)[C@@]2([C@]([C@@]1(Cl)C(=C2Cl)Cl)(Cl)OC)Cl # Smarts: Unknown # Reference code: NEGHOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 9.34964907 15.55779481 27.26218133 O 8.41433330 21.74345202 27.33023741 O 6.79001404 20.51405311 26.30734271 O 6.45712642 16.88528542 26.73863400 O 9.69488872 17.99830960 24.77316580 C 10.31208659 19.36857020 26.65000125 C 8.78954847 19.44121421 26.88029879 C 8.36785867 18.20769153 27.22222206 C 9.61118656 17.29956439 27.23950962 C 10.96292890 19.04256887 27.99600869 C 10.34802930 17.93773627 25.96125482 C 8.00654806 20.69855957 26.86483705 C 5.89049615 21.65473343 26.37777595 C 4.55399693 21.21445783 25.82356175 C 6.97405130 17.74358857 27.42596853 C 9.33549496 16.77101720 24.10882819 H 6.32989647 22.48018538 25.80049109 H 4.12680123 20.39591947 26.41698838 H 4.64802184 20.87440370 24.78476614 H 4.47426527 18.10847834 27.64827666 H 9.10472748 17.06077385 23.07970480 H 8.45084864 16.32678271 24.58275815 H 10.17373152 16.06255534 24.11979838 Cl 10.86549107 16.96247834 29.77646115 O 6.37716168 18.40113355 28.43997077 C 10.54033232 17.81658414 28.34775398 C 4.96246940 18.11472090 28.63225736 C 4.40565416 19.17799322 29.55247520 H 4.87006399 17.10542532 29.05778963 H 4.92264953 19.17761370 30.52010276 H 3.33938475 18.98847449 29.73330949 H 4.50550890 20.17689269 29.10839544 H 5.82531405 21.97982159 27.42583080 H 3.84957857 22.05631203 25.84658300 Cl 12.01614861 17.25378903 25.74708292 Cl 11.95073172 20.11355878 28.85633947 NAME = C15H17N3OS:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H17N3OS/c1-10(2)15(3)18-13(19)12(9-16)14(20-15)17-11-7-5-4-6-8-11/h4-8,10,17H,1-3H3,(H,18,19)/t15-/m1/s1 # SMILES : CC([C@@]1(C)SC(=C(C(=O)N1)C#N)Nc1ccccc1)C # Smarts: Unknown # Reference code: NEHHUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.26563956 28.06620593 22.12805393 H 31.13473446 29.48203977 23.18134388 H 31.59993590 29.63841184 25.84325647 H 31.70245928 27.48678323 24.52257198 C 33.29473945 26.74209341 23.28149369 H 34.54830589 29.41814038 23.22568792 H 32.61156565 26.08055235 22.73323132 H 34.05513608 27.09626093 22.57252889 H 32.56656265 29.25727794 22.15505665 S 33.77873983 27.65353818 26.28772892 O 36.45352505 30.50387923 24.23378712 N 34.58626928 29.20021515 24.21832723 N 35.39187543 28.33041576 28.31149309 C 33.35725517 28.79076036 24.85823185 C 35.64431074 29.82152635 24.85979921 C 35.76841083 29.56137404 26.30137027 C 35.07142749 28.57924043 27.01054882 C 32.55637875 29.97441961 25.42284274 C 32.50687772 27.90713672 23.89459459 C 36.75022667 30.28456066 27.01859585 C 34.82695282 27.42158686 29.22919447 C 34.47540374 26.11291500 28.87205555 C 33.92652395 25.25814242 29.82775853 C 33.75597610 25.68128873 31.14582836 C 34.14256715 26.97398962 31.50868722 C 34.66948934 27.84328926 30.55833413 H 36.09487580 28.96874257 28.68859260 H 33.81023697 26.14424911 24.04263706 H 34.66343627 25.75026334 27.86311646 H 33.65335634 24.24345832 29.53938666 H 33.33673798 25.00482551 31.88946290 H 34.02359306 27.31328159 32.53726463 H 34.95179870 28.85955614 30.83538952 N 37.50998406 30.81397697 27.73266322 H 32.36016180 30.70511703 24.62744290 H 33.12116959 30.48759199 26.20970631 NAME = C12H18Cl2N2O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H18Cl2N2O2/c1-4-10-15(9(3)17)7-6-8-16(10)11(18)12(13,14)5-2/h4H,5-8H2,1-3H3/b10-4- # SMILES : CCC(C(=O)N1CCCN(/C/1=C/C)C(=O)C)(Cl)Cl # Smarts: Unknown # Reference code: NEHQOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.94266625 21.45511274 23.51312090 Cl 29.07079187 17.15238976 24.71563810 Cl 26.33206795 16.07110714 24.25046704 C 27.53418874 17.34910221 23.76423654 C 27.84747860 17.19451236 22.27663821 C 28.44856637 15.85714983 21.85672733 H 26.90861394 17.38666401 21.74091123 H 28.62578648 15.86476665 20.77398309 H 29.40791751 15.66669475 22.35328673 H 27.77520534 15.02062372 22.08046684 H 27.06442082 17.33839028 26.36605202 H 24.63053498 17.69664435 26.47037871 N 24.82966946 20.44917796 26.08224606 N 26.69599115 19.15457479 25.34903549 O 26.67998324 19.47596301 23.09300224 C 26.14794447 20.47005999 25.56240935 C 26.91521544 18.75418156 24.05689557 C 23.69504771 20.89757786 25.40885041 C 23.89952678 21.51168145 24.04013709 C 26.85644436 21.59132259 25.37563650 C 28.23212532 21.67419896 24.80877269 H 28.52022536 18.02277274 22.01452746 H 24.68810342 21.01467513 23.46330317 H 24.17085700 22.57233368 24.13593963 H 26.34915248 22.52685410 25.61845380 H 28.76243061 20.71634391 24.87288463 H 28.82252921 22.43952233 25.33004051 H 28.19468871 21.95835172 23.74511784 C 26.68650851 18.33909434 26.57638551 C 25.26750358 18.28230590 27.14914903 C 24.67795034 19.68332475 27.32362356 H 27.37802837 18.81403763 27.29102139 H 25.28843672 17.76241833 28.11768268 H 25.19465999 20.22226582 28.13520995 H 23.60696161 19.65478318 27.55151631 NAME = C21H18O10:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H18O10/c1-27-17(22)12-10-13(18(23)31-11-8-6-5-7-9-11)15(20(25)29-3)16(21(26)30-4)14(12)19(24)28-2/h5-10H,1-4H3 # SMILES : COC(=O)c1cc(C(=O)Oc2ccccc2)c(c(c1C(=O)OC)C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: OKURIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.12300383 33.91995460 30.14904061 C 19.29864913 35.25760512 28.92883090 H 18.67585478 35.12771330 28.04408886 C 26.63588400 38.73805339 29.30344815 C 25.69915467 37.70926921 29.38017360 H 26.03836527 36.68992653 29.55752039 C 24.33785233 37.96463677 29.23002683 O 28.46845443 37.45729326 30.16678616 O 23.64571522 35.68721069 28.93715737 O 22.25889965 37.16783677 29.99468782 C 28.07573580 38.35208596 29.44708642 C 23.40458295 36.80069747 29.33725785 H 30.50778241 37.78614696 28.61049511 H 30.62260270 39.13294159 29.78328900 C 21.18971007 36.25559152 30.01000107 C 20.89938235 35.59361565 31.19754989 C 19.78799042 34.75024842 31.24229151 C 20.40512917 36.10512533 28.86974843 H 20.66167298 36.65002405 27.96252199 H 21.53884250 35.74106191 32.06653685 H 19.54953410 34.22338412 32.16584737 C 24.83236014 40.32090831 28.93014172 O 24.85511659 42.59861049 29.52141905 C 26.20384806 40.05957667 29.09877177 O 23.57915946 41.99316168 27.74115167 O 27.23686988 41.82018730 27.92619639 O 27.85254455 41.49791253 30.09315583 O 28.87104308 39.09519043 28.64314745 C 23.89721911 39.27368501 28.97901957 C 24.34135392 41.70989532 28.64147809 C 27.19548105 41.19221516 29.12248360 O 21.87374168 39.07151412 27.71231598 O 21.88667537 40.33362991 29.60554909 C 22.44514522 39.53497204 28.67578845 C 24.50644672 43.97618355 29.27447976 H 23.41908564 44.11074849 29.31898864 H 24.99986603 44.54518642 30.06658109 H 24.86639645 44.28867535 28.28609997 C 28.12004177 42.95917536 27.87079019 H 29.15090242 42.65566986 28.09026021 H 28.03768361 43.34123291 26.85008404 H 27.80853698 43.71919638 28.59849075 C 30.28527037 38.84624092 28.77957562 H 30.76404394 39.46925240 28.01960447 C 20.50678178 40.67953783 29.35419339 H 19.89434461 39.77269197 29.28275371 H 20.20060971 41.28727971 30.20939859 H 20.42805772 41.25020495 28.42082395 NAME = C13H14N4O2(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H14N4O2/c18-12-13(19)17(11-6-2-4-8-15-11)9-16(12)10-5-1-3-7-14-10/h1-8,12-13,18-19H,9H2/t12-,13-/m1/s1 # SMILES : O[C@H]1N(CN([C@@H]1O)c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: NEJFUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.52011506 22.87937810 14.65996573 N 16.28061339 23.37531751 15.64468948 H 14.34576551 23.19101416 12.87264448 H 15.36000679 21.79862137 14.69002210 H 17.17982453 23.58276836 18.13330555 C 16.51027499 24.70033319 15.65374491 C 16.01365434 25.56756736 14.65561173 C 15.22366585 25.02360351 13.65450515 H 16.26280891 26.62639132 14.65404752 H 14.82567602 25.66917539 12.87132725 O 18.73892256 26.94639790 16.01032799 C 17.70046391 26.52234048 16.89817682 N 17.26287166 25.16379062 16.71594903 H 16.36315344 26.30175354 19.21454567 H 16.88729254 27.24062326 16.73539593 C 17.91385009 24.23858039 17.64052135 C 20.87051180 23.65009421 21.63384159 C 20.30758516 22.87937810 20.62107694 N 19.54708681 23.37531751 19.63635320 H 18.64787564 23.58276835 17.14773715 H 21.48193475 23.19101416 22.40839817 H 20.46769343 21.79862137 20.59102057 O 17.08877765 26.94639792 19.27071470 C 18.12723630 26.52234048 18.38286587 N 18.56482852 25.16379062 18.56509368 C 19.31742521 24.70033319 19.62729778 C 19.81404587 25.56756736 20.62543095 C 20.60403438 25.02360351 21.62653752 H 19.46454676 26.30175350 16.06649702 H 18.94040767 27.24062325 18.54564676 H 19.56489130 26.62639131 20.62699517 H 21.00202422 25.66917539 22.40971541 NAME = C14H18Br2O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18Br2O/c1-13(2)11(15)9-12(16)14(3,17-13)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+,14-/m0/s1 # SMILES : Br[C@@H]1C[C@H](Br)C(O[C@@]1(C)c1ccccc1)(C)C # Smarts: Unknown # Reference code: NEJMUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.62926030 9.85998104 18.87482667 H 5.92740899 9.86706690 20.50978402 H 6.72868589 8.42119842 19.91923818 C 6.04330656 12.55909011 20.59051290 H 5.42317108 11.78272697 21.05086006 H 5.95254299 12.47759910 19.50084240 H 5.63443782 13.52755980 20.90046001 H 12.41861886 7.93133718 17.84397177 H 10.31238635 6.61102791 18.03003488 C 8.11073141 10.03062487 20.43039716 C 9.29885795 9.43299055 19.66121550 C 10.49127323 10.16390061 19.55300510 C 11.60386030 9.62968240 18.90522461 H 12.51689925 10.22066931 18.82943871 C 11.54988215 8.34981023 18.35197886 C 10.37128505 7.61310794 18.45484272 C 9.25723565 8.14958875 19.10262847 H 8.35604103 7.54479747 19.17318421 Br 8.04281813 7.91464061 22.50116601 C 8.32182855 9.80033137 21.95324582 H 9.38265598 9.96547356 22.17485009 C 7.45559640 10.70565685 22.82142555 H 6.38792056 10.49101479 22.67708565 H 7.67877325 10.52424319 23.87945115 C 7.77966244 12.14949758 22.46293892 H 8.83134105 12.36546314 22.68878856 C 7.52712990 12.46978683 20.97566699 C 8.23874514 13.76108719 20.56853003 H 8.10701677 13.93499418 19.49360999 H 9.31366351 13.68637714 20.77642485 H 7.83027865 14.61772336 21.11762250 H 10.53551818 11.16946069 19.96575305 O 8.25281944 11.46129774 20.21492849 Br 6.80133838 13.36921224 23.68962767 NAME = C12H14ClN3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H14ClN3/c1-12(2,3)16-11-10(13)14-8-6-4-5-7-9(8)15-11/h4-7H,1-3H3,(H,15,16) # SMILES : Clc1nc2ccccc2nc1NC(C)(C)C # Smarts: Unknown # Reference code: NEKGUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.65391513 36.05185200 38.95222500 C 30.26984116 36.49830590 38.95222500 N 29.25593297 35.70566372 38.95222500 C 29.50363799 34.35648483 38.95222500 C 28.43075378 33.44189971 38.95222500 H 27.41573227 33.83808189 38.95222500 C 28.68674388 32.08349622 38.95222500 H 27.86150304 31.37223199 38.95222500 C 30.01806767 31.61223914 38.95222500 H 30.20586139 30.53837508 38.95222500 C 31.08431847 32.49194124 38.95222500 H 32.11562107 32.14009599 38.95222500 C 30.85342954 33.88746851 38.95222500 C 34.11051819 36.73006195 38.95222500 C 34.75736311 38.12239431 38.95222500 C 34.52860011 35.96177338 37.68511473 C 34.52860011 35.96177338 40.21933527 H 34.06179088 34.97124221 37.65749593 H 34.06179088 34.97124221 40.24695407 H 35.61936496 35.83412593 37.66819615 H 35.61936496 35.83412593 40.23625385 H 34.23215136 36.51429020 36.78358640 Cl 29.95133084 38.23376919 38.95222500 N 32.65106902 36.97069590 38.95222500 H 32.34234321 37.93674416 38.95222500 H 34.23215136 36.51429020 41.12086360 H 34.46735502 38.69440467 39.84529638 H 34.46735502 38.69440467 38.05915362 H 35.85014977 38.03082052 38.95222500 NAME = C11H18O3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C11H18O3/c1-4-6-11(13)7-10(12)14-9(5-2)8(11)3/h4,8-9,13H,1,5-7H2,2-3H3/t8-,9-,11+/m0/s1 # SMILES : C[C@H]1[C@H](CC)OC(=O)C[C@]1(O)CC=C # Smarts: Unknown # Reference code: NEMWAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.04800918 22.52041575 24.20709362 H 10.86442681 22.98930181 25.88852468 C 11.17208194 24.66297597 24.55219601 H 11.61054629 24.89656319 23.57200598 H 11.58759994 25.36595177 25.28640453 H 10.09456089 24.85892675 24.47999852 H 12.52861945 22.50842076 22.55242745 H 12.95635641 21.79059935 25.49115656 H 13.64635335 21.24931511 23.12267877 O 15.40737909 21.59885157 25.07658361 H 16.26711363 21.46872418 25.50706319 C 16.19642442 24.72945903 21.56072883 H 16.17189979 25.72410995 21.11668552 H 16.10186865 23.88334263 20.87721622 C 14.44344326 23.89494420 26.89925698 C 15.53230422 23.90440265 25.84368744 H 16.48265807 23.68959319 26.35272112 H 15.60184931 24.94930882 25.50091017 C 15.32178389 22.97269956 24.64787772 C 13.88057190 23.17076896 24.13138501 H 13.79633860 24.23422025 23.85596497 C 12.88822795 22.86530638 25.26198421 C 13.55146692 22.31972070 22.89973637 H 14.21943819 22.55480491 22.06406494 C 16.40464945 23.22336863 23.56436449 H 17.38402412 23.11987093 24.06632294 H 16.34610137 22.41185913 22.82676080 C 16.34827200 24.55480574 22.87598005 H 16.45264870 25.44228053 23.50847338 O 14.64198749 24.26015172 28.03763714 O 13.19147649 23.54924366 26.52240292 NAME = C15H13BrO4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H13BrO4/c16-10-3-1-9(2-4-10)15(18)19-8-12-13(17)7-11-5-6-14(12)20-11/h1-6,11-12,14H,7-8H2/t11-,12-,14+/m1/s1 # SMILES : O=C(c1ccc(cc1)Br)OC[C@@H]1C(=O)C[C@@H]2O[C@H]1C=C2 # Smarts: Unknown # Reference code: NEMZAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.42869873 47.74763379 35.17268776 O 44.21380768 48.35871577 38.23289619 C 43.69269860 44.76444468 37.06215042 H 43.93388729 44.27053250 38.01331807 C 44.24714870 46.21647940 37.01654098 H 45.34540226 46.20939121 36.96892464 C 43.74614662 46.91753056 35.74369801 C 42.35821063 46.52933366 35.23370401 H 42.30365002 46.77680328 34.16561089 H 41.60697425 47.13978633 35.76068622 C 42.07170135 45.03611278 35.52570199 H 41.04102751 44.75790672 35.27272214 C 43.15076709 44.16922470 34.90529449 H 43.15427361 43.83731330 33.87008366 C 44.11516958 44.01252626 35.81605247 H 45.07914976 43.52619762 35.68979449 C 43.81626739 46.97586707 38.28255245 H 42.72533304 46.99066959 38.37858479 H 44.26208142 46.49774265 39.16525467 C 45.44077802 52.23306334 37.43671423 H 44.83533095 52.89955001 36.82580437 C 45.05512979 50.91062148 37.63924498 H 44.14541052 50.53380719 37.17701351 O 46.22845207 47.79554464 39.12984902 C 45.48789571 48.62859338 38.64029395 Br 47.15038346 54.50071840 37.75389334 C 45.84500686 50.05335641 38.41748871 C 47.03152861 50.53362030 38.98757773 H 47.64214139 49.85356446 39.58007534 C 47.42352422 51.85488824 38.79919739 H 48.34175153 52.23184649 39.24502014 C 46.62034878 52.69257992 38.02338187 NAME = CH2O:GW5000.v0 # Number of atoms: 4 # Common name: Unknown # InChI=1S/CH2O/c1-2/h1H2 # SMILES : C=O # Smarts: Unknown # Reference code: KEMZIL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.34269783 19.63713541 19.54458328 H 16.88587942 18.91931496 18.82059732 H 18.04964092 20.38530210 19.11037005 NAME = C13H17NO3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H17NO3/c1-17-11-6-4-10(5-7-11)9-14-8-2-3-12(15)13(14)16/h4-7,12,15H,2-3,8-9H2,1H3/t12-/m1/s1 # SMILES : COc1ccc(cc1)CN1CCC[C@H](C1=O)O # Smarts: Unknown # Reference code: NEQPEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.00426908 28.36791181 24.44326067 H 17.35531267 28.79738799 23.49147789 H 15.91515510 28.45890159 24.50039657 H 17.28276304 27.30290603 24.48725002 C 24.38831151 27.41348455 26.10389869 C 25.00821266 26.09078277 26.58086401 C 24.16961497 25.41338710 27.65574707 H 24.68056972 24.50882586 28.01232843 H 23.20918485 25.09560314 27.22015461 C 23.95432096 26.41909454 28.78418180 H 23.38854239 25.97351727 29.61364422 H 24.92966352 26.72508867 29.19451754 C 23.19464783 27.64438985 28.28635134 H 22.12198968 27.40644379 28.17710239 H 23.26051735 28.46261446 29.02067450 C 23.10582388 29.43423863 26.56116717 H 23.66827485 29.73599043 25.67005357 H 23.28359133 30.17636837 27.35435703 C 21.62616360 29.34754112 26.26301883 C 21.16192959 28.63199503 25.15414189 H 21.87989770 28.15383599 24.48680255 C 19.79791896 28.51849775 24.88231212 C 18.86671402 29.13305951 25.73150387 C 19.31807520 29.85503005 26.84486797 H 18.58355655 30.32855761 27.49516941 C 20.68060387 29.95386039 27.10111400 H 21.01859659 30.51786829 27.97271598 N 23.68620309 28.15782319 27.00241767 O 24.57890045 27.76010177 24.93008765 O 25.21028266 25.25533539 25.46027665 H 25.20702706 25.87662005 24.70031751 O 17.51144290 29.08880150 25.56204502 H 25.98807878 26.36568769 27.03003904 NAME = C11H6ClF6O5P:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H6ClF6O5P/c1-21-24(20)22-7-3-2-5(12)4-6(7)8(19)9(23-24,10(13,14)15)11(16,17)18/h2-4H,1H3/t24-/m1/s1 # SMILES : CO[P@]1(=O)Oc2ccc(cc2C(=O)C(O1)(C(F)(F)F)C(F)(F)F)Cl # Smarts: Unknown # Reference code: NERBUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 129, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 24.43163211 26.65644722 28.60128832 C 24.11344969 27.48340992 30.09422004 C 24.14025295 26.77238783 31.29765464 C 23.88361942 27.43880164 32.49106003 H 24.35534467 25.70560044 31.29556517 H 23.87676413 26.90774280 33.44106553 F 24.42358251 33.52787053 30.29208751 O 22.58691108 31.38547148 30.21822655 C 23.82812635 28.84250155 30.08011669 H 23.78498687 29.39354405 29.14292438 P 24.21695588 30.49847905 34.39331698 F 23.24560814 33.72048547 33.71777433 F 22.21323700 33.75136392 31.80041444 F 25.86153153 31.97096787 30.80436092 F 25.61233648 33.70627958 32.10902284 O 23.27562666 29.39801547 33.69517243 O 23.59353752 31.15544615 35.54170334 O 24.67475629 31.44810462 33.15505479 O 25.56667694 29.69775861 34.63024412 C 23.88649004 32.02792044 32.13420070 C 23.25483620 30.97829627 31.14466066 C 23.59423882 29.52931784 31.28282066 C 23.62287062 28.80608473 32.48481340 C 26.60562413 30.27523373 35.46208388 C 22.76133968 32.95064737 32.72853582 C 24.95414594 32.84275325 31.31232872 H 27.28180886 29.45281091 35.71154698 H 26.17147495 30.70087619 36.37444458 H 27.14585774 31.04715233 34.89956516 NAME = C13H14N2O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H14N2O4/c16-13(19-14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(17)18/h4-5,8-9H,1-3,6-7H2 # SMILES : O=C(c1cccc(c1)N(=O)=O)ON=C1CCCCC1 # Smarts: Unknown # Reference code: NETKII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.79479974 31.66499678 30.15515926 H 33.56391100 31.27649589 29.47270459 C 32.33218338 30.57545106 31.12747276 H 31.96816546 29.70403114 30.55654605 H 33.18078978 30.21896757 31.72916532 C 31.21744507 31.08429675 32.04660585 H 30.86335607 30.28209048 32.70955888 C 30.02155789 31.64855141 31.25122463 H 29.53071491 30.82446970 30.70506753 H 31.61423867 31.87842108 32.69918123 C 30.49200633 32.65354311 30.23668512 C 31.61804415 32.22436299 29.33459227 H 31.92188776 33.07109325 28.70733959 H 33.26075202 32.48943199 30.71838724 H 29.27460981 32.08904068 31.91894593 C 28.78747480 35.50136250 31.10932519 C 27.51295952 35.74428595 31.85872346 C 27.25064011 37.05926845 32.25585900 H 27.95650203 37.85347075 32.02394445 C 26.59148627 34.72997419 32.15880111 H 26.79593838 33.70943339 31.84228353 N 30.08522575 33.86041401 30.06318894 O 28.97466303 34.15216643 30.93634201 O 29.53938945 36.36875128 30.73654311 C 26.07596026 37.32736856 32.94613099 C 25.14807616 36.33330301 33.25278595 H 24.24240765 36.59688915 33.79386724 C 25.41661075 35.02698812 32.85013761 H 24.70346581 34.23534924 33.07623924 N 25.79698158 38.72233704 33.37364957 O 26.63404052 39.58062079 33.09695036 O 24.74328400 38.92845041 33.97930677 NAME = C18H18O3S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18O3S/c1-3-7-14-10-11-17-16(12-14)18(13(2)21-17)22(19,20)15-8-5-4-6-9-15/h4-6,8-12H,3,7H2,1-2H3 # SMILES : CCCc1ccc2c(c1)c(c(o2)C)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: HOFKUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.45190384 37.23112506 23.83771751 S 22.14866381 39.02820243 27.34915892 O 21.55714625 35.53360438 25.57286560 O 21.49695493 39.90671536 26.39009760 C 22.14985731 37.38562162 26.71577649 C 22.55552530 35.18048661 26.45609664 C 21.31822823 36.87368020 25.74693134 C 21.07483231 38.88186236 28.77633933 C 21.62453133 38.55816980 30.01809212 C 20.77842769 38.41545548 31.11783030 H 21.19700361 38.16706537 32.09275170 C 19.40170801 38.59644582 30.97117334 H 18.74442219 38.48531602 31.83334785 C 18.86404379 38.92816419 29.72466052 H 17.79072115 39.08141170 29.61513294 C 19.69980569 39.07147333 28.61846825 H 19.30076009 39.34404226 27.64254767 C 20.25142110 37.44577625 24.89661238 H 19.27931898 36.99461349 25.14515137 H 20.19826955 38.52859105 25.03629044 C 24.55207837 34.87597101 28.33876099 C 24.09797820 33.78287987 27.57004999 H 24.55017453 32.80340527 27.73166369 C 23.09365650 33.91284974 26.61153819 C 25.68717507 34.69036259 29.31619153 H 25.62745372 33.68752938 29.76839349 C 27.07093817 34.86898682 28.66558439 H 27.16847080 34.15354571 27.83368403 C 28.22345794 34.68467238 29.65206547 H 28.21228042 33.67960995 30.09842637 H 29.19641705 34.81867497 29.16073771 O 23.49014520 39.31597753 27.82781360 C 22.97048791 36.29633437 27.19991961 C 23.98695682 36.13999784 28.15023533 H 24.34467833 36.99734275 28.71897304 H 22.70164178 38.43734322 30.11686644 H 25.58320443 35.41062371 30.14270858 H 27.12038261 35.87012501 28.20957078 H 28.16498626 35.41137566 30.47533892 NAME = C12H20O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H20O2/c1-8(13)12(14)7-9-5-6-11(12,4)10(9,2)3/h9,14H,5-7H2,1-4H3/t9-,11-,12+/m1/s1 # SMILES : CC(=O)[C@@]1(O)C[C@@H]2C([C@@]1(C)CC2)(C)C # Smarts: Unknown # Reference code: NEXNIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.09424435 25.48487752 19.93227628 H 26.11108521 26.11986296 17.80661180 H 25.09395628 25.76207695 20.28506330 H 26.07844660 24.42294567 19.65291361 H 25.38170833 27.99355472 19.64020699 O 27.80966874 24.49734872 21.46639399 C 27.15545540 25.71476383 21.04328805 C 28.20358527 26.65916509 20.33787326 C 26.57630269 26.36944658 18.76971375 C 29.59168811 26.68447629 20.95822327 C 28.11785704 26.19292117 18.82530099 C 28.87410411 27.11149778 17.85001622 C 28.60767782 24.76572548 18.53510293 C 26.53130686 26.33171853 22.32974994 H 27.11179708 23.84658066 21.64419848 H 29.60303061 27.20195993 21.92619396 H 30.28891127 27.22280875 20.30121966 H 29.98195837 25.67186618 21.11530927 H 28.64949613 26.81103895 16.81668976 H 29.96053804 27.01271605 17.98314119 H 28.16458237 24.00305518 19.17894419 H 28.38974591 24.50727586 17.48846950 H 29.69734879 24.70102181 18.66427978 C 27.42040034 26.46710543 23.54965661 H 27.86106989 27.47603222 23.53966052 H 26.80804901 26.38464975 24.45421567 H 28.23633796 25.73901678 23.56011287 C 27.51064504 28.04651273 20.24719475 C 26.37653683 27.83896962 19.20394152 H 28.23780815 28.80012998 19.91878255 H 27.12977069 28.39347821 21.21581208 H 26.47145739 28.53125640 18.35764917 H 28.62418165 28.17353881 17.94256465 NAME = C12H19N2O2P:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H19N2O2P/c1-10-4-6-11(7-5-10)16-17(15)13-8-12(2,3)9-14-17/h4-7H,8-9H2,1-3H3,(H2,13,14,15) # SMILES : Cc1ccc(cc1)OP1(=O)NCC(CN1)(C)C # Smarts: Unknown # Reference code: NIBNOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.05863186 18.52592737 20.35622934 H 17.27731143 18.11978661 21.01066526 H 17.59064070 19.25946826 19.68589797 P 23.28607300 20.08309138 24.40420533 O 22.35508726 20.85874071 23.30281990 N 23.93095359 18.83488078 23.50593974 H 24.23989875 18.06106493 24.08836247 N 24.54719716 21.15520629 24.57755507 C 24.84350097 19.19121839 22.40896096 H 25.25202988 18.26097587 21.98912242 H 24.24561273 19.65953084 21.61137988 C 26.00189473 20.14482138 22.80286660 C 25.41058142 21.43557332 23.41819946 H 24.86741361 21.99136531 22.63135811 H 26.23500454 22.07718210 23.76169713 C 26.76339702 20.52549543 21.52640349 H 27.58204495 21.22538993 21.74607930 H 27.20640552 19.63735857 21.05414117 H 26.10156289 21.00265463 20.78919645 C 26.95118546 19.46159971 23.79893924 H 27.80747142 20.11164690 24.02780564 H 26.45069646 19.23368450 24.74830971 H 27.34694960 18.52441035 23.38174624 C 21.30127018 20.24697519 22.62751065 C 20.41110678 19.37383338 23.25134555 H 20.53927879 19.13346394 24.30579949 C 19.36506462 18.82839566 22.50602671 H 18.67015060 18.14571841 22.99790506 C 19.17962115 19.14018481 21.15355342 C 20.08410044 20.03140508 20.55910571 H 19.96222090 20.30205511 19.50880162 C 21.13974822 20.58097078 21.28304130 H 21.84040297 21.27561070 20.82023709 O 22.61787613 19.68143939 25.65674911 H 24.35775540 21.95389757 25.17669215 NAME = C15H16O6S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H16O6S/c1-17-14-12-11(21-15(16)22-12)10-9(19-14)7-18-13(20-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12+,13-,14-/m1/s1 # SMILES : CO[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@H]2[C@@H]1SC(=O)O2)c1ccccc1 # Smarts: Unknown # Reference code: NIBXOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.20866310 31.09310756 34.88490079 H 21.47936058 32.07169105 33.43409770 S 19.23290662 33.56464837 34.90073378 O 21.00256174 35.93511514 35.22605402 O 22.32552888 34.50709647 34.00264036 C 21.75067261 34.77086780 35.28298045 C 20.83337881 33.64388789 35.77427131 C 21.42385739 32.23090395 35.58369256 C 22.19763504 32.10746878 34.27658018 C 21.77955470 37.11633272 35.00045549 C 19.15910826 31.78657204 35.12300240 H 22.59090100 34.87774828 36.01068277 H 20.62767906 33.82604638 36.83843094 H 22.08343454 31.96085921 36.42029354 H 22.57573793 37.20973411 35.75830270 H 22.22774770 37.11386681 33.99776768 H 21.08771505 37.95890207 35.09419203 C 23.67719981 30.77707608 33.04876238 C 24.47123125 29.50311629 33.08818340 C 25.59231114 29.39324337 33.91832402 C 26.31304855 28.20163302 33.96185608 C 25.91864824 27.11312670 33.17918832 C 24.80066899 27.21987623 32.35161667 C 24.07952435 28.41400897 32.30701452 H 22.91939808 30.75044760 32.23702449 H 26.48423445 26.18202445 33.21495929 H 24.48909342 26.37380935 31.73950875 H 23.20378381 28.50017846 31.66210381 O 22.98647581 30.92144839 34.29360616 H 25.89664106 30.24617400 34.52338802 H 27.18678706 28.11960824 34.60836974 O 24.56061006 31.86782035 32.81576117 C 23.86882702 33.11662787 32.75835598 H 24.62696235 33.89299532 32.60179006 H 23.15928916 33.13752630 31.90956856 C 23.10812291 33.32157824 34.06342601 H 23.83852274 33.37974924 34.89514102 NAME = C15H16O5:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H16O5/c1-7-10-11-14(2)8(6-15(10,18)20-12(7)16)4-3-5-9(14)13(17)19-11/h5,8,11,18H,3-4,6H2,1-2H3/t8-,11+,14+,15+/m1/s1 # SMILES : O=C1O[C@@]2(C(=C1C)[C@@H]1OC(=O)C3=CCC[C@H](C2)[C@]13C)O # Smarts: Unknown # Reference code: NICNET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.26630098 18.51270557 18.13180024 H 10.71285703 15.11293931 22.00965937 C 9.48932096 17.31847701 23.62561282 H 9.20255727 17.70337638 24.60731284 C 8.64648189 17.46578995 22.59641252 C 8.92724757 17.06434024 21.17100091 C 8.14867903 18.21729072 20.44575304 H 7.72638933 17.86591443 19.49240479 C 8.98917977 19.42837955 20.21571127 C 10.39927180 19.19386995 19.73310636 C 11.14560603 18.32125547 20.74179330 C 10.45173836 16.96117479 20.91212346 H 10.59094294 16.40249423 19.97420067 C 8.22765012 15.73199397 20.82836625 H 7.14681740 15.79244372 21.01055925 H 8.61672661 14.91027978 21.44113753 H 8.38505622 15.48283315 19.76955710 C 7.36118512 18.20105843 22.63000644 O 6.65549426 18.51777567 23.55576202 O 7.02561730 18.50764810 21.31855599 C 8.79709151 20.74206386 20.42621875 C 10.06626336 21.44304929 20.06817194 C 7.63322971 21.52761680 20.91979118 H 7.89714886 22.05110626 21.84998810 H 6.75759809 20.90069299 21.10109074 H 7.38111747 22.31083924 20.19104216 O 11.00253303 20.49800507 19.67548541 O 10.32053665 22.62078649 20.11071545 C 11.09922641 16.14077332 22.05046407 H 12.18116571 16.06214239 21.87147267 C 10.84857206 16.71677592 23.45482540 H 11.00806444 15.93419846 24.21380871 H 11.59363544 17.49359545 23.70422925 H 11.18891358 18.87553520 21.69023056 H 12.18543238 18.17540532 20.40894291 NAME = C14H11N3O5S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H11N3O5S/c1-9(18)15-11-4-2-3-5-13(11)23-14-7-6-10(16(19)20)8-12(14)17(21)22/h2-8H,1H3,(H,15,18) # SMILES : CC(=O)Nc1ccccc1Sc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: NIFCIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.25844230 33.06513203 41.02908015 H 50.46658906 33.00296386 42.10430190 H 49.21148670 32.77907916 40.85953621 H 50.37357310 34.10213163 40.69514308 S 53.14674999 29.72225667 43.16691087 C 53.43812330 29.48702417 41.42045957 C 54.31183490 28.47041252 41.02366182 C 54.51039642 28.19568299 39.67264738 C 53.82251834 28.94729092 38.71837970 C 52.93770467 29.95646684 39.09051892 C 52.72481872 30.23843080 40.45065979 H 54.83772309 27.90197115 41.79019521 H 55.19550161 27.40508681 39.37044249 H 53.97059605 28.74518632 37.65771620 H 52.40416922 30.54065380 38.34697561 O 52.72469218 30.18078406 45.67704147 C 54.21797665 31.70910034 44.80845708 C 55.80028162 33.34473276 44.07976805 C 55.78964297 32.79714335 42.79463680 C 54.98629099 31.70209765 42.52806208 C 54.17105048 31.11843592 43.52102134 N 56.65523744 34.51287197 44.36990158 O 57.33115603 34.95949425 43.44026444 N 51.85029044 31.22905530 40.90043532 O 51.21822597 32.29893076 38.96025065 H 56.41424403 33.23725824 42.02046611 H 54.98498467 31.27552348 41.52765941 H 51.71908831 31.23594732 41.91037623 C 55.02156441 32.81015675 45.09048213 N 53.41071428 31.18566520 45.91694996 O 53.45317375 31.76114223 47.00265170 O 56.63608175 34.96207770 45.51653637 H 55.02760541 33.23320840 46.09157140 NAME = C5H9N3O:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C5H9N3O/c6-5-1-2-7-8(5)3-4-9/h1-2,9H,3-4,6H2 # SMILES : OCCn1nccc1N # Smarts: Unknown # Reference code: KEQXIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.28234232 21.82135014 20.43812318 N 13.84467564 22.66316445 20.37027936 H 14.94943422 25.08803691 19.83817130 C 14.21225805 23.15492843 21.62101212 C 13.84670191 22.79499751 22.91452308 C 14.50839794 23.72748306 23.74068487 H 14.49081651 23.79780742 24.82420040 H 14.64486507 22.52035299 19.75248151 O 16.69187850 23.21846888 19.46058363 H 17.51188623 22.71107669 19.37708549 N 15.02591738 24.24613675 21.73982504 N 15.23406878 24.60277137 23.04260898 C 16.97085838 24.42270325 20.19566036 H 17.47456325 25.16106931 19.54695346 H 17.61767028 24.21453539 21.06270801 C 15.65300019 25.00858835 20.68071511 H 15.82889010 26.01391396 21.08244236 NAME = C16H14ClNS2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H14ClNS2/c17-16(13-7-3-1-4-8-13)11-18(12-16)15(19)20-14-9-5-2-6-10-14/h1-10H,11-12H2 # SMILES : S=C(N1CC(C1)(Cl)c1ccccc1)Sc1ccccc1 # Smarts: Unknown # Reference code: NIGQUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.37549506 35.09870948 34.18067501 H 33.17329727 34.37864417 33.37290650 H 34.45135377 35.31150466 34.23344684 C 32.69773830 34.74831264 35.54048682 C 31.77877087 35.99634907 35.34335998 H 30.71909922 35.76894992 35.15407739 C 32.05233212 33.40057659 35.68913634 C 32.65083384 32.26004855 35.13877076 H 33.58896907 32.34948621 34.58996348 C 32.06325811 31.00598203 35.29611308 H 32.53861196 30.12768537 34.85998398 Cl 33.85637500 35.00338008 36.92731536 H 31.85625543 36.77399499 36.11365866 C 30.87049601 30.87604104 36.00954799 H 30.40894762 29.89632886 36.13013766 C 30.27170355 32.00640699 36.56806861 H 29.34191330 31.91271004 37.12863560 C 30.85965795 33.26028944 36.40967777 H 30.38876995 34.13605191 36.85698417 S 31.09773626 38.36488100 33.32113909 S 33.42136937 37.01129422 31.79872962 C 32.28089125 37.21859203 33.17916786 C 32.92944439 38.32287303 30.71115126 C 33.53121374 39.58050031 30.82373451 H 34.26711266 39.75603626 31.60681967 C 33.17099845 40.59768169 29.94077670 H 33.63435090 41.57995681 30.03066923 C 32.21860085 40.35902493 28.94810471 H 31.93940437 41.15629030 28.25936902 C 31.62295524 39.10127252 28.83645027 H 30.87749851 38.91465374 28.06370380 C 31.97721971 38.07907028 29.71622764 H 31.51390611 37.09626126 29.64496290 NAME = C17H17NO3S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H17NO3S/c1-12-8-9-14(16(20)21-2)17(22-12)11-10-15(19)18(17)13-6-4-3-5-7-13/h3-12,14H,1-2H3/t12-,14-,17+/m0/s1 # SMILES : COC(=O)[C@@H]1C=C[C@@H](S[C@@]21C=CC(=O)N2c1ccccc1)C # Smarts: Unknown # Reference code: NIJJUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.50020485 16.86724246 21.82712320 C 21.22780543 17.43275915 21.79186169 C 20.13673947 16.68041857 21.35238458 C 20.32155581 15.35252749 20.96700873 C 21.59122139 14.77550358 21.01437342 H 23.35720696 17.44670567 22.16697151 H 19.14281011 17.12627586 21.32026309 H 19.47066814 14.75395925 20.64182345 H 21.73415233 13.72723796 20.76188620 H 21.08905778 18.46689571 22.10635275 C 26.01333217 16.06477939 18.00484446 C 25.83015185 14.67748364 17.47224430 C 25.14134488 13.67145483 18.01621531 C 27.49104070 16.42038325 18.22489329 H 25.60370232 16.76279263 17.25412740 H 26.34373746 14.48745351 16.52512380 H 25.13332247 12.71484454 17.49276815 H 27.59466097 17.46108944 18.55427205 H 28.05585301 16.29665769 17.28862782 S 24.95453268 16.41880580 19.45698887 O 24.24158730 14.97644782 23.79829436 O 23.44280054 12.07172261 20.80353463 O 25.37367657 11.50014887 19.76421150 N 23.99997404 14.97498232 21.47395807 C 24.70393658 14.81715814 22.67977057 C 26.07886853 14.42329883 22.28883549 C 26.17698678 14.40470063 20.95493926 C 24.86200921 14.76681674 20.31796702 C 24.37163513 13.67960677 19.31271943 C 24.47680772 12.29378312 19.96031288 C 23.50770430 10.83866115 21.55226556 H 26.84970356 14.20770205 23.02203915 H 27.03561332 14.12357573 20.35246304 H 23.30928536 13.88961988 19.11293458 H 27.94816957 15.77484717 18.98428381 H 23.49048121 9.97589695 20.87559555 H 24.42385828 10.80868261 22.15381879 H 22.62486433 10.84594696 22.19663455 NAME = C12H14O5:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H14O5/c1-15-7-5-12(16-2)4-3-6(7)8-9(12)11(14)17-10(8)13/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-,12-/m1/s1 # SMILES : COC1=C[C@]2(OC)CC[C@H]1[C@H]1[C@@H]2C(=O)OC1=O # Smarts: Unknown # Reference code: NIKDAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.96752523 32.96380564 33.11174205 O 25.52754933 31.70231503 29.95261596 O 25.51955916 33.11881020 34.21321494 O 25.27243534 32.25281462 32.13545999 C 27.32435636 32.91343936 31.10822156 H 27.39628967 33.71118076 30.35613693 C 28.56495971 31.94494132 30.95908855 C 28.48578520 30.90470539 32.04951721 H 28.45333925 29.85656062 31.76825217 C 28.46397345 31.41847725 33.29486546 C 28.49969016 32.92017190 33.36406232 H 28.44463372 33.26656933 34.40223937 C 27.29141214 33.45458476 32.54720088 C 29.81714757 32.83619883 31.20894793 H 30.69979588 32.20543165 31.04829602 H 29.85496165 33.65210145 30.47363755 C 29.78213940 33.40455489 32.64968105 H 30.65729946 33.07399669 33.22249333 C 28.60108799 32.00096350 28.53278437 H 29.42598525 32.73045117 28.48549628 H 28.72999400 31.27686363 27.72129594 H 27.63981595 32.51811767 28.38383871 C 28.32792439 29.35950086 34.43510821 H 29.21865422 28.93640502 33.94507696 H 27.42526995 29.03892151 33.89272943 O 28.61391991 31.23768386 29.73358160 O 28.40492936 30.78588062 34.48952967 H 28.27763335 29.01919621 35.47321971 H 27.28676891 34.55346944 32.58466785 H 29.80123617 34.50346899 32.63974156 NAME = C14H16N2O2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16N2O2/c1-9(2)17-13-5-6-14(18-10(3)4)12(8-16)11(13)7-15/h5-6,9-10H,1-4H3 # SMILES : CC(Oc1ccc(c(c1C#N)C#N)OC(C)C)C # Smarts: Unknown # Reference code: NIKFAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.65518783 46.32577471 44.61237443 C 35.93444175 45.09968494 44.65681417 O 34.59851119 47.42945960 44.77873979 H 34.52644302 49.32968644 42.81785390 H 34.22361069 49.39914026 45.34228756 H 31.98581909 47.36302338 44.83623764 H 33.08802842 48.29185264 42.69946544 H 32.62101911 47.85680409 46.42305919 H 31.74520592 49.03224035 45.41082622 H 32.93368028 49.97272511 43.26682424 H 36.15008694 49.69944460 44.64588768 C 36.66524943 48.74261971 44.61247329 C 35.94112674 47.54540625 44.66235080 C 33.75194033 48.60872856 44.73403525 C 33.57042220 49.07847831 43.29433608 C 32.44755711 48.18906662 45.39261963 N 39.38711051 44.10180378 44.44417960 C 38.06645774 46.32577889 44.52279011 C 38.78720090 45.09968561 44.47840209 O 40.12311511 47.42948607 44.35625437 H 40.19513934 49.32963025 46.31726850 H 40.49806673 49.39919078 43.79282171 H 42.73581273 47.36304000 44.29895116 H 41.63356102 48.29180081 46.43564272 H 42.10070089 47.85682093 42.71209497 H 42.97646556 49.03225493 43.72437374 H 41.78790244 49.97269035 45.86833383 H 38.57154418 49.69944920 44.48936789 C 38.05638019 48.74262296 44.52271585 C 38.78050663 47.54541494 44.47277012 C 40.96969517 48.60874565 44.40106752 C 41.15116606 49.07843992 45.84079108 C 42.27410941 48.18908518 43.74254264 NAME = C11H14Cl3NO2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H14Cl3NO2/c12-11(13,14)10-15-7-4-2-1-3-6(7)5-8(15)9(16)17-10/h6-8,10H,1-5H2/t6-,7-,8+,10-/m0/s1 # SMILES : O=C1O[C@H](N2[C@@H]1C[C@H]1[C@@H]2CCCC1)C(Cl)(Cl)Cl # Smarts: Unknown # Reference code: NIRPUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.96412762 37.63922464 28.56363490 H 33.99421599 37.28053312 29.60565964 H 33.39816164 36.88635863 27.99477104 C 33.20756811 38.97798804 28.50194151 H 32.97172203 39.21182359 27.45294926 C 31.93868538 38.97220863 29.36675308 H 31.41508043 38.00925334 29.36222574 H 31.22613711 39.73638449 29.02747753 C 32.47298728 39.32513212 30.77257419 Cl 34.15337315 39.64340034 33.69652940 H 32.53441004 38.43535762 31.41771577 H 34.24070509 41.99581314 30.83167744 C 34.00928721 40.14383484 29.11163173 H 33.53273212 41.09431527 28.79341368 O 30.49163630 40.37570183 31.79787107 O 32.48263831 41.45447003 31.77534587 C 33.82795320 41.13522189 31.38019860 C 31.65533742 40.38089491 31.50172956 C 36.17376225 38.82219802 28.81519563 H 37.20482280 38.90014773 28.44139673 H 36.24230409 38.53499080 29.87589804 C 35.40004253 37.74871920 28.04407103 H 35.39008446 38.00045265 26.96934572 H 35.90354848 36.77489664 28.12928564 C 35.48158099 40.18147900 28.69942150 H 36.01518879 40.94346587 29.28571765 H 35.51630785 40.52447164 27.65189871 Cl 36.40158742 40.72498616 32.18685140 Cl 34.60615009 42.52488305 33.60248122 C 34.70405743 41.00041367 32.67589913 NAME = C8H8O2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 # SMILES : COC(=O)c1ccccc1 # Smarts: Unknown # Reference code: AXUDED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.70513414 35.54777873 35.87750983 C 25.81314908 35.18743230 37.31945381 C 25.49111364 33.87449381 37.69040640 H 25.17772675 33.17709823 36.91470229 C 25.57429560 33.48390025 39.02410037 H 25.32296672 32.46204830 39.30751003 C 25.97971699 34.40117720 39.99711186 H 26.04489533 34.09519495 41.04138893 C 26.30172326 35.71046780 39.63218763 H 24.93319148 37.14684546 33.89509092 O 26.04179780 36.84637242 35.64768679 C 25.95795820 37.25852889 34.27084486 H 26.25838853 38.30998044 34.26272206 H 26.63188758 36.65948775 33.64573864 H 26.61815540 36.42615776 40.39078997 C 26.21980347 36.10581638 38.29833697 H 26.46944703 37.12438933 38.00855838 NAME = C21H19NO4(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H19NO4/c1-3-25-20(23)17(21(24)26-4-2)13-16-14-9-5-7-11-18(14)22-19-12-8-6-10-15(16)19/h5-13H,3-4H2,1-2H3 # SMILES : CCOC(=O)C(=Cc1c2ccccc2nc2c1cccc2)C(=O)OCC # Smarts: Unknown # Reference code: HUGBIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.57499658 30.40618581 25.54281315 H 29.01931731 29.55141914 24.08664608 C 31.08008254 30.26367603 23.96721306 H 30.81591969 31.21663555 23.48974179 H 31.39323811 29.56280538 23.18302739 C 29.47530092 25.64405994 27.38144791 O 29.84666778 24.78986265 28.16486687 O 28.35269091 25.56256212 26.63730571 C 27.53878450 24.37844068 26.84926661 H 27.26846514 24.33081831 27.91345151 H 28.14603801 23.49098146 26.62097665 C 26.32608841 24.49466053 25.95272574 H 25.67926595 23.61835516 26.09191344 H 26.61717892 24.54064938 24.89560865 H 25.74449414 25.39380183 26.19141670 C 29.54617871 28.02966017 26.36830608 O 28.49711481 28.52062542 26.73350302 O 30.28908334 28.46590083 25.32930731 H 31.93264105 30.44050639 24.63488492 C 32.43274238 28.10743383 27.27083106 C 33.59010533 27.88947630 26.49257855 C 33.90488246 26.62902268 25.90685331 H 33.23044020 25.78690870 26.06114027 C 35.03659051 26.47076799 25.14534499 H 35.26655591 25.49878294 24.70946479 C 35.90910147 27.56824154 24.91148889 H 36.80097381 27.42363607 24.30171841 C 35.62994602 28.80290161 25.44017954 C 34.46756402 29.00886733 26.24146968 H 30.40317182 28.93220738 28.93725343 C 32.20356555 29.39573640 27.80332605 C 31.50840418 26.98537849 27.50000436 H 31.88943090 26.11494362 28.04490255 C 30.23156365 26.89857666 27.07512550 H 36.27399102 29.66452308 25.26871272 N 34.23554051 30.24710661 26.70922666 C 33.14608504 30.44326271 27.47132893 C 32.91238428 31.76011402 27.96843433 H 33.63497469 32.52787618 27.69467576 C 31.82676587 32.03033920 28.76171615 H 31.66089501 33.04055376 29.13612609 C 30.91842890 30.99554461 29.11307917 H 30.06896345 31.21995737 29.75743739 C 31.10298043 29.71572697 28.65216895 NAME = C16H14N2O6S2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H14N2O6S2/c19-15(17-25(21,22)13-7-3-1-4-8-13)11-12-16(20)18-26(23,24)14-9-5-2-6-10-14/h1-12H,(H,17,19)(H,18,20)/b12-11+ # SMILES : O=C(NS(=O)(=O)c1ccccc1)/C=C/C(=O)NS(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: HUGFIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.15376334 40.93395089 34.87241095 C 23.07247044 41.14175610 38.56387257 O 17.27030231 40.21245170 40.17754657 C 18.93665612 39.68449059 42.15514616 C 19.83093438 38.78340678 42.73785230 H 20.25551441 37.98003545 42.14071947 C 20.16441424 38.94887395 44.08131654 H 20.86055039 38.25532362 44.55151809 C 19.61011504 39.99644610 44.82001356 H 19.87510848 40.11843448 45.87010831 C 18.71380852 40.88654464 44.22279578 C 18.37044939 40.73635757 42.88065948 C 21.02686552 40.20741538 39.55846676 H 23.62692315 40.35439733 39.08019098 N 19.65675287 40.43224464 39.61632325 H 19.24836470 41.24184841 39.15550732 O 18.66901706 38.11082146 40.06305204 O 21.58130111 39.29426908 40.15204843 S 18.49410862 39.48748906 40.44608233 C 25.87912685 42.65790941 35.11680547 C 24.98484858 43.55899322 34.53409933 H 24.56026855 44.36236455 35.13123217 C 24.65136873 43.39352605 33.19063509 H 23.95523258 44.08707638 32.72043354 C 25.20566793 42.34595390 32.45193808 H 24.94067448 42.22396552 31.40184332 C 26.10197445 41.45585536 33.04915586 C 26.44533358 41.60604243 34.39129215 C 23.78891745 42.13498462 37.71348487 H 21.18885982 41.98800267 38.19176065 N 25.15903010 41.91015536 37.65562838 H 25.56741827 41.10055160 38.11644431 O 26.14676591 44.23157854 37.20889960 O 23.23448186 43.04813093 37.11990320 S 26.32167434 42.85491095 36.82586930 H 18.27628145 41.69727604 44.80431824 H 17.66201963 41.40844911 42.39954068 C 21.74331253 41.20064390 38.70807906 O 27.54548065 42.12994831 37.09440507 NAME = C13H11N3O4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H11N3O4/c1-9-3-2-4-11(14-9)7-10-5-6-12(15(17)18)8-13(10)16(19)20/h2-6,8H,7H2,1H3 # SMILES : Cc1cccc(n1)Cc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: NIZCAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.24291661 41.49818243 33.29444764 H 42.65096122 41.20221990 31.67828762 H 40.37586101 41.60131529 32.64164421 C 42.14297212 41.47755758 36.99113835 C 42.23943210 41.44537308 35.47126111 C 41.09680313 41.58661600 34.67651805 H 40.12036457 41.75587841 35.12993941 H 41.24374115 42.03319794 37.28540506 H 42.02524697 40.44505473 37.34863727 C 43.60315109 41.15523045 33.62123614 C 45.00189723 40.93106649 33.12303238 H 45.02132504 40.68059023 32.05618924 H 45.60855497 41.83535357 33.27678699 C 43.34319368 42.11283003 37.64030127 C 44.61842222 41.52176268 37.71986531 C 45.71811282 42.18492388 38.25138731 C 45.53903237 43.46910604 38.74639839 C 44.30180972 44.10385610 38.69603875 C 43.22884002 43.42066512 38.13495702 N 44.87689321 40.13120893 37.26539701 O 45.97262752 39.90330894 36.76056435 O 43.99884215 39.29204145 37.46990290 N 46.69842013 44.17845281 39.33498571 O 46.50858125 45.32364716 39.74870673 O 47.77327742 43.57921636 39.37157623 N 43.45450407 41.24366295 34.95425641 H 46.69447004 41.70903456 38.27937764 H 44.19887110 45.11322312 39.08698765 H 42.25999054 43.91566081 38.06911839 H 45.48225467 40.12684381 33.69446448 NAME = C10H7N5:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H7N5/c1-2-4-8(5-3-1)15-13-9-10(14-15)12-7-6-11-9/h1-7H # SMILES : c1ccc(cc1)n1[n]c2c(n1)[n]ccn2 # Smarts: Unknown # Reference code: SICSEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.88737923 42.76673214 46.56428588 N 36.56409157 42.78751530 46.66776109 H 38.32863471 41.90561668 46.05670868 N 34.84292017 44.22186392 47.58176678 N 34.99031552 45.38965974 48.21831058 N 36.22858416 45.86505177 48.39552879 C 36.98371257 44.90894029 47.81349054 C 36.12181761 43.88686951 47.30733251 N 38.32525579 44.87595930 47.70200571 C 33.85699699 46.10902459 48.69545525 C 32.57792802 45.58254400 48.49254404 C 31.47670700 46.29319527 48.96262454 C 31.64859265 47.51081104 49.62520724 C 32.93422515 48.02144975 49.81893502 C 34.04823471 47.32599134 49.35634758 H 32.46644510 44.63338697 47.97451136 H 30.47635368 45.89018751 48.80874637 H 30.78184990 48.06089283 49.99014675 H 35.05720911 47.70544408 49.49658783 H 33.07420297 48.97056197 50.33506097 H 39.82816017 43.68378367 46.93731979 NAME = C9H6O:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C9H6O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-7H # SMILES : O=Cc1ccc(cc1)C#C # Smarts: Unknown # Reference code: AYOHOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.40831879 15.75145154 20.86422907 C 27.32169604 14.51347357 21.52237533 H 27.29009316 13.60409972 20.92242774 H 27.51700369 17.89389905 21.10111362 C 27.45654228 15.82649883 19.38870300 H 27.52484918 16.86845538 18.98357059 C 27.27805937 14.46076411 22.90586455 H 27.21105232 13.50552093 23.42435061 C 27.32022901 15.65075244 23.66747998 C 27.40666392 16.89118805 23.00414254 H 27.43897454 17.80676131 23.59238515 C 27.44986797 16.93385162 21.61668869 C 27.27656371 15.59600777 25.08672939 C 27.23966400 15.54754181 26.29824352 H 27.20708327 15.50473950 27.36640447 NAME = C17H19NO3(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H19NO3/c1-3-10-16-13(12-7-5-4-6-8-12)9-11-17(21-2,14(16)19)15(20)18-16/h4-9,11,13H,3,10H2,1-2H3,(H,18,20)/t13-,16+,17+/m1/s1 # SMILES : CCC[C@@]12NC(=O)[C@](C1=O)(OC)C=C[C@@H]2c1ccccc1 # Smarts: Unknown # Reference code: HUJPOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.76826266 49.81146308 41.59646223 C 45.36658140 49.60259124 41.01552885 C 45.20727896 49.74020352 39.49709806 C 43.76382005 49.49181441 39.05726675 H 46.05175559 50.00155464 43.65348531 H 44.68545010 50.31076421 41.51798220 H 45.04048995 48.59581194 41.32011333 H 45.88179364 49.03382801 38.99546299 H 45.51328251 50.74504572 39.16911117 H 43.65589330 49.59471471 37.96962906 H 43.07115605 50.20340842 39.53032008 H 43.43328371 48.47906044 39.32844397 C 46.68193050 52.36258345 41.90165954 C 46.95815611 52.74029716 43.22431802 C 46.24188469 53.76959579 43.83622662 C 45.24127379 54.44288875 43.13374034 C 44.96610014 54.08460094 41.81284512 C 45.68160088 53.05350360 41.20436060 H 44.68396391 55.24896395 43.61046803 H 44.19504164 54.61275466 41.25186591 H 45.46347558 52.78430349 40.16993330 H 46.47099616 54.04920759 44.86454383 O 47.79229006 47.99562933 40.24629573 O 49.78348739 47.78624756 42.46488769 C 48.83342001 48.79504885 42.34568290 C 49.53578362 50.11337234 42.07799234 C 47.80417156 48.72409176 41.20906041 C 47.89494344 49.03823770 43.57433138 C 49.24746909 46.48679778 42.74986579 H 50.60298421 50.11084351 42.30104634 H 48.59613658 46.13594232 41.93588631 H 50.11242926 45.82090208 42.82972801 H 48.70073723 46.48547211 43.70436324 O 48.13272026 48.81188155 44.74609852 C 48.89404456 51.19116604 41.60970416 C 47.42642870 51.20938084 41.25490136 H 49.44302851 52.12266342 41.46317183 H 47.34784182 51.32821353 40.16150187 H 47.74959222 52.22925296 43.77421179 NAME = C11H13NO5:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H13NO5/c1-7(11(14)17-2)10(13)8-3-5-9(6-4-8)12(15)16/h3-7,10,13H,1-2H3/t7-,10+/m0/s1 # SMILES : COC(=O)[C@H]([C@H](c1ccc(cc1)N(=O)=O)O)C # Smarts: Unknown # Reference code: NOLFUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.72868586 49.42819258 44.61964140 H 35.70779270 49.12225319 44.23056763 H 34.02245206 48.60591764 44.44441809 O 34.74597095 47.51194125 47.04023898 C 33.47610264 50.14629267 46.74699166 C 34.82762857 49.75819358 46.11565340 H 35.52545998 50.59369412 46.26849972 H 34.39566065 50.30239481 44.04745901 C 32.79259689 51.28047435 46.01176573 C 31.72601312 51.01914763 45.14170028 H 31.37765388 49.99377298 45.01215532 C 31.10575181 52.04935191 44.44047201 H 30.27581920 51.86579651 43.76222315 C 31.56468109 53.35099560 44.62512615 C 32.61861329 53.64487552 45.48961425 H 32.94136855 54.67691822 45.60536010 C 33.22729272 52.60356072 46.18111050 H 34.04348281 52.81221648 46.87200278 N 30.91078928 54.45455307 43.88669969 O 33.77557454 50.49232964 48.10629720 H 32.93662329 50.59694304 48.58138342 O 31.33717689 55.59637954 44.07246155 O 29.98127247 54.16347120 43.13070536 C 35.36260151 48.54316063 46.86419083 C 37.23801392 47.63156616 47.97052053 H 38.25200233 47.95663652 48.21792666 H 37.26139826 46.74262355 47.32830635 H 36.67263068 47.40053908 48.88147026 O 36.63688647 48.74491363 47.27526135 NAME = C18H13F3INO2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H13F3INO2/c1-24-11-5-3-10(4-6-11)15-13-9-12(25-2)7-8-14(13)23-17(16(15)22)18(19,20)21/h3-9H,1-2H3 # SMILES : COc1ccc(cc1)c1c2cc(OC)ccc2nc(c1I)C(F)(F)F # Smarts: Unknown # Reference code: NOQCAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 110, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.39125002 7.90231005 16.58285726 H 10.39714087 7.46183891 16.49378272 H 8.72687300 7.43603919 15.84899511 H 9.00038633 7.71874219 17.59613091 O 9.39829478 9.29215934 16.26944679 H 13.73272770 12.00316222 17.15428004 C 11.61474776 11.99898273 18.54748701 C 10.83172006 12.40490737 17.45494034 C 10.10543261 11.48092819 16.71717025 C 10.14942440 10.11932280 17.05330833 C 10.93544490 9.69840595 18.13381309 H 10.98903800 8.64948406 18.41638824 C 11.66091941 10.63963116 18.86652406 H 12.26676518 10.30832862 19.70992315 C 15.56234702 11.64132558 15.44567990 H 15.31166540 10.73483220 16.01813940 H 16.25633874 11.38470653 14.63995830 H 14.64251842 12.06861178 15.01737566 O 16.24786150 12.59427889 16.25739858 C 14.47297956 14.26424823 19.63525590 C 15.78662221 14.60782371 19.21793003 H 16.33476672 15.33603926 19.81382792 C 16.33478296 14.03504841 18.09995245 H 17.34005865 14.28676221 17.76441396 C 15.59289739 13.08680329 17.34309380 C 14.31044783 12.72697775 17.72226092 C 13.72838177 13.31150989 18.87484436 C 12.40991963 12.98883850 19.32090261 H 10.78779210 13.46152868 17.19118114 C 12.75807868 14.55414517 21.14968773 C 11.92781855 13.61907821 20.46312360 C 12.31636455 15.29226492 22.41614274 F 13.27534147 16.11159374 22.87856131 F 11.21045462 16.05592422 22.19149859 F 12.01180166 14.42410587 23.42144302 I 9.96664067 13.15057663 21.11001766 N 13.97424830 14.85596328 20.74548418 NAME = C18H13NO3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H13NO3/c20-19(21)16-8-12-18(13-9-16)22-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13H # SMILES : O=N(=O)c1ccc(cc1)Oc1ccc(cc1)c1ccccc1 # Smarts: Unknown # Reference code: NORDEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.92565164 42.27780122 48.24727051 O 46.73359352 41.21588061 48.87029363 O 47.00275394 46.29312282 52.56879179 C 46.24134142 43.23498312 49.89766993 C 47.38770701 43.14635797 50.68567148 H 48.04653666 42.28886188 50.56991725 C 47.67169145 44.15388077 51.59978653 H 48.56573353 44.09852627 52.21706620 C 46.79774171 45.24484532 51.71521360 C 45.64831080 45.32740509 50.91377695 H 44.99040722 46.18774656 51.02379666 C 45.36898314 44.32122716 50.00319294 H 44.48480981 44.35697794 49.37123059 C 48.01871844 46.20627577 53.52230877 C 50.01304123 46.17795804 55.49236869 C 48.84491140 45.40821216 55.63362943 H 48.69904672 44.81497183 56.53610968 C 47.84909238 45.41982493 54.66105378 H 46.93823047 44.83491022 54.78359676 C 51.06577561 46.16213155 56.53249746 C 51.42234626 44.96686006 57.17961675 H 50.93503448 44.03473469 56.89236577 C 49.16136997 46.98301678 53.35379559 H 49.27086253 47.58660369 52.45385140 C 50.14858108 46.96536122 54.33683940 H 51.05376888 47.55457179 54.19164763 C 51.73549151 47.34178400 56.89918834 H 51.45570906 48.28567707 56.43063201 C 53.07126778 46.13141107 58.51238460 H 53.84671863 46.11953153 59.27788959 C 52.41428446 44.95157294 58.15848505 H 52.68195836 44.01133006 58.64062463 C 52.72713219 47.32659156 57.87834280 H 53.22691694 48.25513760 58.15436835 NAME = C18H16N2S4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H16N2S4/c1-3-9-15-13(7-1)19-17(23-15)21-11-5-6-12-22-18-20-14-8-2-4-10-16(14)24-18/h1-4,7-10H,5-6,11-12H2 # SMILES : C(CSc1nc2c(s1)cccc2)CCSc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: HUYYIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 33.05854687 29.43586958 32.24616948 S 34.66657282 27.26556841 30.91490413 N 32.26671518 27.93629201 30.11369278 C 33.17518967 28.21581674 31.00303440 C 32.69857628 26.92696190 29.27290784 C 31.96320124 26.38966278 28.20734179 C 32.52706973 25.37446457 27.44141647 C 33.81335961 24.88605393 27.72102358 C 34.56390323 25.40451861 28.77529327 C 33.99794433 26.42227159 29.54448618 H 30.96727720 26.77751931 27.99749095 H 31.96293703 24.95163454 26.61061361 H 35.56150843 25.02328495 28.98857592 H 27.79521008 27.78434082 32.37122122 H 30.36701609 28.12222019 32.09509169 C 27.78560282 28.77377366 32.85013215 C 30.27139716 29.12039799 32.54628909 H 27.90787999 28.63423125 33.93189293 H 30.42569089 29.00346968 33.62963600 C 31.35561606 30.02982633 31.97240028 C 28.86982170 29.68320201 32.27624335 H 31.23333889 30.16936873 30.89063950 H 28.71552798 29.80013033 31.19289644 S 26.08267200 29.36773039 32.57636297 S 24.47464604 31.53803154 33.90762832 N 26.87450367 30.86730794 34.70883968 C 25.96602921 30.58778327 33.81949801 C 26.44264259 31.87663809 35.54962459 C 27.17801763 32.41393722 36.61519063 C 26.61414915 33.42913545 37.38111592 C 25.32785928 33.91754610 37.10150880 C 24.57731565 33.39908141 36.04723912 C 25.14327454 32.38132841 35.27804623 H 28.17394167 32.02608068 36.82504149 H 27.17828185 33.85196549 38.21191877 H 23.57971045 33.78031506 35.83395647 H 31.34600881 31.01925917 32.45131120 H 28.77420277 30.68137981 32.72744075 H 24.90696159 34.71304992 37.71557089 NAME = C21H13N3O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C21H13N3O2/c22-14-17(15-23)19-10-4-5-11-24(19)20(13-18-9-6-12-26-18)21(25)16-7-2-1-3-8-16/h1-13H/b20-13- # SMILES : N#CC(=c1ccccn1/C(=C\c1ccco1)/C(=O)c1ccccc1)C#N # Smarts: Unknown # Reference code: NOSJEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.00379493 37.40738918 42.76573472 C 25.33946393 38.38025739 42.65724612 C 24.92276336 39.02578188 43.86145619 C 24.40674787 37.69196436 41.84999043 C 24.62980627 37.17986421 40.55113419 C 23.08542762 37.53795013 42.34195757 H 23.87458570 38.93224054 44.13654949 C 27.27621094 35.49634987 42.37097649 C 27.39497752 34.11701276 42.38383958 C 27.01506905 33.68043426 43.67588757 C 26.69156846 34.81339454 44.37685168 H 26.97621630 32.66321075 44.04692524 H 27.70704054 33.50498798 41.54484663 H 26.34575259 34.98687115 45.38884630 O 27.10841995 39.74096343 40.00018223 O 26.84311151 35.92075783 43.61105095 N 26.69667448 38.47304521 42.36220233 C 25.78626503 39.76330064 44.62435027 C 27.14056063 39.90350215 44.23083372 C 27.54748259 39.24913376 43.10620100 C 27.29063535 37.76248220 41.25871913 C 27.52768658 38.58717983 40.04700257 C 28.24306795 37.97455408 38.88406598 C 27.62203626 38.01275225 37.62813325 C 28.27395381 37.49169271 36.51339987 C 29.55817736 36.95497702 36.63628084 C 30.18808267 36.93119673 37.88167664 C 29.52856300 37.42732965 39.00628095 C 27.51286441 36.42074018 41.32079330 H 27.88282694 35.96130091 40.40428430 H 31.19534537 36.52626169 37.97856179 H 28.56855687 39.27741864 42.73474302 H 30.02546992 37.41289211 39.97721974 H 26.62053441 38.43176392 37.54518206 H 27.77785418 37.50438244 35.54327157 H 30.06904699 36.55631853 35.75993092 H 27.84913723 40.50379383 44.79438261 H 25.42400087 40.25633076 45.52564292 NAME = C7H7N3OS:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H7N3OS/c1-3-6-5(7(11)10-9-3)8-4(2)12-6/h1-2H3,(H,10,11) # SMILES : Cc1nc2c(s1)c(C)n[nH]c2=O # Smarts: Unknown # Reference code: AZAMIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.62416794 19.74814015 14.02148927 N 16.41058310 20.81881262 11.30292325 H 15.49868988 21.23140775 11.11855541 N 17.12422581 20.53570995 10.20012821 C 18.04325803 20.04424668 12.82014992 C 16.71873976 20.63920993 12.66900563 C 20.70189761 18.79228110 14.96580455 H 20.19824172 18.99606074 15.91640979 H 20.92588496 17.71838813 14.90515596 S 20.30418710 19.05777279 12.16614818 H 21.65841239 19.33227753 14.94657351 C 19.80779617 19.22608788 13.85417759 C 18.79247649 19.74609560 11.68054236 C 18.31485697 20.00039589 10.35945741 C 19.10943280 19.68548289 9.13024971 H 18.53762207 19.96846487 8.24074267 H 19.34471056 18.61241575 9.07288473 H 20.06526684 20.22996199 9.12431285 NAME = C13H12F4O4S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H12F4O4S/c1-8-2-4-10(5-3-8)22(19,20)7-9-6-21-11(18)12(9,14)13(15,16)17/h2-5,9H,6-7H2,1H3/t9-,12-/m0/s1 # SMILES : FC([C@]1(F)[C@@H](COC1=O)CS(=O)(=O)c1ccc(cc1)C)(F)F # Smarts: Unknown # Reference code: NOTNEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.39031558 40.58150511 42.91894825 F 38.19366613 41.11566429 40.32631889 S 34.16428732 39.57452579 42.20449783 F 38.86545449 40.27426850 42.84031849 C 35.76437372 40.31940285 41.75761813 C 36.53080454 40.89966755 42.94051433 C 34.61728711 38.29370798 43.36347549 C 35.38575235 36.30812929 45.18240357 C 35.14147567 37.08807995 42.88778583 C 34.84417129 37.52056944 45.63055826 C 34.46215406 38.51574809 44.73233056 C 35.52173980 36.10817906 43.79856486 C 35.82395259 35.24836589 46.15488758 H 36.63167226 40.11406270 43.70836163 H 36.33277550 39.52429424 41.26007014 H 35.49099160 41.07294763 41.00553616 H 34.02536247 39.45076397 45.08033675 H 35.92519635 35.16408739 43.43011487 H 34.71458078 37.68794542 46.70042092 H 35.22835089 36.91626493 41.81544492 H 36.92018374 35.23810710 46.24942282 H 35.52008101 34.24765349 45.82101489 H 35.40696525 35.41951291 47.15423203 F 37.45502048 43.02759765 41.10730915 F 39.56422332 42.48400072 41.31833640 O 37.00778919 42.78397864 44.31975306 O 39.26616803 42.68550793 44.33689819 C 37.98674387 41.33693093 42.70809874 C 35.91517181 42.13894023 43.61262914 C 38.21237487 42.35205205 43.87305740 C 38.31415109 41.99898052 41.34542902 H 35.14728395 41.89164303 44.34950479 H 35.49664548 42.84719297 42.88597166 NAME = C14H20O4(4):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H20O4/c15-11-5-1-2-7-13(17)18-14(10-8-11)9-4-3-6-12(14)16/h1-10H2/t14-/m0/s1 # SMILES : O=C1CCCCC(=O)O[C@]2(CC1)CCCCC2=O # Smarts: Unknown # Reference code: NOZTUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.09253405 31.56755994 28.24477709 C 19.62304109 32.46205856 27.12261366 C 18.69206545 33.68246234 26.88768458 C 19.19581315 34.67748196 25.86379561 C 19.32789559 33.93607369 24.51324092 C 20.21766470 32.69659090 24.64269310 C 19.74643260 31.75350680 25.75617836 H 19.71940365 29.55707770 27.62651330 H 19.40761698 29.76274686 29.35511603 H 19.05785973 32.16475897 29.16589468 H 18.04359570 31.34024942 28.01477545 H 18.48017789 35.50549406 25.80663813 H 20.17482223 35.08132968 26.15833127 H 19.72710402 34.62253906 23.75301410 H 18.32203394 33.64029154 24.17434587 H 20.23957065 32.14620089 23.69102473 H 18.75475029 31.34070807 25.51166399 O 20.99991310 32.87220917 27.43239620 O 20.29172273 34.43518979 28.91898353 O 22.15281767 29.79023992 27.99183771 C 21.19262211 33.80077731 28.40562073 C 22.66378935 33.95998328 28.72922965 C 23.51102030 32.67895003 28.71854877 C 23.23562148 31.69144901 29.86350025 C 21.80772770 31.13815751 29.94670196 C 21.35235273 30.35762843 28.71830021 C 19.85261206 30.24693692 28.46937397 H 23.06413216 34.66312978 27.97971783 H 22.71454783 34.47867148 29.69609295 H 23.39161133 32.16878352 27.75403972 H 24.56797177 32.97760871 28.77937402 H 23.93202814 30.84841679 29.75486432 H 21.07549548 31.92164088 30.19130898 H 21.25465991 33.00311434 24.84716788 H 20.43747917 30.90519791 25.85601261 H 23.47239036 32.17191446 30.82604142 H 21.74344080 30.42712841 30.78988811 NAME = C4H2N4O2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C4H2N4O2/c5-7-1-3(9)4(10)2-8-6/h1-2H/b7-1-,8-2- # SMILES : [N][N][CH]C(=O)C(=O)[CH][N][N] # Smarts: Unknown # Reference code: AZBUTO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.65173549 11.00858114 17.99455944 H 19.12982687 11.42343802 17.13622674 N 20.10172129 9.78188043 17.93258852 N 20.52360631 8.72789238 17.96285751 O 18.67749305 13.56536486 18.03934276 C 19.86121407 11.77433090 19.20055440 C 19.45760790 13.96941886 20.26864007 H 19.97951652 13.55456199 21.12697277 N 19.00762210 15.19611957 20.33061099 N 18.58573708 16.25010763 20.30034200 O 20.43185034 11.41263514 20.22385675 NAME = C10H10N4O7:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H10N4O7/c11-9(15)4-7(10(16)17)12-6-2-1-5(13(18)19)3-8(6)14(20)21/h1-3,7,12H,4H2,(H2,11,15)(H,16,17)/t7-/m1/s1 # SMILES : NC(=O)C[C@H](C(=O)O)Nc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: NPASPG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.09372295 17.02022029 25.83166248 C 16.76357614 15.11255307 24.22941566 C 15.40272012 15.08883799 23.53149059 N 15.13062588 13.96078111 22.82014157 O 15.76011879 18.17214431 25.95894378 O 15.71186988 16.01960714 26.67246251 O 14.61246621 16.02200749 23.62789809 H 16.59892762 17.43689433 22.93687225 H 15.10654956 16.42910678 27.32070063 H 16.74522119 14.38668262 25.05413357 H 14.24507649 13.90014498 22.33206034 H 15.80107694 13.21250826 22.70791350 N 17.31426433 19.27729348 21.41655355 O 17.45879877 20.06837003 20.48605315 H 19.03718444 21.18929835 21.74607117 C 18.08115570 18.53117207 23.71898876 C 18.93614938 18.82515349 24.81825751 C 19.79553188 19.89974208 24.80886077 C 19.83609449 20.74941102 23.69393177 C 19.01311446 20.52582530 22.60602081 C 18.14328293 19.43878458 22.60780723 C 17.10216154 16.50237931 24.78376524 N 17.27445543 17.44771413 23.70870954 H 18.89295580 18.20225516 25.70766120 H 20.43850848 20.11263255 25.65985657 H 18.05531735 16.39569090 25.32624587 H 17.55891051 14.80063093 23.53711440 N 20.75269587 21.89246087 23.68350076 O 21.47300325 22.05018076 24.67634361 O 20.75299995 22.62334591 22.68908598 NAME = C5H8N2O2:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C5H8N2O2/c1-3-2-6-4(8)5(9)7-3/h3H,2H2,1H3,(H,6,8)(H,7,9)/t3-/m1/s1 # SMILES : C[C@@H]1CNC(=O)C(=O)N1 # Smarts: Unknown # Reference code: KIZKUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.30672777 38.78347954 47.71379058 H 44.55234630 39.76264838 48.05953205 N 44.17974316 39.32524040 48.89781838 C 42.90949963 38.82431050 48.77210909 C 42.27476454 38.27805812 50.08426840 N 43.13009949 38.15539219 51.15029564 H 42.72781114 37.70078559 51.96709595 C 44.58061290 38.33258899 51.08718980 H 45.04854665 37.43460729 50.64042440 C 44.86147637 39.51737268 50.16883836 H 44.53931648 40.45132964 50.66512108 H 45.94072555 39.58963345 49.98160135 C 45.14786088 38.54356532 52.48627732 H 44.93132068 37.68086685 53.13067478 H 44.71883244 39.43947990 52.95509640 H 46.23870657 38.65813564 52.44607081 NAME = C15H13Cl2NO3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H13Cl2NO3/c1-20-9-5-6-15(13(19)7-9)8-12(18-21-15)14-10(16)3-2-4-11(14)17/h2-4,7H,5-6,8H2,1H3/t15-/m0/s1 # SMILES : COC1=CC(=O)[C@@]2(CC1)O[N][C](C2)c1c(Cl)cccc1Cl # Smarts: Unknown # Reference code: NUGTUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.29021333 33.10979106 27.09874085 H 28.72871409 32.98277532 26.16909387 H 28.64251778 32.88396663 27.95803609 H 29.66133078 34.14165777 27.17516707 C 31.27206838 32.15465263 28.02906452 C 32.38611372 31.19321489 27.74938169 H 31.96884610 30.31252940 27.24185666 H 33.07609509 31.66749107 27.03363694 Cl 37.23966364 29.72412075 30.17909398 O 32.12420649 33.46774971 31.25359436 O 34.35118647 32.91034184 29.06115370 N 35.63448906 32.91948278 29.59362907 C 33.47913331 32.01206987 29.87674015 C 32.21735580 32.85477630 30.19280602 C 31.19429713 32.90359635 29.16423498 H 30.36488887 33.58092497 29.35686887 C 33.13806996 30.79601416 29.02020679 H 34.06335722 30.25982693 28.76570812 H 32.51867656 30.11383189 29.62425376 C 34.31793560 31.71089963 31.11350642 H 34.35806664 30.64169201 31.36091246 H 33.93188720 32.26268495 31.98674308 C 35.65571998 32.25520610 30.69390204 C 36.90756425 32.09733595 31.46354401 C 37.32242018 33.05319218 32.40752757 C 38.49392574 32.89525706 33.14792814 H 38.78298539 33.66149927 33.86394137 C 37.71517424 30.95759001 31.31374198 C 39.27223194 31.75601045 32.95790871 H 40.18901111 31.62717953 33.53218880 C 38.88867312 30.77739420 32.04327322 H 39.48784294 29.88264604 31.88945151 Cl 36.34756249 34.46447263 32.67252887 NAME = C14H15ClN4O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H15ClN4O2/c1-2-3-10-18(11-6-4-8-16-13(11)15)14-12(19(20)21)7-5-9-17-14/h4-9H,2-3,10H2,1H3 # SMILES : CCCCN(c1ncccc1N(=O)=O)c1cccnc1Cl # Smarts: Unknown # Reference code: NUHKAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.92746236 22.99658754 26.48797685 H 34.37648860 23.79814368 25.97956563 H 34.21855294 22.19441457 26.71928188 C 36.05604013 22.47560868 25.59576972 H 36.59895663 21.68103745 26.12985192 H 36.77763725 23.28685428 25.40529711 C 35.52838052 21.93848478 24.26296313 H 34.80628711 21.12928842 24.45916645 H 34.96176020 22.73172347 23.74809609 C 36.63704014 21.42328951 23.34451398 H 36.23036529 21.04235881 22.39825633 H 37.19898107 20.60544294 23.81797906 H 37.35527976 22.21928798 23.10055502 C 35.60361447 22.70048485 28.83483033 N 35.43802920 21.38777397 28.57689480 C 35.72729177 20.47982223 29.50463246 H 35.52593052 19.44209608 29.22714114 C 36.26185763 20.78969612 30.75700082 H 36.52630165 20.01038185 31.46813044 C 36.38239789 22.13615124 31.07415563 H 36.72712499 22.47168582 32.05066053 C 35.99896803 23.10144980 30.14767096 N 35.94310334 24.47910733 30.64467463 O 34.98753539 25.17378854 30.28813871 O 36.83474953 24.84397332 31.41852105 N 35.39672337 23.55293395 27.77416215 C 35.98877029 24.84031164 27.71862385 C 37.36836264 24.99937125 27.88079184 H 37.98162987 24.12054981 28.07989087 C 37.93927270 26.26531760 27.78539568 H 39.01056563 26.40888750 27.91581098 C 37.10501872 27.34250297 27.49993953 H 37.50113841 28.35492985 27.40371913 N 35.78201307 27.21272185 27.33078987 C 35.24724612 26.01315139 27.45181388 NAME = C13H15NO3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H15NO3/c15-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)14-16/h1-3,6-7,12,16H,4-5,8-9H2/b14-11+/t12-/m1/s1 # SMILES : O/N=C/1\CCCC[C@H]1OC(=O)c1ccccc1 # Smarts: Unknown # Reference code: NUJBEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.66083962 21.15188668 17.34474254 H 19.73300852 20.65710092 19.23090888 H 19.81855635 20.79907835 16.74938390 C 22.81978783 22.05717871 18.87291975 C 21.68722058 21.52165713 19.50293325 C 21.78779878 21.68536913 16.71402909 C 22.86347438 22.13649560 17.47425943 H 21.82624425 21.74937397 15.62676410 O 23.83403303 22.39601668 20.97648689 C 24.93013818 22.86878666 21.82693917 C 25.95669478 21.74733872 22.02274878 C 25.38198678 20.57307105 22.82247844 C 24.81667578 21.03637283 24.16935053 C 23.76062351 22.14760356 24.00018857 C 24.00085932 22.55474154 19.63606811 H 21.65444384 21.46474870 20.58900043 H 26.81512997 22.18362292 22.55905547 H 26.32868896 21.42660048 21.04028038 H 24.58804005 20.08385186 22.23598499 H 26.16274010 19.81525849 22.98058986 H 25.63606875 21.41836943 24.79967406 H 24.37127819 20.19055795 24.71242415 H 22.87006368 21.72820392 23.50213365 H 23.43672679 22.54318534 24.96828017 O 24.99389110 23.04175178 19.12760475 H 23.75191483 22.55697895 17.00506947 O 23.76416792 24.81948803 24.65950972 N 24.33619916 24.51099388 23.40461978 C 24.29739519 23.25445860 23.13878921 H 23.88824174 25.78118268 24.69501997 H 25.38187045 23.74579350 21.35050934 NAME = C9H6N4:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C9H6N4/c1-3-7-8(10-4-1)9-11-5-2-6-13(9)12-7/h1-6H # SMILES : c1cnc2c(c1)nn1c2nccc1 # Smarts: Unknown # Reference code: KOJGUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.90123236 41.85453487 25.16294454 C 12.13643009 42.95902695 25.77674640 H 12.01502008 43.49118552 24.83346145 C 11.20822468 43.20378425 26.82540454 H 10.39648571 43.91717920 26.66380214 N 11.24610310 42.62215795 28.01747396 C 12.25811233 41.74817342 28.18588268 C 13.24615009 41.42678049 27.20108902 N 14.15633459 40.51044728 27.63402779 N 13.75378187 40.24645472 28.88858497 C 12.60156113 40.95614612 29.31341648 N 12.07605003 40.80688153 30.52926573 C 12.67689034 39.95437234 31.35038311 H 12.23755977 39.84063471 32.34301650 H 15.24111335 38.86506058 29.34596083 C 13.82868568 39.21473132 30.99101085 H 14.29323149 38.52512001 31.69195123 C 14.36350866 39.37478974 29.73600478 NAME = C8H7N3O:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H7N3O/c9-11-7-5-3-1-2-4-6(5)10-8(7)12/h1-4H,9H2,(H,10,11,12) # SMILES : N/N=C/1\C(=O)Nc2c1cccc2 # Smarts: Unknown # Reference code: AZOROX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.59983228 20.25602070 29.77693705 C 27.80269038 21.79550356 28.84144790 C 26.27471395 22.23151637 30.62170568 H 25.53676900 21.87971379 31.34208545 C 28.15847630 23.16547771 28.79151991 C 27.55877562 24.06518102 29.67102674 H 27.82647848 25.12077430 29.63971937 C 26.61492561 23.58852715 30.58577725 H 26.13810987 24.28042945 31.27912818 O 30.13744000 21.62595734 26.24418093 C 29.37135904 21.94823740 27.16245366 N 28.53374719 21.10152903 27.86932919 H 28.47647048 20.10678888 27.68579615 N 30.62203028 24.32233886 26.38047219 H 30.82258215 23.41628126 25.93691081 H 31.06616998 25.18778409 26.10836426 N 29.74593242 24.40296057 27.35980071 C 29.14964737 23.29818807 27.73937945 NAME = C17H11Cl2NO:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C17H11Cl2NO/c18-12-7-13(19)9-14(8-12)20-10-16-15-4-2-1-3-11(15)5-6-17(16)21/h1-10,21H/b20-10+ # SMILES : Clc1cc(Cl)cc(c1)/N=C/c1c(O)ccc2c1cccc2 # Smarts: Unknown # Reference code: NUNFOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.34819595 34.79222845 34.71598100 C 36.58654666 33.83231752 34.04669178 H 35.84825087 34.11927237 33.30302081 C 36.79213175 32.49352849 34.37977767 Cl 37.10808363 36.47128196 34.32942882 Cl 35.83511781 31.27479116 33.58528135 C 41.84782525 30.10689062 37.88133258 C 41.78480049 29.18984731 36.80329866 H 41.12193028 29.37541865 35.96010394 C 42.55686518 28.04271839 36.78691566 H 42.48233508 27.36031780 35.94020058 C 42.74476231 29.80068398 38.95551960 C 43.43532028 27.74764214 37.84716224 H 44.03827285 26.84073057 37.82297777 C 43.52253347 28.61947898 38.91266838 H 44.19699962 28.41118231 39.74462961 C 38.49323068 33.08865102 35.98453942 H 38.87062660 35.20523974 36.19398362 C 37.72526348 32.10451583 35.33595118 H 37.82454522 31.05392534 35.59985641 C 40.14217645 31.68085219 36.91357295 H 40.04301869 31.01843669 36.04370336 C 41.06109218 31.31801328 37.95058969 C 41.20329535 32.17485374 39.07403762 N 39.44141764 32.78207187 36.96473905 O 40.51291969 33.30750125 39.18925331 H 39.93378977 33.37466916 38.33709954 C 42.10124702 31.84648731 40.12137768 H 42.17543385 32.53393710 40.96265121 C 42.84180036 30.69666386 40.05772135 H 43.53022979 30.44849814 40.86723972 NAME = C13H17NO:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H17NO/c1-9-8-13(2,3)14-12-7-10(15-4)5-6-11(9)12/h5-8,14H,1-4H3 # SMILES : COc1ccc2c(c1)NC(C=C2C)(C)C # Smarts: Unknown # Reference code: NUNGAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.55614357 36.98445824 44.49718822 C 32.26787999 37.77503353 44.22537994 C 33.76387586 31.47143021 47.86549139 H 32.61725224 35.76880494 45.93408509 H 33.19334656 33.68947783 46.80877501 H 31.62064098 37.22546043 43.53125674 H 31.71060971 37.95066132 45.15799657 H 32.72500479 31.52276432 47.50100284 H 33.90003915 30.54745567 48.43649374 H 32.49999867 38.75587025 43.78948419 C 34.97236888 35.56007143 42.97605998 C 35.75028831 35.36853409 41.70331380 H 34.30062726 37.50591837 42.46791462 H 35.41522861 34.47522974 41.15562852 H 36.82441101 35.23665657 41.90449228 H 35.63776645 36.23755472 41.04438788 O 34.69331427 31.40439903 46.79172204 C 34.29062381 36.70169981 43.20635601 C 34.94617110 34.49220519 43.97475187 C 34.02035184 34.60251509 45.04293511 C 33.91447813 33.57914314 46.00003359 C 34.72522443 32.44572030 45.90432462 C 35.65089931 32.32317360 44.85686531 C 35.74279006 33.33778507 43.91416359 C 34.47543298 37.78334252 45.45444396 H 36.27544357 31.43370171 44.80289648 H 36.45905695 33.22932873 43.10014261 H 33.95128070 38.02639389 46.39179330 H 35.37130859 37.19670551 45.69482970 H 33.96207933 32.33489311 48.52134021 H 34.79811753 38.72553165 44.98979508 NAME = C10H17NO5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C10H17NO5/c1-15-9(13)7-3-6(5-12)4-8(11-7)10(14)16-2/h6-8,11-12H,3-5H2,1-2H3/t6-,7-,8+ # SMILES : OC[C@@H]1C[C@@H](N[C@@H](C1)C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: NUPLIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 38.86598598 31.40284377 31.94382283 C 39.62199746 30.50584108 31.08261243 H 40.66813280 30.47548644 31.43114787 C 39.61097709 31.07461791 29.67429900 O 40.74303093 30.74308286 29.00663982 O 39.30817762 26.21621679 31.79484220 H 38.92460921 25.32872013 31.74504086 C 39.08926288 29.05175938 31.03753588 H 39.77100959 28.41751465 30.45600970 H 38.11058240 29.04726475 30.52807878 C 40.78305666 31.16225435 27.62640231 H 41.74612405 30.81315803 27.24446737 H 39.95697074 30.71173012 27.06229704 H 38.00216042 31.70793790 31.48897096 C 38.03969913 29.42569465 33.28968069 H 37.01733534 29.43789779 32.87591951 H 37.97320936 29.07126451 34.32941711 C 38.92663069 28.49409875 32.45604055 H 39.92520699 28.44589210 32.92808386 C 38.60113850 30.87159289 33.27028138 H 39.53946660 30.87759028 33.85036210 C 38.36940908 27.07473360 32.45251746 H 37.39268427 27.06130555 31.93264284 H 38.20130642 26.74545409 33.49470776 O 38.69266015 31.70226794 29.18843471 H 40.71107661 32.25428163 27.55414014 O 36.73132462 32.41158490 33.40905117 C 37.61066529 31.78907287 33.96710577 O 37.80197403 31.78024751 35.30979294 C 36.84996526 32.55710695 36.06693930 H 37.14336339 32.43720486 37.11326765 H 36.89403826 33.61238368 35.77155481 NAME = C13H22N2O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H22N2O/c16-11-12(7-3-1-4-8-12)15-13(14-11)9-5-2-6-10-13/h15H,1-10H2,(H,14,16) # SMILES : O=C1NC2(NC31CCCCC3)CCCCC2 # Smarts: Unknown # Reference code: NUPWOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.40617662 24.07521914 26.31886871 H 26.58175371 25.82585283 26.07236892 C 27.13767926 25.13054702 28.06313027 H 27.66800824 26.07138100 28.28981931 H 26.12778751 25.24984732 28.48153813 H 27.25189125 23.04584786 28.62822049 C 29.22086172 24.08948578 20.87868385 H 29.98224576 24.70701977 20.37194884 H 28.84248254 23.38161541 20.12636640 H 27.67470774 25.58514571 20.54010153 N 28.23289751 24.41612230 24.44010774 C 28.40857508 24.69971312 25.87843194 N 29.23407692 25.91604088 25.87498175 C 29.80114136 26.20464960 24.66555193 C 29.22152026 25.19610842 23.65610476 C 27.86232692 23.95872390 28.73473874 H 27.96148785 24.14211374 29.81455606 C 29.23761151 23.71930615 28.10284584 H 29.71930724 22.83909877 28.55261345 H 29.90245806 24.57065211 28.33162484 C 29.13028464 23.52931015 26.58562946 H 28.55662750 22.61739870 26.36025093 H 30.12327160 23.39772239 26.13396961 C 30.36333867 24.29451376 23.12814806 H 31.15648813 24.94962955 22.73506478 H 30.80047289 23.73393525 23.96669415 C 29.87212613 23.33472336 22.04257023 H 30.71168701 22.72300593 21.68077870 H 29.14118223 22.63981686 22.48651219 C 28.08615693 24.99407366 21.37166698 H 27.25696822 24.36670264 21.74050621 C 28.56379062 25.93922890 22.48083739 H 29.31046278 26.64224825 22.08056873 H 27.73130171 26.55295485 22.86112106 O 30.61676671 27.08803214 24.43678302 H 29.59747362 26.34803479 26.71741065 H 27.29272332 24.70539915 24.16933285 NAME = C6H7NS:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H7NS/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8) # SMILES : Cc1cccc(=S)[nH]1 # Smarts: Unknown # Reference code: NUQNIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.56441134 29.74942227 26.93783964 H 30.61150579 28.82648599 27.51021467 C 31.00538239 29.69451267 25.57786205 N 30.91609649 30.91410180 24.90925701 H 31.23067465 30.87387339 23.94030859 C 30.46094839 33.27734174 24.50807217 H 29.82900301 33.09486810 23.62659533 H 30.07836275 34.16313923 25.02485513 H 31.47552614 33.50205678 24.14776079 C 30.46334355 32.09470421 25.42488090 C 30.04588077 32.11708549 26.73440157 H 29.68089128 33.04404145 27.16900507 C 30.10311609 30.91844723 27.49057489 H 29.77390154 30.92898177 28.53020350 NAME = C5H5IO2S:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C5H5IO2S/c1-9(7)4-2-3-8-5(4)6/h2-3H,1H3/t9-/m1/s1 # SMILES : C[S@@](=O)c1ccoc1I # Smarts: Unknown # Reference code: KORXOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.93865200 21.38093983 26.04952246 H 28.48477685 20.40116356 26.12886673 S 30.34384800 25.00911653 26.85873359 C 30.05430577 22.91177009 24.94457691 C 29.79800581 23.43643727 26.18415444 C 29.07709999 22.42990118 26.90512950 C 28.90368790 25.97493964 26.27739402 H 28.74191552 22.50166433 27.93369646 H 29.05094695 26.99884274 26.64006163 H 27.98901348 25.54092574 26.69704824 H 28.88694159 25.95701570 25.18044022 I 31.01072066 23.68753770 23.28988535 O 30.23112772 24.90373433 28.34641095 NAME = C10H14N8:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H14N8/c1-3-7(9-11-13-15-17(9)5-1)8-4-2-6-18-10(8)12-14-16-18/h7-8H,1-6H2/t7-,8-/m0/s1 # SMILES : C1C[C@H](c2n(C1)nnn2)[C@@H]1CCCn2c1nnn2 # Smarts: Unknown # Reference code: NUZMEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.77507459 22.95397578 29.40881068 N 25.37872572 22.92325067 30.64708949 N 25.91606368 24.01429100 31.23978481 H 26.43700682 23.74790233 33.24070631 C 27.37243309 25.96215671 30.64716077 H 26.82705310 26.78359578 30.15013376 C 26.64018776 24.69239082 30.32702618 C 25.73800687 24.35355384 32.64540520 H 24.71456354 24.08271343 32.92993373 C 26.02112270 25.84646132 32.81604962 H 25.19832681 26.42974573 32.37254259 H 26.03725130 26.08127178 33.88852731 C 27.35973325 26.22173232 32.17129529 H 27.58601876 27.28204801 32.35011895 H 28.01997654 25.63180408 28.06338885 N 29.62237119 24.04060950 31.53050843 N 30.40643921 22.95397604 31.29277405 N 30.80277835 22.92324130 30.05449251 N 30.26545473 24.01428983 29.46179864 H 29.74454252 23.74790122 27.46087071 H 30.14427605 26.08127213 26.81305657 C 28.80907625 25.96215124 30.05441560 H 29.35446194 26.78358734 30.55144254 C 29.54130990 24.69237814 30.37454947 C 30.44352866 24.35355870 28.05618166 H 31.46697845 24.08272930 27.77166533 C 30.16040094 25.84646393 27.88553485 H 30.98318982 26.42975673 28.32904402 C 28.82178374 26.22172546 28.53028135 H 28.59549175 27.28203922 28.35145449 H 28.16154712 25.63181800 32.63818538 NAME = C20H14N4O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H14N4O2/c21-10-13-5-7-14(8-6-13)11-24-12-15(16-3-1-2-4-18(16)24)9-17-19(25)23-20(26)22-17/h1-9,12H,11H2,(H2,22,23,25,26)/b17-9- # SMILES : N#Cc1ccc(cc1)Cn1cc(c2c1cccc2)/C=C/1\NC(=O)NC1=O # Smarts: Unknown # Reference code: IFUXAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.05008236 42.04731459 49.66543866 C 17.07052844 43.96604605 48.70427767 H 16.00121408 44.13666805 48.82334022 C 17.90352713 44.90313921 48.08654831 H 15.56348775 46.00166320 47.06600611 N 17.59378697 46.13187647 47.52196791 N 13.86537225 49.11097420 53.50947407 C 18.75097069 46.71541175 47.06056127 H 18.68807460 47.65993130 46.53009461 C 16.27683434 46.73061217 47.48037150 H 16.31721147 47.56500614 46.76460875 C 15.77080175 47.23191448 48.82124142 C 14.39585511 47.42717196 49.00324036 H 13.70247704 47.19137338 48.19428665 C 13.89813591 47.91550614 50.20519006 H 12.82871660 48.06512608 50.34317803 C 14.78198378 48.21114282 51.25738214 C 16.16113077 48.00951999 51.08307471 H 16.84388267 48.23194790 51.90125166 C 16.64543562 47.52437652 49.87283076 H 17.71576174 47.36087977 49.75129341 C 14.27834155 48.70635238 52.49815097 C 19.84253584 45.88288033 47.29403645 C 19.30340772 44.71032418 47.95232839 C 19.87617788 43.52852051 48.44562508 H 20.94836013 43.35106083 48.36326197 C 19.05206446 42.58532253 49.04862313 H 19.48392016 41.66280456 49.43502691 H 21.87330254 45.19717910 46.98592695 H 24.40576816 49.01691727 45.63079229 O 22.28142889 50.62344899 46.01438187 N 23.51475220 48.62621677 45.91315494 N 21.37193413 48.51086293 46.44977774 H 20.50882368 48.85318387 46.85313163 O 24.11791978 46.37533357 46.10748779 C 21.22096391 46.07090704 46.94184616 C 21.85734597 47.20703743 46.56615653 C 23.29571624 47.27160283 46.18405180 C 22.37781597 49.41520606 46.11329421 NAME = C19H13Cl3N2O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H13Cl3N2O/c20-13-8-9-19(21,22)18-16(13)23-14-7-6-12(10-15(14)24-18)17(25)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2/t13-/m1/s1 # SMILES : O=C(c1ccc2c(c1)nc1c(n2)[C@H](Cl)CCC1(Cl)Cl)c1ccccc1 # Smarts: Unknown # Reference code: OBAXEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.91822188 20.89474991 32.86696529 N 36.07490665 21.58431205 28.91223928 C 35.58319776 23.27325639 32.68210267 C 34.58215634 22.41476594 32.14411436 C 34.75609704 21.84973700 30.89312637 C 35.90975250 22.14857542 30.13449193 C 33.35735226 22.03783775 32.93326300 C 32.69186581 23.06974479 33.78641438 C 31.93593545 22.63653290 34.88725740 C 31.26258920 23.55749874 35.68294227 C 31.31497255 24.92036142 35.37342529 C 32.04599488 25.35838341 34.26782321 C 32.74063559 24.43941247 33.48234173 H 35.44547215 23.68893759 33.67980797 H 34.01405309 21.16710070 30.48114761 H 31.89073551 21.56868637 35.09842595 H 30.69010199 23.21573066 36.54504441 H 30.78095873 25.64084771 35.99300542 H 33.30053568 24.78540410 32.61370851 H 32.07399077 26.41816534 34.01557506 H 38.72733274 21.16237505 25.22505301 Cl 37.96983901 19.49597309 27.35822891 N 38.01213325 23.34311059 29.95776871 C 37.40473182 21.18049199 26.91384285 C 38.46861330 21.84267056 26.04418508 C 39.69868694 22.23592607 26.85934719 C 39.33600549 23.23224071 27.94828096 C 38.13349124 22.81514232 28.75369747 C 36.90773495 23.02332557 30.67728986 C 36.72756477 23.56180903 31.97412698 C 37.16015786 21.89415368 28.23811140 H 38.01948718 22.74151675 25.59726463 H 40.13560577 21.34638151 27.34064981 H 40.46894400 22.66201406 26.20501992 H 40.16799584 23.43320804 28.63057065 H 37.50713862 24.20665295 32.37809986 Cl 38.96253076 24.86748260 27.20492462 NAME = C16H17NO:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H17NO/c1-11-4-6-14(7-5-11)16(18)17-15-9-12(2)8-13(3)10-15/h4-10H,1-3H3,(H,17,18) # SMILES : Cc1ccc(cc1)C(=O)Nc1cc(C)cc(c1)C # Smarts: Unknown # Reference code: OBOXEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.08569226 33.08256710 37.66297344 C 25.61159463 35.34284767 38.13134407 H 25.60979717 36.30323840 37.59658222 H 25.23235077 34.57414636 37.44743763 C 28.88689716 33.48761339 38.76801131 C 26.98762780 35.00419508 38.63702505 C 27.68139241 35.88807641 39.47922846 C 28.94782319 35.57969873 39.95977489 H 24.89672431 35.43719435 38.96167077 H 27.21512807 36.83315832 39.76333875 H 29.31572005 32.51788531 38.50868115 H 32.99004474 31.70962981 37.77041436 C 35.43322732 30.49912648 37.76422216 H 35.62130592 29.48975539 38.15801674 H 34.76708060 30.40204066 36.89814997 H 36.39657993 30.88953426 37.40664545 H 31.31371251 32.96634760 38.53203046 C 30.94294665 34.11825075 40.16738364 C 29.57714900 34.37960682 39.59931777 H 29.47789383 36.25933106 40.62590423 C 33.00944379 32.76444433 39.66010615 C 33.56748755 31.93404039 38.67090269 C 34.84116610 31.39349703 38.82206459 C 35.56267006 31.69610791 39.98716930 H 36.56357667 31.27975909 40.11876515 C 35.02660895 32.51878763 40.97985647 C 33.74215597 33.05643901 40.81544360 H 33.30713784 33.70391455 41.57141169 C 35.81329375 32.84156840 42.22392863 H 35.26203121 32.55088286 43.12935624 H 36.77976286 32.32314483 42.23375264 H 36.00729142 33.92114914 42.30042696 N 31.71412374 33.25303736 39.41833657 O 31.32418458 34.65313774 41.20645248 NAME = C12H9ClN4O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H9ClN4O2/c13-9-5-7-10(8-6-9)14-16-15-11-3-1-2-4-12(11)17(18)19/h1-8H,(H,14,15) # SMILES : Clc1ccc(cc1)[N][N]Nc1ccccc1N(=O)=O # Smarts: Unknown # Reference code: MEPYAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 55.01032143 52.82860002 50.43411108 O 53.43741482 50.13060002 55.37527095 O 52.83510527 49.49971578 57.37304147 N 54.40504693 53.29129777 52.85901577 N 54.12482157 53.68768713 54.03048040 N 53.81492035 52.65729467 54.83205259 N 53.13648926 50.37702745 56.56342162 C 53.47544723 52.85025761 56.15075178 C 52.77898968 53.27912146 58.86539556 C 52.80041286 51.99561132 58.35079566 C 53.14268397 51.76657703 57.01129100 H 53.82447410 51.69280163 54.47155707 H 52.51197018 53.44637676 59.90702984 H 52.55544159 51.12979429 58.96076003 Cl 55.87348834 57.33218691 48.77619425 C 55.43995697 56.17031962 49.99406069 C 55.39952631 54.81355412 49.67127071 C 54.74193544 54.31705120 51.95760752 C 54.78850139 55.69060650 52.26444548 C 55.13583924 56.61264906 51.28748367 H 55.63870950 54.48605789 48.66144720 H 55.17443062 57.67643345 51.51583151 C 53.44552025 54.15068097 56.70191425 C 53.10532447 54.35609455 58.02677725 H 54.55063815 56.02545011 53.27204034 H 53.69773326 54.98474009 56.05324510 H 53.09308679 55.37340967 58.41757022 NAME = C15H16O3(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13-,14-/m0/s1 # SMILES : CC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C # Smarts: Unknown # Reference code: OCEHIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.85109983 20.83685286 29.13823103 H 30.84911170 22.10389661 24.42286040 C 32.06056544 21.37820818 26.88100129 C 32.47838236 21.61797543 28.29806821 C 32.31769145 20.24115993 26.23103887 H 32.83600299 19.42963694 26.74179187 H 32.02664397 20.08671730 25.19229059 O 32.45006415 28.10612277 26.01681111 O 32.35556308 22.96753911 28.55400706 C 31.46303951 25.86271125 26.27243578 C 32.11823742 27.14474918 26.70847157 C 32.27883978 27.04698798 28.16600229 H 32.68507854 27.86474674 28.75848049 C 31.83064126 25.86722944 28.64251974 C 31.32000684 24.98488937 27.51176614 H 30.26455019 24.72047352 27.71170210 C 32.10277521 23.68018194 27.30624187 H 33.08773812 23.93058507 26.87703637 C 31.38162375 22.64021821 26.43059629 H 30.34371168 22.59362486 26.81820536 C 31.30242198 22.95973395 24.94556855 H 32.31219482 23.08698914 24.52566169 C 30.44511982 24.20901889 24.66404337 H 30.18068892 24.22281118 23.59822601 C 31.09552722 25.53507887 25.01007049 C 31.29463626 26.44900460 23.83769250 H 30.32331580 26.65289752 23.35830981 H 31.90700307 25.94034641 23.07485413 H 31.76989170 27.39225479 24.11541688 C 31.76662361 25.46304852 30.07459091 H 32.02027184 26.30101925 30.73394384 H 32.44661175 24.62564025 30.28080130 H 30.75957458 25.10139880 30.33232913 NAME = C13H19NO4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-8-4-5-9(14)10-6-7-11(15)17-10/h6-7,9-10H,4-5,8H2,1-3H3/t9-,10-/m0/s1 # SMILES : O=C1C=C[C@H](O1)[C@@H]1CCCN1C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: OCINOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.05000978 23.93981640 15.44309108 H 21.56431682 24.31231963 14.53089376 H 21.32053929 23.32784214 15.99033111 H 20.57143338 25.40175940 17.26555024 C 21.30164815 25.98798312 16.69291211 H 21.61439540 26.84701932 17.30104453 H 20.80549494 26.37335156 15.79316756 O 24.72225534 23.39256413 16.73585748 H 24.43654126 25.36164085 15.32130449 H 22.89809081 23.30981755 15.15894352 O 22.99392006 24.65141262 17.61241781 O 25.52880615 25.50609284 21.00898425 N 24.45977995 23.64573838 18.98891705 C 23.71083748 24.07876173 20.16375726 H 22.63969266 24.14240749 19.92759322 C 24.00497875 22.96394020 21.18481467 H 23.93103420 23.31276103 22.22227212 H 23.26516170 22.16229217 21.04921760 C 25.41367450 22.46825908 20.81842339 H 26.17185821 23.08075752 21.31829399 H 25.57464744 21.42365494 21.10922092 C 25.50062271 22.65162228 19.29575920 H 26.48667564 23.00984697 18.97255861 H 25.28826646 21.72443813 18.74305694 C 24.11017083 23.86266034 17.68401541 C 23.57553561 25.97087376 15.61349998 H 23.91928595 26.77008926 16.28382449 H 23.15428233 26.43868996 14.71351796 O 27.38560165 26.60727752 20.29553472 C 24.13326923 25.48994049 20.66771167 H 23.55670797 25.69575140 21.58731067 C 23.97347574 26.59190420 19.66900023 H 23.01317431 26.85592999 19.23659539 C 25.17020775 27.12650682 19.40291726 H 25.42002769 27.92686783 18.71399995 C 26.19159304 26.44756488 20.22661568 NAME = C15H18N2O2S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H18N2O2S/c1-3-7-12-13(15(18)19-4-2)20-14(17-12)10-8-5-6-9-11(10)16/h5-6,8-9H,3-4,7,16H2,1-2H3 # SMILES : CCCc1nc(sc1C(=O)OCC)c1ccccc1N # Smarts: Unknown # Reference code: OCOCUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.08449161 53.26606285 41.58636700 H 35.04170962 53.64128981 39.13647206 S 35.73520144 57.35705025 43.34866450 N 36.58180156 56.17683599 41.22060338 N 35.16184487 54.31681927 39.87677273 C 37.29738273 57.78301063 42.72434239 C 37.57315986 57.03954794 41.58377101 C 35.53428815 56.21443703 42.04146148 C 38.79978594 57.13026463 40.73022670 C 38.67609394 58.21288762 39.64047093 C 39.91373560 58.28355751 38.74758373 C 34.33948489 55.40605225 41.89660956 C 34.19176632 54.47696089 40.81527371 C 32.99734547 53.72158972 40.74099451 C 31.99040115 53.86553697 41.67779983 C 32.12844478 54.77491324 42.73911744 C 33.28891408 55.52255291 42.83045640 H 31.33795664 54.89103167 43.47815752 H 33.40068132 56.22978883 43.65401160 H 38.95298737 56.14809019 40.25917077 H 39.67215660 57.35422777 41.35703232 H 37.78041856 58.00955617 39.03322589 H 40.09420727 57.32796725 38.23386615 H 36.01759610 54.86923086 39.96982061 O 39.22461055 59.17607240 42.95020441 C 38.14280137 58.79050008 43.36506592 H 38.51250147 59.18405397 40.13007210 H 39.80530234 59.05920365 37.97760133 H 40.81237963 58.52025007 39.33466720 O 37.56315737 59.26028753 44.50731816 C 38.31581209 60.27461614 45.21939259 C 37.51742525 60.65758058 46.44665279 H 39.30252811 59.86452565 45.47745554 H 38.47888515 61.12884281 44.54675254 H 36.53534131 61.06222049 46.17055735 H 37.36293748 59.79283557 47.10451114 H 38.05763088 61.42713991 47.01389451 NAME = C13H18O4S2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H18O4S2/c1-10-4-5-12-8-18(14,15)6-3-7-19(16,17)9-13(10)11(12)2/h4-5H,3,6-9H2,1-2H3 # SMILES : Cc1ccc2c(c1CS(=O)(=O)CCCS(=O)(=O)C2)C # Smarts: Unknown # Reference code: OCUPOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.62547216 29.13056401 21.44916831 C 31.48097344 29.21130372 23.43951148 H 31.40576827 28.11488847 23.44840764 O 33.81174908 28.54162548 24.47004931 C 29.32329632 33.21509079 22.73514349 H 28.92715838 33.21169186 23.75573154 H 28.84883759 34.03337803 22.17675254 S 28.55947266 31.73744254 21.91657924 O 28.95424410 31.73689564 20.51597271 C 29.28122515 30.26537848 22.71719827 H 28.52532022 29.50137096 22.48870546 H 29.20850334 30.46621220 23.79408852 C 30.69609198 29.84532502 22.27586738 H 31.23944487 30.70191759 21.86824329 S 33.29000887 29.43926489 23.44896225 O 33.75977422 29.33929120 22.07444032 C 32.93291983 32.20767411 23.25832816 C 33.52677628 32.66384735 22.05822107 C 32.74831262 33.42171850 21.17904629 H 33.19623561 33.79515032 20.25802934 C 31.39745389 33.62966614 21.42206686 H 30.77419817 34.10199961 20.66322735 C 30.81402598 33.20803860 22.62159206 C 31.61988323 32.60012346 23.60793398 C 34.95437825 32.34955692 21.69596793 H 35.07635639 31.29148948 21.42827948 H 35.26989910 32.95494053 20.83842100 H 35.64557130 32.56254601 22.52445053 H 31.14453742 29.55606768 24.42541419 C 33.62063533 31.15660546 24.07343214 H 34.71652027 31.19222124 24.02574630 H 33.32400685 31.12299338 25.12635343 C 31.08338626 32.37601146 25.00388744 H 30.57626078 31.41256764 25.15793561 H 31.88716955 32.43157375 25.74717993 H 30.35969775 33.15633588 25.26692639 NAME = C15H15F3N2O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H15F3N2O2/c1-7-4-8(2)20(3)13-9(7)5-10-11(15(16,17)18)6-12(21)22-14(10)19-13/h5-8H,4H2,1-3H3/t7-,8+/m0/s1 # SMILES : C[C@@H]1C[C@H](C)c2c(N1C)nc1c(c2)c(cc(=O)o1)C(F)(F)F # Smarts: Unknown # Reference code: ODIBEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.91862913 19.62494774 27.00428582 F 37.00689739 19.51483480 26.21099056 F 35.98173901 20.85131817 27.59756599 F 34.82894965 19.63783499 26.18554048 H 37.64789460 17.57525054 27.39021168 C 31.52589215 20.23410378 30.16792911 C 36.77642626 16.48539274 29.03493413 C 36.80381536 17.56577422 28.07285416 C 35.82673356 18.51616309 28.03265655 C 33.65705231 19.39864044 29.03929609 C 32.65478562 19.24912217 29.97076590 C 32.71563732 18.09501601 30.81940404 C 34.69037203 17.41187352 29.87713137 C 34.72473167 18.47509314 28.94663121 C 30.27678106 19.43140771 30.53947518 C 30.47376594 18.58631536 31.79644733 C 31.97909534 16.84978167 32.78711327 C 31.27279603 21.16348550 28.98021772 C 29.28283409 17.63848603 31.98367869 H 31.78461172 20.86494794 31.04011808 H 33.63916004 20.25789443 28.37317740 H 30.51440718 19.26404981 32.67231769 H 29.42343873 20.10276510 30.71057263 H 31.60733172 17.23377334 33.74786421 H 30.41821570 21.82060673 29.18974037 H 30.00462577 18.77601921 29.69529016 H 33.05149035 16.65480349 32.85822006 H 32.13396701 21.81028036 28.76866311 H 29.31893100 17.09580229 32.93526594 H 31.47618636 15.89573214 32.57023056 H 31.04480155 20.59317005 28.06831497 H 29.24002852 16.90421949 31.16754349 N 33.73433665 17.21804527 30.76415743 N 31.74670325 17.84649909 31.75061160 O 35.67370137 16.47161318 29.91831884 O 37.59554637 15.60231899 29.15605498 NAME = C13H14O6:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H14O6/c1-6-8-5-19-13(16)10(8)11(15)7(12(6)18-3)4-9(14)17-2/h15H,4-5H2,1-3H3 # SMILES : COC(=O)Cc1c(OC)c(C)c2c(c1O)C(=O)OC2 # Smarts: Unknown # Reference code: ODIHEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.05306260 23.78761548 19.26987729 O 20.08822033 21.76784820 18.46189424 O 19.91491848 23.63513293 17.15224510 C 18.00044243 24.44966766 21.32012850 C 18.65509043 23.46346518 20.56680506 C 17.52599440 24.13752673 22.71029224 H 17.02195110 23.16257198 22.73829636 H 16.78686588 24.88758099 23.02476210 C 18.58393908 24.08263322 23.80448705 C 20.76771654 24.71587373 24.44182412 H 20.42893541 25.20818349 25.36185558 O 18.89188221 22.23780182 21.08797912 H 19.35129072 21.71430358 20.38961213 O 18.41936709 23.55519672 24.88289201 O 19.72546571 24.72589811 23.44491639 C 19.37159583 24.97213900 17.30239821 H 20.18597975 25.69089851 17.12582404 H 18.60651200 25.11717858 16.52418251 C 18.81715830 25.03158574 18.70034803 C 17.87531877 27.38650361 18.79463946 H 17.63901630 27.29296383 17.72616850 H 18.73297298 28.07241896 18.87566454 C 18.17093020 26.04323944 19.40169627 C 17.79015145 25.71345888 20.72645535 H 17.02167118 27.86219834 19.29056037 C 17.94931456 27.59280542 22.16605332 H 18.53812603 28.20504817 21.46533184 H 17.27533027 28.24132706 22.73551195 H 18.63518221 27.07196655 22.85002645 O 17.10902674 26.65836270 21.46963150 H 21.06272544 23.68607737 24.67661833 H 21.60264901 25.26264324 23.99497173 NAME = C9H16O5:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C9H16O5/c1-7(2)13-8(3)5-12-6(11)9(8,4-10)14-7/h6,10-11H,4-5H2,1-3H3/t6-,8-,9+/m0/s1 # SMILES : OC[C@@]12OC(O[C@@]2(C)CO[C@@H]1O)(C)C # Smarts: Unknown # Reference code: OFEVOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.85984005 20.36253063 31.98469348 C 24.16111456 20.93853186 34.22846235 O 24.87830763 20.99646376 28.43152464 C 23.03214355 20.32948189 30.44719964 O 23.13046021 18.90944441 30.46081048 H 24.49679119 19.97315443 34.62676919 H 24.23885107 21.69071156 35.02337038 H 23.11229663 20.85551064 33.92052461 H 22.28422285 20.67860829 31.18275912 H 22.69915191 20.61669077 29.44343202 H 23.57700849 18.68672076 31.29654144 C 24.39625391 22.50467930 31.08249140 O 24.49123293 22.56720315 32.51173127 C 23.17860198 23.31701168 30.66809634 H 25.43023724 23.57203063 29.46465265 H 23.34240869 24.37525744 30.91205445 H 22.28109383 22.98419117 31.20151253 H 23.00785543 23.23726109 29.58734561 H 25.58037675 20.91292206 27.76735173 C 25.01520790 21.34381155 33.03305921 C 26.49883753 21.46577475 33.38105195 O 26.43009105 21.81637176 30.00254488 C 25.47681770 20.80906987 29.70423339 H 26.86566313 20.51813580 33.79583862 H 26.64699163 22.25577485 34.12797455 H 27.08397252 21.69633827 32.48411999 H 26.00080477 19.84624372 29.77342987 C 25.68332496 22.99024139 30.36509769 H 26.30488337 23.60281557 31.02827304 NAME = C14H16N2O2(3):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16N2O2/c1-9(17)16-12-7-10-5-3-4-6-11(10)13(16)8-15(2)14(12)18/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m0/s1 # SMILES : O=C1N(C)C[C@@H]2N([C@H]1Cc1c2cccc1)C(=O)C # Smarts: Unknown # Reference code: OFUGIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.35604741 23.00357759 29.00782395 O 25.91746061 26.15037934 25.85592614 H 25.65148728 25.24780087 27.92440104 C 26.07223104 25.89171658 31.92676183 C 25.88873293 25.42641108 30.62743253 H 25.27636027 25.78360038 32.66321463 H 24.94370302 24.95603905 30.34840142 O 30.51635211 23.70783730 28.12457402 N 28.29880410 23.14759462 28.25756960 C 26.88298554 23.50317702 28.18023236 C 29.32849749 24.02310884 28.05253552 C 28.59750239 21.74757215 28.50897215 H 28.13757912 21.11119173 27.73761648 H 28.20871548 21.44243118 29.49186603 H 29.68338239 21.61903722 28.49051566 N 27.58239183 25.63630912 27.31603571 C 28.96360153 25.48801823 27.74410046 C 29.20268684 26.36383591 28.98510547 C 26.66901603 25.01940493 28.26563840 C 27.11705138 26.16220796 26.13444989 C 28.14940288 26.76149231 25.19639392 H 29.64378595 25.78692263 26.94172483 H 29.24004584 27.41754760 28.66422310 H 30.18439959 26.12390904 29.41614364 H 28.76870906 27.52267035 25.69000940 H 27.60970487 27.22334678 24.36573505 H 28.82164814 25.99101055 24.79313353 C 28.10823248 26.18344203 30.01139781 C 28.28299466 26.64595233 31.32214100 C 27.27853709 26.50340521 32.27570180 C 26.89572189 25.56518892 29.66495824 H 29.22670745 27.12141066 31.59525603 H 27.43497820 26.86926631 33.29028823 NAME = C21H20I2O:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C21H20I2O/c22-18-14-8-7-13-17(18)21(24)20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2/t17-,18-/m0/s1 # SMILES : I[C@H]1CCCC[C@@H]1C(=O)C(=C(c1ccccc1)c1ccccc1)I # Smarts: Unknown # Reference code: IPIBOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 127, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.40863810 26.48175195 23.88943120 H 18.67703029 25.91554649 23.29471900 H 19.99703586 25.73835214 24.45246052 H 25.49763036 34.45676098 20.75203480 C 24.71036733 32.51451950 21.27378722 H 25.26216954 31.99122738 20.49303258 I 24.62957856 30.29807956 25.24539979 I 18.45919269 29.49524190 27.06624415 O 21.93757438 29.45962050 26.76732272 C 19.63916531 28.24674137 25.68509498 H 20.21690173 27.63690079 26.38993699 C 18.66492836 27.40164736 24.86889743 H 17.98996395 28.06557175 24.30549025 C 20.33776219 27.28919646 22.98380580 H 20.89875640 26.62404726 22.31073740 H 19.73965350 27.95616978 22.34048759 C 21.31790823 28.12236781 23.80921693 H 21.99216612 27.45638926 24.37225959 H 21.95484973 28.73409488 23.15587455 C 20.58726368 29.06602055 24.81401360 H 20.01907733 29.79977213 24.22517916 C 21.69110759 29.77113798 25.61484170 C 22.58801387 30.70693196 24.84528001 C 22.21150172 31.71024120 24.01001696 C 23.14990753 32.45616666 23.13209588 C 23.26443791 33.84900456 23.25028171 H 22.68621831 34.36944841 24.01377780 C 24.11630456 34.56224860 22.40886404 H 24.21061632 35.64189417 22.52401822 C 24.83921543 33.89758466 21.41653892 C 23.87775401 31.79692555 22.13014523 H 23.78231799 30.71669213 22.02164728 C 20.80272604 32.17088562 23.95096320 C 20.07351412 32.42791385 25.12272277 H 20.54906776 32.28678016 26.09255483 C 18.75292878 32.86978582 25.05065776 H 18.19877417 33.05529089 25.96974556 C 18.14429309 33.06376437 23.81184035 H 17.11106146 33.40580059 23.75758229 C 18.86681244 32.82520469 22.63789080 H 18.39678606 32.97894109 21.66653860 C 20.18828876 32.39665751 22.70481798 H 20.75480438 32.22116909 21.79048954 NAME = C12H17NO4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H17NO4/c1-16-10-4-2-9(3-5-10)11-13-12(6-14,7-15)8-17-11/h2-5,11,13-15H,6-8H2,1H3/t11-/m0/s1 # SMILES : OCC1(CO)CO[C@H](N1)c1ccc(cc1)OC # Smarts: Unknown # Reference code: OHELIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.25882241 15.00907445 27.71622025 H 11.53130994 16.25337850 26.47525632 O 12.60021665 14.57012855 26.15892339 H 13.06407088 13.87882041 26.65869528 C 12.39598071 17.24538353 28.85588277 H 11.86897834 17.95639682 28.19568963 O 11.49040629 16.60682898 29.76601620 H 11.11773269 17.28322973 30.34940254 C 20.56043375 16.98280160 23.79119164 H 21.17247904 16.71762495 22.92351979 H 20.22062186 18.02606494 23.69113169 N 14.13014689 16.79428126 27.18627530 H 14.05546627 16.43815727 26.23030832 C 15.40035846 16.31979995 27.73629051 H 15.69652424 16.98419015 28.57175318 O 15.13053626 15.00706985 28.28608192 C 13.84805076 15.14045944 28.88871166 H 13.93064270 15.51678742 29.92432283 H 13.38098741 14.14674201 28.93157349 C 13.06907531 16.16852629 28.00005559 H 13.18123992 17.80437631 29.39462721 O 19.46553313 16.07278304 23.78503574 H 21.16522638 16.88271124 24.70667989 C 16.50336260 16.25576254 26.72042423 C 16.47269355 15.30764978 25.68557780 H 15.65725913 14.58559339 25.64187528 C 17.47268998 15.27166639 24.72530226 H 17.45830636 14.53629006 23.92178577 C 18.53300932 16.19064120 24.77668731 C 18.57826558 17.14007694 25.80462964 H 19.39020633 17.86076832 25.87074492 C 17.56358546 17.15846166 26.76508379 H 17.60348635 17.89901537 27.56546362 NAME = C14H7F6N5O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H7F6N5O/c15-13(16,17)9-3-5-22-24(9)11-2-1-8(7-21-11)12(26)25-10(4-6-23-25)14(18,19)20/h1-7H # SMILES : O=C(n1nccc1C(F)(F)F)c1ccc(nc1)n1nccc1C(F)(F)F # Smarts: Unknown # Reference code: OHINID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 110, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 26.20079660 26.66827214 30.89213394 F 25.09338916 28.40187536 30.13659626 F 25.80136542 26.87460214 28.75400116 N 29.35317868 29.41393137 30.04410599 C 28.08601472 28.41228989 28.44743605 H 27.75866153 28.02832710 27.48947790 C 29.26849840 29.12584371 28.75235368 H 30.06000692 29.44250291 28.08035178 N 28.22241173 28.89653767 30.60230863 C 27.42592361 28.28498446 29.64903628 N 29.68195267 30.56344014 34.93269991 C 30.92049018 30.10720672 34.77320222 C 29.06867496 29.46183217 32.87993311 C 28.77700237 30.23580136 34.01368898 H 27.76359750 30.60924960 34.16891545 C 27.92945992 29.12931087 31.99286281 C 31.33235584 29.31155517 33.69420612 H 32.35870100 28.96342770 33.63111169 C 31.69595764 31.21069196 36.93640845 C 30.45562782 31.87598012 37.47244980 C 30.38584504 28.99760497 32.73271910 H 30.66582855 28.38848471 31.87738799 C 32.93347776 31.24126400 37.54765020 N 31.85201613 30.46393066 35.77949121 N 33.13146945 30.02819140 35.64379830 F 29.96690300 32.83823821 36.65702146 F 29.45854003 31.00640047 37.75331695 F 30.77750563 32.49047820 38.64795271 O 26.78256236 29.04886760 32.38042926 H 33.17605441 31.73909522 38.47746507 C 33.78070281 30.49425969 36.70359029 H 34.83692356 30.27558364 36.82258660 NAME = C17H16O4(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16O4/c1-20-16-10-4-12(11-17(16)21-2)3-9-15(19)13-5-7-14(18)8-6-13/h3-11,18H,1-2H3/b9-3+ # SMILES : COc1cc(/C=C/C(=O)c2ccc(cc2)O)ccc1OC # Smarts: Unknown # Reference code: OJIGAP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 57.54348056 50.44447080 36.59437368 O 57.76283947 55.43865230 45.52955012 O 60.26773122 53.22636376 38.65260161 O 58.31201288 51.66492483 38.00394615 C 59.90734699 56.44371045 45.54769851 C 58.82886456 55.61105992 44.92825978 C 59.06773901 55.02627555 43.59322474 H 59.98544735 55.28501901 43.06612584 C 58.15265592 54.20425265 43.02766412 H 57.26017848 54.00181923 43.62796337 C 58.20441491 53.55889278 41.73137195 C 59.27114551 53.74235647 40.81968876 H 60.09373813 54.40003441 41.09032621 C 59.28596438 53.10517571 39.58862662 C 58.20880796 52.24447264 39.22638353 C 57.15382051 52.06124598 40.12046801 H 56.32334779 51.40924589 39.85927288 C 57.15344691 52.71160442 41.35483212 H 56.32145643 52.55795032 42.04194606 C 57.26129161 50.79427343 37.59188109 H 56.29795460 51.32477524 37.53474385 C 59.58031208 57.20609842 46.68382383 H 58.55456844 57.15813198 47.04770500 C 60.52357740 57.99272099 47.32531648 H 60.26595819 58.58935891 48.19954579 C 62.19265314 57.26376772 45.72373819 H 63.22122673 57.27786745 45.35636052 C 61.23083162 56.48858112 45.08217360 H 61.53593959 55.89636264 44.22086592 C 61.36644868 54.07672315 38.96099633 H 61.04044196 55.11714948 39.12031926 H 62.02747047 54.03300192 38.09004224 H 61.91220102 53.72519894 39.85148241 O 62.73565449 58.81070442 47.51287194 H 63.60179571 58.73836753 47.08038899 C 61.84017540 58.02357170 46.84519811 NAME = C7H8Br4:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H8Br4/c8-4-2-1-3(6(4)10)7(11)5(2)9/h2-7H,1H2/t2-,3+,4-,5-,6-,7+/m1/s1 # SMILES : Br[C@@H]1[C@H](Br)[C@@H]2C[C@H]1[C@H]([C@@H]2Br)Br # Smarts: Unknown # Reference code: BAVJUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 155, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 18.30628045 21.58711130 24.66629843 C 19.83567123 22.26494461 27.06651053 C 19.83888543 22.10850767 28.60693889 C 19.55214421 19.89527001 26.69891498 C 18.80646495 21.24189992 26.54731773 H 18.83049560 22.05613463 29.02986529 H 19.95919054 20.05339653 29.38748403 H 19.75523663 19.43456240 25.72895477 H 17.85083545 21.27029567 27.07734145 H 19.64584264 23.28918644 26.73687396 Br 22.24720396 20.79770470 29.88070812 C 20.58677513 20.75447886 28.83112186 C 20.87565953 20.28217991 27.39390679 C 21.17308635 21.61269773 26.66968568 H 22.04694913 22.13061398 27.08279957 H 21.29434196 21.50680281 25.58506330 H 21.63197645 19.49444265 27.33767611 Br 20.58583966 23.71325166 29.46112138 NAME = C11H9IN2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H9IN2/c12-7-8-5-6-11-13-9-3-1-2-4-10(9)14(8)11/h1-4,7H,5-6H2/b8-7+ # SMILES : I/C=C/1\CCc2n1c1ccccc1n2 # Smarts: Unknown # Reference code: ISUVOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 48.91942004 33.80084314 25.50717838 C 47.79239132 37.03290395 26.88865367 H 46.76214785 37.41206832 26.85747182 H 48.43684604 37.90405939 27.06752393 C 48.17648967 36.28262827 25.58527894 H 49.02972420 36.74553088 25.07226623 H 47.35002528 36.24909925 24.86323997 C 48.52191586 34.91202741 26.06331060 C 49.04757557 32.91304714 26.57717571 C 49.44411219 31.57420197 26.56712099 H 49.70507395 31.08785681 25.62823330 I 47.08187423 38.03847944 30.12920238 C 47.72241929 36.21704808 29.33713237 H 47.85611270 35.44363957 30.08497269 C 47.94309137 36.03505564 28.02615231 C 48.70779402 33.54094186 27.81190388 C 48.75566039 32.86355198 29.02957446 H 48.49764533 33.33932113 29.97322235 C 49.15486298 31.52710060 28.99180395 H 49.20508471 30.96282858 29.92235688 C 49.49275698 30.89439656 27.78290897 H 49.79911112 29.84883331 27.80029280 NAME = C17H16FNO:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H16FNO/c18-17(13-7-3-1-4-8-13,14-9-5-2-6-10-14)15-11-12-16(20)19-15/h1-10,15H,11-12H2,(H,19,20)/t15-/m0/s1 # SMILES : FC(c1ccccc1)(c1ccccc1)[C@@H]1CCC(=O)N1 # Smarts: Unknown # Reference code: OMANOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.73160292 45.84988137 42.85612550 C 45.00594227 46.56297050 44.18672215 H 43.69506261 45.51449301 42.73773669 C 45.07303353 46.87534936 41.77626712 H 44.07445955 46.95036896 44.61859536 F 47.76109939 46.29208783 43.45726326 C 48.82137601 46.49181770 45.95913291 H 45.38101019 44.97711026 42.70419379 H 45.47136094 45.91565457 44.93714157 H 49.40476101 46.00840138 45.17760587 C 49.15464151 46.30023090 47.29817924 C 48.40928077 46.91652841 48.30518306 H 50.00325368 45.66668591 47.55610264 H 48.67074919 46.76743760 49.35252012 N 45.65951090 47.94458409 42.41351869 C 45.92561382 47.76198850 43.82453832 C 47.43561111 47.50475072 44.12177999 C 48.29533038 48.60815469 43.51323565 C 48.87098346 48.43634546 42.24788916 C 49.60604397 49.46844133 41.66190073 C 49.76979753 50.68342698 42.32712272 C 49.19781339 50.85981397 43.58828357 C 48.46850928 49.82867543 44.17889777 C 47.73285509 47.29876009 45.60126505 C 46.98910485 47.91219408 46.61801914 H 46.08964249 48.68423487 41.86804015 H 45.64000026 48.66758061 44.37891656 H 48.74367664 47.49023098 41.72600955 H 50.05072765 49.31866811 40.67812460 H 50.34404090 51.48783200 41.86804451 H 49.32667255 51.80190848 44.12105548 H 48.04584955 49.97180748 45.17321964 H 46.13425029 48.54312790 46.37818907 C 47.32616925 47.72294866 47.95969407 H 46.73346854 48.20707111 48.73573052 NAME = C2H5F3OSi:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C2H5F3OSi/c1-6-2-7(3,4)5/h2H2,1H3 # SMILES : COC[Si](F)(F)F # Smarts: Unknown # Reference code: BAZGUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.95548147 25.70232767 28.54923704 F 27.64646135 26.10652565 26.76167130 H 25.60070781 27.70169131 28.51428273 H 23.25918734 26.92872936 28.52677520 F 28.07232142 24.86476268 28.97260068 F 28.60938301 27.37655203 28.78456406 C 25.87117982 26.71386569 28.94019064 H 25.89586604 26.84405137 30.04147283 C 23.62661120 25.98530592 28.96846745 H 23.00025732 25.15584306 28.62255167 H 23.56030846 26.05844794 30.06863290 NAME = C14H13F3O5:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H13F3O5/c1-8(12(18)19-2)11-7-20-13(22-21-11)9-3-5-10(6-4-9)14(15,16)17/h3-6,11,13H,1,7H2,2H3/t11-,13+/m1/s1 # SMILES : COC(=O)C(=C)[C@H]1CO[C@@H](OO1)c1ccc(cc1)C(F)(F)F # Smarts: Unknown # Reference code: OMEHEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 20.42696085 27.56954979 25.04707368 F 22.02732661 27.73566739 23.56555091 C 21.71849296 27.22897571 24.78667102 C 22.65652209 27.70806208 25.86532739 C 23.14934008 27.98216795 28.21399220 C 22.28129160 27.57429429 27.20642922 H 22.86379022 27.89103995 29.25997281 H 21.30836348 27.15549464 27.45959780 O 26.06161516 27.75706014 29.32782605 O 27.10993317 28.16172044 30.28446715 O 24.64683484 29.46673665 30.07207849 C 23.90138932 28.24712699 25.53377734 C 24.76620648 28.65554699 26.54640213 C 24.39508459 28.52838061 27.88699646 C 25.35424681 28.94644996 28.96834834 H 26.19274987 30.62917387 30.85392857 H 26.09288874 29.68793552 28.60693446 H 24.18857702 28.35345692 24.48962077 H 25.73817168 29.07849785 26.29136966 O 25.81249450 28.68964597 34.21877919 O 27.95266485 29.14334205 34.81922383 C 26.42345430 28.57243796 31.47997792 C 25.54090697 29.78306700 31.14069615 C 27.47383190 28.89963787 32.50787282 C 26.97571475 28.89296817 33.91486911 C 27.51927012 29.15663056 36.19408908 C 28.74504516 29.18766238 32.19084693 H 25.79062499 27.74523762 31.83797620 H 24.91930639 30.06729812 31.99668192 H 28.41844603 29.36857784 36.77862670 H 26.76224544 29.93448174 36.35295844 H 29.07765691 29.18566877 31.15446929 H 27.09609083 28.18427404 36.47447424 H 29.47352376 29.41520792 32.96565996 NAME = C16H7F12OP:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H7F12OP/c17-13(18,19)7-1-3-9(15(23,24)25)11(5-7)30(29)12-6-8(14(20,21)22)2-4-10(12)16(26,27)28/h1-6,30H # SMILES : FC(c1ccc(cc1P(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)C(F)(F)F)(F)F # Smarts: Unknown # Reference code: ONAHER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 64.30390452 49.00587984 45.73780511 F 63.25371367 44.18561226 47.20079013 F 62.31168365 48.67847013 47.92968623 F 62.13163615 46.69934465 48.84298889 F 60.34863067 47.89674834 48.45805956 F 61.10647881 43.54065560 42.98081781 F 61.72682642 45.31500333 41.86556982 F 59.61470758 45.00486197 42.34294148 C 62.50879711 46.81942907 45.67166544 C 61.43289839 46.91304137 46.57986373 C 60.19753227 46.35138067 46.25169424 C 60.00422259 45.70158654 45.03614531 C 61.05867852 45.61328817 44.13022942 C 62.29645470 46.16870976 44.45099776 C 61.55884141 47.55706378 47.94898317 C 60.87650689 44.87425735 42.82501255 H 59.37352738 46.42733445 46.95741028 H 59.03322204 45.27311482 44.79457449 H 63.11331223 46.09199772 43.73427347 F 64.82882383 44.51301792 45.71846548 F 65.19354545 43.21930645 47.43374523 F 67.70730911 49.23240936 49.87390292 C 64.93806913 46.89533217 47.41637554 C 65.08646442 45.56164010 47.85246177 C 65.67156790 45.30062919 49.09257718 C 66.11646810 46.33992081 49.90628523 C 65.98109076 47.65670768 49.47475326 C 65.39793238 47.92914047 48.23651515 C 64.59376707 44.37194154 47.05348250 C 66.49412266 48.80111412 50.31853361 H 64.85514789 46.79708685 44.83255518 H 65.78171224 44.27128386 49.42624562 H 65.27875502 48.95447191 47.88543571 F 66.65120860 48.44472265 51.61881375 H 66.56537028 46.12112718 50.87304636 F 65.65722050 49.86604867 50.28694346 NAME = C17H13F2NO2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H13F2NO2/c18-14(15(19)11-6-2-1-3-7-11)10-20-16(21)12-8-4-5-9-13(12)17(20)22/h1-9,14-15H,10H2/t14-,15-/m1/s1 # SMILES : F[C@@H]([C@@H](c1ccccc1)F)CN1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: ONEMAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.12991188 51.76166335 40.06837083 C 48.53975049 52.54732172 39.07923723 H 49.13917864 52.89436205 38.23771661 C 47.18967047 52.89373411 39.16537119 H 46.73251696 53.50898959 38.39058207 C 46.42585734 52.44408286 40.24330565 H 45.36946535 52.70282884 40.31295505 C 47.01211880 51.64877369 41.22805506 H 46.40949443 51.28747690 42.06368358 C 48.36671472 51.30762695 41.14952556 C 48.98855139 50.48810026 42.25062704 H 48.21620980 49.85892017 42.72519755 C 49.62223860 51.33438181 43.35808269 H 48.82028005 51.92538497 43.82816838 H 49.64315762 49.70970576 44.77503184 F 49.96177805 49.61427308 41.72830958 F 50.54408627 52.24146731 42.81870458 O 53.10331079 51.18326514 45.05545217 N 50.81639480 51.26200546 45.52232729 H 50.18299822 51.49336867 40.00454171 C 50.33652501 50.47788796 44.40375374 H 51.20684105 49.98852890 43.95030600 C 52.17872067 51.56144501 45.74634666 C 52.19982060 52.38891031 46.98726591 C 53.26953739 52.96266479 47.65894088 H 54.28817334 52.84579639 47.29104334 C 52.98540013 53.69331933 48.81981019 C 51.67111776 53.83424273 49.28226182 C 50.59737751 53.24953026 48.59874705 H 49.57148203 53.35208224 48.95049210 C 50.88803630 52.52983690 47.44861255 C 49.98207148 51.80214826 46.51518873 H 51.48318030 54.40871740 50.18899311 H 53.79900213 54.16064067 49.37402566 NAME = C13H17NO3(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H17NO3/c1-12(2)7-10(15)13(8-12)9(3-5-14)4-6-17-11(13)16/h9H,3-4,6-8H2,1-2H3/t9-,13-/m0/s1 # SMILES : N#CC[C@H]1CCOC(=O)[C@]21CC(CC2=O)(C)C # Smarts: Unknown # Reference code: OPATEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.88278305 39.68309124 19.72341006 C 27.15052419 38.92348807 21.99211430 C 27.23954619 37.52426064 22.64619724 H 28.00671886 36.96985557 22.07999601 C 25.89923384 36.81367915 22.48143250 H 25.92126816 35.81933906 22.95094172 H 25.09498999 37.38522016 22.97087305 C 25.61378324 36.63125964 21.00552982 H 26.29197388 35.87995451 20.57211761 H 24.58251681 36.30905714 20.82051217 C 26.62749009 38.83401052 20.54967305 C 26.29703765 39.97478909 22.75349015 H 25.30326713 40.10390349 22.30620775 C 27.07245239 41.33603053 22.78317905 C 28.54508557 40.94454957 22.53827328 C 28.57298875 39.55774641 21.92971987 C 26.57349885 42.28054385 21.67569553 H 25.50750246 42.51125404 21.81450622 H 26.70081262 41.83998585 20.67998451 H 27.12655427 43.23024438 21.70592503 H 26.12488006 39.63380357 23.78393574 C 27.73102169 37.57329052 24.11176554 H 27.01832332 38.10609352 24.75916359 C 26.88818645 42.01050693 24.14915848 H 27.43844931 42.96063006 24.19848038 H 27.25009705 41.36941464 24.96687402 H 25.82803855 42.23264707 24.33902775 O 29.55039693 38.96763371 21.52726296 H 29.09630136 41.64762203 21.90009642 N 28.04587248 35.15749800 25.07201692 H 29.11226506 40.87982632 23.48313989 H 28.68985317 38.10950889 24.17576783 C 27.91880886 36.23688494 24.66064804 NAME = C21H18N2O5:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H18N2O5/c1-12-5-3-6-14-18(12)23-20(26)15-11-13(28-2)8-9-16(15)22(21(23)27)10-4-7-17(24)19(14)25/h3,5-6,8-9,11H,4,7,10H2,1-2H3 # SMILES : COc1ccc2c(c1)c(=O)n1c(=O)n2CCCC(=O)C(=O)c2c1c(C)ccc2 # Smarts: Unknown # Reference code: IWIGUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.00475485 31.62822090 28.21685536 H 28.34649707 30.85994950 27.79547019 H 28.53522806 32.01979558 29.13027071 H 29.88216706 35.53810725 24.58832449 H 27.99992081 33.91995175 24.26332048 C 29.67642111 34.75791243 25.31947815 C 28.64053171 33.85274167 25.14216488 C 28.43213671 32.84505475 26.08276341 C 29.23514415 32.73155283 27.22375611 H 29.94809242 31.14816550 28.50863429 O 29.32029114 34.40271726 29.86073911 C 30.50250174 34.10049089 29.79597416 C 31.45868248 34.21342031 30.90439134 C 30.98629998 34.62380647 32.15009004 H 29.91850790 34.79445939 32.27532092 O 31.31195762 35.23540140 34.38834032 C 31.86831971 34.83949517 33.20636460 C 33.24344526 34.65200420 32.99110997 H 33.96287229 34.82390624 33.78873494 C 33.71642895 34.24120199 31.74809652 H 34.78797958 34.10783036 31.62366055 C 32.83476437 33.99989355 30.68567659 N 33.27779532 33.54550035 29.43828576 C 34.67211209 33.73591514 29.01275859 H 34.84199618 33.03646384 28.18786383 H 35.34559143 33.45125597 29.82848114 C 34.92290527 35.18604976 28.56657614 H 34.72704639 35.87608035 29.40045038 H 35.99032232 35.28153154 28.31937425 C 34.08956434 35.61578978 27.34781429 H 34.48731975 36.56463455 26.95204803 H 34.16587493 34.88598599 26.53085363 O 32.22834380 36.47392544 28.64776929 C 32.61790503 35.89951026 27.64532088 O 31.85144137 36.42793445 25.54380233 C 30.50255614 34.68748671 26.45191013 C 31.63416788 35.66336213 26.48062160 C 30.25561798 33.67484982 27.40341536 N 31.06309704 33.61256528 28.59489632 O 32.76338403 32.68864599 27.36714272 C 32.39953700 33.21777474 28.41143094 C 32.18556737 35.48863511 35.48388401 H 32.74527816 34.58493564 35.77441173 H 31.54018269 35.79392985 36.31303687 H 32.89394209 36.30181729 35.25792000 NAME = C14H18O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H18O2/c1-9-4-6-13(2)12(15)10-5-7-16-11(10)8-14(9,13)3/h5,7,9H,4,6,8H2,1-3H3/t9-,13+,14+/m1/s1 # SMILES : C[C@@H]1CC[C@@]2([C@@]1(C)Cc1occc1C2=O)C # Smarts: Unknown # Reference code: OPELAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.33734705 23.47823304 29.29336898 H 29.02570074 21.80569325 30.55351726 C 28.26219936 24.76714426 27.87565175 H 27.61057488 24.90509659 27.02232018 C 28.90904795 25.61319323 28.71680070 H 28.94943022 23.63549930 32.49641953 H 28.90118740 26.69641604 28.69485942 C 32.35723440 22.80467981 29.98837795 C 31.06464977 22.53541715 30.82157392 C 29.82839533 22.24487238 29.93490936 C 31.24925711 21.32288397 31.75028640 C 32.98455268 21.61086074 29.27363306 H 30.06869727 21.48281121 29.17706807 H 32.13694268 21.41098139 32.38934683 H 31.35824143 20.40203394 31.16137383 H 30.37820918 21.18530637 32.40358359 H 34.01744054 22.78136294 31.41134869 H 33.83847463 21.93970455 28.66538094 H 33.36067793 20.85846743 29.98073616 H 32.27870473 21.11285691 28.59286577 H 30.27168078 23.10351913 33.56328932 C 30.50326892 25.08815397 30.75913335 C 30.96242403 23.88041028 31.63680530 C 29.61107873 24.77388715 29.65009206 O 30.83689829 26.23631514 31.03150565 C 32.42000760 24.12867289 32.08215664 C 33.31221601 23.50827146 30.98224191 C 29.97755539 23.85491003 32.81958498 H 32.07839078 23.53992786 29.21503907 H 32.58714437 25.20348847 32.21669776 H 32.59888742 23.64928821 33.05430483 H 33.91986932 24.26451997 30.46892025 H 29.96807920 24.83337197 33.31692716 NAME = C14H11ClO2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H11ClO2/c15-13-7-5-11(6-8-13)10-17-14-4-2-1-3-12(14)9-16/h1-9H,10H2 # SMILES : O=Cc1ccccc1OCc1ccc(cc1)Cl # Smarts: Unknown # Reference code: MEQLIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.75376426 27.39414348 38.57985977 C 42.02874159 28.63500070 38.94697831 O 42.38101802 27.24000995 43.64520159 O 40.37131799 24.00975526 44.94001041 C 42.54883622 26.94503368 44.96377585 C 43.35532875 27.68998568 45.83647172 H 43.89906684 28.56395025 45.48593351 C 43.46460602 27.30820525 47.17378568 H 44.09542042 27.89741178 47.83991955 C 42.78223584 26.19139522 47.66374373 H 42.87624191 25.90408200 48.70992063 C 41.98392212 25.45488257 46.79771336 H 41.43356719 24.57661607 47.13623371 C 41.85147324 25.81021076 45.44835042 C 40.98945912 24.99515421 44.56415839 H 40.92831864 25.33235000 43.50641515 C 43.06851200 28.38678357 43.10439807 H 44.15526860 28.25848550 43.23626460 H 42.75436724 29.29242377 43.64851927 C 42.71599584 28.48909442 41.64950519 C 43.48683824 27.83468557 40.68209904 H 44.36284085 27.26050563 40.98677784 C 43.15215819 27.90182783 39.33130288 C 41.24316698 29.29619315 39.89206319 C 41.59401893 29.21738541 41.23805951 H 40.37151516 29.86452300 39.57335831 H 40.98110155 29.73080330 41.98011529 NAME = C10H18Cl2N3O2P:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C10H18Cl2N3O2P/c11-9(12)10(16)13-18(17,14-5-1-2-6-14)15-7-3-4-8-15/h9H,1-8H2,(H,13,16,17) # SMILES : ClC(C(=O)NP(=O)(N1CCCC1)N1CCCC1)Cl # Smarts: Unknown # Reference code: ORISOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.90849851 35.90027446 33.47111452 P 36.38461275 33.54823525 32.72016223 Cl 38.84569989 30.75830826 36.01397782 N 37.42983030 33.71880710 31.44212228 O 35.76806793 32.05614219 35.44886114 N 37.05951673 32.17490323 33.54049386 H 37.72133885 31.62041923 33.00041617 N 36.67787959 34.76561409 33.78987801 C 36.62238632 31.60776951 34.70368996 C 37.62844574 34.78358423 34.92068938 H 37.24471747 34.17602501 35.75545620 H 38.61164492 34.38517679 34.63462705 C 37.34913004 30.31205418 35.13056530 H 36.70908941 29.77285564 35.83173904 C 35.98089791 36.05929178 33.63801228 H 36.37953993 36.62502312 32.77611206 C 38.78482924 34.28606132 31.52535419 H 38.77495421 35.25014534 32.05263939 H 39.47913632 33.61705681 32.06912846 C 39.20370584 34.41904953 30.05723846 H 40.29313360 34.41137541 29.93068130 H 38.82156626 35.36427640 29.64471299 C 37.69160332 36.26618070 35.30527831 H 38.44836942 36.78507611 34.69741728 C 37.14220571 33.17718137 30.09495183 H 36.39542205 33.80380810 29.58309829 H 36.73095006 32.15996034 30.14932089 C 38.50314294 33.22803981 29.39029624 H 38.40473382 33.33580024 28.30333499 H 39.06683615 32.30305573 29.58426610 Cl 37.71294347 29.19987886 33.76983962 H 37.95527194 36.40618113 36.36063701 C 36.28978016 36.77950453 34.95345480 H 35.56894828 36.47369406 35.72517024 H 36.23791972 37.87037240 34.85309591 NAME = C15H18O2(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H18O2/c1-10-7-8-13-12(9-10)11-5-3-4-6-14(11)17-15(13,2)16/h3-7,12-13,16H,8-9H2,1-2H3/t12-,13+,15-/m1/s1 # SMILES : CC1=CC[C@H]2[C@H](C1)c1ccccc1O[C@@]2(C)O # Smarts: Unknown # Reference code: OVIQUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.23618822 35.67967296 36.06697302 H 19.05359983 36.59881269 35.48809864 C 18.17458593 34.67296551 35.72758273 H 17.92181662 34.56487886 34.66911731 C 17.52170654 33.92622293 36.63018620 C 17.84866118 34.00322840 38.10121447 H 17.02787285 34.51123354 38.63993360 H 17.86836107 32.97917563 38.50711171 C 16.43299889 32.96675596 36.24388479 H 16.22921578 32.99547335 35.16626100 H 16.69772888 31.93256993 36.51635401 H 15.49548777 33.19733051 36.77498279 C 19.99120209 36.20442145 40.26739363 C 20.18387539 36.50174188 41.62096262 H 20.63940951 37.45629289 41.88279159 C 19.80314787 35.58692191 42.59641795 C 19.23248289 34.36826299 42.22143237 H 18.93845511 33.64027930 42.97669418 C 19.03673416 34.08954197 40.87058393 H 18.58570516 33.13816932 40.58719120 C 19.39916791 34.99613523 39.86459962 C 19.18140877 34.70951853 38.39460420 H 19.99569563 34.04680931 38.05093017 C 19.27119300 36.00055686 37.56568890 C 20.50021538 36.81762319 37.98789910 O 20.40015466 37.17595342 39.38348552 O 21.63889617 35.99244727 37.78885002 H 22.41808291 36.49987656 38.06885711 H 20.22625452 35.31466748 35.74307771 H 19.95742291 35.82365332 43.64908466 C 20.64402355 38.15555920 37.27234688 H 20.86887053 38.00104422 36.21169003 H 19.72588917 38.74884722 37.36392540 H 21.46348786 38.72781868 37.72835147 NAME = C12H17NO2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H17NO2/c14-9-11-7-13(8-12(11)15)6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2/t11-,12+/m1/s1 # SMILES : OC[C@H]1CN(C[C@@H]1O)Cc1ccccc1 # Smarts: Unknown # Reference code: OXESOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.11520019 54.13570474 50.78122348 H 47.32819108 53.64280361 51.39720601 C 47.67951369 53.96901018 48.37123382 H 46.72698048 53.79178795 47.85280972 C 48.26210103 52.68299772 48.97420554 H 47.44321119 51.98521762 49.25328024 C 48.37759944 50.03177189 51.10574109 C 47.48905596 49.16733072 51.74609659 H 47.19392096 48.23576033 51.26265661 C 46.98475816 49.49103088 53.00713412 H 46.29240238 48.81617107 53.51023783 C 47.38031490 50.67897379 53.62446301 H 46.99965619 50.93356204 54.61384816 C 48.26927129 51.53955008 52.97916062 H 48.58363141 52.46149129 53.47230462 C 48.65370982 54.60443384 47.38396702 H 48.74938384 56.28403323 46.37225597 O 48.07760198 55.81920975 46.89183216 H 48.67735093 54.80497322 51.44845287 O 46.03314307 55.12288630 49.87832958 H 45.63239415 54.29200516 50.18235822 C 47.41311005 54.87151387 49.61723753 H 47.84017738 55.86723027 49.44823652 N 49.00426708 53.18526591 50.12892582 H 48.93652679 52.13979340 48.29383610 C 49.68319899 52.20590198 50.97847238 H 50.38550539 51.64926218 50.33887724 H 50.28672177 52.76744062 51.70815955 C 48.77726743 51.23232890 51.70922400 H 48.77697778 49.76695049 50.12474305 H 49.61715116 54.79613072 47.88958361 NAME = C14H20O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H20O3/c1-12(2)14-10-8(7-16-14)5-4-6-9(10)13(14,3)11(15)17-12/h8-10H,4-7H2,1-3H3/t8-,9-,10+,13-,14-/m1/s1 # SMILES : O=C1OC([C@@]23[C@]1(C)[C@@H]1CCC[C@@H]([C@H]21)CO3)(C)C # Smarts: Unknown # Reference code: OXIWOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.42055927 21.95061023 27.13000385 C 13.53480410 20.92475609 28.26256992 H 12.39152632 21.95878850 26.74249964 H 13.59631530 22.96379122 27.52096701 H 13.25494371 19.92938792 27.88061284 H 12.81378687 21.15780357 29.06150949 H 18.57530156 19.29233668 27.87732021 O 18.33757618 22.69844987 24.89888542 C 18.11064830 22.32810873 26.02680632 C 14.38986065 21.64165539 25.98250978 H 16.29418169 20.75242885 25.61373663 H 14.37951891 22.45047917 25.23669969 H 16.24774305 24.30700493 25.78101299 O 19.02370323 21.60352473 26.74054009 O 16.75897269 22.32773915 29.40918305 C 16.05989381 20.67569043 27.79459575 C 17.11778478 21.75436193 28.16466217 C 18.63630542 21.44901832 28.15005323 C 16.82637102 22.51091973 26.82179409 C 15.82987702 21.34993499 26.40974472 C 14.94984165 20.85043155 28.85421853 C 15.35927729 22.12024794 29.62835373 C 16.37411043 23.95996735 26.81492472 C 18.99407859 20.03118260 28.57064402 C 19.42823396 22.48684519 28.94764233 H 16.39304962 19.63310471 27.74611230 H 15.00397793 19.99454809 29.54187856 H 14.79222108 23.00249875 29.28602832 H 15.20970942 22.02398351 30.71172594 H 17.12462229 24.60245788 27.29396590 H 15.42799140 24.10357844 27.34811159 H 18.60137481 19.83207279 29.57675409 H 20.08299912 19.89855868 28.59315469 H 19.15464994 23.50877018 28.65694922 H 20.49918520 22.34667275 28.75474109 H 19.23859933 22.37840695 30.02125003 NAME = C16H17N3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H17N3/c1-10-5-6-14(7-11(10)2)19-16-9-13(4)12(3)8-15(16)17-18-19/h5-9H,1-4H3 # SMILES : Cc1ccc(cc1C)n1nnc2c1cc(C)c(c2)C # Smarts: Unknown # Reference code: OYEHOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.56933685 61.84967364 52.53802568 H 48.89576629 61.72157904 51.69185789 C 51.81954506 61.89380689 53.49960449 C 49.93681082 62.38769942 54.90896647 C 49.06377108 62.19803029 53.78793527 C 51.30988103 62.23941026 54.75724316 C 51.51880956 61.09517280 50.01245802 C 52.36492246 61.59007457 49.01613300 C 50.18223370 60.03422973 48.32203689 H 49.32654048 59.41364392 48.05198193 C 50.42325063 60.30211258 49.66769306 H 49.78365450 59.87618059 50.43846656 C 52.13351499 61.30631034 47.66917630 C 51.01540972 60.51941130 47.30875066 C 50.72114026 60.19960400 45.86842159 H 49.82302510 59.57734429 45.77810113 H 50.55905133 61.11124491 45.27361455 H 51.55361174 59.65936643 45.39290101 C 47.57800269 62.37886120 53.95157432 H 47.05321842 62.20486127 53.00497697 H 47.16376099 61.68527037 54.69863711 H 47.32715935 63.39405082 54.29375637 H 52.54396542 62.49527340 45.90391799 N 51.79986692 61.39197087 51.36788404 N 53.11964976 61.71774856 53.07428504 N 53.10834165 61.42351943 51.81448528 H 51.98737675 62.39415029 55.59693632 C 49.37032163 62.75788159 56.25470123 H 50.16927988 62.86610175 56.99730030 H 48.81535227 63.70743669 56.21887265 H 48.66815280 61.99670826 56.62686016 H 53.21786892 62.19994808 49.30998085 C 53.06945158 61.84922097 46.62304170 H 53.87361417 62.43728465 47.07962902 H 53.53368517 61.04079575 46.03856744 NAME = C20H17NO(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C20H17NO/c22-19-11-6-14-21(19)20-17-10-5-4-9-16(17)12-13-18(20)15-7-2-1-3-8-15/h1-5,7-10,12-13H,6,11,14H2 # SMILES : O=C1CCCN1c1c(ccc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: OZELUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.97449261 55.52152295 37.90947260 C 48.79292324 53.34559906 37.64901513 H 49.37527173 52.59565030 37.09622286 H 47.84914380 53.49567110 37.11263546 C 49.99350876 53.02957076 41.15832588 C 49.21249989 53.49606801 42.21174068 C 49.47453582 53.01562745 43.52274045 H 48.86258996 53.39003118 44.34341670 C 48.55976397 52.85987712 39.09142883 H 47.61083784 53.23921419 39.50760979 H 48.55533091 51.76492955 39.17920228 C 48.11188656 54.46970963 42.00099798 C 46.80132775 54.14919010 42.38872816 H 46.59938194 53.17396242 42.83356839 C 45.75781691 55.05332007 42.18947335 H 44.74466684 54.78446850 42.48891530 C 46.00959365 56.29531206 41.60444304 H 45.19502256 57.00250460 41.44844811 C 47.31246914 56.62926077 41.22819776 H 47.52085137 57.60386125 40.78624901 C 48.35708553 55.72676645 41.42527101 H 49.37562789 55.99890580 41.14837054 N 49.70053615 53.41999697 39.81899892 C 53.13694146 50.26768354 41.89490603 H 53.94680447 49.56236506 42.08051307 H 50.33448334 54.82043324 37.01823934 C 50.49213658 52.12534763 43.76917580 H 50.68581210 51.78056942 44.78586757 C 51.31048309 51.64795687 42.71579625 C 52.36737587 50.72915292 42.94028014 H 52.55983394 50.39289049 43.96014237 C 52.87870645 50.70964641 40.57717440 H 53.49365352 50.34288355 39.75539097 C 51.86235274 51.60569524 40.32521928 H 51.67686525 51.95491679 39.31100964 C 51.05462645 52.10251077 41.38005064 C 50.33221822 54.45320217 39.15552992 O 51.26304284 55.11613368 39.58998711 NAME = C19H14N2O4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25)/t16-/m0/s1 # SMILES : OC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)Cc1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: OZITAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 54.24702781 56.38383962 57.34062566 O 54.42156763 54.38749695 58.39316488 O 55.38498695 51.92086654 55.39880356 O 51.42155771 53.45541425 57.18485346 N 53.52367306 53.01505159 56.27680291 N 51.49692452 53.01504471 52.44562624 H 50.70456266 52.53549431 52.04194564 C 54.21058138 55.17376848 57.30631715 C 53.98579112 54.36460469 56.03025876 H 54.98736299 54.22305651 55.58775355 C 54.26721137 51.88519995 55.87532966 C 53.39688819 50.71266337 56.16697980 C 52.19902953 51.18048033 56.71337691 C 52.26096663 52.66862748 56.78392554 C 51.18498416 50.31022128 57.08626587 H 50.25572733 50.68490869 57.51404132 C 51.40523004 48.94070447 56.89072944 H 50.63179170 48.22571302 57.17049201 C 52.60526421 48.47251486 56.34114290 C 53.62491774 49.35845326 55.97046226 H 54.56220598 49.00597645 55.54171298 C 53.08826457 55.13846695 55.02520992 H 52.18675416 55.48026648 55.54751530 H 53.64208193 56.03896163 54.72706175 C 52.71071812 54.30986333 53.84140518 C 51.46687626 53.76780031 53.60249086 H 50.55486689 53.86065297 54.18319259 C 52.76744738 53.05044370 51.91025479 C 53.56272551 53.86003069 52.77172853 C 54.91729892 54.05772903 52.45345801 H 55.55656171 54.66802200 53.09175307 C 55.43572466 53.45993340 51.31191573 C 54.62861775 52.66421164 50.47393599 H 55.06586004 52.20862093 49.58590011 C 53.28453462 52.44887377 50.75992799 H 52.66103142 51.83385933 50.11033592 H 54.57811349 55.00154727 59.13682279 H 56.48553527 53.60360934 51.05810330 NAME = C13H15BrO2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H15BrO2/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h5-8,11,13,16H,1-4H2/t11-,13+/m1/s1 # SMILES : O=C1CCCC[C@H]1[C@H](c1ccc(cc1)Br)O # Smarts: Unknown # Reference code: PADYAW01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.40746936 54.78220282 50.52088773 C 46.56848233 57.23249219 51.94087203 H 45.80199952 56.44035887 51.94697052 H 46.44373274 57.77886078 52.88726805 C 46.32217169 58.17456628 50.75764368 H 45.29319885 58.56156523 50.77707708 C 46.59355958 57.48175292 49.40445368 H 45.85271712 56.68066617 49.24461801 H 46.51963267 58.18237757 48.56443795 Br 49.18966363 50.38730063 54.64056373 C 49.52170846 51.95436044 52.26855837 H 50.48295001 51.44995097 52.18938187 C 48.66309076 51.66853011 53.33108163 C 47.42607240 52.29799407 53.44738522 H 46.76256257 52.06025960 54.27664972 O 48.84942821 57.20866378 48.61607381 O 47.72701895 54.14731262 49.03884074 H 47.30049900 53.28296651 48.92627950 C 49.13241449 52.89210878 51.31487410 H 49.79546125 53.11586614 50.47865309 C 47.05116937 53.23046994 52.47880728 C 47.48577236 54.58127253 50.38447671 C 47.89479331 53.54381112 51.40784322 C 48.27349260 55.90087376 50.55205877 H 49.34375910 55.65802174 50.48900782 C 47.98457466 56.87488045 49.40526122 H 46.98634591 59.04982526 50.84323906 C 47.97138220 56.61359771 51.89142989 H 48.11879564 55.91152960 52.72538402 H 48.72024373 57.41005768 52.02313445 NAME = C22H20N2O3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H20N2O3/c1-26-21-14-18(15-23-24-22(25)19-10-6-3-7-11-19)12-13-20(21)27-16-17-8-4-2-5-9-17/h2-15H,16H2,1H3,(H,24,25)/b23-15+ # SMILES : COc1cc(/C=N/NC(=O)c2ccccc2)ccc1OCc1ccccc1 # Smarts: Unknown # Reference code: JAYQUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.35799139 57.18323837 55.14536162 C 37.93076070 58.42431533 54.41539303 C 37.19622987 59.37246053 55.14087534 H 36.97040637 59.16064303 56.18523406 C 36.77624408 60.55345099 54.53504627 H 36.19739047 61.27937595 55.10597448 C 37.09974050 60.81125944 53.20024283 H 36.77629207 61.73870992 52.72787722 C 37.84985945 59.88335692 52.47632674 H 38.12549452 60.09011408 51.44229302 C 38.26187457 58.69437724 53.07878040 H 38.88128336 57.99992332 52.50924231 O 40.65484308 48.79360986 55.62851703 C 40.72505787 47.69638395 54.72472278 H 39.72528924 47.49724714 54.29779290 H 41.40160539 47.94512789 53.88666248 C 41.23023310 46.47630710 55.45348783 C 41.33635241 45.26870551 54.75131379 H 41.04986475 45.22619247 53.69827823 C 41.80436163 44.11928206 55.38493988 H 41.88166862 43.18642307 54.82636292 C 42.17177931 44.16349058 56.73214669 H 42.53746662 43.26547217 57.22976328 C 42.06640689 45.36345163 57.43471887 H 42.35012467 45.40625661 58.48644458 C 41.59820428 46.51725293 56.80114939 H 41.51465949 47.45422535 57.34851051 C 40.23287789 49.99240054 55.15166448 H 39.86491980 49.45364858 53.09522577 O 40.59241039 50.69863463 57.36619294 N 38.92559735 54.88512096 54.80933901 N 38.51381428 56.07560779 54.32172560 C 40.19881492 51.04643294 56.11100297 C 39.78462310 52.31171597 55.72647386 H 39.74948454 53.13468332 56.43649155 C 39.39441548 52.56898069 54.39407354 C 39.42885983 51.52864415 53.46112482 H 39.12898681 51.71343236 52.42909110 C 39.84551254 50.24884034 53.83680150 C 40.57140574 51.72009477 58.36182655 H 39.55512838 52.11666137 58.51039793 H 41.24947082 52.54820256 58.10349341 C 38.96131191 53.89259353 53.98432184 H 38.66301530 54.01344637 52.92654740 H 38.21695748 56.14307742 53.34483926 H 40.91493101 51.24012187 59.28312456 NAME = C10H7NO2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,13H/b11-10- # SMILES : O/N=C/1\C(=O)C=Cc2c1cccc2 # Smarts: Unknown # Reference code: SNQUOX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.25344563 34.33852216 27.55353706 C 23.82058350 33.97379667 30.48935322 C 22.71906343 34.94359295 30.58832887 C 21.80207279 35.03962702 29.48223427 C 21.95931763 34.25120880 28.38250489 C 23.02288377 33.29115446 28.24791863 C 23.13989660 32.49983502 27.08789130 H 22.40863276 32.62514601 26.28817200 C 24.16639758 31.57641517 26.96240136 H 24.24994115 30.96810488 26.06252323 C 25.09710707 31.42973996 28.00170171 H 25.90537681 30.70483674 27.90641562 C 25.00096877 32.19934602 29.15458413 H 25.72351214 32.08491738 29.96028377 C 23.96748387 33.13930629 29.29817034 O 24.58588817 34.56856592 32.54053865 O 22.59930015 35.66307925 31.62504457 N 24.71642549 33.81165341 31.45575031 H 23.73676027 35.17282808 32.37728176 NAME = C12H10P4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H10P4/c1-3-7-11-9(5-1)13-16-12-8-4-2-6-10(12)14-15(11)16/h1-8,13-14H/t13-,14-,15+,16+/m1/s1 # SMILES : c1ccc2c(c1)P1Pc3c(P1P2)cccc3 # Smarts: Unknown # Reference code: MESDAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.45725903 26.50318361 17.13415161 C 16.25392496 28.73321698 15.46930687 H 16.16815282 29.60798806 14.82316630 C 15.35939004 27.35691096 17.24607332 H 14.58720224 27.15551124 17.98817203 C 15.26013320 28.47189237 16.41225311 H 14.40798239 29.14604198 16.49883307 P 18.90086570 25.60654719 16.07816722 H 18.48207307 24.88650140 14.90979891 P 18.64267630 28.17881744 14.05539730 P 19.45224992 30.09652355 14.81527198 P 20.25910934 26.91608063 14.91658913 C 20.46447567 29.42195075 16.20356032 C 21.54851373 27.57754918 17.34823214 H 21.80082087 26.51805612 17.41078319 C 17.36807714 27.88910393 15.35902215 C 20.77134789 28.04945119 16.28081546 C 20.91050343 30.29027139 17.20838481 H 20.65281033 31.34907700 17.15914155 C 17.46023208 26.75483174 16.18899477 C 21.67132410 29.80878319 18.27423474 H 22.00884591 30.49155456 19.05363824 C 21.98886673 28.45129880 18.34206606 H 20.48835398 30.13192911 13.82311222 H 22.57761973 28.06764459 19.17532211 NAME = C15H12Cl4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H12Cl4/c16-14(12-9-5-2-6-10-12)13(15(17,18)19)11-7-3-1-4-8-11/h1-10,13-14H/t13-,14+/m0/s1 # SMILES : Cl[C@@H]([C@@H](C(Cl)(Cl)Cl)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: PAQKAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.01089333 39.40532644 34.53424842 C 42.33952616 38.59853017 36.03443038 H 42.07780386 37.56124930 35.82626620 C 43.26568281 38.90143014 37.03478034 H 43.73154338 38.10024370 37.60828112 Cl 46.23916337 44.70887164 34.46940616 Cl 43.36203141 45.06759457 34.64975852 C 44.83207016 44.55301002 35.57511039 C 44.68122810 43.05774070 35.97813100 H 44.47640859 42.59422137 34.99968782 H 42.58006811 43.34720212 36.39092038 C 42.07656619 40.95744973 35.58335334 H 41.60792988 41.76415390 35.01676699 C 45.94719949 42.39329142 36.48784453 C 46.44712347 41.30484475 35.75881547 H 45.93545869 40.99536245 34.84664354 Cl 45.04726796 45.69858262 36.92585333 Cl 43.45292325 43.12679924 38.54429176 C 43.38644607 42.71753986 36.78074540 C 43.00900996 41.26668338 36.58121655 C 43.59947311 40.22664103 37.30838743 H 44.31588648 40.45866527 38.09502795 C 46.61021226 42.77378736 37.66275499 H 46.24497219 43.61148238 38.24986636 C 47.57555252 40.60919957 36.18660685 H 47.94317773 39.76422147 35.60482062 C 48.22944101 40.99723447 37.35645663 H 49.11432821 40.45863112 37.69530603 C 47.74386070 42.08108485 38.08835893 H 48.24883827 42.39284154 39.00249950 NAME = C6H7NO3(2):GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H7NO3/c1-4(8)7-5-2-3-6(9)10-5/h2-3,5H,1H3,(H,7,8)/t5-/m0/s1 # SMILES : CC(=O)N[C@@H]1C=CC(=O)O1 # Smarts: Unknown # Reference code: BEPTUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.69641622 30.85718314 31.12203703 C 32.02407316 31.66555906 30.21785567 C 33.79187092 31.60084282 31.71677507 N 33.70690661 31.59952685 33.14528937 C 34.49111106 30.75611681 33.91687598 O 35.39389148 30.08741438 33.43533359 C 34.13952369 30.73116293 35.38930468 H 34.72982040 31.07511488 31.47122576 H 33.57640193 31.61310645 35.71888796 H 33.53145509 29.83734227 35.58654619 H 35.06130204 30.64357021 35.97320899 C 32.68338647 32.99555065 30.22897233 C 33.69807815 32.96608914 31.09685820 H 32.34074614 33.81696587 29.60774733 H 34.38865441 33.76499194 31.35731317 H 32.92803976 32.08525820 33.57712326 NAME = C14H14N4S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H14N4S/c1-15-14(19)18-17-13(11-7-3-2-4-8-11)12-9-5-6-10-16-12/h2-10H,1H3,(H2,15,18,19)/b17-13- # SMILES : CNC(=S)N/N=C(\c1ccccn1)/c1ccccc1 # Smarts: Unknown # Reference code: PAVVAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 11.54838304 31.47860091 19.34780683 C 10.50866002 32.30507613 18.77472346 H 10.73563727 32.45707732 17.71370780 H 9.52616465 31.82285516 18.87090500 H 10.45090398 33.28157596 19.27691580 H 12.36072604 31.20500926 18.79700712 N 13.60651852 30.03869199 20.07162381 N 12.66197638 30.29879899 20.97562558 H 14.06025323 28.60056757 17.82456283 S 10.39474183 31.40268003 21.77662257 H 12.79696137 29.98225712 21.95095450 H 15.37654227 26.86295775 25.04273251 C 16.01634880 26.92612085 22.96545292 H 16.73561805 26.11205431 23.05530007 C 14.64980465 29.29601053 20.36036353 C 15.60200899 29.12906748 19.23033703 C 14.89760254 28.61266499 21.64370343 C 15.12665686 28.78155410 17.95646726 C 16.97812945 29.35966864 19.39313262 H 17.36369207 29.65600715 20.36911050 C 16.00084917 28.66199267 16.87753689 H 15.61433190 28.38315059 15.89709112 C 17.36739572 28.89011637 17.05167683 H 18.05158093 28.79537831 16.20870393 H 16.39970680 27.25330270 20.86874702 C 17.85170581 29.24262355 18.31291190 H 18.91472929 29.43733331 18.45543505 N 14.15256891 28.98382484 22.71540554 C 15.83524008 27.56347543 21.74514412 C 15.26294595 27.33426024 24.06782069 C 14.33880476 28.36045579 23.88285856 H 13.70873249 28.70205150 24.70700946 NAME = C22H13ClN2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C22H13ClN2/c23-18-12-14-19-21(15-18)24-20(13-11-16-7-3-1-4-8-16)22(25-19)17-9-5-2-6-10-17/h1-10,12,14-15H # SMILES : Clc1ccc2c(c1)nc(c(n2)c1ccccc1)C#Cc1ccccc1 # Smarts: Unknown # Reference code: PAWDAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.35733879 23.52329788 25.27904955 C 27.26377326 19.07448759 19.23990395 C 25.96963835 18.50074509 19.19199525 H 25.79716618 17.63037350 18.56176446 C 24.95209797 19.04643324 19.94370610 H 23.94898146 18.62143572 19.93395404 C 25.19415174 20.17452715 20.76250464 C 26.50276038 20.75334248 20.78870839 C 27.54115203 20.17880282 20.01593172 H 28.53158781 20.62811285 20.04783607 N 24.19142135 20.68095960 21.52659157 N 26.76159686 21.86394619 21.52306341 C 24.45220752 21.72998313 22.28768866 C 25.76167762 22.36317176 22.24820492 C 23.34585982 22.23840513 23.13115373 C 22.05226216 22.30123431 22.58990196 H 21.89876880 21.98214644 21.55992197 C 20.98624238 22.76855390 23.35458436 C 21.19212261 23.16087924 24.67915580 C 22.47061723 23.07755433 25.23438069 H 22.63536133 23.36007130 26.27427115 C 23.54212060 22.62530436 24.46626399 H 24.53200177 22.55424278 24.91345497 C 25.99346046 23.57720792 22.94089807 C 26.13532524 24.63667351 23.52819163 C 26.22910912 25.84837990 24.25223545 C 25.09085495 26.35359672 24.91770796 H 24.15446251 25.80021233 24.85447535 C 25.17305766 27.54047701 25.63822404 H 24.28947249 27.92424413 26.14798164 C 26.38088688 28.24070424 25.70814169 H 26.44025779 29.17068569 26.27311356 C 27.51211732 27.74813478 25.05146831 H 28.45414608 28.29349962 25.10439566 C 27.44301621 26.56225520 24.32729432 H 28.31944345 26.17148891 23.81244121 Cl 28.52220986 18.35217513 18.28037986 NAME = C17H13NO2S2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H13NO2S2/c1-11-6-8-13(9-7-11)18-16(20)15(22-17(18)21)10-12-4-2-3-5-14(12)19/h2-10,19H,1H3/b15-10- # SMILES : Cc1ccc(cc1)N1C(=S)S/C(=C\c2ccccc2O)/C1=O # Smarts: Unknown # Reference code: PAWSIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.68556477 45.91684117 38.63367597 C 45.94530328 44.80869734 36.48517915 H 45.87074019 46.63286330 38.51823947 H 46.40869425 44.25497856 35.65939011 H 45.64845549 45.79697356 36.11052224 H 45.02319932 44.27577601 36.76273402 H 48.10690754 43.24550890 37.09066830 S 48.25442247 43.16855424 42.37073049 O 50.65008096 46.98933905 40.15492850 N 49.44334285 45.20610501 41.02411086 C 48.56611334 45.10070279 39.89142048 C 48.78155788 44.10788166 38.93886110 C 47.93585664 44.02371591 37.83551171 C 47.52141407 46.01040671 39.74292245 C 50.46292719 46.19320977 41.05588594 H 49.60456638 43.40633388 39.06655596 H 47.37130745 46.78696203 40.49146606 S 50.57567078 44.78676661 43.30378605 C 49.33720460 44.37460084 42.11908524 C 51.22648505 46.08393444 42.32574673 C 52.26326899 46.93278299 42.56177937 C 53.15687676 47.04022000 43.68878479 C 53.09478289 46.22877573 44.84292360 C 53.98370283 46.37849011 45.89911642 C 54.97774135 47.35920794 45.83326336 C 55.07248236 48.18031600 44.71273341 C 54.17826612 48.02983470 43.65063706 H 52.42901312 47.64107066 41.74750183 H 52.32685454 45.46038115 44.91499614 H 53.90373874 45.73391619 46.77284975 H 55.68145942 47.48666953 46.65532604 O 54.24937744 48.82065992 42.54060437 H 54.98378208 49.44593045 42.64704412 H 55.84735386 48.94800690 44.65658855 NAME = C11H13NO5S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H13NO5S/c1-8-2-4-9(5-3-8)18(16,17)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) # SMILES : O=C(NS(=O)(=O)c1ccc(cc1)C)CCC(=O)O # Smarts: Unknown # Reference code: PAXDUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.49793224 33.74016732 31.41419197 H 31.28151132 33.36171044 32.61712834 C 31.78402064 35.41214610 32.53089927 O 32.83282051 35.33798081 33.38746824 H 32.91085070 36.21949398 33.80199049 C 33.16795729 37.07889307 28.81056714 C 33.70456973 37.68538932 29.95081987 H 33.07999889 38.33065717 30.56702351 C 33.94462064 36.25218921 27.99978340 H 33.49836642 35.77951351 27.12776807 O 31.01955045 38.59443861 28.97569060 O 31.19695465 36.94813470 27.06670770 S 31.44783413 37.32257949 28.43407811 C 30.94595627 34.83323944 29.49264077 C 30.44999547 34.13745762 30.75991340 H 29.54839568 34.62102201 31.15872248 H 30.19374881 33.11248736 30.46863502 N 30.67474223 36.19710197 29.46301012 H 30.39307635 36.62386564 30.34946238 O 31.55461345 34.24034115 28.61845490 O 31.13395765 36.43073363 32.38291009 C 35.28040429 36.03981530 28.33752392 H 35.89224140 35.39363390 27.70695140 C 35.03807942 37.45721661 30.27198159 H 35.46435812 37.93275945 31.15678004 C 35.84789023 36.63310510 29.47251658 C 37.29528702 36.41501035 29.81977172 H 37.89443210 37.30398344 29.57165660 H 37.42689444 36.22765503 30.89388400 H 37.71848199 35.56649344 29.26917710 NAME = C14H17NO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H17NO2/c16-13(11-7-3-1-4-8-11)14(17)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,15,17) # SMILES : O=C(C(=O)c1ccccc1)NC1CCCCC1 # Smarts: Unknown # Reference code: PAXQEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.67386372 17.99318399 21.23182393 O 19.50890995 19.63172341 25.16846853 C 20.41719902 18.84981226 25.45368425 C 21.11085687 17.90058858 24.42877991 C 20.51586542 17.66820587 23.08918453 C 19.19610459 18.02120311 22.75272293 H 18.57808039 18.53453083 23.48428421 C 19.50601075 17.08478681 20.54225363 H 19.11300480 16.86028819 19.55030441 C 20.82051390 16.73332339 20.86877661 H 21.45210864 16.23603938 20.13279889 C 21.31899781 17.01661608 22.13371172 H 22.33598402 16.74292169 22.41178920 O 22.16833675 17.37250183 24.76523940 C 20.58201571 19.51007941 27.83211353 H 19.57673335 19.89551254 27.59803967 C 21.52538122 20.71073990 28.02528538 H 22.55655874 20.33610685 28.14594022 H 22.06980703 20.31449636 30.76797944 C 20.12381665 19.47717060 30.32422050 H 19.08847901 19.83794955 30.20235635 H 20.12448647 18.84055264 31.22100436 C 20.51327401 18.64469828 29.09647622 H 21.50043577 18.17937034 29.26765728 H 19.79960564 17.82301502 28.93938093 N 20.96552967 18.70754567 26.68202508 H 21.77496756 18.08917628 26.72422030 H 21.51364634 21.32658797 27.11501792 C 21.12871154 21.53972491 29.25228951 H 21.84000416 22.36720612 29.38965895 H 20.14486402 22.00517069 29.07230426 C 21.05807316 20.67731433 30.51767369 H 20.72548408 21.28258185 31.37375238 NAME = C14H13ClN2O5S2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H13ClN2O5S2/c1-10(18)16-23(19,20)14-8-4-12(5-9-14)17-24(21,22)13-6-2-11(15)3-7-13/h2-9,17H,1H3,(H,16,18) # SMILES : CC(=O)NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: PAXZIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 110, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.53546281 37.10228960 37.13503824 C 30.89977134 38.46035304 37.36188742 H 30.64728845 38.89298888 36.38983253 H 31.56227454 39.14286159 37.91135846 H 29.97743234 38.34434269 37.94841905 N 32.15809264 36.57743826 38.26582879 H 32.23433940 37.12848888 39.11695067 O 31.50533236 36.51167238 36.06981595 Cl 31.34946805 39.49592047 33.41464696 C 35.64824558 38.17442888 33.57675510 C 35.07580794 38.79224335 34.69157969 C 33.57896097 38.38050943 32.35768690 C 34.90708831 37.96815437 32.41016463 H 35.37262511 37.49894519 31.54436544 N 37.04480609 35.88794667 34.13780035 H 36.86537934 35.35955927 33.28306290 O 37.88846704 37.43029759 32.37353920 S 37.30124988 37.51671771 33.69192916 H 35.67312781 38.95402367 35.58617079 C 36.12766858 35.60303449 35.17932824 C 34.95543926 34.88727404 34.89828286 H 34.76941161 34.52811750 33.88546704 C 34.00357339 34.68202681 35.88874145 H 33.07087963 34.16640686 35.67402641 C 34.23257395 35.20076635 37.16400143 C 35.41753227 35.87524373 37.47154353 H 35.58984285 36.23653481 38.48418771 C 36.37345129 36.06575005 36.48143563 H 37.30312381 36.58733168 36.69782882 O 37.96635288 38.17048599 34.79452730 O 32.04603763 34.02426216 38.01416762 O 33.54227219 35.14585052 39.71334250 S 32.95958628 35.07280958 38.38944879 C 33.74570254 39.20038993 34.64317239 C 33.00625276 38.98734668 33.47884478 H 33.28258013 39.68374581 35.50088483 NAME = C14H15NO5S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H15NO5S/c1-3-4-9-15-12(14(17)20-2)13(16)10-7-5-6-8-11(10)21(15,18)19/h3,5-8,16H,1,4,9H2,2H3 # SMILES : C=CCCN1C(=C(O)c2c(S1(=O)=O)cccc2)C(=O)OC # Smarts: Unknown # Reference code: PAYBAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.26869735 53.42134176 49.77819734 S 47.60938754 52.31571342 50.75141155 O 45.13874314 51.25476407 54.06315612 O 47.65701007 50.89028747 50.52148600 O 47.25431379 50.77905053 55.36755646 O 49.24886289 51.39974314 54.48354027 N 48.09000061 52.60249344 52.32678160 C 45.90051240 52.78902664 50.84551453 C 43.19161686 53.36140449 51.02061404 H 42.12632739 53.58083465 51.08372928 C 43.83132152 52.74578033 52.09195520 H 43.28370281 52.48582724 52.99588313 C 45.20513332 52.46361877 52.02745916 C 45.90674903 51.87738588 53.16864224 C 47.28535041 51.96463710 53.30886759 C 47.90593623 51.33400291 54.46416067 C 49.88679236 50.76103544 55.60963673 H 49.65098131 49.69038184 55.62731418 H 49.55891539 51.21834294 56.55109392 H 45.77836374 50.94128524 54.78735051 H 45.84280140 53.67583711 48.88846680 C 43.90736222 53.70883861 49.87000427 H 43.40158968 54.19924971 49.03886434 C 48.72278929 53.89868195 52.65637553 H 49.32173464 53.72417881 53.56059407 H 49.41852713 54.13583122 51.84494562 C 47.73522816 55.05827891 52.87465801 H 46.95830108 54.73034893 53.58558937 H 47.23214371 55.29982802 51.92768113 C 48.43052256 56.27174050 53.41280864 H 48.86505239 56.17377209 54.41378254 C 48.57128519 57.42698433 52.75857381 H 48.15936976 57.56852701 51.75745003 H 49.09863393 58.27265087 53.19910853 H 50.95761220 50.91624718 55.45585201 NAME = C16H13BrO3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H13BrO3/c1-11-5-7-12(8-6-11)15(18)10-20-16(19)13-3-2-4-14(17)9-13/h2-9H,10H2,1H3 # SMILES : Cc1ccc(cc1)C(=O)COC(=O)c1cccc(c1)Br # Smarts: Unknown # Reference code: PECZAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.41184845 28.39913977 29.42859899 H 27.71723994 29.18296816 29.12167238 C 28.32532161 27.12986703 28.83031253 C 27.29666802 26.85106534 27.76985987 H 27.28248811 25.79170546 27.48778482 H 26.28934275 27.12780588 28.11095317 C 32.76793695 27.40215660 34.53109355 O 31.72795955 26.88033770 34.88060352 O 33.19971361 27.42869794 33.23543812 C 32.26942587 26.93416560 32.27707862 H 32.86747920 26.62295684 31.41047586 H 31.73196876 26.06357106 32.68137905 C 31.26209465 28.02113178 31.86770068 O 31.29922018 29.12048995 32.39550039 C 30.26548217 27.67523799 30.81528623 C 29.36193724 28.66887297 30.40239731 H 29.42779433 29.65086064 30.86965528 C 29.22623903 26.14157050 29.24642288 H 29.17420579 25.14743809 28.80041047 C 30.18381959 26.40596589 30.22325888 H 30.86081694 25.60617436 30.52241222 C 33.74118309 28.05902412 35.44766154 C 33.48866133 27.96706943 36.82310120 H 32.60876146 27.42677307 37.16593316 C 34.36775378 28.57145821 37.71329246 Br 34.03419790 28.44605594 39.58647573 C 35.48960128 29.27051679 37.26550707 H 36.16443614 29.73933650 37.97926482 C 35.72688555 29.36026287 35.89262906 H 36.59770521 29.90997720 35.53637423 C 34.86159538 28.75870408 34.98144352 H 35.04113221 28.83527604 33.91191032 NAME = C9H12O3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H12O3/c1-9(2)5-3-4-6(10)7(5)8(11)12-9/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1 # SMILES : O=C1CC[C@H]2[C@@H]1C(=O)OC2(C)C # Smarts: Unknown # Reference code: SOGDEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 5.75880754 10.33708546 14.22094612 H 7.14905784 9.96220374 15.26744544 C 7.15659429 11.98006967 14.47334420 C 6.84241366 14.24841341 13.17171321 H 5.79852198 14.56111387 13.28940801 H 7.39833567 14.64707198 14.03271944 C 7.49027413 14.75144640 11.87989660 H 6.78523451 14.71580039 11.03206879 H 7.88843368 15.77218699 11.92141962 C 8.60028394 13.74683239 11.57295894 C 8.34140581 12.49580773 12.42967098 H 8.44459524 11.60387814 11.79729764 C 6.98924931 12.70525717 13.11594621 H 6.15388840 12.26709318 12.55192959 C 6.83846998 10.48732613 14.35576297 O 8.59614283 12.11217674 14.75373583 O 9.49770611 13.88216611 10.77551705 C 6.41158238 12.60195820 15.64653320 H 6.58954594 12.02244406 16.56086039 H 5.33133415 12.60445645 15.44782505 H 6.73280916 13.63291085 15.83090733 C 9.31663384 12.33465562 13.61282145 O 10.51730311 12.38214210 13.60030587 NAME = C16H17NO2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H17NO2/c1-11(2)12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16(18)19/h3-11,17H,1-2H3,(H,18,19) # SMILES : CC(c1ccccc1Nc1ccccc1C(=O)O)C # Smarts: Unknown # Reference code: PEFMAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.36944176 30.29678942 26.84104152 O 42.94357154 30.50553669 28.40939836 N 44.75799878 29.14795174 29.79560765 H 44.24356113 29.99640923 29.53286169 C 43.14972833 28.11075137 28.30530869 C 44.22477954 28.01259137 29.24905534 C 43.07066807 25.68166154 28.10529364 H 42.63584689 24.78563503 27.66613299 C 42.60368799 26.93555810 27.75145543 H 41.79162614 27.03562561 27.03458973 C 42.60597168 29.41699499 27.93396641 C 44.60229799 30.83336017 32.11874681 H 43.76578213 30.22514835 31.73918835 C 44.40814298 30.97155664 33.63452899 H 44.50080274 30.00258123 34.14257996 H 43.40884954 31.37382781 33.84936461 H 45.13560288 31.66164219 34.08508619 C 44.52520218 32.21009160 31.42928092 H 45.34677447 32.85657794 31.76992072 H 43.57536920 32.71027712 31.66416097 H 44.59674476 32.13039521 30.33643642 H 44.46315074 24.60696653 29.36633090 C 44.66716389 26.71893548 29.61392464 H 45.45076818 26.62136413 30.36192582 C 44.10172453 25.58708095 29.05313102 C 45.91533636 29.27150206 30.59178137 C 45.88021993 30.10768040 31.73220219 C 47.06318054 30.26163643 32.46567086 H 47.05941110 30.90318036 33.34675197 C 48.24202281 29.60704269 32.11263942 H 49.14190540 29.74405277 32.71172527 C 48.26126419 28.78220118 30.98748166 H 49.17864724 28.27528354 30.68868897 C 47.10698196 28.62520175 30.22743373 H 47.12575549 28.01600714 29.32455272 NAME = C19H26O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H26O/c1-12-13-7-8-19(2)15(9-13)10-14-5-3-4-6-16(14)18(20)11-17(12)19/h3,5,13-16H,4,6-11H2,1-2H3/t13-,14+,15+,16+,19+/m0/s1 # SMILES : O=C1CC2=C(C)[C@H]3CC[C@]2(C)[C@@H](C[C@@H]2[C@H]1CCC=C2)C3 # Smarts: Unknown # Reference code: JILKOE01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.19648934 31.14593172 25.35878470 C 28.88500135 29.81082830 25.68614897 H 28.82419065 29.21588008 24.76426785 H 26.44566473 33.11868558 25.34435269 H 27.95495215 34.00064874 25.20365198 C 29.41601855 32.67168433 27.14419288 C 28.09622239 32.23409956 26.43650437 H 27.48955820 31.75552515 27.23231891 H 28.25254645 29.31023835 26.43568940 C 29.14443936 33.85872682 28.03695205 C 28.03560113 34.60673420 28.02443419 H 27.93638994 35.42803466 28.73820610 C 26.90973164 34.37708748 27.06035574 H 26.04048435 33.95767887 27.59972008 H 26.56024543 35.34168574 26.65936095 C 27.32010532 33.45036753 25.91620816 H 28.88088038 28.69118188 28.22667648 C 31.36700039 30.59911045 25.34658597 H 32.56813535 32.37241157 25.55230778 H 30.27683751 33.23513632 25.21323551 C 32.62637232 29.68209851 25.31419053 H 33.43533961 30.23302608 24.81015948 H 32.40252309 28.81039981 24.68406724 C 30.98781319 30.89893685 23.89366334 H 30.15134462 31.59526615 23.78156643 H 31.85230093 31.33924165 23.37618034 H 30.71848347 29.97991216 23.35533167 C 30.29389641 29.92076322 26.19492508 C 31.75173361 31.90254445 26.12655808 C 30.63583842 32.97037366 26.21950893 H 31.11739735 33.88773963 26.59058832 H 29.70655394 31.85324120 27.81553967 C 33.05249342 29.24640012 26.72803189 H 34.10328175 29.50544773 26.92582859 H 32.95944960 28.15919608 26.85425807 C 32.13884575 29.96655900 27.73601238 H 32.41263114 29.69865191 28.76636223 C 32.29634447 31.49366282 27.52165908 H 31.76874517 32.03263469 28.32165670 H 33.35814579 31.76480700 27.61774770 C 30.70531095 29.58811183 27.43944559 H 29.94293546 34.09831207 28.74567685 C 29.89073571 28.98234213 28.53893866 H 30.38625508 28.08596744 28.94344210 H 29.78748280 29.68442122 29.38380359 NAME = C12H12N2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H12N2/c1-9-7-11(3-5-13-9)12-4-6-14-10(2)8-12/h3-8H,1-2H3 # SMILES : Cc1nccc(c1)c1ccnc(c1)C # Smarts: Unknown # Reference code: SOGHAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.61490311 45.75201943 46.30911421 C 47.04769627 44.31990885 47.39126704 H 43.49175225 45.53071080 46.09591921 C 46.62951789 46.14193377 45.42789544 H 46.42421875 46.89485193 44.66658475 C 44.23149872 46.33284411 46.22066422 H 43.97912837 46.85546814 47.15352314 H 44.13463039 47.03708180 45.38628735 H 53.42804108 46.09249901 44.09822583 H 47.18176170 43.58183292 48.18645616 C 48.11750318 44.65374052 46.56345427 H 49.08403401 44.16827367 46.69446079 H 49.68795047 46.74806089 41.38394324 N 51.09708064 46.74324818 42.89224314 C 49.00437251 45.98956959 44.62753067 C 50.31691331 46.15820141 45.08861684 H 50.54623580 46.02094493 46.14559642 C 51.33162669 46.53564592 44.20214493 C 49.84422355 46.57954192 42.45268959 C 48.77258509 46.21197612 43.26370967 H 47.78137693 46.07423340 42.83294898 C 52.74624089 46.73812910 44.66786158 H 53.06173909 47.77425461 44.48366644 H 52.86179087 46.52044537 45.73595237 C 47.91365264 45.59291601 45.54383300 NAME = C15H15FN4O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H15FN4O2/c16-12-5-3-11(4-6-12)14(21)18-8-1-2-9-20-10-7-13(17)19-15(20)22/h1-7,10H,8-9H2,(H,18,21)(H2,17,19,22)/b2-1- # SMILES : Fc1ccc(cc1)C(=O)NC/C=C\Cn1ccc(nc1=O)N # Smarts: Unknown # Reference code: PEHYOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.21376599 33.81690157 35.65494361 O 28.39003963 31.57587424 37.88352655 F 24.41471561 29.65305974 33.35456469 C 29.52325106 34.08755661 37.31189462 H 30.49506988 34.22396586 36.81447936 H 29.69367169 33.44014061 38.18582635 C 28.09565145 32.12469061 36.82216875 C 27.13284474 31.50432345 35.85228249 C 27.12075472 31.78783092 34.47887778 H 27.85233410 32.47059959 34.04536273 C 26.20887971 31.16492722 33.62821348 H 26.19744792 31.36218273 32.55771261 C 25.30681649 30.25866122 34.17392402 C 25.29675791 29.94521572 35.52940931 H 24.57756380 29.22319892 35.91248701 C 26.22154171 30.56853743 36.36107517 H 26.25867838 30.33848137 37.42489298 N 30.80188984 38.03258348 36.15672346 N 31.56795291 40.18414290 35.42898996 N 30.82010269 41.07948125 33.46263281 H 31.48424958 41.82611882 33.62595072 H 30.41726373 40.97967614 32.54236244 O 32.27818450 39.27447765 37.41404400 C 31.60949314 39.21301299 36.38873385 C 30.81993611 40.04273082 34.34626992 C 30.01340399 38.88775895 34.08994128 H 29.39582707 38.78509968 33.20160493 C 30.04605623 37.91136428 35.04061395 H 29.46038123 36.99550891 34.95737627 C 30.84286180 36.95343739 37.15510404 H 31.47642906 37.35386762 37.96052947 H 31.36507154 36.08442163 36.72932962 C 29.47734087 36.61126424 37.66371893 H 28.90169968 37.46583832 38.02962848 C 28.91970160 35.39374522 37.73612096 H 27.91622401 35.31070358 38.16275136 NAME = C20H18N2O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H18N2O3/c1-3-24-20(23)17-12(2)25-19(22)16(11-21)18(17)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,18H,3,22H2,1-2H3/t18-/m0/s1 # SMILES : CCOC(=O)C1=C(C)OC(=C([C@@H]1c1cccc2c1cccc2)C#N)N # Smarts: Unknown # Reference code: JIRSUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.92990064 37.51958102 41.74504633 H 22.66889359 38.16082499 42.01318487 H 21.62324737 37.57855602 40.78052147 C 18.80418609 36.30689045 42.90093442 C 20.95788925 37.29484415 42.67748310 C 17.76262192 35.70151340 42.02804944 H 16.83874940 35.52943023 42.58191176 H 18.12002557 34.73709936 41.63748048 H 17.58069958 36.35560330 41.16376532 O 16.71485890 35.39196273 44.76782976 O 17.59971933 36.91030493 46.21268034 N 22.93757128 39.15150010 44.78544758 C 22.05446511 38.46814289 44.43582272 C 18.76374914 36.57226096 44.22590236 C 19.93636456 37.18190977 44.97081161 H 19.55277539 38.05150301 45.51705115 C 20.98877617 37.66081411 43.98987187 C 20.50692019 36.19224460 45.99195777 C 20.70926803 34.87845800 45.61094302 H 20.46954087 34.57697326 44.59047862 C 21.19732369 33.91069147 46.51222155 H 21.34084816 32.88445320 46.17455123 C 21.47525634 34.26152368 47.81359934 H 21.83989096 33.51914283 48.52486844 C 21.29228522 35.59609740 48.25378386 C 21.56449708 35.96725186 49.59614528 H 21.92237112 35.20034471 50.28482716 C 21.38585209 37.26285742 50.02615313 H 21.59926376 37.53362685 51.06005634 C 20.93387980 38.24686967 49.11905236 C 20.65837230 37.91925925 47.80895745 H 20.32566129 38.70495721 47.13401166 C 20.81437612 36.59090145 47.33012980 C 17.57776384 36.20736804 45.04705315 C 16.66342522 36.50954787 47.24619790 H 15.81057585 36.00738280 46.77376648 H 16.32720673 37.45024405 47.69965578 C 17.36250610 35.61747123 48.25717047 H 16.65365234 35.32389935 49.04369510 H 18.20723568 36.13545294 48.72714715 H 17.73979331 34.70468755 47.77822452 H 20.80875587 39.27592144 49.45537580 NAME = C18H12BrNO4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H12BrNO4/c1-17(20(23)24)14(10-6-8-11(19)9-7-10)18(17)15(21)12-4-2-3-5-13(12)16(18)22/h2-9,14H,1H3/t14-,17-/m0/s1 # SMILES : Brc1ccc(cc1)[C@H]1[C@](C21C(=O)c1c(C2=O)cccc1)(C)N(=O)=O # Smarts: Unknown # Reference code: PEMCER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.40416522 18.65432890 17.35301546 H 15.68859906 17.67344579 17.73433304 C 16.02980637 19.15006688 16.21032822 C 13.71466335 18.80290654 19.19095019 H 12.85543424 18.16279529 18.95696661 C 14.40951085 18.40083747 20.43151594 C 15.87860802 18.60357907 20.70086083 H 16.06090633 18.68222740 21.77901966 H 16.22865336 19.52006306 20.21622956 C 12.04409758 19.38941772 21.10193453 N 13.93595993 17.10786001 21.09675634 O 13.74630234 16.14044665 20.36891534 O 13.85243542 17.12502530 22.32100344 O 11.30104190 18.44010770 20.92870398 C 15.64969325 20.39742161 15.71832452 C 14.65517279 21.14635664 16.34456977 H 14.36740657 22.11870054 15.94997093 C 14.03930433 20.63520067 17.48550450 H 13.26418347 21.22280315 17.97693264 Br 16.50336324 21.08962583 14.16182778 C 13.42004767 19.56817923 20.49677273 C 11.76665192 20.61615420 21.89182315 C 10.65120977 20.92194684 22.66923799 H 9.83501142 20.20735142 22.76993383 C 10.62446469 22.16180355 23.30861946 H 9.76948433 22.43223989 23.92805973 C 11.68505817 23.07279555 23.16749838 H 11.63242735 24.03387224 23.67884867 C 12.79886524 22.76507109 22.38548425 H 13.62659101 23.46376498 22.26749532 C 12.82585152 21.52386854 21.75188874 C 13.88370891 20.95744770 20.86977901 O 14.91332921 21.51688632 20.53065686 H 16.80255968 18.57155738 15.70799912 H 16.44737254 17.75191191 20.30541694 NAME = C10H20Cl2N2O2Si2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C10H20Cl2N2O2Si2/c1-17(2,11)7-13-5-10(16)14(6-9(13)15)8-18(3,4)12/h5-8H2,1-4H3 # SMILES : O=C1CN(C[Si](Cl)(C)C)C(=O)CN1C[Si](Cl)(C)C # Smarts: Unknown # Reference code: PENDOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 22.58849010 10.52449973 21.28458210 O 22.10724756 12.84491246 21.88491742 N 24.00199616 12.37028071 23.02173616 C 20.90453005 10.20328287 22.03994789 C 22.64637733 11.20990288 19.54210686 C 24.01370968 11.01422978 22.47691598 C 23.00801322 13.20036123 22.66226845 C 22.97803551 14.60687967 23.21477819 H 21.01551773 9.80372725 23.05738229 H 20.37814312 9.44503811 21.44576519 H 20.30020036 11.11558592 22.08223487 H 22.18190734 10.49200806 18.85364406 H 22.12750752 12.17148854 19.46863559 H 23.68886882 11.34368324 19.22205211 H 24.00437286 10.29145379 23.30886937 H 22.96682759 15.29146043 22.35098007 H 23.09456809 16.49473809 25.20439840 H 22.00599129 14.73367190 23.71872799 H 24.96068268 10.85026191 21.93738975 H 26.04925948 12.61132811 23.42306015 Si 25.46676067 16.82050027 25.85720605 O 25.94800321 14.50008753 25.25687073 N 24.05325461 14.97471929 24.12005199 C 27.15072072 17.14171713 25.10184026 C 25.40887344 16.13509712 27.59968129 C 24.04154109 16.33077022 24.66487217 C 25.04723755 14.14463877 24.47951969 C 25.07721526 12.73812033 23.92700995 H 27.03973304 17.54127275 24.08440586 H 27.67710765 17.89996189 25.69602296 H 27.75505041 16.22941407 25.05955328 H 25.87334343 16.85299194 28.28814409 H 25.92774325 15.17351146 27.67315255 H 24.36638195 16.00131676 27.91973604 H 24.05087791 17.05354621 23.83291878 H 25.08842319 12.05353957 24.79080807 Cl 24.73179712 18.82420502 26.15300750 NAME = C9H14O3S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H14O3S/c1-9(2)5-7(10)4-8(6-9)13(3,11)12/h4H,5-6H2,1-3H3 # SMILES : O=C1C=C(CC(C1)(C)C)S(=O)(=O)C # Smarts: Unknown # Reference code: MESHXN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.02790484 15.00085157 24.00663186 C 12.30650277 17.05055265 25.54150218 C 11.39528324 17.34563207 24.59953727 C 12.63389927 14.43635211 26.54471027 H 11.23056113 16.69197159 23.74287010 H 12.85900279 17.27594231 27.60713017 H 11.58684076 14.22910997 26.30189342 H 13.23546828 13.52300679 26.46409227 H 12.73801262 14.86741078 27.54565852 H 9.90015299 17.26328855 27.10677773 O 9.64941624 18.77956117 23.91831936 C 10.56514217 18.57007029 24.70236261 C 10.93402646 19.53749967 25.81298565 C 11.43156305 18.85212931 27.10513921 C 12.59725681 17.90200514 26.74009134 C 10.28439642 18.05925116 27.75900994 C 11.93910979 19.91380378 28.09092299 H 10.06924808 20.18640886 26.00499844 H 11.73602559 20.18413984 25.41289350 H 13.51024465 18.48441554 26.52618823 H 10.61897556 17.59447193 28.69711969 H 9.44270049 18.72360949 27.99728645 H 11.13113300 20.60209202 28.37533603 H 12.31961812 19.44829776 29.01157560 H 12.75212978 20.51031514 27.65388452 O 14.66626044 15.90433690 25.70704656 NAME = C19H12O2S2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C19H12O2S2/c20-18-12(10-22-16-7-3-1-5-14(16)18)9-13-11-23-17-8-4-2-6-15(17)19(13)21/h1-8,10-11H,9H2 # SMILES : O=c1c(csc2c1cccc2)Cc1csc2c(c1=O)cccc2 # Smarts: Unknown # Reference code: PESSAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.54704654 29.29197725 19.99444049 C 13.36199645 28.23942858 19.52927693 H 13.03790915 27.89271250 18.54873128 C 14.65510052 27.86182737 19.94153506 C 15.46250983 27.03410456 19.00840839 C 16.79651023 26.59487131 19.42753994 C 17.78822196 26.94617817 16.27412153 H 16.77037862 26.62833165 16.03961470 H 16.86398618 25.11159074 17.90014901 O 15.00978223 26.72274473 17.89426141 S 18.47491866 27.91294973 15.03864301 C 14.27035339 29.09004673 22.02457961 H 14.63244701 29.41975156 22.99896737 C 13.00331141 29.44339604 21.58982233 H 12.36585992 30.05475064 22.22821453 C 15.10040932 28.29916596 21.20758090 C 20.87869156 29.09005161 14.86462026 H 20.51659116 29.41976194 13.89023684 C 22.14573305 29.44340521 15.29937482 H 22.78317819 30.05476914 14.66098528 C 22.60455272 29.01446811 16.55518455 H 23.60200537 29.29198279 16.89474941 C 21.78706468 28.23941788 17.35991181 H 22.11115897 27.89269471 18.34045268 C 20.49396135 27.86181130 16.94765588 C 19.68655932 27.03407952 17.88078106 C 18.35255191 26.59485871 17.46165860 C 17.36083498 26.94618691 20.61508095 H 18.37867590 26.62833723 20.84959350 C 20.04864412 28.29915917 15.68161616 C 17.57452953 25.74501321 18.44460349 H 18.28507102 25.11159449 18.98906462 O 20.13930307 26.72269145 18.99491341 S 16.67413606 27.91296323 21.85055511 NAME = C17H13N3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H13N3/c1-3-7-15(8-4-1)11-12-17-14-20(19-18-17)13-16-9-5-2-6-10-16/h1-10,14H,13H2 # SMILES : c1ccc(cc1)C#Cc1nnn(c1)Cc1ccccc1 # Smarts: Unknown # Reference code: PETPEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.04680675 26.02858840 42.64267598 N 34.40023572 26.94240538 36.76607337 N 33.08207820 26.61441567 36.68268912 N 32.62392131 26.48570759 37.89402116 C 33.64684277 26.73527224 38.79101620 C 34.78945564 27.03316704 38.05771073 H 35.79504819 27.30067955 38.35489729 C 35.17075384 27.18905217 35.55169639 H 34.49207968 26.92314538 34.73030541 H 36.02349420 26.49695091 35.52302737 C 33.48002002 26.67651104 40.18643804 C 33.32899035 26.62426741 41.39479897 C 33.13526429 26.55817450 42.79701641 C 34.19889061 26.81798451 43.68642135 H 35.17749493 27.07195859 43.28131504 C 33.99790031 26.75013960 45.06172543 H 34.82858918 26.95316845 45.73762775 C 32.74061307 26.42402794 45.57680404 H 32.58758078 26.37188758 46.65445003 C 31.68039618 26.16486603 44.70412485 C 31.86956970 26.22972017 43.32717042 C 35.64541032 28.62014225 35.43786171 C 34.72828274 29.67782692 35.49839894 H 33.66770010 29.46518826 35.64081102 C 35.16707912 30.99514669 35.38441180 H 34.44629014 31.81110560 35.43358521 C 36.52552254 31.27098491 35.20533173 H 36.86640207 32.30217734 35.11581847 C 37.44315594 30.22276277 35.14416783 H 38.50430455 30.43048146 35.00780165 C 37.00317652 28.90263032 35.26400439 H 37.72323638 28.08346837 35.22008546 NAME = C13H18N2O:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H18N2O/c16-13-10-12(11-6-2-1-3-7-11)14-8-4-5-9-15-13/h1-3,6-7,12,14H,4-5,8-10H2,(H,15,16)/t12-/m0/s1 # SMILES : O=C1NCCCCN[C@@H](C1)c1ccccc1 # Smarts: Unknown # Reference code: PEVRAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.09556008 38.00384173 28.13748907 C 34.40788724 38.75289261 29.26850586 C 33.29937059 39.66757679 28.67618173 N 33.86747133 40.67894697 27.74178702 C 33.84175856 39.51071928 25.47388494 C 35.35294610 39.51404535 25.15288013 C 36.19318387 38.55250881 26.01033281 O 34.82024083 36.84177499 27.84371534 C 32.46839992 40.33409408 29.75270799 C 30.29335457 40.81359822 30.73168504 C 31.07774823 40.17061570 29.77276755 H 35.85992561 39.78212316 27.66309285 H 33.95668592 38.02325058 29.95004253 H 35.12633703 39.36407979 29.83414195 H 32.62611603 39.01285482 28.09964907 H 33.55234409 38.53501487 25.89480186 H 33.27555034 39.59734847 24.53430644 H 35.50792370 39.24179849 24.09800953 H 35.74913239 40.53803635 25.25975848 H 35.91322783 37.50818302 25.81843439 H 29.21268603 40.67039383 30.73196763 H 30.60640723 39.52659146 29.02866849 C 33.32713079 40.64790026 26.37297422 C 33.05885530 41.15708077 30.72474937 C 32.27726754 41.80435002 31.68112395 C 30.89106124 41.63459258 31.68827854 H 33.70240067 41.60468383 28.13304657 H 33.59646020 41.60952158 25.90924450 H 32.21899571 40.60075518 26.37780334 H 34.14158257 41.29284306 30.74024111 H 32.75328659 42.43875230 32.42905583 H 30.28136754 42.13651919 32.43925286 H 37.26071158 38.66126505 25.76727485 NAME = C13H16N2O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H16N2O/c16-13-10-12(11-6-2-1-3-7-11)14-8-4-5-9-15-13/h1-7,12,14H,8-10H2,(H,15,16)/b5-4-/t12-/m1/s1 # SMILES : O=C1NC/C=C\CN[C@H](C1)c1ccccc1 # Smarts: Unknown # Reference code: PEVREN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 76.40441713 80.56209074 81.59755451 N 77.02758192 86.77715750 76.97453738 C 77.96159717 85.93413613 77.52651854 C 77.16248140 88.22514593 77.07922477 H 76.07076615 86.43886333 77.05519382 H 76.63013734 84.25628248 77.17975921 H 78.20944584 88.42215647 77.36194940 H 77.00647905 88.69069926 76.09535612 C 77.39187952 84.57756056 77.90415226 C 76.73958035 84.63895250 79.32152787 N 75.79259712 85.77112528 79.41291245 C 76.40231884 87.03858196 79.89386053 C 75.83382022 88.28952825 79.25894295 C 76.19152455 88.81650493 78.07737437 O 79.11807926 86.27082851 77.77716538 C 76.04169318 83.33449018 79.63679962 C 74.84398683 82.97913434 78.99746847 C 74.20976668 81.77365460 79.29605841 C 74.76763766 80.89791945 80.23007080 C 75.96137434 81.23880722 80.86679052 C 76.58971623 82.45002567 80.57297443 H 78.20194578 83.83941527 77.91217403 H 77.56376736 84.76129852 80.04895861 H 75.02553093 85.50652773 80.02846044 H 77.48267623 86.99367179 79.70071734 H 76.30202449 87.12585389 80.98968744 H 75.08248058 88.82891287 79.84088432 H 75.72342019 89.75671331 77.77458605 H 74.40361293 83.65393612 78.26211268 H 73.27785120 81.51401923 78.79344014 H 77.52074494 82.71617763 81.07620900 NAME = C10H18O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H18O3/c1-2-4-10-9(3-1)12-7-5-11-6-8-13-10/h9-10H,1-8H2/t9-,10+ # SMILES : C1OCCO[C@@H]2[C@H](OC1)CCCC2 # Smarts: Unknown # Reference code: PEWMIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.72009455 32.63415817 34.21575007 H 27.83435174 33.45126489 36.36017207 H 28.22643139 34.81699268 35.30883882 H 30.31522072 29.08235007 34.41966360 O 30.44216702 33.79720895 34.25973626 O 30.82562723 31.01174773 34.94259414 O 29.89387984 31.54836169 32.14403803 C 29.42204851 33.05825867 34.95089239 C 30.07284961 31.91382114 35.75514952 C 31.01263086 32.46036619 36.82529080 C 30.28200743 33.42881882 37.76526684 C 29.59423301 34.55926884 36.99057170 C 30.06186424 30.12088973 34.13552600 C 30.36637198 30.30897947 32.65627548 C 30.83582596 32.62530457 32.10813203 C 30.32309088 33.85419700 32.84672672 H 29.25099550 31.35484431 36.24869451 H 31.84423801 32.97377857 36.31969531 H 31.44300298 31.61722150 37.38345817 H 29.52692209 32.87316079 38.34825413 H 30.99121016 33.84268368 38.49684538 H 30.35677105 35.19867622 36.51992892 H 29.02267700 35.20150766 37.67649067 H 28.98084166 30.25795250 34.30613014 H 31.45191737 30.20541318 32.48610034 H 29.86034193 29.51111560 32.08776225 H 31.79757420 32.31680490 32.54541490 H 31.00354341 32.90157490 31.04999676 H 30.92793638 34.71944247 32.53300252 H 29.27695078 34.05104780 32.54612137 NAME = C15H18O4(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H18O4/c1-8(16)14(2)10-5-4-6-15(10)11(17)7-9(19-3)12(18)13(14)15/h7,10,13H,4-6H2,1-3H3/t10-,13-,14-,15-/m0/s1 # SMILES : COC1=CC(=O)[C@]23[C@@H](C1=O)[C@@]([C@@H]3CCC2)(C)C(=O)C # Smarts: Unknown # Reference code: PEXFUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.14308838 37.97843190 51.19816838 C 38.84862384 39.38314001 49.30564636 O 39.74740512 35.70841691 50.81069662 O 39.18159595 38.11108635 49.86838110 H 38.54656807 39.96244964 51.75249990 H 38.95087124 39.26023837 48.22399250 H 37.81471501 39.66623878 49.55335665 C 39.03149316 37.39213036 54.10037016 C 37.85915086 36.95117912 54.99775976 C 38.48128823 36.00697506 56.03937630 C 39.86660371 36.61878997 56.31399131 C 40.32409278 37.22236719 54.97950727 C 40.92557670 36.25932682 53.86978135 C 39.55114000 36.31814817 53.11224539 C 38.79750370 38.95612290 52.08631797 C 38.81087542 38.78273349 53.53007768 C 41.38025728 34.86121728 54.28528940 C 42.04116377 37.02227462 53.16363841 C 43.39068001 37.07250559 53.85267326 O 38.63440806 39.73810445 54.29031083 O 41.86381462 37.60232859 52.10440991 H 37.45690836 37.84753338 55.49125849 H 37.04797155 36.48836662 54.41844551 H 37.86890490 35.92580212 56.94689653 H 38.57766272 34.98841785 55.63299178 H 40.58242549 35.89980603 56.73600322 H 39.77153771 37.43844834 57.04086695 H 40.90899342 38.13906455 55.12756553 H 39.03317553 35.35672352 53.23544064 H 41.67926697 34.28353595 53.39991880 H 40.56761030 34.31293753 54.77734127 H 42.22890491 34.88820620 54.98123198 H 43.30528852 37.10203857 54.94631102 H 43.94981421 37.94063678 53.49057701 H 43.95603611 36.16517067 53.59202645 H 39.54040485 40.16133534 49.66020672 NAME = C18H14O2(3):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H14O2/c19-18(20)17-14-8-4-5-9-16(17)12-15(11-10-14)13-6-2-1-3-7-13/h1-12,17H,(H,19,20)/t17-/m0/s1 # SMILES : OC(=O)[C@H]1[C]2[CH]C=C[CH][C]1[CH]C(=C[CH]2)c1ccccc1 # Smarts: Unknown # Reference code: PEYFUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.81359008 53.80466761 46.93280630 C 38.91909647 54.67240179 47.55319239 C 39.17520886 55.99269655 48.02975683 C 40.37724203 56.69353493 47.97451187 H 37.86140175 54.41307082 47.47728881 H 38.28175457 56.57756552 48.25619213 H 40.33552695 57.78488268 47.93998229 O 43.43128521 53.00943476 48.76733622 C 46.19757856 52.68726916 43.11301599 C 45.63325945 51.92292057 44.13556796 C 44.70370476 52.49167818 45.00535370 H 41.89768197 52.91074797 45.28297143 H 46.92441922 52.24362121 42.43270261 H 45.92538040 50.88049000 44.26399813 H 44.28454457 51.90538716 45.82368190 C 41.61963067 56.05218950 47.78857509 C 42.70915060 56.54434842 47.04217422 C 43.55506130 55.73358268 46.29676039 C 43.32663279 54.40491697 45.81802952 C 42.15171553 53.67132388 46.02434536 C 41.21475572 53.95320250 47.03299430 C 41.68921266 54.63823735 48.26959343 C 42.99004556 54.13200726 48.87580030 O 43.55130247 55.06895968 49.68854540 C 44.32102725 53.83713063 44.87092816 C 44.89818614 54.59532673 43.83868274 C 45.82508072 54.02555940 42.96767303 H 42.84928734 57.62592158 46.97672195 H 44.43424393 56.22136935 45.87228535 H 40.94116375 54.50096080 49.06596008 H 44.59545266 55.63338590 43.69796940 H 46.25158459 54.62667264 42.16432012 H 44.32631875 54.63308737 50.09278794 NAME = C14H12BrNO2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12BrNO2/c1-18-13-6-7-14(17)10(8-13)9-16-12-4-2-11(15)3-5-12/h2-9,17H,1H3/b16-9+ # SMILES : COc1ccc(c(c1)/C=N/c1ccc(cc1)Br)O # Smarts: Unknown # Reference code: PEYPIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.90171797 29.81741605 24.99619888 C 16.04270412 29.90325527 25.21304324 H 16.23978367 30.09792426 24.15982682 O 18.37845531 29.96516775 25.61767397 C 16.88358895 29.56004107 27.47199092 C 15.55216627 29.39957153 27.92701057 H 15.39271047 29.20374660 28.98654732 C 14.48934966 29.49297263 27.04017575 C 17.13365791 29.81365574 26.09464758 C 12.85744510 29.09890338 28.73334341 H 11.76675758 29.02540424 28.78592303 H 13.19813383 29.91765602 29.38856988 H 13.30228491 28.15033420 29.07685879 C 17.97143658 29.45971894 28.40662163 H 17.71310695 29.24926205 29.45807459 C 20.26302446 29.55666168 28.95493916 C 21.49827718 29.04224484 28.52571413 H 21.58497256 28.67305381 27.50425911 C 22.58817278 28.98469312 29.38809733 H 23.53715883 28.57260930 29.05047286 C 22.45340403 29.46802953 30.69024935 C 21.24791635 30.01254661 31.13263820 H 21.16477254 30.41314589 32.14134082 C 20.15879501 30.05632524 30.26623071 H 19.23014029 30.51742210 30.60211278 N 19.21093826 29.58666648 28.03343614 O 13.16576027 29.35757076 27.37005830 H 18.99737760 29.85144753 26.41735547 Br 23.94559737 29.40981648 31.87303575 NAME = C6H11NO2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H11NO2/c1-6(2)4-3-5(8)7(6)9/h9H,3-4H2,1-2H3 # SMILES : O=C1CCC(N1O)(C)C # Smarts: Unknown # Reference code: JUTXUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.49645165 20.83284838 24.51753686 H 13.95023910 20.24782648 22.94131646 H 14.29699350 21.81377173 23.68101488 H 11.90887778 19.97245883 24.17197471 N 13.97700357 19.97137774 26.03462977 O 14.62220774 19.66067563 27.23211655 C 14.77131058 20.17126235 24.94886697 C 12.71241046 20.71540779 26.05596214 C 11.61362646 19.90552321 26.74455714 H 15.55659493 19.59250687 26.90371818 H 11.81813677 19.79606587 27.81743234 H 10.64546281 20.41188913 26.63281111 H 11.53689732 18.90355701 26.30383190 H 11.93279399 21.74129165 24.27562062 C 12.89431841 22.08653068 26.72890791 H 13.23349281 21.96568619 27.76507182 H 13.63617110 22.69813408 26.19761641 H 11.94185848 22.63243771 26.74024967 O 15.97492624 19.89803079 24.95508482 NAME = C12H8ClN3O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H8ClN3O3/c13-8-1-6-12(17)11(7-8)15-14-9-2-4-10(5-3-9)16(18)19/h1-7,17H/b15-14+ # SMILES : Clc1ccc(c(c1)/N=N/c1ccc(cc1)N(=O)=O)O # Smarts: Unknown # Reference code: SOLTUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.92119798 37.60818338 25.37615320 O 37.61343976 36.59680222 29.12042594 N 37.61674485 36.82882331 27.90918673 C 39.39907820 38.50046527 28.32434350 H 39.33732290 38.23983738 29.37846069 C 38.56186137 37.85119403 27.41245843 C 38.59088281 38.13830358 26.04883084 O 42.09197538 41.96371000 23.91330874 H 41.53254114 41.31290709 24.47424695 C 42.87982434 42.57813804 24.79556809 C 39.48144938 39.09967723 25.59024566 H 39.53248495 39.35050371 24.53136631 C 44.61714711 44.20066866 25.26465428 H 45.32173309 44.95566566 24.91971296 C 43.79179614 43.55325340 24.35942754 H 43.83359189 43.78638030 23.29654258 N 41.96998792 41.32926508 26.75050497 N 41.19771087 40.72037436 25.92765663 C 42.81937602 42.26550733 26.19374028 C 43.67045162 42.93806175 27.09884432 H 43.60329570 42.68096005 28.15410556 C 40.33229188 39.76501715 26.48902252 C 40.28631886 39.45934190 27.86286995 H 40.95186545 39.98345517 28.54493370 Cl 45.60601095 44.72367969 27.74475166 C 44.55479404 43.89102862 26.63683400 NAME = C19H18Cl2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H18Cl2/c1-13-10-17-9-7-15-4-2-14(3-5-15)6-8-16(13)11-18(17)19(21)12-20/h2-5,10-12H,6-9H2,1H3/b19-12- # SMILES : Cl/C=C(/c1cc2CCc3ccc(CCc1cc2C)cc3)\Cl # Smarts: Unknown # Reference code: PIKBIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.17898201 25.57292153 33.72483120 H 21.06963745 26.48062498 34.08905290 C 22.73576087 25.16794352 34.64416422 H 22.37640520 24.15541881 34.41029138 C 21.46028801 26.04927908 35.01912583 H 20.68326699 25.38128804 35.41406606 C 21.75376746 27.09503286 36.07094167 C 22.59589392 28.20956678 35.84791050 C 23.32023586 28.71753862 36.93698179 C 23.22076457 28.18457384 38.22595328 C 22.12188171 27.34385137 38.49247501 C 21.42722855 26.81312169 37.40068915 H 20.70043253 26.02074631 37.59440635 H 22.75786167 23.82782439 37.08844548 C 21.79398460 26.88543814 39.88689614 H 22.56506790 26.21137875 40.29018619 H 21.71568212 27.73274018 40.58255882 H 20.84121373 26.34311758 39.90682036 C 22.85933649 28.75799167 34.50652361 Cl 24.47778473 29.76716409 32.55274473 C 24.09803203 29.03297468 34.05883532 H 24.06352073 29.49327737 36.74531911 C 24.38854696 28.32433041 39.17496527 H 25.01079011 29.16442559 38.83935219 H 24.07115349 28.55645864 40.20131463 C 25.30755954 27.01558893 39.23309830 H 25.07640093 26.46257469 40.15339882 H 26.35120270 27.35002219 39.31689018 C 25.10435208 26.10995161 38.04226321 C 24.21414417 25.02852612 38.11501260 H 23.91988355 24.64209947 39.09243890 C 23.55866300 24.56112669 36.97687818 C 23.78477610 25.16075877 35.73071925 C 24.90868429 25.99304568 35.62670085 H 25.18797934 26.38326230 34.64719592 C 25.55722189 26.46819300 36.76501149 H 26.32887267 27.23386880 36.66032433 H 24.96756667 28.78951685 34.66301971 NAME = C20H22O6:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1 # SMILES : O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@H]2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1 # Smarts: Unknown # Reference code: KADLUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.10276790 45.92679118 41.79031783 H 43.92444306 42.64469206 44.59816295 H 44.12252454 42.52437826 41.98699473 H 43.17746883 43.82546697 42.68201457 H 43.73869412 45.57865022 44.34316166 H 43.63534785 44.72703534 45.89378414 C 47.87081367 44.71824585 44.58879316 C 47.77818909 45.35883543 45.94650297 C 46.85331280 44.78378777 46.71971864 C 46.12423729 43.64067967 46.04966912 C 45.40133338 44.20631229 44.73942395 C 44.74394802 43.03986116 43.98359949 C 45.04475357 44.48691558 41.85105310 C 46.50918836 44.57826676 42.34390027 C 46.50861715 44.90856338 43.87275623 C 47.17613890 45.71943019 41.54936863 O 45.02203044 46.96594102 41.50999401 O 45.24202313 42.96065707 46.90325348 O 47.24278095 41.50535911 45.83551509 O 48.12448077 43.27536935 44.76266118 C 44.31009297 45.83197653 41.75717511 C 47.21142997 42.68751351 45.55665182 C 44.32735401 45.20885356 45.19144530 C 47.25333732 43.28475819 41.95483829 C 46.47287953 47.05900033 41.67363956 H 48.73265658 47.26678850 39.60122265 H 46.61252510 47.46133472 42.69247684 H 48.22372852 45.84969036 41.86232485 H 47.20213041 45.42200743 40.48959001 H 46.31060940 45.98677870 43.94966755 H 48.72146270 45.06828038 43.99565361 H 48.39872852 46.20850047 46.22309490 H 46.59815554 45.05813986 47.74125389 H 45.45775625 42.21083980 43.88248842 H 45.09949015 44.18674730 40.78894632 H 46.86603283 42.38936259 42.44943453 H 48.32312039 43.34570227 42.18941625 H 47.16019809 43.13251595 40.86999156 H 44.77704819 46.07719606 45.69026537 H 45.55043266 42.03035491 46.89787094 C 47.13007003 50.02458950 39.57936095 O 48.12988678 49.19792464 39.14325232 H 47.08949239 50.99930799 39.10983281 C 46.94556354 48.09632085 40.70407860 C 46.38195932 49.40741327 40.53329023 C 47.99961800 48.02858580 39.83488707 H 45.51545611 49.81228429 41.04321538 NAME = C16H14ClN3O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H14ClN3O2/c1-11(21)20-16(2,12-7-4-3-5-8-12)22-15(19-20)13-9-6-10-18-14(13)17/h3-10H,1-2H3/t16-/m0/s1 # SMILES : CC(=O)N1N=C(O[C@@]1(C)c1ccccc1)c1cccnc1Cl # Smarts: Unknown # Reference code: PILFAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.52455979 52.68952811 43.06416764 H 43.54728835 54.47898013 43.21922602 C 44.06610905 51.94343785 47.73654065 H 43.57719431 52.91621945 47.83825386 H 43.34979895 51.23252743 47.30829445 O 43.84633852 54.32231205 45.72814595 C 46.59038836 48.68529292 43.58816151 C 46.48294268 49.18859781 44.91084143 C 47.02936519 48.37699198 45.92295407 H 46.96991480 48.71862599 46.95406154 C 47.63144082 47.16643041 45.60638403 H 48.05748219 46.53196873 46.38175382 C 47.67648092 46.78500839 44.26785101 H 48.13808396 45.84484901 43.95984901 N 47.16336981 47.53414361 43.28265197 C 45.86987000 50.44658989 45.30061662 C 45.28370050 52.04295824 46.82913681 C 44.25861352 53.47300856 44.94169199 H 45.05679390 53.54651414 42.93580679 C 46.39099489 52.96261234 47.34537354 C 48.75017250 53.42193938 47.68565589 H 49.78928046 53.10384080 47.60126797 C 47.73306598 52.57606963 47.24282168 H 47.98787863 51.60302437 46.82755832 Cl 45.95715399 49.56603170 42.23105109 N 45.36809750 51.37058317 44.54843455 N 44.92807874 52.35237723 45.40056316 O 45.81850630 50.70139962 46.65086649 H 44.38051674 51.59015549 48.72574517 C 46.08509022 54.21458724 47.89611087 H 45.05109742 54.54657499 47.94930461 C 47.10408213 55.05790278 48.33645322 H 46.84991968 56.03050417 48.75742621 C 48.43951299 54.66562161 48.23472472 H 49.23386554 55.32689863 48.58050954 NAME = C12H20N2S4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H20N2S4/c15-11(13-7-3-1-4-8-13)17-18-12(16)14-9-5-2-6-10-14/h1-10H2 # SMILES : S=C(N1CCCCC1)SSC(=S)N1CCCCC1 # Smarts: Unknown # Reference code: PIPTHS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.06422864 35.11970198 34.05160157 H 23.57874311 37.55045980 33.52477203 S 24.00539827 32.80510746 33.78601528 H 23.03115157 36.14658757 35.51300566 C 25.72181375 28.13917718 34.74766010 H 27.18664004 26.57614270 34.47087314 H 26.24274666 28.88168111 34.13311615 H 24.97124292 27.65870335 34.09675092 C 25.95284053 26.08999840 36.20385898 C 26.69041462 27.09129600 35.30627193 C 25.17283415 30.09348119 36.20882060 C 24.20827865 27.87106676 36.64231604 C 25.11890350 26.81159362 37.26975009 H 23.46852635 27.39916823 35.97302487 H 25.77878740 27.30885874 37.99796498 H 24.50271440 26.09533346 37.83240648 H 26.66841158 25.40162835 36.67566152 H 25.28696195 25.46884680 35.58064564 H 27.47545989 27.60960340 35.87887737 N 25.00200052 28.80497941 35.83664744 C 24.89087742 33.61966427 34.91355259 C 23.67310462 35.74877700 34.70829083 C 24.35133255 36.89147395 33.94686679 C 25.30155235 37.68172756 34.85497988 C 26.28156049 36.74831089 35.57636823 H 24.90554385 36.46163245 33.09768382 H 24.71100628 38.23477202 35.60533369 H 25.85075913 38.43631474 34.27406151 H 26.98861383 36.30807453 34.85589627 N 24.68409049 34.88848459 35.33204932 S 26.34590463 30.97255492 35.08091616 C 25.53294299 35.61272768 36.28190421 H 24.87766773 36.01892833 37.07163000 H 26.87731846 37.30268412 36.31614707 H 26.22389390 34.91820278 36.77237400 S 26.33606849 32.85144535 35.77524987 S 24.45424234 30.84493661 37.48865217 NAME = C15H17NPSSe:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H17NPSSe/c1-2-16-15(18)17(19,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3,(H,16,18) # SMILES : CCNC(=S)P(c1ccccc1)(c1ccccc1)[Se] # Smarts: Unknown # Reference code: PIQQUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.19484488 34.53806967 27.70448762 C 15.51120376 35.28269429 28.66311661 H 17.49219405 34.59579462 25.97970896 H 16.13384258 33.45018464 27.72318492 C 12.81840077 35.84885066 33.00669177 C 11.31178596 35.94560052 33.19616887 H 14.92106380 34.77444825 29.42445142 H 13.15180261 34.79935635 32.95225119 H 11.01626013 35.42394010 34.11448224 H 10.77040947 35.48358598 32.35936378 Se 12.64541589 38.11349933 29.03252083 C 15.59359692 36.68099425 28.65136954 C 16.35184360 37.32600974 27.66496655 C 17.03269557 36.57501555 26.70787604 H 16.40894911 38.41399019 27.64344484 H 17.62344122 37.08197228 25.94519061 S 15.85345174 36.12260332 32.16265172 P 14.58807790 37.67876256 29.79123993 N 13.23348890 36.53054044 31.79047055 C 14.49563870 36.67863015 31.39756253 C 15.58321635 39.14744752 30.22723331 C 16.95132998 39.03614105 30.52202949 C 17.67228693 40.17220606 30.88530714 C 17.03959384 41.41564261 30.95534508 C 15.68016269 41.52539545 30.65919837 C 14.95117774 40.39354838 30.29472974 H 12.52430719 36.94008635 31.15529350 H 17.44419752 38.06694939 30.47631990 H 17.60953587 42.30092523 31.23794538 H 15.18424998 42.49465100 30.70799590 H 13.88998911 40.46138546 30.05006233 H 13.36521704 36.29326079 33.85371528 H 10.98462178 36.99046111 33.28248932 H 18.73414588 40.08430554 31.11441417 NAME = C13H14O6S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H14O6S/c1-7-2-4-8(5-3-7)20(14,15)19-12-11-10(18-11)9-6-16-13(12)17-9/h2-5,9-13H,6H2,1H3/t9-,10+,11+,12-,13-/m1/s1 # SMILES : Cc1ccc(cc1)S(O[C@H]1[C@@H]2OC[C@@H](O2)[C@H]2[C@@H]1O2)([O])[O] # Smarts: Unknown # Reference code: PIRCUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.28108587 24.71288513 27.48548509 H 37.32376196 21.33378105 28.10121904 H 37.86175853 19.44157620 31.14751119 H 36.56792021 26.32145486 29.43240648 H 37.50773777 28.13063317 30.85842538 O 38.47644350 23.56882699 27.88405850 O 38.85628738 23.17021525 31.57069673 O 39.05835868 20.87669214 29.09461295 C 37.82536164 21.56035191 29.05099795 C 38.03966073 23.09187981 29.18694812 C 39.13327109 23.43085936 30.18866595 C 39.80499548 22.32069264 30.88823344 C 39.34974027 20.91245392 30.51339550 C 37.98550116 20.53344453 31.10303444 S 37.69824724 24.84710690 27.22937627 O 38.23049195 24.90979584 25.89362032 C 38.32606264 26.20144466 28.19224323 C 37.56590383 26.71322040 29.24417506 C 39.60452526 26.69881619 27.92049914 H 37.07991700 23.55338188 29.45628660 H 39.67406981 24.35934339 29.98680239 H 40.83720710 22.43954008 31.22702182 H 40.13511288 20.17284269 30.70122139 H 40.17960132 26.29169685 27.09031636 H 37.80247915 20.98134533 32.08701698 C 38.09952213 27.73035905 30.03446286 C 39.37878270 28.24550956 29.78929364 C 40.11832664 27.71424191 28.71914273 C 39.94182159 29.35759755 30.63084315 H 41.11450337 28.10605921 28.50866001 H 39.38441635 29.47684624 31.56741488 H 39.89494558 30.31566685 30.09171395 H 40.99653755 29.17869196 30.87829421 NAME = C16H15NOS(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H15NOS/c18-19(12-6-2-1-3-7-12)16-11-10-14(16)13-8-4-5-9-15(13)17-19/h1-9,14,16H,10-11H2/t14-,16-/m0/s1 # SMILES : [O][S@]1([N]c2ccccc2[C@H]2[C@@H]1CC2)c1ccccc1 # Smarts: Unknown # Reference code: PIVYEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.63941350 19.02973949 27.49424214 C 33.87298061 20.93342664 28.46186832 C 32.76502337 20.87647731 29.31668642 H 32.33538973 19.89934621 29.54991840 C 32.20608619 22.02235519 29.87649374 C 32.76836378 23.26666771 29.57887711 C 33.86007361 23.34933234 28.72307880 H 34.30392631 24.31093466 28.46733846 C 34.42558283 22.19738438 28.14737315 H 31.34138067 21.94585883 30.53468811 H 32.34832062 24.17673508 30.00763927 C 35.74192026 19.71875986 27.09969609 H 35.80395249 18.94121712 26.32966649 C 36.58595106 19.42994190 28.35796157 H 36.91575547 20.35690845 28.84381281 H 37.44844315 18.76690987 28.23007974 C 35.30343195 18.86076588 29.01923869 H 35.11866251 19.12192608 30.06725164 H 35.22299340 17.77297088 28.89763079 C 39.50843740 21.11725144 24.53282874 H 39.92929808 20.69299870 23.62176916 C 38.14324951 20.99244707 24.78783829 H 37.47869005 20.49273589 24.08433847 S 35.88482505 21.31287463 26.27440040 O 35.17177133 21.18992904 24.99966415 N 35.55048034 22.40031953 27.31782292 C 37.62011966 21.54775801 25.95809759 C 38.42860703 22.22937818 26.86932773 H 37.97440009 22.66739000 27.75597731 C 39.79086384 22.35385518 26.59798172 H 40.43260961 22.89227571 27.29485636 C 40.33001987 21.79467623 25.43688068 H 41.39581551 21.89368839 25.23147858 NAME = C4Br2O2S:GW5000.v0 # Number of atoms: 9 # Common name: Unknown # InChI=1S/C4Br2O2S/c5-1-2(6)4(8)9-3(1)7 # SMILES : O=C1SC(=O)C(=C1Br)Br # Smarts: Unknown # Reference code: BMLTAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 30.81490300 28.74660099 23.27366392 C 31.22250826 30.44273144 23.91928134 C 32.54439973 31.04699939 23.55966331 O 33.39945862 30.54124135 22.87763659 S 32.68708183 32.68708183 24.31000000 C 30.44273144 31.22250826 24.70071866 C 31.04699939 32.54439973 25.06033669 O 30.54124135 33.39945862 25.74236341 NAME = C12H17N3O5S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H17N3O5S/c1-10(16)14-15(9-11-6-4-3-5-7-11)21(18,19)13-8-12(17)20-2/h3-7,13H,8-9H2,1-2H3,(H,14,16) # SMILES : COC(=O)CNS(=O)(=O)N(Cc1ccccc1)NC(=O)C # Smarts: Unknown # Reference code: PIZFUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.59578493 10.50788467 22.74087273 C 22.64070172 12.96420174 25.04426835 C 22.75927640 13.22053219 23.67182915 C 23.45591796 12.34006804 22.84615799 C 24.04771250 11.19468320 23.38566531 C 23.93377338 10.93177869 24.75098418 C 23.23102629 11.81267989 25.57505452 H 21.55387958 13.46372414 26.84598473 H 24.39536675 10.04153853 25.17757222 H 23.14811226 11.60898675 26.64360953 S 22.23562751 16.58434631 26.64461595 O 21.21291620 16.76509707 25.64365347 O 23.36797995 17.46396435 26.79470712 O 23.17747451 15.67305487 31.18658389 O 22.14559455 14.34261741 29.66634325 N 22.89194260 15.03536332 26.32134457 N 23.85878377 14.63188933 27.22840799 N 21.44349397 16.61770980 28.11168297 C 21.94464936 13.95702810 25.93905767 C 22.15915904 16.75913909 29.36240673 C 22.47713541 15.44560599 30.06580032 C 23.60142589 14.49362538 31.91405392 H 21.11321839 14.43889040 25.41426314 H 22.30974139 14.12308806 23.25500482 H 23.53886021 14.18553793 28.09165569 H 20.62148521 16.01638695 28.12320987 H 23.09571536 17.29748502 29.16664163 H 21.57788849 17.39055031 30.05276711 H 24.11219818 14.87324077 32.80204562 H 22.73474088 13.88331111 32.19271681 H 24.28780946 13.90125588 31.29728775 O 25.95752790 14.07716925 27.79872163 C 25.21302583 14.54481413 26.94524705 C 25.66454514 15.05569284 25.60170134 H 25.37282833 16.10437834 25.46436380 H 26.75172960 14.95708853 25.54877225 H 25.19863677 14.47702482 24.79318652 NAME = C10H7NO2(2):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H7NO2/c12-10-7-11-9(13-10)6-8-4-2-1-3-5-8/h1-7H/b9-6- # SMILES : O=C1[CH]N=C(O1)[CH]c1ccccc1 # Smarts: Unknown # Reference code: MESMOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.34372584 18.62903158 19.48830689 C 25.91288097 19.02069973 17.42225807 H 25.42035403 19.36565814 16.51655630 C 26.17670580 18.62890701 20.84001188 H 25.25868878 19.13107387 21.14764399 C 27.00684706 18.08116293 21.88646040 C 27.30759857 17.73943881 24.28552059 H 26.94866774 17.87192345 25.30584802 C 26.56669767 18.23777984 23.22057527 H 25.62780147 18.76023142 23.40843742 H 29.89953694 16.38395340 22.54108667 O 27.41168058 18.06605109 18.83040689 O 27.95548496 17.91338028 16.59736276 C 27.19119317 18.28947364 17.44780087 C 28.22633070 17.40122901 21.66141199 H 28.59001614 17.26543892 20.64589129 C 28.96184048 16.90563056 22.73153689 C 28.51019081 17.07027763 24.04493789 H 29.09422078 16.67786833 24.87712803 NAME = C18H17ClO2S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H17ClO2S/c1-13-8-10-15(11-9-13)22(21)18(19)12-17(18,2)16(20)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/t17-,18-,22-/m1/s1 # SMILES : Cc1ccc(cc1)[S@@](=O)[C@]1(Cl)C[C@]1(C)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: POBSEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.51094988 7.78965110 19.26818586 H 6.58321345 7.70076859 18.18296770 C 4.85640057 5.88013627 19.25346091 H 4.08836510 6.34629359 18.61876558 H 4.34685508 5.20809865 19.95427073 H 5.48993353 5.26937031 18.59538854 C 5.57624544 7.07083457 21.36843556 H 4.91226995 6.41637242 21.93537987 C 7.25184744 8.76935633 19.92398581 H 7.89613394 9.44358336 19.36001801 C 9.53889078 8.14480276 23.65536723 H 10.06048207 7.20210696 23.49614971 H 8.59916006 8.07949137 24.20714091 C 9.60272180 9.17185000 22.56969301 C 7.16236430 8.87616302 21.31319435 C 6.31361873 8.04435732 22.04039806 H 6.22188057 8.18462080 23.11747551 H 12.22399074 8.52373185 23.20097800 Cl 10.49995318 8.88682026 21.06747137 C 10.35224913 9.39892948 23.86891806 C 11.86898015 9.28731228 23.90236075 H 12.35753350 10.23706446 23.65090191 H 12.18235242 9.00043949 24.91514239 C 9.84381951 10.38471250 24.93393575 C 9.99041687 11.85073241 24.68592708 C 10.46638657 12.37416208 23.47380906 H 10.75554126 11.71029279 22.65985549 C 10.56787437 13.75253726 23.29330060 H 10.93490544 14.14960445 22.34712683 C 10.19631038 14.62082490 24.32087998 H 10.27407420 15.69878415 24.17825657 C 9.72125401 14.10718944 25.53187190 H 9.42658103 14.78480151 26.33313132 C 9.61930764 12.73258742 25.71271487 H 9.24412620 12.30874921 26.64328999 O 7.38957783 10.35425680 23.51147511 O 9.43422344 9.94720445 25.99655145 S 8.07190592 10.17363191 22.19041263 NAME = C18H17NO3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H17NO3/c20-16(13-7-3-1-4-8-13)15-11-12-19(18(15)22)17(21)14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2/t15-,16+/m1/s1 # SMILES : O[C@H]([C@H]1CCN(C1=O)C(=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: POCYIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.65882076 20.22894148 22.27654613 O 23.28524233 20.76878464 23.61652554 C 20.99604055 20.10705805 22.98750623 C 21.96142301 20.49401752 24.09320327 C 21.43289192 19.44602583 21.83321122 C 19.63093916 20.38524159 23.13248260 C 19.16058990 19.33804625 21.00484701 C 18.71751832 20.00150399 22.15105852 C 20.52036373 19.06467693 20.84829876 H 22.49535636 19.23892719 21.70751685 H 19.28244513 20.91235631 24.02315436 H 20.87391906 18.55193659 19.95348038 H 23.62314110 18.37577624 23.99771597 H 23.23563363 21.54929006 23.04388472 O 24.79428216 17.73184959 28.42770097 O 22.69695399 20.97160855 26.92229800 N 23.75188706 18.88045574 26.76649679 C 24.54761625 18.82372389 27.92950520 C 22.84609968 18.11803439 24.72843061 C 22.86678834 19.90131776 26.37415834 C 22.09921053 19.38729714 25.14866536 C 25.12329007 20.08812546 28.46371839 C 25.57053171 21.11909147 27.62641451 C 25.31889638 20.18418186 29.84814502 C 23.49470475 17.63265206 26.02922210 C 25.92695135 21.31216607 30.39217411 H 25.43429841 21.04521086 26.54847091 H 24.98741743 19.36449800 30.48422594 H 26.05967514 21.39069558 31.47099975 H 21.08353494 19.14340172 25.50270276 H 21.56494754 21.37791158 24.62341068 H 22.19267669 17.36013629 24.28357570 H 24.43491549 17.09087059 25.88066503 H 22.82594609 16.98082638 26.61258492 C 26.20369062 22.23294543 28.17179790 C 26.37353384 22.33683536 29.55416018 H 26.56189680 23.02613275 27.51601824 H 26.85840056 23.21612427 29.97854830 NAME = C8H22O4P2S5:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C8H22O4P2S5/c1-5-9-13(15,10-6-2)17-19-18-14(16,11-7-3)12-8-4/h13-14H,5-8H2,1-4H3 # SMILES : CCOP(SSSP(OCC)(OCC)[S])(OCC)[S] # Smarts: Unknown # Reference code: PODTEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 176, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.21981079 34.67297786 17.58097341 C 26.94245026 37.01541261 24.78626102 H 26.65172000 38.07267398 24.72379579 H 26.83914734 36.68943450 25.82873276 H 26.25303665 36.43258643 24.16339335 O 29.97955733 33.43724396 24.47261272 C 31.07201214 32.48391304 24.33672691 C 30.60099866 31.16533238 24.90891317 H 31.94685736 32.87784127 24.87340748 H 31.32877338 32.39441994 23.27029073 H 31.40350095 30.42058669 24.82202924 H 29.72289392 30.79213870 24.36727320 H 30.33991206 31.26866876 25.96944830 P 26.99074085 36.09496304 19.34951067 O 28.44828470 36.73840822 19.18694997 O 27.18146676 34.98417899 18.21193344 C 28.80480521 37.93208314 19.94312262 C 30.23310132 38.28519528 19.59650797 C 26.08789642 34.07614449 17.89521032 C 26.56714738 33.14931889 16.80007425 H 28.69695396 37.71222118 21.01590301 H 28.10080820 38.73320994 19.67732837 H 25.81734167 33.52088433 18.80611612 H 30.52800116 39.19092417 20.14324132 H 30.33969968 38.47982203 18.52206944 H 30.91726573 37.47584934 19.87896668 H 25.76460104 32.44738611 16.53660132 H 27.43921141 32.57009492 17.12835833 H 26.84086359 33.71374452 15.89999385 S 30.23108882 34.94100714 21.85037942 S 26.93118881 35.10231235 21.23210412 S 31.73481524 35.94185437 24.53133492 S 28.57779576 33.83393794 21.24925361 P 30.17416683 34.94800901 23.97858741 O 28.71884494 35.44768029 24.42271453 C 28.36794089 36.85756069 24.30890288 H 28.47244232 37.16055785 23.25624174 H 29.07719794 37.44052739 24.91320927 NAME = C14H16N2O6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H16N2O6/c1-3-21-13(19)11(17)15-9-5-7-10(8-6-9)16-12(18)14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H,15,17)(H,16,18) # SMILES : CCOC(=O)C(=O)Nc1ccc(cc1)NC(=O)C(=O)OCC # Smarts: Unknown # Reference code: POFQIL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.02919286 14.86392727 14.57090990 C 21.25176722 14.26788011 16.22590361 H 21.43882173 13.27138415 15.83711847 O 19.29601025 19.28219726 16.46510169 O 17.71224400 20.33227826 14.52825812 N 19.40687291 17.30733804 15.24662462 H 19.04125027 16.94252857 14.36640685 C 20.21318498 16.46056683 16.01581001 O 17.84543062 18.38490290 13.36418877 C 19.01412057 18.59278035 15.49557382 C 18.12127614 19.08082292 14.32867680 C 16.86070282 20.89412081 13.48709949 H 15.97393890 20.25302973 13.38509179 H 17.41065054 20.85790927 12.53631108 C 16.51034686 22.30548368 13.89986327 H 15.86659619 22.76188778 13.13637426 H 15.97117339 22.31619442 14.85519880 H 17.41130746 22.92276571 14.00347108 O 22.73173807 11.83059146 17.00567245 O 24.31553863 10.78052371 18.94249434 N 22.62089943 13.80546007 18.22413636 H 22.98653968 14.17027673 19.10434380 C 21.81458263 14.65222949 17.45495382 O 24.18238522 12.72791177 20.10654619 C 23.01364175 12.52001366 17.97519242 C 23.90652188 12.03198527 19.14206803 C 25.16710748 10.21869103 19.98363555 H 26.05389070 10.85976412 20.08558764 H 24.61719992 10.25494323 20.93444520 C 25.51741426 8.80730854 19.57089782 H 26.16118747 8.35091222 20.33437245 H 26.05654647 8.79655788 18.61553971 H 24.61643547 8.19004389 19.46734691 C 21.56470225 15.94367195 17.94620929 H 21.99857325 16.24886847 18.89985480 C 20.77599730 16.84491493 17.24486205 H 20.58893987 17.84140970 17.63364885 NAME = C21H20O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H20O4/c1-21(23)13-15(12-11-14-7-3-2-4-8-14)18-19(25-21)16-9-5-6-10-17(16)24-20(18)22/h2-10,15,23H,11-13H2,1H3/t15-,21-/m1/s1 # SMILES : O=c1oc2ccccc2c2c1[C@H](CCc1ccccc1)C[C@](O2)(C)O # Smarts: Unknown # Reference code: KARGIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.02743764 35.46533166 32.17500166 H 31.52744712 34.15492966 30.10418834 C 32.03707671 24.02528173 28.69057247 H 33.43758985 25.60199876 28.23996744 H 31.76868110 23.86846666 27.64552022 C 32.97813198 24.99921652 29.02558639 C 31.44228160 23.25164736 29.68908613 C 31.79617280 23.46049871 31.02322523 C 32.73818062 24.43556424 31.35302510 H 31.33918493 22.85969334 31.81011510 H 33.01079527 24.59590986 32.39804271 O 32.77351454 31.92607939 30.01629087 O 33.67151022 30.21275999 28.90075216 O 34.03577557 30.40730032 33.65655179 O 33.59358294 28.13630013 33.98003377 C 33.46622041 30.70171648 29.99376207 C 33.87802941 30.14034872 31.26611269 C 33.63945817 30.82166842 32.42992735 C 32.65892757 32.83275797 33.58425793 C 31.97621613 34.03788451 33.49571110 C 31.56452829 34.51973719 32.24469627 C 31.83581174 33.80087654 31.08649460 C 32.52560603 32.58906971 31.17890486 C 32.94403601 32.08819521 32.42527753 C 34.60103223 28.82013786 31.24761611 C 35.40990400 28.68751876 32.54816221 C 34.63136531 29.07577649 33.80190148 C 35.50292216 29.19426930 35.04465495 C 33.62934104 27.65647215 30.93743479 C 34.32641219 26.30226256 30.72678305 C 33.34411945 25.21789723 30.36071862 H 33.12820263 28.35922171 34.80342619 H 32.98354686 32.44463226 34.54770301 H 31.75948351 34.60831030 34.39787972 H 35.31917847 28.85868651 30.41213743 H 36.29027421 29.34308870 32.49189515 H 35.78148457 27.66443969 32.68622207 H 34.89321133 29.50550968 35.90453376 H 35.96065719 28.22385856 35.26925661 H 36.29351891 29.94007465 34.90095783 H 33.08765508 27.91673638 30.01768300 H 32.88525438 27.56751337 31.73899260 H 34.86150639 26.00364506 31.64080553 H 35.08269535 26.40326208 29.93216555 NAME = C12H12N5O3S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H12N5O3S/c1-21(19,20)12-14-11-10(17(18)15-12)13-8-16(11)7-9-5-3-2-4-6-9/h2-6,8,17H,7H2,1H3 # SMILES : CS(=O)(=O)c1[n]c2n(cnc2[n+](n1)[O-])Cc1ccccc1 # Smarts: Unknown # Reference code: POFVUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.95662089 33.29429805 26.02885546 O 17.57771656 36.56632368 23.28944302 O 17.64972280 37.91682795 25.42186954 N 16.08672385 33.75745889 26.19281219 N 16.50209089 34.81352879 25.42892628 N 18.68220857 34.91012064 26.49329208 C 17.72681864 35.28896942 25.64052630 C 19.87754493 36.79166564 24.55930012 H 20.22721277 35.88642687 24.05339234 H 20.28923447 36.87354287 25.56812151 H 20.11811043 37.68051514 23.96403090 N 18.89374298 33.17654885 28.20467881 N 16.83520184 32.24014764 28.00343892 C 18.24593948 33.87623354 27.21661969 C 17.99242458 32.22300821 28.63809337 C 16.98372781 33.26614560 27.12125314 C 20.21803609 33.48617042 28.75953837 C 19.74130266 36.56483787 30.95219843 C 19.84151534 35.74590266 29.82884721 H 18.24908275 31.53217388 29.43610849 H 19.50491930 37.62156745 30.83068778 H 19.67910063 36.16329518 28.83409207 C 20.14291779 34.38489722 29.97282774 C 20.34624516 33.86015525 31.25310549 C 20.24969211 34.68114119 32.37788322 C 19.94490850 36.03416375 32.22832696 H 20.78985742 33.95701669 27.94983965 H 20.70532793 32.53478775 29.00690289 H 20.58705806 32.80221372 31.37313060 H 20.41258806 34.26260025 33.37071504 H 19.86733750 36.67638190 33.10517563 NAME = C14H17F2NO4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H17F2NO4/c1-20-13(19)17-7-8(15)9-10(16)11(17)21-12(18)14(9)5-3-2-4-6-14/h7,9-11H,2-6H2,1H3/t9-,10+,11-/m1/s1 # SMILES : COC(=O)N1C=C(F)[C@@H]2[C@@H]([C@H]1OC(=O)C12CCCCC1)F # Smarts: Unknown # Reference code: POGVUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.89065853 13.92532070 16.86955869 H 7.67574203 11.38356412 17.51826644 H 5.90221848 14.05190708 18.80741447 H 4.92329312 14.57886718 17.44883174 H 6.83872134 14.44111438 15.89930063 H 6.56248627 12.89240364 16.68249105 C 6.36520477 16.05881220 18.13203981 H 5.70235125 16.51320046 18.88257789 H 6.24479385 16.64998149 17.20869036 C 9.80097127 11.34530008 17.20139640 C 9.20284953 13.49440682 16.09533612 C 8.38581242 13.96335289 17.31796186 C 8.63597804 13.04176916 18.55971840 C 9.96849048 13.25259432 19.20754415 C 11.06828508 12.55415875 18.91018945 C 12.20389281 10.85512109 17.65050867 C 8.58739598 11.59302314 18.09206380 C 13.17528666 9.18346914 16.31387890 C 8.76632454 15.43736106 17.60385340 O 9.34407260 14.17810720 15.11028907 O 9.72422154 12.21779025 16.04522511 O 13.25917565 11.05187548 18.22026901 O 12.00209053 9.94212112 16.66817405 N 11.02822159 11.54769316 17.93176420 F 8.60848946 10.70003102 19.16724865 H 9.80278403 10.33418529 16.78994969 H 7.84869404 13.20541303 19.30884154 H 12.02748260 12.69574452 19.39777066 H 12.85038225 8.51265847 15.51411231 H 13.53985037 8.61051693 17.17488449 H 13.97048924 9.84944984 15.95866441 H 9.80522677 15.48673224 17.95836334 H 8.74322374 15.96365196 16.63948725 H 7.91988833 15.68261981 19.59499653 F 10.01907611 14.19547634 20.18711924 C 7.82382280 16.13006053 18.59340253 H 8.13793848 17.17804411 18.70302966 NAME = C15H11NO4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H11NO4/c17-14(18)9-16-11-6-2-4-8-13(11)20-12-7-3-1-5-10(12)15(16)19/h1-8H,9H2,(H,17,18) # SMILES : OC(=O)CN1c2ccccc2Oc2c(C1=O)cccc2 # Smarts: Unknown # Reference code: POHGID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.12514415 26.03645672 17.77153981 C 21.38473636 24.94849476 16.46559360 C 21.79304940 25.90690117 17.40247251 C 20.88485918 26.80900194 17.95462903 C 19.54135474 26.74174992 17.59350974 C 19.10805981 25.77643275 16.67969325 C 20.02717021 24.90188686 16.11200022 C 22.31964400 24.07941127 15.69460558 H 21.25111981 27.55195665 18.66144849 H 18.83084074 27.44452602 18.02831612 H 18.05729842 25.71920794 16.39890877 H 19.72365930 24.17508848 15.36000549 O 22.91354419 20.95691230 15.81653865 H 22.69256147 20.07422962 15.46104476 H 24.51342950 21.66922759 17.81238888 C 24.82881223 22.73143805 19.65320716 H 25.27754415 21.86923509 20.14485619 O 24.35976536 20.83164919 14.07747600 N 23.48908139 23.61536706 16.28641322 C 23.82755184 23.70919562 17.66086283 C 23.66077504 24.90584633 18.37619681 C 24.40572340 22.61963292 18.33091652 C 24.35099191 22.84608945 15.39714310 C 23.88127353 21.45060135 15.00061107 H 24.47702616 23.39423632 14.45608871 H 25.33787775 22.74772674 15.86681661 C 24.07460769 25.01642139 19.70054701 C 24.67113473 23.93336133 20.34297730 H 23.93108220 25.97177866 20.20334956 H 25.00314854 24.02778579 21.37592178 NAME = C9H16N2O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C9H16N2O3/c1-9(2)13-4-7(14-9)5-3-6(5)11-8(10)12/h5-7H,3-4H2,1-2H3,(H3,10,11,12)/t5-,6+,7-/m1/s1 # SMILES : NC(=O)N[C@H]1C[C@H]1[C@H]1COC(O1)(C)C # Smarts: Unknown # Reference code: POKTEO10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.82166379 37.74286083 26.19130511 C 32.85500566 36.83877058 25.96095500 H 30.97880186 37.29833001 26.53571404 H 31.66099810 38.49386273 25.52922365 O 36.29586487 36.18721848 29.45183431 C 36.16647599 36.22078436 25.79980904 C 35.64408444 35.74842776 28.26040389 C 38.68474149 35.68123600 29.34191799 H 35.92199638 34.70959996 28.00113862 H 34.56102546 35.79902439 28.40897756 H 38.44668093 34.73215493 28.84644537 H 39.64524598 36.04347005 28.95364230 H 34.75246184 35.71775834 24.17264022 H 36.60208706 35.22749104 25.68242459 H 38.78251814 35.50426982 30.42043798 O 37.52736589 36.92673455 27.64446705 N 33.92244742 37.35422007 25.25574576 C 35.02118986 36.52908925 24.85196202 C 37.58344021 36.70344994 29.06880780 C 36.36014279 37.18154306 24.65084190 C 36.16804871 36.72491479 27.21193049 H 33.86665102 38.29075314 24.87450225 H 36.96392130 36.87617423 23.79909424 H 36.44787092 38.23650802 24.91166596 H 38.77231175 38.44840547 29.55587724 H 37.00917433 38.73300419 29.52576295 H 35.61036351 37.67759503 27.27814378 C 37.79382960 38.02072161 29.80776586 H 37.74655162 37.86021622 30.89243382 NAME = C24H15N3S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C24H15N3S/c1-2-8-16(9-3-1)27-23-17-10-4-6-12-19(17)25-14-21(23)28-22-15-26-20-13-7-5-11-18(20)24(22)27/h1-15H # SMILES : c1ccc(cc1)N1c2c(cnc3c2cccc3)Sc2c1c1ccccc1nc2 # Smarts: Unknown # Reference code: KAXKUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.59166606 30.87052689 40.91271827 S 31.73320638 33.51232500 41.75125442 N 32.38127883 33.51232500 44.67208196 C 32.47960590 34.84048691 42.64151880 C 32.47960590 32.18416309 42.64151880 C 32.76498408 34.70237156 43.98990899 C 32.76498408 32.32227844 43.98990899 C 32.83134050 36.04281978 41.97426517 C 32.83134050 30.98183022 41.97426517 H 31.06499084 31.35275295 45.60184795 H 31.06499084 35.67189705 45.60184795 H 29.11320025 31.36044655 47.08585408 H 29.11320025 35.66420345 47.08585408 H 28.11171062 33.51232500 47.86495788 C 31.23553814 33.51232500 45.51428433 C 30.65616112 32.30332740 45.93568242 C 30.65616112 34.72132260 45.93568242 C 29.54437416 32.31217674 46.77511238 C 29.54437416 34.71247326 46.77511238 C 28.98083916 33.51232500 47.20881227 H 34.66780497 28.15049050 43.90192363 N 33.43135648 37.05501156 42.56288169 N 33.43135648 29.96963844 42.56288169 C 33.48531200 35.74085274 44.64371695 C 33.48531200 31.28379726 44.64371695 C 33.77645304 36.91954490 43.87840585 C 33.77645304 30.10510510 43.87840585 C 34.46201370 37.98969978 44.50340062 C 34.46201370 29.03495022 44.50340062 H 33.69139207 34.77117378 46.56913375 H 33.69139207 32.25347622 46.56913375 H 34.90617724 36.66221017 47.60595142 H 34.90617724 30.36243983 47.60595142 H 35.38366290 28.29992741 46.29277324 C 33.90699789 35.67020112 45.99434482 C 33.90699789 31.35444888 45.99434482 C 34.58036249 36.72762197 46.56805910 C 34.58036249 30.29702803 46.56805910 C 34.85434410 37.89674407 45.82173250 C 34.85434410 29.12790593 45.82173250 H 34.66780497 38.87415950 43.90192363 H 35.38366290 38.72472259 46.29277324 NAME = C18H12Br2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18H12Br2/c19-17-7-3-1-5-15(17)13-9-11-14(12-10-13)16-6-2-4-8-18(16)20/h1-12H # SMILES : Brc1ccccc1c1ccc(cc1)c1ccccc1Br # Smarts: Unknown # Reference code: PORRAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.45270132 22.14142225 30.97192548 Br 41.23235510 23.98719026 32.85350662 C 42.99760566 23.87431102 32.12545355 C 43.48870356 28.05480138 35.26880916 C 43.49157514 25.67291822 34.78133447 H 43.39360721 24.64508807 35.12906711 C 43.34727541 26.72276292 35.68386081 H 43.13922995 26.50895886 36.73247586 C 43.28514744 29.16127148 36.23698584 C 41.77502832 30.30533295 37.78601901 H 40.79330293 30.37618840 38.25313677 C 42.03665593 29.28766786 36.87271498 H 41.25756190 28.56890870 36.61773994 C 42.77050064 31.23331626 38.09184830 H 42.58084167 32.03685336 38.80301657 C 44.49669936 22.74578374 30.60975170 H 44.68635833 21.94224664 29.89858343 C 43.77849645 25.92429862 33.43279084 C 43.77562486 28.30618177 33.92026553 H 43.87359279 29.33401193 33.57253289 C 43.91992460 27.25633708 33.01773919 H 44.12797005 27.47014114 31.96912413 C 43.98205256 24.81782852 32.46461416 C 45.49217167 23.67376705 30.91558098 H 46.47389706 23.60291160 30.44846322 C 45.23054406 24.69143214 31.82888502 H 46.00963810 25.41019130 32.08386005 Br 46.03484490 29.99190974 35.84809338 C 44.26959434 30.10478898 36.57614645 C 44.02284342 31.13088255 37.48849500 H 44.81449868 31.83767775 37.72967452 NAME = C13H15N4O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H15N4O2/c1-3-19-13(18)9(8-14)12-16(2)10-6-4-5-7-11(10)17(12)15/h4-7,12H,3,15H2,1-2H3 # SMILES : CCOC(=O)[C]([C@H]1N(C)c2c(N1N)cccc2)C#N # Smarts: Unknown # Reference code: PORVUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 12.39246997 14.02085436 12.93172913 C 11.77363204 15.57487266 14.90081072 C 12.08912587 14.71595235 13.82264818 C 10.44427703 16.15307070 14.99493059 C 8.30916365 16.28347063 13.95279720 C 7.63237340 15.76449744 12.70226499 H 7.82584440 15.91532913 14.86915637 H 6.58625870 16.09797898 12.68178149 H 7.64529973 14.66770540 12.67261902 H 8.13086763 16.13813808 11.79892994 O 10.01111736 16.84217641 15.92690279 N 12.34996458 18.19826763 16.42267552 H 12.59743193 18.54730131 15.49115682 H 11.33484318 17.99370080 16.41257635 H 8.30785557 17.38226827 13.99751108 N 13.73020226 14.90932036 16.28581029 C 12.76841542 15.80572816 15.88498553 C 14.56396690 15.50932754 17.22598579 C 13.75966325 13.49393638 15.94952384 H 12.73646722 13.13655329 15.79748916 H 14.33305057 13.30666834 15.03361576 H 14.20825289 12.94983448 16.78749987 C 16.28044391 15.91196551 18.82411548 C 15.67869358 15.03757652 17.91576840 H 17.15398353 15.57705333 19.38163158 H 16.07334371 14.03619095 17.75362376 N 12.98380970 16.96415048 16.59614899 C 14.07463439 16.80868154 17.43970620 C 14.67301632 17.68519998 18.33764583 C 15.78943367 17.21081251 19.02879662 H 14.27726247 18.68811054 18.48049905 H 16.29149273 17.86408057 19.74107864 NAME = C23H15IO:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C23H15IO/c24-20-15-18-13-7-8-14-19(18)22(21(20)16-9-3-1-4-10-16)23(25)17-11-5-2-6-12-17/h1-15H # SMILES : O=C(c1c(c2ccccc2)c(I)cc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: KECNOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.35638511 39.78339757 43.37212143 C 23.85656738 36.25958455 43.41856791 H 23.90404156 36.29501020 42.33061649 C 23.64286456 35.04597256 44.07274764 H 23.51607584 34.13412954 43.48941572 C 23.64713072 40.96990199 42.73759942 H 22.90412612 41.76469746 42.68521132 O 26.79975130 37.13864380 41.86365472 H 27.88386320 39.53652691 41.56321035 C 25.87902873 40.11751366 42.16576812 C 25.54280041 38.90725083 42.83931655 C 24.30556095 38.72531953 43.45452687 C 26.54883291 37.77579116 42.87988980 C 27.21576665 37.48314363 44.18026423 C 27.81557293 36.22935549 44.36875880 H 27.76527154 35.50225416 43.55911686 C 28.44240308 35.92976508 45.57349336 H 28.89142556 34.94826856 45.72501762 C 28.49487964 36.88706828 46.59199964 H 28.98976901 36.65201188 47.53447670 C 27.91323294 38.14284604 46.40492828 H 27.96047938 38.89057836 47.19636248 C 27.26544518 38.43685779 45.20728058 H 26.79865849 39.41087215 45.06138149 C 24.01931351 37.44184086 44.15283840 C 23.59720625 34.99943465 45.46594621 H 23.43779153 34.04998148 45.97687371 C 23.75936273 36.17372373 46.20488232 H 23.73165410 36.14327071 47.29396195 C 23.96447409 37.38689535 45.55329437 H 24.10319538 38.30076205 46.13043653 C 24.91067517 41.17270709 42.13184489 C 25.23682373 42.39424861 41.48724592 H 24.49106574 43.18989888 41.46331675 C 26.47179288 42.57230332 40.90429814 H 26.71312522 43.51435375 40.41226506 C 27.43064105 41.53384478 40.94078147 H 28.40454389 41.68277059 40.47503194 C 27.14269139 40.33407144 41.55508201 NAME = C9H7N3O2:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H7N3O2/c13-12(14)9-4-2-8(3-5-9)11-7-1-6-10-11/h1-7H # SMILES : O=N(=O)c1ccc(cc1)n1cccn1 # Smarts: Unknown # Reference code: SORBEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.82152382 18.53431046 31.20138399 C 20.58397911 18.32616219 31.14357420 C 19.95080666 19.44678808 30.58350375 C 20.71548944 20.45825996 29.98092943 C 16.55459586 18.92325412 31.09246544 C 16.43979376 20.18267914 30.45641270 C 17.73645686 20.54972209 30.17615182 H 19.97307943 17.55495379 31.60428402 H 15.76738157 18.28210038 31.47612737 H 20.24102842 21.33146406 29.53966417 H 15.54071764 20.74421084 30.23411279 H 18.12961508 21.43662122 29.69707891 O 24.69418450 18.11862456 30.95938647 O 24.80855206 20.03878947 29.91764876 N 24.18134340 19.12171780 30.45597719 C 22.71316915 19.23314973 30.50068342 C 21.96659935 18.22005911 31.10140282 C 22.09881861 20.35125485 29.94012653 H 22.47928694 17.36160676 31.52872655 H 22.71147155 21.12200780 29.47899776 NAME = C18H21IN2O6:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H21IN2O6/c1-2-4-13(19)16-15-14(5-3-10-20(15)18(23)27-16)26-17(22)11-6-8-12(9-7-11)21(24)25/h6-9,13-16H,2-5,10H2,1H3/t13-,14-,15-,16-/m0/s1 # SMILES : CCC[C@@H]([C@@H]1OC(=O)N2[C@H]1[C@H](CCC2)OC(=O)c1ccc(cc1)N(=O)=O)I # Smarts: Unknown # Reference code: KEDQIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.65662543 54.15397216 47.65126486 C 35.13447800 53.85199420 47.92264449 C 35.56754765 51.41777118 48.04468817 H 33.27654231 53.44000296 46.90449376 H 35.70342180 53.73359256 46.99294600 I 35.27118956 51.45032048 53.16279722 O 35.25754629 50.38425207 48.91238702 O 32.33401313 52.64115577 50.87136753 O 30.53094000 51.63171330 49.91329993 O 27.63883098 51.46624401 56.23406905 O 29.42626832 52.40348330 57.07434373 N 35.27485044 52.61049203 48.66807210 N 28.76719411 51.95025394 56.13760539 C 34.81765005 50.92362608 50.18816849 C 34.49424160 52.40062342 49.87546528 C 33.01197055 52.68392795 49.59295842 C 32.82741214 54.05255872 48.93905517 C 35.94389749 50.69566230 51.20343782 C 36.37596168 49.24028846 51.30975311 C 31.09609156 52.07684323 50.89310111 C 30.52503717 52.06746466 52.27249049 C 31.22989950 52.56787890 53.37688664 C 30.65755994 52.53056905 54.64390078 C 29.38124807 51.99093315 54.78575564 C 28.66074557 51.48743038 53.70426426 C 29.24190500 51.52866712 52.44262980 H 33.92172904 50.36134087 50.48597697 H 34.83292658 53.06270845 50.68845143 H 32.58956736 51.89780697 48.94873118 H 33.13728373 54.83103576 49.65585403 H 31.76096666 54.21018428 48.72886101 H 35.59495636 54.66582600 48.50585526 H 36.79643969 51.34850394 50.97086961 H 35.53873183 48.63358582 51.69156922 H 36.55520588 48.90085179 50.27599358 H 32.22781305 52.97689687 53.23921041 H 31.17920932 52.90816104 55.51992809 H 27.66779517 51.07556528 53.86699606 H 28.71501101 51.14475369 51.57069133 H 33.55630467 55.15756272 47.21483327 C 38.05554070 47.52027744 52.13796594 H 38.96196823 47.36498247 52.73744012 H 38.26429945 47.16287813 51.11957398 H 37.26691713 46.87984397 52.55823897 C 37.63556875 48.99034712 52.14069170 H 37.46774342 49.32624926 53.17536315 H 38.45560655 49.61194932 51.74564023 NAME = C15H17NO3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H17NO3/c17-11-6-7-12-14(18)13(8-11)16(15(12)19)9-10-4-2-1-3-5-10/h1-5,12-14,18H,6-9H2/t12-,13+,14-/m0/s1 # SMILES : O=C1CC[C@H]2[C@@H]([C@@H](C1)N(C2=O)Cc1ccccc1)O # Smarts: Unknown # Reference code: POWKIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.84868382 20.08951043 18.80759251 C 10.66516072 20.43876575 17.55883731 C 9.74630670 20.48697564 16.32300763 C 8.50739029 21.40276424 16.45824501 C 8.87647957 22.86441795 16.66705167 C 9.24670371 23.33634969 18.07376595 C 10.23463701 22.43153215 18.84801777 C 11.29819851 21.78383840 17.92663994 O 8.89361419 23.64884778 15.73278903 H 11.44719502 19.68492135 17.40639376 H 11.49641469 22.41759715 17.04480163 H 9.39217142 19.46666001 16.12336730 H 10.33451839 20.80259400 15.44860897 H 7.87905785 21.04772639 17.28918323 H 7.92149262 21.34706461 15.53279154 H 8.31471822 23.42806275 18.65571267 H 9.66292949 24.34677785 17.97175699 C 8.88668799 21.33565370 20.72451968 C 9.72943201 21.85564053 21.86971057 C 9.24242335 22.85796685 22.71427797 C 10.01229766 23.32924755 23.77993433 C 11.01175804 21.33801333 22.09969934 N 9.61698982 21.27007854 19.47429212 H 10.72368818 23.04464669 19.62209536 H 8.24860994 23.27373411 22.53688285 H 9.61821553 24.11004173 24.43050409 H 8.54916196 20.30546690 20.91683888 H 7.98494641 21.96053447 20.61378214 O 12.51244769 21.49216783 18.61894485 H 12.87777391 22.32295785 18.96159515 C 11.28559092 22.80609688 24.00508430 C 11.78343635 21.81047307 23.16005857 H 11.89009837 23.17387774 24.83400664 H 12.77787771 21.39750757 23.33015668 H 11.40776822 20.56823227 21.43633632 NAME = C17H15N3O4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H15N3O4/c1-20-12(6-10-4-2-3-5-13(10)20)9-18-19-17(24)11-7-14(21)16(23)15(22)8-11/h2-9,21-23H,1H3,(H,19,24)/b18-9+ # SMILES : O=C(c1cc(O)c(c(c1)O)O)N/N=C/c1cc2c(n1C)cccc2 # Smarts: Unknown # Reference code: POWXEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.94588266 20.06941581 26.41797110 O 6.59634059 19.94313369 28.62363283 H 7.09538578 19.12164600 28.77516270 O 7.26721468 21.41502802 30.88402683 H 6.60586912 20.71853670 30.71471163 O 10.19050308 25.00654207 27.09930836 C 10.11264844 24.37716699 28.14184554 C 9.19020954 23.20570202 28.33084744 C 8.83845483 22.49882799 27.17648538 H 9.22326543 22.81579362 26.20948211 C 7.98320545 21.40318799 27.27492165 C 7.49369699 21.01533875 28.52971439 C 7.80410429 21.75487603 29.67658560 C 8.66492145 22.84891993 29.58235393 H 8.85000146 23.43517379 30.48128643 N 10.88574463 24.65853815 29.26538805 H 10.86014288 24.00124429 30.04995702 N 11.74734634 25.69322448 29.29067735 H 14.45984759 25.14389312 32.55059609 C 12.47615834 25.81620108 30.35415830 H 12.38386209 25.09748131 31.18710510 N 14.20904939 27.03387114 31.63558185 C 14.17657472 26.17624932 32.80140876 H 14.89270208 26.55169713 33.53769558 H 13.18209241 26.17178248 33.27001964 C 15.02265396 28.13659749 31.47777004 C 15.97600243 28.69305248 32.33900022 H 16.19072842 28.26587588 33.31816343 C 16.65478232 29.82607430 31.90418596 H 17.40220686 30.27977406 32.55451555 C 16.39708913 30.40014144 30.64063161 H 16.95119671 31.28824254 30.33793837 C 15.45371940 29.85144671 29.78550436 H 15.25691554 30.29732314 28.81051188 C 14.74697446 28.70333106 30.19339205 C 13.74349360 27.90254811 29.59128226 H 13.28663159 28.02836560 28.61638365 C 13.42717867 26.88805545 30.48558331 NAME = C17H16O4(3):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16O4/c1-20-12-21-16-10-6-5-9-14(16)15(17(18)19)11-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,18,19)/b15-11- # SMILES : COCOc1ccccc1/C(=C/c1ccccc1)/C(=O)O # Smarts: Unknown # Reference code: PUBLOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.97110182 11.95242497 11.85599744 H 13.66078184 10.96762761 12.24412533 H 13.09534492 12.59516883 11.68335316 H 14.21585752 14.37061096 11.02794523 C 15.72698758 10.92117976 10.65804246 H 16.10514143 10.86835861 9.63227239 H 16.52777972 11.25728541 11.33191386 H 15.38346738 9.92005057 10.97199854 O 14.77467657 12.47600274 12.91608073 C 15.19997774 13.77847214 12.86100358 C 14.82628209 14.68937496 11.86907377 C 16.04476350 14.17444924 13.92334476 C 16.46629959 13.20913320 14.95795257 C 16.90019838 11.85892757 14.46778572 O 17.70342189 11.67974606 13.57085994 O 16.30353242 10.83274348 15.13052115 H 16.69165184 10.01907056 14.75407811 C 16.52598867 13.56900003 16.26494592 H 16.10885747 14.55044775 16.50837145 C 17.08136780 12.84246110 17.40645989 C 18.21117044 12.00849484 17.31014213 H 18.72560836 11.90339881 16.35512871 C 18.70584393 11.34767905 18.43108868 H 19.58723695 10.71317229 18.33671359 C 18.09035475 11.50830294 19.67496180 H 18.48151322 10.99126334 20.55097596 C 16.98423348 12.35280526 19.79252471 H 16.50538183 12.49544557 20.76128055 C 16.49468591 13.02125965 18.67365133 H 15.63267035 13.68300231 18.77028077 C 15.25964599 16.01342436 11.94773136 H 14.96449061 16.71596347 11.16846905 C 16.07692852 16.43086362 12.99728944 H 16.43095956 17.45969687 13.04655966 C 16.47051958 15.50977364 13.96536709 H 17.15188242 15.81236077 14.76039489 NAME = C6H6N12O12:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H/t1-,2+,3+,4-,5-,6+ # SMILES : O=N(=O)N1[C@@H]2N([C@@H]3[C@H]1N(N(=O)=O)[C@@H]1N([C@H]2N(N(=O)=O)[C@@H]1N3N(=O)=O)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: PUBMUU03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.48421920 24.97388189 24.99068707 N 19.32905275 24.56808070 25.77183902 O 18.87562767 28.51529637 31.26324393 O 15.49328568 26.45652391 29.11581754 O 15.85890256 26.37840461 26.95408416 O 17.62949406 23.32741616 30.02970522 N 18.71671896 27.77847810 29.16297265 N 17.59402291 26.00867233 28.37160860 N 19.23684481 28.68808088 30.10545862 N 16.18845902 26.33529084 28.12521274 N 18.46547262 23.35535463 29.13462732 C 18.53509857 26.37029547 27.29066873 C 18.14258758 26.50976224 29.61952713 C 19.24394084 25.48099486 30.16148490 H 17.97572673 26.62144952 26.38495271 H 17.35959898 26.66485255 30.36281928 H 19.00280791 25.15432323 31.17378314 O 20.12741892 23.66049177 25.62096305 O 19.95661190 29.56959374 29.65784823 O 22.94565085 27.69277495 27.85667916 O 21.47509089 29.03562539 26.93116320 O 22.66897325 25.80300601 30.87026694 O 20.98848631 25.38181749 32.21615458 N 19.42751655 25.28565046 27.00756129 N 19.46091852 24.34482374 29.26162702 N 20.76094690 27.17447696 27.97020076 N 20.55224049 26.10920526 30.10705994 N 21.81723684 28.05162820 27.56250113 N 21.48971744 25.70379318 31.15579763 C 19.38324821 27.58218394 27.86725583 C 21.05033837 25.98870515 28.72064576 C 20.23379716 24.78215094 28.08985727 H 19.33420944 28.47838083 27.24435607 H 22.13171799 25.82498764 28.73137237 H 20.87215389 23.98461113 27.70253336 NAME = C18H11FN4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H11FN4/c19-14-5-3-12(4-6-14)17-16(13-7-10-20-11-8-13)22-15-2-1-9-21-18(15)23-17/h1-11H # SMILES : Fc1ccc(cc1)c1nc2ncccc2nc1c1ccncc1 # Smarts: Unknown # Reference code: PUFNUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.71764378 26.40844737 21.34838657 C 20.85637370 26.82816701 20.06581912 C 19.73506332 27.28598449 19.33651719 N 22.33887384 27.40575620 18.20475236 C 22.14189216 26.87388083 19.44012447 N 23.21795233 26.34008067 20.06400705 C 23.06363865 25.84839800 21.28461305 C 25.52401998 25.63507345 21.57938807 H 25.62536326 26.53002729 20.96767455 C 21.79830513 25.98019311 21.98067997 C 21.62413675 25.70134111 23.42789835 C 22.54831011 26.13365395 24.38823435 H 23.45235318 26.66761594 24.09855894 C 22.29117385 25.87753763 25.73375831 H 22.99570522 26.21495504 26.49766984 N 21.20897229 25.22296023 26.17870708 C 20.32579077 24.82016224 25.25328856 H 19.44564924 24.29256203 25.62896054 C 20.47796007 25.04030312 23.88575496 H 19.72169470 24.70507793 23.17754676 C 24.23649223 25.14633940 21.85426464 C 24.10520204 23.97045187 22.61100110 H 23.11878032 23.55583012 22.81246743 C 25.22662537 23.30441203 23.09675049 H 25.13782769 22.38583749 23.67383198 C 26.48347845 23.83462528 22.82661432 C 26.65428959 24.99110153 22.07271295 H 27.65695106 25.36811333 21.87855216 F 27.57816824 23.19927196 23.30843587 C 19.94406461 27.79171763 18.07375828 H 19.11864358 28.16306351 17.46735728 C 21.26756205 27.84444020 17.56609336 H 21.44334134 28.27108060 16.57448600 NAME = C17H12BrN3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H12BrN3/c18-11-6-4-10(5-7-11)16-13-3-1-2-12(13)14(8-19)17(21)15(16)9-20/h4-7H,1-3,21H2 # SMILES : N#Cc1c(c2ccc(cc2)Br)c2CCCc2c(c1N)C#N # Smarts: Unknown # Reference code: PUHJUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.51635067 19.56746298 29.92388869 H 29.50046406 19.06568115 32.08851741 C 29.87405825 24.69175702 31.51561117 H 29.00395948 24.05234655 31.36937867 C 29.94275336 25.90827963 30.84048682 H 29.14336384 26.21281346 30.16785554 C 30.69017314 21.78961979 32.40571273 C 30.63317035 21.54551457 30.91342032 H 31.31127364 22.19553002 30.34538175 C 30.98599464 20.04606640 30.79126413 H 32.07392903 19.93496475 30.67938905 C 30.54567186 19.41809262 32.13198410 H 31.15147078 18.55339269 32.43347867 C 30.80737178 22.99469201 33.10652072 C 30.86765164 22.94910004 34.52199082 C 30.81045867 21.71977194 35.23929058 C 30.69680392 20.51466291 34.48935800 C 30.64639935 19.27921688 35.18637241 C 30.64554186 20.57122983 33.09271930 H 30.90973845 22.55911532 37.12044441 H 30.77862094 20.82200645 37.09517130 N 30.87139522 21.69566479 36.59354975 N 30.60553015 18.28974078 35.80462849 Br 31.15640898 28.39405393 30.11616753 C 31.04751161 26.73442849 31.04266367 C 32.07246964 26.36542950 31.91192471 H 32.93010729 27.01814479 32.06149241 C 31.98460492 25.15042346 32.58781178 C 30.88910769 24.29450975 32.39878690 H 32.78871667 24.86109646 33.26371601 C 30.95332480 24.13221854 35.30383489 N 31.02070131 25.03929515 36.03618696 NAME = C14H13N3O2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H13N3O2/c1-19-13-7-3-2-5-11(13)10-16-17-14(18)12-6-4-8-15-9-12/h2-10H,1H3,(H,17,18)/b16-10+ # SMILES : COc1ccccc1/C=N/NC(=O)c1cccnc1 # Smarts: Unknown # Reference code: PUJHAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.29142182 30.70360052 30.15634239 C 27.38109030 34.64275722 33.78525546 H 26.39380460 34.67230451 34.24514751 C 27.54376246 34.99449210 32.44252322 H 26.68361724 35.29363033 31.83884935 N 33.14330366 32.91540312 34.51498100 N 31.98117261 33.29530789 33.94195118 N 28.72912511 35.00103847 31.81781589 O 35.87787643 31.25277525 32.05293784 O 30.97693693 33.95449979 35.90616810 C 35.30824789 31.92862387 34.24458274 C 36.25688965 31.35067933 33.36271351 C 36.87746146 31.62751684 36.08309621 H 37.11875792 31.73468070 37.13966999 C 35.64588811 32.05501899 35.60259316 H 34.90800591 32.50005554 36.26897420 C 34.02017609 32.37304588 33.73596420 H 33.82280475 32.22955155 32.66230178 C 30.94180460 33.82767505 34.69159214 C 29.74652952 34.22694807 33.87514221 C 28.50074558 34.25949184 34.51322749 H 28.44322228 33.98753752 35.56677976 C 29.79807747 34.62540781 32.53075393 H 30.75272910 34.68271954 31.99885705 H 37.03569732 29.63739475 31.38763312 H 31.83266295 33.11680107 32.94493390 H 37.72715463 31.26587087 31.06696440 C 37.49712416 30.91992002 33.84781136 H 38.22974466 30.47582422 33.17802053 C 37.80108176 31.05998360 35.20236389 H 38.77049937 30.72037648 35.56692705 NAME = C13H15N5O2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H15N5O2S/c1-3-20-13(19)16-12(21)15-11-14-10(17-18-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H3,14,15,16,17,18,19,21) # SMILES : CCOC(=O)NC(=S)N[C]1N[N]C(=N1)c1ccc(cc1)C # Smarts: Unknown # Reference code: PUJJIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.52805899 21.47565050 25.35439288 H 17.57635935 20.66480999 24.61503830 H 18.36377828 22.16165971 25.16119691 C 16.19150437 22.18130254 25.34705285 H 15.37065082 21.48169949 25.54848610 H 16.02317845 22.62993091 24.35933609 H 16.16011513 22.98268536 26.09577422 C 26.16289664 15.86637498 28.31182531 H 25.90192509 15.61214393 29.33829620 C 29.03029710 15.28893302 25.86445296 H 29.88192128 15.61314737 26.47975307 H 29.07105377 14.19072419 25.81420593 C 27.72386828 15.76000065 26.44507368 C 27.36813495 15.44200787 27.76594787 H 28.05242837 14.84989295 28.37652168 S 19.68314973 18.51358395 30.36040905 O 19.73854899 20.07794723 26.02796865 N 23.08477912 17.82716810 27.39983751 N 22.40868563 17.41260977 29.45412062 H 21.82461163 17.40721154 30.29133784 N 23.61889533 16.81096891 29.36735282 N 20.96448871 18.72169230 27.97669146 H 20.91392493 19.10226801 27.01690939 N 18.89749221 19.73501222 28.16083140 H 18.10263309 19.92845132 28.76273065 C 25.61192355 16.95269048 26.22770166 H 24.92024769 17.54523777 25.63058010 C 25.26613384 16.63005533 27.54653688 C 23.99407136 17.08496291 28.10972446 C 22.11019724 18.00922598 28.27837173 C 19.90312226 18.98303573 28.77402023 C 18.86074990 20.22755438 26.86829719 H 29.18134421 15.67583077 24.84923565 C 26.82341432 16.52188069 25.69077979 H 27.07568490 16.78395122 24.66181491 NAME = C18H14N2O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H14N2O/c21-14-12-18(16-9-5-2-6-10-16)20-13-11-17(19-20)15-7-3-1-4-8-15/h1-14H/b18-12+ # SMILES : O=C/C=C(/n1ccc(n1)c1ccccc1)\c1ccccc1 # Smarts: Unknown # Reference code: PUJNEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.70575126 35.29193750 40.37958704 C 14.60125975 35.51913460 41.25767525 H 14.42345894 35.09888405 42.23983495 C 16.86971454 34.42311802 40.57779662 H 17.75025134 34.90610256 38.67188866 C 14.41569279 38.80751138 36.29701264 H 13.32825161 39.04868502 36.22472439 O 15.19828083 39.21623729 35.44636999 H 8.84577653 39.17588695 38.79565646 N 14.39578068 36.67076479 39.38690210 C 13.78853373 36.40098290 40.59525400 H 12.85207201 36.86678451 40.87402597 C 13.96345007 37.57387996 38.40172952 C 12.55090625 38.01405617 38.52200259 C 12.24571991 39.36370414 38.74871729 H 13.05769911 40.08313766 38.85095972 C 10.91779663 39.77813729 38.84900760 H 10.69241361 40.82923205 39.02689571 C 9.88315397 38.85067077 38.72107068 C 10.17943984 37.50417789 38.49567284 H 9.37450331 36.77777682 38.38672448 C 11.50485785 37.08520514 38.40230193 H 11.73688674 36.03585410 38.21984249 C 14.81811384 37.98154986 37.42569813 H 15.85288923 37.64329900 37.45216000 C 17.01923331 33.67270473 41.75551703 H 16.26325792 33.73039021 42.53830405 C 18.12894690 32.84982647 41.93882650 H 18.22846290 32.27501580 42.85950970 C 19.10872889 32.76170207 40.94880126 H 19.97659749 32.11828860 41.09211170 C 18.96939120 33.50419911 39.77267471 H 19.73047711 33.44109497 38.99488807 C 17.86278039 34.32668914 39.58679857 NAME = C17H15FO2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15FO2S/c1-10-8-11(2)16-15(9-10)20-12(3)17(16)21(19)14-6-4-13(18)5-7-14/h4-9H,1-3H3/t21-/m0/s1 # SMILES : Cc1cc(C)c2c(c1)oc(c2[S@@](=O)c1ccc(cc1)F)C # Smarts: Unknown # Reference code: PUJPOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.26272445 36.59777045 34.91996026 H 44.78098963 37.32248622 33.38516033 H 45.82798364 36.15933889 34.20714110 F 47.72453091 45.79625743 32.81428405 O 45.60434626 40.13723126 38.18702300 C 47.43676972 41.23451441 37.44933809 C 47.09927281 40.23296278 36.45065648 C 47.62203424 39.78690816 35.21727543 C 46.94114108 38.73696470 34.59665593 H 47.33031308 38.37013331 33.64439705 C 45.79015366 38.11729315 35.12510180 C 45.95891395 39.59572341 36.96849313 C 45.28250067 38.55557483 36.34973935 H 44.40443205 38.10215485 36.80764841 C 46.51761297 41.12082807 38.46493197 C 47.06571737 43.80495812 35.77474226 H 46.22190235 43.47099713 36.37847118 C 46.84455233 44.61539274 34.66292183 H 45.84280241 44.93399891 34.37962472 C 46.32685322 41.83151996 39.75064019 H 45.36834061 42.37024868 39.76556580 H 46.31684459 41.11774488 40.58630967 H 47.13486790 42.55288686 39.91036881 S 48.73869693 42.43624581 37.58452320 O 50.08156560 41.80565422 37.36679039 C 48.84218436 40.38624619 34.57977775 H 48.60491209 41.34775687 34.10142596 H 49.63014592 40.58272921 35.31915253 H 49.23946314 39.71922091 33.80508632 C 48.36513953 43.40227690 36.08968195 C 47.93867838 45.01018916 33.89782441 C 49.23911647 44.62505554 34.20169210 H 50.06363720 44.95406058 33.57133827 C 49.45041344 43.81311320 35.31646339 H 50.44984008 43.46842450 35.58093656 NAME = C16H13NO5S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H13NO5S/c1-22-12-6-4-5-11(9-12)14(18)10-17-16(19)13-7-2-3-8-15(13)23(17,20)21/h2-9H,10H2,1H3 # SMILES : COc1cccc(c1)C(=O)CN1C(=O)c2c(S1(=O)=O)cccc2 # Smarts: Unknown # Reference code: PUJVOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 28.73532008 31.79478792 37.00465199 O 28.77787944 30.37751160 36.70745493 O 27.56969244 32.33115685 37.67124556 O 24.61433619 32.65825365 30.81575806 N 29.05952868 32.67351166 35.57357080 C 30.24887804 32.34592888 37.74097496 C 30.25402698 33.38913783 35.56455172 C 28.07058051 32.79486375 34.53095621 H 28.59634904 32.80229980 33.56413352 H 27.41936453 31.91000730 34.54847962 C 27.23783510 34.09146688 34.66029185 C 25.84745237 33.38313425 32.66551644 H 26.42180992 32.46768476 32.53302144 C 24.79824043 33.61943558 31.76704901 C 23.55933460 32.84368056 29.87550783 H 23.59238476 31.97006899 29.21760609 H 23.70777572 33.75598728 29.27636877 H 30.16248902 31.37121163 39.67246770 O 30.64580999 34.05285684 34.61970535 O 27.50247209 34.90438430 35.52649200 C 26.12989861 34.30119067 33.68129727 C 24.02694506 34.78192663 31.89038284 H 23.20666123 34.98492874 31.20533121 C 24.31641290 35.69544755 32.91098457 H 23.71064095 36.59716857 33.00012771 C 25.35514146 35.46856577 33.80187790 H 25.59027511 36.17113235 34.59879064 C 32.17362377 33.71155521 37.24662417 C 30.94794517 33.17378574 36.86397857 C 30.72429482 32.02108351 39.00372617 C 31.95410496 32.56776868 39.38245700 H 32.35883345 32.34049544 40.36809761 C 32.66922347 33.40217730 38.51482893 H 33.62470549 33.81537370 38.83605622 H 32.71606419 34.35926233 36.55919793 NAME = C18H14N2O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H14N2O3/c21-16(13-7-3-1-4-8-13)19-15-11-12-20(18(15)23)17(22)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,21) # SMILES : O=C(c1ccccc1)NC1=CCN(C1=O)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: PUKJAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.49595262 43.05837526 48.61956544 C 41.50211101 46.31122475 49.07132969 H 40.77570205 46.33253136 48.24282863 C 42.50683894 45.21427646 48.93892901 H 43.16931716 45.10179909 48.08871219 C 45.50617155 40.60873282 49.62382883 C 46.12845561 39.50031542 50.19094062 H 46.67073838 38.79926509 49.55676846 C 46.06076103 39.28835043 51.57028096 H 46.55142884 38.42309028 52.01575117 C 45.37016420 40.19213181 52.37958274 H 45.32844162 40.04038947 53.45782955 C 44.73868293 41.29813242 51.81224582 N 40.81642168 46.02091435 50.33402953 N 43.15247891 43.31271771 50.44423445 H 42.83841850 42.94440757 51.34084061 O 41.15805267 44.42769846 52.06178965 C 42.45085517 44.42296217 50.03033948 C 41.40734513 44.90993314 50.96672930 C 39.91641824 46.97590433 50.85386139 C 38.99602032 46.57696035 51.95379689 C 37.76658169 47.25183369 53.92773176 C 37.12668446 46.01022096 53.95201437 H 36.39988540 45.78644247 54.73294100 C 37.41312982 45.05720834 52.97241239 H 36.90507199 44.09332863 52.98208012 C 38.35380165 45.33230409 51.98302372 H 38.57647002 44.58351687 51.22487451 C 44.16065286 42.68177925 49.73913761 C 44.79631035 41.51271582 50.42664983 H 44.23187874 42.00479284 52.47081824 H 41.96211796 47.31085259 49.11124280 O 39.88718703 48.09457935 50.35741823 C 38.68451786 47.54157880 52.92214590 H 39.17137258 48.51461578 52.87241966 H 37.54289468 47.99794790 54.68979184 NAME = C10H10N2O2S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H10N2O2S/c1-5-7-3-15-4-8-6(2)10(14)12(9(5)13)11(7)8/h3-4H2,1-2H3 # SMILES : Cc1c2CSCc3n2n(c1=O)c(=O)c3C # Smarts: Unknown # Reference code: SOXBMB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.37834416 24.01636475 24.38087009 C 19.71050043 26.58055102 22.09947714 H 17.18091532 25.32562449 23.18892941 H 18.79419659 26.21130151 21.62638870 H 19.67769392 27.68075135 22.10004567 C 19.77225179 25.02931453 25.53961800 C 19.00336513 25.40149860 24.33505171 C 19.84835404 26.04266579 23.47887417 C 17.55733970 25.08316515 24.19000366 H 16.95609382 25.63795318 24.92511285 O 22.76259907 24.41503534 26.52881400 H 24.81365584 24.01636475 24.38087009 C 22.48149957 26.58055102 22.09947714 S 21.09600000 26.01888101 21.02984245 H 25.01108468 25.32562449 23.18892941 H 23.39780341 26.21130151 21.62638870 H 22.51430608 27.68075135 22.10004567 N 21.09600000 25.56951069 25.31081792 C 22.41974821 25.02931453 25.53961800 C 23.18863487 25.40149860 24.33505171 C 22.34364596 26.04266579 23.47887417 N 21.09600000 26.18900168 24.07916534 C 24.63466030 25.08316515 24.19000366 H 25.23590618 25.63795318 24.92511285 NAME = C11H10N2O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H10N2O/c1-14-11-4-2-3-9(7-11)10(8-13)5-6-12/h2-4,7,10H,5H2,1H3/t10-/m0/s1 # SMILES : N#C[C@@H](c1cccc(c1)OC)CC#N # Smarts: Unknown # Reference code: SOXHOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.48215147 31.54833037 23.73817041 N 34.40998457 32.26014077 25.27401159 C 31.82356198 34.61921121 25.39966118 C 32.79497221 35.46213155 24.84391730 H 33.65650182 35.02764118 24.33985135 C 30.72642939 35.15273150 26.07471112 H 29.96847466 34.49592127 26.50008686 C 32.66202166 36.84968009 24.96751760 C 31.55390900 37.38777774 25.64093806 H 31.47006458 38.47013581 25.72731803 C 30.59926179 36.54098432 26.18632613 H 29.74225463 36.96373345 26.70961648 C 31.92706093 33.10976744 25.21886946 H 31.38673089 32.61849535 26.04252876 C 31.29228146 32.62297692 23.87278619 H 31.76815060 33.15051002 23.03421628 C 33.31109200 32.63789530 25.26919350 O 33.55457943 37.75477727 24.47629138 C 34.70677658 37.25684038 23.79914838 H 34.43021582 36.68751027 22.89757953 H 35.28204607 38.13998118 23.50580525 H 35.32070499 36.62353039 24.45832539 C 29.85562714 32.85372184 23.83366325 NAME = C22H16N2O5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H16N2O5/c1-28-21(26)14-9-4-3-8-13(14)20(25)19-18-15(11-17(24-19)22(27)29-2)12-7-5-6-10-16(12)23-18/h3-11,23H,1-2H3 # SMILES : COC(=O)c1nc(C(=O)c2ccccc2C(=O)OC)c2c(c1)c1ccccc1[nH]2 # Smarts: Unknown # Reference code: KIFMAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.53993804 46.61265491 34.63020110 C 41.04034177 44.09035489 43.46889337 H 41.10943415 44.07797945 44.55977199 H 41.32775869 45.07533030 43.08082895 H 40.02191322 43.85208486 43.13755743 O 41.97355182 43.09394199 43.01584556 C 44.58002605 41.04420991 39.60900720 C 44.90186007 39.98730180 40.45828598 H 45.60405708 39.22163742 40.12905080 C 44.32600843 39.91585061 41.72667812 H 44.57270801 39.09238345 42.39642336 C 43.42312692 40.89574704 42.13538732 H 42.95562351 40.84009031 43.11640011 C 44.19010506 46.11565586 41.10980277 C 44.05635899 47.21808206 40.24600718 H 44.22181012 48.22686949 40.61758869 C 43.70026228 46.96741464 38.92670889 C 43.44991417 47.77419231 37.75471201 C 43.48013145 49.14893979 37.49443602 H 43.73880471 49.85655949 38.28211434 C 43.17375635 49.59500696 36.21252335 H 43.19189227 50.66142565 35.99158546 C 42.83891061 48.68517139 35.19283120 C 42.80082531 47.31213487 35.42359245 C 43.10868771 46.86872781 36.71072169 C 43.49844486 45.61328398 38.53305459 C 43.66460500 44.57061747 39.46557143 C 43.45911180 43.15884423 39.03932777 C 43.68596643 42.04217747 40.01321823 H 45.02961545 41.11601305 38.61924605 C 43.08986416 41.95587236 41.28625969 C 42.03933512 42.93861429 41.67602660 C 44.50551615 46.29763511 42.56375248 H 45.50786008 48.89409751 44.24287596 N 43.14860120 45.57706317 37.21441265 H 42.96802947 44.69493555 36.74189238 N 44.01011993 44.84262927 40.72588526 O 43.21653499 42.90924596 37.85436235 O 41.30942384 43.51287273 40.88602038 O 44.40756212 45.44225087 43.41751147 O 44.90619061 47.57786412 42.82351047 C 45.19936689 47.84550605 44.20657310 H 44.31087366 47.68321939 44.83000532 H 46.00576784 47.19340428 44.56456687 NAME = C8H7BrO:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 # SMILES : CC(=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: BRACPH02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.90494614 43.56747502 34.28952442 C 36.96178441 43.93256845 33.31576850 H 37.32736957 44.28652020 32.35226307 C 35.59849635 43.84643461 33.56997062 H 34.87085091 44.13069925 32.81212104 C 35.17140243 43.38746172 34.81864281 C 39.36021195 43.68545176 33.94855485 C 40.38992022 43.29612448 34.99117978 H 41.38867292 43.44648926 34.57175790 Br 33.30778936 43.26465937 35.17914406 C 36.08336709 43.01721091 35.80648080 H 35.73207759 42.66178736 36.77316635 C 37.44698160 43.11006171 35.53443802 H 38.15319843 42.81902119 36.31104566 H 40.28252858 43.90406609 35.90104824 H 40.27520939 42.24359206 35.28790733 NAME = C14H16F2Si2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16F2Si2/c1-17(15,13-9-5-3-6-10-13)18(2,16)14-11-7-4-8-12-14/h3-12H,1-2H3/t17-,18+ # SMILES : C[Si@]([Si@](c1ccccc1)(F)C)(c1ccccc1)F # Smarts: Unknown # Reference code: PUXMEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.24931681 34.51429647 32.60457603 H 30.34501994 33.55914927 32.94549917 H 32.76925731 33.56953506 32.43958221 C 34.17372993 36.27439620 28.68988434 H 33.10567944 36.22596489 28.93958591 C 32.96074484 35.72358369 32.53110391 C 32.26019890 36.92568708 32.73944801 C 30.89483443 36.91939085 33.02400765 C 30.20379741 35.70776692 33.10017497 H 32.78261087 37.88286911 32.67054213 H 30.36764629 37.86037846 33.18330573 H 29.13622851 35.70111121 33.32091689 H 34.51837149 35.25534635 28.46415083 F 35.27788816 34.24050851 31.85920890 C 37.70748288 35.84855816 29.53144937 C 39.07450656 35.86435903 29.25525844 C 39.75493995 37.08139203 29.17062864 H 34.30268492 36.88706240 27.78733143 H 37.19331179 34.88739086 29.60702500 H 39.61120237 34.92661626 29.10913374 H 40.82382142 37.09565148 28.95672872 Si 35.16320281 36.97611684 30.11441713 Si 34.79035665 35.78085294 32.12912696 F 34.66298346 38.51335834 30.37816286 C 36.99475472 37.04628336 29.72300022 C 39.06411829 38.27871588 29.36497078 C 37.69557777 38.26117891 29.64113843 C 35.79373220 36.47202125 33.54907527 H 39.59319844 39.23011310 29.30198185 H 37.16620423 39.20281834 29.79356924 H 36.86043102 36.51316031 33.29231965 H 35.45833408 37.49310741 33.77949358 H 35.66614226 35.85820252 34.45102546 NAME = C15H20O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H20O2/c1-2-7-13(8-3-1)16-15-11-10-12-6-4-5-9-14(12)17-15/h1-3,7-8,12,14-15H,4-6,9-11H2/t12-,14+,15-/m0/s1 # SMILES : C1CC[C@@H]2[C@@H](C1)O[C@@H](CC2)Oc1ccccc1 # Smarts: Unknown # Reference code: PXOXDC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.27460616 14.62073193 18.32342922 H 20.24823749 13.12989954 16.74050747 H 20.36501515 12.45790694 18.36660005 H 20.49897331 15.43098118 17.60923494 H 19.18460658 14.63220580 18.46796108 H 20.67071725 14.17690696 20.41745881 H 20.70833143 15.90436135 20.03726800 O 23.08533799 15.09176589 20.77896862 C 24.49591450 15.09355374 20.76787036 C 25.07904077 13.79327294 20.21979969 C 24.46821328 13.42818376 18.86292234 C 22.93876260 13.47149164 18.93725235 C 22.24586045 13.19854261 17.59676165 C 20.98042751 14.91021060 19.65478472 C 22.48997158 14.82868871 19.48870477 O 25.03937105 16.15301213 19.96482097 H 26.17125820 13.89058136 20.15891896 H 24.85889170 13.00545636 20.95578083 H 24.81013382 12.42987938 18.55060005 H 24.81761762 14.13624469 18.09455409 H 22.60381134 12.70611341 19.66296560 H 22.55024651 12.21098422 17.21657752 H 22.59519412 13.93580275 16.85277350 H 22.81907521 15.62069872 18.78848742 H 24.78619383 15.25804980 21.81778747 C 24.90246568 17.44990398 20.39596618 C 24.79434582 20.15748482 21.11209069 C 25.56835078 19.74610369 20.02288268 C 25.62519326 18.40275517 19.66488766 H 26.13789526 20.47721350 19.44867324 H 26.23086696 18.06562372 18.82429891 C 24.11209048 17.85305854 21.48047842 C 24.07288925 19.20551882 21.83071598 H 23.50887788 17.13167426 22.02568404 H 23.45582108 19.51283097 22.67552898 H 24.75173944 21.20920928 21.39249429 NAME = C16H11N5O4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H11N5O4/c22-15(23)9-8-14-18-19-16(13-3-1-2-10-17-13)20(14)11-4-6-12(7-5-11)21(24)25/h1-10H,(H,22,23)/b9-8- # SMILES : OC(=O)/C=C\c1nnc(n1c1ccc(cc1)N(=O)=O)c1ccccn1 # Smarts: Unknown # Reference code: QAHPIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.25322403 33.53529617 24.88378580 C 34.74592349 34.42093891 23.85842009 H 34.03461755 34.61470229 23.05341417 C 35.94949692 35.03265525 23.76191109 H 36.10119533 35.66552573 22.88741513 C 37.18309915 35.04216858 24.61807268 O 38.12999642 35.71395922 24.23942520 C 32.00615256 33.15599964 23.85921203 C 31.11479204 34.22490833 23.96813436 H 31.15489995 34.87385427 24.84110062 C 30.17441660 34.43531579 22.96643407 H 29.45781158 35.25143346 23.01662759 C 30.15611321 33.57228281 21.87300383 N 29.14929031 33.79019575 20.80566621 O 29.15898638 33.01289741 19.85039709 O 28.36920601 34.73276990 20.94650658 C 31.05369010 32.51464207 21.74483121 H 31.00438221 31.87361035 20.86804648 C 31.99194148 32.30902464 22.74951588 H 32.70493901 31.48887665 22.68778024 N 34.89439562 33.12805244 25.97630167 N 34.09314837 32.30424441 26.68430391 C 32.94293405 32.19735028 26.02726138 O 37.23879327 34.33917436 25.75300315 H 36.38933270 33.82651444 25.95109492 N 30.70749282 31.37908477 25.71711402 C 31.81335695 31.38615063 26.48144930 C 31.92604652 30.65900994 27.67797043 H 32.84927427 30.70672123 28.25194041 C 30.83885531 29.89670608 28.08738663 H 30.88988533 29.31944848 29.01013058 C 29.68522042 29.88206235 27.30105353 H 28.81201474 29.29753062 27.58713398 C 29.67271471 30.63902512 26.12899596 H 28.78980598 30.65478552 25.48598677 NAME = C12H15NO3(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H15NO3/c1-16-12(15)13-8-7-10(14)11(13)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3/t10-,11-/m0/s1 # SMILES : COC(=O)N1CC[C@@H]([C@@H]1c1ccccc1)O # Smarts: Unknown # Reference code: QAJBEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.54818656 29.55706271 16.76344612 C 44.78680398 30.19583103 16.84045389 C 45.10138329 30.98968193 17.94339543 H 41.64232477 29.25034937 17.73173214 H 43.30203024 28.93977071 15.89967902 H 46.06305374 31.50139924 17.98378366 O 44.92104782 29.75794445 21.40282660 O 43.92977893 34.48740984 19.10412860 O 46.11042002 35.11931850 19.44092493 N 45.46918122 33.04450043 20.01308052 C 44.50658402 31.96668874 20.22490412 C 45.21139998 31.14285105 21.35987740 C 46.69883713 31.34333645 21.07956992 C 46.79160784 32.79472101 20.60756296 C 44.18374727 31.15657948 18.98519135 C 42.93734552 30.52712574 18.88978817 C 45.06221231 34.23510391 19.48612175 H 43.56568549 32.39546374 20.60081265 H 44.94573656 31.62358949 22.32020873 H 46.99776227 30.64328349 20.28689999 H 47.32103895 31.14331154 21.95926845 H 47.59103395 32.95240552 19.87137668 H 46.97378813 33.48774325 21.44411062 H 42.19541371 30.68400066 19.67624233 H 43.96400597 29.63692666 21.50286052 H 45.41688799 36.29672145 17.85143064 C 45.77154437 36.40034017 18.88466161 H 44.99153571 36.89226977 19.47946853 H 46.69733300 36.98271081 18.91392206 H 45.51125085 30.07965697 16.03410225 NAME = C15H20O2(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H20O2/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,5-7H2,1-2H3/t8-,9+,10+,11+,12+,13-,15+/m1/s1 # SMILES : COC(=O)[C@@]1(C)C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2 # Smarts: Unknown # Reference code: QAJSUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.39716726 27.98094886 20.19126361 H 31.80942337 26.86904543 24.24442390 C 32.42367613 24.63777940 22.76773653 H 34.93743101 24.54417863 23.21427418 H 33.52139970 25.08349864 25.27554133 H 32.52178977 24.06826023 23.70043752 H 32.76454827 23.98984515 21.94783338 O 33.90880841 26.88132259 20.65608863 C 31.46697384 27.75836753 20.14517116 H 31.69536191 27.13970921 19.26840537 H 32.05032587 28.68619447 20.08458367 C 33.33709495 29.43423725 24.79377423 C 33.57299337 28.19450978 23.85021406 C 32.89055168 26.82390297 24.06508474 C 33.26837103 25.92622921 22.82556120 C 34.78490332 25.62573203 23.09344475 C 35.08685819 26.37294695 24.41441932 C 35.09246223 27.87910239 24.06528584 C 35.53629027 28.99573213 25.08390205 C 34.84873763 28.79527597 26.41972857 C 33.54169741 29.05481160 26.24703988 C 34.68003952 30.16549134 24.53374399 C 33.75118137 26.15083381 25.15384925 C 33.06519136 26.66267388 21.50235626 O 31.76562487 27.04969144 21.36195708 H 32.41657364 29.98372944 24.56693126 H 33.37592222 28.56132980 22.83368593 H 35.40906170 25.96077971 22.25666211 H 35.99102355 26.01698688 24.92469005 H 35.67205639 28.03593305 23.14440458 H 36.62096070 29.14588764 25.12145573 H 35.32505807 28.39507586 27.31297750 H 32.74255349 28.91066390 26.97202990 H 34.86406503 30.38540483 23.47212833 H 34.78323820 31.08048302 25.13109298 H 33.68038514 26.62585200 26.13196346 NAME = C12H19NO2(3):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H19NO2/c1-4-11-10(7-12(14)15-11)13-8(2)5-6-9(13)3/h7-9,11H,4-6H2,1-3H3/t8-,9-,11+/m0/s1 # SMILES : CC[C@H]1OC(=O)C=C1N1[C@@H](C)CC[C@@H]1C # Smarts: Unknown # Reference code: QAKYAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.76082565 20.38107061 28.49242757 H 32.63966614 19.34667171 28.14682724 C 32.88157300 20.44466573 30.01380221 H 33.01882974 21.48578061 30.34248734 H 31.88512634 20.95007657 28.15437352 O 33.72285494 18.19792435 30.38065017 O 34.64584587 16.47346355 29.21875354 C 34.71856665 17.63099038 29.56792007 C 35.72210417 18.64754045 29.31369732 H 36.60311225 18.44380399 28.71647838 C 35.37608329 19.79943621 29.95888295 C 34.01452290 19.58396964 30.60420627 H 34.04943215 19.73733365 31.69561793 C 36.85073453 21.40180035 27.67891400 H 36.27854425 20.54408088 27.30477361 H 37.75917872 21.49389085 27.06860750 H 36.24267768 22.30527396 27.53296486 N 36.02303697 20.98950084 29.98835957 C 35.83557230 22.02589667 31.02596639 H 34.77311974 22.29980312 31.08469917 C 36.65997394 23.19140225 30.46221672 H 36.06292575 23.75073435 29.72822356 H 36.97045503 23.89417258 31.24455328 C 37.84269249 22.49416316 29.77550448 H 38.32515090 23.12287636 29.01777544 H 38.61109537 22.22310836 30.51200970 C 37.22158551 21.22905530 29.15524560 H 37.90786408 20.37236114 29.25833555 C 36.31319831 21.57501563 32.41366605 H 35.79586739 20.66654347 32.74574733 H 36.11602899 22.36250674 33.15384715 H 37.39051271 21.36195541 32.41709998 H 33.64543027 20.80218289 27.99665241 NAME = C10H17I2NOS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H17I2NOS/c1-3-13(10(14)15-2)9-6-7(11)4-5-8(9)12/h7-9H,3-6H2,1-2H3/t7-,8+,9+/m1/s1 # SMILES : CCN(C(=O)SC)[C@H]1C[C@H](I)CC[C@@H]1I # Smarts: Unknown # Reference code: QALDIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.56843186 24.22571489 21.58939896 H 27.07677466 23.28319364 21.34976082 C 25.73982570 24.69157261 20.38383857 H 26.40062015 24.79004441 19.50267159 H 24.98832824 23.93433895 20.12614967 C 25.09344821 26.05375086 20.60192553 H 24.58483757 26.40016070 19.69687193 C 26.10409689 27.09005970 21.07942511 H 26.78379940 27.27783380 20.22854060 H 25.61910790 28.04466937 21.31847647 H 26.22473141 26.47723296 23.13951258 H 25.90057486 24.02256826 22.43969332 C 26.92380918 26.62714346 22.30460671 C 27.59468447 25.28488692 21.98503841 H 28.34703911 25.39162287 21.19180406 C 28.99414763 28.07555993 21.97003005 H 29.26405953 27.23099206 21.32178157 C 28.78797454 29.33883731 21.12894816 H 28.00448427 29.20431094 20.37315615 H 29.72083111 29.59334186 20.60730683 I 28.79919165 24.57178821 23.66975702 S 28.84584416 29.37063508 24.60042837 O 26.62219286 27.91301421 24.70885433 N 27.84036766 27.66848004 22.77317578 H 29.85143476 28.20450656 22.64747363 C 27.59262247 28.19642250 24.02089311 C 28.11820775 29.72643027 26.21672166 H 28.08629171 28.82328742 26.83375369 H 28.51164213 30.19141545 21.76103672 H 27.10875917 30.13339915 26.10323336 H 28.77541629 30.47300470 26.67724105 NAME = C17H16O5:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H16O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-7,9,13,19H,8H2,1-2H3/t13-/m0/s1 # SMILES : COc1c(OC)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O # Smarts: Unknown # Reference code: QALQEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.60025679 48.34818522 50.53003736 O 19.96280857 49.02926482 52.41084907 O 17.84204269 50.02504257 53.69329127 C 18.72346205 49.34634725 54.46495320 C 19.43383704 48.00600064 51.55725663 H 18.35451884 47.86838086 51.72725166 C 16.73664133 50.66271884 54.33363203 H 16.08672297 49.93061571 54.83651624 H 16.17936990 51.15546680 53.53147120 H 17.07588952 51.41539002 55.06090509 O 21.51961209 46.84397431 57.81288244 C 21.58863406 47.04527116 56.57929478 C 22.64632753 46.36658377 55.73725681 H 22.26583278 45.38150723 55.41862757 H 23.54069994 46.18666356 56.34698464 C 22.99208353 47.20928346 54.50732310 C 23.96188441 46.51923761 53.58283026 C 25.33466198 46.74528316 53.72801243 C 26.25330064 46.06774129 52.92602115 H 27.32020235 46.25389108 53.04817113 C 25.80499806 45.16412953 51.96153692 H 26.52049599 44.63939331 51.32876385 C 24.43534105 44.94202894 51.80534217 H 24.07896686 44.24374036 51.04797019 C 23.51760786 45.61219148 52.61378572 H 22.44864370 45.44517987 52.48560781 O 21.79766887 47.52447609 53.75165643 O 19.43175262 48.32113324 57.87783106 H 20.21039156 47.73130500 58.15202776 C 20.77245522 48.06304780 54.46471909 C 19.81535336 48.78144778 53.75322793 C 18.60136376 49.20832797 55.85197141 H 17.77194351 49.63896543 56.40586034 C 19.56276471 48.48089476 56.55465676 C 20.66368140 47.88793982 55.87148647 H 23.42720490 48.16805450 54.84271390 H 25.68754969 47.46090670 54.47289573 NAME = C12H18O5:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C12H18O5/c1-4-11(2)8(13)5-6-12(3)9(16-11)7-15-10(14)17-12/h4,8-9,13H,1,5-7H2,2-3H3/t8-,9-,11+,12+/m0/s1 # SMILES : C=C[C@@]1(C)O[C@H]2COC(=O)O[C@@]2(CC[C@@H]1O)C # Smarts: Unknown # Reference code: QALTED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.32733511 26.64134675 20.16313249 O 16.00992784 25.51454855 17.69475263 O 14.92250924 23.61976788 18.12956774 H 16.23336901 27.98282031 16.73432903 C 16.49071361 27.28779779 19.29167356 H 15.53277484 27.75451788 19.03246938 C 18.06420432 24.67136167 19.41867574 H 18.87855654 23.93618663 19.42864551 H 18.00725030 25.13346826 20.41501534 C 18.31768294 25.74354781 18.37369541 H 18.66253654 25.28664560 17.43341881 H 17.20747464 26.72703770 15.97522516 C 17.01600939 26.51022380 18.08658045 C 21.41184432 26.09982080 17.83614315 H 21.83458728 25.81960647 18.80799636 H 22.21494778 26.49608305 17.20127738 H 21.01245497 25.20850979 17.33926692 O 16.85039942 23.92478955 19.19527717 O 19.30175314 26.60531797 18.93170002 O 19.74886584 26.60824632 15.74635936 H 19.49663768 26.97423799 14.88484758 C 20.31008865 27.14856766 18.05948958 C 19.74302717 27.67999018 16.70383229 H 20.45977828 28.45139223 16.36992749 C 18.36000196 28.34930410 16.82819915 H 18.36896391 29.00421740 17.71200517 H 18.23503183 29.01972147 15.96362177 C 17.15671909 27.39638981 16.84496027 H 17.20013825 28.07161531 19.58226640 C 20.89963142 28.33169205 18.79737460 H 21.75315383 28.79297262 18.29296567 C 20.48525513 28.81079888 19.97002430 H 19.64953035 28.36007480 20.50252628 H 20.98387478 29.66098495 20.43374283 NAME = C12H21NO5:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C12H21NO5/c1-4-17-10(15)6-9-12(2,3)8(14)5-7(18-9)11(13)16/h7-9,14H,4-6H2,1-3H3,(H2,13,16)/t7-,8-,9+/m1/s1 # SMILES : CCOC(=O)C[C@@H]1O[C@H](C[C@H](C1(C)C)O)C(=O)N # Smarts: Unknown # Reference code: QAMXOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.24080582 31.73124839 39.32503864 H 38.98542200 30.66568643 39.25401018 C 40.43788005 32.02595109 38.44851747 H 41.32638084 31.45449709 38.75073134 H 40.24358165 31.80453141 37.38971989 C 41.79878108 33.89239369 37.87195141 N 45.31833959 33.67569966 36.34703770 H 45.48956844 33.22540084 35.45533636 H 44.44369578 33.46617026 36.83258618 O 40.73724376 33.44438245 38.57664765 O 42.48154450 33.17155782 37.16455140 H 39.45271946 31.96231725 40.37666931 C 41.97339939 35.38321563 38.07667466 H 41.86133543 35.59482018 39.14877079 H 41.13023826 35.87898385 37.57368193 C 43.29596646 35.91846777 37.55161102 H 43.41591362 35.60627047 36.49892484 C 45.63913337 35.52255459 37.92836133 H 46.26968312 35.04360288 38.69444078 C 46.00251707 34.81246456 36.59895005 C 45.94073147 37.02132337 37.89182812 H 45.96615989 37.40077160 38.92181458 C 44.88927625 37.78516834 37.08652022 H 45.04633743 38.87132926 37.23086138 C 43.44385107 37.46273869 37.58210869 C 43.24667876 38.03074479 38.99752623 H 43.59447268 39.07271730 39.04416503 H 43.79245747 37.45654393 39.75660241 H 42.18489966 38.03372257 39.27867054 C 42.44159045 38.11539411 36.61818305 H 41.40749426 38.00303529 36.97188725 H 42.52113856 37.69230398 35.60999753 H 42.64213945 39.19365529 36.53991904 O 44.30145910 35.26502004 38.35578259 O 44.98806299 37.49873829 35.68729120 H 45.79785739 36.97518272 35.53617346 H 46.93744961 37.18475369 37.46025326 O 46.90455643 35.24612036 35.87283090 NAME = C11H20N4O4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C11H20N4O4/c1-6(14-7(2)16)9(18)15-11(3,5-8(12)17)10(19)13-4/h6H,5H2,1-4H3,(H2,12,17)(H,13,19)(H,14,16)(H,15,18)/t6-,11-/m0/s1 # SMILES : CNC(=O)[C@@](NC(=O)[C@@H](NC(=O)C)C)(CC(=O)N)C # Smarts: Unknown # Reference code: QANQUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.46024903 31.78383488 32.82439964 H 19.84936555 30.76324098 32.93009200 H 18.56157341 31.90107677 33.43704463 H 24.31099904 31.92851709 33.79348739 N 21.24131430 33.92850072 27.41031314 H 21.29124078 34.79558774 26.89330183 H 21.50071538 33.06425555 26.94919306 O 20.13013017 33.94527990 33.66512184 O 23.48010089 35.72238416 32.66377257 O 21.06334832 38.07306460 30.58054736 O 20.90716319 32.84240370 29.37567718 N 21.77447602 32.53039932 32.97893530 N 22.02472760 34.64430494 31.25102777 H 21.60538208 33.74042801 31.02619337 N 20.38729146 36.65114406 32.23005310 H 20.45877189 35.71995471 32.64093348 H 19.18616441 31.93526616 31.76991522 C 20.46564134 32.84598656 33.21429307 C 22.87124032 33.45980420 33.22234398 H 22.77398243 33.84953576 34.24643825 C 24.21304771 32.74629911 33.06725457 H 24.32791221 32.33503795 32.05356588 H 25.02592097 33.46062177 33.23740695 C 22.83003710 34.73209614 32.33976309 C 21.70550716 35.74182016 30.34345824 C 21.04724172 36.95218845 31.08914481 C 19.71500775 37.67871145 33.00174421 H 19.06361298 37.19295559 33.73579521 H 20.43338188 38.32286436 33.53120090 H 19.11449424 38.31619184 32.34106743 C 22.93883754 36.21824160 29.56815058 H 23.33445738 35.40518184 28.94478880 H 22.67717984 37.07657210 28.93955572 H 23.71744742 36.53232881 30.27142538 C 20.58914154 35.23052164 29.37909448 H 20.39957740 36.02109655 28.64300190 H 19.66692808 35.07685813 29.95603171 C 20.92061420 33.89769953 28.73049520 NAME = C21H16O4(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H16O4/c1-23-15-9-6-13(7-10-15)21(22)19-12-14-8-11-17(24-2)16-4-3-5-18(25-19)20(14)16/h3-12H,1-2H3 # SMILES : COc1ccc(cc1)C(=O)C1=Cc2c3c(O1)cccc3c(cc2)OC # Smarts: Unknown # Reference code: KOTSUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.00717314 30.72080781 29.29212582 H 13.41175081 29.93633201 28.81543623 H 13.64591868 30.87821662 30.32034628 H 10.92617374 43.51748029 27.92458581 C 14.46536209 38.28685237 29.42545664 C 12.60020844 39.94234357 29.22622480 C 12.18463719 41.28089386 29.08076464 C 13.11442711 42.30623561 28.99177046 C 14.52155535 42.03015038 29.04721288 C 13.94814892 39.61869336 29.28096937 O 12.80218564 43.62430021 28.84930361 C 11.42564193 43.98333502 28.78869228 C 14.87291278 35.34796078 28.31328228 C 14.26977001 34.13459962 28.01812441 C 14.46845641 33.02660135 28.85679409 H 13.78323414 37.44591163 29.52917146 H 11.85025051 39.15405949 29.29438863 H 11.11955816 41.49741672 29.03906462 H 14.72721838 36.19067312 27.63839135 H 13.64533348 34.01456254 27.13374321 H 11.40726144 45.07158857 28.67558813 H 10.89583873 43.70265443 29.71261182 H 15.47152989 32.30118344 30.64537295 H 15.06375466 30.41214911 29.31741174 O 16.72567433 39.06356433 29.40096800 C 15.80323698 38.05287016 29.48055580 C 15.51351349 43.03536074 28.96419767 C 16.85153724 42.68860490 29.02861928 C 17.25815230 41.35115039 29.17714398 C 16.29325300 40.36202629 29.25703492 C 14.91425924 40.66999161 29.19332024 C 16.43975920 36.73879221 29.77677681 O 17.54542813 36.70283767 30.31510397 C 15.70101086 35.48787947 29.44303344 C 15.29849546 33.14658936 29.98306451 C 15.91311683 34.36451876 30.25371602 H 15.21174694 44.07357772 28.85095983 H 17.61293609 43.46589421 28.96532834 H 18.30975001 41.07614027 29.23358753 H 16.57663019 34.46400681 31.11231058 NAME = C12H13NOS2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H13NOS2/c1-8-9(2)16-13-12(15-8)10-4-6-11(14-3)7-5-10/h4-7H,1-3H3 # SMILES : COc1ccc(cc1)C1=NSC(=C(S1)C)C # Smarts: Unknown # Reference code: SOYXUZ10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.42760107 23.13368401 32.51731200 H 25.79435679 21.16527727 33.14859711 H 28.28934209 21.19417385 33.14196120 S 21.82203616 22.05501142 33.45879560 N 23.51163123 22.15944761 33.41747531 C 24.13461096 23.00850643 34.15828515 S 23.25995870 24.12167386 35.27386035 C 21.92513236 24.64511522 34.22132242 C 21.24660575 23.72266526 33.50571261 C 21.72673842 26.13261377 34.16132249 C 20.10327021 23.99826964 32.56581537 C 25.60446900 23.06484420 34.15372789 C 26.33863232 22.00187035 33.58312909 C 27.72013452 22.01519224 33.57628382 C 28.42226560 23.09649486 34.13951168 C 27.71154664 24.16022024 34.70874471 C 26.31711470 24.13483132 34.71126303 O 29.78035837 23.01121531 34.08037101 C 30.54273298 24.07600493 34.64389433 H 20.82426197 26.39806127 33.59777964 H 21.63685236 26.56273110 35.16897928 H 22.58653799 26.62185221 33.67888309 H 20.45994566 24.18563887 31.54191604 H 28.22723711 25.01187424 35.14650835 H 25.76979711 24.97140985 35.14339763 H 31.59120404 23.80181135 34.49305822 H 30.33892386 25.03106981 34.13483082 H 30.34587111 24.18584157 35.72182978 NAME = C18H15N3O:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H15N3O/c22-18(17-8-4-5-11-19-17)20-16-9-12-21(13-10-16)14-15-6-2-1-3-7-15/h1-13H,14H2 # SMILES : O=C(c1ccccn1)N=c1ccn(cc1)Cc1ccccc1 # Smarts: Unknown # Reference code: QAQMUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.85347074 29.73003384 24.90710472 H 9.22189660 29.81993453 25.80159907 H 9.17682555 29.70395044 24.04033987 H 9.69345388 31.81583781 23.17150005 C 14.92405817 21.51921520 27.62954317 H 14.94652895 20.92180649 28.54557031 C 15.97248105 21.43367922 26.70874406 H 16.81482886 20.76685218 26.89277757 C 15.90503733 22.22138561 25.56116831 H 16.69829201 22.18683196 24.81358601 C 14.80305473 23.05492713 25.38615831 H 14.69489885 23.69570881 24.51421983 C 13.79584095 23.06229582 26.36269391 C 12.56440177 23.93798622 26.21518588 N 13.85487033 22.30363250 27.47102891 N 12.70163521 24.88737200 25.21923482 O 11.55979989 23.73153484 26.89868585 C 11.95958486 25.98138091 25.20299822 C 11.13057522 26.49112065 26.27344724 H 11.01595559 25.90964602 27.18299114 C 10.47821325 27.68115008 26.14693764 H 9.85495391 28.09028467 26.94064730 C 11.99776627 26.81813780 24.03052656 H 12.59755890 26.49256436 23.18315914 C 11.31721016 27.99519390 23.96319454 C 10.79111023 30.91327509 24.79493671 C 11.89784000 31.03678423 25.64487694 H 12.11003481 30.25812009 26.37878372 C 12.73967421 32.14306086 25.54801935 H 13.59946404 32.22729028 26.21225076 C 12.48497960 33.13969323 24.60248106 H 13.14565154 34.00290314 24.52685564 C 11.38696969 33.02140536 23.75075450 H 11.18653839 33.79043280 23.00506802 C 10.54727311 31.90988814 23.84501479 N 10.54816493 28.44173325 25.00844826 NAME = C13H16N2OS:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H16N2OS/c1-13(2)11-15(12(16)14(13)3)8-9-6-4-5-7-10(9)17-11/h4-7,11H,8H2,1-3H3/t11-/m0/s1 # SMILES : O=C1N2Cc3ccccc3S[C@H]2C(N1C)(C)C # Smarts: Unknown # Reference code: QAXPEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.68435698 41.68944567 37.75564150 H 36.11529648 41.23972602 36.94134356 C 36.07400493 42.58397005 38.62570874 H 35.02512149 42.84428228 38.48539824 C 36.80445684 43.12960503 39.68532364 H 36.33542775 43.82408965 40.38141955 C 38.13980108 42.77575606 39.84585409 C 40.67853597 38.24152965 35.56890602 H 41.49052227 37.74150969 35.02462405 H 40.22619545 38.98600797 34.90252174 H 39.92530038 37.48048193 35.80973419 C 43.24815908 39.98405006 35.69947787 H 42.96027379 39.83696986 34.64926658 H 43.95065585 39.18506994 35.98868266 H 43.76227557 40.94726790 35.79311230 S 38.70373033 40.23017410 36.70361695 O 42.62180483 42.04769117 37.62393283 N 40.86293094 40.66882570 38.30943649 N 42.08989820 40.03739266 36.55876566 H 38.71385272 43.19924706 40.67309255 C 38.78559606 41.89876401 38.96314855 C 40.25144284 41.61197611 39.21647868 H 40.84174768 42.53653567 39.12674257 H 40.36768334 41.26122025 40.25710274 C 41.94312813 41.03672077 37.49807194 C 41.21424578 38.88856888 36.84579709 C 40.13272884 39.59148033 37.71613927 H 39.70925888 38.91467952 38.47001076 C 41.94258072 37.83857015 37.71177439 H 42.29111005 38.27966027 38.65438706 H 42.81239488 37.43442051 37.17761432 H 41.27465519 36.99818390 37.94331550 NAME = C14H18N2O2PS:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H18N2O2PS/c1-17-11-7-9-12(10-8-11)19(20,18-2)16-14-6-4-3-5-13(14)15/h3-10,16,19H,15H2,1-2H3 # SMILES : COc1ccc(cc1)[P@@](Nc1ccccc1N)(OC)[S] # Smarts: Unknown # Reference code: QAXREN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.33653260 48.53273752 42.69992652 C 28.06019147 47.75399754 41.66504172 H 27.94564320 48.43853221 40.82475536 N 26.42486360 47.07313738 44.91609876 C 27.27091401 46.94537123 43.82007366 H 25.50588232 47.45976647 44.73977024 H 26.42975449 46.32650537 45.60001590 C 30.77420437 42.76294571 44.79047300 H 31.69606382 42.44730956 44.29131935 H 30.62685332 42.18778992 45.71458897 H 29.91736052 42.60563892 44.11862251 C 29.11899072 46.84429086 41.69188182 H 29.84120336 46.80924117 40.87774137 C 29.23396190 45.96376727 42.76611644 H 30.04029559 45.23230681 42.79907051 P 29.77823209 44.91748667 45.94757964 S 29.20387109 44.00453854 47.56522489 O 32.31233816 50.29534842 46.44597583 O 30.93380289 44.16045343 45.08541609 N 28.44821508 45.11790261 44.93265001 C 28.32311512 45.99738744 43.82516242 C 30.54777881 46.54099865 46.06710415 C 31.91506835 46.74808805 45.82115365 H 32.54109145 45.91325477 45.51393119 C 32.47134636 48.01081380 45.95937194 H 33.52967592 48.18316359 45.76792149 C 31.67152819 49.09713860 46.34562163 C 30.30593214 48.90097103 46.59684610 H 29.66250719 49.72580306 46.89392819 C 29.75874082 47.62773903 46.45963684 H 28.69567989 47.48908937 46.65558688 C 31.54646490 51.43390123 46.83294277 H 32.24977462 52.27202145 46.84851485 H 30.74388846 51.64511853 46.10902154 H 31.11097660 51.30524358 47.83623344 H 27.62532797 44.61334380 45.25118910 NAME = C17H15FN2O(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15FN2O/c1-12(21)20-17(14-5-3-2-4-6-14)11-16(19-20)13-7-9-15(18)10-8-13/h2-10,17H,11H2,1H3/t17-/m0/s1 # SMILES : Fc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)C # Smarts: Unknown # Reference code: QECMIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.72793397 51.38628516 46.70266064 H 48.75365453 51.54034429 47.17412879 H 49.70639035 51.74368661 45.66529681 H 49.95871647 50.31373459 46.66504456 O 50.51127499 52.74966644 48.54674045 N 52.05694604 52.09609483 47.03557493 C 52.78332642 54.90304668 46.35584404 H 52.55658219 54.28602046 45.48492840 C 52.74693606 56.29222849 46.24546403 H 52.49842059 56.75258723 45.28913707 C 50.76005377 52.13337279 47.51445499 F 56.40215708 48.74617771 41.69123503 C 55.82251147 50.73349966 44.67104432 H 56.40247489 51.27459870 45.41775448 C 56.49870783 50.07550829 43.64486210 H 57.58497524 50.09170599 43.57623724 C 55.75555808 49.38858481 42.69452887 C 54.36332597 49.33897484 42.73784894 H 53.81945587 48.78927199 41.97129500 C 53.70284564 49.99815710 43.76530658 H 52.61577587 49.97407546 43.82003031 C 54.41856778 50.70720661 44.75193107 C 53.72355500 51.39378818 45.83271568 H 54.99382996 51.51381537 47.58266027 C 54.39302035 52.17774499 46.94337878 H 55.06338972 52.95907496 46.56185491 C 53.18781955 52.79007261 47.70136636 H 53.18625889 52.51991265 48.76470364 C 53.09421449 54.29704821 47.57968237 C 53.02203189 57.09236584 47.35671533 H 52.98991210 58.17829369 47.27047512 C 53.32677503 56.49441459 48.57990577 H 53.52854813 57.11152715 49.45540529 C 53.35887553 55.10375317 48.68920624 H 53.57584243 54.63726703 49.65127406 NAME = C15H21BrO:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H21BrO/c1-12(2)10(16)4-5-14-8-13(3)9(14)6-15(12,14)7-11(13)17/h9-10H,4-8H2,1-3H3/t9-,10+,13-,14+,15+/m0/s1 # SMILES : Br[C@@H]1CC[C@@]23[C@@]4(C1(C)C)CC(=O)[C@@](C2)([C@@H]3C4)C # Smarts: Unknown # Reference code: QEFMUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.63321044 23.23636760 29.31006568 H 26.89764398 24.73261096 28.37904377 H 25.47996157 24.57027814 29.44521543 O 26.07283715 23.56049634 32.04768810 C 26.94376459 24.38870946 31.84951163 H 26.78915191 26.99556038 31.28250699 H 29.30224620 24.64594804 29.38909131 H 27.84518497 24.30651663 33.78527252 C 29.67975981 24.26176622 31.61824841 H 30.76375184 24.31789330 31.44747275 H 29.43653266 23.25377856 31.98504027 H 31.25650799 24.35304100 33.90764712 H 29.77192406 24.40373392 34.88046479 H 29.61894767 28.02207884 29.99626616 H 30.81657456 26.74128401 30.09049627 H 27.44620919 26.92606298 29.62317067 C 28.93455924 24.83473370 30.40653033 Br 32.44800140 27.71581323 34.15048353 C 30.03665044 27.26094079 30.67187235 C 30.71231940 27.94140672 31.86717327 H 31.57347730 28.52575217 31.51957005 H 30.03153757 28.64822782 32.36207842 C 31.17223010 26.87932897 32.85285317 H 31.82765301 26.15738297 32.34799034 C 30.01631474 26.12912746 33.55645250 C 29.13215888 25.47792356 32.43704074 C 27.75677541 25.03058627 32.96483400 H 27.16904305 25.87734447 33.35073168 C 27.34731448 24.90539644 30.48529237 C 27.48818862 26.46419354 30.62037497 C 28.95110389 26.25572868 31.04096430 C 29.17803309 27.10543936 34.40580601 H 29.83326484 27.71318055 35.04217903 H 28.49276017 26.56046462 35.06570123 H 28.57684207 27.78901931 33.79124834 C 30.57829865 25.01793790 34.45972975 H 31.14217771 25.44846835 35.29583587 NAME = C18H20O3(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H20O3/c1-12(2)15-11-16(20-4)13(3)10-17(15)21-18(19)14-8-6-5-7-9-14/h5-12H,1-4H3 # SMILES : COc1cc(C(C)C)c(cc1C)OC(=O)c1ccccc1 # Smarts: Unknown # Reference code: KUTGOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.10817481 46.15630831 43.15792231 H 42.73773329 45.15377325 42.94322441 C 42.44676134 47.27187510 42.63747098 H 41.56042382 47.14142196 42.01696366 C 44.05909231 48.72601850 43.70958765 C 42.91984510 48.55214194 42.91133600 H 42.42161587 49.43652403 42.51646647 O 43.99269724 51.11835424 43.52539756 C 44.72089939 47.60464118 44.23055898 H 45.60479330 47.74295329 44.84964446 H 44.75989456 45.45489046 44.35918914 C 46.19503533 51.39231316 45.07162096 C 47.10799436 51.99644087 44.20872553 C 47.66622714 53.21377616 44.63153402 H 48.37916231 53.71239268 43.97784875 C 47.32734379 53.79011441 45.85580640 C 46.40628455 53.16207116 46.72147331 C 45.85399858 51.95743949 46.29923031 H 45.13575548 51.43665280 46.93296343 C 48.76925170 55.66338814 45.48423504 H 48.31864342 55.94411031 44.51853570 H 49.04371295 56.57078308 46.03168680 H 49.67467048 55.06231438 45.30090129 C 47.47072234 51.39424712 42.86292072 H 47.03317757 50.38593194 42.83297453 C 48.98857969 51.23156284 42.68690363 H 49.42468144 50.64885809 43.50898329 H 49.21092651 50.71339509 41.74378202 H 49.50283396 52.20288512 42.65482380 C 46.84869825 52.20307356 41.71089652 H 47.27091591 53.21768899 41.66661736 H 47.04635516 51.71598038 40.74550335 H 45.76323025 52.29333014 41.83916379 C 44.52065589 50.11890527 43.96440200 O 45.63922901 50.13520176 44.76260232 O 47.84248024 54.97542342 46.31429634 C 46.04586031 53.78399017 48.03983903 H 45.32147910 53.16172116 48.57824920 H 46.93202725 53.91549474 48.67723990 H 45.60967329 54.78402779 47.90412611 NAME = C15H22O2(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H22O2/c1-9-10(16)7-11-13(2,3)8-14(4)12(17)5-6-15(9,11)14/h5-6,9-11,16H,7-8H2,1-4H3/t9-,10-,11+,14-,15+/m1/s1 # SMILES : O[C@@H]1C[C@@H]2[C@@]3([C@@H]1C)C=CC(=O)[C@]3(CC2(C)C)C # Smarts: Unknown # Reference code: QEKCEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.34613262 24.13720763 31.58301067 H 26.92161192 24.11498139 33.87945899 H 27.09665259 24.70054976 35.87644483 H 26.58921428 21.81591304 33.14736244 H 27.11425637 26.22637909 32.55446621 O 28.20664104 23.48869741 30.89030479 H 28.09117602 23.90266272 30.02183435 O 31.06166518 24.74273740 36.66977023 C 30.24456296 23.42310732 33.55665281 C 31.04310537 23.43481855 34.63831612 C 30.52525722 24.39276500 35.62971962 C 29.14719453 24.89915088 35.12573026 C 27.70342116 23.67564597 33.24036796 C 29.05644878 24.34008529 33.66307331 C 28.11504816 24.38316367 36.13817863 C 27.61045259 22.15696529 33.36674443 H 30.42671656 22.84878875 32.64770555 H 31.97567477 22.89042530 34.77205734 H 28.35264742 24.79332003 37.12861092 H 28.12659156 23.28816475 36.22288936 H 27.86123330 21.82467449 34.38230528 H 28.28289376 21.64849184 32.66607338 H 27.94931667 26.19711812 30.99656532 C 29.08762493 26.43118290 34.99146555 C 29.64262732 26.80322997 33.59730396 C 29.21406681 25.59409378 32.70969424 C 27.86928593 25.68288484 31.96512894 C 29.08015839 28.14854015 33.11683374 C 31.18009001 26.92220572 33.61905178 H 29.62500381 26.92942034 35.81162990 H 28.03363891 26.74780389 35.06254168 H 29.99658218 25.39426820 31.96363420 H 29.42017213 28.95834661 33.77813258 H 27.98237543 28.16720636 33.11507809 H 29.42562299 28.38788894 32.10061048 H 31.67920172 25.99852705 33.93242129 H 31.49651746 27.71826119 34.30739481 H 31.55667838 27.17402586 32.61687181 NAME = C16H16N2O4(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H16N2O4/c1-21-13-7-3-5-11(9-13)17-15(19)16(20)18-12-6-4-8-14(10-12)22-2/h3-10H,1-2H3,(H,17,19)(H,18,20) # SMILES : COc1cccc(c1)NC(=O)C(=O)Nc1cccc(c1)OC # Smarts: Unknown # Reference code: QEMBIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 45.86018586 53.53048208 51.09670302 N 47.59712364 52.02485887 51.47341285 H 48.27262650 51.84612924 52.22074636 C 46.75206071 51.38545024 49.26390799 H 46.01237540 52.17615429 49.32613394 C 46.84821752 50.53827062 48.15542461 C 47.81846254 49.52533633 48.10955748 H 47.86831965 48.88184716 47.23292426 C 48.69035034 49.36727542 49.18050128 H 49.44451435 48.58152019 49.14748699 C 48.61478217 50.19902805 50.29693864 H 49.30111582 50.07029885 51.13397469 C 47.64307347 51.20758066 50.33401483 C 46.77752520 53.06014344 51.77556857 C 45.02972925 51.64075800 47.06521804 H 44.50086437 51.53241265 46.11339811 H 44.31982264 51.50680463 47.89617009 H 45.47302197 52.64684874 47.12565153 O 47.88438539 56.06755454 57.87526853 O 48.05684566 53.16351655 53.84414115 N 46.31991023 54.66914192 53.46742959 H 45.64440797 54.84787207 52.72009562 C 47.16497093 55.30854938 55.67693579 H 47.90465444 54.51784348 55.61471169 C 47.06881382 56.15572957 56.78541873 C 46.09857150 57.16866657 56.83128334 H 46.04871423 57.81215609 57.70791628 C 45.22668630 57.32672936 55.76033771 H 44.47252417 58.11248647 55.79335023 C 45.30225454 56.49497597 54.64390094 H 44.61592228 56.62370584 53.80686386 C 46.27396071 55.48642083 54.60682712 C 47.13950731 53.63385609 53.16527484 C 48.88729537 55.05323672 57.87563122 H 49.41615778 55.16158096 58.82745267 H 49.59720506 55.18718669 57.04468125 H 48.44399909 54.04714757 57.81519731 NAME = C4H8F2O2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C4H8F2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2/t3-,4+ # SMILES : OC[C@H]([C@H](CO)F)F # Smarts: Unknown # Reference code: BUYKOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.66302389 25.52716638 29.63806853 F 25.78329398 27.06707659 30.35857622 O 24.01763355 26.73920556 27.35328838 H 23.99001049 25.90937232 26.85048001 C 25.38499862 27.11698302 27.47032328 H 25.40416124 28.07623895 28.00427493 H 25.84758715 27.26838986 26.47921962 F 26.15390602 24.87012341 27.54562378 O 27.91956645 25.19799444 30.55091162 H 27.94718951 26.02782768 31.05371999 C 26.55220138 24.82021698 30.43387672 H 26.53303876 23.86096105 29.89992507 H 26.08961285 24.66881014 31.42498038 C 26.21694295 26.10401583 28.24123840 H 27.27417611 26.41003362 28.26613147 NAME = C16H10N2O5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H10N2O5/c19-14(10-4-2-1-3-5-10)9-13-16(20)23-15-7-6-11(18(21)22)8-12(15)17-13/h1-9,17H/b13-9- # SMILES : O=C(c1ccccc1)/C=c/1\[nH]c2cc(ccc2oc1=O)N(=O)=O # Smarts: Unknown # Reference code: QEVFEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.17164671 25.43911290 22.03037704 C 10.29677835 28.67999157 20.96102074 C 9.01362274 28.98972302 20.51514050 C 8.63348454 30.32212372 20.34365294 C 9.54245422 31.34654468 20.62386383 H 8.30715776 28.18794514 20.30187688 H 9.24895610 32.38772573 20.49105721 O 13.33345047 30.41610590 22.05729302 O 16.12455615 26.18536900 22.80059991 N 15.22768538 28.79603009 22.64901900 C 14.36875913 27.81137469 22.26748663 C 14.83107860 26.39705907 22.33918781 C 16.50359787 28.55534067 23.10151718 C 17.37032111 29.58092247 23.48955937 C 16.94744926 27.22135334 23.17396427 C 13.09596608 28.08523273 21.82051407 C 12.60407166 29.44107451 21.73219855 C 11.21826711 29.70196548 21.24536324 C 10.82226290 31.03911845 21.07272517 H 14.78475987 29.74396620 22.54773322 H 17.06675566 30.62481581 23.44899255 H 12.49122876 27.23299625 21.53206286 H 10.56785133 27.63397626 21.09287033 H 11.54344113 31.82285122 21.29917609 O 20.68027227 30.01661200 24.73472297 O 19.13287166 31.48968733 24.26738361 N 19.55549074 30.33411563 24.34361137 C 18.64289790 29.24430629 23.93432507 C 19.08963089 27.92377375 24.00902682 C 18.22647942 26.90469567 23.62270506 H 20.09529820 27.71724934 24.36462195 H 18.52670821 25.85922703 23.66206940 NAME = C15H24O5(3):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H24O5/c1-6-13-9(3)12-10(4)14(17,19-13)11(5)15(18-12,20-13)8(2)7-16/h7-12,17H,6H2,1-5H3/t8-,9-,10+,11-,12+,13-,14-,15-/m0/s1 # SMILES : O=C[C@@H]([C@]12O[C@@H]3[C@@H]([C@@](O1)(CC)O[C@]([C@@H]2C)([C@@H]3C)O)C)C # Smarts: Unknown # Reference code: LADWUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.88216273 39.11565118 31.13071484 H 34.03780572 38.52935276 33.20074924 H 33.23308189 38.28830877 30.81155732 C 34.16087190 41.23025534 34.13998933 H 33.23595585 40.72223380 33.83347348 H 33.90359873 42.27772556 34.34211029 H 34.51960621 39.38996316 30.28231901 H 33.23477790 39.97247998 31.35693456 H 34.49887562 40.77975674 35.08165619 O 36.51418666 37.62063100 31.10936485 C 38.28483319 38.95064900 30.23124393 C 37.42668411 38.66114357 31.46895129 C 38.22028515 38.26194269 32.74301076 C 37.14991618 38.05844156 33.82724482 C 36.16172485 36.94013559 33.42596230 C 35.50266487 37.40512924 32.11797544 C 39.07118670 37.72560312 29.73670263 C 36.78583972 35.54886951 33.31126111 H 36.45589180 38.91972719 28.93760027 H 38.68897147 37.28676284 32.55272128 H 35.38385049 36.92264626 34.20896297 H 34.85980926 36.61684839 31.69943192 H 38.39763991 36.90162548 29.47055645 H 39.76291649 37.36426632 30.50880329 H 39.66460876 37.99323641 28.85396802 H 39.73147683 38.98938792 34.10996114 H 37.41410932 35.45994270 32.41595948 H 35.99820675 34.78670599 33.23704484 H 37.40195287 35.31606110 34.18847435 O 37.77710756 37.81617934 35.05488674 H 37.07941386 37.77263607 35.73074419 O 37.74077864 40.38167415 28.36540987 O 36.72518757 39.88430655 31.72999308 O 36.40741754 39.29303371 33.98618123 C 37.41430363 39.47040337 29.09574292 C 35.76206580 39.74444344 32.78669594 C 35.24702489 41.14965613 33.06910737 C 39.29600286 39.27081214 33.14521359 H 38.97926728 39.76274403 30.48251382 H 36.12596681 41.73757939 33.36856019 H 34.89491705 41.57328755 32.11874938 H 38.88073886 40.28068486 33.23967423 H 40.10625587 39.29790607 32.40563059 NAME = C7H6N2:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) # SMILES : c1ccc2c(c1)[nH]cn2 # Smarts: Unknown # Reference code: BZDMAZ02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.80585403 29.62585980 27.46048393 N 29.61976761 31.69837725 29.61099132 C 28.81207987 30.58070142 29.77906320 C 28.56326955 28.30869240 28.84251766 C 27.50013092 28.12423097 29.72350286 N 30.26928071 30.08280507 28.18664876 C 29.20499294 29.54715998 28.88863400 C 27.74004083 30.37113903 30.65533165 C 30.46295393 31.36042599 28.66404498 C 27.09584105 29.13867804 30.61462510 H 28.87221339 27.52118054 28.15537432 H 27.43023270 31.15734488 31.34259218 H 26.96854108 27.17305445 29.72366121 H 31.24946202 31.99771230 28.26908006 NAME = C10H10O4:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H10O4/c1-7(9(11)12)14-10(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)/t7-/m0/s1 # SMILES : C[C@@H](C(=O)O)OC(=O)c1ccccc1 # Smarts: Unknown # Reference code: SULROH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.19290226 25.61959799 23.09609354 C 15.39803641 26.45110500 22.30991723 H 15.36664305 26.30766270 21.23007208 C 14.64561203 27.46784973 22.90259905 H 14.02525016 28.11699256 22.28445582 C 14.68991045 27.65558240 24.28665771 H 14.10482768 28.45001990 24.74935030 C 15.48405187 26.82885766 25.07612366 C 18.54551393 23.10967455 25.48175881 H 18.01226270 22.80615248 26.39314367 C 19.79974411 23.88010076 25.90509184 C 18.91002601 21.90393506 24.62386386 H 19.44537289 22.22107730 23.72026333 H 19.54782585 21.21602144 25.19149321 H 17.99866244 21.37192944 24.32610261 O 17.69726432 23.95234064 24.68904832 O 20.37739902 23.27763013 26.97920378 H 21.18532602 23.79072976 27.17542112 H 15.53771289 26.95880448 26.15610871 C 16.23800158 25.80515979 24.48537829 C 17.07155284 24.95598242 25.37629834 O 17.19108403 25.10756989 26.57719978 O 20.25484054 24.85317131 25.35216570 NAME = C17H14ClF3N2O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H14ClF3N2O2/c1-10(11-5-3-2-4-6-11)23-15(24)22-14-8-7-12(18)9-13(14)16(23,25)17(19,20)21/h2-10,25H,1H3,(H,22,24)/t10-,16+/m1/s1 # SMILES : Clc1ccc2c(c1)[C@@](O)(N(C(=O)N2)[C@@H](c1ccccc1)C)C(F)(F)F # Smarts: Unknown # Reference code: QEYFIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.57630997 40.17581014 41.98995468 C 42.72131945 39.89423689 35.68885840 C 41.74781218 39.33528782 34.86054755 C 41.86897229 39.42514260 33.47438543 H 42.43269105 43.04548396 39.17970587 H 41.73653887 42.03405455 41.30528544 H 42.58874480 39.83444776 36.76978651 H 40.88698987 38.83441553 35.30402984 H 41.10900829 38.99187926 32.82468816 H 41.95637078 40.12951866 42.88319843 Cl 43.62906557 37.80870229 42.81518424 F 47.37454323 40.91690508 37.87248859 F 46.39019039 42.16649945 39.37159293 F 47.05272156 40.14760591 39.88497057 O 45.36231734 39.08551372 37.94660979 N 44.49926467 41.25081236 37.45545772 N 43.14049155 42.33193668 39.04403858 C 45.08242897 40.36305109 38.47881573 C 46.50307815 40.89927571 38.90722731 C 43.59890765 42.26803686 37.73178446 C 43.25586284 41.29854311 39.95480736 C 43.48769818 39.15231395 41.71861315 C 44.28985161 39.20084209 40.58272942 C 44.18274318 40.27832926 39.69951967 C 44.95221397 41.09830846 36.04929209 C 45.66286518 42.34764631 35.50747981 C 43.83464965 40.55731223 35.15683781 C 42.97137688 40.08411579 32.93023753 C 43.94116886 40.64404141 33.76195627 H 44.51138239 38.64809319 37.76806748 H 45.01003933 38.40954403 40.38758078 H 45.70260063 40.29920857 36.10357568 H 46.27902441 42.08099771 34.63980652 H 46.33927964 42.75089011 36.26963355 H 43.07869777 40.16854311 31.84868493 H 44.78915258 41.15700408 33.31087621 O 43.19356457 43.06456223 36.89462215 H 44.95174334 43.12723114 35.22125992 NAME = C15H20N2O2(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H20N2O2/c18-13-6-1-5-12-15(19)7-3-9-16-8-2-4-11(14(15)16)10-17(12)13/h1,5-6,11,14,19H,2-4,7-10H2/t11-,14-,15-/m1/s1 # SMILES : O=c1cccc2n1C[C@H]1CCCN3[C@H]1[C@@]2(O)CCC3 # Smarts: Unknown # Reference code: QICQUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.01389485 22.99189641 27.26692085 C 28.75521997 22.07028214 28.46571728 C 27.72786702 23.44918450 26.57310271 C 26.66042669 22.58358348 26.43744756 C 25.52817741 22.96257026 25.68381405 H 29.20961188 21.73737160 25.76273650 H 30.90452818 23.70329913 27.93147415 H 28.12329598 21.21795644 28.18394619 H 29.73469138 21.64823617 28.73931119 H 26.69260484 21.60948031 26.91463406 H 24.69714969 22.26313326 25.58097978 C 28.17415331 22.84291122 29.64627621 C 29.12151191 23.97042112 30.02711185 H 27.18719635 23.25507385 29.38757563 H 28.03283071 22.17584741 30.50827717 H 30.06801687 23.53069271 30.42281401 N 27.67259622 24.67795965 25.97497100 O 26.54033827 26.29373501 24.77672488 C 30.57828026 26.95566505 28.24523541 C 31.02058694 26.29111933 26.93844901 C 30.07866060 25.14313833 26.54998477 C 29.91207172 24.16369104 27.71568201 C 25.46555050 24.19374323 25.09301777 C 26.53395285 25.14703580 25.23217966 C 28.73040585 25.68860013 26.10200588 H 31.34835287 27.65741346 28.59655489 H 29.66503954 27.54836869 28.09051189 H 31.08094115 27.02990589 26.12517234 H 30.52483680 24.57536296 25.72201219 H 24.60563802 24.52039592 24.51227483 H 28.35649947 26.45450823 26.79578411 H 28.80902165 26.18156457 25.12517252 N 29.39454869 24.86011208 28.90001501 C 30.32544415 25.91102161 29.32667312 H 31.29732124 25.45687065 29.63472888 H 29.90199901 26.38645566 30.22312857 H 28.69465162 24.58155813 30.83568818 H 32.03480334 25.87890123 27.06223414 NAME = C20H16F2O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H16F2O2/c1-12(23)20-18(14-4-8-17(22)9-5-14)10-15(11-19(20)24)13-2-6-16(21)7-3-13/h2-9,11,18,23H,10H2,1H3/b20-12-/t18-/m0/s1 # SMILES : Fc1ccc(cc1)C1=CC(=O)/C(=C(\O)/C)/[C@@H](C1)c1ccc(cc1)F # Smarts: Unknown # Reference code: LANSUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 27.93947722 35.58085256 21.83818092 O 22.87750830 33.31298241 28.54240086 H 19.41675078 36.57071504 28.28614949 C 21.06249490 35.35820846 28.95416220 C 22.02231402 35.44541321 27.95058465 C 22.91975025 34.33842148 27.78158576 C 23.88323217 34.36867501 26.68790350 H 24.41033611 33.43342699 26.50023554 C 24.16612108 35.50293862 25.99858840 C 23.50629008 36.79283869 26.42504012 H 24.12778587 37.25839893 27.21033580 H 23.47397175 37.50118067 25.58714397 C 22.07247732 36.60090887 26.97532295 H 21.83288732 37.52993172 27.51532778 C 21.05737746 36.49327393 25.83815525 C 19.25782528 36.37508316 23.71238287 C 19.71289525 35.19173330 24.27908016 H 19.36229672 34.23623775 23.89223290 C 20.61031014 35.26155506 25.34557097 H 20.95772885 34.33773236 25.80605424 C 25.14542552 35.52675378 24.90173933 C 25.86864502 36.69612446 24.59866586 C 26.81652728 36.72102868 23.57905222 C 27.02850902 35.56353639 22.84007282 C 26.32418091 34.38996415 23.09048640 H 26.50310312 33.50961844 22.47550105 C 25.39008729 34.38069873 24.11994246 H 24.81579867 33.47357365 24.30344898 O 21.02285126 34.31624884 29.75894304 H 21.81664459 33.68869128 29.39939279 C 20.00945294 36.39570079 29.19501316 H 19.34666401 36.06449968 30.00023149 H 20.45858055 37.35803982 29.47971463 C 20.56793590 37.66331957 25.24136750 H 20.89409279 38.63486225 25.61842734 C 19.66689447 37.61884457 24.17834979 H 19.27802863 38.52581809 23.71826997 H 25.70951182 37.60139471 25.18290766 H 27.38705949 37.62022396 23.35304454 NAME = C11H15NO3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H15NO3/c13-9-5-1-2-6-10(9)15-11(14)8-4-3-7-12-8/h3-4,7,9-10,12-13H,1-2,5-6H2/t9-,10-/m1/s1 # SMILES : O[C@@H]1CCCC[C@H]1OC(=O)c1ccc[nH]1 # Smarts: Unknown # Reference code: QIFJAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.91107973 30.65705743 22.07751352 N 24.46132239 31.14483275 24.77981504 H 23.51902413 31.37398887 24.48402910 C 24.99729238 31.27787487 26.02385401 H 24.41367649 31.66463004 26.85110891 O 26.06418386 29.93236652 21.78947716 O 27.61935092 31.26956391 19.84456474 H 27.62844620 31.44340446 20.80014315 C 27.15293069 29.93081731 19.67093582 H 27.88666916 29.21958085 20.10188992 C 27.01771764 29.66397504 18.17454070 H 27.99802494 29.81244937 17.70063768 H 26.34283769 30.42415416 17.74854512 C 26.47443415 28.25724029 17.89919065 H 26.34621013 28.11261808 16.81689317 H 27.21346022 27.50633880 18.22569060 C 25.14841624 28.01493701 18.63036489 H 24.80387307 26.98290046 18.47224194 H 24.37019817 28.66984963 18.20463569 C 25.27768157 28.29288034 20.13382157 H 25.96885793 27.56865102 20.59486484 C 25.81461749 29.70244957 20.37121245 H 25.08702980 30.45503242 20.03244006 C 25.02615267 30.42086102 22.52340974 C 25.40313804 30.63707058 23.91321471 C 26.31835722 30.84604232 25.96939985 H 27.01114228 30.82800708 26.80317150 C 26.57575074 30.44203368 24.64103377 H 27.50212517 30.04617652 24.24168194 NAME = C7H10O5:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C7H10O5/c8-2-5(10)3-1-4(9)7(12)6(3)11/h3,5,8,10-12H,1-2H2/t3-,5-/m1/s1 # SMILES : OC[C@H]([C@H]1CC(=O)C(=C1O)O)O # Smarts: Unknown # Reference code: SUPVOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.37768171 26.63154342 18.86227068 H 26.16491892 27.19764194 18.65381032 C 24.40309423 23.82428609 16.82948041 C 24.38106100 24.65611995 18.02428015 C 25.24042364 25.70455743 17.89660142 C 25.93319337 25.74410674 16.55572823 H 25.56369738 26.61598232 15.98504717 C 25.44668229 24.43846216 15.88834282 H 26.26921528 23.71851636 15.76886707 H 25.00706891 24.60660697 14.89630619 O 23.58817245 24.37838394 19.09165073 H 23.76970308 25.04771560 19.77420399 O 27.95316208 24.96616401 17.58807794 H 28.91397835 24.87481840 17.49664364 O 27.59798131 27.85145098 18.01290907 C 27.47554030 25.86227527 16.58758126 H 27.83017148 25.55079381 15.58421580 C 28.01140300 27.28494077 16.75543496 H 27.64551010 27.89646533 15.91322592 H 29.11436040 27.26466933 16.71076222 H 27.78472853 28.80166206 18.01149985 NAME = C7H5N3O:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11) # SMILES : O=c1[nH]nnc2c1cccc2 # Smarts: Unknown # Reference code: BZTRZO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.46252744 44.35583529 46.30417405 C 47.56481022 43.38862654 47.29427302 C 47.08217293 43.64399145 48.59052395 C 46.49820765 44.86274035 48.89838077 C 46.38751026 45.85274018 47.90508684 H 47.82868859 44.18216565 45.29317920 H 48.02127226 42.42550454 47.06809146 H 47.16883366 42.87607457 49.35887530 H 46.11693352 45.08518479 49.89398789 C 46.73960172 46.64738269 45.60105118 H 45.97791078 48.57903754 45.52759903 N 45.79101209 47.06097151 48.27045801 N 45.66529150 47.99028568 47.41207658 N 46.11996798 47.78226841 46.14502003 O 47.09369567 46.62029998 44.42954069 NAME = C15H12Br2O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H12Br2O2/c1-15(2)18-13-5-3-9(16)7-11(13)12-8-10(17)4-6-14(12)19-15/h3-8H,1-2H3 # SMILES : CC1(C)Oc2ccc(cc2c2c(O1)ccc(c2)Br)Br # Smarts: Unknown # Reference code: QIXRUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.24802942 29.99680185 38.53136665 C 31.75876142 29.89781061 39.83330226 H 30.78382164 29.43958120 39.99405801 C 32.51500294 30.35955018 40.90925814 H 32.13634312 30.28411158 41.92649445 C 33.51549563 30.55706445 38.27857928 C 34.02357498 30.62423959 36.89828721 C 35.37301232 30.38854133 36.59638176 H 36.06532230 30.11434035 37.39051166 C 35.82170477 30.48555003 35.28331822 C 30.92842686 30.27704407 36.52744455 H 28.97683125 30.30028990 37.44490684 C 30.57610475 29.36621046 35.36121107 H 29.89480535 28.57415270 35.69337336 H 31.48333713 28.89741565 34.96168440 H 30.09007908 29.94600361 34.56817850 Br 34.80850092 31.57421262 42.11650710 O 31.84574954 31.31272786 36.12078988 C 33.76580032 30.92253450 40.65859095 C 34.26840125 31.02514901 39.36562538 H 35.24080896 31.48319533 39.19320889 C 33.14644651 30.94772544 35.84459608 C 34.95492890 30.81466419 34.24184723 H 35.32134846 30.88927433 33.22007918 C 33.61145640 31.04422406 34.53362479 H 32.90970045 31.31735933 33.74669866 C 29.73806181 31.01771222 37.11760112 H 29.29977440 31.68615466 36.36731004 H 30.05748696 31.62188593 37.97514651 Br 37.66036799 30.15291391 34.90121529 NAME = C9H16OS2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H16OS2/c1-8(2)7-9(3)11-5-4-6-12(9)10/h1,4-7H2,2-3H3/t9-,12+/m0/s1 # SMILES : CC(=C)C[C@@]1(C)SCCC[S@]1=O # Smarts: Unknown # Reference code: SUPYUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.83882177 23.51424536 25.63724470 S 21.64712564 26.19835726 22.35126711 O 21.82845999 27.61964128 21.89852136 C 20.24666136 26.26586534 23.55613124 C 19.93988170 24.95520456 24.27566116 C 21.08404883 24.47566989 25.16622558 C 23.04843213 25.77335621 23.56268093 C 23.23899301 26.93329682 24.56082617 C 24.57532431 26.99363305 25.26702603 C 24.80981959 26.01794037 26.38681909 C 24.26543443 25.55288757 22.66492799 H 20.46375315 27.09458081 24.24524065 H 19.40922240 26.57939226 22.91826073 H 19.03577907 25.09833956 24.89175187 H 19.70196088 24.17243802 23.54059382 H 21.29226599 25.18772271 25.97863061 H 22.43831851 26.90913922 25.31543662 H 23.09450683 27.85658439 23.97605762 H 24.03945145 26.12797401 27.16684372 H 24.73946732 24.97841846 26.03458152 H 24.05583461 24.79152536 21.90235029 H 25.13009591 25.23036229 23.25883238 H 24.53440028 26.49116096 22.16243662 H 25.30748105 28.61247683 24.10383685 C 25.49238991 27.90350229 24.91139691 H 25.79187843 26.16712602 26.85136262 H 26.45612780 27.96822263 25.41763749 NAME = C4H6O2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 # SMILES : CC(=O)C(=O)C # Smarts: Unknown # Reference code: CABBIQ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.83342710 9.57522316 12.77532914 H 8.19603116 8.54384055 12.66092258 H 7.45913768 9.73992477 13.78958347 H 7.02217064 9.68756424 12.04210940 C 8.93913849 10.54840251 12.47607323 C 9.58693575 10.44759749 11.05943348 C 10.69264713 11.42077684 10.76017756 H 10.33004308 12.45215945 10.87458412 H 11.06693656 11.25607523 9.74592324 H 11.50390359 11.30843576 11.49339730 O 9.34303855 11.38746712 13.26125797 NAME = C24H34N2O4S2:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C24H34N2O4S2/c1-15-11-17(3)23(18(4)12-15)31(27,28)25-21-9-7-8-10-22(21)26-32(29,30)24-19(5)13-16(2)14-20(24)6/h11-14,21-22,25-26H,7-10H2,1-6H3/t21-,22-/m0/s1 # SMILES : Cc1cc(C)cc(c1S(=O)(=O)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1c(C)cc(cc1C)C)C # Smarts: Unknown # Reference code: OTOPAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.31697026 32.14818781 44.99523130 C 36.16885717 32.56830544 45.66522408 C 39.63910195 32.34161021 44.16382123 C 34.92175226 31.72730272 45.67755778 O 37.41483860 32.31618039 41.56717490 H 37.30651904 31.19941838 44.45785492 H 39.35076688 31.36921625 43.75178791 H 40.53586961 32.22846704 44.78196931 H 39.92025730 32.97236390 43.30933201 H 34.02503413 32.33801741 45.50508971 H 34.79198464 31.23031035 46.65049507 H 34.95757765 30.94667622 44.90826220 H 35.30874207 32.39189139 42.48310169 H 31.45723315 35.48717722 39.04015729 C 34.63523235 34.82636639 38.32830224 C 33.43618491 34.61722273 39.00464937 C 32.11035638 34.92066993 38.36247456 H 34.60851125 35.22928912 37.31437919 H 36.75003434 35.18221661 37.03919242 H 32.23309948 35.50153690 37.44059153 H 31.57882164 33.99276854 38.10395748 C 37.78247074 36.10905063 42.23940810 C 38.48136258 36.61125457 43.51847215 C 38.78044379 38.11249796 43.42928130 C 37.50883434 38.92377461 43.16964430 C 36.77990577 38.42605644 41.91830415 C 36.49917516 36.92138962 41.99157369 C 38.49395061 34.16758579 45.61360827 C 36.22156175 33.78944216 46.33821167 C 37.35896577 34.60789413 46.34402563 C 37.26556117 35.87746084 47.15786834 C 35.91942330 34.01670294 40.20076597 C 35.89005552 34.53987508 38.88610341 C 33.50527705 34.09260815 40.29726734 C 34.71627348 33.78464989 40.91881690 C 37.09081996 34.82385488 38.01755661 C 34.64482341 33.24787761 42.32749125 N 39.70821511 35.84458324 43.80019526 N 37.56921531 34.66219835 42.34944818 S 39.91445906 35.26097824 45.35345053 S 37.48258147 33.66195550 41.03348221 O 39.79307278 36.40827409 46.22772961 O 38.58500142 34.05185742 40.17971224 H 39.89652319 35.10867999 43.11705417 H 37.02617299 34.33097697 43.14550436 H 38.47022132 36.24614154 41.38901504 H 37.76659854 36.45483698 44.34673298 H 39.26786631 38.42088807 44.36329012 H 37.75683246 39.99035315 43.07303050 H 36.83773297 38.84118052 44.04185912 H 35.83647385 38.97221461 41.77393348 H 37.39675199 38.63557262 41.02809086 H 35.78857367 36.71251819 42.81005762 H 36.01984848 36.57467303 41.06680084 H 35.34404609 34.13053779 46.89101210 H 36.28667455 35.91673129 47.65025862 H 38.04680677 35.92558746 47.92468763 H 37.38455074 36.78494811 46.55328921 H 32.58160536 33.91245856 40.85097934 H 37.74794987 35.58479922 38.45586917 H 37.71374001 33.93512185 37.86696063 H 33.61720005 32.94241650 42.55517806 H 34.91790482 34.01534819 43.06867365 H 39.51243277 38.27493961 42.62138179 O 41.13466660 34.48581379 45.33300592 NAME = C18H16NOP:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H16NOP/c1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14H,1H3 # SMILES : CC(=O)c1cccn1P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: QOFXEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.12957408 30.94734616 19.51498355 C 28.94657362 29.29808596 18.13541809 H 28.04982111 28.90117639 18.61154899 C 29.50087221 28.64831336 17.03030127 H 29.03771043 27.74168223 16.64065903 C 30.65644153 29.15624106 16.43311928 H 31.09667013 28.64644265 15.57565831 C 29.68408669 33.49803937 16.80687091 H 29.48574093 32.49545406 16.44946187 C 29.16151366 34.71348260 16.38130476 H 28.44737340 34.84457269 15.57548379 C 29.73559743 35.71444602 17.18470150 H 29.56020153 36.78316944 17.11936378 C 30.70071180 30.98201210 18.03418538 C 31.25233667 30.31685230 16.92901310 H 32.15213149 30.70771855 16.45461821 C 34.09299978 31.86608475 18.76686438 H 33.86998200 31.38581306 19.72136491 C 35.38912549 31.82349447 18.25413210 H 36.17287287 31.30249370 18.80425206 P 31.40739339 32.49338172 18.84004194 N 30.55794579 33.71434137 17.83931707 O 32.24788505 34.90888268 19.73445179 C 33.07398961 32.52873689 18.06962125 C 35.68414500 32.46045736 17.04707398 H 36.69896851 32.43700945 16.65001031 C 34.67692063 33.13652830 16.35598590 H 34.90352593 33.64145723 15.41650023 C 33.37649202 33.16922909 16.86163533 H 32.59673173 33.69773715 16.31328314 C 30.60018683 35.08864160 18.08700092 C 31.47273286 35.63956944 19.10503135 C 31.41210558 37.12918594 19.37385218 H 32.09951189 37.36933993 20.19037288 H 30.39445971 37.44215783 19.64482071 H 31.70280006 37.69715012 18.47869312 NAME = C13H13ClN2O3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H13ClN2O3/c1-18-13(17)16-10-4-3-9(10)11(16)7-19-8-2-5-12(14)15-6-8/h2-6,9-11H,7H2,1H3/t9-,10+,11-/m1/s1 # SMILES : COC(=O)N1[C@H](COc2ccc(nc2)Cl)[C@H]2[C@@H]1C=C2 # Smarts: Unknown # Reference code: QOMSOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.58042997 17.84941886 25.04632420 C 20.46242589 16.64348460 24.54400136 C 20.23361031 16.22283618 23.11193589 C 19.18353956 15.42586326 23.39414510 C 19.25324658 15.70005057 24.88430380 C 19.25335894 18.95821163 24.05947923 C 17.16529945 17.11622536 25.45260728 C 15.07494792 16.03623974 25.60972203 N 18.50357000 16.89519377 25.33129307 O 20.50084140 19.59807857 23.76327898 O 16.49691937 15.92270721 25.42601200 O 16.63751463 18.21035236 25.59066252 H 19.98972655 18.28947956 25.96885954 H 21.44947677 16.54146302 25.00173953 H 20.70868654 16.53691907 22.18275061 H 18.47743847 14.85718573 22.79059110 H 19.28882907 14.87516122 25.60448558 H 18.80702090 18.53994617 23.14144357 H 18.54053547 19.66822775 24.50475593 H 14.62611888 16.65020388 24.81876481 H 14.84129296 16.48339571 26.58411410 H 14.69425832 15.01200998 25.55974641 C 19.34140128 21.17265059 22.27782216 C 19.49134238 22.25037669 21.40715688 C 20.77561966 22.75004751 21.19323909 Cl 20.99070839 24.10147999 20.10201317 H 18.63160501 22.69189924 20.90780812 C 20.48302622 20.64562367 22.89459815 C 21.72418113 21.23347146 22.60281936 N 21.86600055 22.26451424 21.76856145 H 22.62825112 20.84085518 23.07326526 NAME = C16H12ClN:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H12ClN/c1-11-10-16(13-7-2-4-8-14(13)17)18-15-9-5-3-6-12(11)15/h2-10H,1H3 # SMILES : Clc1ccccc1c1cc(C)c2c(n1)cccc2 # Smarts: Unknown # Reference code: QOQRIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.75803885 40.35926744 28.47059859 C 25.68646936 38.76835076 26.99603457 H 25.18239528 39.38314416 26.25030744 C 26.00185789 37.45735726 26.71163431 H 25.76038344 37.00231413 25.75167759 Cl 26.86910972 32.10084195 30.11415952 N 26.93369743 35.35656984 27.33020067 C 27.53028189 34.58644063 28.22862816 C 27.91778743 35.06121173 29.51052169 H 28.43920697 34.39303811 30.19377338 C 27.66023602 36.36164028 29.88859298 C 26.65516606 36.64502457 27.67336889 C 26.98925163 37.20506845 28.95085807 C 28.07998109 36.86498177 31.23986884 H 28.58881180 36.07778596 31.80749865 H 27.21392499 37.20070276 31.82896134 H 28.76404434 37.72206266 31.15696182 C 27.85527270 33.20351617 27.78648498 C 28.40349415 33.03899612 26.50255968 H 28.54019561 33.93498708 25.89871879 C 28.75977152 31.78841855 26.01067890 H 29.19175220 31.69895814 25.01451687 C 28.56152403 30.65300315 26.79841216 H 28.83514888 29.66542969 26.42786262 C 27.99681380 30.77889798 28.06505409 H 27.80832497 29.90291033 28.68295171 C 27.64791511 32.04114245 28.54934841 C 26.65057292 38.55691840 29.21008913 H 26.89616611 38.99825937 30.17557451 NAME = C19H13NO2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C19H13NO2S/c1-23-14-9-6-13(7-10-14)8-11-15-16-4-2-3-5-18(16)22-19(21)17(15)12-20/h2-11H,1H3/b11-8+ # SMILES : N#Cc1c(=O)oc2c(c1/C=C/c1ccc(cc1)SC)cccc2 # Smarts: Unknown # Reference code: QOQSUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.52369570 46.13358443 45.32244994 C 46.75006073 46.71944933 47.37097647 C 46.12609539 48.97664830 47.93288850 H 45.98031180 49.76767924 48.66532668 C 45.78242997 49.21146513 46.61062501 H 45.38939913 50.18369548 46.31720820 C 45.93226624 48.19541672 45.65653004 H 45.66439883 48.37706317 44.61617754 C 46.63834422 47.72874295 48.34999265 C 46.77021760 48.35138611 52.04155868 H 46.59962985 47.35244009 52.44445428 C 46.44438978 49.06486367 54.37109660 H 46.27590594 48.01698049 54.62245461 C 46.38986710 50.02113174 55.37016262 H 46.17524203 49.72389263 56.39698499 C 46.61485505 51.37827724 55.06904085 C 46.72361484 49.40869227 53.02982642 S 46.51746730 52.49945560 56.41354860 H 46.11620773 54.38700522 54.92788966 O 47.18212510 45.46211956 47.66771548 O 47.87999202 43.94018124 49.14315702 C 47.53104495 45.08312023 48.96750459 C 47.45847118 46.13123833 49.98849960 C 47.92871163 45.71670480 51.26394122 N 48.31742912 45.36520029 52.30589339 C 47.02352171 47.42802741 49.72215061 C 46.97259050 48.49093292 50.70521840 H 47.08030142 49.49752781 50.30085306 C 46.89858347 51.73772103 53.73779406 H 47.08270363 52.77639302 53.47118097 C 46.95081435 50.77025754 52.74544886 H 47.18013369 51.08653798 51.72776227 C 46.86759127 54.11192485 55.67777559 H 47.87503175 54.14936503 55.24621571 H 46.81307504 54.82300323 56.50984218 NAME = C12H18O6:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H18O6/c1-6(7-2-4-18-12(7)16)9(14)11-10(15)8(13)3-5-17-11/h8-11,13-15H,2-5H2,1H3/b7-6+/t8-,9-,10-,11+/m1/s1 # SMILES : O[C@@H]1CCO[C@H]([C@@H]1O)[C@@H](/C(=C/1\CCOC1=O)/C)O # Smarts: Unknown # Reference code: QORSIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.27784486 40.31587726 34.60982105 H 35.47456448 39.42157769 35.53463257 H 34.43385699 42.94427898 36.66149170 O 37.01092489 40.48428083 37.27674151 O 38.38769181 41.35089462 31.75199116 O 37.19035094 39.51807098 32.26499975 C 37.03120200 41.87193755 36.94663318 H 38.03353571 42.14179960 36.55879628 C 38.06174580 40.14909813 38.18169347 H 39.03973967 40.39253333 37.72619740 H 38.00831353 39.06168713 38.31665899 C 36.21117891 41.21236403 34.65227987 C 35.33136001 40.00475518 34.61332864 H 35.54496011 39.37737539 33.74608009 C 37.51960234 40.64433118 32.56304877 C 37.16818907 41.49264089 33.73615205 C 37.89475047 40.87903817 39.51270589 H 38.73785869 40.65440185 40.18510993 H 36.98013190 40.52135956 40.01056579 O 36.70980075 44.10579729 37.93176322 H 37.63830465 44.40173184 37.95090754 O 39.01480578 42.98532588 38.84484648 C 36.74880926 42.70797286 38.21182710 H 35.75274300 42.42463456 38.58304816 C 36.01149916 42.16146601 35.82075303 H 36.22759331 43.19002691 35.49174382 C 38.06929906 42.70131472 33.68813330 H 38.92272533 42.59043298 34.37618798 H 37.56483499 43.64104313 33.95072451 C 38.55241598 42.70077811 32.23234676 H 37.94756288 43.36728116 31.59833564 H 39.60945822 42.96705220 32.11701268 H 39.61183567 43.07118358 39.60218532 C 37.77786034 42.39201867 39.30289018 H 37.46150543 42.88939575 40.23587948 NAME = C16H13BrN2O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H13BrN2O2/c17-12-7-5-11(6-8-12)15(10-19(20)21)14-9-18-16-4-2-1-3-13(14)16/h1-9,15,18H,10H2/t15-/m0/s1 # SMILES : O=N(=O)C[C@H](c1c[nH]c2c1cccc2)c1ccc(cc1)Br # Smarts: Unknown # Reference code: QOSRUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.89152480 26.50994650 33.08973869 Br 34.29783711 30.12227823 27.14953159 C 34.15219282 29.16516786 33.99604130 C 32.99046524 29.82771528 33.66243162 H 32.51976018 29.95240139 32.69365204 N 32.43837348 30.39386416 34.79193161 H 31.59812887 30.95518734 34.80742459 C 34.33113959 29.33830747 35.41474855 C 33.87925035 28.18316037 30.81233575 C 33.70207250 28.58242905 29.48668796 H 32.93187257 28.12249296 28.87065989 C 33.23388527 30.11598708 35.88369034 C 33.09430128 30.48035219 37.22513552 H 32.24843845 31.07714894 37.56705960 C 34.07910802 30.05464601 38.11053614 H 34.00180951 30.32080789 39.16418057 C 34.88217555 26.88422863 33.35967776 H 35.07559316 26.67177954 34.41768402 N 35.88330161 26.05147769 32.58693183 O 35.44433922 25.15458495 31.86978769 O 37.07137514 26.33655389 32.73198345 C 35.06007648 28.38768272 33.07745622 H 36.10183610 28.62753220 33.34211185 C 34.87072709 28.75791607 31.61676900 C 34.52977813 29.57034292 28.95947720 C 35.53082550 30.15583444 29.73290131 H 36.17968675 30.91948604 29.30850035 C 35.69169373 29.74223229 31.05379894 H 36.47584123 30.19637731 31.66116947 C 35.17729325 29.28961408 37.66932063 H 35.93318848 28.97970605 38.39024265 C 35.31348455 28.92893886 36.33410448 H 36.17682443 28.34653873 36.00939816 NAME = C18H17NO2S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H17NO2S/c20-17-16(22-15-9-5-2-6-10-15)11-14-12-21-18(19(14)17)13-7-3-1-4-8-13/h1-10,14,16,18H,11-12H2/t14-,16-,18+/m0/s1 # SMILES : O=C1[C@@H](Sc2ccccc2)C[C@@H]2N1[C@H](OC2)c1ccccc1 # Smarts: Unknown # Reference code: QOTNIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 51.80583748 42.15069932 51.91864437 C 52.85051876 44.01897674 52.20256210 H 52.27695469 44.54664163 51.44024966 C 53.85212326 44.69161703 52.90491739 C 54.17002079 42.48490338 61.49844041 H 53.69125649 41.54860010 61.21053313 H 53.66039423 42.28742113 63.58916159 H 54.07419100 45.73609132 52.69224566 O 55.65532890 43.34597896 57.34788841 C 54.59619075 44.01894980 53.87725900 C 55.65762955 44.72330446 54.69742121 H 56.51242267 44.04332538 54.86637817 C 54.33625085 42.66874005 54.13953395 H 54.91386875 42.15104249 54.90679441 C 55.38450069 44.52969642 57.20559249 C 53.33242332 42.00082403 53.43985486 H 53.13331199 40.94997998 53.65003281 C 55.42420245 44.45869496 60.88587108 C 54.81563045 43.24740208 60.52489308 H 54.87467050 42.90078838 59.49334100 C 54.15647709 42.89570713 62.83319887 C 54.78535757 44.08871380 63.19401402 H 54.77895128 44.42007698 64.23257351 C 55.40556079 44.87675818 62.22474762 S 56.30017251 45.48227057 59.72806217 O 56.07557800 45.93583390 54.06044029 N 55.17950611 45.16538225 56.01146131 C 56.19030996 46.97160192 55.04517136 H 56.03605577 47.92938918 54.53424741 H 57.19238268 46.96140383 55.51318725 C 55.17061866 45.59918766 58.30226497 H 54.14511884 45.50166331 58.68843038 C 55.38413208 46.93756908 57.56493108 H 54.74015641 47.73364807 57.95152407 H 56.42746513 47.26454930 57.69226793 C 55.11805691 46.62124507 56.08113232 H 54.13100743 46.98639243 55.75207548 H 55.86868844 45.82470210 62.49824121 NAME = C14H13N3O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13N3O3/c1-10(13-4-2-3-5-14(13)18)15-16-11-6-8-12(9-7-11)17(19)20/h2-9,16,18H,1H3/b15-10+ # SMILES : Oc1ccccc1/C(=N/Nc1ccc(cc1)N(=O)=O)/C # Smarts: Unknown # Reference code: QOYHES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.71829732 25.02315414 23.88634269 N 19.92773509 19.14949191 23.49682560 C 19.48646109 20.40346066 23.86609246 C 19.04607016 21.27516628 22.84662556 H 19.06437137 20.94410791 21.80702920 C 18.59188590 22.54447105 23.15457735 H 18.24946911 23.22757460 22.38101214 C 18.57256414 22.95873568 24.48950254 O 18.08877437 24.63643751 26.00921440 N 18.09271004 24.30091974 24.81888436 C 19.00426457 22.11018813 25.51043927 H 18.97621695 22.46348299 26.53861442 C 19.46038277 20.83667599 25.20676065 H 19.79487198 20.18091299 26.00544249 N 20.37644853 18.24155319 24.38643347 C 20.77738704 17.06333221 23.96609713 C 21.73143277 14.83414572 24.61539240 H 21.74415677 14.53623919 23.56906539 C 20.73082710 16.72567512 22.50012432 H 21.37847167 17.40161444 21.91864933 H 21.05777351 15.70739588 22.28839107 O 20.85493507 17.64414759 26.82415649 H 20.57257911 18.16311209 26.01104473 C 21.25939361 16.11722560 24.97228747 C 21.27517365 16.45115639 26.36431900 C 21.73849828 15.52365592 27.30811613 H 21.72996956 15.82154831 28.35577174 C 22.19121365 14.27361720 26.91222901 H 22.54826280 13.56658365 27.66089876 C 22.18996315 13.92420206 25.55644618 H 22.54579136 12.94605422 25.23694012 H 19.91517760 18.91586898 22.50613310 NAME = C16H12Cl2N4O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H12Cl2N4O4/c1-9(23)15(16(24)19-12-5-3-2-4-11(12)18)21-20-13-7-6-10(17)8-14(13)22(25)26/h2-8,20H,1H3,(H,19,24)/b21-15- # SMILES : Clc1ccc(c(c1)N(=O)=O)N/N=C(\C(=O)Nc1ccccc1Cl)/C(=O)C # Smarts: Unknown # Reference code: QQQEKP11 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 64.42763848 54.62830917 59.57338081 O 60.51525198 54.51918194 58.00147176 N 63.15804451 54.51684300 57.64773985 C 62.05988621 54.62345380 59.80777125 C 60.69325403 54.58440094 59.22194641 C 59.50435344 54.62629377 60.15562445 H 58.59423429 54.58955722 59.54991218 C 63.32337381 54.58996540 59.00038532 C 64.14055702 54.47010778 56.65480764 C 65.52366100 54.49707300 56.91779220 H 65.85377448 54.55743569 57.94942675 C 66.44424773 54.44693939 55.87496184 C 66.02001547 54.36896976 54.54889671 H 66.74136950 54.32972208 53.73378362 C 64.65525569 54.34112295 54.26638033 H 64.29452598 54.28056656 53.24127512 C 63.72997731 54.39106988 55.30389577 H 62.16395638 54.49409128 57.35367753 Cl 62.73863007 55.03469135 67.73811040 O 65.78200648 54.77715971 62.27702125 O 66.56010447 54.88657949 64.31203419 N 63.17605591 54.73384218 61.81393042 N 62.05718339 54.69125948 61.12466773 N 65.63102913 54.83869490 63.50584940 C 64.25677674 54.85556468 64.03231093 C 64.13895992 54.92608656 65.42367475 H 65.04985223 54.96302961 66.01464749 C 62.88640448 54.94727112 66.01263452 C 61.73507278 54.89796283 65.21475534 H 60.75120921 54.91471688 65.68023492 C 61.85248380 54.82804108 63.83919913 H 60.96626919 54.78929932 63.21134077 C 63.10968025 54.80452743 63.20038742 H 59.51271800 55.54037801 60.76318831 H 59.52271506 53.78029599 60.85471385 H 64.08297314 54.71405389 61.30120641 H 67.50788766 54.46946971 56.10944438 NAME = C17H13NO5:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H13NO5/c1-11(15-10-22-16-5-3-2-4-14(15)16)23-17(19)12-6-8-13(9-7-12)18(20)21/h2-11H,1H3/t11-/m0/s1 # SMILES : O=C(c1ccc(cc1)N(=O)=O)O[C@H](c1coc2c1cccc2)C # Smarts: Unknown # Reference code: QUDQAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.73643767 52.09482958 63.73857394 H 47.94882454 51.11149388 63.33381657 C 48.10077347 52.69869622 64.90381317 C 47.50557802 54.01645658 64.86228937 C 47.49734285 55.14409134 65.69882919 H 48.03379229 55.14219352 66.64677004 C 46.79273523 56.27026708 65.28281606 H 46.77297601 57.15511870 65.91839569 C 46.10519248 56.29441821 64.05542223 H 45.56538261 57.19412516 63.76240207 C 46.10469478 55.19034392 63.20326919 H 45.58316499 55.19545038 62.24781909 C 46.81227250 54.07791060 63.63782516 C 48.91761597 52.08337847 65.99086458 H 49.35269304 51.13439664 65.64965135 O 50.03186260 53.00820237 66.24211022 C 51.22040849 52.45723333 66.57971479 O 51.41865014 51.26324889 66.70740128 C 52.26882708 53.50689136 66.77394809 C 52.01761062 54.86597256 66.53387987 H 51.03354652 55.18047369 66.19299635 C 48.15436837 51.85810335 67.29300643 H 48.80892047 51.40338872 68.04650832 H 47.31281908 51.17808709 67.10944596 H 47.75272531 52.79964137 67.68639746 C 53.53693674 53.09287829 67.20382753 H 53.70886072 52.03229957 67.37981172 C 54.55052478 54.02378433 67.39859746 H 55.54313833 53.73194589 67.73278050 C 54.27570067 55.36812176 67.15492735 C 53.02530322 55.80579913 66.72365446 H 52.86241151 56.86561276 66.54356371 N 55.35282239 56.36899769 67.36080524 O 55.08055544 57.55029960 67.14127883 O 56.44943614 55.95392173 67.73837045 NAME = C9H5Cl3:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C9H5Cl3/c10-8-5-9(11,12)7-4-2-1-3-6(7)8/h1-5H # SMILES : ClC1=CC(c2c1cccc2)(Cl)Cl # Smarts: Unknown # Reference code: CALBOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 28.73376489 27.42443139 19.59878077 C 31.02222185 25.95375000 19.17777716 C 31.24527667 25.95375000 17.81261977 C 32.57268570 25.95375000 17.36024069 C 33.63708772 25.95375000 18.26456430 C 33.40812407 25.95375000 19.64633679 H 30.41325970 25.95375000 17.10909829 H 32.77489202 25.95375000 16.28974775 H 34.66032087 25.95375000 17.89012608 Cl 32.47753934 25.95375000 22.86195373 C 31.51264224 25.95375000 21.44204086 C 30.16522291 25.95375000 21.39788263 C 29.72800077 25.95375000 19.96219297 C 32.09140459 25.95375000 20.09122065 H 29.46621609 25.95375000 22.22680604 H 34.23630336 25.95375000 20.35421718 NAME = C14H14N2O4S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H14N2O4S/c1-10-7-11(2)9-12(8-10)15-21(19,20)14-6-4-3-5-13(14)16(17)18/h3-9,15H,1-2H3 # SMILES : Cc1cc(cc(c1)C)NS(=O)(=O)c1ccccc1N(=O)=O # Smarts: Unknown # Reference code: CEFMEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.69668531 48.78413744 40.99180432 C 31.22582876 47.35548954 41.07328836 H 31.66359822 46.74225582 40.27663592 H 31.48795195 46.90148619 42.03857700 H 30.13156993 47.29570110 40.97530153 C 32.73762220 50.59399121 39.76703564 C 32.31593423 49.26214097 39.83470460 C 31.49077006 49.66456220 42.06378338 H 31.00297769 49.29567848 42.96870009 C 31.88971914 51.00299409 42.00402515 C 32.53090761 51.45772888 40.84549799 H 32.88411977 52.48861230 40.78226737 C 31.63536167 51.94265552 43.15327589 H 30.75533751 52.57356149 42.95715059 H 32.48584284 52.61733652 43.31849766 H 31.44733565 51.39525533 44.08504455 H 37.20774851 48.83676093 42.09812349 H 35.77977758 48.66981398 40.05873854 S 34.87551767 50.50961874 38.13599904 O 34.76670451 49.08118786 37.95391006 O 35.34786992 51.37706491 37.08351720 O 35.01599961 53.57252911 39.11121828 O 37.16525721 53.92691107 38.93131801 N 33.37218981 51.09497767 38.58716606 H 33.43654996 52.11612808 38.57707639 N 36.19837476 53.25085751 39.26004555 C 35.91721134 50.75061500 39.59165005 C 36.47753230 51.97803778 39.97051472 C 37.31910912 52.07947585 41.07496266 H 37.75859800 53.04518954 41.31793185 C 37.57272405 50.95029212 41.85059338 H 38.21607622 51.03280507 42.72547591 C 37.00862853 49.72465870 41.49960231 C 36.19818887 49.62494203 40.36918645 NAME = C11H16:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H16/c1-8-9(2)11-5-3-4-10(8,11)6-7-11/h3-7H2,1-2H3/t10-,11+ # SMILES : CC1=C(C)[C@@]23[C@@]1(CCC2)CC3 # Smarts: Unknown # Reference code: SUTXAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.43623341 26.37380752 22.70561758 H 11.25634061 26.40258731 20.27471742 C 13.54166444 24.73151093 20.07260591 H 12.52479188 24.33199874 19.93121646 H 14.07514205 24.59701026 19.12061799 H 12.73979436 24.29848339 22.81310443 C 12.23167048 26.94808474 22.21203888 H 12.29894589 27.92801582 22.70161703 C 12.11685620 26.96628914 20.65927722 H 12.11340108 27.95750032 20.18814807 C 13.58613149 26.16464115 22.10855373 C 14.23899386 23.99815831 21.24856295 H 14.04322632 22.91726783 21.25074762 H 15.32877422 24.12556372 21.16880070 C 13.72482010 24.70336148 22.53130880 H 14.39367634 24.54866139 23.39017519 C 14.82200216 27.02286272 21.92002922 C 14.72207199 27.03822854 20.56807103 C 15.72149840 27.65591291 22.92105068 H 16.19941465 26.89838544 23.56178540 H 15.15500228 28.32148025 23.59202493 H 16.51514180 28.24844828 22.44659521 C 15.46588441 27.69525241 19.46032968 H 15.84210775 26.95332265 18.73868976 H 14.80845753 28.37593143 18.89589305 H 16.32234844 28.27716661 19.82629601 NAME = C16H9F4N3O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H9F4N3O2/c1-7(24)23-11-5-3-2-4-8(11)14(16(23)25)21-22-15-12(19)9(17)6-10(18)13(15)20/h2-6,22H,1H3/b21-14- # SMILES : CC(=O)N1C(=O)/C(=N\Nc2c(F)c(F)cc(c2F)F)/c2c1cccc2 # Smarts: Unknown # Reference code: QUZHUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.93831232 31.59563908 33.75439062 C 29.82221248 31.11942839 32.33075928 H 29.71833155 32.87991913 36.36863084 H 29.02069728 31.69875105 31.86417560 H 29.59572750 30.04731122 32.28213335 H 30.76180743 31.25816617 31.78208603 F 34.20717930 26.77285555 32.05660596 F 36.07428047 24.83442618 31.70951312 F 37.46274229 25.39305529 36.19990689 F 35.64089286 27.30027997 36.57395564 N 33.87125345 28.06819630 34.36800360 C 34.85620773 27.09901133 34.31179657 C 35.01572625 26.42820542 33.08132981 C 35.97200625 25.43736333 32.90814052 C 36.81367038 25.06820273 33.95080311 C 36.66541122 25.72256269 35.16664122 C 35.71222174 26.72194700 35.36693057 H 33.30500274 28.26198042 33.52277561 H 37.56417252 24.29282003 33.81981100 O 31.91746119 29.41876782 33.09410634 N 33.61087008 28.76916736 35.46365604 N 30.92371830 30.98546597 34.57856102 C 32.64967159 29.65993785 35.38643974 C 32.20742270 30.52431628 36.45499135 C 32.63317542 30.65856441 37.77615213 C 32.00099342 31.59953529 38.58784446 C 30.96308350 32.38739337 38.07931223 C 30.52320919 32.26555107 36.75531351 C 31.15838293 31.32439701 35.95000317 C 31.82846952 29.96009853 34.20019921 H 33.44322430 30.03492641 38.15207614 H 32.31654954 31.72229067 39.62329503 H 30.47771132 33.11901080 38.72466402 NAME = C12H4O2S5:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H4O2S5/c13-7-5-3-1-2-4-6(5)8(14)12(7)18-9-10(19-12)17-11(15)16-9/h1-4H # SMILES : O=C1c2ccccc2C(=O)C21Sc1c(S2)sc(=S)s1 # Smarts: Unknown # Reference code: SUTXIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 33.28235420 37.93297080 34.61135539 O 33.92886510 39.51706253 28.80485941 C 34.55229686 40.09458053 31.12792771 C 34.61209288 40.16023498 29.57182084 C 36.33692249 41.57574979 30.39073359 C 37.38187575 42.49658342 30.31434083 C 37.73281054 42.98110289 29.05519671 C 37.05954760 42.55091140 27.89772166 C 36.02024884 41.62568279 27.97332795 C 35.66543132 41.14602211 29.23528197 H 37.90110577 42.81656494 31.21696848 H 38.54398642 43.70284212 28.96086500 H 37.36059586 42.94783784 26.92850450 H 35.49388955 41.28062559 27.08415731 S 33.06840816 41.05623817 31.69174015 S 31.95525155 40.53425651 34.53864243 S 31.53389401 38.74747477 36.91173018 O 36.28527786 40.88316444 32.70905544 C 32.91635563 40.10638754 33.15963635 C 33.53297606 38.89530979 33.19224296 C 32.19765642 39.04365671 35.44281973 C 35.81413515 40.87556648 31.59189222 NAME = C17H16N2O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16N2O2/c1-12-11-15(20)19(14-9-5-6-10-18-14)16(12)17(21)13-7-3-2-4-8-13/h2-11,16-17,21H,1H3/t16-,17+/m1/s1 # SMILES : O=C1C=C([C@@H](N1c1ccccn1)[C@H](c1ccccc1)O)C # Smarts: Unknown # Reference code: RABKOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.44029202 39.88081500 38.55104234 N 44.45769730 42.00236250 37.91818064 N 43.67956704 43.77984034 39.18545569 C 44.47620165 41.16273851 39.11846251 C 43.01603626 40.75142237 39.51764143 H 42.45304564 41.69883713 39.56362831 C 42.95290493 40.10788274 40.88321802 C 42.47252910 38.80598677 41.05648187 H 42.12357702 38.25070142 40.18794824 C 43.98643273 43.32154668 37.95971745 C 43.84231459 44.09989247 36.79426833 H 44.10949353 43.68285702 35.82819025 C 43.37288279 45.39868769 36.93764625 H 43.25524175 46.02758038 36.05505093 C 43.04876343 45.88767069 38.20591157 H 42.67372635 46.89941768 38.35044977 C 43.21832000 45.03268711 39.29054029 H 42.97706783 45.36265239 40.30397864 C 42.43797255 38.23010163 42.32815146 H 42.06226454 37.21377485 42.44875337 C 42.87776949 38.94827692 43.44009946 H 42.85121017 38.49680252 44.43171767 C 43.34120794 40.25589700 43.27546233 H 43.67244950 40.83165706 44.13979811 C 43.37471725 40.83262115 42.00706354 H 43.71971570 41.86161544 41.88997744 O 45.36728762 41.86462753 35.74885198 C 45.20661391 41.40609710 36.87207634 C 45.74706542 40.16207332 37.43866892 H 46.38651414 39.50342578 36.85750528 C 45.36284230 40.00882112 38.71893932 H 44.90418584 41.72757275 39.95997045 C 45.70170154 38.89064108 39.63975066 H 46.52283386 38.28714853 39.23588653 H 44.83170368 38.23468649 39.78930323 H 45.98142271 39.25808704 40.63667655 NAME = C18H15N3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H15N3/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18/h1-9H,10-11H2,(H2,19,20,21) # SMILES : Nc1nc(c2ccccc2)c2c(n1)c1ccccc1CC2 # Smarts: Unknown # Reference code: RACBIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 42.84257224 39.23161922 32.99284764 N 41.78472452 41.07121862 34.11450169 N 41.08051848 40.37475270 32.02916811 C 41.93071599 40.21229335 33.09170562 C 43.72245748 39.14222052 34.00071146 C 44.75739824 38.09326106 33.91343496 C 44.60521725 36.99918289 33.05005358 H 43.70400579 36.94217108 32.44160245 C 45.58666642 36.01519654 32.97847681 H 45.45765780 35.16359970 32.31057801 C 46.73561788 36.12083166 33.76680802 H 47.50649065 35.35154750 33.71720253 C 46.89650372 37.21204362 34.62149240 H 47.79660993 37.29626987 35.23295416 C 45.91742612 38.20450828 34.70720649 C 46.07543872 39.41536405 35.58877140 H 46.47703397 40.24956993 34.98640019 H 46.81205200 39.21750142 36.37960022 C 44.73560636 39.83799834 36.19681537 H 44.42181856 39.07444350 36.93114415 H 44.85208486 40.77507151 36.75611946 C 43.68191585 39.99177083 35.12735690 C 42.64214539 40.94169174 35.14134287 H 41.02462188 39.61165158 31.36798776 C 42.41628666 41.47242711 37.60320618 H 42.57385141 40.42175847 37.84460575 C 42.41862998 41.89007564 36.26415139 C 42.15831231 43.23877186 35.97726891 H 42.13470068 43.55628660 34.93566952 H 41.74396855 45.19899342 36.76608761 C 41.93181314 44.15192470 37.00434687 C 41.93852100 43.72768944 38.33535672 H 41.75513781 44.44089663 39.13897689 C 42.17170909 42.38381222 38.63045190 H 42.15784806 42.04047006 39.66493308 NAME = C14H18O3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18O3/c1-14(2,3)13-16-11(9-12(15)17-13)10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-,13+/m1/s1 # SMILES : CC([C@H]1O[C@H](CC(=O)O1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: RACKAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.55097517 39.55603520 40.87842097 C 46.42177147 39.26187982 39.82223333 C 46.97598455 37.98763263 39.70349919 C 46.67467647 36.99814138 40.64163227 C 45.80832534 37.28664250 41.69699653 C 45.24593293 38.55847876 41.81034443 H 44.01693502 40.87155644 41.58475819 H 46.65223695 40.03245527 39.08737011 H 47.11022663 36.00362838 40.54733770 H 45.56202370 36.51783943 42.42922262 H 44.55928146 38.77748946 42.63022729 O 44.75043029 41.52785825 39.76272204 O 44.75333779 43.71936584 40.67886280 O 46.02329172 44.19479338 42.43629903 C 44.04352399 42.72182324 39.87686962 C 45.57059854 43.34754100 41.70154678 C 45.92764387 41.87569837 41.81795904 C 43.77856677 43.31963276 38.48465673 C 42.94880447 42.29913671 37.68520975 C 42.97384882 44.61983223 38.65475222 C 45.10876755 43.60608722 37.76857523 H 43.08611945 42.54553323 40.40839691 H 46.94611907 41.76954339 41.41343005 H 43.49965291 41.36349604 37.53157930 H 42.00619290 42.05884429 38.19870320 H 42.69374124 42.71481511 36.70114879 H 42.72711439 45.03540287 37.66850305 H 42.02782717 44.43936189 39.18593715 H 43.53905023 45.37415828 39.21440672 H 44.91401045 44.03770282 36.77754039 H 45.71874142 44.32089032 38.33537199 H 45.69278748 42.68751144 37.63017485 H 45.98162303 41.62105577 42.88347515 H 47.64669477 37.76585789 38.87333833 NAME = C19H18O5(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H18O5/c1-22-14-9-12-17(11-5-4-6-13(20)16(11)14)24-18-7-2-3-8-19(12,18)23-15(21)10-18/h4-6,9,20H,2-3,7-8,10H2,1H3/t18-,19-/m1/s1 # SMILES : COc1cc2c(c3c1c(O)ccc3)O[C@]13[C@]2(CCCC1)OC(=O)C3 # Smarts: Unknown # Reference code: LICKUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.50386778 26.70149393 17.64672997 H 24.32102910 28.29661884 16.91958134 C 22.67146086 26.90899214 16.53596587 H 21.97817307 27.69970564 16.20252616 H 23.12861515 26.49892419 15.62447575 C 21.89000155 25.82721499 17.28478940 H 22.57523485 25.02026646 17.59139331 H 21.13605674 25.36860397 16.62978153 C 21.19865443 26.42701053 18.51084857 H 20.45672957 27.17018998 18.17980962 O 24.39844411 27.99358779 19.70731082 O 25.82451622 23.56505300 23.70332411 H 24.91119434 23.23758604 23.55547124 O 23.42866112 23.46696411 22.71718729 C 24.24620289 26.87034539 20.47512461 C 23.00974475 26.28058669 20.36875698 C 22.69101450 25.12894986 21.11203380 H 21.70261231 24.68341798 21.03173187 C 23.65359843 24.59809678 21.94945157 C 24.95811479 25.18665813 22.08043479 C 25.98965566 24.67134873 22.93186777 C 27.22557264 25.30241739 22.99898288 H 27.97751048 24.87525990 23.66103941 C 27.49579016 26.45081318 22.24128172 H 28.47600468 26.92106864 22.31833441 C 26.53491113 26.98511291 21.40598835 H 26.72920731 27.87666529 20.81375531 C 25.26866143 26.36798672 21.31532973 C 22.14081032 22.85903848 22.67313995 H 22.18778533 22.01083328 23.36270543 H 21.90774728 22.49557096 21.66045206 H 21.36005451 23.56033876 23.00444536 O 21.38536759 28.07357589 20.28252409 O 21.07377394 30.30037701 20.45480245 C 21.63253510 29.37217888 19.92727139 C 22.65593491 29.40704523 18.79920572 C 23.26037588 28.01780435 18.77477730 H 20.63647772 25.66631945 19.07137339 C 22.17207288 27.12800075 19.45854309 H 22.12835877 29.63602068 17.86078824 H 23.39836596 30.19433039 18.96655096 NAME = C10H8N2O3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H8N2O3/c1-15-10-4-2-8(3-5-10)6-9(7-11)12(13)14/h2-6H,1H3/b9-6+ # SMILES : COc1ccc(cc1)/C=C(/N(=O)=O)\C#N # Smarts: Unknown # Reference code: LINVUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.33044483 37.65520852 31.61109137 H 23.77165184 37.55428666 30.04710260 H 21.65878744 36.93049482 31.15333679 O 20.78128804 37.80268092 33.35269902 C 21.96169890 38.22438253 32.84678111 C 22.80727721 39.16271368 33.46247216 C 20.34234495 38.33813561 34.60484103 H 22.54644276 39.61677999 34.41538191 H 20.20298678 39.42776969 34.54518160 H 21.05001200 38.09603653 35.41161291 H 19.38091302 37.85812787 34.80704987 O 28.14836076 39.37657206 28.57775513 O 28.03007300 40.51979246 30.44255949 N 25.46821756 37.37626011 28.13027451 N 27.59189083 39.70721756 29.62612103 C 25.87006912 38.14315847 28.91186407 C 26.28833297 39.05908662 29.90480400 C 25.63835208 39.39589148 31.05364681 C 24.38599386 38.95568111 31.60086737 H 26.18927572 40.13273546 31.64455318 C 23.99549709 39.51287705 32.83878887 H 24.65119875 40.24134016 33.31724313 NAME = C16H13N3O4S2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H13N3O4S2/c1-2-19(15-11-7-3-5-9-13(11)24(20,21)17-15)16-12-8-4-6-10-14(12)25(22,23)18-16/h3-10H,2H2,1H3 # SMILES : CCN(C1=NS(=O)(=O)c2c1cccc2)C1=NS(=O)(=O)c2c1cccc2 # Smarts: Unknown # Reference code: RALHUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.13862619 27.57905268 27.83185997 H 15.38260832 28.79286267 26.77615876 H 16.66513513 27.74366465 26.13675860 O 20.06800653 25.92384842 24.36428448 O 22.11098635 26.52445702 25.69118449 H 20.34420763 32.32569104 24.33726896 C 21.13327981 30.50697294 23.49127604 H 21.59412091 31.01896896 22.64723288 C 21.28013737 29.12153420 23.62296103 H 21.86294763 28.54257559 22.90832400 S 18.29528337 27.68662360 31.39328328 S 20.75908807 26.81851389 25.26299788 O 18.13000837 28.77397916 32.33515911 O 17.67574333 26.40772555 31.66199114 N 17.82614124 28.20200491 29.86503791 N 19.79173902 27.05767198 26.63106923 N 18.67903535 28.76138691 27.78886210 C 20.01866169 27.50356121 30.96858715 C 21.07321112 27.13965994 31.78930785 H 20.90463612 26.85657922 32.82712352 C 22.35699876 27.16173482 31.23695575 H 23.21292119 26.87428469 31.84669837 C 22.55065997 27.56213016 29.91172529 H 23.55709252 27.58509919 29.49618549 C 21.47429691 27.92683690 29.10016865 H 21.66773384 28.22666156 28.07427558 C 20.18270861 27.87880811 29.63205912 C 18.85073083 28.24678745 29.06462627 C 19.45135165 28.30657980 26.71623738 C 19.92314948 29.22911973 25.65138792 C 19.81807274 30.61731265 25.53630297 H 19.29494607 31.20831004 26.28639579 C 20.42186862 31.24446494 24.44373129 C 20.66688944 28.51693279 24.70745646 C 17.35150550 29.34389855 27.45243727 H 17.01809640 29.88204014 28.34616251 H 17.51027581 30.07039644 26.64775759 NAME = C14H12N2O2S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H12N2O2S/c1-10-5-4-6-11(9-10)15-14-12-7-2-3-8-13(12)19(17,18)16-14/h2-9H,1H3,(H,15,16) # SMILES : Cc1cccc(c1)NC1=NS(=O)(=O)c2c1cccc2 # Smarts: Unknown # Reference code: RALJIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.82575403 42.07428412 50.80115251 O 38.32250820 40.97152914 48.61568857 N 39.93274873 40.65077948 50.57091879 N 42.23200248 40.69306375 51.07243544 H 43.06328645 41.26493054 50.97351390 C 41.10455664 41.23023127 50.54510634 C 42.44802962 39.47019246 51.73803384 C 41.43636063 38.53379692 51.97798689 H 40.42482124 38.74380732 51.64067098 C 41.72824138 37.33708332 52.64737709 C 43.03878810 37.09167079 53.07095735 H 43.27292365 36.16302726 53.59212737 C 44.04783877 38.02732746 52.83081134 C 43.76088751 39.21307872 52.16799293 C 40.62861074 36.33940062 52.89865198 H 39.82631090 36.77986554 53.50723380 H 40.17028031 36.00958419 51.95574599 H 41.00373642 35.45222832 53.42247528 H 45.06652308 37.82974217 53.16349780 H 44.55002043 39.94403438 51.98039955 C 39.93471447 42.93758611 49.41754686 C 39.70854879 44.13671095 48.76087101 H 38.71571351 44.40219154 48.40089950 C 40.80158114 44.99034061 48.57881324 H 40.66316766 45.94213371 48.06691072 C 42.07144325 44.63578417 49.04680062 H 42.90976842 45.31461920 48.89526414 C 42.27910333 43.42146689 49.70676524 H 43.28055262 43.17118336 50.06097350 C 41.19185140 42.56639965 49.89084856 NAME = C12H14N2O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H14N2O4/c1-7-5-6-8(2)12(14(17)18)11(7)13(9(3)15)10(4)16/h5-6H,1-4H3 # SMILES : CC(=O)N(c1c(C)ccc(c1N(=O)=O)C)C(=O)C # Smarts: Unknown # Reference code: RAVNEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.24877711 27.02109568 32.58440374 H 29.92195076 26.74413941 32.74998676 H 27.67369036 25.75816441 32.52095218 H 24.72061953 27.09672862 33.54505433 H 25.31271215 25.96186799 32.31225765 C 28.40206803 31.09322624 30.56092817 H 28.63993277 31.81970374 29.77957028 H 27.40331872 30.67314005 30.38479075 H 29.11894270 30.26312466 30.52411806 O 28.17039249 30.66039344 35.28740013 O 28.65725346 33.01575429 31.96508486 O 24.97932244 29.88171248 33.88542382 O 25.38185091 30.53971197 31.83808711 N 28.20720276 31.01853973 33.03917058 N 25.63740940 29.88371409 32.84999008 C 28.09167980 29.58886627 32.90455139 C 29.23529294 28.77317763 32.90962803 C 29.04816756 27.39625525 32.76020360 C 26.62297224 27.62329207 32.67584660 C 26.82882250 29.00076905 32.80534335 C 30.60516996 29.36081972 33.09726309 C 28.18420270 31.48983481 34.39472424 C 28.14489022 32.96753753 34.65977563 C 28.44027806 31.82033453 31.88571775 H 30.83211902 30.14044790 32.35659608 H 30.69488885 29.82374377 34.09014235 H 31.37317028 28.58373470 33.01417854 H 24.62821992 27.52804603 31.83255249 H 27.97496906 33.09448801 35.73321472 H 29.08699121 33.44428882 34.36389033 H 27.35892408 33.46347595 34.07873976 NAME = C10H16O4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H16O4/c1-5(11)14-8-4-10(2,13)9-6(8)3-7(9)12/h6-9,12-13H,3-4H2,1-2H3/t6-,7-,8-,9+,10-/m0/s1 # SMILES : CC(=O)O[C@H]1C[C@]([C@@H]2[C@H]1C[C@@H]2O)(C)O # Smarts: Unknown # Reference code: RAWFOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.43841917 24.40362903 26.20308345 H 27.14965736 29.18697674 22.74778321 O 26.90434676 24.35640275 27.83731649 H 26.64745192 23.60473423 28.39295253 O 26.07794481 27.54566716 24.54739124 O 24.91953778 29.47455207 24.88406212 C 24.60924282 25.43458152 27.19969249 H 23.72390794 25.35366197 27.84668911 C 24.99958859 26.86761708 26.70206967 H 24.39788222 27.70341524 27.06973458 C 25.20062319 25.30735432 24.84176545 H 24.86156248 25.03767829 23.83452318 H 26.26330089 25.04135262 24.93382644 C 25.00316612 26.78879533 25.16587339 H 24.05222182 27.16492274 24.77036605 C 24.38647394 24.58343889 25.92129551 C 25.95371762 25.39977033 28.02038203 H 25.72804680 25.51711056 29.09312182 C 25.89940445 28.89141998 24.46711230 C 24.67999809 23.09245181 26.04511476 H 24.11423708 22.65110490 26.88032447 H 25.74633736 22.90952247 26.22024640 H 24.37565153 22.57983480 25.12333387 C 26.39431760 26.72265515 27.37434585 H 27.20714025 26.57079655 26.65258108 H 26.69102859 27.52037378 28.06456241 C 27.07883083 29.53881853 23.78551434 H 28.01281030 29.25784505 24.28811571 H 26.95719669 30.62480541 23.79767384 NAME = C14H15NO5S(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H15NO5S/c1-18-10-7-5-9(6-8-10)15-11-3-2-4-12-14(11,13(15)16)20-21(17)19-12/h5-8,11-12H,2-4H2,1H3/t11-,12-,14+,21+/m0/s1 # SMILES : COc1ccc(cc1)N1[C@H]2CCC[C@H]3[C@]2(C1=O)O[S@](=O)O3 # Smarts: Unknown # Reference code: RAWHII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.94065277 44.43291380 48.03912134 H 16.31681115 43.55017598 47.91816617 C 15.99217941 43.91569987 45.41913151 H 16.51597725 42.97632460 45.65745508 H 15.05147460 43.96438394 45.99052239 C 17.24951102 45.25499845 46.94714070 O 16.81525901 45.05136996 45.66784668 C 17.43263893 44.73567667 49.30781240 H 17.20008627 44.09086637 50.15265270 O 18.45870698 44.33390169 52.28485659 C 18.82564549 47.16105192 53.92921577 H 18.22767484 46.33717097 54.34782216 C 19.54108232 46.62852750 52.66574131 C 19.40636935 47.38313721 51.30058425 H 20.38943037 47.56111657 50.84106686 C 18.52786522 48.63200695 51.29540991 H 18.12355517 48.79524192 50.28639934 H 19.16619876 49.50069111 51.52099951 C 17.39951879 48.54722541 52.32631654 H 16.73236854 47.70064866 52.09764136 H 16.77612788 49.44965184 52.26977685 C 17.97933538 48.42186313 53.73804158 H 18.63134810 49.28704968 53.93269305 H 17.18695950 48.44264576 54.49706502 C 18.83031386 45.43911927 51.95459456 C 18.24632857 45.85981581 49.50314296 C 18.06597805 46.37805101 47.14237964 H 18.30791261 47.00540074 46.28565210 C 18.56277393 46.67535507 48.40318735 H 19.21136237 47.54134623 48.52885730 N 18.75525468 46.15584144 50.77466114 O 20.90852573 45.17522654 55.27803300 O 19.88712067 47.47706727 54.87407766 O 20.90035593 46.36180607 53.01755838 S 21.18710925 46.47070371 54.67541748 NAME = C14H9Cl3N2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H9Cl3N2/c15-10-3-1-9(2-4-10)8-19-13-6-5-11(16)7-12(13)18-14(19)17/h1-7H,8H2 # SMILES : Clc1ccc(cc1)Cn1c(Cl)nc2c1ccc(c2)Cl # Smarts: Unknown # Reference code: SUWDIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.68835953 36.90183910 29.87205641 H 41.59659752 37.58932548 28.66358149 C 43.26374949 40.49880804 25.67580937 H 42.61420735 41.25061905 25.23281126 Cl 41.55411603 42.59105769 32.81990512 N 43.62995909 37.93457369 28.35824334 C 42.83554253 39.76580642 26.78028825 C 43.72407153 38.82302728 27.29463787 C 42.27362757 39.00729895 30.13817695 C 40.97847939 39.48618691 30.35380937 C 40.74539256 40.58426854 31.18122358 C 41.82857989 41.21383970 31.79292602 C 43.13170621 40.75767944 31.58606037 C 43.34548882 39.65645685 30.76112933 H 41.85445164 39.94299933 27.21780435 H 40.13194767 38.99866583 29.86706543 H 39.73552425 40.95551426 31.34477796 H 43.96728889 41.26319221 32.06633696 H 44.36535992 39.30752203 30.59655757 Cl 45.16533609 36.07862321 29.56733386 C 44.84259036 37.27171648 28.38081144 Cl 45.01132034 41.24000806 23.73961553 C 45.43401271 39.35033228 25.63339629 C 44.53965893 40.28474066 25.12217343 H 46.41773171 39.19933840 25.19500244 N 45.68838512 37.62870560 27.45112005 C 45.01093689 38.61073341 26.74234887 NAME = C8H10OS:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H10OS/c1-7-3-5-8(6-4-7)10(2)9/h3-6H,1-2H3/t10-/m1/s1 # SMILES : Cc1ccc(cc1)[S@](=O)C # Smarts: Unknown # Reference code: METOLS10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.88205263 31.06301738 33.98457995 C 34.25136750 32.62020551 36.11124908 C 33.01768704 33.26301321 36.13802605 C 32.24654548 33.20861412 37.29989304 C 32.69480191 32.52838523 38.43968329 C 33.94937481 31.89956436 38.38792823 C 34.73254454 31.94955914 37.23734826 H 32.26411570 33.20977322 40.44291615 H 31.88713980 31.50420857 40.16699793 H 30.82764089 32.76824127 39.50490719 H 34.32130986 31.37011526 39.26683758 H 32.68315144 33.80208209 35.25075159 H 31.27672004 33.70861223 37.32198240 H 33.79857578 30.98305783 33.83776559 O 34.58792697 33.70540350 33.68201595 H 35.71318650 31.47011331 37.22064323 H 35.23902523 30.31699032 34.70495343 H 35.41358442 30.95717920 33.03185841 S 35.26344229 32.74172491 34.60825874 NAME = C14H18O2S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18O2S/c1-10-5-7-11(8-6-10)17(15,16)13-9-12(13)14(2,3)4/h5-9,13H,1-4H3/t13-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)[C@@H]1C=C1C(C)(C)C # Smarts: Unknown # Reference code: REDDEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.86456926 33.05284972 21.13121665 H 30.97109400 32.34982692 22.48908617 H 31.29816605 31.36180740 21.04338428 O 30.78708480 34.35316131 24.82796990 C 33.25744846 33.49053651 24.44025068 C 34.50762231 33.49979628 23.62656849 C 33.58027398 32.68418539 23.21550450 C 33.03685155 31.63105952 22.32003023 C 34.06429599 31.32789628 21.21648755 C 32.76906585 30.37387178 23.17680676 H 33.19234290 33.04922965 25.44323026 H 35.49482645 33.93449284 23.54822278 H 32.06256357 30.59408785 23.98787150 H 32.33344988 29.58290188 22.55100625 H 33.69706784 29.98916858 23.62072286 H 33.68658937 30.54202824 20.54829807 H 35.01589479 30.98370210 21.64403545 H 34.26416911 32.22250904 20.61213596 S 32.05272454 34.83352535 24.28206890 O 32.13007085 35.34879119 22.91944091 C 34.13438632 37.97116029 25.78655842 C 33.61565939 37.02032192 24.91222319 C 32.68537564 36.09149591 25.38584345 H 34.85616603 38.70141926 25.41685892 H 33.90810735 37.00157527 23.86319897 C 34.28642270 39.06331655 28.06101233 C 33.73945137 38.01242903 27.13307439 C 32.27420498 36.11154949 26.71884580 C 32.80353489 37.07037715 27.58140118 H 34.13261993 38.79233719 29.11254290 H 33.78873827 40.03029976 27.89264413 H 35.36108647 39.22162673 27.90073585 H 32.47956563 37.09044741 28.62306662 H 31.53417178 35.39069046 27.06402365 NAME = C15H16O3(3):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H16O3/c1-9-3-5-13(16)12-8-10-7-11(17-2)4-6-14(10)18-15(9)12/h4,6-9,15H,3,5H2,1-2H3/t9-,15+/m1/s1 # SMILES : COc1ccc2c(c1)C=C1[C@@H](O2)[C@H](C)CCC1=O # Smarts: Unknown # Reference code: REFDAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.68925060 42.45951974 54.55259328 C 48.08923114 38.16914416 57.20504266 O 49.21910452 37.95100522 56.77581502 C 47.36691391 37.14495740 58.06838299 H 46.91286975 36.41897108 57.37084058 H 48.12698351 36.59028770 58.63399636 C 46.28405640 37.74011615 58.96967998 H 46.74804343 38.34294882 59.76937225 H 45.73423308 36.93515259 59.47853582 C 45.29771485 38.61361376 58.18301749 H 44.90990826 38.02180494 57.33518500 C 44.11916722 39.07849870 59.03970294 H 43.43424555 39.71332958 58.46490266 H 43.54991727 38.21895175 59.41854757 H 44.46907203 39.65646811 59.90838595 C 46.06483877 39.79216668 57.58613985 H 46.29806128 40.50825961 58.40486143 O 45.16671475 40.47836598 56.67360738 C 45.73361952 41.49514713 55.96190224 C 44.91124464 42.52170560 55.49173813 H 43.85257473 42.51369498 55.74700099 C 47.10045196 41.46476976 55.60804978 C 47.85066814 40.29468054 55.98146434 H 48.80631292 40.07525453 55.50110713 C 47.35485026 39.41797522 56.89038547 C 45.45109511 43.54124567 54.71938470 H 44.82692193 44.35907147 54.36134605 C 46.81803387 43.54630325 54.38571809 O 47.23485036 44.60980558 53.63104257 C 48.60549976 44.64713950 53.25090523 H 48.72897289 45.56500364 52.66785933 H 49.26890788 44.68284723 54.13032131 H 48.87661828 43.78068520 52.62603669 NAME = C15H21NS2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H21NS2/c1-17-15(18-2)14(13-9-5-3-6-10-13)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3 # SMILES : CS[C]([C](c1ccccc1)N1CCCCC1)SC # Smarts: Unknown # Reference code: REGDUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.81845454 36.59073757 30.41069015 H 32.04013920 35.00130956 30.48136953 H 32.53315903 34.45344285 28.24022451 C 31.09595933 36.49706652 31.74150617 H 30.44334250 36.89272243 30.94910328 H 30.52742545 35.71184769 32.26555391 H 31.94042818 38.43993186 32.17987469 C 31.47949568 37.60145519 32.72975673 H 30.58474218 38.00642327 33.22422373 H 31.98127428 36.32017253 34.40738443 H 36.35293695 30.71140712 29.65950832 S 34.53931354 31.96089639 30.56262798 S 34.69811795 34.74542073 29.33327392 N 33.25300637 35.39180497 32.11420620 C 34.38505401 33.71337863 30.73095133 C 34.00918097 34.23996497 31.95405075 H 34.26928517 37.18301472 32.55172956 C 36.26621130 31.73445878 30.04397349 H 36.94852978 31.86658983 30.89333806 H 36.51444952 32.44567080 29.24703016 C 33.56344670 34.12378098 28.05456840 H 33.91005139 34.52759780 27.09619965 H 33.60777288 33.02817375 28.02891594 C 33.67159080 36.41095299 33.07916467 H 34.33279188 35.94043471 33.81508149 C 34.34902780 33.54786838 33.22848833 C 33.35306251 33.28868175 34.18229679 H 32.32465094 33.57369630 33.95914570 C 33.66774612 32.66293595 35.38713657 H 32.88003121 32.45232076 36.11094224 C 34.98783979 32.30172249 35.66574822 H 35.23547666 31.81648624 36.60981108 C 35.99064827 32.57323048 34.73141445 H 37.02553292 32.30833822 34.94924964 C 35.67359736 33.19136631 33.52421132 H 36.45497758 33.41923879 32.79899245 C 32.47393962 37.06655038 33.76379981 H 32.83008036 37.87431424 34.42000771 NAME = C18H16N2O3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H16N2O3/c21-16-8-4-5-11-19(16)13-15-9-10-17(22)20(18(15)23)12-14-6-2-1-3-7-14/h1-8,11,13H,9-10,12H2/b15-13+ # SMILES : O=C1CC/C(=C\n2ccccc2=O)/C(=O)N1Cc1ccccc1 # Smarts: Unknown # Reference code: REGYEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.14906990 22.73237155 25.70333542 H 29.14653325 18.93247403 29.27727243 H 30.97787933 18.52361094 27.64064567 C 28.71395870 20.90880517 28.53355350 H 27.90669059 21.08721524 29.24399575 C 29.40765308 19.69794941 28.54627857 C 30.43434578 19.46849170 27.62875682 C 30.76639236 20.45680205 26.69961747 H 31.57177475 20.28628276 25.98484838 C 30.07417607 21.66783034 26.68676046 H 30.33110073 22.44052148 25.96169266 C 29.04053302 21.90428509 27.60366954 C 28.27944854 23.21149172 27.57972242 H 28.93532848 24.03673737 27.28574757 H 27.83496247 23.41856104 28.55808088 N 27.16804452 23.19557364 26.60215896 O 28.50208193 24.18001838 25.02259589 C 27.40590853 23.73742525 25.33093139 C 26.22512069 23.76838403 24.38638509 H 25.68178257 24.71026728 24.56657643 H 26.63087240 23.81674033 23.36977834 C 25.28062099 22.58055217 24.57383611 H 25.79839211 21.65529068 24.26788945 H 24.40804209 22.68920206 23.91752215 C 24.86842017 22.50428161 26.01424578 O 25.75051162 22.44498892 28.23442808 C 25.92033295 22.70865065 27.05087329 C 23.61862018 22.33147311 26.49187612 H 23.42026574 22.46806103 27.55343771 N 22.47726542 22.01909104 25.73303284 C 22.51092280 21.09731533 24.71367086 H 23.47225129 20.62140741 24.53933091 C 21.38754108 20.76517858 24.01493064 H 21.44881971 20.02066477 23.22578710 C 20.15324455 21.37411175 24.36935731 C 20.08501408 22.26549832 25.40346195 O 21.28570310 23.47683166 27.07623350 C 21.24968057 22.66132782 26.15982352 NAME = C12H18NO4P:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H18NO4P/c1-4-16-18(15,17-5-2)12-8-6-11(7-9-12)13-10(3)14/h6-9H,4-5H2,1-3H3,(H,13,14) # SMILES : CCOP(=O)(c1ccc(cc1)NC(=O)C)OCC # Smarts: Unknown # Reference code: RELGUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.08112993 11.20984453 16.02043830 C 8.72353315 10.09036471 15.49594892 H 9.46065524 10.18647846 14.70524532 C 8.41033245 8.81787053 16.00001112 C 7.45533200 8.69716096 17.02735356 H 7.21048588 7.70881469 17.42219135 C 6.82564646 9.81919109 17.54364629 H 6.09382086 9.70689853 18.34292862 N 9.00046323 7.63228845 15.53615682 H 8.66579170 6.78775992 15.98651085 O 10.47455958 8.36266924 13.92396124 C 9.96370622 7.44921591 14.55744615 C 10.33688071 5.99604128 14.31869332 H 11.42812434 5.90378644 14.36996968 H 9.88353250 5.28958060 15.02517462 H 10.03293891 5.72044866 13.30048318 P 6.38088805 12.58233866 17.71365747 O 6.90869309 13.84472514 17.14453954 O 6.49767079 12.47889246 19.32644055 H 8.32105169 12.20060015 15.63526539 O 4.81901536 12.27184760 17.52078890 C 3.84086803 13.27068270 17.92481950 H 3.80728387 13.29790208 19.02430911 H 4.16920992 14.25507878 17.56078076 C 2.50157291 12.87967842 17.33809400 H 2.19021016 11.88918355 17.69413580 H 1.73700880 13.60931224 17.63781907 H 2.54619407 12.85713434 16.24200939 C 7.65819231 13.03863096 19.99799406 H 7.97519325 13.94252686 19.45874542 H 7.29147209 13.33619706 20.98925552 C 8.78767206 12.02964418 20.11301490 H 9.19399418 11.76454497 19.12857512 H 8.44400794 11.10987798 20.60397792 H 9.60377898 12.45621109 20.71292217 NAME = C14H20N2O3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H20N2O3/c1-9(2)11-12(18-3)16-14(13(15-11)19-4)7-5-6-10(17)8-14/h5-6,9,11H,7-8H2,1-4H3/t11-,14+/m1/s1 # SMILES : COC1=N[C@]2(CC=CC(=O)C2)C(=N[C@@H]1C(C)C)OC # Smarts: Unknown # Reference code: RELHOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.80415481 15.85275138 22.75628734 C 15.69616113 15.14386218 24.22515251 H 15.75426339 15.51160728 25.26465245 C 14.25493013 15.25747776 23.78669635 C 16.16903891 13.65792481 24.26314427 H 15.46735933 13.14466410 24.93828091 C 17.57689849 13.55335910 24.85530857 H 17.88281004 12.50166872 24.94004429 H 17.62301912 13.99891973 25.85895284 H 18.30946589 14.07457212 24.22537442 C 16.08180793 12.99568168 22.88531095 H 15.05897532 13.02384185 22.48380184 H 16.38516232 11.94195685 22.94430132 H 16.74589472 13.49201809 22.16312190 C 12.01785815 14.69373692 24.32197942 H 11.82187507 14.21564796 23.35345436 H 11.67940863 15.73640258 24.27063888 H 11.51050740 14.15760714 25.12920027 H 14.79862392 14.78961449 20.59383501 H 11.60604364 17.29756870 19.50128739 C 13.38189411 16.14278476 19.73960617 H 13.13750488 15.46495197 18.91733832 H 15.50843438 16.22219932 19.85849121 O 16.98559727 17.25664243 21.59023306 O 12.03412851 18.96665899 21.46319060 N 16.59495957 15.94994216 23.42370645 C 16.15409520 16.53327846 22.38335900 C 14.72263354 16.54941858 21.86525642 C 18.36412446 17.29936277 21.99530746 H 18.79127399 16.28837383 22.02621680 H 18.46232539 17.75009205 22.99106947 H 18.86757484 17.91105251 21.24087804 C 14.21740340 18.00741026 21.74977229 H 14.91015271 18.58605363 21.11825560 H 14.18751907 18.48335692 22.73743979 C 12.83477975 18.10331931 21.12186943 C 12.54215631 17.14852531 20.04002217 C 14.65929062 15.87372007 20.47049412 NAME = C14H15BrO4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H15BrO4/c1-12-8-7-11-13(2,16-12)18-19-14(11,17-12)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3/t11-,12+,13-,14+/m0/s1 # SMILES : Brc1ccc(cc1)[C@]12OO[C@]3([C@@H]2CC[C@](O1)(C)O3)C # Smarts: Unknown # Reference code: RELLEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.97906434 26.70039960 30.63457158 H 27.25098027 26.71537404 27.48868575 C 26.26863046 26.24476997 29.35057094 H 25.90473895 25.27548600 29.01526947 C 29.43667572 28.77061290 25.90942944 C 29.06284952 28.70998369 24.44613416 H 28.42016917 29.56234823 24.20008005 H 28.52280406 27.78034725 24.23168245 O 28.20880456 28.72707568 26.66416245 O 29.22581773 31.29671523 27.87887244 O 27.99797692 30.48465887 28.19402494 C 27.18780056 28.73583799 30.21936964 H 27.53300554 29.71428397 30.55016355 C 27.49379945 28.29555472 28.92602613 C 28.37792611 29.12891749 28.02442807 C 27.02677253 27.04946745 28.49957557 C 26.42978009 27.94329921 31.07857066 H 26.18761572 28.29034892 32.08113172 H 29.84121356 26.67126346 26.20529589 O 30.11813146 30.01614106 26.12719839 H 29.96535955 28.75048541 23.82524313 C 30.33809995 27.63048321 26.39918201 H 31.27273363 27.64499462 25.82438245 C 30.22808039 30.36004042 27.51668903 C 29.88528934 29.12135674 28.35069275 H 30.02990241 29.33441161 29.41631740 C 30.59011414 27.84484844 27.90631500 H 30.21069410 27.00191820 28.49921955 H 31.66292891 27.92309174 28.12700524 C 31.56211218 31.04478577 27.74436135 H 32.37433757 30.35817083 27.47821031 H 31.66819634 31.35251097 28.79026501 H 31.63368850 31.92879321 27.09978327 NAME = C21H17N:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C21H17N/c1-15-10-12-18(13-11-15)22-21-19-8-4-2-6-16(19)14-17-7-3-5-9-20(17)21/h2-14,22H,1H3 # SMILES : Cc1ccc(cc1)Nc1c2ccccc2cc2c1cccc2 # Smarts: Unknown # Reference code: RELXIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.49033340 50.28488768 48.13839692 H 28.86869083 49.39203008 47.64137244 H 26.74813560 50.37531594 46.90408330 N 30.88219921 49.06101379 49.16791573 H 30.13829388 48.38737366 49.02177632 C 32.00099821 48.85811136 48.34690460 C 29.25121833 50.87611593 49.18992432 C 27.30688379 50.84076927 47.71586618 C 26.81348825 52.02994324 48.31581801 H 25.86988334 52.45540223 47.97467133 C 27.53328839 52.64958389 49.30593793 H 27.17089608 53.57389572 49.75829517 C 28.77141249 52.11145837 49.76734494 C 29.53719531 52.76016399 50.74094114 H 29.18281655 53.70524317 51.15660255 C 30.74532405 52.22198606 51.19840515 C 31.20537139 50.95453687 50.68159073 C 35.46743452 48.06855948 45.84320261 H 35.23792806 47.36875192 45.02778614 H 35.85976668 48.98997453 45.39443232 H 34.00541095 50.59260326 52.61685098 C 32.38967619 50.38638862 51.23563313 H 32.72106991 49.41321425 50.87914296 C 32.85146623 49.90120515 47.95201017 C 33.95784856 49.63603825 47.14632553 H 34.60156039 50.46728236 46.85269608 C 34.25615791 48.34579223 46.69421834 H 36.28083198 47.61981706 46.43428932 C 33.38769081 47.31468397 47.08269976 H 33.57947461 46.29433338 46.74521436 C 32.28697786 47.55732135 47.89629349 H 31.63671450 46.73166256 48.19251846 C 31.52500749 52.87946112 52.19644950 H 31.17839792 53.84349584 52.57159825 C 32.67687272 52.31480410 52.68226879 H 33.26060765 52.82929414 53.44551393 C 33.10445127 51.04669947 52.20453540 H 32.64174115 50.92184029 48.26784172 NAME = C13H18N2O3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H18N2O3S/c1-10-8-15(9-12-6-4-3-5-7-12)19(17,18)14-13(10)11(2)16/h3-7,10,13-14H,8-9H2,1-2H3/t10-,13-/m0/s1 # SMILES : C[C@H]1CN(Cc2ccccc2)S(=O)(=O)N[C@@H]1C(=O)C # Smarts: Unknown # Reference code: RENMOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.55015262 52.62851488 54.35764212 H 32.18427240 53.21048697 51.23112598 C 31.68283680 53.53621374 53.30223589 C 30.86755595 54.67606253 53.28009949 H 30.97653243 55.39370362 52.46633008 C 29.93594626 54.89672157 54.29231655 H 29.30546841 55.78548508 54.26339554 C 29.80544390 53.98122331 55.34079110 H 29.07520413 54.15525432 56.13092406 C 30.61390180 52.84545550 55.37152579 O 37.12210965 51.28108624 52.02870742 C 37.52180048 52.40822039 52.26620513 H 33.20140636 52.32916015 52.38435156 C 38.95249204 52.71022568 52.61980855 H 39.49895510 51.78778335 52.83892865 H 39.41931725 53.21219276 51.75711613 H 32.18520995 51.74093578 54.38376078 O 33.73842367 53.97257378 49.60099322 S 34.53905382 54.48815216 50.68309597 O 35.13694548 55.80008095 50.64933780 N 35.79582441 53.41194547 50.91979355 H 35.48760011 52.44287071 50.79709292 N 33.63091790 54.42394092 52.09444272 C 36.54014930 53.58919822 52.18156259 H 37.09326458 54.53753380 52.10935086 C 32.68746116 53.29109913 52.20195651 H 39.02181374 53.41262974 53.46120481 C 35.62960049 53.61969543 53.44634079 H 35.18264165 52.61526200 53.53593776 C 36.40565795 53.92308552 54.72961170 H 37.11694244 53.12690134 54.98403084 H 35.71613073 54.02373587 55.57890497 H 36.96497798 54.86683855 54.64667273 C 34.49275496 54.64861657 53.27281896 H 33.83964432 54.62758523 54.15618261 H 34.90461218 55.66399393 53.19514332 NAME = C18H17IO3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H17IO3/c1-18(10-19)14-5-3-2-4-13(14)9-20-17(18)12-6-7-15-16(8-12)22-11-21-15/h2-8,17H,9-11H2,1H3/t17-,18-/m0/s1 # SMILES : IC[C@]1(C)[C@@H](OCc2c1cccc2)c1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: RENRAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.71803910 32.55390493 28.13097635 H 26.48435237 31.49185082 28.05873344 H 25.66175834 32.81857661 29.98910251 O 26.50118707 36.74530445 30.62837695 O 26.90057222 43.00316937 30.17452756 O 25.72639932 42.23970910 28.31855903 C 26.54563035 37.42830782 29.37698249 H 25.59638755 37.25974486 28.83072250 C 27.67628594 36.78982126 28.47022412 C 27.33100954 35.30126258 28.34119032 C 27.76610124 34.53922836 27.24511942 H 28.35358241 35.00931138 26.45977625 C 27.47003379 33.18306381 27.13812911 C 26.26360339 33.29835038 29.21420153 C 26.56272184 34.66119672 29.32849870 C 25.99303694 35.42782375 30.49581266 H 24.88778155 35.46596465 30.40104646 H 26.22077015 34.92002604 31.44372603 C 27.69347761 37.49558037 27.10851271 H 28.47782399 37.09085914 26.45875593 H 27.89822312 38.56614260 27.23200627 H 26.73110305 37.38144166 26.59165717 C 26.66675836 38.90995089 29.65546981 C 27.35681335 39.37981462 30.77809089 H 27.78150337 38.66085490 31.47521719 C 27.48673682 40.75231487 31.05153214 H 28.02509329 41.10999937 31.92697156 C 26.89407552 41.62601237 30.16184599 C 25.96269269 43.38562553 29.15454815 H 26.39209519 44.19433752 28.54987370 H 25.01256299 43.69410803 29.62870149 C 26.19198050 41.16831581 29.04867118 C 26.05535721 39.82394622 28.77031646 H 25.49013576 39.48644737 27.90299139 I 30.80853348 36.20253053 28.29372180 C 29.00535502 37.00258892 29.21706072 H 28.98801126 36.53275261 30.20281394 H 29.22933853 38.06810816 29.31963317 NAME = C15H15BrO3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H15BrO3/c1-10(2)19-14(17)9-18-13-8-7-11-5-3-4-6-12(11)15(13)16/h3-8,10H,9H2,1-2H3 # SMILES : CC(OC(=O)COc1ccc2c(c1Br)cccc2)C # Smarts: Unknown # Reference code: RENWIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.96838742 30.83650536 26.80185725 C 16.06096218 29.29886268 26.68423700 H 15.46710234 28.57712693 26.12674955 C 17.19059451 29.88420133 26.05411444 C 17.59670935 29.58394887 24.72735128 C 18.71221858 30.18103047 24.15122662 C 19.46520629 31.11391637 24.90574132 H 20.34784607 31.58158870 24.47393208 C 19.09838368 31.42941260 26.19334191 H 19.69015742 32.14649938 26.76304875 O 19.01187774 29.83422341 22.86446277 C 20.12687597 30.43414985 22.24029988 H 20.10813461 31.53299218 22.30931692 H 20.04253142 30.16988722 21.17711275 C 21.46860493 29.90111063 22.75041102 O 22.45778287 30.70116969 22.28967836 O 21.61318477 28.91329773 23.43281808 C 23.83463826 30.32124419 22.64129732 H 23.84903857 29.22617793 22.73089944 C 24.70688265 30.78244743 21.48741012 H 24.39440500 30.31348569 20.54619245 H 25.75270469 30.50693316 21.67656606 H 24.65625563 31.87307467 21.36660721 C 24.19403549 30.95262820 23.97868846 H 24.12337934 32.04760415 23.92315562 H 25.22455868 30.68916017 24.25229524 H 23.53092760 30.59159750 24.77419763 C 17.58390517 31.15373068 28.12965395 H 18.18453722 31.87653300 28.68403364 C 16.48208852 30.56742435 28.71089872 H 16.19840068 30.82038068 29.73209506 C 15.71785312 29.63235204 27.97645095 H 14.84611088 29.16775198 28.43727564 NAME = C11H13N3O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H13N3O/c15-10-8-4-3-7-12-9(8)13-11(14-10)5-1-2-6-11/h3-4,7H,1-2,5-6H2,(H,12,13)(H,14,15) # SMILES : O=C1NC2(CCCC2)Nc2c1cccn2 # Smarts: Unknown # Reference code: SUZGOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.04926174 22.82031072 29.48191648 H 19.80232414 23.51535581 29.87460240 H 18.47032761 23.36019642 28.71721770 C 19.63278030 21.51887808 28.91130071 H 19.90847648 21.62354199 27.85533044 H 20.55287011 21.24295957 29.44441229 C 18.53158284 20.43515754 29.12771975 H 18.14882381 20.04770335 28.17610712 H 18.93727527 19.56975502 29.66848452 C 17.40895799 21.11981583 29.93686882 H 16.61493956 21.47671845 29.26448036 H 16.93842870 20.47445621 30.68780739 H 16.32121929 23.53311555 30.33035183 N 20.20528648 22.60392022 33.50986462 N 18.76194069 21.95145223 31.81360909 N 17.08415814 23.35614462 30.97765338 C 19.18886335 22.91858500 32.68916456 C 18.52026674 24.16538211 32.71948026 C 20.59066938 23.54068639 34.38421648 H 19.37686263 21.14442593 31.76163673 O 16.62247878 25.38967201 31.91126997 C 18.95270959 25.11718754 33.63811188 H 18.43549515 26.07594166 33.67447774 C 20.01395358 24.80994144 34.48691571 H 20.38428215 25.52540404 35.21859933 C 17.34543048 24.39698364 31.84577034 H 21.41694935 23.25720072 35.04108921 NAME = C15H17NOS:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H17NOS/c1-10(2)14(3)9-15(14)13(17)16(4)11-7-5-6-8-12(11)18-15/h5-8H,1,9H2,2-4H3/t14-,15+/m0/s1 # SMILES : O=C1N(C)c2ccccc2S[C@@]21C[C@@]2(C)C(=C)C # Smarts: Unknown # Reference code: REPDAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.11911641 16.89777923 25.67804312 H 15.65469705 18.08113601 29.64150914 C 16.00558884 19.55679303 27.39494369 H 15.21887887 19.83367386 28.10626051 H 16.58974351 20.45625403 27.15662200 H 15.51639480 19.23832523 26.46207603 O 20.98682113 18.45802933 25.68636515 C 20.28436141 19.28083196 26.26896524 C 19.40738347 18.92265539 27.43526147 C 19.28934582 17.47667112 27.82826699 C 18.10292125 18.11428747 27.15841348 C 16.87885142 18.46452337 27.95569673 C 16.55302968 17.81845282 29.08253100 C 17.82387511 17.74027506 25.70896424 H 19.89634105 16.78343717 27.24743651 H 19.23757303 17.26475102 28.89485813 H 18.73993511 17.43825322 25.18955522 H 17.16117966 17.00889465 29.48372925 H 20.41161633 20.96181986 23.75904992 S 19.50602641 20.12417232 28.75496509 N 20.22032847 20.60694715 25.85221041 C 19.02273334 21.51694363 27.79970026 C 18.28734518 22.55286113 28.38326371 C 17.90316422 23.66299529 27.63492813 C 18.23187338 23.72263893 26.28017578 C 18.96472810 22.69577875 25.68827132 C 19.39414943 21.58893840 26.43808245 C 21.01508009 20.96320306 24.67927067 H 19.20999614 22.75816190 24.63006111 H 21.80053140 20.21081826 24.57199561 H 21.45630728 21.95623533 24.82146636 H 17.91629327 24.57089170 25.67385642 H 17.33412571 24.46503283 28.10314433 H 18.00732131 22.46880329 29.43324940 NAME = C16H18O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H18O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h5-12H,3-4H2,1-2H3 # SMILES : COc1ccc(cc1)CCc1ccc(cc1)OC # Smarts: Unknown # Reference code: RERWOA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.82982108 29.39564279 29.87132760 H 25.06025190 29.16497256 31.63223295 H 25.65092603 27.92084735 30.48756687 H 29.52579730 29.82425470 22.74701565 H 31.06210456 29.86245648 20.79470853 H 30.05527545 28.84161775 25.49856427 O 26.74708760 29.69905008 30.66269375 C 29.25956049 29.69126422 27.30551478 C 29.58115152 30.36744663 28.49366405 C 28.73031833 30.35415249 29.59134890 C 27.51584727 29.65598854 29.53034450 C 27.17314797 28.97375689 28.35723016 C 28.04547292 29.00120433 27.26504461 C 30.16606861 29.75426216 26.10334683 H 26.24101893 28.41776036 28.28150997 H 27.76673912 28.46174475 26.35760876 H 31.21865590 29.78786618 26.42339974 O 33.30302837 31.03854992 20.64490031 C 30.79055549 31.04633578 24.00207929 C 30.46896446 30.37015336 22.81393002 C 31.31979765 30.38344750 21.71624517 C 32.53426871 31.08161145 21.77724957 C 32.87696801 31.76384312 22.95036390 C 32.00464306 31.73639568 24.04254946 C 29.88404737 30.98333784 25.20424724 H 33.80909704 32.31983965 23.02608409 H 32.28337686 32.27585526 24.94998530 H 28.83146009 30.94973381 24.88419433 C 34.54290979 31.73566811 20.66116626 H 35.22029489 31.34195723 21.43626646 H 34.98986406 31.57262745 19.67536110 H 34.39918993 32.81675266 20.82002718 H 30.52431869 30.91334529 28.56057843 H 28.98801142 30.87514350 30.51288554 H 29.99484054 31.89598225 25.80902980 NAME = C17H12N2O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H12N2O2/c20-17(21)14-5-4-13-10-15(7-6-12(13)9-14)19-11-16-3-1-2-8-18-16/h1-11H,(H,20,21)/b19-11+ # SMILES : OC(=O)c1ccc2c(c1)ccc(c2)/N=C/c1ccccn1 # Smarts: Unknown # Reference code: REVHIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.47023966 35.99183354 35.12040144 C 37.02808403 35.78102571 33.93333925 H 36.92261114 34.77714940 33.48835656 C 37.93572692 34.93330197 35.90487754 C 38.18584612 33.98916561 38.14255936 C 37.75490301 35.01925853 37.27989745 H 37.25380578 35.89830026 37.68570674 H 38.28065841 33.06654000 41.44383968 C 37.98695719 34.04379997 39.54979149 H 37.47360739 34.90736602 39.97430861 C 35.74122965 37.44804100 31.00354987 H 35.38981747 37.10875845 30.02601904 C 35.74683742 38.80876902 31.31939399 H 35.39999459 39.54240354 30.59243916 C 36.20453231 39.19751001 32.58034531 H 36.22380223 40.24979635 32.86411781 C 36.63522768 38.21892844 33.46716593 H 37.00288206 38.45813895 34.46374627 C 36.59123386 36.87575574 33.05891847 C 38.62171486 33.80612500 35.36087601 H 38.81380399 33.76430946 34.28904099 C 39.07202948 32.80156392 36.18218704 H 39.60958396 31.95037894 35.76154981 C 38.86227012 32.85066721 37.58653615 H 39.82699236 30.96375204 38.02840092 O 40.18596172 29.81066427 40.12190233 O 39.39752164 30.86823677 41.95841793 C 39.31112959 31.82604682 38.44892410 C 39.10055596 31.90653526 39.81668978 C 38.43008675 33.03216031 40.36586766 C 39.55426680 30.84798725 40.75092884 H 40.43114585 29.19245907 40.83607707 NAME = C11H20N4O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C11H20N4O2/c1-8-10(16)12(3)6-15-7-14(8)5-13(4)11(17)9(15)2/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1 # SMILES : C[C@@H]1N2CN(CN(C1=O)C)[C@H](C(=O)N(C2)C)C # Smarts: Unknown # Reference code: REYHIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.40415838 31.71589885 39.39141036 H 36.75981744 37.67380577 38.60133372 C 34.35762989 35.20631490 37.69596091 C 37.05194211 34.36478914 38.99888253 H 34.52874306 37.90085836 38.74598245 H 37.36583534 33.61121550 38.26725113 C 35.79287211 35.63775835 37.26143955 H 35.72233219 36.69670395 36.95797632 C 36.23445832 34.83402669 36.04160377 H 37.23128401 35.16874007 35.73023600 H 35.52994374 34.97336346 35.21425440 H 36.26305427 33.75752955 36.24781775 C 32.39586002 35.54249471 39.10501551 H 35.15381817 32.39691945 38.29531478 H 34.75523929 32.04826745 39.99733260 N 33.74411115 35.92736248 38.69415112 N 36.81997893 35.61837872 38.31720455 O 33.80376481 34.25611828 37.14106635 H 37.67380712 36.75981290 39.82707926 C 35.20630521 34.35762522 40.73243374 C 34.36479203 37.05194231 39.42952370 H 37.90085471 34.52873867 39.68242837 H 33.61121579 37.36583216 40.16115415 C 36.76045650 36.76045385 39.21420552 C 35.63775601 35.79286237 41.16696456 H 36.69670173 35.72231591 41.47042537 C 34.83402975 36.23444528 42.38680484 H 35.16875139 37.23126583 42.69818016 H 34.97336260 35.52992296 43.21414839 H 33.75753243 36.26305179 42.18059362 C 35.54247736 32.39586211 39.32336983 H 32.39687724 35.15403343 40.13314298 H 32.04834943 34.75511085 38.43118037 N 35.92736100 33.74410473 39.73425087 N 35.61837954 36.81997503 40.11120442 O 34.25609247 33.80376790 41.28730830 NAME = C14H20N2O2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H20N2O2/c1-18-10-11-6-4-5-9-16(11)14(17)12-7-2-3-8-13(12)15/h2-3,7-8,11H,4-6,9-10,15H2,1H3/t11-/m0/s1 # SMILES : COC[C@@H]1CCCCN1C(=O)c1ccccc1N # Smarts: Unknown # Reference code: REYPUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.39665637 30.50004799 26.24088717 H 29.78463246 29.88070826 27.78199779 H 29.06164037 28.53021211 26.90570520 H 27.57425269 30.58504304 26.96569107 H 27.94982247 30.09018223 25.32005654 H 30.27467927 27.63853115 24.89192191 H 29.65387331 29.06357045 24.02012638 C 28.99367037 31.87972357 25.94472286 C 30.21307693 31.77022841 25.02380809 H 29.30348104 32.36195845 26.88586327 H 28.24498513 32.53585381 25.47708981 H 29.90463497 31.43282837 24.01920832 C 31.57730655 27.96784512 22.63767993 H 30.75592188 28.33776389 21.99691224 H 32.52652854 28.06432083 22.09794473 O 31.69289400 28.73065338 23.82771632 O 33.18851971 30.48839959 26.65282269 N 31.19452278 30.84510661 25.58307648 C 30.72642099 29.49414090 25.89710793 C 30.50771226 28.68387411 24.61405756 C 32.48216929 31.19732931 25.93234822 H 32.54729623 30.69919458 23.42076371 H 31.55098688 29.02952442 26.45263760 H 31.39832022 26.90043599 22.85744754 H 33.18529028 31.63090650 22.14402286 N 32.74699276 31.63028030 23.05672201 C 33.01880197 32.46898627 25.34123525 C 33.19425749 32.60030146 23.94108208 C 33.80618638 33.77227000 23.45531694 C 34.22542613 34.77584699 24.32061720 C 34.06082139 34.63913854 25.70247197 C 33.47186697 33.47846782 26.19659732 H 30.69588820 32.74460049 24.89704700 H 33.94912887 33.88610873 22.37892900 H 34.69326805 35.67159802 23.91124542 H 34.39657768 35.42064522 26.38231509 H 33.35859193 33.33135683 27.27097882 NAME = C13H11FO4:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H11FO4/c1-13(2)17-11(15)10(12(16)18-13)7-8-3-5-9(14)6-4-8/h3-7H,1-2H3 # SMILES : O=C1OC(C)(C)OC(=O)C1=Cc1ccc(cc1)F # Smarts: Unknown # Reference code: SUZSEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.68491937 19.02018283 20.72887492 H 16.20229705 19.86712500 19.23378702 H 15.18783199 19.99162545 20.69922716 O 20.45256445 21.61747042 20.23781722 O 18.34162537 20.95529189 20.26025064 C 19.37774629 21.66869904 20.80112333 C 17.00363929 21.14432559 20.76923650 C 21.75152545 24.09191449 21.17424673 H 21.60720297 23.24548820 20.50830194 F 23.97485991 26.92319829 21.59927224 C 22.78182903 24.99290681 20.94221250 H 23.44870928 24.88064467 20.08893271 C 16.42145373 22.46006498 20.25797814 H 17.01759546 23.31803156 20.59322952 H 15.39785102 22.58099886 20.63122663 H 16.40436665 22.45554713 19.16190177 O 17.00189158 21.11748596 22.20987777 C 19.77467812 23.39991521 22.64466184 H 19.32952047 23.67962491 23.60506865 O 17.76301275 22.08549459 24.06177853 C 19.08348710 22.36611285 22.07183954 C 20.89560654 24.24322038 22.29059115 C 17.92005976 21.88087694 22.87834212 C 21.13636677 25.32990136 23.16768710 H 20.49162251 25.45734206 24.03771263 C 22.16230451 26.23699497 22.94638390 H 22.34614989 27.07309862 23.61848343 C 22.96963061 26.05136852 21.82775921 NAME = C9H5Br2N:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C9H5Br2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H # SMILES : Brc1cc2cccnc2c(c1)Br # Smarts: Unknown # Reference code: CEDNUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.46122079 23.02738089 24.04463286 C 19.39404796 23.22543239 22.68192432 C 18.93600593 24.46475601 22.18482590 C 18.55225947 25.48759403 23.02025381 C 18.61799535 25.29282940 24.42134043 H 19.69032251 22.43662425 21.99508066 H 18.20109587 26.43781865 22.62070888 Br 20.07754462 21.36029689 24.69923837 N 19.15709749 23.81677168 26.30257898 C 19.07844873 24.04602091 24.96716759 C 18.23918603 26.30060690 25.34325036 C 18.32509158 26.05163716 26.69281141 C 18.79282742 24.78676626 27.12104230 H 17.88415362 27.26083394 24.96651393 H 18.04169854 26.80468696 27.42716282 H 18.86890357 24.56789517 28.18960638 NAME = C13H20O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H20O3/c1-12-6-7-13(15-2)10(5-8-16-13)9(12)3-4-11(12)14/h9-10H,3-8H2,1-2H3/t9-,10-,12-,13+/m1/s1 # SMILES : CO[C@]12OCC[C@@H]2[C@@H]2[C@](CC1)(C)C(=O)CC2 # Smarts: Unknown # Reference code: RICXIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.61692623 35.63657156 28.05402373 H 20.35656265 38.62215255 28.55621772 C 18.95358973 36.33396501 30.49579955 C 19.79256795 36.32324282 31.78336810 H 19.77975282 37.33521752 32.21040070 H 20.83136885 36.11542876 31.49106999 C 19.33193964 35.31096204 32.84498531 H 18.39180953 35.65277165 33.30278881 H 20.07397197 35.25303916 33.65387778 C 19.10261269 33.94036944 32.20913232 C 18.47079434 32.87250391 33.11154818 C 17.52752511 32.01676654 32.24882105 H 16.52669546 32.07528657 32.70310113 C 17.55935348 32.63789740 30.83913796 H 18.27457217 32.11378859 30.18818678 H 16.58308853 32.59597141 30.34005372 C 18.02252812 34.07892753 31.11464746 H 17.17427314 34.58639198 31.61325308 C 18.45073301 34.97174369 29.95394866 H 19.23724974 34.49289400 29.35607107 C 17.27190281 35.42519964 29.07192610 H 16.48355185 34.66456584 29.00826354 C 16.77718934 36.71480160 29.75969369 H 16.66915282 37.54346738 29.04381019 H 15.82061372 36.58591919 30.28507415 C 20.04577346 38.27557892 29.54836134 H 20.89003664 38.40708368 30.24590732 H 19.19539193 38.88249679 29.89439949 C 20.42873950 33.31363595 31.70963321 H 21.12255738 33.21447716 32.55463821 H 20.90972036 33.93133454 30.94143022 H 20.28408379 32.31307864 31.28110044 O 17.76092908 37.06328189 30.75795139 O 19.68067932 36.90639982 29.39627337 O 18.67192258 32.72087162 34.29878647 NAME = C13H16Cl3NO4S2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C13H16Cl3NO4S2/c1-3-4-11-12(13(14,15)16)17(23(11,20)21)22(18,19)10-7-5-9(2)6-8-10/h5-8,11-12H,3-4H2,1-2H3/t11-,12-/m1/s1 # SMILES : CCC[C@@H]1[C@@H](N(S1(=O)=O)S(=O)(=O)c1ccc(cc1)C)C(Cl)(Cl)Cl # Smarts: Unknown # Reference code: RIFPOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 34.47546970 25.43326925 27.18733981 O 33.47406087 27.81427626 27.59990674 O 32.54668723 25.94283485 28.97387270 S 33.76517782 24.21578374 26.23235346 O 34.40271407 22.96288850 26.57398648 O 32.34538430 24.42102815 26.39065566 C 34.22056505 24.67300042 24.57882204 C 34.71124972 23.69347449 23.71763649 C 34.83852878 25.35051421 21.93805874 C 34.33933275 26.31350738 22.83072053 H 34.19591754 27.33959093 22.48941294 C 34.02488633 25.98640603 24.14425352 H 33.64456470 26.74554319 24.82705383 H 34.40188974 26.33111077 20.06234061 C 34.78814517 27.47506953 31.96995140 H 34.12356862 26.62201258 31.77523823 H 34.11458282 28.63731206 30.26854342 H 34.29476982 28.09039644 32.73318410 C 35.74713528 25.41347131 27.92940490 H 35.99021055 24.40377943 28.28933432 C 36.98900235 25.86294737 27.10589545 Cl 36.75382422 27.42576149 26.28890112 Cl 37.36494258 24.62314576 25.87162789 Cl 38.40166063 25.94490182 28.21975375 H 34.86201266 22.67846564 24.08090206 C 35.01242059 24.04045424 22.40166048 H 35.39550066 23.27677162 21.72376215 C 35.19442946 25.72897811 20.52659883 H 35.36289527 24.84401837 19.90169700 H 36.11342014 26.33350492 20.50393797 C 35.24592506 26.31923131 29.11753596 H 35.00944827 25.64341484 29.94937087 C 35.90720438 27.58679718 29.63599764 H 36.88235062 27.31132614 30.06183430 H 35.71868377 27.08667549 32.40941986 H 36.10456759 28.27880255 28.80863741 C 35.06447430 28.29881102 30.71023380 H 35.60648032 29.21550280 30.98541594 NAME = C15H21NO2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H21NO2/c17-14-9-12-6-3-4-8-15(12)16(14)13-7-2-1-5-11(13)10-18-15/h1-2,11-13H,3-10H2/t11-,12-,13+,15+/m1/s1 # SMILES : O=C1C[C@@H]2[C@]3(N1[C@H]1CC=CC[C@@H]1CO3)CCCC2 # Smarts: Unknown # Reference code: RIGJAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.69067290 51.99011989 36.35743869 C 39.43242033 49.94823397 37.76868836 C 39.07316932 53.03263331 38.36269154 C 38.84526019 52.96344628 36.85243315 C 39.78410709 51.49027499 34.98306543 C 39.37917033 52.51600069 33.91733905 C 39.74424629 52.03732966 32.53973117 H 38.37612752 50.26005643 37.77932437 H 39.51507340 49.20577568 36.96342359 H 39.15751505 48.45219284 39.30614103 H 38.57923960 50.66185636 40.31194259 H 38.18547196 52.61590998 38.86430169 H 39.15978858 54.07808903 38.68077229 H 39.11958351 50.60921134 34.87482590 H 39.86548877 53.48369658 34.12685948 H 38.30429666 52.72277837 33.97597471 H 39.25820633 52.54476880 31.70369073 O 41.63779470 50.83095877 37.13083688 C 39.79480565 49.32894178 39.12037545 C 39.63736790 50.35765769 40.24307933 C 40.52979527 51.57665359 39.98874110 C 40.33754225 52.20352636 38.60313063 C 40.59753104 51.03666097 32.29323719 C 41.33766435 50.31143909 33.38080046 C 41.23720025 51.03548332 34.72715289 C 41.77051493 50.17639310 35.86800022 C 40.29545455 51.19131596 37.44060117 H 40.83415068 48.96425464 39.09321655 H 41.58235174 51.26611373 40.08175762 H 40.36679371 52.34642064 40.75828838 H 41.20620704 52.84195249 38.38268626 H 40.78667260 50.72601671 31.26340854 H 40.95392738 49.27795570 33.47358290 H 42.39804342 50.20170194 33.10062935 H 41.85163198 51.95123215 34.68601325 H 42.84626528 49.99021200 35.74906574 H 41.26621435 49.19124540 35.87579867 H 39.89065549 49.91110685 41.21551701 NAME = C7H7N3OS(2):GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H7N3OS/c1-2-5-9-10-6(11)3-4-8-7(10)12-5/h3-4H,2H2,1H3 # SMILES : CCc1nn2c(s1)nccc2=O # Smarts: Unknown # Reference code: METROT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.00924121 46.78878790 62.94167982 H 35.39700274 45.81242200 62.64507304 C 35.83412390 47.70064802 63.54930548 H 36.87886669 47.47017327 63.74491628 C 35.37423980 49.00349082 63.96104278 C 32.06104867 50.24475228 63.55309153 C 31.07947537 51.35940659 63.74215623 H 30.22955899 50.97355821 64.32832736 H 30.66137065 51.62053029 62.75635178 C 31.67642694 52.59523977 64.41471316 H 32.50309882 53.00959961 63.82576633 H 32.06985365 52.35685277 65.40983781 H 30.90489923 53.36742448 64.52188901 N 33.68793415 46.99134448 62.65773487 N 33.96000020 49.16009006 63.63218291 N 33.30069356 50.31433597 63.92687750 S 31.59427861 48.72610376 62.79388626 O 35.98887594 49.90204468 64.50450972 NAME = C20H20N6O:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H20N6O/c1-4-12-24(13-5-2)26-20(16-14-15(27-3)10-11-17(16)22-26)25-19-9-7-6-8-18(19)21-23-25/h4-11,14H,1-2,12-13H2,3H3 # SMILES : C=CCN(n1nc2c(c1n1nnc3c1cccc3)cc(cc2)OC)CC=C # Smarts: Unknown # Reference code: MAJPUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.34959891 35.13172206 34.10802068 C 37.71366836 35.53163601 35.30708544 H 38.44754872 34.06753621 33.89419302 H 37.33615055 34.76486588 35.98266765 C 38.30028365 37.79326258 28.40481191 C 36.08334996 36.92562340 28.29112640 O 37.28481528 37.30634007 27.62992134 H 35.62267292 37.78044647 28.81184450 H 36.26180145 36.11349400 29.01445929 H 35.40835270 36.57123184 27.50612430 C 38.07042952 37.81505300 34.73426906 C 38.69476783 37.40082587 33.53956934 C 37.56558084 36.87094437 35.63940878 C 38.24657835 37.93406924 29.78047686 N 38.09243800 39.19657105 34.78466517 N 38.66843575 39.64974273 33.72322570 N 39.05329212 38.57375862 32.92927432 H 37.08222545 37.18756599 36.56231913 H 37.36944134 37.66375743 30.36342010 H 39.35153761 35.75142305 32.27913655 H 42.38968443 35.24602804 32.63760886 C 39.46455704 38.16129284 27.65909939 C 40.58479182 38.67281341 28.26624357 H 39.42672204 38.02016331 26.57961283 H 41.46571583 38.95264525 27.69029575 C 39.74521471 38.74485277 31.73633578 C 39.39692992 38.45740243 30.41517499 C 40.56738044 38.82713069 29.67268257 C 42.02076578 41.01200237 32.92945165 C 42.29667001 41.40671162 34.34785888 C 43.40340119 42.03383662 34.75137781 C 42.91028592 38.68366096 33.01314867 C 42.46800811 37.27203338 33.25054820 C 42.73586993 36.25769444 32.42667697 N 41.55127762 39.30463765 30.47244012 N 41.02425830 39.23444844 31.70345638 N 41.73731914 39.56449456 32.84969569 H 41.10678312 41.51571168 32.58248090 H 42.84901294 41.31139667 32.26121229 H 43.58907525 38.74700961 32.14410571 H 41.50752898 41.15604565 35.06200082 H 44.20333523 42.28494046 34.05186811 H 43.54586422 42.32919971 35.79042868 H 43.44244937 39.07248676 33.89374018 H 41.86425537 37.10601991 34.14713887 H 43.31247268 36.40590905 31.51195212 NAME = C7H7NO2(3):GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H7NO2/c1-5(10)6-2-7(4-9)8-3-6/h2-4,8H,1H3 # SMILES : O=Cc1[nH]cc(c1)C(=O)C # Smarts: Unknown # Reference code: CEGJAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.44208554 26.22760026 29.10493206 H 18.86584825 25.36358646 28.54278453 O 19.66112833 29.48961399 24.82854024 C 19.12576357 30.02668887 25.79145994 C 18.81737996 31.51275049 25.79496864 H 19.14653189 31.95045639 24.84809194 H 17.73897559 31.68785905 25.92120004 N 17.99652474 28.64486635 28.99869823 H 17.58711213 28.64491202 29.92785458 C 18.14868942 29.69758074 28.16447657 H 17.82118482 30.69209087 28.44705329 C 18.49161492 27.49502235 28.40702527 C 18.97202578 27.84779104 27.15239041 H 19.42780182 27.18628292 26.42373374 C 18.76019355 29.24122596 26.98715273 H 19.33053308 32.01704022 26.62676155 NAME = C14H20:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H20/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-5,10-14H2 # SMILES : C1CCC#CCCCCCC#CCC1 # Smarts: Unknown # Reference code: RIQVOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.45412015 24.84151241 19.56858890 C 18.30344984 25.77056845 20.43802851 H 17.61459391 23.08975683 18.29033941 H 16.71493022 24.31375335 20.19324463 H 16.88602044 25.42596201 18.82916419 H 16.77645089 26.32447060 21.88168701 H 18.71091213 30.28918966 16.93284727 H 18.52510990 27.18761487 16.66637151 H 18.68765193 28.30581964 15.31415365 C 17.60591676 28.54740476 19.40530447 C 18.35646738 29.09013272 18.62125494 C 17.50827802 26.81938632 21.22258842 C 16.74706708 27.84519375 20.35053799 H 18.19922203 27.36959297 21.87842401 H 16.24836646 28.57350473 21.00981781 H 15.93703495 27.34160823 19.79769619 C 19.96208204 24.92059658 17.06269175 C 19.21153698 24.37786874 17.84674669 C 20.05971218 26.64861636 15.24540777 C 20.82092617 25.62280575 16.11745176 H 19.36876247 26.09841263 14.58957571 H 21.31961913 24.89449350 15.45816753 H 21.63096439 26.12638826 16.67028736 H 18.85710750 23.17881844 19.53516215 H 19.04288706 26.28039012 19.80163106 H 18.88034716 25.16218986 21.15385297 C 19.27794921 29.68014863 17.65757027 C 20.11388465 28.62648318 16.89941557 C 19.26454805 27.69743519 16.02997412 H 19.95342299 30.37823343 18.17767407 H 20.85307801 29.15423892 16.27476107 H 20.68198051 28.04202755 17.63883849 H 20.79153647 27.14353105 14.58630526 NAME = C14H14ClNO:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H14ClNO/c1-14(9-16)7-11(6-13(17)8-14)10-2-4-12(15)5-3-10/h2-5,11H,6-8H2,1H3/t11-,14+/m1/s1 # SMILES : N#C[C@]1(C)CC(=O)C[C@H](C1)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: RIYYUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.51826927 48.51477074 34.78376040 C 22.90729245 50.51537501 33.11464071 C 22.64299042 50.02591484 31.66396586 C 23.68749309 49.04602957 31.14190796 C 25.13592022 49.42351433 31.39747373 C 25.38988851 49.89770820 32.84592030 C 24.37825730 50.98322886 33.25010605 C 21.93416400 51.65290954 33.48440392 C 22.68407922 49.39404350 34.04153524 H 22.66870927 50.91474641 31.01012034 H 21.65186000 49.56739968 31.56808813 H 25.77236425 48.56993829 31.13635936 H 25.38121331 50.24174616 30.69699612 H 25.22394689 49.03250044 33.50779723 H 24.56823877 51.29873229 34.28521927 H 24.50206605 51.87607749 32.61610759 H 22.10063586 52.51042764 32.81889485 H 20.89159526 51.32822723 33.37942096 H 22.08905043 51.97985504 34.52011564 Cl 31.10248724 51.68293309 33.80313934 C 26.81977489 50.34890234 33.06367935 C 27.61777426 49.71181421 34.02081559 C 28.93307841 50.11140296 34.25648688 C 29.46227575 51.17069800 33.52166303 C 28.69187973 51.82594957 32.56010603 C 27.38096337 51.40999772 32.33912187 H 27.20377968 48.88300038 34.59713388 H 29.54370291 49.60605094 35.00242618 H 29.11815329 52.65080764 31.99205967 H 26.79358110 51.93130907 31.58138593 NAME = C15H19NO4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H19NO4/c1-3-11(2)15(9-19-10-20-14(15)18)16-13(17)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,17)/t11-,15+/m0/s1 # SMILES : CC[C@@H]([C@@]1(COCOC1=O)NC(=O)c1ccccc1)C # Smarts: Unknown # Reference code: ROBXOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.28020082 39.37032148 48.20965782 H 37.35128312 39.35736256 46.70372336 O 34.96746953 42.26427667 47.14091515 O 36.14269009 42.80684114 50.72444655 O 36.20594511 44.17510721 47.76857958 O 38.28735277 43.99366564 48.52012463 N 37.56452949 41.44637603 49.58900331 C 37.08830834 42.01351183 50.73882455 C 34.90525283 43.54288841 47.68454619 C 37.24665646 43.44710727 48.23907550 C 37.12195555 41.88989134 48.27158372 C 35.66872899 41.40086659 48.03677754 C 38.13758572 41.34400733 47.21223637 C 37.87125161 41.89895613 45.79945547 C 37.75929330 41.59194923 52.01027477 C 37.00460696 41.63856033 53.18971837 C 37.57377208 41.26623984 54.40470599 C 38.90981895 40.86104840 54.45793424 H 38.39393682 40.86826547 49.64028577 H 34.32274156 44.17335071 47.00626260 H 34.48294069 43.53327821 48.70370407 H 35.14255232 41.35640596 49.00176444 H 35.65880126 40.40449551 47.58108043 H 37.76204733 42.99112842 45.85411912 H 36.90631211 41.51918266 45.42958552 H 38.78502753 42.07519850 43.83592310 H 35.97068473 41.97597701 53.13021847 H 36.97602663 41.29666631 55.31552146 H 39.11236616 39.48191415 46.65974739 C 38.97707058 41.57306492 44.79295004 C 39.67521551 40.83433427 53.29097695 C 39.10265091 41.19514315 52.07166262 H 39.11128789 41.74585177 47.54138998 H 39.05316481 40.49752752 44.58474672 H 39.95747224 41.91569174 45.15451289 H 39.35775204 40.57682786 55.41001704 H 40.72461489 40.54327555 53.33138485 H 39.72836650 41.20939754 51.17784257 NAME = C14H14N2O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H14N2O3/c17-14-13(11-6-7-15-8-11)16(18)12(9-19-14)10-4-2-1-3-5-10/h1-8,12-13,15,18H,9H2/t12-,13+/m0/s1 # SMILES : O=C1OC[C@H](N([C@@H]1c1c[nH]cc1)O)c1ccccc1 # Smarts: Unknown # Reference code: ROCMUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.63314335 22.68726947 32.56689058 C 41.11621082 23.25692502 31.38751270 C 40.69902776 24.53645770 31.01885858 C 39.80261372 25.24419927 31.82149249 H 41.81436038 22.70549240 30.75785638 H 41.07263612 24.98859054 30.09995634 H 39.49460819 26.24582413 31.52440418 H 40.95323661 21.68849914 32.86390259 N 37.07560467 24.51110475 38.45188398 C 36.77472310 25.51461071 37.56538781 C 39.73838842 23.39610443 33.36741122 C 37.93513811 25.82495371 36.87669283 C 38.96412336 24.96831389 37.37286790 C 38.35858698 25.41311327 33.92612033 C 38.40112152 24.16667036 38.34527785 H 36.41576914 24.09540910 39.09492862 H 37.95501850 24.67860144 34.63943789 H 35.78357510 25.94805005 37.50914414 H 39.99368488 24.94339720 37.03593647 H 38.83277862 23.38793855 38.96261608 H 39.36691743 22.95338413 34.29316873 H 36.55873201 25.32147555 32.71876133 H 37.54808629 26.77723106 32.43544670 O 36.31641683 26.82144376 34.08205424 O 39.42002277 27.54078727 33.97885217 O 36.00969726 28.05490135 35.89595373 N 39.06388141 26.38617665 34.79653437 C 36.74348282 27.32310197 35.26924716 C 38.11105697 26.88120034 35.81102052 C 37.19479889 26.07414495 33.20057846 H 40.38947309 27.50613220 34.00142774 H 38.56851691 27.78230267 36.24345962 NAME = C15H15NO(4):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H15NO/c1-16-10-12-7-6-11-4-2-3-5-13(11)14(12)8-9-15(16)17/h2-5,8,10H,6-7,9H2,1H3 # SMILES : O=C1CC=C2C(=CN1C)CCc1c2cccc1 # Smarts: Unknown # Reference code: ROFMII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.31167338 29.29893598 15.20467404 C 21.43167220 27.83002760 17.44366379 C 21.17867176 30.15268355 15.85362874 C 20.19384683 29.17006029 15.83473516 C 20.30109484 28.01151981 16.61328404 C 19.20580308 26.97410498 16.56003015 C 19.11404478 26.18337647 17.86808890 C 20.47656730 25.62836253 18.19014697 C 20.64071871 24.28063054 18.26478885 H 20.95718839 21.66462159 17.97138258 H 18.24700372 27.46196164 16.33259201 H 19.40480456 26.27187253 15.73159297 H 18.77465289 26.85532091 18.67397017 H 18.37514938 25.37466123 17.78538994 H 19.76136743 23.64762850 18.11603166 H 22.74988410 21.71627853 18.05948803 C 22.90788439 23.89288895 19.19867018 C 22.69623359 25.17687849 19.98960671 C 22.64030557 26.34594800 19.05865968 C 21.56898247 26.59588487 18.25945247 C 22.40748662 28.84427392 17.46502997 C 22.29262008 29.98483006 16.68005006 C 21.85515607 22.24825906 17.72411848 H 21.90156078 22.38472796 16.63514964 N 21.81603604 23.54063574 18.40505714 O 23.92998189 23.22137729 19.24658463 H 21.74828757 25.08656540 20.54756524 H 23.52565482 25.25902544 20.69748848 H 23.50961684 27.00205338 19.04395021 H 23.27719447 28.74529634 18.11260173 H 23.06857960 30.74916561 16.71978910 NAME = C15H13Cl2NO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H13Cl2NO2/c16-12-6-7-14(13(17)8-12)20-10-15(19)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,19) # SMILES : O=C(NCc1ccccc1)COc1ccc(cc1Cl)Cl # Smarts: Unknown # Reference code: ROFROU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 55.73474277 43.20003917 43.49229929 C 56.61470501 44.20600141 45.19413322 Cl 55.94020674 43.08929404 46.34812344 N 59.11681730 49.87710633 44.08930766 H 60.11891893 49.73219568 44.01706345 Cl 56.57021729 44.69249515 41.22538634 O 58.18469659 46.80287304 42.34719455 O 57.07485288 49.17789747 43.32132834 C 56.89044256 44.91685290 42.91280757 C 57.93789430 46.15499768 44.69798567 H 58.53477649 46.99035172 45.05827236 C 57.69385652 45.99664606 43.32964787 C 59.03114573 47.87103329 42.71604531 H 59.87526069 47.51687381 43.33420736 H 59.44000318 48.24813972 41.76785244 C 58.28565857 49.03258644 43.40536390 C 58.65595951 51.14935090 44.64276588 H 57.56282184 51.06687149 44.70298139 H 59.04479244 51.25560767 45.66522973 C 59.06351634 52.33942022 43.80265909 C 60.01966839 53.24856438 44.26701047 H 60.45982047 53.10767588 45.25619841 C 58.88848155 53.62006667 41.74872935 H 58.43837770 53.76624878 40.76676769 C 58.49896964 52.53644988 42.53361007 H 57.74537472 51.83803934 42.16666498 C 57.40362764 45.26565870 45.63037581 H 57.59606744 45.40443767 46.69207103 C 60.41004971 54.33617750 43.48213390 H 61.15462622 55.03778170 43.85826404 C 59.84593992 54.52264821 42.22042963 H 60.14724370 55.37105146 41.60626005 NAME = C16H19NOS:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H19NOS/c1-11-9-12(2)14(4)15(13(11)3)10-19-16-7-5-6-8-17(16)18/h5-9H,10H2,1-4H3 # SMILES : [O-][n+]1ccccc1SCc1c(C)c(C)cc(c1C)C # Smarts: Unknown # Reference code: ROFTAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.44956969 36.51568948 34.70538280 S 17.32529384 35.14755048 35.96796750 C 19.32107798 33.49220161 36.82596962 C 20.57372676 33.82704458 36.26844441 C 21.43977187 32.79324149 35.86469779 C 21.01945661 31.47005366 36.01000374 H 21.69641912 30.67039506 35.70076700 C 19.76980352 31.12348634 36.52676721 C 18.89679986 32.15027371 36.93331094 C 20.99409939 35.26886422 36.11680186 H 21.48212081 35.64924377 37.02934711 H 20.14511707 35.92598613 35.89325298 H 21.71481148 35.38961261 35.30057519 C 22.80483763 33.07586251 35.29100469 H 22.74617144 33.62949706 34.34164252 C 19.39670657 29.66749739 36.64236226 H 20.23023513 29.02967616 36.32468260 H 18.52909003 29.41334541 36.01479337 H 16.78018922 32.55968325 37.21840444 H 17.19621724 36.38402183 38.78059246 C 18.42529000 34.59149311 37.34028637 H 19.01378998 35.44738525 37.69113039 H 17.80323310 34.23626582 38.17024332 H 19.13720178 29.38810831 37.67398693 C 17.53468012 31.81098664 37.48846850 H 17.17852702 30.84712776 37.10871636 H 17.55074160 31.73212901 38.58806734 C 14.65803403 37.94940083 36.35078621 H 13.98159337 38.32052687 35.58611897 N 15.48647159 36.95315819 35.91074862 C 16.47477865 36.83383686 38.10280776 C 15.62997082 37.84884977 38.54878854 H 15.68862043 38.19602399 39.57843036 C 14.71384174 38.40712717 37.65471894 H 14.03486498 39.20127921 37.95870714 H 23.34108926 32.14001072 35.09316778 H 23.42339876 33.67708608 35.97331985 NAME = C3H3F3O3:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/t1-/m1/s1 # SMILES : O[C@@H](C(F)(F)F)C(=O)O # Smarts: Unknown # Reference code: MEWZIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.14588697 21.83150640 21.42259276 O 20.23718825 19.78244680 21.55853887 C 20.73873625 20.84693210 21.26355332 F 21.98233319 22.49246024 19.08904591 F 23.75943529 21.22281078 19.11921814 F 21.81202682 20.35421054 18.63864693 O 22.88472634 19.78078893 21.28768649 H 22.17841572 19.11335814 21.40926571 C 22.23115487 20.96377119 20.92881160 H 22.66108259 21.81966951 21.47470678 C 22.44561886 21.26255225 19.42053399 NAME = C18H18O3(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H18O3/c1-13-5-4-6-14(11-13)7-9-16(19)15-8-10-17(20-2)18(12-15)21-3/h4-12H,1-3H3/b9-7+ # SMILES : COc1cc(ccc1OC)C(=O)/C=C/c1cccc(c1)C # Smarts: Unknown # Reference code: ROGYIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.01533568 32.74749504 38.52855947 C 20.57020181 30.91757142 40.03269270 H 19.56648809 30.53339749 39.84296785 C 21.22182958 31.66696172 39.05604148 C 20.48159833 29.83773310 42.31716863 H 19.53757305 30.31477776 42.61717082 H 20.23081926 28.83450459 41.94380391 O 27.05795952 33.58083287 40.84562802 C 28.75375195 33.38509731 43.01032853 H 29.02915793 33.91080539 42.09846258 C 29.61554065 33.30076338 44.09204847 C 29.20175340 32.60019419 45.26130407 C 27.93593466 32.01305128 45.29326255 H 27.60684253 31.47586307 46.18002225 C 27.08017139 32.10727890 44.19336389 H 26.10279497 31.63539358 44.26287650 C 27.47553869 32.79220845 43.04002427 C 26.63171904 32.94696749 41.81766875 C 25.28625344 32.32816408 41.79683958 H 24.94937454 31.77379038 42.67103771 C 24.49276208 32.44865078 40.71042599 H 24.90878252 33.02153746 39.87584649 C 23.15417634 31.91072482 40.51331835 C 22.47316594 31.14952854 41.48563506 H 22.95731704 30.94218843 42.44103805 C 21.19183859 30.64881282 41.26536313 C 22.50320732 32.16051750 39.29175662 H 28.85930802 32.33071926 47.94069864 H 21.09818629 29.71754892 43.21611604 O 30.86327146 33.84115837 44.14803187 O 30.10555370 32.56574126 46.27230175 H 31.35762787 33.89860922 42.11174545 C 29.74322382 31.87665726 47.46591392 H 30.60427056 31.97298038 48.13409172 H 29.54815600 30.81025288 47.27200345 C 31.31557206 34.55148614 42.99751490 H 32.32335581 34.89940017 43.24388422 H 30.67043963 35.41672219 42.77891856 NAME = C20H18O4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H18O4/c1-23-17(21)15-19(13-9-5-3-6-10-13)16(18(22)24-2)20(15,19)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3/t15-,16+,19-,20+ # SMILES : COC(=O)[C@@H]1[C@]2([C@@]1([C@H]2C(=O)OC)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MCDPCB10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.35714448 31.16206016 41.35973400 O 31.49670588 32.76095645 42.18127726 O 29.74707203 32.25241444 40.82285375 C 32.16476200 32.57956928 38.72375003 C 33.37923959 32.08024612 39.43390848 C 33.02155375 33.52786642 39.63407672 C 31.54905064 33.38619791 39.83462546 C 31.87719000 32.63342570 37.29389148 C 30.73053112 33.29145328 36.81505112 C 30.48273674 33.38633141 35.44761672 C 31.36627652 32.81663054 34.52910405 C 32.49608893 32.13974314 34.99334365 C 32.74621931 32.04169622 36.35960452 C 33.80829362 34.71220666 39.30493245 C 33.21438084 35.98659202 39.26724044 C 33.29603726 31.04035461 40.53096420 C 34.34658256 30.27614894 42.49873891 C 30.96687287 32.77073978 41.08930550 C 29.12415289 31.56031905 41.92528824 H 34.26699925 31.92640028 38.80956041 H 30.93717485 34.22581602 39.48503501 H 30.01764291 33.71485160 37.52174088 H 29.58726108 33.90004771 35.09775486 H 31.16817794 32.88613078 33.45991208 H 33.18435329 31.67673627 34.28616726 H 33.62068970 31.49217505 36.70645120 H 32.16456988 36.10241106 39.53453992 H 34.31459964 29.22833241 42.17584631 H 28.15135331 31.23161250 41.55014662 H 29.73723373 30.69849247 42.21614799 H 29.00331300 32.22957129 42.78592001 H 33.47405012 30.49108184 43.12777523 C 33.95633985 37.10705190 38.90271599 H 33.47575315 38.08506869 38.87682424 C 35.91700803 35.72823573 38.64078226 C 35.17752311 34.60496700 39.00366912 H 36.97757746 35.62298115 38.41210534 H 35.67033377 33.63589225 39.07380815 H 35.27269298 30.48694499 43.04001916 C 35.31005452 36.98403388 38.58248375 H 35.89091866 37.86300575 38.30454645 NAME = C13H11N3OS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H11N3OS/c17-18-15-13(11-7-3-1-4-8-11)14-16(18)12-9-5-2-6-10-12/h1-10H,(H,14,15)/t18-/m0/s1 # SMILES : O=[S@]1N[C]([N]N1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TADXUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 29.37608603 54.49124826 53.35751287 N 30.47466036 53.70306228 53.15774175 C 30.17483644 52.76076564 52.31511704 N 28.85015809 52.81263531 51.85875781 O 28.43065781 55.24064463 50.91874398 C 31.10699193 51.71285123 51.90766682 C 30.67157831 50.57346553 51.21051675 C 31.58074072 49.58874379 50.82603611 C 32.93393635 49.72255159 51.13575630 C 33.37387881 50.85032163 51.83679652 C 32.47367626 51.83799695 52.21819369 H 28.61457106 52.37707177 50.96900564 H 29.61392908 50.43171883 50.98627491 H 31.22637772 48.70967033 50.28833093 H 33.64374862 48.95269263 50.83461218 H 32.81117977 52.72229926 52.75591616 C 29.52685704 55.72812492 54.03079634 C 30.79773579 56.24372325 54.31333218 C 30.91271688 57.44922355 55.00333451 C 29.77701367 58.15698557 55.39991054 C 28.51233641 57.63924420 55.11072921 C 28.38159901 56.42591908 54.44081227 H 31.67692572 55.68995807 53.99355356 H 31.90524242 57.84272180 55.22325552 H 29.87499942 59.10213903 55.93242220 H 27.61629890 58.17621321 55.42107047 H 27.39165628 56.01321882 54.24612790 H 34.42996324 50.96185582 52.08187410 NAME = C11H15BrO3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H15BrO3/c1-4-14-9-6-8(12)10(13)11(7(9)3)15-5-2/h6,13H,4-5H2,1-3H3 # SMILES : CCOc1cc(Br)c(c(c1C)OCC)O # Smarts: Unknown # Reference code: ROKJIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.20138828 25.05419282 20.07593139 H 18.30197228 25.00021549 20.00527067 C 16.54882957 24.05792634 19.13947783 H 16.86764655 23.03906430 19.39566660 H 16.83224861 24.25603503 18.09796858 H 15.45519564 24.10640226 19.21618919 H 16.91922595 24.85589091 21.12475791 O 16.75811576 26.36102558 19.69730431 C 16.69354302 28.68558362 20.02650950 C 17.37110987 31.71130255 19.31011977 H 17.19330680 31.11663390 18.40021833 H 18.45595060 31.70556379 19.50846817 C 16.83837987 33.11904560 19.15883784 H 17.33331856 33.61792153 18.31519436 H 17.02460219 33.71276247 20.06341712 H 15.75761569 33.11010150 18.96821545 C 15.69820260 28.78251860 18.90650299 H 15.19471259 29.75547152 18.91585768 H 16.17499977 28.64513449 17.92404114 Br 19.67617178 28.31369849 23.66820050 O 18.36243309 30.85779822 22.50130590 H 17.81015519 31.56429465 22.11044171 O 16.68361918 31.08994732 20.42835184 C 18.48261274 28.47129386 22.19679387 C 18.00895899 29.72645827 21.83004508 C 17.13243393 29.80854384 20.72810318 C 17.20480450 27.43179214 20.42787499 C 18.09431834 27.32490675 21.49938107 H 18.48987773 26.36375611 21.81402027 NAME = C8H4ClNO2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C8H4ClNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,4H2 # SMILES : N#Cc1cc2OCOc2cc1Cl # Smarts: Unknown # Reference code: CETLAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.16959516 30.10305955 30.00490913 C 24.29321082 29.61226400 30.68823974 H 25.09801705 29.11009270 30.15823353 O 25.27652874 29.39579682 32.93742846 C 24.88811569 29.94627918 34.21442935 H 24.90485817 29.15030163 34.97015000 C 24.31629436 29.80146260 32.05580590 N 20.04196103 31.66231079 29.42942325 C 22.11703657 30.75137648 30.67983585 C 20.98474904 31.24517318 29.97308453 O 23.55015248 30.45546100 34.08538274 H 25.57394345 30.77012225 34.47511501 C 23.27940386 30.44224810 32.74042713 C 22.17039861 30.92495903 32.08818446 H 21.35645095 31.41909040 32.61247552 NAME = C11H15O4P:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H15O4P/c1-14-16(13,15-2)11(12)9-8-10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/b9-8+/t11-/m0/s1 # SMILES : COP(=O)([C@@H](/C=C/c1ccccc1)O)OC # Smarts: Unknown # Reference code: ROPRET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.44148842 31.45035236 40.27016773 H 46.46258163 30.49246353 40.42639365 C 46.56721368 32.08226263 41.56044780 H 47.62629762 32.30316142 41.78252078 C 45.95887530 31.27765076 42.65736770 H 44.89310833 31.06311117 42.54459135 C 46.65705864 30.84459367 43.72387686 H 47.72390242 31.08847590 43.76626059 C 46.15445447 30.06796056 44.85693638 C 47.07668339 29.53671041 45.77712083 H 48.14123508 29.72410144 45.62688651 C 46.65391307 28.77605222 46.86543751 H 47.38786923 28.37278665 47.56315705 C 45.29372170 28.53472248 47.06156651 H 44.95772328 27.94361182 47.91322458 C 44.36255422 29.06530981 46.16268034 C 44.78468037 29.82426549 45.07640499 H 44.04250811 30.24566713 44.39867967 O 46.32359935 34.42478870 40.10103134 C 45.67870143 34.29654518 38.81348950 H 45.95438252 35.18662870 38.23784202 H 44.58943171 34.24761989 38.93270515 H 46.04156488 33.39306354 38.30842758 P 45.68790704 33.70185086 41.39351586 O 44.20833972 33.63402898 41.40503175 O 46.40236459 34.49810908 42.58841761 C 45.88150922 35.78396965 42.98574991 H 44.79170275 35.73898136 43.10757661 H 46.14356171 36.54710631 42.24049014 H 46.35484745 36.02480454 43.94264518 NAME = C12H17N:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H17N/c1-12(2)13-10-8-6-4-3-5-7-9-11-13/h12H,3-5,10-11H2,1-2H3 # SMILES : CC(N1CC#CCCCC#CC1)C # Smarts: Unknown # Reference code: RUHTIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.44517916 17.92216473 23.78695534 C 10.06592161 19.06361578 22.81319036 C 10.70585290 18.99363359 21.40585808 C 12.15251348 19.17306788 21.41556965 C 13.34665200 19.29764110 21.59275234 H 10.19453031 16.94956380 23.32969290 H 10.32351823 20.02698072 23.27485249 H 8.97304101 19.04601893 22.68569769 H 10.23617199 19.76264063 20.77154873 H 10.45781264 18.02633612 20.93611150 C 13.04343349 18.04654794 24.36594057 H 9.80890154 18.00353826 24.68297042 H 15.38549073 15.63249918 20.54328175 H 15.15500454 14.66471789 22.68724850 N 15.06163381 18.07595256 22.91443056 C 14.50066319 18.22330972 24.27311236 C 14.74401680 19.22836998 22.04643421 C 14.79749687 16.75830116 22.29102947 C 15.50436050 16.65029168 20.93647205 C 15.25970141 15.62381685 23.21052385 H 15.42894931 19.21624195 21.18784260 H 14.99085700 20.13928232 22.61311014 H 13.70871704 16.63540511 22.11830825 H 15.08676927 17.33388583 20.18721869 H 16.58048120 16.85295670 21.03872151 H 16.31717227 15.74870142 23.48566734 H 14.66274871 15.55483037 24.12809734 H 14.77100573 19.22947090 24.62857640 H 15.01839030 17.52169480 24.94105910 NAME = C19H14O4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H14O4/c1-23-19(22)17-15-10-4-2-3-9-14(15)13-8-6-5-7-12(13)11-16(17)18(20)21/h2-11H,1H3,(H,20,21) # SMILES : COC(=O)C1=C2C=CC=CC=C2c2c(C=C1C(=O)O)cccc2 # Smarts: Unknown # Reference code: RUQFUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.23548941 16.85638879 10.42875980 C 6.92881247 15.81393798 11.30653872 C 7.95576041 15.09569464 11.90802649 C 9.30736932 15.41203117 11.67063272 C 9.61415715 16.43846294 10.74478011 H 8.81439020 17.95776990 9.45263508 H 6.43877894 17.42442722 9.94903179 H 5.89037331 15.56068349 11.51824018 H 7.72370136 14.27800104 12.59121309 H 10.62357886 16.29383687 8.34250678 O 11.92669327 12.96592235 13.93162547 O 13.70953273 14.24581113 13.39893823 O 14.06345638 17.55667313 13.32177973 C 10.32411750 14.63990553 12.35505851 C 11.56767092 15.03649099 12.73258309 C 12.15720317 16.36320763 12.53221148 C 11.93851419 17.13833842 11.42733485 C 12.47595882 18.49062676 11.25294011 C 13.12686828 18.93813745 10.14522350 C 13.33880160 18.23750581 8.91259698 C 12.55209228 17.23440508 8.41676251 C 11.35784172 16.73097908 9.02430944 C 11.01215967 16.74304230 10.34696407 C 12.37042853 13.98105813 13.43144833 C 12.95348423 16.87002993 13.69256142 C 14.84006465 18.08387310 14.41397831 H 10.04043549 13.63321026 12.67090165 H 12.39155517 19.17048099 12.10314469 H 14.13529178 18.61676414 8.26963900 H 12.76987986 16.87585364 7.40893085 H 14.12864386 13.51176142 13.88715275 H 15.67406817 18.61499639 13.94676794 O 12.63359897 16.68912904 14.85325458 H 15.20889698 17.26965817 15.05010743 H 13.56848415 19.93529629 10.21110447 H 14.23902245 18.76725752 15.02699220 NAME = C7H16Cl4N4P2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C7H16Cl4N4P2/c1-3-5-15(6-4-2)7-12-16(8,9)14-17(10,11)13-7/h16-17H,3-6H2,1-2H3 # SMILES : CCCN(C1=NP([N]P([N]1)(Cl)Cl)(Cl)Cl)CCC # Smarts: Unknown # Reference code: RURTIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 169, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 64.33745794 59.46981472 71.79122144 H 63.75916603 60.86280367 72.72527932 C 68.75580109 61.68854897 69.37333155 C 69.80400025 60.83494993 68.66048867 H 67.78116841 61.58786242 68.87011722 H 69.03079952 62.75189617 69.31943275 H 69.90134671 61.12410296 67.60623963 H 69.54258703 59.76699464 68.68806775 H 70.79306619 60.94635183 69.12704962 Cl 71.21459873 64.60123342 74.00722027 Cl 66.46039036 65.03593212 75.48892192 P 69.64506559 64.99579824 72.77823767 N 69.17738462 63.64256685 72.08633284 N 66.85840571 63.86126676 72.80587000 N 67.58137362 62.07332272 71.55023153 C 67.88416823 63.23745853 72.17150317 C 68.61015599 61.30385293 70.84969925 C 66.21553322 61.54815833 71.55944880 C 65.92821490 60.62489731 72.74849167 C 64.50913619 60.05944616 72.70363278 H 69.56345429 61.45307438 71.36994336 H 68.34190755 60.24052023 70.94232748 H 65.52200697 62.39704793 71.57020734 H 66.06744001 61.00779098 70.61221514 H 66.07992565 61.19788885 73.67471370 H 66.66186536 59.80339182 72.76078484 Cl 70.53865636 66.16922531 71.37934027 Cl 65.78606329 66.61882542 72.86959427 P 67.09943151 65.23506853 73.56939504 N 68.56996756 65.87705370 73.57967276 NAME = C24H18O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C24H18O2/c25-23(17-11-19-7-3-1-4-8-19)21-13-15-22(16-14-21)24(26)18-12-20-9-5-2-6-10-20/h1-18H/b17-11+,18-12+ # SMILES : O=C(c1ccc(cc1)C(=O)/C=C/c1ccccc1)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: CELHIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.01436674 31.32251996 47.14032738 C 38.96610504 31.96473563 46.45920688 C 38.59880640 31.66463465 45.03359043 O 37.48819633 31.98709098 44.60680723 C 39.60498816 31.00146119 44.17582112 C 39.29655538 30.64113247 42.91031979 C 40.15629877 30.00522277 41.92388679 C 39.61238265 29.69176690 40.66263692 C 40.38362094 29.08135440 39.67682079 H 41.09658564 31.13551674 49.00457261 H 40.61181775 30.56057524 46.64129109 H 40.60182662 30.83311075 44.58137159 H 38.27227043 30.85467068 42.58866596 H 38.56756496 29.93532652 40.46532452 H 39.94176370 28.84725517 38.70850857 C 36.76391576 35.77185795 55.68509805 C 36.20558976 35.46648985 54.43852242 C 36.97513787 34.85796082 53.45462910 H 36.15621008 36.24945422 56.45339645 H 35.16151469 35.70600129 54.23731787 H 36.52232080 34.62567758 52.49099242 C 38.19878433 32.91612477 47.14762869 C 38.46937169 33.21973404 48.47601453 C 39.51773016 32.57762011 49.15709894 C 39.88516204 32.87792990 50.58263896 O 40.99582774 32.55556095 51.00935617 C 38.87906741 33.54124375 51.44040180 C 39.18748301 33.90143240 52.70594799 C 38.32778737 34.53747362 53.69233882 C 38.87169465 34.85085657 54.95361176 C 38.10051203 35.46141100 55.93938316 H 37.38721012 33.40678004 46.61174946 H 37.87173068 33.98151820 48.97509117 H 37.88228270 33.70982757 51.03482099 H 40.21170619 33.68768524 53.02766690 H 39.91646106 34.60712426 55.15097759 H 38.54236593 35.69545210 56.90771149 C 41.72028214 28.77113290 39.93103799 C 42.27862026 29.07658091 41.17759125 C 41.50901040 29.68495090 42.16153250 H 42.32803274 28.29365110 39.16270381 H 43.32273875 28.83722338 41.37874553 H 41.96181673 29.91726825 43.12516738 NAME = C11H20O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H20O2/c1-7(12)10-9-5-3-4-8(9)6-11(10,2)13/h7-10,12-13H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1 # SMILES : C[C@@H]([C@H]1[C@@H]2CCC[C@@H]2C[C@]1(C)O)O # Smarts: Unknown # Reference code: RUSKEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.66951584 27.81665695 32.24466701 H 28.18578734 29.80290916 30.26463676 H 26.52788341 29.99805132 29.64994465 H 27.17697930 28.37735074 29.94121260 C 27.55684010 31.87297713 32.08465250 H 27.66093546 31.99149379 30.99419903 C 26.44249049 30.84640528 32.35871869 H 26.39126143 30.69115000 33.45293491 C 25.05303331 31.30571720 31.85010971 H 25.19224553 31.96909387 30.98526074 C 24.16029659 32.00034001 32.90517366 H 24.74654798 32.51245704 33.67806906 H 23.54203118 32.76947763 32.41803120 C 23.25793119 30.88945787 33.46115478 H 23.80557177 30.28827297 34.20505497 H 22.35848447 31.27266622 33.96124528 C 22.94508812 30.04126748 32.22035273 H 22.17185599 30.54276044 31.61786925 H 22.56670024 29.03719150 32.45906480 C 24.27603701 30.00085426 31.44311048 H 24.09218338 29.97384328 30.36015130 C 25.21027341 28.84908062 31.84353774 H 25.03258954 28.55269719 32.88922616 C 26.63789788 29.42120121 31.76600692 C 27.16409500 29.40890780 30.32467507 O 27.16200936 33.19112463 32.51755111 H 27.19836211 33.20066738 33.48782203 O 27.55030472 28.70275809 32.62164325 C 28.90918121 31.50432523 32.68589275 H 29.64699091 32.28258533 32.45243270 H 29.27313930 30.53808969 32.31693727 H 28.83093805 31.41345508 33.78056658 NAME = C8H6ClNO3:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H6ClNO3/c9-7(4-10)3-5-1-2-8(7,12)6(11)13-5/h1-2,5,12H,3H2/t5-,7-,8+/m1/s1 # SMILES : N#C[C@]1(Cl)C[C@H]2C=C[C@]1(O)C(=O)O2 # Smarts: Unknown # Reference code: CIFGII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.98357326 35.91057206 25.98357902 H 30.30169659 35.97058861 25.13877073 C 30.67869741 36.05454089 27.27531039 C 31.87365184 35.91049543 28.17737981 H 29.68971168 36.27827779 27.66822429 H 31.63483986 35.89410884 29.24392356 H 32.50934679 37.99227111 28.04995738 Cl 32.80217986 38.37651033 25.41879878 O 32.75216923 35.36544849 24.40081884 H 33.26844962 34.53140688 24.40920361 O 32.52472154 34.61027709 27.92500263 O 33.36812759 33.44393500 26.18843961 N 35.82349278 36.46473968 25.98158748 C 33.26061466 36.87313337 26.32832247 C 32.91084188 36.99618325 27.83785436 C 32.83393747 34.43637027 26.62616612 C 34.68770052 36.66967040 26.11893207 H 33.81156513 36.84955802 28.44601563 NAME = C19H16N4O3S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H16N4O3S/c1-13-8-10-16(11-9-13)27(24,25)19-18(26-12-20-19)17-14(2)21-23(22-17)15-6-4-3-5-7-15/h3-12H,1-2H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)c1ncoc1c1nn(nc1C)c1ccccc1 # Smarts: Unknown # Reference code: MEQPII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 57.41329194 44.82588723 37.34367267 C 59.32925310 43.88101957 37.02385650 H 59.17456783 43.74184761 35.95447908 C 60.51465117 43.45122620 37.62365163 H 61.28962297 42.97453345 37.02410018 C 60.72090462 43.62339435 38.99064567 H 61.63686401 43.29287156 39.47391492 C 58.52998165 44.67029301 39.17093922 C 57.83118306 47.13015682 45.30822949 H 57.36384662 48.10607130 45.38041346 O 58.38514180 46.80498656 44.10886085 N 57.93188024 46.21618255 46.21896807 C 58.60932501 45.18430414 45.58663071 C 58.90170879 45.53594842 44.28926352 C 59.57628120 44.94744415 43.15138475 N 59.00811768 44.97495702 41.93262234 N 59.92502128 44.41549437 41.14996900 N 61.05647328 44.03681028 41.76306903 C 60.86483211 44.36274294 43.04523058 C 61.90763541 44.12745683 44.07809519 H 62.90658451 44.21319997 43.63579810 H 61.79685679 43.12348049 44.50800230 H 61.81532479 44.84831182 44.89958252 C 59.72309808 44.23480154 39.75517552 H 57.77080900 45.13991304 39.79152168 S 58.78413324 43.61824486 46.41938926 O 57.47392643 43.27695787 46.93762677 O 59.48894999 42.72310189 45.51719867 C 59.84683600 44.00100737 47.79854951 C 61.18041009 43.59384006 47.77586927 H 61.55951017 43.03517715 46.92279878 C 62.00085278 43.88892393 48.86356186 H 63.04197019 43.56362756 48.85154004 C 61.51019229 44.59090313 49.97209672 C 60.16225316 44.98629964 49.96876232 H 59.76035240 45.52887975 50.82578352 C 59.32614855 44.69376509 48.89715975 H 58.28039228 44.99508279 48.90320503 C 62.39363301 44.89707397 51.15048642 H 63.44702878 44.68654820 50.93096682 H 62.10635443 44.29144849 52.02278021 H 62.30963864 45.95073844 51.44964322 NAME = C13H7Cl4NO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H7Cl4NO/c14-9-8(6-18-7-4-2-1-3-5-7)13(19)12(17)11(16)10(9)15/h1-6,19H/b18-6+ # SMILES : Oc1c(/C=N/c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl # Smarts: Unknown # Reference code: TAHBOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 53.45602672 43.26866821 48.07076012 H 53.22661364 37.15547846 49.23506572 H 53.01781504 39.50556765 48.43270584 Cl 54.95595008 47.55164946 45.84039239 Cl 57.66641685 46.15752923 45.15727488 Cl 58.15312061 43.20151769 46.02508411 C 55.21794839 45.92500603 46.32183860 C 56.44629670 45.29306282 46.01142133 C 56.64830947 43.97107995 46.40625134 N 54.92820748 41.23769950 48.16636617 C 55.65504764 43.25136468 47.11153467 C 54.41977732 43.90039680 47.41753953 C 54.21726785 45.23859639 47.01501891 C 55.85431384 41.88365529 47.52298455 C 55.11890680 39.92654193 48.62706796 C 56.37143797 39.42596186 49.02520149 C 56.48461377 38.11512562 49.48105518 C 55.35953330 37.28959620 49.55020059 C 54.11056803 37.78982034 49.17384355 C 53.98638633 39.10198661 48.72656531 H 53.82312793 42.30868854 48.25264608 H 56.80519309 41.40647371 47.25750937 H 57.24754905 40.07420182 49.01148277 H 57.45710315 37.73917077 49.79875376 H 55.45405584 36.26603255 49.91111289 NAME = C14H14N2(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H14N2/c1-12(15-13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-11H,1H3,(H,15,16) # SMILES : C/C(=N\c1ccccc1)/Nc1ccccc1 # Smarts: Unknown # Reference code: RUWHUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.35630022 54.63376006 49.55556866 H 42.45380032 55.41076766 48.79669028 C 41.10104079 54.29462739 50.05877522 H 40.21839280 54.82422368 49.69840289 C 40.96821857 53.28360438 51.01246507 H 39.98592963 53.02030807 51.40324864 C 42.10895841 52.60542039 51.45060300 C 43.36546689 52.93089397 50.94517530 H 42.01894266 51.80912061 52.19018752 N 44.77441464 54.22418070 49.46374111 N 46.57589331 55.61914253 49.00549437 H 46.98141108 56.51599787 49.24463838 H 44.25601884 52.39526345 51.27350533 C 45.36843353 55.35512884 49.62032873 C 44.87595614 56.50589363 50.47319675 H 45.70658088 56.98351013 51.01057521 H 44.38964875 57.27228385 49.85356755 H 44.14251093 56.15047353 51.20328335 C 47.34517762 54.86733047 48.10461996 C 46.97805454 53.60170421 47.61807662 H 46.04847723 53.15423499 47.95489909 C 47.81714895 52.94424301 46.71736930 H 47.52020438 51.96261476 46.34732278 C 49.01548762 53.51463400 46.28898264 H 49.65985553 52.98784115 45.58622186 C 49.37925748 54.77321028 46.77526504 H 50.31132016 55.23864164 46.45477261 C 48.55504052 55.44240658 47.67230698 H 48.84669930 56.42620079 48.04743268 NAME = C20H24N2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H24N2/c1-21-13-11-15-7-3-5-9-17(15)19(21)20-18-10-6-4-8-16(18)12-14-22(20)2/h3-10,19-20H,11-14H2,1-2H3/t19-,20-/m0/s1 # SMILES : CN1CCc2c([C@H]1[C@H]1N(C)CCc3c1cccc3)cccc2 # Smarts: Unknown # Reference code: MEXXUI01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.31429963 29.33259235 35.40124404 H 31.55140519 28.29582423 35.12671876 H 32.05155435 29.98339430 34.91142182 H 30.31370924 29.58082718 34.98237870 N 31.37829426 29.48617516 36.84273526 C 31.23925593 30.89041731 37.24903287 C 30.58699809 31.08806892 38.60169733 C 29.49916697 31.55480231 41.15023228 H 29.08318400 31.73041287 42.14240874 C 29.88242024 30.27122477 40.76975395 H 29.75204423 29.43626583 41.46091246 C 30.41974424 30.02364361 39.50156067 C 30.74349175 28.62875894 39.04280983 H 31.78708793 28.37181177 39.28178059 H 30.10205209 27.90374467 39.56419225 C 30.52935534 28.52813092 37.53843212 H 29.44854235 28.67156401 37.30820487 C 33.97043048 29.96547442 38.60447618 H 33.77297049 29.21897187 37.83639095 H 30.61320115 31.43189703 36.51021422 H 33.18605386 31.11839534 36.32202976 H 34.46496093 33.80073330 37.20382956 C 32.35512211 33.30550739 35.51260591 H 32.09010056 34.36156603 35.36774365 H 31.55431291 32.69775277 35.06947144 H 33.28850995 33.10197881 34.94196104 N 32.48469230 33.02122811 36.92962901 C 30.14887198 32.36784916 38.97233676 H 30.24644072 33.18236223 38.25590167 C 29.61956422 32.60533380 40.23849180 H 29.29049808 33.60871688 40.50986177 C 32.66823808 31.58675476 37.18429528 C 33.49468638 31.27101274 38.41366293 C 33.78735468 32.25020342 39.37605506 C 33.41434164 33.67913103 39.09310308 H 32.41378071 33.90740254 39.49184316 C 33.42578742 33.91690623 37.58893939 H 33.11463674 34.94695898 37.35878999 C 34.66251809 29.61697584 39.76173095 H 35.01855123 28.59503384 39.89439557 C 34.90983899 30.58085940 40.74107980 H 35.45329553 30.31819910 41.64880841 C 34.48740516 31.89146239 40.53345046 H 34.71386059 32.66077005 41.27419773 H 34.12448803 34.35743474 39.58755063 NAME = C17H15NO3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15NO3/c1-20-13-7-8-16-14(9-13)15(10-18-16)11-3-5-12(6-4-11)17(19)21-2/h3-10,18H,1-2H3 # SMILES : COc1ccc2c(c1)c(c[nH]2)c1ccc(cc1)C(=O)OC # Smarts: Unknown # Reference code: SAGMIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.96661589 32.87507038 28.86075400 C 17.22129905 34.20090982 28.66470034 C 16.24960754 32.23403238 27.79130749 H 16.81540526 32.29456569 26.85299508 H 16.13184083 31.19201539 28.10219002 H 15.26957061 32.70512404 27.64349065 C 17.96512106 34.80107683 29.79996606 O 18.69760360 34.87610688 37.48110800 C 17.72514758 33.98859615 36.94565092 H 18.18282825 33.24073887 36.27714824 H 17.27885971 33.47897793 37.80549073 H 16.93856626 34.53082291 36.39573962 H 18.50106738 34.95829055 34.75196090 C 18.35678810 34.06644382 30.92905124 H 18.12392806 33.00487725 30.98577169 C 19.05154170 34.68200805 31.96313714 H 19.38156181 34.08619087 32.81311829 C 18.97310640 36.77847058 30.77227399 H 19.18225454 37.84717416 30.72028133 C 18.28721415 36.16489414 29.73412933 H 17.97324740 36.73149059 28.85828856 N 21.57600589 38.06495920 34.04695298 C 19.41056456 35.64299918 36.59411540 C 20.35668469 36.50594063 37.19622853 H 20.44666768 36.48999427 38.28113034 C 21.13656021 37.35498311 36.42893172 H 21.85177897 38.02942152 36.90002627 C 20.96956084 37.31995503 35.04145476 C 21.06851014 37.69746243 32.82703096 H 21.44478110 38.14457625 31.91337868 C 20.11948384 36.69896420 32.99147703 C 20.04335952 36.44708241 34.41308977 C 19.24252814 35.60590921 35.21210567 C 19.37624322 36.05236097 31.91174169 H 22.31191066 38.74259470 34.19018168 NAME = C15H14ClNO:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H14ClNO/c1-10-4-3-5-14(11(10)2)17-15(18)12-6-8-13(16)9-7-12/h3-9H,1-2H3,(H,17,18) # SMILES : Clc1ccc(cc1)C(=O)Nc1cccc(c1C)C # Smarts: Unknown # Reference code: SAGYUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.02924349 38.02261855 34.03466792 O 17.00556942 35.17457715 33.96113529 C 16.51526690 35.14204125 35.08515373 C 15.44011179 36.09936974 35.51070961 C 14.65648385 36.67931219 34.50419341 C 13.64384536 37.57976210 34.81620714 C 13.42186899 37.91819538 36.15320224 C 14.20193770 37.37110963 37.17238842 H 14.02956732 37.66370235 38.20637777 C 15.20608293 36.46202182 36.84471396 H 15.83352975 36.06787897 37.64493386 C 17.84757398 33.19151846 35.85938641 C 17.41165619 31.87666641 36.06219054 H 16.36933162 31.69422179 36.32696307 N 16.90322626 34.23725151 36.05717953 H 16.25163421 34.10213500 36.82301693 Cl 12.16231427 39.04869254 36.55373271 H 21.55136856 33.20731096 33.96263046 C 19.18294989 33.47255773 35.51048672 C 20.06186180 32.38428700 35.30739431 C 19.60800035 31.07623185 35.50564017 H 20.29984447 30.24705490 35.35180946 C 18.29549252 30.81776708 35.89685282 H 17.95769515 29.79347913 36.05155191 C 19.67149054 34.88683171 35.37963376 H 20.71466819 34.98055844 35.70478177 H 19.60648414 35.23566034 34.33858002 H 19.06457213 35.57327136 35.98171479 C 21.49014999 32.61605025 34.88755474 H 22.00286972 31.66279777 34.71334365 H 22.05976466 33.16430476 35.65321304 NAME = C8H5Cl4NO:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H5Cl4NO/c9-5-2-1-4(3-6(5)10)13-8(14)7(11)12/h1-3,7H,(H,13,14) # SMILES : O=C(C(Cl)Cl)Nc1ccc(c(c1)Cl)Cl # Smarts: Unknown # Reference code: CIKTAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 119, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 16.82631841 19.76092839 18.33006336 H 21.57788596 18.14613648 16.91035569 H 17.21712774 18.34489493 16.49378129 H 19.32599002 18.19345468 17.10547551 C 20.43024349 16.97380887 18.33092218 C 21.61086143 17.41927301 17.72197770 C 22.85056002 16.94470639 18.14175539 C 22.92501043 16.00980608 19.18583111 C 21.74324834 15.57169451 19.78641211 H 21.80605416 14.84681912 20.59597086 C 20.49983155 16.03858206 19.37442190 H 19.59057145 15.68813100 19.85159453 C 17.94295135 17.28028583 18.29529971 C 16.91316463 18.15112870 17.52795664 N 19.22152470 17.50155298 17.84096943 O 17.62615125 16.51728365 19.18762987 Cl 24.27523480 17.52948495 17.35473365 Cl 24.44358346 15.39533760 19.73698276 NAME = C10H8F3NO3S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H8F3NO3S/c11-10(12,13)18(16)14-8(6-17-9(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-,18-/m0/s1 # SMILES : O=C1OC[C@H](N1[S@@](=O)C(F)(F)F)c1ccccc1 # Smarts: Unknown # Reference code: TAJGUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 136, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.39753302 16.10402775 15.33438093 C 10.89109333 15.50498665 16.75579787 H 10.49190723 14.71563898 16.11706028 O 7.24452896 15.36700511 19.85661583 C 8.06891809 14.54952926 20.56596560 O 7.81554848 14.10699491 21.65556525 N 9.24980354 14.32963517 19.81629131 C 9.14562886 14.88960218 18.45422743 H 9.00471598 14.06314724 17.74130883 C 7.84257775 15.72547029 18.59510618 H 7.12107055 15.51017562 17.79882394 S 9.98492318 12.78857773 20.10383492 O 9.99240294 12.02958603 18.83505344 C 11.80080749 13.42508350 20.29531664 F 12.37267010 13.72849759 19.12615912 F 12.47785879 12.39883427 20.85403814 F 11.85964251 14.48095963 21.12279412 C 10.33131081 15.71680895 18.01840140 C 12.49453929 17.26915701 17.14930957 H 13.33938788 17.87034904 16.81425900 H 8.06166035 16.80049801 18.61090261 C 10.86432955 16.71272271 18.84656054 H 10.44933231 16.87204749 19.84283948 C 11.94284536 17.48157697 18.41548413 H 12.35808639 18.24677754 19.07093180 NAME = C15H18O3(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m1/s1 # SMILES : C[C@@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C # Smarts: Unknown # Reference code: SAJPEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.88089274 21.66817196 27.59954332 C 31.56485718 22.29036754 30.55842779 C 28.58388229 23.16740850 30.48835970 C 28.88387294 22.05150558 29.47470312 C 30.04631387 22.27915083 28.49950754 C 31.44344590 21.93752153 29.05719062 H 30.89950013 21.56201167 31.06252155 H 29.59210661 23.00809541 32.43435019 H 27.75556137 22.78763068 31.11514519 H 27.95851627 21.90584999 28.89622699 H 29.02526504 21.10143994 30.01487573 H 31.53432443 20.83590412 29.03271198 H 27.30177448 24.02843705 28.01592371 C 31.13485653 23.68891581 31.09194703 C 29.65080424 23.63622713 31.53394344 C 31.44687368 24.88924590 30.17469313 C 28.09632813 24.47983885 29.93923992 C 28.38151944 25.51370860 30.98017316 C 27.50285287 24.77806833 28.78100037 O 29.18569996 24.94871776 31.94027073 O 28.00112486 26.65706976 31.04977490 H 31.25039251 25.81799861 30.72329074 H 30.84154448 24.89690253 29.26141512 H 27.20010656 25.80592316 28.58092845 C 32.55114116 22.48429985 28.14864540 H 32.46692174 22.04244295 27.14594247 C 32.91594584 22.05425455 31.17910698 C 33.20205320 22.92284887 32.16161835 H 33.54610401 21.21537698 30.87878422 H 34.07721340 22.92541725 32.80746645 H 33.55243712 22.24269691 28.53000906 H 32.49384685 23.57273690 28.03138966 C 32.09000453 23.88213537 32.31924396 O 31.94431456 24.68758718 33.21961269 H 32.50496764 24.89088588 29.88668047 NAME = C11H17ClO2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H17ClO2/c1-11(10(13)14-2)6-7-3-4-9(12)8(11)5-7/h7-9H,3-6H2,1-2H3/t7-,8-,9-,11+/m0/s1 # SMILES : COC(=O)[C@]1(C)C[C@@H]2C[C@H]1[C@@H](Cl)CC2 # Smarts: Unknown # Reference code: SAKDOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.63147213 37.10229006 31.60593025 O 31.87759467 35.57685050 30.49896332 C 34.91841842 38.18636189 29.45701292 C 35.23741149 39.52913330 30.12276405 C 34.11667693 40.57171997 29.99135925 C 32.72896632 39.93442598 30.18542688 C 32.64315648 39.09214526 31.48485824 C 32.97678734 37.62453981 31.07240691 C 33.44597859 37.75790759 29.57844842 C 32.52457989 38.88130348 29.08310967 C 33.95870550 36.91953327 32.02817962 C 31.68561991 36.78224522 31.09592901 C 30.73686385 34.69610591 30.51298204 H 35.58096942 37.40477980 29.84553509 H 31.95856092 40.71686165 30.16345523 H 33.31622380 36.81227249 29.04139237 H 31.48186887 38.53234980 29.05182412 H 32.78720224 39.24233176 28.08104204 H 34.23322661 35.92274476 31.66090037 H 30.43655687 34.46919360 31.54343086 H 31.06357500 33.78865023 29.99772491 H 29.88927706 35.15400401 29.98836071 H 31.63590783 39.12644589 31.91521104 H 33.33722827 39.45172603 32.25682948 H 33.50163994 36.80047655 33.02021271 H 34.87643120 37.50504700 32.16352874 H 34.28187176 41.37118912 30.72928675 H 34.15582048 41.04643511 28.99912114 H 36.18818638 39.91550205 29.73420287 H 35.41365065 39.32322348 31.19054658 NAME = C16H18N2S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H18N2S/c1-17(2)11-7-5-9-13-15(11)16-12(18(3)4)8-6-10-14(16)19-13/h5-10H,1-4H3 # SMILES : CN(c1cccc2c1c1c(s2)cccc1N(C)C)C # Smarts: Unknown # Reference code: SAKJOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.96966894 21.79468396 23.49308960 H 15.48563929 20.81583865 23.70933735 H 15.39707401 22.59645765 23.67922153 H 19.20341387 23.79050569 24.21707945 H 18.15566922 24.35801356 22.89708414 C 15.15005435 22.24672460 26.24305097 C 14.66052189 21.46505226 27.30524543 C 13.50548449 21.81231662 28.00962112 C 12.75850387 22.92486712 27.64079959 C 13.26400694 23.73349349 26.62207682 C 14.51348488 23.50563240 25.98263099 N 16.21014757 21.79465091 25.45202517 N 17.30234746 24.37189795 24.81447045 C 17.02724438 20.70309191 25.93880095 C 17.66631831 24.34530981 26.22493223 H 15.15138255 20.52454455 27.54427178 H 13.15570861 21.16445706 28.81334640 H 11.81215185 23.15962826 28.12505823 H 17.94188900 20.65643269 25.33174215 H 17.31772658 20.87935958 26.98186459 H 16.53476225 19.71077979 25.87406691 H 18.35830096 23.51388184 26.41543633 H 16.78150685 24.20282512 26.85080144 C 13.75481074 26.55033137 24.00799394 C 14.90878514 26.76389327 23.26332477 C 16.06404087 26.01907048 23.51132502 C 16.09707684 24.99070618 24.47060698 C 18.44475693 24.53557703 23.94031740 H 12.87464264 27.17902224 23.88446812 H 14.93795632 27.56298214 22.52261484 H 16.98029222 26.29417050 22.99415245 H 18.92130096 25.53547795 24.00757244 S 12.43219401 25.12770417 25.98767024 C 13.76340269 25.49895921 24.92544974 C 14.86399619 24.61579427 25.10052828 H 18.15818757 25.28983661 26.53052632 NAME = C8H9NO3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H9NO3/c1-9(12)5-6-2-3-7(10)4-8(6)11/h2-5,10-11H,1H3 # SMILES : CN([CH]c1ccc(cc1O)O)[O] # Smarts: Unknown # Reference code: TAJZUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.01504864 17.57569512 22.76106290 H 8.30659058 15.50813057 24.15937482 H 9.26268408 17.84184104 21.31064494 H 11.32837645 15.29541491 22.92680558 H 13.16392241 15.41840210 21.66212025 H 9.99790293 15.06835120 24.58471170 O 13.48720286 17.71666138 17.74484170 C 13.43132132 16.44842762 19.81180816 C 11.57063795 17.84067238 19.10658766 C 12.84476423 17.33175060 18.88721815 C 10.83372888 17.49057171 20.24711040 H 14.42830511 16.04145021 19.63845416 H 11.11659258 18.51098220 18.37954483 H 14.35809837 17.28896721 17.71800488 C 11.42109734 16.60844686 21.21699295 N 9.76286310 16.55532273 23.08986481 C 12.71514004 16.10442159 20.94198951 C 10.82431673 16.12557853 22.43556114 C 9.32222904 15.88750931 24.32158818 H 9.29696355 16.63816855 25.11983352 NAME = C10H16O4(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H16O4/c1-7-2-3-8(11)4-5-9(12)6-10(13)14-7/h4-5,7-9,11-12H,2-3,6H2,1H3/b5-4+/t7-,8-,9-/m1/s1 # SMILES : C[C@@H]1CC[C@@H](O)/C=C/[C@H](CC(=O)O1)O # Smarts: Unknown # Reference code: SAMDUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.23664630 28.18514698 29.31442209 C 26.65790330 28.73025396 27.91925776 C 26.74393105 30.23223858 27.94944063 O 28.08622281 28.29607568 30.88991580 O 27.88723505 28.09136722 27.58422831 O 26.57213736 29.99761318 30.77928307 H 26.36246270 27.09654999 29.30955889 H 25.18118266 28.43297354 29.48376831 H 28.23327351 28.52460674 26.78748218 H 25.86630759 28.42139811 27.20937181 H 28.83438244 30.39409955 28.17520262 H 28.42184783 30.44606252 31.59234931 H 26.86986445 29.73414403 33.39920166 C 27.87440827 30.91752959 28.13414457 C 27.91519913 32.37407405 28.46006917 C 28.35531560 32.62530978 29.92120208 C 27.36265296 32.27415560 31.04834878 C 27.40052081 30.85199631 31.62386121 C 26.86369562 30.77296851 33.04731716 O 28.84464334 32.98957197 27.54957982 H 25.78564162 30.76046869 27.95010697 H 29.00139861 33.89796636 27.85345166 H 26.90539617 32.80644815 28.31871208 H 28.56572400 33.70652421 29.99420236 H 27.57262344 32.95236430 31.88881203 H 26.32945104 32.49784843 30.73729530 H 25.83453283 31.15469582 33.10072678 H 27.48911914 31.36702702 33.72708525 H 29.31877053 32.11856835 30.08936498 NAME = C14H10O6:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H10O6/c15-8-3-1-2-6-12(8)9(16)4-7(13(6)19)14-10(17)5-11(18)20-14/h1-4,10,14-15,17H,5H2/t10-,14-/m1/s1 # SMILES : O=C1C[C@H]([C@H](O1)C1=CC(=O)c2c(C1=O)cccc2O)O # Smarts: Unknown # Reference code: SANVUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 76.48626280 67.35519361 66.61195262 C 76.92604549 66.98610469 65.35985613 O 76.16379693 66.74799325 64.46200959 C 77.59943183 67.55854574 67.50747712 H 77.74131354 66.64325621 68.10513653 C 76.29715324 69.55815414 68.27313611 H 75.59105299 69.44598500 67.45072574 C 76.07246798 70.68532060 69.18304960 O 75.10402544 71.45908689 68.99064721 C 76.99599659 70.88123749 70.29242921 C 76.80424310 71.96895604 71.18235563 O 75.79104908 72.82414505 71.02853102 H 75.29181288 72.49731211 70.20782087 C 77.70281494 72.15118296 72.25335333 H 77.54146313 72.99172864 72.92695434 C 78.08135049 69.99772130 70.49283158 O 79.20118264 68.04089714 69.71377649 C 78.44582259 66.92743326 65.37577739 H 78.74391390 65.87263785 65.48117870 H 78.86026438 67.30071503 64.43299199 C 78.84653163 67.74561513 66.60206107 H 79.74064738 67.36889752 67.11815990 C 78.28574059 68.85329134 69.56727465 C 78.75995405 71.27112449 72.42887416 H 79.44784370 71.42284083 73.26064686 C 78.95780739 70.19133526 71.55563756 H 79.78523118 69.49683268 71.68983053 O 78.96886543 69.13847172 66.31442371 H 79.76062985 69.26731823 65.77039745 NAME = C14H17NO2S2Se:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H17NO2S2Se/c1-14(2,3)8-6-9(12(16)15-4-5-18)11-10(7-8)13(17)19-20-11/h6-7,18H,4-5H2,1-3H3,(H,15,16) # SMILES : SCCNC(=O)c1cc(cc2c1[se]sc2=O)C(C)(C)C # Smarts: Unknown # Reference code: SANWOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Se 25.64592001 30.70987150 32.81482066 H 24.39862344 27.89074342 26.93317794 O 25.95753894 30.05715169 30.47083106 N 27.10774968 30.80352319 28.66331561 H 27.69815595 31.52610442 28.27224192 C 26.83746733 32.01092217 32.14526316 C 27.29648458 33.01791993 33.00411584 C 28.16593819 32.97263409 30.36829246 H 28.51336865 32.95509723 29.33601690 C 27.27323863 31.98591735 30.80789197 C 26.73892191 30.89327821 29.96764460 C 26.60222947 29.75943788 27.78223540 H 27.34477294 29.57729409 26.99511231 H 26.50511948 28.84072722 28.37451036 C 25.24746563 30.11677859 27.15802997 H 24.49950296 30.30341560 27.93767179 H 25.33104356 31.02771338 26.54948962 S 25.71404646 31.74371709 34.83993403 C 26.84815734 33.06552037 34.41569292 C 28.18371752 33.98615253 32.53111157 H 28.50498700 34.74292025 33.24803835 C 28.64097265 33.98798486 31.20742995 C 28.97361225 36.45817295 30.91873503 H 28.04924580 36.54168674 30.33115491 H 28.72162078 36.65493560 31.96852886 H 29.66244929 37.24785780 30.58724304 O 27.19065196 33.90072324 35.23625154 C 29.62271722 35.06841167 30.73319216 C 30.91365656 34.98069000 31.57790609 H 30.71420685 35.13614518 32.64581544 H 31.38995471 33.99716398 31.46599277 H 31.63248573 35.74774000 31.25709228 C 30.00163287 34.90536349 29.25186363 H 29.12742678 34.98703382 28.59000881 H 30.70226923 35.69990543 28.96294831 H 30.50074124 33.94556472 29.05557715 NAME = C14H15NO2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H15NO2S/c1-11-13-8-5-9-14(13)15(18(11,16)17)10-12-6-3-2-4-7-12/h2-8,13-14H,1,9-10H2/t13-,14-/m1/s1 # SMILES : C=C1[C@H]2C=CC[C@H]2N(S1(=O)=O)Cc1ccccc1 # Smarts: Unknown # Reference code: SAPLEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.31526267 43.51287909 43.95420940 C 27.69733439 46.59711263 44.63891532 H 27.07116739 45.73295841 44.86112275 H 27.24946246 47.58582922 44.73300983 C 33.30061591 46.34439709 38.76029913 H 34.18784196 45.80327615 38.43133357 C 32.30618257 46.68266813 37.84305685 H 32.41311904 46.40832403 36.79368181 C 31.17231865 47.37830354 38.27405161 H 30.39467066 47.64913420 37.55977855 C 31.03382129 47.72881548 39.61526817 H 30.14393519 48.25956524 39.95671218 N 30.71992183 47.03967402 42.60965303 S 30.00088023 47.85502519 43.90484971 O 30.92800296 48.04452858 45.01408415 O 29.29113959 49.01273480 43.39787449 C 28.96276243 46.45373989 44.25662694 C 29.81209770 45.23359089 44.01229565 H 30.31501597 44.97593087 44.95917743 C 29.09990778 44.04655110 43.42020631 C 29.54258567 43.75045923 42.19550337 C 30.62039366 44.67979935 41.71561326 H 30.29053134 45.25844572 40.84078717 H 31.53025341 44.14566167 41.40464446 C 30.89033213 45.61488991 42.92813323 H 31.90181119 45.43919345 43.33250627 C 31.85781571 47.74552284 42.00181899 H 32.78933573 47.53130301 42.55535353 H 31.65684526 48.82267049 42.10141282 C 32.02674031 47.38852410 40.54353988 C 33.15866125 46.69695857 40.10471908 H 33.93476321 46.42819491 40.82365169 NAME = C9H8O2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ # SMILES : OC(=O)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: CINMAC03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.69235107 32.30048098 26.49810343 C 28.08593627 31.78609804 25.35456260 C 28.68073818 31.97507012 24.10660280 C 29.88489289 32.68167924 24.01215245 C 30.49016114 33.19488118 25.15308216 H 29.91949098 33.31022558 28.56515225 H 28.22740012 32.15322961 27.47401297 H 27.14804461 31.23727259 25.43692033 H 28.21040436 31.57483313 23.20869718 H 30.35225722 32.83149126 23.03901242 O 31.37664614 34.38933461 30.15426470 O 33.19526302 35.34027991 29.19470628 C 32.15834486 34.70856959 29.07467093 C 31.63359804 34.22502915 27.79257995 C 30.48699271 33.52569942 27.65660507 H 32.26542992 34.48632148 26.94456572 H 31.42752368 33.74235544 25.05875040 H 31.84208313 34.76877814 30.92315791 NAME = C14H21N3O:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H21N3O/c1-16-10-3-2-4-11(16)13-12(10)14(13,9-15)17-5-7-18-8-6-17/h10-13H,2-8H2,1H3/t10-,11+,12-,13+,14- # SMILES : N#C[C@]1(N2CCOCC2)[C@@H]2[C@H]1[C@@H]1N([C@H]2CCC1)C # Smarts: Unknown # Reference code: SAQROR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.95594609 34.84106692 30.68806195 O 13.20427827 33.29273846 32.93784755 C 12.70693087 35.11624843 31.39226249 C 13.10341318 34.84366063 28.41974184 C 14.33064282 33.43267106 30.77595084 C 14.04695303 35.40742313 29.38152432 C 14.42622558 33.04047343 32.24594764 C 12.85298305 34.67228881 32.84321311 H 17.15133757 35.25334222 29.88966683 H 11.84138040 34.59440394 30.93098347 H 15.25084852 33.60467286 32.72342097 H 15.30802513 33.29555526 30.29162012 H 13.59987419 32.77129641 30.26327882 H 15.51040901 35.53249867 27.68849223 H 14.62159189 31.96553365 32.34948369 H 13.62538698 35.29090438 33.34023948 H 11.90342290 34.78516078 33.38172456 N 16.00906772 36.81779741 30.73224027 C 15.36143108 35.83492104 28.72348878 C 16.59245840 36.14708807 29.56917767 C 16.72450250 38.38691945 28.34832213 C 15.75239821 38.91422485 29.42992210 C 15.03698889 37.74849955 30.15628371 C 14.34221808 36.88435079 29.10813156 C 17.49898271 37.11622831 28.77074693 C 16.88690906 37.28749991 31.77636641 H 16.27900754 37.66919089 32.60933411 H 13.71851317 37.37763166 28.36480940 H 16.29847019 39.50113265 30.18384428 H 17.43639853 39.17877266 28.07470705 H 18.35615569 37.38283334 29.40732540 H 12.50943583 36.19701894 31.35360292 H 17.60474659 38.08746231 31.49615338 H 17.47336294 36.43944313 32.15836416 H 14.36263005 38.12442252 30.94227054 H 17.91918998 36.61879227 27.88362175 H 16.15591569 38.17049801 27.43212864 H 15.02167875 39.60126970 28.97712209 NAME = C14H14O3(3):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H14O3/c1-9(15)14-12-8-11(16-2)6-4-10(12)5-7-13(14)17-3/h4-8H,1-3H3 # SMILES : COc1ccc2c(c1)c(C(=O)C)c(cc2)OC # Smarts: Unknown # Reference code: SATPAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.06646556 38.64834790 30.32699085 C 30.67654665 37.56430881 28.28992999 H 30.15899448 37.24434542 27.38042797 C 29.02029757 39.23229440 31.08954974 C 29.30046372 39.78114344 32.31341977 H 28.01307674 39.23393850 30.67547687 H 28.50315595 40.23458055 32.90415242 H 34.07969918 36.43846690 32.47060870 H 32.16660359 38.20162882 30.20681277 H 31.45905932 38.29429722 28.03166918 H 31.14137993 36.69091064 28.77397927 O 34.54069512 39.71776076 34.29628658 O 34.38867541 38.80870585 30.72120233 C 30.61966280 39.77652612 32.84157036 C 30.91771882 40.34614496 34.09691126 C 32.19903430 40.34005886 34.60581187 C 33.23980573 39.73280948 33.86724389 C 32.99447996 39.14590462 32.62377774 C 31.67617559 39.18009915 32.07380756 C 31.36354873 38.61943100 30.80556989 C 34.85004159 40.29216596 35.56231037 C 34.10753428 38.47379489 31.86340346 C 34.78040809 37.28787216 32.52024007 H 30.11250257 40.80867660 34.66970489 H 32.40021621 40.80578522 35.56738843 H 34.31257419 39.78936350 36.38160639 H 34.62651006 41.37000356 35.58313774 H 35.92680953 40.14690813 35.69451885 H 34.99670154 37.47031758 33.57818309 H 35.69318990 37.02641757 31.97468484 NAME = C12H10N2O4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H10N2O4/c1-17-11(15)8-5-3-7-4-6-9(12(16)18-2)14-10(7)13-8/h3-6H,1-2H3 # SMILES : COC(=O)c1ccc2c(n1)nc(cc2)C(=O)OC # Smarts: Unknown # Reference code: TALGOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 64.03384471 103.06903701 94.29091654 H 65.06563079 102.48512099 92.93379031 H 65.71003289 103.66505900 94.13378391 O 65.52602179 101.66300358 94.72627374 C 66.09053414 100.62345100 96.78648068 C 65.58710733 101.84486118 96.05608625 O 65.27565598 102.87466980 96.62883754 C 68.05545811 94.13202509 93.65403977 H 69.11321612 93.85924091 93.75664380 H 67.83654255 94.45524581 92.63311726 H 67.43654778 93.26887356 93.92921447 O 67.74165985 95.26624869 94.48621684 C 67.60031094 96.29435428 96.62306525 C 67.78113551 96.18965318 98.02888728 H 68.15366185 95.25479372 98.44221386 C 66.19767266 100.72207161 98.20027425 H 65.91675823 101.65499954 98.68432174 C 67.47702576 97.27626246 98.81107275 H 67.59880839 97.24435473 99.89510024 C 66.65319069 99.63232527 98.90025482 H 66.75315114 99.65965403 99.98663573 C 66.99745959 98.45569117 98.19392454 C 66.85139623 98.45874088 96.76475566 C 67.94537357 95.07647591 95.80062361 N 67.15631879 97.37425373 96.00525217 N 66.39974839 99.54629308 96.08709769 O 68.36191542 94.04290978 96.29437303 NAME = C18H12ClNO3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H12ClNO3/c1-11(21)20(12-7-3-2-4-8-12)16-15(19)17(22)13-9-5-6-10-14(13)18(16)23/h2-10H,1H3 # SMILES : CC(=O)N(C1=C(Cl)C(=O)c2c(C1=O)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: SAWBIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.60556103 24.20639681 30.69500178 C 26.77723342 24.93637230 29.03360763 C 27.93561246 25.61470703 28.64993251 H 28.14704358 25.78317001 27.59429458 O 30.93558681 26.01131105 33.68222075 N 29.50137343 26.31916335 31.95222262 C 28.57140467 25.85016327 30.96932061 C 27.40073510 25.18983907 31.35711431 H 27.18244560 25.06503640 32.41675361 C 26.51507645 24.72239259 30.38844710 C 28.83714864 26.06637214 29.61242472 H 29.75874095 26.56743646 29.31925452 C 30.22316131 25.49598996 32.83121616 C 30.08010385 24.00252545 32.67110291 H 29.19965655 23.63778375 33.21716172 H 29.97646827 23.70025302 31.62299824 H 30.96806837 23.54194755 33.11378683 Cl 27.43224357 28.49997724 32.52796086 O 28.77393169 31.06621142 32.26796352 O 32.00239040 26.99932676 31.00677015 C 29.08775182 28.71907491 32.13615620 C 29.55458747 30.13784735 32.10096629 C 31.01556061 30.35539121 31.91675017 C 31.52626072 31.65512365 32.00126367 H 30.83421910 32.47391198 32.19349465 C 32.89237463 31.87653091 31.84576390 H 33.28959865 32.88853092 31.92137078 C 33.75523375 30.80441572 31.59235283 H 34.82372021 30.98208457 31.47245915 C 33.25101831 29.51034170 31.48872133 H 33.90030423 28.66110329 31.28021868 C 31.88199516 29.28039860 31.65585525 C 31.34694552 27.90554008 31.50849255 C 29.92282423 27.66705825 31.91907804 NAME = C16H12Br4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12Br4/c17-13-5-9-1-3-11-15(19)7-10(8-16(11)20)2-4-12(13)14(18)6-9/h5-8H,1-4H2 # SMILES : Brc1cc2CCc3c(cc(CCc1c(c2)Br)cc3Br)Br # Smarts: Unknown # Reference code: SAWDIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.24615103 37.37586364 27.49918438 H 21.52444689 37.25653294 26.45379983 C 21.44245264 36.31897585 28.38287683 Br 20.12946481 37.86904830 32.00042865 C 20.61712751 37.61556444 30.16668190 C 21.29904734 36.44798882 29.77682449 C 22.04876426 35.58157471 30.75352797 H 22.12119121 34.56127969 30.36336599 H 21.50357712 35.53606117 31.70175350 C 20.87462459 38.63165594 27.99322889 C 21.21853647 39.89145485 27.23723057 H 21.13465007 39.71953471 26.15677730 H 20.51668446 40.69316542 27.49921097 C 20.40754840 38.69291658 29.31122406 H 20.01604852 39.62552086 29.71306951 C 24.34565160 37.30948342 28.97957594 H 24.73715148 36.37687914 28.57773049 C 23.87857541 37.37074406 30.29757112 C 23.53466353 36.11094515 31.05356943 H 23.61854993 36.28286529 32.13402270 H 24.23651554 35.30923458 30.79158903 Br 24.62373519 38.13335170 26.29037135 C 24.13607248 38.38683556 28.12411810 C 23.45415266 39.55441118 28.51397552 C 22.70443574 40.42082529 27.53727204 H 22.63200878 41.44112031 27.92743401 H 23.24962288 40.46633884 26.58904650 Br 22.60785350 41.30249021 30.64921307 C 23.50704897 38.62653636 30.79161562 H 23.22875311 38.74586706 31.83700017 C 23.31074736 39.68342415 29.90792318 NAME = C15H12N2O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H12N2O4/c1-21-15(18)14(11-5-3-2-4-6-11)16-12-7-9-13(10-8-12)17(19)20/h2-10H,1H3/b16-14- # SMILES : COC(=O)/C(=N\c1ccc(cc1)N(=O)=O)/c1ccccc1 # Smarts: Unknown # Reference code: SAWFUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.75597137 27.94906858 31.43536648 C 38.99507325 29.81894719 27.93821727 H 38.55361583 29.05748414 27.29923091 O 36.38679046 32.25576093 27.77377612 N 36.97592385 31.19228508 27.55429647 C 38.29768589 31.00371854 28.17009925 C 38.82982754 32.01798952 28.96991163 H 38.25820010 32.93072908 29.12087271 O 40.41035956 29.11363214 31.96951205 O 41.37974870 27.38534008 30.84967268 N 42.05130771 30.51406375 29.92124485 C 44.10435433 28.47931557 32.18806772 H 43.35982087 27.75925169 32.52555418 C 46.37522217 29.30325158 32.23541038 H 47.39462736 29.23922760 32.61569501 C 46.03568079 30.29146151 31.30444973 H 46.79058954 30.99787202 30.95987384 C 44.73752528 30.37616387 30.81750642 C 43.75566758 29.46867817 31.25404376 C 42.37882890 29.58383965 30.74653625 C 41.35482162 28.54856829 31.19536310 C 39.30869501 28.24755504 32.33431396 H 39.67661575 27.35304059 32.85019873 C 40.23724352 29.63450536 28.53105233 H 40.79937761 28.71986130 28.34932161 C 45.40744928 28.39976868 32.67534464 H 45.66788052 27.62708426 33.39794425 H 38.67788351 28.84754132 32.99417781 H 44.45597166 31.14205927 30.09637553 C 40.78662509 30.63749553 29.35656415 C 40.07711981 31.84008573 29.54662508 H 40.51920804 32.61807604 30.16668932 NAME = C10H15NO:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 # SMILES : CN(CCc1ccc(cc1)O)C # Smarts: Unknown # Reference code: TALJIZ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.93512465 32.30364987 33.65200068 C 32.46271713 33.06814024 35.07891600 C 32.11149929 32.36462713 36.24018339 C 30.78428162 32.08468793 36.55396590 C 29.76626375 32.50834965 35.69455703 C 30.09144704 33.21099362 34.53042717 C 31.42680283 33.48325932 34.23354888 C 33.90743457 33.32292036 34.72874127 C 34.49904853 32.17942516 33.88847512 C 36.27087367 33.42190758 32.78215099 H 27.87780368 32.56471567 35.36613618 H 29.30035639 33.55006454 33.85758720 H 31.66549406 34.03603096 33.32314463 H 34.51167741 33.42714411 35.64185866 H 33.98596709 34.27440698 34.18310807 H 33.92911166 32.09702030 32.93314800 H 34.33382742 31.23487068 34.42811512 H 35.94673803 34.37022375 33.22743086 H 35.80855232 33.33865575 31.77211073 H 36.28032786 30.24110029 33.83647726 H 36.08128766 30.77587475 32.14095990 H 32.89748858 32.03122396 36.92039257 H 30.52089358 31.54378693 37.46207151 C 36.49057437 31.06057929 33.13653355 H 37.35998735 33.47060691 32.65294546 H 37.58041404 31.15491193 33.03761988 NAME = C12H17NO2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H17NO2/c1-11(2)7-5-8(11)12-3-4-15-10(14)13(12)9(12)6-7/h7-9H,3-6H2,1-2H3/t7-,8-,9+,12-,13+/m1/s1 # SMILES : O=C1OCC[C@]23N1[C@H]2C[C@H]1C[C@@H]3C1(C)C # Smarts: Unknown # Reference code: SAXWOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.54726826 20.68281096 26.77699553 H 15.27828987 19.61769260 26.72063234 H 15.02106488 21.20075284 25.96643208 H 15.15489683 21.07190453 27.72791427 H 16.84909514 23.12823120 26.92166210 C 19.14956926 20.42652878 25.36307182 C 19.71797215 19.03106986 25.24372389 H 18.96061977 18.27460074 25.48785339 H 20.57298188 18.87539374 25.91830090 C 20.17590774 18.87770183 23.79531596 H 20.62523245 17.89733827 23.59612071 H 19.33153449 19.02199131 23.10143629 O 21.21600620 19.83397746 23.48477534 C 21.18336634 21.06851070 24.08272781 O 22.15456490 21.78934978 24.03425804 N 19.95821335 21.43561313 24.65082831 C 19.84076453 21.52606489 26.11759231 H 20.75672703 21.27805423 26.65967608 C 17.06881517 20.85544335 26.71869943 C 17.63532521 20.59839736 25.26744352 H 17.17457767 19.79935349 24.66693809 C 17.27958665 22.06891891 24.93806605 C 17.67920627 20.11090952 27.90574521 H 17.30822354 20.53401951 28.85079952 H 18.77397017 20.14597548 27.93737884 H 17.38401064 19.05122856 27.88741318 C 18.96469458 22.61021475 26.72929303 H 19.26299079 23.59658765 26.34351679 H 19.15093164 22.62710491 27.81349607 C 17.47473191 22.35647145 26.45113511 H 17.93631110 22.59096771 24.23464503 NAME = C11H9ClN2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H9ClN2/c12-9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h1-8H,(H,13,14) # SMILES : Clc1ccccc1Nc1ccccn1 # Smarts: Unknown # Reference code: TALYOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.26175851 29.45808403 31.35906207 C 18.82728079 30.09052459 33.38755214 H 18.06641325 29.33655860 33.58059522 N 20.08990384 31.98151618 34.19609545 C 20.72646952 32.03283025 33.01988931 C 20.45905165 31.13672053 31.96333125 H 21.00965767 31.20465959 31.02434154 C 19.17248258 31.01973589 34.36448932 N 21.69214540 33.02021909 32.85212630 H 21.87812741 33.28552893 31.89221189 C 22.02458854 33.98730493 33.82359507 C 22.66108727 33.64978775 35.03389296 C 22.15341174 36.33501599 34.46819766 H 21.95647907 37.38107297 34.23642393 C 21.78780175 35.34403870 33.56098824 H 21.28765597 35.60996029 32.62876302 Cl 23.09668560 32.00670029 35.37759425 H 18.68264115 31.00503333 35.34147758 C 22.99911294 34.63701438 35.95939214 H 23.48186870 34.34216766 36.88939960 C 22.74795067 35.97901470 35.67889563 H 23.02556829 36.74194786 36.40523254 NAME = C21H17N3O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H17N3O4/c1-28-20(26)14-8-6-13(7-9-14)11-24-12-15(16-4-2-3-5-18(16)24)10-17-19(25)23-21(27)22-17/h2-10,12H,11H2,1H3,(H2,22,23,25,27)/b17-10- # SMILES : COC(=O)c1ccc(cc1)Cn1cc(c2c1cccc2)/C=C/1\NC(=O)NC1=O # Smarts: Unknown # Reference code: MOKNEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.77173481 27.29430699 28.73640515 O 21.77966789 25.36236893 27.48747322 C 22.18167597 25.06093891 28.59602200 O 22.93617915 23.95812381 28.84424956 C 23.23483850 23.15380441 27.68681580 H 23.79461039 23.73728429 26.94543057 H 23.83910299 22.32201827 28.05880877 H 22.31100515 22.78441563 27.22471322 N 21.93265609 28.13429563 34.41292815 C 21.70983306 27.47842457 35.59966979 H 20.72530733 27.06620534 35.79523647 H 25.61637312 28.47221018 36.86503728 C 23.81399075 28.30835469 35.66198844 C 22.83550996 27.55293210 36.41726392 C 23.02867378 27.04851790 37.74610136 H 23.88775724 27.42430754 38.30448484 C 22.29292652 26.13728858 38.42891321 N 21.17065617 25.40874563 38.02767190 H 20.86621826 25.28231147 37.07051287 O 19.86330034 23.68459498 38.92151765 C 20.75739448 24.50543299 39.00444906 N 21.59401712 24.75390982 40.09695633 H 21.50725534 24.25434376 40.97389709 O 23.43433969 26.10642841 40.59900956 C 22.57147317 25.71868706 39.82999507 C 20.98905186 28.23670758 33.31757558 H 20.00513475 27.93497330 33.70621875 C 21.34262231 27.39677886 32.10434730 C 22.11686912 26.23740085 32.21655723 H 22.51313506 25.94083069 33.18766867 C 22.40047122 25.46562404 31.09294486 H 23.00659153 24.56710169 31.18676068 C 21.91110283 25.84327769 29.83537875 C 20.86270120 27.77642557 30.84457215 H 20.26877585 28.68657767 30.74294829 C 23.22198357 28.64538769 34.41652144 C 23.90343339 29.36198497 33.42874039 H 23.44643676 29.59163303 32.46703771 C 25.20473344 29.75980341 33.71699774 H 25.76837621 30.32077002 32.97234665 C 25.80971559 29.44389226 34.94910286 C 25.13023551 28.71866268 35.92116164 H 20.89569844 29.29292824 33.02185433 H 26.83193382 29.76995383 35.13824086 NAME = C16H14O2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H14O2/c17-15(18)14-11-16(14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)/t14-/m0/s1 # SMILES : OC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: SDPPCX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.41901163 24.75884506 29.67880803 C 21.76673393 24.58984002 30.00118960 C 16.20629132 24.87640576 29.12039177 O 16.15777673 23.50833059 29.08827928 H 17.77984227 24.61414653 30.60101173 H 19.79849306 23.88654790 29.46976128 H 22.19054423 23.58634083 30.04316016 H 15.37298276 23.28902799 28.54965002 C 18.24991547 26.63504905 27.77701640 C 18.46540057 25.67924967 26.77515547 C 18.36438194 26.02509342 25.42941212 C 18.05561580 27.33729924 25.06404517 C 17.84690140 28.29709634 26.05428798 C 17.94357081 27.94660717 27.40158976 H 18.52593077 25.26767264 24.66221180 H 17.97587372 27.60879476 24.01155906 H 17.60304234 29.32320434 25.77871673 H 17.77406738 28.69987628 28.17130846 C 17.37532084 25.34451165 29.90368394 C 18.41534644 26.25843990 29.22660053 C 17.47353261 26.80932181 30.25657537 C 19.85415881 26.03817285 29.62257513 C 22.56804959 25.69975645 30.26982983 C 22.01383581 26.98062539 30.21319252 C 20.66840694 27.14708653 29.88978512 O 15.38636378 25.57046509 28.55454334 H 17.87189203 27.05593031 31.23884341 H 16.64727355 27.42721710 29.90779685 H 23.61976355 25.56830821 30.52349777 H 22.63242862 27.85356036 30.42238129 H 20.23827951 28.14823841 29.83921208 NAME = C10H18N4O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H18N4O2/c15-9(7-3-1-5-11-7)13-14-10(16)8-4-2-6-12-8/h7-8,11-12H,1-6H2,(H,13,15)(H,14,16)/t7-,8-/m0/s1 # SMILES : O=C([C@@H]1CCCN1)NNC(=O)[C@@H]1CCCN1 # Smarts: Unknown # Reference code: SEBLIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.27776339 16.03054393 13.58104363 N 18.86056518 18.72812705 11.57163663 C 17.31065468 17.21194378 12.71340638 H 16.96444989 16.94510207 11.69824688 C 16.34186633 18.24844260 13.35965796 H 16.91829387 19.03930295 13.86052893 H 15.69807568 18.73244696 12.61457635 C 15.56111315 17.41662840 14.38658431 H 15.17145539 18.02426709 15.21241382 H 14.71441780 16.90432014 13.90746763 C 16.60121435 16.39416936 14.83902288 H 17.28636635 16.85346583 15.57759218 H 16.15233937 15.50345917 15.30038610 C 18.72101088 17.79292612 12.58932156 H 18.23522539 15.72245256 13.75836119 H 18.01896741 19.13585100 11.17368622 O 19.66089310 17.45405826 13.29325874 N 21.54223661 22.26945607 13.58104363 N 19.95943482 19.57187295 11.57163663 C 21.50934532 21.08805622 12.71340638 H 21.85555011 21.35489793 11.69824688 C 22.47813367 20.05155740 13.35965796 H 21.90170613 19.26069705 13.86052893 H 23.12192432 19.56755304 12.61457634 C 23.25888685 20.88337160 14.38658432 H 23.64854461 20.27573291 15.21241382 H 24.10558220 21.39567987 13.90746763 C 22.21878565 21.90583064 14.83902288 H 21.53363365 21.44653416 15.57759218 H 22.66766062 22.79654083 15.30038611 C 20.09898912 20.50707389 12.58932155 H 20.58477461 22.57754744 13.75836119 H 20.80103260 19.16414900 11.17368622 NAME = C15H15NO3(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H15NO3/c1-16-15(19-18-12-17-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 # SMILES : CN1OCOOC1(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: SEBYED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H -0.78902675 15.88637342 26.79299636 C -1.28079755 17.08875373 29.93125067 C -2.63614840 16.80212571 30.07581041 C -3.33706751 16.18024969 29.03976677 C -2.67085859 15.85017134 27.85986996 C -1.31241811 16.13759727 27.71338179 C -0.61026561 16.76205986 28.74709405 H -3.14781704 17.06517355 31.00171746 H -4.39765210 15.95543898 29.15298958 H 1.90588462 12.64250609 29.93461756 C 1.03986846 19.28068098 27.17041920 N 1.36282136 16.93793422 27.26593386 O 0.78803494 18.04518761 26.52144243 C 2.81010976 16.90210293 27.05193634 H 2.11990847 19.49793390 27.22910076 H 0.50494066 20.04220407 26.58744552 H 2.97455064 16.96731909 25.97125055 O 1.21175434 18.32331321 29.23940563 O 0.46814659 19.32492165 28.45573594 C 0.89448375 17.02330721 28.65809572 C 2.62264843 16.42220362 30.44381199 C 3.31485416 15.47100908 31.19604186 C 3.06693266 14.11101617 31.01364325 C 2.11159229 13.70294019 30.07983724 C 1.40713487 14.64867670 29.33851714 C 1.66449657 16.01490701 29.50918793 H 2.82804568 17.48109868 30.58385135 H 4.05452020 15.79914092 31.92633932 H 3.61144232 13.37072926 31.59961483 H 0.64984001 14.32903077 28.62401837 H -0.73530078 17.57767728 30.73758701 H 3.18281547 15.93434191 27.40366684 H 3.38128173 17.69739750 27.56065707 NAME = C14H12ClNO2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12ClNO2/c1-18-13-8-2-10(3-9-13)14(17)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H,16,17) # SMILES : COc1ccc(cc1)C(=O)Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: SECDEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.98786550 37.53607264 33.36982546 C 35.93610079 37.42316844 32.44997279 H 34.95774326 37.05979660 32.75580041 C 35.63815629 36.78130361 35.19319154 H 35.33287472 35.83789594 34.71413245 H 35.78922204 36.61102901 36.26332007 H 34.84986992 37.53727004 35.05218812 Cl 36.04889663 40.44508455 22.77345619 N 36.61237368 38.94424004 28.49419335 C 36.54319278 39.29372316 27.13817873 C 37.64344082 39.24874491 26.26567425 C 37.48270252 39.60245737 24.92757064 C 36.23648423 40.00310243 24.44880752 C 35.13530760 40.05424944 25.30404948 H 34.16365972 40.36805223 24.92753515 C 35.29388491 39.70063723 26.63873499 H 34.43072664 39.74058880 27.30615311 H 35.73973612 39.03489515 29.00208285 C 38.24873367 37.97606129 32.93234225 H 39.05595746 38.05033740 33.65989392 C 38.44837858 38.30049956 31.60208315 C 37.40005656 38.21580783 30.66895776 C 36.15180417 37.76516609 31.11456801 H 35.32469777 37.62624511 30.41599808 C 37.71167737 38.57562393 29.25051929 O 38.85904456 38.55410515 28.80961772 H 38.61343186 38.94362072 26.64531615 H 38.33614326 39.56713700 24.25276235 H 39.42564245 38.62779387 31.24989809 NAME = C9H10ClNO:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H10ClNO/c1-6-3-8(10)4-7(2)9(6)5-11-12/h3-5,12H,1-2H3/b11-5+ # SMILES : O[N][CH]c1c(C)cc(cc1C)Cl # Smarts: Unknown # Reference code: TANMAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.97626501 29.67261484 32.98257071 C 25.72272595 30.55946262 34.02946554 Cl 26.40108372 27.21485613 31.91704220 H 26.08947878 30.04639321 31.96626465 C 25.57555074 30.06549360 35.35664750 C 25.69050675 28.66726488 35.59695649 C 25.94473372 27.80972201 34.52369774 C 25.55132662 28.05395044 36.96138139 H 26.03373315 26.73883761 34.69984884 H 26.29138072 28.46108469 37.66335184 H 25.67632458 26.96604033 36.90355577 H 24.57192714 28.27727027 37.40537873 C 25.61556095 32.02759473 33.69324654 H 25.76419319 32.18054482 32.61832320 C 25.31079448 31.04812585 36.40144022 N 25.15527000 30.76974730 37.65202461 O 24.91497816 31.95162138 38.38179149 H 25.23859640 32.09945490 36.10246358 H 24.63021735 32.44110805 33.95173329 H 26.37026901 32.62952832 34.21925615 H 24.81745461 31.61556824 39.28747286 NAME = C13H15N3O7:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H15N3O7/c1-7(2)11(13(18)23-3)14-12(17)8-4-9(15(19)20)6-10(5-8)16(21)22/h4-7,11H,1-3H3,(H,14,17)/t11-/m1/s1 # SMILES : COC(=O)[C@@H](C(C)C)NC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: SECHIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.39911167 36.54137296 44.00681339 H 34.69221000 39.70416517 38.59313334 H 35.28328743 42.09251658 39.26229470 C 40.67410078 39.86289053 44.50808771 C 40.35873809 40.42208095 43.27605624 H 40.86856919 41.31525884 42.92152741 C 39.36490435 39.82845730 42.48977718 C 38.69116450 38.70042936 42.96767329 H 37.88601063 38.22263478 42.41319912 C 39.03151159 38.18233882 44.21449068 C 40.02491551 38.73956519 45.00866676 H 40.27904092 38.32170438 45.97875683 C 39.04864703 40.48633469 41.16933603 C 38.16844429 40.14455575 38.89876547 H 38.80603932 41.02275685 38.71659278 C 38.59209942 39.01653629 37.96436827 C 35.71982139 39.38575429 38.81121056 H 35.73280035 39.00541258 39.84279596 H 35.95591361 38.54732967 38.14116169 C 36.29380623 41.74943595 39.52160594 H 36.98639524 42.59190032 39.40261584 H 36.28636682 41.47423824 40.58544369 C 38.94111008 38.40797454 35.71018927 H 38.89776131 38.91063298 34.74093108 H 38.22134422 37.58178117 35.75189975 H 39.94838689 38.01981187 35.90148754 C 36.68762576 40.56079996 38.64072389 H 36.66200309 40.88600333 37.58895589 N 41.74408776 40.48940218 45.33395329 N 38.29770256 36.99069491 44.71871420 N 38.41791246 39.69176552 40.25573533 H 38.47056758 38.67979322 40.35603571 O 41.97638026 39.98232575 46.43040594 O 39.33590789 41.66431145 40.96883489 O 38.59939592 39.42350427 36.68177433 O 38.86112885 37.88765447 38.33111688 O 42.31875109 41.46767737 44.86104822 NAME = C10H8N4S2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H8N4S2/c1-16-10-12-9-11-8(15)6-4-2-3-5-7(6)14(9)13-10/h2-5H,1H3,(H,11,12,13,15) # SMILES : CSc1nn2c(n1)[nH]c(=S)c1c2cccc1 # Smarts: Unknown # Reference code: MEWKUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 122, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.99516372 43.82352773 37.79655723 C 35.84064123 42.29232237 36.52170711 H 35.10485110 42.43321431 35.73038196 S 40.91551883 37.44476080 35.80516162 N 39.02468037 39.36123933 36.24662001 N 40.57407488 39.07257149 37.92801385 C 40.10270619 38.70425270 36.68945660 C 39.90018156 37.38832249 34.30673839 H 40.34660711 36.60760896 33.68089971 H 39.92899110 38.34748805 33.77909577 H 38.86481251 37.12398006 34.54623347 N 39.66975948 40.77787862 39.39510722 N 38.78577424 40.22202032 37.28808234 C 38.72356594 41.75577745 39.64565954 C 37.73434767 41.94120239 38.57582145 C 36.71277214 42.89932293 38.69328711 H 36.68794376 43.49343226 39.60630159 C 36.83342714 41.33530642 36.36642784 H 36.90447640 40.71509029 35.47583153 C 37.77276574 41.16330168 37.38920295 C 39.71975925 40.02221903 38.26060884 S 38.78234954 42.60186191 41.07240352 H 40.37249164 40.61960436 40.11398845 NAME = C15H12ClNO:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-9,15H,10H2/t15-/m0/s1 # SMILES : Clc1ccc(cc1)C1=NO[C@@H](C1)c1ccccc1 # Smarts: Unknown # Reference code: SEDBIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.31789471 63.18649788 60.19601078 C 37.34818344 62.05082334 59.96956751 H 37.86589708 61.14121032 59.63459120 H 36.79213775 61.79777666 60.88329677 C 36.43077805 62.64045338 58.88268067 H 36.49156180 62.06851516 57.94637488 C 39.40086485 63.19237632 61.17513150 C 39.61133066 62.08695845 62.01670864 H 38.96372837 61.21356669 61.94617381 C 40.64228376 62.07971244 62.95460334 C 41.47771470 63.18981389 63.05649597 C 41.29145801 64.30377317 62.23075360 C 40.26198390 64.30089501 61.30051843 C 34.98811863 62.80278550 59.28600705 C 34.01186762 61.95751432 58.74925371 H 34.29690975 61.21054934 58.00609926 C 32.67963326 62.06446065 59.15262559 H 31.92824228 61.40035864 58.72549280 C 32.31119258 63.02774182 60.09182093 H 31.27095373 63.11803422 60.40408197 C 33.27957907 63.88382234 60.62316128 C 34.61012452 63.77272129 60.22434130 Cl 42.76854501 63.19283309 64.22331122 H 40.79757231 61.21929518 63.60269293 N 38.10099242 64.20003081 59.42195485 H 41.95362462 65.16282399 62.32283128 H 40.11023010 65.16334846 60.65355486 H 32.99467320 64.64579727 61.34867977 H 35.35956433 64.45370500 60.62861619 NAME = C15H20OPS:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H20OPS/c16-14-10-11-17(18,12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-3,6-7,13,15,17H,4-5,8-11H2/t13-,15-/m0/s1 # SMILES : O=C1CC[P@@]([C@@H]2[C@H]1CCCC2)([S])c1ccccc1 # Smarts: Unknown # Reference code: SEGGOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.77581775 40.59548192 26.69410746 C 12.31161769 39.47117592 25.81282870 H 10.71293010 40.39447150 26.87581594 H 11.85458139 41.53427116 26.12031077 C 14.35781726 37.03122760 25.24389269 C 15.26970597 37.14504356 26.46833231 H 13.36019495 36.68832516 25.55614020 H 14.74695903 36.26926893 24.55289255 H 15.29755346 36.19161036 27.01610755 H 16.30496472 37.34903158 26.14542786 S 14.62279511 42.77784704 26.71159387 C 13.79853537 39.52316339 25.43033022 C 14.22128966 38.36988568 24.50826542 C 14.81921701 38.26864042 27.41278130 C 14.74781308 39.60697367 26.66157058 H 15.18744346 38.64067787 24.05239249 H 13.49429156 38.27743021 23.69063693 H 13.90749214 40.48143442 24.88928093 H 15.75470558 39.84873915 26.28061639 P 14.30571752 41.09914840 27.67307566 C 12.53259031 40.77176672 28.02113140 C 15.20245497 40.96452361 29.26213776 C 14.79036637 40.11128340 30.29723808 C 15.52877983 40.03302675 31.47803996 C 16.68683748 40.79698358 31.63253707 C 17.10113734 41.64705504 30.60570878 C 16.36005009 41.73569298 29.42799042 H 12.43366659 39.86993484 28.64267855 H 12.13738856 41.62101448 28.59329544 H 13.83216177 38.01205893 27.83417649 H 15.51359904 38.34810709 28.25992549 H 13.89281705 39.50262588 30.19527549 H 15.19647481 39.37355550 32.27967430 H 17.26199961 40.73377223 32.55622389 H 18.00031631 42.25139048 30.72458289 H 16.65536391 42.41683494 28.62898111 NAME = C21H36N2O:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C21H36N2O/c1-13(2)22-19(23-14(3)4)16-11-15(20(5,6)7)12-17(18(16)24)21(8,9)10/h11-14,24H,1-10H3,(H,22,23) # SMILES : CC(N/C(=N\C(C)C)/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C # Smarts: Unknown # Reference code: CETDUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.52004634 21.14127399 20.18932734 H 13.05743752 20.33433505 19.60487171 H 14.47122337 20.75725719 20.58472894 C 12.26175169 20.31376647 22.16761894 H 11.54235695 20.52744129 22.96450492 H 13.18709057 19.93922503 22.62767065 H 11.85035339 19.51297682 21.53592627 C 16.19269380 25.48401822 20.81726632 H 15.43928987 26.28343063 20.81087659 H 15.88757699 24.73364170 20.07599808 C 11.25368625 22.06640588 20.63486233 H 11.45907860 22.94715223 20.01040671 H 13.74061246 21.96322749 19.49360600 C 14.27578400 24.73125167 23.76736434 H 14.66083163 25.55318138 24.36534498 C 14.97600246 24.28128476 22.65918162 C 16.32619626 24.87009569 22.22876501 C 16.80947202 25.96969568 23.18920558 H 16.11126828 26.81746392 23.22841810 C 14.39050758 23.23880868 21.91474017 H 14.93405089 22.86147414 21.05100373 C 13.14671416 22.67820153 22.19170386 C 12.55328049 21.56669655 21.30903100 H 10.49366979 22.33862864 21.37383317 C 12.43308631 23.19188043 23.31115259 O 11.19344303 22.75305234 23.57866939 H 10.86248382 23.37231092 24.34675230 C 13.03771641 24.17792254 24.13875961 C 12.35491110 24.62700269 25.36470766 N 11.06672158 24.42487336 25.45521567 C 10.30099149 24.75011194 26.64842985 H 10.93708512 24.66990414 27.55472110 C 9.16765842 23.73099732 26.79452659 H 9.56801448 22.71166834 26.86826224 H 8.50259270 23.77167828 25.92070509 H 8.57043559 23.93440685 27.69348508 C 9.75699288 26.18524392 26.56304111 H 9.11319373 26.28956234 25.67923600 H 10.56650328 26.92251849 26.47029248 H 9.16614669 26.43406119 27.45522273 N 13.11040335 25.27374008 26.33624462 H 12.53012566 25.66659435 27.07429973 C 14.35017730 24.68722985 26.89277753 H 14.82894276 24.13825683 26.07274165 C 15.28548922 25.80389440 27.35276397 H 14.82041804 26.40826283 28.14630733 H 15.53394818 26.47414995 26.52011463 H 16.21937173 25.38991386 27.75557414 C 14.02970944 23.69159685 28.01411083 H 13.35784341 22.90119208 27.65401048 H 13.54337118 24.19512902 28.86371384 H 14.94573376 23.21524107 28.38986201 H 17.15070295 25.91147863 20.48663961 H 16.94503933 25.58934126 24.21189033 H 17.77982850 26.35804243 22.85050014 C 17.39207179 23.75195553 22.20546993 H 17.12801374 22.94955306 21.50427944 H 17.50478859 23.30043613 23.20078746 H 18.36846952 24.15459108 21.89870201 NAME = C6H6ClN:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 # SMILES : Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: CLANIC04 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.60014199 12.96575000 17.58478988 C 20.04967105 11.75938636 18.05166059 C 20.04967105 14.17211364 18.05166059 N 21.62032850 12.96575000 16.63492406 H 20.45443070 10.80868802 17.70105377 H 22.18436262 13.80732395 16.59500272 H 22.18436262 12.12417605 16.59500272 C 18.98955190 11.75693744 18.95370409 C 18.98955190 14.17456256 18.95370409 C 18.45983297 12.96575000 19.40449850 H 18.57416212 10.81542066 19.30883078 H 20.45443070 15.12281198 17.70105378 H 18.57416212 15.11607934 19.30883078 NAME = C23H23NO2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H23NO2/c1-15-12-20-6-4-5-7-22(20)24(15)23(25)16(2)17-8-9-19-14-21(26-3)11-10-18(19)13-17/h4-11,13-16H,12H2,1-3H3/t15-,16-/m0/s1 # SMILES : COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)N1[C@@H](C)Cc2c1cccc2)C # Smarts: Unknown # Reference code: MOYKOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.85310017 28.80523010 35.17433767 H 28.33115411 28.56020881 37.26475765 H 26.84732046 29.17420293 35.37550053 N 30.25185920 28.01785116 32.38758497 C 31.70903054 27.88785897 32.68073806 C 31.72143350 27.35575367 34.13047608 C 29.98048403 27.98502589 35.99147994 C 28.27822725 28.69649535 33.84563277 C 29.57230696 28.22498917 33.61361307 C 30.41625907 27.86893581 34.67932704 C 29.63187020 27.91405864 31.15704544 C 30.49537690 27.46474376 29.96382947 C 29.60688683 26.82704852 28.88560738 C 32.42010434 29.24059470 32.57341815 H 32.15918940 27.17055531 31.98543330 H 32.59978320 27.71399519 34.68252685 H 31.74255318 26.25383835 34.15303739 H 30.63706965 27.70806719 36.81732290 H 27.63045452 28.96120004 33.01682648 H 31.20553124 26.70031208 30.31392399 H 29.07553880 25.95088265 29.27895067 H 30.22568446 26.51394916 28.03488402 H 28.85734880 27.54295457 28.53047979 H 32.30750315 29.68004228 31.57753413 H 32.01482213 29.94583082 33.31232316 H 33.49297814 29.11304959 32.77239673 O 33.73399678 34.15137538 27.16268841 C 33.09217073 33.04943456 27.65204171 C 31.73617437 33.27105940 28.01490430 C 30.97733278 32.24619022 28.52018844 C 35.09683511 34.00326843 26.77852728 H 31.32550323 34.27095165 27.87963858 H 29.93728310 32.42320494 28.79722299 H 35.20885421 33.26601067 25.96746845 H 35.41517708 34.98732192 26.42101446 O 28.43257545 28.15035113 31.01872507 C 30.76158980 29.87424322 29.22119616 C 31.31053879 28.61594301 29.39755303 C 32.66048553 28.40528868 29.02351166 C 33.42865814 29.42597150 28.50525780 C 33.65997287 31.79774214 27.80547655 C 31.52144751 30.94404422 28.69369570 C 32.88948912 30.72508098 28.32733374 H 29.72399190 30.05897789 29.50639324 H 33.09828517 27.41433546 29.15900996 H 34.46827793 29.24228260 28.22908591 H 34.69663781 31.60699888 27.53336874 H 35.72571679 33.70354725 27.63213482 NAME = C13H11NO3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H11NO3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3 # SMILES : Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: TAPPOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.36307030 34.35757808 37.11075005 C 24.06408902 33.67100626 37.23972741 H 23.24221267 33.06103663 36.86212715 C 25.31505344 33.57760756 36.63015483 H 25.48477892 32.90894077 35.78714940 C 23.84379363 34.53003228 38.32526042 C 24.92084238 35.30090727 38.78505729 C 22.49860507 34.59953587 38.99838491 H 21.68590391 34.36531355 38.29941918 H 22.30988572 35.59506569 39.41962341 H 22.43560785 33.87749397 39.82665152 H 26.99635453 37.58336519 33.48572584 H 27.01430380 35.81882909 38.54773017 H 24.77556222 35.97776917 39.62822021 C 27.16009291 36.02480947 34.97678822 H 26.15471987 36.16666269 35.36713108 O 27.63682700 34.21821967 36.54949254 C 28.00051451 35.04354892 35.52339059 C 29.29887104 34.85614174 35.02225280 H 29.92816992 34.08675162 35.46632334 H 30.75731508 35.52251092 33.57237033 O 30.54565067 37.26138962 31.92540123 N 29.39732006 37.45911241 32.33634577 O 28.62817802 38.31288674 31.88223801 C 27.62343609 36.81448169 33.93110009 C 28.91381757 36.62096501 33.44104834 C 29.75672678 35.64525609 33.98003858 NAME = C11H17NO:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H17NO/c1-3-4-8-11(2)9-6-5-7-10(11)12-13/h3,8,13H,5-7,9H2,1-2H3/b12-10+/t4-,11-/m0/s1 # SMILES : CC=C=C[C@@]1(C)CCCC/C/1=N\O # Smarts: Unknown # Reference code: SEKKIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.69784790 42.12327812 48.02128099 C 47.34625869 41.73043847 49.43134995 H 48.23600694 45.29706598 47.29700581 H 46.92836856 41.97255868 47.25589444 H 46.47286613 42.29652760 49.78862540 H 47.08190578 40.66387539 49.48873240 H 48.18173868 41.91679319 50.11583925 O 50.19889940 46.13741138 43.92048783 H 52.06718157 44.93432529 44.23813870 N 49.82223759 45.82864041 45.25585993 C 50.65187958 45.04031824 45.83836013 C 50.32323880 44.64577612 47.28236954 C 51.59536802 44.89624499 48.14898657 C 52.88784078 44.31226296 47.57365172 C 53.13064079 44.80036025 46.14415371 C 51.92412221 44.50613496 45.23519661 C 49.16189700 45.45749559 47.85956350 C 49.99496830 43.14804662 47.29096069 H 51.71068383 45.98819350 48.25147202 H 51.40527269 44.50098557 49.15798706 H 52.85004752 43.21070130 47.58849260 H 53.73304472 44.59262506 48.21970496 H 53.31119628 45.88754306 46.15320673 H 54.03322071 44.33568738 45.72128638 H 51.82426373 43.41574570 45.10152409 H 49.39094449 46.52951826 47.83080906 H 48.98805826 45.16049542 48.90273537 H 50.78906657 42.46439601 46.97568985 H 49.48063882 46.73460713 43.65966805 NAME = C10H16O5:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H16O5/c1-6-10(14)8(12)4-2-7(11)3-5-9(13)15-6/h2,4,6-8,10-12,14H,3,5H2,1H3/b4-2+/t6-,7+,8-,10-/m0/s1 # SMILES : O[C@H]1CCC(=O)O[C@H]([C@@H]([C@H](/C=C/1)O)O)C # Smarts: Unknown # Reference code: SELDIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.76467537 20.17681035 28.96703133 C 29.54449312 20.79152095 25.21717564 H 29.10666491 20.91028476 24.21502282 H 29.22926277 21.64716337 25.82466605 C 29.04134038 19.46670051 25.81875277 H 27.95079516 19.40392782 25.69965044 H 29.48326961 18.62784122 25.26346904 C 29.34797291 19.28709240 27.32098134 H 29.02889770 18.26272193 27.59546430 O 31.60707786 21.90863458 25.60439384 O 33.38499276 21.00287987 29.42338520 H 33.18475088 20.22360889 29.96389245 C 33.05383378 21.91985562 25.77827790 H 33.45254565 20.97666550 25.38046210 O 31.68478009 19.90976270 24.51195972 C 31.05225049 20.79631557 25.05142167 C 33.31610442 22.00322348 27.29256884 H 32.75333666 22.86771498 27.69888189 C 32.88405044 20.74770282 28.08609921 H 33.40548623 19.87375102 27.65494868 C 31.40761890 20.52433483 28.08278581 H 30.79144282 21.35925116 28.42722495 O 34.71678480 22.19970347 27.45847911 H 34.89388547 22.01860437 28.39906632 C 30.82450900 19.42922052 27.57990953 H 31.44694034 18.61414113 27.19715755 C 33.62023522 23.10216083 25.01321025 H 33.40645735 22.99021357 23.94311338 H 34.70534166 23.15633285 25.15398330 H 33.17635715 24.04401128 25.36335145 NAME = C6H6N2O3:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3 # SMILES : [O-][n+]1ccc(c(c1)C)N(=O)=O # Smarts: Unknown # Reference code: MNPYDO01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.00979129 34.63499813 39.47781889 C 38.57101214 35.84296358 39.86635612 C 39.75301144 36.23363461 39.19719341 C 40.29402955 35.41424069 38.20146111 C 39.69225296 34.22933520 37.86100057 O 37.97497578 32.73017118 38.18976121 H 37.10294620 34.23268793 39.92036909 H 41.20375335 35.72907499 37.69654887 H 40.04844454 33.54003347 37.10202694 H 36.97934086 36.05742482 41.28084374 C 37.86879872 36.60732339 40.95235882 N 40.46644834 37.47874252 39.49077163 O 40.00847353 38.22210074 40.36656692 O 41.49163836 37.71616588 38.84221528 H 37.56809338 37.60330853 40.60619176 H 38.52827189 36.77112641 41.81286444 NAME = C13H18O5:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H18O5/c1-12(2,3)18-9-7-8-5-6-13(9,10(14)16-4)11(15)17-8/h5-6,8-9H,7H2,1-4H3/t8-,9+,13+/m1/s1 # SMILES : COC(=O)[C@]12C=C[C@H](C[C@@H]1OC(C)(C)C)OC2=O # Smarts: Unknown # Reference code: SEMXEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.87786782 20.00719450 31.85650700 H 14.39331443 18.51975015 31.02080245 H 14.92444696 21.44386762 29.97808564 C 17.21994035 19.24065439 26.68082622 H 16.20571293 18.83263150 26.77159199 H 17.18935426 20.29451380 26.39171425 H 17.77995850 18.65449917 25.94228291 C 18.77893176 18.06553013 29.82577708 C 17.99278479 17.99404124 28.52409574 O 17.52496865 16.97802461 28.05727371 O 17.89454226 19.21163979 27.95307349 C 18.26545246 19.20747753 30.78493201 H 18.34654144 20.15776457 30.23952787 O 16.91059268 18.90345170 31.08463820 C 15.96139845 20.00182390 31.22975122 H 15.33140286 19.92022769 29.15203170 H 14.89632892 18.81171745 32.70081808 C 19.17610889 19.21966814 32.03844910 H 18.56367847 19.05027181 32.93148631 H 19.69036299 20.18361250 32.14780027 C 20.21467417 18.09457271 31.90098088 H 20.94810172 18.09167010 32.71223265 C 19.49922097 16.78694028 31.70605937 H 19.59078929 15.96935746 32.41744487 C 18.74296981 16.77047355 30.60643809 H 18.13504037 15.94506324 30.24566697 C 20.27044095 18.36856972 29.55048050 O 20.77428962 18.56098191 28.47089893 O 21.00267748 18.39564198 30.69433135 C 15.69135986 20.66463077 29.87274682 H 16.58974529 21.13812252 29.45670172 C 16.44013392 21.03743807 32.25706088 H 17.35057095 21.55617040 31.92735973 H 15.66620154 21.80235461 32.40444269 H 16.63827093 20.56565075 33.22810878 NAME = C17H15NO5:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H15NO5/c1-22-15(19)17-12-9-13(17)11-14(17)10(12)16(9,11)6-23-8-4-2-7(3-5-8)18(20)21/h2-5,9-14H,6H2,1H3/t9-,10+,11-,12-,13+,14-,16+,17- # SMILES : COC(=O)[C@]12[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@]42COc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: SERZAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.03929490 26.01131382 25.42595002 H 36.38724146 22.71953800 18.91366564 N 36.49685856 20.13272392 19.53401433 O 36.20255430 20.39152971 18.36200499 C 37.71870134 26.58252900 23.84578494 C 37.74387707 28.15556313 23.81125031 H 37.52883705 28.76676254 22.92900739 C 36.93929385 28.19101388 25.15291877 C 38.30289212 28.18301084 25.96568611 C 39.09302742 28.15056666 24.60695540 H 39.96131126 28.77662009 24.38645703 C 39.06977311 26.58265679 24.65064837 H 39.92190460 25.92826128 24.44521819 C 38.26204675 26.61889019 25.99508985 H 38.46856528 26.01901946 26.88467234 C 36.91396003 26.62644454 25.19681877 C 37.40193323 25.73731892 22.66098562 H 36.38617403 25.95828474 22.28592243 H 38.12318765 25.92531189 21.84501654 C 38.54321388 29.05162143 27.14384260 C 37.22705355 23.39175968 22.15282796 C 37.32264610 22.06943927 22.62609974 H 37.58589532 21.90753946 23.67011093 C 37.08511237 21.00510949 21.77474733 H 37.15345323 19.97601667 22.11940643 C 36.74948824 21.25893848 20.44101143 C 36.65055517 22.56064633 19.95687713 C 36.88875427 23.63341431 20.80995054 H 36.80952939 24.64661813 20.42405986 H 39.90915616 30.88315158 28.52251695 O 37.47927591 24.35778758 23.06843368 O 36.59346243 18.99086462 19.99609294 O 38.37891176 28.72241847 28.30331869 O 38.93867987 30.29752146 26.75829566 C 39.13056302 31.23698366 27.83540025 H 39.43596243 32.17152052 27.35682080 H 38.19861925 31.37737755 28.39719095 NAME = C18H12FNO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H12FNO2/c19-13-8-5-12(6-9-13)17-16-14-4-2-1-3-11(14)7-10-15(16)22-18(21)20-17/h1-10,17H,(H,20,21)/t17-/m1/s1 # SMILES : O=C1Oc2ccc3c(c2[C@H](N1)c1ccc(cc1)F)cccc3 # Smarts: Unknown # Reference code: SEZFOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.87883532 39.70413815 43.12724869 N 18.60383124 39.03401047 41.06188550 H 19.02495066 38.50441667 39.10555524 C 18.44742397 40.55767975 39.19463597 C 18.49953213 40.89312960 37.80817986 C 19.24418049 40.14031206 36.86266789 H 19.81757731 39.27454094 37.18932746 C 19.26894191 40.49611519 35.52965304 H 19.84992686 39.90198635 34.82434303 C 18.55377127 41.62329072 35.07164346 H 18.58178291 41.89336660 34.01646873 C 17.82467709 42.37925149 35.96440308 H 17.26928116 43.25417744 35.62335424 C 17.77843548 42.04312473 37.33992709 C 17.03627004 42.82048943 38.26768873 H 16.49149138 43.69360572 37.90709420 C 16.99822455 42.48599800 39.59757649 H 16.43435948 43.06726190 40.32525599 C 17.70876597 41.35104786 40.04822081 C 18.05266328 39.91601141 41.94778250 H 21.17454326 37.61961500 39.11997660 F 24.78581537 40.07454747 40.24822671 H 18.98639538 38.21709617 41.52754381 C 21.23062843 40.79091826 40.34927336 H 20.56304681 41.60957404 40.61942221 C 22.60590486 40.96121240 40.48531856 H 23.03188728 41.89017140 40.86050324 C 23.44590008 39.91264421 40.12341389 C 22.95743064 38.70828637 39.63363241 H 23.64859203 37.91421301 39.35646342 C 21.57576038 38.55823489 39.50781839 C 20.70069400 39.58947303 39.86282947 C 19.19228387 39.37579484 39.75922426 NAME = C16H17NO2(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H17NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h4-5,8-11,17H,1-3,6-7H2 # SMILES : O=C1C(=CC(=O)c2c1cccc2)NC1CCCCC1 # Smarts: Unknown # Reference code: SEZLAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.43982135 37.48638307 37.17876622 C 36.04015405 36.65082730 35.25583799 H 35.01164339 36.33607503 35.00960810 H 36.53055740 35.77317398 35.70098524 C 36.76285106 37.07693897 33.97299567 H 36.74374416 36.26168479 33.23517342 H 33.09766485 38.65808584 37.29585479 C 35.34683483 39.05501218 35.67438574 H 34.30007403 38.82039841 35.41059713 H 37.01206707 38.04872895 36.60475256 C 36.14038895 38.34392288 33.37493675 H 35.12050879 38.11684079 33.02111132 H 36.70622757 38.67033868 32.49052488 C 36.07479252 39.48602616 34.39592480 H 35.57217604 40.36410379 33.96472298 H 37.09930039 39.80205696 34.66130968 N 35.31438748 40.15817696 36.61870149 H 36.06418125 40.85150197 36.61746201 C 33.30955708 39.56301835 37.86440577 C 32.37122881 39.87682624 38.91443093 C 32.62620071 41.10937438 39.73646397 C 31.74060528 41.45011672 40.75951753 H 30.88140676 40.80206131 40.92965514 C 31.96504029 42.58997806 41.53146951 H 31.26864207 42.85042255 42.32882721 C 33.07923143 43.40042575 41.28785930 H 33.25055551 44.29004599 41.89358234 C 33.96941235 43.06946995 40.27030017 H 34.84446048 43.68324847 40.05955656 C 33.74713128 41.92579338 39.49171275 C 34.69292685 41.58250502 38.41244832 C 34.40431752 40.35017852 37.59199854 O 31.38324027 39.16701401 39.15027480 O 35.69469865 42.25151015 38.15747673 H 37.82588346 37.26554707 34.20047460 NAME = C13H16N2O4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H16N2O4/c1-7-5-9(16)11-8(10(7)13(18)19-4)6-15(12(11)17)14(2)3/h5,16H,6H2,1-4H3 # SMILES : COC(=O)c1c(C)cc(c2c1CN(C2=O)N(C)C)O # Smarts: Unknown # Reference code: SIBJIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 5.29629118 14.60208093 16.57383929 C 5.30820108 14.30539772 18.94677126 C 5.31290428 13.70150435 17.59422789 C 5.30061843 14.02191694 15.25616751 H 6.22991366 11.46839266 19.59921967 H 5.28607956 14.87106384 14.56687989 H 6.20111938 13.41472099 15.10171370 H 4.41728830 13.38867623 15.10727581 O 5.33681831 12.87033338 23.53259308 N 5.34942427 11.62324180 21.52865766 N 5.36927457 10.30013487 21.98098608 C 5.31906421 13.86815275 21.33598179 C 5.33570702 12.76581038 22.29341670 C 5.34318092 11.90024797 20.08600905 C 5.32265646 13.40609534 20.02872978 C 4.14710826 9.94371429 22.70789579 H 4.46695929 11.44433036 19.60214496 H 4.15595259 8.85947097 22.87874024 H 4.04651154 10.45952124 23.67880514 H 3.27964416 10.18457756 22.08190466 C 5.29037000 15.70335247 19.25813944 C 5.27405468 16.78885111 18.21173078 H 5.26271779 17.77283403 18.69373284 H 4.39569602 16.70967810 17.55911527 H 6.15108933 16.73199754 17.55499281 O 5.29885656 15.62406735 22.94321464 C 5.28750789 16.13221752 20.59293801 C 5.30161098 15.22612454 21.65806229 H 5.31105489 14.79087936 23.48790444 H 5.27369182 17.19931372 20.81268813 C 6.60365283 9.97918099 22.70377936 H 6.62665748 8.89514529 22.87461189 H 6.69260251 10.49775093 23.67434258 H 7.46168843 10.24492038 22.07486232 NAME = C15H18O3(3):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H18O3/c1-7-11-9(16)6-10-14(11,3)4-5-15(10)8(2)13(17)18-12(7)15/h8,10-11H,4-6H2,1-3H3/t8-,10+,11-,14+,15+/m1/s1 # SMILES : O=C1OC2=C(C)[C@H]3[C@@]4([C@@H]([C@@]2([C@@H]1C)CC4)CC3=O)C # Smarts: Unknown # Reference code: SIBJOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.64317248 20.00416259 21.67633720 C 31.18011092 20.27826463 21.42546001 C 29.85949358 21.08467713 21.51530544 H 29.58356535 21.60482873 20.58952913 C 28.82990139 20.01798702 21.92602471 C 31.05755262 19.43160199 22.74130814 C 29.58943813 18.98950810 22.78124937 H 29.45593236 17.99991297 22.32041413 H 29.13736487 18.92529788 23.77699475 C 29.79276201 22.01360632 22.72457430 C 30.53956777 21.63726562 23.77330328 C 31.25554545 21.50596082 25.92673749 C 30.93450907 19.02687051 25.88108373 H 31.20650280 18.08407690 25.39037117 H 29.84882256 19.16012009 25.79525391 C 28.81259140 23.14208678 22.71660716 H 27.80496619 22.77656416 22.46494611 H 29.08042313 23.88805256 21.95253959 H 28.76800408 23.64477389 23.68885181 C 31.20787680 19.44100971 20.14713159 H 31.30040999 20.08701446 19.26237299 H 30.29478494 18.84280935 20.01525338 H 31.17530166 18.94401852 26.94782625 C 31.52695668 20.49286259 23.76545901 C 32.82723249 21.01568196 23.10033296 H 33.16364590 21.96545198 23.53783695 H 33.63032762 20.27890055 23.25992173 C 32.46043973 21.13188024 21.60680747 H 33.27009483 20.75435296 20.96874089 H 32.28380492 22.17397035 21.30991635 H 31.75189444 18.57779956 22.73936867 C 31.71071604 20.20251715 25.26716584 H 32.77573530 20.07036586 25.50586707 H 32.06423041 18.75185023 20.15079805 O 31.40955164 21.87842729 27.05795336 NAME = C15H14PS4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H14PS4/c1-18-16(17)19-14(12-8-4-2-5-9-12)15(20-16)13-10-6-3-7-11-13/h2-11,16H,1H3 # SMILES : CS[P@]1([S])SC(=C(S1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: SICWEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 45.71203946 51.62167395 41.81665768 S 45.01496247 51.65443324 43.83719154 C 46.27181682 50.63554896 44.55525141 C 45.33669584 50.67896924 46.88167907 H 44.36027189 50.41481063 46.47425959 C 45.49201388 50.85763232 48.25516712 H 44.63248254 50.73917169 48.91468928 C 48.76237423 47.14714598 45.81442914 H 48.52073745 46.47237017 46.63545807 C 50.03701966 47.12812589 45.24381956 H 50.79596861 46.44290352 45.62059430 S 46.83633316 49.81366932 42.02010347 S 47.03060892 53.23396244 41.54039495 C 47.04662458 49.83161890 43.77323412 C 48.07799485 48.89666153 44.27391736 C 47.78912368 48.01843582 45.33280842 H 46.79361247 48.02257512 45.77374563 C 50.32903528 47.98275980 44.17935618 H 51.31857106 47.97000962 43.72271034 C 49.35740869 48.85579403 43.69398511 H 49.58918392 49.51969286 42.86105356 C 46.43364450 50.81736209 46.01578636 C 46.74233168 51.18223853 48.78484757 H 46.86258005 51.32160462 49.85887421 C 47.83647604 51.33294439 47.93052340 H 48.81439984 51.59372232 48.33501577 C 47.68446155 51.15723406 46.55711598 H 48.53949453 51.27659981 45.89265723 C 48.18798033 53.10883826 42.94286225 H 47.65773863 53.20186910 43.89741162 H 48.87498384 53.95523145 42.82590215 H 48.75584740 52.17281026 42.90353814 NAME = C6H2I2N2S:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C6H2I2N2S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H # SMILES : Ic1ccc(c2c1nsn2)I # Smarts: Unknown # Reference code: MOPHOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 158, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 38.12981395 39.83584961 34.42790204 I 39.12890338 43.01915331 34.85217563 I 41.64591647 36.87291370 37.24305718 N 39.02665313 37.64578029 35.27971136 C 39.86799367 41.19178170 35.55649141 C 39.22234133 39.97703910 35.20368916 C 39.74169369 38.70881035 35.69696894 C 40.89224671 38.69065941 36.52933387 C 41.48813590 39.89181613 36.84737128 H 42.37157426 39.90838549 37.48352555 C 40.98138053 41.12923184 36.36607870 H 41.49670826 42.04444852 36.65283441 NAME = C10H14Cl2FNO2S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H14Cl2FNO2S/c1-8(2)6-3-4-9(8)5-17(15,16)14(13)7(9)10(6,11)12/h6-7H,3-5H2,1-2H3/t6-,7-,9+/m0/s1 # SMILES : FN1[C@@H]2C(Cl)(Cl)[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C # Smarts: Unknown # Reference code: SIKQUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 137, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.68647586 29.20836337 29.04163421 O 16.91358230 26.01954158 24.62284615 H 16.44377379 28.20402080 26.15963592 H 16.41205391 26.54360797 29.67128616 H 15.74918169 27.01525448 28.10403881 H 15.84358871 29.30441081 28.34294046 H 16.25673671 28.99922082 30.03043684 O 19.08096086 27.19191828 24.10458290 S 18.03341413 26.82904879 25.03657905 Cl 21.53438865 27.03416367 28.96313213 Cl 19.33414887 25.23435832 29.31846553 C 19.40305130 27.12567154 27.20854454 C 19.74418320 26.87398132 28.72325107 C 18.92833126 27.98466483 29.43572647 C 19.56118878 29.35283696 29.07607784 C 19.17175061 29.56207745 27.58398625 C 18.35322459 28.29164702 27.26566383 C 17.59070657 28.03477722 28.61776465 C 17.52128536 28.29041266 25.98300754 N 18.76282949 26.03723504 26.48818821 F 19.79074355 25.19628472 25.95995881 H 20.32079296 27.42812560 26.68298607 H 18.83292563 27.79891892 30.51080804 H 20.64295252 29.35440009 29.23252387 H 19.14361494 30.13406435 29.72049083 H 20.04502740 29.65006084 26.92577522 H 18.56379100 30.46408335 27.43886392 H 17.72197429 29.14494069 25.32707476 H 17.12055803 25.90408500 28.17881467 H 17.18299614 30.18123469 29.09605567 NAME = C16H14O2(3):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H14O2/c1-18-16(14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13/h2-12H,1H3/b16-12- # SMILES : CO[C](c1ccccc1)[CH]C(=O)c1ccccc1 # Smarts: Unknown # Reference code: SILFEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.71175904 27.27179477 30.50049595 H 21.05051281 28.81195617 29.81248789 H 20.07944312 26.53509593 29.78645370 C 19.80004965 29.51563467 31.42809468 C 18.67552138 26.94137274 31.37715074 C 18.19347616 27.89976324 32.27094195 C 18.74712022 29.17755749 32.29472347 C 20.39450992 30.87063615 31.46879022 H 18.23983318 25.94251689 31.35761238 H 17.38286268 27.64925244 32.95515550 H 18.37410478 29.92578620 32.99159118 O 19.49364584 31.77825019 31.88399659 C 19.91295734 33.02426769 32.46264493 H 20.77294251 32.85736898 33.12743461 H 20.19665340 33.74075909 31.68322256 H 19.05026007 33.37624135 33.03747893 C 21.71551916 31.07999575 31.15954938 H 22.30470396 30.16889065 31.07274512 H 24.08917104 30.67282014 32.26623145 H 26.56276382 30.75485467 32.34353290 O 21.82322517 33.32426415 30.36873612 C 22.40534472 32.31311124 30.78724064 C 26.00516412 33.28751906 30.13337021 C 24.61460432 33.24560586 30.09383003 H 26.54471530 34.02288718 29.53621980 H 24.04381347 33.94455786 29.48328717 C 23.90828286 32.29615634 30.84725003 C 24.62415335 31.39891532 31.65374872 C 26.01708374 31.44870167 31.70393270 C 26.71048120 32.38871685 30.93928818 H 27.79955804 32.42359156 30.97360348 NAME = C14H12N2O2S(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H12N2O2S/c17-19(18)13-9-5-4-8-12(13)14(16-19)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16) # SMILES : O=S1(=O)N=C(c2c1cccc2)NCc1ccccc1 # Smarts: Unknown # Reference code: SILQAG01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.72438620 19.70427610 23.24590582 S 16.43370461 27.78290139 22.01578772 N 15.58598900 26.55962663 22.76487301 C 16.01287108 26.39434925 23.99189242 N 15.47893956 25.47525526 24.82152992 C 14.48285765 24.49044537 24.39438422 H 13.97689230 24.92197612 23.52241856 C 15.09397086 23.14650921 24.06162561 C 15.85995931 22.98249469 22.89761809 H 15.99371418 23.82418879 22.21709364 C 16.44406387 21.75025176 22.60990490 H 17.03373511 21.63231582 21.70088314 C 15.50577531 20.82181460 24.63311946 C 14.92279508 22.05738412 24.92292723 O 15.55874734 28.90498436 21.74401913 H 13.74226506 24.38203403 25.19861403 H 14.32031922 22.17428669 25.82609600 H 15.96135521 25.30179309 25.69532467 C 17.11614347 27.27962912 24.45513191 C 17.48254063 28.14512166 23.42615075 C 18.48862837 29.08725289 23.56860512 H 18.75587169 29.75366515 22.74990331 H 15.36063118 19.98024931 25.31047882 O 17.22475047 27.23075447 20.93411746 C 17.77189643 27.34559116 25.68434049 H 17.50791275 26.68874058 26.51431286 C 18.79151196 28.28781281 25.84663706 H 19.31549592 28.35402113 26.79937971 C 19.14623359 29.14828220 24.80199224 H 19.94390660 29.87534102 24.95174280 NAME = C14H12BrNO2(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12BrNO2/c1-18-14-5-3-2-4-12(14)16-9-10-8-11(15)6-7-13(10)17/h2-9,17H,1H3/b16-9+ # SMILES : COc1ccccc1/N=C/c1cc(Br)ccc1O # Smarts: Unknown # Reference code: SIMGOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.55541380 62.20758277 63.84673360 H 43.63546032 60.52361520 64.45312813 H 43.07796486 61.84758997 65.53515453 H 47.56393614 62.81849445 63.98040601 N 47.67578073 62.38675954 65.54536190 C 47.02816754 61.48948078 66.39462673 O 45.12126768 61.86765563 65.06958247 C 48.65361848 63.14213232 65.94053656 H 48.97906695 63.16449401 66.99380366 C 45.66650318 61.19272226 66.11661365 C 44.97910492 60.27274848 66.91465245 H 43.93429024 60.04552296 66.71518662 H 45.08299528 58.91635594 68.58081443 C 47.66061170 60.82495333 67.45500030 H 48.72085069 61.00617987 67.63221377 C 46.97189564 59.90594927 68.24420071 H 47.48639679 59.38973803 69.05352450 C 45.63102175 59.63677871 67.97415501 Br 52.53884788 66.70256017 65.19350439 O 47.91312442 63.35940055 63.18300076 C 51.07991333 65.63574752 64.58065882 C 49.34188208 64.00784608 65.01588969 C 48.93702614 64.08071839 63.64849195 C 50.41774487 64.80130416 65.46274600 H 50.72128668 64.74631664 66.50814653 C 49.62885800 64.93904610 62.77807674 H 49.31368874 64.98798362 61.73672069 C 50.69024867 65.70804888 63.23597712 H 51.22005066 66.36879691 62.55195156 NAME = C12H14N4O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H14N4O3/c17-11(10-4-2-1-3-5-10)6-8-15-9-7-13-12(15)14-16(18)19/h1-5H,6-9H2,(H,13,14) # SMILES : O=N(=O)/N=C/1\NCCN1CCC(=O)c1ccccc1 # Smarts: Unknown # Reference code: SIMGUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.47631493 40.18296055 25.68072280 H 17.42848800 40.89146345 26.74157202 O 23.27839472 37.33004671 27.15417969 O 18.97874192 38.96012056 32.09322157 O 17.69082376 40.35818355 31.01565450 N 19.79236609 39.57440452 27.68574358 N 18.40820732 41.04335786 28.62112150 H 17.67686680 41.22553532 29.30783170 N 19.39400688 39.22972737 29.94448357 N 18.64726615 39.54381403 31.06558139 C 23.39107083 38.27391730 27.92785210 C 22.19937880 39.17533920 28.22461129 H 22.08243983 39.30614515 29.31024686 H 22.42430482 40.17578068 27.81646168 C 20.89629999 38.62648572 27.63554513 H 20.59363597 37.72636789 28.18307521 C 19.60325790 40.61835713 26.67927738 H 20.46649673 41.30874072 26.65233807 C 18.33768592 41.32605234 27.19032964 H 18.34771390 42.40391068 26.99241646 C 19.16156515 39.93361826 28.84188378 C 25.80759771 37.77764663 28.25452308 H 25.66097097 36.96722587 27.54144193 C 27.05030366 38.01856376 28.82980507 H 27.90191408 37.39021805 28.56924900 C 27.20708102 39.06533081 29.74376808 H 28.18056013 39.25310067 30.19689293 C 26.11547093 39.86820630 30.07881959 H 26.23414004 40.68144397 30.79440510 C 24.86915960 39.62741491 29.50250100 H 24.02621135 40.25845043 29.78103069 C 24.70220621 38.57935072 28.58328858 NAME = C16H18O2S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H18O2S/c1-12-10-16(11-15(12,2)9-8-14(16)17)19(18)13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3/t15-,16+,19+/m1/s1 # SMILES : O=C1CC[C@@]2(C[C@]1(CC2=C)[S@@](=O)c1ccccc1)C # Smarts: Unknown # Reference code: SISTIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.70258049 37.99780402 26.04911960 C 9.98139619 37.84576885 24.54043221 C 10.92207460 36.65485761 24.21480493 C 12.18332928 36.78917222 25.07048573 C 11.96708722 36.02293442 26.36300137 C 10.26985684 35.38224451 24.80055147 C 13.28241971 37.47846408 24.75671165 C 11.17029481 36.55999312 22.71124325 H 8.82299133 38.62110775 26.24921142 H 10.42090700 38.77575639 24.15327568 H 9.03039424 37.68785909 24.00710477 H 12.58215214 35.10665935 26.36142751 H 9.21086057 35.27849479 24.52464994 H 10.80049336 34.47097778 24.48740686 H 14.12705134 37.54656913 25.44291394 H 13.38610721 37.99332230 23.80146782 H 11.61469770 37.48419596 22.31685135 H 11.85107154 35.73108476 22.47843894 H 10.22763006 36.39302586 22.17128063 S 10.16153263 33.95059265 27.20096512 O 11.04902643 32.96855635 26.48743278 O 8.63883453 36.47820822 27.58822926 C 9.51591642 36.66795144 26.76140258 C 10.99191563 34.32380883 28.77979334 C 12.24810189 33.75426581 28.98431083 C 12.29274933 34.72088018 31.20171343 C 10.35807376 35.06220137 29.78270641 C 11.02170626 35.26340884 30.99339027 H 10.56602636 38.49088023 26.52853178 H 12.22862852 36.59219371 27.26408837 H 12.68502587 33.14585738 28.19177386 H 9.36679769 35.47862428 29.61243037 H 10.53859814 35.84176279 31.78101481 C 12.90161750 33.96286403 30.19976449 H 13.88568593 33.52433654 30.36631550 H 12.80259394 34.87816588 32.15213890 NAME = C14H18O2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H18O2/c1-14(10-6-5-9-12(14)15)13(16)11-7-3-2-4-8-11/h2-4,7-8,13,16H,5-6,9-10H2,1H3/t13-,14+/m1/s1 # SMILES : O=C1CCCC[C@]1(C)[C@@H](c1ccccc1)O # Smarts: Unknown # Reference code: SIXZII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.41430860 25.83985459 31.50096993 O 18.05038217 28.43864049 35.95086478 C 17.64557363 28.41577542 33.58938515 C 17.50633676 27.50610406 32.33446105 C 16.49050297 26.36578377 32.46430394 C 15.11336482 26.88006947 32.89166988 C 15.20395442 27.72815635 34.17614908 C 18.25070725 27.61667426 34.79308903 C 19.69922709 27.20642005 34.61396887 C 20.00717353 25.94855203 34.07765468 H 18.43933338 27.97709311 36.71039904 H 18.49960814 27.11531544 32.06562715 H 16.84158317 25.61366748 33.18906502 H 14.41382639 26.04517991 33.04283631 H 14.68825942 27.50240921 32.08752061 H 14.23981651 28.18278148 34.43275998 H 15.51148801 27.09131356 35.02107759 H 17.66528589 26.68716890 34.90275894 H 19.19899840 25.26458859 33.81276420 O 15.88732938 30.01944121 34.05853149 C 16.21321103 28.84871586 33.99155809 C 18.48325915 29.64763804 33.24414042 H 18.63765635 30.28499173 34.12195612 H 19.46030731 29.35266032 32.84076289 H 17.96437062 30.25294027 32.49137194 C 21.33187069 25.55322076 33.89067461 C 22.37340803 26.40890418 34.25198035 C 22.07900747 27.65686369 34.80481134 C 20.75395997 28.05302678 34.98416200 H 21.55056936 24.57043317 33.47278178 H 23.40952346 26.10075945 34.11303189 H 22.88686242 28.32749802 35.09824350 H 20.52887245 29.02651470 35.41839873 NAME = C9H7NO:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H # SMILES : O=Cc1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: COMWOQ02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.01370809 23.86962846 30.77720680 C 27.96711632 25.26351306 32.12871527 H 27.10405243 25.92857984 32.14351728 N 31.32488529 22.86885548 32.19369987 H 31.56057315 21.99375113 31.74387500 C 28.98953100 23.20988665 31.29743879 H 28.94935850 22.30238645 30.69489549 O 31.54278760 26.71009802 34.76445052 C 32.08719077 25.68679912 34.36752940 H 33.12727324 25.43227643 34.70039699 C 32.14431455 23.56568945 33.03266139 H 33.13850448 23.20341597 33.27436942 C 31.49868887 24.71734218 33.46446914 C 30.19360616 24.71737857 32.84143941 C 30.11711010 23.54164163 32.04937189 C 29.09439876 25.58869282 32.87624808 H 29.13749857 26.49403745 33.47822702 NAME = C6H3BrN2S2:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C6H3BrN2S2/c7-4-1-2-5-6(3-4)10-9-11-8-5/h1-3H # SMILES : BrC1=C[C]2C(=NS[N]S2)C=C1 # Smarts: Unknown # Reference code: MOTZOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 16.54872262 18.06422414 10.24989155 N 17.58942769 17.08243065 9.34981135 S 18.93821851 16.54778368 9.94327953 N 19.27443189 16.82664156 11.43985346 C 18.65034401 17.31773710 13.69855841 C 17.76368794 17.78033493 14.67994302 C 16.52618840 18.26156040 14.28399800 C 16.16399517 18.29776031 12.92527904 C 18.32942296 17.35975891 12.34102710 C 17.06988264 17.87752355 11.96525194 H 19.62215213 16.91250171 13.97909113 H 15.18360527 18.67400585 12.63319635 H 18.04229074 17.75683429 15.73107769 NAME = C20H20N2O(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H20N2O/c1-3-22(4-2)19-12-10-18(11-13-19)20(23)14-9-16-5-7-17(15-21)8-6-16/h5-14H,3-4H2,1-2H3/b14-9+ # SMILES : CCN(c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C#N)CC # Smarts: Unknown # Reference code: NAWCEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.02742442 37.05748682 42.29615160 C 41.33767083 36.56328537 42.14434571 H 42.08698045 36.88749910 42.86595578 C 41.68479953 35.70628763 41.11969788 H 42.71867873 35.37708850 41.04759576 C 40.72383228 35.27442788 40.16399901 C 39.40290844 35.76941115 40.31811763 H 38.61606709 35.46399365 39.63292432 C 39.07564980 36.63357785 41.35042909 H 38.04191464 36.97022160 41.41200791 C 42.39291719 33.83495454 39.03201728 H 42.77604646 33.61640144 40.03797776 H 42.28046706 32.85863773 38.53834638 H 43.03116783 34.88130763 37.22700803 C 40.10392288 34.04738345 38.10405208 H 39.46783928 34.91232215 37.87101660 H 40.67823960 33.84554336 37.18811403 C 39.24950535 32.82703350 38.45984920 H 38.65371744 33.00717575 39.36355199 H 38.56252349 32.58618454 37.63712713 H 39.87842673 31.94551789 38.64344279 H 33.55943192 40.25402029 43.88594421 O 40.64505232 38.28680031 44.22454750 C 39.75264649 37.97365081 43.42683428 C 38.37642367 38.51695216 43.58933419 H 37.60923955 38.23455568 42.86971550 C 38.08896934 39.34695338 44.61359704 H 38.91799167 39.57742692 45.28962175 C 36.80989126 39.96856954 44.92437746 C 34.45209146 40.40173559 44.49165897 C 35.64461364 39.78629076 44.14968377 H 35.67396977 39.15249381 43.26426191 N 32.15091732 42.37829832 46.26921516 C 33.15588324 41.86157245 45.98324029 C 36.72238155 40.79964741 46.05957749 H 37.61297261 40.95257951 46.66964567 C 35.53390918 41.42244330 46.41452675 H 35.48280135 42.06102035 47.29481504 C 34.38368482 41.22825028 45.63090104 C 43.38585469 34.70032318 38.25066568 H 43.53005076 35.67546501 38.73269412 H 44.36222304 34.20098941 38.18643479 NAME = C16H15NO5:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H15NO5/c1-9-8-13(11-4-6-12(7-5-11)17(20)21)14(16(19)22-3)15(18)10(9)2/h4-8,18H,1-3H3 # SMILES : COC(=O)c1c(cc(c(c1O)C)C)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: SOFKOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.04124030 33.51395993 31.74297038 H 21.95285386 34.42845618 30.19335632 H 21.00974137 32.92297366 30.38971902 O 22.31162038 32.82930973 28.12395786 H 26.15919018 29.97334724 24.75243009 H 25.36688603 31.55599926 24.62080854 C 27.94633826 29.68906679 27.10057147 H 28.61404721 30.40658212 26.60086030 H 27.74371391 28.89138398 26.37058801 C 26.67702315 30.35025776 27.56118792 C 26.34374869 30.32585425 28.92507892 H 26.99345161 29.79093563 29.61800721 C 24.40207401 30.23649002 33.55831160 C 23.51096741 29.73641424 32.60861323 H 22.64608115 29.16484958 32.93698682 C 23.76020841 29.97909290 31.26472332 H 23.07718456 29.59118408 30.50954460 H 28.49166118 29.24818842 27.94259672 N 24.13874622 29.99128258 34.99057277 O 24.95010611 30.43633193 35.80665529 O 23.12164501 29.35749896 35.28481000 C 24.63569655 31.57207417 27.12192545 C 25.81837478 30.96486547 26.64236376 C 26.12392009 30.99083627 25.17055579 H 27.10492597 31.44786474 24.97457299 O 23.82914408 32.15382789 26.21888911 H 23.04255412 32.50634173 26.73835859 C 24.32083261 31.58962869 28.51445708 C 25.18361750 30.91489746 29.41769515 C 24.88753785 30.71448922 30.85961700 C 25.77324644 31.18867908 31.83934866 H 26.64827691 31.76184013 31.53490828 C 25.53464662 30.95850637 33.19055261 H 26.20485921 31.33049812 33.96193543 C 23.15569866 32.38891086 28.91920657 O 23.08475350 32.66453971 30.23300575 NAME = C13H15NO4(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H15NO4/c1-17-11(15)13(7-8-13)14-12(16)18-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,16) # SMILES : COC(=O)C1(CC1)NC(=O)OCc1ccccc1 # Smarts: Unknown # Reference code: SOKTAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.04163413 50.77837830 36.75275034 O 31.35128257 48.56239818 34.88011451 O 30.94508100 48.30891210 37.12703846 C 29.78283231 51.13416982 37.82577034 C 27.61377165 50.85233744 36.93888617 C 31.30547414 49.00931296 36.01310112 C 30.34391226 47.00856790 36.87865514 C 28.84680672 47.12779752 36.76586482 C 28.23803649 47.30641378 35.51635456 C 26.85309659 47.44370740 35.41883435 C 26.06112470 47.40559881 36.56847735 C 26.65967987 47.23089716 37.81802248 C 28.04467599 47.09372599 37.91356857 H 27.30605029 50.20528729 37.76819960 H 27.18252362 50.49283479 36.00157478 H 27.30448825 51.88427576 37.14545201 H 30.62980208 46.40529819 37.74816207 H 30.78534234 46.58262234 35.96978928 H 28.86038494 47.34578919 34.62230350 H 26.38978451 47.57674560 34.44096546 H 24.97861958 47.50799456 36.49086745 H 26.04658338 47.19803038 38.71874086 H 28.51152309 46.95846026 38.89062622 N 31.65313879 50.29966625 36.34620735 C 31.25310212 50.93633173 37.56625162 C 32.17454724 52.02827072 38.09461394 C 32.11350107 50.71480053 38.79933290 H 31.76182955 50.88732816 35.52601370 H 31.68807334 52.88340130 38.55858183 H 33.04576885 52.24998253 37.48098889 H 31.58182266 50.66677970 39.74646717 H 32.93404446 50.01434823 38.66679010 NAME = C6H5NO2S:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9) # SMILES : OC(=O)c1ncccc1S # Smarts: Unknown # Reference code: MPYDCX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.83949719 14.13363516 20.11087106 C 22.77879253 13.00129868 19.31243706 C 21.75261581 12.91183914 18.36739053 H 23.60777392 14.22890187 20.87831822 H 23.50526028 12.19751035 19.42689685 H 21.66564848 12.04037861 17.71483268 C 20.89252916 14.97046777 18.95518675 C 21.89888573 15.15762281 19.92881944 C 19.76340583 15.94882390 18.65411733 O 20.05650168 17.27627393 18.72181339 O 18.66234438 15.57898564 18.33654719 S 21.95691828 16.61695257 20.95357289 H 20.96303691 17.41327093 19.07420711 H 23.29622930 16.59626049 21.14204342 NAME = C11H8ClIN2O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H8ClIN2O/c12-9-6-14-15(11(16)10(9)13)7-8-4-2-1-3-5-8/h1-6H,7H2 # SMILES : Clc1cnn(c(=O)c1I)Cc1ccccc1 # Smarts: Unknown # Reference code: TAWBAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 5.90867787 14.17737539 17.93448714 C 4.47932425 17.36421188 14.60766014 H 3.94832947 17.99920237 13.89847885 C 6.53218882 15.95380415 19.64679372 N 7.25970361 15.66122254 18.46484462 C 5.84194401 15.72546773 16.42803893 N 8.48811542 16.07993782 18.16496048 C 6.50761430 16.25571599 15.31567145 H 7.56337016 16.02824929 15.16264403 C 4.48752180 16.02434417 16.62245935 H 3.97288992 15.62429315 17.49582302 C 6.58971698 14.86134470 17.41764278 C 5.82994784 17.07100077 14.40924541 H 6.35626200 17.47479584 13.54431725 C 3.81033399 16.83931848 15.71491074 H 2.75583135 17.06488308 15.87369707 I 6.29149396 17.23157956 22.36628465 O 5.39232652 15.52852145 19.80495051 C 7.27747840 16.77800157 20.59784505 C 9.11554834 16.82915899 19.03661009 H 10.11876369 17.15159165 18.76514331 Cl 9.49739488 18.19975761 21.32379848 C 8.54142743 17.20935609 20.28183799 NAME = C17H14N2O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H14N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-9-12(11-18)6-7-15(13)21-17/h3-10H,1-2H3 # SMILES : N#Cc1ccc2c(c1)C(=CC(O2)(C)C)n1ccccc1=O # Smarts: Unknown # Reference code: SONYEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.47787480 35.53417957 38.11025075 C 23.25365235 33.42626674 37.55049458 C 23.33310410 34.26869048 39.94114159 H 23.75142898 36.10233960 37.52934568 H 23.80453127 33.36642838 36.60440677 H 23.03269842 32.40867328 37.89543277 H 22.30402054 33.94727822 37.37319220 H 23.96972982 34.73811398 40.70227991 H 22.42771172 34.88003449 39.82872376 H 23.04047437 33.26963813 40.29009300 O 25.25965238 33.32008277 38.80409319 O 27.39459279 36.48037514 36.33090135 N 26.03274542 37.37453888 37.96825104 N 30.97971880 35.92787376 41.23594319 C 25.68517800 36.04644144 38.38735536 C 26.66837267 35.26122754 39.12353920 C 27.86128043 35.77781460 39.62751766 C 28.78306531 34.94380335 40.27648056 C 28.50680198 33.56904282 40.40299981 C 27.31991299 33.04577575 39.91016432 C 26.39047991 33.88581494 39.28972988 C 26.96226425 37.49344370 36.87414578 C 25.47208673 38.45056188 38.60241580 C 29.99295648 35.48557178 40.80048800 H 28.09011588 36.83489821 39.50383035 H 29.22807099 32.92099311 40.89770295 H 27.08923922 31.98595957 40.00368129 H 24.78499667 38.20790760 39.41093597 C 27.27578300 38.86284159 36.53439665 C 26.70806001 39.92704821 37.18087673 C 25.77999463 39.73078155 38.23740568 H 27.98499999 38.99555538 35.71983313 H 26.97193068 40.94263167 36.88271806 H 25.32484374 40.56604728 38.76222202 NAME = C14H14N2S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H14N2S/c1-10-8-11(2)15-13(9-10)16-14(17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,15,16,17) # SMILES : Cc1cc(nc(c1)C)NC(=S)c1ccccc1 # Smarts: Unknown # Reference code: SOTYAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.36970506 50.30106138 30.20682098 C 39.33818963 49.95832888 31.56317513 N 38.35460691 50.02540905 29.27718414 C 37.13320550 49.42455161 29.34843682 C 36.49144134 49.28600285 28.00831732 C 37.25117448 48.98779415 26.86362954 C 36.63459705 48.84148994 25.62136690 C 35.25483409 49.00714946 25.50055404 C 34.49226114 49.30492794 26.63350310 C 35.10213744 49.43217647 27.87756356 S 36.37506065 48.86488014 30.71851461 H 38.46921615 49.45031784 31.97331937 H 38.62362352 50.38879993 28.36279195 H 38.32632662 48.82206235 26.94639514 H 34.77365557 48.89806665 24.52878804 H 33.41392081 49.43693272 26.54622461 H 34.51706688 49.64564779 28.77105516 H 39.47308421 49.77329744 34.20974153 N 40.39455187 50.94252519 29.62274562 C 41.50666663 50.97102362 31.74286075 C 41.44999851 51.27613875 30.37861242 C 42.56849127 51.99867085 29.68084186 H 42.95549193 51.39184191 28.85104266 H 43.39414232 52.22581286 30.36481008 H 42.20272869 52.93901392 29.24636662 C 40.44004827 50.29931018 32.35073232 C 40.48070121 49.93215594 33.80807710 H 42.38028759 51.26132431 32.32752799 H 40.97791857 50.70817636 34.40399909 H 41.04526980 48.99868204 33.95268022 NAME = C14H16O5S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H16O5S/c1-9-4-6-10(7-5-9)20(17)11-8-14(11,12(15)18-2)13(16)19-3/h4-7,11H,8H2,1-3H3/t11-,20+/m1/s1 # SMILES : COC(=O)C1(C[C@H]1[S@@](=O)c1ccc(cc1)C)C(=O)OC # Smarts: Unknown # Reference code: SSMTPX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.13900571 27.77741175 31.92692534 S 22.47039470 30.32733996 36.31154553 O 21.03578490 30.50913419 36.68994134 O 21.97104102 25.34563060 35.11993601 O 22.32114276 25.93293279 37.28528370 O 23.28525088 28.42861788 33.41504720 O 21.14196651 27.97555604 34.01083311 C 22.79619269 27.54579933 35.61888016 C 22.90506360 28.60165345 36.71591299 C 24.14377417 27.97878491 36.16864353 C 23.48600958 31.03792894 37.63673281 C 24.84684834 31.26992805 37.43186614 C 22.30063186 26.16775281 35.94776737 C 21.93274516 24.59864185 37.67299431 C 22.46936779 28.02247309 34.21647549 C 20.70239262 28.41182954 32.70773728 H 22.55182606 28.31852134 37.70773695 H 24.68593402 27.28451170 36.80666980 H 24.74704506 28.54764269 35.46103725 H 20.90125623 24.39482448 37.36188240 H 22.59828770 23.85562899 37.21681695 H 22.01799796 24.57750769 38.76270255 H 20.99491719 29.45471957 32.53645658 C 23.64031407 31.96443574 39.84859405 C 22.87177364 31.39433496 38.83429201 H 23.16289143 32.24120040 40.79016419 H 21.79992520 31.22905062 38.95017551 C 25.60169138 31.83630804 38.45680755 H 25.31522351 31.01421553 36.48051626 H 26.66714418 32.01387204 38.30151388 C 25.01319109 32.19310544 39.68005295 C 25.82866746 32.84178065 40.76633136 H 25.38642234 32.67360064 41.75614788 H 26.85760213 32.46002462 40.78091056 H 25.88792079 33.93038539 40.61498045 NAME = C14H12S8Si:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H12S8Si/c1-23(2,9-7-19-13(21-9)11-15-3-4-16-11)10-8-20-14(22-10)12-17-5-6-18-12/h3-8H,1-2H3 # SMILES : C[Si](C1=CS/C(=C/2\SC=CS2)/S1)(C1=CS/C(=C/2\SC=CS2)/S1)C # Smarts: Unknown # Reference code: SUHZOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 133, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 50.67207621 47.42923139 49.85960728 H 49.86004033 41.42164093 48.12180930 H 49.86005753 45.93837830 48.12179345 H 49.66501482 43.68001205 46.81993238 S 53.02373654 41.69916078 49.98864231 S 53.02374317 45.66083774 49.98864114 Si 51.99127771 43.68000039 47.76627858 C 52.08159432 40.44051366 50.78673918 C 52.08160848 46.91949696 50.78672753 C 51.76908227 42.15226601 48.83945838 C 51.76909120 45.20774099 48.83945113 C 50.70555060 41.31911485 48.79954468 C 50.70556359 46.04089672 48.79953525 C 53.72362665 43.67999733 47.04330009 C 50.68616830 43.68000038 46.41665216 H 54.49405932 43.68001021 47.82619947 H 53.87719038 42.78799549 46.42127354 H 53.87718307 44.57198556 46.42125207 H 50.80186266 42.79173844 45.78147153 H 50.80187727 44.56824939 45.78145618 S 53.82358210 40.43914533 52.91528076 S 53.82357660 46.92085086 52.91528633 S 51.48156499 38.63375593 52.77642834 S 51.48157864 48.72626174 52.77640883 C 52.41269473 39.91291954 51.99355396 C 52.41270528 47.44709043 51.99354355 C 53.31153672 39.66300296 54.39488928 C 53.31150414 47.69697402 54.39489623 C 52.24824956 38.84455928 54.33294650 C 52.24823137 48.51543511 54.33294020 H 53.90420310 39.84705303 55.28754336 H 53.90415161 47.51290873 55.28755987 H 51.85482457 38.26932508 55.16732861 H 51.85479223 49.09065962 55.16732235 NAME = C5H7NO:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C5H7NO/c1-3-4-5(7)6-2/h1-2H3,(H,6,7) # SMILES : CC#CC(=O)NC # Smarts: Unknown # Reference code: MTROLA10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.55388561 15.41663005 15.87392815 H 12.01912557 16.84501033 16.78823795 C 14.87638799 17.63070191 15.52416009 C 13.97220236 16.97418868 15.99933623 N 17.06765219 17.85333436 14.66390215 H 18.47276575 18.11963983 13.10836735 H 17.11324592 16.86002241 14.85745173 H 13.19207223 15.71543733 17.50344559 C 18.21229204 18.53300753 14.09325516 C 15.89521447 18.49976687 14.96055331 O 15.70752129 19.70126330 14.77359920 H 19.08912164 18.46064925 14.75237892 H 17.94284875 19.58789841 13.97514903 NAME = C16H16N2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H16N2/c1-13-12-16(14-8-4-2-5-9-14)18(17-13)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3/t16-/m1/s1 # SMILES : CC1=NN([C@H](C1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: SUKNIW01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.89716903 30.86993983 19.11906794 C 20.01135150 31.81833274 16.60339760 C 19.05966422 32.30288199 15.71311447 C 17.69794306 32.29170227 16.03104060 C 17.30205282 31.77931414 17.26654530 C 18.23828214 31.28472805 18.17276126 C 19.61043372 31.30015454 17.85187342 H 21.06950027 31.83370162 16.35550403 H 19.39084991 32.69985283 14.75284820 H 16.96030443 32.67429306 15.32700808 H 16.24569041 31.75555065 17.53571576 N 21.88812626 30.86338074 18.47024243 H 20.36504354 28.27271349 18.34219586 N 20.54838262 30.80888141 18.74916754 C 20.26182399 30.35262755 20.12407428 C 19.52154550 29.02750603 20.17591054 C 19.71760058 28.05302081 19.19155936 C 19.07263095 26.81983606 19.28251817 C 18.22386482 26.54683732 20.35723717 C 18.01989230 27.51690720 21.33994670 C 18.66467477 28.75073700 21.24663639 C 21.69077303 30.26523132 20.72465932 C 22.56398281 30.54805983 19.52436791 C 24.04912844 30.48909619 19.53139733 H 19.66146615 31.11452243 20.64668780 H 17.71641511 25.58466453 20.42392862 H 17.35067922 27.31600608 22.17669483 H 18.49574898 29.51170896 22.01137634 H 21.88773734 29.27562929 21.16019544 H 21.86204352 31.00658919 21.52012968 H 24.44625771 30.76833819 18.54950492 H 24.46941740 31.16813743 20.29011511 H 24.40660182 29.47779904 19.78201743 NAME = C14H20O3(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H20O3/c1-13(2)16-11-8-3-5-14(12(11)17-13)6-4-10(15)9(14)7-8/h3,5,8-12,15H,4,6-7H2,1-2H3/t8-,9-,10-,11+,12+,14-/m1/s1 # SMILES : O[C@@H]1CC[C@@]23[C@@H]1C[C@@H](C=C2)[C@H]1[C@@H]3OC(O1)(C)C # Smarts: Unknown # Reference code: SUMGEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.30279458 24.08211896 32.00616345 C 22.83684297 20.79341364 34.02390613 C 23.53621425 20.25338580 32.76725400 C 24.81725556 21.11421354 32.56873762 C 24.73492378 22.25060387 33.60669859 C 25.10061578 23.67207587 33.11834548 C 24.76255139 24.69485076 34.24818919 C 24.30521979 23.96040344 35.52604847 C 25.37482543 22.94180846 35.82942074 C 22.99455042 23.17044734 35.23821857 C 23.22520610 22.27627239 34.01254108 H 23.24536050 20.61122586 35.94043636 H 21.74072690 20.66271385 33.97202348 H 22.86447936 20.35394552 31.90378552 H 23.75281005 19.18545818 32.89015141 H 24.84898846 21.52667859 31.55242266 H 24.15766794 24.67728383 36.34336320 H 22.16637983 23.86682282 35.05946430 H 22.73943970 22.59533794 36.14311258 H 22.69339650 22.71108085 33.15218676 H 22.44221096 25.39249475 30.60118125 H 24.87171948 26.35186519 30.63128125 O 23.71358533 25.49498311 33.69730387 C 23.80941974 25.40568315 32.27142243 C 22.41266341 25.52911561 31.68881820 C 24.78092874 26.45530607 31.71973051 H 21.99564007 26.51954258 31.90765568 H 21.76215475 24.76420541 32.12811036 H 24.42137991 27.46569822 31.95177193 C 25.56927146 22.04581989 34.85092553 H 25.73220800 20.52398988 32.70797089 H 26.16726543 23.70995843 32.84560297 H 25.89566776 22.92024199 36.78607387 H 26.26408753 21.20935751 34.92173692 H 25.63596882 25.32309392 34.48791584 H 25.77977921 26.33515067 32.15844104 NAME = C11H12O3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H12O3/c1-13-10-6-5-9(12)8-4-2-3-7-14-11(8)10/h2-3,5-6,12H,4,7H2,1H3 # SMILES : COc1ccc(c2c1OCC=CC2)O # Smarts: Unknown # Reference code: TAXMUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.33558947 24.51697420 21.36990197 O 23.80966425 25.15596083 26.85837059 C 25.59756340 23.99510266 25.76183527 C 24.41418077 24.75933918 25.68550055 C 23.81303807 25.06698488 24.46214022 C 22.53504377 25.87040979 24.43654781 H 22.23625473 26.02269721 23.39409743 H 21.73009272 25.27119944 24.89901284 C 22.61006990 27.21319617 25.12866291 H 22.08975576 28.03040688 24.62412276 C 24.41821244 24.59689599 23.28376507 C 25.58517169 23.83877499 23.34613656 C 23.97392838 26.54554550 27.17119734 H 25.05244788 26.79414300 27.18988398 C 23.23264344 27.49556126 26.27803416 H 23.20955242 28.52621618 26.64501102 H 23.60652514 26.64707039 28.20378750 O 26.09104564 23.77413498 27.01933555 C 27.26970512 22.98817707 27.12325343 H 28.12276505 23.46026538 26.60774174 H 27.11952271 21.97367124 26.71852065 H 26.04898212 23.47685702 22.42615961 C 26.17463285 23.53520844 24.57645740 H 27.08836010 22.94560310 24.59306883 H 27.48899900 22.91980778 28.19361785 NAME = C16H18O6:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H18O6/c1-21-12(17)7-6-9-4-3-5-10-8-11(16(20)22-2)14(18)15(19)13(9)10/h3-4,8-9,18-19H,5-7H2,1-2H3/t9-/m1/s1 # SMILES : COC(=O)CC[C@H]1C=CCc2c1c(O)c(c(c2)C(=O)OC)O # Smarts: Unknown # Reference code: NIBYAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.42701531 28.33278406 38.41751983 C 35.20101181 30.52376458 38.04233069 C 32.78565343 29.72258291 38.18761258 C 32.97645128 28.58488995 37.18836303 C 31.68546646 28.15041361 36.53383863 O 30.56409115 28.37501126 36.94158604 O 31.94051966 27.43177501 35.40445410 C 30.77307721 26.92547075 34.72771000 H 36.19090444 27.54425423 37.67750347 H 32.00796465 29.44446928 38.91299515 H 32.41934202 30.61848273 37.66881606 H 33.69827538 28.84754759 36.40253031 H 33.39191780 27.69604292 37.69297653 H 30.20606865 26.25196657 35.38274952 H 30.11911173 27.74886224 34.41462306 H 31.15268505 26.38417725 33.85658773 C 35.54180957 28.16044625 39.61472682 C 34.50217813 28.96078113 39.86609804 C 34.08408087 30.08966522 38.96648586 H 35.76976781 27.33351675 40.29034105 H 33.87793804 28.78255183 40.74466189 H 33.81295047 30.95668688 39.59076444 C 35.13677479 31.78630188 37.44660544 C 36.14253731 32.22934676 36.57100633 O 34.08761810 32.62116956 37.71224993 O 35.98433303 33.46732618 36.04651283 H 34.25283605 33.44148710 37.20988006 H 36.78928414 33.60646917 35.46002473 C 37.24137315 31.39310278 36.28990759 C 37.30783178 30.12891575 36.90332464 O 39.28618205 31.05823930 35.15241369 H 38.16527401 29.49077071 36.69491813 H 41.04291992 30.73413646 34.19822202 H 37.47691115 28.15101003 38.69648833 C 38.26235865 31.90474821 35.37679303 O 38.20795354 33.02330256 34.84341204 C 40.30845524 31.54156676 34.25711481 H 39.88642880 31.75292872 33.26713663 H 40.76891976 32.45458122 34.65365426 NAME = C17H14N2O4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H14N2O4/c1-10-5-18-7-19(12(10)3-16-14(1)20-8-22-16)6-11-2-15-17(4-13(11)18)23-9-21-15/h1-4H,5-9H2 # SMILES : C1Oc2c(O1)cc1c(c2)N2CN(C1)c1c(C2)cc2c(c1)OCO2 # Smarts: Unknown # Reference code: SUXXAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 9.48293893 42.65841604 48.79617663 H 7.62222640 42.55626215 47.83089090 O 7.97994460 46.15620585 43.91667274 O 10.14072901 45.69310776 43.20071910 C 8.60149969 45.32090397 44.82440060 C 9.89976258 45.04364471 44.39295315 H 11.71401871 43.91204948 44.70725672 C 9.03854900 46.60448974 43.05737581 H 8.69225623 46.59406149 42.01658735 H 9.36010822 47.61649186 43.36872225 C 8.41221796 43.30358926 48.01705532 H 7.96186637 44.09552140 48.62987463 C 10.21152202 43.58413230 46.25014647 C 8.91527737 43.88510463 46.70605582 C 8.08363859 44.75272487 45.96642569 H 7.07175518 44.98168766 46.30155521 C 10.72172400 44.17270231 45.07084050 C 10.26706439 41.83737561 47.87462242 H 10.95409527 41.19908561 48.44518706 N 11.05118984 42.65841604 46.95306820 H 12.91190237 42.55626215 47.91835394 C 12.12191081 43.30358926 47.73218952 H 12.57226240 44.09552140 47.11937021 C 10.32260675 43.58413230 49.49909837 O 12.55418417 46.15620586 51.83257209 C 11.61885140 43.88510463 49.04318901 O 10.39339976 45.69310776 52.54852573 C 12.45049018 44.75272487 49.78281915 H 13.46237360 44.98168766 49.44768962 C 11.93262908 45.32090397 50.92484424 C 10.63436619 45.04364471 51.35629168 C 9.81240477 44.17270231 50.67840433 H 8.82011007 43.91204948 51.04198811 C 11.49557977 46.60448974 52.69186902 H 11.84187254 46.59406149 53.73265748 H 11.17402055 47.61649186 52.38052258 NAME = C6H6O3:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 # SMILES : OCc1ccc(o1)C=O # Smarts: Unknown # Reference code: SUYZUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.51664097 32.37058639 28.24481856 C 29.56538097 33.44695958 27.92610206 H 28.80516687 32.67370486 27.94795022 O 30.52267376 35.47155790 27.75536519 O 27.72935869 36.32955746 28.72876645 H 27.67954108 35.70846757 29.47299440 C 29.34277575 34.79290454 27.73252588 C 28.09497821 35.58563773 27.55991367 H 27.28906561 34.89970294 27.24716305 H 28.22960100 36.33508483 26.76891384 O 33.29476261 36.13380695 27.91425946 C 32.89981235 34.98545979 28.03406894 H 33.60552260 34.13540085 28.21111993 C 31.51476334 34.55122463 27.96822208 NAME = C16H18O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H18O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15-18H,1-2H3/t15-,16+ # SMILES : COc1ccc(cc1)[C@H]([C@H](c1ccc(cc1)OC)O)O # Smarts: Unknown # Reference code: TABHUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.78612611 29.17148515 35.21244398 C 13.47557413 29.40499877 34.81836184 C 21.30620004 29.24208442 36.26727734 C 19.98593687 29.49038150 35.88729465 H 15.36423636 28.39053387 34.71650458 H 13.00844399 28.81684354 34.02930238 H 21.86641896 28.45580272 35.76570713 H 19.54246950 28.89335811 35.08932259 H 24.11116119 29.01949577 36.06305307 H 17.14059292 28.70354101 36.21017574 C 21.88795848 30.00737398 37.28669265 C 23.96897597 28.84124595 37.14117312 C 16.82002542 29.67347355 36.63493108 O 23.16976012 29.85548772 37.73946149 O 16.99432932 29.67895348 38.05804985 H 23.53256189 27.84045557 37.28973276 H 24.93906585 28.89023408 37.64568860 H 16.28549674 29.13214444 38.43104328 C 12.72519393 30.41262480 35.44090167 C 10.64417542 31.57875254 35.58641575 C 17.79312773 30.74653016 36.09266472 O 11.44339265 30.56450962 34.98813128 O 17.61882384 30.74105117 34.66954549 H 11.08059256 32.57954208 35.43785961 H 9.67408858 31.52976699 35.08189410 H 18.32766305 31.28785144 34.29655213 C 19.22605415 30.49159651 36.49976647 C 19.82702882 31.24851770 37.51514852 C 21.13758071 31.01500294 37.90923045 C 13.30694989 31.17791240 36.46031981 C 14.62721328 30.92961648 36.84030269 H 19.24892096 32.02947195 38.01108596 H 21.60471228 31.60315967 38.69828793 H 12.74672909 31.96419166 36.96189181 H 15.07067910 31.52663846 37.63827667 H 10.50198281 31.40050217 36.66453477 H 17.47256108 31.71646294 36.51741971 NAME = C15H14FNO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H14FNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,12-14,18H,7H2/t8-,9+,12-,13+,14+/m1/s1 # SMILES : Fc1ccc(cc1)N1[C@@H](O)[C@H]2[C@@H](C1=O)[C@@H]1C[C@H]2C=C1 # Smarts: Unknown # Reference code: TABNER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.18237882 30.61612196 34.70611176 F 40.17153343 25.66414743 29.33937067 C 40.82307819 27.42607900 30.78538630 H 41.43758218 27.84656848 29.99098571 C 40.10042616 26.26209132 30.55626792 H 38.75100690 24.78117596 31.33718436 O 40.47998523 30.28442560 33.80925692 O 40.55553649 26.32194946 35.82231691 H 40.61390384 25.69827392 35.07912953 N 39.89427034 28.08789696 34.33732267 C 40.15457291 29.42881540 34.61916974 C 39.55748632 27.28986514 35.51936269 H 38.58772818 26.79005312 35.36064974 C 39.48683167 28.29169913 36.67708258 H 40.15298500 27.93125913 37.46948994 C 38.06307754 28.60143825 37.26624196 H 37.70063205 27.84297603 37.96814294 C 37.14942322 28.93747532 36.10021865 C 37.53989426 30.12523739 35.60833901 C 38.71383278 30.60047061 36.44211619 H 38.96032898 31.66384197 36.37926333 C 39.92854479 29.65152080 36.10060009 H 40.85006620 30.04903963 36.54555215 C 38.32707773 30.02062203 37.82172634 H 37.42414620 30.48606712 38.23637046 H 39.14162537 30.05946019 38.55943178 C 39.96039092 27.49050970 33.05511895 C 40.75805770 28.03771316 32.03459915 H 41.31045626 28.95255180 32.22248295 C 39.30951182 25.69240591 31.54384717 C 39.24044856 26.31176661 32.79107191 H 38.59804248 25.86965995 33.55082582 NAME = C19H24O6:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H24O6/c1-9(2)16(21)24-15-14-11(4)17(22)25-19(14,23)8-12-13(20)7-6-10(3)18(12,15)5/h8-10,15,23H,6-7H2,1-5H3/t10-,15+,18+,19+/m0/s1 # SMILES : CC(C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C=C2[C@@]1(C)[C@@H](C)CCC2=O)C # Smarts: Unknown # Reference code: NITTIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.93974114 45.58432679 47.74081198 H 49.20622657 44.36341084 45.72300519 C 49.73215375 41.69525983 46.00836365 H 49.24133119 41.57080426 45.03693391 H 49.09155155 42.31835290 46.64401548 H 49.81832268 43.04896033 43.41874167 C 52.07078081 40.40485615 42.92661243 C 51.20015617 39.69365652 41.90459928 H 50.25365324 39.43543248 42.40034591 C 51.89802306 38.41019837 41.43370258 H 52.86891743 38.64286523 40.97797603 H 51.27818768 37.89627024 40.68740608 H 52.07092321 37.71650829 42.26693646 C 50.90838955 40.64941216 40.73582273 H 50.28293660 40.14621949 39.98689322 H 51.84213613 40.96287005 40.25096124 O 53.21832165 40.75441332 42.75319681 C 52.56459653 40.25435212 46.14542614 C 53.36414043 40.81610118 47.28972880 C 52.34900105 38.94345657 46.34415887 C 52.98470295 38.58002408 47.64449329 C 51.61767874 37.90674293 45.56145321 H 50.82403398 38.33970469 44.94625557 H 51.19290924 37.15991879 46.24370985 H 52.31149783 37.36877544 44.89792568 O 53.01191918 37.51087143 48.20115622 O 53.53783801 39.72106803 48.20737654 O 51.37401892 40.62355623 44.08313965 H 51.54540028 43.01114621 42.99741391 H 50.37680287 41.54940110 41.07190940 C 51.01853787 43.76553649 48.01377758 C 50.67927736 44.99062897 47.18880766 H 51.61008957 45.58707571 47.17539224 C 50.25445099 44.69842097 45.74870490 H 50.28436387 45.63013185 45.16580004 C 51.14873144 43.65695742 45.06166192 H 52.18904546 44.02611682 45.11616367 C 51.14580758 42.30649953 45.86136401 C 52.08866279 41.26258668 45.16428827 H 52.96370594 41.78474766 44.74454274 C 52.59728603 41.92851999 47.93617927 H 52.84634864 42.20230173 48.96387784 C 51.64208433 42.60682378 47.27744856 C 50.78470947 43.54658044 43.57551958 H 50.70786316 44.55475432 43.14586077 O 50.86725240 43.74233500 49.22554799 O 54.62537595 41.24980973 46.81662642 H 55.08650154 41.68549801 47.55367966 NAME = C8H14N2O:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H14N2O/c11-6-7-2-3-8-9-4-1-5-10(7)8/h7,11H,1-6H2/t7-/m0/s1 # SMILES : OC[C@@H]1CCC2=NCCCN12 # Smarts: Unknown # Reference code: TAYVAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.11568010 25.22805522 17.68317631 H 16.90881467 22.81289921 15.56518644 H 15.61084662 22.45129454 17.55145403 C 17.27391720 22.77782684 18.85745660 C 17.72466825 23.22302316 21.09408832 C 19.07530274 23.78479141 20.63339829 C 18.90857672 24.57679084 19.33477924 C 18.20584649 23.90700924 16.96438864 C 17.50773587 22.61823752 16.46196895 C 16.65624005 22.12303133 17.64292324 C 17.59835794 25.21060667 16.42712224 N 18.07638871 23.81656107 18.41537692 N 17.04516233 22.42946907 20.07275239 H 19.27732031 23.90987160 16.68724928 H 17.06299951 24.05086040 21.41207307 H 17.86474540 22.59126616 21.98321419 H 19.52094353 24.42665733 21.40575822 H 19.76971265 22.94831019 20.46141531 H 19.88516842 24.76072531 18.85760400 H 18.46394117 25.56659161 19.54075067 H 18.26993554 21.87314448 16.20014090 H 16.64742571 21.03374679 17.75734234 H 17.68502032 25.23190576 15.33151519 H 18.17010634 26.07337515 16.81977899 NAME = C18H17NO3(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H17NO3/c1-22-17(21)18-7-6-16(20)19(18)11-15-9-13-5-3-2-4-12(13)8-14(15)10-18/h2-5,8-9H,6-7,10-11H2,1H3/t18-/m1/s1 # SMILES : COC(=O)[C@@]12CCC(=O)N2Cc2c(C1)cc1ccccc1c2 # Smarts: Unknown # Reference code: TAMKUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.47564541 65.08928072 63.66114523 C 61.21952160 63.80074886 58.05289735 C 62.51109608 63.34023596 58.40571086 C 62.94538669 63.42007863 59.71077903 H 63.94050950 63.06598079 59.98474930 H 63.16190080 62.92150841 57.63818324 H 60.88766298 63.73186331 57.01699813 O 61.37258230 62.20181770 65.44250111 C 60.39011239 63.13392475 65.42233472 O 59.20611229 62.87552182 65.42461933 H 61.58058568 64.09397027 67.51910662 C 62.51499081 64.06297403 62.07287175 C 62.11068719 63.96500071 60.72131560 H 63.50696044 63.69976084 62.35110759 C 60.91622595 60.83179496 65.45275119 H 61.82386202 60.22307667 65.47820694 H 60.33254660 60.61850596 64.54924110 H 60.29456901 60.63940862 66.33560760 C 60.38437927 64.33284436 59.01067659 H 59.38846457 64.68706551 58.74026782 C 60.97937784 64.56556985 65.44508063 N 59.95869863 65.52875793 65.07749780 C 59.36741856 66.18243453 66.13149929 C 60.05582563 65.69935997 67.40578719 C 61.30742259 64.96579271 66.91429626 H 62.17343319 65.64166082 66.89806571 H 60.26662879 66.54402285 68.07059048 H 59.35575157 65.03221248 67.92968691 C 59.44136436 65.61958742 63.72507766 C 60.39170710 65.05722432 62.69159334 C 61.69491849 64.60286352 63.04528330 C 62.15899801 64.71335008 64.47680431 H 62.59716174 65.70882044 64.65597541 H 62.93512997 63.96849982 64.68981556 C 60.80177420 64.43093305 60.36425410 C 59.97181257 64.96092979 61.37868112 H 58.96784668 65.29686910 61.10834083 H 59.22726054 66.68028990 63.52486995 NAME = C14H12N4(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12N4/c1-11-7-9-13(10-8-11)18-16-14(15-17-18)12-5-3-2-4-6-12/h2-10H,1H3 # SMILES : Cc1ccc(cc1)n1[n]nc([n]1)c1ccccc1 # Smarts: Unknown # Reference code: TAMNIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 19.21313082 24.51752301 20.68391503 N 20.21024674 24.21337368 19.89506308 N 19.78743594 26.39356611 19.60454613 C 17.90827625 26.58133294 21.20899407 C 17.70469187 27.95006986 20.97137835 H 18.33878660 28.46660600 20.25213711 C 16.70147151 28.63616904 21.65064459 H 16.54995802 29.69864504 21.46059880 C 15.89135098 27.96792862 22.57237859 H 15.10685255 28.50760024 23.10267262 C 16.09048243 26.60631194 22.81154265 H 15.46127759 26.08042501 23.52944421 C 17.09204854 25.91353889 22.13575910 H 17.25465672 24.85201824 22.31582169 C 18.95760086 25.84923418 20.50400920 C 21.59187690 25.42617970 18.30378520 C 21.87400602 26.64254061 17.68146579 H 21.28666201 27.52280452 17.93136557 C 22.90792188 26.70338360 16.74943829 H 23.12643700 27.65592148 16.26521603 C 23.66880670 25.57435005 16.42316339 C 23.35953746 24.36622893 17.06807568 H 23.93662336 23.47032505 16.83463597 C 22.33338789 24.27943883 18.00121570 H 22.10041723 23.34003223 18.49674174 C 24.77983320 25.64388858 15.41088858 H 24.93349610 26.66853263 15.05209847 H 24.56137515 25.01173955 14.53789235 H 25.72928220 25.28800249 15.83521491 NAME = C20H19NO3S2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H19NO3S2/c1-13-4-8-15(9-5-13)18(22)17-12-21-20(19(17)25-3)26(23,24)16-10-6-14(2)7-11-16/h4-12,21H,1-3H3 # SMILES : CSc1c(c[nH]c1S(=O)(=O)c1ccc(cc1)C)C(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: NOHCUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.03765402 23.42650677 31.76933788 O 16.29584689 21.97757315 29.71288673 H 18.64316792 22.14900748 28.82167301 S 16.90466051 24.33027651 26.98372062 O 15.76362946 27.35202217 26.20308593 C 13.51596808 27.79283569 26.80518229 C 14.84196395 27.12301268 26.98732307 C 13.48605732 29.05204063 26.18367143 H 14.43057215 29.50489184 25.88350990 C 12.30071325 27.19338979 27.16420299 C 11.09127803 27.84128286 26.91443798 C 11.05754848 29.10725636 26.31820986 C 12.27996300 29.70093975 25.95852578 H 12.27788241 30.68666091 25.48971169 C 18.27763634 25.52071660 26.87445717 H 17.89536784 26.50029699 26.57051012 H 18.94820064 25.12329714 26.10268152 H 18.81564770 25.57321184 27.82817714 C 9.75553184 29.81324426 26.05527179 H 9.72927226 30.79516715 26.54921958 H 8.89982737 29.23000738 26.41577687 H 9.61309928 29.99260537 24.97968369 N 14.84343268 25.34458946 30.18528572 H 14.60336649 25.17269828 31.15749270 C 14.38480846 26.32600968 29.36903051 H 13.66804223 27.06100702 29.71667778 C 15.01619072 26.20403659 28.13048887 C 15.75065648 24.56376187 29.50888698 C 15.90401583 25.07100428 28.22250481 C 18.24268084 23.63379768 30.32399956 H 12.29661771 26.19866141 27.60892800 C 19.06446118 22.94249366 29.43478808 H 10.15433120 27.35011623 27.18177465 C 18.74906403 24.66474670 31.12071640 H 18.09482083 25.18714909 31.81745073 C 20.09280140 25.00530425 31.01454662 H 20.49192820 25.80990546 31.63383686 C 20.94423913 24.33065534 30.12330270 C 20.40995556 23.29599873 29.34419065 H 21.05631678 22.76015736 28.64795028 C 22.39854929 24.70262668 30.02749691 H 22.87390331 24.24905393 29.14978664 H 22.94840831 24.36220212 30.91761659 H 22.53020897 25.79124384 29.96512448 NAME = C17H17BrN4O4S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H17BrN4O4S/c1-11-16(17(21(2)19-11)14-5-3-4-6-15(14)18)20-27(25,26)13-9-7-12(8-10-13)22(23)24/h3-10,16-17,20H,1-2H3/t16-,17+/m0/s1 # SMILES : C[C]1[N]N([C@@H]([C@H]1NS(=O)(=O)c1ccc(cc1)N(=O)=O)c1ccccc1Br)C # Smarts: Unknown # Reference code: CIJCUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.83721551 11.31885552 22.06248976 H 24.84401578 9.16732846 21.32097333 C 22.34102447 15.03430392 25.22461641 H 21.59237514 15.70665863 24.79293745 Br 28.27545833 13.39168542 23.26842848 S 25.34035346 12.75934507 26.84291379 O 24.00909597 12.28597877 27.15424948 O 27.83602635 7.26161429 24.01193511 O 29.69683114 8.32361382 24.44603624 N 25.18999310 13.77284648 25.54584624 N 23.93375857 13.92527424 22.15548175 N 28.47131376 8.19999889 24.49740185 C 24.32857287 13.47667031 24.41127485 H 23.86471870 12.49252612 24.59725587 C 23.21304695 14.48244060 24.15676633 C 25.03732608 13.50388766 23.03941746 H 25.79920765 14.31102134 23.07493673 C 24.32699451 14.55235772 20.90465431 H 24.88505710 13.82636535 20.30041379 H 23.42162695 14.84516682 20.36349608 C 25.70093948 12.22377724 22.60153783 C 24.91529793 11.16542663 22.11768102 C 25.48205830 9.96868184 21.69188231 C 26.86756291 9.80254972 21.73006354 H 27.32523015 8.87005366 21.40193669 C 27.67502374 10.83416022 22.20384365 H 28.75624955 10.71670672 22.24563101 C 27.08751303 12.02434015 22.63473663 C 26.27209073 11.34877057 26.25112593 C 25.58916539 10.26121259 25.69756708 H 24.50145904 10.24142627 25.70773589 C 26.31179350 9.21057853 25.14491115 H 25.81989236 8.35757763 24.68541712 C 27.70293544 9.27409142 25.16424963 C 28.39500629 10.33445357 25.74526997 H 29.48209020 10.33270120 25.74131987 C 27.66867661 11.38358712 26.29710262 H 28.17473885 12.22977428 26.75717768 H 26.01405033 14.34642616 25.37588896 O 26.16663790 13.47003206 27.79243951 N 23.03451602 14.69177752 22.89717984 H 22.93337793 15.57995175 25.97265635 H 24.95759071 15.44893276 21.05967705 NAME = C17H21Cl4NOS:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H21Cl4NOS/c1-13(2)16(19,20)14(3,4)17(13,21)24(23)22-10-15(18,11-22)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3/t24-/m0/s1 # SMILES : Cl[C@@]1(CN(C1)[S@@](=O)C1(Cl)C(C)(C)C(C1(C)C)(Cl)Cl)c1ccccc1 # Smarts: Unknown # Reference code: NOHWEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 45.25765263 50.45577110 40.99247820 C 48.17151871 49.49091667 41.69574154 H 47.67288694 49.28583444 40.73553522 H 48.37383178 48.55944972 42.23184572 C 45.18928066 49.48017080 43.52146648 C 43.66690417 49.62288478 43.93559699 C 44.14086738 49.36081303 45.42103719 C 45.65417085 49.60368416 45.02709942 C 42.67813515 48.63612623 43.32790240 H 41.70066240 48.75295739 43.81439639 H 42.99423961 47.59609455 43.43611274 H 42.56045914 48.85413938 42.25860550 C 46.68696895 48.59639170 45.51551397 H 47.65393999 48.81979487 45.04557293 H 46.41530216 47.56343939 45.28556768 Cl 43.81782656 47.68218504 45.98448927 H 46.80583299 48.69049499 46.60308306 S 45.77375499 50.82729269 42.33863349 N 47.44242673 50.52160873 42.49802902 C 48.34752049 51.59555080 41.99242517 H 48.68953129 52.29735231 42.76192289 H 47.93969624 52.13986363 41.12554607 C 43.10438966 51.03797364 43.71472579 H 42.97140341 51.20930141 42.63864004 H 43.72677775 51.84190853 44.11819312 H 42.12098953 51.10990723 44.19458374 C 46.15662823 51.00550746 45.42054090 H 45.52521243 51.82888843 45.07382815 H 47.16577812 51.14902715 45.01924210 Cl 43.44866447 50.44272902 46.68497206 H 46.20543917 51.06494850 46.51445389 Cl 50.57619637 50.20367954 42.86388172 C 50.92328664 49.62168060 38.20177765 H 51.07198312 48.74097466 37.57741729 C 50.25312670 49.50179111 39.41831598 H 49.88795342 48.52593061 39.73989698 C 49.33883862 50.49373416 41.54250070 C 50.05002930 50.62421253 40.23010813 C 50.53478440 51.86808556 39.80634581 H 50.39466160 52.74823086 40.43515807 C 51.20407526 51.98861667 38.58992480 H 51.57382578 52.96251700 38.26984796 C 51.39921701 50.86544265 37.78381479 H 51.92011905 50.95984408 36.83133788 NAME = C14H16N2O4S(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H16N2O4S/c1-3-11-5-6-12(4-2)15(11)21(19,20)14-9-7-13(8-10-14)16(17)18/h3-4,7-12H,1-2,5-6H2/t11-,12-/m0/s1 # SMILES : C=C[C@H]1CC[C@@H](N1S(=O)(=O)c1ccc(cc1)N(=O)=O)C=C # Smarts: Unknown # Reference code: TARDIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.56987536 40.43992838 34.25648941 C 30.25090462 42.76918121 33.78791068 O 30.39745347 39.60611521 36.41967790 N 30.61695925 39.32999126 35.23910876 C 30.28320423 41.72691356 34.70874094 H 30.08889801 41.89157561 35.76586891 S 30.52796023 43.84551230 31.25521449 O 30.12227615 43.28073617 29.98790763 O 29.84448912 44.97970018 31.83897878 H 30.02972974 43.78646642 34.10186666 C 33.08960482 41.72229157 28.72055602 C 30.76487028 41.20087974 31.99277392 C 30.80652434 40.15739842 32.91263741 H 33.20090750 42.43128531 31.21518749 H 30.91412334 41.01409544 30.93040548 H 31.00844881 39.13325767 32.60809282 H 32.98219303 41.48221785 27.66403667 H 33.31134425 40.89259779 29.39543087 O 30.87646588 38.20347037 34.81250654 N 32.12185536 44.27661807 31.13063895 C 33.16478827 43.35309042 30.60888702 C 34.47852365 44.16241372 30.83594479 C 34.03462383 45.58047987 31.21808345 C 32.69799978 45.37516498 31.95062222 C 32.95568144 42.96916684 29.17299356 C 32.87000075 45.02769461 33.40543381 C 32.32805756 45.73164190 34.40042920 H 32.04574934 46.25133587 31.86132873 H 32.71645571 43.78851156 28.49025502 H 33.48023082 44.14831184 33.63474474 H 35.05807860 43.69633060 31.64312127 H 34.76684301 46.10419912 31.84381285 H 31.69794904 46.60032056 34.20131676 H 35.10530995 44.14564838 29.93739085 H 33.85553146 46.18654735 30.31983304 H 32.48858124 45.46437126 35.44466549 NAME = C14H12N2S4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H12N2S4/c1-7-8(2)18-13(17-7)11(5-15)12(6-16)14-19-9(3)10(4)20-14/h1-4H3 # SMILES : N#C/C(=C\1/SC(=C(S1)C)C)/C(=C\1/SC(=C(S1)C)C)/C#N # Smarts: Unknown # Reference code: TARKAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.02390495 38.80459170 31.09216125 H 26.21851896 40.16311955 36.05339330 H 26.17353498 41.72674861 35.22024151 H 26.58166046 41.65266878 36.94464708 S 35.12627059 40.17033106 32.45369393 S 28.50277378 40.17006944 34.12811788 S 32.81852388 41.08609848 30.92802099 S 30.81089642 41.08652791 35.65279591 C 34.38547957 42.13418002 28.91610100 C 29.24449133 42.13422915 37.66535744 H 33.82597984 41.56132487 28.16262177 H 35.40236479 42.28262059 28.53765589 H 33.90946270 43.12197702 28.99836290 H 29.71926340 43.12259096 37.58270906 C 36.91974325 41.14455112 30.59909632 C 26.70978570 41.14428147 35.98319493 C 35.46905423 41.00114249 30.94547725 C 28.16037665 41.00104004 35.63635467 C 34.39757342 41.42352841 30.23497663 C 29.23204697 41.42357512 36.34648048 C 33.39153263 40.30665792 32.37206489 C 30.23750125 40.30672629 34.20907474 C 32.54960021 39.82948217 33.36121534 C 31.07923591 39.82960553 33.21971794 C 33.12678227 39.26169537 34.52320262 C 30.50187747 39.26215711 32.05765252 H 29.80533541 41.56199696 38.41829931 H 28.22777319 42.28138584 38.04475492 H 37.41163851 40.16353309 30.53141279 H 37.45525825 41.72911878 31.36096742 H 37.04804060 41.65073161 29.63649834 NAME = C6H6N4S6:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H6N4S6/c1-9-5(11)13-3(7-9)15-16-4-8-10(2)6(12)14-4/h1-2H3 # SMILES : S=c1sc(nn1C)SSc1sc(=S)n(n1)C # Smarts: Unknown # Reference code: TBMTZT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 150, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.61356014 40.06875634 48.74134472 N 31.52435990 40.35513463 50.09498851 N 31.70474942 39.36092706 50.98502944 C 31.91917699 38.22124266 50.37620043 C 31.29017494 41.70058749 50.59864916 S 32.25985322 36.77782196 51.29875455 H 31.22670947 41.63250122 51.68704286 S 31.46113995 41.13978877 47.50124083 H 30.35984298 42.09894249 50.17671546 H 32.11425301 42.36053282 50.29746053 S 34.72661167 38.33088763 53.90531399 C 35.03415927 40.06557169 53.79521900 N 35.11434771 40.35207722 52.44099291 N 34.92945731 39.35770771 51.55209770 C 34.71949755 38.21785949 52.16216687 C 35.34300353 41.69790696 51.93578236 S 34.37378301 36.77426185 51.24174411 H 35.40638520 41.62892078 50.84745035 S 35.19413138 41.13658511 55.03440962 H 36.27177475 42.10021124 52.35726574 H 34.51636769 42.35501880 52.23627517 NAME = C16H24N2O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H24N2O3/c1-15-7-4-8-16(2,14(20)21-3)12(15)6-5-11-10(15)9-13(19)18-17-11/h10,12H,4-9H2,1-3H3,(H,18,19)/t10-,12+,15+,16-/m0/s1 # SMILES : COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC1=NNC(=O)C[C@H]21)C # Smarts: Unknown # Reference code: NUBKAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.54685051 31.63769802 37.00977482 N 24.17064325 30.29627739 36.15984119 N 25.38554838 30.01808564 35.56691626 C 27.36413180 30.74535872 34.43203439 C 26.12950019 31.01432625 35.22801818 H 23.57687218 29.48489250 36.29709062 H 26.44754308 30.82172170 32.47188857 H 27.52591310 29.66406673 34.34706086 H 28.24149677 31.18367500 34.93844798 C 24.14768982 33.39437273 29.15897351 H 23.56011538 34.24710780 28.80793772 H 24.71959672 32.95059512 28.33515329 O 25.03280353 33.92707482 30.16454664 O 25.89769515 31.85391478 30.37897256 C 25.31364247 34.62981485 34.17679751 C 25.29693342 35.41466496 32.86608525 C 26.54712743 35.13801438 32.03448058 C 26.82491092 33.64306699 31.76149849 C 26.79913376 32.87048781 33.13072001 C 27.19598743 31.38629631 33.04070686 C 25.77791914 32.46885869 35.39824570 C 25.50301951 33.10880019 33.98452459 C 24.68077102 32.64920856 36.46291605 C 23.68161893 31.51564529 36.55938438 C 28.23147889 33.53836762 31.12355511 C 25.87744176 33.01906773 30.72362268 C 24.23756905 32.48682032 33.36649620 H 24.38401759 34.82721083 34.72979561 H 26.13789779 35.00365242 34.80963045 H 24.39640754 35.17339274 32.28465444 H 25.23521905 36.49060183 33.08705055 H 27.42562596 35.52564291 32.57835311 H 26.50664292 35.68491697 31.08333520 H 27.60454683 33.37228614 33.70357406 H 28.13742635 31.28362281 32.48616874 H 26.68478217 32.98022995 35.76409846 H 25.15302877 32.70559356 37.45707702 H 24.11492335 33.57993631 36.34839490 H 28.45128524 32.52483540 30.77244747 H 28.99627664 33.83460628 31.85503063 H 28.30698612 34.21746094 30.26305929 H 24.34527881 31.40919384 33.19413694 H 23.97800111 32.94923040 32.40753142 H 23.37283845 32.63642906 34.02729252 NAME = C18H16O3PSe:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16O3PSe/c23-22(19-16-10-4-1-5-11-16,20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15,22H # SMILES : [Se]P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: TAXTUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.24776488 26.08701384 35.40243316 C 30.20347908 26.45605097 38.64164049 C 30.98991253 24.48700028 39.76594957 H 31.13659663 23.40735570 39.78810434 C 30.38560599 25.07513998 38.65398896 H 30.05466734 24.48100640 37.80381488 C 30.93621060 25.88968950 34.19635777 C 30.33643968 26.26728227 32.99722196 P 30.32324957 27.48874335 36.21068292 O 29.53991546 27.05381852 37.56011712 O 29.12913844 28.28659714 35.46147205 C 30.60675942 27.25758279 39.70614202 H 30.45635978 28.33424616 39.65172128 H 29.36284895 26.75431309 33.01251590 C 28.88822607 29.64831401 35.69621709 C 29.42127863 30.58468583 34.81459159 H 30.06167643 30.24900342 34.00096500 C 29.12919694 31.93483524 35.00936720 H 29.54323943 32.67706892 34.32740124 C 28.31707321 32.33469394 36.07247829 H 28.09257904 33.39049864 36.22030260 C 27.79227460 31.37976123 36.94551521 H 27.15585748 31.68729214 37.77499613 C 28.07484711 30.02546539 36.76224471 H 27.67416026 29.26391066 37.42918271 C 32.25112855 25.37716701 31.81034898 H 32.76793066 25.17563508 30.87265377 C 31.00471673 26.00633641 31.80019590 C 31.20826091 26.65565416 40.81161650 H 31.53072449 27.27325448 41.64947484 C 31.40139895 25.27315929 40.84398318 H 31.87212445 24.80823316 41.70956877 C 32.17819455 25.26140917 34.22812345 H 32.61717250 24.99264434 35.18720229 C 32.83404435 25.00595189 33.02363202 H 33.80798484 24.51737374 33.03628793 Se 32.15987446 28.41844524 36.39737335 NAME = C14H22O2(3):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H22O2/c1-10-9-14(16-12(10)15)7-5-11(6-8-14)13(2,3)4/h11H,1,5-9H2,2-4H3/t11-,14+ # SMILES : C=C1C[C@]2(OC1=O)CC[C@H](CC2)C(C)(C)C # Smarts: Unknown # Reference code: TBMYOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.28539691 34.49935863 37.55316283 C 41.94146973 34.54095067 39.00864246 C 43.15976026 35.00956522 39.74435893 C 44.30393546 34.80969892 38.72411251 C 45.28433344 35.97750801 38.66365913 C 45.05410431 33.48929104 38.93550491 O 41.56307442 34.30304292 36.60388741 C 40.73713915 34.18897890 39.46542849 H 43.34353214 34.46622516 40.67975004 H 43.06510572 36.07828234 39.99589933 H 45.69832894 36.11491030 39.67702235 H 45.73066197 33.16708847 36.91547476 H 44.33680836 32.65458582 38.90334078 H 45.47519946 33.50495587 39.95474719 H 40.49226271 34.20442819 40.52718123 H 39.96430791 33.87601647 38.76313721 H 44.72920679 36.89598403 38.42064670 C 48.01376289 34.09581776 35.49883901 H 47.34840345 33.23941647 35.32644564 H 47.50385071 34.99658860 35.13195729 H 48.90617146 33.94779607 34.87419813 C 46.42150750 35.75707294 37.66021673 C 47.18177731 34.44274063 37.91657161 C 46.17609985 33.27661006 37.91565233 C 48.41800660 34.22384930 36.97939447 C 49.39574998 35.40607562 37.12878334 C 49.16591198 32.94472867 37.40439320 H 45.99867028 35.75069225 36.64434490 H 47.10234685 36.61675913 37.71190914 H 47.60185341 34.50604406 38.94026091 H 46.67910423 32.32745504 38.14223623 H 49.66134538 35.57376907 38.18335028 H 50.32629248 35.20277875 36.58037879 H 48.98325963 36.34220394 36.73097924 H 49.42243361 32.96949363 38.47409004 H 50.10381900 32.84574679 36.84001818 H 48.57879108 32.03615839 37.21859027 NAME = C22H22O2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H22O2/c1-15-8-2-7-13-20(15)24-22(23)21-18-11-5-3-9-16(18)14-17-10-4-6-12-19(17)21/h3-6,9-12,14-15,20H,2,7-8,13H2,1H3/t15-,20-/m1/s1 # SMILES : C[C@@H]1CCCC[C@H]1OC(=O)c1c2ccccc2cc2c1cccc2 # Smarts: Unknown # Reference code: NUKNAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.96961411 11.17947451 16.25349368 C 6.80577232 10.92999762 15.28725516 C 5.49389478 10.70598610 16.04574361 C 5.63469030 9.58224185 17.07681084 C 6.79052379 9.82198496 18.06481245 C 6.92731951 8.67547373 19.06908984 H 8.39429528 9.12327933 16.77784143 H 7.02747588 10.04372460 14.66940782 H 6.71262382 11.77588101 14.59094759 H 5.20447568 11.63876380 16.55876459 H 4.68084113 10.47413026 15.34210698 H 4.69932698 9.45969201 17.64339268 H 5.80369943 8.62395020 16.55454081 H 6.57763374 10.75231484 18.62164260 H 7.71130652 8.87895946 19.80883196 H 7.17689512 7.73262077 18.55883221 H 5.98515541 8.51929449 19.61220737 O 10.69029347 9.24592001 17.05615154 O 9.12441515 10.39732602 18.24722419 C 10.84142293 8.21825462 20.32196017 C 11.05377853 7.40599913 21.40757773 C 11.30582147 10.34064858 19.11213491 C 13.08279629 11.09937753 21.15640411 C 11.50705928 9.47527751 20.20388472 C 12.41853809 9.87191977 21.25289567 C 11.97458120 11.57517415 19.01787028 C 10.37058908 9.92276433 18.01377399 H 10.16325282 7.89921002 19.53070091 H 11.10813235 12.18903003 17.11670680 H 7.81710551 12.12867327 16.79258425 H 8.91755861 11.26597563 15.70343819 C 11.94746246 7.79815712 22.44150237 C 12.61095046 8.99612495 22.36249487 H 10.53679062 6.44917787 21.47863070 H 12.10442854 7.13977527 23.29569959 H 13.30069558 9.30145338 23.15070881 C 13.56454322 13.21096263 19.96913856 C 13.35782836 14.04216358 18.89778411 C 12.45965692 13.66450739 17.86222460 C 11.78930899 12.46848022 17.92033035 C 12.88820134 11.95890073 20.07004041 H 14.25383010 13.49387210 20.76607454 H 13.88234143 14.99537930 18.83421878 H 12.30627201 14.33217152 17.01455342 H 13.77062189 11.39499311 21.95122526 NAME = C16H14N2O4S(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H14N2O4S/c1-2-23(21,22)16-15(12-8-4-3-5-9-12)17(19)13-10-6-7-11-14(13)18(16)20/h3-11H,2H2,1H3 # SMILES : CCS(=O)(=O)c1[n+]([O-])c2ccccc2[n+](c1c1ccccc1)[O-] # Smarts: Unknown # Reference code: TECKOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.93935612 34.27042374 31.86934729 C 27.56442646 33.64206999 32.13284508 C 26.48723682 33.01457601 31.51004388 C 26.40760164 32.98171137 30.11842715 C 27.41406669 33.56943260 29.34756016 H 27.62136201 33.68061189 33.22038061 H 25.70637882 32.55701680 32.11653522 H 25.56147738 32.49699011 29.63161109 S 28.01544835 36.93190079 33.02369808 O 30.49174986 37.37149783 34.53497912 O 27.31660334 36.72471933 31.76745399 N 30.62057470 36.42568629 33.68651931 C 29.59633560 35.99258291 32.89538342 C 31.87426679 35.81268536 33.52179429 C 32.03568744 34.75740451 32.60417130 C 29.71564154 34.87751606 32.04333244 C 28.57029248 34.23754365 31.36131503 C 28.49754393 34.18657067 29.96372382 C 28.46206554 38.68468542 33.05945434 C 29.36201478 39.11586150 31.91050382 H 27.35470163 33.54377218 28.25980600 H 29.28563743 34.63847943 29.36378133 H 28.88287204 38.89079266 34.04559511 H 27.45716807 39.12879898 32.98208440 H 30.37604722 38.71088345 32.01706736 H 28.95261122 38.80499681 30.94187544 H 29.44633902 40.21044845 31.90942426 O 27.39208561 36.55721977 34.27882222 C 33.29385978 34.15610505 32.44294069 H 35.34270280 34.14773030 33.06410174 H 33.37412033 33.33799363 31.73122990 C 32.96793907 36.26674912 34.27607636 C 34.20259841 35.66999527 34.10489559 C 34.36532741 34.61254912 33.18730039 H 32.79780404 37.08271751 34.97417352 H 35.05488731 36.02041509 34.68560902 NAME = C19H13ClO2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C19H13ClO2/c20-16-9-7-13(8-10-16)18-19(22-18)17(21)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,18-19H/t18-,19-/m0/s1 # SMILES : Clc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccc2c(c1)cccc2 # Smarts: Unknown # Reference code: TECTAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 16.66107227 32.07032771 25.60646422 C 22.01606609 32.23091069 16.31387181 C 21.08152971 31.80168817 17.28489803 H 20.60291509 30.82836092 17.17983274 C 20.77691737 32.60978226 18.35868950 H 20.05631522 32.28358032 19.11019312 O 19.97519289 37.38879812 22.85219441 C 21.39194078 33.88033383 18.50654161 C 21.09343800 34.73674094 19.59340675 H 20.37661338 34.38891511 20.33887421 C 21.71335560 35.96971735 19.72774897 C 21.45378771 36.86198055 20.89344458 C 20.23897906 36.54544599 21.73570265 H 19.34560910 36.19603383 21.20818187 C 20.42450140 36.06275485 23.13790239 H 21.46161293 36.01496638 23.48950269 C 19.48220592 35.10260493 23.76469222 C 18.10393376 35.35024284 23.80980926 H 17.71654486 36.28881058 23.41338476 C 17.23342176 34.42288224 24.37577691 H 16.16335748 34.61767524 24.41832438 C 17.74575287 33.23447349 24.90008008 C 19.11548726 32.97107514 24.87410037 H 19.50015282 32.04497979 25.29706547 C 19.97590920 33.91098847 24.31046760 H 21.04870510 33.71228366 24.29658061 O 22.19359758 37.79241495 21.18013795 C 22.66632229 36.38554259 18.75784302 H 23.14776532 37.35266079 18.89637740 C 22.96361878 35.58318624 17.68455541 H 23.68833475 35.91056586 16.93753898 C 22.34338641 34.31401782 17.52338356 C 22.63265451 33.45931003 16.43111114 H 23.35429784 33.78818029 15.68207636 NAME = C17H17FN2O4S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H17FN2O4S/c1-22-13-8-10(9-14(23-2)15(13)24-3)16(21)20-17(25)19-12-7-5-4-6-11(12)18/h4-9H,1-3H3,(H2,19,20,21,25) # SMILES : COc1cc(cc(c1OC)OC)C(=O)NC(=S)Nc1ccccc1F # Smarts: Unknown # Reference code: NUQJUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 22.11517985 29.41104398 39.59117442 O 22.99239239 29.78261304 36.43333651 O 23.12132018 31.73711838 30.71780559 N 21.94171853 31.58038581 38.06694080 H 22.31776713 30.65200793 37.78622106 N 22.53309903 31.96202108 35.87381277 H 22.61377596 32.67682855 35.15756635 C 21.47295729 31.68369642 39.37970309 C 20.91367155 32.81992770 39.98567731 H 20.82508199 33.73127886 39.40116347 C 20.48554197 32.77004395 41.31215409 H 20.05507196 33.66532998 41.75908283 C 20.60109963 31.60156036 42.06408111 C 21.15463836 30.45900110 41.48108919 H 21.26500901 29.52440491 42.02846082 C 21.57557365 30.51937562 40.16575895 C 22.00243877 32.48816446 37.06559617 C 22.96119077 30.68005172 35.57987767 H 22.32743541 32.12018888 33.27838231 H 23.12697487 28.69330130 29.48916471 C 22.31204997 32.89479536 30.90703948 H 22.19429699 33.33650438 29.91303980 H 21.31936940 32.63594596 31.30876542 H 22.79927014 33.62390544 31.57352184 H 20.26477634 31.57164410 43.09950059 C 25.90753268 27.16642965 33.38551513 H 26.55382995 26.42057033 32.91321917 H 25.05342451 26.66245676 33.86333981 O 25.48312265 28.02806460 32.32982046 O 24.76534244 29.69982791 30.31458053 C 23.39642117 30.45517140 34.17456572 C 24.20841132 29.34046732 33.94444762 H 24.47387381 28.71704076 34.79388378 C 24.66251125 29.06553865 32.65326898 C 24.28583505 29.89729820 31.57610007 C 23.45215611 31.01022326 31.81864656 C 23.01301464 31.29145273 33.11674452 H 26.48053113 27.71712579 34.14698322 C 24.21490486 28.57601650 29.60671542 H 24.69134224 28.58171273 28.62115964 H 24.43740354 27.63022747 30.11986053 NAME = C10H12Br2O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12Br2O2/c1-5-6(2)10(14-4)8(12)7(11)9(5)13-3/h1-4H3 # SMILES : COc1c(C)c(C)c(c(c1Br)Br)OC # Smarts: Unknown # Reference code: LURHUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.34107235 24.80024394 14.89322299 Br 25.03851580 25.49643266 10.90010540 Br 23.77567269 27.74187000 8.70981868 C 24.14054282 27.35162767 12.86872233 C 24.22079759 27.10349920 11.48736485 C 23.71563782 28.03976518 10.58174164 C 23.13437335 29.22884664 11.05540151 C 23.04582317 29.47914849 12.43483602 C 23.56634494 28.54094948 13.34740326 C 22.38400855 30.73999602 12.92308661 H 23.11840172 31.45223097 13.33018161 H 21.84353029 31.23477354 12.11055258 C 23.52603131 28.80637229 14.82862130 H 24.16229470 28.09812311 15.36774468 H 22.50355366 28.72216484 15.22829816 H 23.87413185 29.82233698 15.05882625 C 23.77124839 25.44045236 14.21159358 H 22.92066845 25.88787007 14.75012316 H 23.39465972 24.83704783 13.37214550 C 23.50683783 31.13562883 9.70744021 H 23.86548177 31.75376502 10.54583232 H 24.36839499 30.68784588 9.18990401 O 24.68475493 26.44968193 13.75559620 O 22.59317335 30.12566774 10.16151994 H 22.94493339 31.76033940 9.00517795 NAME = C16H10N2O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C16H10N2O/c17-11-15(13-7-3-1-4-8-13)16(12-18,19-15)14-9-5-2-6-10-14/h1-10H/t15-,16-/m0/s1 # SMILES : N#C[C@]1(O[C@@]1(C#N)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TCYSOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.07266399 23.86995444 23.54901566 H 17.02502843 23.47498047 22.53479757 N 17.73692147 28.42938807 25.87771709 C 18.34830004 24.86646473 25.34565174 C 15.92983553 23.88667254 24.35104515 C 15.99982545 24.38859743 25.65119610 C 17.20430557 24.88002273 26.15138271 H 14.98583031 23.50491869 23.96318455 H 15.11206926 24.39925980 26.28260833 H 17.26300494 25.27220964 27.16511234 H 19.17576570 24.32762327 23.42061145 C 19.82728999 26.89769487 26.21570599 C 19.64089108 25.41599467 25.85833433 C 20.83624375 24.72687168 25.40773685 C 18.65648084 27.73602829 26.03359244 O 19.68812676 25.87825330 27.21603857 N 21.77671313 24.16013100 25.02698428 C 21.14414813 27.59627648 26.09990377 C 21.29697308 28.63696174 25.17479446 C 22.53021257 29.27036324 25.03946203 C 23.61112304 28.87678045 25.83084914 C 23.45486671 27.84679352 26.75928075 C 22.22592330 27.20382188 26.89605938 H 20.45087531 28.95421975 24.56483384 H 22.64513055 30.07697105 24.31620944 H 24.57411658 29.37576656 25.72602270 H 24.29392473 27.53947529 27.38252026 H 22.09988145 26.40025930 27.61946170 NAME = C12H12Br2O6:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H12Br2O6/c1-3-19-11(17)5-7(13)10(16)6(8(14)9(5)15)12(18)20-4-2/h15-16H,3-4H2,1-2H3 # SMILES : CCOC(=O)c1c(Br)c(O)c(c(c1O)Br)C(=O)OCC # Smarts: Unknown # Reference code: TEHNID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.58909771 46.18135046 40.44569192 H 28.05605515 45.32148541 40.42585593 O 27.97056352 43.76887508 40.48305116 O 29.52211485 42.16894833 40.75190817 C 30.26180303 44.43354231 40.64103660 C 29.86414234 45.80624334 40.55991777 C 30.85068931 46.81327124 40.60408352 C 31.64852198 44.14617326 40.74297305 C 29.16286763 43.44855510 40.61498959 C 28.44463851 41.18827203 40.73169128 H 27.90200459 41.28875509 39.78199817 H 27.74489872 41.42573294 41.54439820 C 29.07800282 39.82464174 40.89437948 H 28.29509000 39.05507208 40.88720475 H 29.62233729 39.75059675 41.84406766 H 29.77603458 39.61072320 40.07540863 Br 32.39878003 42.38662778 40.82121297 O 33.94423388 44.93851217 40.86722981 H 34.07793173 43.96781006 40.90935979 O 33.70711066 47.93042218 39.62235105 C 32.19481015 46.50448028 40.71770205 C 32.60782341 45.15980684 40.77925673 C 33.24727541 47.57821957 40.83632799 C 34.72600161 48.97279972 39.61696859 H 35.57694782 48.62550733 40.21896005 H 34.30808365 49.86324626 40.10666726 C 35.10402815 49.23102020 38.17580129 H 35.87080480 50.01579768 38.13142681 H 34.23672021 49.56610325 37.59311616 H 35.51118120 48.32739764 37.70486643 O 33.61806823 48.03626536 41.89434039 NAME = C21H14ClN3O2S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H14ClN3O2S2/c22-16-9-6-10-17(13-16)24-19(15-7-2-1-3-8-15)14-28-21(24)23-29-20-12-5-4-11-18(20)25(26)27/h1-14H/b23-21- # SMILES : Clc1cccc(c1)n1/c(=N/Sc2ccccc2N(=O)=O)/scc1c1ccccc1 # Smarts: Unknown # Reference code: NUXBOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.38385953 29.15406597 35.12695931 O 15.99192193 30.21212656 34.06885708 N 15.46456532 29.75126106 35.10822127 C 17.43232875 30.65572992 36.28665847 C 16.20327095 29.95826165 36.32834904 C 15.67178442 29.45516611 37.52117204 H 14.72029483 28.93018833 37.47228558 C 16.36027666 29.63511165 38.70810518 H 15.95606381 29.24602328 39.64104612 C 17.58496498 30.32153401 38.68992757 H 18.13944951 30.46542558 39.61766037 C 18.11378686 30.82262943 37.51029113 H 19.06313165 31.35214597 37.50155843 S 20.27281775 32.43044889 32.78198861 C 21.83062793 33.19979668 32.68893350 H 22.25060759 33.48519356 31.73202975 C 22.34697204 33.49431428 33.90845471 H 24.72442344 32.99571752 32.76814606 Cl 24.89964239 31.60692518 38.52271069 N 19.46541934 32.01278842 35.40256294 N 21.50590450 33.10296034 34.96198776 C 20.31708349 32.48121272 34.55828430 C 21.89162948 33.08795719 36.33780179 C 23.05684717 32.41574630 36.71357297 H 23.66212719 31.89917356 35.97232576 C 23.43687442 32.42454933 38.05418860 C 22.66527777 33.06711521 39.02194768 H 22.97976665 33.05757310 40.06352210 C 21.49405067 33.71615865 38.62787578 C 21.10282319 33.73686026 37.29121361 C 25.95243193 34.55524842 33.61583849 H 26.84328605 34.25144282 33.06657719 C 24.76113721 33.85297552 33.44027395 C 23.60366835 34.22346165 34.14312630 C 23.66924959 35.30982068 35.03266675 H 22.77950364 35.61719932 35.58030348 C 24.86281447 36.00429203 35.20945977 H 24.89724534 36.84622537 35.90049604 C 26.00860376 35.63063506 34.50323986 H 26.94211677 36.17367383 34.64786410 H 20.88397082 34.22081682 39.37626710 H 20.19289348 34.24614443 36.98234275 NAME = C19H15NO4S2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H15NO4S2/c1-23-18(21)14-8-12-13-9-15(19(22)24-2)26-17(13)20(16(12)25-14)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3 # SMILES : COC(=O)c1cc2c(s1)n(c1c2cc(s1)C(=O)OC)Cc1ccccc1 # Smarts: Unknown # Reference code: OBEJUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.62512913 38.40021459 36.40739376 O 26.37607149 36.76640399 37.39515562 C 27.41771598 38.66530017 41.20138608 C 27.39311754 38.35351858 38.77520787 C 27.16997529 37.88035869 37.41114798 C 26.10790486 36.23173123 36.08674402 H 27.04082246 35.93845304 35.58901858 H 25.47122935 35.35838434 36.25357200 H 25.59020243 36.97210223 35.46390056 N 27.42384506 38.86634685 42.56791389 C 26.81403235 38.00508626 43.57546421 H 26.84742658 38.55362050 44.52662478 H 25.75337587 37.86647173 43.31889388 C 27.50212950 36.66264100 43.69364701 C 26.82064890 35.48926683 43.35936969 H 25.78376805 35.54565704 43.02340267 C 27.45777589 34.24977834 43.44652694 H 26.91666590 33.34198194 43.18083453 C 28.78582196 34.17781406 43.86475342 C 29.47477672 35.34779303 44.19660515 C 28.83690941 36.58329594 44.11272583 H 29.38161176 37.49374763 44.36813069 C 28.17965930 39.64397724 40.53640850 C 28.15205124 39.45038647 39.13813279 H 28.65448260 40.06490324 38.39544109 S 28.73947552 40.83599761 44.17266768 C 28.22261685 39.97115566 42.78170776 C 28.70774312 40.49621508 41.56934897 C 29.51395507 41.63417342 41.79108649 H 29.28673790 33.21229541 43.93098648 H 30.51309597 35.29579564 44.52346643 H 30.00859118 42.22804568 41.02656002 O 31.03422839 43.86271141 43.04407872 O 30.30163459 43.08196308 45.05920028 C 29.62985523 41.94460105 43.13278855 C 30.39331678 43.05571017 43.69444575 C 31.02658092 44.14963123 45.69539761 H 30.65724737 45.12532113 45.35533169 H 30.84884790 44.02452707 46.76713626 H 32.09843102 44.07755331 45.47186063 NAME = C15H10N2O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H10N2O3/c16-11-14(12-7-3-1-4-8-12)17(19)20-15(18)13-9-5-2-6-10-13/h1-10H # SMILES : N#C[C](N(OC(=O)c1ccccc1)[O])c1ccccc1 # Smarts: Unknown # Reference code: TEMDIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 50.59239707 59.30495101 56.72837636 C 48.69337433 58.97490486 54.39947673 O 48.23194382 58.11290016 55.10718819 C 48.58840647 59.05702688 52.92145920 C 47.87665938 58.03620238 52.27365264 H 47.44163552 57.23887701 52.87425301 C 47.73715750 58.05705277 50.88960427 H 47.18401476 57.26351759 50.38814235 C 48.30417846 59.09525193 50.14556958 H 48.19305162 59.11140026 49.06136835 C 48.77539191 60.76114460 58.55147654 C 49.73330950 60.11145521 59.35650645 C 47.79222487 61.55781554 59.17674637 H 47.04236539 62.06406834 58.57046101 C 48.73655520 60.65514594 57.09051688 C 47.71700647 61.31638585 56.35530826 N 46.85126028 61.88641977 55.82208189 N 49.62519135 59.95300135 56.38644657 O 49.40554673 60.07028862 54.89722069 C 49.01170490 60.11369810 50.78810315 H 49.45132357 60.92386455 50.20724091 C 49.15641733 60.09920998 52.17334953 H 49.70480129 60.89311166 52.67559890 C 49.69902141 60.26413570 60.74016930 H 50.44582587 59.75388948 61.34782220 C 48.72460377 61.05583903 61.34883329 H 48.70665403 61.16847732 62.43247027 C 47.77107291 61.70129433 60.55863459 H 47.00326611 62.32128024 61.02023914 NAME = C18H15NO5:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H15NO5/c1-10-11(2)24-17-15(16(21)12-7-5-4-6-8-12)13(18(22)23-3)9-14(20)19(10)17/h4-9H,1-3H3 # SMILES : COC(=O)c1cc(=O)n2c(c1C(=O)c1ccccc1)oc(c2C)C # Smarts: Unknown # Reference code: TEMMEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.38313236 2.88259591 17.79837187 C 8.12460648 4.10794477 18.15389946 H 8.36808670 4.20796169 17.09613211 H 6.75746594 8.46119328 18.11135009 O 8.39558981 7.57116240 20.11054701 O 9.68194828 4.56260606 22.60113434 O 12.73076339 5.74681308 23.67732001 O 12.45035593 4.57331634 21.74717333 C 11.49805008 6.72182815 21.85600492 C 10.22144751 6.43942600 21.28425996 C 9.62952791 7.52657096 20.65595687 C 9.51875381 5.15610777 21.53520644 C 8.63492235 4.57911329 20.47669242 C 7.53408821 3.80325539 20.86689533 H 7.33424434 3.67923110 21.93073896 C 6.71993335 3.20802533 19.90745929 C 7.01492680 3.35765139 18.54906969 C 8.92556082 4.72507350 19.11298500 H 9.79825789 5.30259702 18.80674975 C 12.27201564 5.63969634 22.56103924 C 13.09154356 3.43937342 22.36645516 H 12.45017142 3.04176436 23.16289970 H 13.21457224 2.70303050 21.56787126 H 14.06311158 3.72407681 22.78771082 N 10.20238138 8.76183305 20.55226785 C 8.19780395 8.86605368 19.63403202 O 11.97379027 10.20701683 20.95611525 C 9.29158982 9.62133592 19.89405698 C 11.50581167 9.08128899 21.09688547 C 12.09668229 7.95780067 21.76594868 H 13.07633182 8.12752759 22.20659248 C 6.89815053 9.12145584 18.97888787 H 6.84285467 10.15972157 18.63542346 H 6.06425894 8.94178535 19.67221009 C 9.55119529 11.05337335 19.58883809 H 9.73760102 11.63080746 20.50189360 H 10.43616832 11.17494150 18.95344419 H 8.68168101 11.47709795 19.07256422 NAME = C11H18O3(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C11H18O3/c1-9-5-3-2-4-6-10(12)7-8-11(13)14-9/h7-10,12H,2-6H2,1H3/b8-7+/t9-,10+/m1/s1 # SMILES : C[C@@H]1CCCCC[C@@H](/C=C/C(=O)O1)O # Smarts: Unknown # Reference code: TENBOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.38575533 12.96336186 15.82953242 O 14.17518026 12.19325314 15.87282317 H 14.35744765 14.74683289 14.98367028 H 14.40479299 11.26552552 15.70378819 C 15.43021010 16.77484342 16.45674540 O 14.39171638 17.35118862 16.21695768 C 15.56223646 15.30402920 16.62785543 C 16.24442153 12.57401867 14.59613480 C 17.31523553 13.58702597 14.16238724 C 18.40508018 13.91750561 15.19507204 C 19.12489212 15.25046801 14.91718948 H 16.21567489 14.94380991 17.42515699 H 15.97002528 12.78315528 16.75122283 H 15.54466335 12.42976554 13.75802991 H 16.70513001 11.59227614 14.79993447 H 17.79521131 13.21420476 13.24411674 H 16.80029664 14.51228889 13.86570690 H 19.14692135 13.10413955 15.21449338 H 17.97678660 13.94157269 16.20737906 H 20.00166196 15.33438697 15.57962013 H 19.53053832 15.23057934 13.89301682 C 18.24462405 16.50478870 15.06582847 C 17.89566107 16.86935868 16.52118756 C 18.86969698 17.85687586 17.14055688 O 16.58208636 17.50771633 16.59323998 H 18.74385285 17.36605030 14.59742685 H 17.30898223 16.36757631 14.50704837 H 17.88102985 15.95712117 17.13519476 H 19.89258755 17.45962909 17.08897608 H 18.62580829 18.04733988 18.19285079 H 18.84153309 18.81105248 16.59805189 NAME = C16H17NO4S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H17NO4S/c1-3-21-15(19)10-13-16(20)17(2)14(22-13)9-12(18)11-7-5-4-6-8-11/h4-9,13H,3,10H2,1-2H3/b14-9-/t13-/m1/s1 # SMILES : CCOC(=O)C[C@H]1S/C(=C\C(=O)c2ccccc2)/N(C1=O)C # Smarts: Unknown # Reference code: TETZAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.25854520 23.78943009 23.88024024 H 18.74272198 23.15454604 23.14499599 C 17.31669882 23.25083191 24.82885893 O 16.81115442 23.98813909 25.70131990 C 16.95281172 21.79891534 24.78194546 C 17.22280054 20.97454560 23.67879217 H 17.71031743 21.38098667 22.79333705 C 16.84525240 19.63245651 23.68801105 H 17.05178442 19.00532270 22.82071000 C 16.20036793 19.09415810 24.80315830 H 15.90948176 18.04361216 24.81128694 C 15.92550280 19.90754357 25.90607238 H 15.42068691 19.49137130 26.77803524 C 16.29328836 21.24965462 25.89237652 H 16.08003332 21.90383976 26.73684488 C 20.13568299 25.04563358 22.00274760 H 19.39912340 24.64411069 21.29389095 H 20.75646232 24.22798386 22.39154605 S 17.86594187 26.21470399 25.10370574 N 19.46658320 25.74321360 23.08660738 C 19.63441930 27.11558423 23.23772516 C 18.79364055 27.63902504 24.39128955 H 19.49409618 28.00007833 25.15861002 O 20.38003018 27.79621397 22.55472783 C 17.89689471 28.80766817 23.97617114 H 17.35219520 29.21291188 24.83766846 H 18.53692049 29.62038041 23.59378620 C 16.91970706 28.45294147 22.87170983 O 17.08198148 27.56534519 22.05832969 O 15.85405850 29.28618431 22.90020193 C 14.86648053 29.10396337 21.84456755 H 13.92857130 29.44462688 22.29856491 H 14.79458177 28.03300961 21.61761609 C 15.22043612 29.91400554 20.61103508 H 14.41979095 29.81727861 19.86486024 H 16.15225846 29.55555483 20.15685298 H 15.33113818 30.97805406 20.85633258 H 20.76857116 25.78045158 21.49548143 NAME = C13H14Br2O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H14Br2O4/c1-18-12(16)8-4-10(14)7-3-6(8)11(15)5-9(7)13(17)19-2/h4-7,10-11H,3H2,1-2H3/t6-,7-,10+,11+/m1/s1 # SMILES : COC(=O)C1=C[C@H](Br)[C@@H]2C[C@H]1[C@@H](Br)C=C2C(=O)OC # Smarts: Unknown # Reference code: TEWFUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.94667479 34.82944827 42.25363164 H 44.47315765 35.40505785 41.49143958 C 42.01610193 36.17824955 41.66868353 O 40.71845361 36.37401850 42.03383507 Br 40.22818171 34.55142257 45.94729115 C 43.93275227 33.19255387 44.18563112 H 44.41690721 32.25088776 44.46733470 C 43.99511570 34.14829499 45.36411190 C 42.99896686 35.01569560 45.63566694 H 43.09492576 35.66760622 46.50470987 C 41.77930705 35.13599959 44.80225904 H 41.52348383 36.18368708 44.61286953 C 41.82939324 34.31869975 43.50054914 H 40.80668569 34.19821416 43.12633324 C 42.64107286 35.08659157 42.47208750 C 44.70871912 33.80672998 43.00852596 H 45.68735858 34.18475102 43.32207844 C 42.47717759 32.95912202 43.77382619 H 41.93323415 32.43656438 44.57175779 H 42.43659043 32.32889933 42.87558390 C 45.18534685 34.17127840 46.26441064 O 45.31269881 34.87186075 47.25007445 O 46.13914164 33.29717280 45.83801772 C 47.33344199 33.25624596 46.64375415 H 47.98726185 32.52752079 46.15734480 H 47.09533041 32.94126274 47.66705925 H 47.80929767 34.24403186 46.67759004 O 42.57187575 36.82486895 40.80174251 C 40.03319413 37.41853057 41.31505242 H 39.02451034 37.44709356 41.73558861 H 40.00020734 37.18883911 40.24305874 H 40.54089404 38.38055152 41.45690714 NAME = C8H11N3O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H11N3O3/c1-3-9-8-4-7(11(13)14)6(2)5-10(8)12/h4-5,9H,3H2,1-2H3 # SMILES : CCNc1cc(N(=O)=O)c(c[n+]1[O-])C # Smarts: Unknown # Reference code: TECSAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.97715112 30.68558351 38.91473158 C 27.89955188 32.50055535 37.08159825 H 26.86332348 32.19797076 36.88763639 H 27.91555728 32.90061269 38.10263538 O 31.74332684 30.69720795 34.87131172 N 30.81400036 30.52630331 35.74315250 C 30.77777935 29.31455712 36.44344769 C 29.76295878 29.12060701 37.37239506 H 29.68700629 28.19032804 37.92728094 C 28.81936339 30.11783431 37.61521701 C 28.85273212 31.34867455 36.92424695 C 29.87843727 31.48515657 35.99785842 H 30.01353766 32.37842115 35.39404250 N 31.78251315 28.47633278 36.11747581 H 32.34649706 28.84406745 35.34815381 C 31.89432219 27.10022154 36.56507935 H 31.70493789 27.06356328 37.64920942 H 32.94362425 26.80644444 36.42993861 C 30.97193087 26.12471873 35.82849667 H 31.19051582 26.11755557 34.75284418 H 29.91578418 26.39445554 35.95834095 H 31.10981354 25.10559984 36.21389260 O 27.80536794 28.67390021 39.11951923 H 28.17070740 33.30144212 36.38298254 NAME = C12H12Cl4O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H12Cl4O2/c13-3-9-1-10(9,4-14)8(18)12(6-16)2-11(12,5-15)7(9)17/h1-6H2/t9-,10+,11-,12+ # SMILES : ClC[C@]12C[C@]2(CCl)C(=O)[C@@]2([C@@](C1=O)(CCl)C2)CCl # Smarts: Unknown # Reference code: TIFZOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 4.02291862 21.05980023 20.99263981 O 7.10296002 19.75061245 21.53259131 C 6.88221016 20.46911829 22.49145915 C 7.93923120 21.42188812 22.98365802 C 5.55044420 20.40957993 23.19190493 C 7.57413256 22.88327100 22.78057313 C 9.33876855 20.99765129 22.61693705 C 4.43789777 19.90178803 22.31017162 H 8.37143684 23.55445060 22.46169067 H 6.58851354 23.11784073 22.37859269 H 10.08116574 21.77021315 22.83498616 H 9.37094245 20.74884487 21.55177367 H 3.51613060 19.71154191 22.86667517 H 4.76345642 18.98189787 21.81489345 Cl 3.35321538 23.22369640 23.88943894 Cl 9.18893202 21.67519977 26.39093153 O 6.10889062 22.98438755 25.85098004 C 6.32964048 22.26588171 24.89211220 C 5.27261944 21.31311189 24.39991333 C 7.66140644 22.32542007 24.19166641 C 5.63771808 19.85172900 24.60299822 C 3.87308209 21.73734871 24.76663430 C 8.77395287 22.83321197 25.07339973 H 4.84041380 19.18054940 24.92188068 H 6.62333710 19.61715928 25.00497866 H 3.13068490 20.96478685 24.54858519 H 3.84090819 21.98615513 25.83179767 H 9.69572004 23.02345809 24.51689618 H 8.44839422 23.75310213 25.56867790 NAME = C8H6N2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H # SMILES : c1cnc2c(c1)cccn2 # Smarts: Unknown # Reference code: NAPTYR11 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.54846555 22.60619568 19.42914701 H 11.59362767 23.50671591 19.55521885 H 13.25878037 21.80135502 18.75451978 C 12.75470676 26.51858797 22.10150835 C 12.22680989 25.57171474 21.25573503 C 13.07581432 24.56178469 20.74371089 H 12.14013571 27.31461321 22.52031270 H 11.17221235 25.58448669 20.97391797 C 14.89013126 22.70726066 19.87394323 H 15.62456349 21.97139061 19.53284899 N 14.96205928 25.52176262 21.97392987 N 15.34358958 23.64144084 20.68935974 C 14.13202804 26.44352489 22.42632686 C 14.45802236 24.57501077 21.13494510 H 14.56551478 27.19040267 23.09823014 NAME = C7H6O3S4:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C7H6O3S4/c8-7-13-5-6(14-7)12-4-3(11-5)9-1-2-10-4/h3-4H,1-2H2/t3-,4+ # SMILES : O=c1sc2c(s1)S[C@H]1[C@@H](S2)OCCO1 # Smarts: Unknown # Reference code: TEDQOI01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.11933665 21.76423431 23.59770051 H 17.64346192 21.04723590 20.41659881 H 16.23608036 21.61743274 24.23075227 O 17.96524170 22.75911750 21.55808203 C 16.81887930 22.66605840 22.42046922 H 15.95182876 22.28245180 21.85133691 H 16.60605800 23.69225819 22.74457480 H 17.94102527 22.17743224 24.20726231 S 20.19987349 20.68447034 23.21108831 C 18.38885485 21.49026513 21.10719390 C 18.58712943 20.48235442 22.25344290 H 18.66552655 19.47155829 21.83698810 S 21.61710247 24.03891371 20.83261367 S 21.77194384 23.18816803 23.67347018 S 19.87825672 21.68879290 20.08066493 O 22.95793682 25.38104810 22.71266679 C 22.27659907 24.41783637 22.45714884 C 20.86908705 22.52119810 21.26286679 C 20.93423183 22.13052449 22.56417976 NAME = C12H11Cl2N5O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H11Cl2N5O2/c1-15-12(20)21-18-11(5-19-7-16-6-17-19)8-2-3-9(13)10(14)4-8/h2-4,6-7H,5H2,1H3,(H,15,20)/b18-11+ # SMILES : CNC(=O)O/N=C(/c1ccc(c(c1)Cl)Cl)\Cn1cncn1 # Smarts: Unknown # Reference code: TIGWOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 16.63465977 23.79922659 30.26234264 N 11.42242261 25.90092044 33.59308162 H 12.10783234 25.68498477 32.87491651 C 16.42271358 25.51355394 30.36005503 C 15.59124208 26.03608766 31.34541588 H 15.09812195 25.35819383 32.03840854 C 10.28383038 25.03800173 33.84095262 H 9.68248525 25.48568055 34.63853910 H 10.60961239 24.03857897 34.16028620 O 12.76005196 27.78233638 33.89382270 O 10.93529078 27.53171489 35.15486219 N 13.88433934 30.36320263 32.55576264 N 14.24719595 31.00773574 31.41411166 N 12.22679311 31.74931249 32.14636558 N 13.52063554 27.19390519 32.86857112 C 15.40145257 27.42096142 31.46571095 C 14.49964149 27.95479259 32.50218769 C 14.74338499 29.32665500 33.11292675 H 14.55624518 29.27376305 34.19132528 C 12.67445672 30.81432092 32.97310802 H 12.17461224 30.43087959 33.85684783 C 13.21833988 31.82741583 31.21568393 H 13.19244351 32.50822337 30.37092078 C 11.61157371 27.04733264 34.27332498 Cl 18.13188543 25.76863729 28.24215508 C 17.08565464 26.37899860 29.47209631 C 16.07265670 28.28012265 30.57945788 H 15.91236076 29.35720698 30.63001926 C 16.89999715 27.75811537 29.59199296 H 17.41028761 28.41957780 28.89436138 H 15.78000379 29.63644989 32.95012050 NAME = C16H14N4O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H14N4O4/c1-11-15(17-10-13-8-9-14(24-13)20(22)23)16(21)19(18(11)2)12-6-4-3-5-7-12/h3-10H,1-2H3/b17-10+ # SMILES : O=N(=O)c1ccc(o1)/C=N/c1c(C)n(n(c1=O)c1ccccc1)C # Smarts: Unknown # Reference code: TIHBES01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 53.89172856 58.55627419 52.01813475 N 52.78840852 60.39230991 54.86326645 O 53.91812295 62.01674048 52.42151139 C 53.84767147 60.80175226 52.56844007 C 53.32485246 59.98911146 53.67260962 C 53.41205322 58.65693279 53.29839674 C 53.09717192 57.46475922 54.12520648 H 52.58246280 57.80438456 55.03032512 H 52.45143395 56.75514326 53.59021006 H 54.00728857 56.92767618 54.43248030 H 54.32232428 56.51989160 51.87360999 C 54.29581256 60.11890104 50.19489667 C 53.49676830 59.40923164 49.28856201 H 52.81235192 58.64469995 49.65458672 C 53.56858233 59.70467148 47.92834485 H 52.94887550 59.14766449 47.22588589 C 54.41024887 60.71966418 47.47009139 C 52.77118690 61.64877465 55.19731875 C 52.19377960 62.02809225 56.45439372 C 51.59068416 61.32677939 57.49062476 H 51.44308962 60.25389149 57.51425082 H 50.73132550 62.11509926 59.41687998 H 53.17460660 62.45004208 54.56536669 N 51.51860387 64.80511934 58.51393655 O 52.21357310 63.36765112 56.75237824 O 51.96595994 65.75100037 57.85667675 O 50.97409859 64.88447708 59.62720105 C 51.22447673 62.27389667 58.46608496 C 51.62614312 63.49268616 57.96540520 C 54.78656308 57.47484687 51.60959968 H 54.92125516 57.50770175 50.52405069 H 55.76847202 57.55980555 52.10119037 H 54.45750213 60.95316612 46.40708234 C 55.18726699 61.43657473 48.38207166 H 55.84266040 62.23405410 48.03316019 C 55.14508811 61.13535695 49.74197978 H 55.75256043 61.68530371 50.45657332 NAME = C12H8Br2O:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H # SMILES : Brc1ccc(cc1)Oc1ccc(cc1)Br # Smarts: Unknown # Reference code: PBRPHE02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 43.99747020 41.19942486 54.35266128 O 44.17725000 46.60425000 57.08932317 C 44.20467958 47.79968037 56.39509242 C 44.14982042 45.40881963 56.39509242 C 43.49027535 48.86458455 56.94606583 C 44.86422466 44.34391545 56.94606583 C 43.53775527 50.12062281 56.34327896 C 44.81674473 43.08787719 56.34327895 H 42.98156974 50.95374780 56.76844542 H 45.37293026 42.25475220 56.76844542 C 44.29749864 50.29638055 55.18768830 C 44.05700136 42.91211945 55.18768830 C 45.01637264 49.23736451 54.63402687 C 43.33812736 43.97113549 54.63402687 H 45.61502653 49.38881886 53.73785575 H 42.73947347 43.81968114 53.73785575 C 44.97423876 47.98385553 55.24245914 C 43.38026124 45.22464447 55.24245913 H 45.54128191 47.15437144 54.82255651 H 42.81321809 46.05412856 54.82255651 H 42.90278993 48.70033067 57.84815930 H 45.45171007 44.50816934 57.84815929 NAME = C15H14OS:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H14OS/c1-12(16)14-9-5-6-10-15(14)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3 # SMILES : CC(=O)c1ccccc1SCc1ccccc1 # Smarts: Unknown # Reference code: TIJGOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.91302874 28.83725959 39.30456722 C 45.39495112 27.60382896 39.78700573 H 45.81465056 27.53311669 40.78612290 C 45.34959383 26.45166254 39.01051735 H 45.73413993 25.51929812 39.42508755 C 44.82074656 26.48046357 37.71762648 H 44.78512249 25.57793764 37.10939572 C 44.34068560 27.68470507 37.22309942 H 43.92661786 27.71819052 36.21654439 H 46.73570706 29.30460060 41.62776687 H 45.11505639 28.93099777 42.29052959 C 43.85185666 30.13176914 37.42356616 O 43.88185851 31.16272400 38.09784193 C 43.27934844 30.16750941 36.01889530 H 42.95632662 31.19087615 35.80720360 H 42.41959173 29.49016559 35.91811190 H 44.02688298 29.86380392 35.27252093 S 44.96198907 30.30742274 40.27202845 C 45.73994777 29.71523495 41.84253363 C 46.97193105 31.72938710 42.73298663 H 47.78626386 31.50117683 42.04356625 C 45.84167374 30.90143447 42.75982518 C 47.06228797 32.83761860 43.57465632 C 46.01939260 33.13656782 44.45333850 H 46.08977279 34.00161732 45.11253567 C 44.88590850 32.32216934 44.48339222 H 44.06709289 32.54979017 45.16595371 C 44.79779430 31.21450791 43.64058995 H 43.90843594 30.58278256 43.66274910 H 47.94994425 33.46953729 43.54457021 NAME = C8H6N2(2):GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H # SMILES : c1ccc2c(c1)cnnc2 # Smarts: Unknown # Reference code: DAZNAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.36643450 19.63684845 21.46902214 C 27.09663781 19.07322928 22.49614580 H 26.32962096 21.08534723 19.85597449 H 25.34926215 19.29769036 21.27378144 H 26.66925080 18.28767030 23.12051954 C 29.25707250 19.01241240 23.76891978 C 30.30594941 20.92625702 22.25211422 C 28.21085861 21.10528201 20.88479024 C 28.41541059 19.51922168 22.74228143 C 28.97600859 20.54184506 21.93156189 H 28.89297731 18.22284980 24.43302249 N 30.48727038 19.42185880 24.00606963 N 31.02699810 20.40689144 23.22556803 H 30.80316292 21.70836375 21.67066392 H 28.64454064 21.89017526 20.26393359 NAME = C16H10S4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H10S4/c1-2-6-12-11(4-1)5-3-7-13(12)14-10-19-16(20-14)15-17-8-9-18-15/h1-10H # SMILES : C1=CS/C(=C/2\SC=C(S2)c2cccc3c2cccc3)/S1 # Smarts: Unknown # Reference code: TIMSIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.34262537 36.69380375 51.81167186 C 42.73763659 33.90581250 43.44952505 C 42.57090607 32.99559355 42.38476942 C 42.09008457 31.72847019 42.62672948 C 41.77397231 31.31342853 43.94579243 C 41.29870716 30.00389562 44.21612930 H 43.09080613 34.91698732 43.24882106 H 42.81359263 33.30826844 41.36942152 H 41.94828253 31.02304861 41.80671015 H 41.15989978 29.31665101 43.38019182 S 41.21029759 35.20588681 46.66135388 S 43.82751086 36.36166886 47.38054609 S 42.54832475 37.52412925 50.17284893 C 42.43716292 33.54950153 44.75623395 C 41.02414433 29.60121341 45.50444990 C 41.22268217 30.49466911 46.58100236 C 41.67817996 31.77591201 46.35335642 C 41.95395655 32.22916607 45.03733500 C 42.63073946 34.54705271 45.82636094 C 43.80949882 35.10661259 46.16829602 C 42.14386219 36.11316135 47.84389629 C 41.61598408 36.58872340 49.00191725 C 41.36586859 37.35283767 51.44871062 C 40.17825509 36.81420958 51.12671104 H 40.66072172 28.59195950 45.69744039 H 41.01682367 30.16696638 47.59989897 H 41.83167482 32.45541523 47.19038284 H 44.75976601 34.83660772 45.71309732 H 41.63222873 37.73217842 52.43211118 NAME = C20H18:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H18/c1-3-7-15(8-4-1)17-11-13-20-18(12-14-19(17)20)16-9-5-2-6-10-16/h1-12,19-20H,13-14H2/t19-,20-/m0/s1 # SMILES : C1C=C([C@H]2[C@@H]1C(=CC2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TIPREQ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.68719505 52.44993057 40.86877696 C 39.67971109 52.52585237 41.83073902 C 40.80533131 49.66725824 46.89572577 C 41.62056747 48.58490761 46.13388175 C 41.74496063 49.13978389 44.74902303 C 41.02836877 50.26367502 44.55191475 C 40.28559010 50.66861658 45.81368448 C 40.63385187 52.09208630 46.33212415 C 41.52976027 51.83663504 47.50386421 C 41.63395335 50.53325490 47.82922946 C 42.40881935 49.97296456 48.94548263 C 42.06031259 48.73575383 49.51878886 C 40.92221989 51.02130606 43.29686659 C 41.93583745 50.97012724 42.32054572 C 39.79832657 51.82557713 43.03057669 H 39.97345357 49.20192519 47.44690927 H 42.60031373 48.39818758 46.60142819 H 41.10150464 47.61125709 46.12656026 H 42.33081710 48.63910778 43.97761350 H 39.19916148 50.57150139 45.66336281 H 41.11898719 52.70801021 45.55839480 H 39.73127001 52.64916999 46.63626210 H 42.00618295 52.64908207 48.05333304 H 41.21001995 48.17978767 49.12424337 H 42.47847834 47.25470705 51.02446943 H 38.99913742 51.89546903 43.76825656 H 40.59826056 53.00182461 39.93326603 H 38.79470195 53.13582791 41.64802847 H 42.62007616 51.61473445 40.38606378 C 42.77499873 48.21214481 50.59543146 C 43.86486093 48.90628036 51.12125281 C 44.23555455 50.12877035 50.55399323 C 43.52171888 50.65081540 49.47957082 H 44.42782649 48.49494782 51.95883990 H 45.09560778 50.67288653 50.94520713 H 43.83993793 51.59099870 49.02909163 H 42.83645987 50.38840185 42.51707262 NAME = C13H11N3OSe:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H11N3OSe/c1-17-12-4-2-11(3-5-12)16-6-7-18-13(16)10(8-14)9-15/h2-5H,6-7H2,1H3 # SMILES : COc1ccc(cc1)N1CC[Se]C1=C(C#N)C#N # Smarts: Unknown # Reference code: TEFBIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 11.35643316 12.81461649 14.41190288 N 11.91204436 11.70162358 9.77428029 C 11.34619126 12.46230423 13.10339981 C 10.07884514 12.69527628 15.13122157 H 10.09308963 13.40082876 15.97252652 H 9.97522652 11.67500834 15.54166192 C 8.95984353 13.00315530 14.15385963 H 8.82053484 14.07889987 14.00008849 H 8.01239034 12.53848613 14.44178182 C 12.42786186 12.27957627 12.24473114 C 13.79677999 12.36538947 12.61374734 C 12.15462127 11.96744590 10.88599578 C 12.56282523 12.96815616 15.17687482 C 13.12331516 14.24007779 15.33517438 C 13.17028683 11.85896610 15.76229016 H 12.73695109 10.86874414 15.62293484 H 12.64565300 15.09909815 14.86533922 O 16.08658852 13.52997383 17.28629733 N 14.94071323 12.42090922 12.84356038 C 14.29949998 14.39364582 16.05104417 C 14.92822347 13.27512671 16.62198310 C 14.35298746 12.00361712 16.48396123 H 14.82639752 11.12321302 16.91119311 C 16.81305859 12.42270346 17.81762320 H 17.10058633 11.71618140 17.02412803 H 16.23479011 11.89498325 18.59237021 H 17.71385366 12.84997013 18.26794412 H 14.76656839 15.37034952 16.16544811 NAME = C15H16Cl3N5:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21) # SMILES : CN1CCN(CC1)c1ncc(c(n1)N)c1cc(Cl)cc(c1Cl)Cl # Smarts: Unknown # Reference code: TIRNUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 97.33887863 100.49006662 111.49407259 C 96.68579065 100.02261027 112.64624974 Cl 97.09332191 98.49184978 113.34385638 C 95.70133010 100.78968696 113.26937847 C 95.37585461 102.03033052 112.72925361 Cl 94.15382908 102.99649266 113.50116017 C 96.00069613 102.50180316 111.57838772 C 97.65014227 102.29147839 109.73578641 C 98.43742212 103.44091836 109.80592306 N 98.10075881 102.30229543 107.36759698 C 97.49324140 101.75978182 108.42560036 N 96.65903182 100.70811803 108.16969592 H 95.20631072 100.41815264 114.16277850 H 95.71623401 103.46307683 111.15591146 H 98.59313782 103.91946848 110.77777515 H 96.75358972 100.28161059 107.25598307 H 96.38001908 100.10369940 108.93102124 H 98.61513220 102.59313964 105.17098770 H 97.96358160 104.80554641 104.33848395 Cl 98.60652608 99.55091255 110.78039233 N 99.04694207 104.01170274 108.76882645 C 98.85505252 103.40043177 107.57497272 N 99.47421562 103.94926568 106.48784726 C 99.00821490 104.46779664 104.14538732 C 99.37275696 103.38131513 105.15374125 H 99.03627279 104.04456492 103.13060993 H 100.34182428 102.93167880 104.87137849 C 100.35841263 105.10001363 106.59043327 C 99.97324746 106.15291132 105.55570687 N 99.95106745 105.58068945 104.21183551 C 99.67469780 106.58581302 103.19926678 H 101.39974289 104.77716758 106.41124819 H 100.28538718 105.49910433 107.60578916 H 98.98449794 106.58781340 105.83039907 H 100.71048248 106.96868833 105.57701593 H 99.71903921 106.12868934 102.20152604 H 100.43429278 107.37770118 103.24663258 H 98.67526441 107.06069943 103.31587551 NAME = C15H13N2PS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H13N2PS/c16-15-17-11-14(19-15)18(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H,(H2,16,17) # SMILES : Nc1ncc(s1)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TOJJOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.12296740 42.64544245 48.04660259 C 32.25008836 40.24735400 46.56200795 C 32.95096556 39.22992652 47.22615636 C 30.51531071 40.40373564 48.84808204 C 29.87151930 39.17185645 48.63823663 N 32.77207879 44.83060936 48.62228348 P 31.03239058 41.37534034 47.37235889 H 30.93416095 44.41680449 47.64579186 H 31.94402851 41.24216966 44.67141701 H 32.76585827 39.04458642 48.28432164 H 29.77057023 38.77845979 47.62518334 C 30.61531611 40.89494714 50.15659870 C 30.10196787 40.16452230 51.23048583 C 29.48189496 38.93398196 51.01383457 C 29.36837222 38.43990442 49.71149827 H 31.09791563 41.85501357 50.33867454 H 30.19181318 40.56071078 52.24240341 H 29.08472826 38.36346423 51.85326343 H 28.88069838 37.48170925 49.53037994 H 34.42129876 37.66336050 47.06738124 C 33.80492616 44.13992175 49.05114010 C 32.49480297 40.46088598 45.19770541 C 33.43303662 39.68724813 44.51387845 C 34.12798494 38.67886650 45.18382001 C 33.88245462 38.45083698 46.53964588 S 33.69800579 42.41154262 48.78760269 H 33.61492047 39.86667411 43.45404450 H 34.85610709 38.06838960 44.64964258 N 34.92149906 44.72570849 49.59244511 H 35.49378386 44.17072560 50.21630085 H 34.78512257 45.68989149 49.87877342 NAME = C13H15N3S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H15N3S/c1-12-6-13(7-14,9-17-8-12)16-11-5-3-2-4-10(11)15-12/h2-5,15-16H,6,8-9H2,1H3/t12-,13-/m1/s1 # SMILES : N#C[C@]12CSC[C@](C2)(C)Nc2c(N1)cccc2 # Smarts: Unknown # Reference code: TOPSIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.16086194 28.04504871 32.98591379 N 23.79754704 25.68690294 30.80227276 H 26.45264271 28.13960135 33.06000608 C 21.67110292 26.65974855 33.32430030 H 21.07634275 25.85668502 32.86343757 H 21.52483533 27.56906156 32.72721621 C 23.17384770 26.25845060 33.30705653 H 22.81945187 24.18596959 33.73715658 C 23.51598164 25.90495654 31.91058416 S 21.06780335 27.04856292 34.98320357 N 23.87641119 26.16164771 36.30804137 H 23.94816785 25.98002626 37.30638319 C 25.18140206 27.18521024 34.50127500 C 26.40621927 27.69528196 34.05618565 C 27.54367484 27.67027672 34.86329789 H 28.47912732 28.09137365 34.49752255 C 27.47135379 27.09105184 36.12928795 H 28.35040791 27.05332578 36.77175160 C 26.26754972 26.54098597 36.56886368 H 26.20879076 26.07868852 37.55657813 C 25.10551431 26.58812875 35.78548149 C 23.04529646 25.13727651 35.65139563 C 21.55030316 25.50486643 35.80327643 H 21.31203545 25.65789034 36.86500743 H 20.92439990 24.67516654 35.43948231 C 23.41560906 25.00180331 34.16765108 H 24.46908347 24.70533511 34.07514616 C 23.28445835 23.76915326 36.32063248 H 24.34003513 23.47985032 36.22739648 H 23.03420489 23.81528174 37.39070139 H 22.66875571 22.97949988 35.86806518 NAME = C11H20Cl2N2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C11H20Cl2N2S/c1-7(2)14-9(5)10(6)15(8(3)4)11(14)16(12)13/h7-8H,1-6H3 # SMILES : CC(N1[C]([S](Cl)Cl)N(C(=C1C)C)C(C)C)C # Smarts: Unknown # Reference code: TOSXOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.72228596 31.42239676 28.92391801 H 15.75888684 32.25065747 27.36123546 H 15.54157642 33.20039583 28.84523201 C 17.57252757 32.53098021 28.48061673 C 18.39782515 31.37463331 27.91840251 H 19.46957577 31.57237839 28.04184957 H 18.19318700 31.28778667 26.84373185 H 18.15094415 30.40932319 28.37780206 H 16.58931036 30.56505715 30.64023734 H 18.28564325 30.05191422 30.58620793 C 18.01034602 32.14706297 31.00768259 C 18.73342976 32.58905646 33.44345957 H 18.26894696 31.62228339 33.66411784 H 19.80293451 32.50109369 33.67769586 C 17.57711851 30.72459322 31.08816182 H 17.51604271 30.41347950 32.13628991 S 18.70070880 35.44373288 29.00014304 Cl 20.85367096 34.58125204 28.62334220 Cl 16.51445765 36.10032028 29.55619819 N 18.01265810 32.90922393 29.84649774 C 18.49652205 34.14340879 30.12980207 H 17.81682106 33.42980715 27.89882176 N 18.80064967 34.17890280 31.45035975 C 18.50544655 32.94491358 32.01554673 C 19.35102556 35.39524155 32.09848366 H 19.46152445 36.08298361 31.24945068 C 20.74181318 35.14790773 32.68054751 H 21.38793196 34.66351267 31.93833560 H 20.72151826 34.54234013 33.59528615 H 21.19138294 36.11533027 32.93805234 C 18.34692322 36.01671966 33.06921763 H 17.37503131 36.15024384 32.57939589 H 18.71372512 37.00618546 33.37096768 H 18.21282687 35.42399404 33.98329380 H 18.29989609 33.32594845 34.12968682 NAME = C22H16S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C22H16S/c1-2-8-20-10-4-6-12-22(18-20)14-16-23-15-13-21-11-5-3-9-19(7-1)17-21/h3-6,9-16H,17-18H2/b15-13+,16-14+ # SMILES : S1/C=C/C2=CC=CC=C(C2)C#CC#CC2=CC=CC=C(/C=C/1)C2 # Smarts: Unknown # Reference code: TOYGET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.41123497 25.02254160 27.52370237 C 25.47655246 24.48807124 28.48082077 C 24.12481516 24.75389520 28.39349974 C 23.17712934 24.55777597 29.43687441 C 23.41772078 24.57869473 30.80375191 C 24.66629263 24.81294398 31.44559062 C 25.89300835 24.53498909 30.88157658 C 27.11878369 25.04025155 31.32723238 C 28.28483801 25.42594984 31.45331836 C 25.93690385 23.65401805 29.64606625 H 28.21415136 24.57970077 28.58120264 H 25.98656882 25.53028331 26.65370258 H 23.74895067 25.19667400 27.46712679 H 22.12634367 24.55854459 29.13846301 H 22.53495628 24.59413515 31.44628065 H 24.64527173 25.29469551 32.42496092 H 25.23835615 22.81610791 29.78872622 H 26.93920073 23.24223389 29.49370495 S 28.91800003 25.64999992 26.54990251 C 30.07723088 26.29465583 27.68721068 C 31.42476508 26.27745836 27.52370235 C 32.35944754 26.81192877 28.48082077 C 33.71118487 26.54610496 28.39349972 C 34.65887068 26.74222417 29.43687439 C 34.41827923 26.72130529 30.80375188 C 33.16970738 26.48705599 31.44559059 C 31.94299164 26.76501088 30.88157661 C 30.71721632 26.25974850 31.32723256 C 29.55116189 25.87405036 31.45331816 C 31.89909606 27.64598190 29.64606627 H 29.62184868 26.72029869 28.58120282 H 31.84943129 25.76971687 26.65370247 H 34.08704939 26.10332626 27.46712672 H 35.70965635 26.74145563 29.13846299 H 35.30104372 26.70586484 31.44628063 H 33.19072830 26.00530445 32.42496089 H 32.59764368 28.48389211 29.78872625 H 30.89679914 28.05776596 29.49370497 NAME = C11H12N2O2S2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H12N2O2S2/c1-13-11(16-2)10(8-12)17(14,15)9-6-4-3-5-7-9/h3-7,13H,1-2H3/b11-10+ # SMILES : CN[C]([C](S(=O)(=O)c1ccccc1)C#N)SC # Smarts: Unknown # Reference code: TEFWEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 27.67444289 22.47759159 23.08992982 N 29.92265957 21.58360856 22.06165987 C 29.37669388 22.65802899 22.65900753 C 29.35328001 20.25289289 21.96203816 H 28.33229206 23.16833949 25.31731727 H 28.84727998 19.97006617 22.89386805 H 28.62767600 20.17436690 21.13858484 H 30.16949786 19.54865624 21.76753674 H 32.72878653 21.68673754 24.32013570 H 33.37468302 21.48478478 26.72598169 H 30.88307082 21.73591848 21.73171112 S 31.86330638 23.95627262 22.75643549 O 32.34886025 22.76678200 22.04621908 O 32.22206139 25.27857402 22.28899466 N 28.97911659 26.09121272 23.46705932 C 30.09061072 23.84900608 22.86122663 C 29.47188620 25.06769145 23.18639192 C 27.48230663 23.37254635 24.65841798 C 32.38627967 23.81040768 24.45908333 C 32.72999655 22.55784851 24.97320485 C 33.09304220 22.45427470 26.31560502 C 33.10435335 23.59032219 27.12853544 C 32.76053781 24.83737221 26.60062886 C 32.40007335 24.95685545 25.25929315 H 27.36454181 24.44858211 24.50692862 H 32.77772865 25.72371524 27.23408945 H 32.13742069 25.92188261 24.82909267 H 33.38941246 23.50455774 28.17691213 NAME = C18H16Si:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H16Si/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H # SMILES : c1ccc(cc1)[SiH](c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TPHSIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.47217682 26.94212919 24.12466650 C 8.51415831 25.66807097 23.53119181 C 8.32376621 24.51374248 24.29080741 C 8.08810908 24.61357771 25.66418337 C 8.23275197 27.02270030 25.50638505 C 10.63660537 28.61756834 22.69885519 C 11.07866227 29.48093807 21.68080153 C 8.20929369 30.01493710 23.99715003 C 9.10919395 30.90827551 24.60112398 C 8.65016062 32.01894430 25.31270457 C 7.27990609 32.25493037 25.43175807 C 6.36968813 31.37765570 24.83701425 C 6.83247346 30.26930846 24.12785344 H 8.04381208 28.35795483 21.79851073 H 8.69812525 25.57472624 22.45872931 H 8.35743817 23.53460132 23.81205500 H 10.35070050 30.04146553 21.09036998 H 10.18319264 30.73715135 24.51069101 H 9.36411483 32.70223823 25.77364316 H 5.29817439 31.55962542 24.92525035 H 6.10932527 29.59154071 23.66911234 C 8.04249492 25.86954840 26.27091107 H 7.93773337 23.71261154 26.25946657 H 7.85646050 25.95210914 27.34220368 H 8.18903043 27.99944060 25.99126028 H 6.92020739 33.12263377 25.98531376 C 11.60207748 27.91286182 23.43654351 C 12.96402621 28.06559410 23.16784132 C 13.38376071 28.92760665 22.15374084 C 12.43794889 29.63592892 21.40852191 H 11.28601425 27.23142261 24.22823402 H 13.69878006 27.50888418 23.75035214 H 14.44659832 29.04622556 21.94155462 H 12.76126863 30.30828334 20.61324611 NAME = C7H7NO3:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-8-6(5)4-9/h2-4,8H,1H3 # SMILES : COC(=O)c1cc[nH]c1C=O # Smarts: Unknown # Reference code: NEDMOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.52658610 16.46811087 15.13878970 H 29.31324719 16.02645642 15.60599930 C 28.37371535 17.82916749 15.13371938 C 27.19745074 18.10353246 14.40936750 C 26.66342697 16.85885343 13.98850921 H 25.76088069 16.70941101 13.40856166 C 27.51134979 15.86728417 14.45726188 H 27.46040407 14.78961617 14.35271944 C 29.36300895 18.65362132 15.81403022 H 29.18939042 19.74697772 15.77788157 C 26.65116251 19.44563040 14.15469337 O 25.50208024 19.37437967 13.42654928 O 30.32900174 18.15759870 16.39072450 C 24.89547883 20.64634453 13.12965461 H 25.57931132 21.27453768 12.54525702 H 24.63104804 21.17453584 14.05423135 O 27.14017767 20.49631880 14.53255087 NAME = C15H15N3O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H15N3O2/c1-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)10-17-18-15(16)19/h2-10H,1H3,(H3,16,18,19)/b17-10+ # SMILES : NC(=O)N/N=C/c1ccc(cc1)Oc1ccc(cc1)C # Smarts: Unknown # Reference code: TUBREN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.03110907 30.84169750 22.05240153 C 14.93601599 29.98382853 22.26405838 C 15.09574130 28.74358275 22.86888674 C 16.36825255 28.33230553 23.27651337 C 17.47736646 29.16593707 23.06943580 C 17.30313972 30.40361578 22.46621722 C 17.56729255 26.74158416 24.59300664 C 17.86149453 27.42816183 25.77356715 C 19.72531982 25.90970779 26.18733696 C 19.40083829 25.23727621 25.00373249 C 18.33145135 25.64583531 24.20423768 H 13.93983698 30.30041339 21.95067968 H 14.24789004 28.08040125 23.03380620 H 18.46894378 28.83921454 23.37791141 H 18.16452439 31.04986703 22.30307145 H 17.25095976 28.27976192 26.07212503 H 19.99651324 24.37703397 24.69492435 H 18.08150462 25.12219266 23.28250771 C 18.93586918 27.01111567 26.55427398 H 19.16157341 27.54942096 27.47638891 O 17.10660288 36.13511695 19.70919677 N 16.76713783 32.96816806 21.18657281 N 16.46184194 34.13831051 20.59165768 N 18.68584181 34.78841289 20.71520338 C 15.81052468 32.13152544 21.41950369 C 17.42695667 35.10188192 20.28757611 H 14.77176694 32.37462923 21.13839320 H 15.50769109 34.37106589 20.30763506 H 19.43973708 35.36248951 20.36630629 H 18.87050844 33.84802773 21.04410106 H 21.45476147 24.66809991 26.56906435 C 20.87369544 25.46240952 27.05306661 H 20.51676933 25.07321825 28.01805526 H 21.55763350 26.29371892 27.27437171 NAME = C14H15N3O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H15N3O2/c1-17(2)14-15-9-11(13(18)19)12(16-14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19) # SMILES : OC(=O)c1cnc(nc1Cc1ccccc1)N(C)C # Smarts: Unknown # Reference code: TUBRUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.75792591 12.70447290 21.95767450 C 20.81038739 15.28082069 23.80259909 C 19.58998293 15.86363968 23.40900556 N 19.10574991 16.99240045 23.90110040 C 19.87670955 17.59885558 24.84051044 N 19.42119343 18.76956920 25.36444622 C 21.27867594 14.04168653 23.16342062 C 18.15881580 19.35458003 24.94980072 H 18.98435154 15.37455304 22.64444448 H 19.55604733 19.58160546 27.30001885 H 18.32359529 20.36960073 24.55626236 H 17.47252538 19.42700589 25.80816904 H 17.70796180 18.73068930 24.17582428 O 22.36918567 13.50627213 23.29218721 N 21.06221137 17.13233319 25.29744667 C 21.52773203 15.98663394 24.80487214 C 22.81094531 15.49866481 25.43897327 C 22.51762012 14.59733955 26.62905413 C 22.03246737 15.14009673 27.82743116 C 21.75354912 14.31900432 28.91931570 C 21.95377911 12.93964138 28.82949346 C 22.43552483 12.39093821 27.64064396 C 22.71402487 13.21326381 26.54708008 C 20.15974794 19.49307696 26.38306541 H 21.08546189 18.95911168 26.60559599 H 23.35529827 16.38940439 25.77763829 H 23.41583297 14.95624426 24.70707799 H 23.08139531 12.78320599 25.61604268 H 22.59786497 11.31565157 27.56147343 H 21.73782773 12.29739247 29.68338636 H 21.38142221 14.75787501 29.84555323 H 21.87058638 16.21633545 27.89941496 H 20.39724234 20.50870277 26.03021717 NAME = C18H15Cl2NO3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H15Cl2NO3/c19-15-7-4-8-16(20)17(15)14-10-12(22)9-13(18(14)21(23)24)11-5-2-1-3-6-11/h1-8,13-14,18H,9-10H2/t13-,14-,18+/m0/s1 # SMILES : O=C1C[C@@H](c2ccccc2)[C@H]([C@@H](C1)c1c(Cl)cccc1Cl)N(=O)=O # Smarts: Unknown # Reference code: TUDPAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.23854777 61.06899860 57.22716656 H 50.32021781 60.55806522 57.51549980 Cl 57.26037094 61.45109840 53.46458403 H 54.85699252 62.47953804 53.95728189 C 54.89164034 63.06690111 56.04547089 H 55.68276361 62.30293280 56.12694599 C 57.13671330 62.77884025 52.32723656 C 57.60319193 62.52705598 51.03897889 H 58.00892917 61.54664333 50.79933273 C 57.54202277 63.53575790 50.08257668 H 57.90265314 63.34979843 49.07188758 C 53.60771693 62.39064866 56.48688107 C 52.52092299 63.10913851 57.00110601 C 51.34548745 62.45251265 57.36743927 C 52.31618293 60.34250981 56.71783366 H 52.24481401 59.26053998 56.60764298 C 53.48883469 61.00073978 56.35255309 H 54.32978352 60.42795066 55.95605428 Cl 55.92940266 66.59567974 52.05708252 C 56.72745685 64.73499456 56.55414112 C 57.22241947 64.36527123 55.16259449 H 57.73847896 63.39514244 55.24437386 H 57.97980709 65.09858844 54.85992729 C 56.08697521 64.31260756 54.11788343 H 55.67296374 65.32858489 54.09055936 C 54.89895263 63.40857359 54.52966746 C 55.32524269 64.26512987 56.90127334 H 54.65122679 65.12391018 56.74849363 H 55.29357415 64.02518252 57.97165058 C 56.59277192 64.01777824 52.72069258 C 57.02174654 64.78094416 50.41748576 H 56.96675952 65.58284058 49.68474089 C 56.56030775 65.00633993 51.71426718 H 52.58242686 64.19135880 57.11267805 O 57.42090795 65.35446398 57.33885886 O 53.41502712 65.26183687 54.53500940 O 52.78701817 63.45335247 53.48262585 N 53.58907294 64.10745424 54.13994230 NAME = C14H18N2O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H18N2O3/c1-19-14(18)9-15-6-10-5-11(8-15)12-3-2-4-13(17)16(12)7-10/h2-4,10-11H,5-9H2,1H3/t10-,11+/m0/s1 # SMILES : COC(=O)CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1 # Smarts: Unknown # Reference code: TUHRIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.58846507 47.75209827 48.82768615 C 44.49620452 46.42839565 46.64104348 H 44.59987126 48.95116720 45.57242663 H 43.10687039 47.91013254 47.30801668 H 43.96885415 48.46438169 49.39271863 H 44.40529226 46.77308219 49.29034034 H 44.05211233 46.45502968 45.62427352 H 44.01710615 45.60074660 47.18612942 O 45.60379094 45.05344014 43.94324514 C 46.30531890 42.54143513 43.35922820 H 46.67741204 41.51525453 43.41903020 H 45.24527173 42.55173068 43.07731591 H 46.87697160 43.11693940 42.62075464 O 45.47834738 47.60693829 51.29778462 O 46.48382128 43.09347436 44.68121595 N 45.99368106 48.10160997 49.10739742 C 46.33787262 47.98776853 50.49542216 C 47.69494015 48.34512748 50.81105152 C 46.86655104 48.53913193 48.15021482 C 46.41167868 48.58985273 46.71179227 C 44.91499025 48.89839888 46.62495940 N 45.93295957 46.17835121 46.61639602 C 46.69955125 47.25005616 45.99747355 C 46.33494679 44.83959072 46.27678116 C 46.08397656 44.38207944 44.83296924 H 47.98158633 48.25596594 51.85670011 H 46.47198964 47.37498839 44.91873265 H 47.76779154 47.00500135 46.08805460 H 45.82632602 44.12335687 46.94144800 H 47.41190865 44.71805770 46.47549699 C 48.56341377 48.78723592 49.84834666 C 48.15048767 48.89340840 48.50299450 H 49.58309756 49.06435637 50.12062385 H 48.82851225 49.24674960 47.72910261 H 46.99997014 49.36809034 46.20619555 H 44.68727304 49.86947741 47.08851436 NAME = C12H12F3N3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H12F3N3/c1-7-6-10-16-9-5-3-2-4-8(9)11(12(13,14)15)18(10)17-7/h6H,2-5H2,1H3 # SMILES : Cc1cc2n(n1)c(c1c(n2)CCCC1)C(F)(F)F # Smarts: Unknown # Reference code: TUJZUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 31.71410483 29.36029671 32.72391709 F 29.96667255 28.82922902 33.90751372 C 25.65790408 30.81114255 31.87158658 H 24.66887165 30.74464826 31.39755465 C 26.38166673 29.46979521 31.82887449 H 26.57141839 29.19284536 30.77871342 H 25.76372198 28.66755056 32.25578079 C 28.54782576 30.75659140 32.28553414 C 27.70424017 29.52994368 32.59787429 H 27.48881394 29.51325502 33.67850813 H 28.27826370 28.61889818 32.39592466 C 29.88051744 30.87670985 32.65855574 C 30.70431489 29.87737685 33.46466103 H 26.48674009 31.66865661 30.07200795 N 31.86344297 32.27535300 32.52938602 C 32.06232693 33.49687792 31.98047588 C 29.91862896 33.04936641 31.59504851 C 30.89841883 34.01904400 31.39554877 H 30.76412483 34.96575659 30.88812484 N 28.62416364 32.97099190 31.26920175 C 27.95786325 31.87194700 31.58846709 C 26.50865981 31.85803054 31.15946224 H 26.11718913 32.87542528 31.29112719 H 25.48610443 31.10830676 32.91936012 N 30.56495337 32.00626649 32.29472257 C 33.42061207 34.10892632 32.05436153 H 34.10269028 33.44344692 32.59448883 H 33.39051070 35.07703375 32.57295091 H 33.82865885 34.28838622 31.05001391 NAME = C23H17NOS:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C23H17NOS/c1-25-16-11-12-20-18(14-16)19(13-15-7-3-2-4-8-15)23-22(24-20)17-9-5-6-10-21(17)26-23/h2-12,14H,13H2,1H3 # SMILES : COc1ccc2c(c1)c(Cc1ccccc1)c1c(n2)c2c(s1)cccc2 # Smarts: Unknown # Reference code: OPEBUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.62972370 18.14031753 29.96941938 H 46.63857374 17.48883445 30.84244679 C 47.36049823 17.82937285 28.84460751 H 47.95644809 16.91951335 28.82626062 C 48.80197596 17.28310754 26.46896094 H 48.18617203 16.37540143 26.56887159 H 49.24765684 17.30611913 25.46964612 H 49.60550695 17.26597798 27.22220588 H 41.96830160 20.71412384 23.59557045 H 44.08593907 21.97780827 23.23556836 S 43.25522966 22.91975339 30.53037885 O 48.01483938 18.46650548 26.56465511 N 45.14342435 19.54170469 31.18545680 C 44.32019503 21.57778111 30.15188562 C 44.40777322 20.63817875 31.23425291 C 43.59766566 21.04428540 32.36760604 C 42.92121890 22.25860245 32.12629119 C 42.08484650 22.82746194 33.08860860 H 41.56440877 23.76530879 32.89716815 C 41.93151955 22.16409897 34.30502342 H 41.28305933 22.59361957 35.06850815 C 42.59902512 20.95513298 34.55851635 H 42.46275360 20.45607854 35.51740891 C 43.43055733 20.39275496 33.59591732 C 45.01587040 21.38132267 28.97463486 C 45.81023445 20.19569330 28.89960864 C 45.83808321 19.31271639 30.04049367 C 47.32628234 18.69711357 27.72246149 C 46.56407026 19.85362362 27.75586064 H 46.54980285 20.48069526 26.86662000 C 44.92949463 22.35688050 27.83007479 H 44.50305028 23.30233849 28.20325508 H 45.94207831 22.60658511 27.47924971 C 44.10313172 21.87512918 26.64898496 C 42.91395206 21.16064593 26.84003032 H 42.58530216 20.92065079 27.85174143 C 42.15008018 20.74782434 25.74877011 H 41.22768780 20.19139645 25.91617365 C 42.56401250 21.04061108 24.44781545 C 43.74919664 21.74898557 24.24687146 C 44.51162800 22.16040320 25.34085101 H 45.44150975 22.70859264 25.17725011 NAME = C7H15Cl4N3O2P3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C7H15Cl4N3O2P3/c1-5(2)17(7(4)16-6(3)15)12-18(8,9)14-19(10,11)13-17/h5,17-19H,4H2,1-3H3 # SMILES : CC(P1([N]P(Cl)(Cl)[N]P([N]1)(Cl)Cl)C(=C)OC(=O)C)C # Smarts: Unknown # Reference code: TUNYUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 193, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.27589940 38.50209115 22.33235429 H 15.62932412 37.99788923 21.42916996 H 14.75626527 39.43338673 22.08138898 Cl 17.64259977 35.32758021 25.55074802 N 15.95720924 37.61079016 26.41973754 Cl 15.51233994 35.07243586 27.84869809 P 18.20216042 38.22852158 28.59914472 P 16.80408644 36.42397632 27.03645415 N 17.94025447 36.72723163 28.12201257 P 16.29453490 39.15672685 26.79465827 O 16.07323949 39.73445252 24.18869495 O 17.50654829 38.21513881 23.24015602 C 16.92647278 39.93915430 25.27434882 C 18.06422373 40.62616882 25.20354035 C 16.43288003 38.75468085 23.25365852 H 14.09055905 39.81704591 26.32391331 H 15.34861556 41.98144013 26.54868266 H 18.65793304 40.77577260 26.10276828 H 18.42421338 41.03156343 24.25885334 Cl 18.02111006 38.29017163 30.62529664 Cl 20.19056290 38.60983883 28.37289905 N 17.36482862 39.42453295 27.98542471 C 14.72107437 39.98428071 27.21345560 C 14.08957541 39.28457011 28.42440451 C 14.91962576 41.48912130 27.43075713 H 13.11120412 39.73354524 28.64297798 H 14.71981915 39.39925203 29.31695438 H 13.94004962 38.21315836 28.24239648 H 15.58399149 41.67873600 28.28408096 H 13.95154980 41.96273180 27.64303378 NAME = C16H18N2O(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H18N2O/c1-18(2)14-10-8-13(9-11-14)12-17-15-6-4-5-7-16(15)19-3/h4-12H,1-3H3/b17-12+ # SMILES : COc1ccccc1/N=C/c1ccc(cc1)N(C)C # Smarts: Unknown # Reference code: TUPHOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.94391611 18.26719077 36.33510981 C 28.61267682 20.15375360 35.34661378 H 27.92319228 20.94266371 35.02918157 H 28.95594849 20.36232187 36.37311984 H 28.08720639 19.18479678 35.33065954 C 32.17954209 21.20335190 30.47691564 C 31.92075231 22.55996653 30.75072671 C 32.37287760 23.18110314 28.43308759 C 32.64717072 21.81789844 28.16250540 H 32.94247101 21.50252738 27.16482943 C 32.54467888 20.86358431 29.16374510 H 32.75902653 19.81996214 28.92455931 H 32.34411753 22.97954594 25.67664280 H 33.99775349 23.45837172 26.14620556 N 31.74136519 20.41692160 32.71428992 C 32.08533912 20.17459305 31.49784093 H 32.31532283 19.14433015 31.16287463 H 31.64177322 22.83854384 31.76666871 C 31.77848190 19.40173398 33.66637756 C 30.71519780 19.30881559 34.60589434 C 30.75887084 18.34716963 35.61875582 C 31.84987150 17.47677552 35.72181311 H 31.87034050 16.73952509 36.52413754 C 32.90200280 17.56110467 34.81426463 H 33.76216992 16.89797838 34.90209670 C 32.85931640 18.51616848 33.79710039 H 33.69711476 18.62041875 33.10697085 N 32.44445136 24.13783369 27.44340636 C 32.01548961 23.52442631 29.76482222 H 31.81228396 24.56034881 30.02619418 C 32.29796677 25.54324196 27.77408984 H 32.32443154 26.13031432 26.85092910 H 33.10160322 25.90999698 28.43738402 H 31.33359075 25.73992680 28.26531566 C 32.94254719 23.78539972 26.12735978 H 32.86858431 24.65877390 25.47220833 NAME = C11H15N3S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H15N3S/c1-3-12-11(15)14-13-8-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H2,12,14,15)/b13-8+ # SMILES : CCNC(=S)N/N=C/c1ccc(cc1)C # Smarts: Unknown # Reference code: TUPQEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.10839884 25.81456159 18.31794766 C 33.23342606 25.14167742 18.82944148 H 33.80081398 24.47884509 18.17343239 C 31.80076366 26.82444202 20.50863180 C 31.40299564 26.65744599 19.18398720 H 30.52672060 27.19289191 18.81551971 C 31.68473679 25.62557978 16.88719547 H 30.80933630 26.23888230 16.64213181 H 32.49280589 25.89738984 16.19265166 H 31.42792445 24.57564130 16.68357194 H 34.02940604 26.65921249 24.79821582 N 34.32465995 25.76677880 22.94042386 C 32.92410596 26.15085116 21.01614044 C 33.30378413 26.35368595 22.40368433 H 32.67737827 27.04056021 22.99669222 H 31.23326936 27.48776557 21.16374339 H 34.51108141 24.77105715 20.52123256 S 35.92474260 25.80740390 26.49836521 N 34.59612423 26.02249976 24.23295900 C 35.66008884 25.43081736 24.89090523 N 36.37838734 24.58242233 24.13011861 H 36.08046888 24.51171759 23.15872469 C 37.57511882 23.88822653 24.57731378 H 37.46081636 23.71201777 25.65500504 H 37.59562167 22.91079688 24.07416026 C 38.86212022 24.66679583 24.30290482 H 39.73316790 24.09435683 24.64984168 H 38.98993788 24.86439686 23.22985041 H 38.84797138 25.62635432 24.83472810 NAME = C19H15NOS:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H15NOS/c21-22-20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H # SMILES : O=[S][N]C(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TURYUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 3.25177252 11.71981404 21.18835922 C 3.08084030 11.05946504 19.13875325 H 2.53119209 10.15200090 19.38837254 C 3.38222494 11.35754868 17.81004834 H 3.07021275 10.68201974 17.01330640 C 4.08274247 12.52169817 17.48961124 H 4.31703215 12.75276087 16.45264418 H 2.95896474 16.02784954 18.08789521 H 2.13766045 17.80229979 19.59238625 C 4.49003932 13.40619490 18.49374655 C 4.17923925 13.10326707 19.82575096 H 4.48137386 13.78410804 20.62042100 H 9.05757880 11.89041193 18.93645761 H 6.63079147 12.30463586 18.80203486 O 5.64574369 17.51713258 16.36851195 S 5.15486645 16.21957137 15.86358030 N 5.04269978 14.97794810 16.73711650 C 5.31383533 14.66828745 18.15629282 C 4.86273137 15.81166948 19.08718440 C 3.59285759 16.37591409 18.90409210 C 3.12393729 17.36926299 19.75878840 C 3.91095620 17.80563364 20.82722842 C 5.16500412 17.23408425 21.03092107 C 5.63819384 16.24317211 20.16695135 H 6.61987652 15.80573955 20.33980469 C 6.83266167 14.38216993 18.25238121 C 7.75146220 15.40970533 17.98109082 H 7.39493543 16.40617111 17.72181435 C 9.12166744 15.17412466 18.05562604 H 9.81723710 15.98651707 17.84504162 C 9.60268372 13.90854189 18.40067688 H 10.67551692 13.72523900 18.45838992 C 8.69804593 12.88390567 18.66842928 C 7.32230731 13.11791686 18.59226794 H 3.54539725 18.58390984 21.49675356 H 5.78663380 17.55918083 21.86523364 NAME = C11H12F6O7:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C11H12F6O7/c1-23-6(19)8(21,10(12,13)14)3-5(18)4-9(22,7(20)24-2)11(15,16)17/h21-22H,3-4H2,1-2H3/t8-,9-/m0/s1 # SMILES : COC(=O)[C@](C(F)(F)F)(CC(=O)C[C@@](C(F)(F)F)(C(=O)OC)O)O # Smarts: Unknown # Reference code: TUTVOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 23.92537595 29.48429658 19.03537506 F 23.25696170 28.65342662 17.13001500 F 23.58584687 21.31686723 19.57507474 O 26.18680326 25.31417658 19.52652713 O 25.43318347 26.98521564 16.91279372 H 26.39594046 27.13728575 16.78935072 O 26.33440603 28.28750541 20.11942200 O 26.23707769 22.32976045 18.97406868 C 24.97567699 25.35746815 19.41176368 C 24.24977391 26.61516242 18.96987941 H 23.87227699 27.10610931 19.88141444 H 23.36918510 26.35171276 18.36704924 C 25.13457354 27.56789304 18.15717677 C 24.35114661 28.89375255 17.88887776 C 26.48042881 27.91170379 18.84794538 C 24.09288779 24.15700883 19.70185737 H 23.86643923 23.68192345 18.73368359 H 23.13255088 24.48619084 20.12319929 C 24.73673911 23.15651125 20.66916443 C 26.16270779 22.71234375 20.24968038 H 27.42501477 21.63525093 17.48127197 F 22.62668502 22.21591278 21.31843232 F 24.39150280 20.95407068 21.57591563 O 24.83142692 23.73397773 21.94783476 H 25.73989258 23.51826670 22.25353934 C 27.56578693 28.57993019 20.82265749 H 27.25794997 28.89515391 21.82225151 C 23.82574816 21.89125755 20.78214867 H 27.94436945 21.12100082 19.12934538 O 27.52395729 27.87155066 18.22708036 O 27.06831227 22.69015220 21.05929588 C 27.55727664 21.94572009 18.52024289 H 28.23367263 22.80589599 18.58783104 H 28.11542936 29.37873638 20.31194454 H 28.18478577 27.67638475 20.87134807 NAME = C24H14S4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C24H14S4/c1-2-8-18-17(7-1)25-21-13-12-15(14-23(21)27-18)16-6-5-11-22-24(16)28-20-10-4-3-9-19(20)26-22/h1-14H # SMILES : c1cc2Sc3ccccc3Sc2c(c1)c1ccc2c(c1)Sc1c(S2)cccc1 # Smarts: Unknown # Reference code: OTAMAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 12.80394795 21.84307870 28.90741868 C 13.07653924 23.00686188 26.41454732 C 13.60883863 23.10976746 25.12528887 C 14.60387217 22.22696919 24.71320865 C 13.51072719 21.99138477 27.28557757 C 11.09501964 22.17253683 28.58976252 C 10.13057531 21.40550620 29.25450043 C 8.77680662 21.70520238 29.10869559 C 8.37641308 22.74261471 28.26329037 C 9.32927655 23.47973121 27.56148038 C 10.69176507 23.21265175 27.73858253 H 13.24055076 23.88779760 24.45749054 H 7.31842859 22.96975392 28.13611140 H 9.02530004 24.27262876 26.87839565 H 14.52828415 18.42019574 26.36338156 H 10.45177549 20.58196377 29.89190856 H 8.03378361 21.11639850 29.64556157 H 15.43517799 16.61451617 27.80425689 S 16.49486970 16.62107706 30.45956309 C 19.06745891 16.43983422 31.37429503 H 21.04969054 16.23864204 32.18905086 H 19.01640326 15.41048848 31.01982901 C 15.04692018 21.22735480 25.57590771 C 14.50973085 21.08504242 26.86388452 C 15.46431011 17.65060615 28.14112338 C 14.96691064 18.66664584 27.32997680 C 15.01681768 20.00583166 27.74569662 C 15.59140343 20.30164973 28.98887998 H 15.03365430 22.31915863 23.71632922 H 15.83547044 20.54348800 25.26237505 H 15.69308571 21.33815464 29.31118724 S 16.65124044 19.71229761 31.43509953 C 15.98701055 17.94579681 29.40503268 C 16.05141529 19.28320560 29.82774572 C 18.03600694 18.62335861 31.60173390 C 19.20199607 19.10027163 32.21240121 C 20.27477547 18.24046063 32.44365769 C 20.20758038 16.91001800 32.02452177 C 17.96861099 17.28512974 31.18024654 H 19.25589254 20.14682472 32.51176422 H 21.16977123 18.61642415 32.93822735 NAME = C14H12Cl2O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H12Cl2O4/c1-7(8-4-5-9(15)10(16)6-8)11-12(17)19-14(2,3)20-13(11)18/h4-6H,1-3H3 # SMILES : O=C1OC(C)(C)OC(=O)C1=C(c1ccc(c(c1)Cl)Cl)C # Smarts: Unknown # Reference code: TUXWAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 69.22590840 61.84755115 53.90743787 C 69.31646404 62.00720659 52.54882061 C 68.25018612 61.32294571 51.75617339 C 66.92450651 61.20829412 52.42561098 H 68.83481894 59.20306799 53.22196894 O 70.17733874 62.72538311 52.09812273 O 65.84140476 61.23223803 51.88396137 C 68.47178476 60.88348084 50.48405429 C 69.83429399 60.88230105 49.89342163 C 70.86615700 60.15772410 50.49898600 H 70.69247497 59.62002346 51.42938029 C 70.09242422 61.54139226 48.68285322 H 69.30770275 62.11642914 48.19361322 C 67.40965689 60.31119512 49.59388441 H 66.48778631 60.07308619 50.12879171 H 67.14603027 61.05720723 48.82584131 H 67.79802603 59.43517801 49.05885720 C 68.25383612 60.92110102 54.43796533 C 68.04892963 61.32396051 55.88527305 H 67.71371027 62.36570232 55.93308962 H 67.29138166 60.68165671 56.34836962 H 68.99108991 61.22574314 56.43636734 C 68.72826872 59.47842855 54.27801890 H 69.69889625 59.35324250 54.77194198 H 68.00307351 58.79840197 54.73995457 Cl 73.36927522 59.18384127 50.71640899 C 72.13557220 60.10358426 49.92703358 C 72.39212045 60.79051074 48.73069900 C 71.36189474 61.50904319 48.11937638 H 71.57101121 62.04341513 47.19455469 Cl 73.95449016 60.75794305 47.99450696 NAME = C12H12N2O3S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H12N2O3S/c1-18(15,16)14-11-8-5-9-13-12(11)17-10-6-3-2-4-7-10/h2-9,14H,1H3 # SMILES : CS(=O)(=O)Nc1cccnc1Oc1ccccc1 # Smarts: Unknown # Reference code: TUYBIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.38656318 32.33087633 27.75883840 O 33.00832254 31.44872565 29.93304590 C 34.37949219 31.52539217 29.99924126 N 35.01895859 32.53834276 29.45475976 C 37.07776250 31.59234979 30.24519711 C 36.38789831 30.52891987 30.83599260 C 35.00125053 30.47022348 30.71017723 N 34.18584143 29.46697410 31.27110770 S 34.54833474 27.82488922 31.23714526 O 35.84121366 27.63947528 31.85735506 C 34.72462796 27.42774696 29.49720038 H 33.06219939 31.62812115 27.27406033 H 36.91045011 29.75163745 31.38977290 H 33.18851932 29.62207373 31.12463021 H 33.76682780 27.59933277 28.99589945 H 35.51643418 28.05242868 29.06945170 H 35.00564819 26.37029838 29.44254066 O 33.35894266 27.17849849 31.74383664 C 30.73742068 34.10161150 27.64836727 C 30.66727180 34.12620729 29.04158332 C 31.45640524 33.26005421 29.80080943 C 31.59763439 33.20391755 27.01119746 C 36.35880910 32.57000287 29.56892224 H 30.12176919 34.77943250 27.05813531 H 29.99721932 34.82282896 29.54471152 H 31.41993307 33.26364703 30.88919664 H 31.65462374 33.18009472 25.92318326 H 36.85797663 33.41844301 29.09801847 H 38.16142763 31.65873573 30.32547249 NAME = C10H16O4(3):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H16O4/c1-2-6-12-10-14-8-4-3-7-13-9-11-5-1/h1-4H,5-10H2/b2-1-,4-3- # SMILES : C1OC/C=C\COCOC/C=C\CO1 # Smarts: Unknown # Reference code: TXCTDD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.31918946 26.90904148 25.11066679 C 16.36628673 27.58878544 30.85926161 H 15.60903357 27.15637931 31.54235973 H 16.41357784 26.94826588 29.96759790 O 14.97234841 28.30736749 28.42540392 C 15.95053666 28.96090386 27.59191663 C 16.16769336 28.09808104 26.39101901 H 16.87694800 29.12470692 28.15983150 H 15.56191037 29.95383449 27.29170503 H 15.27220911 27.90685323 25.79376817 O 15.95558859 28.91973912 30.48681395 C 14.80100869 28.93685972 29.67630100 H 13.96508241 28.39418810 30.15045262 H 14.55588621 30.00678260 29.56106718 O 19.05391289 26.31746088 27.06584767 C 20.20849279 26.30034027 27.87636062 H 21.04441907 26.84301190 27.40220899 H 20.45361527 25.23041740 27.99159444 O 20.03715307 26.92983250 29.12725770 C 19.05896482 26.27629614 29.96074499 C 18.84180813 27.13911896 31.16164260 H 18.13255348 26.11249308 29.39283011 H 19.44759111 25.28336551 30.26095659 H 19.73729237 27.33034678 31.75889344 C 18.64321476 27.64841456 26.69340000 H 19.40046791 28.08082069 26.01030189 H 18.59592364 28.28893412 27.58506372 C 17.68875545 27.70113147 31.54644870 H 17.69031202 28.32815852 32.44199482 NAME = C12H13NO5:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H13NO5/c1-16-8-5-3-7(4-6-8)10-9(11(14)17-2)13-12(15)18-10/h3-6,9-10H,1-2H3,(H,13,15)/t9-,10+/m0/s1 # SMILES : COC(=O)[C@H]1NC(=O)O[C@@H]1c1ccc(cc1)OC # Smarts: Unknown # Reference code: UBAZAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.07479602 30.65121860 30.09955733 H 21.98055167 30.25216569 35.78788056 C 21.27230575 31.86642908 33.90392281 C 20.14113695 32.61103774 34.26466496 C 21.15863311 30.93107740 32.87388763 H 22.03229168 30.34757501 32.57708678 C 18.92961694 32.41706940 33.61495118 H 18.04843370 32.99793518 33.88426087 C 19.94623104 30.72108871 32.21421426 H 19.89532935 29.98725579 31.41302149 C 18.82116518 31.46821587 32.58731018 O 17.58742153 31.35538730 32.01308452 C 17.42765049 30.41181326 30.95834234 H 17.63707264 29.38497303 31.29825385 H 20.21246081 33.36342169 35.04917198 N 22.47630503 31.96056825 36.93791640 C 22.67146268 33.27673102 36.56448414 O 22.76395752 33.32411722 35.18925278 C 22.59075795 32.00675773 34.62386865 H 23.41622839 31.83214020 33.92242870 C 22.73811888 31.04794514 35.85528741 C 24.09674860 30.33942129 35.86175678 O 24.52423655 29.72427818 34.90764193 O 24.72619741 30.45480151 37.05028959 C 26.00615219 29.78691443 37.13846089 H 26.36783723 29.98676428 38.15006233 H 26.69825333 30.19326055 36.39173552 H 25.88677607 28.70968455 36.97219146 H 22.66622427 31.71503050 37.90165503 O 22.73413587 34.25326940 37.27064424 NAME = C16H12BrNO2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12BrNO2/c17-13-7-3-2-6-12(13)16(9-10-19)15(20)11-5-1-4-8-14(11)18-16/h1-8,10,18H,9H2/t16-/m0/s1 # SMILES : O=CC[C@]1(Nc2c(C1=O)cccc2)c1ccccc1Br # Smarts: Unknown # Reference code: UBEBIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.32827764 19.40658227 20.88716238 C 20.12200045 19.63723672 19.45956065 C 19.34786521 18.93441458 18.53193029 H 18.77849545 18.06298482 18.85520358 C 19.33148690 19.36922514 17.21210667 H 18.74231892 18.84063263 16.46432157 C 20.08419842 20.49922745 16.83544908 H 20.06270356 20.82597738 15.79523540 C 20.85209213 21.21659381 17.74735718 C 19.90537734 21.95998217 22.77692927 O 19.86779376 18.55510583 21.62692946 C 20.47748627 22.52431175 25.05579666 H 20.23962930 23.04104399 25.98498542 C 19.61097372 22.61958927 23.96984371 H 18.69331074 23.19996105 24.04256713 H 21.41771044 22.09500402 17.43755907 C 20.86158293 20.78105001 19.08107816 C 21.42299236 20.46697804 21.32399836 C 22.71869730 19.62445304 21.40848564 H 22.66418313 18.89167027 22.22769780 H 22.78984375 19.00597302 20.49279733 C 24.02857135 20.37310941 21.47123146 H 24.89895131 19.74209331 21.78508710 C 21.07636753 21.19396958 22.61718010 N 21.48739033 21.35401225 20.15966057 O 24.19699971 21.53932495 21.17591467 H 22.31080409 21.94071821 20.06289575 C 21.91464806 21.11051566 23.73956731 H 22.82634376 20.51954887 23.68469860 C 21.63409692 21.75900563 24.93940817 H 22.32253802 21.66280618 25.77795300 NAME = C8H4I2S2:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C8H4I2S2/c9-7-3-1-5(11-7)6-2-4-8(10)12-6/h1-4H # SMILES : Ic1ccc(s1)c1ccc(s1)I # Smarts: Unknown # Reference code: NEPHIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 137, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 45.55727798 45.33876323 49.33585725 C 43.96206053 45.87021953 48.94611804 H 43.00852461 46.93092240 47.30561445 C 45.19173685 46.58406395 47.11765703 H 45.36159007 47.05878037 46.15254662 C 43.91864707 46.51896692 47.73375583 C 46.20435647 45.98937856 47.85239750 C 49.89415293 45.33623308 47.66144417 C 47.60844353 45.86582144 47.54280250 H 50.80427539 44.92427760 48.08958555 C 48.62106315 45.27113605 48.27754297 H 48.45120993 44.79641964 49.24265339 I 51.42675082 46.34970582 45.14734087 S 48.25552202 46.51643677 46.05934274 C 49.85073947 45.98498046 46.44908196 NAME = C12H10O4S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H # SMILES : Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O # Smarts: Unknown # Reference code: TEKKUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.91650669 34.57198624 32.58225992 C 28.32769878 33.37001547 31.99683934 C 27.44551122 32.30019714 31.91845922 C 26.14658543 32.43299689 32.42744742 C 28.80174092 36.77709178 31.09775335 C 27.79051579 37.73435523 30.96491588 C 27.58882323 38.36424734 29.74367363 C 28.40177337 38.03544551 28.65054013 C 29.41854696 37.08101988 28.78800017 C 29.61705921 36.45083801 30.01245561 H 24.46206589 31.56684637 32.71783350 H 28.79041051 38.37643804 26.80530725 H 29.34560447 33.27472191 31.62176084 H 27.74589929 31.35218480 31.47486737 H 27.17811152 37.99343265 31.82731999 H 30.05858843 36.83778108 27.93738686 H 30.41398903 35.71960984 30.13841899 S 29.04377533 35.95241385 32.66112116 O 28.57290325 36.84448244 33.71047433 C 25.73917871 33.63606826 33.01934583 C 26.62501836 34.70626689 33.09516684 H 24.73057146 33.73073566 33.42689179 H 26.32784740 35.64128448 33.56748423 O 28.15880377 38.68520098 27.47488230 H 26.81344199 39.11853098 29.61883360 O 30.39799834 35.41888007 32.67106186 NAME = C12H13NO5(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H13NO5/c1-3-17-11(15)12(16)10(14)13(2)8-6-4-5-7-9(8)18-12/h4-7,16H,3H2,1-2H3/t12-/m1/s1 # SMILES : CCOC(=O)[C@]1(O)Oc2ccccc2N(C1=O)C # Smarts: Unknown # Reference code: UCOMOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.58169616 19.78679100 25.42021677 C 18.70849119 19.71104782 25.08700055 H 18.90328757 18.91864149 25.80809223 C 19.78304141 20.23769604 24.37966735 H 19.81472204 22.10386011 20.82447093 C 19.59318435 21.25954000 23.43209156 C 18.29841596 21.75282812 23.22816345 H 18.12855925 22.54931287 22.50694308 C 17.22068187 21.22508667 23.93938852 H 16.22118133 21.62093546 23.76533478 H 25.20365046 18.98851256 21.40827768 O 21.02949427 19.69715455 24.58314263 C 22.11267153 20.61490094 24.38381287 C 23.39338691 19.74162530 24.37431330 O 24.24945101 19.89341535 25.22588635 O 23.39281995 18.85285658 23.38988921 C 24.59245589 18.02788564 23.25042329 H 24.22145829 17.10772906 22.78529764 H 24.97717004 17.80337756 24.25278345 C 25.62376545 18.72771773 22.38724586 H 26.48158840 18.05950475 22.23063116 H 25.98569093 19.64476619 22.86703316 C 20.51341115 22.57233899 21.52922429 H 21.49137501 22.69714543 21.05694397 H 20.12747798 23.55862221 21.82251398 C 21.98802864 21.39734588 23.06362414 O 22.99048080 21.73212393 22.44224526 N 20.70238495 21.71751019 22.69513933 O 22.21102340 21.53216679 25.42503197 H 23.01366823 21.26505163 25.92699157 NAME = C6H12O3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H12O3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2/t4-,5+,6- # SMILES : O[C@@H]1[C@H](O)CCC[C@@H]1O # Smarts: Unknown # Reference code: LONGAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.78419024 49.15591614 49.21685559 H 47.31169277 49.30247422 46.57693549 C 48.16244479 48.96692671 47.18545802 C 50.68088871 48.96360853 47.43521806 C 49.20388521 49.16827643 49.49245768 O 49.14522754 47.73810836 49.73417142 H 49.59659470 48.93872219 45.55429945 H 48.10317830 47.86769678 47.24123793 H 50.72135836 47.86319905 47.49865895 H 49.24798984 47.59849395 50.68546854 H 51.60169370 48.16655658 49.74660935 C 49.49686769 49.38180853 46.55506662 C 50.55371050 49.53164653 48.85163155 C 48.01144127 49.54200820 48.59874091 O 51.63822638 49.13687426 49.69658930 H 49.10898718 49.69746765 50.45311155 H 50.61614653 50.63148454 48.80844870 H 47.97220120 50.64208562 48.53637457 H 49.51358869 50.47546957 46.40870764 H 51.63562509 49.29589784 47.00513657 NAME = C17H12NOP:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C17H12NOP/c19-20(13-7-2-1-3-8-13)16-11-5-4-9-14(16)15-10-6-12-18-17(15)20/h1-12H/t20-/m0/s1 # SMILES : O=[P@@]1(c2ccccc2)c2ccccc2c2c1nccc2 # Smarts: Unknown # Reference code: UCUSAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.57674909 21.62270619 25.37505650 C 18.64949985 22.50081527 26.53593423 C 18.28349061 20.10181882 26.77933728 H 18.63524980 19.12049457 27.09856871 C 17.37886256 22.64082823 25.97012261 H 17.01443999 23.61807459 25.65213542 C 17.01267991 20.25137554 26.21665414 H 16.36615549 19.38311741 26.09223717 H 18.63877128 25.35965083 26.05174258 C 23.81599157 19.13546163 26.04584013 H 24.60503551 18.48652332 26.42580064 H 24.41817645 18.92431722 23.98427060 C 19.09333301 21.22187547 26.93492706 C 21.79254873 20.79926550 25.07028037 H 21.00169186 21.44467137 24.68522733 C 21.89739178 20.55270044 26.44616798 C 20.82916367 23.11215558 27.37771913 C 19.63394403 23.56969262 26.78525902 N 21.87267338 23.87656142 27.69400019 C 22.91122542 19.72011072 26.93351143 H 22.97451430 19.53996687 28.00670794 C 21.74857343 25.18767676 27.43171577 H 22.60319005 25.81339516 27.69760825 C 23.71085132 19.38171274 24.67622683 C 22.69881466 20.21380820 24.18868196 H 22.61618815 20.40462252 23.11868347 C 19.53147482 24.93580305 26.51312138 C 20.61008891 25.75334618 26.84891559 H 20.57545691 26.82566374 26.65881450 P 20.76344679 21.29450511 27.65803392 O 20.94746597 20.77351179 29.04389817 NAME = C15H13NO3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H13NO3/c1-18-13-9-5-4-8-12(13)16-14-10-6-2-3-7-11(10)15(17)19-14/h2-9,14,16H,1H3/t14-/m0/s1 # SMILES : COc1ccccc1N[C@H]1OC(=O)c2c1cccc2 # Smarts: Unknown # Reference code: UDARIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.94253591 11.45823831 26.84831735 C 24.48442798 11.44388857 26.56955502 C 23.42581620 11.85925836 27.37412707 H 23.61340521 12.25285582 28.37261446 C 22.13585585 11.75414464 26.85323414 H 21.28126860 12.06703437 27.45255101 C 21.92375540 11.25219792 25.56081356 H 20.90678565 11.18390526 25.17469607 C 22.99313606 10.83855300 24.76030191 H 22.82692122 10.45319914 23.75445052 C 24.27489525 10.93962336 25.29119185 C 25.60364109 10.57799722 24.68140292 H 25.73207434 9.48934522 24.57318555 C 26.87964303 10.88660200 22.58035705 C 26.99132558 11.64407390 21.38793424 N 25.83364423 11.20857259 23.44507572 O 26.53126369 11.82365300 27.83818458 O 26.58561750 10.96018579 25.73890028 O 26.06222256 12.65013181 21.26908006 H 25.41924855 12.12352973 23.30200447 C 26.13746352 13.48891588 20.12184281 H 27.10531612 14.01181069 20.06880247 H 25.33351145 14.22309358 20.23424097 C 27.97946401 11.34896641 20.45304533 H 28.06098867 11.93133161 19.53760565 C 28.87306637 10.29598563 20.68697295 H 29.64266305 10.07159732 19.94981663 C 28.78101311 9.55770130 21.86152229 H 29.48543295 8.75142615 22.06159535 C 27.79849863 9.85898209 22.80933366 H 27.76884477 9.30460465 23.74585605 NAME = C10H12O9:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H12O9/c1-17-9(15)5-3(7(11)12)4(8(13)14)6(19-5)10(16)18-2/h3-6H,1-2H3,(H,11,12)(H,13,14)/t3-,4+,5-,6+ # SMILES : COC(=O)[C@@H]1O[C@@H]([C@H]([C@H]1C(=O)O)C(=O)O)C(=O)OC # Smarts: Unknown # Reference code: UDASAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.28243343 46.09546788 48.63948705 C 47.70188346 44.91171390 47.33799143 H 48.40721456 44.73120265 46.51807654 H 47.04356176 44.05050340 47.47728485 H 47.11926570 45.81461773 47.11798759 O 48.28198392 50.13651405 51.70372279 H 48.26728809 50.74409536 52.46878798 O 48.29183236 47.23193118 53.21120573 H 48.48619321 46.95191337 54.12700891 H 49.01489187 48.86096179 49.78571585 C 49.04560803 47.04223344 50.96916106 H 47.97493144 46.98522617 50.73406103 O 49.50235605 46.85814584 47.72352048 O 50.89399441 50.12695423 48.74403587 O 52.39763404 48.49122648 48.27459048 C 52.79788520 49.22712098 47.09951792 H 53.13421704 50.23535436 47.37019577 H 53.61598402 48.64916164 46.66211339 H 51.95868441 49.30117508 46.39730522 O 51.18558596 46.79981659 49.99969841 O 50.29967632 49.67983011 52.62203528 O 50.02841532 45.82640916 52.84830603 C 49.91658255 46.17812492 50.03482068 H 50.04998834 45.16673796 50.43861987 C 51.04156941 48.20906361 50.21005468 H 51.73172767 48.49714972 51.02132121 C 49.58428572 48.47016656 50.63681378 C 51.40794078 49.05204237 48.98541093 C 49.46560496 49.47782685 51.76587151 C 49.21631036 46.61538863 52.42432618 NAME = C20H15N:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C20H15N/c1-2-15-11-13-16(14-12-15)21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h2-14H,1H2 # SMILES : C=Cc1ccc(cc1)n1c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: UDIGUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.18971602 43.97207219 41.34400078 H 31.77032886 43.12301376 40.98256244 C 29.89541751 44.19223506 40.88106168 H 29.45933839 43.51553614 40.14701956 C 29.13877093 45.27667970 41.35769374 H 28.12322670 45.42363324 40.99051889 C 29.65566414 46.16873328 42.29534345 C 30.96118188 45.95248515 42.74391848 N 31.70622342 46.66781494 43.68494330 H 29.05671130 46.99868383 42.66684771 C 31.27553026 47.83105102 44.36943654 C 30.86681396 48.96388265 43.64978354 H 30.90254745 48.94532222 42.56111266 C 30.43861797 50.10228150 44.31836915 H 30.13370675 50.97024493 43.73431053 C 30.41631074 50.15791715 45.72509459 C 30.84175740 49.01688296 46.42801357 C 31.25707471 47.86494836 45.76760636 H 31.55839663 46.98250105 46.33064002 C 29.97759304 51.33502648 46.48015169 C 29.49147572 52.48688051 45.99318630 H 29.36468201 52.67145760 44.92605574 H 29.19843636 53.29410872 46.66219568 H 30.82988289 49.03204023 47.51887181 H 30.06400927 51.23363067 47.56609680 C 32.94694750 46.04308705 43.83667820 C 34.03550238 46.41215372 44.63107998 C 35.17713648 45.61505379 44.57326535 H 36.03982668 45.88030693 45.18413125 C 35.24064735 44.48254912 43.74312836 H 36.14908675 43.88146087 43.72460091 C 34.15888834 44.12886776 42.94153061 H 34.21457240 43.25730818 42.28889016 C 32.99907409 44.91126288 42.97956803 H 34.00078735 47.29364019 45.26929212 NAME = C20H18N4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H18N4/c1-14-7-9-18(21-11-14)23-20-17-6-4-3-5-16(17)13-24(20)19-10-8-15(2)12-22-19/h3-12H,13H2,1-2H3/b23-20+ # SMILES : Cc1ccc(nc1)[N][C]1N(Cc2c1cccc2)c1ccc(cn1)C # Smarts: Unknown # Reference code: PAJYIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 34, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.33612425 19.28802748 29.11764550 C 36.04661103 18.97449106 31.37852027 H 36.51543700 18.70390237 32.33070805 C 34.96829805 19.59892876 28.96719504 H 34.57926289 19.83165964 27.97697055 C 34.15486433 19.61229364 30.08900609 H 33.09732461 19.86611476 29.99048363 C 34.68535006 19.29253726 31.34901698 H 37.35702359 21.47579934 30.13370631 C 33.84199722 19.27475796 32.59331558 H 33.04142840 18.52317362 32.52793285 H 33.35799414 20.24676129 32.76770444 H 34.44658848 19.03914627 33.47835845 C 38.27723050 21.76880418 29.63651484 H 38.61423419 23.46139332 30.91902768 N 40.10116160 18.59037945 24.96809671 C 39.20522931 16.62225052 23.87680582 C 40.14593666 17.64416494 24.02490141 H 40.99507079 17.70596574 23.33694635 C 38.15261368 16.62267019 24.80329521 H 37.38068193 15.85245935 24.74957287 C 39.32158625 15.59072440 22.79043194 H 38.44543174 15.60560606 22.12603367 H 39.39387708 14.57531963 23.20635414 H 40.21205754 15.76263369 22.17260856 N 39.13016727 19.59493417 26.79668368 C 38.23624754 19.86397149 27.83698704 C 39.08339373 18.56901459 25.84299116 H 41.20976124 19.98604505 26.87890103 N 37.13896356 19.20631010 27.99156346 C 38.07191457 17.58947662 25.79462202 H 37.26392882 17.61056882 26.51848986 C 39.96742604 21.43605201 27.92559276 C 40.25871403 20.52981519 26.77479175 H 40.30702781 21.06003822 25.81155129 C 38.78331468 21.03870201 28.55576689 C 40.68214596 22.54556879 28.36541092 H 41.60528058 22.84986987 27.87101047 C 38.99046850 22.88300818 30.07562654 C 40.18487439 23.26655898 29.45242878 H 40.72752021 24.13866184 29.81704617 NAME = C17H17NO:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H17NO/c19-17-13-9-6-8-10-11(9)15(17)14(10)16(12(8)13)18-7-4-2-1-3-5-7/h1-5,8-16,18H,6H2/t8-,9+,10-,11+,12+,13-,14-,15+,16-/m0/s1 # SMILES : O=C1[C@H]2[C@H]3[C@H]([C@H]4[C@@H]1[C@H]1[C@@H]2[C@@H]3[C@@H]4C1)Nc1ccccc1 # Smarts: Unknown # Reference code: UFOGUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.73547111 25.92928181 22.74375932 H 16.06030039 23.38020346 23.02880142 O 17.77977802 27.89231085 24.85526418 N 14.55135569 28.21293864 24.37437024 C 17.02271317 26.94875898 24.98953810 C 16.62710032 25.92598020 23.92767334 C 16.97409031 24.58820724 24.64112990 C 16.46295538 24.88048978 26.08755116 C 16.37655638 26.43494601 26.25967118 C 14.81152817 26.33550700 26.10028253 C 14.32341840 26.82762034 24.71897308 C 15.04485018 25.83601845 23.79173209 C 14.72657882 24.45752440 24.42785400 C 14.91050257 24.78767793 25.93658663 C 15.94625077 23.58970018 24.10146686 C 14.01306621 29.27714484 25.08548277 C 12.87362537 29.14363437 25.90235583 C 12.34188440 30.25500356 26.55633089 C 12.92315317 31.51589257 26.42325896 C 14.05837818 31.65161093 25.61759960 C 14.59862763 30.55311385 24.95989641 H 18.03168689 24.30800984 24.57533902 H 16.95017666 24.30047052 26.87753526 H 16.75076315 26.90560303 27.17200455 H 14.24997308 26.72960540 26.95260458 H 13.24131665 26.61866764 24.64960517 H 13.74606383 24.05247099 24.15063421 H 14.35920143 24.14324444 26.62915987 H 15.95291070 22.63585058 24.64914279 H 12.39187794 28.17431542 26.02196563 H 11.45718161 30.12631817 27.18089416 H 12.50380289 32.37783443 26.94005313 H 14.53461565 32.62593646 25.50452189 H 15.49165277 30.66881689 24.34290008 H 15.43905773 28.41903565 23.93048157 NAME = C18H20O:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H20O/c19-13-15-9-6-12-16(14-7-2-1-3-8-14)18-11-5-4-10-17(15)18/h1-3,6-8,12-13,16,18H,4-5,9-11H2/t16-,18+/m0/s1 # SMILES : O=CC1=C2CCCC[C@@H]2[C@@H](C=CC1)c1ccccc1 # Smarts: Unknown # Reference code: UFUPES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.83204168 61.52863427 50.65565921 C 46.47942687 60.87817673 52.63523107 H 45.84233283 60.31995447 53.32700692 C 46.67562393 60.35039467 51.41956150 H 46.15245242 59.41532217 51.20344060 C 47.52325285 60.86808030 50.28304646 H 46.92406339 61.56458249 49.66529265 H 47.76762031 60.03194466 49.61487107 C 47.97578159 61.90410461 54.36964169 C 49.83575433 60.68842820 55.35793421 H 50.57538427 59.89021775 55.29146672 C 48.93398641 60.88172445 54.31164648 H 48.96793507 60.23178219 53.43778978 O 50.03497003 60.01893046 49.25201632 H 50.99641951 61.47829563 50.26504062 C 49.78802786 61.50496816 56.48952909 H 50.49007721 61.35023556 57.30873395 C 48.89290956 62.58110763 51.51724476 C 47.61421662 63.12247747 52.12318848 H 46.85716602 63.14628186 51.32004993 C 47.02390185 62.16278031 53.20889428 H 46.15976012 62.70514795 53.63336059 C 50.12767651 63.31072644 51.95952168 H 50.16345118 63.23887006 53.05941240 C 50.06576805 64.80540731 51.55885742 H 50.73006726 65.37020633 52.22836947 H 50.46473932 64.92652824 50.54214699 C 48.62986544 65.36702969 51.63252037 H 48.15451049 65.31036180 50.64004528 H 48.64978498 66.43152387 51.90281492 C 47.78729066 64.56573122 52.62779468 H 46.79516158 65.02001577 52.76496276 H 48.27260898 64.57905897 53.61604288 C 47.92602396 62.70354851 55.51994471 H 47.16820085 63.48561289 55.59440625 H 51.05450283 62.85698235 51.59666494 C 48.82387657 62.51059085 56.57068531 H 48.76604441 63.14363252 57.45639228 NAME = C16H12N2O2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12N2O2/c19-15-10-12(14-6-2-4-8-18-14)16(20)9-11(15)13-5-1-3-7-17-13/h1-10,19-20H # SMILES : Oc1cc(c(cc1c1ccccn1)O)c1ccccn1 # Smarts: Unknown # Reference code: UFUPUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.02466901 32.63841837 35.71194227 O 35.12685801 33.40164422 37.65419907 H 34.82254031 32.59982165 38.19863452 N 33.72277084 31.46041762 38.54230343 C 33.60764596 30.44613810 39.40629345 H 34.45162941 30.30112430 40.08373068 C 32.49445047 29.61539666 39.45805057 H 32.44332917 28.80095963 40.17835169 C 31.45519666 29.86651506 38.55717645 H 30.56069425 29.24348945 38.55825016 C 31.56575650 30.91606472 37.65763581 H 30.75794606 31.11189970 36.95725087 C 32.72471076 31.72094978 37.65883780 C 32.92680549 32.85267582 36.74201048 C 34.12017662 33.63802345 36.78576469 O 31.09417299 34.49915578 34.03581732 H 31.39849069 35.30097835 33.49138187 N 32.49826016 36.44038238 33.14771296 C 32.61338503 37.45466190 32.28372293 H 31.76940158 37.59967570 31.60628571 C 33.72658053 38.28540334 32.23196582 H 33.77770183 39.09984037 31.51166469 C 34.76583434 38.03428494 33.13283993 H 35.66033675 38.65731054 33.13176622 C 34.65527450 36.98473527 34.03238058 H 35.46308494 36.78890029 34.73276551 C 33.49632024 36.17985021 34.03117858 C 33.29422551 35.04812418 34.94800591 C 32.10085438 34.26277655 34.90425170 C 34.26750035 34.70165681 35.89697867 H 35.19636198 35.26238163 35.97807411 NAME = C16H14O7:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H14O7/c17-8-1-2-9-10(3-8)21-7-14(20)6-15-4-11(18)23-16(15,13(9)14)5-12(19)22-15/h1-3,13,17,20H,4-7H2/t13-,14-,15-,16-/m1/s1 # SMILES : O=C1O[C@]23[C@](C1)(OC(=O)C2)C[C@@]1([C@H]3c2ccc(cc2OC1)O)O # Smarts: Unknown # Reference code: UGADOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.06025860 16.44606479 20.83891177 C 13.18619928 16.05589081 20.99356323 O 21.12700073 12.22977113 21.72856728 O 15.30455298 13.64055699 20.67390651 O 15.22850221 11.89667613 22.10184164 C 17.96452026 14.76990028 20.66299813 C 18.09326557 13.50014756 20.07817443 C 19.12987343 12.63600841 20.40493873 C 20.08968298 13.03484682 21.34511555 C 20.02409873 14.30615572 21.90835834 C 18.98179483 15.16358332 21.55301039 C 15.38480593 15.07602263 20.71143274 C 15.25962007 13.08548623 21.93580464 C 15.26868070 14.19389364 22.97880908 H 17.34376076 13.16910171 19.36208531 H 19.18789705 11.65098573 19.93969335 H 20.78943929 14.64563924 22.60337312 H 21.05228832 11.38261114 21.26101928 H 16.22399623 14.13764920 23.51754222 H 14.46111429 14.04016145 23.70307358 O 19.01785800 16.41065957 22.13261244 O 16.14877503 17.97697751 20.42724207 O 13.74594424 15.94269573 22.24994064 C 18.27514464 17.40214586 21.42242733 C 16.82989124 16.96660405 21.18953689 C 16.78260816 15.66784864 20.34672103 C 16.09914692 16.62895714 22.51006991 C 15.11983477 15.49122398 22.19813540 C 14.20267294 15.64791262 19.94016293 H 18.75316329 17.61616207 20.45168483 H 18.31716014 18.30739173 22.04396935 H 16.79728228 15.93970308 19.28107953 H 15.96815827 18.73137686 21.01094383 H 15.56760387 17.50167077 22.91108030 H 16.83264444 16.31724983 23.26429239 H 14.46935444 16.54287278 19.36517840 NAME = C13H10N2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H10N2/c1-2-4-10(5-3-1)11-6-7-13-12(8-11)9-14-15-13/h1-9H,(H,14,15) # SMILES : c1ccc(cc1)c1ccc2c(c1)cn[nH]2 # Smarts: Unknown # Reference code: TELXUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 88.03753349 81.99462469 85.63197297 C 86.71801230 81.63376433 87.74185786 C 86.05444002 82.36772193 88.74002327 C 85.94642302 81.87665556 90.03997816 C 86.50354382 80.64094075 90.37428284 C 87.16886931 79.90154279 89.39470909 C 87.27455976 80.39218898 88.09428974 H 88.87997716 81.51225570 86.12713411 H 89.14416479 82.33386107 83.80937579 H 85.43416736 82.46820526 90.79908451 H 86.42117935 80.25771518 91.39114389 H 87.60055068 78.93138268 89.64173935 H 87.77266829 79.79246296 87.33194746 N 86.91131757 83.66340968 82.51617639 N 85.66611676 84.18295578 82.36193276 C 85.03619120 83.95563996 83.50805287 C 85.87513184 83.27708380 84.44186262 C 85.74442169 82.79714202 85.75443578 C 88.19884307 82.45791749 84.33680752 C 87.10195752 83.10095921 83.74722587 H 87.56490038 83.72805529 81.74746855 H 84.00900607 84.28487192 83.62901388 H 84.79945576 82.90209280 86.28749129 H 85.64169173 83.34736210 88.49747323 NAME = C14H11N5:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H11N5/c1-10-3-5-12(6-4-10)17-9-19-11(2)18-13(7-15)14(19)8-16/h3-6,9H,1-2H3/b17-9+ # SMILES : N#Cc1c(C#N)nc(n1/C=N/c1ccc(cc1)C)C # Smarts: Unknown # Reference code: UHAREB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.14861223 28.26967711 24.28950702 C 24.28664208 29.17482134 26.90493792 H 24.02641223 30.01489672 26.25914752 C 24.12153414 29.29848357 28.27864523 H 23.74200551 30.21835148 28.72158058 H 23.67904477 26.42662209 30.95913577 C 23.36015576 26.71105188 33.57522726 C 23.00233402 25.31049258 33.22597494 H 22.15212403 25.26292658 32.53123762 H 23.84449119 24.77029885 32.77090787 C 25.01544322 27.89271958 24.84891734 H 25.19573522 26.85575252 24.54068315 H 25.88534003 28.48852268 24.53376598 C 24.79843414 27.99871973 26.33379142 C 25.13833947 26.94599319 27.19478066 H 25.56483472 26.03172964 26.77901592 N 24.22988266 28.41598855 30.50090275 N 23.77167471 27.66394045 32.64937483 N 23.32650745 27.20518173 34.79580274 N 24.80765036 31.12625197 32.49762838 N 23.88784897 30.10341974 36.71394012 C 24.95943935 27.04768771 28.57159337 H 25.27142374 26.22684154 29.21851304 C 24.43033014 28.22424895 29.12930883 C 23.90255310 27.45764572 31.26495245 C 24.44739847 30.06513680 32.82048474 C 24.00996229 28.84023831 33.35875189 C 23.72348243 28.51874214 34.68311185 C 23.81245334 29.38565913 35.80017760 NAME = C11H11N5O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H11N5O3/c1-7-5-10(15-14-7)13-11(17)12-8-3-2-4-9(6-8)16(18)19/h2-6H,1H3,(H3,12,13,14,15,17) # SMILES : O=C(Nc1n[nH]c(c1)C)Nc1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: UJIHAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.13832667 42.32010500 35.36009841 H 32.87116623 42.37477175 34.54243642 H 31.22077236 42.81144049 35.02025757 H 31.90747553 41.25967542 35.53359533 C 32.20533194 44.10477008 37.27943524 H 31.36073018 44.73215338 37.02057972 N 34.02238589 43.27654388 38.37672493 N 33.72340048 42.52620905 37.28485833 H 34.29918807 41.72113353 37.07629191 O 39.59337884 42.16060163 43.31575193 O 38.61697399 41.46041323 41.49142311 H 34.91373064 43.80525085 39.90409996 N 38.72704088 42.23949988 42.44247485 C 37.75007810 43.34794840 42.54276448 C 36.76942387 43.44930421 41.56543745 H 36.74502554 42.71833601 40.75962916 N 33.05072011 45.23179350 39.34722586 H 32.31691704 45.92530428 39.26738227 C 33.09471370 44.24203682 38.37437497 O 33.62121378 46.41073053 41.20686409 N 34.87050320 44.53853902 40.62564269 C 37.84688850 44.24476185 43.60476158 H 38.63191085 44.12567099 44.34629759 C 33.85725130 45.45725783 40.47073595 C 35.83137441 44.49089197 41.63662601 C 36.90988538 45.27367621 43.66359085 H 36.95555603 45.99348754 44.48020183 C 35.90945620 45.40943505 42.70104137 H 35.18388124 46.21537907 42.75605374 NAME = C9H10BrIO:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H10BrIO/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2 # SMILES : BrCCCOc1ccc(cc1)I # Smarts: Unknown # Reference code: CIQMEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.93029943 17.86361001 24.65746661 H 17.88400066 18.79513815 25.23994534 H 17.02303778 17.82413755 24.03841285 C 17.97639001 16.66760311 25.59324800 H 17.96031923 15.71681103 25.05444676 I 23.64148762 15.72592896 18.67571215 C 22.21820798 17.25683658 20.89932365 H 23.04561436 17.95508893 20.78595991 C 22.14310465 16.11427019 20.10765804 C 21.07681004 15.22132989 20.25756763 H 21.01300539 14.32702249 19.64033140 C 20.09077800 15.47861598 21.20230482 H 19.25281752 14.79467889 21.33191714 O 19.13766804 16.78250916 22.90057891 C 21.22675073 17.51768457 21.85042506 H 21.30598159 18.41739750 22.45655558 C 20.15778492 16.62646456 22.00534605 C 19.15370180 17.93243575 23.75254380 H 19.12174378 18.85304647 23.14526119 H 20.08482052 17.94535513 24.34706872 H 18.84355813 16.69522274 26.26179536 NAME = C16H11NO3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H11NO3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)20-16(13)19/h1-9H,17H2/b14-13+ # SMILES : O=C1Oc2ccccc2C(=O)/C/1=C(/c1ccccc1)\N # Smarts: Unknown # Reference code: UKODEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.27399565 48.00506962 47.82258612 H 51.32991571 46.48501139 47.86022744 H 49.61183651 47.35267283 46.25056217 H 47.52129914 48.38590851 47.13224394 O 48.76369643 47.76109832 51.40779368 O 49.35351146 47.60803972 53.53821657 C 51.65268548 45.94451164 52.92043779 C 50.82571578 46.56721524 51.95577742 C 49.65068891 47.31354017 52.40052681 C 51.19035532 46.50342000 50.54834467 C 50.40479752 46.94226344 48.20920372 C 48.05547958 48.10522835 49.19171040 C 49.02312159 47.61511191 50.07418358 C 50.20196726 47.02729446 49.59652387 C 51.29659046 45.73833153 54.34696534 C 50.17309036 44.97776805 54.69831370 C 49.90255831 44.71240737 56.03673034 C 50.74006780 45.21268106 57.03736427 H 47.15288282 48.55920893 49.59765384 H 49.51339848 44.59993264 53.91806576 H 49.02926039 44.11726413 56.30199365 H 50.51758201 45.01298361 58.08526331 O 52.27202532 46.01638950 50.13297839 N 52.83483951 45.45289286 52.54922033 C 51.85847424 45.97079539 56.69259522 C 52.14470103 46.22367626 55.35090579 H 53.03940825 45.52749391 51.52710403 H 53.36680739 44.88982323 53.20226979 H 52.50994278 46.37166191 57.46867743 H 53.00927905 46.83018316 55.08009182 NAME = C11H11BrF3NO2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H11BrF3NO2/c1-18-10(17)8(11(13,14)15)9(16)6-2-4-7(12)5-3-6/h2-5,8-9H,16H2,1H3/t8-,9-/m1/s1 # SMILES : COC(=O)[C@H](C(F)(F)F)[C@@H](c1ccc(cc1)Br)N # Smarts: Unknown # Reference code: TEQWAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.57159726 40.85027053 49.07256382 O 23.30190837 42.09156416 51.11519274 O 22.49966577 40.35581187 49.88746938 F 21.30365033 42.94112565 48.53139686 F 21.87569933 41.35354444 47.14062523 F 22.64676653 43.37779791 46.86815061 C 24.60408184 41.22556274 48.03230429 C 23.54213558 42.13694504 48.70411180 C 23.11170592 41.54580943 50.05114865 C 22.09861652 39.70166963 51.10968861 H 21.41427946 40.34082775 51.68014884 H 21.59868894 38.78183288 50.79563923 H 22.97985973 39.47560419 51.72225195 C 22.33932255 42.44294024 47.80377916 C 25.20377657 41.83574268 46.77375589 C 24.95636124 41.25102431 45.52813525 H 24.31124703 40.37325972 45.46590086 C 25.50884650 41.77345522 44.35795675 C 26.31945947 42.90244727 44.44126153 C 26.02331777 42.97104279 46.82483468 H 26.23733773 43.45497751 47.77995309 H 24.08808600 40.29931424 47.74219689 H 23.98468290 43.11325138 48.94593541 H 26.27815454 40.23087343 48.67534092 H 26.06709014 41.66797328 49.43265148 Br 27.08513994 43.62975175 42.85499315 C 26.58268243 43.51047360 45.66938244 H 27.21515722 44.39468581 45.72019676 NAME = C15H13ClF3N3O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H13ClF3N3O3/c1-8-6-10(4-5-12(8)16)24-14-11(7-20-25-9(2)23)13(15(17,18)19)21-22(14)3/h4-7H,1-3H3/b20-7+ # SMILES : CC(=O)O[N][CH]c1c(Oc2ccc(c(c2)C)Cl)n(nc1C(F)(F)F)C # Smarts: Unknown # Reference code: ULIKUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 46.55552994 30.82738053 27.17497550 O 47.55101909 35.97440600 25.44947327 O 43.33991670 34.37700024 25.61848718 O 41.33172184 35.29587888 25.61535812 N 44.72311748 34.66523598 25.69155060 C 47.33308565 31.02089644 26.06862965 C 47.70863997 32.46578509 25.91750661 C 46.83201868 33.57725414 25.77664187 C 47.72199947 34.65810810 25.69743803 C 46.97448156 36.79297897 26.42459119 C 46.68658975 38.09430221 26.02480780 H 46.89320651 38.40757162 25.00309180 C 46.12712165 38.96930619 26.94983693 C 45.38925862 33.56272063 25.71883991 H 44.87361465 32.59619540 25.69997353 C 42.51695320 35.49976339 25.69807077 C 43.17745759 36.83439524 25.89182132 H 42.39630408 37.59857216 25.90923244 H 43.89993907 37.03768180 25.09319786 H 43.74561682 36.85234372 26.83005452 C 45.86034086 38.53687879 28.24941032 C 46.14967955 37.22683670 28.66561067 C 46.71988274 36.36212938 27.72160484 H 46.94600827 35.33611563 28.01065281 C 45.86048089 36.74608347 30.05768777 H 46.39024337 37.35136264 30.80650662 H 46.16214138 35.69991653 30.18014462 H 44.78927184 36.82632662 30.29062554 H 45.88837335 39.99199526 26.66457549 Cl 45.14265663 39.66457473 29.36887083 F 48.40742755 30.22114945 26.17813766 N 48.99446771 32.81718639 25.92009224 N 48.98321529 34.15917604 25.79227149 C 50.22784910 34.90034454 25.70161305 H 50.54405211 35.00100037 24.65512071 H 50.98626685 34.34637270 26.26107739 H 50.08977303 35.89569287 26.13513110 NAME = C16H13BrO2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H13BrO2/c1-12(18)19-16(11-17)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3/b16-11- # SMILES : Br/C=C(/c1ccc(cc1)c1ccccc1)\OC(=O)C # Smarts: Unknown # Reference code: ULOBAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.45779466 23.35271037 27.42147046 C 15.34318449 21.75516934 23.51388928 C 17.08874670 21.73821223 21.29997062 H 17.76361708 21.73185675 20.44432733 C 17.34154464 20.91856978 22.40154576 H 18.22195778 20.27585990 22.41360949 C 16.47847728 20.92653149 23.49557816 H 16.70130028 20.30342666 24.36197478 C 14.42692077 21.76418151 24.67383582 O 11.91034606 20.74532775 28.97250713 C 13.05304437 19.64198804 30.72169586 H 13.78874959 19.80158027 31.51363071 H 13.35528507 18.78187151 30.10877730 H 12.07123097 19.40899947 31.15111624 C 14.11384104 20.58054463 25.36328924 H 14.52787187 19.63324492 25.01771168 C 13.25479522 20.58752671 26.45559154 H 13.01077457 19.65191016 26.95726508 C 12.67141974 21.78444974 26.90341175 C 11.74588864 21.77554784 28.04444949 C 12.97067221 20.86997771 29.85977577 O 13.69112224 21.83506211 29.89893972 C 15.10269638 22.57564733 22.39811966 H 14.21412784 23.20710533 22.37889089 C 15.96495644 22.56667730 21.30348691 H 15.75336438 23.20364400 20.44450774 C 13.84793694 22.96027039 25.13381008 H 14.11062723 23.90231009 24.65256488 C 12.99509729 22.97384332 26.22978632 H 12.61028778 23.92403133 26.59876896 C 10.70926554 22.61752511 28.17908413 NAME = C11H16O6:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H16O6/c1-2-9-4-13-6-15-11(9)10(16-7-17-11)8(1)3-12-5-14-10/h8-9H,1-7H2/t8-,9+,10-,11+ # SMILES : O1CO[C@]23[C@@H](C1)CC[C@@H]1[C@@]3(OCO2)OCOC1 # Smarts: Unknown # Reference code: UMESAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.42685225 35.16719487 22.01523632 C 20.95247141 32.07577040 23.86209326 H 20.55124859 37.26768881 26.14095418 H 20.03174171 31.75471585 24.35929526 O 22.19568776 34.07331099 22.15478510 O 22.05234344 36.24314557 22.75567471 C 21.51556060 35.28267412 21.86240802 H 23.21069509 31.50889844 22.71606694 H 21.74652526 35.58098291 20.83330418 O 21.31338101 35.81887599 24.95534195 O 22.53799133 37.58908414 25.93138340 O 22.00955280 31.32743323 24.40612829 O 21.07270355 33.46991053 24.13037705 C 22.31011835 35.55274353 23.99077798 C 21.31608300 37.18640330 25.36238128 C 23.59021889 37.44748099 24.96825035 C 23.69196588 35.98971743 24.50531931 C 24.20900339 35.07305302 25.63488300 C 23.81410424 33.59153216 25.47349913 C 23.49607562 33.23178934 24.01671389 C 23.23977100 31.73650538 23.79781503 C 22.25433410 34.02728902 23.58275731 H 21.06945236 37.82329763 24.49163302 H 24.51220986 37.76984978 25.46922375 H 23.40367406 38.11530314 24.10818900 H 24.37521135 35.95023810 23.64413945 H 25.30412759 35.17250965 25.66147569 H 23.83470785 35.44790382 26.59635289 H 24.61978218 32.94190567 25.84345001 H 22.92909182 33.36769109 26.08393342 H 24.33041601 33.52663574 23.36135580 H 24.03001211 31.13144813 24.26044858 NAME = C21H16Cl2O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H16Cl2O/c1-13-3-7-15(8-4-13)20(16-9-5-14(2)6-10-16)17-11-18(22)21(24)19(23)12-17/h3-12H,1-2H3 # SMILES : ClC1=C[C](C=C(C1=O)Cl)[C](c1ccc(cc1)C)c1ccc(cc1)C # Smarts: Unknown # Reference code: PEJHOD01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.23909796 34.81084512 25.65202559 C 24.92656711 38.47207632 20.87914613 H 25.20484242 37.65570498 20.21109486 C 19.72252325 43.06630676 23.11889908 C 21.10945461 41.43810256 21.95735990 H 21.59564401 41.10394478 21.04112898 C 22.02219850 39.41891802 23.11864298 C 21.22974590 40.65680127 23.12442212 C 23.71369594 38.41218515 21.55774135 H 23.04930148 37.56248001 21.40344732 C 25.38246261 40.61397689 21.86832220 C 23.30927895 39.45797054 22.40973293 C 25.79040489 39.56581993 21.02784348 C 24.16469300 40.57095483 22.53468848 H 23.87076670 41.39789009 23.18065449 C 20.36111246 42.60770445 21.95519192 H 20.26871220 43.18164957 21.03169598 C 18.90274624 44.32643144 23.10357008 H 19.40000134 45.12349946 22.53479308 H 17.92698013 44.15072931 22.62555673 Cl 18.06396040 36.73523291 25.05558282 C 20.63373127 35.83078908 25.09158049 C 20.18528137 38.08257866 24.10338604 H 19.46792504 38.84781252 23.81481900 C 22.47932606 37.19030958 24.09483525 H 23.54113290 37.31552047 23.89387024 C 19.74363323 36.94996583 24.71191774 C 20.59876104 41.12296582 24.29360609 H 20.71638862 40.56517309 25.22217962 C 22.04803696 36.06651153 24.72665961 C 21.57279859 38.25806823 23.75728689 C 19.86633340 42.30593555 24.28713793 H 19.40348593 42.65167706 25.21253081 H 18.71108618 44.69603034 24.11806363 H 26.03336891 41.47988586 21.99956645 C 27.11793372 39.61143799 20.32374775 H 27.13738264 38.94286812 19.45452074 H 27.35979789 40.62690834 19.98373764 H 27.92754918 39.29560008 20.99954532 NAME = C12H17NO2(3):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H17NO2/c1-9-4-3-5-11(10(9)2)8-13-6-7-15-12(13)14/h4,8,10H,3,5-7H2,1-2H3/b11-8-/t10-/m0/s1 # SMILES : CC1=CCC/C(=C/N2CCOC2=O)/[C@H]1C # Smarts: Unknown # Reference code: UNANUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.25318141 26.04508144 24.54906419 C 17.36361574 24.80969241 23.69861952 H 15.51518141 26.75192370 23.59102126 H 17.38430009 27.08861175 21.96430242 H 16.36777420 24.43134641 23.41657344 H 17.89276808 24.00885361 24.22935195 H 17.90410889 25.00055974 22.75888456 C 17.79474604 26.10368100 25.77544958 H 18.32253618 25.22320463 26.15325496 H 17.02256328 27.06286035 27.52079144 C 13.65755389 28.64481644 22.99317299 C 12.13892550 28.67451356 22.79381391 C 17.17629119 27.83300314 22.74396329 N 13.74471919 28.69657609 24.44954001 O 11.61664230 29.28905078 23.98683729 H 14.09824297 27.73591146 22.57060967 H 14.16309785 29.51790878 22.54599691 H 11.71834790 27.66102466 22.71012285 H 11.82475939 29.27109412 21.93071645 H 16.56937080 28.63103106 22.29773884 H 18.13475247 28.27127166 23.05160423 C 12.56562237 29.21957761 24.97985396 C 14.92323664 28.81481054 25.20955106 C 16.11900553 28.23047599 25.01408503 C 17.71594966 27.28805577 26.69109631 C 17.24840093 28.55256084 25.95641946 O 12.36586574 29.57992147 26.11537908 H 14.77272999 29.46634571 26.07227029 H 16.94518569 29.33007284 26.66998705 H 18.09995775 28.96286109 25.38679716 H 18.69602875 27.46312798 27.16305707 NAME = C16H16N4O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H16N4O4/c1-18-9-17-13-12(18)14(21)20(16(23)19(13)2)8-10-5-4-6-11(7-10)15(22)24-3/h4-7,9H,8H2,1-3H3 # SMILES : COC(=O)c1cccc(c1)Cn1c(=O)c2n(C)cnc2n(c1=O)C # Smarts: Unknown # Reference code: PELKOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 4.99753514 10.98928417 17.42301200 O 6.64016274 12.37137388 16.53365428 N 2.72277159 11.08318791 16.70860506 N 2.25888938 12.76856547 15.00388203 C 3.08044792 12.09446477 15.85201660 C 5.45958130 12.01940591 16.55804607 C 4.38935428 12.54555652 15.76971638 N 4.36320994 13.55298733 14.81758937 C 6.07776379 11.03946119 19.66919905 C 3.68197883 10.49111494 17.52637915 H 4.64881348 9.71715433 20.58969473 C 5.99910048 10.36866179 18.31367930 H 6.95883382 10.45041730 17.79296254 H 5.72147109 9.31548645 18.42050301 C 1.34711913 10.60257428 16.79299358 H 1.30138207 9.53749229 16.53708888 H 0.75009339 11.18674604 16.08788315 H 0.96360381 10.73097737 17.81195303 C 3.07245891 13.63668554 14.40163855 H 2.76206673 14.35356056 13.64750737 C 5.48887709 14.35624091 14.36502909 H 5.12762211 15.06401474 13.61166923 H 6.26335048 13.71535495 13.92905222 C 5.37663582 11.19691752 21.98887006 H 4.77565829 10.82235098 22.81733633 C 5.30916532 10.57035361 20.74300251 H 5.92782708 14.90391004 15.20648007 C 6.91655992 12.14202140 19.86102097 H 7.51339588 12.51434079 19.03056448 C 6.98497512 12.77285403 21.11010750 C 6.20927748 12.29606350 22.17562256 H 6.27849211 12.79989862 23.13867620 O 8.57801733 14.30038888 20.25816567 C 9.45037610 15.43037353 20.43526041 H 9.93688802 15.57678632 19.46679771 O 7.94812143 14.53905038 22.42406083 C 7.86439300 13.94866837 21.36216859 H 8.87741227 16.32232521 20.71880354 H 10.19565436 15.22668750 21.21452143 NAME = C12H9BrClN3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H9BrClN3/c13-9-6-16-7-11(12(9)15)17-5-8-3-1-2-4-10(8)14/h1-7H,(H2,15,16)/b17-5+ # SMILES : Clc1ccccc1/C=N/c1cncc(c1N)Br # Smarts: Unknown # Reference code: TESPAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 35.94713251 43.68670633 59.03286836 N 38.48306250 41.77156545 56.02414665 C 37.81660440 42.42361584 56.91470730 H 37.50720926 41.95356979 57.85941306 C 37.42058318 43.81438316 56.71391525 H 38.54568596 44.01475384 54.90473635 C 36.57745323 44.49126620 57.61910954 C 36.21079069 45.82157572 57.41572875 H 35.55730026 46.31093796 58.13537670 C 36.68219870 46.50381758 56.29669199 H 36.39466962 47.54348925 56.14257803 C 37.52163542 45.85761416 55.38266130 H 37.89579535 46.39202372 54.51022392 C 37.88366519 44.53584282 55.59538715 N 38.53047028 39.97782372 53.97087340 H 38.79456773 39.44195123 53.15273969 Br 39.72136232 37.06536786 54.01576885 N 39.95130484 38.83871130 57.75383280 C 39.99361333 37.98532308 56.72091364 H 40.39416906 36.98863119 56.91437521 C 39.56499007 38.32569459 55.44326198 C 39.02041036 39.59415296 55.17967233 C 38.94657747 40.48716541 56.28875939 C 39.44359867 40.05394876 57.52578468 H 39.47407262 40.75763055 58.36190383 NAME = C18H16N2O2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16N2O2/c21-18-12-11-17(22-14-16-9-5-2-6-10-16)19-20(18)13-15-7-3-1-4-8-15/h1-12H,13-14H2 # SMILES : O=c1ccc(nn1Cc1ccccc1)OCc1ccccc1 # Smarts: Unknown # Reference code: URAFUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 64.94698563 63.82177662 63.23260700 N 64.77325630 63.06411028 64.33382242 C 65.81846164 63.54272736 62.16209876 C 66.59125852 62.32659035 62.35740276 H 67.29327683 62.07080106 61.56603781 C 66.41811373 61.54496480 63.45450100 H 66.97175557 60.61927770 63.61086051 C 65.47526380 61.96949289 64.43657918 C 64.03272024 64.97037646 63.12344950 H 63.87443535 65.33242237 64.14559625 C 62.72335074 64.58754149 62.46879578 C 62.52285332 64.81424886 61.10162615 C 61.32705802 64.43250388 60.49210286 C 60.32382230 63.81561612 61.24188442 H 59.38987539 63.51750703 60.76493222 C 60.52091333 63.58129525 62.60432601 H 59.74606353 63.09616516 63.19742985 C 61.71392195 63.96575914 63.21515663 H 61.86625709 63.77152586 64.27671384 H 60.85641359 59.64060645 64.13475099 O 65.32958954 61.16942185 65.52670887 C 64.38902247 61.60347576 66.52590535 H 64.61859204 60.95964702 67.38627845 H 64.59940383 62.64748480 66.80132522 C 62.93703828 61.45794331 66.13026173 C 61.97897132 62.27018033 66.74720900 H 62.29642722 63.02802225 67.46591020 C 60.62471050 62.12839520 66.44358781 H 59.89009870 62.76922159 66.93129134 C 60.21508573 61.18015866 65.50452390 H 59.15880963 61.07373918 65.25784247 C 61.16718171 60.37534566 64.87734986 C 62.51924376 60.50696634 65.19441642 H 63.25859873 59.87569177 64.70187721 H 64.55361874 65.73198982 62.53343250 H 63.31766321 65.27657246 60.51632029 H 61.18019180 64.61495414 59.42741983 NAME = C17H13BrN4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H13BrN4/c18-12-6-4-11(5-7-12)16-13(9-19)14(10-20)17(22-16)15-3-1-2-8-21-15/h1-8,13-14,16-17,22H/t13-,14-,16+,17+/m0/s1 # SMILES : N#C[C@@H]1[C@H](N[C@H]([C@H]1C#N)c1ccccn1)c1ccc(cc1)Br # Smarts: Unknown # Reference code: USOJIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 27.21223557 31.54796717 29.87595203 C 27.36627093 32.26263838 31.63509822 C 28.52898605 32.93500608 32.00346207 H 29.34692930 33.05116512 31.29531951 C 26.31092751 32.10283307 32.53313676 C 26.42848528 32.62638898 33.81878319 H 25.60115546 32.49060362 34.51895422 C 27.58480510 33.31447818 34.21308075 C 28.62683499 33.45838827 33.29274229 H 29.53557771 33.98509359 33.58613385 C 27.73227181 33.85953130 35.61069614 C 27.87201980 32.74136780 36.70463734 C 27.54130536 33.53504095 37.99215499 C 26.43315334 34.56876591 37.50251440 C 27.14933206 32.70787796 39.11869632 C 25.01729372 34.16558841 37.88482261 C 24.47980152 34.51413511 39.12733232 C 23.19599832 34.08366186 39.44739591 C 22.48652360 33.33018908 38.51274237 C 23.09790049 33.04405853 37.29377533 N 26.59061801 34.66060272 36.05255534 N 24.33650763 33.44768591 36.98013988 N 26.81756074 32.05547031 40.02199548 H 25.73291890 34.28638083 35.63665415 H 28.65170536 34.46738461 35.65203419 H 27.09981276 31.97631292 36.53450092 H 28.43490886 34.10413301 38.28977133 H 26.66198117 35.52873723 37.99074815 H 25.06522557 35.10276387 39.83341243 H 22.75473214 34.33308802 40.41188521 H 21.47856175 32.97374689 38.71948735 H 22.57445384 32.46509291 36.52982351 N 30.24856752 31.65553384 36.69578042 C 29.17926339 32.11119167 36.72033405 NAME = C14H17NO5:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H17NO5/c1-2-20-13(17)14(7-15(18)19)6-10(16)11-8-3-4-9(5-8)12(11)14/h3-4,8-9,11-12H,2,5-7H2,1H3/t8-,9+,11-,12-,14-/m0/s1 # SMILES : CCOC(=O)[C@]1(CN(=O)=O)CC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 # Smarts: Unknown # Reference code: USOKIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.08272362 15.71736549 15.25029870 C 13.98687038 13.26477166 14.99101426 C 15.34558431 13.92317287 15.29141376 H 15.53814459 13.96026873 16.37209039 H 16.20586073 13.40121173 14.85564633 C 15.25991570 15.35296320 14.77256808 C 12.09202015 14.88940474 16.05620449 H 11.63932194 14.05801549 16.60513359 C 12.95635508 14.46128796 14.80936932 H 12.27827527 14.20920596 13.98541694 H 13.96944450 15.33516634 17.18323354 C 13.44253549 12.29775954 16.04622323 H 14.18544971 9.70445369 17.37644825 C 14.00710958 12.52955414 13.64968064 H 13.03727846 12.05173087 13.45977323 H 14.25774729 13.18652150 12.80983023 N 15.01157201 11.38724786 13.57634340 O 12.52212896 11.53369748 15.82602353 O 14.04032862 12.45056420 17.24408824 O 15.39805987 10.88503311 14.63018982 O 15.34436636 11.03191114 12.45004615 C 13.58419176 11.56624684 18.30965973 H 12.50801545 11.39505876 18.18253304 H 13.75917245 12.14297941 19.22559228 C 14.36425961 10.26531451 18.30148229 H 14.04723532 9.64195289 19.14874573 H 15.44141916 10.45150385 18.39550826 C 13.80046553 15.73203631 14.53553419 H 13.70184852 16.14529382 13.52410779 C 13.26989929 16.75975123 15.61040011 H 13.92642311 17.62579972 15.73723886 C 11.82765686 17.02936005 15.22290934 H 11.48026263 17.92546363 14.71284824 C 13.05677518 15.82318008 16.81867246 H 12.56186790 16.33316083 17.65353237 O 16.20734884 16.08854043 14.58605900 NAME = C20H15N3O:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C20H15N3O/c1-24-20-13-11-17(12-14-20)7-5-6-10-19-16-23(22-21-19)15-18-8-3-2-4-9-18/h2-4,8-9,11-14,16H,15H2,1H3 # SMILES : COc1ccc(cc1)C#CC#Cc1nnn(c1)Cc1ccccc1 # Smarts: Unknown # Reference code: UXECEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 11.15034151 35.83381972 27.63088424 N 11.55014196 34.67181005 27.04503877 C 10.01203302 36.57077114 27.09154861 H 10.33427417 37.59031874 26.83951396 C 8.83355118 36.60548129 28.03840914 C 8.28594281 35.41381773 28.53190773 H 8.72183384 34.45740412 28.23931916 C 7.19493785 35.44806415 29.39757702 H 6.77667298 34.51601397 29.77713942 C 6.63648886 36.67179666 29.77718736 H 5.78284350 36.69612473 30.45414258 C 7.17681661 37.86111597 29.28925601 H 6.74857361 38.81909078 29.58363890 C 8.27408014 37.82629273 28.42581953 H 8.69865272 38.75835249 28.04842975 C 18.31856263 32.73263637 33.20149791 H 18.04558494 31.96733205 32.47642773 C 19.33737388 32.48345952 34.11622396 H 19.84721029 31.52296172 34.09206122 C 19.69063073 33.46782831 35.05090947 N 12.54625439 34.19661754 27.73311337 C 12.80910797 35.05009404 28.79246297 C 11.90149795 36.10207423 28.72206596 H 11.74432431 36.96862196 29.35093102 C 13.82808366 34.82739535 29.72972833 C 14.71959401 34.63138199 30.54871942 C 15.70158401 34.41081026 31.44652969 C 16.59723432 34.20481648 32.26052289 C 17.62803420 33.96060031 33.19215973 C 19.01143929 34.69780767 35.05501969 H 19.29971268 35.45021061 35.78797071 C 17.99950359 34.94054466 34.14341515 H 17.47699249 35.89591551 34.15058666 O 20.66954895 33.33164113 35.98902173 C 21.39147565 32.10291404 36.02986334 H 21.92888800 31.91924579 35.08629624 H 20.72685756 31.25156700 36.24520845 H 22.11519724 32.21177384 36.84322674 NAME = C18H19NO:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H19NO/c1-13-11-12-14-7-3-4-8-15(14)16-9-5-6-10-17(16)19(2)18(13)20/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1 # SMILES : C[C@H]1CCc2ccccc2c2c(N(C1=O)C)cccc2 # Smarts: Unknown # Reference code: UXUXIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.90189317 23.07610888 28.76493755 C 33.97622426 22.88469252 30.62909150 H 33.07901566 22.90989296 31.24705735 C 37.53025157 22.74759489 28.20146542 C 39.87661879 22.47848513 26.69119611 C 39.06816704 21.36435424 26.91736545 C 37.90325512 21.50490227 27.66804669 C 36.29901849 22.82214072 29.03925545 C 35.03066413 22.94304465 28.45562279 H 40.79392311 22.38378965 26.11025220 H 39.34316192 20.39019866 26.51360444 H 37.26575976 20.64020890 27.85633967 H 34.95834068 23.01065623 27.36987588 N 37.66459184 22.58137471 31.07251384 C 35.22907381 22.76074689 31.22563844 C 36.38799211 22.74003706 30.44275637 C 38.11949387 21.21232897 31.29984607 H 35.32948673 22.68944875 32.30879713 H 38.38402847 20.71411451 30.35448199 H 37.32447182 20.63963984 31.79383913 H 39.01030686 21.25321291 31.93401029 C 38.32867775 23.88171753 27.95333709 C 39.49978380 23.71855813 27.20002870 C 37.95436863 25.25962553 28.44914291 H 40.12406971 24.59275717 27.00587036 H 38.24431205 25.98502214 27.67440182 H 36.86136493 25.33631189 28.54897787 O 39.73936885 23.40327704 31.54587888 C 38.57186475 23.61347326 31.22275708 C 38.04183998 25.03999274 31.04559050 C 38.60830441 25.70047046 29.77376657 C 38.41784902 25.84650474 32.29688649 H 36.94568011 25.01881761 30.96159603 H 38.46265797 26.78743699 29.87211139 H 39.69570060 25.53157144 29.73623561 H 39.50774305 25.88785700 32.41519856 H 38.03029533 26.87133085 32.21973332 H 38.00019361 25.39040209 33.20459468 NAME = C9H14O4:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H14O4/c1-13-9(12)8-6-4(10)2-3-5(11)7(6)8/h4-8,10-11H,2-3H2,1H3/t4-,5+,6+,7-,8- # SMILES : COC(=O)[C@@H]1[C@@H]2[C@H]1[C@@H](O)CC[C@H]2O # Smarts: Unknown # Reference code: MHHPCX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.47297875 30.19789227 40.83214442 C 34.64359713 29.60026055 41.97245541 C 34.58039649 30.55699347 43.17452590 H 36.07485375 29.76883505 44.17979524 H 35.07300133 28.64321458 42.30603084 H 33.62180743 29.36463086 41.63041781 H 33.82266468 30.19442415 43.89411399 O 35.85703645 30.64871662 43.83473246 C 34.79907617 31.44547686 40.25052772 H 36.02322983 31.58743961 38.72286945 H 33.91174912 31.13427875 39.66426542 O 35.68388032 32.19114609 39.40211972 C 34.24203611 31.97583279 42.76933992 C 34.35756973 32.41408684 41.34174182 C 32.97974328 32.25092207 41.97004790 C 32.20479388 33.47347868 42.29071098 C 30.03142556 34.40042026 42.35234207 H 34.47513432 32.72358301 43.52717633 H 34.66969678 33.44348756 41.16975187 H 32.38446340 31.39838424 41.64465650 H 30.12020662 34.70265669 43.40330816 H 30.30553789 35.24985764 41.71438867 H 29.01310671 34.06769728 42.13275505 O 32.66505173 34.52715061 42.68682129 O 30.87444762 33.26432239 42.07644670 H 36.46258176 30.48866742 41.21519737 NAME = C18H13Cl2NO4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H13Cl2NO4/c19-12-7-6-11-8-14(25-16(11)15(12)20)17(22)21-13(9-24-18(21)23)10-4-2-1-3-5-10/h1-7,13-14H,8-9H2/t13-,14+/m0/s1 # SMILES : O=C1OC[C@H](N1C(=O)[C@H]1Cc2c(O1)c(Cl)c(cc2)Cl)c1ccccc1 # Smarts: Unknown # Reference code: VABDEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 53.81473040 46.55192584 48.14146572 C 52.49704472 45.82326824 47.74647127 C 52.31211308 44.03440112 45.80731631 C 53.05099489 43.22711682 44.93730719 C 52.98476438 44.88027891 46.67745208 C 53.88906990 47.96118263 47.53696373 N 53.19057301 48.98154127 48.20285056 C 52.37833956 48.88021263 49.34355538 O 52.19558673 47.91810188 50.04948700 H 53.95396553 46.59738563 49.22547126 H 51.72822322 46.52072021 47.38858006 H 52.07453727 45.29276323 48.61070341 H 51.22345774 43.98990011 45.79595562 C 53.26700093 50.36464835 47.70341785 C 52.08072808 50.99143935 48.46873566 O 51.79191802 50.09050876 49.56272880 H 53.08176696 50.36221533 46.62225328 H 52.32419244 51.97096491 48.89191417 H 51.18008115 51.07010403 47.84420750 Cl 55.32481426 42.25265838 43.85358429 O 54.90631144 45.77987475 47.58913610 C 54.44772076 43.26930328 44.94861074 C 55.14528287 44.12185197 45.82482324 C 54.37906536 44.91929636 46.67567375 O 54.49382903 48.21525699 46.51399532 Cl 56.86364733 44.21136720 45.87415638 C 54.60936275 51.01780434 47.96628984 C 55.11861645 51.13805846 49.26654864 C 56.34719413 51.75862307 49.48628942 C 57.07916595 52.26639778 48.41051418 C 56.57928324 52.14587326 47.11388542 C 55.35141740 51.52067993 46.89467168 H 54.56062007 50.74434793 50.11792881 H 56.73542205 51.84447707 50.50094756 H 58.04059534 52.74925772 48.58363446 H 57.15080404 52.52848579 46.26865110 H 54.97247344 51.40145821 45.87901521 NAME = C2H6O2S:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 # SMILES : CS(=O)(=O)C # Smarts: Unknown # Reference code: DMSULO02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.46004556 14.80810773 11.23648964 H 13.46004556 14.80810773 14.01951036 S 14.36600000 13.07998311 12.62800000 O 15.62753050 12.35637531 12.62800000 C 14.36600000 14.19337946 14.03857542 C 14.36600000 14.19337946 11.21742458 H 15.27195444 14.80810773 14.01951036 H 15.27195444 14.80810773 11.23648964 H 14.36600000 13.54692430 10.33247013 H 14.36600000 13.54692430 14.92352987 NAME = C14H14O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+ # SMILES : O[C@H]([C@@H](c1ccccc1)O)c1ccccc1 # Smarts: Unknown # Reference code: VABVEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.98218792 19.80205098 22.75720352 C 26.45000799 20.04411106 23.03686365 C 22.51019067 19.62669355 20.63833436 C 21.15640577 19.40270937 20.39108995 C 20.18750409 20.17566099 21.03522897 C 28.78271980 19.49693436 22.64326122 C 27.42761589 19.27287889 22.39923994 H 24.61259965 19.26988341 24.59860350 H 24.87436304 18.82471044 22.25092788 H 23.26582474 19.02744618 20.12902258 H 20.85525203 18.62157257 19.69261955 H 19.12935763 20.00118341 20.84024851 H 29.53303769 18.88795255 22.13869545 H 27.11951044 18.49612761 21.69796929 O 25.17996346 20.82827289 20.62482076 C 24.38169795 20.86993138 21.81249552 C 22.91387685 20.62787855 21.53283584 C 26.85369406 21.04529557 23.93136596 C 28.20747995 21.26929365 24.17859436 C 29.17638256 20.49635756 23.53443824 C 20.58116690 21.17508313 21.92640702 C 21.93627033 21.39912425 22.17044487 H 24.75129312 21.40210739 19.97109934 H 24.48952947 21.84727302 22.31876767 H 26.09806155 21.64453490 24.44068968 H 28.50863387 22.05043073 24.87706440 H 30.23452961 20.67084787 23.72940432 H 19.83084947 21.78407632 22.43095972 H 22.24437532 22.17587679 22.87171444 NAME = C15H17NO2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H17NO2/c1-11-14(12(2)18-16-11)9-15(3,10-17)13-7-5-4-6-8-13/h4-8,10H,9H2,1-3H3/t15-/m0/s1 # SMILES : O=C[C@@](c1ccccc1)(Cc1c(C)noc1C)C # Smarts: Unknown # Reference code: VABXEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.04541554 25.15676522 21.03313463 C 15.84772626 26.41371293 20.44861625 C 14.57576383 26.98697404 20.39841128 C 17.27169934 23.03677057 20.78493070 C 17.42589947 24.51444867 21.16392600 C 13.47430256 26.30649957 20.91797731 C 14.92752820 24.48312247 21.55212033 C 18.44293118 25.07213379 20.14772865 C 13.65457974 25.04729937 21.49302459 H 16.69108822 26.96789721 20.04093113 H 14.44805310 27.97286694 19.95160173 H 16.81828915 22.88308958 19.77186395 H 12.48171162 26.75404321 20.87492264 H 18.64131526 26.13423001 20.33518921 H 19.39670045 24.53494499 20.23167278 H 18.07989512 24.96858451 19.11640728 N 18.05368034 28.08141102 24.02126472 C 18.28031716 26.01437767 23.08271527 C 17.42008582 26.96063393 23.73454036 C 17.96527362 24.62685983 22.62094281 C 15.98864533 26.81421891 24.13273208 H 17.23030356 24.16646744 23.29597610 H 18.86164681 23.99378967 22.69106320 H 15.05419754 23.50537573 22.02091873 H 15.80822180 25.83778538 24.60172156 H 15.72248881 27.60238553 24.84563618 H 15.32018239 26.88938232 23.26612487 H 12.80259301 24.50354788 21.90084039 H 21.03970910 26.77724354 21.53593363 O 19.36918373 27.90505935 23.55821605 C 20.82637900 26.29674144 22.50203167 C 19.48316084 26.67053210 23.01428886 H 21.60830078 26.60696628 23.20710735 H 20.89458031 25.21192335 22.36076069 NAME = C13H15NO3(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H15NO3/c1-15-13-11-10(7-8-16-13)17-14-12(11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11+,13-/m1/s1 # SMILES : CO[C@@H]1OCC[C@@H]2[C@H]1C(=NO2)c1ccccc1 # Smarts: Unknown # Reference code: VABZED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 55.28692628 48.16672398 58.30633804 C 55.81360428 49.12883493 57.43719378 H 54.24477855 47.85991459 58.21845869 H 55.18101175 49.57360346 56.66881041 H 55.70596072 46.85347602 59.96695068 C 61.45516298 49.95303873 59.50318942 C 62.92722122 49.58386746 59.57549800 C 63.21225506 48.27300224 58.85366762 O 62.34952189 47.24807645 59.35343032 C 60.99929155 47.48057348 58.95677960 C 60.44670759 48.80015157 59.55006700 C 59.37139634 49.39625062 58.65455176 N 59.83781051 50.34285238 57.89894902 O 61.17082127 50.59637017 58.21695916 O 60.21412197 46.43666378 59.43035129 C 60.42154689 45.19968146 58.74493448 C 57.97761097 48.96109513 58.53144116 C 57.43947216 47.99519914 59.39862218 C 57.14089753 49.52432466 57.54662791 H 63.52450554 50.40648785 59.15611494 H 63.07646177 48.38508835 57.76164227 H 64.23677464 47.92745325 59.03750932 H 60.97038853 47.52069122 57.84411506 H 59.67997770 44.49865573 59.14165589 H 60.26083123 45.32357151 57.66079676 H 61.43271198 44.80702850 58.92209938 H 57.55208648 50.27565235 56.87444732 H 61.20200409 50.69293302 60.28295081 H 63.21009655 49.47948870 60.63325141 H 60.11665732 48.59284207 60.57514704 H 58.07107410 47.53329131 60.15430343 NAME = C11H10O4:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3 # SMILES : COc1cc(OC)c2c(c1)oc(=O)cc2 # Smarts: Unknown # Reference code: TEVMIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.37340673 28.50050000 23.90593536 C 26.92759092 28.50050000 25.19082239 C 27.94937874 28.50050000 26.16327258 C 25.58093272 28.50050000 25.55187255 C 25.26807264 28.50050000 26.91359039 C 26.40166852 28.50050000 22.85980255 H 28.97910144 28.50050000 25.81750950 H 24.77023396 28.50050000 24.82965101 H 25.76824545 29.39962914 22.90147708 H 25.76824545 27.60137086 22.90147708 H 26.97318195 28.50050000 21.92700053 O 22.27329160 28.50050000 28.72598954 O 28.52187609 28.50050000 28.52327765 C 27.61535874 28.50050000 27.50868895 C 25.82251517 28.50050000 29.27920219 C 24.49819876 28.50050000 29.59229563 C 23.47408471 28.50050000 28.57136447 C 26.25245159 28.50050000 27.91930087 C 29.90659378 28.50050000 28.18238432 H 26.57651080 28.50050000 30.06564230 H 24.14379737 28.50050000 30.62026369 H 30.17740733 29.39965963 27.60786495 H 30.17740733 27.60134037 27.60786495 H 30.44539911 28.50050000 29.13454686 NAME = C16H15ClO6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-10(21-2)6-9(19)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3/t7-,16+/m1/s1 # SMILES : COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)O)C # Smarts: Unknown # Reference code: VAFQAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.06578055 26.60672105 29.06759294 H 20.96630609 25.19174213 29.02933291 H 20.86766599 26.42906779 27.73629356 C 25.17272576 22.34111945 23.88287871 H 25.98769028 22.48134177 23.15275994 C 25.11044565 20.85376866 24.25018131 H 24.93201026 20.24339379 23.35539533 H 23.66726528 22.26093438 22.33063779 O 23.88627338 22.52196837 26.76109779 O 26.70099904 19.15524592 24.84419774 C 26.36560099 20.33481724 24.93006366 C 26.80151319 22.60541080 25.80390141 H 24.26969087 20.67359556 24.93958185 C 27.13477286 21.29282609 25.72069617 H 27.98319417 20.88231941 26.26460842 H 28.24384091 22.35431865 28.07016902 Cl 26.31475447 27.49208342 23.88670134 O 25.93731416 24.52226277 24.62051669 C 23.86814304 22.82926950 23.24806406 H 23.92030207 23.89095523 22.97445224 H 23.01299235 22.68476350 23.92223454 O 27.42631077 23.53694284 26.55022252 C 25.13750120 25.41569746 25.23988543 O 24.28815446 28.94333281 25.52891421 H 24.98171744 29.15638269 24.87164584 O 22.47037175 25.07977375 27.69070913 C 25.19158080 26.78332669 25.00291618 C 23.36519696 27.06722010 26.61672649 H 22.70250002 27.76288108 27.12350493 C 23.32091225 25.69076574 26.84229027 C 24.29202023 27.60386812 25.70598368 C 24.22294927 24.85428282 26.14298595 C 25.59640006 23.18632809 25.10294774 C 24.43481692 23.41782700 26.14317065 C 28.54405076 23.12117805 27.34143486 H 28.88393513 24.02003716 27.86317981 H 29.35187629 22.73194783 26.70495076 NAME = C10H17O3P:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H17O3P/c1-7-5-9(3)13-8(2,11-7)6-10(4,12-7)14-9/h14H,5-6H2,1-4H3/t7-,8-,9+,10+/m0/s1 # SMILES : C[C@@]12O[C@]3(C)C[C@](O2)(P[C@](C1)(O3)C)C # Smarts: Unknown # Reference code: VALNOM01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.92118153 34.98555689 36.83836203 H 29.47024479 33.98696624 36.91655510 H 29.16458037 35.68069201 36.44590270 C 31.64758942 34.50690984 32.09340391 H 32.53205128 34.72710774 31.48461171 H 30.81546220 35.13620771 31.75753934 H 31.37823067 33.45202929 31.96458292 P 32.48513099 33.82308206 36.62807398 H 31.99435365 32.58925582 36.08942248 O 31.66148682 36.29842731 35.90823436 O 33.07173376 33.95686122 33.88638866 O 32.30862802 36.17744065 33.63800180 C 31.12565827 34.95328871 35.91653800 C 30.76571840 34.55204430 34.48543121 H 30.45111969 33.50145650 34.44318993 C 31.95852973 34.78893726 33.54760023 C 33.65667046 34.20793132 35.18319466 C 33.96919789 35.70485556 35.30386231 H 34.31756307 35.95039733 36.31629161 H 34.76222226 35.96754902 34.58771541 C 32.71782333 36.53087652 34.96313000 H 30.21347236 35.31527557 37.84323241 C 34.89904418 33.33749050 35.25280928 H 34.63517879 32.27638102 35.15329910 H 35.41823435 33.48070015 36.20908602 H 35.58538211 33.60011864 34.43475582 C 32.96144758 38.02477645 34.96883413 H 33.74648139 38.28060260 34.24809496 H 33.26817726 38.35174543 35.96922028 H 32.03693226 38.54353391 34.69053580 NAME = C12H16O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H16O3/c1-12(2,3)9-6-4-5-7-10(9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14) # SMILES : OC(=O)COc1ccccc1C(C)(C)C # Smarts: Unknown # Reference code: VALREF01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.73677443 33.03636259 23.18849433 C 15.04211268 31.59645778 23.64159729 O 13.16151240 32.25317343 21.59398903 C 12.22003949 32.48553477 20.57847533 C 11.67869691 31.14077060 20.12556304 O 11.99065149 30.05668022 20.55419774 O 10.76184848 31.33367997 19.13570989 C 13.76268733 30.92719300 24.19851742 H 12.66313920 32.99572395 19.70412724 H 11.37257581 33.10412643 20.92532946 H 10.44670149 30.44477806 18.88181978 H 14.86948485 30.65357051 21.65504028 H 12.99071861 30.81366857 23.43119551 H 14.00585597 29.92641218 24.58331556 H 13.34844943 31.51637886 25.02854507 C 15.12618060 35.45685198 23.38184232 C 14.19976412 35.71148650 22.37970903 C 13.53388651 34.64598610 21.77184968 H 13.98555530 36.73146990 22.06126240 H 12.80914787 34.85306975 20.98751276 C 15.60241669 30.76974547 22.45936419 C 16.09842836 31.56778967 24.76169504 H 16.50305459 31.24596143 22.04738176 H 15.88151287 29.76554025 22.80929349 H 16.28162897 30.52416445 25.05024853 H 17.05949694 31.99254125 24.43964428 H 15.76629102 32.10346938 25.66198391 C 15.37803519 34.13703858 23.76706360 H 16.10806920 33.96451470 24.55432501 H 15.65670987 36.27423877 23.86894884 NAME = C7H10F7NP2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C7H10F7NP2/c1-3-15(4-2)5(8)16-17(6(9,10)11)7(12,13)14/h3-4H2,1-2H3 # SMILES : CCN([C]([P]P(C(F)(F)F)C(F)(F)F)F)CC # Smarts: Unknown # Reference code: TEVSES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 134, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 12.42046229 34.14222339 25.00450426 P 12.62292253 31.97538440 28.79894104 P 11.85203633 32.15105150 26.75327221 F 13.03203985 34.68221407 27.02921701 F 10.31369348 34.15370207 27.97731400 F 9.69489633 33.59095775 25.96084265 F 9.34141281 32.22629706 27.63857915 C 12.90699602 33.64081559 26.16955300 C 10.23263982 33.11209595 27.11285635 N 13.45922263 29.51803548 29.71781397 C 12.87913462 30.23731659 28.74271569 C 14.00259016 30.19819757 30.89777062 C 13.00901040 30.28418275 32.05520958 C 13.57386657 28.05302296 29.65569866 C 14.86150569 27.58452151 28.97849852 H 14.89227147 27.90527198 27.93023628 H 14.92006834 26.48838516 29.00404971 H 15.75055886 27.98129274 29.48626526 H 14.32059148 31.20321553 30.58305641 H 14.90853599 29.65197693 31.19823853 H 12.11654973 30.85150860 31.76383342 H 12.69362955 29.28748218 32.39150563 H 13.47469171 30.79500334 32.90784948 H 12.69588653 27.65299186 29.13697179 H 13.52658599 27.69074044 30.69192796 F 14.16344922 33.17869681 25.91846089 NAME = C16H18O4(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H18O4/c1-19-11(17)13-7-3-4-8(13)15(7,13)16-9-5-6-10(16)14(9,16)12(18)20-2/h7-10H,3-6H2,1-2H3/t7-,8+,9-,10+,13-,14-,15-,16- # SMILES : COC(=O)[C@]12[C@H]3[C@@]2([C@@H]1CC3)[C@]12[C@H]3[C@@]2([C@@H]1CC3)C(=O)OC # Smarts: Unknown # Reference code: VARPEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C -0.24919080 10.98629117 9.16343067 H -1.30620179 11.26333621 9.20949843 H -0.13497957 9.96764047 8.77217190 H 0.30182989 11.67854736 8.51391060 O 2.27218455 10.39214928 9.76629978 C 2.59185897 12.16141535 12.66196666 C 1.37108860 11.55986872 13.30155894 C 1.79128533 10.75021431 14.52856581 C 3.19829699 10.24046278 14.09715320 C 3.33163467 10.85372620 12.70280775 C 1.96223622 10.91499227 12.06589156 C 1.54624316 10.74533919 10.67954465 H 0.41533542 12.07731756 13.23694903 H 1.09314968 9.92547539 14.72448487 H 1.83434009 11.38112227 15.42639269 H 3.25044232 9.14419284 14.06018117 H 3.99200536 10.59554666 14.76838705 H 4.20620904 10.70551498 12.07091508 O 3.19185939 15.21175904 14.96329331 C 2.87218498 13.44249305 12.06762641 C 4.09295535 14.04403968 11.42803414 C 3.67275862 14.85369409 10.20102726 C 2.26574696 15.36344561 10.63243988 C 2.13240928 14.75018220 12.02678532 C 3.50180773 14.68891614 12.66370151 C 3.91780079 14.85856921 14.05004842 H 5.04870854 13.52659084 11.49264404 H 4.37089427 15.67843301 10.00510819 H 3.62970386 14.22278612 9.30320039 H 2.21360163 16.45971556 10.66941190 H 1.47203858 15.00836173 9.96120603 H 1.25783491 14.89839342 12.65867799 O 5.23605509 14.53530818 14.21012489 C 5.71323475 14.61761723 15.56616240 H 6.77024574 14.34057219 15.52009464 H 5.59902352 15.63626792 15.95742119 H 5.16221406 13.92536102 16.21568246 NAME = C18H17NO5S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H17NO5S/c1-12-16-14-10-6-7-11-15(14)19(17(16)23-24-18(12)22-2)25(20,21)13-8-4-3-5-9-13/h3-11,17-18H,1-2H3/t17-,18-/m1/s1 # SMILES : CO[C@@H]1OO[C@@H]2C(=C1C)c1ccccc1N2S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: PIWDEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.59603562 34.57198499 31.80177076 C 35.57283015 36.95041591 29.71178762 C 36.29545365 38.16990104 30.24577340 C 37.27029879 37.69550074 31.21332683 C 37.35940936 36.29043841 31.07873461 C 38.31724087 35.55654332 31.77382277 C 39.15400381 36.24320550 32.65888933 C 39.05197767 37.62604656 32.83539481 N 36.39861510 35.81868078 30.13709410 O 34.72172063 34.18903168 29.20956644 O 36.62689741 33.35272256 30.64660832 O 35.51538756 37.02313996 28.28341315 O 34.58984518 38.14783873 28.08175710 S 35.59645374 34.31982669 30.34778143 H 32.83853154 35.03864627 30.64405476 H 34.53793851 36.85465873 30.08571351 H 38.40871997 34.48342687 31.63037560 C 32.49425067 35.22448055 32.77829802 C 33.05541462 35.09519769 34.05035848 C 34.38555757 34.69397494 34.19531526 C 35.16532330 34.42730638 33.07119972 H 31.45198193 35.52168201 32.66636532 H 32.45053088 35.29814618 34.93384597 H 34.81785765 34.58044527 35.18894239 H 36.19639621 34.09667682 33.17283784 H 39.90195096 35.68186024 33.21842775 H 39.70927584 38.13344312 33.54039725 C 35.23867421 39.40362182 28.39284753 C 36.15834272 39.34168003 29.59385141 C 38.11722975 38.36119283 32.10508735 C 36.93877651 40.59072091 29.87281740 C 33.36755587 40.18320672 29.67216786 O 34.18402503 40.32287085 28.50061480 H 35.81510645 39.74160308 27.51268862 H 38.03739754 39.43753255 32.24433186 H 36.50543851 41.16203363 30.70842296 H 37.98229031 40.36699309 30.13366325 H 36.93443395 41.25567656 28.99964845 H 32.61816191 40.97796419 29.60417428 H 32.86490895 39.20682882 29.69714764 H 33.95605006 40.31297212 30.59377036 NAME = C15H18:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H18/c1-2-4-12(3-1)15-13-6-10-5-11(8-13)9-14(15)7-10/h1-4,10-11,13-14H,5-9H2/t10-,11+,13-,14+ # SMILES : C1=C/C(=C/2\[C@@H]3C[C@@H]4C[C@H]2C[C@H](C3)C4)/C=C1 # Smarts: Unknown # Reference code: VARYUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.20770488 33.88085945 40.67493714 C 26.02192164 33.33849468 39.47397019 C 24.94863320 35.39421419 40.46944621 C 26.28954970 36.13942532 40.37123933 C 27.09880632 35.59206415 39.18019907 H 24.25194264 33.34801707 40.74487415 H 25.43645603 33.47080515 38.55012374 H 26.19226775 32.25849636 39.59835784 H 24.35675729 35.53899835 39.55157674 H 26.10302561 37.21527583 40.22886795 H 26.54896810 35.76010906 38.24043215 C 25.59169291 32.95602347 43.00216708 C 26.31569761 32.72725507 44.25778174 C 25.54091178 31.93836426 45.05513673 C 24.29885318 31.62999919 44.35243414 C 24.32164184 32.23226776 43.12967434 C 26.01317741 33.69193877 41.93408917 C 27.07755214 35.92257754 41.67318387 H 25.79474265 31.58879360 46.05337352 H 23.53957758 32.18720452 42.37820272 H 24.35076915 35.78550198 41.30629832 H 26.51958805 36.32387087 42.53255523 C 27.36113213 34.08690616 39.37722000 C 28.15064370 33.86694292 40.67770309 H 27.93964891 33.69731025 38.52513086 H 29.12153414 34.38580901 40.63407188 H 28.36083434 32.79681495 40.82442761 H 28.05396491 36.13379393 39.09125430 C 27.33694643 34.40931002 41.87904086 H 27.29721629 33.12005161 44.50413915 H 27.89908699 34.25317349 42.80743409 H 28.04211747 36.45354274 41.63534571 NAME = C14H10F3N3O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H10F3N3O2/c1-6-3-7(2)11-8(4-6)5-9-12(20(22)19(11)21)10(15)14(17)18-13(9)16/h3-4H,5H2,1-2H3 # SMILES : Cc1cc2Cc3c(F)nc(c(c3N(N(c2c(c1)C)[O])[O])F)F # Smarts: Unknown # Reference code: VASGUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 32.93953888 30.95027170 33.71670454 F 33.13072924 33.44945273 32.66760666 O 34.97516461 35.55264818 32.93506691 C 34.51470422 32.55752607 36.35072130 N 33.95850175 31.60372246 35.63326187 C 33.52318229 31.91780695 34.43315412 C 34.22634319 34.18876764 34.66210744 N 34.46150253 35.47377477 34.07387269 C 33.51077820 35.99422225 38.37581669 C 34.09258982 35.90451978 37.11333260 C 35.24488357 34.97095404 36.82847834 C 34.70341611 33.87863768 35.94726343 F 34.93326344 32.19302918 37.57962977 H 33.95394392 35.43456266 39.20100092 H 35.64729245 34.55213655 37.75547302 H 36.06180217 35.50108463 36.31337390 N 34.17059590 36.63026467 34.75943871 C 33.51014134 36.60760312 36.04852792 C 32.35253496 37.39003421 36.21511230 C 31.80791299 37.44386340 37.50092235 C 32.37152145 36.77562762 38.59448977 C 31.69712310 38.12425221 35.08049445 C 31.77301803 36.90368773 39.96832896 O 34.42778864 37.71262432 34.19439840 H 30.89884102 38.02973300 37.64835868 H 31.62368226 37.50190809 34.17868597 H 30.68725032 38.43868805 35.36750536 H 32.27662532 39.01277383 34.79821961 H 32.00192301 36.03048208 40.59144802 H 30.68273377 37.01848292 39.92312720 H 32.17262933 37.78958015 40.48491987 NAME = C20H16N2O:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C20H16N2O/c1-15(13-21)19(17-9-5-3-6-10-17)23-20(16(2)14-22)18-11-7-4-8-12-18/h3-12,19-20H,1-2H2/t19-,20-/m0/s1 # SMILES : N#CC(=C)[C@@H](c1ccccc1)O[C@@H](C(=C)C#N)c1ccccc1 # Smarts: Unknown # Reference code: VASZIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.71329557 50.82754268 48.47938047 H 17.17500259 54.27902251 48.93158708 C 15.12269255 51.13019698 51.38699012 C 14.09920839 51.45058200 50.48691822 H 14.19962960 52.31557921 49.83068278 C 12.94959271 50.66459058 50.41685743 H 12.16268332 50.92156942 49.70797841 C 12.81195025 49.54995314 51.24516047 H 11.91567529 48.93257761 51.18788437 C 13.82991073 49.22871152 52.14369297 C 14.98146131 50.01295599 52.21730460 H 15.77388065 49.76071062 52.91859159 C 16.34896789 52.01993921 51.50332754 H 16.10178799 52.88202820 52.15183712 C 16.81992951 52.58305653 50.16878700 C 16.82478573 53.89668014 49.88857682 H 16.45983597 54.61509548 50.62266080 C 17.30785657 51.62641069 49.22335045 H 21.07343033 48.36034050 51.38699055 O 17.40235352 51.25498707 52.09091479 N 17.09141504 50.82754178 55.70244954 C 19.68201525 51.13019570 52.79483938 C 20.70549967 51.45058014 53.69491130 H 20.60507869 52.31557685 54.35114750 C 21.85511509 50.66458827 53.76497224 H 22.64202446 50.92156653 54.47385162 C 21.99275734 49.54995103 52.93666892 H 22.88903208 48.93257515 52.99394506 C 20.97479692 49.22871022 52.03813602 C 19.82324667 50.01295525 51.96452435 H 19.03082722 49.76071068 51.26323726 C 18.45574019 52.01993834 52.67850170 H 18.70292114 52.88202713 52.02999227 C 17.98477970 52.58305562 54.01304242 C 17.97992705 53.89667868 54.29325423 H 17.62969054 54.27902280 55.25023610 H 18.34485531 54.61509642 53.55916171 C 17.49685340 51.62640965 54.95847914 NAME = C18H16NOP(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H16NOP/c20-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)19-16-10-4-1-5-11-16/h1-15H,(H,19,20) # SMILES : O=P(c1ccccc1)(c1ccccc1)Nc1ccccc1 # Smarts: Unknown # Reference code: VATSOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.19049998 37.77502604 32.81187180 H 35.50083603 38.04713829 26.58068361 H 37.22743585 36.81540609 32.29657463 H 37.24802433 37.40741653 28.25533492 C 36.63811878 37.88084318 34.08790490 H 36.22439074 36.99758121 34.57448055 C 37.11089855 39.26403966 29.32792059 C 35.77581291 38.73962878 27.37621463 C 35.15307098 39.98543637 27.46655178 C 35.50315057 40.87081117 28.48943652 C 36.47679551 40.51185004 29.42051886 C 37.72558338 38.90691151 32.18139555 C 37.71398851 40.14061267 32.84649045 H 34.38937880 40.26745219 26.74161996 H 36.73374926 41.20155687 30.22494397 H 38.15820924 41.01698077 32.37491888 H 35.01164655 41.84079196 28.56489274 C 36.62232379 39.11371812 34.74348569 C 37.16441706 40.24181230 34.12393823 H 37.16777594 41.20128572 34.64110350 H 36.19463550 39.19436869 35.74292992 O 38.82335914 37.29568129 30.24505441 H 40.60308714 38.26207190 32.14899399 H 42.62045174 38.71924060 33.49426116 P 38.38360594 38.69627681 30.49922786 N 39.52316460 39.93580317 30.32550922 C 40.69782607 40.13626993 31.06982726 C 41.14146695 39.19947866 32.01654689 C 42.28956105 39.45707440 32.76329951 C 43.02282050 40.62945829 32.57302567 C 42.59183707 41.55223195 31.61765193 C 41.43784356 41.31393359 30.87569892 H 43.92349351 40.81860611 33.15549958 H 41.09928465 42.04637677 30.14033613 H 39.42072355 40.51619309 29.49936386 H 43.15456525 42.47067135 31.44960014 NAME = C15H18O4(3):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H18O4/c1-7-6-10(16)15-11(7)12-9(8(2)13(17)18-12)4-5-14(15,3)19-15/h6,8-9,11-12H,4-5H2,1-3H3/t8-,9+,11-,12+,14+,15-/m1/s1 # SMILES : C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@]1([C@@]3([C@@H]2C(=CC3=O)C)O1)C # Smarts: Unknown # Reference code: VAWBAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.74137326 26.81814636 36.88228320 O 32.36150289 26.00829020 34.00223100 C 33.39718739 27.95094616 36.26891948 C 32.56306794 28.77200738 35.31480549 H 33.56099849 27.85358742 39.05834563 H 33.70811086 29.74136413 37.37350847 H 31.86279413 29.39897756 35.88510414 H 33.21386657 29.44131882 34.73384742 H 32.00350904 28.13541243 34.62405605 C 33.79991863 26.55725776 35.93054044 C 34.23310944 24.61589598 34.59653004 C 35.19664058 24.63812028 35.54485669 C 35.10151240 25.89052198 36.40647692 C 35.12761130 25.75503251 37.92858163 C 35.53632421 27.05799066 38.63355911 C 36.03402316 26.53501408 39.99271846 C 36.63242790 25.18432051 39.59836287 C 34.96750465 26.34678238 41.08348050 C 36.29826156 23.64661080 35.67934287 O 36.12146282 24.79288816 38.38195558 O 37.41952722 24.50063298 40.20218453 H 34.12313009 23.85936838 33.82172777 H 35.96268253 26.52620183 36.12314916 H 34.14417370 25.40044981 38.27208956 H 36.84488983 27.15782421 40.39373240 H 34.12054899 25.74015867 40.73554691 H 35.40792320 25.84277622 41.95245083 H 34.57511565 27.31664840 41.41417775 H 36.29779225 22.93730787 34.84394454 H 36.21332253 23.09250854 36.62403349 H 37.27529407 24.15028694 35.72424667 C 34.51178582 28.18810811 38.62127969 C 34.24318082 28.79030436 37.23331154 H 36.43145472 27.41785929 38.09283214 H 34.88907722 28.99596098 39.26703012 H 35.19314291 29.05636860 36.73951444 NAME = C17H12N2O3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C17H12N2O3/c20-11-13(9-12-5-7-14(8-6-12)19(21)22)16-10-18-17-4-2-1-3-15(16)17/h1-11,18H/b13-9- # SMILES : O=C/C(=C/c1ccc(cc1)N(=O)=O)/c1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: VAXPIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.61586745 19.67557152 28.83172361 C 37.07661709 20.87646171 28.10717692 C 36.35489910 19.59465389 27.88208356 H 36.96270005 18.69132649 28.14160864 O 35.20861936 19.47903281 27.48677721 C 36.45718158 22.10980909 27.65027594 C 35.09408283 22.37883499 27.68008803 H 34.28626628 21.77202308 28.06893617 H 39.20958685 22.87096323 26.79422286 C 38.80098967 22.97265039 29.73951026 C 41.44472301 22.13884845 30.15791511 H 42.47659589 21.84464883 30.33385681 C 40.52623812 21.27870331 29.57484577 H 40.84010883 20.27532172 29.28544248 C 39.19243931 21.67766094 29.33183559 N 34.85241238 23.60590047 27.12611654 H 33.93881877 24.03066232 27.03918784 C 36.03851583 24.16375387 26.68388040 C 36.27022276 25.37343159 26.02820919 H 35.45547345 26.06076938 25.79997592 C 37.58227218 25.66372957 25.66682224 H 37.80296430 26.60013342 25.15581847 C 38.62582886 24.76078500 25.94229919 H 39.64082258 25.01146681 25.63574370 C 38.38798610 23.55737562 26.59757331 C 37.07735654 23.24380434 26.99473728 H 37.77361117 23.29581820 29.59121068 C 39.70545328 23.83499473 30.34030226 H 39.41274444 24.83149909 30.66204730 C 41.02170212 23.41422023 30.53227914 N 41.98919436 24.33780064 31.15504477 O 41.58674539 25.46144995 31.46878903 O 43.14187422 23.92968897 31.32377629 NAME = C16H12F4N2O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H12F4N2O2/c17-15(18)23-13-5-1-11(2-6-13)9-21-22-10-12-3-7-14(8-4-12)24-16(19)20/h1-10,15-16H/b21-9+,22-10+ # SMILES : FC(Oc1ccc(cc1)[CH][N][N][CH]c1ccc(cc1)OC(F)F)F # Smarts: Unknown # Reference code: VAYHEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 43.96481635 57.17669341 51.28970034 H 44.61497066 56.93642874 49.39508273 F 45.67790955 58.27470361 50.46298722 O 45.78754269 56.04315189 50.85686810 N 49.77518322 52.19437508 47.61316596 C 44.99601485 57.08115805 50.41830865 C 46.65723645 55.44959647 49.95588285 C 47.12876559 56.07414473 48.79855828 C 48.00261780 55.37552211 47.96764090 C 48.42819773 54.07455250 48.27814349 C 47.95041271 53.47695528 49.46311989 C 47.07318885 54.15457009 50.29188394 C 49.34508936 53.39286405 47.38055107 H 46.85107314 57.09779041 48.55601151 H 48.37451649 55.85758621 47.06262242 H 48.27946076 52.46915337 49.71107064 H 46.69012829 53.70151021 51.20504849 F 54.73327337 45.66129639 43.77919903 O 54.62364023 47.89284811 43.38531814 N 50.63599969 51.74162491 46.62902027 C 55.41516808 46.85484195 43.82387759 C 53.75394647 48.48640353 44.28630339 C 53.28241733 47.86185527 45.44362796 C 52.40856512 48.56047789 46.27454534 C 51.98298519 49.86144750 45.96404275 C 52.46077020 50.45904471 44.77906635 C 53.33799406 49.78142990 43.95030230 C 51.06609355 50.54313595 46.86163517 H 53.56010979 46.83820959 45.68617474 H 52.13172214 51.46684662 44.53111559 H 53.72105462 50.23448978 43.03713775 F 56.44636657 46.75930659 42.95248590 H 55.79621226 46.99957126 44.84710351 H 52.03666643 48.07841379 47.17956383 H 50.73504558 50.01045181 47.76606343 NAME = C17H12ClN5S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H12ClN5S/c18-13-8-6-12(7-9-13)15-16(23-11-19-10-20-23)24-17(22-15)21-14-4-2-1-3-5-14/h1-11H,(H,21,22) # SMILES : Clc1ccc(cc1)c1nc(sc1N1[CH]N=C[N]1)Nc1ccccc1 # Smarts: Unknown # Reference code: VAZNEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.47981205 26.49254021 29.14352823 C 13.73599225 23.82504517 29.54682924 C 12.79031418 24.74082635 29.08355410 H 11.77222747 24.41505895 28.87842309 C 13.16557617 26.06614548 28.88902123 H 12.43582053 26.79121768 28.53224115 N 13.84708797 28.85894126 29.05190921 N 13.60028007 31.22831779 28.90976693 H 14.11013923 32.06718262 28.65802716 C 14.30892763 30.06246808 28.82603946 C 12.26854918 31.44787249 29.30045360 C 11.80630597 32.77515459 29.25263914 H 12.47791479 33.56935302 28.91940692 C 10.50303908 33.08147142 29.62680503 H 10.16368251 34.11613367 29.58311557 C 9.63664877 32.07249394 30.05511006 H 8.61531987 32.31132104 30.34826605 C 10.09807490 30.75719111 30.10260492 H 9.43403972 29.96000643 30.43698474 C 11.40218987 30.43042518 29.73000327 H 11.75685682 29.40521128 29.76870050 N 18.59909224 26.30814008 27.17605935 C 19.14382459 26.86571381 28.29874929 H 20.15249090 26.65191884 28.63823288 C 17.39321085 26.84460408 27.14288651 H 16.61526259 26.66786544 26.40766772 C 15.40857610 25.55433831 29.62556188 H 16.42202989 25.86224164 29.87802013 C 15.04332048 24.22650126 29.82518597 H 15.76488978 23.50598505 30.20521242 S 16.01861238 30.14011967 28.40535461 N 18.35582361 27.70218242 28.96405836 N 17.21534011 27.68266981 28.20442127 C 16.06452506 28.39956029 28.55614998 C 14.82945270 27.90327280 28.91971907 NAME = C8H4N2O3S:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H4N2O3S/c11-7-5-3-1-2-4-6(5)8(12)10(7)9-14-13/h1-4H # SMILES : O=[S][N]N1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: NOKJAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 10.94399131 25.33692499 18.69636196 O 9.97306103 26.20648721 16.74114927 N 10.43220152 24.09228006 18.56949524 H 10.77364966 29.11303171 16.84952242 H 11.91430415 30.90052270 18.19392509 C 10.60167720 26.37189404 17.75920976 C 11.21031959 27.60161865 18.32796716 C 11.23707271 28.88892177 17.80931738 C 11.87401916 29.87816540 18.56844006 O 11.81799552 25.23091043 20.87284530 O 12.52905637 22.74313081 19.48030885 H 12.87053604 28.03232051 21.28672563 H 12.94723412 30.36869445 20.37163331 C 12.45835785 29.57682705 19.80496900 C 12.42289206 28.27696473 20.32449740 C 11.79535822 27.30079355 19.56295325 C 11.59199465 25.86197557 19.86682938 NAME = C17H12O5:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C17H12O5/c18-15-9-13-12-10-17(20-7-8-21-17)11-16(13,19)6-4-2-1-3-5-14(12)22-15/h1-2,9-10,14,19H,7-8,11H2/b2-1-/t14-,16-/m0/s1 # SMILES : O=C1O[C@H]2C#C/C=C\C#C[C@]3(C(=C1)C2=CC1(C3)OCCO1)O # Smarts: Unknown # Reference code: VEDNOH10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.56853576 21.03077252 26.85207580 C 17.89311392 23.68914765 24.79661092 C 17.24506055 23.12591193 25.82886194 C 17.96171911 22.41708386 26.94495099 C 19.10923012 20.08466198 22.57703039 C 18.17119980 20.68407464 21.78304299 C 17.67977244 21.96331154 22.11978078 C 17.37696103 23.04527495 22.59401565 C 17.21412784 24.16516876 23.52877260 H 16.15526935 23.08169924 25.85771799 H 17.79498599 20.16653175 20.89964554 H 16.15347764 24.39640090 23.69642570 O 17.51429357 22.88128594 28.23152492 C 16.60189967 21.90617799 28.74754969 C 17.14383072 20.61612101 28.15557078 H 16.64300879 21.95524907 29.84219071 H 15.56995333 22.10681466 28.41025703 H 17.99501532 20.22855465 28.74251022 H 16.39437197 19.82543141 28.03145165 H 19.48484837 19.09255773 22.32292986 O 19.60360602 26.60851078 22.60086485 O 21.48512009 22.95597435 25.69010811 C 19.48530574 22.57816147 26.91356368 C 20.09784261 22.66448167 25.50321001 C 19.89838458 21.48058550 24.65183451 C 19.59270077 20.74990965 23.72353687 C 19.34668363 23.74803119 24.72185381 C 19.92722265 24.67160612 23.93051494 C 19.13627469 25.62943493 23.14261588 H 21.96390815 22.62295950 24.91386214 H 19.74756210 23.51552132 27.42272207 H 19.94397912 21.74867633 27.46462122 H 21.00684563 24.78624580 23.86421811 NAME = C14H10N2O4S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H10N2O4S/c17-15(18)11-5-1-2-6-12(10-9-11)21-14-8-4-3-7-13(14)16(19)20/h1-10H/b2-1-,5-1-,6-2-,10-9-,11-5+,11-9+,12-6+,12-10+ # SMILES : O=N(=O)C1=CC=CC=C(C=C1)Sc1ccccc1N(=O)=O # Smarts: Unknown # Reference code: VEDWUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 26.21476522 30.36884309 24.43250175 O 26.63266413 28.06010531 25.57952181 O 28.51804180 26.95119052 25.68648470 N 27.87241108 27.99371144 25.55816404 C 27.92142507 30.39793976 24.89461913 C 28.59278914 29.24995911 25.36748294 C 29.95399144 29.26639165 25.67969700 C 30.67971031 30.44156318 25.54833923 H 30.40899935 28.34196631 26.02844842 H 31.73974468 30.45930190 25.79541579 O 30.05880151 33.71207641 22.27872786 O 29.27659583 35.71516922 22.68131271 N 29.13766005 34.53502055 22.35825043 C 27.77935296 34.01354810 22.05042055 C 26.75540660 34.88435711 22.12330114 C 25.35197256 34.58331615 21.89112296 C 24.63800027 33.57809390 22.44579790 C 25.09342070 32.56993778 23.40094409 C 26.13789570 31.72029368 23.26773140 C 27.02962705 31.63135912 22.09801166 C 27.76101926 32.62470649 21.57406783 H 27.01858814 35.92329963 22.34127336 H 24.80336770 35.33230485 21.31395345 H 27.13152668 30.63151926 21.66899198 H 28.42839095 32.40390475 20.73914162 C 30.03039542 31.60156620 25.11266528 C 28.67689918 31.57966588 24.80058920 H 24.45527912 32.44193255 24.28146906 H 30.58035374 32.53683644 25.01422265 H 28.18255246 32.49695562 24.49003321 NAME = C14H12B2O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H12B2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10,17-20H # SMILES : OB(c1ccc(cc1)C#Cc1ccc(cc1)B(O)O)O # Smarts: Unknown # Reference code: VEFCUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.18270779 18.78676903 15.47995778 H 17.05571100 18.81889902 14.51895554 C 16.77192081 20.00845565 17.65528467 C 17.41253681 18.99281277 18.39172869 H 17.82087893 18.13385532 17.85928157 C 17.53523674 19.06026317 19.77316094 C 17.01413055 20.16274958 20.48411023 C 17.13426856 20.24034502 21.89225411 O 16.05178132 20.83816011 15.28709055 H 15.69820270 21.59732453 15.77097938 C 16.36972484 21.18759850 19.75937888 H 15.96426513 22.04286217 20.29818244 C 16.25755594 21.10103373 18.37765510 H 15.74988570 21.91870845 17.85847879 H 16.33732531 22.28314013 24.67363413 H 18.03434637 18.26486942 20.32530755 O 18.31982862 19.70982302 29.71186149 H 18.67339795 18.95065350 29.22797239 C 18.00192635 19.36040101 25.23956977 H 18.40737910 18.50513224 24.70076913 C 18.11408697 19.44696325 26.62129442 H 18.62174737 18.62928381 27.14047287 B 17.71774768 20.65257362 28.90435960 O 17.18895751 21.76124407 29.51898606 H 17.31595989 21.72911674 30.47998786 C 17.59972230 20.53954241 27.34366321 C 16.95912246 21.55519306 26.60721573 H 16.55078415 22.41415363 27.13966077 C 16.83643004 21.48774463 25.22578269 C 17.35753094 20.38525426 24.51483563 C 17.23739500 20.30765648 23.10669171 NAME = C12H8S2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H # SMILES : c1ccc2c(c1)Sc1c(S2)cccc1 # Smarts: Unknown # Reference code: THIANT02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.17844556 24.93440692 26.27987557 H 13.51881566 26.39276101 24.37570076 H 14.71712472 28.54737176 23.98820681 C 15.78768776 26.21867586 26.91121475 C 14.71331241 25.86410849 26.08671922 C 15.01350562 27.89330051 24.80758040 C 16.05421588 28.27511314 25.65303582 C 16.46215261 27.43142991 26.69303464 H 16.56561448 29.22653714 25.50802270 S 16.30831945 25.09274348 28.17317896 S 17.86437084 27.89063809 27.66974033 C 17.34261498 27.40909359 29.29055346 C 17.65551038 28.23444171 30.37716047 C 17.34137778 27.83413269 31.67515009 C 16.67082464 26.62844514 31.89210768 C 16.31465728 25.82342322 30.81100466 C 16.66814510 26.19633530 29.50878230 H 18.15473514 29.18614741 30.19613077 H 17.60768709 28.47386754 32.51590161 H 16.40940988 26.31920744 32.90359119 H 15.76774568 24.89400145 30.96849034 NAME = C18H17NO3(3):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H17NO3/c1-22-16-7-6-14-9-11-19(12-20)10-8-13-4-2-3-5-15(13)17(14)18(16)21/h2-7,9,11-12,21H,8,10H2,1H3/b11-9- # SMILES : O=CN1CCc2ccccc2c2c(/C=C\1)ccc(c2O)OC # Smarts: Unknown # Reference code: VEFNAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.77303036 26.04986350 20.95343679 H 18.07359148 24.28938216 19.74512220 H 17.11231508 26.53171724 20.23232842 C 19.27436054 26.79881821 24.38630401 C 18.91301242 26.10880157 23.09393731 C 19.45659538 24.85221124 22.80320746 C 19.16200942 24.19362399 21.61012396 C 18.06905276 26.71780447 22.14740889 O 15.56510306 27.04096164 23.35937815 H 18.36694409 27.03109918 24.96455447 H 19.59676053 23.21490952 21.40688863 H 14.70299967 27.32905910 23.71271494 H 19.59398429 29.72795713 20.41416909 C 16.21563465 28.17126262 22.95565823 C 15.59050885 29.42462766 23.11616304 C 16.23274333 30.58146443 22.68714387 C 17.50598661 30.48594327 22.12109183 C 18.15809600 29.25371012 21.98298127 C 19.50583956 29.22321944 21.37878479 C 17.48548216 28.07105956 22.38039518 C 13.62261636 30.56399974 23.87488256 O 14.34539609 29.34956201 23.69584756 H 15.75953387 31.55582004 22.79168907 H 18.01528031 31.39431703 21.80027313 H 19.39828961 28.96955872 24.06998238 H 14.16373871 31.25611925 24.53867717 H 12.67242168 30.28314816 24.33923257 H 13.42725163 31.05783477 22.91031580 N 20.97255732 28.09368325 23.04688850 C 22.19592558 27.47580167 23.20491962 O 22.56561257 26.92696156 24.23090647 H 19.87656373 26.11092474 24.99242506 H 20.12826094 24.38987385 23.52812623 H 22.81910983 27.53517782 22.28655347 C 20.66513809 28.69764538 21.82714960 C 20.06621573 28.11448519 24.19983016 H 21.53647030 28.75519921 21.17269080 H 20.68735567 28.28696974 25.08758261 NAME = C15H21NO:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H21NO/c1-12(13-7-3-2-4-8-13)16-11-17-15-10-6-5-9-14(15)16/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12-,14-,15-/m0/s1 # SMILES : C[C@H](N1CO[C@@H]2[C@@H]1CCCC2)c1ccccc1 # Smarts: Unknown # Reference code: VEKMII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.52268133 21.95347090 19.60856396 N 19.72708298 22.76637267 18.04738817 C 19.82927592 21.76385167 16.97946731 C 18.66847638 20.75735793 17.04873053 H 18.70341002 20.14766164 17.96080234 H 18.72266851 20.07877017 16.18881897 H 17.70236693 21.27827998 17.01177333 C 19.84920085 22.41395335 15.60756857 C 18.86991148 23.34573585 15.23945439 H 18.11642136 23.63931390 15.97036777 C 18.88018176 23.92018632 13.96992195 H 18.11737445 24.65104560 13.70000091 C 19.86666897 23.56734309 13.04503006 H 19.87626739 24.02034785 12.05369479 O 20.10660727 23.08606077 20.33651063 H 20.16044771 21.21121256 19.47972887 H 21.82070201 23.03946294 18.31370190 H 20.77975422 21.19201461 17.09346691 C 20.82831317 22.06195151 14.67381880 H 21.59843265 21.34091964 14.95455232 C 20.84057109 22.63357023 13.39972891 H 21.61627669 22.35391741 12.68654292 C 20.88992733 23.64985353 18.22375971 C 20.56594538 24.22212650 19.59456513 H 19.72565914 24.93697372 19.47708428 C 21.74301483 24.94999982 20.20874542 H 22.58591849 24.25251504 20.33563623 C 22.12051013 26.09894289 19.25313468 H 23.02350931 26.60884247 19.61815746 H 21.31523147 26.85216156 19.26714335 C 22.33831404 25.62034455 17.80737992 H 23.25502417 25.00821855 17.76573613 H 22.52018516 26.48526830 17.15322657 C 21.16663406 24.78934348 17.24648545 H 20.26208430 25.40833948 17.13910386 H 21.42001458 24.42049894 16.24564432 H 21.48654330 25.33832461 21.20463502 NAME = C13H17NO(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H17NO/c15-13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h6-10,12,15H,1-5H2/b14-10+ # SMILES : Oc1ccc(cc1)/C=N/C1CCCCC1 # Smarts: Unknown # Reference code: VELSUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.60582292 32.31048618 22.18356962 O 32.81305361 28.40923249 21.27894529 H 32.14036925 28.33604319 20.58295542 C 33.48588044 29.85204832 23.02974133 H 34.28717440 29.14747591 23.24930887 C 32.60542186 29.56876605 21.97446361 C 31.56754225 30.45637000 21.67114632 C 31.41614168 31.61914064 22.42190152 N 32.84621739 33.49581107 25.22377416 C 32.28668612 31.91835497 23.47956744 C 33.32444067 31.01256633 23.76927905 H 34.00037934 31.24570827 24.59124039 C 32.09794969 33.15046929 24.24739702 H 31.24586400 33.78537524 23.92525949 C 32.55530090 34.74297405 25.90371680 C 32.24307816 34.46231659 27.38372981 H 33.08163348 33.88496143 27.80605581 H 31.35411193 33.81758092 27.44923574 H 31.66957723 35.24215913 25.44954812 C 32.03694999 35.75588373 28.17938712 H 31.12840857 36.26824572 27.81882568 H 31.85473126 35.51658942 29.23765202 C 33.23606639 36.70120666 28.04355336 H 33.04411471 37.64156832 28.58154755 H 34.11693654 36.24151989 28.52344203 C 33.55470732 36.98570112 26.57131059 H 34.45022955 37.61932366 26.48790534 H 32.72643404 37.56323950 26.12592383 C 33.75980911 35.69159178 25.77629377 H 33.93611035 35.91037987 24.71267555 H 34.65374736 35.15899980 26.13976635 NAME = C10H22O2S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m0/s1 # SMILES : CCCCCCCC[S@](=O)CCO # Smarts: Unknown # Reference code: VENMEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.06872165 39.26321645 31.24681890 H 27.60985452 37.74959835 32.62258627 H 27.37412826 39.91590349 31.41524647 H 28.28604842 39.24180186 33.33780176 S 30.99282453 39.32146299 32.46290366 C 29.73014242 37.97377462 32.38357090 H 32.46167897 37.55873158 31.76663849 H 33.87864936 39.62765217 31.93051457 H 35.05933676 37.41246303 32.21691503 H 36.41271768 39.53189658 32.33239429 H 29.87399882 37.43449523 31.43604304 C 32.43555679 38.19858794 32.66297263 C 33.72032596 39.00434051 32.82565109 C 34.94779304 38.11689587 33.05894464 C 36.24402233 38.91308958 33.23015613 C 37.47321432 38.03574754 33.47946468 C 38.77072239 38.82956620 33.64973781 C 40.00060212 37.95420161 33.90609415 C 41.29226113 38.75563831 34.07337427 O 30.78073086 40.01795953 33.77849442 H 32.23416489 37.57196786 33.54577389 H 33.59913523 39.69844408 33.67155286 H 34.78105390 37.49417826 33.95416372 H 36.12595942 39.62268173 34.06646726 H 37.58893993 37.32365863 32.64419094 H 37.30343632 37.41868076 34.37855919 H 38.65414566 39.54467668 34.48229846 H 38.94350031 39.44419410 32.74939161 H 39.82750393 37.34198939 34.80663655 H 40.11564537 37.23901531 33.07476808 H 41.51255244 39.34978575 33.17452386 H 42.15441826 38.10016523 34.25663016 H 41.22141908 39.45468372 34.91938921 H 29.91376202 37.29961029 33.23246908 NAME = C10H13BrN4O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H13BrN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3 # SMILES : BrCCCn1cnc2c1c(=O)n(C)c(=O)n2C # Smarts: Unknown # Reference code: VENMOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 134, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.49228157 24.68165201 29.87046910 C 25.38245517 23.54132807 30.95227395 N 22.90142149 23.54396057 29.41385109 N 24.65608378 24.75376823 30.59069081 H 21.09531209 23.35562832 28.27078449 H 26.26702092 23.84776727 31.51526628 H 24.74827615 22.88990448 31.56594670 H 25.67720367 22.99408385 30.04850604 Br 17.74536922 26.30345682 31.47202264 C 22.77968617 25.81613418 29.51137976 C 25.15431707 26.00079281 30.97927673 C 23.19800316 27.14550796 29.83720766 C 24.95685235 28.41598119 31.00998436 C 20.58437741 26.12377759 28.24097456 C 19.63300971 26.66951120 29.31575679 C 19.00532394 25.56921774 30.15229523 N 21.69385350 25.34319680 28.78800500 N 24.40393667 27.12848368 30.58915913 O 26.18870351 26.12168348 31.62402011 O 22.62712399 28.19426114 29.53209213 H 25.04949713 28.44652055 32.10144630 H 25.95310124 28.56079453 30.57616968 H 24.27146772 29.19124823 30.65940253 H 21.00167143 26.96224571 27.67052188 H 20.05384924 25.46291002 27.54146959 H 18.84931206 27.24447568 28.80200215 H 20.17936018 27.37796777 29.95210583 H 18.41669784 24.86574420 29.55271552 H 19.74202089 25.01361583 30.74087330 NAME = C8F6S5:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8F6S5/c9-6(10)1-2(7(11,12)8(6,13)14)17-4-3(16-1)18-5(15)19-4 # SMILES : FC1(F)C2=C(C(C1(F)F)(F)F)Sc1c(S2)sc(=S)s1 # Smarts: Unknown # Reference code: VENQEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 173, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 33.06076466 21.96613567 39.22440561 S 32.73807487 24.83940602 38.89752827 S 31.56529142 23.51011560 41.31925641 F 32.59924921 21.04616157 34.13305838 F 32.21214792 24.48282604 33.74347497 C 33.53154907 24.12410118 33.71832158 C 33.80770573 21.67154164 33.99664141 C 32.40445611 23.44465730 39.91741455 C 33.71691315 22.79396208 32.89512880 F 34.88513600 22.84732288 32.20576011 S 34.70181331 21.62957179 36.71037531 S 34.32826383 24.96100701 36.33184958 F 34.21726299 25.16274897 33.16094944 F 34.71884615 20.71218831 33.66620452 C 34.19597003 22.43008508 35.23718099 C 33.72505630 24.02933580 37.70916450 C 33.87556168 22.68831142 37.86162268 C 34.04625218 23.76320894 35.08575818 NAME = C11H10N2O2S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H10N2O2S/c1-7(14)9-10(15)12-8-5-3-4-6-13(8)11(9)16-2/h3-6H,1-2H3 # SMILES : CSc1c(C(=O)C)c(=O)nc2n1cccc2 # Smarts: Unknown # Reference code: TIBLAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.28053742 10.42258426 22.96689391 C 26.95866689 10.39555777 23.35712380 C 26.58602558 9.99003330 24.60313688 C 27.58212866 9.58510377 25.53002243 C 28.89700317 9.61431982 25.16242475 C 29.31612457 10.04006868 23.86076575 C 29.97528567 10.80931543 21.33009554 C 28.66153551 10.81382899 21.66228659 C 27.02763166 9.74013152 19.71217600 H 26.26075144 10.73275435 22.59480618 H 25.53059817 9.98742156 24.86354097 H 27.29775477 9.25659614 26.52907157 H 29.70106181 9.32064223 25.83296485 H 27.92749112 9.34345691 19.23047472 H 26.62002151 9.02687215 20.43752892 H 26.26426546 9.96562817 18.95837502 H 30.36156150 13.24472229 19.95553454 N 30.59309168 10.06257452 23.56263571 O 32.22265158 10.54242425 22.01893540 O 30.29636374 10.24072121 19.06126489 C 31.02986073 10.46493220 22.31653013 C 30.42358119 11.10404574 19.91326208 C 31.05656327 12.44245761 19.66744972 H 31.33659862 12.54195354 18.61411037 H 31.94521826 12.52939650 20.30960994 NAME = C14H18FNO4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H18FNO4/c1-14(2)19-12-11(10(7-17)18-13(12)20-14)16-9-5-3-8(15)4-6-9/h3-6,10-13,16-17H,7H2,1-2H3/t10-,11-,12-,13-/m1/s1 # SMILES : OC[C@H]1O[C@H]2[C@@H]([C@@H]1Nc1ccc(cc1)F)OC(O2)(C)C # Smarts: Unknown # Reference code: VEWBOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.59273810 25.10856973 32.90457762 H 29.40747096 24.81571257 33.34575607 C 27.95582449 26.01984268 33.79771232 H 27.61708248 25.50527383 34.71372283 H 27.06726897 26.40490662 33.27870642 H 28.21473843 26.75295449 30.91117071 F 26.14167072 28.75595095 27.43563385 C 26.80866602 30.01643459 29.33569439 H 26.40234829 30.91689891 28.87759015 C 26.73248974 28.80195438 28.66375827 C 27.24287163 27.63805074 29.21947840 H 27.16191204 26.69775045 28.67618233 N 28.51133885 28.98243953 32.44885997 O 31.06704797 28.44547684 35.93779765 O 30.34617657 29.84924836 34.27754526 C 31.04333010 27.64898150 34.76440733 H 31.99752955 27.11413232 34.66222161 C 30.67984742 28.62640730 33.62308352 H 31.48943000 28.78055916 32.89347206 C 29.41408970 28.01068118 33.00184334 H 29.72976832 27.30534005 32.21955961 C 28.84849393 27.18742831 34.17987060 H 28.29748541 27.85628711 34.86689124 C 27.94709732 28.89742385 31.18191891 C 27.41717796 30.05959182 30.58622857 H 27.48860253 31.01196260 31.11425659 C 27.84410689 27.68142526 30.47837384 C 30.92684750 29.83370844 35.59371941 H 32.20305884 31.56509983 35.29945648 C 29.94902371 30.48545204 36.55530070 H 29.78521347 31.53409653 36.27855663 H 30.34422236 30.45037117 37.57744809 H 28.99232790 29.95163556 36.52547561 H 28.59985263 29.91134375 32.84660122 C 32.30001331 30.50803300 35.57678566 H 32.96251634 30.01683076 34.85256482 H 32.76558263 30.44237264 36.56782729 NAME = C18H17NO2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H17NO2/c1-15(19-21-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-13H,14H2,1H3/b13-12+,19-15+ # SMILES : C/C(=N\OCc1ccccc1)/C(=O)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: VIBJUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.88339860 49.87657868 32.50697512 O 33.56459459 50.68786983 32.27098039 H 31.26524313 51.19438844 32.38096230 N 31.87179013 48.93597025 34.76375944 C 31.99523177 49.77022114 33.77977668 C 33.37982035 49.91006626 33.20993434 C 34.45726381 49.10032479 33.81049993 H 34.17980012 48.44641845 34.63506500 C 35.72040978 49.18539184 33.33995044 C 36.89538439 48.46495345 33.80962156 C 36.86378212 47.53808150 34.87190222 H 35.92406453 47.33328743 35.38424624 C 30.88116632 50.57490249 33.19646734 H 30.08583089 49.91497147 32.82271282 H 30.42300814 51.21113668 33.96652940 O 30.56693651 48.87169747 35.22438450 C 30.49519311 47.92142694 36.32280710 H 31.17980051 48.25522497 37.11599510 H 30.82911200 46.94013312 35.95557584 C 29.07271340 47.88292161 36.79630143 C 28.63201557 48.76117280 37.79410030 H 29.33784266 49.46407814 38.23921550 C 27.30409252 48.74226500 38.21981703 H 26.97319932 49.42832306 38.99939786 C 26.40134341 47.84251280 37.64961740 H 25.36396505 47.82442191 37.98359080 C 26.83075010 46.96302607 36.65376738 C 28.15944602 46.98466153 36.23053680 H 28.49559823 46.29766486 35.45243085 H 37.97545562 46.16688496 36.09894495 H 38.16872326 49.41655875 32.35068714 C 38.12983261 48.70174835 33.17387010 C 39.28789132 48.04223859 33.57869264 H 40.23197722 48.24141854 33.07182351 C 39.23699648 47.12809913 34.63192681 H 40.14040972 46.60948249 34.95237311 C 38.01930893 46.88009483 35.27574599 NAME = C18H15NO3S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H15NO3S/c20-23(21,16-11-5-2-6-12-16)19-17-13-7-8-14-18(17)22-15-9-3-1-4-10-15/h1-14,19H # SMILES : O=S(=O)(c1ccccc1)Nc1ccccc1Oc1ccccc1 # Smarts: Unknown # Reference code: PEFJUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.64334407 25.11698671 28.18338386 C 20.56993525 25.83050576 27.51513732 H 20.29156710 26.88176258 27.58688542 O 22.91040343 21.31686646 26.38121998 C 19.99170621 23.49359041 27.75666744 C 21.27671249 23.15568541 27.32323311 C 21.85155137 25.47901412 27.08622580 C 22.21434898 24.13736529 26.99217093 S 21.74823632 21.43645788 27.23301122 O 20.55127425 20.65431661 27.02099798 N 22.32760500 21.06036806 28.77535943 C 22.03836655 21.98550088 30.99450852 H 19.27569438 22.70940769 27.99438285 C 21.53893726 21.20162115 29.93980933 C 19.59229809 20.70901147 31.28975990 H 18.63368029 20.20414207 31.40371895 C 20.10558769 21.47878756 32.33689691 H 19.55267805 21.57812150 33.27005730 C 24.91549231 25.80407788 30.57859166 H 25.93326788 26.19398848 30.57344683 C 20.30775812 20.55336137 30.10498521 H 19.92660868 19.93390785 29.29610335 C 21.34032936 22.10962203 32.19268428 C 24.71089305 24.43292338 30.70817800 H 25.54553529 23.73972546 30.80521864 H 23.26118743 21.45911066 28.89037007 H 22.57477162 26.25211432 26.82995480 H 23.20618270 23.84422660 26.65232258 O 23.29609603 22.55185091 30.82489325 C 23.40625344 23.93119975 30.71619171 C 22.31032551 24.78541023 30.58908894 H 21.29810802 24.38727832 30.56897942 C 23.82869816 26.67565133 30.46248039 H 23.99240593 27.74832414 30.36767836 C 22.53429513 26.15794790 30.46779904 H 21.67795007 26.82381529 30.36379532 H 21.76734393 22.71097143 32.99442787 NAME = C11H6F12O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H6F12O4/c12-8(13,14)6(24,9(15,16)17)4-1-2-5(26-4)3-25-7(27-5,10(18,19)20)11(21,22)23/h1-2,4,24H,3H2/t4-,5+/m0/s1 # SMILES : OC(C(F)(F)F)(C(F)(F)F)[C@@H]1C=C[C@]2(O1)COC(O2)(C(F)(F)F)C(F)(F)F # Smarts: Unknown # Reference code: VICVUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.98046286 41.22123143 41.48726504 C 37.73238304 41.84726244 40.25121700 C 37.15854237 41.84073898 42.51862237 C 37.25258788 40.96306120 44.65840830 C 36.67403404 40.79433377 43.47081485 C 37.18031904 40.74865642 39.26764619 C 39.69446746 41.91103607 44.82044784 C 39.93569007 40.89897221 45.98771401 O 40.27560056 41.34999133 43.68407970 F 36.95331173 41.25149069 38.03985348 F 38.01603628 39.70071519 39.15559831 F 35.99888149 40.28638427 39.75374991 F 40.00409317 41.61489545 39.47195714 F 41.21909601 40.85825483 46.38619830 F 39.58939846 39.65053376 45.60924560 F 39.17673016 41.22337086 47.07087875 H 37.10917058 40.34882324 45.54169234 H 35.98097403 40.01240731 43.17394433 H 39.81884764 41.72189220 42.90355612 O 36.77936854 42.85707629 40.42941685 C 36.13635898 42.62802354 41.69192116 O 37.95574288 42.71431538 43.30874525 C 38.14597046 42.16948357 44.62476998 C 39.05039237 42.53098060 39.73896083 C 40.39345064 43.28511448 45.13864928 F 39.52162647 43.35627389 40.69670379 F 38.82949518 43.25650581 38.62776892 F 41.73147246 43.17523802 45.17438003 F 39.97830883 43.79289571 46.32975558 F 40.08835299 44.19428447 44.18363009 H 35.92116634 43.60076085 42.14390792 H 37.82690069 42.92666710 45.35779963 NAME = C20H14O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H14O4/c1-23-18(21)16-15-11-6-2-4-8-13(11)20(10-24-19(22)17(16)20)14-9-5-3-7-12(14)15/h2-9,15H,10H2,1H3/t15-,20+ # SMILES : COC(=O)C1=C2C(=O)OC[C@]32c2c([C@@H]1c1ccccc31)cccc2 # Smarts: Unknown # Reference code: VICWIN10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.71218542 29.23582632 33.98146337 H 39.61259762 28.02180214 35.84663622 C 40.19725790 28.91844886 36.05049150 C 40.32278171 29.37587877 37.36882394 C 41.07047657 30.51938162 37.62255652 C 41.32761974 31.19141836 38.97616916 C 40.77481692 32.61814508 38.81293669 C 40.97644001 30.41512558 40.24902208 H 39.30124610 32.73208867 40.39558330 H 39.83026281 28.83204573 38.17492314 H 40.18893809 30.88844349 40.84640199 H 40.67633404 29.38143496 40.03495558 C 39.79063081 33.24370185 39.56690353 C 39.42419651 34.55993572 39.25444491 C 40.03795669 35.23395182 38.20081058 C 41.02855298 34.60107974 37.43926189 C 41.38971009 33.29759655 37.75102993 H 38.65603382 35.05772596 39.84560584 H 39.75046879 36.25922917 37.96956571 C 41.56207931 30.75614462 35.25846896 H 42.04243769 31.29584935 34.44170277 C 42.43051881 32.45750300 37.01604432 C 41.68409381 31.20892053 36.56574230 C 42.83567221 31.35738636 39.09439282 C 43.43352293 31.99694802 38.07212852 C 43.27547333 30.87159158 40.42192908 C 44.85290981 32.39949743 37.91662959 C 47.09896394 31.83862756 38.35269242 O 42.16615535 30.36350251 41.06736422 O 44.35515193 30.90250495 40.95772525 O 45.70419971 31.47301997 38.38909318 H 42.91668850 32.99953792 36.20025531 H 47.41976990 32.03675908 37.32242731 H 47.27295511 32.73241670 38.96392299 H 47.63083619 30.97965522 38.76886142 O 45.18167491 33.45121853 37.39425087 H 41.51602120 35.12567726 36.61726868 NAME = C12H9BrClN3O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H9BrClN3O3/c1-7-15-12(17(19)20)11(13)16(7)6-10(18)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3 # SMILES : O=C(c1ccccc1Cl)Cn1c(C)nc(c1Br)N(=O)=O # Smarts: Unknown # Reference code: TIBTAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.28992746 43.18834719 38.20621648 N 25.96843590 43.03659848 37.63932903 O 25.03716998 43.59620680 38.23721416 O 25.85948544 42.36821901 36.61301988 C 27.64422363 43.88752417 39.34877404 C 29.40542505 42.93833205 38.38459316 C 30.81879761 42.55347113 38.13301616 H 30.84597508 41.93955178 37.22783293 H 31.45687208 43.43480543 37.97453953 H 31.24362926 41.96609159 38.96074888 Br 26.67976217 44.88894730 40.58508779 N 29.00744140 43.70742783 39.46729360 C 29.87079561 44.29648100 40.46194310 H 29.27499970 44.54949726 41.35148949 H 30.62135574 43.56368758 40.78764834 C 30.55083400 45.58872984 39.97636993 O 30.27939225 46.08662659 38.90465770 C 31.54754565 46.17900557 40.92931600 C 31.45349800 47.50554527 41.38522289 C 33.51354023 47.25470171 42.61971855 C 33.62427828 45.93569259 42.17903660 H 34.47369547 45.32319525 42.47759768 C 32.63800015 45.40327204 41.35288564 H 32.73276250 44.37615434 40.99862681 Cl 30.09894787 48.50195809 40.95724624 C 32.42684082 48.03679965 42.23198326 H 32.32300299 49.06206170 42.58233348 H 34.27351391 47.68151311 43.27335805 NAME = C11H16N2O5:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C11H16N2O5/c1-5-4-13(11(17)12-10(5)16)8-3-7(15)9(18-8)6(2)14/h4,6-9,14-15H,3H2,1-2H3,(H,12,16,17)/t6-,7-,8+,9+/m0/s1 # SMILES : C[C@@H]([C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)O # Smarts: Unknown # Reference code: VIGGEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.59121527 27.71926427 29.76576636 C 31.74035519 26.41278308 27.86385538 C 32.95156067 26.44895743 26.92567660 C 32.82087152 24.32094958 28.02902081 O 31.88095103 25.22170547 28.64178401 O 32.45961294 24.37259305 25.67369966 H 30.79128184 26.40394205 27.31231658 H 32.73435580 26.98664619 25.99463100 H 32.29483229 23.38201454 27.79165880 H 32.67225944 24.81010534 24.83472082 H 32.83525032 24.23185923 30.82196312 H 32.86176803 22.56080842 30.20732208 C 30.56437198 28.43038391 28.62687039 N 30.56053489 29.44820621 29.56595713 C 31.48018441 29.69874803 30.60238530 C 32.56927525 28.72913099 30.67147462 O 29.71269789 28.32519632 27.75417973 O 31.32486310 30.66216009 31.34647439 H 29.78941397 30.10654724 29.48420523 H 33.14333589 28.86160393 32.74035936 C 33.26143726 24.96818661 26.70317804 C 33.96424315 23.98395620 28.99072435 O 34.77594359 25.16612156 29.14489695 C 33.45992665 23.47342767 30.33493146 H 33.36526366 26.95107021 29.77562712 H 33.80351677 26.93389067 27.42006978 H 34.33215457 24.79782002 26.50845442 H 34.56111940 23.19482036 28.49359238 H 35.46780981 24.96777060 29.79398088 H 34.30208565 23.22700025 30.99756081 C 33.60279515 28.88952541 31.74232304 H 34.10708284 29.86263491 31.66103445 H 34.35804647 28.09660840 31.68124919 NAME = C6H7NO2S2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H7NO2S2/c1-4-3-11-6(10)7(4)9-5(2)8/h3H,1-2H3 # SMILES : CC(=O)On1c(C)csc1=S # Smarts: Unknown # Reference code: NUFCOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.71734064 25.32472915 38.61778698 H 23.44122706 25.46468589 37.39634556 H 23.12200521 25.97886187 39.09537530 C 23.73417020 29.51602898 35.33666947 H 23.51914835 30.42231539 34.76103091 H 23.47876498 28.64247055 34.72113878 O 24.93795591 27.30200788 36.69712967 O 24.34181070 28.28895384 38.69178923 C 25.16945486 29.50327278 35.72902667 H 23.08325339 29.50575461 36.22233738 C 24.37053712 27.31054633 38.00276725 H 26.00302060 31.38147042 34.99473371 S 27.65623374 29.96801678 36.19664521 S 27.84879071 27.29338251 37.65502910 N 25.69855277 28.42749417 36.43581915 C 27.02674905 28.44545692 36.80996829 C 26.12717408 30.43748311 35.51216638 NAME = C17H25NO2(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H25NO2/c1-13(2)15-8-9-17(20,16(19)10-15)12-18-11-14-6-4-3-5-7-14/h3-7,15-16,18-20H,1,8-12H2,2H3/t15-,16+,17-/m0/s1 # SMILES : CC(=C)[C@H]1CC[C@]([C@@H](C1)O)(O)CNCc1ccccc1 # Smarts: Unknown # Reference code: QAKRAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.46939323 55.66996075 41.55445453 H 33.44537724 55.63077283 41.95183109 H 34.39964849 55.83944619 40.47050414 C 34.66476163 58.17718379 41.92411700 C 33.30021302 58.49088833 42.47975678 H 32.96343177 59.48485048 42.16217274 H 33.29707845 58.46854135 43.58003784 H 32.55014231 57.75594264 42.15173071 H 34.91927323 60.05498831 40.95852093 C 38.24812196 49.40113816 46.86986706 H 38.33206514 48.96628665 47.86565031 C 37.16963826 49.07052737 46.04853586 H 36.40667380 48.37644675 46.40138631 O 33.99714857 53.92756140 43.83146406 H 34.07298092 53.80381614 44.79169870 O 36.35905002 54.28322019 41.06674652 H 36.90703658 53.56984863 41.47831509 N 37.35410128 52.54916696 42.96840919 H 37.99435586 53.14644441 43.49495134 C 35.33282577 54.02749102 43.29623726 C 35.12673581 54.30902547 41.78207311 C 35.26605243 56.81553511 42.21124499 H 36.27022445 56.80552048 41.75906821 C 35.43336855 56.53988000 43.71841922 H 36.03563237 57.33795731 44.17706802 H 34.45140756 56.55431180 44.21488453 C 36.09949127 55.18140289 43.96118781 H 37.12484470 55.21076402 43.55867894 H 36.18954546 54.97772602 45.04266438 C 35.33592834 59.07287593 41.18691739 H 36.32373068 58.84781610 40.78253589 C 36.00260713 52.65743524 43.53430117 H 35.97451522 52.43955264 44.62200932 H 35.37375022 51.89709745 43.04602847 C 37.89570065 51.17701918 42.93963674 H 38.87437256 51.22643831 42.44110498 H 37.23581062 50.57670371 42.29647063 C 38.03575782 50.51830312 44.29658583 C 37.06694914 49.62579003 44.77172205 H 36.22321228 49.36148131 44.13167768 H 39.88871043 51.52270179 44.77159926 C 39.11648239 50.83826011 45.13036542 C 39.22425776 50.28653050 46.40637781 H 40.07563986 50.54043522 47.03812509 NAME = C17H16O4(4):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16O4/c1-10(18)14-8-12(3-5-16(14)20)7-13-4-6-17(21)15(9-13)11(2)19/h3-6,8-9,20-21H,7H2,1-2H3 # SMILES : CC(=O)c1cc(ccc1O)Cc1ccc(c(c1)C(=O)C)O # Smarts: Unknown # Reference code: VILCOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.76850110 50.81534401 57.59181362 H 48.04320973 48.64398200 56.78525373 C 45.90655340 50.04179448 57.27166902 H 45.85302342 49.34269191 56.43623873 C 44.84830011 51.72311489 58.68823626 C 47.14181582 51.05124625 59.06013252 H 48.07048116 51.15483003 59.62439236 C 46.05107381 51.82485114 59.41148243 C 47.09106300 50.13725035 57.98527865 C 43.51663084 50.71907610 56.84067275 C 43.39171505 49.77276284 55.67006202 H 42.38333993 49.85966191 55.25542518 H 44.12693248 50.00955423 54.88835257 H 43.56791403 48.73330165 55.98023636 O 43.81194897 52.48535738 59.04951469 H 43.07450749 52.24414566 58.39496374 H 46.09534288 52.52631852 60.24350857 O 54.07984496 51.41798621 58.09567481 C 51.84069769 50.81534398 57.65876336 C 48.30459939 49.30635923 57.62528851 H 48.56598905 48.64398200 58.46532329 C 50.70264539 50.04179446 57.97890798 H 50.75617538 49.34269188 58.81433826 C 51.76089868 51.72311487 56.56234073 C 49.46738294 51.05124628 56.19044453 H 48.53871759 51.15483010 55.62618472 C 50.55812496 51.82485115 55.83909460 C 49.51813578 50.13725035 57.26529837 C 53.09256794 50.71907610 58.40990424 C 53.21748376 49.77276285 59.58051498 H 54.22585885 49.85966200 59.99515186 H 52.48226628 50.00955418 60.36222441 H 53.04128487 48.73330165 59.27034064 O 52.79724983 52.48535733 56.20106228 H 53.53469130 52.24414561 56.85561323 H 50.51385587 52.52631855 55.00706847 NAME = C9H8O3:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H8O3/c1-9(11)7-5-3-2-4-6(7)8(10)12-9/h2-5,11H,1H3/t9-/m0/s1 # SMILES : O=C1O[C@](c2c1cccc2)(C)O # Smarts: Unknown # Reference code: TICHOC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.46782621 37.36782065 31.14668699 C 30.54385057 37.25005231 33.01016157 H 30.00332160 36.37573300 33.37152175 C 31.08860889 37.61319893 36.26766728 H 30.66437223 38.62369564 36.28972837 H 30.27666682 36.88706065 36.14011964 C 30.95482186 38.92395478 31.28247808 H 30.70311366 39.33576214 30.30556637 O 33.15080191 38.46377878 35.35630411 C 32.09076066 37.47533880 35.12724245 O 32.65385826 36.18940212 35.05528534 H 32.98561413 35.95804416 35.93935298 C 31.55275192 37.84030729 33.76146200 H 31.58778011 37.42868277 37.22896768 H 32.53429264 40.36739342 31.68448904 C 33.27401034 39.32892748 34.28399991 O 34.08924365 40.21767088 34.25941492 C 31.97147319 39.50520530 32.04060788 C 32.25222339 38.94121839 33.28290914 NAME = C15H17ClO2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H17ClO2/c1-3-10-12-7-8-6-9(18-2)4-5-11(8)13(10)15(17)14(12)16/h4-6,10,12-14H,3,7H2,1-2H3/t10-,12-,13-,14-/m1/s1 # SMILES : CC[C@@H]1[C@H]2Cc3c([C@@H]1C(=O)[C@@H]2Cl)ccc(c3)OC # Smarts: Unknown # Reference code: VIPBAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.89565185 33.07908436 32.28873238 C 29.98096401 32.89564031 34.44569277 C 30.28352435 31.53302469 34.42530842 H 30.50315628 31.04945281 33.47266344 C 30.30825785 30.77456841 35.59447881 H 30.53687773 29.71280189 35.53976003 C 30.03876044 31.40070904 36.81934542 C 29.75213246 32.77038723 36.85028505 C 29.72527004 33.52608774 35.68101390 C 29.41854355 35.00825072 35.74093597 H 30.04827646 35.48416628 36.50605353 H 28.37572576 35.15065920 36.06778666 C 31.32745343 34.46211292 33.18945852 C 28.95135568 34.86013738 33.27720117 H 27.99122667 34.46244749 33.64385931 C 27.87228232 34.79695349 30.95446118 H 27.68361315 35.37493872 30.04040723 H 26.89799183 34.51210531 31.37672319 H 28.38581241 33.87279753 30.65564380 O 30.03520846 30.76856172 38.03107668 H 29.55960808 33.23648046 37.81743078 C 30.35390134 29.38100590 38.05759692 H 30.30581298 29.08526023 39.11020623 H 31.36849906 29.19130624 37.67271101 H 29.62752775 28.78675990 37.48029939 C 29.60361413 35.72188271 34.39636185 H 29.16153057 36.72600443 34.45194082 C 31.06826229 35.80314720 33.92099176 H 31.17757719 36.60130414 33.17399310 C 28.69326925 35.60615102 31.96020155 H 28.16384479 36.54421089 32.19276341 H 29.64481796 35.90635120 31.49160241 O 32.38030153 34.09448232 32.72557348 Cl 32.30425867 36.17030876 35.16510279 NAME = C17H13BrN2O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H13BrN2O3/c1-20-13-5-3-2-4-12(13)15(21)14(17(20)23)16(22)19-11-8-6-10(18)7-9-11/h2-9,21H,1H3,(H,19,22) # SMILES : Brc1ccc(cc1)NC(=O)c1c(O)c2ccccc2n(c1=O)C # Smarts: Unknown # Reference code: VIQFUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.03954294 15.60141378 23.25843357 O 11.20888401 14.87568487 22.79695549 C 11.63822065 15.90065104 24.89982769 C 10.33908014 16.42207017 24.91101708 C 9.89028964 17.22894521 26.01711974 C 8.58989904 17.76304373 26.04758276 H 7.93006154 17.54860684 25.20906665 C 10.78532615 17.48085810 27.08603878 C 8.16742879 18.53773482 27.11471517 H 7.15932882 18.94870580 27.13260555 C 9.05282247 18.78701019 28.17230521 H 8.73255327 19.39523874 29.01811476 C 10.34163959 18.27067542 28.16551965 Br 16.42412871 11.13037725 19.81128935 H 13.65155057 12.20385134 19.78859666 N 12.06845040 16.95446200 27.05617810 N 13.29190943 14.58713607 23.73740592 H 13.80937870 14.86943796 24.59484535 O 13.71808301 15.73110092 26.05135713 C 12.54588185 16.16561049 25.99933736 C 12.98660717 17.21720573 28.16139436 H 12.58165978 16.82279722 29.10266485 H 13.16727840 18.29512854 28.26632510 H 13.92624869 16.71201646 27.92974554 C 12.03237272 15.08321902 23.73514377 C 13.94668494 13.79209151 22.78997559 C 15.27589710 13.43574322 23.08087765 H 15.73327900 13.78283922 24.00821760 C 16.01381028 12.64896973 22.20463453 H 17.04141908 12.38019320 22.44105622 C 15.42088249 12.20975709 21.02098158 C 14.10592407 12.55137904 20.71454999 C 13.36511101 13.34064708 21.59312317 H 12.34044875 13.60814247 21.35633773 H 11.00360963 18.48231680 29.00053139 NAME = C15H12ClN3O4S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H12ClN3O4S/c1-10-2-5-12(6-3-10)24(22,23)9-13-15(19(20)21)18-8-11(16)4-7-14(18)17-13/h2-8H,9H2,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)Cc1nc2n(c1N(=O)=O)cc(cc2)Cl # Smarts: Unknown # Reference code: VITMOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.20957334 37.55604499 23.41838814 H 28.67795958 36.80478306 22.83919419 C 28.60677910 38.25908393 24.43909654 H 27.56605397 38.08525504 24.70344385 C 29.35629967 39.21897942 25.15661516 O 34.19043147 34.79083395 21.87218196 H 36.14043999 34.72860101 20.25928372 S 34.66753015 36.08873345 22.31999799 N 31.32710660 37.23432357 22.16317898 C 36.30750505 36.34982592 21.66585890 C 37.09885321 37.37736699 22.18711188 C 38.37291735 37.57522749 21.66559416 H 38.99522093 38.37541272 22.06884084 C 38.87267990 36.76292918 20.63417681 C 38.05504730 35.74118783 20.13329178 H 38.42712763 35.09859712 19.33423746 C 36.77336655 35.52891741 20.63969990 C 33.67362298 37.38653064 21.42746214 H 34.36681398 38.20701366 21.22376488 H 33.32475320 36.90610918 20.50824874 C 32.53572784 37.81744850 22.26631296 C 40.26242890 36.97623996 20.09936586 H 40.46667660 38.04162198 19.92835582 H 40.41883954 36.44051421 19.15551776 H 41.01530921 36.61505217 20.81592294 O 34.66946180 36.43096198 23.73333548 O 34.63638290 39.62368761 23.10605273 O 33.34560963 40.37652933 24.71640025 N 31.25866671 38.76645189 23.84434003 N 33.56635302 39.64141123 23.73506148 H 36.71622285 38.00808989 22.98860271 C 30.55445939 37.80026936 23.10555818 C 30.67625027 39.47317597 24.86449846 H 31.30161851 40.18925152 25.38383449 C 32.53604512 38.78185469 23.29589672 NAME = C16H11F3O:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-5-12(11-14)9-10-15(20)13-6-2-1-3-7-13/h1-11H/b10-9+ # SMILES : O=C(c1ccccc1)/C=C/c1cccc(c1)C(F)(F)F # Smarts: Unknown # Reference code: VIVJIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.60750125 25.28877449 26.49534922 C 30.91145082 25.51460780 25.15738526 H 29.57922931 25.14982085 26.82697583 H 30.11348752 25.54382790 24.41547182 O 30.05193088 25.15080137 29.23300435 H 30.93442327 24.67278907 31.44539664 C 31.62601915 25.23426845 27.46096858 C 32.23958116 25.70718210 24.76382138 C 33.25941520 25.66981840 25.71575638 C 32.95632249 25.42693098 27.05515778 H 32.47850993 25.88889642 23.71588820 H 34.29428682 25.83154229 25.41456751 H 33.76480935 25.41585596 27.78494758 C 32.26666086 24.57637550 29.85483793 C 31.96501631 24.43671608 31.16275915 C 32.84405149 24.00728783 32.24244230 C 32.31905146 23.95187864 33.54645030 C 33.11153033 23.55293542 34.62088649 C 34.44730096 23.19610253 34.41705781 C 34.97964113 23.24539569 33.12723221 C 34.19229914 23.64449176 32.05378472 C 32.52063460 23.45790249 36.00566106 F 33.41072558 23.82911932 36.96468035 F 31.42057676 24.23803761 36.15454649 F 32.14154193 22.18006545 36.29946092 H 33.26593166 24.35744407 29.48052935 H 31.27943401 24.23096108 33.71380119 H 35.06547952 22.88789105 35.25865840 H 36.02098696 22.97014187 32.96368310 H 34.62878280 23.67528884 31.05600641 NAME = C14H11ClN2O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H11ClN2O2/c1-2-19-13(18)12-11(14(12,7-16)8-17)9-3-5-10(15)6-4-9/h3-6,11-12H,2H2,1H3/t11-,12+/m1/s1 # SMILES : CCOC(=O)[C@@H]1[C@H](C1(C#N)C#N)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: VIXQEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.72072908 25.96974793 31.60449151 H 33.13176074 25.33658542 30.94007220 C 33.27270307 27.25571059 31.89085135 H 32.34613293 27.63089706 31.46093685 Cl 33.48026083 29.67239327 33.10765204 C 36.16152231 21.83346549 32.68353019 C 37.02049930 19.90875274 33.77880204 H 37.04322198 19.37679661 32.81824688 H 36.04928704 19.70820298 34.25176609 C 38.18435980 19.54337107 34.67130701 H 38.14906120 18.46927634 34.89586182 H 38.14641356 20.09168638 35.62103761 H 39.14269591 19.75807576 34.18217367 O 35.26087727 21.19573153 32.18022510 O 37.10700401 21.34124968 33.50640910 C 36.59552172 22.86884458 29.92018598 N 38.38244236 25.72142400 30.80496671 N 36.54983459 22.13122762 29.02266901 C 35.21674790 27.59705244 33.30118457 H 35.79685546 28.23889793 33.96103077 C 35.65114040 26.30745926 33.00708059 H 36.58388921 25.96379302 33.45295944 C 34.91235461 25.47522776 32.15489604 C 35.32311459 24.09637329 31.79268191 H 34.52214495 23.46294528 31.40639314 C 36.38846571 23.30339447 32.46873990 H 37.02782629 23.78784307 33.20423306 C 36.64784929 23.79541054 31.02020545 C 37.61420304 24.85192390 30.88151565 NAME = C20H14O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C20H14O2/c21-20-19-11-4-2-7-16(19)13-17(22-20)12-15-9-5-8-14-6-1-3-10-18(14)15/h1-11,13H,12H2 # SMILES : O=c1oc(Cc2cccc3c2cccc3)cc2c1cccc2 # Smarts: Unknown # Reference code: VIYPID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.03314427 32.61484144 26.47239539 C 21.75588567 31.27582501 26.50542367 C 22.60825494 30.38265068 27.05879338 C 20.43693440 30.95981444 25.87847531 H 20.37097711 31.52665347 24.93613553 H 20.43382390 29.89363241 25.60386172 C 19.21809263 31.26769921 26.73550045 C 17.91090693 31.14799058 26.16358809 C 17.68982582 30.76008896 24.81514691 H 18.53883066 30.54225903 24.16876643 C 16.41454974 30.65214365 24.30003374 H 16.27371287 30.35358956 23.26121035 C 15.29007774 30.92726657 25.10841490 H 14.28692308 30.84060464 24.69137107 C 15.46613281 31.30508278 26.42149383 H 14.60378684 31.52032624 27.05441820 C 16.76319629 31.42423966 26.98343932 C 16.94804196 31.80902667 28.33596714 H 16.07026854 32.01961345 28.94836742 C 18.21403614 31.91361424 28.86183022 H 18.35641508 32.21045156 29.90073526 C 19.34410336 31.64050294 28.05936349 H 20.33544375 31.72945923 28.50317572 H 24.54956001 28.87728119 28.26087013 C 23.20826467 33.16396036 27.01778037 C 24.13946691 32.20998344 27.62772754 C 23.84174455 30.82547370 27.64523658 O 23.34681108 34.36254575 26.93348203 C 24.76758013 29.94550957 28.24037855 C 25.94302105 30.43130273 28.79473269 H 26.65014598 29.73877762 29.25171070 C 26.23044427 31.80582119 28.77229135 H 27.15657810 32.17648131 29.20987372 C 25.33192567 32.68904849 28.19109073 H 25.52640302 33.76013696 28.15747093 NAME = C9H12N6O5:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C9H12N6O5/c16-9-11-6(7(14(17)18)15(19)20)10-8(12-9)13-4-2-1-3-5-13/h1-5H2,(H2,10,11,12,16) # SMILES : O=N(=O)C(=c1nc([nH]c(=O)[nH]1)N1CCCCC1)N(=O)=O # Smarts: Unknown # Reference code: VOCHUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 130, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.05568866 17.47869700 22.19651448 C 12.59721009 17.93213506 20.80471292 H 13.58282505 14.98430148 22.58434714 H 13.86176112 16.74046169 22.12449626 H 9.81066364 17.57826460 21.30780267 H 13.47313800 18.33199779 22.75577110 H 12.26670051 17.04922334 20.23497163 O 9.57942863 11.37019458 24.78900420 O 13.43822776 12.56764443 23.02502029 N 11.32771167 13.05114490 23.81136346 N 8.75286926 12.31091645 24.97204103 N 10.54388293 15.29673289 23.77140982 N 12.68294444 14.73150722 22.97556946 N 8.11883185 14.65799097 24.85463541 O 7.62476877 12.14051020 25.45023581 C 10.35120258 13.99399902 24.06012975 O 7.34818978 14.90557339 23.93101088 C 12.54874077 13.36109858 23.25919977 O 8.13776264 15.20888025 25.95153535 C 11.69794942 15.66112488 23.24139789 C 9.13579485 13.60779551 24.61406559 C 10.84740243 17.95037651 23.15559079 H 11.07411127 12.08290536 24.06920924 H 10.06481673 17.48643705 23.76035300 C 10.31984433 18.42234825 21.79865490 C 11.45467533 18.94974259 20.91238913 H 9.56004495 19.19929613 21.96176913 H 13.45472632 18.36053707 20.26637031 H 11.84619388 19.88822255 21.33997955 H 11.07649818 19.19920610 19.91157763 H 11.27498011 18.79380513 23.72155991 NAME = C17H13Cl2NO4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H13Cl2NO4/c18-17(19)10-16(17,13-4-2-1-3-5-13)11-24-15(21)12-6-8-14(9-7-12)20(22)23/h1-9H,10-11H2/t16-/m0/s1 # SMILES : O=C(c1ccc(cc1)N(=O)=O)OC[C@@]1(CC1(Cl)Cl)c1ccccc1 # Smarts: Unknown # Reference code: VOFCEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 48.19067393 57.83876696 47.89444834 N 48.31833949 56.89459507 47.11337508 C 49.63572076 54.89644562 46.46660389 C 49.46135316 55.97298460 47.33426710 H 48.93574266 54.74954147 45.64772615 H 50.14734731 57.07347927 49.04619551 Cl 53.59595382 51.95499818 53.34621241 Cl 52.82255093 50.55858581 50.89981612 O 53.39333743 53.54002769 49.07876968 O 53.01499607 52.42926361 47.12988948 C 54.02734148 51.59895629 51.67296489 C 54.75724869 52.65142199 50.84943785 C 55.47512422 51.39993314 51.35491495 C 54.51582610 52.67442926 49.35386452 C 55.07439758 53.99339676 51.44673817 C 54.04792027 54.88394855 51.78998285 C 54.34891098 56.15262759 52.28235111 C 52.72478951 53.30392840 47.92202563 C 51.58753065 54.25775490 47.74903100 C 50.70945474 54.03976141 46.67855600 C 50.32384821 56.21641940 48.40086775 C 51.39161631 55.34949705 48.60759258 H 55.72921991 50.62756119 50.62993811 H 54.30786139 51.67796412 48.94859649 H 55.40284118 53.08393094 48.84684449 H 53.00995872 54.57179631 51.68185323 H 53.54123461 56.83176937 52.55545059 H 50.88573774 53.18956858 46.02173032 H 52.08278562 55.52042405 49.42981342 C 55.67876334 56.55124420 52.43231020 C 56.70644280 55.67197295 52.09015643 C 56.40432968 54.40011727 51.60190294 H 56.17680260 51.51321656 52.17932946 H 55.91275206 57.54302077 52.81853513 H 57.74715548 55.97442230 52.20543779 H 57.21166017 53.71580960 51.33692381 NAME = C16H12O3S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12O3S/c17-20(18,19-15-8-2-1-3-9-15)16-11-10-13-6-4-5-7-14(13)12-16/h1-12H # SMILES : [O]S(c1ccc2c(c1)cccc2)(Oc1ccccc1)[O] # Smarts: Unknown # Reference code: VOJBOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.91513244 23.98885592 37.94756467 O 33.74097512 24.47191907 36.74972231 O 35.12220306 22.41432944 36.28286997 C 36.02647030 25.26548389 38.52004783 H 34.08906585 25.19054287 39.45119622 C 35.98622158 24.75586535 35.40969809 C 36.44832867 26.85030577 34.29359118 C 36.13462454 28.20279967 34.00250304 H 35.24206313 28.64281694 34.44857801 C 36.94416274 28.94715135 33.17226094 H 36.69567089 29.98558174 32.95467984 C 36.34045997 27.74914100 39.71579526 H 36.46280843 28.72383842 40.18714158 C 35.16422590 27.02169011 39.91088970 H 34.36806046 27.42690957 40.53491948 C 34.99870306 25.77144875 39.31404174 C 35.63885973 26.06402589 35.14975444 H 34.74676147 26.49147247 35.60567682 C 37.93586786 24.90933636 34.00973508 H 38.82437505 24.46401504 33.56046030 C 37.14021168 24.16074894 34.84487949 H 37.37413230 23.12238154 35.07241805 C 38.10006710 28.36917610 32.59744435 H 38.73101729 28.96823605 31.94105257 C 38.43140537 27.05700399 32.86139392 H 39.32279986 26.61259683 32.41676634 C 37.62256508 26.26320892 33.71298532 C 37.20841063 25.97697344 38.31595685 H 37.98891094 25.54818320 37.68919199 C 37.36157294 27.22436379 38.92098854 H 38.28226512 27.78689780 38.76828362 NAME = C5H4Cl2N2O:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3 # SMILES : Cn1ncc(c(c1=O)Cl)Cl # Smarts: Unknown # Reference code: DUJBOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.06280000 35.34317863 26.37865112 Cl 26.06280000 34.22630056 31.14929528 Cl 26.06280000 33.07953539 28.11518726 O 26.06280000 37.22320763 31.12256399 N 26.06280000 37.45105903 28.83694778 N 26.06280000 36.98979164 27.58494401 C 26.06280000 36.67997702 30.02433468 C 26.06280000 35.23763441 29.77630794 C 26.06280000 34.76354716 28.48717354 C 26.06280000 35.69058059 27.40978089 C 26.06280000 38.90330576 28.99335404 H 26.06280000 39.33497529 27.99047886 H 26.94991289 39.21860292 29.55595062 NAME = C20H14Br4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H14Br4/c21-19(22)17-10-3-1-8-15(17)13-6-5-7-14(12-13)16-9-2-4-11-18(16)20(23)24/h1-12,19-20H # SMILES : BrC(c1ccccc1c1cccc(c1)c1ccccc1C(Br)Br)Br # Smarts: Unknown # Reference code: VOPQAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.93473777 51.42955533 43.71894029 Br 26.38955481 47.24160781 51.45036249 Br 27.64615117 44.29106311 51.97582792 Br 26.32672902 50.92675924 49.56052885 C 29.67480068 47.17532640 49.09181321 C 29.15682589 48.30801736 48.45267102 H 29.05801583 49.23417839 49.02007193 C 28.76312076 48.26840943 47.10647080 C 28.92275999 47.06983360 46.39459143 H 28.60899874 47.02158453 45.35187976 C 29.45476301 45.94210942 47.01759420 H 29.57154125 45.01639309 46.45438055 C 29.82616658 45.98817013 48.36082513 H 30.23529796 45.10436265 48.85098322 C 30.04012603 47.24791992 50.53375710 C 31.21121033 47.91409611 50.92049172 H 31.84806994 48.34372525 50.14715631 C 29.57419608 46.81093055 52.87932528 C 29.21118027 46.69079584 51.53138597 C 27.92967335 46.03950221 51.12618851 H 27.87716111 45.83812410 50.05793090 C 28.21025888 49.46962282 46.42896760 C 28.86037962 49.94828167 45.27826695 H 29.75388763 49.42910080 44.93117446 C 28.40431664 51.07420197 44.60212322 C 26.60667526 51.28355779 46.19086721 C 27.05631457 50.14891930 46.88195773 C 26.29556217 49.64007621 48.06255145 H 26.70500130 48.72401185 48.48494660 C 30.74251314 47.46815822 53.24566717 H 28.92501217 46.38147273 53.64204478 C 27.27163067 51.74936300 45.06475056 H 26.90646472 52.63444281 44.54492524 H 25.71243098 51.79527855 46.54642046 C 31.56542393 48.02304469 52.26255102 H 32.48312021 48.54009463 52.54194433 H 31.01121723 47.55064292 54.29828242 NAME = C7H12N4O10:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C7H12N4O10/c1-6(8(12)13,9(14)15)3-20-5-21-4-7(2,10(16)17)11(18)19/h3-5H2,1-2H3 # SMILES : CC(N(=O)=O)(N(=O)=O)COCOCC(N(=O)=O)(N(=O)=O)C # Smarts: Unknown # Reference code: VOQQAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.67801503 49.45488997 40.84265722 H 28.03098843 49.69926281 39.19829223 O 29.48825870 51.99531956 37.58944563 O 31.24622731 49.59101085 40.37248432 O 28.30086022 53.00390301 39.12711256 O 29.37882613 51.76180878 42.07457771 O 30.88214317 52.74395412 40.82465276 N 29.07737481 52.14636002 38.73338179 N 29.96515690 51.95770894 41.02320031 C 30.78428317 50.38480135 39.27813754 H 30.52094995 49.75454974 38.41338688 H 31.53646073 51.12198657 38.96583456 C 29.53593765 51.10082920 39.78230171 C 28.36351488 50.20774508 40.11262536 H 27.53552059 50.78945278 40.52844991 C 32.39049966 48.82331607 40.07345985 H 32.54866622 48.20012760 40.96841234 H 36.10285198 49.45492039 39.30428401 H 36.74981815 49.69918378 40.94868867 O 33.53469234 49.59112062 39.77442264 O 35.29265372 51.99536771 42.55751575 O 36.48021217 53.00385770 41.01991185 O 35.40222752 51.76185989 38.07238328 O 33.89899606 52.74416383 39.32228776 N 35.70361064 52.14637382 41.41360150 N 34.81589250 51.95781069 39.12374742 C 33.99659911 50.38493961 40.86876480 H 34.25985152 49.75471317 41.73355821 H 33.24443457 51.12217133 41.18099234 C 35.24501078 51.10088999 40.36465230 C 36.41737903 50.20772455 40.03435635 H 37.24544057 50.78937902 39.61859196 NAME = C16H14ClNOS:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H14ClNOS/c1-11-2-8-14(9-3-11)18-15(19)10-20-16(18)12-4-6-13(17)7-5-12/h2-9,16H,10H2,1H3/t16-/m1/s1 # SMILES : Cc1ccc(cc1)N1C(=O)CS[C@@H]1c1ccc(cc1)Cl # Smarts: Unknown # Reference code: VOQZAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.79882969 24.35537662 33.49352767 H 43.61752358 24.95900597 34.68336986 S 45.86321322 25.59595739 35.32240782 C 46.50248686 26.94695910 34.23506600 H 47.31194884 26.52944115 33.61352369 C 44.31561531 26.43715799 33.28412149 C 47.05698791 28.06961763 35.07322239 C 46.21420111 28.91501242 35.80482727 H 45.13567414 28.76255512 35.76999215 C 46.73824851 29.95020960 36.57062094 C 48.12293038 30.13380453 36.61556608 C 48.43730871 28.27362689 35.12951472 C 45.43715802 28.52198145 32.61214270 C 44.32842893 29.37010650 32.51367588 H 43.40246628 29.10895323 33.02003897 C 44.41409123 30.53950817 31.76509266 H 43.53990442 31.18933781 31.69986188 C 45.59686610 30.90700943 31.10779353 C 46.69793989 30.05157481 31.22519062 H 47.63541484 30.30996584 30.73069223 C 46.62395524 28.87001717 31.96037548 H 47.49822305 28.22392956 32.02500596 C 45.66992828 32.16913318 30.29086099 H 45.16135169 33.00311197 30.79277172 H 45.18316430 32.03519834 29.31292051 H 46.70870498 32.46780350 30.10360837 N 45.36433083 27.33492387 33.39904582 O 43.34053709 26.57582294 32.56421751 H 46.08428929 30.61399055 37.13285540 C 48.98118528 29.29927104 35.90264364 H 50.05710774 29.45615547 35.94687805 H 49.10230644 27.62429132 34.55772062 Cl 48.78339384 31.42798429 37.57418697 NAME = C3H4N2O2:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C3H4N2O2/c6-2-1-3(7)5-4-2/h1H2,(H,4,6)(H,5,7) # SMILES : O=C1NNC(=O)C1 # Smarts: Unknown # Reference code: DUNVEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.90948151 15.33292042 12.73609827 C 12.40556539 14.30073907 13.73780563 O 12.99761351 13.25891685 13.53862772 H 11.10306518 14.94295731 12.10175625 H 12.75936554 14.59220768 15.74459860 N 11.69625269 16.15950435 14.91498862 C 11.39760864 16.48474499 13.58818913 O 10.80925376 17.49118683 13.24689110 H 12.72737060 15.63912434 12.07117550 H 11.01113774 16.45400841 15.60971027 NAME = C22H16FN3O2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H16FN3O2S/c1-14-7-9-15(10-8-14)20(27)24-22-26-25-21(29-22)16-11-12-18(23)19(13-16)28-17-5-3-2-4-6-17/h2-13H,1H3,(H,24,26,27) # SMILES : Cc1ccc(cc1)C(=O)Nc1nnc(s1)c1ccc(c(c1)Oc1ccccc1)F # Smarts: Unknown # Reference code: QEWFOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.35052408 33.24723386 25.94529842 F 40.99029358 33.27206829 30.30719201 C 43.10584662 34.15528649 27.87770068 H 43.62848676 33.35970170 28.40678250 C 43.08173356 34.32101068 30.71330956 C 42.18752925 33.25993812 30.92830786 C 42.51471938 32.20704356 31.77067977 H 41.79703811 31.40106239 31.91437847 C 43.74610280 32.20928709 32.42174869 H 43.99459838 31.38017013 33.08407418 C 44.65444324 33.26271805 32.23289328 C 44.30609011 34.31539176 31.36779445 C 42.29271167 35.12357708 25.80669768 H 42.17514544 35.07327132 24.72506390 C 41.78908989 36.21436402 26.52093305 H 41.27497648 37.02048655 25.99761809 O 42.72565100 35.40871805 29.94684869 C 41.93284461 36.28195306 27.90434344 H 41.54337121 37.12166907 28.47807252 C 42.58932922 35.24812905 28.57576631 H 44.99791780 35.14021423 31.20795162 S 46.48171270 32.06685031 34.04644186 O 48.10191091 30.78216621 35.87387309 N 49.00705801 32.66292024 34.97513763 H 49.76244160 33.34194290 34.97325658 N 47.97290544 34.08820867 33.43644448 N 46.83710617 34.25069598 32.71696754 C 45.95228802 33.29562776 32.90471493 C 47.93882806 32.99795421 34.17365892 C 49.05888834 31.55178464 35.79942249 C 50.31719930 31.37212630 36.57549606 C 50.27389581 30.51704245 37.68651969 H 49.33061910 30.02922970 37.92821189 C 51.41043391 30.30100144 38.45515849 H 51.35478286 29.63700953 39.31914749 C 52.63082077 30.91841524 38.13805413 C 52.67200712 31.75540485 37.01500904 C 51.53479847 31.98382807 36.24425175 H 51.62798870 32.61521037 35.35921641 H 53.61312311 32.22895216 36.73265439 C 53.85140206 30.69692551 38.98783138 H 53.80054281 31.30028811 39.90693167 H 53.94038342 29.64708066 39.29662333 H 54.76951257 30.97901569 38.45853458 NAME = C16H13N3O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H13N3O/c20-16(18-12-6-2-1-3-7-12)19-15-10-4-9-14-13(15)8-5-11-17-14/h1-11H,(H2,18,19,20) # SMILES : O=C(Nc1cccc2c1cccn2)Nc1ccccc1 # Smarts: Unknown # Reference code: VUKHUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.84506770 26.66890134 20.92341961 C 20.51093755 27.67947436 21.83962738 H 21.18077359 27.42685203 21.01510871 C 18.32078241 27.60347309 22.81638858 H 17.27949284 27.27033797 22.78511092 C 22.29482579 28.92260470 23.12087644 C 21.61098748 30.03087876 25.16919873 H 21.89074254 30.65287322 26.01944556 C 20.31979244 29.56878473 25.05088798 H 19.54744859 29.79762898 25.78284731 C 19.96281879 28.76702849 23.94096546 C 20.95062253 28.44647093 22.94500244 N 18.67076359 28.33269633 23.85863679 H 26.29641653 26.90977257 19.11239058 H 24.73126922 27.57140025 20.54469222 H 22.93479670 27.82904922 21.51582017 C 27.33034574 29.63562528 20.88881245 H 26.98893587 30.31172493 21.66571830 C 28.59252950 29.77993828 20.31265105 H 29.23392121 30.59149210 20.65668719 C 29.04201338 28.91333839 19.31613281 H 30.03071939 29.03975069 18.87705246 C 28.20572160 27.87986051 18.88909667 H 28.53491645 27.19021638 18.11202574 C 26.94402073 27.72123858 19.45256124 C 26.49245506 28.59523939 20.45686407 C 24.53422452 29.04261581 21.97863043 N 25.20224934 28.36471378 20.96507404 N 23.24629971 28.53862758 22.16646426 O 25.01232444 29.96536076 22.62291167 C 22.60301928 29.71163734 24.21996133 H 23.61559371 30.08302662 24.33840172 NAME = C10H13Br2NO4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H13Br2NO4/c1-16-10(17-2)6(11)3-9(15,4-7(10)12)5-8(13)14/h3-4,15H,5H2,1-2H3,(H2,13,14) # SMILES : COC1(OC)C(=C[C@](C=C1Br)(O)CC(=O)N)Br # Smarts: Unknown # Reference code: VUKTEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.19474496 23.30498474 19.36107162 C 12.69778244 24.55863735 19.20769678 H 12.57185895 22.56912517 19.67408475 H 14.16535211 23.08536923 19.18489022 O 12.21210618 27.45727422 19.41660906 C 13.54341929 26.94945019 19.51909116 C 13.67103981 25.61701339 18.71135275 H 11.62299758 26.66637428 19.47423619 H 14.19754292 28.24597195 17.86071162 H 13.22484053 26.02371651 21.51170059 H 13.41636168 25.83344243 17.66240056 H 14.71141360 25.26717799 18.74404663 Br 16.64231442 29.71572001 18.57352268 O 17.26472211 27.69553792 20.98900201 O 16.05600270 29.38665415 21.67655310 C 14.45554869 27.95913892 18.88054340 C 15.51637759 28.48222666 19.49360659 C 15.94348563 28.19675708 20.93206041 C 14.95153974 27.22896251 21.57182207 C 13.89647338 26.68740776 20.96535318 C 17.48283777 26.46522473 20.30733718 C 14.85176934 30.14584289 21.81053112 H 16.87449461 25.64782612 20.72946880 H 17.27888806 26.55062046 19.22699859 H 18.54240142 26.23290893 20.45267567 H 15.12546891 31.01559203 22.41520908 H 14.47010228 30.48598481 20.83548719 H 14.06301926 29.57730147 22.32685324 Br 15.32381805 26.82368975 23.40072544 NAME = C11H17ClO2(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H17ClO2/c1-7(2)8-5-9(13)11(4,14)10(3,12)6-8/h8,14H,1,5-6H2,2-4H3/t8-,10+,11+/m1/s1 # SMILES : CC(=C)[C@@H]1CC(=O)[C@]([C@@](C1)(C)Cl)(C)O # Smarts: Unknown # Reference code: VUMQOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.37135306 26.21039536 21.35388998 H 11.04750866 27.02132855 18.27260648 H 13.61345634 26.50591176 18.57052246 C 13.28807038 26.51767136 15.82528237 H 13.26484992 26.16990496 14.79235111 H 13.78668686 25.86793185 16.54325562 Cl 11.58647220 30.45926085 19.54510340 C 13.67013265 28.11141799 19.93927927 C 11.19682921 28.66154289 19.63560350 C 12.25524093 28.01676963 20.58693132 C 11.31779308 28.08715598 18.21842630 H 10.56636359 28.58007542 17.58782580 C 13.77188933 27.59546239 18.51999631 C 12.71854245 28.22164208 17.59210117 H 12.93705064 29.30124751 17.52722152 C 12.73284773 27.68639970 16.17029243 C 9.77108163 28.52828769 20.15736229 H 9.06521548 28.94542583 19.42901877 H 9.63357553 29.05731155 21.10639364 H 9.53706670 27.46635488 20.30804786 C 12.07795322 28.57319099 15.14394095 H 12.11412447 28.12484506 14.14425968 H 12.57790055 29.55318844 15.10149839 H 11.02333634 28.77322299 15.38641438 C 12.25450345 28.56002283 22.00702446 H 11.29960329 28.34361646 22.49993935 H 12.42894117 29.64081924 22.02191139 H 13.06889919 28.09589829 22.57864428 O 14.63471235 28.49793179 20.57236172 H 14.79127780 27.77665916 18.15979368 NAME = C23H32O3S:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C23H32O3S/c1-16-13-14-17(15-25-8)20(21(16)27(24)23(5,6)7)26-19-12-10-9-11-18(19)22(2,3)4/h9-14H,15H2,1-8H3/t27-/m1/s1 # SMILES : COCc1ccc(c(c1Oc1ccccc1C(C)(C)C)[S@@](=O)C(C)(C)C)C # Smarts: Unknown # Reference code: COBROB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.50012367 26.98372701 35.75443861 H 28.53301867 26.71904155 36.04647716 H 26.86956458 26.09008347 35.81924685 C 29.90500534 32.03859484 34.92809589 C 29.75371638 32.33586911 33.56635689 H 30.63512005 32.33822422 32.92955168 C 28.52124623 32.63371592 32.98340545 H 28.46540928 32.85469112 31.91809541 C 27.37750451 32.65735274 33.77390589 H 26.40625334 32.90580680 33.34709670 C 27.47837002 32.36295689 35.13116199 C 27.12302849 32.35621173 38.64535027 C 27.63894054 31.41871509 37.73434541 C 27.05836455 30.15921446 37.54602920 C 25.88720272 29.88116657 38.25193865 H 25.41371352 28.91100144 38.11675665 C 25.32947191 30.83016220 39.10250735 H 24.39679961 30.59886894 39.61970732 C 25.92266990 32.07868077 39.33410836 C 29.19827523 33.62793885 40.19723474 H 29.21638369 31.44209825 40.16185966 H 29.66054744 35.76418861 40.12632542 C 28.37619081 33.72181092 41.47685147 H 29.05257550 33.84401549 42.33607780 H 27.70131280 34.58706917 41.44933038 H 27.78581631 32.81291691 41.64363146 C 25.23732671 33.03287270 40.27934785 H 24.14993321 32.89962062 40.21401899 H 25.52413291 32.82746475 41.32081443 H 25.49056480 34.07502849 40.06423429 C 27.68743103 29.15542115 36.61591450 H 28.73335330 28.96429333 36.92657068 H 27.73722235 29.56253846 35.58669312 C 28.71554940 32.04048441 35.69329800 H 26.59221746 32.37802268 35.76333265 O 27.14069910 35.06128319 39.05909954 O 28.81233507 31.73279018 37.04826151 O 26.94388169 27.95005630 36.62866034 S 28.05532260 33.93051651 38.67978538 C 32.39853171 31.75438552 34.46622322 H 33.36618878 31.57869813 34.95529282 H 32.24364398 30.94439443 33.73968372 H 32.47906004 32.70227108 33.91745655 C 29.91377925 32.28512737 40.07879909 H 30.46691714 32.18608671 39.13793006 H 30.64150167 32.19796517 40.90005313 C 30.18326416 34.79944246 40.08833528 H 30.89043641 34.76388375 40.92988662 H 30.76330511 34.75586125 39.15662816 C 31.29512834 31.78986813 35.53980053 C 31.62021954 32.95516018 36.50289104 H 30.84032992 33.08323378 37.26017726 H 32.57624735 32.77601160 37.01610197 H 31.70141808 33.89940428 35.94767024 C 31.35367558 30.43715812 36.28712663 H 30.69929538 30.41624567 37.16311227 H 31.06167856 29.61400449 35.61994262 H 32.38180440 30.24561378 36.62568852 NAME = C16H14N4O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H14N4O/c1-12-17-18-15(13-8-4-2-5-9-13)20(12)16(19-21)14-10-6-3-7-11-14/h2-11,21H,1H3/b19-16- # SMILES : O/N=C(\n1c(C)nnc1c1ccccc1)/c1ccccc1 # Smarts: Unknown # Reference code: VUXXAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 3.80008608 23.54688196 23.33617689 C 3.59633797 22.16540069 23.38721198 C 4.44851415 21.35698653 24.13324155 C 8.90209374 22.17811591 23.90734459 C 9.46963791 23.28846445 23.25801991 C 9.75650553 23.23319155 21.89914337 C 9.47691164 22.07650568 21.16431518 C 8.90752863 20.97399776 21.80084037 C 8.61915703 21.02145784 23.16359284 H 5.01264823 25.19420479 24.02726670 H 3.13548457 24.17764374 22.74611273 H 2.77129106 21.71430481 22.83606066 H 4.30220150 20.27898205 24.17731905 H 9.67268031 24.19086519 23.83165476 H 10.19136155 24.10154149 21.40457593 H 9.69591693 22.03988000 20.09745131 H 8.68227128 20.07026779 21.23547452 H 8.17174996 20.15552325 23.64941450 O 8.72634395 23.09121195 27.40935904 N 9.15194687 23.13695714 26.08066024 N 5.99971928 19.89819085 26.18085126 C 8.60202877 22.22482204 25.34779627 N 7.73245844 21.23439510 25.88586781 N 7.08668146 19.33334384 26.80010066 C 8.12061776 20.13144401 26.62795326 C 9.50175608 19.89148933 27.11444695 C 6.38278656 21.03273469 25.62223946 C 5.51946160 21.92200917 24.84676661 C 5.70807618 23.31290492 24.80537540 H 9.22233290 23.82765390 27.80349246 H 10.23330249 19.93046704 26.29493725 H 9.79707294 20.63951187 27.86264882 H 9.53625386 18.89768161 27.57141906 H 6.50648055 23.77602704 25.38278084 NAME = C13H17N:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H17N/c1-13(2,3)10-14-8-11-6-4-5-7-12(11)9-14/h4-9H,10H2,1-3H3 # SMILES : CC(Cn1cc2c(c1)cccc2)(C)C # Smarts: Unknown # Reference code: VUXYAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.94084767 35.90525113 43.12654013 N 28.20007881 36.57574661 44.06777545 C 26.99590768 36.97745102 43.54543553 C 26.94486086 36.55212170 42.21628293 C 25.97499693 36.67877602 41.19088249 C 26.24445475 36.13840092 39.95248108 C 27.47112302 35.46251244 39.68818601 C 28.43721131 35.32197867 40.66038882 C 28.19415889 35.86353025 41.94717010 H 29.92807677 35.52621074 43.36132864 H 26.28622984 37.53382810 44.14560464 H 25.03267305 37.19380692 41.38144115 H 25.50823979 36.22605050 39.15328463 H 27.64207679 35.05047726 38.69349507 H 29.37213549 34.80267940 40.44643100 C 28.61620873 36.79125155 45.44762350 C 28.22121509 35.68325103 46.46239556 C 28.85546666 34.33755037 46.07580747 C 28.76479232 36.13634013 47.82904329 C 26.69345811 35.53291774 46.53968399 H 29.70939032 36.90701954 45.44814606 H 28.18816064 37.74922719 45.77555360 H 29.95094817 34.41338051 46.01229282 H 28.48471379 33.97975192 45.10649233 H 28.32804323 37.09733053 48.13763270 H 28.52317200 35.39681867 48.60448298 H 29.85817304 36.25294332 47.80910831 H 26.27102531 35.20161540 45.58217973 H 26.42133382 34.78968653 47.30198821 H 26.20977091 36.48229557 46.81279770 NAME = C6H11NO2S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3 # SMILES : N#CCS(=O)(=O)C(C)(C)C # Smarts: Unknown # Reference code: MIBQIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.05354882 37.67037554 31.92693254 O 31.05354882 35.14487446 31.92693254 C 33.88420329 36.40762500 32.24147184 H 33.75399871 35.51647632 31.61615912 H 33.75399871 37.29877368 31.61615912 N 27.58192915 36.40762500 33.16225696 C 30.03437106 36.40762500 34.04839829 C 28.67647260 36.40762500 33.55128426 C 32.91339444 36.40762500 33.43443208 C 33.07312328 35.13523788 34.27154465 C 33.07312328 37.68001212 34.27154465 H 30.22609319 35.50730195 34.64508611 H 30.22609319 37.30794805 34.64508611 H 34.11343070 35.07060886 34.62042694 H 34.11343070 37.74464114 34.62042694 H 32.43510319 35.13789922 35.16535732 H 32.43510319 37.67735078 35.16535732 H 32.85473992 34.23629154 33.68331611 H 32.85473992 38.57895846 33.68331611 H 34.91111431 36.40762500 32.63192392 NAME = C17H15ClO2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15ClO2S/c1-10-8-11(2)16-15(9-10)20-12(3)17(16)21(19)14-6-4-13(18)5-7-14/h4-9H,1-3H3/t21-/m0/s1 # SMILES : Cc1cc(C)c2c(c1)oc(c2[S@@](=O)c1ccc(cc1)Cl)C # Smarts: Unknown # Reference code: VUZFEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.28905999 44.93176957 37.98449075 C 47.08598560 44.22127558 36.70055116 H 46.13813620 43.66375915 36.70362949 H 47.04459332 44.93726450 35.86779075 H 47.90436258 43.51626200 36.52166101 Cl 48.61530221 40.03369396 43.92365030 C 48.22826153 44.83020461 38.98303954 C 47.89294385 45.82304418 39.99105503 C 47.74380754 47.30992172 41.85293892 H 48.14400978 47.67991658 42.79936511 C 46.57338674 47.91218745 41.34755757 C 46.05096066 47.46975263 40.13062107 H 45.15718426 47.90984561 39.69047177 C 46.73317874 46.44309755 39.49601594 C 45.90683640 49.02425159 42.11453732 H 45.02439556 49.40481465 41.58622867 H 45.58279376 48.68338077 43.10852406 H 46.59480802 49.86725003 42.27228899 C 47.92808399 42.25433506 40.66010356 H 47.06657153 42.57736122 40.07553424 C 47.74071796 41.43939048 41.77399415 H 46.74317507 41.11495639 42.06434855 S 49.54610984 43.65015832 38.82083954 O 50.88334351 44.29984042 39.01327172 C 48.43045992 46.27330632 41.21647249 C 49.67102800 45.69119449 41.83021681 H 49.45644789 44.72667049 42.31320597 H 50.44776158 45.50635016 41.07611214 H 50.07358395 46.36362013 42.59745769 C 49.21454071 42.67580815 40.31972551 C 48.84951785 41.04802033 42.52907546 C 50.13803121 41.45928074 42.18699063 H 50.98797621 41.14691290 42.79101131 C 50.31844347 42.27614207 41.07122573 H 51.30933184 42.63281456 40.79045785 NAME = C13H10ClN3O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H10ClN3O3/c14-9-2-1-3-11(8-9)16-13(18)15-10-4-6-12(7-5-10)17(19)20/h1-8H,(H2,15,16,18) # SMILES : O=C(Nc1cccc(c1)Cl)Nc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: VUZZAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 31.66245748 18.92810260 23.45012663 N 32.10905884 24.02498483 22.70807295 C 31.35545642 24.47686014 23.78254595 C 32.39572738 22.69983745 22.33770435 C 31.91591935 21.58267316 23.03672157 H 31.29107263 21.70881761 23.91383514 C 32.26118062 20.31195987 22.57911682 C 33.06326999 20.11241146 21.45645010 H 33.31227010 19.10577513 21.12892440 C 33.53102650 21.23577220 20.77416483 H 34.15972600 21.10770364 19.89368085 C 33.20544183 22.51719090 21.20353800 H 33.58012684 23.38522857 20.65812997 H 32.52741655 24.72001628 22.10007739 O 30.81259211 23.75186960 24.60187172 N 31.29183314 25.87456644 23.81389466 H 31.28763206 28.46709250 23.67111912 H 31.76567532 26.38089399 23.07383259 O 28.88346451 30.62187235 27.18269701 N 28.77083319 29.41405989 27.41901408 C 30.64465126 26.69281317 24.74038699 C 29.92688778 26.20693595 25.85014801 H 29.85489565 25.13756303 26.01652390 C 29.31842102 27.10362385 26.71896920 H 28.75994689 26.74845537 27.58197323 C 29.41803982 28.47530414 26.49247725 C 30.12443585 28.97487425 25.39794880 H 30.18561585 30.04970572 25.24560953 C 30.73254048 28.08460955 24.52973667 NAME = C15H12Cl2N2O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H12Cl2N2O/c1-10-4-2-3-5-13(10)15(20)19-18-9-11-6-7-12(16)8-14(11)17/h2-9H,1H3,(H,19,20)/b18-9+ # SMILES : Clc1ccc(c(c1)Cl)/C=N/NC(=O)c1ccccc1C # Smarts: Unknown # Reference code: WACHOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.63161849 40.24122542 36.36226540 C 21.58097649 41.97060394 35.62847046 H 21.28471734 41.48270376 34.69987727 C 21.20412841 43.28849952 35.88040942 H 20.60157472 43.84128073 35.16041584 Cl 25.27522678 49.81709013 39.08485673 H 23.41102468 45.46720952 38.17252697 N 23.56123546 45.93234599 40.17043712 N 23.23399610 45.14791832 39.12948249 O 22.58850076 43.35135939 40.41565595 C 24.45788090 47.99393009 40.97378350 C 25.01392768 49.26349529 40.71945276 C 25.37775369 50.12944733 41.74941085 H 25.80462447 51.10301075 41.52227177 C 24.28178362 47.63039059 42.32495566 H 23.85304811 46.65055463 42.53190042 C 24.07774485 47.08543005 39.90269668 H 24.24658455 47.41773611 38.86725598 C 22.72267831 43.86020896 39.31534422 C 22.36076403 43.19241149 38.02064926 C 22.73366129 41.85025658 37.78081826 C 21.60188875 43.89347833 37.07094184 H 21.28716290 44.91614692 37.28428352 C 23.53713396 41.04537964 38.76618940 H 23.88062746 40.11070131 38.30705637 H 24.41544246 41.59601908 39.12851778 H 22.94030529 40.80145304 39.65471151 C 25.18473537 49.72583522 43.06802922 C 24.63547915 48.47400923 43.36509979 H 24.49151925 48.17348822 44.40080573 Cl 25.63580526 50.79827430 44.35716022 NAME = C16H14N2O3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H14N2O3/c1-19-13-7-3-11(4-8-13)15-17-18-16(21-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3 # SMILES : COc1ccc(cc1)c1nnc(o1)c1ccc(cc1)OC # Smarts: Unknown # Reference code: WACKES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.39739150 27.80646527 19.79569598 C 8.17135257 27.28728104 18.52524971 C 8.22420651 25.89970202 18.32022907 C 8.50493813 25.04838147 19.40072630 C 8.72887061 25.57341807 20.66315503 C 8.67857420 26.96320979 20.88125459 C 7.72975446 26.10179614 15.98978017 H 8.35780070 28.88210829 19.96087697 H 7.95601191 27.96811946 17.70491348 H 8.54180762 23.97451885 19.22316818 H 6.79979236 26.67398516 16.13287210 H 8.55681308 26.79495298 15.77019801 H 7.60413735 25.41091467 15.15067793 O 9.18660057 26.71158709 23.25272684 N 8.89280673 28.79791291 22.54585996 N 9.17038823 28.83700131 23.90175177 C 8.90875150 27.53770296 22.19146356 C 9.33846263 27.59818759 24.29061386 H 8.94527971 24.90374341 21.49400306 O 10.54088378 25.85401793 29.49239756 C 9.64808193 27.10157816 25.61591129 C 9.80023272 25.73283097 25.87383190 C 10.09888118 25.27205333 27.15504260 C 10.24991780 26.18908052 28.20417352 C 10.09873610 27.56427204 27.95367978 C 9.80255984 28.01344004 26.67993285 C 10.70468946 24.47290276 29.80468605 H 9.68452746 25.01467215 25.06344569 H 10.21080607 24.20327092 27.32213133 H 10.21989409 28.26117749 28.78183470 H 9.68502669 29.07788407 26.48324920 H 9.78403242 23.90227030 29.60527061 H 11.54074404 24.02848421 29.24209717 H 10.92864427 24.43587373 30.87504677 NAME = C17H13ClO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H13ClO2/c18-14-8-9-16-15(11-14)13(10-17(19)20-16)7-6-12-4-2-1-3-5-12/h1-9,11,13H,10H2/b7-6+/t13-/m1/s1 # SMILES : O=C1C[C@@H](/C=C/c2ccccc2)c2c(O1)ccc(c2)Cl # Smarts: Unknown # Reference code: WACQUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.35017750 23.18420396 20.39105220 C 22.60771521 24.19803077 26.49780832 H 22.73033831 25.20996066 26.10002085 C 22.27812802 23.18055627 25.68511164 H 22.17324212 22.18656833 26.13396091 C 22.03391624 23.22715634 24.24193832 C 21.69527989 22.03472798 23.57723533 H 21.62456068 21.11047609 24.15329215 C 21.45115305 22.01512400 22.20520666 C 21.54034331 23.19339062 21.46400376 C 21.87569573 24.38845520 22.10894023 H 21.94690566 25.31369543 21.53700865 C 22.11936046 24.40695858 23.47794898 H 22.37818993 25.35071010 23.95774684 Cl 27.93532078 22.82505947 28.59019304 C 24.26514745 24.43614117 28.33762858 C 26.61721938 23.96235971 28.63595895 C 25.33323235 23.53759223 28.30181314 H 25.16118376 22.50325216 28.00575476 C 21.89208446 24.89606118 28.82628746 H 22.00563487 24.61688637 29.88710937 H 20.84427600 24.74416752 28.54758884 C 22.85002241 24.03732939 27.97570067 H 22.69685428 22.98059916 28.23933767 O 23.52213190 26.73049666 28.71776207 O 21.36071471 27.25335236 28.66965866 C 24.51806296 25.76122102 28.70897280 C 25.80186307 26.18858221 29.04396733 H 25.95915190 27.22824108 29.32675940 C 26.86073730 25.28591598 29.00833870 H 27.86845656 25.60383963 29.26746520 C 22.18245637 26.37490443 28.72435375 NAME = C15H19NO4(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H19NO4/c1-10-8-9-11(14(17)19-2)13-7-5-4-6-12(10)16(13)15(18)20-3/h4-13H,1-3H3/t10-,11+,12-,13+/m1/s1 # SMILES : COC(=O)[C@H]1C=C[C@H]([C@@H]2N([C@H]1C=CC=C2)C(=O)OC)C # Smarts: Unknown # Reference code: WAFNUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.58765350 21.81645300 19.75330474 C 16.00833613 20.90239850 20.79088994 C 15.72271880 19.59026069 20.69422245 C 15.92431927 18.67274517 19.58267456 C 16.47131897 18.89098843 18.37104969 C 17.00744485 20.17361113 17.80115960 C 15.47278305 22.12547546 17.64904646 O 15.28548001 21.63182169 16.38575819 C 14.34111745 22.37743014 15.59940278 H 15.80275998 21.39078708 21.74655426 H 15.28651637 19.12887710 21.58313218 H 15.59051807 17.65120817 19.77987848 H 16.53806520 18.03590535 17.69459544 H 16.72459910 20.18818661 16.74343020 H 14.29789260 21.85909712 14.63674497 H 13.35362125 22.38260615 16.07685767 O 14.88841223 23.11722915 18.06271883 H 16.03879402 22.76578675 19.80625159 H 17.18274254 26.10598454 21.77668172 H 16.98866743 24.76717763 22.96494555 H 14.67613820 23.41311890 15.46277642 C 18.57105648 20.24731009 17.79498638 C 19.16503337 19.23139886 16.81332735 C 19.18290159 20.11191873 19.16705352 C 18.97936982 20.96738762 20.17305258 C 18.09281652 22.17335514 20.05561545 H 18.79396630 21.25918752 17.40981000 H 20.25111037 19.37073955 16.73099549 H 18.99075318 18.19888172 17.14661706 H 18.73466461 19.34237692 15.80877189 H 19.82023330 19.24202091 19.34208729 H 19.43350877 20.79350252 21.14856446 C 18.15914623 23.04453663 21.30336273 O 18.57587467 22.70511471 22.39133932 O 17.65834054 24.27839569 21.03962980 C 17.61488579 25.17964025 22.16412368 H 18.40287534 22.80879485 19.20951094 H 18.62407441 25.35659357 22.55583591 NAME = C5H10N2S2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C5H10N2S2/c1-6-2-8-4-7(1)5-9-3-6/h1-5H2 # SMILES : S1CN2CSCN(C1)C2 # Smarts: Unknown # Reference code: DZTNON02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.94282717 20.58428442 17.95605810 C 17.84318168 19.86415406 17.35328649 C 19.48071046 19.86454245 15.12291025 S 18.26893642 18.70936470 15.94931397 H 17.12481206 20.60660574 16.97755740 H 17.34325810 19.23815293 18.10143970 H 19.28326289 19.23886785 19.52639363 H 18.94338209 22.02977915 16.44479751 H 20.04470805 19.23886785 14.42150524 N 20.38514377 20.58428443 15.99184078 C 21.48478926 19.86415406 16.59461238 C 19.84726048 19.86454245 18.82498862 C 19.66398547 21.38956287 16.97394944 S 21.05903452 18.70936470 17.99858490 H 20.42099616 20.60723590 19.39744228 H 22.20315887 20.60660575 16.97034148 H 21.98471284 19.23815293 15.84645917 H 20.38458884 22.02977915 17.50310137 NAME = C16H16N2O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H16N2O3/c1-2-20-15(19)8-14-16(10-17,11-18)9-13(21-14)12-6-4-3-5-7-12/h3-7,13-14H,2,8-9H2,1H3/t13-,14+/m1/s1 # SMILES : CCOC(=O)C[C@@H]1O[C@H](CC1(C#N)C#N)c1ccccc1 # Smarts: Unknown # Reference code: WAKTUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.16559375 29.48080530 20.04912361 C 15.61446104 27.37256336 19.88795529 C 15.86595104 29.22205298 18.03322758 H 14.91093931 28.88544902 17.59876952 H 16.67221018 28.72224129 17.48232301 C 15.94761469 30.72752514 17.83619586 C 16.51052078 32.43288281 16.27942795 H 15.50601632 32.86954982 16.36785910 H 17.15432095 32.92293556 17.02271520 C 17.06463940 32.54327110 14.87662206 H 16.41094353 32.04390645 14.15033975 H 17.14318649 33.60155367 14.59460325 H 18.06449122 32.09636634 14.80851291 C 16.35049936 26.44912789 19.01561532 C 14.18407177 27.07212083 19.85208791 N 16.96696994 25.73731158 18.33571478 N 13.03737707 26.88716520 19.83093573 O 17.21782921 29.07683442 20.00175692 O 15.60492752 31.55587293 18.65579823 O 16.42750870 31.01609970 16.60910299 C 17.88336192 28.81222908 23.67551414 H 18.23467323 27.78110476 23.75251709 C 17.89748586 29.63166486 24.80337137 H 18.25533075 29.23811034 25.75472255 C 17.46305273 30.95569332 24.71055200 H 17.47711488 31.59882490 25.59018154 C 17.02120646 31.45291333 23.48409385 H 16.69082163 32.48830425 23.40132115 C 17.00369915 30.63347826 22.35366767 H 16.67592331 31.03175317 21.39379150 C 17.42915675 29.30474722 22.44537568 C 17.37995183 28.37595191 21.24981053 C 16.19750790 27.36990236 21.33128215 H 16.50684904 26.37013241 21.65106646 H 15.42384150 27.73264080 22.01814433 H 18.33580359 27.83595782 21.16904921 NAME = C10H18N2O2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C10H18N2O2S/c1-9(2)7-3-4-10(9)6-15(13,14)12(11)8(10)5-7/h7-8H,3-6,11H2,1-2H3/t7-,8-,10-/m1/s1 # SMILES : NN1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C # Smarts: Unknown # Reference code: WALQUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.00951717 26.82967559 38.78286326 H 31.05540808 26.29109273 38.80821999 H 32.75142432 26.23606954 38.23708430 H 34.78398906 28.79297643 39.25409857 H 35.00849171 27.18799834 38.56812183 O 32.43597003 28.36526702 36.56731099 S 31.69511805 28.33266847 37.81287870 C 32.24715657 28.84010032 40.28147317 H 31.21162929 29.04399717 40.61144759 C 32.48196669 27.30404539 40.15514686 C 33.85305343 27.93388607 41.83627859 H 34.77026195 28.03336509 42.43100112 C 32.71703832 27.17050682 42.56199226 H 32.18797152 27.82213888 43.26963073 H 33.10303884 26.32185381 43.14027491 C 31.79631767 26.69419503 41.39602199 H 31.75122342 25.59952165 41.33040749 H 30.76358290 27.05382490 41.49228795 C 34.00985750 27.13716091 40.50837984 C 35.00149889 27.75395050 39.51102961 H 36.01820055 27.70010964 39.92554717 C 34.43399668 25.67256551 40.70181841 H 35.48284670 25.63139988 41.02625298 H 34.37278063 25.12107013 39.75201601 H 33.84063879 25.12398665 41.44079537 N 32.45896801 29.41217896 38.94688879 N 31.99676330 30.74557263 38.83370201 H 30.98004050 30.75717202 38.66748976 H 32.45784148 31.16664543 38.02662929 C 33.27429486 29.28108673 41.35404547 H 34.03567423 29.93306497 40.90973686 H 32.79645778 29.84298956 42.16567164 NAME = C11H12N2O2(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H12N2O2/c1-8(14)11(9(2)15)13-12-10-6-4-3-5-7-10/h3-7,12H,1-2H3 # SMILES : CC(=O)C(=NNc1ccccc1)C(=O)C # Smarts: Unknown # Reference code: TIJREK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.10105850 22.78135447 19.22367837 N 25.71052441 25.82666675 19.86338139 N 26.47122886 26.50526536 20.67052509 H 26.78690927 25.99323110 21.52788170 C 25.45966735 22.44417681 21.65748494 H 25.92594387 22.15312532 22.60458983 H 24.36885162 22.33376317 21.71082676 H 25.77605646 21.77605060 20.84611626 C 25.84272337 23.86722938 21.36416653 C 25.37856565 24.56493427 20.14586609 C 24.50246715 23.93791908 19.11852412 C 24.11050878 24.77996984 17.91676509 H 23.47564856 24.16887636 17.26841463 H 23.57012882 25.68437375 18.22594010 H 24.99633009 25.11868071 17.36358132 C 26.83444691 27.83002697 20.39384820 C 26.39990086 28.49333595 19.23775177 H 25.76115722 27.96826288 18.53079650 C 26.79585408 29.80920021 19.02046652 H 26.45896594 30.32627994 18.12216001 C 28.04587184 29.80230302 21.08778450 H 28.68638322 30.30817811 21.80954910 C 27.65843978 28.48525436 21.32005179 H 27.99010118 27.95851356 22.21559167 C 27.61761462 30.47048033 19.93890997 H 27.92180596 31.50078901 19.75895662 NAME = C18H10F5NO3S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H10F5NO3S/c19-13-14(20)16(22)18(17(23)15(13)21)28(25,26)24-11-8-4-5-9-12(11)27-10-6-2-1-3-7-10/h1-9,24H # SMILES : Fc1c(F)c(F)c(c(c1S(=O)(=O)Nc1ccccc1Oc1ccccc1)F)F # Smarts: Unknown # Reference code: PEFLET01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 25.98983926 32.93225576 33.59999475 F 27.16362850 35.07885004 34.79686724 O 24.94990817 34.23571489 28.65070195 C 25.90419595 34.09048163 31.53232493 C 26.23781672 34.03954052 32.88755119 C 27.90206293 34.22617230 27.99929634 C 29.18673678 34.15004594 28.56090409 C 28.24470973 32.04896777 27.00321730 H 27.87184766 31.22515433 26.39628772 C 29.53349437 31.99645095 27.54102584 C 27.43927919 33.16466332 27.21249040 H 26.44605458 33.23035971 26.77427456 H 29.08440771 33.07534939 30.86304691 S 25.68819222 35.40984433 29.03170911 F 27.15796743 37.40577994 30.71497317 F 27.72891137 37.32118076 33.34226829 O 29.62856822 35.23998371 29.29722750 O 25.15361660 36.73899219 28.88700812 N 27.12865597 35.40449997 28.17976668 C 27.13189999 36.27690424 32.75842648 C 26.16620160 35.23694608 30.76926210 C 26.84174815 35.13346749 33.50296634 C 26.80851942 36.30996535 31.40617277 H 27.68352024 36.22683502 28.42441564 C 30.01112407 33.05376621 28.31243929 H 31.01272642 33.03448142 28.74025360 H 30.17273965 31.13485540 27.35236559 C 30.43134883 34.94243452 33.38320340 H 30.63818804 34.89244152 34.45101306 C 29.83848472 33.86235587 32.72978659 H 29.57642263 32.96293598 33.28726264 C 29.55855207 33.91747135 31.36272024 C 30.48263293 36.16292692 31.29058226 H 30.71925288 37.05364070 30.71040380 C 30.74871745 36.09266003 32.65554861 H 31.20375878 36.94750902 33.15476872 C 29.89045517 35.07177070 30.64923571 NAME = C16H17BrO4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H17BrO4/c1-9-5-11(16(18)12(17)6-9)10-7-14(20-3)15(21-4)8-13(10)19-2/h5-8,18H,1-4H3 # SMILES : COc1cc(OC)c(cc1c1cc(C)cc(c1O)Br)OC # Smarts: Unknown # Reference code: WAVMOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.52271746 48.79167406 17.01262086 C 18.24342937 47.44615065 16.71673567 C 17.06948052 47.10025297 16.02780466 H 16.86337883 46.05953122 15.79801347 C 16.17050690 48.08515855 15.61630761 C 18.91332971 45.15221832 16.89756224 H 18.83214706 44.91506320 15.82406189 H 17.99346294 44.83106013 17.41331284 H 19.76791094 44.61473185 17.31998607 C 14.69283684 46.48492674 14.64647433 H 14.58540075 45.88097812 15.56200193 H 15.45122084 46.02537580 13.99213045 H 13.73388428 46.51639811 14.12025979 Br 21.29730872 48.82052165 21.59890262 O 18.95715366 48.17130562 19.77789131 H 18.23202598 47.99299327 19.14900308 O 19.18287693 46.53045689 17.11269723 O 15.01101196 47.83849181 14.94667194 C 19.75893855 49.19590512 17.73336059 C 21.07276115 49.26547285 19.76147101 C 22.06076192 49.99775136 19.10738202 H 22.95136238 50.29389112 19.66074534 C 21.91664773 50.35179631 17.76285096 C 20.75601919 49.93895788 17.09719421 H 20.62019180 50.18626853 16.04287028 C 22.97790319 51.15095766 17.05140931 H 23.85169224 51.31462552 17.69384027 H 22.60016158 52.13796489 16.74594639 H 23.32251572 50.64049758 16.14080995 C 16.44229090 49.44689607 15.89343942 C 17.60579148 49.76942889 16.58483528 H 17.83016160 50.80672194 16.82402176 C 15.74985095 51.71746646 15.72604538 H 14.89920708 52.25757984 15.29883298 H 16.68012812 52.06839188 15.25006612 H 15.80017213 51.91570519 16.80915645 O 15.50848660 50.34251454 15.45505492 NAME = C12H20O6(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H20O6/c1-10(2)14-6-12(18-10)9-8(7(5-13)15-12)16-11(3,4)17-9/h7-9,13H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1 # SMILES : OC[C@H]1O[C@@]2([C@H]3[C@@H]1OC(O3)(C)C)COC(O2)(C)C # Smarts: Unknown # Reference code: WAVYAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.12981229 42.71427312 32.55827388 O 43.36389852 42.82070670 33.76195303 C 44.23802734 42.55094766 34.85356878 C 43.72619604 43.85476030 31.63635251 C 43.97411483 41.33551628 31.91937186 H 44.29653133 41.47416077 35.08639829 H 42.67632584 43.74748430 31.33616389 H 44.35247351 43.85960571 30.73623787 H 43.84223803 44.80975744 32.16149356 H 42.93577707 41.18074083 31.60118438 H 44.62963431 41.24521781 31.04407911 H 44.24477939 40.55069334 32.63656930 H 43.88062498 43.09514316 35.73256330 C 45.58871799 43.06577566 34.36332542 C 46.85605022 42.37712967 34.90917865 C 47.86991496 43.52459855 35.14339185 C 47.13878233 44.78864577 34.68473462 O 45.73343718 44.44556712 34.70200659 C 47.56693269 45.26619454 33.29377069 O 46.69903103 46.27935549 32.80731444 H 47.20568905 41.60458807 34.20904354 H 48.82363252 43.37501306 34.61106351 H 48.57301580 45.70643179 33.35767695 H 47.61027762 44.41266710 32.59216355 H 45.79722282 45.95415924 32.97576731 O 48.07369254 43.54326678 36.55563280 C 47.66981080 42.27129853 37.07471653 O 46.61019727 41.83595237 36.20283371 C 48.83045388 41.27201840 37.04346118 C 47.09194502 42.47926332 38.46196138 H 47.26097984 45.59867708 35.41588086 H 48.49759531 40.29193008 37.40691559 H 49.21575474 41.14644706 36.02321303 H 49.65126629 41.62582897 37.67947603 H 46.71092065 41.53117694 38.85993834 H 47.86466181 42.85931876 39.14079830 H 46.27245220 43.20441910 38.40879178 NAME = C14H12Cl3NO4S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H12Cl3NO4S/c1-2-22-14(13(15,16)17)18-12(19)11(23-14)6-8-3-4-9-10(5-8)21-7-20-9/h3-6H,2,7H2,1H3,(H,18,19)/b11-6-/t14-/m0/s1 # SMILES : CCO[C@@]1(NC(=O)/C(=C/c2ccc3c(c2)OCO3)/S1)C(Cl)(Cl)Cl # Smarts: Unknown # Reference code: WAXBII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.35746030 49.07676814 39.61782303 C 47.90262269 48.15803498 40.68961245 H 46.64396640 48.55427518 38.96194012 H 48.16260202 49.48945853 38.98850275 H 48.41137601 47.30504259 40.22157076 H 47.09564230 47.77110060 41.32457314 H 48.62411362 48.68362549 41.32740491 O 45.00640690 50.76688288 36.13443385 O 51.65745393 54.81485329 36.67966350 O 52.00830082 55.16129978 34.40627675 C 47.46082268 52.25705319 35.83540959 C 45.69416707 51.09376380 37.08938471 C 48.64487475 53.00495726 35.48168341 C 48.87982644 53.23463102 34.10806123 C 46.96793719 51.86719218 37.03816871 C 50.65948070 54.20381046 35.95575933 C 50.87257399 54.41704694 34.59206625 C 49.57064610 53.51351791 36.43497362 C 52.61845248 55.25571378 35.70823080 C 49.99044875 53.94345876 33.63787172 H 46.83157146 51.93667773 35.00001474 H 48.16293585 52.83981703 33.38884909 H 49.43685366 53.37993550 37.50619380 H 52.88595311 56.30163869 35.90749893 H 53.50501274 54.59776321 35.74061934 H 50.15334946 54.11596088 32.57606599 Cl 46.57088383 52.75404528 41.72656332 S 47.61103859 52.14237546 38.64422890 Cl 44.75488826 53.54204113 39.59196536 O 46.68644413 50.16622401 40.28693740 N 45.38529156 50.77645558 38.40020434 C 46.21910597 51.19570743 39.47654139 C 45.45408170 52.16316064 40.46970749 H 44.50966702 50.30203483 38.60052547 NAME = C15H12BrNS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12BrNS/c1-10-6-5-9-12-13(10)17-15(16)14(12)18-11-7-3-2-4-8-11/h2-9,17H,1H3 # SMILES : Brc1[nH]c2c(c1Sc1ccccc1)cccc2C # Smarts: Unknown # Reference code: WEDCOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.50311003 39.18451561 31.80668024 S 25.43381483 36.67454705 33.04025251 C 26.99040643 38.99518556 35.12820154 H 26.90775669 38.01223767 35.59038148 C 26.47304873 39.21918404 33.84424041 C 25.77779950 38.37869894 32.89829920 C 24.08443667 36.61448647 34.19979104 C 23.39227125 37.74271332 34.65356055 H 23.67859150 38.73418284 34.30618904 C 22.33794478 37.59236401 35.55500694 H 21.80783992 38.47848692 35.90528770 C 21.95932266 36.32710410 36.00590807 H 21.13432159 36.21720846 36.70884855 C 22.65112527 35.20267390 35.54841552 H 22.36849286 34.20770958 35.89310529 C 23.71082865 35.34082443 34.65492124 H 24.25336653 34.46011276 34.30868195 N 25.98667778 40.45358564 32.01474590 H 25.91746918 41.20714600 31.34369903 H 27.86260790 42.89979868 32.31212186 C 27.29654206 42.94379560 33.25583319 H 27.80422830 43.66072629 33.91138979 H 26.30250180 43.35584891 33.02112551 C 27.19858585 41.59392334 33.90823416 C 26.58389198 40.50988271 33.26521567 C 27.70299153 41.32799493 35.18152057 H 28.19052549 42.13601946 35.72881683 C 27.60189522 40.05740436 35.78113562 H 28.01316663 39.91116680 36.77960183 NAME = C16H17NO(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H17NO/c18-15-14(12-6-2-1-3-7-12)13-8-4-9-16(13)10-5-11-17(15)16/h1-3,6-7H,4-5,8-11H2/t16-/m0/s1 # SMILES : O=C1[C](c2ccccc2)[C]2[C@]3(N1CCC3)CCC2 # Smarts: Unknown # Reference code: WEFLAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.55184539 30.20854092 28.59571643 N 19.23713087 28.07892309 27.97615303 C 20.48508256 27.32723330 28.06827550 C 20.45917581 25.90435775 28.67109769 C 21.25583227 28.06069780 29.12987636 C 20.59967132 29.18250852 29.51305226 C 18.65543737 28.04441635 26.62991366 C 19.69164745 27.25490138 25.79707547 C 20.99605512 27.37250662 26.60615064 C 19.34464442 29.27868003 28.68179560 C 20.94832221 30.12674683 30.57330118 C 19.95111134 30.85937355 31.24517949 H 19.70458147 25.87790158 29.47006013 H 20.20610858 25.12357766 27.94137297 H 18.91398870 30.74932941 30.93563340 H 17.66973393 27.56017602 26.63171366 H 18.51616779 29.07739668 26.27955157 H 19.39100163 26.20074642 25.71401492 H 21.72129044 26.58190231 26.37629387 H 21.47993175 28.34309748 26.42414323 C 20.28675710 31.72485898 32.28386527 H 19.50030943 32.28093117 32.79449236 C 21.88395039 25.74858475 29.25323015 C 22.29960448 27.17348894 29.73499464 C 22.28912038 30.31247678 30.96163070 C 22.62008217 31.17927928 31.99999541 H 21.92162130 25.01082917 30.06348488 H 22.57522710 25.39728558 28.47433266 H 23.31767119 27.42639890 29.40208458 H 22.30108676 27.26744404 30.83072560 H 23.08113940 29.79092646 30.42491211 H 23.66500590 31.31157006 32.28143884 C 21.61901609 31.88664739 32.66949031 H 21.87778901 32.56796446 33.48002831 NAME = C13H23BrO:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H23BrO/c1-9-4-5-11-12(2,3)7-10(14)8-13(11,15)6-9/h9-11,15H,4-8H2,1-3H3/t9-,10-,11+,13-/m1/s1 # SMILES : C[C@@H]1CC[C@@H]2[C@](C1)(O)C[C@@H](CC2(C)C)Br # Smarts: Unknown # Reference code: WEGHEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.00655974 31.95007436 25.44389365 Br 22.54812082 32.26722356 29.97648809 C 23.01150980 32.38201487 26.45311425 H 22.33066031 33.24512816 26.44551316 C 25.37312921 30.81807247 28.26687410 C 25.39726864 31.72910397 29.50220464 H 25.27949349 31.12572057 30.41295521 H 26.39875193 32.19116880 29.55907249 C 25.45703087 31.66257872 26.95754367 H 26.44898263 32.15303826 27.00533012 C 25.48284559 30.71787237 25.74680118 H 24.54341939 30.14665498 25.71705355 H 25.53672488 31.29434745 24.81254539 C 26.66305616 29.74428087 25.81518987 H 26.64350746 29.06721117 24.94700918 H 27.61070684 30.30934840 25.74503764 C 26.66368541 28.92636193 27.11323016 H 25.75284914 28.30514296 27.12114520 C 26.58237482 29.86797390 28.32046231 H 27.50665043 30.46879624 28.37665619 H 26.51840595 29.28491068 29.25238715 C 27.87798547 28.00154601 27.20806862 H 28.81654326 28.57742394 27.21584976 H 27.92062956 27.31059286 26.35411860 H 27.85160879 27.39686360 28.12568848 O 24.21341664 29.95978295 28.28279166 H 23.48079688 30.43726006 28.71291409 C 24.41099515 32.88544188 29.47654331 H 24.60252244 33.56828385 30.31004861 C 24.43297530 33.64922690 28.16258139 H 25.37858549 34.22272541 28.19756816 H 23.62966352 34.39926736 28.14254954 C 24.43274519 32.83747723 26.84163609 C 24.91169047 33.81491748 25.74752068 H 24.26625643 34.70496534 25.71674843 H 24.88002635 33.35731960 24.75061844 H 25.94195965 34.15172645 25.93382752 NAME = C10H18N2O5S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C10H18N2O5S/c1-7(13)18-10(2,6-11-9(15)16-4)8(14)12(3)17-5/h6H2,1-5H3,(H,11,15)/t10-/m0/s1 # SMILES : COC(=O)NC[C@@](C(=O)N(OC)C)(SC(=O)C)C # Smarts: Unknown # Reference code: WEGNIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.80966403 19.70098929 27.22969156 O 17.75024181 18.73316408 29.68456054 C 17.15630760 19.46741581 28.92296283 H 16.05618596 18.01004705 27.80352184 H 15.07473861 19.15725842 28.75748763 S 17.59242640 21.19004306 28.65554778 O 14.67355521 22.93598398 31.56278254 N 16.80936078 22.30029993 31.48669623 O 15.15120099 20.74231182 31.09493859 C 18.74253917 21.53365369 30.05587464 C 17.94877706 21.41491354 31.39379618 C 15.51996370 21.87599627 31.35320755 C 13.27940175 22.61104647 31.45023698 H 16.93893487 23.26541156 31.76245015 H 18.38749743 23.67492400 29.82605186 H 18.64420710 21.62410245 32.21564023 H 17.59790405 20.38582376 31.51852071 H 12.74643716 23.54370902 31.65766821 H 12.99559667 21.83972810 32.17742951 H 13.04060416 22.25367675 30.44017095 C 20.26017339 20.20193343 26.77251450 H 19.38670808 19.56894188 26.97414500 H 21.12439210 19.58150527 26.49068231 O 20.31973327 20.19758212 31.29204273 C 22.02700788 19.66215921 29.21558383 H 22.05069597 19.15951544 30.18578755 H 22.19594130 18.92454825 28.42148034 O 20.56059593 21.03604627 27.90188548 H 20.03430810 20.90135085 25.96019727 N 20.71276660 20.26310046 29.07047541 C 19.23597622 22.97826941 29.84694450 C 19.97283291 20.59953109 30.18445973 H 19.89821485 23.25765030 30.67863226 H 19.79061891 23.08180020 28.90890823 H 22.81423684 20.43036798 29.17806639 NAME = C11H10O2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H10O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b10-8- # SMILES : O=C1OCC/C/1=C/c1ccccc1 # Smarts: Unknown # Reference code: TIQNUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.20135584 18.69611110 22.22391490 H 21.25330211 19.09550681 22.58840841 C 22.20977800 17.52653442 21.47200092 H 21.27274459 17.01593863 21.25029118 O 26.42121198 20.91080784 23.29666109 C 24.10266793 21.48220997 23.90574791 C 25.59044115 21.52185622 23.93347781 C 23.25097664 20.59442260 23.33239201 C 23.39670455 19.38393690 22.53313403 C 23.42042933 17.01278173 21.00244448 H 23.43481993 16.09737379 20.41079964 C 24.61217944 17.68241202 21.29256811 H 25.55960880 17.28875097 20.92408652 C 24.61012596 18.85270148 22.04588712 H 25.54140676 19.37089975 22.26173463 O 25.98699444 22.46303924 24.85896472 C 24.84849684 22.98721202 25.57898501 H 25.02220476 24.05765649 25.73563951 H 24.80099315 22.48550514 26.55768309 C 23.63002733 22.67001159 24.70879967 H 23.40684826 23.51923328 24.04239881 H 22.72974263 22.46651459 25.30129316 NAME = C13H11NO2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H11NO2/c15-9-12-6-13(10-16)14(8-12)7-11-4-2-1-3-5-11/h1-6,8-10H,7H2 # SMILES : O=Cc1cc(cn1Cc1ccccc1)C=O # Smarts: Unknown # Reference code: TIQWOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.39653600 31.60069728 37.36490162 C 28.35019739 30.31993284 36.77033724 C 28.21524808 29.40059287 37.82117869 H 28.14961153 28.31893676 37.77629068 C 28.41758001 30.00115939 35.34829947 H 28.53202428 30.89178739 34.68029292 N 28.17528818 30.06596235 38.99408128 C 31.40041331 27.52105980 40.88201961 H 31.85713063 26.57867197 40.58024836 C 28.13540663 29.40761980 40.31522961 H 27.63264205 30.09149009 41.00499197 H 27.52117594 28.50601028 40.19620912 C 28.28950416 31.43742307 38.74526760 C 32.09326233 28.40201854 41.71462554 H 33.09486630 28.15018380 42.06282687 C 30.11787614 27.84429125 40.44016576 H 29.57879658 27.14766624 39.79538102 C 29.51567110 29.04944043 40.82200914 C 30.21370809 29.92595198 41.66147873 H 29.74535470 30.86322400 41.96129087 C 31.49662699 29.60205721 42.10459082 H 32.03106327 30.29009534 42.75955457 H 28.48161585 32.55494136 36.85301275 O 28.09017331 32.39027531 40.93848944 C 28.23770003 32.50163195 39.72459320 H 28.34055372 33.50960374 39.25401601 NAME = C16H12ClN3O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H12ClN3O/c17-13-6-7-15-14(8-13)12(9-18-15)10-19-20-16(21)11-4-2-1-3-5-11/h1-10,18H,(H,20,21)/b19-10+ # SMILES : Clc1ccc2c(c1)c(/C=N/NC(=O)c1ccccc1)c[nH]2 # Smarts: Unknown # Reference code: WENVUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.99944966 46.68017090 36.31677223 H 44.06220122 46.57299239 35.23406011 C 44.77188961 45.88142023 37.15241984 H 45.44772688 45.13854123 36.73412444 C 44.68771936 46.02906395 38.54961764 C 43.84929153 46.95503913 39.15590252 H 43.81075154 47.05694797 40.23681375 C 42.81567365 46.70165460 42.82814615 H 42.05935394 46.59531137 42.05405230 C 43.68490984 45.64554424 43.09702012 H 43.60428935 44.72204808 42.52415042 C 44.66359529 45.77480877 44.08414656 H 45.35177818 44.95262271 44.28055880 C 44.75561758 46.95727067 44.82173382 H 45.51359470 47.06013292 45.59814097 N 41.55525443 49.37723528 42.09625480 N 42.05355475 48.84575591 40.95736661 N 42.27775601 48.52216211 36.34342604 C 43.14956507 47.61201035 36.91410444 C 43.05670572 47.76175268 38.32427453 C 42.08307533 48.80177154 38.57535471 C 41.64205246 49.23078681 37.33130694 H 40.91204137 49.99483971 37.08580465 C 41.61530598 49.31519046 39.83466981 H 40.86369919 50.12395477 39.80714784 H 40.91474717 50.17891032 42.06256824 H 42.12741191 48.64483646 35.35141985 O 41.60336607 49.75258591 44.31367697 C 41.99107431 49.05941317 43.37454493 C 42.91240935 47.89621431 43.55693706 C 43.87668025 48.00753490 44.56857993 H 43.92217896 48.92874526 45.14802476 NAME = C19H17N3O3(3):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H17N3O3/c1-19(2,3)25-18(23)22-14-7-9-15(10-8-14)24-17-6-4-5-13(11-20)16(17)12-21/h4-10H,1-3H3,(H,22,23) # SMILES : N#Cc1c(cccc1C#N)Oc1ccc(cc1)NC(=O)OC(C)(C)C # Smarts: Unknown # Reference code: RAWBUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.81535251 20.83573423 36.36182139 C 24.99532077 22.86785032 35.69731812 H 24.10297747 23.18209263 35.16110619 O 28.35371583 21.55456301 37.78685815 C 27.29029926 22.03614964 37.09231628 C 26.13931683 21.21558250 37.08816409 C 24.99024674 21.64559150 36.38193410 C 26.15496969 19.97772166 37.78831671 C 30.56592671 22.07292906 36.98971205 H 30.45507260 21.30794826 36.22278600 N 26.16980250 18.96397506 38.36167591 N 33.11505952 24.45350814 38.17314637 H 33.82450085 24.17517886 37.50434643 C 26.14253576 23.65712868 35.71568960 H 26.15000203 24.60744817 35.18325261 C 27.28492207 23.25394004 36.40356055 H 28.17618608 23.87771035 36.41252741 C 29.51662995 22.33188598 37.86673240 C 31.74836353 22.79374205 37.11480538 H 32.57477661 22.59063357 36.43183577 C 31.89317756 23.77421019 38.11216384 H 37.34127934 25.94345463 38.84933147 H 36.72977006 27.14622512 37.68619189 O 34.77015305 25.81487658 38.70400579 O 32.79945677 25.96659977 39.89737419 C 30.82603155 24.01727810 38.99389591 H 30.93477250 24.76651802 39.77186358 C 29.64407728 23.29091123 38.86666851 H 28.81630122 23.46612429 39.55280859 C 33.49321800 25.47403107 39.02587913 C 35.47606764 26.89027319 39.44506938 C 35.62077467 26.50334463 40.91824785 H 34.65198430 26.48679419 41.42714972 H 36.26758024 27.23297787 41.42361058 H 36.08903561 25.51463083 41.01120908 C 34.74679125 28.22203160 39.25619759 H 34.60531270 28.43409263 38.18820577 H 35.35239524 29.03183940 39.68465945 H 33.77035058 28.21955805 39.75059420 C 36.83886362 26.91438679 38.75333435 H 37.47753415 27.68090501 39.21016078 NAME = C18H8O4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C18H8O4/c19-15-9-5-1-2-6-10(9)16(20)13(15)14-17(21)11-7-3-4-8-12(11)18(14)22/h1-8H # SMILES : O=C1C(=C2C(=O)c3c(C2=O)cccc3)C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: WEVSUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.99816429 54.50596473 50.87166612 O 50.44033074 52.96273042 53.61620682 O 49.85723788 54.49976848 51.29035936 H 50.66281954 54.42027132 46.14583689 H 49.57522439 54.12148050 48.38718802 H 50.38471812 53.25832213 56.54261022 C 52.50381104 54.12605935 52.92558764 C 53.80079478 54.18493146 53.71753722 C 53.39159006 54.11595872 55.14865366 C 52.04116051 53.74827313 55.24364397 C 51.47061911 53.55021171 53.88147795 C 52.29548304 54.56430507 51.66303465 C 53.32825073 55.14148035 50.70748611 C 52.75638578 54.94736152 49.34529930 C 53.36576010 55.14123287 48.10621487 C 52.59363271 54.93654964 46.96375599 C 51.23927824 54.56647702 47.05926765 C 51.40625955 54.57869615 49.44046568 O 54.94192138 54.18898138 53.29943308 H 53.03969796 55.06983911 45.97822016 C 54.17005360 54.30451617 56.28999316 C 53.55606035 54.13523627 57.53000543 C 52.20132117 53.76653042 57.62528181 C 51.43031425 53.55869321 56.48264929 H 55.22184767 54.57501092 56.20255700 H 54.13165573 54.28387511 58.44357991 H 51.75405294 53.63684217 58.61076238 O 54.35938659 55.72727079 50.97327216 H 54.41107102 55.44254804 48.04601652 NAME = C10H20O3Si2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C10H20O3Si2/c1-14(2,3)7-8(15(4,5)6)10(12)13-9(7)11/h7-8H,1-6H3/t7-,8-/m0/s1 # SMILES : O=C1OC(=O)[C@H]([C@@H]1[Si](C)(C)C)[Si](C)(C)C # Smarts: Unknown # Reference code: WEWLOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.17971424 26.00248877 23.47380242 H 8.42167137 25.89841415 24.26264718 H 8.70137944 25.81003726 22.50489767 H 9.48363988 22.77220399 22.86987817 H 9.31338086 22.87423105 24.63345786 H 9.52838939 27.04424313 23.47555775 H 15.67064092 26.22593805 20.21202133 H 14.66234953 24.87110987 19.66671071 Si 10.59888928 24.81417582 23.76654456 Si 14.77567675 24.96535603 22.15570105 O 11.82594540 23.39263122 20.58787471 O 13.41137727 21.93848570 21.30331668 C 13.09126313 24.07125097 22.47061816 C 11.87504007 24.99900144 22.32669058 C 11.26629499 24.60638054 21.01411977 C 12.85483456 22.99462081 21.45449612 C 10.01058051 23.03048200 23.79858784 C 11.52364941 25.25555306 25.34612300 C 14.74412050 25.67114778 20.41514029 C 14.89147811 26.33309915 23.44445460 C 16.16728234 23.72910439 22.37289962 H 13.20098068 23.59217117 23.45518331 H 12.10786254 26.07374200 22.28637119 H 10.84161618 22.32296799 23.92337740 H 12.35127191 24.56328488 25.55122863 H 10.84043728 25.21781494 26.20613772 H 11.93730436 26.27188225 25.29030602 H 13.90359352 26.36212971 20.26411438 H 14.82634742 25.92317735 24.46174249 H 16.04587837 22.87882935 21.68957765 H 16.19112980 23.33551614 23.39825940 H 17.13802133 24.20256534 22.16988645 H 15.85397824 26.85583462 23.35402210 H 14.09667968 27.08225322 23.32906585 NAME = C14H11Cl2N3O4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H11Cl2N3O4/c1-6(20)18-5-8-10(4-3-9(15)11(8)16)19-13(23-7(2)21)12(22)17-14(18)19/h3-4,13H,5H2,1-2H3/t13-/m0/s1 # SMILES : CC(=O)O[C@H]1C(=O)N=C2N1c1ccc(c(c1CN2C(=O)C)Cl)Cl # Smarts: Unknown # Reference code: WEZFOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.37678022 44.98147398 33.32534766 Cl 41.14677369 45.64951943 32.61879412 O 42.27082944 49.99569304 33.95853900 N 40.28421308 49.35477039 34.86062668 C 39.60730201 46.04626411 33.30032113 C 38.47427835 45.27422290 32.98933096 C 37.24594785 45.58867673 33.56998490 C 37.12199811 46.66107807 34.44665042 H 36.15378939 46.88963112 34.88862984 C 38.25219835 47.42580692 34.74641145 C 39.50154149 47.12458813 34.18479164 C 40.67586994 47.95246228 34.61648499 H 41.12288888 47.53807642 35.53731728 H 41.46448371 47.97516288 33.86048304 C 41.21322186 50.36234655 34.43643912 H 39.82540988 52.00653490 34.17595253 H 41.57993040 52.38611639 34.01281134 O 36.86671913 51.21089958 37.39851858 O 36.82676537 48.25536588 37.52757107 O 34.78874429 47.59607004 36.73777677 N 38.21330855 48.52683922 35.61633516 N 38.78941369 50.67737794 36.18284539 C 37.06213490 49.01241533 36.33872002 H 36.14947802 49.01720558 35.72591495 C 37.52586889 50.45388877 36.72015157 C 39.12789571 49.57119489 35.55804246 C 40.83160933 51.80885078 34.56300325 H 40.81403312 52.11380021 35.61597145 C 35.60798533 47.62248414 37.62941187 C 35.46330410 47.00467764 38.98901067 H 34.61209201 46.31945870 38.99260377 H 35.29062320 47.80330314 39.72368171 H 36.38281704 46.48460608 39.28114590 NAME = C24H18S2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C24H18S2/c1-25-23-19-11-15-7-3-5-9-17(15)13-21(19)24(26-2)22-14-18-10-6-4-8-16(18)12-20(22)23/h3-14H,1-2H3 # SMILES : CSc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)SC # Smarts: Unknown # Reference code: REHYOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.28452874 34.22984869 32.81805074 C 25.56881698 34.83583570 33.87960705 C 24.83686383 33.01325043 35.81712717 H 23.79441835 33.33244513 35.70173313 H 25.06260326 32.20104747 35.11623922 H 24.99859892 32.66324223 36.84375909 C 27.69184958 33.02988088 30.64180577 C 25.95035352 34.57045497 31.43663899 C 26.67785860 33.94907352 30.39800898 H 26.41340712 34.19953735 29.37087458 C 27.31694272 33.29392959 33.04690735 H 27.56698348 33.05438235 34.08022628 C 21.07215139 38.84279865 35.19885967 H 20.52234551 39.31497093 36.01298690 C 20.74332785 39.17335222 33.84852374 H 19.94696751 39.89157611 33.65361252 C 22.46634615 37.65199681 33.04553897 C 22.06692181 37.94255110 35.47266199 H 22.32010470 37.68903567 36.50302194 C 21.41879549 38.59646405 32.80646120 H 21.16901117 38.84686660 31.77451904 S 24.51565173 35.92778295 29.48994718 C 24.20503365 36.11415135 32.23929639 C 24.92074544 35.50816426 31.17774041 C 25.65269936 37.33074908 29.24022115 H 26.69514471 37.01155399 29.35561527 H 25.42696016 38.14295204 29.94110917 H 25.49096454 37.68075751 28.21358927 C 22.79771255 37.31411931 34.41554102 C 24.53920877 35.77354504 33.62070817 C 23.81170347 36.39492664 34.65933801 H 24.07615478 36.14446284 35.68647250 C 23.17261980 37.05007046 32.01043952 H 22.92257924 37.28961769 30.97712056 C 29.41741065 31.50120156 29.85848689 H 29.96721644 31.02902927 29.04435961 C 29.74623447 31.17064795 31.20882272 H 30.54259485 30.45242406 31.40373386 C 28.02321626 32.69200330 32.01180776 C 28.42264017 32.40144910 29.58468472 H 28.16945714 32.65496451 28.55432481 C 29.07076701 31.74753609 32.25088537 H 29.32055148 31.49713355 33.28282751 NAME = C5N6O5:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5N6O5/c6-1-2-4(9-15-7-2)14-5-3(11(12)13)8-16-10-5 # SMILES : N#Cc1nonc1Oc1nonc1N(=O)=O # Smarts: Unknown # Reference code: EJEGOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.72589141 14.93003106 25.32276744 C 34.95664666 15.96404833 25.90897729 N 34.30909442 15.83390940 27.05205794 O 33.69886198 17.03717877 27.26076803 C 34.72460540 17.28976856 25.41950227 O 35.26643322 17.73012438 24.26236808 C 35.02511847 18.96402308 23.77629343 N 34.24240256 19.87700084 24.30090547 O 34.32718163 20.94373816 23.41300688 N 35.14039834 20.68030802 22.35434435 C 35.58246804 19.46647885 22.56060137 N 36.52763125 18.83039833 21.63758536 O 36.64024018 19.31930116 20.52293230 O 37.12460898 17.85477684 22.09242477 N 33.95318519 17.94734057 26.24817839 NAME = C15H21N3O3S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H21N3O3S/c1-14(2)12(18(5)11-9-7-6-8-10-11)17-22(20,21)15(3,4)13(19)16-14/h6-10H,1-5H3,(H,16,19) # SMILES : CN(C1=NS(=O)(=O)C(C(=O)NC1(C)C)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: RELZEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.79917542 17.02624349 23.66207431 O 21.00896278 21.74231370 24.58923609 N 22.20249685 17.50424405 23.48838548 C 21.41450108 20.62544864 24.27352049 C 20.42621783 19.61187159 23.67854194 C 20.50074866 19.68609541 22.14214743 C 19.00429599 19.91335997 24.17219194 H 22.76250039 17.03847493 21.16263461 H 21.51775028 19.52967048 21.76448413 H 19.83789490 18.93400683 21.69768838 H 20.16746378 20.68289636 21.82474485 H 18.29464140 19.22131711 23.70594482 H 18.93191660 19.81797672 25.26143392 H 18.74752509 20.94338351 23.90374529 O 20.93996782 17.91889861 25.69174577 N 24.24249146 17.60035286 22.55629995 N 22.77472734 20.40228744 24.31364588 C 23.35796587 18.09895295 23.49498238 C 23.77411322 19.29499957 24.39391604 C 23.69439232 16.64500639 21.57903084 C 25.64712065 17.41590719 22.79711132 C 26.07638495 16.68792426 23.91111944 C 27.44060172 16.48915687 24.12817678 C 28.37448719 16.98806324 23.21983573 C 27.94019434 17.67922875 22.08499408 C 26.58075286 17.89126013 21.87028127 C 25.07747946 19.99727359 23.96262962 H 23.19503798 21.26664426 24.65295014 H 25.33822573 16.27635632 24.59878477 H 27.77138796 15.93174278 25.00412069 H 29.43917930 16.83112412 23.38897218 H 28.66582104 18.06363859 21.36875431 H 26.23343220 18.44991594 21.00134967 H 24.44187676 16.51000006 20.79050158 H 23.47435897 15.67238972 22.04359170 H 25.06227465 20.27192799 22.90166520 H 25.17793169 20.91984764 24.55156003 H 25.96549312 19.39648820 24.16928522 C 23.92857561 18.81540949 25.85540913 H 24.18246515 19.67800743 26.48628457 H 23.00358773 18.36656415 26.22702846 H 24.74599388 18.08802489 25.93472781 NAME = C12H7N5O8:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H7N5O8/c18-14(19)7-1-3-9(11(5-7)16(22)23)13-10-4-2-8(15(20)21)6-12(10)17(24)25/h1-6,13H # SMILES : O=N(=O)c1cc(ccc1Nc1ccc(cc1N(=O)=O)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: WINJAF01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.44325616 24.02357982 28.58976600 O 10.74731969 26.68808897 36.08691357 O 18.85574074 29.57319546 30.85379982 O 19.07880499 25.47247256 28.43713789 N 10.76418288 27.80057251 35.55510056 N 17.63354116 29.51223289 30.94875768 N 17.96213944 25.11900756 28.81678388 N 14.93370211 28.82135584 31.85563124 C 13.91102747 28.56436226 32.74286044 C 12.91439636 29.53964984 33.03265580 C 11.88880889 29.28566121 33.93744086 C 11.84682337 28.06550768 34.58852262 C 12.81928712 27.08908730 34.35622798 C 13.82886892 27.34034443 33.44743914 C 15.67451603 27.91282421 31.13099133 C 16.98407008 28.22326186 30.66524806 C 17.72810521 27.31139199 29.92379721 C 17.17587657 26.08173778 29.61152207 C 15.88370944 25.74467840 30.02344751 C 15.15300536 26.64810660 30.77063424 H 15.17385657 29.81316923 31.71780354 H 11.13188375 30.04334056 34.12313045 H 12.77808270 26.15352713 34.90947576 H 14.60720717 26.59584610 33.29782192 H 18.73256142 27.57037643 29.59899295 H 15.46502779 24.78392602 29.73237655 H 14.13324902 26.40071207 31.05592082 O 13.95773783 31.27197006 31.88669379 O 11.84389077 31.49020744 32.39197223 O 16.90496041 30.46962486 31.25684805 N 12.89816525 30.86174631 32.38818258 NAME = C11H14N2SSi:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H14N2SSi/c1-15(2)7-13-10-6-4-3-5-9(10)12-11(13)14-8-15/h3-6H,7-8H2,1-2H3 # SMILES : C[Si]1(C)CSc2n(C1)c1ccccc1n2 # Smarts: Unknown # Reference code: TITDAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.03749899 23.83950736 31.30129987 C 17.32759735 22.10395526 30.07592058 C 17.20089888 20.91514004 29.34883855 H 16.25889835 20.36819567 29.34846653 S 16.18396510 24.90763226 32.40035170 C 18.30932857 20.46617419 28.63320506 C 19.52265463 21.17850020 28.63194449 H 20.36611439 20.79595286 28.05787679 H 18.23771040 19.54308004 28.05828951 N 18.36140846 23.91592275 30.88099175 C 19.66934998 22.36708603 29.34982466 C 18.55844566 22.80448787 30.06947724 H 20.60978518 22.91789137 29.34085245 H 20.33425704 24.41154251 31.33244157 H 18.72053466 24.26444084 34.30728589 Si 18.99911883 26.06502449 32.61421137 C 17.16346636 26.44817464 32.40920046 C 19.31517522 25.18427382 34.23741271 C 19.37811488 24.92471437 31.14181231 C 20.05305968 27.60982451 32.43791228 H 19.83438145 28.13984461 31.50113558 H 20.37641495 24.91658735 34.33296612 H 19.53080973 25.54005594 30.23776970 H 19.87073222 28.30310427 33.27035729 H 19.05107253 25.82465878 35.09024514 H 21.12305072 27.35883264 32.44368445 H 16.77341311 27.00762988 33.27062819 H 16.95446216 27.03677632 31.50447087 NAME = C16H16N2O2S2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H16N2O2S2/c19-18-14-6-2-4-8-16(14)22-12-10-20-9-11-21-15-7-3-1-5-13(15)17-18/h1-8H,9-12H2 # SMILES : [O]N1[N]c2ccccc2SCCOCCSc2c1cccc2 # Smarts: Unknown # Reference code: WIQLIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.14386390 21.05840481 15.89398644 H 22.27497655 21.31778675 16.49804530 H 23.38931049 23.04860036 15.08046392 H 27.92184405 12.80245400 14.98651688 S 26.84459382 20.18360419 13.34529779 S 23.65394040 14.93922689 13.76715120 O 25.62056615 16.65333311 11.87328758 O 23.71299354 16.93621560 16.14312171 N 24.83691966 17.09308952 15.60124812 N 25.38740066 18.15329374 15.12897027 C 26.89328691 18.48519427 12.68400677 C 25.63457789 18.07795738 11.92989038 C 24.41792399 16.11683840 11.34524735 C 24.13360166 14.77658416 12.00460007 C 25.22380732 14.86135612 14.59635364 C 25.66676984 15.90140119 15.42743265 C 24.75717748 19.39149608 15.14727677 C 25.38125353 20.37908788 14.32617702 C 24.86127567 21.68078641 14.31539258 C 23.61888800 19.75252287 15.90550034 C 26.06251083 13.74552454 14.46082188 C 27.29264366 13.68347096 15.11026915 C 27.71011894 14.73462905 15.92963940 C 26.89246198 15.85045941 16.08615369 H 27.08581677 17.77284515 13.48911172 H 27.76665801 18.51411378 12.01717116 H 25.62128632 18.51998183 10.91617332 H 24.73387500 18.43045059 12.46160100 H 23.57376945 16.80350704 11.53371171 H 24.50489502 15.98170983 10.24800369 H 24.99242909 14.10014158 11.91134880 H 23.27436354 14.29585981 11.51655687 H 23.13210027 18.99280917 16.50681743 H 25.73407856 12.91329718 13.83883162 H 28.66703781 14.68598533 16.44740924 H 27.19708520 16.69423280 16.70328002 H 25.32635975 22.42368510 13.66732118 NAME = C10H16N2O5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C10H16N2O5/c1-10(2)8(15)11-12(9(10)16)7-3-5(13)6(14)4-17-7/h5-7,13-14H,3-4H2,1-2H3,(H,11,15)/t5-,6+,7-/m0/s1 # SMILES : O[C@H]1C[C@H](OC[C@H]1O)N1NC(=O)C(C1=O)(C)C # Smarts: Unknown # Reference code: WIRZUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.18137063 39.77240056 43.53575914 O 38.37618075 39.95607874 46.72969370 C 38.94378896 41.17425030 44.69376301 H 37.64162591 39.73635186 46.12795961 O 37.28889294 46.40460420 48.61856341 N 38.09174973 44.71528753 47.27074366 C 38.19395264 45.90489388 47.97322160 C 38.45901783 42.55306952 45.13109494 H 37.17852003 44.46084820 46.89983796 H 38.19270660 43.15533086 44.25247336 H 37.56257993 42.42634614 45.75562225 H 38.99009811 48.04362664 46.40506921 H 39.14936243 48.52648554 48.10802822 O 39.91605781 42.47798849 47.08334060 C 39.45482229 40.36339581 45.89994802 C 40.43367308 41.20106559 46.72159968 H 39.77220866 41.29051190 43.97148361 H 40.00983267 39.47780345 45.52425788 H 40.65697935 40.68850470 47.66473800 H 41.37731168 41.31630891 46.15224293 O 41.27259211 45.54139794 46.15941649 N 39.18408858 44.57018931 46.37310608 C 39.61315907 46.44014684 47.75825106 C 40.16783662 45.51738690 46.67198490 C 40.45048240 46.24366981 49.03850958 C 39.58773908 47.90761900 47.31566787 C 39.55785172 43.24791587 45.93631014 H 40.45173830 43.42196358 45.30768263 H 41.47969262 46.57929739 48.86028666 H 40.61006236 48.24970426 47.11237151 H 40.01168593 46.83111964 49.85473875 H 40.47654620 45.18898471 49.34154831 NAME = C15H15NO4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H15NO4/c1-15(2)18-9-11(20-15)8-12-14(17)19-13(16-12)10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3/b12-8-/t11-/m0/s1 # SMILES : O=C1OC(=N/C/1=C\[C@H]1COC(O1)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: WISFEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.59849736 18.51490903 23.68863580 H 18.65026369 17.95466201 23.77575495 H 19.74146665 18.82009741 22.64536112 H 20.50849574 15.71056710 25.94701980 H 18.61515018 20.04650485 24.92520248 C 20.03906601 16.67423940 26.18112364 H 18.99722684 16.65393886 25.83837786 O 20.02499688 24.33048887 23.65934962 N 18.75570997 22.55597025 24.31669381 C 18.79816420 23.82653466 24.05193581 C 17.69135817 24.76744934 24.12787392 C 17.87073823 26.12341425 23.80656894 H 18.85229034 26.47616994 23.49560825 C 16.79470165 27.00392669 23.88858523 H 16.93665291 28.05496002 23.63888457 C 15.53901373 26.54311966 24.28931567 H 14.69950233 27.23530435 24.35263725 C 15.35769591 25.19334389 24.61008633 H 14.37777006 24.83423828 24.92342456 C 16.42510081 24.30714330 24.53099628 H 16.30384966 23.25357605 24.77764303 O 20.16850507 19.06580250 25.87285662 C 20.48978374 20.81675075 24.25489382 H 21.54280531 20.61203662 24.05298505 C 19.62342846 19.68188716 24.69093014 C 20.80475615 17.81430634 25.50829000 C 22.27694137 17.84765230 25.88902060 H 22.38262753 17.95681297 26.97504518 H 22.77122004 18.69345935 25.39826214 H 22.77166652 16.91874464 25.57889162 H 20.03752982 16.81288846 27.26927169 O 22.06902358 23.32709362 23.37847651 C 20.05206945 22.08683221 24.10623310 C 20.91037405 23.22303222 23.67493370 NAME = C6H18S4Si4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C6H18S4Si4/c1-11(2)7-13(5)9-12(3,4)10-14(13,6)8-11/h1-6H3/t13-,14+ # SMILES : C[Si@]12S[Si](S[Si@]2(C)S[Si](S1)(C)C)(C)C # Smarts: Unknown # Reference code: WIWWAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 151, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.34713935 17.77737500 25.62846854 H 22.32653289 16.88714454 27.17361748 H 22.32653289 18.66760546 27.17361748 S 25.24358865 15.99457812 25.65349285 S 25.24358866 19.56017188 25.65349285 S 28.54425465 15.98878716 26.99642899 S 28.54425465 19.56596285 26.99642900 Si 27.28915903 16.58724367 25.33442529 Si 27.28915903 18.96750633 25.33442529 Si 24.58912029 17.77737500 26.71353744 Si 29.76652379 17.77737500 27.06109513 C 27.87196548 15.78064390 23.73824024 C 27.87196548 19.77410610 23.73824024 H 27.78880371 14.68814945 23.80847366 H 27.26279413 16.12580018 22.89257454 H 27.26279413 19.42894982 22.89257454 H 28.92354946 16.03370838 23.55035966 H 28.92354946 19.52104162 23.55035966 C 30.99308516 17.77737500 25.63654448 H 30.48787599 17.77737500 24.66210830 H 31.62958672 16.88328790 25.68847199 H 31.62958672 18.67146210 25.68847199 C 25.22448669 17.77737500 28.47440500 H 24.86186795 16.88261599 28.99890305 H 24.86186795 18.67213401 28.99890305 H 26.32044765 17.77737500 28.50674982 C 30.66166848 17.77737500 28.70698457 H 29.94967284 17.77737500 29.54112333 H 31.29914118 16.88657887 28.79010464 H 31.29914118 18.66817113 28.79010464 H 27.78880371 20.86660055 23.80847366 NAME = C6H6O4:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C6H6O4/c7-4-6(2-1-3-6)5(8)10-9-4/h1-3H2 # SMILES : O=C1OOC(=O)C21CCC2 # Smarts: Unknown # Reference code: OPUSAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.65456182 10.74150000 14.97799072 O 11.34808655 10.74150000 12.77052785 C 13.97545136 10.74150000 15.16204756 C 13.63482072 10.74150000 13.70305761 C 14.30708908 9.65766306 12.78836393 C 14.30708908 11.82533694 12.78836393 H 15.21828234 9.28774578 13.27361181 H 15.21828234 12.19525422 13.27361181 H 13.66398229 8.81511195 12.51276141 C 14.58632567 10.74150000 11.72043199 H 15.58138786 10.74150000 11.26335559 H 13.82789792 10.74150000 10.92987356 O 12.81519726 10.74150000 15.91253647 O 15.03782299 10.74150000 15.72705922 H 13.66398229 12.66788805 12.51276141 NAME = C15H19NO2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H19NO2/c17-14(16-8-4-5-9-16)12-10-15(18,11-12)13-6-2-1-3-7-13/h1-3,6-7,12,18H,4-5,8-11H2/t12-,15+ # SMILES : O=C(N1CCCC1)[C@@H]1C[C@@](C1)(O)c1ccccc1 # Smarts: Unknown # Reference code: WIZSAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.68220608 25.80636238 19.96382750 H 12.98103420 26.06092816 20.76788707 H 13.38771584 24.85277312 19.50967201 C 15.43490170 26.65015569 18.99656663 H 15.79259556 26.00954098 18.18180810 H 16.06590500 27.54416426 19.06548384 C 13.89640971 26.95192261 18.90697130 O 13.57630621 28.22476497 19.42875547 H 14.09274402 28.31181884 20.26781568 C 13.22695494 26.78667301 17.56298401 C 13.37971365 25.60552580 16.82094516 H 13.98970892 24.78781406 17.20988648 C 12.76249286 25.45146873 15.58074759 H 12.89595919 24.52503256 15.02146945 C 11.97646342 26.48005909 15.05678840 H 11.49239811 26.36188682 14.08726271 C 11.81759655 27.65837734 15.78611889 H 11.20624707 28.46828901 15.38671657 C 12.43704968 27.81139420 17.02792583 H 12.31730657 28.72867006 17.59984841 H 15.69568551 23.92655755 22.35875156 H 17.58359881 23.60105991 24.32254342 H 17.38693639 24.38758127 22.04268589 C 15.50372467 26.63161556 21.55941060 H 15.69396435 24.85338095 20.32088441 N 16.11554633 26.00418525 22.59432121 C 16.50978780 24.58815867 22.68051986 C 16.85467460 24.40456219 24.16367895 H 15.94667029 24.15017696 24.72964286 C 17.36655471 25.78963751 24.58151464 H 17.33706496 25.95186964 25.66521681 H 18.40675260 25.92652664 24.25101708 C 16.44238840 26.74502386 23.82354001 H 15.52126606 26.96298197 24.38822236 H 16.90179367 27.70760393 23.56954067 O 15.18391677 27.83257988 21.65471475 NAME = C16H17NO(3):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H17NO/c1-12-8-9-16(18)15(10-12)11-17-13(2)14-6-4-3-5-7-14/h3-11,13,18H,1-2H3/b17-11+/t13-/m1/s1 # SMILES : Cc1ccc(c(c1)/C=N/[C@@H](c1ccccc1)C)O # Smarts: Unknown # Reference code: WIZTUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.65733529 39.12997026 20.20368383 H 24.26040589 40.03603491 19.99791575 C 22.20014557 39.55695370 20.44110461 H 22.13676420 40.25619360 21.28520868 H 21.57729305 38.68209672 20.66837081 H 21.79650937 40.04440035 19.54454474 C 23.77600205 38.21423142 18.99474438 C 23.39222904 36.86846299 19.05657682 H 23.03581700 36.44980096 19.99756516 C 23.47571627 36.05614005 17.92637321 C 23.94145999 36.57666207 16.71687217 H 24.00769063 35.93962190 15.83502429 C 24.32735463 37.91540726 16.64684228 H 24.69816079 38.33049143 15.70946821 C 24.24695055 38.72548952 17.78098984 H 24.55676673 39.77076662 17.72380555 H 23.86165096 37.17448215 22.35485531 N 24.16405512 38.46806808 21.39863200 C 25.17945359 38.96702672 22.01809886 H 25.66878820 39.88797699 21.65048307 O 24.08383857 36.59364779 23.16508735 C 25.14641264 37.17368678 23.74261214 C 25.70474567 36.60885703 24.89982754 H 25.25674783 35.70192874 25.30411788 C 26.80308717 37.20138830 25.50647504 H 27.21904176 36.74232018 26.40559827 C 27.39832003 38.37518827 25.00044838 C 26.84100255 38.93001882 23.85486040 H 27.27227806 39.83961658 23.42906326 C 25.72704701 38.35811764 23.20954096 C 28.59050903 38.99225646 25.68339974 H 28.92380851 39.89860890 25.16292313 H 29.44083056 38.29546411 25.71693571 H 28.36062851 39.26985756 26.72252250 NAME = C16H13BrO3(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H13BrO3/c1-9-12(7-15(18)19-2)16-11-6-4-3-5-10(11)13(17)8-14(16)20-9/h3-6,8H,7H2,1-2H3 # SMILES : COC(=O)Cc1c(C)oc2c1c1ccccc1c(c2)Br # Smarts: Unknown # Reference code: WOBBAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.96673839 28.38639890 33.47761139 H 30.04818487 28.49514092 33.50318222 C 28.29432379 27.53237164 34.32245996 C 26.87056393 27.38303120 34.30608779 C 26.18699563 26.50902554 35.18654038 H 26.77217048 25.92790335 35.89683712 C 24.81354174 26.38794388 35.15907067 H 24.31520996 25.70794469 35.84945594 C 24.05762575 27.14504544 34.24413427 H 22.97158891 27.05460680 34.22605361 C 24.68748128 28.00656859 33.36847612 H 24.08118824 28.58693102 32.67756884 C 26.09605340 28.15510719 33.36005177 O 28.69045092 30.00278014 31.67192613 O 22.99401243 30.80390804 31.87508773 C 26.43843834 29.94192439 31.40742904 C 27.61150429 30.50128989 30.97206340 C 25.07782024 30.26237024 30.87443017 H 24.48995368 29.35627091 30.68329470 H 25.16904432 30.78050773 29.90755568 C 24.29053456 31.20279080 31.78055132 C 27.93567863 31.51982294 29.94682715 H 28.68241279 31.14229082 29.23393877 H 28.34714601 32.42731661 30.41227036 H 27.03871599 31.80974924 29.38928083 O 24.73919194 32.18523082 32.32786635 C 28.18302171 29.11406002 32.57721277 C 26.79535546 29.03227159 32.47376157 C 22.15729362 31.64228908 32.70083135 H 22.53180371 31.65761871 33.73167067 H 21.16199595 31.19194313 32.65828799 H 22.13566441 32.66769712 32.31229867 NAME = C13H16O3S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H16O3S/c1-9-8-12(13(9)10(2)14)17(15,16)11-6-4-3-5-7-11/h3-7,9,12-13H,8H2,1-2H3/t9-,12+,13-/m1/s1 # SMILES : C[C@@H]1C[C@@H]([C@H]1C(=O)C)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: WOBGOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.01633021 21.16860906 21.86808887 C 31.02353225 19.67624436 20.97968490 H 30.45202775 21.70651205 22.72661327 H 31.86764007 21.42725152 20.02491156 H 33.06561211 20.41507980 22.66543666 H 28.56704932 21.99349840 20.77665166 H 31.63698861 18.95018215 20.42708378 H 30.85410677 19.27469605 21.98866123 H 30.05075995 19.73994557 20.47140936 C 32.48475734 22.51357098 22.40535083 C 31.06155893 22.15560445 21.92977826 S 32.60485302 22.84073808 24.17405272 O 31.80967557 24.02888508 24.45150617 O 32.33807921 21.59742779 24.88901042 C 30.29752327 23.22535256 21.17528335 O 30.87189268 24.16503919 20.65036022 C 28.80389940 23.02709858 21.06903772 H 32.86071101 23.40256069 21.88155782 H 28.37132795 23.73321633 20.35390919 H 28.35036632 23.18459384 22.05966480 H 33.96754974 21.19148545 21.32491343 H 37.31061936 21.75959114 25.07898684 H 34.87664211 21.21416517 24.86468858 C 34.33750867 23.24203551 24.38031261 C 34.75873773 24.55996462 24.18801750 C 36.11406473 24.86157121 24.31563055 C 37.02959723 23.85378382 24.62957983 C 36.59500651 22.54076790 24.82377618 C 35.24147760 22.22664450 24.69927879 H 34.02591243 25.33244738 23.95828726 H 36.45559041 25.88671422 24.17504696 H 38.08774443 24.09498306 24.72977728 NAME = C16H15NO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H15NO2/c18-11-14-15(12-7-3-1-4-8-12)19-16(17-14)13-9-5-2-6-10-13/h1-10,14-15,18H,11H2/t14-,15-/m0/s1 # SMILES : OC[C@@H]1N=C(O[C@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: WOBKED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.71419961 43.91281591 46.93507582 H 48.12759297 45.33521797 46.61423999 H 48.77805514 43.67632833 46.67057815 H 46.63418568 43.08147794 47.43421910 O 46.98162592 44.79273258 50.49227966 C 47.43571087 43.51474166 50.32346474 N 48.21058631 43.27131880 49.32749533 C 48.39793797 44.53414425 48.61009620 C 46.99335376 42.53733769 51.32591496 C 47.45370978 41.21350170 51.24810017 C 47.04131956 40.27615910 52.18953584 C 46.16908855 40.64894195 53.21717975 C 45.71096406 41.96481898 53.29893616 C 46.11935127 42.90905653 52.35796860 H 48.13497667 40.94316296 50.44273713 H 47.40123189 39.24948983 52.12497587 H 45.84783784 39.91251015 53.95380821 H 45.03140498 42.25798283 54.09886922 H 45.76499316 43.93651992 52.41463990 C 47.48012681 45.55745697 49.35397953 C 48.17370281 46.81253219 49.79942122 C 48.03889825 47.98013365 49.03975741 C 48.73556964 49.13836623 49.38759943 H 46.60445973 45.80295554 48.73432019 H 47.37816746 47.98179413 48.17098031 H 48.62110511 50.04075158 48.78699966 H 49.45736752 44.83657400 48.67801435 C 49.56520662 49.14359343 50.50938058 C 49.69576052 47.98455907 51.27860885 C 49.00896625 46.82460237 50.92424616 H 50.10403973 50.04897963 50.78808106 H 50.33661968 47.98495303 52.16045887 H 49.10981154 45.92364269 51.52951278 NAME = C15H18O4S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H18O4S/c1-9(2)18-14(16)8-13-15(20(4)17)11-7-10(3)5-6-12(11)19-13/h5-7,9H,8H2,1-4H3/t20-/m0/s1 # SMILES : CC(OC(=O)Cc1oc2c(c1[S@@](=O)C)cc(cc2)C)C # Smarts: Unknown # Reference code: WOGTAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.58780065 20.91845609 19.61682179 S 25.08228104 19.23653308 20.38795670 O 26.49979563 18.96949165 24.09595749 O 26.65283434 22.15886511 22.20685983 C 25.38633874 18.95226768 22.12325361 C 24.53422164 18.33126165 23.10950653 C 23.26126996 17.74249941 23.11104206 H 22.68953106 17.67080117 22.18675198 C 22.75585439 17.22722986 24.30567450 C 23.53334696 17.29996182 25.48422234 H 23.12438496 16.88989774 26.40866649 C 24.80512951 17.86834260 25.50681824 H 25.40090272 17.91312210 26.41689605 C 25.27390608 18.37487222 24.30320902 C 26.54592736 19.29848858 22.75938362 C 27.76950779 19.99860358 22.30080906 C 27.66663873 21.52151972 22.40722059 C 21.39194044 16.58674292 24.34948912 H 20.92327173 16.57867790 23.35828925 H 20.72004790 17.12327243 25.03519959 H 21.44971960 15.54698257 24.70222543 C 23.91557279 20.62137141 20.61979017 H 24.45938688 21.43587489 21.11354851 H 23.06203115 20.28663553 21.22009438 C 28.95723444 23.51468245 22.78838015 H 27.97196505 23.87583042 23.11363652 C 29.27825152 24.05996372 21.40447099 H 28.48603830 23.80970358 20.68854706 H 29.36384680 25.15415174 21.44469843 O 28.86924991 22.04735715 22.71772703 H 27.92986811 19.77617946 21.23370386 H 28.64940531 19.64667934 22.85206920 H 30.23101574 23.65450348 21.03776088 C 30.01739870 23.81891437 23.83188291 H 30.99400234 23.41660737 23.53040027 H 29.74793147 23.38651342 24.80333293 H 30.11773595 24.90518408 23.95580512 NAME = C13H17NO(3):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H17NO/c1-14-8-7-13(12(9-14)10-15)11-5-3-2-4-6-11/h2-7,12,15H,8-10H2,1H3/t12-/m1/s1 # SMILES : OC[C@H]1CN(C)CC=C1c1ccccc1 # Smarts: Unknown # Reference code: WOKJUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.52435016 27.73562377 34.31139421 C 36.22938955 26.94989390 34.35711450 C 35.08259817 27.74250106 33.72256043 C 38.80321200 27.02329806 34.53980687 C 39.84340650 27.63054115 35.26718599 C 41.05903785 26.98051863 35.46871504 C 41.26419539 25.69728019 34.95785819 C 40.23782635 25.07305650 34.24724695 C 39.02237258 25.72507195 34.04547060 C 35.90813432 26.52487288 35.79293272 H 34.55984093 25.38152812 36.64986062 H 36.34959896 26.02066769 33.77583500 H 35.19732447 27.73629352 32.61432938 H 34.12944653 27.24842871 33.95358260 H 39.67989825 28.61761604 35.70011795 H 41.84545124 27.47266667 36.04163476 H 40.38415354 24.07092232 33.84354059 H 38.23985649 25.22200817 33.47791570 H 35.60665161 27.41717901 36.36746307 H 36.80909991 26.09272752 36.26082834 H 42.21217876 25.18476082 35.12030230 N 35.04498495 29.09890891 34.25610679 C 36.23429079 29.84476249 33.87983837 C 37.49241848 29.05897658 34.06696505 C 33.82729805 29.80901748 33.91255287 H 36.28063530 30.76461512 34.48792431 H 36.18466780 30.19344307 32.81667976 H 38.42556491 29.61667730 33.96483847 H 33.70564340 29.96577236 32.81716356 H 33.82294792 30.79630232 34.39537213 H 32.95654133 29.24736818 34.27531596 NAME = C20H14N4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H14N4/c1-3-9-22-17(5-1)19-13-16(15-7-11-21-12-8-15)14-20(24-19)18-6-2-4-10-23-18/h1-14H # SMILES : n1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: WOMWUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.28932332 29.15817094 24.29981342 C 21.00312264 31.25411426 23.34969991 C 20.95302493 29.85208712 23.35531965 C 21.64246827 29.06063458 22.29993819 C 21.61813314 27.66113368 22.33737956 C 21.16463088 24.72438851 21.77404076 C 21.21460615 23.33184813 21.75160153 H 21.55627896 31.75954451 22.56139782 H 21.10273617 27.17221772 23.16112043 H 20.25909794 25.23083560 22.10742188 C 19.66155241 29.84522692 25.25820848 C 19.65478226 31.23946697 25.33442645 C 20.34352785 31.95391522 24.35436711 H 19.13446059 29.24807391 26.00678645 H 19.12424691 31.74496832 26.14043734 H 20.36659103 33.04372419 24.37415733 N 22.27700001 22.62641980 21.33757501 H 24.20280333 22.74863887 20.59388733 N 24.26467669 29.15817093 18.37533658 C 24.89244759 29.84522692 17.41694152 C 24.89921774 31.23946697 17.34072355 C 24.21047215 31.95391521 18.32078289 C 23.55087736 31.25411426 19.32545009 C 23.60097507 29.85208712 19.31983035 N 22.27700000 29.74807965 21.33757500 C 22.91153173 29.06063458 20.37521181 C 22.93586685 27.66113368 20.33777043 C 22.27699999 26.93741270 21.33757500 C 22.27700000 25.45803645 21.33757500 C 23.38936911 24.72438852 20.90110925 C 23.33939386 23.33184814 20.92354848 H 25.41953942 29.24807391 16.66836355 H 25.42975310 31.74496832 16.53471266 H 24.18740897 33.04372419 18.30099267 H 22.99772104 31.75954451 20.11375218 H 23.45126381 27.17221771 19.51402956 H 24.29490205 25.23083562 20.56772812 NAME = C15H14N2O5S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H14N2O5S/c18-17(19)12-1-3-14(4-2-12)23(20,21)16-8-7-15-6-5-13(22-15)9-11(15)10-16/h1-6,10,13H,7-9H2/t13-,15-/m0/s1 # SMILES : O=N(=O)c1ccc(cc1)S(=O)(=O)N1CC[C@]23C(=C1)C[C@@H](O3)C=C2 # Smarts: Unknown # Reference code: WUKVAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.67108463 26.55555845 18.09298985 H 18.09030975 27.09067691 17.33745216 C 18.19529388 25.17541229 18.51902281 H 17.15960938 24.84936757 18.56562432 H 19.37017039 23.57387227 19.44428095 H 21.99597042 24.17540596 18.11791130 O 18.45755453 22.55974242 25.94780816 O 19.80607098 20.92421584 25.40968456 N 19.47379775 22.11067196 25.41535249 H 21.80624726 23.98517726 20.58424492 C 20.36481341 23.07301470 24.72301936 C 21.52612138 22.59765398 24.11739351 H 21.76283659 21.53771156 24.17140790 C 22.35725276 23.50110808 23.46187885 H 23.28020366 23.16935611 22.99015988 O 20.00428116 26.27884629 17.60648450 C 20.20483659 26.59145493 19.85725763 C 18.98454364 27.35649467 19.40814790 H 19.22008641 28.40138486 19.16436802 C 19.29278850 24.53951299 18.95008791 C 20.43725128 25.53720831 18.77447724 C 21.87735929 25.08648583 18.71893052 H 22.47252882 25.88218768 18.24986768 S 23.00874354 25.99318673 22.48078095 O 22.85716331 27.31264156 23.04956143 O 24.30208812 25.38388726 22.27059699 N 22.24638611 26.02233306 20.98384313 C 21.07846727 26.80776663 20.84719896 H 21.00353329 27.62522985 21.56061533 C 22.38040227 24.81915890 20.13930297 H 23.43744048 24.53646610 20.13169705 C 22.01139209 24.85682747 23.43110679 C 20.84528675 25.32292228 24.05037435 H 20.60701301 26.38439046 24.03266796 C 20.01240329 24.42165796 24.70435482 H 19.10105893 24.74326390 25.20269493 NAME = C14H18N2O3(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H18N2O3/c1-4-12(17)16-14(18)19-13(10(2)15(16)3)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3/t10-,13+/m0/s1 # SMILES : CCC(=O)N1C(=O)O[C@H]([C@@H](N1C)C)c1ccccc1 # Smarts: Unknown # Reference code: WUNGAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.78585920 24.48331554 31.41402316 H 41.37981382 25.14462806 29.87381511 H 39.63860659 24.94882514 30.13226008 H 38.13205754 25.40603334 31.81526604 H 41.06131296 25.92634230 36.89432092 O 39.67158069 28.90663115 30.77685400 C 39.66057282 29.15506755 32.12222127 N 39.84546561 28.01405182 32.94020393 N 39.65543121 26.73096349 32.37332481 C 40.54883305 26.62221447 31.21169685 H 41.55069906 26.85794060 31.60375994 C 40.17828358 27.68698222 30.15795650 H 39.33704805 27.31579812 29.55164801 C 41.32736991 28.02560418 29.24226125 C 42.36714158 28.85984196 29.67309148 H 42.31734069 29.32917108 30.65610934 C 43.45263667 29.11808571 28.83788855 C 43.51597571 28.54208354 27.56678985 H 44.36519614 28.74712259 26.91536391 C 42.48188466 27.71359220 27.13004193 H 42.51768704 27.27071784 26.13481759 C 41.39081512 27.46256500 27.96312679 H 40.57553596 26.82602069 27.61454939 C 38.23370661 26.44199729 32.15806108 H 37.71843564 26.53217813 33.12109448 H 37.73253363 27.11036005 31.43494955 O 39.46292453 30.27159271 32.52308393 H 44.25094383 29.77673645 29.17939371 C 40.38867324 28.08724277 34.25738856 O 40.75540965 29.13597127 34.74072654 C 40.47675766 26.75001844 34.98022639 H 39.48515221 26.27259380 34.97080376 H 41.11338816 26.07585405 34.38751107 C 41.00275252 26.90585315 36.40257421 H 40.35085085 27.55431174 37.00061277 H 42.00237217 27.35672688 36.41054048 NAME = C12H6Br6:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H6Br6/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15/h1-6H/b7-1-,8-2+,9-3-,10-4+,11-5-,12-6+ # SMILES : Br[CH]c1c([CH]Br)c([CH]Br)c(c(c1[CH]Br)[CH]Br)[CH]Br # Smarts: Unknown # Reference code: TIWKAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 187, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 15.82965772 24.87646953 25.25836652 Br 20.16319469 22.98103193 26.73658049 C 18.57383112 25.72757626 25.60960390 C 18.63246304 26.50440861 24.34424257 C 19.80209926 25.83751052 26.43865709 C 17.51625216 25.05327516 26.09118357 C 18.35765203 25.88748608 23.18278698 C 20.53310100 24.82358045 26.93127990 H 17.54569192 24.55342983 27.05540261 H 18.05664227 24.84422609 23.14485602 H 21.45099327 24.99540304 27.48660538 Br 23.08910031 28.85953050 25.69821276 Br 18.75556335 30.75496806 24.21999875 C 20.34492692 28.00842375 25.34697538 C 20.28629500 27.23159138 26.61233670 C 19.11665878 27.89848948 24.51792218 C 21.40250588 28.68272485 24.86539571 C 20.56110602 27.84851391 27.77379229 C 18.38565705 28.91241954 24.02529935 H 21.37306611 29.18257020 23.90117667 H 20.86211577 28.89177390 27.81172326 H 17.46776478 28.74059695 23.46997387 Br 20.44660868 27.08624619 29.49877973 NAME = C15H12N2O6:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H12N2O6/c18-12-10-3-1-2-4-11(10)13(19)16(12)9-5-8-6-15(8,17(21)22)14(20)23-7-9/h1-4,8-9H,5-7H2/t8-,9-,15-/m1/s1 # SMILES : O=N(=O)[C@@]12C[C@H]2C[C@H](COC1=O)N1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: WUWHIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.08611177 36.28740589 25.81082270 O 38.93454641 33.15202826 24.61564603 H 39.91170959 35.56161892 24.68454083 H 37.48420977 35.14108256 24.41480206 O 39.45713167 35.18740387 28.54720781 O 43.61044989 37.73238232 27.51365954 O 39.32197523 38.34336411 29.12114196 O 39.25098357 32.58713755 26.70743335 N 38.94679649 33.38868502 25.82166666 N 41.35214687 37.76656251 28.09594318 C 38.38561491 34.86341074 27.77804852 C 38.60809908 34.76487848 26.27200808 C 39.26973318 35.90175493 25.49985391 C 39.76261106 37.06980708 26.32118795 H 38.95554938 37.44518272 26.96387305 C 40.96252274 36.67836657 27.20311453 H 41.85426729 36.52623756 26.57351544 C 40.75597284 35.34167775 27.94186701 H 40.95774407 34.50152462 27.26484332 H 41.46144919 35.26869059 28.77670129 C 37.80682660 35.62423069 25.33436496 C 40.52018150 38.49321489 28.97998220 H 40.05217520 37.89716743 25.65855937 C 42.69698463 38.19691162 28.17116508 C 42.72096006 39.28531831 29.18397678 C 43.77893918 40.05573756 29.64615640 H 44.78764913 39.91112583 29.26127966 C 43.49482952 41.01884145 30.62230517 H 44.29846039 41.64284818 31.01231614 C 42.19294278 41.19405191 31.10855398 H 42.00527483 41.95126900 31.86933179 C 41.13170353 40.41272601 30.63428439 H 40.11558808 40.53990688 31.00569066 C 41.42287715 39.46072300 29.66781446 NAME = C12H13N3O2S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H13N3O2S/c1-2-15(11-5-3-7-13-9-11)18(16,17)12-6-4-8-14-10-12/h3-10H,2H2,1H3 # SMILES : CCN(S(=O)(=O)c1cccnc1)c1cccnc1 # Smarts: Unknown # Reference code: WUYQUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.20259684 19.56086665 20.94017876 O 11.99386645 20.50550467 23.14815693 N 7.73465205 20.79488293 19.15464160 N 9.99350442 21.51104870 21.99360966 C 9.24224635 21.72465365 20.79300268 C 8.46527335 20.68153416 20.26754834 H 8.45146754 19.71766134 20.77876652 C 12.49438091 21.83354278 20.93746120 C 7.74344218 21.97796770 18.52347639 H 7.13025766 22.04566600 17.62188035 C 12.50744033 21.83577357 19.54091440 H 11.94592034 21.08482059 18.98742708 H 8.15616132 21.75138062 23.99109364 C 9.24159992 22.95188148 20.12201754 H 9.83424548 23.78816302 20.49180576 C 9.93360222 22.55291416 23.04174984 H 10.31320983 23.52007421 22.66687801 H 10.61045992 22.22443653 23.83733381 C 8.47309782 23.08084978 18.96813733 H 8.44427204 24.02098498 18.41782712 H 13.31865020 22.85512414 17.81367786 C 8.51727702 22.70359391 23.58324494 H 7.81423380 23.03418854 22.80789240 H 8.50823448 23.45178240 24.38644955 N 13.95890313 23.73833587 21.02179528 C 13.23472618 22.79521307 21.63591664 H 13.25244889 22.78961323 22.72711533 C 13.26570501 22.81170377 18.90087313 C 13.96298203 23.73752027 19.68048576 H 14.56139450 24.51882002 19.20628026 NAME = C11H11FN4O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H11FN4O/c1-7-5-10(13)16(14-7)11(15-17)8-3-2-4-9(12)6-8/h2-6,17H,13H2,1H3/b15-11- # SMILES : O/N=C(\n1nc(cc1N)C)/c1cccc(c1)F # Smarts: Unknown # Reference code: TIXPOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 6.77106437 24.78396578 19.37862270 N 5.79940501 24.78666373 20.36356019 N 7.68972779 26.21989123 17.65955579 N 8.07413462 23.08024747 18.29997224 C 5.16435809 25.94450574 20.20728071 C 6.73648751 25.94197950 18.62286066 C 7.70139055 23.72846985 19.35645674 H 7.72921641 22.83527281 16.48519282 H 8.58406377 21.27193963 20.05578934 H 7.86860351 25.43628479 17.03097164 H 3.08882826 26.41664464 20.52113625 C 4.01669293 26.29049133 21.09678141 C 8.32439224 23.32950084 20.63596651 C 8.75418442 22.00926771 20.83707343 C 9.38144693 21.65193070 22.02774148 C 8.52000060 24.28535205 21.64344594 H 8.18653689 25.31348215 21.52350108 H 3.86329350 25.49398559 21.83331007 C 5.70557433 26.70701979 19.13970998 H 5.38833442 27.68233204 18.78824441 H 7.48969886 27.07399966 17.14981747 H 4.20005513 27.23249427 21.63269879 F 9.34134593 24.82455849 23.78781692 C 9.58739123 22.59553614 23.03633880 C 9.14865136 23.89616551 22.81586341 H 9.70671828 20.62348816 22.18133174 H 10.06778003 22.33742983 23.97848686 NAME = C14H11BrF4PS:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H11BrF4PS/c15-13(16,17)14(18,19)20(21,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,20H # SMILES : FC(P(c1ccccc1)(c1ccccc1)[S])(C(Br)(F)F)F # Smarts: Unknown # Reference code: XADSEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 32.31199859 40.65156084 28.69878210 F 33.20558253 37.48300439 27.70368361 F 31.96171941 37.07797512 30.99474806 F 30.88563777 37.64511743 29.17890740 H 32.66728772 41.35202115 31.33242327 C 31.95348353 36.98026893 29.64692236 P 33.63454631 39.45816225 29.47013318 F 34.31960482 36.81468115 29.48674785 C 35.30628692 39.59444988 28.74259850 C 35.39141599 39.80573695 27.35796990 H 34.47789026 39.89058555 26.77046345 C 36.63728575 39.92877860 26.74803067 H 36.69641484 40.08921504 25.67183293 C 37.80363272 39.85724583 27.51312329 H 38.77726434 39.96143412 27.03445699 C 37.72111909 39.66311086 28.89202015 H 38.62783985 39.62070804 29.49509199 C 36.47709299 39.52719176 29.50873221 H 36.42499276 39.38733636 30.58675730 C 33.80959484 39.53078016 31.28897006 C 34.50536558 38.57427555 32.04710290 H 34.95227396 37.70377236 31.57178940 C 34.60851682 38.72530408 33.42860367 H 35.14217482 37.97524938 34.01185702 C 34.02757857 39.82544206 34.06286489 H 34.11127998 39.93767107 35.14375960 C 33.33369184 40.77454289 33.31223747 H 32.87160550 41.63120568 33.80215554 C 33.22051498 40.62720975 31.93021193 C 33.26558755 37.58222935 29.06005477 NAME = C15H19NO3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H19NO3/c1-18-11-8-10-6-7-16-12(4-3-5-14(16)17)15(10)13(9-11)19-2/h8-9,12H,3-7H2,1-2H3/t12-/m0/s1 # SMILES : COc1cc(OC)c2c(c1)CCN1[C@H]2CCCC1=O # Smarts: Unknown # Reference code: XAFQIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 36.45428138 33.61462280 27.28849713 C 38.57320539 32.89327972 25.53116063 C 37.14581096 32.98919937 25.05270245 H 36.63004499 32.01892840 25.13506670 H 37.13115001 33.27024702 23.98991621 C 37.77970016 32.48078220 29.02842184 H 37.60098117 31.48572706 28.59000886 C 36.69036597 32.83187359 30.03447726 H 36.70762696 32.14281689 30.89100268 O 34.17657934 33.47623296 27.37487185 C 35.26875794 33.33696293 27.93081963 C 35.32535767 32.79513045 29.35253707 H 34.55709991 33.33387179 29.92237233 H 34.96399105 31.75707314 29.27415775 H 38.03811831 34.50044848 28.35886375 C 36.39436283 34.01821620 25.88985482 H 35.33458738 34.07945565 25.62359786 H 36.84817275 35.01605354 25.76693088 H 36.88774211 33.83743722 30.44020567 C 38.86704342 33.22594603 26.86354195 C 40.22480603 33.30400689 27.23474330 C 41.25243044 32.97653805 26.34324391 H 42.28871186 33.03190789 26.65962000 O 41.84774049 32.24591984 24.08917975 C 39.59022952 32.57230010 24.63123844 H 39.35749757 32.32444851 23.59606154 C 40.92383879 32.59148465 25.03774501 O 40.47192545 33.73636083 28.51390697 H 38.76670674 32.46207661 29.50212137 C 41.82305369 33.86555876 28.93715349 H 42.34791704 32.89684855 28.92323619 C 43.22222070 32.28055213 24.45206529 H 43.77409035 31.96833456 23.55989200 H 43.54233703 33.29588542 24.73779994 H 43.44320306 31.58286777 25.27620876 H 41.77722330 34.23485120 29.96667966 H 42.37556312 34.58923860 28.31697231 NAME = C17H17NO(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H17NO/c18-12-16(11-14-7-3-1-4-8-14)17(13-19)15-9-5-2-6-10-15/h1-10,16-17,19H,11,13H2/t16-,17+/m1/s1 # SMILES : N#C[C@H]([C@H](c1ccccc1)CO)Cc1ccccc1 # Smarts: Unknown # Reference code: XAGJAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.03515579 26.91038695 22.57358000 H 24.77705617 25.46686750 19.58534493 H 22.94196603 25.58473678 21.26480173 H 23.23867613 26.97065701 23.31533517 C 31.64713065 23.20291127 22.93562153 C 30.46693501 23.11484096 22.19453504 H 32.40984283 22.42963182 22.84509074 H 30.30325342 22.27042989 21.52472555 O 28.08996805 28.93180946 19.81837922 N 30.95325242 28.77618326 22.64883671 C 27.77006710 29.46939205 21.10597418 C 27.54896486 28.32155314 22.10148224 C 28.78668861 27.37288975 22.17747280 C 28.62746161 26.27354247 23.26337530 C 30.00405773 28.14535162 22.41802667 C 29.67823148 25.19629126 23.17431135 C 29.49212872 24.10470447 22.31449161 C 26.26926269 27.54808586 21.84308334 C 26.08938425 26.76600643 20.69140681 C 24.89998802 26.06683506 20.48723920 C 25.22656300 27.60821479 22.77664375 H 28.41251059 29.65403280 19.26087327 H 26.84875365 30.07606832 21.06180278 H 28.59006336 30.10812754 21.47432377 H 27.44768941 28.80420507 23.08721740 H 28.90730350 26.88551938 21.19779369 H 27.63111770 25.83125840 23.13205770 H 28.56807296 24.02982280 21.73727664 H 26.87849884 26.71639234 19.94264072 C 30.86558395 25.27335273 23.91310584 C 31.84321965 24.28468578 23.79507297 H 28.64339112 26.74942692 24.25447696 H 31.02907345 26.12022465 24.58076298 H 32.76186930 24.36117273 24.37673515 H 25.35342537 28.20808391 23.67974253 NAME = C10H18S4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H18S4/c1-2-6-12-9(11-5-1)10-13-7-3-4-8-14-10/h9-10H,1-8H2 # SMILES : C1CCSC(SC1)C1SCCCCS1 # Smarts: Unknown # Reference code: XAGRIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 28.53801023 24.22854662 26.20329402 C 30.31804382 24.17506479 25.85080061 H 30.49512968 23.09286850 25.77067831 C 28.12178402 26.00515690 26.08297285 H 29.00218431 26.59965722 26.36317832 C 29.36954252 25.20077536 23.28390765 H 29.77644038 25.23838543 22.26291978 H 28.74722904 24.29853253 23.34853359 C 28.57044668 26.48101156 23.56652353 H 28.01434901 26.74514448 22.65169749 C 27.56309603 26.41370428 24.71857478 H 26.74834242 25.72045784 24.45707194 H 29.28351638 27.30163972 23.74027510 H 27.09611281 27.40722854 24.82582124 H 27.36860858 26.16243742 26.86657710 H 32.20737518 21.60706028 29.11393699 H 34.39477875 21.50147146 28.02839085 H 34.12228298 22.74626258 25.98763499 S 30.60494270 23.92735310 28.57558964 S 32.95288133 24.68015338 26.65091808 C 31.17284774 24.73363521 27.00341149 H 30.99576188 25.81583150 27.08353378 C 33.36910754 22.90354310 26.77123924 H 32.48870725 22.30904278 26.49103377 C 32.12134904 23.70792464 29.57030444 H 31.71445117 23.67031457 30.59129232 H 32.74366251 24.61016747 29.50567850 C 32.92044488 22.42768844 29.28768857 H 33.47654255 22.16355552 30.20251461 C 33.92779552 22.49499572 28.13563731 H 34.74254913 23.18824216 28.39714016 NAME = C19H15N3O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H15N3O2/c1-12-7-10-17(23)15(11-12)16-9-8-14-18(20-16)21-22(19(14)24)13-5-3-2-4-6-13/h2-11,23H,1H3,(H,20,21) # SMILES : Cc1ccc(c(c1)c1ccc2c(n1)[nH]n(c2=O)c1ccccc1)O # Smarts: Unknown # Reference code: XAMMOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.70336725 21.55428895 18.83349831 H 16.89028439 22.58771663 16.72612576 N 18.16291234 25.38582829 18.16011097 O 17.94780512 27.44452810 16.66723390 C 17.37583822 23.20657178 17.47446409 C 17.52801970 24.60209223 17.24466581 C 17.03495509 25.27158161 16.03694806 C 16.30564196 24.56451163 15.05341904 H 16.09499842 23.50723053 15.20930459 C 15.82911802 25.15031697 13.88937987 C 16.09458388 26.52004317 13.69197339 H 15.73506604 27.01154648 12.78601715 C 16.79939710 27.25618718 14.62674776 H 17.00326033 28.31583058 14.47781039 C 17.27587658 26.65941778 15.80689681 C 15.05366942 24.35998613 12.86870746 H 15.55662412 24.36433095 11.89062709 H 14.04827157 24.77857784 12.71522635 H 14.93531685 23.31399540 13.17756238 H 18.18999663 26.84572169 17.44631405 N 19.32736791 25.44451652 20.25125195 C 19.02496284 23.21922841 20.91083553 C 18.46325655 23.44060944 19.57999588 C 18.61466354 24.78973946 19.25736870 H 18.95957357 26.34479482 20.56612206 O 19.13281349 22.19691751 21.57510073 N 19.47950624 24.51218332 21.30150225 C 20.31646188 24.84999708 22.38212863 C 20.28376453 24.08187067 23.55850002 H 19.63353742 23.21409371 23.61485531 C 21.10217308 24.43668185 24.62740017 H 21.07405374 23.83361506 25.53475071 C 21.94285344 25.54954109 24.55354973 H 22.57398911 25.82043861 25.39900458 C 21.96708212 26.30948411 23.38420700 H 22.62397152 27.17559956 23.30602226 C 21.16457943 25.96610733 22.29783048 H 21.21674926 26.54432851 21.37743648 NAME = C12H16N2O2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H16N2O2/c15-12-9-3-4-10-8-13-14(11(10)7-9)5-1-2-6-16-12/h8-9H,1-7H2/t9-/m0/s1 # SMILES : O=C1OCCCCn2c3C[C@@H]1CCc3cn2 # Smarts: Unknown # Reference code: XAMRIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.79364716 19.28139139 27.57878101 C 9.68158500 16.50099666 28.00379757 C 10.19537367 16.99809433 26.62888135 C 8.45022248 18.82733230 28.05148437 C 8.46393825 17.32147585 28.49048682 H 9.37277539 16.96392732 25.89662642 H 9.38895833 15.43975913 27.93662871 H 10.99936504 16.36203346 26.24779820 H 8.43983635 17.25830621 29.58494952 H 7.55080168 16.83691369 28.12066131 H 7.70750228 18.94961558 27.24651768 H 8.09980779 19.45298546 28.88237832 C 10.58230427 20.43730322 27.74839761 H 10.32482568 21.37737038 28.22785853 O 12.01655714 16.25934344 28.40185386 N 11.81362447 19.02643787 26.70969950 C 10.83727605 16.57210090 29.01092480 O 10.73853294 16.86599984 30.18254900 C 13.08163736 18.40993111 26.34840624 C 14.11527849 18.44597875 27.48994439 C 13.23397953 16.58599731 29.11888205 C 13.64147980 18.03897532 28.89490688 H 12.85653569 17.37923364 26.05164536 H 13.98154206 15.88448029 28.72505718 H 13.49585922 18.92566051 25.46987181 H 13.07991284 16.39078153 30.18784902 H 14.46777230 18.24217888 29.59473333 H 12.81842522 18.69408793 29.21570316 H 14.96597445 17.81698824 27.17949449 H 14.49728846 19.47337961 27.56072771 N 11.80743626 20.28174674 27.22672019 NAME = C13H18N2O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H18N2O2/c16-13-10-4-5-11-9-15(14-12(11)8-10)6-2-1-3-7-17-13/h9-10H,1-8H2/t10-/m1/s1 # SMILES : O=C1OCCCCCn2nc3C[C@H]1CCc3c2 # Smarts: Unknown # Reference code: XAMSEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.54002733 43.99055978 52.76520837 C 37.65769821 44.77662140 51.77239513 C 37.19640480 46.09525248 52.43257508 C 38.36901657 47.04753122 52.78744343 C 38.37989453 45.08648504 50.45561028 H 38.51269685 47.76964714 51.97070031 H 37.94818604 43.77141905 53.66787534 H 38.88144893 43.03531026 52.35138746 H 36.49155947 46.61636868 51.77416113 H 36.76478916 44.18521046 51.51064505 H 36.64559921 45.82271064 53.34468390 H 38.09627963 47.63799698 53.67527032 H 39.73250625 45.12615142 48.35718071 N 41.72814949 45.55793733 53.13711319 N 40.97052294 44.43283452 53.12082686 O 39.37345168 44.19887903 50.18681045 C 39.71196405 44.87114893 53.04824248 C 39.64189867 46.28449511 53.00479569 C 40.96752469 46.68848252 53.05463988 C 43.14203299 45.42207356 52.82164819 C 43.43765820 45.49656279 51.30800692 C 42.52902590 44.61016857 50.42425540 C 41.44526921 45.40472548 49.67391901 C 40.29010478 44.57082273 49.12086399 H 41.42309873 47.67266035 53.01438665 H 43.70218988 46.19946785 53.35994568 H 43.44262848 44.44683813 53.22363237 H 43.36202873 46.54570486 50.98071001 H 44.49410119 45.21696389 51.17984763 H 43.14490521 44.07151574 49.68887851 H 42.04920234 43.84646259 51.05231441 H 41.90440635 45.94775946 48.83165526 H 41.01526255 46.17728686 50.32844130 H 40.63409368 43.61626503 48.70207980 NAME = C13H16O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H16O/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-7,12-14H,8-10H2/t12-,13-/m0/s1 # SMILES : OC[C@@H]1CC=CC[C@H]1c1ccccc1 # Smarts: Unknown # Reference code: XANJEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.63289803 57.28585133 51.90664632 O 41.03007260 57.08724282 52.76680059 C 40.94758560 52.93471229 53.91707355 C 41.11619042 52.02768210 52.86361735 C 41.28945636 55.67696474 52.81893415 C 40.06979084 51.20521602 52.44165482 C 39.69226907 52.99320346 54.54269452 C 38.64290749 52.17636813 54.12409551 C 38.82700992 51.27762960 53.07071491 H 40.37076242 55.10524039 52.61052941 H 39.52719878 53.69219511 55.36426448 H 37.67545368 52.24144873 54.62270445 H 38.00684975 50.63839739 52.74428035 H 42.04438723 55.39032949 52.06004628 C 42.09655389 53.81822259 54.35820917 C 41.81519736 55.33473834 54.20862935 C 42.52938747 53.49814381 55.80375458 C 43.08096263 56.14199150 54.53803893 C 43.79582531 55.64993452 55.76212390 C 43.53633368 54.47250784 56.34188869 H 42.95417508 53.58578134 53.70270075 H 41.03248934 55.61569589 54.93531918 H 42.08575508 51.96865449 52.36542996 H 41.64384538 53.47171768 56.46323582 H 42.93886138 52.47582376 55.83623039 H 43.76912443 56.12020059 53.67152470 H 42.81412085 57.20174249 54.65918157 H 44.55913735 56.30378956 56.19068611 H 44.07678517 54.18336948 57.24636043 NAME = C14H15N3O2S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H15N3O2S/c1-2-15-14(20)17-11(13-6-4-8-19-13)9-10(16-17)12-5-3-7-18-12/h3-8,11H,2,9H2,1H3,(H,15,20)/t11-/m1/s1 # SMILES : CCNC(=S)N1[N][C](C[C@@H]1c1ccco1)c1ccco1 # Smarts: Unknown # Reference code: XAPTIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.11174582 48.27375801 34.01966554 C 18.15844284 47.24716778 36.46699921 C 16.96658760 46.57090049 36.63069430 H 16.59205223 45.77330308 35.99922521 C 19.18563370 47.12659241 35.48017748 C 19.11175708 46.16734324 34.31215807 C 20.53113935 46.28248123 33.70462981 C 21.38732287 45.08915633 33.96268439 C 22.27063598 44.38447563 33.19538189 H 22.54005050 44.61549205 32.17170053 N 21.03063877 47.50324884 34.40098278 N 20.25989587 47.86305080 35.47037218 N 22.40216657 49.26616214 34.89171994 H 21.76081530 49.36739989 35.67640268 O 21.32704982 44.54359565 35.22456760 S 22.93968896 47.98577739 32.59128885 H 18.88587749 45.14050500 34.62098413 H 18.33213067 46.48693920 33.60536471 H 20.53213517 46.47515988 32.62617466 C 16.33967092 47.12328145 37.78343665 H 15.38764419 46.83919113 38.21651217 C 17.18400185 48.09276615 38.24696397 H 17.14620838 48.77568581 39.08664196 O 18.29444561 48.18555711 37.46217985 H 23.51799289 42.58544025 33.75123007 C 22.18919362 43.48380275 35.23931886 H 22.25570468 42.94617911 36.17691456 C 23.74634809 50.99548969 35.97832365 H 24.52177867 51.75250711 35.80710383 H 24.11150780 50.30227908 36.74801797 H 22.86120110 51.51391288 36.37490397 C 23.43502434 50.26470488 34.67849647 H 24.32476729 49.75456678 34.28414020 H 23.11908869 50.97812037 33.89770343 NAME = C16H20O2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H20O2/c1-11-13-8-5-9-14(13)15(18-16(11)17)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15H,5,8-10H2,1H3/t11-,13-,14-,15-/m0/s1 # SMILES : O=C1O[C@@H](Cc2ccccc2)[C@@H]2[C@H]([C@@H]1C)CCC2 # Smarts: Unknown # Reference code: XAQCEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.38997053 37.16457198 30.31988553 C 26.03370367 35.82790576 29.66200947 C 24.51318618 35.76940537 29.82700374 C 24.02332140 37.21800261 29.58419933 C 22.80014299 37.57396918 30.45856733 C 21.86485898 38.63190218 29.84174039 C 23.21106459 37.96391498 31.87446368 O 22.63338458 37.59296461 32.87218338 O 24.30092221 38.77551545 32.00629888 H 25.58805671 38.58557441 28.89695573 H 26.35666057 37.05519467 31.41547029 H 27.39212457 37.52313933 30.05474842 H 26.55035497 34.97183112 30.11538676 H 26.30465346 35.84681026 28.59422225 H 24.02202158 35.04989419 29.15868209 H 24.26999450 35.46586681 30.85829788 H 23.72132921 37.32488287 28.53173238 H 22.19935729 36.66443179 30.59854962 H 21.47011324 38.25827256 28.88710836 H 21.01556164 38.83225121 30.50717590 H 26.30159464 43.43077090 27.98756016 H 28.54118695 42.70042729 27.17642780 C 24.94799896 39.27104285 30.79883541 C 26.14299692 40.10216311 31.28055264 C 26.82527717 40.83844553 30.15313113 C 26.19656861 41.92341437 29.52363072 C 26.80607379 42.58756128 28.45977922 C 28.06251508 42.18044481 28.00598570 C 28.08853025 40.44710857 29.69245358 H 24.24484324 39.95726689 30.30066072 H 22.36758034 39.58583713 29.63817064 H 25.76308113 40.81467682 32.02732704 H 26.85657621 39.44946523 31.80104556 H 25.22036137 42.26014318 29.87813008 C 28.70426495 41.11003108 28.62944588 H 29.68982123 40.79045521 28.29034014 H 28.59986973 39.61534182 30.17914511 NAME = C15H18BrNO3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H18BrNO3/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)14(13)17(19)20/h5-8,11-15,18H,1-4H2/t11-,12-,13+,14-,15+/m1/s1 # SMILES : O=N(=O)[C@H]1[C@@H](O)[C@H]2[C@H]([C@@H]1c1ccc(cc1)Br)CCCC2 # Smarts: Unknown # Reference code: XAQFOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.24988906 37.57689526 30.68140360 C 22.90503917 35.54663123 31.00950589 C 20.95926906 35.50087953 37.26442787 H 20.51053842 36.50212052 37.40594109 C 22.45449860 35.67682296 37.51701940 H 22.93199428 34.69588428 37.69693746 C 23.00173222 36.20579320 36.11952865 H 23.83723609 35.57840678 35.78960375 C 21.82241435 36.18596371 35.13226818 H 21.33928999 37.17271344 35.19678873 C 20.87126753 35.15680296 35.77436193 H 21.29723233 34.14466418 35.63368892 C 19.42694743 35.12391286 35.28890942 H 19.37727232 34.84361187 34.22632746 H 18.99430251 36.13601113 35.37025618 C 18.61621353 34.13711078 36.14596765 H 17.55942954 34.15562847 35.84253954 H 18.97507002 33.11313334 35.94531952 C 18.73356106 34.42698288 37.65105553 H 18.19060436 33.66043168 38.22276412 H 18.23688013 35.38630147 37.87415269 C 20.19420977 34.50309263 38.12747706 H 20.24087256 34.79098579 39.18730245 H 20.66671110 33.50865490 38.04533175 C 22.20623090 35.94846733 33.69253369 C 22.03986453 36.96480305 32.74468436 H 21.64021385 37.92884380 33.06122629 C 22.38430372 36.77590608 31.40582181 C 23.08613774 34.51378341 31.92852613 H 23.49431742 33.55742558 31.60712579 C 22.73566216 34.72363637 33.26106236 H 22.87897426 33.90632556 33.97011989 N 23.64580206 37.56675340 36.29001680 O 22.65982492 36.53409949 38.61941284 O 23.10945959 38.56081362 35.81746763 H 23.61525720 36.69672626 38.71006349 O 24.69366311 37.56890946 36.94604164 NAME = C19H15NO4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H15NO4/c21-19(10-6-2-5-9-16-7-3-1-4-8-16)24-15-17-11-13-18(14-12-17)20(22)23/h1-4,6-8,11-14H,10,15H2/b6-2+ # SMILES : O=C(C/C=C/C#Cc1ccccc1)OCc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: XARREN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.52328134 32.57017545 36.94649021 C 34.93123704 33.63714921 37.85612702 C 33.57664607 33.20966200 38.33989827 C 32.44144245 33.89187960 38.07795423 C 31.15853249 33.50948962 38.51638480 C 30.03223466 33.20705712 38.87925634 C 28.73220252 32.84189375 39.30742883 C 27.61608991 33.64181605 38.98159681 C 26.15284571 32.11570066 40.15807385 C 27.25076246 31.31604348 40.48673998 C 28.52935068 31.67058913 40.06826838 H 34.87311163 34.59420408 37.32487927 H 33.53072623 32.28672187 38.92129684 H 27.76799371 34.54671686 38.39486578 H 27.10871765 30.40885623 41.07394844 H 29.38803837 31.05047307 40.32174469 H 25.15310221 31.83431825 40.48787500 C 26.34182216 33.27766321 39.40502828 H 25.48874764 33.90478327 39.14623521 H 32.50019362 34.81302752 37.48818345 O 35.42833921 32.94814234 35.64328685 O 42.28943408 32.47392538 34.01884985 O 41.64925186 33.86153587 32.45592105 N 41.42479971 33.05922805 33.36439720 C 35.91337742 31.98541099 34.65838555 C 37.35421327 32.24965062 34.31182554 C 38.38529510 31.61286541 35.01838996 C 39.71793898 31.87298945 34.71398101 C 40.00745218 32.77782210 33.69502537 C 39.00649447 33.42500718 32.97430519 C 37.67918044 33.15344630 33.29067083 H 35.62312413 33.73968882 38.70629125 H 35.77690477 30.97409079 35.05916655 H 35.26240764 32.13613695 33.79004460 H 38.13452040 30.91693420 35.81802982 H 40.53290976 31.38947053 35.24734085 H 39.27998241 34.12063947 32.18459414 H 36.88221999 33.64983857 32.73610271 NAME = C15H17N3O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H17N3O3/c1-8(2)12-13(19)17-15-16-11-6-9(14(20)21-3)4-5-10(11)7-18(12)15/h4-6,8,12H,7H2,1-3H3,(H,16,17,19)/t12-/m0/s1 # SMILES : COC(=O)c1ccc2c(c1)NC1=NC(=O)[C@@H](N1C2)C(C)C # Smarts: Unknown # Reference code: XASWUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.81071089 33.57528976 32.50028447 H 28.87892446 34.70145001 22.99096632 C 29.59833357 34.24775358 23.68371819 H 29.70192561 33.18267363 23.44242702 H 30.56571310 34.75328283 23.62106086 C 27.96392111 33.85651542 25.34010821 C 27.57841736 34.07174817 26.76486580 C 26.35016521 33.55090215 27.17943986 H 25.73323636 33.02182746 26.45268527 C 24.14805350 33.55924889 30.11531974 C 24.08354266 34.48353689 32.18615535 H 24.59186029 33.92920816 32.99706847 C 23.85543145 35.94405489 32.63358064 H 24.85619061 36.41214721 32.67187824 C 23.26505353 35.99611290 34.04708573 H 23.15235668 37.03822769 34.37483571 H 22.28117160 35.51200784 34.07789327 C 23.00821347 36.72480047 31.62346883 H 23.42759766 36.65991504 30.61004615 H 22.96227034 37.78662651 31.89933067 C 22.79044861 33.69695054 31.78654347 C 25.92996607 33.71359212 28.49953402 C 26.29861344 34.50890948 30.86230648 H 26.80626423 33.73594274 31.47718772 H 26.59234222 35.48520268 31.27440775 C 26.74017804 34.40128100 29.42378402 C 27.95557169 34.92888672 28.98864452 H 28.58201334 35.47013993 29.69922160 C 28.38540751 34.76956199 27.67347198 H 29.33733062 35.18195976 27.34893247 N 22.94541965 33.18349607 30.50040627 N 24.70424896 33.19803080 28.92837241 H 24.11055331 32.67743549 28.29246151 N 24.85568114 34.36881582 30.95200788 O 29.16477505 34.41830004 25.04756137 O 27.28955346 33.25071815 24.52803363 H 23.91399195 35.48389949 34.77190702 NAME = C15H12N2S2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H12N2S2/c1-3-7-12(8-4-1)11-18-15-17-16-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2 # SMILES : c1ccc(cc1)CSc1nnc(s1)c1ccccc1 # Smarts: Unknown # Reference code: XATKUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.97643844 60.91216218 59.88242674 C 43.96830043 59.10881964 60.54792075 H 43.07572562 58.49103615 60.44975719 C 44.30291388 66.75297142 54.25321728 H 44.29315286 66.58008099 53.17709812 H 45.70590781 68.39219132 54.13880288 N 43.85683967 63.28466156 59.61436111 N 43.99490195 64.60829179 59.36479243 C 45.04787169 61.27244295 60.35012392 C 44.95916900 62.69088988 60.00973492 C 45.22337567 65.04001904 59.56518886 C 44.33986792 67.44102845 58.50679414 H 43.43481386 67.07005206 58.99951990 H 44.45850105 68.50682539 58.74134197 C 44.32608896 67.19918436 57.02503235 C 43.53028307 66.18466214 56.47567048 H 42.93104799 65.56207146 57.13925631 C 43.52061999 65.96423880 55.09793079 H 42.89756452 65.17163993 54.68340567 C 45.09645623 67.76823125 54.79259182 C 45.10725662 67.98799924 56.16859489 C 45.16623601 58.54088216 60.99166034 H 45.21158196 57.48084174 61.24017569 C 46.30471351 59.33912642 61.11463967 H 47.24292125 58.90581884 61.46024871 C 46.24727898 60.69394523 60.79665949 S 46.32599587 63.79383436 60.08439376 S 45.77832019 66.68021544 59.38012219 H 47.14336231 61.30778923 60.89846396 H 45.73052253 68.78124959 56.58567790 NAME = C14H14N2O4S(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H14N2O4S/c1-2-21(19,20)14-10-13(16(17)18)7-6-11(14)9-12-5-3-4-8-15-12/h3-8,10H,2,9H2,1H3 # SMILES : CCS(=O)(=O)c1cc(ccc1Cc1ccccn1)N(=O)=O # Smarts: Unknown # Reference code: XATPEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.14616241 30.25296544 28.39239981 C 38.89247884 34.29663494 30.33038997 N 37.76951516 35.21717787 30.03686919 O 37.36719293 35.92917279 30.95985548 O 37.30973538 35.20976746 28.89517301 H 39.00483659 34.89865803 32.39040361 S 41.01465733 31.64731665 28.16827606 O 42.46206230 31.48760646 28.24612069 O 40.42961560 32.25252093 26.98074697 C 40.22444421 30.04886279 28.44775341 C 40.67898400 29.03081298 27.40715071 H 40.17367148 28.07472365 27.59501682 H 41.76086669 28.86227357 27.46507524 H 40.43064824 29.35417773 26.38901371 N 40.85027587 29.64128344 31.76477699 C 40.42547920 28.67538391 32.58721617 C 40.81885908 28.56808916 33.92178462 C 41.70513019 29.51898478 34.42242629 C 42.15422437 30.53042176 33.57507615 C 41.70477040 30.55981671 32.24958995 C 42.15368709 31.63509918 31.28282191 C 41.01237466 32.55009002 30.88269164 C 40.46882611 33.38362475 31.87516579 C 39.41903882 34.25415246 31.61860678 C 39.39482269 33.49689497 29.31324512 C 40.45012128 32.62707716 29.59243372 H 39.73425384 27.94844696 32.15346170 H 40.43980447 27.75975204 34.54537367 H 42.04338155 29.47518584 35.45770813 H 42.85100184 31.28857330 33.93261823 H 42.93484202 32.24607231 31.75642107 H 42.60332704 31.17217834 30.39825174 H 40.88851935 33.34169028 32.88097323 H 40.47406164 29.75409320 29.47936335 NAME = C17H17N3O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H17N3O/c18-15-17(16(21)20-19-15,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,18,19)(H,20,21) # SMILES : O=C1NN=C(C1(Cc1ccccc1)Cc1ccccc1)N # Smarts: Unknown # Reference code: XAWTOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.38306488 38.09920162 30.04593472 O 25.66166977 37.24029630 30.87511450 H 24.39819465 37.06612442 28.47813480 H 20.81866046 38.35258875 31.80789145 H 23.28850948 38.20368399 31.81239897 N 24.49354841 39.11878418 28.14468286 C 25.01214205 40.07833992 28.84572905 C 25.68505644 39.61802158 30.11893442 N 25.03567309 41.38132843 28.39855956 C 25.09877594 40.22898973 31.41867826 C 23.59190015 40.31280323 31.45799467 C 22.94387650 41.54296260 31.28565741 C 21.55132532 41.63249581 31.28700913 C 20.78055040 40.48377569 31.46595381 C 21.41311867 39.25325454 31.65389189 C 22.80483322 39.16791997 31.65369402 H 24.42538556 41.54419331 27.60112380 H 24.92673541 42.08818643 29.11868377 H 25.47266286 39.60794730 32.24708951 H 25.52679061 41.23405079 31.55646303 H 23.53955251 42.45117475 31.16683987 H 21.06916430 42.60117643 31.15433691 H 19.69263355 40.54789584 31.46870657 C 28.47958609 37.89704107 29.06082114 C 29.14116437 37.29348663 27.99148464 C 29.29403885 37.97754051 26.78444281 H 28.35648500 37.35548061 29.99930804 H 29.54070056 36.28540419 28.10357903 H 29.81341143 37.50741130 25.94932243 C 27.22849763 39.83484062 30.09738753 C 27.95761413 39.19289868 28.94125841 C 28.78156468 39.26929725 26.65523564 C 28.11951108 39.87106996 27.72529896 H 27.61157205 39.43136748 31.04609441 H 27.41289982 40.91937271 30.10326758 H 28.89863895 39.81257983 25.71730988 H 27.71647367 40.87855404 27.61657068 NAME = C15H18N2O4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H18N2O4/c18-12-10-9-11(15(21)6-2-4-8-17(12)15)13(19)16-7-3-1-5-14(10,16)20/h1-4,10-11,20-21H,5-9H2/t10-,11-,14-,15+/m1/s1 # SMILES : O=C1[C@H]2C[C@@H]([C@@]3(N1CC=CC3)O)C(=O)N1[C@@]2(O)CC=CC1 # Smarts: Unknown # Reference code: XAZGEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.25656681 45.49893318 58.38078809 H 45.77832698 44.72662939 58.73078999 O 50.44774401 45.26472389 57.21820572 O 46.03170684 45.03426846 54.04069713 N 46.61472857 44.62464221 56.19631506 C 49.53088996 45.76119829 56.55775168 C 47.25164890 44.99901783 57.47469050 C 46.58625797 45.41402096 55.08570083 C 46.97778502 42.61120087 58.16350531 H 47.11274756 41.87240014 58.95442677 C 45.98553242 42.47811447 57.27750182 H 45.29289368 41.63691298 57.33081445 C 47.93312560 43.76359626 58.08622981 H 48.30820036 44.04367064 59.07953177 H 48.82402574 43.49644985 57.49940059 C 45.76633041 43.42353180 56.14361668 H 44.70653799 43.72930676 56.09441118 H 45.96181202 42.92069560 55.18385067 C 50.91087982 45.70128995 54.55298218 H 50.80104844 44.83698552 53.87543916 H 47.62406556 45.44659445 53.16793439 N 49.63046620 45.97510808 55.20765645 C 48.22852502 46.17585917 57.25877323 H 48.53430383 46.48722540 58.26443670 C 50.63720139 47.95600407 53.53605519 H 51.04813572 48.80845083 52.99216826 C 47.28904312 46.76956870 55.10407220 H 46.64626306 47.43231917 54.50949615 C 48.63199806 46.65179861 54.34046907 C 49.19337706 48.03262177 53.94158877 H 49.07222269 48.75209168 54.76788328 H 48.58381713 48.40583116 53.10538763 C 47.50403982 47.28933109 56.51758988 H 46.54816279 47.51644596 57.00543790 H 48.09826495 48.21249938 56.51889870 H 51.61009293 45.41029189 55.34653569 C 51.40586918 46.89569244 53.79671242 H 52.43996809 46.85981930 53.45025914 NAME = C15H11IO4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H11IO4/c1-19-13-7-6-10(9-17)8-14(13)20-15(18)11-4-2-3-5-12(11)16/h2-9H,1H3 # SMILES : O=Cc1ccc(c(c1)OC(=O)c1ccccc1I)OC # Smarts: Unknown # Reference code: XAZTUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.31760020 19.63960791 22.50505834 C 31.04851062 21.55199131 21.80938719 H 30.92081890 21.31868787 20.75243611 O 31.81926606 21.35757867 26.68477507 O 31.24360159 23.56048238 26.50178043 O 29.52918270 19.75229219 31.03865009 C 32.55677911 21.72705302 30.76980989 H 32.75142729 21.80876310 31.84071426 C 31.43153517 21.02136560 30.33127308 C 31.17616744 20.92409751 28.95130160 H 30.29476121 20.38744946 28.60140250 C 32.03508245 21.51323120 28.05184662 C 31.46720920 22.49632920 25.97878428 C 31.37864282 22.18842969 24.52398692 C 30.88987747 20.93089780 24.12844024 H 30.63859961 20.20679949 24.90102387 C 30.52851409 20.39755306 31.31110879 H 30.83102127 20.55923452 32.37763231 C 31.55914063 22.79585217 22.17774038 H 31.83927295 23.51872768 21.41396812 I 32.56111944 25.01252606 23.93974160 C 31.71737655 23.12153767 23.52724198 O 33.97099320 22.71569628 27.51180573 C 33.18780534 22.21302550 28.48864254 C 33.43197254 22.32103599 29.86422347 H 34.30427433 22.86083205 30.22576047 C 35.07590318 23.54191122 27.88063828 H 35.82659504 22.97575646 28.45268289 H 35.51310738 23.87985471 26.93679796 H 34.73993549 24.41289507 28.46234718 NAME = C15H19NO3(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H19NO3/c1-11-10-19-15(8-7-13(17)9-15)16(11)14(18)12-5-3-2-4-6-12/h2-6,11,13,17H,7-10H2,1H3/t11-,13+,15-/m1/s1 # SMILES : O[C@H]1CC[C@]2(C1)OC[C@H](N2C(=O)c1ccccc1)C # Smarts: Unknown # Reference code: XAZXUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.19831835 20.25908359 22.15837137 H 19.47655294 19.79135305 21.20586367 H 18.11133118 20.17230706 22.28523655 H 19.69072158 19.69970745 22.96590133 H 19.47827957 20.41769535 18.17745198 O 17.79915439 22.87157106 23.05221703 O 14.47310071 24.23577363 20.56468413 H 14.13642151 24.98437882 20.04994216 O 18.63230129 23.14440985 18.96567865 N 18.99520894 22.53449593 21.13490974 C 19.12225972 22.48601535 23.41752555 H 19.05283591 21.86937479 24.32110348 H 19.75664618 23.36736505 23.62694165 C 17.82984745 23.28240889 21.67693816 C 16.45529763 22.94970131 21.05680826 H 16.51904880 22.15634896 20.30626721 H 15.79802358 22.61090477 21.86964588 C 15.90354465 24.26317167 20.49698166 H 16.23268244 24.38345871 19.45161516 C 16.56627694 25.33936132 21.37511127 H 16.04279208 25.36790888 22.34308074 H 16.51854966 26.34363495 20.93281687 C 17.99662643 24.82065408 21.53948388 H 18.52521406 25.23056493 22.40962444 H 18.58749233 25.03908766 20.64086634 C 19.31516217 22.55235989 19.80769582 H 20.72307866 21.79761042 22.11054890 C 20.46399866 20.74144678 18.51158013 C 21.61241159 20.09145849 18.06137199 H 21.52332360 19.24190523 17.38432904 C 22.87345378 20.53260731 18.46843150 H 23.77088650 20.02882718 18.10989006 C 22.98184136 21.62741384 19.32786287 C 20.56637009 21.82434297 19.39252697 H 23.96418672 21.98712783 19.63418009 C 21.83289219 22.26656747 19.79433922 H 21.91959612 23.12740909 20.45904775 NAME = C14H19NO2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H19NO2/c16-13(10-4-2-1-3-5-10)12-14(17)11-6-8-15(12)9-7-11/h1-5,11-14,16-17H,6-9H2/t12-,13-,14+/m1/s1 # SMILES : O[C@@H]([C@H]1N2CC[C@H]([C@@H]1O)CC2)c1ccccc1 # Smarts: Unknown # Reference code: XBXZOC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.73233285 33.24605463 23.36928751 C 7.02351842 32.50699355 24.53677273 C 5.50346431 32.65413364 24.33246981 C 5.14650679 31.94828208 23.01303591 C 5.89108007 32.68093314 21.85903801 C 5.91601168 34.75538191 23.04147990 C 5.13268332 34.14306777 24.24047829 C 8.89162870 32.46093452 22.71863556 O 8.44323038 31.13273029 22.39831472 C 10.13025070 32.44912457 23.59764636 C 10.36588052 31.42646901 24.52386667 C 12.40932424 32.50691234 25.24174302 C 12.18513984 33.52908421 24.31691119 C 11.05566681 33.49605795 23.50056985 H 8.19593983 34.13989670 23.81366350 H 7.27625842 31.43347576 24.51972314 H 4.97781081 32.17712276 25.17462785 H 4.05745542 31.96610501 22.86152589 H 5.45277246 30.89285219 23.05734236 H 5.18046152 33.15519022 21.16787268 H 6.49907339 31.97871029 21.28044699 H 4.04706513 34.24812794 24.10150305 H 9.12842257 33.00674681 21.78773555 H 9.19745393 30.65956056 22.01372059 H 12.89640522 34.35031832 24.22628084 H 10.88628661 34.29416892 22.77481791 C 11.49729299 31.45554021 25.34026349 O 7.49555290 33.09982814 25.75807323 H 5.39262695 34.65050405 25.17848813 H 9.65541578 30.60400447 24.60412685 H 11.66576323 30.65319541 26.05909763 H 7.16493263 32.56532779 26.49654428 H 6.56363968 35.57807223 23.37558204 H 5.23138967 35.16362706 22.28469796 H 13.29371796 32.52789684 25.87844205 NAME = C12H18BNO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,14H2,1-4H3 # SMILES : Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C # Smarts: Unknown # Reference code: XEBBIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.12275206 20.51288282 25.96094477 H 9.72275375 20.62313801 28.42711543 H 9.77121920 21.76128258 24.87374342 H 9.66416696 22.08015183 26.61593804 C 11.29995659 20.75890123 26.00819700 C 11.67337299 20.35549524 27.48879609 C 11.55391606 19.67797724 24.96446108 H 11.27245442 20.04977818 23.97097503 H 10.95008317 18.78434471 25.17459954 H 12.60938947 19.38719613 24.93079815 C 10.50528214 19.86242834 28.33429354 H 10.85835504 19.61464168 29.34340724 H 10.06398510 18.95565834 27.89795229 C 12.84232753 19.36791337 27.57517459 H 13.17787289 19.31221534 28.61822681 H 13.69340320 19.69518580 26.96428080 H 12.54850954 18.35965963 27.25515939 O 12.20491401 21.87782543 25.75364291 O 12.15264587 21.61928169 28.04376041 N 14.59968090 26.51921536 25.01988063 H 14.60055212 26.02534203 24.13394056 H 15.38521604 27.15562475 25.10123751 C 14.34971573 25.72651640 26.14234005 C 13.64542688 24.51802534 26.02579212 H 13.33023965 24.17632845 25.03734130 C 13.33362725 23.73894058 27.14935273 C 13.73686592 24.18566467 28.42093582 H 13.50277276 23.58940641 29.30220250 C 14.43454321 25.38620457 28.54688717 H 14.74936498 25.73539595 29.53095674 C 14.74051122 26.15261025 27.42394019 H 15.28378720 27.09306771 27.53631166 B 12.55827636 22.40321466 26.98191449 NAME = C16H15BrClN5O3S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H15BrClN5O3S/c1-23(2)27(25,26)15-11(18)7-8-13(14(15)24)22-16(20-9-19)21-12-6-4-3-5-10(12)17/h3-8,24H,1-2H3,(H2,20,21,22) # SMILES : N#C/N=C(\Nc1ccccc1Br)/Nc1ccc(c(c1O)S(=O)(=O)N(C)C)Cl # Smarts: Unknown # Reference code: PEMWEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 127, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 65.93684385 83.73008189 86.93037052 C 65.95590456 84.53979327 86.07783271 Cl 63.82757578 88.26958415 79.14780020 S 66.48807924 90.06232319 79.79683894 O 67.72309089 90.54868728 80.43189594 O 65.44345988 91.01489273 79.51270886 N 66.94197940 89.36231626 78.38394656 C 67.90160086 88.26532680 78.43235826 H 68.58621883 88.34991646 77.57747099 H 68.49911466 88.32564299 79.34794462 H 67.39826614 87.28541453 78.39330368 C 66.18921622 89.54447052 77.14791691 H 66.88203254 89.85992426 76.35419938 H 65.68888635 88.61314541 76.84401529 H 65.43885085 90.32554238 77.29108777 O 67.72185644 89.11860347 82.49664458 H 67.92690208 89.81799884 81.80447528 N 67.89764731 86.37326316 85.99878644 H 67.83170076 85.67073857 86.73401484 N 66.94945106 87.27080398 84.08982433 H 67.72772102 87.92659621 84.13580972 C 66.89682037 86.32198169 85.06343349 H 68.23290861 88.53432845 87.44627018 C 66.15930267 87.44243101 82.95037797 C 66.61077030 88.47518717 82.08472859 C 65.90759829 88.76260657 80.89107929 C 64.75740700 87.99852811 80.59171462 C 64.32483163 86.99626329 81.44651563 H 63.43307942 86.42868481 81.19097734 C 65.01902817 86.71508791 82.62343742 H 64.68050194 85.92951875 83.29187558 Br 70.11971543 85.45629332 83.95730330 C 69.03067973 87.22808199 85.94914789 C 70.11691267 86.98294956 85.08686525 C 71.21042963 87.84830332 85.05690838 H 72.03856459 87.64371818 84.38125863 C 71.23813166 88.95817956 85.90039545 H 72.09793415 89.62678103 85.87410243 C 70.17693049 89.20910511 86.77093875 H 70.19802567 90.07525474 87.43058921 C 69.08049526 88.35101016 86.78647105 NAME = C9H9BrO3(2):GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H9BrO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)/t6-/m0/s1 # SMILES : OC(=O)[C@@H](Oc1cccc(c1)Br)C # Smarts: Unknown # Reference code: TOHTUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 65.13911546 59.35097971 67.77127861 C 68.40939382 59.48315821 67.37190370 C 69.23465764 58.47930651 66.84544770 H 69.13696420 58.20722617 65.79706607 C 70.15256717 57.85687285 67.67910617 C 68.51130947 59.84465402 68.72043414 C 70.27908746 58.19835608 69.02707759 H 71.00435063 57.69573131 69.66231126 C 69.44723917 59.19569221 69.52961181 H 69.52490610 59.47603009 70.57995247 O 65.06285830 61.44847353 68.63434193 O 67.54841187 60.04793156 66.46760741 C 65.55608597 60.48315071 67.80559044 C 66.66150373 61.06508546 66.91250808 H 67.20781011 61.83336138 67.48367050 C 66.04058831 61.68865863 65.66533398 H 65.49796683 60.92650298 65.09301468 H 65.34659082 62.49052222 65.94387233 H 66.83214598 62.10892367 65.03403030 H 64.32887887 61.03307319 69.12831162 H 67.87740963 60.61399221 69.15543828 NAME = C16H12ClNOS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12ClNOS/c17-13-6-2-1-5-11(13)9-12-10-20-15-8-4-3-7-14(15)18-16(12)19/h1-8,10H,9H2,(H,18,19) # SMILES : O=C1Nc2ccccc2SC=C1Cc1ccccc1Cl # Smarts: Unknown # Reference code: XEBZOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.09192511 15.74482004 18.48210676 C 12.58626790 17.79205522 18.93775500 H 12.00241522 17.92915938 18.02811680 O 12.52564955 13.32622456 19.57810736 C 11.12835688 14.12089090 25.12979182 H 11.74149448 14.02146857 26.02490659 C 9.84821092 14.66741366 25.20318280 H 9.45346667 14.99864158 26.16272713 C 9.08519791 14.79260421 24.04147435 H 8.08644940 15.22580024 24.08249593 C 9.60495780 14.37778122 22.81812570 H 9.01906437 14.49244642 21.90511276 C 10.88363226 13.80860161 22.73663712 N 11.32882523 13.32832775 21.48725304 C 12.49385579 13.57872470 20.78319988 C 13.70552524 14.11747864 21.46635229 C 14.10413703 13.77203200 22.70709191 C 11.64362490 13.67285405 23.90913170 C 14.58811334 14.98911556 20.59380904 H 14.73215948 14.48515683 19.62959181 C 13.96495839 16.34675338 20.34528027 C 12.72299840 18.83768613 19.85131577 H 12.24808677 19.80107962 19.66755751 C 13.47822856 18.65276410 21.00733404 H 13.60400633 19.45729405 21.72967883 C 14.08602898 17.41910195 21.24351861 Cl 15.03239572 17.25235884 22.70515243 S 13.22155856 12.85773365 23.92011200 H 10.59241481 13.03214380 20.84918026 H 15.09749028 14.07496084 23.04563999 H 15.56725212 15.10340753 21.07489753 NAME = C9H8FN3O7:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H8FN3O7/c1-5-3-8(20-2)6(4-7(5)10)9(11(14)15,12(16)17)13(18)19/h3-4H,1-2H3 # SMILES : COc1cc(C)c(cc1C(N(=O)=O)(N(=O)=O)N(=O)=O)F # Smarts: Unknown # Reference code: TOHWES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 142, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.83795225 43.18768445 41.42505000 H 41.58395603 42.78641030 41.41864845 C 41.70611884 43.26128213 44.10201641 H 42.56851439 41.54724623 43.12047941 H 40.40770889 41.70742731 42.25722619 O 40.75390414 43.55156078 43.18225062 O 41.82891889 46.33594786 43.53732166 O 39.64243998 46.41361542 43.56306200 O 39.05121157 43.57457655 45.55370123 O 38.52582331 45.65178353 46.00225091 N 41.09066823 46.22864908 46.47880145 O 41.43280571 47.35682472 46.17992734 N 39.28602671 44.76312289 45.66230252 O 40.95991644 45.76131615 47.60266382 C 40.77843870 45.22499029 45.33539790 N 40.72876527 46.08277675 43.99256808 C 41.75660246 44.11498754 45.23246763 F 44.55140218 42.62471822 47.01789976 C 42.61234763 42.20458548 43.98621925 C 43.58688298 41.96015332 44.95919629 C 43.61552406 42.82520413 46.05444938 C 44.56302802 40.82742019 44.84325120 H 44.39748114 40.25741683 43.92250605 H 44.47473258 40.14201634 45.69758756 H 45.59785271 41.19692340 44.84282946 C 42.73370320 43.87959016 46.20720781 H 42.81534606 44.49769169 47.09717282 NAME = C10H18N2O2Si:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C10H18N2O2Si/c1-4-14-10-8-6-15(2,3)7-12(8)9(13)5-11-10/h8H,4-7H2,1-3H3/t8-/m1/s1 # SMILES : CCOC1=NCC(=O)N2[C@@H]1C[Si](C2)(C)C # Smarts: Unknown # Reference code: XEHDAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.89811641 44.97948758 41.90555173 N 31.06201977 42.33908357 39.68902026 N 28.67634603 43.73294946 40.41188101 C 29.91796188 41.93152426 39.06259275 C 29.78173725 43.99551040 40.98066913 C 28.68924475 45.70922176 42.21973801 H 27.92744014 44.99776688 42.57050515 H 28.30314386 46.16870754 41.29808983 C 31.11608925 43.32570430 40.77348084 C 28.63932816 42.67792448 39.42130804 H 28.23421860 43.08522313 38.48110036 H 27.90953727 41.91389878 39.73368544 C 29.04200805 46.73876986 43.27171853 H 28.14770341 47.31752702 43.53819102 H 29.80384586 47.43796705 42.90347474 C 31.67218705 42.62337593 42.03886410 H 30.85570423 42.09711471 42.55563209 H 29.42335245 46.26054322 44.18321037 Si 32.92553051 41.37440062 41.33106411 C 32.30928964 41.58560163 39.53175273 H 33.02360517 42.14972718 38.90776515 H 32.07584870 40.65304304 39.00431197 H 35.39249817 41.27584430 40.97350008 C 32.65525889 39.63432158 41.98220538 H 32.83799541 39.58111154 43.06441814 H 33.32997045 38.91975129 41.49123204 H 31.62308823 39.30905260 41.79399247 H 31.82984382 44.11978619 40.48241506 C 34.71108206 41.92103313 41.54541347 H 35.01537900 41.87668431 42.60012378 H 34.85081474 42.95307356 41.19542391 H 32.09780990 43.34931651 42.74172422 NAME = C5H8OS:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C5H8OS/c6-5-3-1-2-4-7-5/h1-4H2 # SMILES : O=C1CCCCS1 # Smarts: Unknown # Reference code: EWOBUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.62172687 14.31825528 12.23398770 S 19.34873662 17.33856578 12.24739193 O 20.63038745 19.57920440 12.11757276 C 19.92002810 15.59952736 12.07068194 H 19.74599430 15.30668734 11.02589646 C 21.37449420 15.36802394 12.45540868 H 21.50314980 15.50237597 13.54108100 C 22.32261189 16.29970682 11.69909474 H 22.12562503 16.22346103 10.61734497 C 22.19088294 17.75583709 12.15001035 H 22.82709794 18.42443332 11.55322544 H 22.53774046 17.85680397 13.19284007 C 20.80447005 18.37631012 12.13439036 H 23.36418334 15.97988917 11.84501886 NAME = C17H16N2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H16N2/c1-11-6-8-12(9-7-11)17-16-14-5-3-2-4-13(14)10-15(16)18-19-17/h2-9,15-17H,10H2,1H3/t15-,16+,17-/m1/s1 # SMILES : Cc1ccc(cc1)[C@H]1[N][N][C@H]2[C@@H]1c1ccccc1C2 # Smarts: Unknown # Reference code: XEPGOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.98586292 47.44030377 43.41865962 C 46.68821360 49.07586767 42.88473915 H 45.93953224 48.80948580 43.63269828 C 46.47091930 50.18355685 42.05767054 C 47.45453951 50.49114658 41.10585171 H 47.30859731 51.34473754 40.44136741 C 45.21525766 51.00739646 42.16470972 H 44.55961421 50.84374537 41.29645112 H 44.64289683 50.75240033 43.06495405 H 45.44133482 52.08206878 42.19907278 C 48.82498177 48.61871197 41.82161253 C 53.54404658 47.47971402 42.39958255 C 52.31382749 47.66544504 43.04308074 C 50.09384832 47.80469852 41.74024478 H 49.93739648 46.85666133 42.27493294 C 51.38242003 48.52366526 42.22190974 H 51.12440446 49.45794097 42.73697554 C 52.06658767 47.07464819 44.28259369 N 51.43424548 47.92503656 39.88170196 C 53.60066499 48.23652440 41.09680028 H 54.31576326 49.07073317 41.15358745 H 53.90702248 47.61024483 40.24659486 C 52.15759536 48.75079265 40.90130584 H 52.13794405 49.78200197 40.52256937 N 50.38320727 47.42874794 40.31032413 C 48.61005466 49.72435529 40.98673030 H 49.34617769 49.98516049 40.22522879 C 54.53465086 46.69365737 42.98799570 H 55.49226961 46.54177622 42.48803147 C 54.28680591 46.10045330 44.22829205 H 51.10943493 47.22056549 44.78617181 C 53.06074998 46.29169885 44.87374126 H 52.88030272 45.82547210 45.84227682 H 55.05372783 45.48342424 44.69646673 NAME = C12H10N2O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H10N2O2/c15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16) # SMILES : OC(=O)c1cccnc1Nc1ccccc1 # Smarts: Unknown # Reference code: TOKSAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.12376503 32.98264284 19.51190551 H 28.32311325 32.24975089 19.40842610 C 30.04132383 32.82974217 20.55186231 H 29.96673708 32.00136259 21.24778325 N 31.49331671 31.81241245 22.90851461 C 33.64817014 32.21360092 24.64198070 H 34.49050965 32.38021360 25.31038635 C 32.80270770 31.12696291 24.81928286 H 32.95258739 30.41190492 25.62538021 C 31.74371384 30.98252649 23.91869780 H 31.05012168 30.14241082 24.01665980 C 31.08035560 33.76452257 20.70084385 C 31.16864012 34.83711575 19.79152748 H 31.97402923 35.56509481 19.90380113 C 30.24602845 34.97401148 18.76156844 H 30.33578098 35.81255382 18.07100153 C 29.21279541 34.04506204 18.61267034 H 28.48819569 34.15001182 17.80601418 N 32.06684581 33.73208937 21.69644237 H 32.75564553 34.49409544 21.66523320 O 34.21633253 35.11636062 22.51734183 C 33.42978521 33.11673529 23.59528149 C 34.31898980 34.26552134 23.40254772 O 35.32756958 34.34143453 24.31599158 H 35.83327830 35.13981671 24.07253782 NAME = C18H16O4S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H16O4S/c1-18(2)21-16(19)13(17(20)22-18)10-12-8-4-6-11-7-5-9-14(23-3)15(11)12/h4-10H,1-3H3 # SMILES : CSc1cccc2c1c(ccc2)[CH][C]1C(=O)OC(OC1=O)(C)C # Smarts: Unknown # Reference code: XEPSOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.52014116 20.33759522 22.66990062 O 12.91255338 21.79431853 24.45177878 C 13.49697372 22.72247297 22.30856660 C 13.60968843 21.36084193 21.75477407 C 13.71235897 20.65576592 24.06357591 C 12.91013529 22.90866205 23.64621407 H 13.70617025 18.56545622 24.57926691 C 13.15628156 19.47709628 24.83927333 H 12.09824092 19.33974887 24.59038371 S 11.79299009 24.44107759 19.93139418 O 12.38287473 23.92148984 24.06217813 C 12.17461620 26.07870308 20.49937173 C 11.45621837 27.15903371 20.02100211 C 11.77346107 28.46926968 20.43761984 C 12.80306407 28.67935431 21.32746895 C 14.61227014 27.80357734 22.76856970 C 14.01278110 25.16968586 21.93120217 C 13.25684583 26.26077180 21.40998460 C 13.56421391 27.59656222 21.83767260 C 13.81376681 23.77318260 21.48132024 C 10.53911481 23.90693290 21.13431212 H 10.64219439 26.98946876 19.31714362 H 11.19731023 29.30996685 20.05233568 H 13.04892869 29.68916656 21.65842513 H 14.24007704 23.48971801 20.51739832 H 10.84778735 24.18113650 22.14805737 H 10.48519473 22.81459060 21.04837090 H 9.56682306 24.34659206 20.88705112 C 15.18936450 20.92186507 24.35087449 H 15.55943609 21.77548502 23.76963808 H 15.78296242 20.03895133 24.08636243 H 13.24940520 19.66041732 25.91575737 H 15.32564697 21.13951347 25.41667245 C 15.32478826 26.73563031 23.26407074 C 15.02224715 25.42448259 22.84795467 H 14.83670187 28.82101586 23.09043672 H 16.12703689 26.89502498 23.98396248 H 15.59584152 24.58885921 23.24797253 NAME = C7H13O5P:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C7H13O5P/c1-10-7(8)6-4-3-5-12-13(6,9)11-2/h6H,3-5H2,1-2H3/t6-,13+/m1/s1 # SMILES : COC(=O)[C@H]1CCCO[P@@]1(=O)OC # Smarts: Unknown # Reference code: TOKWEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.32964037 25.43807543 25.72662591 C 27.35468237 25.95205298 24.29491157 C 26.06345765 29.54431864 23.43735742 O 25.84968081 28.86935234 27.99043753 O 26.32201298 28.81813282 24.65807645 H 26.77749184 26.05652855 27.73213998 H 25.74185226 26.72281547 26.47663904 H 26.70356707 24.53358722 25.75806467 H 26.33958426 26.20395737 23.94736248 H 27.78475470 25.21452694 23.60669590 H 26.21724005 28.89651693 22.56302862 H 26.74473591 31.35794656 28.37477302 H 25.01627062 29.85870141 23.48439374 H 26.71881441 30.42126935 23.36563620 O 28.20279367 27.12616568 24.16630396 P 27.84543994 28.44235267 25.03055244 C 27.61260650 27.77552389 26.72827364 C 27.01550566 28.81803677 27.65812429 O 28.85136949 29.49964640 24.83097617 H 28.64772630 27.58320540 27.05174903 H 28.34727242 25.12990687 26.01443500 C 27.49621852 30.76243629 28.90736925 O 27.96797039 29.68478434 28.07301718 H 27.05471050 30.37061177 29.83203158 H 28.38071744 31.36616758 29.12607873 NAME = C8H8N2O4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H8N2O4/c1-3-4(2)10-6(8(13)14)5(9-3)7(11)12/h1-2H3,(H,11,12)(H,13,14) # SMILES : OC(=O)c1nc(C)c(nc1C(=O)O)C # Smarts: Unknown # Reference code: SAGMEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.67595805 26.23023631 20.63665969 H 24.09613824 26.14428414 21.41997697 H 24.92847203 27.71757248 21.28327817 C 25.74645357 23.90523298 22.50885314 H 24.66689103 23.82647268 22.31309473 H 26.24540183 23.89851069 21.52830566 O 27.00700338 25.52336540 27.45716962 H 27.61064562 25.37284745 28.21171482 O 28.99988579 25.88224669 26.42703766 N 26.02013621 27.53203798 23.50390123 N 26.69392027 25.00085866 24.44807788 C 26.62762366 27.37521202 24.68763230 C 25.74325086 26.44395026 22.78397956 C 27.78999748 25.85709995 26.40768959 C 26.98303813 26.10140568 25.15396636 C 26.07178555 25.15168088 23.27317702 H 26.07181192 23.02979971 23.07876350 O 26.64254490 29.74675108 24.88071581 H 26.86161101 30.44943234 25.52327479 O 27.32671707 28.52811512 26.66193294 C 26.90671152 28.58458465 25.52100788 NAME = C15H14N2O2(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H14N2O2/c1-9(18)13-10(2)19-15(17)12(8-16)14(13)11-6-4-3-5-7-11/h3-7,14H,17H2,1-2H3/t14-/m1/s1 # SMILES : N#CC1=C(N)OC(=C([C@@H]1c1ccccc1)C(=O)C)C # Smarts: Unknown # Reference code: XETLUE01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.64169174 26.87105145 35.81432359 C 32.45527165 25.82331802 35.51895431 C 30.33109403 27.23804760 35.20475160 C 32.07772190 24.87997623 34.42899461 C 33.10562906 23.85205321 33.99441568 C 32.44062832 24.10076027 37.94934522 H 29.56406006 26.48988386 35.44370001 H 30.39577178 27.25409047 34.11085330 H 32.69244315 23.28595787 33.15490726 H 31.56251037 24.72822168 37.79218767 H 31.44596537 22.82360710 39.37129002 O 31.95987294 27.79089132 36.79978194 H 32.82833350 29.69132546 37.96515854 H 30.01694825 28.21779429 35.58129755 N 36.52221833 27.07743443 37.98771034 C 33.72892737 25.57167090 36.30472535 C 34.12776412 26.82558284 37.06421342 C 33.21448922 27.79836511 37.33694521 C 33.62203519 24.37351120 37.25061421 C 32.37413606 23.02703544 38.83703342 C 33.49027376 22.21281923 39.03871357 C 34.67313716 22.47891895 38.34714380 C 34.73598874 23.55145394 37.45750170 C 35.43481762 26.95696673 37.57266640 H 34.54208985 25.34702122 35.59737339 H 34.04820176 24.32785525 33.68638832 H 33.34727469 23.16268104 34.81598125 H 33.43756174 21.37292391 39.73114276 H 35.54974512 21.84925088 38.49906047 H 35.66319799 23.75955638 36.92065613 N 33.37435852 28.86312109 38.17434900 H 34.31360434 29.02724401 38.52042550 NAME = C15H15NO5:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H15NO5/c1-8(2)15(18)21-11-7-9-5-6-10(19-3)13(20-4)12(9)16-14(11)17/h5-7H,1H2,2-4H3,(H,16,17) # SMILES : COc1c(OC)ccc2c1[nH]c(=O)c(c2)OC(=O)C(=C)C # Smarts: Unknown # Reference code: XEXNIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.92498564 21.79802592 21.20919664 H 18.18385111 23.49524682 23.76185902 O 23.73997346 21.83980844 24.17683008 C 29.24541566 21.54669290 23.24673366 H 28.71253441 20.72077409 22.75143899 H 29.52039210 21.24940816 24.26400459 H 30.14816586 21.80115589 22.67666526 C 19.74145873 21.75241839 22.29145761 H 20.35638900 20.92898016 22.67985169 C 26.46985700 24.16070263 19.97640339 H 25.95661782 24.55074309 19.09760445 C 27.85229518 24.24233596 20.05626846 H 28.40936691 24.69948270 19.24232818 H 30.58325010 23.90144992 19.39255286 N 25.68247637 22.52936372 23.17500587 O 22.24625687 22.76408274 22.00711311 O 28.38099524 22.68976032 23.39171478 C 26.40197151 23.08818078 22.14542586 C 27.80238580 23.15116857 22.23175195 C 25.71310500 23.59158324 21.01316333 C 28.52975609 23.74912863 21.18853169 C 24.28529428 23.49239901 21.00611214 H 23.72257663 23.87800069 20.15478510 C 24.29774803 22.38520863 23.22820072 C 23.61604883 22.93304103 22.04593058 O 21.97183810 24.49626719 23.46927408 C 21.50394695 23.54440221 22.89180935 C 20.09733067 23.04699919 22.96347018 C 19.22571040 23.79585237 23.65468321 H 19.54740478 24.72129746 24.12993570 C 30.66225179 24.43755666 20.35104399 H 31.69586193 24.39214558 20.70731194 H 30.37224737 25.48994466 20.20968786 O 29.87999804 23.81352698 21.36710915 H 26.20216916 22.19375053 23.98376942 NAME = C17H18N2O(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H18N2O/c20-17(19-13-7-12-18-19)16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,12-13H2 # SMILES : O=C(C(c1ccccc1)c1ccccc1)N1CCCN1 # Smarts: Unknown # Reference code: XEXWON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.55695134 17.64420616 28.98971625 C 34.66269654 19.06579150 27.63284482 H 33.64738478 18.70182817 27.79073177 C 34.90067471 20.12628985 26.75879609 H 34.07253720 20.59688507 26.22830340 C 36.20330752 20.58804062 26.56299247 H 36.38686908 21.41710405 25.87686680 N 40.59068012 20.13431428 25.50580123 O 39.37001733 18.34450781 26.13490442 C 42.17225403 20.46761783 23.78376968 H 42.26327763 20.22368188 22.71876133 C 41.43756671 19.36957758 24.57229925 H 40.79565143 18.73730405 23.94393560 H 42.12288662 18.70603776 25.11775707 C 39.54037918 19.56240420 26.17018372 C 37.28352109 20.00306012 27.23348849 C 37.03343788 18.94004489 28.11026509 H 37.85950974 18.46968237 28.64107607 C 40.26416212 20.05542411 28.94735371 H 40.45342339 19.06393142 28.53367851 H 41.55176264 19.74277181 30.64678231 N 40.78409049 21.53993337 25.40867835 C 41.30548165 21.71330961 24.04426777 H 41.85160218 22.66126871 23.97286270 H 40.45186015 21.74976762 23.35100262 H 43.18477741 20.62084952 24.18219857 C 38.68203731 20.53928862 26.99126727 H 38.59689137 21.45585480 26.39072508 C 39.39977887 20.93189112 28.27861872 C 39.17877882 22.20298319 28.82495437 H 38.50900725 22.89406686 28.31080281 H 41.51185780 21.80024873 26.08536369 C 39.79705238 22.58796097 30.01355268 H 39.61164668 23.58118405 30.42331102 C 40.65264603 21.70507588 30.67645462 H 41.13728852 22.00419229 31.60574960 C 40.88407673 20.43884114 30.13841840 NAME = C6H12N6O9:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C6H12N6O9/c1-19-4-7(10(13)14)5(20-2)9(12(17)18)6(21-3)8(4)11(15)16/h4-6H,1-3H3/t4-,5+,6- # SMILES : CO[C@@H]1N(N(=O)=O)[C@H](OC)N([C@@H](N1N(=O)=O)OC)N(=O)=O # Smarts: Unknown # Reference code: XEXYII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 151, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.60936521 33.16909700 23.49404864 O 20.39958491 31.16112882 24.91496532 O 23.03777320 32.56809376 21.55266787 N 21.04674047 33.31277294 24.90035224 N 23.37570883 33.58257282 22.14395831 C 21.36209498 33.22300932 23.47440121 C 19.17629352 33.10214308 22.55287604 H 21.50563750 32.15838425 23.24865568 H 19.34451482 32.04481558 22.29634134 O 20.09236843 32.38899447 26.70708514 N 20.46459294 32.20447189 25.55497389 O 22.19518839 36.19018865 23.06275525 O 19.97241155 35.31286345 25.33730313 O 20.41275845 33.81837091 22.63967303 O 24.31264399 34.32355438 21.88305854 N 22.36153821 35.22974997 25.23639389 N 22.62498604 33.91150355 23.30867339 C 22.84465520 35.23715843 23.85352297 C 22.69298755 37.51570406 23.26657758 H 23.92661027 35.41409935 23.89730715 H 22.17977797 38.14688533 22.53539617 H 23.78049651 37.55928523 23.09721565 H 22.46915749 37.88219202 24.28122419 O 24.35812623 36.03311813 25.91109085 O 22.86741584 35.48505168 27.41806784 N 23.26945644 35.59703987 26.26574958 C 21.11710277 34.55763707 25.62360721 C 19.80175952 36.42753216 26.21781725 H 21.20155755 34.33408918 26.69458068 H 18.84184911 36.87901762 25.95123065 H 20.60110423 37.17318636 26.08352813 H 19.78185546 36.10272405 27.27003483 NAME = C16H12F5NO3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H12F5NO3/c17-10-9(11(18)13(20)14(21)12(10)19)8(6-23)22-16(25)15(24)7-4-2-1-3-5-7/h1-5,8,15,23-24H,6H2,(H,22,25)/t8-,15-/m0/s1 # SMILES : OC[C@@H](c1c(F)c(F)c(c(c1F)F)F)NC(=O)[C@H](c1ccccc1)O # Smarts: Unknown # Reference code: XEYKOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.86462162 19.03860190 16.52404810 O 13.01614504 19.64638150 16.43452022 H 13.31303854 19.40279321 17.32422762 O 6.70280710 19.45578641 16.46434946 H 6.50483407 18.58066036 16.83256481 C 8.08545884 19.51002974 16.14460850 H 8.23120317 20.41703235 15.54384308 H 8.39887398 18.64505643 15.53454414 C 8.98785963 19.63375795 17.39906238 H 8.72022856 20.56702726 17.91057119 C 11.04355292 20.96839359 17.14942014 C 12.45377325 20.96154695 16.50600543 C 12.35099714 21.53748720 15.10502128 C 12.35207875 21.25735058 12.69903454 H 12.46722050 20.61140958 11.82842756 C 12.48880906 20.71824537 13.97983524 H 12.71857588 19.66230497 14.10890305 F 9.86899019 16.91403515 16.96361444 F 7.64844961 19.91264422 19.90681140 F 7.22784790 17.88780675 21.64254766 F 8.12227612 15.37051451 21.06427369 F 9.44657189 14.89841905 18.71669286 O 10.58810019 21.96827251 17.69233416 C 8.77458182 18.48792959 18.37421993 C 9.20999845 17.18489046 18.11505833 C 9.00533753 16.13100986 19.00287519 C 8.33047661 16.37039824 20.20138819 C 7.87480273 17.65601202 20.49330179 C 8.09984261 18.69054002 19.58250922 C 12.07340417 22.90018238 14.93445526 H 11.95364865 23.54023818 15.80872997 C 11.93519773 23.43334744 13.65420384 H 11.72117108 24.49520689 13.53327353 C 12.07351991 22.61375299 12.53162371 H 11.96818230 23.03281403 11.53104741 H 13.07446491 21.62283370 17.13068254 NAME = C14H13NO5(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13NO5/c1-2-18-14(17)13-9(6-16)3-8-4-11-12(20-7-19-11)5-10(8)15-13/h3-6,13,15H,2,7H2,1H3/t13-/m0/s1 # SMILES : CCOC(=O)[C@H]1Nc2cc3OCOc3cc2C=C1C=O # Smarts: Unknown # Reference code: XEZWOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.55450589 18.41980218 29.52726397 C 20.66339013 17.61746057 30.34530478 H 19.92998691 18.20931298 30.94828096 O 20.69036529 16.39219232 30.40925700 C 22.51153266 17.73198864 28.58994531 C 21.82885993 17.43631422 27.22753990 O 20.63802463 17.46255433 27.01924000 C 22.26219905 16.79363057 24.97678215 H 21.60271287 15.91842983 25.05965141 C 22.40533066 21.99020329 28.79433724 H 21.54421329 22.50687363 29.21489373 C 22.49613437 20.57435765 28.86161202 C 21.54211346 19.78112571 29.57416601 H 20.80587001 20.28386129 30.20707265 C 23.45337777 16.53183572 24.08201687 H 23.10739130 16.28150726 23.07038604 H 24.09909162 17.41674127 24.01120230 H 22.77409951 16.74839143 29.01158426 O 22.76760652 17.11389847 26.30266032 H 24.05332498 15.69133505 24.45392680 N 23.72127194 18.53218919 28.46116266 H 24.47865920 18.08359199 27.95767176 C 24.66409186 20.62374706 27.68250269 H 25.53121430 20.12359630 27.25402631 C 24.53098803 21.99509607 27.64200272 C 23.42537012 22.66799599 28.18004373 C 23.62310830 19.89830816 28.30143088 O 25.37970763 22.89270067 27.05574421 C 24.87794993 24.19167967 27.44025654 H 25.52040674 24.59502674 28.24398291 H 24.87085189 24.84794017 26.56110727 O 23.54279334 24.02150681 27.92240538 NAME = C11H19N3O5:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C11H19N3O5/c1-18-12(7-8-14(16)17)10-5-3-4-6-11(10)13(9-15)19-2/h7-11H,3-6H2,1-2H3/b8-7+/t10-,11+/m0/s1 # SMILES : CON([C@H]1CCCC[C@H]1N(C=O)OC)/C=C/N(=O)=O # Smarts: Unknown # Reference code: XIDGIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.25345716 26.25166171 33.76359297 C 22.83370067 26.35096055 33.45978689 H 22.36091837 25.84571255 34.31439783 O 25.90627909 26.07847005 35.36629550 C 22.67679578 26.39706732 30.87749923 C 22.40921113 25.61837700 32.17195119 H 22.89354968 24.63225456 32.15108399 H 21.32626265 25.42749749 32.25187423 C 24.74132266 25.99293441 35.02592935 H 23.91917175 25.64813139 35.69244929 C 26.05266347 25.87227132 32.30329623 H 26.70954636 25.48565354 33.09162446 H 26.64035147 26.43272203 31.56789617 H 25.51494455 25.05068426 31.80687271 H 22.35949065 28.37261863 30.03078307 O 25.13055150 26.84123350 32.83872615 C 22.28327937 27.81241028 33.44744046 H 21.18521771 27.71199469 33.48208695 N 22.62917693 28.55280775 34.65980830 O 22.02663173 27.99610064 35.81391435 C 22.62540804 28.58374848 32.16792528 H 23.71137453 28.71567347 32.07572284 H 22.17183149 29.58369730 32.22136211 N 25.58702509 30.22577268 36.09828991 O 26.09908244 30.61019898 35.03274241 C 22.10540650 27.81756634 30.94446063 H 21.00343539 27.77172834 30.98259319 H 23.75673166 26.45054908 30.68288900 O 26.06452838 30.45358238 37.22237330 C 23.81902538 29.16985407 34.86971098 H 24.34890621 29.48071646 33.97002436 C 24.36778005 29.47697311 36.06898502 H 23.99262400 29.19460979 37.04394867 C 20.94202331 28.83715368 36.24415304 H 20.15774053 28.90225939 35.47489365 H 20.54182283 28.34631119 37.13816452 H 21.30188745 29.84372946 36.49890632 NAME = C13H15NO7S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H15NO7S/c1-13(11(15)19-2)10(9-7-5-4-6-8-9)14(12(16)20-3)22(17,18)21-13/h4-8,10H,1-3H3/t10-,13-/m1/s1 # SMILES : COC(=O)N1[C@H](c2ccccc2)[C@](OS1([O])[O])(C)C(=O)OC # Smarts: Unknown # Reference code: XIGFOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.22917405 20.00772241 22.32806327 C 28.09061347 19.10134555 21.60751908 H 28.49295935 19.68915428 20.77829807 H 28.89957709 18.74491669 22.25600046 H 27.52043352 18.24275303 21.23342670 S 24.98524265 19.97830721 25.45887502 O 26.75926800 18.31631971 23.80181942 O 23.91613877 19.09109903 25.09119703 O 25.83489103 19.67821842 26.57472692 C 26.64492542 19.46207834 23.42449197 H 26.91952559 23.69980688 22.13807813 O 24.43906109 21.48713643 25.67198578 O 24.67185458 24.11411418 26.03108598 O 24.45227911 24.52930221 23.80523850 N 25.87308936 20.42142872 24.06667609 C 26.99460255 22.65052636 24.01968854 C 27.44361177 23.59394710 23.08913811 C 28.54899784 24.39646760 23.36909255 H 28.89169865 25.12462163 22.63391204 C 29.22080189 24.25536416 24.58455580 H 30.08703978 24.87845366 24.80620896 C 28.78454807 23.30699616 25.51126391 H 29.30686385 23.18939047 26.46024585 C 27.67808028 22.50534540 25.23297371 H 27.34965946 21.76895393 25.96577317 C 25.75926481 21.83192039 23.69314650 H 25.56431332 21.89893395 22.61511644 C 24.44422994 22.26309889 24.44574557 C 23.18167464 21.99448122 23.62705569 H 23.15728725 22.64916321 22.74932711 H 23.14735361 20.94800873 23.30115649 C 24.53453182 23.73234152 24.89638663 C 24.68465261 25.93248709 24.06051160 H 24.52547042 26.43199561 23.10150016 H 23.98568263 26.30745740 24.81658854 H 25.71490096 26.08047628 24.40752504 NAME = C8H7IO:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 # SMILES : CC(=O)c1ccc(cc1)I # Smarts: Unknown # Reference code: EYITAH01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.90998755 44.14353046 34.24867327 C 39.98284547 44.50008985 33.25697284 H 40.36354327 44.83431303 32.29213800 C 38.61532963 44.43030786 33.49513750 H 37.90636404 44.71003093 32.71794184 C 38.16255604 43.99672440 34.74586759 C 42.37088703 44.24255411 33.92482704 C 43.38335187 43.86128164 34.98703197 H 44.38881544 43.99516081 34.57817890 I 36.09392789 43.88625868 35.12006474 C 39.06314586 43.63600281 35.75001558 H 38.70381359 43.29947028 36.72066824 C 40.43144650 43.71186821 35.49474135 H 41.12446322 43.42778338 36.28586299 H 43.27003685 44.48548327 35.88510313 H 43.25462282 42.81507801 35.29993310 NAME = C20H14O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C20H14O3/c1-11-8-12(2)16-14(9-11)18(21)19(22)17-15(10-23-20(16)17)13-6-4-3-5-7-13/h3-10H,1-2H3 # SMILES : Cc1cc(C)c2c(c1)C(=O)C(=O)c1c2occ1c1ccccc1 # Smarts: Unknown # Reference code: XILYEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.03936569 47.37935107 47.16755980 C 42.05893627 47.94960400 48.25382416 O 42.67319155 47.34187625 46.00307444 O 40.95160003 48.31379935 47.89991626 C 42.50218374 48.02225585 49.67912582 C 41.60621718 48.53915917 50.61121184 H 40.62892750 48.86137066 50.24958168 C 41.94833693 48.64200117 51.96270138 C 43.22227229 48.20903771 52.34151892 C 40.97439885 49.19013810 52.96905860 H 40.59484928 50.17368086 52.65939424 H 41.43404279 49.29808154 53.95873755 H 40.10182386 48.52883112 53.07299949 C 46.36395739 45.34940187 42.96603067 H 46.58850344 45.07255614 41.93610472 C 45.10819179 45.07279465 43.51043930 H 44.34850536 44.57671070 42.90668093 C 46.42326992 46.26375536 48.03960307 H 47.43317117 45.87431156 48.07169509 C 45.51489582 46.41104878 47.02739428 C 45.77417083 46.07393357 45.61959832 C 47.03272330 46.35474367 45.05910759 H 47.77760356 46.88470666 45.65351290 C 47.32565748 45.99398123 43.74546418 H 48.30414273 46.22841181 43.32626521 C 44.81232772 45.43218915 44.82316790 C 44.33017434 46.93972719 47.67357421 C 44.63362316 47.07340625 49.02238210 O 45.90782055 46.65885328 49.24963279 H 43.50996174 48.28179920 53.39248705 C 44.16070628 47.68214877 51.44286921 C 43.79329807 47.58657338 50.08063755 C 45.49966324 47.24855403 51.97808591 H 45.54108065 47.40528983 53.06213605 H 46.32430242 47.81005650 51.51929116 H 45.69573310 46.18694082 51.77768296 NAME = C15H12BrNO:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12BrNO/c1-15(10-5-3-2-4-6-10)12-9-11(16)7-8-13(12)17-14(15)18/h2-9H,1H3,(H,17,18)/t15-/m0/s1 # SMILES : Brc1ccc2c(c1)[C@](C)(c1ccccc1)C(=O)N2 # Smarts: Unknown # Reference code: XIQSIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.18484707 17.41410465 24.65046357 Br 17.94380187 22.87226782 28.43838937 O 22.71305504 19.88177376 23.14489082 N 22.02479231 21.87570464 24.10045577 C 21.12665456 22.29434233 25.08284534 C 20.77424359 23.58778736 25.45268932 C 19.81978319 23.74730104 26.46382456 C 19.24737125 22.62804453 27.06627486 C 19.60455505 21.32731832 26.69320593 C 20.55743479 21.16788993 25.69789102 C 21.12411197 19.90941264 25.07512605 C 22.06845393 20.49769295 23.97146416 C 20.01825690 19.08466616 24.38363599 C 21.97665021 19.06750559 26.03167310 C 22.35905481 19.55072238 27.29003672 H 22.54696971 22.48753222 23.48334198 H 21.21819858 24.46015587 24.97421967 H 19.52165283 24.74556713 26.77754864 H 19.15285164 20.46650178 27.18358501 H 19.38175948 18.60113798 25.13504583 H 19.39130617 19.73463465 23.76023172 H 20.45290279 18.31254912 23.73886256 H 22.02714194 20.53488898 27.61707575 C 23.59952641 17.52246987 27.74001036 C 23.23725899 17.03786613 26.48228473 H 24.22284638 16.92203309 28.40237198 H 23.58261116 16.05767251 26.15333531 C 23.15976360 18.78403769 28.13808123 H 23.43909033 19.17949229 29.11476312 NAME = C10H11N5O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H11N5O/c1-3-4-6-5-12-8-7(13-6)9(16-2)15-10(11)14-8/h3-5H,1-2H3,(H2,11,15) # SMILES : C/C=C/C1=N[C]2C(=[N]=C(N=C2OC)N)N=C1 # Smarts: Unknown # Reference code: TORKIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.91625980 29.06435527 27.60980122 H 31.40986352 29.51120347 25.99176019 O 35.82431241 30.98896876 26.05067035 N 36.51024667 30.82541032 28.70947722 N 33.05711867 29.57385974 28.74185706 N 33.72477544 30.15469197 26.48524066 C 34.91092339 30.52215647 26.90667053 C 35.29217641 30.44749267 28.29744273 C 32.85172439 29.68975217 27.43546816 C 35.43823645 31.05845781 24.66626894 H 38.92758889 31.68761523 28.74233219 H 34.57812704 31.72725267 24.53525002 H 36.31661931 31.45279289 24.14798727 H 35.17651878 30.06341296 24.28484158 C 34.27996278 29.95101708 29.17695555 N 34.54476130 29.85176377 30.50927613 C 35.74806423 30.22854552 30.89466029 C 36.75983733 30.72096903 30.01823451 C 38.06235873 31.10964498 30.55388368 C 39.08357400 31.58477216 29.82019005 C 40.41386788 31.98277355 30.36339673 H 38.18392145 30.99382553 31.63514641 H 40.63287554 33.03821570 30.13651567 H 35.96394306 30.14976498 31.96584605 H 40.47520423 31.84525230 31.45068862 H 41.22184926 31.39794645 29.89586270 NAME = C17H11N3O3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C17H11N3O3/c18-10-14-13(15-7-4-8-23-15)9-12(11-5-2-1-3-6-11)17(16(14)19)20(21)22/h1-9H,19H2 # SMILES : N#Cc1c(cc(c(c1N)N(=O)=O)c1ccccc1)c1ccco1 # Smarts: Unknown # Reference code: XIQYAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.45191163 71.78379608 77.64646455 C 41.79324039 72.94127616 77.38209080 H 42.31660073 73.64254889 76.74415192 N 44.85210212 69.99058206 76.52875216 H 45.34059948 67.76599272 77.61871458 N 44.81694191 67.27029600 78.33119219 N 43.47877973 66.03703085 80.55271614 O 44.18562962 65.25098235 79.88184894 O 43.23012366 65.86764518 81.74600514 C 40.57660946 72.95501225 78.00800556 H 39.84150300 73.75028523 77.96887416 C 40.47845430 71.72323885 78.70763728 H 39.64041228 71.38711862 79.30655943 C 41.64713413 71.02848114 78.46276524 C 42.12224312 69.73386972 78.89736767 C 41.36821604 69.04045957 79.86295844 H 40.43411467 69.46777865 80.21890285 C 41.75321204 67.80565118 80.36700411 C 42.95001347 67.22004547 79.89429032 C 43.70693688 67.82873115 78.85149493 C 43.28111024 69.11668743 78.38056106 C 40.82668267 67.12951117 81.31056249 C 40.41636212 67.77532035 82.48457881 H 40.84582028 68.74361898 82.74207077 C 39.49443896 67.17069854 83.33805212 C 38.96054795 65.92079985 83.02250525 H 38.23928294 65.44893760 83.68924925 C 39.35556208 65.27684697 81.84808040 H 38.93853951 64.30343852 81.59075132 C 40.28315046 65.87431364 80.99859843 H 40.58415622 65.36920443 80.08026982 H 45.02818979 66.30877888 78.58335394 H 39.19688814 67.67675671 84.25633870 NAME = C18H20:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H20/c1-17(2)13-9-5-7-11-15(13)18(3,4)16-12-8-6-10-14(16)17/h5-12H,1-4H3 # SMILES : CC1(C)c2ccccc2C(c2c1cccc2)(C)C # Smarts: Unknown # Reference code: XIRYIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.12705668 30.99731417 25.93172847 H 20.46181029 31.00104148 25.06834809 C 22.03944249 29.95894574 26.12437351 H 22.10230654 29.13403787 25.41475018 C 21.91236976 32.07270555 27.98678600 H 22.47505635 29.66788213 30.54458674 H 20.35754679 32.83545605 26.69263383 C 21.77078163 33.25788908 28.93935072 H 19.58768578 33.35197495 28.67077069 C 22.05881500 34.56108273 28.14827552 H 21.94451667 35.44718556 28.78511500 H 21.37431721 34.67041500 27.29778752 C 22.68957132 34.23191800 31.06950957 H 21.98182957 35.04926347 30.93162282 C 22.73176957 33.18924910 30.12417126 C 20.31876334 33.27788755 29.48555442 H 20.15760341 34.13008079 30.15758086 H 20.11071115 32.35783001 30.04677084 C 22.87082868 29.98728200 27.23489043 H 23.57857043 29.16993653 27.37277718 C 22.82863043 31.02995090 28.18022874 C 25.24163666 30.94131246 28.81884558 H 25.40279659 30.08911922 28.14681914 H 25.44968884 31.86137000 28.25762916 H 25.20285321 31.38374395 31.61176617 C 23.78961836 30.96131092 29.36504928 H 25.97271422 30.86722507 29.63362930 C 23.50158500 29.65811727 30.15612448 H 23.61588334 28.77201444 29.51928500 H 24.18608280 29.54878500 31.00661247 H 23.08534366 34.55131787 27.75981326 C 24.48554343 32.18801654 31.44873168 C 24.43334331 33.22188582 32.37267154 H 25.09858970 33.21815851 33.23605191 C 23.52095751 34.26025426 32.18002649 H 23.45809346 35.08516212 32.88964982 C 23.64803024 32.14649445 30.31761401 NAME = C16H17NO3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H17NO3/c18-14-8-4-7-12-9-16(12,14)17-13(10-20-15(17)19)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13+,16-/m1/s1 # SMILES : O=C1OC[C@H](N1[C@@]12C[C@H]2CCCC1=O)c1ccccc1 # Smarts: Unknown # Reference code: XIXDIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.96700734 20.87786876 23.47767558 C 18.07262791 19.23485089 23.64941551 C 17.68270476 17.88465260 24.24782056 H 18.25834738 17.60410279 25.12556902 H 16.61981313 17.66774918 24.32746642 C 18.35194320 17.90866487 22.91860874 H 19.40780136 17.64241070 22.91738347 C 17.60552192 17.60950668 21.63715044 H 17.64017262 16.52702854 21.44041697 H 18.13283873 18.09877393 20.80144276 C 16.15150646 18.08593553 21.68905923 H 15.66036264 17.89535167 20.72467689 H 15.59237382 17.49460973 22.42904314 C 16.05802880 19.57783219 22.02361473 H 16.30985500 20.17770327 21.13218725 H 15.03598379 19.87647909 22.29532803 C 16.99335099 20.12292440 23.09977826 O 18.51186174 19.80029284 26.49716826 C 19.20018330 20.23770535 25.60653920 O 16.92637248 21.29803028 23.43219198 H 19.30752949 21.69426461 23.13932627 H 19.47875430 21.45887300 20.89562231 O 20.20608807 21.15354570 25.81801095 C 20.63280810 20.26810678 22.26661915 C 21.59780047 19.25816508 22.38153300 H 21.90289164 18.90895104 23.36905224 C 22.15278569 18.67585784 21.24384070 H 22.90110499 17.89006164 21.34754338 C 21.75015094 19.09429516 19.97232034 H 22.18418839 18.63676276 19.08352528 C 20.79087822 20.09883669 19.84729046 H 20.47074212 20.43073465 18.85965668 C 20.23667298 20.67920016 20.99011805 C 20.90514796 21.39273025 24.58229579 H 21.85868439 20.84375065 24.60330715 H 21.10684844 22.46594211 24.49675968 NAME = C15H15BN6:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H15BN6/c1-4-10-17-13(7-1)20-16(21-14-8-2-5-11-18-14)22-15-9-3-6-12-19-15/h1-12H,(H,17,20)(H,18,21)(H,19,22) # SMILES : c1ccc(nc1)NB(Nc1ccccn1)Nc1ccccn1 # Smarts: Unknown # Reference code: XIXMAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.21021684 31.49050815 33.06325596 C 27.36657477 33.15721525 34.14666703 H 26.35596474 33.00825419 33.77155300 C 27.67771923 34.19452832 35.03523281 H 26.90444327 34.88409633 35.37477975 C 33.95908460 28.88056406 32.49439126 H 33.70726294 28.07732927 31.80146058 N 29.66868832 32.43488441 34.17349631 H 34.46804185 32.51465226 35.46545933 N 32.35947404 31.66745383 34.26535183 H 31.40627436 31.52484516 33.90976372 C 33.32380009 30.78967742 33.82590988 N 34.59041617 30.94288137 34.26948751 C 35.52374963 30.08353611 33.83539377 H 36.53191880 30.25003248 34.22331676 C 35.27299193 29.03900782 32.95366280 H 36.07425596 28.37392610 32.63763530 C 32.97667601 29.75378709 32.92705543 H 31.94532532 29.65691544 32.58797000 B 32.44552051 32.79179590 35.16405833 N 31.26686843 33.56586171 35.46536027 H 31.46238175 34.33614054 36.11636650 C 29.96791764 33.43532193 35.03031300 C 28.97905759 34.34040219 35.48251365 H 29.25287666 35.13721910 36.17400446 N 33.71033009 33.14216039 35.76125786 C 34.04573083 34.15224992 36.63349016 N 33.07832547 34.99921920 37.04739142 C 33.41421624 35.98041036 37.89739001 H 32.59617447 36.63821856 38.20187049 C 34.69979095 36.18529412 38.38392647 H 34.90986102 37.00102372 39.07290337 C 35.70254769 35.30658754 37.95406954 H 36.72843637 35.42220499 38.30468400 C 35.38258657 34.28526051 37.07694232 H 36.14009160 33.58547394 36.72405480 NAME = C12H12N2O2S(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H12N2O2S/c1-11-5-7-12(8-6-11)17(15,16)14-10-4-2-3-9-13-14/h2-10H,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1[N][CH]C=CC=C1 # Smarts: Unknown # Reference code: TOSDAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.80017686 35.51821489 33.31121555 C 19.90366846 36.13467122 34.51940666 C 20.99418917 35.96635395 35.44547565 C 22.24883600 35.61588913 35.07851054 H 20.22548035 33.60383838 32.35879537 H 18.89725655 35.66456401 32.71702743 H 19.07224176 36.76352039 34.84615776 N 22.58490498 35.41626423 33.72395517 N 21.93994659 34.27219579 33.11272740 O 24.29498828 35.39698333 31.88105798 S 24.24994936 35.46674693 33.32093566 H 20.81500859 36.16368746 36.50208937 H 23.04715541 35.51529074 35.81580169 C 24.84695296 32.77865920 33.29629089 C 25.37603938 31.62074884 33.85584949 C 26.02725181 31.64137374 35.09970318 H 24.34818701 32.75946492 32.33018256 H 25.28495310 30.67800799 33.31417228 H 27.51570165 30.08051629 35.12439031 C 26.13602328 32.86491046 35.77340930 C 26.61369695 30.38212742 35.67752108 H 26.64684417 32.90443875 36.73644466 H 26.89719177 30.51412527 36.72851666 H 25.90436662 29.54572795 35.61610048 C 24.96669330 33.98626752 33.99277410 C 25.60995163 34.03641354 35.23168066 O 24.74898674 36.60343256 34.06620992 H 25.71565677 34.98968020 35.74703785 NAME = C13H21N3O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H21N3O/c1-15(2)9-12-5-11(8-14-17)6-13(7-12)10-16(3)4/h5-8,17H,9-10H2,1-4H3/b14-8+ # SMILES : O/N=C/c1cc(CN(C)C)cc(c1)CN(C)C # Smarts: Unknown # Reference code: XODPIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.29788773 40.16863602 36.11154903 C 26.64801475 38.15097575 35.74980791 H 26.05961219 36.07944216 35.70581293 C 26.29787496 38.41070722 34.30198442 H 27.22254729 38.60250242 33.73400552 H 25.84778188 37.48919629 33.86644003 C 25.33747016 39.96191398 32.72664161 H 24.73786834 40.87752454 32.63668434 H 24.86602619 39.18232196 32.08689304 C 24.11695575 39.37200398 34.71556745 H 24.21773774 39.12944021 35.78060527 H 23.54840030 38.54944899 34.22662526 H 23.52729767 40.29374058 34.62720453 N 28.41877384 39.91296248 39.88668867 N 27.80262727 34.71232145 38.87498276 C 27.52812919 38.94127304 37.88054015 C 27.17477215 39.17375269 36.54266941 C 26.47280926 36.88622697 36.31571150 C 26.81686418 36.62915590 37.65001981 C 27.34561845 37.65840649 38.42577917 H 27.62961796 37.46607946 39.45957891 C 28.07428166 40.05247393 38.65634671 C 26.59976133 35.25718162 38.24943742 H 25.82629986 35.32190807 39.03139116 H 26.19623324 34.57723585 37.46397232 C 28.85530703 34.45417793 37.90260255 H 28.57334435 33.67647071 37.15750507 H 29.09602446 35.37571794 37.35843752 C 27.50289532 33.52993889 39.66642227 H 27.11250136 32.68184644 39.05968638 H 26.75306835 33.77406259 40.43096779 H 28.41307468 33.18686244 40.17619406 H 26.33990041 40.16789653 32.32778994 H 28.18604001 41.02562334 38.15918647 H 29.76118595 34.11606595 38.42234117 O 28.91339343 41.11997564 40.41177192 H 29.13042290 40.87113554 41.32474952 NAME = C12H18N2O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H18N2O2/c1-11-5-3-7-13(11)10(16)12(2)6-4-8-14(12)9(11)15/h3-8H2,1-2H3/t11-,12-/m0/s1 # SMILES : O=C1N2CCC[C@@]2(C)C(=O)N2[C@@]1(C)CCC2 # Smarts: Unknown # Reference code: XOLQUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.91093127 22.28910983 8.04235808 H 19.88484030 23.60934655 9.21820856 C 17.97222673 22.56307478 9.08001663 H 17.51516748 23.46136272 8.64931699 H 17.57785183 21.70342695 8.52153452 C 17.65582672 22.42587611 10.57946034 H 17.39540061 23.38201982 11.05504008 H 16.82855125 21.73174030 10.78208384 N 18.91038959 21.93604425 11.17077412 C 19.10345586 22.00022722 12.51136342 O 18.20776558 22.30326413 13.30241215 C 19.94229510 21.65574989 10.15184407 C 19.92165087 20.18120611 9.69773249 H 18.94933727 19.91844577 9.26124024 H 20.10845885 19.50293329 10.53833794 H 20.70159998 20.01921909 8.94332511 C 20.94920394 22.59944797 14.14872670 H 20.54379063 22.28910983 15.11726584 H 20.56988160 23.60934655 13.94141536 C 22.48249518 22.56307478 14.07960729 H 22.93955443 23.46136272 14.51030693 H 22.87687007 21.70342695 14.63808940 C 22.79889518 22.42587611 12.58016358 H 23.05932129 23.38201982 12.10458384 H 23.62617065 21.73174030 12.37754008 N 21.54433231 21.93604425 11.98884980 C 21.35126604 22.00022722 10.64826050 O 22.24695632 22.30326413 9.85721177 C 20.51242680 21.65574989 13.00777984 C 20.53307104 20.18120611 13.46189143 H 21.50538463 19.91844577 13.89838368 H 20.34626305 19.50293329 12.62128598 H 19.75312193 20.01921909 14.21629881 NAME = C12H15NOS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H15NOS/c1-14-11-6-4-10(5-7-11)12(15)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3 # SMILES : COc1ccc(cc1)C(=S)N1CCCC1 # Smarts: Unknown # Reference code: XONYOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.38220738 23.38141914 22.69333570 C 32.22868082 21.58382444 23.30394776 H 32.44288097 20.76519852 22.60710222 H 31.33073606 22.10451076 22.93949574 C 32.01597826 21.11203774 24.74850175 H 31.02421866 20.67924616 24.92715171 H 32.76883367 20.35726104 25.01917173 C 32.24512118 22.39152362 25.55488239 H 31.32297867 22.99464493 25.59562888 H 32.57793729 22.22001328 26.58453238 C 32.81792748 25.11303424 27.02600252 H 32.04334234 25.26944269 26.27481690 C 32.63028901 25.64132694 28.30470807 H 31.71619956 26.18821458 28.52525137 C 33.62431196 25.46814023 29.27576885 N 33.29414356 23.09326448 24.78829381 C 32.37645602 26.64328686 30.94059081 H 31.47260320 26.01990781 30.84866036 O 33.54693445 25.92756623 30.55930574 H 32.24996542 27.55986323 30.34266106 H 32.52269704 26.91456383 31.99067324 H 34.38194336 22.06617306 23.30821421 C 34.22159194 23.93228402 25.29970311 C 33.99165913 24.43262732 26.68160887 C 34.80497466 24.78445896 28.94370646 C 34.98892619 24.29074020 27.66222556 H 35.91946018 23.79077485 27.39634941 S 35.56414382 24.42685450 24.43496466 H 35.57150029 24.66437756 29.70828854 NAME = C12H19NO3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C12H19NO3/c1-12(2)7-16-11(15)10(13-12)8-5-3-4-6-9(8)14/h8,10,13H,3-7H2,1-2H3/t8-,10-/m0/s1 # SMILES : O=C1CCCC[C@@H]1[C@@H]1NC(C)(C)COC1=O # Smarts: Unknown # Reference code: XOPQUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.32944404 24.72100893 32.44822578 H 24.16855941 23.66719499 31.28838471 C 22.07930391 24.14684450 30.76923120 H 22.22200876 23.80139053 29.73232495 H 21.63771234 23.30388884 31.31952007 C 21.14119441 25.35632886 30.78034797 H 20.18189942 25.09287345 30.31141181 C 25.01489511 28.80690366 27.92579256 H 21.87911786 26.32674854 28.98415196 C 24.38770776 30.20559207 27.83278489 H 23.41740295 30.14329225 27.32390687 H 25.03952199 30.87856821 27.26059096 H 24.23082806 30.66508876 28.81716681 C 25.35498246 28.28998734 26.52532849 H 25.76660458 27.27109752 26.56857658 H 24.44897984 28.26478161 25.90675211 N 24.05919329 27.85620864 28.53066751 H 24.49934249 26.93356441 28.48743749 C 24.95674265 28.66519542 30.79758303 C 23.79100457 28.13449683 29.94433239 H 23.05495321 28.95812373 29.99390017 C 23.13566928 26.93679838 30.64706555 H 22.97984367 27.24175215 31.69682435 C 24.05366092 25.71923913 30.71819936 H 20.91206879 25.63368670 31.82316037 C 21.76074200 26.55299767 30.05484310 H 21.09609089 27.42776254 30.11233717 O 24.86129232 28.80187795 31.99952158 O 25.19107624 25.72548889 30.26649337 C 26.29584615 28.81591390 28.76992340 H 26.78440230 27.83047654 28.71552666 H 27.00976255 29.58159444 28.43649811 H 26.09550153 28.93354837 26.03197235 O 26.07020928 29.11438276 30.17009982 NAME = C7H8O2:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H8O2/c8-6-5-2-7(5)1-4(7)3-9-6/h4-5H,1-3H2/t4-,5-,7+/m0/s1 # SMILES : O=C1OC[C@H]2[C@@]3([C@H]1C3)C2 # Smarts: Unknown # Reference code: FAFDAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.15946762 14.86859015 11.99550712 C 17.52625114 15.99119431 12.71398387 H 19.01126993 15.04173304 14.07311401 H 17.80968495 13.85919938 12.21040192 H 18.50898785 15.02334736 10.97389772 O 17.87346174 19.58368672 13.25361697 O 19.41786747 17.98160288 13.36448071 C 17.20937924 17.41577153 12.46877308 C 16.36139840 16.54890965 13.42490700 C 19.87318673 16.69100712 12.84540174 C 18.16035082 18.42633993 13.04466716 H 16.70875960 17.74230663 11.55721801 H 15.36021277 16.30912231 13.06738521 H 16.43620346 16.73497230 14.49624109 H 20.84514859 16.54072628 13.32763182 H 20.03963493 16.79959618 11.76240819 NAME = C15H14N4O:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H14N4O/c1-3-19-13(10-17)12(9-16)18-14(15(19)20-2)11-7-5-4-6-8-11/h4-8,15H,3H2,1-2H3/t15-/m1/s1 # SMILES : CCN1[C@H](OC)C(=NC(=C1C#N)C#N)c1ccccc1 # Smarts: Unknown # Reference code: XOQJOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.52877431 29.20812314 33.45721770 N 31.76459994 26.03746290 33.04476874 N 34.18135496 29.37790157 32.50551711 H 31.85842428 31.84986433 33.84205420 O 33.12730127 28.65136504 37.62693030 N 30.83521387 28.04197964 35.69777961 C 30.96504303 28.85987222 36.70418891 N 32.82227007 29.95188731 35.63257635 C 31.81204266 27.99188405 34.74224464 C 30.00348373 29.71788586 38.85510230 H 30.99953661 29.99418096 39.20003662 C 29.83053343 29.11114129 37.59753515 C 32.73501730 29.02931415 34.62087809 C 32.29181978 29.55981959 36.92763518 C 28.53457611 28.72276311 37.20651351 H 28.40577121 28.24705535 36.23560365 C 27.44884137 28.94173618 38.04553165 H 26.45097999 28.63955329 37.72825269 C 28.91243865 29.93456289 39.69354063 C 33.28957272 31.32143868 35.39313237 C 27.63194525 29.55134954 39.29112087 C 32.20736900 32.22917555 34.81096121 H 32.60579608 33.24036050 34.65549902 H 31.34377708 32.29927629 35.48551761 C 34.39043752 29.19950757 37.99930260 H 34.89079811 28.44043421 38.60853699 H 34.26656064 30.12091158 38.59651064 H 35.01648007 29.42069541 37.11999574 H 32.17557971 30.49217902 37.50518988 H 33.65370863 31.70997453 36.35293960 H 29.06372636 30.39698513 40.66860965 H 34.15593107 31.27098438 34.71887918 H 26.77883519 29.72403671 39.94688654 NAME = C15H16N2O4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H16N2O4/c1-17-13(18)9-10(14(17)19)12(15(20)21-2)16-11(9)8-6-4-3-5-7-8/h3-7,9-12,16H,1-2H3/t9-,10+,11-,12-/m0/s1 # SMILES : COC(=O)[C@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)c1ccccc1 # Smarts: Unknown # Reference code: XOQNIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.38603134 16.94022550 22.82124947 C 34.05589456 16.81379713 23.82618602 C 34.76507977 16.53637050 26.13466910 C 33.66381250 17.16036506 25.25543595 C 33.72575524 18.70492764 25.58493155 C 35.21047960 17.68209848 27.07142550 C 33.53785459 19.64616901 24.41832183 H 34.52845854 17.67357553 27.95078809 H 34.45121892 15.64859108 26.69691359 H 32.65370188 16.78035441 25.44083624 H 35.62136851 19.68818572 23.88578238 H 32.90040474 18.88697718 26.30552370 H 35.21042355 19.72728833 26.65140723 H 31.40730656 19.80729739 24.71130035 C 32.25794675 20.10965131 24.09735557 C 32.05964354 20.94639429 23.00008840 C 33.14576892 21.33736416 22.21514923 C 34.42734802 20.88633689 22.53509283 C 34.62347452 20.04362036 23.62882600 H 35.28037357 21.19204803 21.92897186 H 32.99371076 21.99444906 21.35894854 H 31.05605093 21.29670042 22.75897912 N 35.35817374 16.30201490 23.85657276 O 36.96413053 15.68972979 25.39802625 O 37.53197401 18.33757578 27.39613074 O 36.70576112 16.49296251 28.44255871 C 36.10264766 15.94943298 22.66330043 H 37.03106494 16.53125800 22.61584830 H 35.46773305 16.17566459 21.80084268 H 36.35931013 14.88307855 22.67391017 C 35.85709572 16.12513085 25.14217244 C 36.62712320 17.56603670 27.62137559 C 38.03045286 16.19540471 28.92946744 H 37.90863528 15.34535379 29.60601529 H 38.45198292 17.05741348 29.46029394 H 38.68201514 15.92863655 28.08821998 NAME = C14H16N2O3S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H16N2O3S/c1-10-14-16-11(9-20-14)5-2-3-7-13(18)19-8-4-6-12(17)15-10/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,15,17)/b5-2-,7-3+/t10-/m1/s1 # SMILES : O=C1CCCOC(=O)/C=C/C=C\c2nc([C@H](N1)C)sc2 # Smarts: Unknown # Reference code: XORXIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.15376001 13.57788231 11.82863918 C 13.61118801 17.72160701 14.40953856 H 14.18969720 17.49118490 13.50438114 C 12.68625653 16.52728817 14.76053371 H 13.04631279 16.02433557 15.66955714 H 11.67466954 16.88523687 14.99297619 C 12.59312595 15.49737060 13.64857166 H 11.87296639 14.70258871 13.89054577 H 12.29038743 15.94105715 12.68774605 C 14.05722918 13.94241367 12.56271486 C 15.42346045 13.39197829 12.54249093 H 15.59133025 12.62559241 11.78457549 H 13.01398851 18.61740396 14.19837947 N 17.68266132 15.75072224 15.23080392 C 18.71233228 14.82904309 15.19245750 C 14.55267425 18.06353132 15.55552257 C 16.39348129 13.79748045 13.39581977 H 16.14461177 14.57120642 14.11808597 C 17.73431908 13.28171701 13.43958284 H 17.96746831 12.44337247 12.77782157 C 18.73506094 13.72386954 14.25353872 H 19.68511001 13.18759425 14.21429998 S 19.32302910 16.45366037 17.07228302 O 14.17854032 18.61007369 16.59227374 C 17.84474829 16.65065549 16.15695511 C 19.70093240 15.07308411 16.13104455 H 20.60836771 14.50611706 16.31269054 N 15.85327343 17.69319152 15.34417406 H 16.07158952 17.06995254 14.57105911 C 17.52699562 19.15114826 16.46062294 H 18.05358448 19.37201502 15.52352530 C 16.85781893 17.76956740 16.39363858 H 16.34074917 17.59771542 17.35436728 H 16.75800669 19.91310545 16.63035228 H 18.24694203 19.20155945 17.28906534 NAME = C18H21N3O6:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H21N3O6/c1-18(2,20-17(25)27-10-11-8-6-5-7-9-11)16-19-12(15(24)26-4)13(22)14(23)21(16)3/h5-9,22H,10H2,1-4H3,(H,20,25) # SMILES : COC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)OCc1ccccc1)(C)C # Smarts: Unknown # Reference code: SECTIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 11.73672447 23.09949932 21.71773626 N 11.16270740 24.49577325 19.15106947 O 12.69645542 21.27761495 22.77206325 O 13.45064418 24.48250954 19.33529373 O 12.37338749 23.54177188 17.53212250 C 11.63699380 24.47997682 21.59853031 C 12.54397802 22.49339910 22.71761590 C 11.07697251 22.11835689 20.84630592 H 10.90748470 21.22026337 21.44766949 H 10.13043640 22.50735855 20.47431116 H 11.71980609 21.83693770 20.00430427 C 10.87421201 25.15576381 20.43008459 C 9.35465625 25.08904656 20.67933050 H 8.96912064 24.06511709 20.75668344 H 8.81885130 25.60109977 19.86792732 C 12.42674894 24.20791235 18.73049515 C 13.59250021 22.80848591 17.20031897 H 13.51406056 22.64528709 16.11964210 C 13.64410668 21.51100893 17.96218504 C 14.38059578 21.40710665 19.15073426 C 14.33775662 20.23789936 19.91059426 C 13.56679756 19.15577930 19.48406363 H 13.52507215 18.24735592 20.08448847 C 12.84371006 19.24214929 18.29193952 H 12.24672868 18.39561659 17.95212727 C 12.88147797 20.41422285 17.53706264 H 12.30619015 20.48590412 16.61226659 H 10.39750649 24.14794512 18.58679963 H 9.12345237 25.60619062 21.61724426 C 11.28577677 26.63740613 20.33542897 H 10.74056498 27.08941837 19.49646231 H 11.05091317 27.17408203 21.25888705 H 12.36163688 26.72592533 20.15492800 C 13.12821639 23.43522946 23.67206459 C 12.87760628 24.78999859 23.51687101 H 14.45999616 23.44284746 17.41777206 H 14.95894695 22.26405051 19.49462981 H 14.88429999 20.18107960 20.85078035 O 13.86570460 22.90124794 24.64271267 H 14.16316191 23.68632363 25.19568586 O 14.14648466 25.33580495 25.45659657 O 13.14958740 27.00826583 24.29769571 C 13.44845563 25.71966339 24.50685238 C 13.70742427 27.93414760 25.25354487 H 14.80297915 27.88270159 25.24552498 H 13.36526406 28.92007631 24.92898653 H 13.34491634 27.71107526 26.26446221 NAME = C14H19ClO4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H19ClO4/c1-4-19-11(16)10-5-9-8(2)6-13(10,3)12(17)14(9,18)7-15/h6,9-10,18H,4-5,7H2,1-3H3/t9-,10+,13-,14-/m0/s1 # SMILES : CCOC(=O)[C@H]1C[C@H]2C(=C[C@]1(C)C(=O)[C@]2(O)CCl)C # Smarts: Unknown # Reference code: XOWDAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.11712128 28.76480605 36.45469944 O 42.91981423 25.35293534 37.14929695 O 45.71734453 25.81216529 37.68763734 C 45.00795831 27.82363027 38.82990478 C 44.66794515 26.36070414 38.48501810 C 43.37838361 26.38011489 37.61490411 C 42.82503782 27.78514793 37.36296878 C 41.52659220 27.75269833 36.56884664 C 42.69137695 28.39795717 38.73907383 C 43.79561588 28.42330458 39.50426696 C 44.38559827 25.49096642 39.71692151 H 44.25862398 27.86823606 35.71880209 H 43.55384060 25.89621799 40.30275037 H 45.89916678 27.85359082 39.46901294 H 44.13436635 24.47260545 39.39994800 H 41.67593900 27.32513910 35.57042904 H 45.37699960 24.98651419 37.29971232 Cl 45.79572049 25.36208758 40.82623574 H 44.25063723 28.25585089 41.59894429 O 43.25718339 29.77446069 34.75600240 O 43.47060472 30.85560615 36.74722722 C 43.90504343 31.83935386 33.59707763 H 43.49990965 32.71447840 33.07058733 H 44.51250830 31.26445761 32.88640922 H 44.55133224 32.19940664 34.40672409 C 42.76506895 30.99873589 34.14292962 H 42.10209880 30.64858587 33.34259223 H 42.17983405 31.55265961 34.88787826 C 43.56959932 29.84767459 36.07643001 C 44.02783557 28.49420947 36.59052717 C 45.25252304 28.61215668 37.52065685 H 45.42212718 29.66427576 37.77968673 H 46.14759280 28.22958913 37.01748701 H 41.72820004 28.79817130 39.05697146 C 43.90121507 29.00675882 40.87318561 H 44.64297338 29.82095811 40.88898949 H 42.94203996 29.41081695 41.21902508 NAME = C15H12N2O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H12N2O2/c1-19-14-7-3-5-12(15(14)18)10-17-13-6-2-4-11(8-13)9-16/h2-8,10,18H,1H3/b17-10+ # SMILES : N#Cc1cccc(c1)/N=C/c1cccc(c1O)OC # Smarts: Unknown # Reference code: XOZJEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.49429221 35.84436284 29.78560149 C 14.00708635 35.46544731 28.55068889 H 13.58390716 34.62130774 28.00975926 O 12.45232350 35.24099595 30.44618909 C 15.08093197 36.18175120 28.00190691 C 11.81865057 34.12600578 29.82368561 H 11.02814034 33.80903351 30.51032253 H 12.52808368 33.29766198 29.67413907 H 11.37320153 34.41004231 28.85795056 N 15.39681985 39.34271897 31.69217687 C 14.03658338 36.94030538 30.49822609 O 13.50268609 37.26341982 31.69685132 H 12.78120384 36.62358961 31.85652582 C 15.11439051 37.66288247 29.94642819 C 15.75301153 38.80775515 30.57925994 C 15.61801968 37.25556495 28.68973921 H 16.45166189 37.81594610 28.26556278 H 14.37048381 41.49230168 32.74550717 H 16.59859250 39.22355785 29.99688375 C 16.14726441 40.39166830 32.22276958 C 15.45835076 41.48432925 32.77203961 C 18.25160691 41.42910381 32.87402650 H 19.33935274 41.39172021 32.93091949 C 17.55453862 40.37040821 32.29311914 H 18.09348173 39.49978692 31.91952217 C 16.16694716 42.55273037 33.33515076 C 17.57348408 42.52940960 33.38967858 H 18.11006448 43.35941580 33.84474707 C 15.45504271 43.67061785 33.87031887 N 14.88016817 44.58523552 34.30660088 NAME = C17H13BrO:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C17H13BrO/c18-16-8-4-2-6-13(16)11-14-10-9-12-5-1-3-7-15(12)17(14)19/h1-8,11H,9-10H2/b14-11+ # SMILES : Brc1ccccc1/C=C/1\CCc2c(C1=O)cccc2 # Smarts: Unknown # Reference code: XUGZAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.78355069 28.54740080 26.19837224 C 19.36317711 27.92362693 24.89562718 C 19.04094298 27.05645463 23.84610089 H 18.07113582 27.14974301 23.35432818 C 19.94291925 26.08210608 23.42178745 H 19.67594478 25.42020793 22.59754206 C 21.18864451 25.95544529 24.04648739 H 21.89395423 25.19478349 23.71257259 C 21.52073612 26.80726830 25.09217094 H 22.47912341 26.73327705 25.60528738 C 20.62002527 27.79441509 25.52081314 O 22.00089759 28.42784782 27.34489316 C 21.00806600 28.67451402 26.66138600 C 19.11259735 30.22208706 25.88536163 H 19.60672795 30.71236890 25.02825551 H 17.68978957 29.22749134 24.57379279 Br 19.39331226 30.30709541 31.12280866 C 20.13890490 29.86797694 26.92791784 H 18.38648456 30.94138840 26.28558508 C 20.31494081 30.49191134 28.11536499 H 21.04188700 30.02811893 28.78786338 C 19.64157079 31.69142837 28.60747989 C 19.20297715 31.79486903 29.94328994 C 18.59754774 32.94671193 30.43879436 H 18.26434661 32.97899955 31.47437714 C 18.42256766 34.04669123 29.59910741 H 17.95312968 34.95002159 29.98756598 C 18.85600361 33.98594404 28.27377786 H 18.73807970 34.84750597 27.61745056 C 19.45408928 32.82626601 27.79131789 H 19.82729496 32.79755729 26.76849130 NAME = C17H12Cl2O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C17H12Cl2O/c18-15-8-5-11(10-16(15)19)9-13-7-6-12-3-1-2-4-14(12)17(13)20/h1-5,8-10H,6-7H2/b13-9+ # SMILES : O=C1/C(=C/c2ccc(c(c2)Cl)Cl)/CCc2c1cccc2 # Smarts: Unknown # Reference code: XUGZEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 19.30063324 20.64147238 27.21660036 C 23.40667574 19.69050345 32.79409631 C 22.14403495 19.69603128 33.61415642 H 21.84728676 18.65807420 33.84754681 H 21.31696627 20.13974618 33.04502654 C 22.33230236 20.45841161 34.93186365 H 21.42325328 20.38762518 35.54504977 C 23.51836512 19.95256539 35.70594676 C 23.53060150 19.94098487 37.10460750 H 22.65076291 20.28617048 37.65024400 H 24.63827684 19.48400222 38.89459401 C 23.49356363 19.86264233 31.45236810 H 24.51723291 19.91438248 31.06855437 C 22.44011096 20.02259780 30.45733187 C 22.73142592 20.78220516 29.30903754 H 23.71746868 21.23043650 29.19434595 C 21.78210159 20.99290567 28.31337789 C 20.50721757 20.41522994 28.43185776 C 20.21652127 19.62652753 29.54830968 H 19.23651213 19.15757292 29.61690285 C 21.16275671 19.43319540 30.54638765 H 20.91652768 18.77979886 31.37998212 H 22.47347949 21.52983043 34.70832178 O 25.77373798 19.36389749 32.92395157 C 24.70825487 19.51289613 33.52240848 C 24.64966983 19.49236649 37.80442248 C 25.78276643 19.05012651 37.11260485 H 26.65627642 18.69835841 37.66099929 C 25.78566521 19.06000274 35.72352035 H 26.65269186 18.72800922 35.15328602 C 24.65983326 19.50340483 35.01253355 NAME = C6H10N2O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4+ # SMILES : C[C@@H]1NC(=O)[C@H](NC1=O)C # Smarts: Unknown # Reference code: TRDMPP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.46443459 11.63448280 16.69829751 H 8.01808866 10.53483833 18.02731353 H 8.98909224 9.92824614 16.66130870 C 10.10344682 11.15796206 18.05017759 H 9.14443639 12.21177664 19.63057618 H 10.42548261 10.28618182 18.64483839 N 9.89694836 12.28829983 18.94940474 C 10.50456723 13.50332275 18.94576383 O 10.18754363 14.40362493 19.71894894 C 11.23221961 11.37787725 17.04360618 O 11.54924323 10.47757505 16.27042111 C 11.63334003 13.72323793 17.93919243 H 12.59235048 12.66942333 16.35879386 H 11.31130424 14.59501816 17.34453163 N 11.83983850 12.59290015 17.03996529 C 12.92646792 14.08928771 18.67814369 H 13.27235226 13.24671722 19.29107252 H 13.71869818 14.34636168 17.96205649 H 12.74769459 14.95295387 19.32806132 NAME = C18H16N6O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H16N6O/c1-13-6-8-14(9-7-13)18(25)17(24-12-19-11-20-24)10-23-16-5-3-2-4-15(16)21-22-23/h2-9,11-12,17H,10H2,1H3/t17-/m0/s1 # SMILES : Cc1ccc(cc1)C(=O)[C@@H](n1cncn1)Cn1nnc2c1cccc2 # Smarts: Unknown # Reference code: SENKUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.28758545 65.20542728 46.16370941 C 37.49269157 67.62202444 47.41514036 H 37.55620418 67.83085903 46.33856089 H 36.42330380 67.56301601 47.66754864 O 40.14850615 61.69645586 47.91075665 N 42.05851184 60.76882445 51.46993548 N 43.30325948 61.29516489 51.70303104 N 39.86650245 62.62686590 51.19029252 N 38.61563891 62.09806214 51.14622405 C 39.69798817 65.07005888 49.19387172 H 40.37671666 65.06066430 50.04520129 C 38.59676297 63.97925648 47.34208018 H 38.42519556 63.07600221 46.75810019 C 39.46860784 63.90784644 48.44226002 C 40.11934608 62.60454944 48.72764355 C 40.80299425 62.39146396 50.10414302 H 41.61411060 63.12628407 50.22180663 C 41.41718034 60.98189412 50.19114488 H 42.16463486 60.86104811 49.40024804 H 40.64124542 60.22294185 50.04443013 H 39.54619996 59.46320254 52.23390485 N 43.63006507 61.08806882 52.94143008 N 38.95598398 63.19200830 53.11140652 C 41.55817566 60.22318201 52.62009729 C 42.59108266 60.42677773 53.56288738 C 42.44749021 59.98780380 54.88749543 H 43.24407984 60.14227753 55.61350754 C 41.25649034 59.36222805 55.22236291 H 41.10081334 59.01050953 56.24158018 C 40.22646575 59.17256155 54.27055642 H 39.30396565 58.68453350 54.58389571 C 40.35130303 59.59503993 52.95465388 C 40.05231498 63.26691779 52.37225643 H 40.98709532 63.74936956 52.64172222 C 38.11296342 62.47056258 52.32036386 H 37.09953979 62.21172393 52.60936224 C 39.07374761 66.26641835 48.85231916 H 39.27273746 67.16191558 49.44219195 C 38.19302505 66.33919054 47.76533319 H 37.91603977 68.47593638 47.95689197 NAME = C18H20O4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H20O4/c1-3-11-21-17(19)15-9-10-16(18(20)22-12-4-2)14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3 # SMILES : CCCOC(=O)c1ccc(c2c1cccc2)C(=O)OCCC # Smarts: Unknown # Reference code: SENLON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.61634588 26.99311104 31.72608083 H 23.41490611 26.73920432 31.03277059 C 21.29119205 27.02868464 31.27228358 H 21.07389675 26.80196279 30.23108543 C 20.24705343 27.32806966 32.13278390 C 27.38353547 27.51435074 31.46217589 H 28.45354560 27.48948577 31.72171572 H 27.16949265 28.54400011 31.13686971 C 27.09722323 26.52954479 30.32742790 H 27.32624295 25.49725866 30.62890172 H 27.70302222 26.76016120 29.44157738 H 26.04201163 26.56296244 30.02678052 C 18.85174862 27.27640069 31.59543686 C 17.53547772 27.46483974 29.62358542 H 16.85831500 28.19898947 30.08281277 H 17.12237771 26.46364950 29.81799367 C 17.72846814 27.72309048 28.14021301 H 18.16209866 28.72593589 28.00578108 H 16.72604254 27.75745037 27.68540807 C 18.58836565 26.67436597 27.43288402 H 19.60441071 26.64576574 27.84735197 H 18.67273581 26.89049798 26.35999947 H 18.15638762 25.66874451 27.53786365 O 24.74418078 26.79854653 34.58699894 O 25.19817675 27.40271095 32.45184016 O 17.84842379 26.99506921 32.22628703 C 22.92683844 27.25546706 33.05078417 C 19.49930537 28.01248735 34.41981909 H 18.46999678 28.02735907 34.07400031 C 19.79777120 28.33801566 35.72422878 C 21.13077971 28.30135109 36.18079822 H 21.35977617 28.56089576 37.21445396 C 22.14917778 27.93963734 35.32729915 H 23.17380713 27.89795241 35.68474125 C 21.88500680 27.59837801 33.97380253 C 20.51993543 27.63573897 33.50621000 C 24.35392480 27.12670755 33.48077391 C 26.61006816 27.23005661 32.73696074 H 26.77272502 26.20323387 33.09787450 H 26.89073797 27.91614040 33.54860085 H 18.99670205 28.62590876 36.40513771 NAME = C16H16N2O(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H16N2O/c19-16(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-17-15/h1-9,15,17H,10-11H2,(H,18,19)/t15-/m0/s1 # SMILES : O=C([C@H]1NCc2c(C1)cccc2)Nc1ccccc1 # Smarts: Unknown # Reference code: XUNBUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.77648418 47.73302724 65.62387074 H 54.14623098 47.31871784 64.84260375 C 54.42308294 47.63257109 66.96936242 H 53.49416150 47.12628607 67.23261201 C 55.23303887 48.16567004 67.97295192 H 54.94412987 48.07943865 69.01980260 C 56.41997012 48.81185286 67.61948902 H 57.06537944 49.23522983 68.38909019 C 56.78758891 48.92072432 66.28220464 C 55.81892362 48.12250071 62.77816590 C 56.62450808 48.55851151 61.53874187 H 56.18993063 49.52939075 61.23532902 C 56.47083482 47.57677948 60.37627820 H 56.71893671 46.56028843 60.72811959 H 55.42144160 47.53032413 60.05677602 C 57.14105598 47.39614669 57.94691852 H 56.31288321 46.69696394 57.81634159 C 57.95000734 47.72054802 56.86112420 H 57.75755719 47.27454708 55.88544915 C 57.36365986 47.95497217 59.21313120 H 57.29333223 49.01299231 63.78738805 N 56.40461854 48.53086992 63.94683880 N 58.03559707 48.82792898 61.85879446 O 54.75889490 47.51272256 62.67549311 H 57.71515430 49.42739450 66.00913644 C 59.00567680 48.62029213 57.02837214 H 59.64662146 48.88003732 56.18593858 C 59.23641005 49.18181109 58.28139393 C 58.42839952 48.85773427 59.37846989 H 58.50334291 47.93086642 62.02024634 H 60.06176584 49.88460015 58.41572255 C 58.69592400 49.49433370 60.73126065 H 59.77691502 49.52033173 60.93006441 H 58.36069864 50.54579769 60.71830296 NAME = C18H14S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C18H14S/c1-2-4-12-8-16-14-6-5-13(15(16)7-11(12)3-1)17-9-19-10-18(14)17/h1-4,7-10,13-14H,5-6H2/t13-,14+ # SMILES : s1cc2c(c1)[C@H]1CC[C@@H]2c2c1cc1c(c2)cccc1 # Smarts: Unknown # Reference code: XUPWEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.72368690 42.16361483 47.49338140 C 47.31916163 42.56177340 44.87363199 H 46.35307496 42.08248700 45.04059983 H 47.13089552 42.55422960 42.73789982 S 48.23090858 46.30956458 51.83675840 C 47.46668489 44.84130519 51.34637471 C 48.29935200 44.10558134 50.54545877 C 48.16806274 42.77037817 49.85992574 H 47.18627466 42.30371713 50.00512487 C 48.48059749 43.00112048 48.39535499 C 47.68992277 42.64604355 47.32969056 C 48.11242961 42.90542036 45.99751818 C 47.75280630 42.82531820 43.59104618 C 49.00364007 43.44759997 43.37672443 H 49.33804338 43.65249663 42.35971238 C 49.79886162 43.79519575 44.44877202 H 50.76449316 44.27647311 44.28491602 C 49.38340676 43.53746412 45.77974706 C 50.18249593 43.88544607 46.90261693 H 51.14975978 44.36447393 46.73506035 C 49.74389197 43.62933593 48.17892616 C 50.49372163 43.92707588 49.46152647 H 51.45247208 44.42559028 49.27438637 C 49.56293446 44.73407867 50.32900081 C 49.67624923 45.94034853 50.96791881 H 50.51001239 46.63484752 50.98070864 C 50.69302366 42.55677885 50.18579335 H 51.20866937 42.73121206 51.13900036 H 51.34204624 41.92119540 49.56919136 C 49.31714770 41.87237137 50.42133438 H 49.14477231 41.70419155 51.49228049 H 49.27925043 40.89531976 49.92198526 NAME = C12H12Cl2N4P2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H12Cl2N4P2/c1-9-5-3-7-11(15-9)17-19(13)18(20(17)14)12-8-4-6-10(2)16-12/h3-8H,1-2H3/t19-,20+ # SMILES : Cc1cccc(n1)n1p(Cl)n(p1Cl)c1cccc(n1)C # Smarts: Unknown # Reference code: XUPXUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.38216295 23.61877361 21.18104498 C 12.65495377 22.41888105 21.84834443 H 11.83861074 21.78635617 22.19329450 C 13.98481087 22.05590099 22.07060242 H 14.22075175 21.13053501 22.59610225 H 10.23624462 23.38584523 21.30600086 N 13.37014040 24.41800652 20.74629293 C 10.98092088 24.08806697 20.91484349 H 10.81728673 25.07173206 21.37557129 H 10.81868577 24.21046446 19.83524468 C 15.01177352 22.88043243 21.62893411 H 16.05793661 22.63395641 21.80212198 Cl 17.94817276 25.47417120 22.26801143 Cl 14.66553201 27.80362645 21.20017132 P 17.30322955 24.99281622 20.30907266 P 15.13355697 26.43055706 19.65718021 N 15.56454554 24.97166091 20.47737838 N 16.87769527 26.50883959 19.59678808 C 17.79767750 27.38450622 19.04008399 N 19.06155647 26.95233698 19.11870559 C 20.04625591 27.72051229 18.62456338 C 19.77648966 28.95749786 18.02746902 H 20.59020150 29.56469982 17.63418617 C 18.45395375 29.39945633 17.95517366 H 18.22127818 30.36337873 17.50258832 C 17.43093860 28.61298722 18.46942704 H 16.39199504 28.93724853 18.44380448 C 21.44100322 27.17998713 18.75513667 H 21.52225982 26.20860258 18.24862822 H 22.18320460 27.86385019 18.32834955 H 21.68327126 27.00941117 19.81296481 NAME = C22H23NO3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H23NO3/c24-20-18-10-6-12-22(25)21(18,17-9-4-5-11-19(17)26-22)13-14-23(20)15-16-7-2-1-3-8-16/h1-5,7-9,11,18,25H,6,10,12-15H2/t18-,21-,22+/m1/s1 # SMILES : O=C1N(CC[C@]23[C@@H]1CCC[C@]3(O)Oc1c2cccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: SERCAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.36141254 22.56659290 20.46267701 C 6.24556035 21.73056597 19.36176061 H 5.27481381 21.53221578 18.91022845 C 7.42307505 21.16142172 18.86225648 H 7.37059481 20.50172992 17.99622407 C 8.65760028 21.42846512 19.45661513 C 7.58566115 22.85367117 21.07604996 H 4.49477101 22.45513874 23.75886798 O 6.04717677 25.37675550 21.15216630 C 5.86164674 24.21112484 21.93874319 C 4.89177897 23.39904978 24.16327592 H 4.22412378 23.69861186 24.98365674 C 4.88536185 24.47553218 23.07927758 H 5.16338121 25.44489247 23.51953568 H 3.88251318 24.59728698 22.64085875 H 5.17531022 25.62603139 20.80359947 O 8.70835736 21.28219907 24.74520952 N 9.65674055 23.16252351 23.87005043 H 9.56448784 20.97495159 19.05821313 C 8.74472009 22.27033792 20.57362134 H 9.71490122 22.43475135 21.03706640 C 8.59556089 22.32180843 24.09000418 C 7.22608408 22.70828917 23.53447372 H 6.81519628 21.75072750 23.18152024 C 6.31140198 23.17839795 24.67956052 H 6.33255696 22.41134886 25.46470402 C 10.98289484 22.74368224 24.33521880 H 11.47736811 23.61269938 24.79526805 H 10.81448290 21.98317026 25.10664649 C 11.83719931 22.19410462 23.21252756 C 12.92225700 22.91994115 22.70960498 C 13.67484357 22.43147440 21.63904802 H 14.51634083 23.01008242 21.25766632 C 13.34502402 21.20748777 21.05700719 H 13.92865352 20.82455016 20.21990585 C 12.26447694 20.47342445 21.55393516 H 12.00395158 19.51410174 21.10638309 C 11.51653839 20.96106802 22.62427376 H 10.67049980 20.39013607 23.00776837 C 7.28761309 23.68306619 22.31873175 C 8.24000263 24.83277507 22.65869700 H 7.81285357 25.40170256 23.49816294 H 8.31536989 25.52638225 21.81452498 C 9.63646867 24.35550158 23.02862430 H 10.16517256 25.15853530 23.56855830 H 10.22871300 24.16349987 22.11872000 H 6.69945019 24.10647960 25.13125445 H 13.17926277 23.88048312 23.16056884 NAME = C14H13N3(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H13N3/c1-17(2)14(9-8-12(10-15)11-16)13-6-4-3-5-7-13/h3-9H,1-2H3/b14-9+ # SMILES : CN(/C(=C/C=C(C#N)C#N)/c1ccccc1)C # Smarts: Unknown # Reference code: XUQGIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.93030845 35.46861367 28.21246790 N 32.07453973 32.48637630 31.62473783 C 28.76767267 30.83671504 31.92089271 C 30.00217724 33.09202283 30.49566464 C 29.49117831 32.63359166 29.27351825 C 30.76793767 32.17813885 31.38742286 C 30.15138624 31.08734951 31.98733589 C 29.75748139 34.41718385 30.88663490 C 26.72396383 29.57762618 32.36258002 C 28.12981287 29.74161261 32.48397590 C 32.84520432 31.73701767 32.60617844 C 28.75375305 33.48816926 28.45373822 C 32.86632231 33.31831671 30.72672098 C 28.51272667 34.80420456 28.85012878 C 28.86303521 28.75468367 33.19822113 N 29.51237380 27.97502347 33.77568821 H 28.12779458 31.54689616 31.39573425 H 29.67510443 31.60285489 28.97110748 H 30.75622945 30.38153385 32.55536924 H 33.74374407 32.31120135 32.85902240 H 32.25705357 31.58654789 33.51893665 H 33.16026687 30.75146590 32.22380254 H 28.36236502 33.12181486 27.50517446 H 33.39336314 34.09766492 31.29505399 H 33.61671524 32.70532288 30.20124845 H 32.22600901 33.79720355 29.98324506 C 29.01340455 35.26616565 30.06962326 H 30.14346578 34.77267757 31.84234158 H 28.81700179 36.28933349 30.38906113 NAME = C13H16F2N2O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H16F2N2O2/c1-10-6-13(14,15)9-16(7-10)8-11-2-4-12(5-3-11)17(18)19/h2-5,10H,6-9H2,1H3/t10-/m1/s1 # SMILES : C[C@H]1CN(Cc2ccc(cc2)N(=O)=O)CC(C1)(F)F # Smarts: Unknown # Reference code: XUQQEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.37756826 39.73595651 33.55758420 C 25.68671499 37.71148818 34.21017921 H 25.92109349 37.31499090 33.22514943 N 26.02977777 35.43194161 35.11248271 O 26.27749001 35.05812593 33.96344873 F 26.89769617 41.03944685 39.43649465 C 25.70093408 36.86031897 35.31245739 C 25.42032586 37.31931961 36.59848511 H 25.44973103 36.62199955 37.43246392 C 25.11078636 38.66294444 36.77860700 H 24.90365928 39.05277874 37.77467355 C 25.08355797 39.54384068 35.68769606 C 24.70227528 40.99596075 35.87815667 H 25.05195405 41.58299928 34.99969167 H 23.60227259 41.07003587 35.87557204 N 25.16861325 41.54972075 37.14002782 C 26.61711829 41.70077830 37.17416435 H 26.98138760 42.47181834 36.45910051 H 27.09972052 40.74874451 36.91813747 C 27.07383527 42.10780479 38.56914323 O 26.03420829 34.70232389 36.10639942 C 26.35456197 43.32787130 39.10874395 H 26.71189477 44.20067408 38.53962876 H 26.64472606 43.47422544 40.15824570 C 24.83163248 43.19033794 38.95570361 H 24.49693907 42.37049748 39.61110570 C 24.48628985 42.78381749 37.51838249 H 23.40348388 42.61162634 37.43417404 H 24.73576038 43.62368610 36.82631564 C 24.11177696 44.47596174 39.36350368 H 24.40546674 45.31973606 38.72157358 H 24.34987143 44.74905197 40.40024573 H 23.02127736 44.36340192 39.29105694 F 28.44030693 42.34108703 38.52908889 NAME = C22H20N2O3(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H20N2O3/c1-15-11-12-21(26)18(13-15)19(14-16-7-3-2-4-8-16)23-24-22(27)17-9-5-6-10-20(17)25/h2-13,25-26H,14H2,1H3,(H,24,27)/b23-19+ # SMILES : Cc1ccc(c(c1)/C(=N/NC(=O)c1ccccc1O)/Cc1ccccc1)O # Smarts: Unknown # Reference code: SESSOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.81757050 22.62769897 31.42592692 C 35.25846133 23.93600419 29.77051846 H 34.22023415 23.98469266 29.44020688 C 36.89878848 17.73406882 26.83150397 H 36.40159189 17.34103269 25.94494160 C 38.01162389 17.08328146 27.36932466 H 38.39470335 16.17433141 26.90811458 N 39.21672730 20.88889704 31.98008847 O 41.39153784 20.88443371 33.32378452 H 40.71102831 20.59512560 32.63737766 N 38.46874722 20.31503073 31.01047987 H 37.63834982 20.78592661 30.64480748 O 36.55623553 20.55336146 29.16575250 H 35.85498313 20.95039075 28.62502381 C 38.98174808 19.23482124 30.30824151 C 38.70321572 21.85126870 32.70286488 C 39.58825476 22.48731873 33.67410070 C 38.17125414 18.77722011 29.12501016 O 40.02380508 18.68094146 30.63576686 C 40.89186411 21.96614513 33.93989782 C 37.04028093 19.41289378 28.56924740 C 36.41707182 18.89387727 27.43102427 H 35.54549607 19.40734527 27.01875705 C 38.63086553 17.60855880 28.49648557 H 39.50945217 17.13603182 28.93411177 C 39.19244702 23.65557573 34.36346726 H 38.21858248 24.09375105 34.14342327 C 36.92110534 23.10777597 31.34050222 C 41.69992135 22.60298575 34.89604237 H 42.68343699 22.17721898 35.09149665 C 41.26269549 23.73836846 35.55840697 H 41.91729393 24.21205800 36.29248246 C 37.25506827 22.26397333 32.55986531 H 36.64859094 21.34317812 32.52881611 H 36.93377546 22.78988200 33.46807354 C 39.99773228 24.29715371 35.29668693 C 37.90380131 23.81767205 30.64221638 H 38.94149925 23.77001779 30.97401036 C 39.54115096 25.54661101 36.00325033 H 38.53601863 25.84442457 35.67921385 H 39.51142734 25.40485866 37.09368774 C 36.24932768 24.63473237 29.07485289 H 35.99029776 25.22478528 28.19596614 C 37.57070288 24.57425498 29.51662420 H 38.35113076 25.11545427 28.98189397 H 40.21807732 26.39117600 35.80739196 NAME = C19H18O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H18O2/c20-13-12-16(14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-17(15)19(18)21/h1-11,16,20-21H,12-13H2/t16-/m1/s1 # SMILES : OCC[C@@H](c1ccc2c(c1O)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: XURHUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.23219909 37.44032328 51.76401917 C 46.05932083 39.09157921 50.67950489 H 45.35000439 38.94214519 49.86066214 H 45.65990614 40.23036717 48.62501801 H 50.05288791 41.01877262 46.11547773 O 48.02856341 41.04223789 46.01253811 H 47.28313193 40.96762449 46.63377230 C 48.09553574 42.05173904 49.53087896 C 48.97718390 42.15280283 50.63470924 C 48.90975533 41.29308342 51.70498167 H 49.59826501 41.39719152 52.54373575 C 47.93516229 40.26499008 51.73732018 C 47.82811458 39.36276732 52.82577286 H 48.52218180 39.47290638 53.66016595 C 46.87544043 38.36689160 52.83967419 H 46.80881864 37.68238611 53.68484650 C 47.02536668 40.12984821 50.63558258 C 47.14056399 41.04599481 49.54728306 C 49.21079575 41.20474311 46.79685223 H 49.26058515 40.43792858 47.59090610 O 46.29463682 40.94559742 48.46013682 H 49.42048237 43.33857440 46.58673796 C 47.12631276 45.03771649 49.36534636 H 46.20354066 44.45493393 49.38966891 C 47.13243889 46.34164108 49.85377940 H 46.21466404 46.77595505 50.25096198 C 48.31107949 47.09220097 49.83206715 H 48.31987928 48.11350351 50.21248585 C 49.47373905 46.52374928 49.31524126 H 50.39901556 47.09994890 49.28935572 C 49.46213331 45.21484335 48.82444960 H 50.38231631 44.79395321 48.42053188 C 48.28935571 44.45112503 48.84302196 C 48.21739235 43.01010531 48.35301423 H 47.28564094 42.93593223 47.77407038 H 49.71708264 42.95373733 50.62970605 C 49.36407613 42.60226637 47.40299895 H 50.32919539 42.62857121 47.93543084 NAME = C15H15NO2(3):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) # SMILES : OC(=O)c1ccccc1Nc1cccc(c1C)C # Smarts: Unknown # Reference code: XYANAC03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.87131624 13.29190786 21.02665103 C 23.11664177 15.41191961 21.30523737 H 22.29949786 15.49763766 22.01833306 O 24.07879031 18.92815480 21.41894606 H 25.37600940 18.44943396 20.22642294 C 23.83174278 16.57907825 20.97135209 C 24.91112099 16.49812604 20.03250800 C 23.48823550 17.85848020 21.59068421 H 24.31437367 17.50715317 17.55955452 H 24.90423218 17.81613077 15.91233388 O 22.41092040 17.80358057 22.42799000 H 22.31070056 18.71349100 22.76568195 C 25.23364059 15.22696665 19.50085190 H 26.07645312 15.14500908 18.81676219 C 24.50957441 14.10178826 19.85456246 H 24.78961901 13.13773351 19.42834379 N 25.60761525 17.61722865 19.67368841 C 26.68144371 17.66441018 18.74508128 C 26.46268723 17.46925980 17.36428005 C 27.57187351 17.52304551 16.49056570 C 28.84291503 17.80789271 17.00101613 H 29.69028285 17.85360718 16.31539982 C 29.04021319 18.03820571 18.36136426 H 30.03590476 18.26490979 18.74188170 C 27.96107507 17.95582283 19.23394832 H 28.09295759 18.10151431 20.30582369 C 25.07864632 17.23210828 16.82560344 H 24.91650240 16.17446916 16.56466189 C 27.39758396 17.29458517 15.01179825 H 28.36489634 17.31961320 14.49647129 H 26.92655349 16.32352479 14.80004918 H 26.75597280 18.06215734 14.55281422 NAME = C12H18Br2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H18Br2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h7-12H,1-6H2/t7-,8-,9+,10+,11-,12-/m0/s1 # SMILES : Br[C@H]1[C@@H]2CCC[C@H]3[C@@H]2[C@@H]([C@@H]1Br)CCC3 # Smarts: Unknown # Reference code: YACRID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.34747944 21.70163796 19.15053714 C 13.29467370 23.10004662 18.50159341 C 14.66184423 23.78567573 18.48832350 C 14.60040833 25.24694092 17.99975677 C 15.57089217 26.00481171 18.89956290 H 13.55133280 20.94489924 18.37963570 H 12.35220824 21.46112868 19.54980763 H 12.91031227 23.02637940 17.47383362 H 12.58302882 23.74033448 19.04441052 H 15.32273652 23.22120704 17.81534811 H 13.58833605 25.66003882 18.08018141 H 16.60144902 25.86104232 18.55439810 C 15.38008740 25.36610870 20.28488915 C 14.13720408 25.82919527 21.05721396 C 13.85166400 24.90625401 22.24272569 C 13.57209725 23.48191887 21.76243771 C 14.74814945 22.90386803 20.95631491 C 14.41364186 21.57244735 20.26557771 C 15.34359029 23.86290579 19.89955173 H 16.26273882 25.57326887 20.90924904 H 14.28858300 26.86412966 21.39195219 H 13.25281347 25.84942400 20.39926870 H 14.71551456 24.90812415 22.92999743 H 12.99726590 25.28884864 22.81948879 H 13.37332086 22.81614079 22.61647460 H 12.64896357 23.48793641 21.16228092 H 15.55217109 22.70953842 21.68681806 H 15.34528762 21.17213333 19.83477736 H 14.08544585 20.83328839 21.01122985 H 16.38815099 23.54583699 19.75472140 Br 15.33693479 27.96095756 18.83831374 NAME = C8H14OS3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C8H14OS3/c1-6(2)5-7(12(4)9)8(10)11-3/h7H,1,5H2,2-4H3/t7-,12-/m1/s1 # SMILES : CSC(=S)[C@H]([S@](=O)C)CC(=C)C # Smarts: Unknown # Reference code: TUDBID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.58689010 17.31494946 17.48542602 H 19.97477222 16.98618224 15.77705641 H 21.27379710 17.23123817 16.94553974 S 22.94906633 21.96354268 16.47625141 S 23.85887889 19.40117167 17.79444199 S 23.42386916 19.82039057 13.79903147 O 23.07486479 18.67594564 12.89826507 C 23.09222001 20.32344063 16.52918069 C 22.57793341 19.41944120 15.45549209 C 21.06339418 19.52920488 15.19875656 C 20.23733230 19.04603019 16.36873647 C 19.51760918 19.90826632 17.09799914 H 22.86838511 18.37084383 15.63344434 H 20.82545419 20.57733557 14.97503056 H 20.84261735 18.92654720 14.30290350 H 19.51233992 20.97485366 16.87358110 H 18.91146070 19.57326100 17.94044733 H 25.15955928 21.31369468 18.48176212 C 24.42107383 20.65662969 18.95506964 H 24.87301660 20.11335506 19.79291445 H 23.57026138 21.25591378 19.29936085 C 25.14769721 19.55018722 14.33305258 H 25.74408343 19.62009100 13.41642907 H 25.44681311 20.33501646 15.03660953 H 25.25064878 18.55274733 14.77707633 NAME = C15H12F2N2O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H12F2N2O/c16-13-5-1-11(2-6-13)9-15(20)19-18-10-12-3-7-14(17)8-4-12/h1-8,10H,9H2,(H,19,20)/b18-10+ # SMILES : O=C(Cc1ccc(cc1)F)N/N=C/c1ccc(cc1)F # Smarts: Unknown # Reference code: YAFWAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.50092650 24.46286792 33.75721409 C 24.50200323 23.33189382 32.94200095 C 25.71263778 22.71782377 32.65099598 H 23.56071465 22.95080241 32.54915670 C 25.66908561 24.99574057 34.28791124 H 25.62378808 25.88072114 34.92007837 H 31.46447704 19.53153135 29.96358299 F 34.94803584 22.71813331 33.88886137 O 28.88439547 19.31687610 30.58744484 N 28.29844868 21.55680185 32.13543600 N 29.53972503 21.06305676 31.93421613 C 32.85485975 21.48713725 31.19064977 C 33.76063899 22.28590666 31.88857226 C 34.06777833 21.94891833 33.20165872 C 33.50459746 20.84436561 33.83020650 C 32.60117887 20.05946549 33.11395497 C 32.25743707 20.36612045 31.78796328 C 31.24496745 19.53846347 31.04062395 C 29.76203810 19.94398919 31.15136999 C 28.20310986 22.60455503 32.88095211 C 26.91926788 23.22761065 33.16980837 C 26.87677306 24.36944254 33.98785293 H 32.60706358 21.74084610 30.15900978 H 34.23004448 23.15348616 31.42777456 H 33.77767737 20.60766036 34.85722657 H 32.15323197 19.18965344 33.59643172 H 31.28318386 18.48865074 31.36373352 H 29.09725153 23.07262322 33.33149137 H 25.74507076 21.83296683 32.01690771 H 30.34858912 21.51952019 32.36657720 H 27.80466387 24.77343222 34.39551409 NAME = C7H5FO2:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) # SMILES : OC(=O)c1ccc(cc1)F # Smarts: Unknown # Reference code: PFBZAD01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 48.83585322 48.76797942 51.17743266 C 46.51314046 48.34108989 50.91822350 C 45.17948051 48.75172348 51.06112223 C 44.13760863 47.92321815 50.66067119 C 44.45243740 46.68088905 50.11672809 C 45.76386644 46.24264311 49.96093655 C 46.79704425 47.08272510 50.36620275 C 47.57909351 49.27174243 51.36482013 H 44.97872309 49.73158490 51.49170830 H 43.09562257 48.22120825 50.76216674 H 45.95838099 45.26217442 49.53001795 H 47.83112046 46.76352611 50.25504855 O 47.38977652 50.37176090 51.84969507 H 49.44086933 49.46070482 51.50408452 NAME = C8H6N2OS2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H6N2OS2/c11-6-3-1-5(2-4-6)7-9-10-8(12)13-7/h1-4,11H,(H,10,12) # SMILES : Oc1ccc(cc1)c1nnc(s1)S # Smarts: Unknown # Reference code: FATQIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.26602929 19.65851580 17.39285759 H 15.50117213 23.11469408 18.03481316 C 17.51408419 22.54034925 22.20605961 C 16.92937288 22.05330721 20.96280273 C 16.84891988 20.66757976 20.73267318 H 17.22817546 19.98643117 21.49231999 C 15.80917737 21.05716094 18.58449081 C 16.29610416 20.17490897 19.55897483 H 16.24049632 19.09663051 19.39477011 C 15.88221276 22.43823901 18.79808681 N 17.98191600 21.76048485 23.15602659 N 18.48022079 22.42293867 24.22650660 C 16.43660731 22.92330914 19.97492488 H 16.48575134 24.00251661 20.12634810 S 17.67133101 24.24707575 22.60329131 S 18.97791787 24.78112773 25.37255910 H 18.66687212 25.93362609 24.73842351 C 18.39568282 23.72482050 24.10136984 NAME = C21H15FOS:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C21H15FOS/c1-24-21-18-13-15(14-6-3-2-4-7-14)10-11-19(18)23-20(21)16-8-5-9-17(22)12-16/h2-13H,1H3 # SMILES : CSc1c(oc2c1cc(cc2)c1ccccc1)c1cccc(c1)F # Smarts: Unknown # Reference code: YAHCER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 41.92982903 35.68506151 35.41162469 C 45.64898713 34.98905455 38.44494123 C 44.74888216 35.86160481 37.70665576 C 44.87553197 37.26117771 37.81847078 H 45.65023128 37.67852550 38.45683573 C 43.01929599 37.59006930 36.29143429 C 42.90389430 36.20720749 36.20057360 C 43.73625088 35.33477834 36.88190697 H 43.58917435 34.25963271 36.79100496 C 44.02032003 38.10576914 37.11689891 H 44.13384541 39.18537895 37.21055727 H 42.34195270 38.23247899 35.73187979 O 46.41642931 35.62602973 39.40690935 C 45.95516628 33.63859532 38.40340753 C 46.96526857 33.41684931 39.40844788 C 47.67882137 32.30185196 39.86188804 H 47.48723489 31.31901754 39.43198718 C 48.61008643 32.46586971 40.89441775 C 48.81127500 33.75068297 41.45730288 H 49.55774666 33.86794275 42.24209410 C 48.11435531 34.87394519 41.01835535 H 48.28447196 35.86000061 41.44715475 C 47.20142247 34.67104320 39.99356463 C 49.38490532 31.30724564 41.39681138 C 49.88823163 30.33854106 40.51195324 H 49.72819117 30.45905681 39.44022970 C 49.63483463 31.14332208 42.76990660 H 49.23116726 31.86738643 43.47816294 C 46.07888240 32.81254248 35.76600492 H 45.72243814 33.78513773 35.40655841 H 45.77178174 32.03243230 35.05907781 H 47.17060194 32.81563638 35.85380159 C 50.61345978 29.24533189 40.98250777 H 51.00114394 28.51086655 40.27625497 C 50.85403157 29.09615659 42.34960364 H 51.42177397 28.24188006 42.71778015 C 50.36103358 30.05075265 43.24098470 H 50.53415229 29.93932104 44.31156512 NAME = C13H12N4S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H12N4S/c1-8-7-9(2)15-12(14-8)17-13-16-10-5-3-4-6-11(10)18-13/h3-7H,1-2H3,(H,14,15,16,17) # SMILES : Cc1cc(C)nc(n1)Nc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: YAJBUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.90126377 31.67693297 39.55912227 H 30.45294704 31.48383943 38.62916975 H 29.02225976 31.02398558 39.59424356 H 29.56772397 32.72275827 39.51943751 C 30.80027644 31.46957430 40.74178487 S 34.83144935 31.79580304 44.27568749 N 33.83752706 32.79556495 41.89259839 H 33.96202554 33.43710577 41.11428713 N 32.51141462 31.16323434 42.86982981 C 34.83518478 32.82222989 42.83945818 C 32.70250350 32.01802730 41.85883825 C 30.50223788 30.54135371 41.74975983 H 29.59849954 29.93648833 41.70333972 C 31.39717654 30.41547111 42.81448954 C 31.17933213 29.45576321 43.94497721 H 31.15192377 29.99968123 44.89896065 H 30.24791849 28.89112392 43.82848097 H 32.01982046 28.75093280 44.00579742 N 35.84662912 33.63589008 42.69564789 C 36.34849615 32.54009664 44.72728018 C 37.13911779 32.29423756 45.85112688 H 36.84509007 31.55626406 46.59702190 C 38.32025105 33.02030330 45.99689033 H 38.95318686 32.84509050 46.86634215 C 38.70227886 33.97277314 45.03764897 C 36.72341604 33.49916234 43.75179522 H 39.63052672 34.52716056 45.17461283 C 37.91577426 34.21911342 43.91724454 H 38.20388510 34.95559279 43.16812356 NAME = C11H8Cl2O6:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H8Cl2O6/c1-16-11-9(12)2-3-5(18-8(15)10(3,11)13)6(19-11)4(2)17-7(9)14/h2-6H,1H3/t2-,3+,4-,5+,6-,9+,10-,11+ # SMILES : CO[C@]12O[C@H]3[C@@H]4[C@@H]([C@@]2(Cl)C(=O)O4)[C@H]2[C@]1(Cl)C(=O)O[C@@H]32 # Smarts: Unknown # Reference code: TUFBOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.01695484 17.67492935 31.02367542 H 21.02327947 17.57022172 31.47464681 C 22.90345738 18.59109880 29.13258942 C 25.98774973 17.63179168 28.57587220 H 27.02297643 17.43885198 28.28236395 H 25.61806337 18.53596587 28.07688822 H 25.36087789 16.77089090 28.31433702 O 23.03538884 18.85007029 27.97065280 C 24.87385497 17.89039145 30.68616676 C 23.79641756 18.99969523 30.33314339 C 22.87084903 18.85402236 31.55354755 H 22.30544622 19.76133537 31.78300122 C 22.95044323 16.49492876 31.33422385 H 22.54404888 15.50152015 31.11963446 C 23.30053144 16.76655040 32.80668682 H 22.48084826 16.53425840 33.49659177 C 23.70212762 18.26331356 32.72466922 H 23.64050934 18.80581608 33.67136355 C 25.13650519 18.06182349 32.22255716 C 25.58523752 16.70870910 32.83224361 O 26.03814836 17.81786808 30.00681073 O 24.45380012 16.03043796 33.22751717 O 26.69009408 16.28213723 32.98822516 O 24.14678693 16.61373748 30.54467704 Cl 26.29439887 19.33178183 32.65032263 Cl 24.47177921 20.61654244 30.05621102 NAME = C8Cl8:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12 # SMILES : ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl # Smarts: Unknown # Reference code: FAYZOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 178, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 34.74586773 41.92586063 31.07546455 Cl 33.50024625 44.79741114 31.04853818 Cl 35.24607396 47.25204747 31.87797096 Cl 38.90981626 39.58422476 30.90517379 Cl 38.39339263 42.01140846 29.39421814 C 35.69925827 43.28553062 31.53169509 C 35.92404838 45.67509320 31.89050073 C 37.26473849 45.49207506 32.27353581 C 37.81032224 44.19895459 32.28086962 C 37.03784006 43.08617152 31.90859703 C 37.61656481 41.72476562 31.93807844 C 38.23562606 41.15807389 30.88338173 Cl 38.22491507 46.84171318 32.72652728 Cl 39.45180197 43.96205332 32.74492325 Cl 37.45316033 40.87450517 33.43822545 NAME = C11H15NO3(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H15NO3/c1-15-11(14)9-6-5-8-3-2-4-10(13)12(9)7-8/h5,9H,2-4,6-7H2,1H3/t9-/m0/s1 # SMILES : COC(=O)[C@@H]1C[CH][C]2CN1C(=O)CCC2 # Smarts: Unknown # Reference code: YAMZOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.96487796 24.96818159 25.79587125 O 14.93498580 26.06443966 21.90143164 O 18.24359350 25.77583927 24.84224206 H 19.98157562 24.89064561 25.40157250 O 16.38915519 25.57528257 26.13937757 H 18.50732203 23.97507899 25.88094606 H 18.96762620 25.44616899 26.78338500 C 14.31491669 26.61406453 22.80576778 C 12.90688836 27.17169996 22.56739071 C 12.90349658 28.69452844 22.27248617 C 13.23137274 29.64192475 23.46180102 C 14.42254737 29.11111825 24.19914936 C 15.71356977 29.40124321 23.95205653 C 16.75090889 28.43149520 24.44361963 C 16.32562135 26.93265163 24.11215557 C 14.21578705 27.80907797 24.93196074 N 14.87279075 26.80322465 24.07069130 H 12.22054764 26.93069471 23.39215102 H 12.54110518 26.64679416 21.67746544 H 11.91758638 28.96237892 21.86462681 H 13.63770502 28.88022299 21.47439151 H 12.36099969 29.70394810 24.13475381 H 13.41431613 30.65264256 23.07049414 H 16.00403787 30.21727138 23.28805186 H 16.87460842 28.51318984 25.53626575 H 17.73546414 28.62196042 24.00292135 H 16.69930347 26.65358247 23.11993348 H 13.16437611 27.55305337 25.08704925 H 14.69801907 27.77658767 25.91691086 NAME = C18H17NO:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H17NO/c1-14-8-7-13-19(17-12-6-5-11-16(14)17)18(20)15-9-3-2-4-10-15/h2-6,9-12H,1,7-8,13H2 # SMILES : O=C(N1CCCC(=C)c2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: YANXUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.05124025 26.44130044 27.48111714 H 14.08112364 28.60748888 28.11709284 C 18.96726949 27.60199494 25.77659396 C 19.93055810 28.47401429 25.27239936 C 20.01086693 29.77689801 25.76405169 H 18.89292509 26.58613983 25.38845544 H 20.61181834 28.13739321 24.49137569 C 18.16875160 29.31835969 27.27392237 C 18.07544644 27.99830888 26.78465843 C 17.53005160 25.85627340 27.84558167 C 17.09851462 27.02083450 27.33658890 C 15.62446268 27.35534406 27.27225114 C 15.16618241 28.46306473 28.23432673 C 19.75951515 28.78811413 29.83555105 C 21.07171042 28.61113573 30.27163876 C 21.80588225 29.69859645 30.74874190 N 17.29250441 29.76743164 28.30506278 H 18.59152697 25.61394546 27.90034325 H 16.82981234 25.11441690 28.23120345 H 15.33590967 28.14610797 29.27422259 H 19.19064169 27.93621220 29.46462898 H 21.52306360 27.61953456 30.23765151 H 22.83557206 29.56024660 31.07845520 H 20.75424189 30.47063665 25.37258220 C 19.12584213 30.19628820 26.75358972 C 15.85530125 29.80977517 28.01507235 C 17.72724070 30.27734422 29.51899310 C 19.16497351 30.05549306 29.89079739 C 21.21350120 30.96207396 30.81306321 C 19.89388574 31.13651293 30.40132238 O 16.96489121 30.86143751 30.28927876 H 19.17522612 31.21139690 27.14559905 H 15.72820115 30.15035619 26.97645270 H 15.43015266 30.56606887 28.68560388 H 21.77958917 31.81211609 31.19401742 H 19.41181715 32.11101411 30.47485024 NAME = C16H16N2O4(3):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H16N2O4/c1-21-14-8-7-11(9-15(14)22-2)10-17-18-16(20)12-5-3-4-6-13(12)19/h3-10,19H,1-2H3,(H,18,20)/b17-10+ # SMILES : COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OC # Smarts: Unknown # Reference code: YASCAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.38129024 42.74178183 43.28101142 H 31.28875822 42.53237009 41.87639145 O 32.93020173 43.62745363 41.46311354 O 34.69328317 44.27239638 39.67938956 C 36.96849071 47.29024919 42.84342430 C 35.92073976 46.34504845 42.50205560 C 34.96448639 45.98952975 43.45765282 C 33.94871394 45.08219341 43.14489911 C 33.87374292 44.51675639 41.87225580 C 34.84502737 44.87292374 40.89088418 C 35.84786336 45.77391801 41.21283075 H 31.33768902 44.10177189 42.73963040 C 35.64259547 44.60020307 38.66705833 H 35.61960314 45.67421423 38.42516077 H 35.34639007 44.02062729 37.78742333 H 36.66442550 44.31916756 38.96610235 H 36.95907532 47.69323066 43.87221335 H 33.21469462 44.81934620 43.90331293 H 36.60173127 46.06428618 40.48475683 H 35.00804499 46.42281542 44.45752801 N 38.79621170 48.53185901 42.41457337 N 37.86918848 47.64511975 41.98761707 O 39.90124384 48.59005684 40.40775408 C 39.79727086 48.97067838 41.56683394 C 40.77201654 49.96309870 42.15833528 C 41.77692207 50.39784374 41.27834429 C 42.75481062 51.30933141 41.65614936 H 43.51675153 51.62125954 40.94340529 C 42.75032772 51.81990914 42.95577095 C 41.76927670 51.41026669 43.85323519 C 40.78839150 50.49255168 43.46529880 H 38.76649125 48.89016689 43.37314511 H 41.74827175 49.97805645 40.27345246 H 43.50713637 52.53605497 43.27513452 O 39.82591583 50.10166018 44.37424237 H 41.75777579 51.80408996 44.87266453 H 39.98705768 50.55985249 45.21440595 NAME = C16H16O4(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H16O4/c1-20-13-4-2-3-11(9-13)5-8-15(18)14-7-6-12(17)10-16(14)19/h2-4,6-7,9-10,17,19H,5,8H2,1H3 # SMILES : COc1cccc(c1)CCC(=O)c1ccc(cc1O)O # Smarts: Unknown # Reference code: YASVAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.57549730 44.47902962 46.00752267 C 38.74980734 45.24626227 45.13960779 H 38.26226944 44.52438933 44.47696554 C 41.10853389 44.34639135 47.77729754 H 41.10170733 43.26746397 47.62916095 C 41.89291230 44.94237210 48.75707819 H 42.51773298 44.31738215 49.39528472 C 40.30469564 46.53704303 47.11681944 H 39.69541190 47.17373311 46.47632126 H 39.34150829 45.95213998 44.53462266 H 37.97983593 45.80269463 45.69856757 O 36.72833026 53.81248640 46.23844023 H 36.21459578 53.27686564 45.61243219 C 41.09751934 47.13492920 48.10852688 C 41.89242683 46.32987748 48.92829715 H 42.51358734 46.78722193 49.69912326 C 41.04334725 48.62899777 48.30749606 H 40.81122362 49.12484754 47.35365770 H 42.02262816 49.00667063 48.63359992 C 39.98559918 49.02988405 49.36845301 H 39.01234211 48.60147234 49.09528742 H 40.27304084 48.61248065 50.34156672 C 39.91349728 50.53304270 49.52789074 O 40.64176990 51.06983034 50.39653279 O 39.85386955 53.35812923 49.72222836 C 39.06639856 51.34194905 48.66276254 C 39.08390070 52.76886063 48.80592777 C 38.28936250 53.57236788 47.97972769 H 38.31023974 54.65366944 48.09895343 C 37.48159457 52.98339171 47.01472486 C 37.44663099 51.58191150 46.85232125 H 36.80444548 51.13424641 46.09232904 C 38.22928808 50.79039838 47.66956419 H 38.19330210 49.70968194 47.54010086 H 40.33096665 52.58746696 50.19088931 NAME = C8H10F6N3O4P:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C8H10F6N3O4P/c1-15-5(18)16(2)22(20,17(3)6(15)19)21-4(7(9,10)11)8(12,13)14/h4H,1-3H3 # SMILES : CN1C(=O)N(C)C(=O)N(P1(=O)OC(C(F)(F)F)C(F)(F)F)C # Smarts: Unknown # Reference code: YAVBUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 179, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.18737614 42.77858961 37.20196309 P 17.71274783 45.76066111 38.29422623 O 20.74261702 44.60681161 36.24880241 O 18.31862013 48.41579818 35.59655805 O 16.49742545 45.06627765 38.75882013 O 18.50546647 46.47902320 39.54015550 N 18.87501770 44.83030690 37.54125771 N 19.61201314 46.59575586 36.11208427 N 17.50721205 46.97895260 37.17327113 C 19.80672341 45.30048680 36.61004922 C 18.47163026 47.39800231 36.25096396 C 19.10461314 43.46561356 38.04984240 H 20.02757732 43.41944831 38.63923937 C 20.63750027 47.09065594 35.18491429 H 20.41702136 46.78454946 34.15404200 H 20.64880206 48.18135355 35.23704215 H 21.59973761 46.66935920 35.48309760 C 16.31876768 47.84214716 37.30034764 H 15.59987874 47.34084570 37.95526927 H 16.58940265 48.81940361 37.71648086 H 15.87539501 47.98582890 36.31012659 F 19.24201737 44.40154134 41.20665869 F 18.62489924 45.49635667 42.99526612 F 16.71957063 48.33995959 40.53374307 F 18.72664180 48.64059548 41.33742880 F 17.15856807 47.79034016 42.60351059 C 18.00794485 46.38696820 40.86324944 H 17.07811734 45.79695167 40.89244765 C 19.05385624 45.64214469 41.72401866 C 17.66474445 47.81253377 41.35267957 F 20.24960109 46.26122680 41.74622634 NAME = C13H12FN3O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H12FN3O4/c1-9-15-8-12(17(19)20)16(9)6-7-21-13(18)10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3 # SMILES : Fc1ccc(cc1)C(=O)OCCn1c(C)ncc1N(=O)=O # Smarts: Unknown # Reference code: YAVROE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.52707647 37.74986542 25.59538262 C 31.33119591 35.64955506 26.10827306 H 30.37201157 35.50950203 25.61209581 C 31.18438051 33.26467577 26.75130758 H 30.63102856 30.81020779 26.56652361 C 30.35844332 30.91244196 28.69631968 H 29.91168659 29.91428927 28.74480697 H 29.55504334 31.65351676 28.62887085 H 29.22052821 33.30565495 30.09126801 O 31.90238835 32.26990818 27.35222227 O 31.70212175 28.47764793 29.32010253 N 31.08581431 31.17409272 29.93972162 N 32.27840577 28.99878608 30.29413644 C 33.15286202 34.71338110 27.40992401 H 33.60693542 33.86650482 27.91973836 C 33.79358671 35.94850546 27.41085628 H 34.74853953 36.09706417 27.91157817 C 33.18543314 37.01271954 26.75157499 C 31.96275062 36.88772167 26.09709007 C 31.91896154 34.55452554 26.75944772 C 31.24610772 30.99005912 27.45732390 H 32.05393699 30.25370944 27.50797258 C 31.97885604 30.35036623 30.62209682 C 31.08850885 32.35961456 30.62545875 C 30.27748693 33.55161491 30.26004692 H 30.65417479 34.04781651 29.35528834 O 33.10342754 28.42025672 31.01045936 N 31.90716380 32.32416712 31.68331832 C 32.46251677 31.08845416 31.68817014 H 33.16918065 30.75935510 32.44144821 H 30.34296808 34.26272693 31.08900107 F 33.80413418 38.21415229 26.74821002 NAME = C18H14N2O4S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H14N2O4S/c21-20(22)17-13-11-16(12-14-17)19(15-7-3-1-4-8-15)25(23,24)18-9-5-2-6-10-18/h1-14H # SMILES : O=N(=O)c1ccc(cc1)N(S(=O)(=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YAWZIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.57612638 44.93337894 41.04536634 O 43.71960265 45.37267129 41.06977076 N 41.62824426 49.57888935 45.36044989 O 43.87977820 50.81389304 45.26323509 C 41.90964622 48.59460976 44.38672691 C 43.20359207 48.34003369 43.88416154 C 43.40951847 47.35411940 42.93069147 C 42.33294385 46.61113356 42.45136130 C 41.04130433 46.86001982 42.91024245 C 40.83265954 47.84081660 43.86685410 H 44.04694091 48.93547527 44.21294783 H 44.40690481 47.15574496 42.54518317 H 40.21077966 46.28155026 42.51249611 H 39.82116375 48.02862566 44.21559205 H 39.72062776 51.38245606 44.95445767 S 42.80919150 50.52804750 46.18952890 O 42.05557241 51.58688112 46.81615359 C 43.40527846 49.44008506 47.46593233 C 42.73587465 49.42337334 48.69448539 C 43.16351476 48.54078459 49.68449766 C 44.24496048 47.68889197 49.44732014 C 44.91261130 47.72420535 48.22138462 C 44.49759654 48.60290757 47.22160054 C 40.32383466 49.59256152 45.97851899 C 39.96957902 48.58815733 46.88587401 C 38.70741745 48.60689695 47.47687903 C 37.80334848 49.62442470 47.16410614 C 38.16155611 50.62279045 46.25613175 C 39.42158668 50.60893262 45.65935959 H 41.90294153 50.10249435 48.86415679 H 42.65331708 48.52377165 50.64702886 H 44.57589095 47.00186472 50.22570683 H 45.76611028 47.07115354 48.04296015 H 45.02667775 48.65332928 46.27287957 H 40.68110743 47.79577946 47.11502506 H 38.42993728 47.82470975 48.18295292 H 36.81731131 49.63803798 47.62766193 H 37.45784740 51.41751107 46.01089894 NAME = C5H7N3O3:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C5H7N3O3/c1-3(6-9)5-4(2)8(10)11-7-5/h9H,1-2H3/b6-3+ # SMILES : O/N=C(/C1=NON([C]1C)[O])\C # Smarts: Unknown # Reference code: FENCOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.56550000 13.84112951 21.33922881 N 27.56550000 14.80204759 22.08089995 N 27.56550000 15.76079935 24.19431052 C 27.56550000 16.12642295 21.94722514 C 27.56550000 16.69887814 23.25808129 C 27.56550000 16.73782243 20.59137879 H 27.56550000 15.94848814 19.83115904 O 27.56550000 20.27519898 23.14836472 N 27.56550000 18.95712095 22.67194658 C 27.56550000 18.10650577 23.64886088 C 27.56550000 18.47856326 25.10056417 H 27.56550000 20.78842594 22.32411214 H 28.44708403 17.37663272 20.45506319 H 26.68391597 17.37663272 20.45506319 H 28.44692197 19.09174155 25.33198034 H 26.68407803 19.09174155 25.33198034 H 27.56550000 17.58659712 25.73203522 NAME = C14H10ClNO:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H10ClNO/c1-16-12-6-5-8-7-11(15)14(17)10-4-2-3-9(12)13(8)10/h2-7,16H,1H3 # SMILES : CNc1ccc2c3c1cccc3C(=O)C(=C2)Cl # Smarts: Unknown # Reference code: TULPUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 28.72151323 19.28903697 33.03025952 N 32.80974606 19.23165420 25.94291914 C 31.53119108 16.99448891 27.26961790 C 30.90848614 15.94627610 27.93219597 C 31.52581870 18.30227546 27.79502338 H 32.82093992 18.30164138 25.55212459 H 32.02740703 16.77069697 26.32400962 H 30.92945080 14.94571156 27.50138337 C 29.51450610 17.63414448 31.00741309 C 29.52890751 19.00893207 31.52513280 C 30.25649558 16.17160977 29.14805717 C 30.22470915 17.44548167 29.70561551 C 30.85819111 18.52901584 29.03839481 H 29.76034560 15.36496912 29.68749670 C 32.10950758 20.68688974 27.72741607 C 32.16621792 19.42117467 27.12969268 C 33.47740148 20.27416495 25.19662383 H 32.58370053 21.53772171 27.24335051 H 34.29766510 20.73002549 25.77408769 H 33.90362136 19.83715421 24.28800965 H 32.78112995 21.07408964 24.89739099 C 30.14494861 20.02858272 30.86332737 C 31.45036771 20.87803579 28.94248225 C 30.82118136 19.83126928 29.61672573 H 30.12745430 21.03272478 31.28975262 H 31.42689094 21.87825300 29.37801288 NAME = C11H14ClN3O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H14ClN3O2/c12-9-1-3-10(4-2-9)13-11(16)14-15-5-7-17-8-6-15/h1-4H,5-8H2,(H2,13,14,16) # SMILES : O=C(Nc1ccc(cc1)Cl)NN1CCOCC1 # Smarts: Unknown # Reference code: YAXZAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.12883108 19.98476041 19.65777213 O 31.09440755 18.29087491 14.06230180 C 30.45303016 17.39516993 14.96474119 H 30.51503825 16.39772346 14.51247242 H 29.38497646 17.66740688 15.07284713 C 31.12154480 17.40168413 16.33596512 H 30.56596957 16.75745392 17.03155040 H 32.15625528 17.01066090 16.24870684 H 27.54598458 19.29735263 23.14875121 H 29.55357334 18.99497606 21.71034255 N 29.55756994 19.16101100 18.99639005 H 29.38624965 19.25995962 17.99572971 N 31.12105686 18.77256636 16.86973742 N 31.68441972 18.85637346 18.15141533 H 32.58653125 18.40167402 18.31426992 C 30.87056488 18.87286648 19.29199844 C 27.22099361 19.59787254 19.30456845 H 27.12318067 19.68504331 18.22101189 C 31.07564874 19.61809028 14.58277793 H 30.03011752 19.96999800 14.67961938 H 31.59021308 20.24829966 13.84715991 C 31.77192654 19.70119476 15.93665899 H 32.84729651 19.45922931 15.81553903 H 31.69225851 20.71477926 16.35049091 O 31.34962349 18.67991577 20.40362747 C 28.47684587 19.31800485 19.86979127 C 27.45887120 19.38070793 22.06683922 C 26.22043005 19.65761576 21.49016314 C 26.09693803 19.76772225 20.10518322 C 28.58625211 19.21074893 21.26598245 NAME = C19H13BrO2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C19H13BrO2S/c1-12-19(23(21)15-9-7-14(20)8-10-15)18-16-5-3-2-4-13(16)6-11-17(18)22-12/h2-11H,1H3/t23-/m0/s1 # SMILES : Brc1ccc(cc1)[S@](=O)c1c(C)oc2c1c1ccccc1cc2 # Smarts: Unknown # Reference code: YAYFIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.77593249 19.43173976 21.95133188 C 26.78253727 18.95682645 20.10983261 H 27.15626293 17.99821530 20.46443479 C 26.62775715 20.62677563 18.34698574 H 26.87666440 20.95663551 17.34015871 C 25.84865389 21.42856306 19.18223402 H 25.48139142 22.39805067 18.84542325 S 24.44653806 22.05158286 21.46816141 O 25.76315013 21.39666015 25.11680809 O 24.47185617 23.41285986 20.84224872 C 25.39054714 22.00512865 22.97691346 C 26.74706798 22.39085197 23.31064245 C 27.83065054 23.03814949 22.64413681 C 27.74777261 23.59703136 21.34715874 H 26.79019843 23.59681755 20.82916793 C 28.85171876 24.18739774 20.76442504 H 28.76715339 24.61895585 19.76710472 C 30.08109022 24.25246804 21.45313581 C 30.18062711 23.74923349 22.73329477 H 31.12122586 23.81950090 23.28169166 C 29.06912430 23.14205389 23.37006059 C 29.17170829 22.66257780 24.70962851 H 30.12735646 22.76853987 25.22371311 C 28.10285221 22.09019310 25.36257324 H 28.16723778 21.73482062 26.38937269 C 26.91488465 21.97281816 24.62943082 C 24.84454633 21.42759057 24.10087445 C 23.51655512 20.84784061 24.40843589 H 22.84358899 20.96407031 23.55264356 H 23.07098439 21.34851003 25.27958160 H 23.59628413 19.77760401 24.64807596 C 25.55165459 20.99861286 20.47342057 C 26.00525192 19.76310845 20.93836704 Br 28.15414943 18.30044449 17.68934437 H 30.94578681 24.71709021 20.97955998 NAME = C10H18N2O2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H18N2O2/c13-9-5-1-2-6-10(14)12-8-4-3-7-11-9/h1-8H2,(H,11,13)(H,12,14) # SMILES : O=C1CCCCC(=O)NCCCCN1 # Smarts: Unknown # Reference code: YAZKOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.41885230 23.86685172 20.59394875 C 13.56575405 25.39589563 18.69074126 C 13.88423755 23.26985643 21.84058744 C 14.25787193 24.57975788 19.77756463 C 12.76310184 24.96301084 23.42564920 C 14.06828884 24.30490716 22.96137633 H 12.80602253 24.78629482 18.17794231 H 14.33546810 25.65916341 17.95432787 H 14.84263911 22.77739376 21.63237366 H 13.16305637 22.49356280 22.13359062 H 12.42073182 23.96313066 20.45058080 H 12.26266605 24.32907964 24.17417060 H 12.05913845 25.05900066 22.58546588 H 14.57414801 23.82175998 23.81182210 H 14.76804192 25.06309409 22.57905871 O 11.33736381 27.69239778 22.12619563 N 13.40242050 27.33888612 23.01960813 C 12.55635341 27.85908297 22.07503440 C 13.89993692 27.62331456 19.93763926 C 12.90415944 26.66298821 19.27088349 C 12.94539822 26.37199740 24.01118214 C 13.23983576 28.60138393 20.93130227 H 14.39941851 27.44296559 22.87391371 H 14.43368960 28.19897683 19.16636184 H 14.67579819 27.04301072 20.46003191 H 12.36388628 27.18701813 18.46798559 H 12.13345553 26.36915765 19.99979333 H 11.98773846 26.73372052 24.40673924 H 13.67069097 26.36627792 24.83732313 H 13.99899116 29.29542473 21.32342908 H 12.46529812 29.19945340 20.43483350 NAME = C18H30O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H30O2/c1-9-17(3,4)13-11-16(20-8)14(12-15(13)19-7)18(5,6)10-2/h11-12H,9-10H2,1-8H3 # SMILES : CCC(c1cc(OC)c(cc1OC)C(CC)(C)C)(C)C # Smarts: Unknown # Reference code: AZUQOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 25, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.18294826 18.89062236 12.65375015 H 8.94285555 17.28859256 12.78240777 H 8.81357016 18.08597402 11.19836817 C 11.95913679 18.69079882 16.00023710 C 9.80911908 19.97537101 14.77552004 C 11.68719553 18.52234079 14.63939052 C 10.08106034 20.14382904 16.13636662 C 10.62101147 19.14204104 13.97943562 C 11.14724440 19.52412878 16.79632152 C 10.37638280 18.91448737 12.47866779 C 11.39187307 19.75168245 18.29708936 C 10.42194428 20.26227503 11.69640271 C 11.34631159 18.40389480 19.07935443 C 11.66894923 21.11686824 11.92538351 C 10.09930663 17.54930159 18.85037363 C 11.41909389 17.96191102 11.86349931 C 10.34916197 20.70425881 18.91225783 C 13.84315765 17.20778915 15.83528733 C 7.92509822 21.45838068 14.94046981 O 13.01468526 18.05359559 16.61706598 O 8.75357060 20.61257424 14.15869117 H 12.33895878 17.87680504 14.06067854 H 9.42929708 20.78936478 16.71507860 H 10.33144541 20.01811579 10.62519398 H 11.43681045 18.64805404 20.15056317 H 9.53244741 20.84939457 11.95623819 H 12.23580845 17.81677526 18.81951895 H 11.76532664 21.40853956 12.98002945 H 10.00292923 17.25763027 17.79572769 H 12.59308761 20.59400432 11.64204121 H 9.17516825 18.07216550 19.13371593 H 11.62044444 22.03753809 11.32816276 H 10.14781143 16.62863173 19.44759439 H 11.19819677 17.83297110 10.79521137 H 10.57005910 20.83319872 19.98054578 H 12.44646067 18.34155021 11.94304382 H 9.32179519 20.32461961 18.83271333 H 11.38665461 16.96587594 12.32652481 H 10.38160126 21.70029389 18.44923234 H 13.27829715 16.36601066 15.40190888 H 8.48995871 22.30015917 15.37384826 H 7.16886129 21.85083283 14.25220723 H 14.34567488 17.76007647 15.02410293 H 7.42258098 20.90609336 15.75165421 C 12.77705734 20.40679823 18.50578156 H 13.58530761 19.77554746 18.12200700 H 12.82540031 21.37757726 17.99334937 H 12.95468570 20.58019581 19.57738897 H 14.59939457 16.81533699 16.52354991 NAME = C15H10N2O3(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H10N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,18H,1H3 # SMILES : COc1c(O)c2nccc3c2n(c1=O)c1ccccc31 # Smarts: Unknown # Reference code: YECYUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.02823359 27.12039480 35.65791342 C 30.18574421 27.08385572 34.85934373 H 30.50556531 26.13484392 34.42590285 C 26.47870511 28.34960311 37.67090573 C 28.64442919 28.35090704 36.20077687 H 28.46451413 26.20528499 35.83308255 H 26.26385844 27.28517562 37.57845721 O 31.62468302 32.85044397 35.10878842 C 31.35744546 30.52797062 34.85527044 C 30.93835950 31.71963771 35.41924452 C 30.59487247 29.32819301 35.08716235 O 29.27442279 32.88684607 36.69468824 N 29.03244044 30.60347256 36.45319798 C 29.70665888 31.83437882 36.23398230 C 27.03071039 31.13757265 37.92038677 C 25.92315795 30.55250999 38.53860009 C 25.64794406 29.18210333 38.41907618 C 27.59392677 28.90462009 37.03952360 C 27.85629551 30.30070901 37.17558371 C 29.47086020 29.43754561 35.88653222 C 32.11700843 33.64523959 36.20687944 H 27.24815868 32.19864798 38.00567463 H 25.25613147 31.18090160 39.12816869 H 24.77333521 28.76547506 38.91721759 H 31.29276101 34.06841272 36.79247813 O 32.45798940 30.43741019 34.08736308 H 32.50731749 29.48969003 33.82685183 H 32.70472755 34.44372764 35.74355219 H 32.76951657 33.03634306 36.85065591 NAME = C14H15Cl2N3OS:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)/t14-/m0/s1 # SMILES : Clc1ccccc1C[C@@](C1(Cl)CC1)(Cn1nc[nH]c1=S)O # Smarts: Unknown # Reference code: YEDNAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.63625233 36.53747984 30.64697200 H 36.12838320 35.63927243 31.00070694 N 35.50346486 36.87840018 29.32911732 H 35.80736864 36.36471592 28.51196363 C 34.80510907 38.07337131 29.23452631 N 34.59379766 38.37748176 30.56336028 S 34.33282456 38.87038195 27.85775055 C 33.86407001 39.52918646 31.04106926 H 33.30178638 39.88921028 30.17014711 H 33.16747744 39.20690451 31.82198784 O 35.77604368 40.84851958 30.58271688 H 36.16410539 41.72999300 30.69501765 C 34.74876403 40.68507875 31.56325970 C 33.90600406 41.98591507 31.71026290 H 34.62336823 42.80098714 31.89930208 H 33.29556729 41.89995864 32.61646995 C 33.03396245 42.34355731 30.53594408 Cl 30.85372780 41.40449879 31.91544161 C 31.64749169 42.11123653 30.52534608 C 30.85212547 42.42285128 29.42214061 H 29.78327405 42.22170646 29.46072608 C 31.43592477 42.98177986 28.28835156 H 30.81570097 43.21910268 27.42465474 C 32.80729941 43.23408506 28.26849449 H 33.27436790 43.67009907 27.38647454 C 33.58307535 42.92142306 29.38049533 H 34.65417236 43.12019542 29.35290567 H 37.19918696 39.39707748 32.06784052 H 37.08052493 41.83800565 32.73495625 Cl 34.21957307 39.96159509 34.20414485 C 35.40508432 40.35785569 32.92647320 C 36.71937096 39.64203531 33.01255542 H 36.82745426 38.90091290 33.79997784 C 36.62874063 41.10050008 33.39914163 H 36.66827642 41.36332712 34.45353712 NAME = C20H26:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H26/c1-13-9-15(3)19(16(4)10-13)7-8-20-17(5)11-14(2)12-18(20)6/h9-12H,7-8H2,1-6H3 # SMILES : Cc1cc(C)cc(c1CCc1c(C)cc(cc1C)C)C # Smarts: Unknown # Reference code: SUCSOY02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.82764928 14.58225953 17.53096878 C 14.24280212 15.68068758 16.74723441 C 15.18853014 15.48997945 15.73335742 C 15.74629537 14.23917097 15.46396530 C 15.32011370 13.16055531 16.24271595 C 14.37766810 13.30824310 17.26527394 C 12.82806522 14.76972781 18.64889575 C 13.68883534 17.06726101 16.96357870 C 16.78454811 14.06079294 14.38758113 C 13.97093665 12.08711488 18.05247407 H 15.49391195 16.35011210 15.13294343 H 15.73029950 12.16676563 16.04784774 H 12.21714516 13.86483175 18.77035085 H 12.12060877 15.57167876 18.39751188 H 13.93896783 17.46355396 17.95792774 H 12.59263974 17.09313899 16.87568092 H 14.09554488 17.76414685 16.22104320 H 16.73901120 14.86975031 13.64739639 H 16.65664990 13.10725579 13.85790882 H 14.23846127 12.17066412 19.11539706 H 14.46766095 11.19240367 17.65851618 H 12.88626148 11.90926921 18.00897091 H 17.80018356 14.06149003 14.81239891 C 12.49086052 15.29257480 21.13085126 C 12.07570768 14.19414675 21.91458564 C 11.12997966 14.38485489 22.92846263 C 10.57221443 15.63566336 23.19785475 C 10.99839610 16.71427902 22.41910410 C 11.94084170 16.56659123 21.39654611 C 13.49044458 15.10510652 20.01292430 C 12.62967446 12.80757333 21.69824135 C 9.53396169 15.81404139 24.27423892 C 12.34757315 17.78771945 20.60934598 H 10.82459785 13.52472224 23.52887662 H 10.58821030 17.70806871 22.61397231 H 14.10136464 16.01000258 19.89146920 H 14.19790103 14.30315557 20.26430817 H 12.37954197 12.41128038 20.70389230 H 13.72587006 12.78169534 21.78613913 H 12.22296492 12.11068748 22.44077685 H 9.57949860 15.00508403 25.01442366 H 9.66185990 16.76757854 24.80391123 H 12.08004853 17.70417021 19.54642299 H 11.85084885 18.68243067 21.00330387 H 13.43224832 17.96556512 20.65284914 NAME = C8H12S2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H12S2/c1-2-6-10-8-4-3-7-9-5-1/h1-2,5-8H2 # SMILES : C1CCCSCC#CCS1 # Smarts: Unknown # Reference code: TUMMIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.69412684 30.25752841 24.83499600 C 20.00210075 30.62396460 23.90734205 H 18.95553497 30.50507193 22.06440440 C 21.37491260 29.93969619 26.07422490 C 19.38842170 30.98233711 27.88025101 H 22.46599046 29.89389429 25.94584106 H 21.05439609 28.96440569 26.47121192 H 19.30466250 29.99685872 28.36085119 H 17.31890315 31.06751138 27.35228860 H 18.31362306 30.29421735 26.13106674 C 17.35788711 32.52728898 24.84929511 C 19.03000149 31.13565070 22.96212106 H 17.51221845 33.46584232 24.29751744 H 16.31693451 32.53701815 25.20866707 H 19.29177742 32.15005248 22.62446304 S 21.12845348 31.22825788 27.36931788 C 18.28572126 31.14477135 26.82560729 C 18.34183198 32.44390844 26.02381415 H 19.28370602 31.73493736 28.67739089 H 19.36607654 32.59354056 25.65625246 H 18.13356047 33.30395268 26.68338645 NAME = C15H6N4O9S4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H6N4O9S4/c20-15-31-13(29-11-3-1-7(16(21)22)5-9(11)18(25)26)14(32-15)30-12-4-2-8(17(23)24)6-10(12)19(27)28/h1-6H # SMILES : O=c1sc(c(s1)Sc1ccc(cc1N(=O)=O)N(=O)=O)Sc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: YEGXOX10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 168, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.57859795 36.66768438 40.47231677 O 39.18938372 32.36712195 44.60966491 O 37.52676635 33.27828556 43.51259609 O 37.13832242 37.44249921 44.91579649 O 38.28789340 35.74069599 45.67803478 N 38.71967673 33.13744863 43.77155026 N 38.18523212 36.82424902 45.09716820 C 39.42985360 37.41630269 44.56505718 C 39.20199300 34.91481694 42.12467149 C 39.68218351 33.96247751 43.00648970 H 38.13431148 35.07969405 41.99967574 O 39.34146263 40.66775463 42.06607010 N 40.44118284 40.30476166 42.46877500 C 39.35571626 38.54956502 43.77333298 H 38.40348994 39.02276551 43.54624258 O 40.33316617 37.03041650 39.55800702 S 45.72730134 37.60406090 43.50132399 S 43.24812141 39.07186476 42.68933858 S 42.64557883 36.51736466 40.62473857 S 45.30892044 35.37859190 41.58133922 O 47.51462361 35.65758852 43.07221959 C 46.43841799 36.11003172 42.78183508 C 44.23928743 37.59665270 42.59911450 C 44.03513447 36.56262206 41.72521498 C 41.79012537 38.46106292 43.47513688 C 41.81601885 37.33126949 44.31348377 C 40.65445436 36.81484404 44.86168909 C 41.51339203 35.50973813 41.54432921 C 40.11845475 35.66550429 41.39528393 C 41.05223316 33.76643729 43.18424553 C 41.95076692 34.53810552 42.46461945 H 42.76671237 36.84826368 44.52775899 H 40.67609447 35.94221870 45.51016381 H 41.39475588 33.00653995 43.88327409 H 43.01674076 34.38138208 42.61280946 O 41.51109037 40.90386256 42.27026085 C 40.53648333 39.07447639 43.25989174 NAME = C14H22O3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H22O3/c1-14(2,3)11-10(12(15)17-13(11)16)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1 # SMILES : O=C1OC(=O)[C@@H]([C@@H]1C1CCCCC1)C(C)(C)C # Smarts: Unknown # Reference code: YEHYOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.14309222 39.19114373 32.27620726 H 32.03526762 38.95136791 34.27335544 H 33.65046857 39.15471752 34.98377693 H 36.95831322 39.35511290 31.76556791 H 36.17365294 38.22495843 32.86790825 O 34.05876666 42.16395688 31.04984939 O 32.88473751 43.47057725 32.47581624 O 35.20764805 40.45595495 30.10795334 C 33.30678711 42.37837937 32.21723604 C 33.14584817 41.04008181 32.92209851 C 34.38931361 40.25019226 32.42795024 C 34.61934482 40.88104518 31.06335228 C 32.66759432 41.04881140 34.40398721 C 32.64745649 39.59665623 34.92022906 C 31.21858286 41.58239428 34.42836984 C 33.52137601 41.92950024 35.33549968 C 36.40888834 41.67583416 33.25424286 C 35.70524705 40.30768342 33.26097214 H 32.30494957 40.58386657 32.36323096 H 32.21034980 39.56392475 35.92756013 H 30.55862030 40.96950583 33.79689529 H 31.16491049 42.61901677 34.07632447 H 30.82412140 41.54764453 35.45313800 H 33.56585054 42.96561544 34.97798293 H 34.54607726 41.55795212 35.45075759 H 35.73004551 42.47405491 33.58681398 H 36.70429416 41.93072344 32.22256189 H 35.42081972 40.08297198 34.30116699 H 33.06805084 41.94462331 36.33642187 C 37.93943043 39.18514592 33.69444627 H 38.63297421 38.41166752 33.33349717 H 37.66390343 38.89737888 34.72390732 C 37.65997592 41.66048473 34.14024631 C 38.63166050 40.55220788 33.72160133 H 38.15498355 42.64154795 34.10059255 H 37.36000127 41.50801742 35.19167343 H 39.02800348 40.77920284 32.71751938 H 39.49776933 40.52770847 34.39916255 NAME = C8H18B2N2O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C8H18B2N2O2/c1-7(2)5-13-10-12(9-11-7)8(3,4)6-14-10/h9,11H,5-6H2,1-4H3 # SMILES : CC1(C)COB2N(BN1)C(CO2)(C)C # Smarts: Unknown # Reference code: YEJBOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 40.31455859 30.27254257 30.66596684 N 39.46435668 31.27508651 33.53185398 H 39.36344593 31.37519017 34.53540182 C 40.88802889 30.00830760 31.94227087 H 41.38932440 29.03558959 31.84101538 H 41.65471682 30.76559453 32.17490224 C 39.90269334 29.92837821 33.13168364 C 40.67796646 29.31672352 34.30878508 H 40.05135187 29.30344353 35.21229061 H 40.97299633 28.28144656 34.09565814 H 41.58379370 29.89832610 34.53088138 C 38.69240984 29.04539900 32.77705675 H 38.10194807 29.49321284 31.96921413 H 39.01097531 28.04575670 32.45005424 H 38.03990682 28.93403749 33.65318506 B 39.64639085 31.43347650 30.39551082 O 39.40324041 31.77276739 29.07678996 C 38.56862787 32.93791554 29.08484359 H 38.90449568 33.62584281 28.29628660 H 37.53206679 32.63314842 28.86338483 N 39.13151974 32.41653835 31.31895616 C 38.66885353 33.57778128 30.50069012 C 39.72834831 34.69064512 30.52847994 H 40.68938061 34.32226114 30.14406437 H 39.41656988 35.54777100 29.91470870 H 39.88558172 35.04449246 31.55632401 C 37.30510378 34.11676291 30.93930055 H 37.36252160 34.61837494 31.91312109 H 36.93496736 34.84876810 30.20705004 B 39.09057043 32.39439458 32.75318906 H 38.71747548 33.36337079 33.36136716 NAME = C19H15NO2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H15NO2/c21-19(22)17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,21,22) # SMILES : OC(=O)c1ccccc1N(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YEJQIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.09093094 16.54389247 16.36624087 C 26.52945744 14.26421513 16.74195116 H 25.91557087 13.37629514 16.89430649 C 26.06929395 15.49793425 17.19576906 H 25.10512797 15.57738487 17.69632247 N 26.40075311 17.91326927 17.46868780 O 26.42515080 22.01425637 16.77042464 H 26.07391415 22.29854986 15.90456267 O 26.63895930 20.13287373 15.53604382 C 27.31329376 18.76222992 18.13186064 C 27.42712493 20.13635885 17.81295283 C 28.26120104 20.95625704 18.58889663 H 28.32303626 22.01523641 18.34489352 C 28.10040726 18.24177233 19.17175963 H 28.00876547 17.18352495 19.41298895 H 28.68205398 17.44369634 16.20081203 C 25.04436527 18.29426959 17.33123837 C 24.32793336 17.97223678 16.16825828 H 24.83165854 17.44479542 15.36040810 C 22.99356109 18.34710158 16.04406659 H 22.45170273 18.09389525 15.13265581 C 22.35668013 19.06438865 17.06044092 H 21.31430277 19.36271692 16.95440588 C 23.07240828 19.39660931 18.21197246 H 22.58852372 19.95035183 19.01671173 C 24.40316568 19.00884930 18.35521560 H 24.95232762 19.25786074 19.26254259 C 26.78888007 20.70793595 16.59641397 C 29.03116130 20.42790227 19.61974560 H 29.68717605 21.07589845 20.19930555 C 28.95837186 19.05951437 19.89768958 H 29.55299956 18.63146102 20.70478313 C 28.54987120 15.30264234 15.93255455 H 29.51568464 15.23471170 15.43161616 C 27.77267422 14.15619752 16.11359450 H 28.13051365 13.18799108 15.76526656 NAME = C11H11NO2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H11NO2/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(12)14/h2-4,7H,5-6H2,1H3 # SMILES : Cc1cccc(c1)N1C(=O)CCC1=O # Smarts: Unknown # Reference code: TUNPOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.61695932 35.97982689 37.76516402 H 40.80364055 35.29848823 38.04805209 H 42.43981889 35.35959357 37.37930712 H 41.26242194 36.61045997 36.94078391 C 42.68024060 36.98472694 41.27955271 C 42.22378403 36.22815728 40.19983285 H 41.99042899 35.17401444 40.34414662 C 42.07475759 36.80967882 38.93536508 C 42.37965663 38.16829785 38.78781531 C 42.82961441 38.92398943 39.87093992 C 42.98888882 38.33829729 41.12407210 H 43.33572660 38.92230016 41.97356476 C 43.57417649 35.18257776 42.76699127 C 43.50210996 34.84484887 44.24878548 H 44.52592105 34.79431147 44.64053788 H 43.07270949 33.84015625 44.35339202 C 42.65217266 35.94402779 44.88359519 H 41.73455450 35.57577305 45.35955662 H 43.18710795 36.53301185 45.63968901 C 42.25952354 36.87245344 43.74385453 N 42.83246649 36.36502282 42.55780193 O 44.15992301 34.56253522 41.90526072 O 41.57617097 37.87100282 43.81856380 H 43.05889602 39.98102803 39.73867859 NAME = C14H6ClF9N2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H6ClF9N2/c1-11(2)25-9-12(15,10(26-11)14(22,23)24)3-4(13(9,20)21)6(17)8(19)7(18)5(3)16/h1-2H3/t12-/m1/s1 # SMILES : Fc1c(F)c(F)c2c(c1F)C(F)(F)C1=NC(N=C([C@@]21Cl)C(F)(F)F)(C)C # Smarts: Unknown # Reference code: YELJEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 124, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.36416627 19.92417447 17.38550368 H 26.44807711 20.32755957 18.74138538 H 24.66923813 20.50064052 18.91987337 N 24.32377023 22.35303078 17.10007879 C 25.60425012 22.05962110 17.73918442 N 26.76375028 22.12323911 16.86216987 C 26.74669855 22.74193630 15.75368133 C 25.73920940 24.31439720 12.79222573 C 25.05852449 24.45793199 11.57927494 C 23.70532117 24.12341618 11.47149927 C 23.01956803 23.66085691 12.59547373 C 23.11054570 23.13935614 15.12302817 C 24.33895074 23.00484059 16.01828961 C 25.55725596 23.60351670 15.32456960 C 25.07751597 23.79417626 13.90332793 C 23.70357019 23.50558415 13.79268785 H 25.88781970 24.05919496 18.58315298 F 27.00927010 24.72533572 12.83778319 F 25.70095598 24.93328214 10.51015288 F 23.07898897 24.27175713 10.30258060 F 21.71241248 23.39395164 12.49548669 F 22.25587940 24.12356578 15.57704608 F 22.38709945 21.98095911 15.09273187 Cl 25.87174385 25.29306337 16.03457141 C 25.82054769 23.02117190 18.92535154 H 24.97617268 22.92640784 19.61748181 H 26.74793299 22.75298812 19.44383850 C 28.00984117 22.59590969 14.89262456 F 28.87099623 21.71481825 15.41844228 F 28.65722399 23.77614962 14.75600986 F 27.67718900 22.14828024 13.64793070 NAME = C8H7NO2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2 # SMILES : Nc1ccc2c(c1)COC2=O # Smarts: Unknown # Reference code: FETYEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.49874329 31.58244627 32.23814121 C 37.20725319 34.85118877 32.95654901 C 36.62487922 33.74246793 32.34538746 C 36.66384532 36.07628367 32.35438390 O 36.89091950 37.24117431 32.57994042 O 35.74793574 35.68539875 31.37623650 C 35.66449459 34.24960769 31.30862767 H 35.92816889 33.93199271 30.28782699 H 34.62354378 33.95032701 31.50700144 N 38.23807469 31.00137874 34.17907150 H 38.03335962 30.22590315 33.56105256 H 39.10129790 30.89678769 34.69779523 C 37.91200385 32.27088344 33.73913591 C 38.49796492 33.40371663 34.35658824 H 39.23087130 33.25048904 35.15008680 C 38.15277170 34.69005357 33.97180004 H 38.60619822 35.56024550 34.44577668 NAME = C15H15NO2(4):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H15NO2/c1-17-13-7-3-6-11-14(13)10-5-4-8-15(11,18-2)12(10)9-16/h3-7,10,12H,8H2,1-2H3/t10-,12+,15+/m0/s1 # SMILES : N#C[C@@H]1[C@@H]2C=CC[C@@]1(OC)c1c2c(OC)ccc1 # Smarts: Unknown # Reference code: YEQFEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.09750456 13.45498008 11.79585202 H 6.23005195 13.64455974 13.52743807 H 6.50849149 15.60492435 14.98234390 O 10.68363013 13.45795334 12.50906232 C 9.56806252 17.37049420 10.68780045 C 9.82324957 16.04624456 11.05008036 C 9.54807977 15.67141051 12.36224300 C 9.01434216 16.57078729 13.28393339 C 8.71229438 15.84149168 14.58261950 C 9.81389276 14.74221403 14.52336662 C 9.66788759 14.29796119 13.01836806 C 8.34892216 13.51442059 12.86661943 C 7.35373879 15.17769532 14.44391883 C 12.02125089 13.93299008 12.64457099 H 10.23227607 15.33267369 10.33554423 H 10.79571405 15.21939679 14.65882019 H 8.52952602 12.47871281 13.19912705 H 12.38035254 13.84824203 13.68339937 H 12.63782976 13.28679980 12.01059224 H 12.12860690 14.97601523 12.30617840 N 9.61995362 12.80164610 16.26407390 C 9.69157809 13.67018748 15.49442836 H 8.77942194 16.46839960 15.47792097 O 8.18404678 18.68854424 13.87364215 C 8.73477899 17.88881314 12.91228358 C 9.03320157 18.28778322 11.59953100 C 7.89562356 20.04044119 13.52773184 H 8.84959069 19.31004839 11.27575257 H 9.78814866 17.70732730 9.67473522 H 7.46510849 20.49196766 14.42678727 H 7.16543883 20.09914770 12.70528302 H 8.80830203 20.58912623 13.24629100 NAME = C14H16O4(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16O4/c1-16-11-5-2-4-10(8-11)12-13(15)17-9-14(12)6-3-7-18-14/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-,14+/m0/s1 # SMILES : COc1cccc(c1)[C@H]1C(=O)OC[C@@]21CCCO2 # Smarts: Unknown # Reference code: YEQLUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.92100771 35.42196827 31.17565403 C 24.40674193 35.72705622 32.48765695 H 24.43405902 34.81007351 33.09259469 C 25.76873042 36.70336931 29.32413243 C 25.94875487 36.35073940 30.80542552 C 25.82260169 37.51781435 31.78914395 C 25.28842755 36.84112638 33.05730656 H 26.23594926 37.66951756 29.07480830 H 24.70983979 36.71657349 29.04224231 H 25.09366237 38.24664360 31.40099915 H 24.72751342 37.52750223 33.70292382 H 23.35685177 36.04745374 32.38049014 O 27.93829380 34.03740758 28.95957994 O 26.79094444 31.57734437 33.35459049 C 27.33673657 35.64087509 30.74782235 C 27.30446151 34.97420667 29.36779212 C 27.72040317 34.77853222 31.91400286 C 28.65712648 35.25534887 32.84572489 C 28.97130502 34.49760433 33.96888511 C 28.36815626 33.25647884 34.18881089 C 27.44202575 32.77512582 33.25415866 C 27.12422961 33.53553600 32.12114316 C 27.09504163 30.74637652 34.46933891 H 29.13818197 36.22069535 32.68452477 H 29.70064324 34.86927800 34.68872648 H 26.40344016 33.13411169 31.41174836 H 28.15898340 30.46065842 34.48319175 H 26.48190196 29.84822059 34.34626700 H 28.63127461 32.67866604 35.07183193 H 26.83642358 31.23442352 35.42301962 H 28.09085681 36.44161714 30.64505360 H 26.77283661 38.04292280 31.94317508 H 26.11448870 36.41775860 33.64232559 NAME = C13H17NO2S(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H17NO2S/c1-13(2,3)14-12(15)9-11(17(14)16)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,17+/m0/s1 # SMILES : CC(N1C(=O)C[C@H]([S@]1=O)c1ccccc1)(C)C # Smarts: Unknown # Reference code: YEYXAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.20900165 47.70510629 41.42989721 H 33.27112682 47.97369371 41.91569219 H 33.92768047 45.59953901 41.76437098 S 36.82284423 43.92866239 42.29785202 N 36.63582693 42.31330886 41.67916368 C 35.67247172 42.16536451 40.67715812 O 35.77187763 44.20520331 43.31188126 O 35.26408114 41.09629869 40.25351840 C 35.21016477 43.52402932 40.17571763 H 35.09917020 43.48563526 39.08534760 C 36.21773165 44.56973931 40.61910983 H 37.12999591 44.50124461 40.00770955 C 37.18396462 41.14488437 42.45634782 C 38.22723545 41.64987672 43.46373211 H 39.05860944 42.16831789 42.96846383 H 38.64001657 40.78247871 43.99473526 H 37.79166217 42.31949753 44.21763690 C 37.87344662 40.18183914 41.47471923 H 38.67956312 40.69552478 40.93391506 H 37.16514604 39.77342643 40.74791817 H 38.31697609 39.34968566 42.03766203 C 36.03490133 40.45521173 43.21220549 H 35.54984482 41.16259094 43.89696548 H 36.43066695 39.61771321 43.80236141 H 35.28437583 40.06295790 42.51759123 C 35.78146158 45.99714754 40.71962245 C 36.61089343 47.00757949 40.21096860 H 37.55374298 46.73529490 39.73323058 C 36.24233268 48.34895312 40.30040004 H 36.89635400 49.11917089 39.89188741 C 35.03746180 48.70145603 40.91019709 H 34.74514451 49.74894414 40.98092253 C 34.57481673 46.36352310 41.33590699 NAME = C16H14I2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H14I2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2 # SMILES : Ic1cc2CCc3ccc(CCc1cc2)cc3I # Smarts: Unknown # Reference code: YICYEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.40863065 36.70645072 33.29616460 C 35.44198652 35.94262914 31.18711673 H 34.68279655 35.35091009 30.67745066 H 34.88326742 36.73528809 28.75459356 I 34.35737401 34.42142331 33.56189224 H 36.04666368 36.20402671 35.37743982 C 36.13006460 36.93993300 30.48091315 C 34.45228034 38.68913988 33.66083859 C 33.41651027 38.11689828 32.90814865 H 32.74199361 37.40317992 33.37920473 C 33.35535018 38.31463442 31.52946481 C 34.32887592 39.06381499 30.84981011 C 35.13854401 39.87175191 31.66605590 H 35.84811763 40.54539978 31.18272736 C 35.20285194 39.69826787 33.04547188 H 35.95674796 40.24195835 33.61659299 C 34.72858808 38.83606661 29.41300657 H 35.35567328 39.67827322 29.09317126 H 33.85680796 38.80725902 28.74585399 C 35.55402245 37.48337799 29.19560298 H 36.34021801 37.69217134 28.45679521 I 31.87163355 37.24377164 30.46259298 C 36.17679728 37.08689857 34.73751953 C 34.90154372 38.03043095 34.94278760 H 34.08138521 37.42186835 35.34405894 H 35.16145389 38.77354191 35.70944687 C 37.31212780 37.45833243 32.52611167 H 38.03440804 38.08828749 33.04800311 C 37.18611560 37.57562812 31.14501941 H 37.81421897 38.29020959 30.61117396 H 37.06419815 37.62271019 35.09847550 NAME = C13H18N2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H18N2S/c1-11-7-9-15(10-8-11)13(16)14-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,14,16) # SMILES : CC1CCN(CC1)C(=S)Nc1ccccc1 # Smarts: Unknown # Reference code: YIFKAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.62009186 25.49646261 18.39977169 N 22.63077190 24.31940869 19.05781634 C 23.01415409 24.94631901 17.78967273 H 22.34873477 25.78524295 17.56453249 H 22.90370386 24.20448842 16.97921960 C 18.74379539 26.89108839 19.23707316 H 18.52919470 26.33568120 18.32146235 S 21.78059598 24.52185134 21.60104409 C 21.75627588 24.87212675 19.96489424 H 23.15394570 22.82282202 20.39258928 C 19.92995331 26.62898982 19.94108351 C 20.19818678 27.34156790 21.11876039 H 21.11227757 27.14565176 21.67155704 C 19.28043104 28.28437897 21.57705053 H 19.49993622 28.82892648 22.49550470 C 18.09806913 28.54203974 20.87993056 H 17.38815691 29.28048636 21.25053350 C 17.83802506 27.84148577 19.70138238 H 16.92168627 28.02692067 19.14117202 H 23.43628592 22.44174427 18.66745789 C 23.51977016 23.22480166 19.44216430 C 25.45402851 24.35912105 18.26281164 H 25.44850526 23.58725932 17.46982275 C 24.46243136 25.45446624 17.84762377 H 24.51173513 26.28694744 18.56887135 H 24.73375613 25.86665016 16.86322460 C 26.87810900 24.90135942 18.38872788 H 26.93641958 25.67644163 19.16730265 H 27.22351784 25.34876883 17.44595505 H 27.58433133 24.10445731 18.66049447 C 24.96973955 23.69429160 19.55936516 H 25.61024139 22.83531299 19.81112743 H 25.04072762 24.40560619 20.39841249 NAME = C7H7NO3(2):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3 # SMILES : COc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: PNIANS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.97261948 20.83468855 15.83690005 N 18.02152708 21.08949292 15.09031777 O 16.75042826 26.44235957 14.06608828 C 17.12095144 25.17185094 14.36291254 C 16.63966171 22.82883540 13.99768025 C 16.34806156 24.16062195 13.76221772 C 17.49226201 27.51851093 14.64316789 H 16.05604223 22.03109269 13.54440734 H 17.02168861 28.43260783 14.26995875 H 15.52285151 24.45058620 13.11388519 H 18.54590639 27.49402731 14.32612730 C 18.19293090 24.83045070 15.20481137 C 18.48321670 23.49008514 15.43920150 C 17.70899654 22.50167974 14.83757937 H 19.30710006 23.19797081 16.08627299 H 17.43522305 27.50030862 15.74211265 H 18.80195178 25.59670762 15.67809248 NAME = C17H14N4O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H14N4O2/c18-8-14-12(10-5-6-10)7-13(15(9-19)17(14)20)11-3-1-2-4-16(11)21(22)23/h1-4,10,13H,5-7,20H2/t13-/m0/s1 # SMILES : N#CC1=C(N)C(=C(C[C@H]1c1ccccc1N(=O)=O)C1CC1)C#N # Smarts: Unknown # Reference code: YISYOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 36.18668874 16.06750226 26.49350619 N 34.98675778 19.30530328 26.38567772 C 36.11936150 18.06928108 28.13346429 C 35.64256825 19.34548106 27.57398591 C 35.90376027 20.51449198 28.26116701 C 36.17529460 16.95207952 27.25518439 C 35.51047142 21.74156007 27.69521726 C 41.01186352 20.73626983 29.09065236 C 40.17553499 20.58566940 27.98552965 C 38.79255693 20.52012025 28.15236253 H 34.89690040 18.43623722 25.87598315 H 42.09285602 20.78798950 28.96970515 H 40.59856669 20.51297014 26.98409921 H 38.15269159 20.38776458 27.28175431 O 37.59505562 21.64572295 32.09155273 O 39.15912768 20.27109751 32.75874166 N 38.56169853 20.90833343 31.88700237 C 36.48175160 17.96383126 29.45065854 C 36.66718366 20.48326572 29.56956561 C 36.30263681 19.18193593 30.31205875 C 36.99601035 16.71620512 30.00982112 C 38.18887674 16.73129940 30.97392439 C 36.83935410 16.36896282 31.48768218 C 38.18647475 20.62463123 29.40915554 C 39.06292908 20.78086080 30.49949454 C 40.44980774 20.81902056 30.35978909 H 36.32171262 21.31728777 30.19083638 H 35.23924130 19.23618150 30.60373961 H 36.86718857 19.08909850 31.24626726 H 36.97500919 15.86823279 29.32638456 H 38.92572835 15.94592175 30.81967107 H 38.60941211 17.69791389 31.24673703 H 36.32146457 17.08057959 32.12786043 H 36.62094620 15.32587685 31.70683439 H 41.06639717 20.92402948 31.25019701 N 35.17143405 22.73921170 27.18382487 NAME = C16H14Cl2N2O4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H14Cl2N2O4/c17-13-1-3-15(21)11(7-13)9-19-23-5-6-24-20-10-12-8-14(18)2-4-16(12)22/h1-4,7-10,21-22H,5-6H2/b19-9+,20-10+ # SMILES : Oc1ccc(cc1/C=N/OCCO/N=C/c1cc(Cl)ccc1O)Cl # Smarts: Unknown # Reference code: YIWZAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 24.12352966 21.25818433 42.47811165 O 27.71761889 22.80386100 36.21493734 C 26.63822919 22.57031819 38.15807262 H 26.62128343 21.50253438 37.90790643 C 26.03428239 23.01361395 39.39588461 C 24.85331819 22.45135391 41.43822211 C 25.44102262 22.05993055 40.24543555 H 25.44631243 21.00876257 39.95903284 N 27.19277009 23.41600313 37.35142034 O 26.57202095 25.34604555 39.01212427 H 26.94773289 24.90472209 38.19880896 C 28.31220965 23.80133934 35.37395142 H 27.55573767 24.54160573 35.07116855 C 26.02245968 24.38361064 39.77815893 C 25.42208373 24.75358821 40.98862127 H 25.42122919 25.80642919 41.26677046 C 24.84133270 23.79971658 41.81472154 H 24.37662593 24.09469732 42.75379860 N 29.97246237 23.43799687 32.19008891 O 30.59321152 21.50795445 30.52938499 H 30.21749958 21.94927791 31.34270030 C 28.85302281 23.05266066 34.16755783 H 29.60949478 22.31239427 34.47034070 C 31.14277279 22.47038935 29.76335032 C 31.74314874 22.10041179 28.55288798 H 31.74400328 21.04757081 28.27473880 C 32.32389976 23.05428342 27.72678772 H 32.78860654 22.75930268 26.78771065 Cl 33.04170279 25.59581567 27.06339760 O 29.44761358 24.05013900 33.32657192 C 30.52700327 24.28368181 31.38343663 H 30.54394903 25.35146562 31.63360282 C 31.13095007 23.84038605 30.14562464 C 32.31191426 24.40264609 28.10328714 C 31.72420984 24.79406945 29.29607369 H 31.71892002 25.84523743 29.58247641 H 29.12191858 24.31742565 35.91243632 NAME = C15H21NO2(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H21NO2/c1-12-4-3-5-13(2)10-15(17-8-9-18-15)7-6-14(12,13)11-16/h4H,3,5-10H2,1-2H3/t13-,14+/m0/s1 # SMILES : N#C[C@]12CCC3(C[C@]2(C)CCC=C1C)OCCO3 # Smarts: Unknown # Reference code: YMEDXO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.57717800 26.60936914 29.59241659 C 10.66749042 27.13584636 29.55078678 C 13.02293228 27.78243662 28.05766196 C 14.89608413 27.98383892 30.20986879 C 17.27353669 24.07112160 26.69874022 C 16.41448621 23.06436453 27.44537078 C 15.64721756 26.33214152 28.51016868 C 15.41019068 25.14091897 27.57873449 C 14.00979698 25.18238146 26.96909650 C 12.93544257 25.34159665 28.04125876 C 13.13833531 26.60834988 28.93675176 H 12.92732389 24.46836753 28.70661259 H 11.94372198 25.39221025 27.57356371 H 10.28798412 26.57005532 28.68626203 H 10.69801695 28.19098556 29.24181308 H 9.93845543 27.03606522 30.36352713 H 17.61217108 23.72855457 25.71300830 H 15.77398118 22.48703124 26.75453132 H 16.97766862 22.37172687 28.08246574 H 16.62642492 26.20373244 28.99426340 H 15.72653071 27.21464226 27.85818599 H 13.84364177 24.26046138 26.39442582 H 13.97312553 26.01768425 26.25461335 O 16.37159173 25.16238479 26.50510116 O 15.63444320 23.90920695 28.29451995 C 12.24646891 26.24252501 31.24904288 C 13.56180243 25.77505612 31.79000780 C 14.60120109 25.52943832 30.69510911 H 11.40855543 26.27003262 31.95130680 H 15.86746521 27.94314198 30.72230583 H 14.14025431 28.29556554 30.94127657 H 13.41328779 24.85305087 32.37424760 H 13.92792349 26.51655295 32.52276973 H 14.44468918 24.53908503 30.25116496 H 15.61215546 25.50236089 31.12792807 H 14.95527004 28.76276028 29.43951046 N 12.93759157 28.69175485 27.33728454 H 18.14783378 24.37970776 27.29922502 NAME = C20H22N4O:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H22N4O/c1-15-19(21-14-16-10-12-17(13-11-16)22(2)3)20(25)24(23(15)4)18-8-6-5-7-9-18/h5-14H,1-4H3/b21-14+ # SMILES : CN(c1ccc(cc1)/C=N/c1c(C)n(n(c1=O)c1ccccc1)C)C # Smarts: Unknown # Reference code: TAYLUB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.14315428 52.12044129 52.61476292 H 58.10884802 52.32707373 52.91139156 H 59.53189373 51.32758509 53.27231187 H 59.15351709 51.73833232 51.58439879 N 52.72393725 56.80598458 56.56006854 N 58.24376344 54.73320843 53.85552239 C 53.99082380 56.55209437 56.07328094 C 54.29081067 55.34012446 55.39610567 H 53.52409377 54.57842086 55.27349098 C 55.55249620 55.10139580 54.88242974 H 55.76221603 54.16649733 54.36333819 C 56.59289552 56.04104530 55.01642154 C 56.30009946 57.23400870 55.70033523 H 57.08881721 57.97794302 55.82737816 C 55.04071955 57.49060844 56.22181395 H 54.87285756 58.42671885 56.74879284 C 51.71734835 55.76138147 56.54773653 H 51.54356472 55.38744430 55.52821367 H 50.77181532 56.17461143 56.91279592 H 51.98613683 54.90074596 57.18711980 C 52.48706014 57.97513128 57.38521115 H 52.76883135 58.89775653 56.85702158 H 51.41871384 58.03894255 57.61455586 C 57.92738522 55.81950899 54.49155423 H 58.66088472 56.62191993 54.65643778 C 59.51386058 54.54822617 53.36054294 H 53.04317035 57.94413210 58.34002657 N 61.19959865 53.50701869 52.23963761 C 62.15107107 52.40456891 52.40519074 H 61.72351804 51.50557588 51.95013887 H 62.37063069 52.21427136 53.46852090 H 63.08110151 52.64866700 51.88163225 O 60.74229868 56.65595586 53.67798863 N 61.68268306 54.75964084 52.66196739 C 60.64224281 55.48686575 53.31483834 C 62.74129497 55.36094157 51.94372334 C 62.99264447 55.02182591 50.60632661 H 62.34806735 54.30130127 50.10494017 C 64.04767513 55.62649623 49.92515095 H 64.23894900 55.35507524 48.88685830 C 64.84122731 56.58519463 50.55716950 H 65.66085452 57.06055688 50.01929853 C 64.57388000 56.93203555 51.88330945 H 65.18502474 57.68223009 52.38491414 C 63.53775230 56.31987209 52.58514922 H 63.32902984 56.58352122 53.61859453 NAME = C13H18O3(3):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H18O3/c1-8-12(14)9(2)16-13(8)10-4-6-11(15-3)7-5-10/h4-9,12-14H,1-3H3/t8-,9-,12+,13-/m0/s1 # SMILES : COc1ccc(cc1)[C@H]1O[C@H]([C@@H]([C@@H]1C)O)C # Smarts: Unknown # Reference code: YOHBED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 61.57420566 48.65765448 61.35074372 H 60.44194904 47.63240221 56.80165482 H 60.15242869 47.83533809 58.55223444 C 60.94123156 50.36916929 57.63483347 H 59.89417857 50.16449500 57.35177930 C 61.03215633 50.97476080 59.04888639 H 60.29154806 50.44608280 59.67283023 O 61.56980847 51.16696557 56.62132749 H 61.05945344 51.98588607 56.52424222 C 60.79694291 52.47486781 59.15852286 H 60.87715251 52.80198215 60.20364291 H 59.79388676 52.75308214 58.80377074 H 61.53819816 53.04351987 58.57935675 O 62.49638781 49.14758389 58.99674238 C 61.75703816 49.06504791 57.75889570 H 62.47175602 49.04462195 56.91806743 C 60.92768992 47.79128439 57.77421854 H 61.57006022 46.92664867 57.98323850 C 62.42389235 50.48554943 59.50244151 H 63.19707904 51.11699109 59.02023250 C 62.63967723 50.49629897 60.99064126 C 63.33683389 51.54065962 61.59793036 H 63.78076169 52.32098743 60.97694366 C 63.48738778 51.61290364 62.98627097 H 64.03975071 52.44309466 63.42105818 C 62.93784208 50.60747682 63.78963641 C 62.24614153 49.54330833 63.19028016 C 62.09893436 49.49431809 61.81163667 O 63.02547766 50.56406936 65.15460250 C 63.72465136 51.61785492 65.80642159 H 64.78064874 51.65842256 65.49393770 H 63.67371563 51.39266916 66.87635738 H 63.25248349 52.59574545 65.61832086 NAME = C15H21NO2(3):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H21NO2/c1-11-8-9-12(2)16(15(11)18)14(10-17)13-6-4-3-5-7-13/h3-7,11-12,14,17H,8-10H2,1-2H3/t11-,12-,14-/m0/s1 # SMILES : OC[C@H](N1[C@@H](C)CC[C@@H](C1=O)C)c1ccccc1 # Smarts: Unknown # Reference code: YOKMIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.80091348 30.33977321 20.87479946 C 12.53490147 29.67263762 19.17315591 C 11.60599184 30.06048417 18.01589926 C 10.15729024 30.34119081 18.42657804 C 8.44911381 30.90515470 20.04383251 C 7.55110950 29.66131934 20.19125614 C 10.58852045 28.99568820 21.58792994 C 12.12499392 31.27733400 17.22704650 C 8.36605582 31.93614372 21.15336436 C 8.91973285 33.20535588 20.92268320 C 8.90000543 34.18780336 21.90940199 C 8.31364094 33.92075256 23.14955551 C 7.74726319 32.66894926 23.38533861 C 7.77319539 31.68417539 22.39449153 O 9.29060196 30.43875899 17.55051513 O 6.16487880 29.97778953 20.09448560 H 10.58192858 31.13650816 21.60018989 H 12.39671726 31.59753909 20.15671587 H 12.39944465 28.61024414 19.42559666 H 11.52941014 29.22101374 17.30898401 H 8.11658580 31.38742786 19.11032927 H 7.67473959 29.17435176 21.16702395 H 7.85540585 28.93610826 19.41943820 H 9.60328358 28.95132042 22.06659466 H 10.66419536 28.14796762 20.89460220 H 13.10173834 31.04975998 16.77923727 H 11.42577594 31.54044509 16.42529814 H 12.24684138 32.15676873 17.87526461 H 9.37821296 33.41557587 19.95451851 H 7.30984905 30.71917955 22.59407722 H 6.00192447 30.30960242 19.19733074 H 8.29207970 34.68811631 23.92320196 H 7.27680327 32.45440490 24.34500240 H 9.33614744 35.16677144 21.70965415 C 12.24073340 30.53443312 20.39582910 H 12.92202097 30.29576054 21.22432639 H 13.58387073 29.78109787 18.86020079 H 11.34121955 28.86669544 22.37771898 NAME = C12H16O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H16O4/c1-11(2)7-4-12(7)8(14)3-6(5-13)9(15)10(12)16-11/h3,7,9-10,13,15H,4-5H2,1-2H3/t7-,9-,10-,12-/m1/s1 # SMILES : OCC1=CC(=O)[C@@]23[C@@H]([C@@H]1O)OC([C@H]3C2)(C)C # Smarts: Unknown # Reference code: YOQVIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.98606229 20.73958508 13.06880251 C 19.65622069 17.41192649 10.98168930 H 18.68228637 17.92109908 10.85216370 H 20.28459974 17.73749384 10.13550881 C 20.27487810 17.90859872 12.26190686 C 20.80704909 17.07709842 13.18517403 H 20.83190587 16.00270629 12.99600509 C 21.32144063 17.50531954 14.51066910 C 21.15006488 18.96363577 14.73680768 C 21.26311580 19.80178678 13.48640832 H 22.26254906 19.62107888 13.03975114 C 20.24540563 19.42255858 12.42214163 H 20.54057955 19.88194698 11.45700417 C 20.12923780 19.39504897 15.78532054 H 19.34019093 20.08551038 15.49489784 H 19.83037142 18.60239074 16.46901211 C 21.54453806 19.86837600 15.87579510 H 22.19064657 19.52445201 16.68181131 C 21.81578006 21.23830518 15.23115190 C 21.17738325 22.41204566 15.96174715 H 21.62898800 22.53440866 16.95475665 H 20.09938878 22.25706971 16.08978969 C 23.32016570 21.45340399 15.03660032 H 23.78367636 20.61276333 14.50440777 H 23.82228298 21.54541409 16.00925730 O 19.53488828 16.00487102 10.85559158 H 18.87552603 15.69922809 11.49838668 O 21.74695011 16.70663999 15.33934069 O 21.15108149 21.15432996 13.91804524 H 21.33073864 23.34147639 15.39807931 H 23.50145337 22.37259188 14.46530956 NAME = C19H16N4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H16N4/c1-2-7-14(8-3-1)17-16-11-10-13-6-4-5-9-15(13)18(16)23-19(22-17)20-12-21-23/h1-9,12,17H,10-11H2,(H,20,21,22)/t17-/m0/s1 # SMILES : c1ccc(cc1)[C@@H]1Nc2ncnn2C2=C1CCc1c2cccc1 # Smarts: Unknown # Reference code: YORTEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 50.15803633 50.41852850 52.80824443 N 48.18999124 50.32323029 51.50243599 C 49.53544583 50.54539360 51.60082921 C 47.59203311 49.34111884 52.42988667 C 48.25083594 49.44048983 53.78588828 C 49.49267015 49.95994095 53.96380795 C 48.77902625 47.14830472 51.87788600 C 48.78508745 45.87008180 51.32240773 C 47.61814018 45.33832928 50.76715484 C 46.44407752 46.09189211 50.76924179 C 46.44223243 47.37477615 51.32002555 C 47.60665833 47.91616564 51.87509123 C 47.47642865 48.92768886 54.96657959 C 48.42276228 48.36202208 56.02374514 C 49.51948320 49.34300373 56.35042358 C 50.07720488 50.11597580 55.30434444 C 51.03744775 50.39288509 57.92887127 C 50.00876703 49.49144897 57.64687794 H 46.53385713 49.62904460 52.55059520 H 47.86316213 50.27104023 50.54175792 H 49.69031201 47.54946584 52.32269905 H 49.70362413 45.28326138 51.32668248 H 47.62452893 44.33683444 50.33738123 H 45.52821704 45.68069590 50.34456089 H 45.52285631 47.96444733 51.32303448 H 46.77218673 48.15054435 54.63499445 H 46.86150283 49.74275841 55.39345976 H 47.87545992 48.08558893 56.93491800 H 48.87490216 47.43453499 55.62870022 H 49.57495475 48.89180090 58.44896315 N 50.38941870 50.92755964 50.66207485 C 51.56027494 51.01212837 51.36772380 C 51.10791740 51.02340924 55.59593206 H 51.54581753 51.60918462 54.79241194 H 51.40723898 50.49672160 58.94892641 C 51.58211222 51.15915557 56.89966004 H 52.50008956 51.30381865 50.90942283 H 52.38251087 51.86874504 57.10810784 NAME = C16H17N3O2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H17N3O2/c1-12(2)21-18-14(16-8-5-9-20-16)10-19-11-17-13-6-3-4-7-15(13)19/h3-9,11-12H,10H2,1-2H3/b18-14- # SMILES : CC(O/N=C(\c1ccco1)/Cn1cnc2c1cccc2)C # Smarts: Unknown # Reference code: YOVHIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.45914097 32.44308491 34.15928818 N 16.90175210 34.83366283 37.91813777 N 17.10339247 33.38892264 34.93679999 C 16.17233998 35.51364209 38.87063447 C 17.50728537 33.77536128 38.57975382 C 16.99295725 35.14967419 36.49974708 H 18.04758731 35.17543405 36.19581555 C 16.28741127 34.14142388 35.61467827 C 14.84615640 34.08233435 35.61236722 C 13.89410412 33.25565490 35.05048133 H 14.10113974 32.39496922 34.43046434 C 12.62505766 33.75539071 35.45319356 H 11.65056615 33.35319616 35.20141219 C 12.87145636 34.85234984 36.23025070 H 12.23524808 35.55248407 36.75763369 C 17.44272477 31.68051792 33.40019023 H 18.24353038 31.40777406 34.10583140 C 18.01125320 32.52319489 32.26771142 H 17.21845588 32.81347548 31.56440227 H 18.47944018 33.43202139 32.66468796 H 18.77354260 31.95657794 31.71582959 C 16.70631858 30.43752753 32.92998486 H 16.31020589 29.87013071 33.78125132 H 17.38809628 29.78689143 32.36763961 H 15.87090663 30.70600923 32.26851683 N 16.25533541 35.00341140 40.07659321 C 17.08970156 33.90323095 39.93048814 H 15.59079299 36.39045965 38.59792492 H 16.57009692 36.15269094 36.36034179 C 18.79354363 31.85614228 39.12109747 H 19.45993213 31.04359238 38.83204450 C 18.36159148 32.75731305 38.14976530 H 18.66645300 32.66218644 37.10881188 C 17.53739694 32.98457063 40.88698026 H 17.22319221 33.07618790 41.92603596 C 18.38825384 31.96683902 40.46595636 H 18.75146080 31.23703329 41.18934005 NAME = C15H13ClN2O5:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H13ClN2O5/c1-15(7-10(16)17-23-15)11(14(21)22-2)18-12(19)8-5-3-4-6-9(8)13(18)20/h3-6,11H,7H2,1-2H3/t11-,15-/m1/s1 # SMILES : COC(=O)[C@H]([C@]1(C)ON=C(C1)Cl)N1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: YOZKED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 15.46104864 18.80051166 22.94219057 C 15.10254538 17.46570704 22.63066986 O 13.96631256 17.07722802 22.45360516 C 16.38843837 16.72403877 22.53340413 C 16.62873978 15.37985493 22.28723825 H 15.80519259 14.68185724 22.14248836 C 17.96478540 14.96331343 22.23544001 H 18.19448013 13.91472299 22.04811975 C 19.01390398 15.87274912 22.41976187 H 20.04279356 15.51689798 22.37265588 C 18.76162872 17.22866279 22.66285746 H 19.57020538 17.94464878 22.80490703 C 17.43494484 17.63162358 22.71788679 C 16.85608259 18.98422448 22.95070097 O 13.89965448 18.90491021 25.23253913 N 12.56354617 18.78036042 25.60652678 O 15.21793219 20.65292467 20.98238905 C 15.54293569 21.72031650 20.06558038 H 15.87672242 21.22336171 19.15129620 H 16.34381207 22.34251304 20.48265256 H 14.66154076 22.34275955 19.87075401 C 14.46007924 19.83697275 23.07492027 H 13.54546013 19.36804468 22.66791384 O 17.42683403 20.04931260 23.10184875 C 14.13648574 20.21169072 24.55183543 C 11.94794799 19.86093783 25.29802380 C 12.77414104 20.92862572 24.64698752 H 12.36325108 21.22530087 23.67362598 H 12.81930044 21.83807938 25.26151416 C 14.75528512 21.05230550 22.18403918 O 14.53577430 22.20485734 22.49029087 C 15.25422316 20.90036695 25.31668169 H 15.53241451 21.84393601 24.83397526 H 16.14400588 20.26489607 25.37396314 H 14.91294405 21.10513452 26.33919259 NAME = C11H18Br2O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H18Br2O2/c1-9(2)5-7(12)11(14-9)8(13)6-10(3,4)15-11/h7-8H,5-6H2,1-4H3/t7-,8-,11+/m1/s1 # SMILES : Br[C@@H]1CC(O[C@@]21OC(C[C@H]2Br)(C)C)(C)C # Smarts: Unknown # Reference code: YUKVUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.09127123 22.11070459 18.73858848 C 19.98757222 22.45568646 17.82865912 C 18.69875833 22.08064650 18.55711212 C 20.23391199 21.59073033 16.56371670 C 21.21117355 20.53880555 17.06618348 H 18.65672249 21.00121422 18.75254420 H 18.64862231 22.59973522 19.52294589 H 17.81873964 22.36575074 17.96462413 H 20.70223655 22.18525951 15.76925247 H 19.30900127 21.15445095 16.17047702 H 20.70525059 19.72897325 17.60346814 C 20.05734726 23.95192006 17.53281199 H 19.25162635 24.24951799 16.84686381 H 21.02044258 24.20493158 17.07304548 H 19.94939613 24.53084835 18.45969394 Br 22.22447545 19.62811962 15.65800648 C 22.05944551 21.32496949 18.07167722 O 23.02761979 22.11070459 17.40476596 C 24.13131880 22.45568646 18.31469532 C 25.42013270 22.08064650 17.58624232 C 23.88497904 21.59073033 19.57963774 C 22.90771748 20.53880555 19.07717096 H 25.46216854 21.00121422 17.39081024 H 25.47026871 22.59973522 16.62040855 H 26.30015138 22.36575074 18.17873031 H 23.41665447 22.18525951 20.37410197 H 24.80988975 21.15445095 19.97287741 H 23.41364044 19.72897325 18.53988630 C 24.06154377 23.95192006 18.61054245 H 24.86726468 24.24951799 19.29649062 H 23.09844845 24.20493158 19.07030896 H 24.16949490 24.53084835 17.68366050 NAME = C10H6N2S2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H6N2S2/c1-3-11-5-9-7(1)13-8-2-4-12-6-10(8)14-9/h1-6H # SMILES : c1ncc2c(c1)Sc1c(S2)cncc1 # Smarts: Unknown # Reference code: TETYOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.89835864 39.17709975 24.16848343 N 27.37879211 39.42579219 26.15671308 C 33.71265944 39.40744281 29.91375476 N 32.83455544 39.35387421 30.92549080 H 34.73166370 39.08748577 30.14135333 H 30.28063850 39.86744321 24.46554830 S 31.67004097 40.89052393 26.77511761 C 27.80751896 39.78280059 27.37091946 C 29.10287557 40.25179202 27.63334768 C 30.02075558 40.29123287 26.57372287 C 29.59251299 39.87390690 25.31033780 S 29.50500305 40.83579158 29.25126107 C 31.57937719 39.73294123 30.66779218 C 31.15326167 40.22480557 29.42551370 C 32.08119496 40.26429004 28.37467331 C 33.38417476 39.82436714 28.62454325 H 27.08573264 39.71369319 28.18865230 H 30.86444444 39.66343255 31.49146831 H 34.12930009 39.81727201 27.82958475 NAME = C9H19NO:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C9H19NO/c1-8(2,3)7(10-11)9(4,5)6/h11H,1-6H3 # SMILES : ON=C(C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: YUPGOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.60210574 16.03717558 20.42099363 O 19.32600714 15.88292286 21.04762673 C 21.04818647 15.96463933 23.23408203 C 20.67220090 14.46615379 23.10735359 C 22.03415054 16.38455279 22.11511508 C 21.81625068 16.07270859 24.56895984 H 18.55713659 16.45325515 25.52219903 H 20.25397645 14.21260939 22.13126348 H 21.57248777 13.85610896 23.26951719 H 19.93964250 14.18972029 23.87836700 H 21.58768595 16.30160284 21.11984887 H 22.92475022 15.74044492 22.14982027 H 22.73882766 15.48391825 24.46742395 H 21.25607638 15.64649367 25.40852314 N 18.97790124 16.79528451 22.07671944 C 19.31876810 17.93567710 24.09324342 C 19.77117518 16.83846869 23.09240821 C 17.95560546 18.53132768 23.67993928 C 19.14060994 17.38425049 25.52740712 C 20.33831002 19.09928064 24.07599227 H 17.68293777 19.31068737 24.40587295 H 17.98621377 18.97996124 22.68150288 H 18.58645911 18.11853633 26.12830832 H 20.08664563 17.19363114 26.04077057 H 20.00304970 19.89364461 24.75821802 H 21.34481834 18.80134315 24.38912584 H 20.41123266 19.52844833 23.06765974 H 22.36496778 17.42197660 22.26130785 H 22.11774730 17.09261968 24.83035632 NAME = C14H17N3O:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H17N3O/c1-10-11(2)16-18-14(10)15-9-12-5-7-13(8-6-12)17(3)4/h5-9H,1-4H3/b15-9+ # SMILES : CN(c1ccc(cc1)/C=N/c1onc(c1C)C)C # Smarts: Unknown # Reference code: YUPZUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.98507706 15.94776509 29.89226026 H 22.30637670 16.40394255 28.31224706 H 22.63049759 17.64978054 29.54803010 H 23.22295581 20.36336393 25.91925589 H 22.66203202 18.67023815 27.58568459 C 25.35817247 15.87608949 29.01782535 H 25.65049845 15.21755208 28.18166539 H 24.94435441 15.25000253 29.81380903 H 26.26780863 16.35640150 29.40917968 C 28.70687196 24.03979055 20.82615842 H 29.11395883 23.36474975 20.05988152 H 28.14170276 24.83561066 20.32854667 O 26.01463478 22.77179488 22.86118977 N 26.75947940 20.94329335 24.20207399 N 26.55732587 23.64915042 21.90792338 N 24.36499024 16.85961449 28.62585556 C 24.66146901 17.80566188 27.67288742 C 25.96744819 17.90967531 27.12000719 H 26.75035625 17.22457710 27.43687250 C 26.26806919 18.87217164 26.17638388 H 27.27450816 18.93839830 25.76435734 C 25.29436993 19.78429304 25.71960295 C 23.99892383 19.67483104 26.25906794 C 23.67971472 18.71566794 27.20595183 C 25.58174802 20.79921919 24.73319539 H 24.74079293 21.45263265 24.45186262 C 26.99666249 21.90947072 23.27644628 C 28.17229849 22.20299267 22.61535921 C 29.49036839 21.52420356 22.75497739 H 29.42293207 20.71244507 23.48860150 H 30.27236708 22.22331328 23.08768979 H 29.82835484 21.09587652 21.79932382 C 27.82657022 23.29982040 21.77608851 H 29.56157920 24.48984270 21.35102173 NAME = C14H11ClO:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H11ClO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H,10H2 # SMILES : ClCc1ccc(cc1)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: MIGXAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.72189141 20.45134832 25.50177333 H 27.12239563 20.15370452 26.47045984 C 25.67535341 22.10684243 24.07757520 H 25.25603143 23.10563362 23.96116337 C 25.74195604 21.22536279 23.00323667 H 25.35395619 21.52439630 22.02959202 C 26.31233317 19.95966362 23.17061208 H 26.37233913 19.27239138 22.32664225 C 26.15172952 21.72381781 25.34109337 C 26.81100166 19.57882275 24.41742517 H 27.27234400 18.59976272 24.54581773 C 25.42416774 21.16585873 32.00239816 H 25.29178128 20.08656683 32.12740826 H 26.25729051 21.50643844 32.62526397 Cl 23.93308366 21.92883265 32.71747092 C 25.94736672 22.26458505 27.86701195 C 25.60371613 21.54797791 30.56747996 C 26.33769698 22.69226815 30.22073208 C 25.21255015 21.11989732 28.21147878 H 24.75683881 20.51068812 27.43172103 C 25.03534746 20.77384275 29.54832955 H 24.44418398 19.89431439 29.80702226 O 26.18858731 23.92907594 26.20348015 C 26.49603392 23.05400294 28.88922498 H 27.04669197 23.95278004 28.61404778 H 26.77910141 23.30576980 31.00742450 NAME = C19H16F2PS:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H16F2PS/c20-22(21,23)19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,22H # SMILES : FP(C(c1ccccc1)(c1ccccc1)c1ccccc1)([S])F # Smarts: Unknown # Reference code: YURJIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 22.85338618 44.82566844 35.40147243 C 26.10604709 44.48064173 34.31700024 C 27.35737219 44.60273746 33.70407839 H 27.84250812 45.57486947 33.64979694 C 27.99859443 43.48801526 33.15918451 H 28.97384695 43.60963024 32.68799765 C 27.39754529 42.23249270 33.21279689 H 27.89480494 41.36427227 32.78090506 C 26.15023400 42.09744087 33.82549551 H 25.66598746 41.12258865 33.87681308 C 25.51483025 43.20762452 34.37434724 H 24.54970093 43.07111466 34.86174835 C 25.37903637 45.58322957 36.50043152 C 25.39510840 45.44026298 39.31996955 H 25.39779440 45.38298994 40.40821320 C 26.10837070 44.51488634 38.56231607 H 26.68184750 43.72851665 39.05301271 C 26.09922339 44.58462404 37.16734165 H 26.67050217 43.85506118 36.59842822 P 23.62270451 45.68834016 34.31105683 F 23.07911749 47.11669546 34.74496302 C 25.41304459 45.69584931 34.96080553 C 26.07453966 47.01856926 34.51692438 C 25.93083926 47.50122821 33.20684079 H 25.31397272 46.95696896 32.49249830 C 26.57695861 48.66594640 32.79791602 H 26.43933601 49.02292761 31.77740840 C 27.39772948 49.36583670 33.68310807 H 27.90473647 50.27576347 33.36268506 C 27.56516422 48.88451091 34.98023039 H 28.21095739 49.41182043 35.68234576 C 26.90810749 47.72462894 35.39435916 H 27.05599203 47.36578818 36.41040446 C 24.67802586 46.52172956 37.27754034 H 24.13154322 47.33091020 36.79760138 C 24.68085364 46.44698773 38.66752004 H 24.12290617 47.18514820 39.24341151 NAME = C14H18O3(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18O3/c1-15-14-8-2-3-9(14)5-11-7-17-12-13(11,14)10(4-8)6-16-12/h2-3,8-12H,4-7H2,1H3/t8-,9+,10-,11-,12-,13-,14-/m0/s1 # SMILES : CO[C@]12[C@@H]3C=C[C@H]1C[C@@H]1[C@@]42[C@H](OC[C@@H]4C3)OC1 # Smarts: Unknown # Reference code: YUVWOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.73593656 26.18472709 20.81470796 C 7.35198554 28.13615379 21.49281403 H 8.81762269 28.18487016 18.18166448 H 6.40978168 28.50361129 21.90163181 O 10.26164076 28.65784011 19.63309830 C 9.67632240 28.02569635 20.76618426 C 8.93402869 26.68249221 20.47851008 H 8.97305994 26.42487692 19.40911451 C 8.61933475 28.93038775 21.54693114 H 8.51863553 29.90328001 21.03939327 C 9.68821519 25.61976089 21.30066103 H 10.43891317 25.13465276 20.65990707 H 12.70808890 28.00864850 20.65817191 C 9.36164907 29.04567101 18.60513993 H 9.97335237 29.49958628 17.81769376 H 8.62184656 29.78699754 18.95128636 O 12.65448820 26.28283633 21.71904362 O 12.89352615 28.41893995 22.68194651 C 9.20209460 29.18911163 22.97529067 H 8.93177046 30.18118741 23.35901927 H 8.82901921 28.44035896 23.68886347 C 10.68378194 29.02272376 22.68848116 H 10.95374020 29.84104584 21.99436159 C 10.77266848 27.76115767 21.82501033 C 10.42361660 26.36258221 22.43599737 H 9.80417727 26.43055448 23.34069992 H 9.02566958 24.83183635 21.68412008 C 11.78800388 25.72926743 22.72287109 H 12.16429929 25.97147113 23.73086947 H 11.79556201 24.63840072 22.60076754 C 12.29911765 27.64228491 21.60537232 C 11.87811131 28.88678663 23.60298250 H 12.23895731 29.83171823 24.02950462 H 11.71920729 28.16678800 24.42702763 NAME = C5H6N2O2S:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H6N2O2S/c1-4(7(8)9)5(2)10-3-6/h1-2H3/b5-4- # SMILES : N#CS/C(=C(\N(=O)=O)/C)/C # Smarts: Unknown # Reference code: FORHEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.02403650 26.78825745 28.67059194 C 28.89611547 26.30816105 28.01373489 N 29.97454058 26.69283694 27.77759964 N 24.51040543 25.45825316 28.90061701 O 25.32604125 24.50553116 28.84900041 O 23.30878999 25.31493777 29.13507849 S 27.41076673 25.51364035 28.36585882 C 26.98392891 28.27579387 28.16240665 C 23.98046954 27.85518026 28.75117326 H 27.45908767 28.30385466 27.17239419 H 26.25018479 29.08303634 28.21547324 H 27.77524635 28.47814808 28.89692783 H 24.39553813 28.84856241 28.56921466 H 23.18497654 27.66924741 28.01741559 H 23.50364120 27.85157419 29.74037796 NAME = C18H15NO2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H15NO2/c20-13-10-16(12-6-2-1-3-7-12)19-17(11-13)14-8-4-5-9-15(14)18(19)21/h1-9,16-17H,10-11H2/t16-,17-/m0/s1 # SMILES : O=C1C[C@@H](c2ccccc2)N2[C@@H](C1)c1ccccc1C2=O # Smarts: Unknown # Reference code: YUYVUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.24260463 20.95256325 20.14314954 H 24.26596306 21.30812627 20.76801463 H 22.27841511 19.89969145 20.42287421 H 20.20603352 20.86285741 19.43422477 H 20.15106608 23.27174179 18.79386960 O 23.94848991 26.93654282 20.01656679 O 26.44381975 21.83470220 22.30105975 N 24.20346098 25.00329515 21.28296751 C 23.96891857 26.35492652 21.09566514 C 23.75769718 26.89835611 22.46563946 C 23.48298826 28.20452312 22.86100910 C 23.32894780 28.45588389 24.22528075 C 23.44782747 27.41899735 25.16064514 C 23.72273674 26.10848958 24.75583290 C 23.87671120 25.86222226 23.39597400 C 24.18594205 24.57611562 22.67220697 C 25.53981461 23.93150236 23.04425684 C 25.98897722 22.92308549 21.99507140 C 25.86590573 23.38178320 20.54901956 C 24.51623224 24.06051332 20.22039273 C 23.34529834 23.11006371 19.98891509 C 23.36962317 21.75627760 20.34073097 C 21.08254926 21.49144844 19.59045908 C 21.05170196 22.84244067 19.23290537 C 22.17295806 23.64365520 19.43205487 H 23.39303029 28.99572020 22.11703209 H 23.32231721 27.63753978 26.22105570 H 23.81132752 25.30870292 25.49192850 H 23.38275411 23.83263187 22.82875471 H 25.50115157 23.43657411 24.02167857 H 26.29820816 24.73065981 23.09039632 H 26.65438718 24.13558011 20.39004921 H 26.07501777 22.53606051 19.88455247 H 24.63622498 24.68046085 19.31962454 H 22.14627491 24.69892784 19.15500365 NAME = C18H18N2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H18N2/c1-13(15-8-4-3-5-9-15)18-12-16-10-6-7-11-17(16)14(2)19-20-18/h3-14H,1-2H3/t13-,14-/m0/s1 # SMILES : C[C@H]([C]1N=N[C@H](c2c([CH]1)cccc2)C)c1ccccc1 # Smarts: Unknown # Reference code: ZAMPEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.40417162 39.56823162 22.68166607 C 36.50370999 39.16889316 23.44306066 H 33.33500287 40.18159448 22.73475121 H 35.48401205 39.64119934 21.59715718 H 37.44819920 38.92662234 22.95551301 C 34.33784501 42.35252113 29.62760382 H 33.63571106 41.93101477 28.88235262 C 33.60448127 42.74638904 30.89766795 H 33.04406478 41.88542905 31.28296463 N 35.31932200 41.26198518 29.96668293 N 35.63039289 40.47560174 29.04904546 C 35.31610116 40.62493913 27.69364424 C 35.12345475 39.28462955 26.99690727 H 35.96511838 38.65512766 27.32759844 C 33.83346785 38.62098273 27.51811695 H 33.89247764 38.48806378 28.60610940 H 32.94754469 39.23389771 27.30446939 H 33.69063728 37.63584626 27.05601787 C 35.47962304 41.82050230 27.04157808 H 35.60050533 41.77576174 25.95698341 C 35.65315500 43.11400589 27.64977610 C 35.19307536 39.37283537 25.48574171 C 34.09631565 39.77106698 24.70820522 C 36.39533935 39.07463161 24.83072801 H 33.14946454 40.01453943 25.19008793 H 37.25895446 38.76518526 25.42210243 H 34.30419505 43.06050576 31.68266687 H 32.89346657 43.56113856 30.70825011 C 36.33380558 44.12726044 26.93720679 H 36.69197253 43.90761187 25.93047794 C 36.57796467 45.36380197 27.51107664 H 37.11452090 46.12964010 26.95142328 C 36.14160395 45.62360282 28.81837993 H 36.33342435 46.59469561 29.27461005 C 35.44087108 44.65438617 29.52656824 H 35.08202866 44.87843827 30.53000755 C 35.15528879 43.40909476 28.94916289 NAME = C18H16BrNO4S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H16BrNO4S/c1-2-24-18(21)17-14-10-6-7-11-15(14)20(16(17)12-19)25(22,23)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3 # SMILES : CCOC(=O)c1c2ccccc2n(c1CBr)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: TIHDEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.26293166 38.33789888 51.13790608 C 44.98450699 40.33452880 50.75377013 H 44.01115423 40.80140732 50.89927498 H 46.48694172 37.27284667 50.81102364 H 46.33837852 44.45427456 45.11679443 C 47.82483734 41.92334363 44.61992304 C 48.47649246 40.49997767 42.82356002 H 47.41457212 40.31699832 42.60874717 H 48.80382244 41.33812383 42.19201361 C 49.32351036 39.26154501 42.62433261 H 49.24020135 38.91792274 41.58486110 H 50.38236505 39.46567841 42.83058740 H 48.99110176 38.44953025 43.28381748 O 47.10571496 42.54944657 43.85927166 O 48.60447375 40.88638099 44.21566869 C 47.32598822 40.50828535 50.24783004 C 47.48528230 39.12795894 50.37632510 H 48.46253875 38.67838023 50.21827787 C 46.37500482 38.35116303 50.70540515 C 46.08557244 41.12642715 50.43968454 H 45.98036426 42.20542650 50.34518180 C 47.62225242 43.28850517 48.06949764 C 47.19129017 44.28503979 48.95300704 H 47.44884959 44.26291992 50.00666365 C 46.43634924 45.32810517 48.42615936 H 46.08967956 46.11425920 49.09642964 C 46.12537832 45.39538292 47.05739403 H 45.53455759 46.23033457 46.68173937 C 46.56687890 44.41658369 46.17878555 C 47.32266315 43.34651741 46.68690438 C 47.93458841 42.20343846 46.06297406 C 48.57207032 41.46207351 47.05063131 C 49.33362272 40.20989207 46.89458270 H 49.80677419 40.16910383 45.91595967 H 50.03716007 40.02283167 47.70195493 N 48.39529008 42.12411502 48.28388587 O 49.90334576 40.63788960 49.73222837 O 48.78698701 42.64689516 50.73063829 S 48.75111984 41.49682183 49.86278634 Br 48.13658827 38.59909089 46.88734774 NAME = C17H12F3NO4S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H12F3NO4S/c18-13-7-15(20)14(19)5-11(13)9-21-8-10(6-17(22)23)12-3-1-2-4-16(12)26(21,24)25/h1-5,7-8H,6,9H2,(H,22,23) # SMILES : OC(=O)CC1=CN(Cc2cc(F)c(cc2F)F)S(=O)(=O)c2c1cccc2 # Smarts: Unknown # Reference code: ZAPMUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 48.48255279 41.73894199 50.99066391 C 45.59338426 41.43390992 51.28693561 H 46.11721250 41.80435132 50.39810395 H 44.73346146 40.84510361 50.94696212 H 46.75806482 43.91835188 51.54175804 S 48.13191650 40.93705085 52.14807699 F 43.29705055 41.36454403 52.97602381 F 43.93776874 45.77795887 54.52255389 F 46.14566379 46.01931442 52.95492695 O 45.78129654 34.93405462 53.80999978 H 45.45450789 34.22748920 53.21903230 O 48.32606898 41.49086868 53.47140000 N 46.50457845 40.49401345 51.96041696 C 48.85020587 39.33672591 52.08413515 C 48.89646229 37.05232896 52.82017281 H 48.43784245 36.19269545 53.30716813 C 48.17626546 38.26171135 52.71531014 C 46.79308945 38.38927305 53.13451014 C 46.03047788 39.43265163 52.70691789 H 44.95882951 39.45778844 52.90390429 C 46.13440569 37.28971702 53.92338132 H 45.20588170 37.66743765 54.37831143 H 46.75831390 36.94839175 54.75985556 C 45.72152064 36.08779062 53.08182503 C 45.14643450 42.60026773 52.13999685 C 44.02023430 42.51865333 52.95949288 C 43.58710725 43.56299377 53.76643297 H 42.70149815 43.46541105 54.39029802 C 44.32042809 44.74199150 53.75528080 C 45.45516926 44.86300640 52.94884605 C 45.86135003 43.80538550 52.15052509 C 50.12581178 39.20916697 51.53221207 H 50.58631653 40.06613253 51.04260646 C 50.79132310 37.99221207 51.63239982 H 51.78830314 37.87992577 51.20911557 C 50.17545775 36.92329115 52.29362808 H 50.69800322 35.97170396 52.38885295 NAME = C14H19N3O3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H19N3O3/c1-14(2,3)20-13(18)10-7-9(8-15)12(16)17-11(10)5-6-19-4/h7H,5-6H2,1-4H3,(H2,16,17) # SMILES : COCCc1nc(N)c(cc1C(=O)OC(C)(C)C)C#N # Smarts: Unknown # Reference code: ZAPPOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.58763909 28.35831493 35.34123246 O 36.59437547 29.80038141 34.33581832 O 35.37110013 30.13022354 36.23565563 C 35.31198919 28.69689516 36.61831119 C 34.50860492 28.74507061 37.91803857 H 34.37850192 27.73157652 38.31848170 C 36.72269609 28.16091830 36.87212679 H 37.30541947 28.10218719 35.94778431 H 37.25381468 28.80178153 37.58835598 H 36.65437681 27.15426289 37.30611439 C 34.56425195 27.90065069 35.54662498 H 35.13409409 27.84665922 34.61396490 H 34.38968340 26.87876861 35.90958790 H 35.02560435 29.35072979 38.67351224 O 38.43303946 31.31359901 31.10256989 N 36.30142440 34.06069125 33.75809329 N 36.05242721 36.13829565 34.70227969 H 35.80538382 36.75741173 35.46265220 H 36.27216536 36.51728118 33.79101990 N 35.06426838 35.73171325 38.06698478 C 36.00431597 34.79317668 34.84053855 C 35.65290920 34.18353303 36.08296354 C 35.65308502 32.79399816 36.14165489 H 35.38816544 32.29673180 37.07132374 C 35.99736843 32.02846160 35.02215666 C 36.30728111 32.72276771 33.82102021 C 36.03589153 30.54153075 35.12757711 C 35.32282839 34.99739395 37.19702501 C 36.66446932 32.05209027 32.52228995 H 36.18431477 31.07267641 32.43116945 H 36.32763565 32.70773505 31.70922854 C 38.17628226 31.85869867 32.38866726 H 38.54094783 31.17445212 33.17643436 H 38.69469543 32.83087641 32.50450088 C 39.80919761 31.04413459 30.90762669 H 39.91729480 30.62561000 29.90038561 H 40.42016056 31.96327784 30.98224220 H 40.18859586 30.31243779 31.64460669 NAME = C14H16N2O3(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H16N2O3/c17-11-3-1-9(2-4-11)10-5-7-14(8-6-10)12(18)15-13(19)16-14/h1-4,10,17H,5-8H2,(H2,15,16,18,19)/t10-,14+ # SMILES : O=C1NC(=O)N[C@@]21CC[C@H](CC2)c1ccc(cc1)O # Smarts: Unknown # Reference code: ZASXUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.84778197 36.59562366 32.47629050 C 38.91057648 39.11662925 34.85248183 C 38.51756011 37.77610384 34.96783529 H 38.96491669 37.13626350 35.73020019 C 37.55608689 37.22480367 34.12310523 H 37.26768412 36.17704624 34.23388482 C 36.96036440 38.01337412 33.13283982 C 37.33638329 39.35224804 32.99922231 H 36.86904506 39.96079590 32.22615948 C 38.29911250 39.88501739 33.85305553 H 38.58476139 40.93233671 33.73887537 H 38.55158267 40.29162269 37.32809156 H 39.29748389 38.72358014 37.57838616 H 41.66370868 39.09275112 34.58910271 H 40.07732588 40.78023330 35.44840165 O 43.04576779 37.41833875 40.47710276 N 41.99352614 38.42197765 38.65017408 H 41.37357592 37.65060945 38.44232180 C 42.83150204 38.35497070 39.73058056 N 43.42967905 39.63537549 39.81322586 H 44.11831028 39.86205610 40.52197533 C 42.97362745 40.51594143 38.85818515 C 41.93774864 39.73882972 38.01597681 C 42.37932683 39.70365295 36.53845688 H 42.55805384 40.74330515 36.22452837 H 43.33978384 39.17423382 36.46395115 C 41.32951976 39.05137816 35.63554135 H 41.23855429 37.97878670 35.87727888 C 39.95190770 39.72957545 35.76465319 C 39.50583464 39.75303266 37.23965207 C 40.55169433 40.40573259 38.14723003 H 40.67295390 41.46722058 37.88277696 H 40.23242177 40.37037638 39.19881654 O 43.31141391 41.67417276 38.70285664 NAME = C17H13N5O2S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H13N5O2S/c23-15-10-25-17(24)22(15)9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)16-18-20-21-19-16/h1-8H,9-10H2,(H,18,19,20,21) # SMILES : O=C1SCC(=O)N1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1 # Smarts: Unknown # Reference code: ZAXMES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.50117124 33.09995635 38.45401587 C 34.43912505 32.45344626 37.80023313 H 33.85453270 33.01912160 37.07658133 C 34.13901540 31.12428519 38.07844827 H 33.31023386 30.63851494 37.56467533 C 37.43802524 33.04501538 40.04972257 C 37.31817571 33.58203986 41.34080446 H 36.42108031 33.37600515 41.92542388 C 36.28154414 32.38066490 39.39181640 C 34.89302791 30.42095783 39.01949445 H 34.65827938 29.38111665 39.24550024 C 35.95599213 31.04907220 39.66750098 H 36.56028267 30.50090980 40.39022016 N 35.37785818 35.10524936 36.98384281 N 35.76257679 36.39982388 37.08201975 N 36.33933076 36.63256430 38.22683381 H 38.72565584 32.85478289 38.33097699 N 36.32976677 35.45941542 38.88992533 H 36.73443497 35.38270730 39.82036204 O 38.65643789 37.61839655 43.05172144 C 39.41682244 34.77057523 41.06548861 C 39.59394142 34.13769323 39.82890689 H 40.46986099 34.37355351 39.22556983 C 38.61460683 33.28486199 39.32623310 C 38.29589249 34.44269233 41.84156761 H 38.16042624 34.90951829 42.81742512 H 38.17738785 38.50966804 38.71914086 S 38.12717522 39.26451718 41.02070524 N 39.71717529 37.18200232 41.03633056 O 40.56872899 37.11432131 38.89493821 C 38.86391082 37.89807335 41.88935167 C 39.84169564 37.62769396 39.72530055 C 38.93354582 38.81419270 39.45733071 H 39.51948725 39.64927905 39.05705362 C 40.32053542 35.91264528 41.47449398 H 41.30382820 35.83907142 40.99604551 H 40.44026104 35.97592959 42.56172280 NAME = C7H4N4O4:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H4N4O4/c12-10(13)6-1-2-7-5(3-6)4-8-9(7)11(14)15/h1-4H # SMILES : O=N(=O)c1ccc2c(c1)cnn2N(=O)=O # Smarts: Unknown # Reference code: PUVSOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.99468464 21.43447364 18.44269509 H 14.48465953 21.19316460 17.51327555 N 15.02958830 18.99354623 18.89356347 O 15.35717084 18.08479023 19.65851616 O 14.44978339 18.83883296 17.81773390 C 16.01139321 20.57717806 20.50651569 H 16.27178519 19.72858039 21.13477625 C 15.27963525 22.75053425 18.77595253 H 15.00424294 23.57291668 18.12445412 O 15.71541628 25.62250115 19.14866540 C 16.94720963 22.52436928 21.97461045 H 17.37465286 22.06084262 22.85853114 C 15.93922176 22.96549572 19.99301469 C 16.30570037 21.89737687 20.85662002 N 16.38412852 24.09588437 20.65871372 N 16.98730196 23.83486392 21.84388935 N 16.27210648 25.48043425 20.22679084 O 16.73504166 26.30963970 20.97321236 NAME = C13H19ClO3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H19ClO3/c1-11(2)9-4-5-12(11,3)10(15)13(9)16-7-8(6-14)17-13/h8-9H,4-7H2,1-3H3/t8-,9+,12+,13+/m1/s1 # SMILES : ClC[C@@H]1CO[C@@]2(O1)C(=O)[C@]1(C([C@@H]2CC1)(C)C)C # Smarts: Unknown # Reference code: ZAYHAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.73379213 27.91927040 26.22490572 H 27.55573888 27.88798230 25.00293249 H 27.34176434 27.09413848 30.57775766 H 25.31268767 27.90941530 31.57345856 H 27.60487418 29.56835837 24.44998306 C 26.38902813 28.41706966 27.56135260 C 26.50657080 29.17576940 28.89881303 C 26.47054007 30.67338589 28.40149758 C 26.30371039 30.61423799 26.88702613 C 24.84636230 30.07295578 26.70029918 H 24.13268314 30.62896400 27.32225845 H 24.54007926 30.22215069 25.65585869 C 24.93054173 28.57027511 27.08484370 H 24.21977526 28.29731994 27.87072095 C 27.17322380 29.34063365 26.56953122 C 27.07491951 28.87072037 25.11239151 H 26.04781123 28.77974464 24.74186773 C 26.60066036 31.91603622 26.17218077 H 26.45048784 31.81566082 25.08878333 H 27.63181634 32.24824978 26.34998865 H 25.93784126 32.71331591 26.53404442 O 26.53372962 31.64716199 29.11768076 O 27.70081050 28.92948990 29.62748217 C 27.34595406 28.17610787 30.79334220 H 28.08183701 28.39408822 31.57527360 C 25.94091915 28.67733047 31.10158534 O 25.41540703 28.90407252 29.78313338 C 25.88331217 29.96949785 31.91409732 H 24.86602510 30.37304537 31.91059782 H 26.57409094 30.72585322 31.52709557 Cl 26.32010091 29.64177862 33.63343911 C 28.66157369 29.53645291 26.89742143 H 28.84248248 29.97175837 27.88683396 H 29.12627688 30.19555671 26.15118028 H 29.19234257 28.57502208 26.86591096 NAME = C8H7Br2NO:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H7Br2NO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12) # SMILES : BrCC(=O)Nc1ccc(cc1)Br # Smarts: Unknown # Reference code: FOWYIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 134, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.29894252 44.56254582 54.53958458 Br 34.83957383 46.78435515 56.44267789 H 35.45843752 42.43659354 54.03106685 C 39.17700817 39.60096454 55.05395579 H 39.20567801 38.86696437 55.86442090 H 40.17505485 39.69553414 54.61638410 C 38.76810984 40.95280377 55.63397891 C 37.03807534 42.75015259 55.47717306 C 37.55281351 43.61384698 56.45576215 H 38.46063405 43.34558213 56.98786604 C 36.89449567 44.81018324 56.73732076 H 37.29479799 45.47925993 57.49661465 C 35.73051305 45.14642055 56.04983196 C 35.86430230 43.10366035 54.79348705 N 37.63923512 41.52646087 55.13298112 H 37.17187143 40.98391738 54.40715283 O 39.49402076 41.41539634 56.50897193 Br 38.03678811 38.81530455 53.64649535 NAME = C14H17NOS2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H17NOS2/c1-14(2,3)9-15-12(16)11(18-13(15)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1 # SMILES : CC(CN1C(=S)S[C@H](C1=O)c1ccccc1)(C)C # Smarts: Unknown # Reference code: ZEHKEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 53.76867518 33.07440402 35.33879234 S 54.65978066 31.93016883 37.92201421 N 53.04211949 34.09475505 37.61159063 C 51.29802139 34.28190999 34.70032736 C 48.68470603 33.91404779 33.75742380 C 49.24386795 32.99764405 34.65120226 C 50.54364894 33.17852093 35.11906457 C 52.68555266 34.54308272 35.25178984 C 53.79439394 33.05084915 37.08945642 C 52.88801141 34.32523543 39.05093971 C 51.56151987 33.81280040 39.67541508 C 50.33699068 34.51017864 39.05844295 C 51.41432240 32.29125894 39.51234577 H 48.66628497 32.13530252 34.98347645 H 50.98041038 32.45047235 35.80346228 H 53.74175031 33.83165131 39.53361102 H 49.42493616 34.19196908 39.58281557 H 50.20755537 34.25297754 37.99831665 H 51.35539932 31.99910298 38.45490452 C 51.64865408 34.16199078 41.17230204 H 50.74380137 33.82584192 41.69653620 H 52.51189639 33.67565118 41.64861546 H 50.48901750 31.95116682 39.99839701 H 52.25756200 31.74969579 39.95924605 O 52.16804844 36.14869809 36.99965263 C 50.73312563 35.19728512 33.80629335 C 49.43288602 35.01277510 33.33466097 C 52.59562299 35.05465383 36.69504575 H 51.31260270 36.06306080 33.48405186 H 49.00520777 35.73066930 32.63512713 H 53.18334760 35.31942639 34.65765014 H 52.96565280 35.41085254 39.19711689 H 50.41068763 35.60287224 39.12941676 H 51.74069142 35.24659923 41.32703934 NAME = C12H12O8S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H12O8S/c1-17-9(13)5-6(10(14)18-2)8(12(16)20-4)21-7(5)11(15)19-3/h1-4H3 # SMILES : COC(=O)c1sc(c(c1C(=O)OC)C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: ZEJFUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.18025175 35.56449572 34.36632652 O 32.27883798 35.02743698 33.23673257 O 35.42468862 34.69925162 31.24371393 O 36.24516831 29.55081178 32.35965309 C 33.21733092 32.22954008 34.12714675 C 33.86417854 33.33060826 33.58332851 C 35.01058939 32.96699202 32.83475823 C 35.20191885 31.59280938 32.79560994 C 33.47231490 34.76190718 33.79461312 C 35.85297697 33.98341937 32.12479820 C 36.23184905 30.86900835 32.02643757 O 31.60669641 33.24909089 35.56572266 O 31.57001058 30.99654681 35.22899501 C 32.05770279 32.25144811 35.03874786 C 30.45671385 30.90675395 36.14104472 H 30.20790283 29.84356868 36.19018673 H 30.73928782 31.28541067 37.13097681 H 29.60494693 31.48617394 35.76446900 C 31.79973127 36.37462002 33.43796878 H 30.86098761 36.43286395 32.88151830 H 31.62880996 36.55424548 34.50643974 H 32.52609975 37.10088453 33.05461172 O 37.10091914 34.01459608 32.62260716 O 36.95923791 31.37265396 31.19358595 C 37.99689919 34.93341631 31.96090820 C 37.19259757 28.74649413 31.62834448 H 37.59175566 35.95176391 31.99038423 H 38.93536664 34.87211677 32.51750451 H 38.14378370 34.62601661 30.91829680 H 38.21577909 29.09497202 31.81466564 H 37.05803824 27.72852702 32.00293329 H 36.98723373 28.79429005 30.55189321 NAME = C17H4N4OS2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C17H4N4OS2/c18-5-9(6-19)13-11-3-1-2-4-12(11)14(10(7-20)8-21)16-15(13)23-17(22)24-16/h1-4H # SMILES : N#C[C](c1c2ccccc2c(c2c1sc(=O)s2)[C](C#N)C#N)C#N # Smarts: Unknown # Reference code: UBOXEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.49982613 35.40044983 34.09147800 C 18.97003196 38.54867834 35.67350037 C 18.64725049 37.50698282 34.71283418 C 19.41488034 37.57683133 33.46262587 C 18.86644499 37.18712416 32.23212131 H 17.84960319 36.80743908 32.18354837 C 19.59255595 37.32208489 31.05287441 H 19.14135469 37.02357223 30.10779651 C 20.87653082 37.86406359 31.08306577 H 21.44234553 37.99487032 30.16187124 C 17.71986069 36.50534314 34.96562775 C 16.95907790 36.40334450 36.16645746 S 17.81982165 39.16265024 36.81804313 N 16.30500937 36.23930072 37.11862224 N 24.43799790 37.48210093 33.60193142 C 21.43202471 38.27019216 32.29243293 H 22.41431062 38.73450061 32.29079597 C 20.72172775 38.12855791 33.49336875 C 21.25660076 38.60897132 34.77411042 C 20.24718074 39.08795572 35.70353831 C 22.61015918 38.57122607 35.08028207 C 23.58977273 37.97231365 34.23470614 C 23.16551795 39.02669306 36.31127892 O 18.55024216 41.17347425 38.40493463 C 18.89699580 40.39968020 37.55338154 S 20.56298565 40.32057429 36.88283243 N 23.70104987 39.36671301 37.29053268 NAME = C18H15Cl2NO3(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H15Cl2NO3/c1-2-23-18(22)15-16(14-12(19)9-6-10-13(14)20)21-24-17(15)11-7-4-3-5-8-11/h3-10,15,17H,2H2,1H3/t15-,17+/m0/s1 # SMILES : CCOC(=O)[C@@H]1[C@H](ON=C1c1c(Cl)cccc1Cl)c1ccccc1 # Smarts: Unknown # Reference code: ZEMPOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.23503553 39.45447162 47.32180566 H 37.69914933 38.18753034 47.94853631 Cl 42.06514659 38.18373591 52.62345800 Cl 39.67673457 35.54068273 48.51953243 O 43.31689518 37.99507105 48.33267324 O 39.00362751 38.93933111 49.38328838 N 42.71131364 37.07469874 49.15989762 C 42.56987292 39.27038283 48.35231166 C 41.34949931 38.98858985 49.24416096 C 40.01526223 39.08919274 48.50384348 C 37.66456385 38.85576473 48.81905564 C 36.75004896 38.33855823 49.90735628 C 41.64751896 37.56588628 49.69029780 C 40.83337618 36.78606058 50.64482011 C 40.93046451 37.00579862 52.02961157 C 40.15108816 36.30752240 52.94970201 C 39.24335732 35.35859827 52.48545589 C 39.11056252 35.11255647 51.12089859 C 39.89675515 35.82778297 50.21862635 H 41.29724299 39.65666721 50.11686598 H 37.37371171 39.85620916 48.46836706 H 37.06644861 37.34305520 50.24368680 H 35.72426968 38.26275045 49.52311079 H 36.74214986 39.01137463 50.77433455 H 40.26466706 36.50703093 54.01295470 H 38.63157164 34.80393834 53.19597414 H 38.40187077 34.37610073 50.74825347 H 42.71062943 41.78295526 47.36953882 C 43.45376976 40.38831877 48.83642125 C 44.32130393 40.20808286 49.92157704 H 44.40176717 39.22766508 50.39070313 H 45.76884472 41.12145686 51.22826272 C 45.09158155 41.27224895 50.38752227 C 45.00226684 42.52634070 49.77812890 C 44.14318117 42.71000200 48.69404748 C 43.37624422 41.64335892 48.22296320 H 45.60730715 43.35613481 50.14320882 H 44.07603164 43.68291560 48.20720918 NAME = C13H12N4O8:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H12N4O8/c1-5-3-6(2)8-7(4-5)9-10(14(18)19)12-11(8)24-17(25-12)13(9,15(20)21)16(22)23/h3-4,9-12H,1-2H3/t9-,10+,11+,12-/m1/s1 # SMILES : Cc1cc(C)c2c(c1)[C@@H]1[C@@H]([C@@H]3[C@H]2ON(C1(N(=O)=O)N(=O)=O)O3)N(=O)=O # Smarts: Unknown # Reference code: ZESNUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 61.36400434 43.34223400 44.90984609 C 60.68324194 42.66859331 45.93313613 C 61.28327445 42.33278131 47.15064291 C 62.61988835 42.70255403 47.35689989 C 63.31517180 43.36949194 46.35884160 C 60.65928667 43.66227074 43.61753982 C 60.52002064 41.60309413 48.22161442 H 59.64048743 42.39075454 45.76816369 H 63.11437153 42.47607821 48.30225148 H 61.14153643 43.17439914 42.75832367 H 59.61901268 43.31939126 43.65015994 H 60.99583191 40.64090780 48.45857611 H 59.48678707 41.40339606 47.91469665 H 60.49098300 42.18604049 49.15303121 O 63.53227836 45.99344199 48.07971395 O 62.84971983 46.83773698 46.18068898 N 63.58333786 46.12696336 46.86377138 C 63.60109931 44.29644311 44.10104482 H 63.07086781 44.63444065 43.20665630 H 60.64380254 44.74325361 43.41750662 O 65.68341750 41.28390711 47.04163159 O 65.52437314 40.93306608 44.88508345 O 68.09935281 42.83888685 45.57026862 O 64.53507141 43.24822809 43.62690728 N 65.63985595 41.63497298 45.86673818 N 67.23430398 43.47344867 46.14445710 N 65.78331269 43.50334337 44.21377993 C 64.72418233 43.89555149 46.56723222 C 65.75812835 43.18068738 45.67654316 H 65.03862466 43.78611729 47.60985955 O 67.38229736 44.30179999 47.03264570 O 65.87950493 44.93207816 44.15259764 C 64.70389447 45.37820457 46.14256009 C 64.58042800 45.38689799 44.62794518 H 65.61762741 45.90088260 46.44987809 H 64.40293167 46.37552424 44.19917246 NAME = C10H17N3O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C10H17N3O3/c1-6(14)12-8-5-3-4-7(9(15)11-2)13-10(8)16/h7-8H,3-5H2,1-2H3,(H,11,15)(H,12,14)(H,13,16)/t7-,8-/m0/s1 # SMILES : CNC(=O)[C@@H]1CCC[C@@H](C(=O)N1)NC(=O)C # Smarts: Unknown # Reference code: ZEVDAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.96705946 17.62059473 27.41096834 C 31.43710179 16.89057110 25.18713730 C 30.39439775 14.55287724 28.14830931 C 30.31576587 15.27943089 26.80162130 C 31.33211571 16.43567334 26.65789702 H 30.68387950 18.41199689 26.82922880 H 29.66781207 13.72695063 28.14020280 H 31.38688421 14.08024222 28.24407011 H 29.31044117 15.69676518 26.63748613 H 30.49033959 14.54940967 25.99647633 H 31.81265887 17.22692557 22.71309560 O 30.53393408 18.83503305 29.27441957 N 31.22546773 16.98327117 30.98581256 C 30.87671242 17.76998281 28.75561259 C 31.18709715 16.53375199 29.61316564 C 30.14564877 15.40938673 29.39261043 H 30.88479578 17.93459593 31.12303605 H 31.44074285 17.93581555 33.34360393 H 29.13757175 15.85257950 29.37156278 H 30.19549625 14.75840253 30.27485178 N 32.16168298 16.06566022 24.38565837 C 32.31570699 16.28633519 22.95883268 H 32.60846481 15.25844667 24.80437344 H 32.32731532 16.07615312 26.97858885 H 31.85752217 15.47394270 22.37757342 H 33.37655909 16.36639463 22.68660082 O 32.50180678 15.24587146 31.71144800 C 31.97358164 16.97805402 33.30495304 C 31.93744707 16.31828264 31.93939241 H 31.53217116 16.29343890 34.04010461 H 33.02057123 17.13540162 33.59223781 H 32.18334060 16.13087690 29.35639071 NAME = C14H20N2O:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H20N2O/c1-10(2)13(17)11-8-15-12(16-9-11)6-7-14(3,4)5/h8-10,13,17H,1-5H3/t13-/m0/s1 # SMILES : CC([C@@H](c1cnc(nc1)C#CC(C)(C)C)O)C # Smarts: Unknown # Reference code: ZIGTUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 57.40493882 49.35525416 59.54928097 N 59.47004448 48.78149639 60.64302947 C 58.74377537 49.16518411 59.57021232 C 56.76942605 49.15998768 60.70504578 C 56.64570273 48.61195901 63.18241146 C 57.41135913 48.78401179 61.88982533 C 58.79440688 48.59670638 61.77994785 C 59.45035567 49.38260402 58.34902146 C 55.52543431 49.75192433 65.14427279 H 55.62137813 48.27903368 62.92431238 H 54.55344316 49.36510650 64.80630720 H 55.93119290 49.04633213 65.88069695 H 59.37747800 48.27812441 62.64737387 H 55.68361087 49.30650643 60.68684664 H 59.27214604 48.74747452 54.84822104 H 57.24866118 46.79159714 63.60583908 C 56.49427611 49.93647960 63.97055810 C 57.83709608 50.51154054 64.43402885 H 55.34730655 50.70895421 65.65271582 H 56.04122901 50.64717218 63.25825455 H 57.67656717 51.44762578 64.98513312 H 58.35544059 49.81194840 65.10259752 H 58.50434741 50.73620303 63.59159613 H 59.32632893 51.27250778 55.32650683 H 60.87976585 48.86425736 54.08695717 C 60.05239911 49.57066982 57.31030634 C 60.35205124 48.70863127 55.03853769 C 62.29361182 49.71231531 56.31746185 H 60.59811302 47.70647111 55.41170064 H 62.84591977 49.87756737 55.38162285 H 62.56918212 48.72716041 56.71440809 C 60.77284647 49.79532986 56.05600286 C 60.40538676 51.19459227 55.50940071 H 62.60772381 50.47172578 57.04459185 H 60.93386847 51.37694725 54.56300822 H 60.68892125 51.97995062 56.22144150 NAME = C8H7F3N2O3S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H7F3N2O3S/c9-8(10,11)17(15,16)13-7(12-14)6-4-2-1-3-5-6/h1-5,14H,(H,12,13) # SMILES : ON/C(=N\S(=O)(=O)C(F)(F)F)/c1ccccc1 # Smarts: Unknown # Reference code: PEZNOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 127, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 13.44010080 25.44061377 17.97654713 F 16.02764908 24.90661634 17.55985047 O 12.44207535 24.93130696 18.88710058 O 13.23212233 25.29450844 16.52547428 O 11.81278093 27.51615997 16.45738737 N 14.00274435 26.88486402 18.38829724 N 12.80584277 28.35157786 16.92340634 C 15.01078870 24.45758114 18.31474196 C 13.73482257 28.05436856 17.84645589 C 14.55174402 29.21603380 18.28799893 C 14.87520051 30.27138129 17.42089637 C 15.62757745 31.35038745 17.88292497 H 12.59917707 29.32304706 16.71773252 H 12.26874848 26.64751796 16.24829190 H 14.58590812 30.23372609 16.37003746 H 15.88682494 32.15828738 17.19949956 F 15.35412761 24.54306723 19.60906182 C 16.06451404 31.38408265 19.20769758 C 15.75756419 30.32747059 20.06836930 C 15.01051832 29.24488358 19.61283881 H 16.65397785 32.22757408 19.56596447 H 16.10357563 30.34584503 21.10133946 H 14.77032045 28.41173539 20.27088856 NAME = C11H11NO3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H11NO3/c1-11(2)9(13)12(10(14)15-11)8-6-4-3-5-7-8/h3-7H,1-2H3 # SMILES : O=C1OC(C(=O)N1c1ccccc1)(C)C # Smarts: Unknown # Reference code: UCEZAD01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.64401783 34.57349783 30.58305023 C 34.13553635 34.43960059 30.80836512 C 33.48621044 35.80907095 30.98175601 H 33.94672611 36.35741609 31.81279976 H 32.41508471 35.69256900 31.18727353 C 33.49096620 33.60166886 29.70798382 H 32.42066863 33.47502671 29.91203390 H 33.61446273 34.10494139 28.74142437 H 33.95677762 32.61015186 29.64810267 N 36.24666874 33.94121452 31.66854451 O 34.04113385 33.70918126 32.07032887 O 35.47476755 32.82091985 33.58209612 O 36.19122813 35.12250301 29.64904407 H 33.61347158 36.39581834 30.06403453 C 37.65385411 33.82697186 31.87990569 C 38.19551235 34.11393714 33.13598079 C 39.57122473 34.00254627 33.32851012 C 40.40344423 33.62046996 32.27510466 H 41.47884628 33.53875300 32.43011981 C 39.85361297 33.34265553 31.02290626 H 40.49679214 33.04389783 30.19577915 C 38.47805490 33.43919025 30.81985609 H 38.04626421 33.22420399 29.84504704 H 37.54353721 34.40700676 33.95573910 H 39.99306906 34.21963809 34.30931886 NAME = C13H10Cl6O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H10Cl6O4/c1-5(20)22-3-7-8(4-23-6(2)21)12(17)10(15)9(14)11(7,16)13(12,18)19/h3-4H2,1-2H3/t11-,12+ # SMILES : CC(=O)OCC1=C(COC(=O)C)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl # Smarts: Unknown # Reference code: ZILCAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 124, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 21.87476646 15.62626473 19.92825780 Cl 24.93478365 17.10332987 24.25688845 Cl 25.73320783 17.02784594 20.84305577 O 24.91803158 11.54438230 22.06832990 O 25.41448106 11.51044561 24.29041196 O 22.59056319 14.86386143 25.44210726 O 21.32511699 13.24382412 24.46339221 C 24.03958997 14.53053800 23.54286332 C 23.98041627 13.75032609 22.45026580 C 24.22952397 14.66284046 21.23071155 C 23.04433594 15.64761737 21.15289921 C 23.10669921 16.42886722 22.24415141 C 24.32842141 15.96745673 23.05905907 C 25.30389312 15.63549600 21.85754657 C 23.70068132 12.29027657 22.35314760 H 23.04519150 12.07319914 21.50195202 H 23.23538365 11.92822676 23.27552787 C 25.71048168 11.25962337 23.14024492 C 23.79308068 14.18978891 24.96835167 H 24.59289579 14.57996941 25.60793970 H 23.71220320 13.10774411 25.10468925 C 21.40816516 14.28764389 25.07702657 C 20.25002182 15.14140567 25.51680872 H 19.33966784 14.53667141 25.54676199 H 20.11476713 15.94978536 24.78381144 H 20.44271863 15.60572978 26.48985097 Cl 22.03733285 17.64518340 22.74289924 Cl 26.81899418 14.83446109 22.34785420 C 26.99349535 10.61906261 22.68471427 H 27.65875424 11.40443736 22.29872644 H 26.81543769 9.90883097 21.86978490 H 27.47841789 10.12553248 23.53100394 NAME = C16H13ClN2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H13ClN2S/c1-20-16-10-15(11-6-8-12(17)9-7-11)18-13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3 # SMILES : CSC1=Nc2ccccc2N=C(C1)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: ZILFUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.43237977 35.11770502 32.32382051 H 39.46666175 34.06780804 32.03366362 C 39.02450440 36.09467774 31.43244069 H 38.71481109 35.81673319 30.42526222 C 39.03817818 37.44483774 31.82142987 H 38.73874909 38.22202228 31.11882581 C 39.46528160 37.78717047 33.09153801 H 39.53049229 38.82934068 33.40355029 C 39.82400401 36.80770555 34.04682253 C 40.85777222 37.16334618 37.57217143 C 40.91625929 36.44510792 38.77819437 H 40.44636482 35.46777028 38.86809202 C 40.15610228 36.65502467 36.37684739 C 39.29196114 35.41261563 36.44740914 H 38.35870777 35.60846584 35.89526457 H 39.03751024 35.11078063 37.46784064 C 40.06421197 34.34954863 35.70601055 H 41.10095464 31.75993531 34.73496827 N 40.30574993 37.28131745 35.25498530 N 40.24020195 34.36667761 34.43206805 S 40.74064092 33.08879517 36.71964082 C 42.22887902 38.18528106 39.79427402 C 42.18774403 38.92349076 38.60712270 C 41.51328859 38.40836856 37.50980439 H 41.47632261 38.96271987 36.57367898 C 41.60023834 36.94499769 39.88428960 H 41.64735308 36.37587957 40.81065653 C 41.73588853 32.16015544 35.53179792 H 42.50857676 32.80395030 35.09870748 H 42.19698761 31.34249440 36.09701203 Cl 43.07695362 38.82228961 41.17237246 H 42.68402880 39.89080480 38.55241801 NAME = C12H11BrN2O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H11BrN2O2/c1-7-14-10(12(17)15(7)2)6-8-5-9(13)3-4-11(8)16/h3-6,16H,1-2H3/b10-6- # SMILES : Brc1ccc(c(c1)/C=C/1\N=C(N(C1=O)C)C)O # Smarts: Unknown # Reference code: UCIHEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.48776863 40.42533074 47.01759828 O 33.09263701 42.03785203 49.89653068 N 31.09541667 41.51209389 48.78517589 N 29.76605216 43.17829321 49.47109672 C 29.84683144 42.09572152 48.73536953 C 31.92355301 42.28522967 49.63854061 C 28.73298947 41.53833679 47.92894333 H 28.48702255 40.51424881 48.24565709 H 27.84758292 42.16960756 48.04857153 C 31.55012418 40.31664320 48.10858597 H 32.59892889 40.17290264 48.39430532 H 30.97085975 39.43633840 48.41759861 Br 31.92296994 48.52828361 54.09366979 O 28.45987929 45.20144249 50.40580498 H 28.88010166 44.36804080 49.97644967 C 31.01253279 43.37101679 50.06957850 C 31.38000144 44.37431168 50.91853256 H 32.41932044 44.29422032 51.24857185 C 30.66613437 45.50387521 51.45581226 C 29.30113441 45.86646007 51.19870029 C 28.77788205 47.01716366 51.82150612 H 27.74019029 47.27152314 51.61021908 C 29.53638277 47.80439482 52.67088368 H 29.10251821 48.68723381 53.13721509 C 30.86874058 47.45194868 52.92396555 C 31.41709255 46.33367417 52.33231837 H 32.45346889 46.06497019 52.53240844 NAME = C18H12N2O4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H12N2O4/c21-17(15-5-9-19-10-6-15)23-13-3-1-2-4-14-24-18(22)16-7-11-20-12-8-16/h5-12H,13-14H2 # SMILES : O=C(c1ccncc1)OCC#CC#CCOC(=O)c1ccncc1 # Smarts: Unknown # Reference code: ZIPBOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.82075193 12.73489244 29.05520247 N 14.51399290 9.14713113 30.12671596 C 15.93275558 11.31458721 29.04127678 C 14.67255863 10.96364337 28.54773069 C 14.01057725 9.88050418 29.12268393 C 15.72424135 9.49255926 30.58781897 C 16.47196096 10.55867355 30.08732115 C 16.64158900 12.47317518 28.42027703 C 18.60530440 13.82134303 28.48593689 H 14.23151379 11.53280510 27.73095120 H 13.02428841 9.58265817 28.75975452 H 16.11837339 8.88164444 31.40324477 H 17.45147776 10.79220221 30.49866376 H 17.92328282 14.56084671 28.04096922 C 25.87290148 8.21033522 25.97656766 C 27.08842848 7.92619905 26.59608702 H 25.13517608 7.43264908 25.78531961 H 27.32467822 6.90446239 26.90177723 C 22.96257116 11.53867315 23.95355459 H 22.54073023 10.67733611 23.41495310 H 23.23467978 12.32240269 23.23394609 O 23.42467688 9.01642883 24.74739379 O 24.22233654 11.14269385 24.56803366 N 28.02606590 8.84959136 26.85612378 C 19.55007121 13.34360326 27.50007769 C 20.34606069 12.92574227 26.67465029 C 21.22843841 12.46241796 25.75689603 C 22.01938690 12.03798461 24.92998235 C 24.30274110 9.83204737 24.93873421 C 25.60834295 9.53021157 25.59864231 C 27.75821642 10.11114314 26.49087959 C 26.57600068 10.50481568 25.86346337 H 19.12488236 14.27175612 29.34226577 H 28.53296320 10.84870179 26.71291895 H 26.41097921 11.54483320 25.59076640 NAME = C23H21F3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H21F3/c1-14-7-15(2)10-19(9-14)18-5-6-21(22(13-18)23(24,25)26)20-11-16(3)8-17(4)12-20/h5-13H,1-4H3 # SMILES : Cc1cc(C)cc(c1)c1ccc(c(c1)C(F)(F)F)c1cc(C)cc(c1)C # Smarts: Unknown # Reference code: UBEDAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.42571757 26.90312087 26.44938614 C 23.39362223 26.24810886 28.49937410 C 22.05898272 25.55770230 28.38828088 H 21.72450739 25.49657974 27.34552911 H 22.10016325 24.53654963 28.79184784 H 21.28589729 26.09754917 28.95493239 C 27.40077275 28.10044866 32.79510010 C 26.71040376 28.07323709 31.58156118 C 26.03614338 26.92693473 31.13980902 C 26.06529050 25.79735069 31.97056010 H 25.56912501 24.88031907 31.65258023 C 25.31480103 26.92066967 29.84801193 C 25.84985401 27.57749717 28.72675155 H 26.81917513 28.07169162 28.80783515 C 25.18482316 27.57898215 27.50011189 C 24.08688442 26.26027541 29.71610341 H 23.64562289 25.76988681 30.58559316 C 25.77454444 28.27016675 26.29856648 H 25.97459135 27.55621652 25.48652632 C 28.16949433 26.87482213 34.91867846 C 29.56381122 26.94404305 34.98182146 H 30.13565640 27.08875659 34.06518646 C 30.23735335 26.81865061 36.20425182 C 29.48504217 26.62244561 37.36455675 H 30.00162176 26.52649028 38.32250082 C 28.08543966 26.54291778 37.33248917 C 27.44163159 26.66396123 36.09986931 H 26.35269769 26.61377583 36.05150338 C 27.44694087 26.95571139 33.62015159 C 26.75223398 25.81935529 33.17857358 H 26.78273317 24.92386382 33.79923268 C 31.74105213 26.89373230 36.25385403 H 32.11477512 26.78263239 37.27895774 H 32.20055102 26.10554492 35.64025747 H 32.10271640 27.85619608 35.86461699 C 27.29874875 26.35145545 38.60274919 H 27.33613747 27.25405037 39.23064493 H 26.24377247 26.13684958 38.39301160 H 27.70135468 25.52407124 39.20340440 H 26.66479205 28.98001556 30.98235893 H 25.08655463 29.02841604 25.89811492 H 26.71879306 28.76982176 26.54627084 F 27.61347281 30.45358153 32.46307349 C 28.06386797 29.40001262 33.19878641 F 29.41934691 29.36599964 33.01652773 F 27.84860294 29.71879640 34.49962846 NAME = C16H13NO2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H13NO2/c18-16-10-14(13-8-4-5-9-15(13)19-16)17-11-12-6-2-1-3-7-12/h1-10,17H,11H2 # SMILES : O=c1cc(NCc2ccccc2)c2c(o1)cccc2 # Smarts: Unknown # Reference code: ZOKVIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.89203038 27.24919008 16.80650235 C 29.45183328 27.01505185 18.06312853 H 29.28250661 27.42603477 14.68958838 H 27.82617975 27.45464485 16.71068067 H 28.82379206 27.03878176 18.95368444 C 33.12515135 26.42177480 17.15633972 C 33.67606113 29.10097288 18.18783955 C 34.01321734 27.96642062 18.89125727 C 35.06502473 27.04400716 21.00956989 C 34.68656353 28.11331722 20.17672096 C 31.63973106 26.73523552 17.05754693 C 31.07408788 26.98097408 15.80145556 C 30.81774480 26.75837991 18.18748108 N 33.73883060 26.71199344 18.43625184 H 34.04836947 25.93069053 18.99459973 H 33.14113588 29.05240044 17.24381970 H 34.85809076 26.01337179 20.71772083 H 33.28376573 25.35035293 16.96455559 H 33.66220408 26.96002173 16.35713447 H 31.71028283 26.98419179 14.91395678 H 31.25292274 26.59143543 19.17314998 C 35.70397511 27.26299766 22.22265336 C 35.98181755 28.57285057 22.63421033 H 35.98563001 26.41824055 22.84935832 H 36.48339426 28.75197910 23.58480404 C 33.97834833 30.42592847 18.64241421 C 34.97311299 29.42347742 20.61368663 O 34.64893636 30.52622347 19.89284897 O 33.72843916 31.47188976 18.08182273 C 35.61876076 29.64847993 21.83550453 H 35.82051130 30.67684954 22.13078378 NAME = C11H22O3Si:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C11H22O3Si/c1-15(2,3)9-4-5-11(7-12,8-13)10(14)6-9/h9,12-13H,4-8H2,1-3H3/t9-/m1/s1 # SMILES : OCC1(CO)CC[C@H](CC1=O)[Si](C)(C)C # Smarts: Unknown # Reference code: ZOPFUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.14110087 17.10961787 21.32831937 H 17.76713480 18.00416802 22.01478110 Si 20.54048782 21.84993781 25.81412708 C 19.83889396 20.46519244 24.70219763 C 20.86557888 19.94723791 23.68463109 C 20.45264387 18.74260659 22.85452646 C 19.42227083 17.75060750 23.39642669 C 18.54992931 18.30189847 24.54571059 C 19.25775996 19.27864408 25.48716818 C 19.14741214 22.54320701 26.87797861 C 20.29315464 16.56107051 23.91948652 C 18.52850916 17.24101072 22.23006020 O 20.92566943 15.82339745 22.88582520 O 17.81723415 16.04895009 22.54954416 H 19.00752615 20.93510354 24.14217086 H 21.78214488 19.61686497 24.21033938 H 21.20021767 20.71732740 22.97614159 H 18.12537556 17.45319716 25.10327002 H 17.68889572 18.82494554 24.09921794 H 18.53806056 19.62435120 26.24389962 H 20.06196402 18.76905434 26.04407208 H 20.49037478 23.60464427 24.02967607 H 21.51614081 20.37122401 27.58854991 H 19.51105307 23.37784589 27.49354910 H 18.32356998 22.92111659 26.25645010 H 18.73670375 21.78458984 27.55801250 H 19.62131899 15.86558340 24.44255529 H 21.03010256 16.92860172 24.65728581 H 21.31109326 16.47402427 22.26515043 H 18.44459904 15.31559499 22.44070490 C 21.24545200 23.22224560 24.73082767 C 21.90020336 21.15482817 26.92117013 H 21.58403603 24.06549969 25.34895219 H 22.10660145 22.87588069 24.14322120 H 22.32321303 21.94972248 27.55138058 H 22.72537008 20.72627899 26.33546517 NAME = C9H11N3O8:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C9H11N3O8/c1-7(11(17)18)4-5(10(15)16)6(13)8(2,14)9(7,3)12(19)20/h4,14H,1-3H3/t7-,8-,9+/m1/s1 # SMILES : O=N(=O)C1=C[C@@](C)(N(=O)=O)[C@]([C@](C1=O)(C)O)(C)N(=O)=O # Smarts: Unknown # Reference code: ZORJUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 132, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.98901765 37.06247823 32.32211625 H 37.71365905 38.71379469 31.74097456 O 39.57089349 38.66709420 33.65097169 O 34.83585361 37.01717687 34.13700976 O 35.61564883 35.60754486 35.60534159 O 38.71409211 39.62053792 36.37223667 O 39.59538934 37.68912587 36.85463366 N 35.55014968 36.70942758 35.08634983 N 38.84264592 38.40789623 36.22212087 C 37.63046186 40.02655196 34.00379460 C 36.26862779 40.11103245 34.57315619 C 35.74078978 39.14162880 35.32826903 C 36.44677954 37.87457319 35.70536536 C 37.91141144 37.73612945 35.12130698 C 38.17237373 38.59708212 33.84058188 C 36.36841619 37.67624246 37.22464812 C 38.39400590 36.30739132 34.93993946 C 37.51662100 38.02000015 32.56718893 H 39.76132363 39.61979890 33.50538733 H 34.74802510 39.29119994 35.75619224 H 36.87797202 36.75691254 37.53097018 H 35.31985185 37.61051501 37.53743137 H 36.82148871 38.53240214 37.73645061 H 37.80624955 35.79799096 34.16915858 H 38.32010750 35.72792473 35.86410272 H 39.44080839 36.32573433 34.62054076 H 36.43429071 37.87960423 32.65611989 O 38.28773349 40.97821665 33.62525047 O 35.49406809 41.71111341 33.12273866 N 35.45538744 41.31408403 34.28382257 NAME = C18H16O3S(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16O3S/c1-10-2-6-13(7-3-10)22(21)15-9-14(19)16-11-4-5-12(8-11)17(16)18(15)20/h2-7,9,11-12,16-17H,8H2,1H3/t11-,12+,16+,17+,22-/m0/s1 # SMILES : O=C1C=C(C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1)[S@@](=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: ZOWBES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.79789388 56.13928354 48.84367548 C 47.18753393 56.77101724 51.22806882 C 43.86399912 56.46452376 50.88161213 C 43.74983776 56.55856441 52.26809703 C 42.95250414 55.63430784 52.94087168 C 42.25950587 54.62899264 52.25012173 C 42.38626877 54.57278142 50.85452900 C 43.17998989 55.48618016 50.16368986 C 41.37407438 53.65925847 52.98537773 H 46.17684729 56.20806598 47.94566768 H 41.85124381 53.80213516 50.29718424 H 43.26314613 55.46075441 49.07691017 H 41.24758400 52.72471043 52.42486710 H 40.37149817 54.08587844 53.14158551 H 42.86366034 55.69924852 54.02648595 H 41.77967942 53.41404577 53.97532444 S 44.83231355 57.69003654 49.94012656 O 44.36774769 57.62855005 48.51953458 O 46.78664898 57.38979611 52.20966116 H 44.29248840 57.32873849 52.81408754 O 48.28144464 54.68690841 47.74973884 C 48.03189987 55.33464350 48.76085463 C 48.97004892 55.31861981 49.95077482 C 48.52481170 56.06175098 51.23946452 C 50.35620658 56.01069313 49.61087473 C 50.90296951 56.20941471 51.03864588 H 49.16776640 54.25869011 50.16573319 H 48.48710678 55.36651663 52.09156796 H 50.95320908 55.43221344 48.90072674 H 51.85043544 56.76250635 51.04780385 H 51.00871256 55.27434732 51.60705415 C 50.03818664 57.44424231 49.23289421 C 49.65821316 58.08317428 50.35196110 C 49.71553802 57.08220424 51.48954416 H 50.01121851 57.82520856 48.21430534 H 49.25724261 59.09114355 50.43305475 H 49.72155848 57.48628609 52.50528274 NAME = C16H17N3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H17N3S/c17-11-14-16(18-13-9-5-2-6-10-13)20-15(19-14)12-7-3-1-4-8-12/h1,3-4,7-8,13,18H,2,5-6,9-10H2 # SMILES : N#Cc1nc(sc1NC1CCCCC1)c1ccccc1 # Smarts: Unknown # Reference code: ZUHSAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.30122446 57.02960357 49.63424669 C 45.18866988 55.87262645 50.41150071 C 46.07095769 55.63720808 51.46005267 C 48.00419620 56.29286872 52.85596158 C 48.95046450 55.26888682 54.58226888 C 49.81843569 56.37250644 54.54089864 C 49.12040127 54.24925947 55.54632437 N 47.95450496 55.25684922 53.64257796 N 49.35864137 53.46867389 56.38295650 H 44.60761781 57.20942652 48.81334455 H 44.40495783 55.14611741 50.19661003 H 45.99123432 54.73841011 52.06915195 S 49.34512101 57.41091311 53.23587013 C 47.19432244 57.72462374 50.96779257 C 46.30842708 57.95379251 49.91789102 H 47.97334685 58.45930773 51.17910449 H 46.40448984 58.85974183 49.31979006 N 50.83576232 56.64249378 55.39158192 H 51.04666643 55.90675543 56.06300343 H 52.91388866 57.17883108 56.99034884 H 52.49346912 56.91141467 53.21823102 H 53.40687402 56.25641807 54.58169086 C 51.86802504 57.65091801 55.16470302 C 52.47976535 58.07119498 56.50499376 C 53.57244725 59.13072639 56.31662678 C 54.64938036 58.67259864 55.32643924 C 54.03434223 58.24874996 53.98800735 C 52.95353603 57.17858531 54.18056123 H 51.35595923 58.52844916 54.73039841 H 51.68653977 58.44029083 57.17062225 H 53.11170075 60.06323363 55.94900652 H 54.02224191 59.37407153 57.28975206 H 55.38582403 59.47424978 55.17099519 H 55.20302318 57.82136921 55.75774023 H 54.81213617 57.87382310 53.30742381 H 53.59117583 59.12975261 53.49293632 NAME = C14F20:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14F20/c15-1-2(16)4(18)6(20)5(19,13(31,32)7(21,9(1,23)24)12(4,29)30)3(1,17)11(27,28)8(22,10(2,25)26)14(6,33)34/t1-,2-,3+,4+,5-,6-,7+,8+ # SMILES : F[C@]12C(F)(F)[C@@]3(F)[C@]4([C@@](C2(F)F)([C@]2([C@@](C1(F)F)([C@]3(F)C([C@@](C4(F)F)(C2(F)F)F)(F)F)F)F)F)F # Smarts: Unknown # Reference code: ZUKLEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 20.09154651 38.63692676 43.32247129 F 21.76634103 36.62973118 43.32249488 C 22.72072268 37.47371903 45.34823267 F 20.33484529 37.13774792 45.52882375 C 21.34595009 37.98126251 47.47618563 F 21.52524662 36.71823069 47.93350348 F 20.13547572 38.38382245 47.93353088 C 21.34356554 37.97931815 45.90777052 F 22.94523255 36.17936929 45.72717882 C 21.09572539 39.42371299 43.77979789 F 20.83910734 40.67327955 43.32244936 C 21.09283597 39.42477799 45.34821799 F 21.03633823 40.83782795 47.93351323 F 19.85962882 39.87749813 45.72716676 F 23.90366177 37.00053534 43.32248677 F 25.08037118 37.96086516 45.52883324 C 23.84427461 38.41465030 47.47620211 F 24.10089266 37.16508374 47.93355064 C 23.84716403 38.41358530 45.90778201 C 22.46998961 38.91918393 43.24599208 F 22.47002807 38.91916354 41.88086087 C 23.59404991 39.85710078 43.77981437 F 23.41475338 41.12013260 43.32249652 F 24.80452428 39.45454084 43.32246912 C 23.59643446 39.85904514 45.34822948 F 21.99476745 41.65899400 45.52882118 C 22.47001039 38.91917936 48.01000792 F 22.46997193 38.91919975 49.37513913 C 22.21980581 40.36160754 47.47617831 F 24.84845349 39.20143654 47.93352871 F 23.17365897 41.20863211 47.93350512 C 22.21927732 40.36464426 45.90776733 F 24.60515471 40.70061537 45.72717625 NAME = S8:GW5000.v0 # Number of atoms: 8 # Common name: Unknown # InChI=1S/S8/c1-2-4-6-8-7-5-3-1 # SMILES : S1SSSSSSS1 # Smarts: Unknown # Reference code: FURHUV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 19.76580557 24.70070480 16.34805733 S 19.64557356 26.52711448 17.31195321 S 21.04732872 27.81837326 16.50776759 S 22.85958066 23.40939707 16.73384805 S 24.02082295 24.70070480 17.85766984 S 24.14105496 26.52711448 16.89377396 S 22.73929980 27.81837326 17.69795958 NAME = C10H8N2O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H8N2O2/c11-5-7-3-1-6-2-4-8(13)10(14)9(6)12-7/h1-4,8,10,13-14H/t8-,10-/m0/s1 # SMILES : N#Cc1ccc2c(n1)[C@@H](O)[C@H](C=C2)O # Smarts: Unknown # Reference code: UFAXAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 63.63174078 65.20017214 63.70855457 C 65.72992954 66.11971296 62.47981212 H 66.13260340 65.75101958 58.63537836 C 64.56102432 65.60652097 63.13712577 O 66.21672228 67.76809191 58.51611531 H 66.62203694 68.50870676 58.99903166 C 66.78080176 66.64598411 63.24546749 C 66.80355550 66.53902476 58.99628188 C 66.83191474 66.51867684 60.51040285 H 66.70459789 66.67414501 64.33095214 H 68.49150130 65.29305328 58.50365538 O 68.17897140 66.61231189 56.98853473 H 67.52954527 67.33147810 56.86956742 C 67.90660386 67.11590056 62.58131357 H 68.74769923 67.52418978 63.14292099 C 67.96262193 67.04758742 61.18340303 C 69.11835654 67.49110836 60.41096474 H 69.90072051 68.04556204 60.93261884 C 69.23777732 67.19108739 59.10472618 H 70.10570480 67.50401524 58.52344903 C 68.20624560 66.35602071 58.38615825 NAME = C10H11N3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H11N3/c1-8-3-4-9(11)10(7-8)13-6-2-5-12-13/h2-7H,11H2,1H3 # SMILES : Cc1ccc(c(c1)n1cccn1)N # Smarts: Unknown # Reference code: MIHXOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.19357364 48.26514095 41.56416630 C 44.95827208 47.25346550 40.04679584 H 42.65376052 48.60922802 40.68032651 H 44.22756500 46.72863454 39.41457726 H 45.24201434 48.17393733 39.51496240 N 44.66534562 46.53016735 46.10562423 N 42.80508710 48.43544697 45.24709577 C 44.52861663 47.41013690 43.84673034 C 45.03557872 47.13099874 42.57349728 C 42.66495294 48.52654143 42.82053612 C 43.30966788 48.11114143 44.00131959 H 41.83021802 48.71046280 45.26345656 H 43.08449965 47.79747613 45.99246477 H 41.72629991 49.07642120 42.90890790 H 45.85292644 46.62201654 40.11526930 N 45.27838203 46.99833687 44.98465833 C 45.66199514 46.19768010 46.93205983 C 46.92284894 46.44508848 46.35459578 C 46.63802931 46.96452379 45.10507650 H 45.42783192 45.79834653 47.91368277 H 47.90254104 46.28717924 46.78834735 H 47.28378198 47.32855060 44.31560343 H 45.95220692 46.54489482 42.49838133 NAME = C19H21NO(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H21NO/c21-15-6-12-20-11-5-13-3-1-2-4-14(13)16(20)19(15)17(7-8-17)18(19)9-10-18/h1-4,16H,5-12H2/t16-/m0/s1 # SMILES : O=C1CCN2[C@H](C31C1(C43CC4)CC1)c1ccccc1CC2 # Smarts: Unknown # Reference code: UHEYOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.78192600 12.20996831 16.52688325 H 6.11557618 11.85225555 15.53739709 C 4.04793855 13.33166350 15.32491701 H 4.42077659 12.85088595 14.40754270 H 2.95825627 13.42972376 15.21363508 C 5.11277381 8.47330344 17.21212044 H 5.61677455 7.53807783 17.45641392 H 4.14333294 8.60221509 17.69454317 C 3.74618687 12.81964752 17.70445923 H 4.15740864 13.78138022 18.07398713 H 2.66744383 12.97101465 17.55299876 C 5.95182068 9.66627038 16.96057891 C 5.27889186 9.03782047 15.79958978 H 4.42540711 9.55908629 15.36560145 H 5.88986495 8.47753095 15.09092481 C 5.41237228 11.24541659 18.85884565 C 3.97658340 11.74755354 18.77457815 H 3.36704002 10.86045239 18.52935838 H 3.66914108 12.09848759 19.76727401 C 5.99644637 14.71108853 16.25955925 C 4.69351497 14.72439490 15.48471904 H 3.99970401 15.40449947 16.00493420 H 4.85026615 15.16918709 14.49010804 C 6.50715428 13.52394752 16.82123550 C 7.64386998 13.59141049 17.63605223 H 8.01104075 12.68934266 18.12160126 C 6.05999264 11.08326292 17.51085712 C 8.59543079 10.28506635 16.68654646 H 8.82448927 9.56703193 15.89882833 H 9.04683482 11.26748581 16.54940319 C 7.25724525 10.19328312 17.32962253 C 8.43788730 9.75763421 18.11036321 H 8.76693219 10.38954937 18.93370563 H 8.56934035 8.68925089 18.28072516 O 5.93206755 10.92499601 19.91428444 C 8.30322350 14.79882665 17.85954298 H 9.18642263 14.82569066 18.49764994 C 6.66741750 15.91800804 16.49202354 H 6.26813827 16.83715711 16.05783763 C 7.81996492 15.96827268 17.27247511 H 8.32779346 16.91877671 17.43605716 NAME = C11H12O6:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H12O6/c1-14-9(12)4-3-5(4)11(10(13)15-2)8(17-11)7-6(3)16-7/h3-8H,1-2H3/t3-,4-,5-,6+,7+,8+,11-/m0/s1 # SMILES : COC(=O)[C@H]1[C@H]2[C@@H]1[C@@]1(O[C@@H]1[C@H]1[C@@H]2O1)C(=O)OC # Smarts: Unknown # Reference code: UDAMOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 49.22413368 36.86052047 46.66775284 O 46.88834974 38.55677051 41.39315754 C 48.71460541 36.82452108 41.17671521 C 47.29026471 37.18905358 41.52058869 C 46.99496825 37.99811781 42.71824024 C 48.11477584 38.49031016 43.56721994 C 48.83379250 37.47669502 44.44719749 C 49.27790753 37.90221642 45.79900725 H 49.04363092 37.95542313 48.44773192 H 46.54723221 36.46183338 41.17770421 H 46.03173723 37.85650799 43.21994919 H 47.98348054 39.47666275 44.01370918 H 48.53978347 36.43304948 44.35230658 O 51.41518917 35.81919848 41.02794205 C 52.56777989 34.95403817 41.09055963 H 52.73068611 34.61475489 40.06433734 H 53.44128024 35.50531017 41.45901874 H 52.37564384 34.10272098 41.75541259 O 49.64056592 39.02358426 46.09978209 O 51.61880177 36.17478196 43.26328559 O 49.61418092 37.85009052 40.77380626 C 49.83096754 37.25033840 42.06785242 C 49.52901376 38.10831412 43.25084815 C 49.66278777 37.16382702 48.00791647 C 51.05217530 36.36942536 42.20671170 H 50.29072777 38.84539605 43.50540022 H 49.55181110 36.23126424 48.56764030 H 50.71025160 37.48929144 48.00418233 NAME = C19H13Cl2N5O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H13Cl2N5O2/c20-14-6-1-11(7-15(14)21)8-22-16-9-23-19-24-10-25-26(19)17(16)12-2-4-13(5-3-12)18(27)28/h1-7,9-10,22H,8H2,(H,27,28) # SMILES : OC(=O)c1ccc(cc1)c1c(NCc2ccc(c(c2)Cl)Cl)cnc2=[N]=C[N]n12 # Smarts: Unknown # Reference code: ABIZAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 29.09662794 29.08081011 23.48355273 C 29.20832243 28.76843133 25.18070034 C 28.55203505 27.65881172 25.71649565 H 27.96758695 27.02288591 25.05386400 O 33.79243965 29.61939302 23.42703106 H 34.26077667 30.38999081 23.05334965 H 31.21756228 25.95998753 25.15809090 C 32.57996601 27.59693287 24.87464194 H 32.27917391 27.76752258 23.84324759 N 30.76113311 21.99753297 27.35575319 C 31.60694358 22.28581116 26.34682996 H 31.91114180 21.55481186 25.60331443 C 31.58735425 25.41107547 27.77451621 N 29.97235118 23.46825576 29.11166656 O 34.98673958 30.32689924 25.21340246 C 30.88860895 25.72221980 28.94311988 C 30.10202057 24.70452852 29.55572498 H 29.56066114 24.95800516 30.47125201 N 32.08166085 23.54275138 26.28586409 N 31.47786420 24.10992938 27.35424075 C 30.67019753 23.16144789 28.00884991 N 30.89633007 27.00439495 29.53321151 H 31.68073231 27.55249912 29.18160544 C 32.33303188 26.38479592 26.95787363 C 31.98203902 26.58499770 25.61395309 C 33.54998003 28.42136246 25.46204191 C 33.93332846 28.20075682 26.78975965 H 34.70519259 28.83399311 27.22456011 C 33.33316765 27.18872506 27.53008383 H 33.66273826 26.99976527 28.55276180 C 34.19159875 29.54499680 24.72757583 C 29.65367423 27.80066590 29.36705021 H 28.81209898 27.21584495 29.75927602 H 29.75361039 28.69301566 29.99875004 C 29.41240222 28.18356177 27.92401743 C 30.05267741 29.30287733 27.38382126 H 30.65073798 29.95794519 28.01770837 C 29.95758088 29.60240999 26.02563767 C 28.65410090 27.36894413 27.07392922 H 28.14189232 26.49285137 27.47248811 NAME = C10H12N2S2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12N2S2/c1-8-3-5-9(6-4-8)7-11-12-10(13)14-2/h3-7H,1-2H3,(H,12,13)/b11-7+ # SMILES : CSC(=S)N/N=C/c1ccc(cc1)C # Smarts: Unknown # Reference code: UDAQIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.55940536 45.77079921 47.86911534 C 39.08981266 47.09666477 47.95901243 H 39.43656570 47.83018201 47.23215199 C 38.20011887 47.45840510 48.95839968 H 37.84758161 48.49002548 49.01216825 C 37.73988794 46.52565918 49.90676895 C 38.20949431 45.21063982 49.81349197 H 37.86954733 44.46711957 50.53586348 C 39.10385290 44.83634290 48.81311076 C 36.77226259 46.93869138 50.98141341 H 36.52973437 46.10297625 51.64871820 H 35.83141537 47.30836509 50.54796216 H 37.18294065 47.75358383 51.59508521 C 40.49105426 45.34648885 46.83911031 S 41.76848479 48.12097121 44.12973345 S 43.38808263 45.80894667 42.93553089 C 42.33632708 46.45558300 44.04088496 C 42.63968819 48.84980661 42.72609616 H 43.72447194 48.77797473 42.85681654 H 42.32878651 49.90194055 42.72029925 H 42.34803808 48.36540886 41.78837644 N 40.94424597 46.16142137 45.94342733 N 41.80334799 45.67305152 45.02931101 H 42.09533375 44.68985394 45.03239379 H 40.80253518 44.28770474 46.84827789 NAME = C21H26N2(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H26N2/c1-15(18-14-8-10-16-9-4-7-13-19(16)18)23(3)20-21(2,22-20)17-11-5-6-12-17/h4,7-10,13-15,17H,5-6,11-12H2,1-3H3/t15-,21+/m1/s1 # SMILES : CN([C]1[N][C@@]1(C)C1CCCC1)[C@@H](c1cccc2c1cccc2)C # Smarts: Unknown # Reference code: ABULEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.69996119 29.83840270 23.37201682 C 30.85123349 29.12928622 24.25112027 C 31.38481621 28.40937675 25.29353967 C 32.78887127 28.36209599 25.49129470 C 33.35202286 27.61959017 26.56124784 H 31.24802636 30.40686010 22.56032185 H 29.77260154 29.16194186 24.09813501 H 30.73835554 27.86317176 25.98201189 H 32.96246981 30.24833580 20.70958576 H 32.67972471 27.08296065 27.23254851 C 33.34038500 31.10427842 21.28348474 H 33.17335878 32.19264898 24.88985788 H 32.94439908 33.16998774 23.41454031 H 32.50964489 31.80623261 21.43508500 C 33.97297693 30.64136756 22.59867325 C 34.71505835 27.57197673 26.75219266 C 35.57109901 28.26399489 25.86790611 C 35.05806967 28.99515127 24.81660905 C 33.65613830 29.07515687 24.59353915 H 34.84427788 30.02307673 22.33662621 H 36.65068441 28.21842573 26.01209808 H 35.75312356 29.50997180 24.15461802 H 35.13461394 26.99810269 27.57841784 N 36.93662434 31.41206372 22.83151509 N 34.55052010 31.79163177 23.33373568 C 37.04312011 32.69225890 23.72163498 C 35.87594216 31.95646731 23.30509525 C 37.61880015 32.49216027 25.10958010 C 37.44696233 33.98604258 23.02230133 C 38.93286757 33.99406389 22.54944390 C 38.95007623 34.72988738 21.18387160 C 37.54589674 35.34381747 21.02963851 C 36.64177207 34.34904330 21.76307160 C 33.69679174 32.70618114 24.07014894 H 37.31227467 34.80329868 23.75348070 H 37.27006766 31.54862684 25.54675475 H 37.33054651 33.31230458 25.78518985 H 38.71821302 32.46607319 25.07399287 H 39.57891136 34.48718729 23.28735635 H 39.29370501 32.96267479 22.44075049 H 39.74668851 35.48251222 21.11856709 H 39.12757733 34.00834401 20.37366869 H 37.26038077 35.49895678 19.98031657 H 37.50178379 36.32671603 21.52597841 H 36.49995179 33.44651128 21.14738280 H 35.64562663 34.75097990 21.99862705 H 34.32539058 33.49821004 24.48973989 H 34.10327969 31.61230707 20.68099862 NAME = C10H9NO:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 # SMILES : O=Cc1cn(c2c1cccc2)C # Smarts: Unknown # Reference code: ABUSIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.79433764 18.26770802 21.49845443 C 28.15857723 16.93932737 21.96531574 H 27.43477741 17.53438962 21.40911119 N 28.56931489 13.87497016 24.03951680 C 29.78812207 13.53462123 24.54929828 H 29.90315878 12.63963893 25.15393345 C 30.74765357 14.46846450 24.17559555 C 30.06224800 15.45630982 23.37521280 C 30.46150847 16.62724943 22.71524370 H 31.50080846 16.94687969 22.75671059 C 27.73495998 15.78046129 22.61162856 H 26.69372784 15.46214836 22.56865672 C 28.70174665 15.05453807 23.31019576 C 27.33251093 13.14205172 24.21645943 H 26.57876853 13.76682415 24.71558006 H 27.52328536 12.25952576 24.83492362 H 26.93289266 12.81416269 23.24668741 C 32.14320573 14.39650429 24.55453408 H 32.40133966 13.50834954 25.18891028 O 33.00983818 15.20469134 24.23971697 NAME = C4H3NO3:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C4H3NO3/c6-3-1-2-5-4(7)8-3/h1-2H,(H,5,7) # SMILES : O=c1cc[nH]c(=O)o1 # Smarts: Unknown # Reference code: QARVOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.57815183 22.07419220 20.32286171 N 7.82575185 20.96200503 20.58262223 C 7.48665410 20.54072509 21.86895999 O 7.96566157 21.32960721 22.87551879 O 6.82230762 19.55714089 22.08336529 H 8.76574581 22.28346076 19.27109241 C 8.76391299 22.51661723 22.69761385 C 9.05119144 22.85355931 21.32184674 H 9.64853429 23.73751278 21.12608479 O 9.10234755 23.09373339 23.69622586 NAME = C23H19NO2(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H19NO2/c1-16(25)24-20-15-9-8-14-19(20)21(22(24)17-10-4-2-5-11-17)23(26)18-12-6-3-7-13-18/h2-15,21-22H,1H3/t21-,22+/m1/s1 # SMILES : O=C([C@H]1[C@H](c2ccccc2)N(c2c1cccc2)C(=O)C)c1ccccc1 # Smarts: Unknown # Reference code: ACUYEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.22580961 40.71702156 37.37476948 C 45.58489118 43.16013220 37.67396632 C 44.99919810 41.88952354 37.72083154 C 43.66962443 41.71187269 37.33673080 C 42.91051136 42.79962871 36.90118993 H 41.87377641 42.65735800 36.59690912 C 43.48962178 44.06886570 36.84793661 H 42.90811895 44.92176491 36.49774585 C 44.81933608 44.24552985 37.23047776 H 45.27421367 45.23661088 37.17764662 H 45.91435275 45.80153730 44.10943352 N 47.89758165 42.23430402 37.93560928 O 49.09021666 40.83408915 36.57691592 C 48.18576816 41.62537190 39.17128016 C 48.84130704 40.41722232 39.42740460 H 49.22669272 39.82059449 38.60745869 C 48.97840167 40.01755330 40.75997682 H 49.48579379 39.07736228 40.97603861 C 48.39204491 41.83605295 36.70181589 H 48.48427938 42.27608280 34.63100534 C 48.47933109 40.78947099 41.81063571 H 48.59634907 40.45333347 42.84020190 C 47.83189790 42.00077701 41.54351395 O 48.76175208 45.31848016 39.15148404 C 47.00922684 43.40128579 38.13545689 H 47.43131465 44.26781103 37.61005913 C 47.07642283 43.68011943 39.66096199 H 46.06687420 43.85203986 40.05561712 C 47.68804915 42.41173842 40.22425215 C 48.03204252 42.71736720 35.52270252 H 46.94528435 42.79035426 35.38223039 H 48.41917452 43.73772049 35.65540246 C 47.97740158 44.88693498 39.98450427 C 47.90164449 45.48777728 41.35163230 H 49.82400751 46.40957479 41.10232792 H 47.45656954 42.61417849 42.36176329 C 46.80122344 45.31733172 42.20655316 H 45.94598273 44.71833799 41.89698640 C 46.77897620 45.93014904 43.45876389 C 47.86140063 46.70549758 43.87683684 H 47.84632925 47.17727694 44.85932195 C 48.96376980 46.87754442 43.03388591 H 49.81125185 47.48005081 43.36023672 C 48.97966426 46.28070194 41.77823547 NAME = C6H6F4O4S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H6F4O4S/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-6H/t1-,2+,3+,4-,5-,6+ # SMILES : F[C@@H]1[C@H]2OS(=O)(=O)O[C@H]2[C@@H]([C@H]([C@H]1F)F)F # Smarts: Unknown # Reference code: ADARII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 110, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 28.89482086 50.23587202 34.02684983 F 30.72049937 50.48252225 37.79505496 O 28.78231750 48.15770807 37.87897585 O 27.96075994 47.89764790 35.59945611 O 29.97699745 46.58197850 36.38345922 O 27.67651490 45.99594264 37.16789398 C 27.91348589 49.25048759 37.52393329 C 27.95506664 49.28908547 35.98434589 C 29.15250662 50.03695379 35.38431349 H 26.88863759 49.03411457 37.86608320 H 27.03001902 49.71394409 35.57264588 H 30.07451410 49.44222500 35.46239544 H 28.65440466 50.27730815 39.27615499 F 30.42509317 52.05109637 35.49583685 F 27.30516918 51.40782244 38.24525782 C 29.34038855 51.38935276 36.06215633 C 29.56719824 51.23365443 37.56192399 C 28.39070623 50.51858334 38.23647591 H 28.44817065 52.01827168 35.90074487 H 29.70807310 52.22270482 38.02274189 NAME = C16H22N2O5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H22N2O5/c1-10(17-15(21)23-16(2,3)4)13(19)18-12-8-6-11(7-9-12)14(20)22-5/h6-10H,1-5H3,(H,17,21)(H,18,19)/t10-/m0/s1 # SMILES : COC(=O)c1ccc(cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C # Smarts: Unknown # Reference code: ADAWOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.38358249 19.22576335 17.81005665 H 20.86330405 20.98668751 21.46033773 O 22.51591862 19.80915641 20.30995705 N 22.63261485 20.13510291 24.60556920 O 23.91577810 20.38648862 22.05276838 C 21.57459316 20.99453598 24.42150472 C 22.67021290 18.38585123 18.45547849 H 21.75792051 17.87016707 18.78107888 H 23.27234067 17.68453658 17.86411789 C 23.47380659 18.87876482 19.65850876 C 22.82671623 20.42153782 21.47477043 N 21.74711546 21.10951515 21.94130559 C 22.78261633 19.09900864 25.53206838 C 24.71909150 19.64294803 19.20532165 H 24.43621160 20.49937517 18.57936059 H 25.35538239 18.97931650 18.60441606 H 25.30018134 20.00452140 20.05938651 C 23.92117628 18.28170126 25.39299806 H 24.62447707 18.48161031 24.58297794 C 23.80433816 17.72011210 20.60191167 H 24.39845445 18.05360274 21.45860186 H 24.37954482 16.96032050 20.05623168 H 22.88381016 17.24774537 20.96931900 H 23.35655414 20.19192009 23.87743349 O 24.56940801 15.15208129 28.03262197 C 24.80793174 14.06244324 28.94060826 H 24.90559486 14.42893148 29.97034334 H 23.98607749 13.33634520 28.90093552 O 22.67193003 15.59938786 29.19557066 C 21.87304651 18.84333636 26.57401533 H 20.99465380 19.47163830 26.68374717 C 22.11313335 17.78783395 27.44478489 H 21.41667449 17.57854722 28.25575468 C 23.24393575 16.97050026 27.31064311 C 23.43073047 15.86334044 28.27959233 C 24.14899539 17.23253905 26.26959256 H 25.03184582 16.60777422 26.15167063 H 19.72259210 22.59281168 23.05831265 C 21.77870266 21.90026645 23.17113286 H 22.78860893 22.33421680 23.23457588 C 20.73774650 23.00723906 23.11446804 H 20.91649438 23.65096158 22.24443876 H 20.78339004 23.61831324 24.02258040 H 25.74267858 13.60313503 28.60639478 NAME = C22H18N2(3):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H18N2/c1-16-10-8-9-15-19(16)22-23-20(17-11-4-2-5-12-17)21(24-22)18-13-6-3-7-14-18/h2-15H,1H3,(H,23,24) # SMILES : Cc1ccccc1c1nc(c([nH]1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ADELEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.56273109 37.49719092 30.49642437 C 26.56097361 38.55705919 29.69668916 C 27.72365031 36.80453580 30.24238210 C 28.45333983 37.44919331 29.23760336 C 23.66621781 38.04296081 30.37865782 H 22.56996207 38.05691813 30.41593646 H 23.98646008 37.23537107 29.70687974 H 24.05219553 37.77530499 31.37069036 C 28.04331696 35.59773331 31.01439837 C 29.36357760 35.23759167 31.33382883 C 27.26102084 33.63983186 32.22737265 C 26.99529755 34.78715214 31.48353052 H 25.97024231 35.07763557 31.25693987 C 29.68646680 37.14408815 28.51269616 C 30.59552601 38.16515946 28.17753336 C 31.14578643 35.54758273 27.40111091 H 31.35359158 34.52225324 27.09512580 C 29.97947128 35.82912794 28.10658779 H 29.27906056 35.02972557 28.34413098 C 28.57816678 33.28080879 32.52282019 H 28.78610634 32.38335328 33.10534515 H 26.43493225 33.02118434 32.57903305 H 27.88952053 39.18582437 28.15087246 C 25.55131096 39.61209460 29.61288418 C 24.18756336 39.38008307 29.92921733 C 23.29310306 40.44997447 29.79965652 H 22.24205742 40.27519831 30.03473011 C 23.69741933 41.71528706 29.37665526 H 22.96815081 42.52049024 29.28970258 C 25.03949933 41.94062162 29.07259225 H 25.37944082 42.92592731 28.75488698 C 25.94988093 40.89679152 29.19583568 H 27.00515778 41.09194248 28.99932416 H 30.40504126 39.18698198 28.50914272 H 30.18938371 35.87082968 31.01182380 C 29.62670378 34.08815325 32.07618548 H 30.65749510 33.82812044 32.31801218 C 31.75704577 37.88071069 27.46121205 H 32.45062191 38.68542946 27.21703970 C 32.03959040 36.57042316 27.07246010 H 32.94989685 36.34691825 26.51685010 NAME = C8H8N4S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12) # SMILES : NC(=Nc1nc2c(s1)cccc2)N # Smarts: Unknown # Reference code: UNUCEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 56.40041152 58.32580737 66.47457764 H 56.83918846 58.45668555 65.55031617 H 55.76770025 57.55428383 66.64280667 C 59.18069348 59.84519330 63.97728711 C 59.02973665 59.57761860 62.60901541 H 58.17600056 58.99184086 62.26965825 C 59.97416587 60.06688965 61.71185087 H 59.86124502 59.86131859 60.64755756 C 58.73071801 59.83350768 66.16600345 N 58.16837959 59.62987558 67.38008791 N 56.65349839 58.61279174 68.77774861 H 57.10441016 59.18698587 69.48127337 H 55.66002014 58.46713573 68.91531123 C 57.09385449 58.87533648 67.50024182 S 60.22941302 60.78758474 66.14284627 C 61.07055213 60.82209740 62.15684976 H 61.79833449 61.19568777 61.43716665 C 61.24108109 61.10147898 63.51220405 C 60.29588944 60.61162184 64.41493955 H 62.09277407 61.68762904 63.85543682 NAME = C25H16O2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C25H16O2/c1-2-8-18-17(7-1)13-14-24-21(18)15-16-25(27-24)22-11-5-3-9-19(22)20-10-4-6-12-23(20)26-25/h1-16H/t25-/m1/s1 # SMILES : c1ccc2c(c1)[C@]1(C=Cc3c(O1)ccc1c3cccc1)Oc1c2cccc1 # Smarts: Unknown # Reference code: ADISUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.24130235 17.12879560 30.00784323 C 19.40079863 16.73020230 28.91530728 C 18.55856038 15.59055000 28.96617774 H 18.54236444 14.96898378 29.86017693 C 17.76187262 15.24095069 27.89419320 H 17.12524370 14.35860489 27.96096612 C 17.76833837 16.01083760 26.71149269 H 17.13644580 15.72431328 25.87129152 C 18.58071710 17.12124536 26.62572008 H 18.59956844 17.72328696 25.71583564 C 19.40906575 17.50746367 27.70865270 C 20.24945364 18.64957410 27.62415526 H 20.24712383 19.23578481 26.70432870 C 21.06509054 18.24311744 29.84975783 H 20.73548115 18.72714514 33.96371805 C 21.16620080 16.81839073 32.23665539 H 21.18543199 16.35164122 33.21915457 H 19.49999093 15.73886304 31.53850100 O 23.35241543 16.98587874 31.42956094 O 21.86809653 18.69921638 30.85507902 C 24.56867575 17.60151191 31.27066100 C 25.43042614 17.05991990 30.31619576 H 25.09153984 16.20704509 29.72980801 C 26.68769704 17.62570637 30.12752082 H 27.35932640 17.20971314 29.37688428 C 27.07867022 18.73512613 30.88535918 H 28.05410804 19.19257470 30.72471658 C 21.06293671 19.01446412 28.66934815 H 21.71771194 19.88287001 28.61473960 C 26.21688602 19.25792999 31.84328907 H 26.52782337 20.12719960 32.42207897 C 24.94997229 18.69420456 32.07121669 C 24.01710128 19.14396404 33.10516128 C 24.39106569 19.99302975 34.16162648 H 25.42128121 20.33813436 34.23823875 C 23.46889973 20.38504095 35.12535536 H 23.78192378 21.04338995 35.93570875 C 22.14847202 19.93128649 35.06234128 H 21.42314550 20.23973267 35.81447504 C 21.76530031 19.07872302 34.03009160 C 22.68752262 18.67991183 33.06073589 C 22.25668431 17.79266164 31.91516772 NAME = C2H2F2:GW5000.v0 # Number of atoms: 6 # Common name: Unknown # InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1- # SMILES : F/C=C\F # Smarts: Unknown # Reference code: GAFLAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.96652105 20.15896591 17.18204459 F 11.97910121 22.80630453 19.23003465 F 11.97910121 20.01569547 19.23003465 C 11.97218862 22.07674257 18.09887980 C 11.97218862 20.74525743 18.09887980 NAME = C18H22ClN5S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H22ClN5S/c19-14-3-1-2-4-15(14)21-18(25)22-17(20)24-23-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13H,5-9H2,(H4,20,21,22,24,25)/b23-16-/t10-,11+,12-,13+ # SMILES : N/C(=N/C(=S)Nc1ccccc1Cl)/N/N=C/1\[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 # Smarts: Unknown # Reference code: ADUZEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.35626178 30.10238005 18.19916776 H 29.71189635 30.44522606 16.50099197 C 31.28639431 31.06203535 17.87608746 H 30.88083019 32.07827319 17.99685223 C 30.72568777 28.67892506 17.27749167 H 29.91999413 27.99456463 16.97041664 C 32.39032156 31.07383505 16.80457245 H 33.19523197 31.76862180 17.08898467 H 31.98847702 31.42131543 15.83969745 C 31.88350080 30.58991393 19.21297572 C 31.32013734 28.19835278 18.61287655 H 31.71423559 27.17554235 18.51589266 C 31.82849763 28.68731614 16.20466195 H 31.42188757 29.01637540 15.23532792 H 32.23163182 27.67347564 16.05929913 C 32.45131588 29.15733708 19.05918319 C 32.96337440 29.64644989 16.63762989 H 32.67961137 31.27372715 19.54396645 H 31.11425899 30.58718112 20.00076545 H 30.54464800 28.17084924 19.39404212 H 32.86085314 28.82009299 20.02030901 Cl 37.75482961 25.39450171 25.15996902 N 37.18723155 26.84339501 22.66448765 H 36.62151316 26.61366659 23.48010033 C 38.54247599 26.55415630 22.80543060 C 41.26134265 25.91393567 23.29227585 H 42.30450890 25.66452251 23.48074759 C 40.28213780 25.54983710 24.21559234 H 40.54114991 25.01778241 25.12919502 C 38.95007349 25.86503357 23.97376348 N 34.74239787 28.85836651 18.04461522 N 37.31087052 28.26134798 18.29937612 H 36.86442380 28.49807715 17.42087623 H 38.23058061 27.84584451 18.32541472 H 33.78195139 29.63757203 15.90542635 C 33.49585063 29.18310948 17.96807728 S 34.76268191 27.54368260 22.03064943 N 35.21575917 28.42322644 19.25723509 H 34.64690524 28.25309504 20.12826495 N 37.07732106 27.59629416 20.48605373 C 36.51352494 28.07874459 19.37896766 C 36.42308339 27.34890462 21.63090510 C 39.55185287 26.91923614 21.89440196 H 39.25585719 27.45501856 20.99951096 C 40.88437412 26.59991276 22.13769901 H 41.63898980 26.89929046 21.41045493 NAME = C22H24O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H24O3/c1-23-21-7-6-17-12-19-10-15-4-2-3-5-16(15)11-20(13-18(17)14-21)22(19)24-8-9-25-22/h2-7,14,19-20H,8-13H2,1H3/t19-,20+/m0/s1 # SMILES : COc1ccc2c(c1)C[C@H]1Cc3c(C[C@@H](C2)C21OCCO2)cccc3 # Smarts: Unknown # Reference code: AFAZUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.24127567 26.58145004 32.76975653 C 25.49910724 29.17953318 31.79596059 H 26.18700434 29.89372871 31.32022329 H 25.43497075 28.32095378 31.10875319 C 24.10224680 29.84287423 31.82343702 H 23.91887574 30.19523296 30.79591903 C 22.96947240 28.83758676 32.04372346 O 23.04932525 27.85513466 30.99958746 C 21.71856253 27.42340423 30.71864624 H 21.63845722 27.27728361 29.63379537 H 21.49658143 26.46545735 31.21846585 C 20.81865614 28.56533518 31.24566676 H 20.10882615 28.20600481 32.00952958 H 20.25154055 29.06757933 30.45111480 O 21.72844549 29.51758442 31.79638341 C 25.47870153 27.84446884 33.98534910 C 26.09615565 27.51603957 35.18922535 H 25.60854312 26.83512080 35.88758213 C 24.14292774 27.21478832 33.66616310 H 23.88216308 26.53727800 34.49195714 C 22.93208231 28.14606480 33.42541628 H 22.06375078 27.46682248 33.37349928 C 22.59489012 29.12103785 34.57651521 H 22.27809990 28.51742663 35.43962366 H 21.70474173 29.68838919 34.25912676 C 23.65531878 30.08562947 35.05489450 C 23.99501406 30.08630717 36.41297156 H 23.50644008 29.36802078 37.07386295 C 24.94392017 30.96211321 36.93578837 H 25.18926811 30.93220323 37.99736493 C 24.29881941 30.99807004 34.19257803 C 23.97809797 31.09810589 32.71796316 H 22.95102786 31.47756955 32.59485011 H 24.63503591 31.86697664 32.28575956 C 25.57939533 31.86366907 36.08490998 H 26.33065182 32.55388363 36.46911320 C 25.25295759 31.87035098 34.73047343 H 25.75966711 32.56697244 34.06004882 H 27.84206922 29.98696359 32.81919324 C 27.32795898 28.06683936 35.55943174 C 27.96955934 28.95339685 34.69262830 H 28.92623420 29.40574971 34.94349931 C 27.34802557 29.27723943 33.48531633 O 27.80438541 27.68455200 36.78599010 C 29.02812954 28.26259138 37.22141690 H 28.95426482 29.36001052 37.29226822 H 29.21816491 27.84775668 38.21656833 H 29.86407515 27.99826661 36.55328353 NAME = C16H20N2O4(3):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H20N2O4/c19-9-3-7-17-11-13-15(18-8-4-10-20)12-5-1-2-6-14(12)22-16(13)21/h1-2,5-6,11,18-20H,3-4,7-10H2/b17-11+ # SMILES : OCCC/N=C/c1c(=O)oc2c(c1NCCCO)cccc2 # Smarts: Unknown # Reference code: AFEJEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.98582141 30.85561595 37.49803076 O 28.87912558 30.70395841 37.02276275 C 30.35139964 31.69705085 38.61693292 C 29.24585127 32.36848328 39.26311744 H 28.25722544 32.17387314 38.81973739 N 29.37733877 33.13659249 40.29661191 C 27.99955237 33.19320788 42.33632743 H 28.91211636 33.38259331 42.92103091 C 27.67489786 31.71044158 42.42100765 H 27.65457539 31.39846595 43.47937190 H 28.46001876 31.12010301 41.91546686 O 26.40272242 31.49217203 41.79388472 H 26.25851401 30.53749148 41.72263931 C 31.68135540 31.76606958 39.09385909 H 31.02299064 32.96322559 40.53142548 H 30.75130464 31.27923246 42.31052817 C 28.18558782 33.70513138 40.89960587 H 28.30864502 34.79924005 40.93149724 H 27.28379957 33.48259076 40.30251450 H 27.18453149 33.76109095 42.81043861 C 35.03705893 30.53402544 37.77905277 H 36.10177087 30.68342130 37.95223332 C 34.60026685 29.64922723 36.78515363 H 35.32298662 29.09025469 36.19136753 C 33.24369100 29.50455098 36.53275652 H 32.87139482 28.85520564 35.74210220 C 32.31344595 30.22795423 37.28725107 C 32.72156346 31.07294660 38.34299515 C 34.11077356 31.23289683 38.53969956 H 34.47318107 31.94009790 39.27928130 N 31.91136254 32.49300288 40.20396791 C 32.99429284 32.40540946 41.17263683 H 33.48176972 31.42110496 41.10942108 H 33.76846050 33.16521298 40.97196792 C 32.43221130 32.61936530 42.58328709 H 33.27631218 32.74760222 43.27949764 C 31.53875670 31.46888892 43.05155595 H 32.13251607 30.54050828 43.14267559 O 30.84492368 31.75412912 44.26792825 H 31.49907968 31.85950056 44.97583729 H 31.85231051 33.55507101 42.61163271 NAME = C22H19N2P(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H19N2P/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)17-24-21-15-7-9-18-10-8-16-23-22(18)21/h1-16,24H,17H2 # SMILES : c1ccc(cc1)P(c1ccccc1)CNc1cccc2c1nccc2 # Smarts: Unknown # Reference code: AFUJEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.14733086 51.11978245 49.00713561 C 45.25474042 50.49113806 48.21916662 H 45.41662512 49.44858439 48.49451804 C 44.06630944 50.87294283 47.59416734 H 43.29888531 50.12972835 47.37776162 H 42.94371174 52.51631686 46.75442684 P 47.26478578 54.14617405 48.44214186 C 46.05376071 52.78937873 48.15204237 C 43.86772400 52.20974813 47.24498899 C 44.85770118 53.15516084 47.51342195 H 44.70886735 54.19666944 47.22395118 C 48.91179763 53.17393776 48.51575582 H 49.04597879 52.69826778 47.53252627 N 50.03851725 53.99834521 48.84768245 C 50.58006995 54.95940080 48.03634387 C 50.34226339 55.08020956 46.66841937 H 49.64458656 54.40827759 46.17208528 C 50.99189912 56.07510380 45.91161620 H 50.78176801 56.13308602 44.84329998 C 51.87335669 56.97043368 46.48335496 C 51.47682211 55.89806612 48.66491772 C 47.08810035 54.48719503 50.24168603 C 47.82359161 55.57541183 50.74477256 H 48.42626008 56.18182504 50.06712655 C 47.78781423 55.89149533 52.10265854 H 48.37652195 56.72961039 52.47615109 C 46.99061153 55.14766551 52.97452922 H 46.95133814 55.40206385 54.03371314 C 46.23488686 54.08264088 52.48001971 H 45.60190096 53.50345581 53.15319591 C 46.28693290 53.74914815 51.12588029 H 45.69653956 52.91127693 50.75545346 H 48.84913149 52.37544564 49.26521914 H 50.25102940 54.15590251 49.83225565 N 51.64940180 55.78464339 50.00701314 H 52.36846517 57.73432880 45.88403140 C 52.12635061 56.89882928 47.87598381 C 52.99557321 57.78000587 48.56421590 H 53.51771699 58.55769469 48.00421642 C 53.16993148 57.65054123 49.92529564 H 53.83229365 58.31703096 50.47679053 C 52.46656955 56.63415559 50.60843947 H 52.57971601 56.51786618 51.68945584 NAME = C15H18N6O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H18N6O2/c22-14(20-12-4-1-6-16-10-12)18-8-3-9-19-15(23)21-13-5-2-7-17-11-13/h1-2,4-7,10-11H,3,8-9H2,(H2,18,20,22)(H2,19,21,23) # SMILES : O=C(Nc1cccnc1)NCCCNC(=O)Nc1cccnc1 # Smarts: Unknown # Reference code: AGOLOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.54636562 27.37088649 34.17447671 C 17.59518957 26.71614580 34.85108711 C 19.28819945 28.27872797 34.81922635 H 20.04807089 28.80174515 34.24384213 O 21.14697869 30.49221654 35.23674163 N 21.42783694 31.14037129 37.42069557 H 21.35200910 30.82092895 38.38049809 N 19.88072337 29.50077619 36.90383426 H 19.62336430 29.59787291 37.88057703 C 20.85114247 30.37850668 36.42071181 C 17.34200066 26.93943196 36.20526228 H 16.55772541 26.38774331 36.72297352 C 18.11041571 27.87889461 36.87986427 H 17.93925409 28.07645689 37.94064838 C 19.11299225 28.57475027 36.18763723 C 22.58718146 33.20780180 38.08548071 H 21.64446964 33.77164832 38.01722406 C 22.53893519 32.02903444 37.11699192 H 22.39317036 32.36867278 36.08292213 C 29.74765866 31.34524097 40.94740809 H 30.72890581 30.92095002 40.73643001 C 28.92779643 31.78099562 39.91499985 H 29.25609057 31.70271320 38.87592663 H 23.49521103 31.47522052 37.13855848 O 25.05997500 33.70845845 40.23313863 N 28.09273680 31.97770982 42.56655094 N 26.86269342 32.73669508 39.14896150 H 27.27970703 32.61350295 38.23224351 N 25.07830410 33.59180255 37.94670350 H 25.47128505 33.12121859 37.14101141 C 29.28877868 31.46129392 42.26037926 H 29.90311058 31.12772052 43.09937937 C 27.66965760 32.32384702 40.21636708 C 27.29991756 32.40187997 41.57564051 H 26.33786391 32.82552108 41.85304006 C 25.61943794 33.36613696 39.19677230 C 23.74886589 34.17394876 37.81291768 H 23.68607035 35.01484898 38.51474318 H 23.67480207 34.58600008 36.79614852 H 22.67184626 32.85121519 39.12380245 NAME = C22H17P:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C22H17P/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-17H # SMILES : c1ccc(cc1)P(c1cccc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: AHOVEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 19.68843873 38.64649089 30.43848785 C 21.38153554 38.50267033 31.15650878 C 22.50440912 38.28108036 30.37610123 C 23.79759046 38.23339120 30.94299956 C 23.97081874 38.39560175 32.29828892 C 20.44311505 38.93078206 33.44013767 C 22.85502138 38.62352908 33.14387885 C 21.53923414 38.69233578 32.57097794 C 18.93913525 37.02116589 30.87524052 C 19.65033818 35.94038272 31.41432028 C 18.99459162 34.74830044 31.72740552 C 17.62424224 34.61712877 31.49762943 C 16.90669894 35.68874072 30.96057434 C 17.55789975 36.88489156 30.66312277 C 20.01445497 38.44233403 28.63921425 C 20.01210302 37.21022577 27.96977854 C 20.25639093 37.15211272 26.59669185 C 20.51471042 38.32023644 25.87713514 C 20.51857818 39.55238860 26.53485800 C 20.25877602 39.61301246 27.90352041 H 22.39695908 38.13469907 29.30229499 H 24.65684420 38.05671587 30.29567114 H 24.96652150 38.34962605 32.74198704 H 19.43934377 39.00149651 33.02012612 H 20.72224785 36.03013489 31.58900797 H 19.55978486 33.91702504 32.14986970 H 17.11475838 33.68488253 31.74154391 H 16.99206643 37.72643427 30.25930360 H 19.81854273 36.29219240 28.52403473 H 20.24823421 36.18783885 26.08766378 H 20.70626661 38.27153790 24.80516075 C 23.00924620 38.78452103 34.54520346 C 21.92017460 39.00655748 35.35902952 C 20.62607485 39.08439836 34.79799289 H 24.01346952 38.72819609 34.96844016 H 22.05394518 39.12712139 36.43401720 H 19.76706505 39.27000729 35.44268006 H 20.71288011 40.46962874 25.97856304 H 20.24458359 40.57784068 28.41335244 NAME = C19H19IO5:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H19IO5/c1-18(10-8-16(22)24-18)14-7-9-19(2,15(14)11-21)25-17(23)12-3-5-13(20)6-4-12/h3-6,8,10-11,14-15H,7,9H2,1-2H3/t14-,15+,18-,19-/m0/s1 # SMILES : O=C[C@@H]1[C@H](CC[C@]1(C)OC(=O)c1ccc(cc1)I)[C@]1(C)C=CC(=O)O1 # Smarts: Unknown # Reference code: AHUDEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.13942425 47.10231877 32.22799700 O 29.42844196 48.84224401 30.79523842 C 30.18876415 45.01903944 32.96818024 C 31.61387946 45.44777929 32.52833013 C 29.04262395 45.65092298 32.13580026 C 29.18555561 45.38554349 30.66213253 C 29.32402930 46.53587290 29.99630592 C 29.31200872 47.65289958 30.96790103 C 27.65356905 45.22837481 32.63080943 H 30.06457069 43.93067877 32.87148081 H 32.25801246 44.56089838 32.46100350 H 31.62865957 45.92351464 31.54118202 H 29.15883036 44.37798589 30.25096744 H 29.43659150 46.69604498 28.92868682 H 27.55767741 44.13595428 32.61226960 H 26.87737261 45.66953364 31.99435995 O 32.15052191 44.52803603 35.26007664 O 29.12555778 43.22281276 34.97474887 C 32.95763667 41.95477538 35.71258705 C 33.37677046 40.64897437 35.95727200 C 33.47179532 44.43775246 35.56100811 C 31.52335357 45.82554638 34.91960353 C 30.09799852 45.38482572 34.46976183 C 32.11765895 46.38898713 33.62511811 C 31.54695573 46.76435136 36.11768478 C 29.55034705 44.29152921 35.36191379 H 31.92144788 42.14349768 35.43851456 H 29.44867356 46.26493038 34.61835973 H 33.20723390 46.48125582 33.67726502 H 31.70000596 47.39630395 33.48154369 H 31.12748380 46.28334548 37.01109810 H 30.94897439 47.65748451 35.89468102 H 32.57141009 47.07788057 36.34325765 H 29.55116542 44.53350286 36.45311789 H 27.48524442 45.56815848 33.65948156 I 35.34650482 38.43946484 36.67897790 O 34.24086202 45.37997360 35.61474018 C 33.86230469 43.02118494 35.81677192 C 34.70817486 40.41161921 36.30820625 C 35.62308434 41.46283555 36.41675928 C 35.19347544 42.76302051 36.16954707 H 36.65846599 41.26964079 36.69073381 H 35.88646618 43.60004348 36.24624373 NAME = C19H25NS:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H25NS/c1-2-4-14(5-3-1)11-20-12-19(21-13-20)17-7-15-6-16(9-17)10-18(19)8-15/h1-5,15-18H,6-13H2/t15-,16+,17-,18+,19- # SMILES : c1ccc(cc1)CN1CS[C@@]2(C1)[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3 # Smarts: Unknown # Reference code: AHUZEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.53001456 40.50265685 39.26831942 C 44.96581399 42.89525507 39.11615399 C 42.60545704 43.45725811 38.39052467 H 40.58455141 43.98101758 37.85782522 H 44.18433978 39.66199476 38.65272533 H 43.73867234 40.79424610 39.96737647 H 42.86553405 43.10351378 37.39247144 C 43.57136171 43.40121177 39.40466142 C 43.22444823 43.83019937 40.68976218 C 41.94331480 44.31772601 40.95950842 C 40.99103883 44.37516724 39.94230518 C 41.32603924 43.94118913 38.65624810 H 43.96646608 43.77587228 41.48841208 H 41.68835868 44.64571962 41.96741154 H 39.98940430 44.75194333 40.14953109 H 49.37467450 38.95377559 36.66761852 H 48.30450383 40.31391433 36.33154359 S 46.02824837 39.95115088 40.23434782 C 46.21307300 41.18550498 37.84196704 C 47.18161216 40.51879780 38.88399561 C 47.93799632 39.31842551 38.25464385 C 48.78395227 38.59438123 39.31577924 C 49.81779991 39.56642391 39.91055540 C 50.75130960 40.06050005 38.79130093 C 49.92149208 40.78483388 37.71634285 C 49.19875503 41.98225119 38.35578563 C 48.24676990 41.49137995 39.46778638 C 49.08537765 40.76605064 40.53800861 C 48.87531029 39.81871634 37.13259053 H 47.19149001 38.62334103 37.83860354 H 50.40608280 39.05009651 40.68481405 H 50.58412334 41.14031042 36.91188811 H 47.73601324 42.35067284 39.92532068 H 46.67653544 42.04747323 37.34755283 H 45.99543442 40.43656053 37.06304713 H 49.29429612 37.73289471 38.85573937 H 48.12811992 38.19664947 40.10439916 H 51.29129530 39.21006291 38.34453443 H 51.51333108 40.74235106 39.20230344 H 48.65599798 42.55397182 37.58771692 H 49.93148425 42.67818793 38.79461700 H 48.43338063 40.43266201 41.35995445 H 49.81230788 41.46960000 40.97435834 H 45.53903007 42.86414819 40.06253650 H 45.48598405 43.59825236 38.44757109 NAME = C19H20N2O2S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H20N2O2S/c1-21(16-10-6-3-7-11-16)18(24)19(12-13-23-14-19)20-17(22)15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,20,22)/t19-/m1/s1 # SMILES : O=C(c1ccccc1)N[C@@]1(CCOC1)C(=S)N(c1ccccc1)C # Smarts: Unknown # Reference code: AJABOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.76828481 22.49599047 25.78712748 H 37.67353065 18.82639502 27.69168926 H 36.90691052 20.08409764 29.70022191 H 37.53414398 24.77689459 26.76139697 S 44.82010769 23.12044772 24.58254589 O 42.14266202 20.42180993 26.57311331 O 44.04780259 24.05515902 28.96052025 N 42.18908112 23.20384055 24.72260144 N 42.09960438 22.50185244 27.51437125 C 43.36896486 23.11880617 25.40120509 C 43.34617243 23.01416345 26.94944569 C 41.60819110 21.24204760 27.32150316 C 40.93496004 23.62687218 25.27943957 C 38.61331585 23.18366946 25.77994969 C 39.82893131 22.76962487 25.24315557 C 42.20781050 23.10602890 23.26019101 C 43.64190701 24.36930484 27.63526774 C 44.66060926 22.74286483 28.95277938 C 44.52747253 22.19502430 27.52985650 C 40.32502219 20.94265061 28.04590284 C 39.52085659 19.92142633 27.52425624 C 38.29530923 19.61744981 28.11103065 C 39.89515577 21.63472941 29.18644589 H 41.53281741 23.15353916 28.04371978 H 39.94705842 21.76334749 24.84285435 H 39.88281510 19.37945196 26.65116761 H 41.17435287 23.01456045 22.91162834 H 42.79949589 22.23492340 22.95614674 H 42.66991152 23.99948224 22.81478068 H 45.71347401 22.83241242 29.25997029 H 44.31868869 21.12169118 27.48565459 H 45.41707584 22.40109856 26.92646998 C 38.67156335 21.32488805 29.77950167 H 38.35106601 21.86263492 30.67162496 H 40.52270233 22.40158064 29.64305929 H 44.13204681 22.12855495 29.69736071 C 40.79543033 24.92335486 25.78528443 C 39.57442884 25.33167460 26.32484493 C 38.48465578 24.46011272 26.33371952 H 41.64315997 25.60627330 25.74599211 H 39.47367873 26.33949729 26.72746960 H 42.76193496 25.02439471 27.69964558 H 44.43417363 24.88412069 27.06474931 NAME = C7H8N4:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H8N4/c1-5-4-7-9-3-2-6(8)11(7)10-5/h2-4H,8H2,1H3 # SMILES : Cc1nn2c(c1)nccc2N # Smarts: Unknown # Reference code: QEKSOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.44366063 34.10746893 35.26768167 N 22.87399087 29.55044153 37.48741099 N 23.15390648 30.71348803 36.85286955 N 22.19520586 32.85605504 36.31977599 C 22.09542349 31.63946350 36.88924721 C 21.61194924 29.72437172 37.94101541 C 20.95282580 28.62572896 38.70688100 C 23.35586040 33.12088263 35.72970485 C 21.08793708 30.98456701 37.60112912 H 20.03973886 28.28251369 38.20111789 H 20.66285547 28.96146507 39.71206743 H 20.11001183 31.38622702 37.83473993 H 25.37123227 32.52895266 35.14849190 N 25.25467568 29.97912975 36.24741757 C 24.34311134 30.98400620 36.24114166 C 24.45439220 32.24121316 35.65761706 H 26.21892078 30.18622563 36.03143952 H 25.04571344 29.19519737 36.85902206 NAME = C7H15NPS:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C7H15NPS/c10-9-5-1-3-8(7-9)4-2-6-9/h9H,1-7H2 # SMILES : [S][P@]12CCCN(C2)CCC1 # Smarts: Unknown # Reference code: AJAVOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 51.34281640 50.29938503 36.08268471 H 50.23759593 51.26300253 35.09816385 C 52.33798653 51.58360620 34.64593262 H 52.44874308 50.70843298 33.98524396 H 52.06298390 52.41912728 33.98943665 C 52.18395053 52.23489884 37.66323882 H 52.43361749 51.21179660 37.98086123 N 51.03546564 52.22651442 36.76344674 C 52.90060903 54.58870133 36.30311465 H 52.91673360 55.17246510 37.23703684 C 51.47840833 54.52757429 35.71425880 H 51.52765101 54.24891672 34.65377285 H 51.03910767 55.53812605 35.73752177 C 50.53135158 53.56767812 36.46628116 H 49.59663046 53.45788819 35.89646931 H 50.25848889 54.02041810 37.43425537 H 51.96326165 52.82336517 38.56598719 C 53.69283341 51.87468854 35.31894581 H 54.14871448 50.94968003 35.70593649 H 54.41772416 52.30202977 34.61240784 H 53.60584534 55.08232594 35.62027326 P 53.64130482 52.97365931 36.79996443 S 55.33889926 53.12375436 37.75290826 NAME = C16H26O5S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C16H26O5S/c1-9(2)12-6-5-10(3)7-13(12)20-15(18)16-21-14(8-22-16)19-11(4)17/h9-10,12-14,16H,5-8H2,1-4H3/t10-,12+,13-,14-,16-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]1SC[C@@H](O1)OC(=O)C)C(C)C # Smarts: Unknown # Reference code: AJEXUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.69304524 59.63148558 43.16975396 S 42.69997402 58.26682396 44.90252200 O 42.56327579 61.05554722 46.56549000 C 41.42419617 62.60993799 47.92719549 H 41.36836160 61.80872589 48.67320594 H 40.47574805 62.60649613 47.37233508 H 41.55372466 63.58095806 48.41198097 C 43.99102567 54.38166420 41.93223187 H 44.63679852 53.77810604 41.27790817 H 42.95123865 54.23223436 41.60762808 H 44.08509029 53.97139807 42.94704130 H 44.82106798 54.90623061 39.31329721 C 44.13532454 58.04851471 40.56461048 H 45.14938927 58.37520678 40.83450377 C 44.04686082 56.51837040 40.54418448 H 42.99188062 56.26845859 40.32535952 C 44.37685406 55.86642911 41.91267830 H 43.73299639 56.36878095 42.65177888 C 45.82863142 56.05947225 42.37188039 H 45.95698251 55.66167667 43.38801390 H 46.12117733 57.11730262 42.39910559 H 46.53831092 55.52593480 41.72319367 C 44.89784733 56.00108393 39.36932117 H 45.96075130 56.22569362 39.55657756 C 44.48400923 56.62102531 38.03188420 H 43.45446366 56.30886796 37.78243086 H 45.12674720 56.23815994 37.22428153 C 44.54574085 58.15406984 38.06339528 H 45.59899757 58.44181329 38.23691454 C 44.09706606 58.77865405 36.74117971 H 43.05017560 58.52191681 36.51952252 H 44.71167804 58.42112561 35.90327878 H 44.17229692 59.87468449 36.76820626 C 43.71715532 58.68359051 39.24323577 H 42.64895911 58.46926707 39.06870821 H 43.81531356 59.77675203 39.32153268 O 43.23007811 58.56036947 41.59807466 C 43.76700602 59.29115983 42.59604553 O 44.92781355 59.63117058 42.69675578 C 43.94889910 59.24415683 45.79808162 H 43.91534432 58.98584663 46.86072948 H 44.95192297 59.06142947 45.39464393 C 43.53727489 60.69369112 45.56556389 H 44.37339515 61.40107992 45.62340940 O 42.94792262 60.82542070 44.28731750 O 43.34578612 63.20264440 46.57862742 C 42.55531760 62.37132735 46.96381066 NAME = C16H21NO5(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H21NO5/c1-21-15(19)12-10-11(18)6-5-7-13(14(12)16(20)22-2)17-8-3-4-9-17/h10H,3-9H2,1-2H3/b12-10+,14-13- # SMILES : COC(=O)[C]1[C](CCCC(=O)C=C1C(=O)OC)N1CCCC1 # Smarts: Unknown # Reference code: AJIXEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.24023077 26.38134444 22.75453609 H 37.22565830 27.77489551 20.19312914 H 37.58958721 27.52350408 22.61364510 H 36.86396715 26.04916285 20.41854379 C 36.59653156 27.27163614 22.21500202 C 36.55900038 27.06301325 20.70256860 C 35.09305348 27.36774008 20.37586273 H 34.46034476 26.51141159 20.64868010 H 34.91540601 27.59345654 19.31799416 H 36.82057901 26.03537031 27.20923179 H 38.57509984 26.40814126 27.38980085 H 37.97846214 25.46154695 25.97960862 O 37.63579950 27.52903157 25.99059684 O 35.87369827 26.65901442 24.85361901 C 36.57031417 27.62399984 25.13141454 C 37.75276499 26.27509237 26.68101328 H 34.19523364 27.95057924 28.52941899 H 35.92372162 28.01881986 29.03705464 H 34.97952656 29.51194699 20.74530251 H 34.22423120 30.58112499 22.67475195 H 37.96500466 30.43734936 22.89889148 H 36.17666041 31.17419316 21.30664380 H 38.26240388 32.07606783 22.25635074 H 35.80295989 32.55854540 22.33239171 N 35.69291876 28.41058760 22.42602296 C 35.19048429 30.66281150 23.18977579 C 34.77907998 28.56786549 21.27521236 C 36.16357298 31.51971762 22.35142856 C 37.60258086 31.47762568 22.89599304 H 37.40280551 31.88612810 26.39519786 H 34.99135938 31.15247236 24.14882455 O 35.39251039 28.95936606 27.24381254 C 36.39703939 29.01653720 24.66997025 O 37.17948076 30.10844271 28.03820758 C 35.76323636 29.29202790 23.45307305 C 36.51527367 29.71685472 27.10220281 C 36.75750610 30.04802256 25.64250799 O 38.11097965 33.21491487 24.44648302 C 37.25754909 31.31142414 25.47909296 C 37.68927390 32.06588465 24.29360180 C 35.08803194 28.57833256 28.59749037 H 34.89317461 29.46397970 29.21526663 NAME = C23H15F6NS2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H15F6NS2/c1-11-8-16(12(2)31-11)19-20(22(26,27)23(28,29)21(19,24)25)17-9-18(32-13(17)3)15-7-5-4-6-14(15)10-30/h4-9H,1-3H3 # SMILES : N#Cc1ccccc1c1cc(c(s1)C)C1=C(c2cc(sc2C)C)C(C(C1(F)F)(F)F)(F)F # Smarts: Unknown # Reference code: AJUJIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.67648250 9.76496449 22.51282007 H 15.99188276 9.82249306 23.06844913 H 16.79288148 11.30301535 22.51532947 C 17.89033485 8.42367964 28.87233793 C 17.72397725 7.75839559 27.54627601 H 18.70060078 7.59317483 27.07428333 H 17.22438941 6.78695679 27.64654695 H 17.13029860 8.37556468 26.85592587 C 15.15974369 9.39347069 34.13116507 H 14.07845529 9.36024780 34.26174764 C 15.70166177 9.23863873 32.85994607 H 15.03748111 9.10458303 32.00610786 C 17.71897296 11.35985289 26.85125028 C 18.62262923 10.19157109 25.02564670 H 19.35234859 9.58809751 24.49115889 C 17.45166999 10.61345576 24.45470644 H 16.94337726 12.94987624 28.07500962 H 16.96860238 11.36629892 28.87686176 S 16.78084542 8.09077432 30.14330723 S 16.54488739 11.54942336 25.59988163 C 19.98462829 9.77840195 28.48201708 C 21.39143379 9.79251420 29.03246933 C 22.30013859 9.93158109 27.77038787 C 21.34607992 10.56030957 26.70602518 C 19.95141427 10.26186791 27.20787945 C 18.88155050 9.29728553 29.31087865 C 18.72751508 9.65925547 30.68241275 H 19.40342094 10.34091418 31.19125476 C 17.61741280 9.10755053 31.28249999 C 17.08981071 9.27768460 32.63426917 C 17.92707476 9.47830522 33.76513252 C 17.36972778 9.64779400 35.04525704 C 15.99364653 9.60518934 35.23170807 C 19.35090886 9.48424249 33.66659858 C 18.78413387 10.59466675 26.39283874 C 17.51291620 12.01773395 28.17678030 H 18.47707863 12.26033261 28.64078820 F 21.59235499 10.87442506 29.86505930 F 21.70116164 8.67997825 29.75203718 F 23.40868320 10.67253598 27.99004475 F 22.68843521 8.69206631 27.35883550 F 21.56109608 11.91363079 26.61843269 F 21.59996989 10.04767545 25.46030448 N 20.51608369 9.49615877 33.64280544 H 18.04118320 9.80025718 35.88870211 H 15.57472647 9.73441546 36.22847879 NAME = C17H18N4O2S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H18N4O2S/c1-11-13-9-6-10-14(13)21-17(19-11)15(16(18-2)20-21)24(22,23)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,18,20) # SMILES : CNc1nn2c(c1S(=O)(=O)c1ccccc1)nc(c1c2CCC1)C # Smarts: Unknown # Reference code: UWEMIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.60882624 5.20684552 18.24736296 H 7.24795977 4.50205868 19.15593934 H 8.91700758 4.18403685 19.67866512 N 7.13203261 5.07620452 21.84462269 N 6.75427598 5.48041643 23.08398343 N 8.20311119 6.15223125 20.04796749 H 8.72835670 6.98004702 19.77840757 C 7.72117957 6.17134610 21.30806559 C 6.10458503 4.74743330 24.00490809 C 5.68476069 3.32044695 23.89221843 H 6.57092481 2.66656514 23.94895269 H 5.20056548 3.09995899 22.93194512 C 4.74631631 3.16348388 25.11671318 H 4.82608771 2.17197462 25.57670516 H 3.70499873 3.28620532 24.78960480 C 5.11254086 4.30682378 26.10261857 H 4.22847104 4.70563665 26.61908008 H 5.80108247 3.95693775 26.89035601 C 5.79228826 5.32675133 25.22285931 H 4.78556124 11.16477232 19.51820786 N 6.79520717 7.39421863 24.54486389 C 6.15430389 6.66857739 25.47030208 C 5.83612922 7.33675047 26.77421854 H 6.21692486 8.36261056 26.76909290 H 6.28742988 6.79283329 27.61734441 H 4.75087590 7.35793260 26.95492550 C 7.09769791 6.81556860 23.38009757 C 7.74342251 7.27471616 22.21864890 C 6.94468299 9.90643891 21.81687956 C 6.37587644 10.15841391 20.56650716 H 6.83856157 9.74425622 19.67211124 C 5.23305510 10.95381289 20.48932858 C 4.66785243 11.48284297 21.65223577 H 3.77496495 12.10471499 21.58753666 C 5.24708038 11.22306409 22.89677854 H 4.80798871 11.64233961 23.80197606 C 6.39243028 10.43294282 22.98763157 S 8.39240626 8.86056558 21.93233453 O 9.00952748 8.81239971 20.60395908 O 9.16500662 9.30540762 23.07611131 H 6.85965941 10.21642021 23.94635256 NAME = C20H23P:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H23P/c1-8-21(19-15(4)9-13(2)10-16(19)5)20-17(6)11-14(3)12-18(20)7/h1,9-12H,2-7H3 # SMILES : C#CP(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C # Smarts: Unknown # Reference code: UWIDEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 54.98994241 31.63585236 29.48070694 C 51.90627158 29.67187601 27.62686660 H 51.74854370 28.64970975 27.27644488 C 53.13833484 30.00095430 28.20425910 C 53.35336405 31.32103206 28.66255090 C 52.34093746 32.29701373 28.49453393 C 54.60410205 32.64207675 30.98303188 C 51.12696715 31.91374783 27.91661209 H 50.34953150 32.67103789 27.79104302 C 55.07786048 33.94334469 31.29269324 C 53.84250696 31.94054918 31.95280321 C 53.93912243 33.85715147 33.46754437 C 53.51734562 32.56557071 33.16184542 H 52.92142439 32.00950000 33.88895242 C 49.55723102 30.23205818 26.87521123 H 49.54649196 29.18433537 26.55113870 H 48.73582985 30.37110969 27.59314543 C 54.72911646 34.51387579 32.52061990 H 55.09488779 35.51941240 32.74088794 C 50.88136102 30.60723418 27.48491943 C 53.58128930 34.51606842 34.77261903 H 52.94037798 33.87019666 35.38515463 H 53.04707717 35.46305467 34.60838392 H 54.48026098 34.75258852 35.36032883 C 52.51410800 33.74015173 28.88508447 H 51.69560136 34.34492895 28.47670459 H 53.46033546 34.14506926 28.50308452 H 52.52357604 33.87368528 29.97517239 C 53.36131734 30.52737975 31.74512044 H 53.07509380 30.07828338 32.70389217 H 54.14489789 29.89717980 31.29753112 H 52.49087196 30.47753878 31.07569537 C 55.94090036 34.76924246 30.37519980 H 56.21835988 35.70804105 30.86964132 H 55.42530627 35.01928619 29.43932184 H 53.82495455 27.99473382 27.84561507 C 55.71979860 32.64982664 28.23865238 C 54.19125709 28.92434453 28.29847275 H 54.46902802 28.70757513 29.33944914 H 55.11716127 29.21149202 27.78199488 C 56.29261650 33.09865850 27.26099700 H 56.86520185 34.24965651 30.09349182 H 56.78738330 33.52653476 26.41431242 NAME = C22H21NO3S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H21NO3S/c1-18-12-14-21(15-13-18)27(25,26)23-16-8-4-2-3-5-9-19-10-6-7-11-20(19)17-22(23)24/h2-3,6-7,10-15H,4,8,16-17H2,1H3/b3-2- # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CCC/C=C\C#Cc2c(CC1=O)cccc2 # Smarts: Unknown # Reference code: AKUXIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 77.69367251 89.99706822 88.00469475 H 75.44575603 90.32311062 88.45937015 C 72.34824939 89.92722130 91.70994761 H 72.01999995 89.32819067 92.55894212 C 73.63000280 89.75135354 91.18818289 H 74.30036287 89.01709169 91.63656783 C 74.08248993 90.50252654 90.10367256 C 75.46904293 90.30385705 89.55361840 H 75.85213031 89.31419558 89.85079016 C 80.67950244 90.30154980 92.56538590 H 81.40813346 89.49250963 92.49740579 H 80.60882944 90.60588128 90.42596525 C 80.73417061 90.06745899 95.08169309 H 81.64932338 90.57107251 95.42887655 H 80.98600198 89.01181997 94.91929483 C 77.84804682 91.08533639 87.98674549 H 78.91494740 91.25412095 87.80847113 C 77.02282627 91.72249024 86.85519643 H 76.00752671 91.30537997 86.84777875 H 77.48273800 91.41941768 85.90255154 C 76.91425599 93.25866679 86.93113331 H 76.70848630 93.54281938 87.97434286 H 77.87460449 93.72039403 86.66642725 C 75.80686858 93.80306362 86.07624697 H 76.06966931 94.35792539 85.17393135 C 74.49204179 93.64821396 86.36278397 H 73.74297534 94.08639745 85.69906399 C 74.01689323 92.92720639 87.47972539 C 73.63730455 92.26204182 88.43307784 S 78.74680236 92.74197233 90.00331585 N 77.58385016 91.62032769 89.33524365 O 76.30196226 91.83259342 91.21537639 O 79.84238204 92.71756773 89.05134389 O 78.08634923 93.98562846 90.31545232 C 73.21549529 91.46912769 89.52975586 C 71.92031000 91.63512316 90.06187113 H 71.26348840 92.37808799 89.61178827 C 71.49157147 90.87197212 91.14160408 C 76.46133654 91.33401615 90.11305871 C 79.29600845 91.94803550 91.49313509 C 78.81320043 92.37530818 92.72945224 H 78.07161633 93.16908188 92.77141413 C 79.28291676 91.75662773 93.88483761 H 78.90702731 92.08627718 94.85422020 C 80.21717938 90.71281622 93.82503632 C 80.23069553 90.91420071 91.39939848 H 80.00099583 90.12617289 95.89559425 NAME = C9H12N2OS:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H12N2OS/c1-2-12-8-5-3-7(4-6-8)11-9(10)13/h3-6H,2H2,1H3,(H3,10,11,13) # SMILES : CCOc1ccc(cc1)NC(=S)N # Smarts: Unknown # Reference code: UFAMEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.48848008 32.10823588 35.99183052 C 22.76468728 31.20940894 38.27780882 H 23.80863973 30.99612157 37.98971400 H 22.11335653 30.93110044 37.43125162 C 22.38084827 30.45099416 39.53126323 H 23.03178088 30.72686633 40.37034178 H 22.47865940 29.37116224 39.35915002 H 21.34198937 30.66239514 39.81415061 S 23.61572591 38.59449476 33.10063348 N 23.79818935 36.48787931 34.69952357 H 24.62508765 36.34928308 34.12801816 N 21.84972304 37.74265556 34.90423554 H 21.41733427 36.98654231 35.42663882 H 21.25034378 38.44288355 34.48869117 C 23.47591643 35.50106201 35.66473889 C 23.06488623 35.84280377 36.96556856 H 22.99643713 36.89101840 37.25391777 C 22.77616331 34.85361980 37.89536006 H 22.45899259 35.11332971 38.90453946 C 22.92051207 33.49733926 37.56449513 C 23.35930668 33.14900415 36.27946529 C 23.62039061 34.14828137 35.34120931 H 23.93868751 33.87010781 34.33599181 C 23.05116633 37.56090965 34.28823733 NAME = C17H26N2O2S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H26N2O2S/c1-15(2)8-7-11-17(3)12-13-19(22(20,21)18-17)14-16-9-5-4-6-10-16/h4-6,8-10,18H,7,11-14H2,1-3H3/t17-/m0/s1 # SMILES : CC(=CCC[C@@]1(C)CCN(S(=O)(=O)N1)Cc1ccccc1)C # Smarts: Unknown # Reference code: ANAREN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 51.17893247 58.80268872 48.43358625 H 51.05052444 56.34401695 43.93204018 C 50.46895493 57.05676564 46.78425609 H 50.93206558 56.19952903 47.29101149 H 49.56463061 56.66908516 46.28819346 C 49.99862249 58.09237421 47.83440555 H 48.27708598 58.74450707 46.68429829 C 49.15413417 57.39105769 48.93162426 H 48.41781722 56.73337791 48.44691396 H 48.57389938 58.15372937 49.47535472 C 49.96578848 56.56038213 49.93638611 H 49.30193127 56.11779790 50.69020548 H 50.48900176 55.73226178 49.44300594 C 50.44954646 58.26481642 51.70014033 H 49.71940541 58.98714918 51.28895132 H 51.30104936 58.84467553 52.07559130 C 49.80212729 57.48692651 52.82137151 C 48.47348282 57.73171286 53.18156808 H 47.90083061 58.48488799 52.63692551 C 47.87595749 57.02510672 54.22809309 H 46.83954505 57.22772835 54.49821724 C 48.60443151 56.05802757 54.91987240 H 48.14106434 55.50239990 55.73500248 C 49.93139255 55.80238613 54.56171369 H 50.50511032 55.04736646 55.09937066 C 50.52629790 56.51146018 53.52030964 H 51.55802869 56.30647219 53.23308172 H 50.93707075 59.72801948 48.79104704 C 49.15473594 59.18707546 47.17280908 H 48.79301290 59.90942893 47.91967600 H 49.73007337 59.73459678 46.41633061 C 53.97440811 55.74585362 45.73672325 H 54.93610803 55.99751289 45.26129304 H 54.11109215 54.75644718 46.20086691 H 53.78858605 56.46160570 46.54345081 O 52.74157741 56.90697291 48.95270770 S 52.08810305 58.01898155 49.59933146 C 53.05174959 54.65700517 43.63596834 H 52.22474776 54.67007072 42.91500406 H 53.11712649 53.64493056 44.06667456 H 53.99133241 54.81836853 43.08330727 O 52.83379276 59.04265431 50.29267928 C 52.87384061 55.69394125 44.71281331 C 51.79369628 56.49502153 44.72299774 C 51.46343430 57.56367696 45.72645006 H 51.03789284 58.42861021 45.19363639 H 52.36491010 57.92675483 46.23395265 NAME = C18H19BrN2O(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H19BrN2O/c19-12-4-5-15-14(10-12)13-6-8-21-16(22)9-11-3-1-2-7-18(11,21)17(13)20-15/h4-5,10-11,20H,1-3,6-9H2/t11-,18-/m1/s1 # SMILES : Brc1ccc2c(c1)c1CCN3[C@]4(c1[nH]2)CCCC[C@@H]4CC3=O # Smarts: Unknown # Reference code: APOZUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.12175533 40.99884577 27.91875218 H 20.75835483 41.73620563 27.20648450 C 21.62526630 39.77059650 27.45456125 C 21.09047003 41.26867209 29.28429533 C 21.57155203 40.29064448 30.15497744 N 21.66537793 40.28049932 31.53222175 C 22.19856440 39.07085530 31.94295915 C 22.47829330 38.28982627 30.84087625 C 22.07905122 39.04324415 29.68745910 C 22.10425371 38.78595896 28.30623269 C 23.07925657 36.91924135 30.92643962 C 23.60059701 36.64452277 32.35314611 N 22.70242514 37.21925324 33.35058046 C 22.51912128 38.68720968 33.36630225 C 21.31557477 38.84194554 34.35344134 C 20.48464663 37.59070890 34.05809135 C 21.51317876 36.55383453 33.62210129 O 21.33340937 35.35383930 33.47832747 C 23.78212639 39.45858397 33.81441671 C 24.12425188 39.32122870 35.29526425 C 22.93216211 39.74410226 36.15278412 C 21.73008392 38.85651186 35.83859723 H 21.36036483 41.02615660 32.14249320 H 22.48451317 37.84448870 27.91390815 H 22.32990138 36.15750319 30.65657607 H 23.90575111 36.80815664 30.20778123 H 23.65843979 35.56807718 32.54902398 H 24.60302644 37.07042189 32.49323074 H 20.76973828 39.76914645 34.12382902 H 19.79882994 37.73106926 33.20819711 H 19.89048247 37.23478567 34.90797434 H 23.60924572 40.52268666 33.58365791 H 24.62405615 39.15628196 33.17536614 H 25.01072874 39.93081432 35.52279887 H 24.39151756 38.27695806 35.52382468 H 22.69073625 40.80293299 35.95428276 H 20.85341329 39.15482863 36.43289934 H 21.97150927 37.82650817 36.14827958 H 23.17559012 39.67630886 37.22285347 H 20.70162319 42.21953837 29.64912020 NAME = C20H17ClO6:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H17ClO6/c1-3-26-19(23)20(24)15-9-8-14(25-2)10-17(15)27-18(16(20)11-22)12-4-6-13(21)7-5-12/h4-11,24H,3H2,1-2H3/t20-/m1/s1 # SMILES : CCOC(=O)[C@]1(O)C(=C(Oc2c1ccc(c2)OC)c1ccc(cc1)Cl)C=O # Smarts: Unknown # Reference code: APUGEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.92836375 46.42690483 36.57207949 C 46.53698402 48.50566772 30.63985259 C 45.81266026 47.60625343 31.42283470 H 45.39914057 46.70443002 30.97589922 C 45.61489886 47.88474230 32.77238988 H 45.02080348 47.20308977 33.37971758 C 46.84338376 49.95352156 32.53531669 C 46.13815952 49.05247461 33.34950090 O 45.52874324 50.65622204 34.92174962 C 46.07691356 48.50729688 35.82768213 C 45.05429459 52.53149173 36.24222022 H 45.03991749 53.08984529 35.30986976 C 45.91938739 49.36333026 34.77322957 C 45.31772246 51.15891976 36.19354965 C 44.81761368 53.12232249 37.48313596 C 45.56740876 48.85788676 37.20993633 C 45.34530151 50.35257174 37.32462135 C 44.84068667 52.33347529 38.64837538 H 44.64760758 52.81072875 39.60754151 C 45.09566421 50.97697520 38.55805521 H 45.09051888 50.37029551 39.46403584 O 44.55507874 54.44659652 37.66825852 C 46.75175662 47.22492536 35.65780764 C 46.54847919 48.42131826 38.32495277 O 44.33738046 48.16315175 37.43850551 H 44.50139400 47.62554186 38.24342084 O 46.17318411 47.80818185 39.30786021 C 44.51002160 55.28285860 36.51534346 H 45.47791908 55.29657632 35.98942426 H 44.28501461 56.28756894 36.88547495 H 43.71846064 54.96550751 35.81824070 Cl 46.79087817 48.16457883 28.95503696 C 47.05250698 49.68270874 31.18765618 H 47.61252942 50.37389649 30.56077371 H 47.24326395 50.86896298 32.96888290 O 47.78345843 48.89551716 38.12003622 C 48.76883919 48.59261720 39.14893434 H 48.56056242 47.59035062 39.54287247 H 49.72115218 48.57931004 38.60620064 C 48.75816382 49.64519434 40.24193337 H 48.91296009 50.64793912 39.82356937 H 49.56758929 49.44248845 40.95665061 H 47.80932243 49.63415963 40.79192759 NAME = C18H18N4(3):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H18N4/c1-2-3-8-14-13-17(15-9-4-6-11-19-15)21-22-18(14)16-10-5-7-12-20-16/h4-7,9-13H,2-3,8H2,1H3 # SMILES : CCCCc1cc(nnc1c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: ARAZIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.64281576 23.47615706 21.91689451 H 12.92627388 22.65856319 21.84583786 C 14.81935706 23.48102073 21.16669678 H 15.05037308 22.65946229 20.48838484 H 12.49014261 24.59053864 23.37094393 N 16.94916433 27.03325709 21.17642279 C 16.27994476 26.76000159 22.31612928 C 15.37021782 25.59077258 22.18595191 N 14.23841340 25.58761394 22.91478559 C 15.69540288 24.55232245 21.29638235 H 16.61705217 24.61391559 20.72240695 C 16.45877625 27.51548896 23.50674657 C 15.79493173 27.17418664 24.81775429 H 15.86332434 26.08439011 24.96527960 H 14.71436582 27.35494391 24.71420432 C 15.65583811 27.41572973 27.34302004 H 15.80414933 26.32836349 27.44836820 N 17.78758176 28.05062667 21.09670602 C 17.97134963 28.83714274 22.17308599 C 17.33359371 28.58731418 23.39282903 C 18.90738295 29.97721507 22.01042740 N 19.12175449 30.74144609 23.09878779 C 19.96026336 31.77518642 22.98169076 C 20.62281950 32.10446218 21.79766198 H 21.29568874 32.96053516 21.76292504 C 20.39574527 31.30999954 20.67350740 H 20.89068756 31.53080809 19.72760144 C 19.52608004 30.22985983 20.77597879 H 19.30991208 29.57614475 19.93369416 H 17.55871718 29.24256558 24.23099332 H 20.11071973 32.37299538 23.88431938 C 16.33325109 27.89372954 26.05512202 H 17.42240995 27.74064912 26.13974451 H 16.18488527 28.98190669 25.95895367 H 14.56680958 27.56275563 27.25556238 C 16.17106995 28.12700476 28.59451110 H 17.25114534 27.96889430 28.72763935 H 15.66856897 27.76304724 29.50075314 H 16.00286293 29.21209292 28.53494607 NAME = C7H6O3(3):GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10) # SMILES : O=c1c(O)ccccc1O # Smarts: Unknown # Reference code: QEYFUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.22157938 20.76701998 26.60384110 C 25.33811345 20.29440134 27.58048076 C 25.23394655 20.66265024 28.91806244 C 25.98568007 21.60105273 29.63361586 H 24.63579431 19.53178737 27.24113279 H 24.46039025 20.15177783 29.49305154 H 25.73455291 21.73597263 30.68749874 O 27.95357940 22.02121695 25.63391878 H 28.58173365 22.71577095 25.97369437 O 28.57940936 23.32023682 27.72348339 O 27.60850103 23.24164661 30.06798462 C 27.62395113 22.49585564 27.87603761 C 27.22026501 21.72488462 26.72139602 C 27.02812444 22.40444128 29.19027249 H 28.30601866 23.69091135 29.51659218 NAME = C18H15NO7:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H15NO7/c1-9-8-13-16(18(21)25-9)15(14(10(2)26-13)17(20)24-3)11-6-4-5-7-12(11)19(22)23/h4-8,15H,1-3H3/t15-/m0/s1 # SMILES : COC(=O)C1=C(C)Oc2c([C@H]1c1ccccc1N(=O)=O)c(=O)oc(c2)C # Smarts: Unknown # Reference code: VAQHUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.72390930 13.96285306 24.57047937 O 33.42879083 17.33499775 24.67311874 O 34.54281736 14.27750414 30.92333496 C 34.65758429 13.73826686 29.65316951 C 34.31858202 14.43234685 28.53995514 C 33.82345035 15.87405830 28.59348995 H 32.86194510 15.95105995 28.07406298 C 33.62925869 16.30667044 30.02677566 C 33.07289282 17.61296292 30.28795760 O 32.92347920 17.96327464 31.67271871 C 33.29440369 17.14661452 32.68040812 C 33.83684006 15.92426302 32.43588785 H 34.13523037 15.26341378 33.24434475 C 33.99694948 15.51935427 31.08199317 C 35.16335211 12.34348930 29.77765866 H 34.59515455 11.82034924 30.55855887 C 34.42544006 13.78696151 27.20466385 O 35.08978760 12.80889250 26.90542804 O 33.65658134 14.45320025 26.30256536 C 33.69676310 13.94528284 24.95449690 H 33.31769827 12.91663005 24.92095519 O 32.73095671 18.44763516 29.48407292 C 33.03905638 17.73673753 34.02391759 H 33.35507673 17.05299807 34.81843985 H 33.57970623 18.68737138 34.13213926 H 31.96933630 17.95745590 34.14577826 C 34.81697391 16.80592927 27.88666281 C 34.59602114 17.46509229 26.66749354 C 35.56919921 18.27064010 26.07235853 H 35.34206398 18.74437885 25.12015718 C 36.79443182 18.45591475 26.70004274 C 36.07800020 16.98331179 28.47146156 H 36.29341702 16.46457815 29.40613786 N 33.32880012 17.34154608 25.90524112 O 32.26787852 17.26945254 26.52016097 H 35.10467599 11.81068368 28.82810422 H 36.21672653 12.36026478 30.09579607 H 37.54489751 19.10216882 26.24706283 C 37.05173725 17.79969368 27.90468910 H 38.01319257 17.92169392 28.40281083 NAME = C20H18N2O4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H18N2O4/c1-25-17(23)13-16-18(19(24)26-2)20(22-21-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,1-2H3/b16-13+/t18-/m0/s1 # SMILES : COC(=O)[C@@H]1C(=N[N]C1(c1ccccc1)c1ccccc1)[CH]C(=O)OC # Smarts: Unknown # Reference code: ASIBAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.60776816 24.44460094 37.43525032 C 33.77513038 29.24977702 35.21669696 C 31.82204909 30.42683326 35.80796577 C 34.35558509 31.98657234 33.25852480 C 32.93906623 29.32642820 30.01625516 C 33.38256112 29.28345605 31.33970252 O 33.24618765 26.43504010 35.70822345 O 34.71822092 25.03165383 36.73002101 O 32.54650153 29.66176672 34.82368407 H 32.88598969 24.01517329 36.72908715 H 34.04283908 23.66399245 38.06481709 H 33.10005765 25.19911159 38.04902233 H 33.71975769 28.02742349 33.48135260 H 30.85573189 30.65113591 35.34840308 H 32.36446855 31.35249246 36.03867728 H 33.60001632 31.73395038 32.51624928 H 33.47361448 29.69344038 27.95657941 H 31.89778791 29.09485669 29.79216969 H 32.67000115 29.04061222 32.12742979 H 31.68892538 29.84264740 36.72604271 C 34.37682637 33.26425792 33.81643591 H 33.63449991 33.99945029 33.50526446 C 35.59037137 27.65762508 34.43479476 C 35.59607929 26.56891443 35.22742038 C 34.47939269 28.58507716 34.04141145 C 35.22382997 29.59497696 33.09372022 C 35.29475931 31.02396012 33.64844830 C 36.26713793 31.37158325 34.59527141 C 34.71294196 29.58500992 31.65489546 C 35.58812411 29.94360205 30.61842722 C 35.14535150 29.97562324 29.29769626 C 33.81922971 29.66595416 28.98980341 O 34.24294405 29.43514607 36.31715766 N 36.63940172 29.05238509 33.05951364 N 36.79574806 28.04548003 33.78487050 H 36.53655613 26.04134204 35.37806336 H 37.00469672 30.63823165 34.91603452 H 36.62065825 30.19163410 30.85588617 H 35.84210369 30.24599643 28.50422073 C 36.29492601 32.65362970 35.14292434 C 35.34846348 33.60344179 34.75929912 H 37.05878328 32.90677515 35.87777061 H 35.36956014 34.60440615 35.19006836 NAME = C20H18O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H18O3/c21-19(13-7-3-1-4-8-13)17-15-11-23-12-16(15)18(17)20(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m0/s1 # SMILES : O=C(c1ccccc1)[C@H]1[C@@H]2COC[C@@H]2[C@@H]1C(=O)c1ccccc1 # Smarts: Unknown # Reference code: ASOHEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.25279396 17.29278178 19.10832075 C 21.12604510 25.38657709 20.33266610 C 21.17912384 24.13999457 21.20753326 C 22.08803717 22.99159649 20.70915371 C 23.07746673 23.25123759 21.88688071 C 22.22261595 24.49998735 22.31515927 C 22.71557571 25.89070309 21.89650896 C 21.45178875 21.61143468 20.70530162 O 20.30232752 21.45356198 21.10432697 C 22.26713349 20.44004611 20.25074526 C 23.52899878 20.57733513 19.65096716 C 24.23663863 19.44713004 19.24149155 C 23.69647513 18.17411158 19.42843620 C 22.43984135 18.02954022 20.02606819 C 21.73033535 19.15397170 20.43192523 C 24.53115419 23.50430332 21.53661717 O 24.91922850 23.48737257 20.37414005 C 25.47864008 23.81761277 22.65364357 C 25.10466730 23.76389456 24.00579318 C 26.02571082 24.07229513 25.00552542 C 26.79193477 24.18942170 22.32373695 H 20.19971033 23.78888422 21.54927095 H 22.57936211 23.20661443 19.74893239 H 23.02221670 22.46467244 22.65334795 H 21.88518870 24.47882852 23.35760777 H 23.79540237 26.05523151 22.00216377 H 23.96741515 21.56335646 19.50169032 H 22.01652752 17.03577736 20.17280344 H 20.74800388 19.06705643 20.89494509 H 24.09263825 23.47689555 24.28800651 H 25.72684185 24.02417147 26.05240889 O 22.39113455 26.03828067 20.51151293 H 20.30166872 26.05136222 20.65630756 H 21.01105939 25.17817645 19.26111649 H 22.18804489 26.65475165 22.50042772 C 27.32853259 24.44103347 24.66550321 C 27.70975184 24.49941278 23.32141056 H 28.04774608 24.68339782 25.44792959 H 28.72626591 24.78882024 23.05521731 H 27.06498306 24.22907836 21.26988254 NAME = C21H22N2O3(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H22N2O3/c1-15(24)23-19(18-9-5-7-11-21(18)26-3)14-17(22-23)13-12-16-8-4-6-10-20(16)25-2/h4-13,19H,14H2,1-3H3/b13-12+/t19-/m0/s1 # SMILES : COc1ccccc1[CH]/C=C\1/[N]N([C@@H](C1)c1ccccc1OC)C(=O)C # Smarts: Unknown # Reference code: ASULEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.81459671 25.24023836 28.29287446 C 25.76344351 26.63491635 28.78485266 H 26.06171683 26.65037646 29.83853339 C 25.28087506 24.16780588 28.98569082 C 25.43125780 22.81447516 28.33103885 H 24.91319805 22.08018664 28.95374583 H 23.68972530 25.92107639 27.11941046 O 25.04002922 28.77684544 30.31335129 H 26.42920411 28.24529340 27.43719762 C 24.38293731 27.24660319 28.65465569 C 23.44021703 26.78105529 27.74126920 C 22.18528432 27.38261456 27.62207239 H 21.46185402 26.99844703 26.90432380 C 21.86687499 28.46673268 28.43468748 H 20.88876989 28.94187635 28.36033406 C 22.79518170 28.95747914 29.35632051 H 22.53053778 29.80447605 29.98548318 C 24.05322787 28.35522264 29.46065444 C 24.73661096 29.83608507 31.21409439 H 25.63829015 29.98061863 31.81756634 H 24.50465938 30.77030009 30.67806432 H 23.89472861 29.57513386 31.87432600 N 26.50687686 25.09735208 27.12335959 H 25.01330460 22.81549676 27.31642774 H 26.49030342 22.54147949 28.23503099 C 29.26776495 27.74581621 24.07249448 C 29.61061836 26.71389436 23.17981530 H 29.25429145 25.70417931 23.38174166 C 30.39470223 26.94058316 22.05447890 H 30.64122386 26.11668536 21.38609368 C 30.86572075 28.22783065 21.79198373 H 31.48261656 28.42095658 20.91458099 C 30.55237841 29.28016712 22.65303559 H 30.92706258 30.27766623 22.43535471 C 29.76185337 29.04910596 23.78396889 H 29.50405765 31.74936820 23.47660197 O 29.41125309 30.02910710 24.66932720 C 27.06038883 26.24411560 26.82175830 C 26.81195426 27.31178570 27.86731245 H 27.74336090 27.55167237 28.40123899 C 27.84110305 26.38283751 25.63058853 H 27.91642902 25.47611696 25.02740838 C 28.45056408 27.53829547 25.25566037 H 28.32302795 28.41658765 25.88870488 C 29.87995015 31.35191737 24.43258580 H 29.48575090 31.95695091 25.25506524 H 30.98035772 31.39945289 24.44096556 NAME = C21H20BrNO3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H20BrNO3/c1-2-25-21(24)19-15-11-26-18-6-4-3-5-14(18)20(15)23-16-8-7-13(22)9-12(16)10-17(19)23/h3-9,15,17,19-20H,2,10-11H2,1H3/t15-,17-,19-,20-/m0/s1 # SMILES : CCOC(=O)[C@@H]1[C@@H]2Cc3c(N2[C@@H]2[C@H]1COc1c2cccc1)ccc(c3)Br # Smarts: Unknown # Reference code: ASUNIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.38354459 37.08220583 34.94679884 H 27.01309056 40.11831457 33.38926453 O 26.83287354 39.41541799 37.91153294 O 31.21634515 41.41466792 38.32417218 O 31.66002748 39.18902906 38.29353765 N 29.23500625 40.75156783 34.88715339 C 28.05840072 40.98278345 35.73207241 C 27.00323786 39.91351730 35.52259785 C 26.57328377 39.58258301 34.23161476 C 25.63530210 38.57913411 34.01145356 C 25.11531814 37.87473085 35.10314569 C 25.52720388 38.18159040 36.39424258 H 25.13727370 37.64630168 37.25923497 C 26.46459302 39.20132612 36.60763944 C 27.51701713 40.65079113 38.17600478 H 27.90987949 40.54949329 39.19530088 C 28.61503006 40.94181672 37.16993377 C 29.74587898 39.89702467 37.11294287 H 29.39469264 38.91740689 37.46157538 C 30.10106307 39.75953211 35.57180612 H 29.81669994 38.74809002 35.25960447 C 31.53341194 40.10372193 35.10395582 H 31.81890069 39.44033026 34.27293644 C 30.92728052 40.28765059 37.97410287 C 32.86570700 39.43980235 39.06669336 H 33.48960048 40.16097284 38.51967480 H 32.57860498 39.90869048 40.01827334 C 33.56370456 38.11300750 39.26884450 H 33.84095605 37.65946593 38.30860337 H 34.48114409 38.26316884 39.85313385 H 32.92385645 37.40669030 39.81288869 Br 33.28537837 45.00707876 33.36158347 C 31.96557070 43.70913762 33.83330640 C 30.61553155 44.03745349 33.72398317 H 30.32338190 45.02453829 33.37100622 C 29.63564254 43.10031101 34.06731878 H 28.58218399 43.36169479 33.97088462 H 27.64115297 41.97110401 35.49391013 H 26.77836242 41.47170177 38.17444008 H 29.06512819 41.91568849 37.41236329 H 32.29047394 39.96886169 35.88660064 C 31.40316068 41.52540567 34.62418644 C 32.37822906 42.45005666 34.28255467 H 33.43771566 42.21347357 34.36964379 C 30.03940386 41.84377330 34.52192715 NAME = C18H15F3O5S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H15F3O5S/c1-25-13-9-8-12(15(11-13)26-2)10-16(17(22)18(19,20)21)27(23,24)14-6-4-3-5-7-14/h3-11H,1-2H3/b16-10+ # SMILES : COc1cc(OC)ccc1/C=C(/S(=O)(=O)c1ccccc1)\C(=O)C(F)(F)F # Smarts: Unknown # Reference code: ASUWOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.81028971 45.88811655 33.39576524 H 32.96476247 44.11134404 33.04578407 H 31.00025218 45.55845572 32.74436153 S 28.42024964 49.61662356 33.52653698 F 32.66002668 49.84935030 32.75710788 F 31.61539119 51.76233701 32.62571877 O 28.44298785 50.91940194 32.88442466 O 27.84692729 48.46068015 32.85078674 O 30.62815627 51.07032081 35.35625947 O 32.56699004 48.72475389 35.51975443 C 27.59953915 49.78282119 35.10677647 C 27.38194659 51.05748198 35.63017528 C 26.73070353 51.17931324 36.85728924 C 26.31462407 50.03901029 37.54699728 C 26.54073950 48.76796260 37.01100817 C 27.18583315 48.63293274 35.78358375 C 30.12777928 49.19321184 33.95379590 C 30.47952779 47.89777763 33.75575845 C 31.68643044 47.14512984 34.01310366 C 32.74205362 47.54117707 34.88485925 C 30.92102211 50.36293822 34.41597684 C 32.10012263 50.84018787 33.48887975 H 27.71979762 51.93049662 35.07570344 H 26.55121592 52.16894990 37.27625898 H 25.80868631 50.13977647 38.50712084 H 26.20782925 47.88005136 37.54788626 H 27.35614122 47.65146595 35.34351730 H 29.67535882 47.29636332 33.31951444 O 35.08198780 44.79440924 34.66684986 C 33.94760676 45.49523894 34.41090482 C 35.25869230 43.53562693 34.01473872 H 35.27191948 43.65021819 32.92039855 H 36.22987663 43.16333929 34.35341461 H 34.47273816 42.82121749 34.30294590 F 33.07859175 51.42313098 34.21550497 C 33.84934718 46.72601159 35.07999382 C 33.55217217 49.18236548 36.44712608 H 34.66119399 47.01262057 35.74326683 H 33.67061241 48.47067049 37.27733452 H 34.51825984 49.34697391 35.94809651 H 33.17005979 50.13466737 36.82564767 NAME = C21H16FNS:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H16FNS/c22-17-11-12-19-20(13-17)23(14-16-7-3-1-4-8-16)15-21(19)24-18-9-5-2-6-10-18/h1-13,15H,14H2 # SMILES : Fc1ccc2c(c1)n(Cc1ccccc1)cc2Sc1ccccc1 # Smarts: Unknown # Reference code: ATAVUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 70.44967469 66.58495582 72.82730062 H 69.57140750 66.83051152 73.42332078 C 71.00463210 65.31215379 72.87140843 H 70.58046700 64.52718083 73.49475317 C 71.03680391 67.55483841 72.00338121 S 69.39319587 69.88957787 72.29134355 C 71.70626808 69.37383827 70.83456213 H 71.83133373 70.35282286 70.38418139 C 70.74674717 68.93847808 71.72557754 H 71.32836320 67.87374134 68.26813832 C 69.75652073 70.16602924 74.01177958 C 68.72758057 70.72136861 74.78799161 H 67.76153813 70.93992990 74.33092384 C 68.93857019 70.98851142 76.13874676 H 68.13212360 71.42209855 76.73064129 C 70.16799442 70.69619066 76.73501897 H 70.32826388 70.89909646 77.79332158 C 71.18687359 70.13825337 75.96139508 C 70.99063046 69.87597213 74.60511403 H 71.79229645 69.44328415 74.00843793 C 72.02929994 66.70202842 66.59961772 C 73.13205447 66.12244303 65.96910293 H 72.99932784 65.54650737 65.05359906 C 74.40355478 66.27516391 66.52330991 H 75.26866756 65.81722900 66.04394201 F 72.64816899 63.76345851 72.15960063 C 72.13637953 65.02243014 72.09539381 C 72.75904473 65.94112573 71.26678440 H 73.62411057 65.65539652 70.67221772 C 72.19005692 67.21951357 71.24189212 C 74.56822619 67.00439241 67.70151998 H 75.56308643 67.11077632 68.13865492 N 72.57675760 68.34566884 70.53595547 C 73.67790992 68.41491529 69.59227050 H 74.60443871 68.09397647 70.09312178 H 73.81257941 69.47614458 69.33691533 C 73.46871435 67.59549235 68.33240751 C 72.19599494 67.43517654 67.77417031 H 72.15051010 69.90329479 76.41440825 NAME = C21H21NS:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C21H21NS/c1-3-7-14(8-4-1)19-18-16-11-12-17(13-16)20(18)23-21(22-19)15-9-5-2-6-10-15/h1-10,16-20H,11-13H2/t16-,17+,18-,19-,20-/m0/s1 # SMILES : c1ccc(cc1)C1=N[C@H]([C@H]2[C@@H](S1)[C@@H]1CC[C@H]2C1)c1ccccc1 # Smarts: Unknown # Reference code: VEKNOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.66328627 33.67954719 19.59474384 H 29.36314751 34.07873139 21.27392245 H 29.93464437 34.00132404 18.85048987 S 35.23261154 32.38472316 22.11933091 C 33.49952972 32.42276198 22.55569505 C 32.53997002 32.85451364 21.51189162 C 31.27190720 33.31524401 21.90708296 C 35.66954656 30.83355413 23.01835552 C 31.92137325 33.22844543 19.19435589 C 32.85513360 32.81854260 20.14577503 H 35.37833800 30.02670521 22.33443723 H 31.04078552 33.34505375 22.97077261 H 33.83353045 32.45398079 19.83466765 H 32.17721923 33.19038059 18.13549796 H 37.81487536 31.20902203 22.55571504 H 37.12377776 28.61213355 22.91350052 N 33.08360436 32.11175096 23.72913007 C 32.19887918 31.25557551 28.61532150 C 31.66717381 30.65574077 27.47103880 C 32.25975968 30.86797692 26.22686842 C 33.39406491 31.67969845 26.10758204 C 34.06839122 31.87340256 24.76638894 C 33.32243501 32.07527311 28.50465112 C 33.91257381 32.28568019 27.25688299 C 37.17922947 30.77674898 23.33833070 C 37.24246593 31.43642633 24.72879765 C 36.20016239 30.48803429 25.35526434 C 34.98593573 30.66962583 24.41058191 C 36.82641007 29.10615526 25.06876308 C 37.50463724 29.30439190 23.67650010 H 34.34848499 29.77318450 24.41196786 H 34.72292661 32.76541592 24.82309840 H 34.78484748 32.93681995 27.17196796 H 31.83230365 30.42062937 25.32925926 H 31.73340033 31.09156356 29.58720195 H 33.73687143 32.55877892 29.38954069 H 30.78202390 30.02373516 27.54860246 H 35.95805027 30.65111305 26.41111694 H 37.56686033 28.84888107 25.83808732 H 38.59124750 29.15633471 23.73576716 H 36.94406260 32.49226846 24.72374359 H 36.07254592 28.30765911 25.06417316 H 38.23392238 31.35288493 25.19452648 NAME = C7H10N2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2 # SMILES : NCc1ccccc1N # Smarts: Unknown # Reference code: QIRGAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.69568420 36.18842816 29.74921950 N 19.82969167 36.72963053 28.79478453 C 20.36577748 36.24870793 31.11222864 C 21.18230445 35.65651531 32.07194180 C 22.34838848 34.99610796 31.68607191 C 22.67781548 34.93572581 30.33018948 C 22.21459273 35.44075049 27.86590081 H 20.25199469 37.03971825 27.92657906 H 19.16708181 37.40759934 29.15544711 H 19.45322186 36.76584835 31.41619791 H 20.90501799 35.71638590 33.12445742 H 22.29959058 36.46790274 27.46403920 H 21.35898061 34.99277960 27.33161438 H 23.37028680 33.74540275 27.73246650 N 23.41414732 34.72399715 27.44709910 H 22.99553975 34.53197128 32.42915769 H 23.58798046 34.41653158 30.02595680 H 24.24804414 35.12103702 27.88061493 NAME = C5H4N4O:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) # SMILES : O=c1[nH]cnc2c1nc[nH]2 # Smarts: Unknown # Reference code: GEBTUC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.85300317 35.37030763 35.98543414 N 24.40800351 31.70343549 35.97601328 C 24.40132133 34.17647635 35.31978551 C 24.66140250 33.04173030 36.17601490 C 24.84431318 31.11783475 37.07046862 H 24.80813105 30.05113100 37.26911721 H 24.70664172 36.22233627 35.44856840 N 25.66793885 34.42269599 37.99119099 N 25.37299457 32.00744185 37.98169175 H 25.76962069 31.80124066 38.89161429 C 25.43254538 35.44946115 37.21623344 C 25.26455260 33.25634569 37.42305258 H 25.70908766 36.44976043 37.55358120 NAME = C21H20O4(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H20O4/c1-24-20-9-5-3-7-16(20)11-13-18(22)15-19(23)14-12-17-8-4-6-10-21(17)25-2/h3-15,22H,1-2H3/b13-11+,14-12+,18-15- # SMILES : COc1ccccc1/C=C/C(=C/C(=O)/C=C/c1ccccc1OC)/O # Smarts: Unknown # Reference code: AWUJEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.21391409 21.74039438 32.58984014 H 11.49561263 21.96942270 31.56473974 C 10.50106699 21.11657993 35.20822278 H 10.22380554 20.86316688 36.23110455 C 10.95109280 20.11076931 34.36166094 H 11.02440121 19.08511001 34.72060510 C 11.30758644 20.42712497 33.04920034 H 8.02166787 19.92421773 42.96462476 C 10.99918547 24.41489926 31.73798710 H 12.05982228 24.20182173 31.53180919 H 10.82622016 25.49311563 31.66836715 H 10.36981308 23.89635157 30.99778338 C 7.37130559 22.96433380 43.97639739 C 6.98997321 22.83551170 45.31720473 H 6.96205471 21.85795776 45.79275841 C 6.64107371 23.96638981 46.05474327 H 6.34645972 23.85246710 47.09787263 C 6.67020977 25.23158553 45.46512605 H 6.40087593 26.11493363 46.04227964 C 7.05005157 25.35673245 44.13446622 H 7.07776515 26.34674758 43.68070897 C 7.40771518 24.24319567 43.35342868 C 7.81194703 24.34654667 41.95952924 H 8.11191823 23.40384094 41.50235978 C 7.84364782 25.46911925 41.20531890 H 7.54209635 26.43716965 41.61054188 C 8.26096614 25.55331779 39.80134982 C 8.70233024 24.41140609 39.05762952 H 8.74661217 23.42524979 39.51076494 C 9.08722742 24.55220968 37.72781307 C 9.54010707 23.41907038 36.94703194 H 9.55316805 22.46556864 37.47668864 C 9.92346464 23.52485427 35.65134224 H 9.87893841 24.51749099 35.20388099 C 10.39070625 22.45460689 34.78783337 C 10.76056358 22.75221002 33.44515435 C 7.70766363 20.60189404 43.76445681 H 8.41301957 20.52278328 44.60640839 H 6.69822648 20.32133780 44.10348070 O 7.72244272 21.90543244 43.19084996 O 8.21760652 26.70437109 39.25139650 O 9.04940522 25.73901821 37.13623992 H 8.69748643 26.37595936 37.89330490 O 10.64340783 24.05594318 33.06920424 NAME = C26H19NO3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C26H19NO3/c1-16-8-10-18(11-9-16)22-15-20(17-6-4-3-5-7-17)24-21-14-19(29-2)12-13-23(21)30-26(28)25(24)27-22/h3-15H,1-2H3 # SMILES : COc1ccc2c(c1)c1c(cc(nc1c(=O)o2)c1ccc(cc1)C)c1ccccc1 # Smarts: Unknown # Reference code: VELTOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.06122813 34.95628845 29.97446727 H 10.87542111 33.68790264 29.64763925 O 22.17458995 26.18199724 26.61894711 O 19.04998517 30.06815706 24.26657230 C 18.17626593 24.67416965 29.60491187 H 18.35489665 23.69056658 30.03868793 C 20.18078993 27.57652326 26.74693095 H 19.92993122 27.19449506 27.72821292 C 18.12313260 29.07371223 26.75511896 C 17.72234970 27.20858849 28.48301638 C 19.33947237 28.54135743 26.14948274 C 20.88377202 28.60603211 24.25424687 H 21.14052333 29.03829553 23.28859215 C 17.44491405 28.54504653 27.89130409 C 19.73903850 29.06861239 24.90990220 C 21.67171561 27.62981552 24.83785839 H 22.56831759 27.25851292 24.34401557 C 21.32547268 27.12053874 26.10193352 C 17.54613778 30.23479813 26.18395754 C 17.49318424 26.04498943 27.73211735 H 17.14551350 26.13435758 26.70312222 C 16.00526501 30.51238982 27.87467544 H 14.98670109 30.44614890 30.43984087 C 16.40451108 29.28423438 28.44008987 H 15.86548622 28.86689388 29.28952062 C 18.16662712 27.08503756 29.80694994 H 18.34964429 27.98465375 30.39514585 C 17.71528770 24.78833196 28.29072430 H 17.52793244 23.89348013 27.69742992 C 18.40018336 25.82521790 30.36125537 H 18.75671873 25.74449343 31.38808152 C 21.84730680 25.63399380 27.89352290 H 21.85745087 26.40599925 28.67977155 H 22.62314663 24.89195105 28.10566557 H 20.86106392 25.14367026 27.88411022 O 17.50623371 31.66905310 24.25309164 H 11.71379403 33.72775178 31.21064668 N 16.54520585 30.93242303 26.72560805 C 14.95126389 31.35804303 28.47199539 C 14.35373258 32.37127499 27.70139851 H 14.69082169 32.50653098 26.67481334 C 12.92625870 33.01770908 29.56550949 C 14.52611874 31.19854055 29.79963205 C 13.53210161 32.01567515 30.33339835 H 13.22575025 31.87717041 31.37148214 C 17.99800233 30.75007846 24.85877118 C 13.36130084 33.17939353 28.24009564 H 12.91030386 33.95634241 27.62009716 NAME = C19H17ClN2O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C19H17ClN2O2/c1-23-17-8-4-13(5-9-17)18-10-16-12-24-19(11-22(16)21-18)14-2-6-15(20)7-3-14/h2-10,19H,11-12H2,1H3/t19-/m0/s1 # SMILES : COc1ccc(cc1)c1nn2c(c1)CO[C@@H](C2)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: AWUVUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 72.27057975 75.28055403 64.48030448 N 74.36584317 76.96873248 64.97213714 C 74.93868783 81.55262200 64.60498683 H 74.00724214 81.56477272 64.03912560 C 75.60796124 82.75045704 64.81037228 H 75.21618566 83.68845342 64.41876226 C 73.49037904 78.84456979 64.24291696 H 72.83021073 79.56813347 63.77963636 C 73.28638905 77.47777597 64.32097128 C 72.22466981 76.54708977 63.82098567 H 72.32836704 76.39906259 62.72744213 C 73.59030836 74.72650167 64.46872489 H 73.97972679 74.74126845 63.43132282 H 75.56423128 75.28440075 65.22652504 C 73.53818440 73.30152570 64.95830195 C 74.47506971 72.37025775 64.49881834 H 75.21274071 72.66574339 63.75074625 Cl 73.51984067 69.04673956 66.52374159 O 77.39436051 83.99961687 65.67975515 N 75.25359122 77.91156859 65.34305866 C 76.81065433 82.77151926 65.53066761 C 77.32797647 81.57239048 66.03912549 C 76.64350609 80.37731063 65.82507165 H 77.04716600 79.44712676 66.22229809 C 75.43964182 80.33789618 65.10758303 C 74.73327820 79.07134786 64.89395850 C 74.51457531 75.57886779 65.35408230 H 74.24218219 75.44503258 66.41266475 C 74.48084521 71.06118072 64.97738449 H 75.20919929 70.33776263 64.61608043 C 73.52888247 70.68174835 65.92346293 C 72.58025207 71.59181800 66.39033159 H 71.84040413 71.27673763 67.12386984 C 72.59242979 72.89924184 65.90763152 H 71.85025045 73.61355952 66.26050377 C 78.61722803 84.06837997 66.40472608 H 79.40995357 83.47582623 65.92034773 H 78.90479726 85.12448479 66.40421041 H 78.49209375 83.72651093 67.44472423 H 78.25880750 81.55671778 66.60223859 NAME = C17H25NO:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H25NO/c1-12(2)16(19)18(13(3)4)15-11-9-8-10-14(15)17(5,6)7/h8-11,13H,1H2,2-7H3 # SMILES : CC(N(c1ccccc1C(C)(C)C)C(=O)C(=C)C)C # Smarts: Unknown # Reference code: AXOPOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.94925283 31.20930751 28.01235945 C 30.03189923 31.74663171 27.75225466 C 29.04870492 33.50274638 30.15984139 H 28.33490241 33.38877754 29.33647910 H 28.49370244 33.41243304 31.10381286 H 29.48208820 34.51183528 30.12448097 C 30.23652090 30.40043961 25.62291012 H 30.77336905 29.56084326 26.08947245 H 32.62840667 28.81379942 29.03005333 H 34.75846839 29.36072447 29.65157854 H 34.12607660 29.13442901 27.15826517 H 31.25214055 32.69355290 24.60987016 N 30.77085148 32.36343858 28.73982322 C 33.26291608 32.24961909 28.42882504 C 32.05777159 34.37784371 28.47897551 H 31.10104456 34.89100634 28.56621595 C 32.05344399 32.97219597 28.53631677 C 33.48239720 30.71843120 28.51880996 C 34.42002491 33.02109333 28.19365551 H 35.37284748 32.50943093 28.06784387 C 34.41922947 34.40777803 28.11975516 H 35.35292946 34.94054035 27.94027043 C 30.52597901 31.69924504 26.32603381 C 32.27657445 29.85005126 28.92697324 H 31.47196307 29.83922059 28.18844857 H 31.84657780 30.14028640 29.89173426 C 34.57898035 30.44228558 29.57807929 H 35.53640210 30.91988954 29.33960334 H 34.26522531 30.80103369 30.56810633 C 33.22220260 35.10426180 28.28128549 H 33.19291985 36.19245323 28.23483796 C 30.13648470 32.42333368 30.09112500 H 29.64087143 31.44703634 30.19765173 C 31.16046719 32.59333277 31.21152031 H 31.93707154 31.81943992 31.19331995 H 31.65898211 33.57082405 31.17398064 H 30.63887766 32.52004526 32.17463654 C 33.96355481 30.22146764 27.13459268 H 33.21758929 30.44216774 26.36089940 H 34.90628090 30.69535793 26.83221859 C 31.02422278 32.75975491 25.67487372 H 31.20753430 33.71723880 26.15480495 H 30.53100792 30.45484556 24.56841752 NAME = C9H12OS2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H12OS2/c1-10-9-5-4-7-11-6-2-3-8-12-9/h5H,2-3,6,8H2,1H3/b9-5- # SMILES : CO/C/1=C/C#CSCCCCS1 # Smarts: Unknown # Reference code: AYATOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 61.77801335 72.25034965 66.92302459 H 61.62111674 71.15732895 66.95309974 C 62.47021064 72.25528336 69.41260998 H 63.52616144 72.23360862 69.12397214 H 62.17109416 71.22639750 69.65788298 S 62.36393438 73.16728846 71.00009140 C 63.13989760 72.49314077 66.26226270 H 60.99328274 72.65282479 66.26534902 C 61.57166699 72.84945608 68.32406264 H 60.51971514 72.70226586 68.61121997 H 61.72836021 73.93507933 68.28161988 H 63.96019654 71.97540206 66.77562201 S 63.64881400 74.26386478 66.11987079 C 63.91342564 73.98526811 71.19879203 C 64.75156809 74.49988051 70.24671513 H 65.72781196 74.86450605 70.57380517 C 64.47132369 74.53401330 68.87550062 C 64.16329874 74.54300205 67.68758791 O 64.15367572 74.04374554 72.53796497 C 65.16444726 74.94659637 72.99695687 H 66.17026283 74.58076416 72.73919083 H 65.01744574 75.95101343 72.57315612 H 65.05822979 74.97629827 74.08558620 NAME = Cl4H8Si5:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/Cl4H8Si5/c1-5-9(6-2,7-3)8-4/h5-8H2 # SMILES : Cl[SiH2][Si]([SiH2]Cl)([SiH2]Cl)[SiH2]Cl # Smarts: Unknown # Reference code: GEDJEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 145, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 22.49881304 16.51086754 14.45016026 Si 24.80813251 17.90781290 17.20734003 Cl 20.84076196 16.97015268 13.28099781 Cl 24.34884733 16.24976166 18.37650227 H 22.17322309 15.29567495 15.25189310 H 26.02332494 17.58222332 16.40560682 H 25.09835591 19.05272856 18.11857138 H 22.26627125 20.50735612 13.53892857 Si 22.95500032 18.36400047 15.82874996 Si 23.41118699 20.21713268 14.45015977 Si 21.10186746 18.82018677 17.20733990 Cl 25.06923824 19.75784707 13.28099773 Cl 21.56115283 20.47823796 18.37650212 H 23.73677684 21.43232484 15.25189327 H 19.88667508 19.14577704 16.40560688 H 20.81164377 17.67527143 18.11857151 NAME = C20H18N2O3(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H18N2O3/c1-13(12-21)19(23)18-17(14-6-4-3-5-7-14)20(24)22(18)15-8-10-16(25-2)11-9-15/h3-11,17-19,23H,1H2,2H3/t17-,18+,19-/m0/s1 # SMILES : COc1ccc(cc1)N1C(=O)[C@H]([C@@H]1[C@H](C(=C)C#N)O)c1ccccc1 # Smarts: Unknown # Reference code: AYULUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.54414840 38.31413452 39.94280269 C 20.23510172 38.92843745 40.82256203 H 20.23174841 38.62671474 39.76303108 H 19.20334763 39.04381767 41.16835838 H 20.73454040 38.15082662 41.42232419 C 22.71602205 41.60754867 40.82676302 H 22.08946033 42.40100055 41.23149775 C 22.15789103 40.33498634 40.63999607 O 20.84754934 40.20190535 41.00209879 C 24.28386397 39.55069653 39.77766398 H 24.89526983 38.75572788 39.35585234 O 27.05550024 39.36740509 38.21060588 H 27.96703917 43.06514242 34.64361669 H 30.05186852 44.40097319 34.90441960 C 30.36441794 43.78144518 36.94983256 H 31.28054373 44.35941807 37.07081182 C 29.88243790 43.01672255 38.01105648 H 30.42077819 43.00179831 38.95999267 C 28.70352280 42.27106605 37.87850574 C 28.02177263 42.29660011 36.65481260 H 27.11523942 41.70446149 36.52624092 C 28.50523778 43.05913949 35.59142768 C 29.67541993 43.80570320 35.73602199 C 27.06510070 42.21506021 39.91486596 H 26.70916682 43.15604416 39.46926245 C 27.11497816 40.40746598 38.83007062 C 28.17053317 41.51151532 39.05982907 H 28.98939246 41.14487563 39.69457739 C 24.84145613 40.82210985 39.96743523 C 24.03999052 41.85125757 40.49012936 H 24.44521052 42.85414171 40.62051584 C 27.37996024 42.41890276 41.41394571 H 26.47265247 42.81819588 41.90792243 C 28.47967434 43.45012215 41.57563014 C 29.67547269 43.18290897 42.12455605 H 30.43538745 43.95602763 42.21478181 H 29.89164979 42.18419700 42.49653302 C 28.16543798 44.75776688 41.09279767 N 26.18377925 41.06691638 39.63214725 N 27.86603881 45.80960275 40.69048164 O 27.79299859 41.22048093 42.04391817 H 27.11288321 40.54934803 41.86837661 NAME = C3H6N6O:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C3H6N6O/c1-8-3(4-5-6-8)9(2)7-10/h1-2H3 # SMILES : [O][N]N(c1nnnn1C)C # Smarts: Unknown # Reference code: GEDXIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 23.85658582 23.14504136 31.06823217 N 23.81935480 22.00208368 31.82395269 C 26.73487317 21.79560972 31.49451828 H 27.81858566 21.74157127 31.35591813 H 26.25253938 20.90288868 31.08353933 O 22.69843709 21.69899587 32.20119833 H 26.48954863 21.87041590 32.55883313 N 27.21407816 23.75890275 30.13209026 N 26.57057281 24.74094092 29.59128445 N 25.24122505 24.66480413 29.85268980 C 25.08714372 23.57217279 30.59280777 C 22.63721186 23.89539422 30.77002855 H 22.91634805 24.75468310 30.15755354 H 21.93242177 23.24492597 30.23817053 H 22.17014191 24.21670279 31.70888697 NAME = C16H28N2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C16H28N2/c1-5-13-7-2-8-14(6-1)17(13)18-15-9-3-10-16(18)12-4-11-15/h13-16H,1-12H2/t13-,14+,15-,16+ # SMILES : C1C[C@@H]2CCC[C@H](C1)N2N1[C@@H]2CCC[C@H]1CCC2 # Smarts: Unknown # Reference code: AZBNON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C -0.27451840 9.34341980 18.42955850 H -1.13671303 10.82756460 19.73659919 H -0.60853817 11.48330449 18.18153615 H 0.27554675 9.32210010 17.47907337 H -1.28771510 8.98184454 18.19841449 H -0.32390985 8.21158830 20.26556862 C 0.95547451 11.24818025 19.65598817 C 2.71846782 9.85667061 22.66954030 C -0.34150283 10.77123333 18.97696404 C 4.01544516 10.33361753 23.34856444 C 0.38947054 8.41872011 19.45268606 C 3.28447179 12.68613075 22.87284241 C 1.65172409 9.00724313 20.10922325 C 2.02221824 12.09760773 22.21630522 C 2.89489898 9.12848423 19.20248305 C 0.77904335 11.97636663 23.12304542 C 2.78335033 10.23544475 18.14231815 C 0.89059200 10.86940612 24.18321032 C 2.15416580 11.51284913 18.72031662 C 1.51977653 9.59200173 23.60521185 N 1.26826969 10.29213142 20.74963105 N 2.40567264 10.81271944 21.57589742 H 0.68722512 12.20624005 20.11957720 H 2.98671720 8.89861081 22.20595128 H 1.90122283 8.29912196 20.90989554 H 1.77271950 12.80572890 21.41563293 H 3.75548900 9.34591172 19.85235519 H -0.08154667 11.75893914 22.47317329 H 3.09507089 8.15644247 18.72622164 H 0.57887144 12.94840840 23.59930683 H 2.19490051 9.87935774 17.28547132 H 1.47904182 11.22549312 25.04005716 H 3.78234913 10.46486525 17.74209925 H -0.10840680 10.63998561 24.58342922 H 1.84211562 12.19008069 17.91053623 H 1.83182671 8.91477017 24.41499225 H 2.91565859 12.04906626 19.30582272 H 0.75828374 9.05578460 23.01970575 C 3.94846072 11.76143106 23.89596997 H 4.81065536 10.27728626 22.58892929 H 4.28248049 9.62154637 24.14399233 H 3.39839558 11.78275077 24.84645510 H 4.96165743 12.12300632 24.12711399 H 3.99785218 12.89326256 22.05995985 H 3.02911551 13.65484984 23.32828731 NAME = C22H15F5NO5P:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H15F5NO5P/c1-28-21(29)13-5-3-4-6-14(13)32-34(30,22(28)11-7-9-12(31-2)10-8-11)33-20-18(26)16(24)15(23)17(25)19(20)27/h3-10,22H,1-2H3/t22-,34-/m0/s1 # SMILES : COc1ccc(cc1)[C@H]1N(C)C(=O)c2c(O[P@]1(=O)Oc1c(F)c(F)c(c(c1F)F)F)cccc2 # Smarts: Unknown # Reference code: AZEHOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.05697950 49.03189612 54.72435612 H 23.75964575 48.93393995 53.88197627 H 22.16457641 48.43199549 54.52237910 O 23.60984227 48.50705233 55.92906681 N 28.13131557 51.74079302 59.19199825 C 28.34855944 50.70479480 58.17024354 C 27.09182045 50.10505129 57.58479590 C 26.57904502 50.65105800 56.40540407 C 25.41721280 50.15457482 55.81456124 C 24.74698146 49.07932048 56.41362018 C 25.25462104 48.51979855 57.59617664 C 26.40965079 49.02633970 58.17193337 C 26.96763264 51.65789937 60.06722986 H 27.09616942 51.48675167 55.93087943 H 25.05226052 50.60489291 54.89437979 H 24.72799084 47.67831727 58.04399117 H 26.79838919 48.56879808 59.08122601 H 27.01373129 52.51537099 60.74367677 H 26.03580589 51.69602240 59.48970931 H 26.98862720 50.72667387 60.65047013 H 22.76701571 50.08815230 54.83986087 F 33.27986697 45.28504894 57.89896804 F 31.48201095 43.50924930 56.85241092 F 28.99124609 44.36146061 56.11247659 C 31.70002247 47.04039522 57.69236970 C 32.05892105 45.70171442 57.53817368 C 31.14194868 44.79502920 57.00419763 C 29.87108100 45.23131398 56.62635201 C 29.52042978 46.57195371 56.78559374 P 29.54563167 49.47026937 58.82913512 F 32.58921145 47.90384114 58.20592748 O 30.76412496 50.40951689 59.32610585 O 29.15645892 48.49022172 59.85551305 O 30.09028037 48.81836771 57.41498602 O 28.79737978 53.73628083 60.10274248 C 29.02557592 52.77812786 59.36642401 C 30.32864804 52.69582891 58.61885589 C 31.14973063 51.55788155 58.62740939 C 32.40091779 51.55436435 58.01543600 C 32.84649597 52.70557688 57.36984733 C 32.04918309 53.85354725 57.35042169 C 30.80980060 53.84859330 57.98248191 C 30.42961833 47.49101527 57.32010469 H 28.89733967 51.17846291 57.34222757 H 33.00620279 50.65081384 58.06102249 H 33.82319217 52.70696621 56.88690859 H 32.40074500 54.75562221 56.85134586 H 30.19063663 54.74455217 58.00879354 NAME = C17H23NO2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H23NO2/c1-17-8-6-14-13-3-2-12(19)10-11(13)7-9-18(14)15(17)4-5-16(17)20/h2-3,10,14-16,19-20H,4-9H2,1H3/t14-,15-,16+,17+/m0/s1 # SMILES : Oc1ccc2c(c1)CCN1[C@H]2CC[C@@]2([C@@H]1CC[C@H]2O)C # Smarts: Unknown # Reference code: AZESTD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.01310548 37.56647091 27.38950942 C 5.93326784 36.42297283 26.94129143 C 6.27628449 35.52078417 28.12860405 C 6.84956733 36.41920401 29.24944009 C 7.47427431 34.57808786 27.92555311 C 5.03979026 34.72851872 28.59196038 C 5.56324360 38.33055778 28.61092321 H 4.25353108 40.17725020 27.06776583 H 4.88188307 38.26855193 26.55604389 H 4.01155251 37.18753143 27.63907914 H 6.86806371 36.84551996 26.53397359 H 5.46408959 35.84892881 26.12896167 H 4.28925648 35.39976247 29.02338986 H 5.28600024 33.97696840 29.35214304 H 4.59791818 34.19335700 27.74259722 H 7.90522801 32.92537649 26.96475545 H 8.25665219 35.13305809 27.37450041 H 6.52325683 38.81126983 28.28915672 O 7.10003908 33.42325831 27.16926538 C 4.36195845 39.66930378 30.42844790 N 5.86670862 37.39063391 29.70625487 C 4.04452268 40.30536402 28.12947258 C 3.19568555 41.34041979 28.51068375 H 2.75374684 41.99407631 27.75553357 C 2.91630648 41.53722041 29.86620794 C 3.50691588 40.70571909 30.81520833 H 1.75774486 43.03148138 29.55190004 H 3.29917014 40.88168601 31.87141663 O 2.08564712 42.53346564 30.31724206 C 7.97024961 34.27505587 29.36841442 H 7.71965172 36.96366005 28.80138468 H 9.06539974 34.20532727 29.40471023 C 7.42953465 35.42379160 30.26480230 C 5.01616806 38.81030787 31.47973375 C 6.24012189 38.09688807 30.92477953 H 6.64076184 35.06132964 30.93912384 H 8.21555423 35.86724107 30.88811584 H 7.57489015 33.30016748 29.68322357 H 4.29985783 38.05466975 31.84102750 H 5.29480026 39.42831223 32.34634368 H 6.60967696 37.36851498 31.65623958 H 7.06378758 38.82680093 30.74614213 NAME = C16H19N3O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H19N3O2/c1-18-9-12(13-8-17-10-19(13)2)14(16(18)21)15(20)11-6-4-3-5-7-11/h3-8,10,12,14-15,20H,9H2,1-2H3/t12-,14+,15+/m0/s1 # SMILES : O=C1N(C)C[C@H]([C@@H]1[C@@H](c1ccccc1)O)c1cncn1C # Smarts: Unknown # Reference code: BABSIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.35651432 16.19729696 17.27906408 H 13.09448044 15.93325914 18.13569155 H 12.71940179 16.64605169 20.44776603 C 15.68640898 18.30269796 17.84699791 C 15.95341362 18.74649307 19.30574635 N 15.92183369 17.51030277 20.06792075 C 15.34682566 16.45844898 19.41274712 C 14.97376150 16.92903245 18.00272480 C 13.43713275 16.94125422 17.84459616 C 12.75184536 17.96285160 18.73652560 C 12.48307619 17.64398478 20.07582637 C 11.92803891 18.59303847 20.93311818 C 11.61943188 19.87149255 20.46216687 C 11.86265422 20.19018900 19.12573249 C 12.42551537 19.24235419 18.26909921 C 15.84060439 18.50075386 14.78146578 C 16.24768838 17.46747704 21.47251824 O 13.18188717 17.15816378 16.44817831 H 15.01670774 19.02816954 17.36653914 H 15.17479466 19.44246281 19.66292044 H 11.18128352 20.61155892 21.13156550 H 11.61416791 21.18164949 18.74654871 H 12.61457012 19.49373203 17.22532316 H 16.16610273 18.34654718 13.74724917 H 14.99672271 17.83430162 14.99624627 H 15.50246479 19.54152039 14.88766471 H 12.22307984 17.09875922 16.31164133 H 11.72693419 18.33003708 21.97176547 H 16.11550715 16.43539252 21.81592539 H 15.58250700 18.12913006 22.05095431 N 16.96291992 18.22630319 15.66256309 C 18.25981928 18.01525124 15.27527035 N 19.06682892 17.83385974 16.30275311 C 18.25812120 17.93470161 17.40967005 C 16.94717126 18.18396860 17.04880004 H 18.54830283 18.01046620 14.22797462 H 18.65783862 17.80944913 18.41136230 H 16.92729911 19.24522309 19.40925928 H 17.28791684 17.78004584 21.64408210 NAME = C16H16Cl4N6P2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C16H16Cl4N6P2/c1-23-21-15(13-9-5-3-6-10-13)25-27(23,17,18)26-16(14-11-7-4-8-12-14)22-24(2)28(25,26,19)20/h3-12H,1-2H3 # SMILES : CN1[N][C](N2P1(Cl)(Cl)N1P2(Cl)(Cl)N([N][C]1c1ccccc1)C)c1ccccc1 # Smarts: Unknown # Reference code: BABWOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 147, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 30.98459185 39.57753869 23.92286277 P 30.38517969 38.35036638 26.24011791 Cl 30.90670259 41.67364938 23.64974719 Cl 32.92512067 39.17716631 23.25318856 Cl 28.63275670 37.20519905 26.54360892 Cl 31.84470990 36.98372214 26.85349840 N 30.36878844 38.06384786 24.50243577 N 29.52018574 38.01132323 22.42942062 N 30.00303901 39.28861167 22.53891322 N 31.25508480 39.73195132 25.65633421 N 30.86403530 40.42886193 27.74961512 N 30.09342336 39.30110627 27.64485103 C 29.69035182 37.33941310 23.53876179 C 29.93666409 40.07734899 21.30929824 C 29.27736809 35.93595289 23.62837323 C 30.04079970 34.99305628 24.33260699 C 29.65071599 33.65635864 24.35983667 C 28.49943025 33.24413741 23.68602068 C 27.73919166 34.17880600 22.97847392 C 28.12285073 35.51662138 22.94912890 C 31.48299168 40.69053429 26.62737010 C 29.44099670 38.88619898 28.88608756 C 32.39224213 41.83588637 26.52932768 H 30.93967893 40.35033030 20.95547422 H 29.45227506 39.44421626 20.56086632 H 29.34820220 40.98925325 21.45644273 H 30.94425482 35.30689695 24.85217997 H 30.25267851 32.93200475 24.90816628 H 28.19431632 32.19820957 23.71296107 H 27.53140732 36.25289208 22.40702739 H 28.35315581 38.84557897 28.76587743 H 29.80253808 37.90398011 29.21815579 H 29.69983233 39.63668468 29.63800550 C 32.09076574 43.01276980 27.23227251 H 31.16293494 43.06696884 27.79969874 C 34.45315297 42.84901304 25.75656167 C 33.58364060 41.76170247 25.79252585 H 35.37711507 42.77947403 25.18282543 H 33.83148613 40.84870145 25.25431497 C 34.14755603 44.01928386 26.45403289 C 32.96485198 44.09551087 27.19402970 H 34.82780677 44.87010874 26.42026759 H 32.71819535 45.00761772 27.73734180 NAME = C8H4F6PS2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H4F6PS2/c9-7(10,11)4-2-1-3-5(8(12,13)14)6(4)15(16)17/h1-3,15H # SMILES : [S]P(=S)c1c(cccc1C(F)(F)F)C(F)(F)F # Smarts: Unknown # Reference code: BADKOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 151, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 30.90097398 31.26162802 28.88795034 P 28.90564871 35.13331803 27.94237990 S 30.12067778 36.51991620 28.45710108 S 27.09567405 34.73331501 28.41973007 C 29.62589627 33.93877466 26.74106767 C 30.07104944 32.66619080 27.15883845 C 30.61656561 31.76602905 26.24064430 C 30.73098683 32.10632462 24.89822028 H 31.15698181 31.39997262 24.18787007 C 30.29752991 33.35497702 24.46933794 H 30.37729844 33.63259138 23.42034011 C 29.74990219 34.26742686 25.37405332 C 29.94791541 32.18040638 28.59184263 F 30.08125121 33.18543611 29.49815086 F 28.74672221 31.59076833 28.81628426 C 29.35006486 35.62012639 24.81284602 F 28.28496402 36.16174288 25.46202170 F 30.36850833 36.51305824 24.89255821 F 29.00319948 35.53158794 23.50441310 NAME = C14H21NO6S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C14H21NO6S/c1-14(2)20-12-11(17-6-22-3)10(19-13(12)21-14)7-5-15-8(16)4-9(15)18-7/h7,9-13H,4-6H2,1-3H3/t7-,9+,10-,11+,12-,13-/m1/s1 # SMILES : CSCO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1CN2[C@@H](O1)CC2=O # Smarts: Unknown # Reference code: BADKUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.51408178 19.52589771 8.02483196 C 8.74709710 17.53006221 7.03482760 H 6.52624166 19.08889300 7.83286088 H 7.80165500 20.14033185 7.16298456 H 7.79640726 17.07323373 6.73331045 H 9.46378888 16.73448272 7.27239309 H 9.14080363 18.11573044 6.19482550 O 7.76866545 19.71319051 13.87743497 C 8.90983999 20.03578975 13.04280390 C 8.93830276 21.58089721 12.96433281 N 8.31154698 21.93991833 14.23033818 C 7.40142778 20.86157150 14.64523691 C 7.95205614 20.96368892 16.09169855 C 8.97726049 21.94114494 15.48283927 C 8.72590622 19.34497480 11.70344932 O 9.84422302 19.71342126 10.87759140 C 10.13171891 18.66841234 9.94256101 O 9.81751063 18.99516996 8.61338051 O 8.12060503 17.63868264 9.38482111 C 9.20279447 17.49677776 10.29852948 C 8.71826253 17.80239426 11.71714252 O 9.66914289 17.25480982 12.63078901 C 9.11576558 16.68165728 13.80777365 S 8.16537157 15.14893134 13.55887406 C 9.48468100 14.05731724 12.95912754 H 9.83520510 19.66844840 13.51645698 H 9.95340647 21.98468237 12.90415322 H 8.34927726 21.95947982 12.11723806 H 6.32970703 21.04806956 14.49202792 H 8.40681737 20.03708755 16.46055974 H 7.77720408 19.69340297 11.25307559 H 11.21079551 18.47833634 9.99095941 H 9.68024183 16.50686449 10.23073144 H 7.71797256 17.38263085 11.88934066 H 7.45403629 20.16960537 8.90984286 H 8.42013535 17.37006608 14.31228079 H 9.97507344 16.48090058 14.45977592 H 9.01694236 13.09410076 12.72669988 H 10.25319998 13.90573833 13.72763804 H 9.94125136 14.46060295 12.04799495 H 7.27803991 21.37776622 16.85098948 O 9.99183934 22.48516207 15.83975172 NAME = C14H11NO2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H11NO2/c16-13-8-9-14(17)15(13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2 # SMILES : O=C1CCC(=O)N1c1cccc2c1cccc2 # Smarts: Unknown # Reference code: UHAVAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.83060328 19.52721947 26.96331744 C 30.07615299 18.63932856 25.42398739 C 29.55545470 17.26327501 25.03014569 H 29.66606061 17.15000764 23.94416674 H 28.47980352 17.22661482 25.24450361 C 30.37941539 16.26006617 25.83917859 H 29.77925072 15.64942152 26.52596299 H 30.95931368 15.56340977 25.22075832 C 31.35139238 17.09323488 26.66425816 O 32.19285596 16.69464718 27.43936086 C 30.40322323 19.43624413 29.01298281 H 29.82295992 18.61485497 28.59531051 O 29.69918703 19.71576817 25.01556222 C 32.86446082 20.10264592 26.25777315 H 33.10764959 19.72437742 25.26587691 C 33.59765614 21.17095463 26.81538143 H 34.41227125 21.61641579 26.24571813 C 33.28503978 21.64322361 28.07044726 H 33.85077878 22.46747070 28.50663982 C 32.22457488 21.07388795 28.81989613 C 31.88277009 21.54930529 30.11230825 H 32.46051321 22.37224408 30.53529907 C 30.84341868 20.98899410 30.82121380 H 30.59186236 21.36453654 31.81281635 C 30.09762765 19.92509551 30.26443719 H 29.27535671 19.48858888 30.83099372 C 31.46862485 19.98956219 28.25968987 NAME = C22H17NO2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H17NO2/c1-14(24)23(15(2)25)22-13-21-17-8-4-3-7-16(17)11-12-19(21)18-9-5-6-10-20(18)22/h3-13H,1-2H3 # SMILES : CC(=O)N(c1cc2c3ccccc3ccc2c2c1cccc2)C(=O)C # Smarts: Unknown # Reference code: BADPAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.42135197 62.60062038 55.76802595 H 56.49723581 62.24540867 53.88591541 H 56.70914613 61.97077779 56.30060929 H 56.17645935 62.80023712 49.56389894 H 56.34228737 62.49085976 51.97197673 C 58.45415174 63.24502196 56.47331408 C 59.35429172 64.03931754 55.79311610 C 59.25497886 64.21643634 54.39371831 C 60.17140865 65.04205922 53.67007610 C 60.07019499 65.19712798 52.31729519 C 59.04656735 64.56616501 51.55782490 C 58.95509994 64.75032571 50.12358395 C 59.86366552 65.54610033 49.38522998 C 59.74086565 65.69805286 48.01669579 C 58.69957257 65.05876423 47.31640976 C 57.79784825 64.27379847 48.00533969 C 57.90294922 64.10272232 49.40593225 C 56.97587262 63.29170760 50.12023705 C 57.07373655 63.12178239 51.47240966 C 58.10545339 63.74821378 52.23334421 C 58.20914326 63.56654282 53.66714744 C 59.61752111 67.61387558 54.60136492 H 60.15922418 64.53483099 56.33382629 H 60.45790141 66.31639027 47.47697786 H 58.61015093 65.18336698 46.23754901 H 56.98676096 63.76974845 47.47774593 H 58.82706114 66.93529177 54.94537325 H 59.45093399 67.78185359 53.52919333 H 59.55022899 68.56762559 55.13152767 H 58.54558951 63.11414932 57.55115592 C 62.43557818 64.98268578 54.53155369 C 61.00058923 67.05058871 54.85245717 C 63.60129779 65.59311717 55.26000733 N 61.22583018 65.73449828 54.37666551 O 62.47573389 63.85675679 54.06701413 O 61.86115337 67.69660525 55.42737964 H 60.80914131 65.82566456 51.82535901 H 60.68413701 66.05200443 49.89021288 H 64.39715125 64.84226267 55.27196262 H 63.32991005 65.88470978 56.28155109 H 63.94397638 66.51153068 54.76918429 NAME = C23H19NO2S2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H19NO2S2/c1-28-22(27)26-23(18-13-7-3-8-14-18)20(17-11-5-2-6-12-17)24(21(23)25)19-15-9-4-10-16-19/h2-16,20H,1H3/t20-,23+/m0/s1 # SMILES : CSC(=S)O[C@@]1(c2ccccc2)C(=O)N([C@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: BADQOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.12651412 34.60356403 30.61133131 C 35.36770034 35.23757258 31.82926352 C 35.54532034 34.86599245 37.23147636 H 34.99284402 35.96361121 34.35419833 H 35.93910739 34.03458541 28.69299789 H 34.14379909 34.17554392 30.41421407 H 34.55996978 35.30477372 32.55567636 H 34.77847938 35.57528158 36.92511668 C 35.38719183 34.12917294 38.40346407 H 34.48399683 34.26275540 38.99857201 H 36.24621846 32.66145195 39.73547935 S 35.65322716 38.88340279 32.06343670 C 35.95623135 36.41288063 34.62753659 C 35.71548932 37.68153324 35.40422017 C 35.20822490 40.05164395 36.81428358 C 34.19218627 39.44956663 36.06986824 C 34.44688664 38.27088123 35.37184542 H 35.01268339 40.97323547 37.36227064 H 33.20012034 39.89906294 36.03194167 H 33.65689876 37.80619655 34.78000434 O 38.92558242 34.94653092 34.18967810 N 36.86070898 35.43334614 35.27454383 C 37.84432866 35.47723931 34.30577629 C 36.61719405 35.80534238 32.09877791 C 37.62906450 35.70884015 31.13093423 C 37.38356835 35.08200561 29.91189427 C 36.70534284 34.70364254 36.45869179 C 37.52840142 33.07967649 38.04547457 C 37.70536686 33.80608782 36.87131904 H 38.17848650 35.02125555 29.16880669 H 38.60240363 33.68992366 36.26722926 C 36.37389423 33.23343547 38.81722324 H 38.30605051 32.38387936 38.36018929 S 38.44548374 39.95191578 32.63606573 O 37.72484421 37.66321224 33.27291596 C 36.98139873 36.43697580 33.42088886 C 37.17234522 38.73926582 32.65703302 C 37.61757119 41.34824608 31.85434135 C 36.72623394 38.28415285 36.16224429 C 36.47378935 39.46448154 36.85980047 H 38.61198769 36.12933263 31.33918488 H 37.30076778 41.09210509 30.83775743 H 38.36655376 42.14921962 31.82633453 H 36.75086672 41.66160998 32.44638746 H 37.71567439 37.83009449 36.20956604 H 37.26997189 39.92604341 37.44349367 NAME = C21H18N4O3S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H18N4O3S/c1-28-16-11-7-6-10-15(16)24-20(26)17-18(29-2)14(12-22)21(27)25(19(17)23)13-8-4-3-5-9-13/h3-11H,23H2,1-2H3,(H,24,26) # SMILES : N#CC1=C(SC)[C](C(=O)Nc2ccccc2OC)[C](N(C1=O)c1ccccc1)N # Smarts: Unknown # Reference code: BAFPUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 63.09965775 76.21507908 83.22510051 S 65.64616820 78.91877588 79.15262693 O 70.36437776 77.61120071 77.87221086 N 67.11359004 77.02019858 76.52289126 C 69.61006819 78.23389110 78.60494694 C 68.16194762 78.26478847 78.53270923 C 67.39119261 78.96105733 79.47024470 C 67.57795406 77.59113365 77.42843538 C 65.07280784 80.60024331 79.54447995 H 64.15795142 80.72231742 78.95305749 H 65.81218807 81.33626646 79.21256587 O 64.21579068 77.75345942 82.34726233 O 67.75614349 81.05479305 82.48874205 N 70.16071314 79.10677179 79.60407386 N 66.23171613 79.37445093 82.19308177 H 65.94447796 78.61668406 81.57128751 N 70.05865200 80.56933718 81.40835805 H 71.06886842 80.56397693 81.45843114 H 69.44802450 81.06425001 82.07504936 C 67.99694046 79.64236249 80.56189762 C 69.41358783 79.78739280 80.53089427 C 63.12434433 76.83877840 82.31817452 H 62.16406658 77.36601503 82.20810865 H 64.84282007 80.73873170 80.60505398 C 67.31781838 80.10996915 81.80088931 C 65.34769634 79.59565727 83.25881421 C 65.47146184 80.60263788 84.22232362 H 66.31675532 81.28014617 84.16492953 C 64.51757582 80.72318961 85.23615982 H 64.62796277 81.51375483 85.97720974 C 63.44118367 79.84467982 85.30378202 H 62.69946328 79.93801629 86.09618569 C 63.30387052 78.82919550 84.35117587 H 62.46155109 78.14309375 84.40765258 C 64.24656174 78.70243884 83.33401887 C 73.59229728 80.35076108 78.84727198 H 74.07021507 81.11706849 78.23803377 C 72.20374222 80.22401147 78.83336434 H 71.58467800 80.87617685 78.21877317 C 71.59846892 79.23572728 79.61080774 C 72.36467018 78.37160775 80.39445674 H 71.86966090 77.59633882 80.97793749 C 73.75314817 78.50463640 80.40313941 H 74.35631539 77.82818240 81.00762618 C 74.36628230 79.49365762 79.63201192 H 75.45130788 79.59287166 79.63765430 NAME = C19H21NO2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H21NO2/c1-3-22-19(21)17-13(2)15-11-7-8-12-16(15)20-18(17)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3 # SMILES : CCOC(=O)c1c(nc2c(c1C)CCCC2)c1ccccc1 # Smarts: Unknown # Reference code: BANBID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.84022000 34.43615529 39.68108509 N 49.31480453 36.58198586 40.92819251 O 48.24697372 41.09918683 41.53616058 O 50.37933770 40.49324784 42.05996838 C 49.23965760 37.77455760 41.52981798 C 49.13131485 38.97343271 40.79395107 C 49.03655986 38.91382013 39.39432009 C 49.10232461 37.64924716 38.77453250 C 49.00970342 37.52295827 37.26931605 H 47.96612228 37.71996964 36.96325308 H 49.60380470 38.31696810 36.79255619 C 49.44711481 36.15780464 36.73083770 H 50.54735523 36.08957851 36.75117482 H 49.14826787 36.06509211 35.67695441 C 48.86005730 35.02493131 37.57164857 H 47.75937803 35.09099394 37.56041255 C 49.36939439 35.12471969 39.00887049 H 50.43107364 34.82384831 39.04932138 C 49.25789379 36.51534637 39.59005393 C 49.24760524 37.75300878 43.01529635 C 50.21623331 37.00025397 43.69462964 H 50.95321528 36.44621780 43.11459711 C 48.27952810 38.44296938 43.75889823 H 47.50085120 39.00583564 43.24444990 C 49.16290844 40.29777389 41.49531225 C 50.55238649 41.70687972 42.84427852 H 51.62187594 41.92984776 42.74940049 H 49.96847730 42.51196338 42.38005159 C 50.15309473 41.48904829 44.29220336 H 50.66070656 40.61188315 44.71287400 H 50.43149032 42.37111924 44.88557568 H 49.07163940 41.33979293 44.38750604 C 48.90497980 40.15913933 38.56029099 H 49.76317389 40.27054240 37.88115179 H 48.00643431 40.11290935 37.92828618 H 48.82826199 41.06086619 39.17315265 C 50.23739073 36.96692264 45.08688058 H 51.00521157 36.39019969 45.60306113 C 49.27578423 37.66633289 45.82154142 H 49.28901409 37.63471901 46.91105817 C 48.29188023 38.39508064 45.15297006 H 47.52676236 38.92801601 45.71774658 NAME = C15H19IO4S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H19IO4S/c1-10-8-12(9-15(2,3)14(10)17)20-21(18,19)13-6-4-11(16)5-7-13/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m1/s1 # SMILES : Ic1ccc(cc1)S(O[C@@H]1C[C@@H](C)C(=O)C(C1)(C)C)([O])[O] # Smarts: Unknown # Reference code: BANMUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.07981632 35.41909671 35.31907458 C 21.54828444 36.76311843 35.93724075 H 20.65405957 37.36734041 36.16215638 H 22.11335012 37.33127023 35.18433709 C 22.33454841 36.67986268 37.24240355 H 22.47280197 37.68420881 37.66579588 C 21.65599619 35.77717315 38.26138686 H 22.28383778 35.69980623 39.15978344 H 20.71394283 36.25914080 38.57056975 C 21.35474856 34.37102236 37.70217077 H 22.32245409 33.93444066 37.39863071 C 20.70333360 33.46205674 38.73888570 H 20.50682991 32.46582053 38.32609098 H 19.74035903 33.86985700 39.07463870 H 21.35615573 33.35269157 39.61508793 O 19.46421532 33.90541016 36.28893521 C 19.99262801 35.70798134 34.27724325 H 19.65126377 34.78431013 33.79565980 H 20.38544221 36.37970749 33.50081214 H 19.11506357 36.18328681 34.73456520 C 22.24729612 34.67409039 34.62650636 H 22.63970495 35.29487027 33.80854616 H 21.89086720 33.72973102 34.19386166 H 23.07832747 34.45684480 35.30580647 O 23.68376015 36.11634303 37.02210679 S 24.96480133 37.09812989 36.98191358 O 26.08718878 36.19862299 37.05073846 C 25.18751987 36.98047259 34.24599167 H 25.54406318 35.96339316 34.40111231 C 25.04368295 37.48796502 32.95762189 H 25.28781899 36.86745281 32.09755062 I 24.35295095 39.55917963 30.83482643 O 24.78376846 38.17051527 37.93621926 C 24.86838244 37.78542059 35.34230447 C 24.42436387 39.09636559 35.16819920 H 24.19491884 39.70943623 36.03811834 C 24.28212188 39.60862442 33.87856497 H 23.93789404 40.63079025 33.73389317 C 24.58511080 38.79797471 32.78234520 NAME = C15H16N6O2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H16N6O2S/c22-11-3-7-19-5-2-8-24-14-12-13(16-9-17-14)18-10-20(12)4-1-6-21(11)15(19)23/h3,7,9-10H,1-2,4-6,8H2 # SMILES : O=c1ccn2c(=O)n1CCCn1cnc3c1c(SCCC2)ncn3 # Smarts: Unknown # Reference code: BANROX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 14.69355906 29.72624161 20.25335529 O 15.68946814 29.49222009 22.31556938 C 12.65828502 29.29694042 21.62734558 C 13.67953978 28.73282094 20.63357252 H 13.19469462 29.64817790 22.51894763 H 12.00683925 28.47484114 21.95890588 H 13.20647963 28.41510000 19.69794922 H 14.19466161 27.88026392 21.09056659 C 14.59075171 30.33031779 18.96648231 O 13.70140477 29.99602327 18.18809396 C 15.59089755 31.34206774 18.70834930 H 15.59694580 31.81594839 17.73234402 S 13.96666455 32.97220476 21.72752567 N 13.06897285 33.60356893 24.19179875 C 12.13267514 33.61003757 25.16456116 N 10.95955149 32.98193240 25.18084990 C 10.75310542 32.20719320 24.10500992 C 11.69090924 32.08303411 23.04256498 C 12.85248407 32.86692789 23.10071903 N 11.13337370 31.16902507 22.16253668 C 9.93244106 30.81143442 22.73109734 N 9.65413604 31.41136180 23.86940167 C 15.62131767 30.06373319 21.23425852 N 16.46836654 31.13666471 20.92136540 C 16.44836600 31.72202708 19.68453503 C 15.49378622 33.57332238 22.53100223 C 16.41024490 32.47076637 23.06644144 C 17.24957761 31.71469630 22.02432926 C 11.79741521 30.44365519 21.07744896 H 12.37212915 34.22311219 26.03613979 H 17.17116409 32.52447662 19.54228027 H 15.98725964 34.20195403 21.77663402 H 15.15089301 34.22219425 23.34733906 H 15.82152574 31.75554771 23.65492561 H 17.12632562 32.93070973 23.76674741 H 17.98310475 32.38719776 21.55967257 H 17.79632625 30.90304378 22.51941093 H 11.01970529 30.07521615 20.39584007 H 12.40489011 31.15814364 20.51064142 NAME = C12H24O4Se:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C12H24O4Se/c1-9(2,13)11(5,6)15-17-16-12(7,8)10(3,4)14/h1-8H3 # SMILES : CC(C([O])(C)C)(O[Se]OC(C([O])(C)C)(C)C)C # Smarts: Unknown # Reference code: BAPPAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 7.14639483 19.91461066 20.95762514 O 7.31295339 19.91461066 24.71233526 O 5.73836660 20.74675477 22.88697772 O 8.72098162 20.74675477 22.78298268 C 6.29749160 20.99209170 20.55156260 C 8.16185662 20.99209170 25.11839780 C 5.11729133 20.96521712 21.59174206 C 9.34205690 20.96521712 24.07821834 C 5.83907974 20.68661407 19.12289655 C 4.12701497 19.81956866 21.34635478 C 10.33233326 19.81956866 24.32360562 H 5.43462747 19.67200049 19.04140873 H 6.69579130 20.76474979 18.44191598 H 3.48528575 19.71237405 22.22968864 H 10.97406247 19.71237405 23.44027176 H 3.48417023 20.01810584 20.47924773 H 10.97517800 20.01810584 25.19071267 H 4.64677419 18.86733092 21.17977787 H 9.81257403 18.86733092 24.49018253 C 8.62026848 20.68661407 26.54706385 H 9.02472076 19.67200049 26.62855166 H 7.76355693 20.76474979 27.22804442 C 7.07990648 22.31692283 20.56425734 C 7.37944175 22.31692283 25.10570306 C 4.37026925 22.29334354 21.72108844 C 10.08907898 22.29334354 23.94887196 H 7.35071966 22.62779964 21.57941150 H 7.10862857 22.62779964 24.09054890 H 8.01196022 22.16987944 20.00553153 H 6.44738801 22.16987944 25.66442887 H 6.51270527 23.12585645 20.08458822 H 7.94664295 23.12585645 25.58537218 H 5.07489758 21.40226321 18.78871794 H 3.93758082 22.58578770 20.75469182 H 10.52176740 22.58578770 24.91526858 H 5.03318908 23.09408441 22.06529507 H 9.42615915 23.09408441 23.60466532 H 3.55046791 22.19339152 22.44348851 H 10.90888031 22.19339152 23.22647189 H 9.38445065 21.40226321 26.88124246 NAME = C16H18N4O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H18N4O2/c1-19(2)16(15-11-7-4-8-12-15)17-20(21)18-22-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3/b17-16+ # SMILES : [O]N([N][C](c1ccccc1)N(C)C)[N]OCc1ccccc1 # Smarts: Unknown # Reference code: CUTTUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.31597897 55.08291118 52.03850299 H 38.54856839 54.30787324 52.02590431 C 38.25118385 54.51869479 46.81241157 N 37.18875956 54.52323395 45.95801281 C 36.58148352 53.25451761 45.58265876 H 35.86395445 52.90265379 46.34266561 H 36.05242173 53.38708364 44.63062573 H 37.36215663 52.49535834 45.47740309 H 36.11185613 55.78955785 44.67789301 C 39.98087171 57.36869905 52.46167940 H 39.73649705 58.37849289 52.79223679 C 38.99728707 56.37789527 52.45092822 H 37.98127369 56.61270463 52.76904731 C 36.36975893 55.70619871 45.74274340 H 35.43259037 55.64969168 46.32236053 H 36.91214274 56.60531830 46.04466060 C 38.91685048 55.81629311 47.12099856 C 38.85921477 56.34653363 48.41626460 H 38.31050930 55.81837064 49.19419741 C 39.64839763 56.48212140 46.12845800 H 39.70909351 56.05234784 45.12901948 N 39.90780958 53.40840160 47.92433170 O 40.94378254 53.43230627 47.23858514 N 39.79756181 53.32687039 49.20645955 O 41.08670474 53.25881023 49.74005718 C 40.95866589 53.36753787 51.17537511 H 40.21090524 52.64240171 51.52922605 H 41.94952816 53.06421674 51.53677017 C 40.61621880 54.76319896 51.63131955 C 41.59279394 55.76748424 51.63505865 H 42.60574465 55.53047051 51.30648658 C 41.27991940 57.06125844 52.04897699 H 42.05104632 57.83175838 52.05305367 C 39.51916320 57.53911457 48.71028683 H 39.47558651 57.93846209 49.72207559 C 40.24422595 58.20148618 47.71929904 H 40.76637908 59.12908812 47.95386769 C 40.31008416 57.67070406 46.42895331 H 40.88756226 58.17804502 45.65644674 NAME = C17H18O5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H18O5/c1-9-4-13(21-11(3)18)6-12-7-15(22-17(12)19)16-10(2)8-20-14(16)5-9/h4,7-8,13,15H,5-6H2,1-3H3/b9-4+/t13-,15+/m0/s1 # SMILES : C[C]1[CH][C@H](OC(=O)C)CC2=C[C@H](c3c(C1)occ3C)OC2=O # Smarts: Unknown # Reference code: BAPPAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.70472028 23.63338174 15.78888120 O 22.56318518 24.81886848 19.47017255 C 22.75268967 24.59815000 18.13408625 H 22.07729550 25.12074495 17.46763662 H 24.20988648 22.11984438 16.56789482 O 24.88982914 21.03369699 19.40249010 O 24.90269621 19.25149417 20.81160206 O 25.56387140 21.63188250 25.10751247 O 24.92225021 19.49435789 25.57109273 C 24.55223293 22.79366142 23.26817356 C 25.09344088 21.48961288 23.73920032 H 24.35663839 20.67966438 23.71259443 C 26.32515345 21.07925712 22.84683517 H 27.18206113 21.68462668 23.17250527 H 26.54691626 20.02023464 23.03177077 C 26.02495216 21.33273245 21.41041676 C 26.14086451 22.48207630 20.72804547 C 25.39442647 22.40310424 19.43820914 H 26.07817197 22.49271472 18.57618166 C 22.51864471 21.88055434 22.07507701 H 22.57673222 21.59503002 21.01529268 H 22.63288644 20.97163649 22.67328165 C 25.23647356 20.38927056 20.57587050 C 25.41882828 20.54384100 25.92031002 C 25.97835034 20.83330976 27.28921004 H 25.55203560 20.13205595 28.01180728 H 25.78301491 21.86830217 27.59012692 H 27.06815009 20.69173141 27.26598963 C 24.28346789 23.21513507 16.62115000 H 25.33837337 23.48014298 16.45469427 C 23.52324562 22.94399838 22.41631276 H 25.20963222 23.65238265 23.44124664 H 26.62451044 23.39839056 21.05996236 C 24.27366383 23.39025528 19.24619393 C 23.49375248 24.08126424 20.15506006 C 23.38721707 24.24146111 21.64921923 H 22.40185282 24.70080748 21.82821837 H 24.14107568 24.96024388 22.00709883 C 23.78102854 23.73129386 17.93042075 NAME = C23H17BrF2N2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H17BrF2N2/c24-23(25,26)22-27-20-14-8-7-13-19(20)21(15-17-9-3-1-4-10-17)28(22)16-18-11-5-2-6-12-18/h1-15H,16H2/b21-15- # SMILES : FC(c1nc2ccccc2/c(=C/c2ccccc2)/n1Cc1ccccc1)(Br)F # Smarts: Unknown # Reference code: BAPWEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.33095247 29.73996322 22.99515426 C 16.58579236 30.72381910 23.63820674 H 15.60098154 30.48074783 24.03770298 C 17.09485855 32.01856436 23.77011058 H 16.51189979 32.79097657 24.27090539 C 23.14692153 26.94465912 19.47081258 C 22.42842974 25.83682191 19.04192241 H 22.88414052 25.12335383 18.35594880 C 21.11932649 25.63398214 19.49894764 H 20.55774167 24.75851751 19.17405144 C 20.52971261 26.54496958 20.36920119 H 19.51642077 26.36635472 20.72735761 C 20.09735107 26.06408816 25.89295752 H 19.75445373 25.16561815 26.40597458 C 21.25846524 26.02724122 25.11586353 H 21.82500235 25.10069538 25.02334661 H 22.60264149 27.13878913 23.85118374 F 24.61427087 31.15561183 21.36581985 N 21.66964869 29.41587874 22.42534450 N 23.33218985 28.93895747 20.79229859 C 22.89527067 29.59168770 21.81749867 C 20.67464287 28.71134973 21.67932058 C 21.23443624 27.67720159 20.80356311 C 22.56659647 27.86183751 20.36227313 H 24.16955763 27.12759468 19.14349975 C 23.82851545 30.68309360 22.34208147 C 19.34143680 28.94882304 21.79757818 H 18.70373720 28.22613721 21.28700643 C 18.61537040 30.01230462 22.48147319 C 19.10318641 31.33004392 22.60425799 H 20.06738967 31.58958119 22.16699625 Br 25.03173414 29.96651359 23.76755857 F 23.14412224 31.73586267 22.86360299 C 18.35176133 32.31657599 23.23946464 H 18.74957211 33.32885531 23.31363634 C 21.45809328 29.62732638 23.87585273 H 20.74749667 30.44643258 24.04688662 H 22.41693964 29.93331852 24.30648652 C 20.97754414 28.37199557 24.56693229 C 19.81637214 28.40154954 25.34362661 H 19.24338551 29.32676270 25.41670620 C 19.37897020 27.25408800 26.00774811 H 18.46970455 27.28956283 26.60792971 C 21.69745816 27.17481227 24.45946574 NAME = C21H18N2O3S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H18N2O3S/c24-18-13-22(12-14-6-2-1-3-7-14)20(26)21-11-10-17(27-21)19(25)15-8-4-5-9-16(15)23(18)21/h1-11,17,19,25H,12-13H2/t17-,19-,21-/m1/s1 # SMILES : O[C@H]1[C@H]2C=C[C@]3(S2)N(c2c1cccc2)C(=O)CN(C3=O)Cc1ccccc1 # Smarts: Unknown # Reference code: BASDOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.93891017 33.90235130 18.50564333 H 31.86897224 33.62179390 17.45469299 C 30.91364609 33.56837128 19.38995855 H 30.03728464 33.02779748 19.03282014 C 31.01499150 33.92851361 20.73670512 H 30.21568548 33.67191638 21.43193594 C 32.13403765 34.62040722 21.19568248 H 32.20618608 34.90217975 22.24730834 O 36.61941573 30.97446310 27.07714189 H 37.14843025 30.18653159 26.87698423 H 38.86535399 31.61792994 27.23322104 H 36.24495167 31.12942686 25.03932637 O 37.77367745 32.50616918 21.78461332 N 35.11520423 34.92126707 21.83567716 C 34.39346353 35.69045974 20.82098409 H 35.07855265 35.90821151 19.98779874 H 34.11950692 36.63873667 21.30098327 C 33.16926069 34.96028386 20.31255007 H 33.86663827 34.84639884 18.27569910 C 36.90425754 33.22063434 22.26295497 C 35.70443564 33.65209745 21.43363199 H 36.05984207 33.74035233 20.39994681 H 34.96289738 32.83263238 21.44797836 S 34.41263727 33.03066372 24.57556624 O 34.54159239 36.34270462 23.54167965 N 36.90982384 33.67725060 23.56740668 C 40.21884278 32.79846432 26.04814993 C 38.97834439 32.23561399 26.34384150 C 37.85568043 32.45577129 25.53845570 C 38.00626529 33.31491726 24.42964253 C 35.69763645 34.31353273 24.12578755 C 35.06176985 35.30540261 23.14140243 C 36.53456362 31.76776050 25.89117674 C 35.34325882 32.76252366 26.12894402 H 34.67257058 32.29713872 26.86027511 C 39.24967553 33.87641648 24.13241682 H 39.33078759 34.53055321 23.26572510 C 40.36051209 33.61462130 24.92852586 H 41.32366648 34.06006230 24.68221079 C 36.01174707 34.94966339 25.46315497 H 36.42990657 35.95261823 25.49948014 C 35.81248336 34.14437705 26.50622837 H 36.07034819 34.39334876 27.53446759 H 41.07086647 32.60038358 26.69804459 NAME = C6H2N4O5:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H2N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2H/b8-4- # SMILES : [N][N]C1=C[C](C=C(C1=O)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: GETFIU01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.34890422 32.78894052 31.23186448 N 23.84373924 32.74251258 32.35954127 N 27.62874072 33.96530349 35.09707901 N 28.32780560 34.07148658 35.97762617 C 26.99631920 33.96800596 33.92624970 C 25.73803469 33.35492154 33.78429341 H 25.23454356 32.87340000 34.62007236 C 25.15595196 33.37723898 32.54179390 C 25.78582037 33.99588728 31.43424834 H 25.29140476 33.97267738 30.46422090 O 27.48092088 34.72397110 29.31752118 N 27.55016279 35.31501102 30.39566026 O 28.87715440 35.13171206 32.98568041 O 28.01384284 36.43409052 30.58614311 C 27.76289053 34.66042717 32.82130949 C 26.98996473 34.62283512 31.57581835 NAME = C20H16F3N3O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H16F3N3O/c21-20(22,23)18(27)26-10-9-19(13-6-2-4-8-15(13)25-17(19)26)16-11-12-5-1-3-7-14(12)24-16/h1-8,11,17,24-25H,9-10H2/t17-,19-/m0/s1 # SMILES : O=C(C(F)(F)F)N1CC[C@@]2([C@H]1Nc1c2cccc1)c1cc2c([nH]1)cccc2 # Smarts: Unknown # Reference code: BAYCAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 33.18053886 22.93575926 35.32681481 C 29.61405313 24.36817637 35.55214979 C 28.43602983 23.73172050 35.13938533 C 28.32957893 23.23052108 33.83902510 C 29.38312304 23.34313321 32.92545612 C 30.54956576 23.97974425 33.34898342 C 32.91252719 24.24315015 35.69846695 H 27.60283198 23.62635640 35.83256773 H 27.40770711 22.74025610 33.52634746 H 29.29197011 22.94549611 31.91482305 H 31.76923823 24.19633383 31.64591308 H 32.84931628 22.50602912 34.47111514 F 32.28717179 28.59206553 29.95245543 F 30.77981477 28.70065878 31.52605168 O 32.88323880 26.16683872 30.80374778 C 32.08020073 28.39769980 31.25764763 F 32.85542158 29.28661966 31.94137528 N 32.18816334 26.56840643 32.93601528 C 31.57193399 27.34325707 34.02724022 C 32.01841371 26.58579382 35.27505368 C 32.04799525 25.11279391 34.83338553 C 30.65767973 24.49818161 34.64902726 C 32.52540668 25.17692832 33.34312551 C 33.50602241 24.48907377 36.91831770 C 32.42252766 26.92481347 31.65285397 H 30.47655241 27.33787436 33.92438892 H 31.91879656 28.38167231 34.02200170 H 31.34425562 26.75299336 36.12287329 H 33.02780356 26.90260599 35.57120392 H 29.70963913 24.74983084 36.56965275 H 33.60160589 25.01984961 33.20099094 H 33.46652664 25.42121853 37.47092471 C 34.17323303 23.28689019 37.32160787 C 34.93930202 22.91725139 38.44011974 C 35.45214934 21.62743487 38.50798292 C 35.21784559 20.69345520 37.47851676 C 34.46496876 21.02824676 36.35738727 C 33.94857760 22.32503493 36.29382714 H 35.12744777 23.63245657 39.24134133 H 36.04707773 21.32845609 39.37069251 H 35.63382882 19.68981165 37.56226917 H 34.28439490 20.30471947 35.56216515 NAME = C10H10O4(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H10O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-6H,3-4H2,(H,11,12)(H,13,14)/t5-,6+ # SMILES : OC(=O)C1=C(C(=O)O)[C@H]2CC[C@@H]1C=C2 # Smarts: Unknown # Reference code: BCOCDC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.75880269 31.75570765 29.87657808 C 22.52229771 31.93439273 32.58276961 H 22.55126764 31.72286979 30.03580508 H 24.85879174 30.82794080 30.45328610 O 21.97776888 30.94552643 32.12192688 C 23.29579654 33.70110108 29.43285301 H 24.41372081 35.53371354 29.23034792 H 22.51690152 33.85325563 28.68776630 H 26.46051529 33.01475316 29.30260134 C 25.23453672 34.07275414 30.76783263 C 24.80037289 34.15383957 33.31627741 C 24.27182228 34.56896248 29.71428844 C 23.37119400 32.41856005 30.22564583 C 25.88220156 32.75563227 30.19787825 C 23.44418044 32.74756609 31.70035026 C 24.43621124 33.64114619 31.98996059 H 26.11423948 35.10510507 34.25274982 H 22.92398314 33.07621369 34.09294871 H 26.00261348 34.80554664 31.02235880 H 26.58237917 32.35223469 30.94072958 O 22.30874942 32.32096630 33.84091708 O 24.13891000 34.06335164 34.35308073 O 25.98767861 34.80651734 33.33107879 NAME = C12H24O11:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1 # SMILES : OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O # Smarts: Unknown # Reference code: BDGPGL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 74.12110776 76.36038493 78.68017930 H 74.27110855 78.09567751 80.28365534 O 73.67928565 78.98263598 75.57009567 O 72.97347149 78.66215583 78.32267501 H 73.60233238 78.68570657 74.64930077 H 72.58682909 79.32834228 77.73118772 C 75.51859586 77.37695214 75.85367459 C 74.83038370 77.20707902 78.65277091 C 76.15630145 76.70795923 78.06428222 C 76.72268547 75.49654666 78.80428762 O 75.34121653 76.86651644 74.56262308 O 75.09341462 77.68341348 79.97172584 O 75.96866401 76.31515394 76.69716661 O 75.87240996 74.36211290 78.78385731 C 77.13434427 73.66027743 75.29902014 C 75.98285104 74.02688058 74.37929296 C 76.35283999 75.05867395 73.29887516 C 76.54265801 76.46667507 73.87889686 C 76.98422355 77.51352729 72.84642027 O 76.57157038 72.86238804 76.36299383 O 75.52538438 72.86278728 73.66390691 O 75.34323255 75.08384278 72.29650584 H 76.89990217 77.52817453 78.12665743 H 76.86529802 75.77788849 79.85615030 H 77.71583661 75.26474550 78.37692684 H 75.92799942 73.95970457 77.89411166 H 77.88087934 73.07878856 74.73499603 H 77.60488505 74.56381484 75.71486901 H 75.16143731 74.43640239 74.98838724 H 77.32229096 74.76257230 72.84547011 H 77.36757241 76.41159373 74.60631035 H 77.75455713 77.04286070 72.20314451 H 75.49744973 77.25067810 71.29167162 H 77.28588923 72.36811690 76.79234969 H 75.13478643 72.26191094 74.31727210 H 75.00037900 74.17137375 72.25509501 O 76.47753649 79.11662925 71.18755827 H 75.77180189 79.62869831 70.76816950 C 74.15002051 77.86636738 76.32742789 C 74.24930779 78.31404881 77.77874979 C 75.87569429 78.04786699 71.94562422 O 77.57063110 78.59062725 73.58493233 H 76.26294330 78.19785055 75.85622532 H 74.92634241 79.18978873 77.82668299 H 75.05087183 78.42958556 72.56753748 H 77.59211696 79.34346896 72.96623015 NAME = C15H22O4(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14+/m0/s1 # SMILES : OCCC[C@@H](C1=C(C)C[C@@H]2[C@H]([C@@H]1O)C(=C)C(=O)O2)C # Smarts: Unknown # Reference code: BEDBAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 55.66455774 59.16089650 56.42298997 O 55.03478305 59.20037701 54.43732728 H 54.41521199 58.48716500 54.66166808 H 56.29054799 57.05933659 55.08875703 C 56.68401956 61.56247542 56.24279984 C 55.19386804 61.89418955 56.42593165 H 54.64043657 61.06743972 56.89430785 H 54.71229659 62.10994103 55.46386069 H 55.07950024 62.77102574 57.07770323 H 57.01455469 59.19902053 52.63094772 H 58.77446399 59.36757193 52.65275627 C 56.97236988 57.90511051 55.26548322 C 57.82799797 57.64961552 56.47276288 C 59.26054346 57.78404407 56.08116136 O 60.24825949 57.73737613 56.77800127 O 59.32567302 57.97980274 54.73046908 C 58.00255190 58.00584384 54.11319946 H 57.95717938 57.12554985 53.45695368 C 57.88761607 59.28713087 53.29595988 C 57.46189668 57.35080252 57.72257420 H 58.22436366 57.20684607 58.48805175 H 56.41759918 57.23815950 58.01377537 C 57.75819468 60.50405790 54.18786722 C 56.90658746 60.45404411 55.23335768 C 58.63702495 61.66181878 53.82149449 H 58.48189175 62.54831682 54.44373958 H 58.47808206 61.94914198 52.77036929 H 59.69601339 61.37061157 53.90900691 H 57.16514367 62.47224086 55.85470684 C 57.35913191 61.24249899 57.59575177 H 57.05929418 62.00477735 58.32955931 H 56.97368665 60.28368844 57.98363518 C 58.88576236 61.17906358 57.51674434 H 59.19413592 60.51809650 56.69357169 H 59.28779637 62.17782310 57.27988668 C 59.55150447 60.67056273 58.78257369 H 59.17453184 59.65926338 59.02046473 H 60.63993698 60.58728312 58.62154707 O 59.26355362 61.58356398 59.85562414 H 59.70347349 61.25483580 60.65296337 NAME = C14H20O8:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H20O8/c15-11-3-1-4-12(16)20-8-10-22-14(18)6-2-5-13(17)21-9-7-19-11/h1-10H2 # SMILES : O=C1CCCC(=O)OCCOC(=O)CCCC(=O)OCCO1 # Smarts: Unknown # Reference code: BEDNAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.45907693 24.60841002 16.66452973 H 18.96597095 27.43976108 17.37493815 H 17.87969093 26.40149039 15.33414161 H 18.52059139 27.69937295 14.33304241 H 19.94598398 25.70196489 14.13697423 C 16.40549907 30.36745475 18.08210978 O 17.60065924 29.63596665 17.73102045 C 17.46944408 28.77162741 16.68483952 O 16.44408832 28.64406855 16.04960233 C 18.76087375 28.01824253 16.45920451 H 15.62465352 29.65771840 18.39000783 H 16.03579255 30.92304431 17.20785818 H 19.57857548 28.75273434 16.39013656 C 18.63345322 29.76893976 22.00831347 C 18.37878628 30.71103529 20.85058490 O 17.10310758 30.57138805 20.38245109 C 16.76004717 31.32243922 19.19597613 H 17.77131422 29.10144564 22.13435451 H 17.60356882 31.96912664 18.92401585 H 15.88606630 31.94025901 19.44342401 C 20.02108758 26.31906024 15.04517325 C 20.27575453 25.37696467 16.20290178 O 21.55143321 25.51661194 16.67103563 C 21.89449362 24.76556077 17.85751059 H 20.88322657 26.98655435 14.91913220 H 21.05097197 24.11887335 18.12947086 H 22.76847450 24.14774098 17.61006270 C 22.24904172 25.72054524 18.97137694 O 21.05388156 26.45203335 19.32246627 C 21.18509682 27.31637282 20.36864698 O 22.21045244 27.44393136 21.00388446 C 19.89366704 28.06975747 20.59428220 H 23.02988726 26.43028159 18.66347887 H 22.61874825 25.16495570 19.84562854 H 19.07596533 27.33526563 20.66335012 C 19.93794291 28.98327896 21.81787225 O 19.19546385 31.47958999 20.38895700 H 19.68856982 28.64823895 19.67854860 H 20.77484985 29.68650961 21.71934511 H 20.13394940 28.38862704 22.72044431 H 18.70855681 30.38603511 22.91651248 NAME = C21H18N2O:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C21H18N2O/c1-2-23-20-6-4-3-5-18(20)19-13-16(9-12-21(19)23)22-14-15-7-10-17(24)11-8-15/h3-14,24H,2H2,1H3/b22-14+ # SMILES : CCn1c2ccc(cc2c2c1cccc2)/N=C/c1ccc(cc1)O # Smarts: Unknown # Reference code: WADCOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.92056545 55.27244244 51.91413266 H 49.62350901 55.32776566 50.28367091 C 52.57466460 54.62151293 51.27048417 C 52.89873616 54.94482138 49.94955022 H 52.42440380 55.77676878 49.42978670 C 53.18318049 53.52194834 51.93884686 O 51.99164102 48.43254617 61.97833716 H 52.91756657 48.15701044 62.07372337 N 52.27488030 51.98510323 56.60680545 C 52.60567211 53.47196763 53.26171873 C 52.80280757 52.64776012 54.36874805 H 53.52372088 51.83085220 54.35272342 C 52.04428131 52.84975567 55.53109614 C 51.12590475 53.92948337 55.58236737 H 50.58356506 54.12048019 56.50805089 C 50.93315302 54.78016889 54.49975906 C 51.67076714 54.54236685 53.33566696 C 51.32928690 51.68344652 57.42503177 H 50.29102682 52.03418847 57.27125440 C 51.53734970 50.84152887 58.59655647 C 50.45045944 50.52023575 59.42873766 H 49.46050605 50.91005183 59.18496248 C 50.60942791 49.71813682 60.55213329 H 49.76747449 49.46938740 61.19644532 C 51.87780559 49.21740744 60.86409993 C 52.97587571 49.52689710 60.04570927 C 52.80550067 50.32966773 58.92802014 C 49.47046914 55.90438690 51.20494596 H 48.84694120 56.77634174 50.96572921 C 50.80905180 56.34855020 51.79724135 H 51.34864373 56.99861775 51.09425386 H 50.65242084 56.94437938 52.70760183 H 50.23347691 55.61252493 54.57452309 C 53.85408006 54.15951871 49.30603754 H 54.12480975 54.39103494 48.27600207 C 54.47028392 53.07559197 49.95478981 H 55.21168014 52.48257577 49.42045060 C 54.13871071 52.75151850 51.26831109 H 54.61500200 51.90718810 51.76727980 H 53.96463113 49.13383885 60.29413757 H 53.64976562 50.57722037 58.28564163 NAME = C10H11NOS:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H11NOS/c1-7-9(12-10(13)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,13)/t7-,9-/m1/s1 # SMILES : C[C@H]1NC(=S)O[C@H]1c1ccccc1 # Smarts: Unknown # Reference code: UJOHEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.12377688 59.25013394 42.73982049 C 44.86164555 60.35280231 43.80872478 C 43.95872839 58.93014894 41.80475603 C 42.97586715 59.65049023 45.29397340 C 41.64790035 59.71612121 45.71378066 H 46.67031382 59.50535462 41.22203028 H 45.46119142 58.33428924 43.24652409 H 45.52696858 60.17074576 44.66908506 H 43.58506755 59.83394438 41.30646008 H 44.28136262 58.22002012 41.03140849 H 43.12847813 58.47449968 42.35918288 H 43.65713494 58.93545711 45.75934386 H 41.29489287 59.05107390 46.50174002 S 47.03759609 62.37011094 41.30487631 O 45.32923833 61.57310435 43.16829894 C 46.20419670 61.25285091 42.17366856 C 43.44351642 60.49857881 44.28255593 C 40.77749150 60.64141718 45.13415774 C 41.24364863 61.49890259 44.13652760 C 42.56982484 61.42772636 43.70857967 H 39.74130887 60.69988325 45.46655620 H 40.57204803 62.23153480 43.68921142 H 42.93909514 62.10297357 42.93808089 NAME = C17H20N4S(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H20N4S/c1-20(2)16-9-7-6-8-14(16)15(13(11-18)12-19)10-17(22-5)21(3)4/h6-10H,1-5H3/b17-10+ # SMILES : CS[C](N(C)C)/C=C(\c1ccccc1N(C)C)/[C](C#N)C#N # Smarts: Unknown # Reference code: BEPFEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 44.26869442 60.28363970 54.37182484 C 45.17552148 58.03025355 51.84423232 C 44.19541069 59.00046253 52.12595278 C 43.20784890 59.38429821 51.18242828 C 44.21215790 59.71166085 53.35440444 C 46.06787611 54.86706419 52.25816491 H 45.64605308 54.62480844 51.27367580 H 45.31174683 55.38593833 52.85230049 C 45.05657221 57.27332130 50.56805604 C 46.08428186 57.22495406 49.58249358 C 45.92056869 56.33321407 48.50522596 C 44.77172025 55.55678121 48.36407720 H 44.68109889 54.88996470 47.50641044 C 43.73552919 55.66124690 49.28822705 H 42.82087564 55.08191696 49.17405983 C 43.89253683 56.51714021 50.37586480 H 43.10957263 56.57653831 51.13151314 S 48.88314523 57.36850509 53.36735854 N 47.25724940 55.70134231 52.13917620 N 47.24084517 58.01694426 49.69524722 C 47.31280253 56.95267775 52.66895453 C 46.25331993 57.85185206 52.74849618 H 46.31932227 58.59586578 53.54069183 C 48.85352910 59.17610565 53.45048577 H 49.89478086 59.47805907 53.61284119 H 48.48959425 59.59377496 52.50619527 H 48.24114099 59.53453622 54.28434287 C 48.41035297 55.01957839 51.57155729 H 48.80441751 54.24587063 52.25070792 H 48.10162245 54.53065218 50.63555218 H 49.20319120 55.74002039 51.35365719 H 46.34358575 53.92852065 52.76589763 H 46.68818463 56.27441515 47.73689741 C 47.06170120 59.46185803 49.82125439 H 47.98002157 59.90922677 50.22610576 H 46.85337161 59.93314978 48.84182522 H 46.23793383 59.70362832 50.49623170 C 48.37450986 57.68655016 48.85102218 H 48.24188351 57.97911825 47.78951326 H 49.25651543 58.21831171 49.23236693 H 48.58202856 56.61069480 48.88939235 NAME = C21H21ClN2O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H21ClN2O/c1-24-8-6-15-17(11-24)21(25)16-10-14(22)9-13-5-4-12-3-2-7-23-20(12)19(15)18(13)16/h2-3,7,9-10,15,17,19H,4-6,8,11H2,1H3/t15-,17+,19+/m1/s1 # SMILES : CN1CC[C@@H]2[C@H](C1)C(=O)c1c3[C@H]2c2ncccc2CCc3cc(c1)Cl # Smarts: Unknown # Reference code: BEQGOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.38841883 10.81701402 19.32701368 Cl 24.60599989 9.30933010 18.93321738 H 24.03631724 12.03796440 18.15173951 C 25.44913678 15.81066268 21.43493401 C 24.50415890 16.99883845 21.27988100 N 23.78793813 16.92447211 20.01351000 C 24.70200438 16.95439503 18.87596280 C 25.67865645 15.77959779 18.92063619 C 24.98879637 14.47171168 18.55012076 C 25.53497068 13.21175281 19.14655975 C 26.43380379 15.73068171 20.25928555 C 22.75839692 17.94139282 19.90135284 O 24.06412057 14.43459532 17.74972843 H 26.00738972 15.90619265 22.37931325 H 24.84965898 14.88908556 21.50406374 H 25.08416120 17.95042214 21.36471193 H 23.76508943 17.00405413 22.09435451 H 25.28306263 17.90579331 18.84404978 H 24.10907672 16.89290909 17.95465584 H 26.43436161 15.93550017 18.12960347 H 27.07659397 16.62396713 20.28877902 H 22.05421368 17.85052484 20.73948528 H 22.19987921 17.79883386 18.96695507 H 23.16434099 18.97826480 19.90543154 C 26.51194750 10.80343340 20.15788755 C 27.15101392 11.99808342 20.49043228 H 26.88529383 9.85522000 20.54411459 H 28.55219656 11.00137350 21.76568093 H 29.83437280 11.53325101 19.80142828 C 28.40008640 11.99782083 21.32904974 C 29.65455221 12.35466175 20.51440230 C 29.69705186 13.65028921 19.71556433 C 30.87022637 13.88738193 18.98854250 C 31.01646538 15.03268256 18.21531660 C 29.95530395 15.93241263 18.18914744 N 28.82563673 15.73724209 18.87444733 C 28.68326483 14.63252061 19.62341854 C 27.35302650 14.50677465 20.37943378 C 26.65396859 13.21865439 19.99532424 H 28.29139960 12.68912932 22.17900521 H 30.52188938 12.35041765 21.19420137 H 31.67937953 13.15518233 19.03488297 H 31.92645749 15.22175112 17.64715142 H 30.00661780 16.84921812 17.59685117 H 27.61747573 14.42654268 21.44766549 NAME = C20H22O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H22O2/c1-20(2)16-9-10-18(17(20)12-16)22-19(21)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-18H,9-10,12H2,1-2H3/t16-,17-,18-/m0/s1 # SMILES : O=C(c1ccc2c(c1)cccc2)O[C@H]1CC[C@H]2C[C@@H]1C2(C)C # Smarts: Unknown # Reference code: BESVIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.07520867 21.07922345 43.04010492 H 29.34251502 21.45179997 43.13051286 H 30.43643796 22.00138273 44.41170598 H 31.14789287 22.01697292 40.75115644 H 29.42413856 22.41669635 40.83155873 C 30.43325373 22.80254500 41.03832760 H 30.59946421 23.65430108 40.36833149 C 29.79250916 24.34910686 43.12644877 H 28.79107642 24.15085964 43.53395658 C 29.73937848 25.48465566 42.11116418 H 29.19730450 25.17684884 41.20849885 C 31.14947876 26.01267829 41.76473576 H 31.32494792 26.87707852 42.41913540 H 31.16114291 26.40032005 40.73890442 C 32.27837529 24.97333759 41.99052244 C 31.86483922 23.90544780 43.00818113 C 30.58513892 23.13401438 42.52234844 C 30.97933207 24.56199527 44.10445708 H 30.89323337 23.95230958 45.00892846 H 31.21460330 25.59193830 44.40181967 C 28.30256118 27.38895579 41.86826496 C 27.52279996 28.42586051 42.60395777 C 26.81261331 29.35102876 41.85977388 H 26.84917252 29.28804401 40.77182546 C 26.75805343 29.46072722 44.65901681 H 26.73505408 29.50497520 45.74894110 C 27.49174311 28.48663197 44.02325442 H 28.05409691 27.75337576 44.59711558 O 28.95456594 26.55685622 42.72019659 O 28.34909809 27.29405419 40.65391204 C 26.05010415 30.36340637 42.48652395 C 26.01961477 30.42292255 43.92089754 C 25.31418514 31.32270529 41.74190689 H 25.34076483 31.27341263 40.65251975 C 24.58037440 32.29795853 42.38110335 H 24.01921327 33.02927136 41.79967950 C 24.55066522 32.35602960 43.79462247 H 23.96638643 33.13225795 44.28886883 C 25.25436650 31.43920594 44.54663179 H 25.23052567 31.48496707 45.63643834 H 32.56641701 24.49331181 41.04434753 H 33.17562927 25.49670977 42.35205882 H 32.72175643 23.29180178 43.32240278 NAME = C21H24N2(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2/t21-/m0/s1 # SMILES : c1ccc2c(c1)N([C@H]1CN3CC[C@H]1CC3)c1ccccc1CC2 # Smarts: Unknown # Reference code: BEWDOW10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.15551377 30.39228316 34.72563516 C 20.44923512 29.88927356 35.37932715 C 22.09868100 28.64527156 33.89375488 C 23.13750210 28.64531903 32.96205237 C 23.65995477 29.85824094 32.51093221 C 23.14522340 31.06130069 32.99230252 C 22.11492777 31.06064399 33.94079234 C 21.58269635 29.84203422 34.39849693 H 17.07685228 31.55723296 33.66217152 H 18.34787819 30.37453589 35.47484611 H 18.86065023 29.66422076 33.95174492 H 20.26930445 28.88812286 35.79520773 H 20.71577981 30.55098789 36.21774878 H 21.68633055 27.69896091 34.24868651 H 23.53633382 27.70264723 32.58807057 H 22.80897511 31.17188899 36.68556683 C 20.12107785 33.88076307 33.34936496 C 18.88899940 34.30318446 32.86292424 C 17.78156096 33.46459870 32.97278155 C 17.94150848 32.21850404 33.57151864 C 19.16641052 31.77171051 34.08681123 C 20.28659844 32.63117117 33.97661137 N 21.57283417 32.26882836 34.47640172 C 22.49771746 33.34657332 34.86478758 C 21.79343114 34.33986840 35.85920846 N 22.46769636 34.41682561 37.15559177 C 23.83514104 34.91853376 36.96471627 C 24.62248546 34.03416389 35.95371236 C 23.75057170 32.81555504 35.60152184 C 23.36006645 32.09497127 36.90242247 C 22.51267400 33.07594579 37.75887979 H 20.98351415 34.53451131 33.23510003 H 18.80199684 35.28148855 32.39000198 H 16.80626937 33.77404230 32.59868982 H 23.53834184 32.00849945 32.62276649 H 22.86015542 33.91069549 33.98046120 H 20.75884404 34.01608573 36.03014410 H 21.75615622 35.35275075 35.43457951 H 23.77039044 35.95906114 36.61570480 H 24.32766248 34.93562659 37.94721531 H 24.86734925 34.59883213 35.04127985 H 24.31398811 32.13508604 34.95301170 H 24.27744414 31.79807442 37.43174168 H 22.91835409 33.17282172 38.77606168 H 21.47551718 32.72320466 37.85173009 H 25.57487430 33.69161925 36.38262666 NAME = C15H20O5(5):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H20O5/c1-19-11-7-5-10(6-8-11)14(17)15(18)13-4-2-3-12(9-16)20-13/h5-8,12-13,15-16,18H,2-4,9H2,1H3/t12-,13+,15-/m0/s1 # SMILES : OC[C@@H]1CCC[C@@H](O1)[C@@H](C(=O)c1ccc(cc1)OC)O # Smarts: Unknown # Reference code: BIBZIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.33762889 31.94327731 11.52779527 H 38.15204636 29.16009771 16.01611545 H 38.18360419 29.18529220 20.35939860 O 38.04692677 28.88239213 18.49952060 C 41.53778779 32.26515270 18.20874471 H 41.26768169 31.82269118 17.23227895 H 42.28329566 33.05329219 18.03262992 C 40.28107586 32.86918129 18.83057965 H 39.80794513 33.53832684 18.08034138 C 40.52740956 33.64724048 20.12318538 H 41.13454804 34.53653468 19.89557651 C 39.20243908 34.04756718 20.77974499 H 38.69332917 34.80051978 20.15333576 C 38.14519423 32.09041830 19.61785236 H 37.61134345 32.74619164 18.89899709 C 37.34700282 30.77279646 19.74341641 H 36.28948363 31.04645295 19.91968754 C 37.46133322 29.96263423 18.43737011 C 36.91931567 30.48517356 17.16719095 C 35.93943454 31.49470923 17.10172446 H 35.52214795 31.91841496 18.01451130 C 35.46039916 31.94433885 15.88236195 C 35.96046379 31.40220950 14.68657593 C 36.93764922 30.39372886 14.73306800 H 37.34050889 29.96073974 13.82021857 C 37.39722963 29.94388396 15.96455748 C 35.89220295 31.39577575 12.29548314 H 36.97083141 31.56812057 12.15942302 H 35.67604362 30.32030218 12.20526421 O 42.15250445 31.29740445 19.05204715 H 41.44568426 30.67959953 19.30732563 O 39.41379683 31.74653746 19.05626442 O 37.79944654 29.97334789 20.80876793 O 35.43465723 31.91617411 13.54418467 H 41.11726346 33.01616849 20.80452000 H 39.38420360 34.52525319 21.75298617 C 38.29681420 32.82340189 20.94826195 H 38.72160689 32.12230721 21.68034400 H 37.30203590 33.11776548 21.31640944 NAME = C19H15N3O3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H15N3O3/c1-21-19-17(22(23)24)16(13-8-4-2-5-9-13)15(12-20)18(25-19)14-10-6-3-7-11-14/h2-11,16,21H,1H3/t16-/m0/s1 # SMILES : CNC1=C(N(=O)=O)[C@H](C(=C(O1)c1ccccc1)C#N)c1ccccc1 # Smarts: Unknown # Reference code: BILMAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.18258808 44.54341038 28.38445735 H 32.08534189 44.00604294 28.70951391 C 30.17436510 44.46868357 29.49358890 C 32.77576680 46.21983343 27.46239267 C 30.71632399 43.89533655 27.07952401 C 29.50689337 44.27168644 26.48352111 H 28.87157073 45.02066383 26.95960980 C 29.10147769 43.69306133 25.28213249 H 28.15636377 43.99138340 24.82829959 C 29.90449856 42.73312822 24.66183788 H 29.58761766 42.27968725 23.72284931 C 31.11160764 42.35522261 25.25052526 H 31.74091008 41.60333747 24.77472878 C 31.51427516 42.93434880 26.45418401 H 32.45230039 42.63269867 26.92107429 O 29.63512831 46.79128776 29.31409616 C 29.42623707 45.56927169 29.88022979 C 27.75656440 46.77160117 31.24981835 H 26.94639608 46.45410569 31.91288575 N 29.99977818 43.22013953 30.12133197 N 28.44935082 45.58292342 30.79152329 H 28.32470707 44.64807466 31.21115202 O 30.73361827 42.28260740 29.77136484 O 29.11090318 43.08429938 31.01611406 C 30.76004883 47.02778508 28.54063400 C 30.92226958 48.46213079 28.28022886 C 31.44773900 48.92633169 27.06274491 H 31.72142778 48.21938683 26.28236212 C 31.60235490 50.29193794 26.84105286 H 32.00879495 50.63778066 25.89131803 C 31.23062403 51.21269120 27.82242239 H 31.35456980 52.28072181 27.64526441 C 30.69276371 50.76059050 29.02933969 C 30.53346971 49.39696887 29.25686487 H 27.32427041 47.33237593 30.41132946 H 28.42240976 47.44502558 31.81051871 H 30.39950615 51.47407925 29.79898558 H 30.11882406 49.04692618 30.20053319 N 33.80239337 46.30796070 26.91446987 NAME = C18H28O2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H28O2/c1-17(2)10-5-11-18(3)13(8-9-15(19)20-4)12-6-7-14(18)16(12)17/h8-9,12-14,16H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14-,16+,18-/m1/s1 # SMILES : COC(=O)/C=C/[C@H]1[C@H]2CC[C@H]3[C@]1(C)CCCC([C@@H]23)(C)C # Smarts: Unknown # Reference code: BIVLEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.32344273 15.47847714 18.21396657 C 13.87555215 15.65359909 18.70818385 H 13.48684397 16.65340437 18.46584215 H 13.79978540 15.51745226 19.79575719 H 13.21227631 14.91474442 18.23574540 C 15.31644935 15.58737356 16.67345503 H 14.89449523 16.55040504 16.35304137 H 14.70676674 14.78794394 16.22890454 C 17.03492101 15.95956108 20.88607883 H 16.42954082 15.04482213 20.91607120 C 17.72930644 16.67273011 18.64980222 H 18.16144683 16.39122781 17.68025892 C 18.19804202 15.73607808 19.81124675 C 19.59376666 16.08707010 20.35318370 H 20.33193061 16.06561157 19.53832922 H 19.90819861 15.34878721 21.10421466 C 18.26207190 14.24533252 19.39508974 H 19.27375665 14.04107387 19.00869167 H 18.17411874 13.64529491 20.31698776 C 17.26331745 13.72701899 18.35319671 H 17.55138026 14.08910431 17.35415457 H 17.38113576 12.63368359 18.30397191 C 15.78848436 14.05177080 18.60280456 H 15.53287332 13.84447172 19.65351098 C 16.17645542 16.66688914 18.74236990 H 16.32519035 15.51402018 16.24536091 O 18.36855080 16.75513781 24.87125344 H 19.51533346 16.22246582 26.54299539 C 17.72062379 15.56694310 24.68849723 O 17.53037280 14.76814524 25.59040795 C 17.28242460 15.35598880 23.29742664 H 16.76085690 14.40972927 23.14392222 C 17.48255801 16.21251175 22.28160216 C 16.17755913 17.07491196 20.23852759 H 15.19497876 17.18311183 20.71322496 C 16.96975281 18.40140199 20.16831484 H 17.45777494 18.65812467 21.11688399 H 16.29469778 19.23409995 19.93043987 C 17.99133621 18.14774923 19.01679657 H 17.77578914 18.78666166 18.14964143 H 19.02688430 18.35179625 19.30907583 H 19.65192777 17.07324125 20.82802108 H 15.80222028 17.53360881 18.17028000 C 18.81188590 16.99936403 26.21735249 H 19.30465738 17.97556499 26.18985064 H 17.96117399 17.01753083 26.91050314 H 18.01038541 17.14221289 22.50242729 NAME = C8H8N4O3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H8N4O3/c1-12-7-6(8(15)10-3-9-7)4(11-12)2-5(13)14/h3H,2H2,1H3,(H,13,14)(H,9,10,15) # SMILES : OC(=O)Cc1nn(c2c1c(=O)[nH]cn2)C # Smarts: Unknown # Reference code: MIMMOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.83110842 34.01655646 32.29805683 C 28.60096413 33.26604574 34.14101731 O 27.59783490 33.71085790 34.94946631 H 27.57046051 33.09087287 35.70364470 C 31.38230931 32.52893171 29.16379369 H 32.46674468 32.49332701 29.02095845 H 30.96940357 31.51342770 29.13497718 H 30.92191660 33.12857546 28.36909176 N 33.38837834 33.57003783 31.19901539 N 31.12489742 33.13095763 30.45425893 N 29.85046579 33.28926537 30.90639597 C 31.99728200 34.64799354 33.56782891 C 34.01523300 34.07352080 32.22715259 H 35.10637685 34.10562084 32.22356504 C 32.03383567 33.59273023 31.35077462 C 31.30080558 34.08392393 32.44525881 C 29.94425663 33.86218094 32.10834926 H 28.72430906 35.20172830 33.26108360 N 33.40980764 34.58085209 33.34171004 H 33.98149167 34.95436637 34.09546770 O 31.55694364 35.14114947 34.59862229 O 29.26245569 32.28360349 34.38765612 NAME = C10H11BrN2O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H11BrN2O3/c1-10(2,11)9(14)12-7-3-5-8(6-4-7)13(15)16/h3-6H,1-2H3,(H,12,14) # SMILES : O=C(C(Br)(C)C)Nc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: ULEXOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.86945246 43.43753683 62.05866982 O 36.58764586 46.41059272 62.51004437 N 42.31473252 44.26358790 64.13557235 N 37.14085056 46.46236272 63.61201254 C 44.59292076 41.63366132 63.60173251 H 44.42124535 41.37325542 62.54865697 H 43.83100260 41.13410617 64.21156422 H 45.58135979 41.26737140 63.90204688 C 44.51927411 43.15240779 63.74339534 C 45.61945238 43.87432841 62.96869440 H 46.60659722 43.50521115 63.26977366 H 45.58288334 44.95788481 63.13147153 H 45.47717924 43.67857848 61.89742940 C 43.13759336 43.64177630 63.23734821 C 41.03397430 44.79041853 63.94166967 C 40.35843047 44.75554308 62.70806262 H 40.83656219 44.30082048 61.84658917 C 39.08574435 45.30474988 62.60913774 H 38.54301475 45.29014831 61.66684584 C 38.48996541 45.88369502 63.72772187 C 39.14552574 45.92686318 64.95848807 C 40.41416069 45.38045257 65.06049486 H 40.93941300 45.40653918 66.01611648 H 42.70341971 44.34806848 65.07576776 O 36.64506649 46.96442551 64.62540885 H 38.65273260 46.38586334 65.81206386 NAME = C21H22N2S2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H22N2S2/c1-19(2)22-17(15-11-7-5-8-12-15)21(24-19)18(23-20(3,4)25-21)16-13-9-6-10-14-16/h5-14H,1-4H3 # SMILES : CC1(C)N=C([C@]2(S1)SC(N=C2c1ccccc1)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: BIYNUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.61651334 28.83153513 20.68650006 H 27.49531840 27.82157082 18.58759268 H 33.98439373 24.04851150 20.57462276 S 31.81978986 24.78170646 18.72052230 C 33.53428784 25.50672831 19.02438651 N 33.39633542 26.93569780 18.91300211 C 32.30053861 27.37340019 18.41437431 C 31.28571589 26.33311951 17.89796779 S 31.34995184 26.28193600 16.06441554 C 29.50088453 25.91821112 15.98740636 N 28.95416677 26.32439287 17.25605761 C 29.79153258 26.57783158 18.19180060 C 33.97121511 25.13849539 20.44477785 C 34.53414704 24.99836002 17.97684946 C 32.03556243 28.83066614 18.37558964 C 31.09458956 29.42246267 17.51907518 C 30.85693181 30.79465585 17.56904998 C 31.55146568 31.59821605 18.47327405 C 32.49151959 31.01900242 19.32987075 C 32.73012780 29.64993977 19.28304372 C 28.88778662 26.76084491 14.86574499 C 29.24890688 24.42000144 15.76962242 C 29.31271471 27.11172210 19.48836418 C 30.06014431 27.04591767 20.67423718 C 28.06599563 27.76152960 19.51263687 H 34.98300676 25.52438876 20.63060227 H 34.67383205 23.91481718 18.07530509 H 35.50330851 25.49552748 18.12328458 H 34.17991837 25.21326476 16.96174870 H 30.56902648 28.81139812 16.78963775 H 30.12583063 31.23768513 16.89296681 H 31.36061856 32.67066234 18.51310852 H 33.03439703 31.63776598 20.04440522 H 33.44972873 29.18479734 19.95446930 H 27.81496124 26.53882787 14.78251522 H 29.36680523 26.53224686 13.90482913 H 29.00884364 27.83105975 15.06988492 H 29.63008151 24.10623277 14.79006825 H 28.16896544 24.22009796 15.81041722 H 29.74518693 23.82344547 16.54415831 H 31.01242245 26.52178618 20.68396512 C 29.57302804 27.61323660 21.85011634 C 28.33498332 28.25568532 21.86303546 H 33.29020558 25.56992939 21.18758791 H 30.16528361 27.54839191 22.76275379 H 27.95839109 28.70216960 22.78335284 NAME = C20H26O:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H26O/c1-13(2)17-16(18(21)14-9-7-6-8-10-14)15-11-12-20(17,5)19(15,3)4/h6-10,13,15H,11-12H2,1-5H3/t15-,20+/m1/s1 # SMILES : O=C(C1=C(C(C)C)[C@]2(C([C@@H]1CC2)(C)C)C)c1ccccc1 # Smarts: Unknown # Reference code: BIYTUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.65854686 13.53473786 19.33876521 H 17.76432979 15.21929553 17.99758768 O 21.43821697 11.33962302 16.06841187 C 21.93874811 11.87937978 17.05972079 C 21.13695943 12.81851313 17.86542101 C 20.02735824 13.62764791 17.22022575 H 20.18108156 13.85615253 16.15936206 C 18.71904109 12.83962115 17.52936210 H 18.81385411 11.79491236 17.21456669 C 18.58417828 13.01056447 19.06145321 H 18.58236353 12.05799092 19.60258239 C 19.82928387 13.89191919 19.45998382 C 21.02032357 12.95222236 19.21766048 C 21.77375735 12.17142270 20.26624325 H 22.48554133 11.53427140 19.72410463 H 20.33803189 10.52373950 20.40352233 H 23.21560318 13.78372387 20.62989132 C 23.37403025 11.61269552 17.40324166 C 24.19789064 12.60391510 17.95511790 H 23.78088921 13.58678068 18.17226437 C 25.54423964 12.34341862 18.20564400 H 26.18118214 13.12453522 18.62085838 C 26.07500672 11.08325394 17.92332174 H 27.12508201 10.87517232 18.12921430 C 25.26060641 10.09099003 17.36865267 H 25.67544584 9.10799948 17.14510380 C 23.92225618 10.35908218 17.09508463 H 23.27750035 9.60686566 16.64149406 H 19.55826801 13.87526276 21.63039557 C 20.86972418 11.21653257 21.06877353 H 20.12229265 11.75081819 21.66990760 H 21.48092822 10.61830498 21.75892741 C 22.61174421 13.06567472 21.19942671 H 21.99045772 13.63166694 21.90398628 H 23.30051290 12.44455842 21.78865086 C 19.94034627 14.83286581 18.19601913 C 21.18846466 15.72722089 18.19115479 H 21.10634342 16.51532265 18.95310410 H 21.29336788 16.22743320 17.21799275 H 22.11124776 15.16945456 18.38222559 C 18.72616886 15.74156066 17.96203354 H 18.80502825 16.21876049 16.97469407 H 18.69415306 16.54812046 18.70789391 C 19.67616484 14.58732217 20.80364787 H 20.53426720 15.23084330 21.03672683 H 18.77723101 15.21989847 20.79753275 NAME = C21H23NO4(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1 # SMILES : CC(C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C # Smarts: Unknown # Reference code: BIZXUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.97710867 64.16390228 54.24068355 C 43.74152704 61.37366106 55.86334135 H 43.08010573 60.62779718 55.39817238 C 43.48237019 61.40758703 57.38352682 H 42.45448696 61.76790498 57.53792415 C 43.68068948 60.05764907 58.09138357 C 42.73577998 58.97358866 57.55915076 H 42.91817939 58.74261391 56.50124485 H 41.68392850 59.28078310 57.66444198 H 42.86518189 58.03873563 58.12138234 H 42.49479775 60.56074848 59.85681309 C 43.33453050 62.71178024 55.24326704 C 48.81258140 57.11128041 48.98649708 C 47.79296926 56.49973583 49.72435173 H 47.53286638 55.45995442 49.52695815 H 46.30141488 56.73297443 51.27498841 H 49.33986048 56.54023262 48.22224122 O 44.35626077 63.33256556 54.58740052 O 44.50065434 59.24144765 54.12445325 O 46.68450734 59.90266621 54.40460653 N 45.08763091 60.96129200 55.53833204 H 45.87033181 61.54780403 55.80438702 H 44.14844080 62.16010638 57.83862374 H 44.71597980 59.72804952 57.90024774 C 43.51704125 60.23995046 59.60512711 H 44.21004687 60.99692517 59.99900383 H 43.70983223 59.29950443 60.13903678 C 45.33795544 59.96811322 54.63631569 C 47.09450796 58.97160353 53.38352902 H 46.55202498 58.02699054 53.51614945 H 48.16368063 58.81427746 53.56642652 C 46.87423659 59.51190884 51.95733805 H 45.79022097 59.64899847 51.81370301 C 47.63980132 60.78442888 51.65774700 C 47.51210210 62.04944757 52.22464340 H 46.76808385 62.24569988 52.99635082 C 48.35207922 63.07722474 51.78145452 H 48.26290231 64.07242050 52.21726405 C 49.30239840 62.84310421 50.78139979 C 48.58894363 60.55157159 50.63820518 C 48.46901646 59.16057603 50.19746556 C 49.15762203 58.44469574 49.21492685 C 47.10141774 57.21322722 50.70986137 C 47.44325488 58.54120899 50.94281190 H 49.94657766 63.65722731 50.44895886 C 49.42562318 61.58069934 50.19901305 H 50.15878849 61.40796835 49.41049075 H 49.94933645 58.91512490 48.63100457 NAME = N2O5S3:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/N2O5S3/c3-9(4)1-8-2-10(5,6)7-9 # SMILES : [O]S1([O])[N]S[N]S(O1)([O])[O] # Smarts: Unknown # Reference code: GIRWOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 14.17925236 19.47686953 11.35657306 O 12.83990846 18.86170628 12.14590760 O 11.17679122 18.65676722 13.91187089 O 13.60687185 18.68127633 14.57057144 O 15.37872621 19.04821278 12.00978594 O 13.89634976 19.21705363 9.98154783 S 13.21525454 21.73157267 12.81500548 N 12.47755001 20.80801799 13.82873947 N 14.00492550 21.12362919 11.61853776 NAME = C24H18(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C24H18/c1-3-21-4-2-6-23-20-15-11-18(12-16-20)8-7-17-9-13-19(14-10-17)22(5-1)24(21)23/h1-6,9-16H,7-8H2 # SMILES : c1cc2cccc3c2c(c1)c1ccc(cc1)CCc1ccc3cc1 # Smarts: Unknown # Reference code: BONJOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.42982338 49.29216302 54.27900636 C 48.27415318 49.82772054 55.26840605 H 45.90771059 49.74476303 52.83350867 H 47.52231719 48.24452391 53.99332003 H 49.04886902 49.19829862 55.70728577 H 48.81591372 50.20333250 58.17767616 C 48.21021973 51.15623191 55.66669784 C 47.19472859 52.02443006 55.10217438 C 46.89123000 53.38318985 55.50881363 C 45.99138396 54.13561376 54.76594273 C 45.29953612 53.61257456 53.65856313 C 45.47984196 52.29422525 53.31853400 C 46.40323579 51.47901617 54.02188813 C 49.25910141 51.62283271 56.61118095 C 49.41693566 51.06715287 57.89087265 C 50.86225177 52.90846703 58.55251298 C 50.91106300 53.29326252 57.20507259 C 50.11523847 52.67227673 56.25171743 C 47.43728252 54.01565218 56.73832820 C 47.23606172 53.41689619 57.98913501 C 48.93060448 55.60590625 57.81199377 C 48.19066462 55.19987536 56.70049410 H 45.78023068 55.15333491 55.09552932 H 44.59660152 54.23939481 53.11021161 H 44.91427471 51.84562972 52.50072922 H 51.48714282 54.17577061 56.92336045 H 50.08075871 53.06551620 55.23569383 H 46.58175444 52.54856124 58.06663792 H 49.61959756 56.44697587 57.71407528 H 48.30735958 55.73049588 55.75472039 C 50.19892135 51.70975865 58.85184943 C 47.95533355 53.83981416 59.09897388 C 48.91754230 54.85450892 58.99595881 C 51.25013321 53.91383424 59.60504654 C 50.04016717 54.88996113 59.99970664 H 50.19145027 51.33884406 59.87853211 H 47.86055960 53.28832537 60.03542062 H 51.60507679 53.42373592 60.52166373 H 49.65964627 54.57634923 60.98103855 H 50.44543594 55.90394821 60.11792813 H 52.07488693 54.53357881 59.22843284 NAME = C15H9N:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C15H9N/c1-2-14-5-3-4-6-15(14)8-7-13-9-11-16-12-10-13/h1,3-6,9-12H # SMILES : C#Cc1ccccc1C#Cc1ccncc1 # Smarts: Unknown # Reference code: ULOTAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.94633649 27.17905022 27.83958037 H 26.64550034 27.23539256 25.44577829 C 29.20761016 27.51160665 24.58933957 C 29.63183642 27.54936882 23.44680681 C 30.13400982 27.59513095 22.12675433 C 29.25950971 27.49583136 21.02700678 C 29.74257491 27.54074618 19.72448754 C 31.11377704 27.68631082 19.49059153 C 31.99722088 27.78604024 20.56070605 C 31.53234230 27.74300612 21.88668905 C 32.44810974 27.84569393 22.96679338 C 33.24219189 27.93463197 23.87942324 H 28.19377722 27.38304729 21.21980239 H 29.04932034 27.46232929 18.88765574 H 31.49482341 27.72193294 18.47053702 H 33.06628543 27.89925383 20.38785330 N 27.85391968 27.39696734 28.60894387 C 27.38472873 27.32417670 26.24033703 C 28.74966330 27.47244563 25.92722296 C 29.65063096 27.58157750 27.00483931 C 29.15350047 27.53805867 28.30362286 H 30.71646725 27.69781454 26.81482846 H 29.83738495 27.62114455 29.15195032 H 33.94171012 28.01301103 24.68429039 NAME = C13H14Si:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H14Si/c1-5-12-6-8-13(9-7-12)10-11-14(2,3)4/h1,6-9H,2-4H3 # SMILES : C#Cc1ccc(cc1)C#C[Si](C)(C)C # Smarts: Unknown # Reference code: ULUHIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.01206211 33.76098575 35.91958987 H 22.04237661 34.87319771 37.30557775 H 21.99955755 33.11554923 37.57708864 Si 24.28812484 33.85037042 36.93725375 C 24.95168038 34.13153126 38.67449680 C 24.89505949 32.20206379 36.26375194 H 24.61949182 35.09987212 39.07142763 H 26.04963993 34.11874590 38.68335597 H 24.59545705 33.34328925 39.35287975 H 25.99221448 32.16479464 36.24264829 H 24.53665768 31.37636182 36.89487845 H 24.52946525 32.03497737 35.24200182 H 28.02910732 41.91831769 30.44261566 C 27.66638632 41.13377418 31.07201153 C 27.25463882 40.24354439 31.78653888 C 26.77236904 39.20140167 32.62355957 C 25.48241621 38.66545311 32.43328305 C 25.01140532 37.64880872 33.25065876 C 25.81269121 37.12966092 34.28919266 C 27.10342257 37.66673545 34.47821935 C 27.57431632 38.68341443 33.66083790 C 25.33074444 36.09046365 35.12604193 C 24.91443225 35.19413385 35.84944793 H 24.85715059 39.06049254 31.63403266 H 24.01370868 37.24013281 33.09788627 H 27.72858721 37.27170575 35.27750958 H 28.57188663 39.09235989 33.81390396 NAME = C15H24O6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H24O6/c1-12(2)4-7-8(5-12)13(3)6-14(18)11(21-13)20-10(17)15(14,19)9(7)16/h7-11,16-19H,4-6H2,1-3H3/t7-,8+,9+,10+,11-,13+,14-,15+/m0/s1 # SMILES : O[C@@H]1O[C@@H]2[C@@]3([C@@]1(O)[C@H](O)[C@H]1CC(C[C@H]1[C@](O2)(C3)C)(C)C)O # Smarts: Unknown # Reference code: BOSKUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 53.75038540 50.26923948 50.13045618 O 53.11584508 48.35449418 52.14738402 H 52.64622658 48.92451053 51.50661734 O 55.39822354 49.41009412 50.04995144 H 56.20504624 49.38153818 49.51457927 O 56.30788375 49.11508028 52.21005974 O 55.70025884 48.81494573 54.45652246 C 54.74097864 49.72825102 55.09798980 C 55.31636137 51.15844380 55.09841922 H 56.28780887 51.06912916 55.61358370 C 55.64021923 51.85011101 53.74822514 C 54.52095057 51.80447054 52.69047735 H 53.54180291 52.01860533 53.15681435 C 54.36704005 50.45336479 51.94866647 C 53.98084294 49.22491502 52.85145733 C 53.47113616 49.54885284 54.25661198 H 52.91220730 48.66955840 54.60409304 H 52.79031475 50.40700750 54.29414292 C 54.57294006 49.21592659 56.52556007 H 54.31199432 48.15080158 56.50651040 H 53.77663598 49.76006154 57.04934391 H 55.50455446 49.33403329 57.09488042 C 54.47658595 52.20531334 55.85642029 H 54.52700053 52.06708119 56.94432692 H 53.41337006 52.11744506 55.58240047 C 55.70977833 50.00866146 51.31532041 H 56.40182200 50.84776054 51.15493712 C 55.34280246 48.54974201 53.12856548 H 55.33649924 47.46381489 52.96462093 O 54.79592647 52.81454402 51.71523594 H 54.13026216 52.67865736 51.01744477 C 55.02673361 53.60054187 55.43085258 C 55.95372760 53.28579368 54.21664259 H 55.85011480 54.01814921 53.40871668 C 55.83652144 54.23824043 56.56986301 H 56.32453249 55.16566519 56.23572792 H 55.19403393 54.48925550 57.42666903 C 53.88141313 54.54446197 55.03225851 H 53.17857726 54.68695615 55.86670489 H 53.31401430 54.15335861 54.17649981 H 54.26609052 55.53431592 54.74714667 H 56.54046953 51.40249384 53.30653041 H 57.00421433 53.31284251 54.54120975 H 56.62408507 53.55784954 56.92559967 NAME = C12H22N2O5:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C12H22N2O5/c1-7(13-10(18)19-11(2,3)4)8(15)14-12(5,6)9(16)17/h7H,1-6H3,(H,13,18)(H,14,15)(H,16,17)/t7-/m0/s1 # SMILES : C[C@@H](C(=O)NC(C(=O)O)(C)C)NC(=O)OC(C)(C)C # Smarts: Unknown # Reference code: BOYKUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.36108984 35.69287854 27.45073167 H 24.85018288 35.05672201 26.71532144 H 26.04591605 36.35991587 26.91046813 H 24.61003133 36.30088054 27.96538137 C 25.21439481 33.95661580 29.30774314 H 24.66377406 33.24658399 28.67563684 H 24.49303429 34.57676667 29.84906806 H 25.80237358 33.37975516 30.03390567 C 27.14791893 33.93663101 27.69375979 H 26.62604333 33.24117536 27.02403806 H 27.74613597 33.35077519 28.40344989 H 27.82725324 34.55414736 27.09242875 C 26.47778284 36.64614272 30.04486569 O 27.01032158 35.65040170 29.28408422 O 25.29464193 36.86386302 30.25310552 C 26.49631489 40.89570071 28.52438325 C 27.36931088 42.15709295 28.68504997 H 27.04243632 42.94467545 27.99710589 H 27.27912965 42.51677446 29.71597885 C 24.99988743 41.21459728 28.74456043 H 24.66195542 41.98343020 28.04072665 H 24.86392433 41.57675304 29.76948040 H 24.39169849 40.31114399 28.60995200 C 26.67048894 40.31789231 27.11377766 O 27.03931549 39.18666130 26.86266606 O 26.35291280 41.21435988 26.14927494 H 26.48050705 40.75174735 25.29871808 N 26.94136380 39.83027929 29.41926910 H 27.17621564 38.95055252 28.96356551 H 26.37897712 38.26376053 32.06921981 C 26.87837227 39.84996475 30.77283028 O 26.55202601 40.82159987 31.45460324 N 27.49989589 37.41211898 30.54960066 H 28.44904972 37.11331424 30.35866211 H 28.42329105 41.92570259 28.48444197 C 27.26233776 38.51568016 31.46348196 C 28.47021449 38.72927435 32.37524885 H 29.37740807 38.93437488 31.78733641 H 28.64856542 37.84393642 32.99846902 H 28.28805324 39.59111888 33.02578244 NAME = C16H24O4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 # SMILES : O[C@@H]1C[C@@H]2[C@@H](C1)/C=C/CCC[C@@H](OC(=O)/C=C/[C@H]2O)C # Smarts: Unknown # Reference code: BREFEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.62580115 43.96527150 44.36614347 H 35.52001214 43.49445231 44.67874057 C 36.29016176 45.71615652 43.22046151 C 37.52902990 44.78488161 43.03071720 H 37.32900447 44.09607754 42.19415647 H 35.45721799 45.36885838 42.59435514 H 36.50146911 46.75452854 42.93725926 C 36.27873857 44.19107408 45.07299067 C 35.89494716 45.62329679 44.69346110 H 36.51596916 46.48124650 46.35231906 H 36.32389037 44.02961680 46.15831469 H 34.82126530 45.82654376 44.84958897 O 36.68232132 46.59901635 45.40415485 C 41.63496683 41.76378311 43.06569437 C 42.60926701 42.68669258 41.04918316 C 42.89319163 41.64013199 39.98318731 C 40.37429892 41.70426946 43.83717476 C 39.24957538 42.30472696 43.42345547 H 43.45714414 42.74701207 41.74746878 H 39.26522741 42.78024059 42.44362778 H 42.03593860 41.52810411 39.30509333 H 43.76894380 41.93109176 39.38737569 H 43.10286660 40.66791312 40.44573119 O 42.72193854 41.43936756 43.51303194 O 41.44084178 42.27516887 41.81909421 C 37.97851082 42.46797986 44.19604651 H 40.45252218 41.20088549 44.80066387 H 38.66878323 42.17261505 46.00215256 O 37.96884640 41.78561887 45.45021839 C 38.79048826 45.54114071 42.73070083 C 39.56646372 45.36859094 41.65408034 C 40.87110013 46.07207010 41.41401943 C 42.09414277 45.14523620 41.58816712 C 42.25628328 44.06623960 40.49611505 H 39.08016096 46.28111151 43.48660329 H 39.26321907 44.62310917 40.90969941 H 40.95983278 46.91305589 42.11787347 H 40.88714642 46.50780384 40.40024788 H 42.00588273 44.66316615 42.57278455 H 43.00354258 45.76237281 41.62965329 H 41.32910626 43.96023862 39.91110898 H 43.03405338 44.36501723 39.77798847 H 38.42787971 44.41490856 44.97596588 NAME = C21H21ClO6:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H21ClO6/c1-20(2)11-6-7-21(3)19(26-15(24)9-22)16(11)17-13(27-20)8-12-10(18(17)28-21)4-5-14(23)25-12/h4-5,8,11,16,19H,6-7,9H2,1-3H3/t11-,16+,19-,21+/m1/s1 # SMILES : ClCC(=O)O[C@@H]1[C@@H]2c3c4cc5c(c3O[C@@]1(C)CC[C@H]2C(O4)(C)C)ccc(=O)o5 # Smarts: Unknown # Reference code: BRUCLA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.54828973 10.57496991 25.14975570 C 19.93836416 13.53913415 25.66190786 C 19.36684313 14.70927723 24.86578892 H 18.46217505 14.39803288 24.32743933 H 20.08998780 15.09137533 24.13373166 C 18.89587848 12.97636426 26.62636823 H 19.33398346 12.23368432 27.30383066 H 18.07166873 12.50048367 26.07756175 H 18.47975971 13.78780588 27.23558787 H 19.10254833 15.52970041 25.54401517 C 23.89885047 13.46627717 21.91178694 O 22.91199098 13.78794051 21.29500582 C 25.31947311 13.96964452 21.69854312 H 25.99784347 13.11669989 21.58377131 O 24.21340517 12.41515255 29.53006859 C 25.19774262 11.46963950 29.91323359 O 25.59088337 11.52343861 31.05735101 C 25.61508037 10.54257320 28.88252497 H 26.36165805 9.80947081 29.17839735 C 25.10355467 10.59428409 27.62333514 H 25.43236949 9.88754895 26.86134211 C 24.13285212 11.57716429 27.26883613 C 23.54610748 11.69590830 25.98546066 O 23.81113785 10.73086043 25.05851984 C 22.66814758 12.73194459 25.71471215 C 21.98667640 12.88971406 24.39719341 H 22.01098017 13.94032723 24.07229014 C 22.87986230 10.63527560 23.92883401 C 23.57117322 9.68140547 22.96527185 H 24.56138968 10.06446258 22.69534374 H 22.97898186 9.56062411 22.04960345 H 23.69481643 8.69643534 23.43255286 C 20.53347513 12.46633756 24.68564570 C 22.64544546 12.02308565 23.33747321 H 22.01287089 11.95632503 22.44161746 O 23.92640306 12.58200271 22.94391380 C 21.48822708 10.08673065 24.34602711 H 20.98137217 9.82465271 23.40375665 H 21.64560917 9.14010367 24.88196406 C 20.56054108 11.00144484 25.17953131 H 20.87391187 10.96442284 26.23033386 O 20.98525470 14.17340961 26.52634620 C 22.10417748 13.44265811 26.78477409 C 22.63493871 13.36574780 28.07017920 H 22.22188666 13.93672491 28.89787311 C 23.68489687 12.46763636 28.27500209 H 25.63190488 14.53345176 22.58616882 Cl 25.47525384 15.01956710 20.27757001 NAME = C21H21IO6:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H21IO6/c1-20(2)11-6-7-21(3)19(26-15(24)9-22)16(11)17-13(27-20)8-12-10(18(17)28-21)4-5-14(23)25-12/h4-5,8,11,16,19H,6-7,9H2,1-3H3/t11-,16+,19-,21+/m1/s1 # SMILES : ICC(=O)O[C@@H]1[C@@H]2c3c4cc5c(c3O[C@@]1(C)CC[C@H]2C(O4)(C)C)ccc(=O)o5 # Smarts: Unknown # Reference code: BRUCLB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 55.91035900 77.99961262 99.23517284 O 56.63583772 77.26624617 98.60054730 C 54.54571047 77.74623919 99.64643208 H 54.13355905 76.78331876 99.35441195 C 53.82823023 78.66263552 100.35038989 H 52.80102277 78.45313541 100.64902823 C 54.39881236 79.92026383 100.70615202 C 53.72412447 80.92511555 101.44182208 O 52.50362305 80.63136024 101.97307067 C 54.33419685 82.14736561 101.66991689 C 52.03421107 81.50018187 103.05906421 C 50.57628534 81.10391700 103.24104826 H 50.10445250 81.71717463 104.01894518 H 50.02312675 81.24253065 102.30555425 H 50.50602055 80.04987998 103.53770688 C 52.83528335 81.29682061 104.37317446 H 52.24510147 81.79754957 105.15700269 H 52.81942360 80.22504431 104.61638457 C 54.29123693 81.81568963 104.42952153 H 54.60404942 81.83494482 105.48273869 H 54.94753954 81.09076007 103.93194764 H 57.02695213 81.93795897 104.23357094 C 55.71932902 82.26196786 101.48112193 C 56.43934175 81.30490895 100.77011304 H 57.50767970 81.40206444 100.59433232 C 55.74504627 80.17006561 100.34435800 H 50.00454823 85.52457531 99.68095908 H 50.61141572 83.88859316 99.18591450 C 53.69354859 83.23276533 102.46768536 H 53.82309125 84.20573994 101.97111331 C 54.47193133 83.21516480 103.79731365 H 54.05920291 83.97318371 104.48353893 C 52.21073998 82.96302315 102.65768238 H 51.79097094 83.62624396 103.42655621 O 51.48810032 83.19084403 101.42212740 C 55.93676735 83.66619134 103.46610273 C 56.03645300 85.18865879 103.51044662 H 55.25167644 85.66202295 102.90633636 H 55.94045301 85.54688700 104.54368188 H 57.00906048 85.51155900 103.11957063 C 56.99201669 83.02591297 104.36614907 H 56.78590348 83.23908408 105.42399084 H 57.98167293 83.42972362 104.12052194 O 56.34124463 83.32348479 102.06467571 C 50.94126975 84.42191589 101.26485499 O 51.06713536 85.34391444 102.04417968 C 50.16035135 84.48758616 99.98013518 I 48.18080185 83.65140005 100.28776141 NAME = C19H20O5:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H20O5/c1-18(2)10-6-7-19(3)17(21)14(10)15-12(23-18)8-11-9(16(15)24-19)4-5-13(20)22-11/h4-5,8,10,14,17,21H,6-7H2,1-3H3/t10-,14+,17-,19+/m1/s1 # SMILES : O=c1ccc2c(o1)cc1c3c2O[C@@]2(C)CC[C@H]([C@@H]3[C@H]2O)C(O1)(C)C # Smarts: Unknown # Reference code: BRUCOL10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.27308384 21.25142638 23.94174415 C 20.23111139 19.75846192 23.62543838 C 19.59596753 22.05841388 22.83482111 C 19.03793281 22.90243141 25.61393163 H 18.90970279 20.73799825 25.53207551 H 20.67740747 19.16441262 24.43340267 H 20.79157189 19.55487965 22.70480305 H 19.19417101 19.42754311 23.48178754 H 20.02050160 21.78093637 21.86234747 H 18.51579839 21.85913820 22.80875267 H 19.74499703 23.13572609 22.97476257 H 19.65982371 23.68610309 25.16356379 H 18.06174035 22.96459192 25.11286270 C 19.96256024 22.86633915 28.10674949 C 20.37399690 21.41066044 27.82405829 C 18.82842063 23.22879557 27.11088748 C 19.49745920 23.09264682 29.54023758 H 19.47929174 20.77254990 27.96381109 H 17.93664915 22.69184380 27.47219884 H 18.65828890 22.43020106 29.78797473 H 20.31462760 22.91635819 30.25258959 H 18.60459273 24.29948441 27.22201032 H 19.16985675 24.13137465 29.67480918 C 23.04759485 23.54789010 24.28495459 C 22.19568407 22.53513495 24.72037489 C 21.74628201 22.47171607 26.04711618 O 21.72741942 21.59202744 23.85605884 H 23.42282600 23.58448605 23.26537281 C 21.88016011 23.58914079 26.85254818 O 21.13106202 23.74080021 27.98240762 C 20.82589965 21.34309670 26.37446444 O 21.45055002 20.93764058 28.62725669 H 21.33691947 20.38130272 26.21696223 H 21.23539365 21.09473173 29.55960023 O 24.20538762 25.53641245 24.77019564 C 24.50864356 26.68469118 25.54196518 C 23.35317686 24.56061572 25.19612035 O 25.27964569 27.48284973 25.05542248 C 23.85199397 26.77008062 26.82908930 C 23.01014871 25.79621652 27.26915238 C 22.74704815 24.64293539 26.47337721 H 24.07689435 27.65587777 27.41828972 H 22.52664757 25.87925262 28.24260344 NAME = C19H23N2O3PS:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H23N2O3PS/c1-16-12-13-23-25(22,24-16)21(15-18-10-6-3-7-11-18)19(26)20-14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,20,26)/t16-,25-/m0/s1 # SMILES : C[C@H]1CCO[P@](=O)(O1)N(C(=S)NCc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: BUFDEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.83055656 27.93665128 20.45121826 S 28.05232115 26.56309908 27.42738552 N 27.78763420 29.09142202 26.48921973 C 28.49440531 28.17977959 27.32835186 C 26.55448105 28.61784238 25.80909515 C 26.66016678 28.43793366 24.31553191 C 27.68885669 27.67919376 23.74103517 C 27.74948621 27.50386880 22.36031686 C 26.78104014 28.07722258 21.53098405 C 25.74808997 28.82675695 22.09506254 C 25.69326892 29.00563412 23.47900284 H 26.34121007 27.64791715 26.28602876 H 25.74197463 29.31309095 26.04822293 H 28.44423376 27.22740282 24.38395869 H 28.55601325 26.91224672 21.92677194 H 24.88746790 29.59598771 23.91998766 N 29.51963851 28.70974799 28.01522100 C 30.39324834 27.96944878 28.91029280 C 30.17796531 28.31642564 30.36782519 C 31.25031247 28.73397678 31.16246793 C 31.06354618 29.03455052 32.51346069 C 29.79509037 28.92512086 33.08273856 C 28.71702036 28.51271592 32.29466183 C 28.90564420 28.20984297 30.94757190 H 31.43580473 28.18196704 28.63025662 H 30.19991550 26.90177057 28.73230110 H 32.24273576 28.82821238 30.71758049 H 31.90947937 29.36107456 33.11866639 H 29.64474848 29.16240982 34.13591582 H 27.72332248 28.42342211 32.73420398 H 28.06338719 27.88079814 30.33798031 P 28.27556606 30.66860143 26.15587307 O 26.87960271 31.46029416 26.11008572 O 28.75476896 30.60850187 24.63203803 O 29.27904506 31.23205161 27.09177843 C 26.85228104 32.67867537 25.31207173 C 27.27569663 32.40337778 23.87623629 C 28.68010268 31.80765660 23.78991182 C 29.06621018 31.36552916 22.39312567 H 27.50158889 33.42750094 25.79277896 H 25.81649146 33.03179378 25.36837202 H 27.25381909 33.34901078 23.31426440 H 26.56230856 31.71479949 23.40102751 H 29.41900407 32.52617130 24.18448573 H 29.06516591 32.22541994 21.70989927 H 28.35767586 30.61433534 22.02098066 H 30.07059821 30.92558623 22.39508795 H 29.66948761 29.72534047 27.92663790 NAME = C20H25NO2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 # SMILES : N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21 # Smarts: Unknown # Reference code: BUGJOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.22158956 44.80352034 42.00477809 C 37.59182866 44.12881626 41.87706477 C 37.88006373 43.16809290 43.01984540 C 37.28860580 43.52308431 44.30864062 C 36.48533307 44.60835186 44.49132483 C 36.01914577 45.42509649 43.36935640 H 36.10434282 45.54032169 41.20211274 H 35.43640278 44.04351551 41.84506112 H 37.69127932 43.58324698 40.93046455 H 38.38847736 44.89300291 41.89282075 H 37.56698827 42.89112918 45.15404264 C 35.99884594 44.99039485 45.85955277 H 34.94564996 44.67626835 45.96942537 H 36.57271754 44.46063436 46.63093675 O 34.52144552 52.02088090 43.69557602 N 37.93354695 53.43534143 43.97282807 C 35.26025417 47.23025227 44.97121928 C 35.37094421 46.60560275 43.58625373 C 34.68883256 47.38278402 42.48571776 C 35.04710003 48.88398210 42.46112524 C 34.83553472 49.52041119 43.84024389 C 35.65212453 48.71387222 44.87436851 C 35.58233644 51.03502102 45.61740836 C 35.41096075 50.96897491 44.07433339 C 33.32977918 49.55621953 44.17518516 C 36.76278454 51.18227216 43.33324969 C 37.40827134 52.43960576 43.68524137 H 37.15236069 46.80770456 45.93045161 H 34.19820776 47.17383775 45.28104329 H 34.89580106 46.94603195 41.50337235 H 33.59880638 47.27757490 42.62595220 H 34.44518513 49.38916118 41.68847259 H 36.10066752 48.97089251 42.15549544 H 36.69887424 48.70545397 44.51563342 H 32.78182723 50.11950180 43.41041512 H 32.89844168 48.54981504 44.22038863 H 33.12629703 50.04405555 45.13500907 H 36.60033988 51.17126453 42.24389658 H 37.46811449 50.36676260 43.55189483 H 34.47091755 52.05798219 42.72656123 C 36.09669353 46.50418393 46.02827242 C 35.61258055 49.57835008 46.14444684 H 35.77221048 46.80354846 47.03454417 H 36.47380926 49.39425539 46.79792463 H 34.71329286 49.35532968 46.73676720 H 34.73861519 51.60353748 46.02526865 H 36.48669444 51.59433499 45.88616204 NAME = C21H21N5:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H21N5/c22-15-17-16-25(18-9-3-1-4-10-18)21-14-8-7-13-20(17,21)23-26(24-21)19-11-5-2-6-12-19/h1-6,9-12,17H,7-8,13-14,16H2/t17-,20+,21-/m0/s1 # SMILES : N#C[C@H]1CN([C@]23[C@]1(CCCC2)[N]N([N]3)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: BUSSOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 6.93410031 25.47540144 18.36980884 N 8.11573257 27.21208573 17.07756736 N 7.75239126 28.45996422 17.13323293 N 6.53868046 28.82993068 17.45349224 C 5.90689391 27.58345487 17.87531041 C 4.42672925 27.52187117 17.48960212 H 3.99524139 28.51694838 17.66365941 C 4.18555845 27.04394833 16.05959717 H 4.56070538 27.79123321 15.34139272 H 3.90787980 26.83648088 18.17826264 H 3.10407783 26.95482772 15.88530411 C 4.89172060 25.70895711 15.82456634 H 4.53547315 24.96086526 16.55241440 H 4.65471531 25.31104669 14.82774742 C 6.40498092 25.88038280 15.94481874 H 6.75193708 26.57095729 15.16083447 H 6.92954149 24.93122385 15.77925413 C 6.84564441 26.46466119 17.30565657 C 6.11353839 27.39200842 19.42803161 H 7.08187442 27.84103930 19.69727712 C 6.21680949 25.86565538 19.57012110 H 5.20773315 25.41819505 19.64272250 C 7.63591523 24.27565126 18.29825715 C 7.30588790 23.20945700 19.16017015 C 8.01077066 22.00854304 19.10751186 C 9.04831651 21.82716476 18.19286755 H 9.59251719 20.88475953 18.15100716 C 9.38263990 22.88085115 17.33885350 H 10.20365026 22.76794578 16.63008848 C 8.70126517 24.09335450 17.39102334 H 9.01568123 24.92009275 16.75765481 C 9.98050743 29.10717210 16.34440990 H 10.20081079 28.05167790 16.20690697 C 8.72751235 29.48480849 16.82643387 N 4.25880725 28.46867374 20.92301259 H 6.77635762 25.58065685 20.47195955 C 5.08740533 27.99664204 20.25786810 H 6.48269791 23.31228233 19.86576138 C 8.38935556 30.82336712 17.02402209 H 7.40150749 31.07108022 17.40395444 C 10.91498280 30.09968412 16.05625402 H 11.89797335 29.81763778 15.68080437 C 10.59523118 31.44614062 16.24527140 H 11.33017402 32.21770251 16.01719596 C 9.33422331 31.80375719 16.72749026 H 9.08255114 32.85297659 16.87765249 NAME = C6H9NO3:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C6H9NO3/c1-3-4(8)6(10-2)7-5(3)9/h4,6,8H,1H2,2H3,(H,7,9)/t4-,6-/m0/s1 # SMILES : CO[C@@H]1NC(=O)C(=C)[C@@H]1O # Smarts: Unknown # Reference code: GODKEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.24827733 27.95494860 25.06266518 N 13.88137311 29.50700226 26.29738194 C 13.09927353 27.34502514 25.89621209 C 13.94462617 28.49514576 25.27508339 C 16.13038529 28.82179402 24.36202585 H 15.69193705 29.14595967 23.40189266 H 17.04527884 28.25335324 24.16440635 H 16.39095686 29.71131473 24.95983653 H 14.19401861 30.46318167 26.16760161 H 14.39357098 26.05366879 25.31260356 H 12.04405859 27.52576540 25.63378381 H 13.54893125 28.86976433 24.31619307 O 13.71013256 29.66359467 28.60643072 C 13.64378154 29.01509819 27.57578684 C 13.28112320 27.57504489 27.38437800 C 13.19504325 26.68534946 28.37267312 H 13.36905353 26.99560864 29.40313483 H 12.96477292 25.63924698 28.17233019 NAME = C15H12(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H12/c1-3-12(4-2)15-13-8-5-6-9-14(15)11-7-10-13/h1-2,5-6,8-9H,7,10-11H2 # SMILES : C#CC(=C1[C]2CCC[C]1[CH]C=C[CH]2)C#C # Smarts: Unknown # Reference code: UNEGID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.30655647 29.01238586 24.20391740 C 24.45167957 27.70560000 24.21342237 H 25.69642096 26.20952742 23.19160818 H 25.69642096 29.20167258 23.19160818 H 24.67601126 25.54679701 24.49380950 H 24.67601126 29.86440299 24.49380950 H 23.85747974 27.70560000 25.13939592 H 23.74697418 27.70560000 23.36727631 H 26.00149213 25.30401966 26.80491953 H 26.00149213 30.10718034 26.80491953 C 29.68168032 25.44485181 23.43597058 C 29.68168032 29.96634819 23.43597058 C 29.13580073 26.48144726 23.74772204 C 29.13580073 28.92975274 23.74772204 C 28.49439105 27.70560000 24.10277443 C 27.30424420 27.70560000 24.75138981 C 26.44237023 26.60652479 25.17595439 C 26.44237023 28.80467521 25.17595439 C 27.13393320 27.01021690 27.50065868 C 27.13393320 28.40098310 27.50065868 C 26.53433854 26.20441832 26.48672010 C 26.53433854 29.20678168 26.48672010 H 30.16622540 24.53033101 23.16817344 H 30.16622540 30.88086899 23.16817344 H 27.40371844 26.52206241 28.43902770 H 27.40371844 28.88913759 28.43902770 NAME = C8H8N6:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H8N6/c9-7-12-6(13-8(10)14-7)5-2-1-3-11-4-5/h1-4H,(H4,9,10,14) # SMILES : NC1=NC(=[N]=C([N]1)c1cccnc1)N # Smarts: Unknown # Reference code: UNEVOZ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.40168473 22.47605148 36.78302595 H 37.87270803 23.21443151 36.34747887 H 35.64850512 26.08201431 37.79958261 C 37.96371912 25.74504230 39.17936184 C 39.93718832 24.80393491 39.75013026 C 38.77582712 23.99235056 38.00613023 N 37.78402554 24.89564926 38.15719580 N 39.87940998 23.89247516 38.76485066 N 39.01327404 25.75255071 40.01261632 N 41.03134511 24.78342033 40.54977871 H 41.05567843 25.39208727 41.35519840 H 33.89818734 27.85164433 38.25531092 C 35.02293100 28.67947293 39.90504584 H 34.28862027 29.45684711 40.13134649 C 34.80434532 27.78300190 38.85680984 C 35.76313962 26.80857259 38.60237529 C 36.90932839 26.76223988 39.40510933 C 37.02773715 27.71305536 40.43205877 H 37.91208458 27.69850082 41.06995792 N 36.11272110 28.65586748 40.68697130 H 41.69764908 24.03078004 40.45336876 NAME = C18H16F3N3O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H16F3N3O3/c1-24(16(26)11-7-3-2-4-8-11)14-15(25)22-12-9-5-6-10-13(12)23-17(14,27)18(19,20)21/h2-10,14,23,27H,1H3,(H,22,25)/t14-,17+/m1/s1 # SMILES : O=C(N([C@@H]1C(=O)Nc2c(N[C@@]1(O)C(F)(F)F)cccc2)C)c1ccccc1 # Smarts: Unknown # Reference code: CAGDOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.11944680 34.49910547 31.66347990 C 22.85721150 33.39849255 32.29380339 C 19.95887204 33.41392280 32.16609928 C 20.75377991 34.45939022 31.43979248 C 19.95236220 33.34102057 33.56538802 C 19.11624525 32.57443262 31.42721464 C 19.11565740 32.43405780 34.21508096 C 18.29617609 31.58092719 33.47369974 C 18.30017400 31.65147474 32.07867013 H 20.59046730 34.00678051 34.14637319 H 19.10407386 32.39398306 35.30425429 H 17.64991121 30.86597711 33.98275500 H 17.65795292 30.99084180 31.49635251 H 19.10462782 32.65610486 30.34078370 H 23.13325161 33.62917211 33.33005027 H 22.23215901 32.50193861 32.27988154 C 22.83491456 38.27320940 27.92733698 C 22.54269699 39.62943914 28.03993050 H 22.65147724 37.74393633 26.99179210 H 22.12982701 40.16665744 27.18741764 F 22.54077506 36.01050889 34.13194928 F 21.73247785 37.56012152 32.81997118 O 20.18385987 35.26263601 30.69803782 N 23.73563329 36.21729715 28.85890366 C 22.81031094 35.61615049 31.04931950 C 23.60538209 38.22950414 30.23229211 C 23.28054082 39.58759647 30.33775262 C 23.37156276 37.56737685 29.00933018 C 22.87244379 36.96803989 33.24047791 C 23.59490327 35.21125605 29.78224199 C 22.76580844 40.28871105 29.25053644 H 22.52793417 41.34661974 29.35296156 H 24.11207799 35.91365540 27.96411046 H 21.99859189 36.27778961 30.70647129 H 23.75898171 33.19527809 31.70996547 F 23.58952010 37.90833493 33.91814416 O 24.75204894 35.70654792 32.61886693 N 24.27497446 37.56338316 31.28530958 C 23.70475377 36.43864455 32.01736482 H 25.41505156 35.55062951 31.92376896 H 23.44660171 40.09310568 31.29009133 H 24.69206265 38.22177317 31.94129238 NAME = C18H18O5S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H18O5S2/c1-2-15-13-23-14-18(15,24(19,20)16-9-5-3-6-10-16)25(21,22)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2/t15-/m0/s1 # SMILES : C=C[C@H]1COCC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: CAJCUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.02396462 48.24997087 48.46298743 H 50.81712429 47.30951979 47.95235015 H 50.19646561 47.58416938 50.34587495 O 54.56057987 51.90395382 48.90231735 O 51.80934574 53.26605218 49.61129942 C 55.09312125 54.23226845 50.05594725 C 54.26958024 54.95992773 49.19518559 C 54.45714838 56.33723173 49.09400286 C 55.45871758 56.96926178 49.83385109 C 51.55202507 50.63903267 49.75727376 C 51.62919875 49.29904599 47.76759751 C 51.89936944 50.50548049 48.41211928 H 53.49099205 54.45640543 48.62984369 H 53.81722669 56.91780192 48.43043519 H 51.89308373 49.18000539 46.71733693 H 52.37543004 51.33101895 47.89003236 H 55.59850347 58.04683379 49.74842721 S 54.92302250 52.45779786 50.19538329 S 51.81273390 52.19715223 50.59613588 O 53.04097539 50.71833016 53.23900625 O 56.11991743 51.98184185 50.87858531 O 50.86936548 52.24162616 51.70393827 C 53.60007531 53.00067335 52.66652484 C 53.08074563 52.04568971 53.78000499 C 53.75802750 50.71030342 52.01432598 C 53.51891723 52.10575865 51.38987687 C 52.92921485 54.34362856 52.68333449 C 53.54659038 55.46451692 53.06115020 C 56.28930930 56.22509832 50.67385972 C 56.10956896 54.84818612 50.79049448 C 50.93570841 49.60215410 50.46504305 H 54.67791248 53.15586090 52.83103399 H 52.06389513 52.30993714 54.09630014 H 53.75434237 52.08526602 54.65106744 H 53.39000179 49.88182032 51.39943962 H 54.84186776 50.58172269 52.16889666 H 51.86850700 54.36683479 52.42956434 H 54.60447913 55.47784940 53.32756285 H 53.01439854 56.41350252 53.11128129 H 57.08126695 56.71594084 51.23881564 H 56.75343889 54.24554217 51.42802379 H 50.66305542 49.74943350 51.50879099 NAME = C19H19NO4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H19NO4/c1-21-13-2-3-14-12(8-13)9-16-17-15(10-22-16)19(23-6-7-24-19)5-4-18(14,17)11-20/h2-3,8,10,16-17H,4-7,9H2,1H3/t16-,17-,18-/m1/s1 # SMILES : N#C[C@@]12CCC3(C4=CO[C@@H]([C@H]14)Cc1c2ccc(c1)OC)OCCO3 # Smarts: Unknown # Reference code: CAMLEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.61820457 70.77704702 67.61561397 C 58.25398165 70.90800391 68.29357476 H 60.41975540 70.59171610 68.35200983 H 59.65650668 70.01370142 66.83073224 H 57.43072054 70.62118749 67.62002028 H 58.17873265 70.32815367 69.22449232 O 59.77809017 72.05509845 66.99988457 O 58.15052481 72.30918580 68.59468397 N 62.93512953 76.74849572 66.65798041 C 60.90277852 75.55705040 67.83756457 C 59.92041121 75.09731234 66.71933804 C 58.76171907 74.22642749 67.22101124 C 59.24884724 72.98453725 67.96331837 C 60.28961158 73.38065203 68.96108042 C 61.44357153 74.26063401 68.55244761 C 62.17083260 74.49186378 69.90390584 C 58.63238999 78.11957820 69.61841587 C 59.14019077 77.24621439 68.65468848 C 60.30988786 76.52041195 68.86907326 C 62.03216404 76.22987408 67.17766734 H 60.50571403 74.53166885 65.98016394 H 59.53464565 75.97658607 66.18661056 H 58.14435737 73.90280139 66.37212224 H 58.11821807 74.78079451 67.91645843 H 62.10559656 73.75435726 67.83411920 H 63.15683594 74.00863822 69.91020695 H 63.09751604 76.40868077 69.69294956 H 57.71451868 78.66478524 69.41176468 H 58.59583169 77.14776137 67.71665045 O 58.91327313 79.08372938 71.85311181 O 61.37263894 73.79631135 70.92743471 C 62.29547775 75.95775596 70.30133017 C 61.00471142 76.69926899 70.08381954 C 60.49788178 77.55718784 71.05198896 C 59.31322591 78.27205187 70.83107373 C 60.32567238 73.20635357 70.28756458 C 57.71795633 79.83748513 71.67395256 H 62.61469439 76.02402190 71.34928879 H 61.01816366 77.69176038 72.00038370 H 59.62777141 72.67908717 70.93181093 H 57.58608762 80.40900417 72.59780572 H 57.80243663 80.53391016 70.82463084 NAME = C19H21NO6:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H21NO6/c1-13(2)26-19(18(22)25-3,14-9-5-4-6-10-14)17(21)15-11-7-8-12-16(15)20(23)24/h4-13,17,21H,1-3H3/t17-,19-/m0/s1 # SMILES : COC(=O)[C@@]([C@H](c1ccccc1N(=O)=O)O)(c1ccccc1)OC(C)C # Smarts: Unknown # Reference code: CARJUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.69009839 31.34225591 32.09832974 C 28.81544649 31.46233404 32.85559289 C 27.81436090 30.47737440 30.94818806 H 28.08835432 29.46152559 31.25745465 H 26.83196232 30.48895221 30.46908650 H 28.58087016 30.86163748 30.26443273 O 26.48068331 31.54176009 34.66516346 H 26.34051737 31.04953939 33.84083171 C 28.65607830 32.52215064 33.98186381 H 26.75859995 32.22201561 36.87496516 C 29.40707729 32.09037637 35.23478250 C 30.57154274 32.69207675 37.28059906 C 30.60537059 31.35325850 37.67055296 H 31.07434259 31.06599950 38.61163462 C 30.03313919 30.38386150 36.84569877 H 30.05166169 29.33455660 37.14009526 C 29.44207998 30.74917559 35.63686312 H 29.00512136 29.97754858 35.00559663 O 26.35929212 35.32467540 32.98598782 C 30.38531994 33.92999269 32.84629210 C 30.20667747 33.97292454 31.33073868 H 29.54907818 34.80785559 31.05402844 H 31.17720954 34.11349513 30.83569626 H 29.76973056 33.04564080 30.94247263 H 30.30503821 36.06163138 33.21633412 O 27.78353457 36.77757943 33.77813403 O 29.07445093 33.78759920 33.47325020 N 27.05704509 35.78918442 33.88876334 C 27.11765877 32.75876262 34.28670247 H 26.68643509 33.15495945 33.36210490 C 26.92818856 33.76238688 35.40083760 C 26.97917802 35.15482924 35.22656168 C 26.92634040 36.04195090 36.30201615 H 26.99109758 37.10972595 36.10448873 C 26.77408739 35.54856127 37.59319079 H 26.71299827 36.23900810 38.43347110 C 26.69610769 34.17051759 37.79567275 H 26.57968205 33.76995521 38.80221991 C 26.78567430 33.29738414 36.71478762 C 29.97037563 33.05661558 36.07706076 H 29.91592646 34.10536524 35.79435173 H 31.00577475 33.46107338 37.91958482 H 31.01007078 33.07100576 33.13334316 C 30.99525463 35.22253039 33.37399823 H 31.22030215 35.15490084 34.44440426 H 31.93243548 35.44031781 32.84450778 NAME = C5H6OS:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C5H6OS/c1-6-5-3-2-4-7-5/h2-4H,1H3 # SMILES : COc1cccs1 # Smarts: Unknown # Reference code: GUFJAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.48105434 15.04512535 19.16764927 C 17.70151813 15.04364014 16.98193878 C 16.81941115 14.16449666 17.54965922 H 15.99649073 13.63047800 17.08797773 C 18.66302901 15.55785542 17.90188911 H 19.44173891 16.26643646 17.63432013 H 17.67006616 15.32143742 15.93043727 O 19.15174167 15.25489926 20.32498455 C 20.24760836 16.16726051 20.24061439 H 20.67218409 16.21952012 21.24741788 H 21.01002098 15.80312130 19.53419707 H 19.90535758 17.16661956 19.92914661 NAME = C15H22O4(3):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H22O4/c1-7-10(16)12(18)15(19)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11,16-17,19H,5-6H2,1-4H3/t8-,9+,11-,14+,15-/m1/s1 # SMILES : OC1=C(C)[C@@]2([C@@](C1=O)(O)C[C@@H]1[C@H]2[C@@H](O)C(C1)(C)C)C # Smarts: Unknown # Reference code: XAXQAP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.58526820 22.69838532 26.70360468 C 15.22464795 21.72974451 25.56286737 H 15.54683989 20.89427968 27.95828050 H 15.59352518 22.39171154 28.87907047 H 14.98461061 22.26776153 24.63419610 H 14.33465872 21.14616871 25.83558107 H 16.02844842 21.00956996 25.34991818 C 16.88827323 23.49510419 26.36853352 C 14.41121074 23.65032519 26.94782967 O 16.94069520 24.04174484 25.05340723 H 16.92216089 24.37942428 27.02455224 H 14.20159730 24.25120815 26.05158610 H 13.49575386 23.09832841 27.20562495 H 14.62998401 24.34206685 27.77387550 H 16.94095920 23.30218873 24.42489611 C 20.66157500 22.33364416 29.02563906 C 18.14696532 22.72286755 29.13820222 C 17.53410780 21.85845697 28.02678507 C 18.03517988 22.53160824 26.72722993 C 20.50817108 22.05879503 26.73002105 C 21.15031434 21.64085230 27.84980122 O 21.13840973 22.23448073 30.15684475 C 20.81999495 21.60619151 25.34646640 O 22.16128307 20.74423246 27.94457362 H 18.24392058 22.20009780 30.09950952 H 17.90606522 20.82797869 28.10630272 H 18.11064549 21.80092431 25.90541547 H 21.42004793 20.68923096 25.34984399 H 19.90865131 21.43143203 24.75695769 H 21.39204724 22.37984321 24.80950409 H 22.40546884 20.72601186 28.89254777 C 19.50283305 23.24036893 28.61578264 C 19.44648542 23.11493192 27.04239101 O 19.77911808 24.56798790 29.06324742 C 19.78009401 24.42787903 26.32140435 H 17.52522632 23.61354262 29.31500812 H 19.71159465 24.30636844 25.23372437 H 19.08957097 25.22809170 26.60856946 H 20.79442505 24.75475454 26.58117857 H 20.23626462 24.47553505 29.91823317 NAME = C5H7N3:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8) # SMILES : Nc1cnccc1N # Smarts: Unknown # Reference code: REWBOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.38561226 29.01747745 24.21288264 H 22.69280491 28.07260993 24.94634044 N 22.88506337 28.62559969 27.58627513 H 22.58667502 29.38849903 28.19406213 C 23.56399144 28.68056048 25.21584047 C 23.74377545 29.04648070 26.55201107 C 25.44373487 29.77413063 24.53356631 H 26.10232670 30.06026727 23.71033880 N 25.08508106 30.19715761 28.20190277 H 24.77527207 29.50724661 28.88334990 H 26.01469893 30.54716983 28.40988995 C 24.88584037 29.81243858 26.87960895 C 25.73279622 30.18892780 25.83229131 H 26.62260977 30.78823070 26.03303279 NAME = C12H11IO4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H11IO4/c1-6-4-9(14)17-12-10(6)7(15-2)5-8(16-3)11(12)13/h4-5H,1-3H3 # SMILES : COc1cc(OC)c2c(c1I)oc(=O)cc2C # Smarts: Unknown # Reference code: UNOZUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.22100254 10.49501589 17.76487357 C 6.05167087 12.42944096 15.32317834 H 5.27274321 11.70693290 15.04921116 H 7.01270758 11.94238603 15.11577258 C 6.52788229 8.58141466 16.35192211 H 7.46377716 8.24673958 16.82600452 H 6.58951198 8.41226039 15.27243401 H 5.68090545 8.00919898 16.76162420 O 6.22802651 9.49856681 21.31239774 C 6.29001566 9.68412689 18.89498359 H 6.43899892 8.61572601 18.78634591 C 6.16852484 10.23779448 20.17842284 C 6.42503079 8.09063937 21.20476277 H 5.60141252 7.60866601 20.65567561 H 6.43830969 7.72068479 22.23415306 H 7.38482372 7.85332331 20.72043233 C 5.62853087 14.69794826 18.37111308 C 5.75092769 14.16283511 17.04216520 H 5.68176969 14.89398598 16.23922471 C 5.94127957 12.83820435 16.76637260 C 6.02713960 11.90064065 17.87039034 H 5.95682237 13.31199920 14.68075194 I 5.79202862 12.45272704 22.23907568 O 5.72000330 13.74565220 19.41229176 O 5.45924684 15.85141425 18.69681877 C 5.97570209 11.61599442 20.32970112 C 5.90798923 12.42260086 19.18719450 NAME = C19H18N2O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H18N2O/c1-3-22-18-9-7-16(8-10-18)20-13-17-6-5-15-12-14(2)4-11-19(15)21-17/h4-13H,3H2,1-2H3/b20-13+ # SMILES : CCOc1ccc(cc1)/N=C/c1ccc2c(n1)ccc(c2)C # Smarts: Unknown # Reference code: CAVDIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.93002542 15.82721241 22.82696078 C 23.13597711 14.97806092 23.63307711 C 21.82388045 15.29100371 23.94049149 C 21.27605161 16.49832673 23.42534684 C 22.01775977 17.34856708 22.63797812 C 23.36495303 17.04153068 22.31464767 C 20.97760630 14.39075275 24.79786125 H 23.57916960 14.05619765 24.01689124 H 20.24126189 16.75006286 23.66470546 H 21.59971698 18.27394011 22.24289629 H 20.62679561 14.91572399 25.69855225 H 20.08157762 14.05414891 24.25589952 H 21.53228319 13.50125991 25.11947681 N 27.25176137 18.41525961 20.04122908 C 29.27675464 19.43908571 19.28115343 C 27.88081670 19.33115622 19.19305895 C 27.21425128 20.11899672 18.22893766 C 26.02743995 18.58026654 20.39904101 H 29.79462674 18.81270687 20.00691856 H 26.13757049 20.01709677 18.09377539 H 25.41975472 19.45923230 20.12516473 C 25.32831129 17.60627087 21.24006676 C 25.97743991 16.42436830 21.69915790 C 25.27891249 15.54629265 22.48712373 H 27.01295378 16.25430673 21.41000926 H 25.74547953 14.63163706 22.85778278 O 29.90383620 22.01385559 16.70343086 C 29.31199336 21.11992872 17.54640474 C 29.99196535 20.33237287 18.48687895 C 27.91819997 20.99302661 17.41756984 H 31.23540466 24.17835554 15.96129741 H 31.61306593 22.49012255 17.79229096 H 31.07175031 20.39821537 18.59961998 H 27.41085749 21.58758298 16.65837183 C 31.72278186 23.21821209 15.75001809 C 31.32691554 22.17458129 16.77407698 H 31.43944735 22.90107995 14.73847771 H 32.80984627 23.37060013 15.77221657 H 31.81862757 21.20857511 16.56616889 NAME = C22H21N5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H21N5/c1-22(2,3)15-10-11-16-17(14-15)21(26-19-9-5-7-13-24-19)27-20(16)25-18-8-4-6-12-23-18/h4-14H,1-3H3,(H,23,24,25,26,27) # SMILES : CC(c1ccc2c(c1)c([N]c1ccccn1)[nH]c2[N]c1ccccn1)(C)C # Smarts: Unknown # Reference code: XEGFOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.78145614 38.81463073 38.96660000 C 23.42193966 39.14030928 38.96660000 H 26.77729683 39.64981127 38.96660000 H 25.12012757 37.77973406 38.96660000 H 22.66303285 38.35760872 38.96660000 N 25.36695931 41.15378583 38.96660000 N 23.61360159 42.78946181 38.96660000 N 25.81409861 43.82224831 38.96660000 C 23.05076626 40.47667988 38.96660000 C 24.05050407 41.47305099 38.96660000 C 26.32556501 45.11232742 38.96660000 C 24.42832340 43.79932084 38.96660000 C 24.00302367 45.20930998 38.96660000 C 25.15843298 46.00623647 38.96660000 C 25.05284013 47.38992185 38.96660000 C 23.77282511 47.95307828 38.96660000 C 22.60210487 47.17088808 38.96660000 C 22.73538292 45.77023814 38.96660000 C 21.19821711 47.79385102 38.96660000 C 21.23285941 49.33105735 38.96660000 C 20.43894428 47.32765116 40.22944683 C 20.43894428 47.32765116 37.70375317 H 26.39813649 42.97974919 38.96660000 H 22.00805244 40.78869179 38.96660000 H 25.94440697 48.01586319 38.96660000 H 23.69002457 49.03791044 38.96660000 H 21.86635566 45.11297299 38.96660000 H 20.20563948 49.72014354 38.96660000 H 21.73561515 49.73263970 39.85731997 H 21.73561515 49.73263970 38.07588003 H 19.42942054 47.76247127 40.24952424 H 19.42942054 47.76247127 37.68367576 H 20.96524483 47.64264599 36.79247556 H 20.33363902 46.23575596 40.26467057 H 20.33363902 46.23575596 37.66852943 H 20.96524483 47.64264599 41.14072444 N 28.46588669 43.29406651 38.96660000 N 27.55919033 45.51450966 38.96660000 C 29.55586321 42.51969502 38.96660000 C 30.86055082 43.01146474 38.96660000 C 31.03837123 44.39810548 38.96660000 C 29.92071026 45.21933359 38.96660000 C 28.63433455 44.63831531 38.96660000 H 29.37154823 41.44184022 38.96660000 H 31.70793837 42.32761873 38.96660000 H 32.03941980 44.82992799 38.96660000 H 29.99881235 46.30490686 38.96660000 NAME = C15H21ClN6Si:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H21ClN6Si/c1-10-7-13(4)20(17-10)23(16,21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22/h7-9H,1-6H3 # SMILES : Cc1cc(nn1[Si](n1nc(cc1C)C)(n1nc(cc1C)C)Cl)C # Smarts: Unknown # Reference code: CAYYUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.59602922 19.28985438 29.42782858 C 15.94572019 20.83329185 29.10901739 C 15.36031201 19.59220031 29.25161793 H 14.29707571 19.38034466 29.21558586 C 16.42102941 18.66810382 29.44582142 C 15.30152474 22.15809940 28.88024258 H 15.63629734 22.62728454 27.94482378 H 15.52227172 22.86403440 29.69193807 H 14.21567494 22.02662402 28.82083321 C 16.34773518 17.19140412 29.65101526 H 17.35590486 16.78059641 29.77422842 H 15.87103841 16.69415513 28.79462939 H 15.75676923 16.94202395 30.54356292 H 18.13019488 24.75738148 25.90343387 H 17.93748152 23.00751016 26.13598587 H 19.51921124 23.75652590 26.38145240 Cl 19.91638638 21.02821269 27.60631848 Si 18.75921732 21.60802730 29.17656586 N 19.63017188 21.42620101 30.67268940 N 20.96683132 21.77113017 30.59593782 N 18.28823338 23.29138501 28.98391124 C 19.23447888 21.22502886 31.98136367 C 20.36094820 21.42158925 32.75102225 H 20.42085492 21.33179916 33.83042073 C 21.40585472 21.76026597 31.85018161 C 17.84123717 20.89519333 32.39389880 H 17.50376842 19.94227675 31.96460496 H 17.13853967 21.67824383 32.07546505 H 17.79364291 20.81842577 33.48582221 C 22.83339162 22.07385556 32.15494537 H 23.33529468 21.22155921 32.63464109 H 22.91538679 22.92959709 32.83984841 H 23.36860050 22.31536169 31.22981738 C 18.09628270 24.17898956 27.94484422 C 18.44035266 23.90621879 26.51956229 N 17.85730646 23.82815155 30.18354712 C 17.54165302 25.31192046 28.50552267 H 17.27601153 26.22142760 27.97743892 C 17.41250240 25.04775689 29.89344442 C 16.87573200 25.93310096 30.96874465 H 16.90226403 25.41101318 31.93175254 H 15.83887293 26.23180076 30.75975868 H 17.46906658 26.85381043 31.05807215 NAME = C22H18Br2O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H18Br2O2/c23-15-7-13(8-16(24)10-15)20-18-6-5-12-3-1-2-4-17(12)19(18)9-14-11-26-22(25)21(14)20/h1-4,7-10,14,18,20-21H,5-6,11H2/t14-,18-,20+,21-/m0/s1 # SMILES : O=C1OC[C@H]2[C@H]1[C@H](c1cc(Br)cc(c1)Br)[C@@H]1C(=C2)c2ccccc2CC1 # Smarts: Unknown # Reference code: CAZMOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.49492442 40.80929084 46.92850466 C 42.61038058 41.23391761 46.76182452 C 40.64799611 42.63405090 44.31803798 H 40.06126334 42.32781907 45.18181440 C 40.25033500 42.27007813 43.03525526 C 40.98767763 42.61970038 41.90425319 H 40.66452400 42.33012512 40.90797744 Br 43.19592827 43.85699472 40.58768342 C 42.25288249 43.74646304 45.90730003 H 41.33419836 43.87544600 46.49899775 H 42.75373850 45.69834342 45.14038821 C 42.75801773 45.87960417 47.26731976 H 41.66996957 45.94899698 47.41120046 H 42.70651906 47.90316962 46.52668632 C 41.82259309 43.37839342 44.49651143 C 42.15138960 43.35743287 42.10332701 C 42.57635310 43.74337112 43.37227915 O 43.71907447 40.41547466 46.78358674 C 44.42979410 42.45514903 45.85204156 H 44.21987585 42.15980065 44.80551954 C 44.92897810 41.20000532 46.56611256 H 45.61512878 40.57973374 45.97894488 H 45.38471336 41.42628761 47.54366899 C 43.10133369 42.65652178 46.56661656 C 46.76664487 48.61270224 46.11582882 H 47.31980357 49.54927431 46.18351456 C 47.32267138 47.50902279 45.46327097 H 48.30849844 47.57991108 45.00419591 C 46.60558953 46.32136630 45.38733974 H 47.02960675 45.47322594 44.84983369 C 45.32674501 46.19885360 45.96195234 C 44.58234156 44.92199568 45.91191302 C 45.21106441 43.72561474 45.87381689 H 46.30186745 43.68096957 45.85725752 H 43.33410865 43.00567759 47.59247954 C 43.06766294 45.07029525 45.99300447 H 43.16541673 45.35209540 48.14448221 C 43.35622940 47.28380408 47.16943259 H 43.34848706 47.77177430 48.15528280 C 44.75511727 47.32458333 46.59409701 C 45.49279914 48.51279611 46.66728911 H 45.05230601 49.37680959 47.16878060 H 43.49097383 44.32383907 43.47608506 NAME = C28H16N2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C28H16N2/c1-5-15-25-21(11-1)22-12-2-6-16-26(22)29(25)19-9-10-20-30-27-17-7-3-13-23(27)24-14-4-8-18-28(24)30/h1-8,11-18H # SMILES : c1ccc2c(c1)n(C#CC#Cn1c3ccccc3c3c1cccc3)c1c2cccc1 # Smarts: Unknown # Reference code: CBBUDY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.66382620 39.56878545 26.44593828 C 28.62020194 40.46870124 26.71813529 C 27.64187480 40.16829929 27.66449932 H 30.56261186 37.64123323 26.90811252 H 30.41543300 39.82862564 25.70117728 H 28.57688768 41.41489194 26.17983292 H 26.83501773 40.87162524 27.87015886 N 28.63724243 36.90866904 28.85694619 C 30.20046650 34.88716889 28.85832294 C 29.44958781 35.85758705 28.85794491 C 28.77406027 38.06224033 28.05205913 C 27.71266454 38.94896993 28.34590720 C 27.48573945 37.06844655 29.66053980 C 26.89616563 38.31914125 29.36488591 C 25.73373800 38.69650491 30.04494490 C 25.19493436 37.82668845 30.99155449 C 25.80160063 36.58973012 31.26537846 C 26.96158241 36.18949678 30.60136178 H 25.25741120 39.65475748 29.83797267 H 24.28971291 38.10800906 31.52855301 H 25.35934710 35.92872080 32.01008279 H 27.43994892 35.23259918 30.80622152 C 31.46647104 30.36384252 27.11154019 C 31.56017380 29.14121456 26.44593827 C 32.60379806 28.24129876 26.71813529 C 33.58212519 28.54170070 27.66449932 H 30.66138815 31.06876678 26.90811252 H 30.80856701 28.88137436 25.70117727 H 32.64711232 27.29510807 26.17983291 H 34.38898227 27.83837475 27.87015886 N 32.58675757 31.80133096 28.85694620 C 31.02353349 33.82283110 28.85832294 C 31.77441219 32.85241294 28.85794492 C 32.44993974 30.64775967 28.05205913 C 33.51133546 29.76103007 28.34590721 C 33.73826056 31.64155345 29.66053981 C 34.32783437 30.39085874 29.36488591 C 35.49026200 30.01349508 30.04494492 C 36.02906563 30.88331154 30.99155450 C 35.42239937 32.12026987 31.26537846 C 34.26241760 32.52050322 30.60136178 H 35.96658879 29.05524250 29.83797270 H 36.93428708 30.60199093 31.52855302 H 35.86465291 32.78127920 32.01008279 H 33.78405109 33.47740082 30.80622151 NAME = C20H15FN2O6:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H15FN2O6/c1-28-12-6-4-11(5-7-12)23-17(25)16(24)15(18(26)29-2)20(23)13-9-10(21)3-8-14(13)22-19(20)27/h3-9,24H,1-2H3,(H,22,27)/t20-/m1/s1 # SMILES : COc1ccc(cc1)N1C(=O)C(=C([C@@]21C(=O)Nc1c2cc(F)cc1)C(=O)OC)O # Smarts: Unknown # Reference code: CEBRAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.86730487 8.46068868 14.84140367 H 13.56940137 7.82518649 14.28722289 H 12.34987141 9.14514192 14.16399789 H 12.14791532 7.82174508 15.36869999 O 14.36712176 7.42725747 16.78609323 O 13.57123679 9.30627853 15.77090351 C 14.84562073 10.90102793 17.81095555 C 14.94722860 9.55961193 17.64242218 C 15.87228120 9.01914673 18.71243603 C 16.92612930 6.89810064 18.87875008 C 17.84755567 5.88987417 18.62427692 H 17.79036300 4.92505171 19.12627990 C 18.86046142 6.14347470 17.69138242 H 19.60606894 5.38663011 17.45485328 C 18.91534335 7.37596454 17.05029807 C 17.99334021 8.39267874 17.29657469 H 18.06279938 9.34505976 16.77248772 C 17.00004642 8.13509448 18.22659147 F 19.90532484 7.59920857 16.14615936 O 14.15677847 11.83771320 17.16977743 C 19.21831717 9.87539320 21.75101082 H 20.28758993 9.68934369 21.68419891 C 18.46493827 9.93789300 20.57808336 H 18.95383837 9.80478443 19.61501726 C 17.09233889 10.17551948 20.63037611 C 15.11509755 8.06332103 19.72395566 N 16.31778302 10.22575701 19.43100455 N 15.83349488 6.89149970 19.75312886 H 15.53368438 6.09655630 20.30535105 O 14.12443392 8.33759276 20.36765606 C 15.68052561 11.34430523 18.96151278 H 14.37141607 12.67096230 17.65493160 C 16.46624534 10.36502471 21.87012166 H 15.39280641 10.54270272 21.90498931 C 17.20939942 10.31537788 23.03912013 H 16.73883088 10.46277869 24.01002260 C 18.59014031 10.06675458 22.98886899 C 20.63269321 9.79895856 24.20027604 H 20.88123048 8.81728764 23.76665132 H 20.93132024 9.81503798 25.25283078 H 21.17549119 10.58770775 23.65593393 O 19.22707559 10.03269940 24.19425660 O 15.74033694 12.50879878 19.34584743 NAME = C18H18ClN5O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H18ClN5O3/c1-26-24(18(25)21-20)16-5-3-2-4-13(16)12-27-17-10-11-23(22-17)15-8-6-14(19)7-9-15/h2-11H,12,20H2,1H3,(H,21,25) # SMILES : NNC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC # Smarts: Unknown # Reference code: CEGCUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.48316185 55.08320022 48.58065325 H 36.95137602 55.56571494 47.66797258 C 39.05294667 53.90376948 50.49000708 O 40.25567076 53.75976235 50.68858486 N 38.54732219 54.20428125 49.21362945 O 37.13755879 54.03912235 49.09275125 N 38.10017525 53.85406362 51.48260508 C 39.27406182 53.88078304 48.02501139 C 38.83936483 52.82107756 47.22049579 H 37.96624398 52.24894855 47.52860227 C 39.51200352 52.51897906 46.04124360 H 39.16976582 51.69224374 45.41926129 C 40.62894080 53.26973518 45.66833841 H 41.16452329 53.03569858 44.74863251 C 41.05724236 54.32524422 46.46918419 H 41.91513312 54.92571039 46.17192553 C 40.38274254 54.66020711 47.64982492 H 37.14958818 53.63040479 51.20887590 N 38.47549975 53.40842380 52.76780843 H 39.28749365 52.79201524 52.65268628 H 36.75159906 56.07839845 49.38460870 C 40.83289154 55.80916080 48.50364557 H 39.97770748 56.27637903 49.01509388 H 41.52632501 55.47260738 49.28915133 O 41.48630468 56.78448257 47.66464729 C 41.98316035 57.85132027 48.31509124 N 41.86086469 58.02282075 49.62915818 N 42.48647716 59.21318965 49.87534153 C 42.98984386 59.76490418 48.72877014 H 43.54091438 60.69702557 48.73186168 C 42.68350466 58.91492065 47.68953706 H 42.92891662 59.02812550 46.64145885 C 42.56490799 59.69723722 51.19669671 H 41.90399588 57.83533144 52.04218173 C 42.97446895 61.01101355 51.46103994 H 43.21699242 61.69448154 50.64955291 Cl 42.82204029 61.19137212 55.46642349 C 42.22494407 58.85082723 52.26047295 C 42.30158688 59.31075432 53.57119672 H 42.04065703 58.65310628 54.39829247 C 42.72181836 60.61659108 53.82522460 C 43.05827696 61.46830848 52.77314336 H 43.37491658 62.48903040 52.97835544 H 38.82233578 54.21885220 53.28732217 NAME = C18H22N2O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H22N2O/c1-12(2)15-6-5-7-16(13(3)4)17(15)20-18(21)14-8-10-19-11-9-14/h5-13H,1-4H3,(H,20,21) # SMILES : O=C(c1ccncc1)Nc1c(cccc1C(C)C)C(C)C # Smarts: Unknown # Reference code: CEGMOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.34138216 38.35090542 33.31151805 C 24.18749592 38.67818829 32.53726648 H 24.53599863 37.75776345 32.05143477 H 24.08639011 38.47793246 33.61256639 H 23.18173377 38.90451230 32.15624151 O 29.10484149 38.93302615 31.12449210 C 28.83374068 39.93657348 31.77544431 C 29.67028829 40.36595541 32.95208769 C 29.79141953 41.69143981 33.38468281 H 29.29281714 42.51146740 32.86631230 C 30.61192331 41.96991152 34.47923934 H 30.73239700 42.99916981 34.82618352 C 31.17466876 39.77001347 34.72899574 C 30.39500884 39.38814535 33.63923543 C 26.80386489 40.50685392 30.47212732 C 25.51650688 40.06268494 30.84645063 C 24.57157962 39.86210089 29.83651721 H 23.56914401 39.52359524 30.09559739 C 24.89956733 40.06853311 28.49856687 H 24.15320190 39.89603535 27.72292549 C 26.17847186 40.48850324 28.15159472 H 26.42409002 40.64261745 27.10055936 C 27.15581049 40.72586505 29.12635991 C 28.53574727 41.21228633 28.71588715 H 29.10222700 41.41432683 29.63475848 C 29.29925295 40.12851080 27.93619681 H 28.80254449 39.89716102 26.98277988 H 30.31922012 40.46782273 27.70702531 H 29.36627074 39.20622097 28.52501303 C 28.46303134 42.53373602 27.93267136 H 27.92722098 43.30631049 28.50062370 H 29.47456109 42.90618716 27.71896631 H 27.94766772 42.41056167 26.96970698 C 25.16849436 39.83541993 32.30982228 H 26.10340735 39.56526202 32.82431286 C 24.63894515 41.13300521 32.95112781 H 23.69937094 41.44339664 32.47241361 H 24.44623248 40.99221808 34.02381297 H 25.34567984 41.96877382 32.84352177 N 27.76347727 40.75499886 31.50434459 H 27.52344988 41.44204198 32.21099471 N 31.29235693 41.03667342 35.15704141 NAME = C19H24O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H24O2/c1-11-10-16(20)19(2)15-9-4-3-6-13(15)12-7-5-8-14(12)17(19)18(11)21/h10,14-15,17H,3-9H2,1-2H3/t14-,15+,17+,19-/m0/s1 # SMILES : CC1=CC(=O)[C@]2([C@@H](C1=O)[C@H]1CCCC1=C1[C@H]2CCCC1)C # Smarts: Unknown # Reference code: CELNOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.88302674 30.17171011 21.32351897 C 35.90048520 31.18425775 21.76346048 C 33.46719662 30.40456383 21.73497713 H 34.59838277 28.30108370 20.33580643 H 32.81193582 29.59166945 21.40382482 H 33.09425571 31.35646220 21.32909148 H 33.40587625 30.50138009 22.82819098 O 35.66515746 31.91165966 22.71875742 O 37.01376830 27.72530393 19.80835199 C 37.16233490 31.22679445 20.91617669 C 37.78893075 29.79565325 20.79417613 C 36.71506287 28.78108111 20.35998633 C 38.90383069 29.78227883 19.73249889 H 39.16028558 28.57534117 21.88715846 H 39.17334497 28.74421485 19.50776226 H 38.57207821 30.25426295 18.79682015 H 39.79894344 30.30440920 20.09003250 C 37.45470013 28.63398240 23.16141743 C 38.21306472 28.13307125 24.39547521 C 38.96516428 29.26405522 25.09954792 C 39.89021948 30.00102364 24.11602289 C 39.13185682 30.45817380 22.89592036 C 38.40985771 29.33927321 22.16498477 H 36.95387243 27.78602287 22.67262739 H 36.66818051 29.33165128 23.48706497 H 37.50983909 27.64962355 25.08979638 H 38.92957795 27.35242991 24.08683489 H 39.54615868 28.87244662 25.94796668 H 38.24074580 29.98407911 25.51384928 H 40.69667007 29.31165690 23.80514462 H 40.37909487 30.84949100 24.61149574 C 37.89673834 33.68743140 21.65500140 C 38.24252250 32.21945542 21.33610958 H 39.95914434 34.37877190 21.64348727 H 37.67112780 34.27150060 20.75225461 H 38.94941715 32.26605825 20.48503786 H 36.80255442 31.49182286 19.90422692 C 39.02436050 31.74800458 22.54117708 C 39.57975089 32.96487936 23.26042299 C 39.16748393 34.16424184 22.37837011 H 40.66676045 32.91517293 23.41731153 H 39.12134227 33.05032990 24.25899634 H 39.00938278 35.08165332 22.95915023 H 37.03219516 33.74306823 22.32625081 NAME = C20H21BrO4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H21BrO4/c1-25-18(24)19(10-12-5-7-13(21)8-6-12)11-14-16(17(19)23)20(14)9-3-2-4-15(20)22/h5-8,14,16H,2-4,9-11H2,1H3/t14-,16-,19+,20-/m1/s1 # SMILES : COC(=O)[C@@]1(Cc2ccc(cc2)Br)C[C@@H]2[C@H](C1=O)[C@@]12CCCCC1=O # Smarts: Unknown # Reference code: CEMGUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.04142947 29.75151569 18.56934720 H 33.33149297 29.73823746 20.18474969 O 32.17552241 31.79201122 18.04602711 O 30.59645193 33.67953269 22.81063788 C 31.85960557 32.33431045 20.37941589 C 32.62718712 31.95371666 19.15882627 C 34.11752379 31.66734590 19.58686135 C 34.24678462 32.26606718 21.00543316 C 32.83292410 32.55100044 21.51174682 C 32.12062684 33.74932515 20.95718495 C 30.90081991 34.19540986 21.74700345 C 30.02345689 35.24818912 21.09237533 C 30.77897259 36.32133787 20.29776838 C 31.81541951 35.69409023 19.36456335 C 32.81178047 34.84536847 20.15679871 C 35.06310772 32.31049112 18.58071173 H 30.85750687 31.92318993 20.49335905 H 34.86674383 33.16996231 20.97864528 H 34.75232567 31.55979429 21.67305182 H 32.55169872 32.25357348 22.52029254 H 29.37025032 34.68425375 20.40086275 H 29.36995378 35.67114189 21.86563962 H 31.28650193 37.00477084 20.99795523 H 30.06084867 36.93341501 19.73357339 H 31.31435333 35.06399498 18.61129020 H 32.35517494 36.47655514 18.81251391 H 33.35165943 35.49172085 20.87060836 H 33.58265914 34.43900299 19.49216516 Br 39.38813834 27.78884964 22.10982405 C 35.45373881 29.52914593 20.19049139 C 35.47117359 29.06976824 21.51467259 C 36.62977678 28.55282808 22.09522211 C 37.79420753 28.49070033 21.33407692 C 37.80890147 28.92511840 20.00949443 C 36.64076473 29.43900170 19.44872035 H 34.55557337 29.10478040 22.10765653 H 36.62382026 28.19953134 23.12457816 H 38.72123485 28.85781021 19.41977382 H 36.65292464 29.76740798 18.41016384 O 35.61114505 33.38600191 18.73439447 O 35.17204406 31.57722653 17.45037769 C 35.95713221 32.17965912 16.40137566 H 35.52282878 33.14106327 16.10251417 H 36.98914029 32.34120767 16.73681957 H 35.92490811 31.46859809 15.57161391 NAME = C15H18N2O4S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H18N2O4S/c1-16(11-8-6-5-7-9-11)15(21-4)17(2)14(19)12(22-15)10-13(18)20-3/h5-10H,1-4H3/b12-10-/t15-/m0/s1 # SMILES : COC(=O)/C=C/1\S[C@@](N(C1=O)C)(OC)N(c1ccccc1)C # Smarts: Unknown # Reference code: CEMHOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 5.35484962 13.75673036 7.68190478 H 6.62426584 14.65640476 8.58880349 H 4.90957277 14.84420541 9.04669141 C 7.22432056 12.41931245 15.42953731 C 4.90654928 12.56779445 16.19994353 C 6.64728234 10.79810548 13.69581011 C 6.56603803 12.06942310 12.89896278 C 6.21083027 12.03372705 11.59214555 C 6.12936697 13.25081566 10.79628855 C 7.13817207 9.97737269 15.96154581 N 6.97515311 11.05911939 15.00458587 N 6.32171693 12.80506849 16.48791021 O 6.44230233 9.67967150 13.24205129 O 5.75891680 12.98537340 9.51140972 O 6.36173816 14.38017406 11.21194021 S 6.96031425 13.46843373 13.83011417 H 4.73104194 11.49767877 16.03806450 H 4.53794733 13.10996675 15.31134091 H 4.32680223 12.88100550 17.07377444 H 5.98651659 11.06931597 11.14005794 H 6.70714509 10.27367709 16.92497982 H 8.19951121 9.73210941 16.11364933 H 6.62471364 9.09833770 15.55899605 C 6.61395847 14.03714446 17.17044655 C 5.95014522 15.22786763 16.84460071 C 6.22414485 16.40123988 17.54891053 H 5.22396147 15.24280381 16.03281858 H 5.70204354 17.32075441 17.28420617 C 9.59168537 12.28587671 15.03795198 O 8.51753226 12.60056760 15.92668519 H 9.54891370 11.23996837 14.69728178 H 10.50413152 12.44134075 15.62150693 H 9.59036344 12.94970413 14.16195678 C 7.16527327 16.40074087 18.57807738 C 7.82723605 15.21482688 18.90548967 C 7.54950049 14.03871337 18.21278395 H 7.37855687 17.31779759 19.12670744 H 8.05031696 13.10761767 18.46953900 H 8.55716785 15.20233728 19.71500946 NAME = C21H18N6S2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H18N6S2/c1-3-8-16(9-4-1)18-14-22-26-20(24-18)28-12-7-13-29-21-25-19(15-23-27-21)17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2 # SMILES : C(CSc1nncc(n1)c1ccccc1)CSc1nncc(n1)c1ccccc1 # Smarts: Unknown # Reference code: CERROH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.36116169 41.06932297 26.44209851 H 27.57610020 40.01445374 26.27225897 C 26.87051299 41.85982193 25.39934466 H 26.69890928 41.42327360 24.41555082 C 26.59635012 43.21060552 25.62217508 H 26.20207353 43.82894940 24.81621327 C 26.81870763 43.77163907 26.87758638 H 26.57980313 44.82201233 27.03992410 C 27.31488503 42.98539336 27.93125053 S 28.06288320 42.12805842 32.81226825 N 27.96666289 44.59836390 31.77092522 N 27.88006400 45.43455537 30.73399024 N 27.67878651 42.71305286 30.30113437 H 27.95564597 41.02010355 28.52190456 C 27.56174632 43.55432891 29.26995349 C 27.69626932 44.94037978 29.51159278 H 27.66914338 45.68041186 28.71275034 C 27.88951188 43.27906729 31.50024147 C 28.33339288 43.22017487 34.24818206 H 27.90241723 43.85870331 36.92831537 H 27.45871530 43.87265956 34.36214621 H 27.68206318 41.69153560 35.64087077 C 28.77066859 43.22017487 36.72343965 H 29.20164424 43.85870331 34.04330634 H 29.64534617 43.87265955 36.60947550 C 28.55203073 42.34800489 35.48581085 H 29.42199828 41.69153560 35.33075093 S 29.04117826 42.12805842 38.15935345 N 29.13739858 44.59836390 39.20069649 N 29.22399747 45.43455536 40.23763147 N 29.42527496 42.71305285 40.67048734 C 29.52594507 41.62477657 43.27258010 H 29.14841551 41.02010354 42.44971715 C 29.74289979 41.06932297 44.52952320 H 29.52796128 40.01445375 44.69936275 C 30.23354849 41.85982193 45.57227705 H 30.40515220 41.42327361 46.55607089 C 30.50771136 43.21060552 45.34944662 H 30.90198795 43.82894940 46.15540844 C 30.28535385 43.77163907 44.09403533 H 30.52425834 44.82201233 43.93169760 C 29.78917645 42.98539335 43.04037118 C 29.54231516 43.55432891 41.70166821 C 29.40779216 44.94037978 41.46002893 H 29.43491810 45.68041186 42.25887136 C 29.21454959 43.27906729 39.47138024 NAME = C22H18BrN:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H18BrN/c1-16-13-20(23)14-17(2)22(16)24-15-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14H,1-2H3 # SMILES : Brc1cc(C)c(c(c1)C)[N][C][C](c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: CERSUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.16897954 56.60960902 53.72112317 C 57.78067632 56.00813880 52.59771216 N 57.29989310 55.44181678 51.62861733 C 57.86449177 55.02201549 50.41071916 C 58.90427942 55.73983522 49.77616961 C 59.36040783 55.28112365 48.53647686 C 58.80640367 54.14124026 47.96217515 C 57.78177340 53.43792737 48.58745826 C 57.28780169 53.87882751 49.81718878 C 59.51287148 56.97381046 50.38259990 C 56.17844761 53.13703504 50.50752760 C 58.15394796 58.09043131 53.76921170 C 57.17351240 58.82446818 53.07779686 C 59.14779434 58.79938949 54.46765449 C 58.40494470 56.13459525 56.17569866 C 59.72805052 53.73720209 55.64841234 C 59.32059015 54.55457284 54.59649956 C 58.64713670 55.76479196 54.84048085 H 57.35717029 52.55182489 48.11856504 H 56.38518524 58.29042779 52.54555487 H 57.87333533 57.06187251 56.38751992 H 60.11699511 56.73772177 51.26995920 H 58.74770681 57.69318772 50.70690699 H 60.16359295 57.47543914 49.65729549 H 55.39004508 53.82675169 50.83693859 H 56.54134383 52.62519420 51.41066177 H 55.73876798 52.38401985 49.84355431 C 58.82538564 55.32105758 57.22584398 C 59.48648602 54.11760108 56.97013237 H 58.62609541 55.62645496 58.25334597 H 59.81371063 53.48377295 57.79386667 C 57.18997667 60.21732075 53.07792326 C 58.17963545 60.91053785 53.77857701 C 59.15504113 60.19298048 54.47424161 H 56.41739339 60.76500276 52.53774232 H 58.18851253 62.00013147 53.78512323 H 60.15471433 55.82076022 48.02303422 H 59.92345913 58.25074133 55.00114651 H 60.25026733 52.80438020 55.43458275 H 59.53579320 54.26226793 53.56758994 H 59.93557651 60.72236759 55.02130292 NAME = C16H19NO5:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H19NO5/c1-21-15(20)16-8-3-2-4-10-14(8)12(22-17-10)7-9(16)11(18)5-6-13(16)19/h8-9,12,14H,2-7H2,1H3/t8-,9+,12-,14-,16+/m0/s1 # SMILES : COC(=O)[C@@]12C(=O)CCC(=O)[C@H]1C[C@H]1[C@H]3[C@@H]2CCC[C]3[N]O1 # Smarts: Unknown # Reference code: CESVOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.39705333 17.21110302 13.51112599 H 11.60437183 19.38947398 12.73508819 H 10.49007439 20.01669932 13.96178173 C 11.94382361 17.58785631 15.56091848 C 11.12761241 17.92494755 14.30307900 C 12.50652896 19.94999707 14.59397553 N 12.35659031 20.94813333 15.39007648 H 11.71295900 16.55702416 15.86067287 H 11.63312342 18.24537163 16.39006296 H 10.05859778 17.77877945 14.50490742 H 14.34864715 19.08849565 13.84279908 C 13.82788397 15.94531322 17.04267178 C 13.39083659 16.00006055 18.48867992 C 14.49036056 16.60533489 19.37260278 C 15.06360676 17.91408038 18.84363317 C 14.49108654 18.40129248 17.51573574 C 15.23378220 19.60164718 16.94343418 C 14.53578352 20.16540912 15.71676539 C 13.79367213 19.18434431 14.78343019 C 13.45218466 17.72794469 15.27861988 C 14.36852344 17.27383559 16.44883568 O 13.49977075 21.10065029 16.17975878 O 13.77557820 14.93562600 16.36655715 O 15.89925250 18.54024447 19.46737541 C 15.76738634 16.94216764 15.89446506 O 16.12963341 17.06222258 14.74591863 O 16.55806601 16.49144390 16.89732764 C 17.91430446 16.16192629 16.52833695 H 13.11112866 14.98976877 18.80895754 H 12.48310824 16.62615090 18.53863340 H 15.33489158 15.90731300 19.46721006 H 14.12715207 16.78768848 20.39386660 H 13.45692287 18.71580909 17.75965040 H 16.26556426 19.31640052 16.68925913 H 15.31993060 20.39334855 17.69802090 H 15.24513350 20.76115920 15.12081979 H 13.68241867 17.04746545 14.44755548 H 17.92013811 15.34624708 15.79569184 H 18.41720792 17.03799426 16.10185043 H 18.40045824 15.85412963 17.45745133 NAME = C18H20F3N5O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H20F3N5O3/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25) # SMILES : COc1cc(ccc1Nc1ncc(c(n1)NC)C(F)(F)F)C(=O)N1CCOCC1 # Smarts: Unknown # Reference code: CETVUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.11267321 63.80178347 71.39042131 H 57.70862913 63.12819142 72.13827200 C 57.62357689 63.80402240 70.08549795 H 56.80795812 63.13646929 69.81157639 C 59.45501258 64.12262072 74.21270877 C 58.32911194 62.55040649 75.43826280 C 59.10350347 62.90940862 76.58185345 C 60.04063704 63.92234313 76.39088214 H 60.66340229 64.24447863 77.22715578 C 58.94202034 62.24293197 77.90102749 C 56.57602903 61.22489151 74.31762960 H 55.98952950 62.07860610 73.94980375 H 55.88968822 60.42587742 74.61582830 H 57.20482324 60.86232088 73.49279935 C 59.77810820 64.11555569 66.70461576 H 60.06905876 63.91098435 67.74029521 C 59.86371353 62.82903225 65.88004764 H 60.90666803 62.49653355 65.79512722 H 59.27743564 62.03436361 66.38253865 C 58.02942678 63.45363832 64.55953710 H 57.38798514 62.67796531 65.01973903 N 58.51980439 63.16645674 74.25980751 N 57.37845282 61.58802905 75.47111509 H 57.18973796 61.12920339 76.35153277 O 59.39056841 63.01485064 64.54990694 F 59.74477068 62.76412761 78.85720659 F 59.21309986 60.89509015 77.84845851 F 57.65251498 62.32483290 78.37932403 C 59.13349825 64.68249013 71.76889982 C 58.15696581 64.65716797 69.11969061 C 59.18038727 65.54817754 69.48554418 H 59.57945242 66.23916293 68.74553092 C 59.65676026 65.57158777 70.79062653 C 57.55113198 64.67878388 67.74810041 H 60.47196413 64.86687932 66.28940614 C 57.87136635 64.76575346 65.32145025 H 58.41488099 65.56711310 64.79371697 H 56.81449158 65.04103761 65.41322449 C 61.20389664 67.34459556 70.33245706 H 61.70263126 66.82702530 69.49792248 H 61.94549004 67.91115218 70.90354459 H 60.44318052 68.03403671 69.93478696 N 59.69500978 64.78629054 73.03767933 H 60.42199415 65.49149603 73.12883076 N 60.24091620 64.54630327 75.23205442 N 58.41551202 64.63942861 66.67137694 O 56.32997791 64.77240691 67.60309481 O 60.63339592 66.41741046 71.25052134 NAME = C21H24O2S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H24O2S/c22-19-17-7-3-4-8-18(17)23-20(13-5-1-2-6-14-20)21(19)15-9-11-16(24-21)12-10-15/h3-4,7-9,11,15-16H,1-2,5-6,10,12-14H2/t15-,16+,21-/m0/s1 # SMILES : O=C1c2ccccc2OC2([C@]31S[C@H]1CC[C@@H]3C=C1)CCCCCC2 # Smarts: Unknown # Reference code: CEVCIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.55540738 28.79172256 27.12685217 H 26.20490958 26.45691134 26.57382085 O 30.58243257 28.64696549 30.48490672 O 30.04684199 28.52580338 26.42671555 C 28.96411372 28.69498318 28.62182546 C 31.53768944 28.10597075 29.69408921 C 30.14810687 28.44424243 27.64099000 C 28.37932348 27.25977014 28.98555818 C 31.39984190 28.01065232 28.29716227 C 26.04960529 27.86836472 29.03698824 C 26.39413119 28.32394136 27.65465002 C 27.00508027 27.16095113 26.84518146 C 28.08978493 26.45271272 27.68924195 C 32.44559704 27.45378127 27.54150267 C 27.07009491 27.33699203 29.72461451 C 32.69321298 27.62084139 30.32333642 C 33.59175946 26.97753704 28.15938280 C 33.70567441 27.05856572 29.55637166 H 29.13884871 26.74161191 29.58393469 H 27.43327878 27.56158415 25.91843842 H 27.74654079 25.45856235 28.00273620 H 29.00315906 26.30364433 27.10174444 H 32.31331395 27.39892662 26.46113158 H 26.98420096 26.97802086 30.74899814 H 32.77705527 27.70666242 31.40595052 H 34.39516143 26.53935433 27.56904249 H 34.60289549 26.68449701 30.05010679 H 28.55215248 28.79457080 31.59857567 S 27.65359384 29.68510833 27.79879313 C 28.52374849 29.70179039 30.97936163 C 29.54843284 29.48771224 29.85124052 C 31.32275246 31.40124111 30.19566811 C 30.19469248 30.80485821 29.33942673 C 30.91018916 32.08811035 31.50066971 C 30.05462690 31.24682410 32.45332584 C 28.66155278 30.93157265 31.88866673 H 30.35063680 33.00881736 31.26084347 H 31.82360626 32.41756864 32.02033474 H 29.93576833 31.80785209 33.39291987 H 30.57888988 30.31415185 32.71645794 H 29.38103674 31.53478130 29.20917566 H 30.59954679 30.64434283 28.33025747 H 31.84880951 32.13796282 29.56975935 H 32.06225564 30.61657790 30.41129926 H 27.95845657 30.77461555 32.72080297 H 28.28723344 31.82419060 31.36056835 H 27.53023622 29.74151224 30.51807488 NAME = C20H18O4(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H18O4/c1-14-12-13-23-19(14)18(21)16-10-6-7-11-17(16)24-20(19,22-2)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3/t19-,20+/m0/s1 # SMILES : CO[C@@]1(Oc2ccccc2C(=O)[C@@]21OCC=C2C)c1ccccc1 # Smarts: Unknown # Reference code: CEVRAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.35637527 35.74368903 29.30579759 C 22.09089887 33.44023041 29.20569054 H 22.06098436 32.42552809 29.59627544 C 22.92018665 33.73862178 28.11978595 C 22.18946985 36.04860889 28.22729729 H 22.23591257 37.06780831 27.84335273 C 22.96832256 35.05445694 27.63827944 H 23.62066925 35.28566137 26.79826376 C 23.10973920 32.24704368 26.03771410 C 21.64241822 31.82543979 26.11289077 C 20.94618584 32.62723233 25.29942475 H 19.87438235 32.56160047 25.12026070 C 21.82775995 33.62916974 24.64147451 H 21.55175943 34.67214798 24.88309034 H 21.84608557 33.52686196 23.54190891 O 23.13971674 33.35893281 25.15910558 C 21.11404872 30.67454750 26.90560444 H 20.03867513 30.55471067 26.72986609 H 21.61033487 29.73221926 26.63102940 H 21.27244292 30.81179373 27.98343884 C 23.96855702 31.08649988 25.44939645 H 20.74800515 36.52212311 29.76625356 C 21.31350874 34.43825566 29.79501559 H 20.67318901 34.19240027 30.64227238 C 25.43257722 28.28960592 28.32818291 H 25.78795010 27.57051073 29.06646956 C 25.58113578 28.01936804 26.96040716 H 26.04904126 27.09190969 26.63334242 C 25.12291810 28.94098395 26.02954091 H 25.21273050 28.76476854 24.95771192 O 25.03812029 33.09555292 27.08205282 C 23.73845298 32.67365101 27.41047102 O 23.79277895 31.52928954 28.30368324 C 24.38082644 30.39661327 27.81718323 C 24.84318325 29.47340656 28.76026695 C 24.50977596 30.13474166 26.44128740 C 25.87092023 33.45782434 28.18846529 H 26.13134029 32.57929608 28.79708919 H 26.78071240 33.87705833 27.74756095 H 25.38988411 34.21247087 28.82833554 H 24.73552342 29.70342263 29.81953366 NAME = C18H24O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H24O2/c1-18-8-7-13-14(16(18)3-2-4-17(18)20)6-5-11-9-12(19)10-15(11)13/h9,13-16H,2-8,10H2,1H3/t13-,14+,15-,16-,18-/m0/s1 # SMILES : O=C1C[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCCC2=O)C # Smarts: Unknown # Reference code: CEVWUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.93265134 17.19340256 21.82827155 C 12.49115883 18.32344053 20.96542625 C 12.84427173 19.57733067 21.78203246 C 14.16031554 21.80880152 21.57162302 C 13.56752276 20.59560815 20.87707074 C 11.55217204 20.26322978 22.29037787 H 12.62925496 14.30631600 22.18880843 H 11.76119936 16.30796424 21.19875159 H 10.94262941 17.46427792 22.23268302 H 13.39848591 17.97896520 20.44611364 H 11.78055521 18.58799734 20.16999181 H 14.70019395 18.71810576 22.44160264 H 13.33351727 22.43946204 21.93819415 H 14.71250070 22.39185067 20.82495248 H 10.96917199 20.63843708 21.43810015 O 12.92133367 12.12750480 23.92589429 C 12.13318645 14.33006644 23.17081563 C 12.85491573 13.33538456 24.09448176 C 13.45085314 14.12089214 25.18793093 C 13.12567442 15.42423226 25.06690851 C 13.55050502 16.58191391 25.89801038 C 14.14798723 17.68724513 25.00487298 C 13.21795952 18.07453472 23.84316605 C 12.85993105 16.83225127 22.99289258 C 12.26229677 15.70040359 23.85679333 C 13.82419249 19.17807749 22.94045741 C 14.35068791 20.40823155 23.69476160 C 15.05096878 21.39194538 22.75345339 H 11.09743799 14.00728129 23.00702624 H 14.06659951 13.67511022 25.96732470 H 12.66469482 16.99148198 26.41599842 H 14.36586325 18.55902181 25.63506430 H 12.28302019 18.46584195 24.28754913 H 13.80997017 16.44938522 22.57075825 H 11.27265368 16.04915172 24.20873780 H 13.52887094 20.91035487 24.23148793 H 15.06858276 20.09649688 24.46458435 H 15.37966788 22.28406639 23.30563952 H 11.75076209 21.10975164 22.95783208 H 10.91426765 19.55906149 22.83779185 H 15.96439831 20.91911698 22.35758648 H 14.26336206 16.27643607 26.67565863 H 15.11328305 17.34079675 24.59848272 NAME = C21H17ClO3S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H17ClO3S/c1-24-21(23)20-18(26-2)11-16(12-3-5-13(22)6-4-12)14-7-8-17-15(19(14)20)9-10-25-17/h3-6,9-11H,7-8H2,1-2H3 # SMILES : COC(=O)c1c(SC)cc(c2c1c1ccoc1CC2)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: CEWVIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.10713761 56.43539008 40.32221930 C 32.94025059 56.24145884 40.44676590 H 32.60416606 55.45144559 39.78751626 C 31.84496942 58.82934626 42.72376940 H 30.83077841 59.02000494 42.34817500 H 31.73970725 58.42690189 43.74707386 C 32.67003548 60.12881494 42.73486929 H 32.27364668 60.81753668 43.49020653 H 32.53321239 60.62550710 41.75782905 C 34.92850948 60.82128548 43.69854677 C 34.78219448 58.75429351 42.42605888 C 34.15405793 59.90865768 42.96716851 C 32.56853310 57.87208788 41.85803972 C 33.92801197 57.82613494 41.68355002 C 34.35299391 62.06561589 44.27779135 C 34.35914596 62.27218522 45.66503897 C 33.84812261 63.44190827 46.22560171 C 33.32773874 64.42704660 45.38714855 C 33.31614017 64.25396100 44.00291302 C 33.82685101 63.07684323 43.45986559 H 33.83013438 62.94742553 42.37754977 O 31.94592677 56.91165952 41.12384292 H 32.91663693 65.03622339 43.36001314 Cl 32.68625153 65.89305369 46.07605725 H 34.75958391 61.49655553 46.31834783 H 33.84888707 63.58955703 47.30407736 C 37.08329953 54.96086333 42.58321354 H 38.17385232 55.04443605 42.50423279 H 36.80220801 54.25801527 43.37185307 H 36.67631442 54.63517627 41.61725881 C 36.29810766 60.58871233 43.89644655 H 36.86940709 61.33092390 44.44956689 C 36.92157616 59.45287444 43.38015397 C 36.14768207 58.52339361 42.65608888 C 36.80245441 57.26670129 42.16106269 C 39.14816616 60.24427034 44.88993656 H 38.54593432 60.10690161 45.79629242 H 40.18928213 59.98043390 45.10912706 H 39.11556531 61.29082509 44.56359370 O 37.50723879 57.18292505 41.17436334 O 36.50594751 56.22381514 42.97272313 S 38.64498302 59.10672222 43.57801878 NAME = C5H4Br2S3:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C5H4Br2S3/c6-1-3-4(2-7)10-5(8)9-3/h1-2H2 # SMILES : BrCc1sc(=S)sc1CBr # Smarts: Unknown # Reference code: HAMBUT01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 136, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 17.74378367 37.20469047 24.64389387 C 18.27575770 36.53506025 26.44862537 C 19.12817979 35.32676273 26.36878719 H 18.78992601 37.37413973 26.92378165 H 17.32882462 36.34916111 26.96100306 S 21.25472189 33.76178661 26.25145657 C 19.81028648 32.76917696 26.32740448 S 19.81028254 31.13009908 26.32737797 Br 21.87674704 37.20475082 28.01094356 C 21.34482835 36.53505512 26.20622169 C 20.49240168 35.32676094 26.28607561 H 20.83067612 37.37411761 25.73101739 H 22.29177590 36.34913511 25.69387825 NAME = C17H26O4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C17H26O4/c1-10(2)13-7-5-11(3)9-15(13)21-17(19)16(18)14-8-6-12(4)20-14/h6,8,10-11,13,15-16,18H,5,7,9H2,1-4H3/t11-,13+,15-,16+/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](c1ccc(o1)C)O)C(C)C # Smarts: Unknown # Reference code: CEYNUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.28462449 35.18587295 35.67021382 C 26.11665100 36.22953216 35.96594234 C 27.59911938 36.35666681 36.13355791 C 26.85310424 33.23028097 39.20835716 C 27.05544321 32.02312962 40.13601622 C 25.75022961 31.25288355 40.34231405 H 23.04569695 35.19373244 35.38118320 H 25.58462762 34.15496451 35.51555211 H 26.48229265 32.90184755 38.22567646 H 26.08566448 33.90007379 39.63142447 H 25.33436132 30.90401688 39.38677774 H 24.99083177 31.88678789 40.82434213 H 25.90406244 30.37272656 40.98210023 H 26.93476949 33.10460593 42.00405310 H 28.63329335 35.57960717 34.70906467 O 25.38491549 37.38547101 36.08817046 C 23.09082240 38.17761214 35.93557415 C 24.07050403 37.06692958 35.85821918 H 23.08990991 38.64714953 36.93013909 H 22.08308304 37.79688184 35.73547406 H 23.31383382 38.96352472 35.19938702 O 28.30362326 36.47948742 34.90340683 O 28.69112518 34.21834634 36.32416264 O 27.83286636 35.19652638 38.19784956 C 28.11511553 35.13066786 36.89185566 C 28.14291607 34.02146522 39.02014479 C 27.67246569 32.48621531 41.46281825 C 28.95877375 33.29070833 41.25286771 C 28.74323556 34.51165880 40.33905887 C 29.99909569 35.40090627 40.14003925 C 30.43502307 36.05960761 41.45512365 C 31.17897452 34.68430216 39.46896324 H 32.00286539 35.39060168 39.29823228 H 30.91055000 34.25875983 38.49276101 H 31.57411090 33.87143164 40.09502722 H 28.87260048 33.41836750 38.46218240 H 27.77978022 31.34382585 39.65005192 H 27.87473672 31.61501473 42.10461058 H 29.72831878 32.63275610 40.81663140 H 29.35289891 33.62222752 42.22345637 H 27.97882954 35.15235217 40.81678662 H 29.68334593 36.21312468 39.46559546 H 30.85129211 35.32892425 42.16353487 H 29.59352224 36.56494451 41.95050285 H 27.79618878 37.25766749 36.73413922 H 31.21427446 36.81191424 41.27179937 NAME = C16H18N6O2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H18N6O2/c1-21(2)16-19-12(17)11-13(20-16)22(14(18-11)15(23)24-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,17,19,20) # SMILES : COC(=O)c1nc2c(n1Cc1ccccc1)[N]C(=N[C]2N)N(C)C # Smarts: Unknown # Reference code: XOWCUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.54192525 29.20995601 22.16137373 H 27.68158748 29.27015655 21.49245460 H 27.83243920 30.78213831 23.45481460 C 32.54668098 21.52878470 21.30279144 H 33.34409456 21.70063976 20.57758645 H 32.99229224 21.44632459 22.30987440 H 32.03941563 20.57934319 21.07621515 H 29.95715249 21.48456373 21.87406143 O 32.01407525 30.14175455 18.45840812 O 29.89909783 29.67104261 19.15722680 N 33.08936732 23.86808096 19.97946191 N 30.98250433 24.80432396 20.74861970 N 32.62752612 27.36795531 18.87993000 N 30.67789286 27.09785136 20.01121971 N 31.59319444 22.61832326 21.23742568 C 31.89770570 23.81285338 20.63582336 C 31.35898361 25.90534941 20.10002554 C 32.54911400 26.10272157 19.38410355 C 33.42939823 24.99260661 19.34757704 C 31.50202502 27.95574835 19.26196776 C 30.40112530 22.47495426 22.04952795 H 29.68178003 23.25242675 21.78438849 H 30.63176993 22.56185327 23.12612026 C 31.20601489 29.35826530 18.91143552 C 29.55694592 31.05046541 18.93588474 H 28.50486223 31.13851245 19.22180074 H 30.17929631 31.70509014 19.55845177 H 29.69545335 31.32137442 17.88185296 C 29.42288729 27.34277062 20.71608202 H 28.67465854 27.72199898 20.01192175 H 29.09989400 26.34852411 21.06013782 C 29.55471343 28.28318151 21.89463160 C 30.66442322 28.22833138 22.74544715 H 31.46436637 27.51441292 22.54663114 N 34.60462256 25.04710636 18.67730803 H 34.90849104 25.92566508 18.27979181 H 35.25194658 24.27476933 18.75397351 C 30.75692571 29.08511374 23.84217764 H 31.62923043 29.03533071 24.49392319 C 29.73908576 30.00385756 24.10543710 H 29.81393314 30.67463367 24.96110742 NAME = C22H21NO:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H21NO/c1-14-10-15(2)21(16(3)11-14)22(24)20(13-23)19-9-8-17-6-4-5-7-18(17)12-19/h4-12,20,22,24H,1-3H3/t20-,22+/m0/s1 # SMILES : N#C[C@H]([C@H](c1c(C)cc(cc1C)C)O)c1ccc2c(c1)cccc2 # Smarts: Unknown # Reference code: CEZNUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.27209445 42.82506461 43.61103725 C 44.88750917 41.89068938 44.57100993 H 44.69391321 40.86043844 44.26578028 C 45.40109203 42.44942076 42.15907629 H 45.50846803 41.36502084 42.03225337 H 44.51126180 42.76133600 41.59143279 O 44.13073027 45.06042867 48.00320947 C 44.99710924 43.55231786 46.33730368 C 45.37378638 44.52300427 45.37686181 C 44.74292999 42.22605106 45.92196566 C 45.63399165 45.97519855 45.70222310 H 44.74267963 46.46050585 46.11493250 C 44.33196537 41.12935788 46.87525623 H 45.13005064 40.87603053 47.58668719 H 43.44234401 41.39882239 47.46239839 H 44.08998908 40.21801643 46.31603083 C 44.90580038 43.88185442 47.81347045 H 44.43201483 43.04079367 48.34055639 H 44.02921768 45.20231199 48.95999146 C 47.74859468 39.54743260 50.24041589 H 47.19408770 39.74899952 51.15805873 C 48.40372172 38.34703527 50.06906419 H 48.36964467 37.59035393 50.85270410 C 49.12420468 38.08968241 48.87902496 H 49.63870859 37.13673238 48.75622590 C 49.17838396 39.03726234 47.87940530 H 49.73545876 38.84138625 46.96199012 H 45.79867558 44.88934210 43.30815360 H 46.26795879 42.93622656 41.69263396 N 45.91819609 44.81784180 50.93127315 H 46.43029184 46.11401125 46.44703869 H 45.94096566 46.51141139 44.79631998 C 46.34760193 44.02269673 48.47153674 H 46.88061191 44.82573160 47.94243940 C 46.15893212 44.46538533 49.84872342 C 47.14695544 42.73622282 48.37325977 C 47.10976278 41.78199610 49.37074238 H 46.55544186 41.97343947 50.29152517 C 47.78266490 40.54258364 49.22949677 C 48.51388614 40.28196981 48.02329767 C 48.54767595 41.28531342 47.02117837 H 49.10813572 41.09725856 46.10449148 C 47.88723474 42.48008515 47.18995874 H 47.91318626 43.23207513 46.40151960 NAME = C16H20N2O2(3):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H20N2O2/c1-2-3-4-5-10-18-16(20)13-9-8-12-7-6-11-17-14(12)15(13)19/h6-9,11,19H,2-5,10H2,1H3,(H,18,20) # SMILES : CCCCCCNC(=O)c1ccc2c(c1O)nccc2 # Smarts: Unknown # Reference code: CIBCAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 12.30794650 21.98050170 22.03185105 H 11.33210952 21.76569367 21.88034603 H 10.20796140 20.81574694 23.06907587 C 12.86154333 21.67773506 23.23385161 C 13.01839986 22.73433456 21.00618228 H 14.06886101 22.41941165 21.03381386 H 12.60595846 22.43094323 20.03436732 H 10.49598947 23.51161204 19.87076014 O 13.90897340 20.98116049 25.74981007 N 12.50986323 19.69879796 27.67165656 C 12.65197036 20.66116029 25.47838755 C 11.89153563 19.97472307 26.49632889 C 11.81265076 19.06975615 28.60203464 H 12.33680791 18.86059351 29.53884361 C 10.46605357 18.66952058 28.44416369 H 9.95206864 18.15349527 29.25477584 C 9.83016221 18.94569624 27.25438095 H 8.79137704 18.65550337 27.08879182 C 10.53429243 19.61761691 26.22710581 C 9.95022798 19.93812451 24.97229343 H 8.91462985 19.65994205 24.77671739 C 10.69135021 20.59050419 24.02080780 C 12.04429084 20.96782266 24.24013781 C 12.93757418 24.25845984 21.18744223 H 13.48063735 24.71929043 20.34610206 H 13.49129863 24.52586223 22.09887656 C 11.51814320 24.83343762 21.26743033 H 11.59559777 25.91802431 21.44409640 H 11.00920965 24.42884947 22.15853611 C 10.64758692 24.59371084 20.02995155 H 11.18051123 24.95200377 19.13200604 C 9.27692811 25.27203920 20.10969788 H 9.41982719 26.35649887 20.24573213 H 8.75311309 24.92378948 21.01534772 C 8.40107099 25.02025232 18.88195818 H 8.20760806 23.94665608 18.74138744 H 7.42836196 25.52245713 18.96995745 H 8.88297997 25.38960672 17.96513581 H 14.23813687 21.44928326 24.90190865 NAME = C15H24O2(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H24O2/c1-8-7-10(16)12-13(14(12,2)3)11-9(8)5-6-15(11,4)17/h9-13,16-17H,1,5-7H2,2-4H3/t9-,10-,11+,12+,13-,15-/m0/s1 # SMILES : C=C1C[C@H](O)[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C # Smarts: Unknown # Reference code: CIDYOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.09069134 28.79999036 40.50674000 C 36.84676718 27.43243295 41.34514081 C 37.70946972 24.37971680 41.72110987 C 36.37720770 25.01467866 42.06498544 C 36.38482359 26.46688408 42.48852136 C 35.07594007 27.08469798 42.99459356 C 35.37261713 28.58382866 42.93352964 C 36.07625462 28.77661435 41.57231463 C 35.25368984 24.28797820 41.98868311 C 36.92063105 30.04576438 41.49913851 H 36.45225127 27.04395247 40.39751443 H 37.67846900 25.17312580 39.72215393 H 37.55177666 23.31752461 41.49157991 H 37.13159393 26.56256774 43.30066933 H 34.24714876 26.85086875 42.31097545 H 34.79779952 26.73047615 43.99567085 H 34.48213639 29.22272187 43.02478989 H 36.06147969 28.86790530 43.74587843 H 34.27566554 24.69564665 42.23990895 H 35.28164595 23.24533349 41.67083375 H 37.70155598 30.06668515 42.27053567 H 37.40194527 30.13703939 40.51708506 H 34.55561246 29.60225669 40.62187260 H 36.28506868 30.93102259 41.65423665 C 38.47537882 27.57200768 38.64806670 H 39.14341723 27.17962993 37.86636489 H 38.21299546 28.60377717 38.37132036 O 39.37631401 24.02058834 40.05293295 C 38.35152889 27.52353939 41.28025334 C 39.16320402 27.54651131 39.99843104 C 39.14031102 26.29483198 40.86779179 C 38.43023863 25.00563504 40.51347491 C 40.43971275 28.36544957 40.03126957 H 38.79523608 28.07940319 42.11084262 H 40.04954781 26.10233213 41.44482068 H 38.38861033 24.42576108 42.58974013 H 40.92079638 28.32245397 41.01798557 H 40.23451998 29.42308069 39.80501682 H 41.16666973 28.00116620 39.28948284 H 39.92096311 24.44518162 39.37164438 NAME = C13H18Cl3NO6:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C13H18Cl3NO6/c1-5-7(20-6(2)18)8-9(23-12(3,4)22-8)10(19-5)21-11(17)13(14,15)16/h5,7-10,17H,1-4H3/b17-11+/t5-,7-,8+,9+,10-/m0/s1 # SMILES : CC(=O)O[C@H]1[C@H](C)O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)OC(=N)C(Cl)(Cl)Cl # Smarts: Unknown # Reference code: CIHHIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.48175859 29.95405636 20.51069391 O 12.02245294 27.41483410 20.74376629 O 10.13786119 29.03176001 22.56281648 N 7.40749187 28.99298195 20.83492244 H 6.41446749 29.20529366 20.71314991 C 10.12010710 28.82323618 21.19244106 H 9.51972703 27.92268018 21.02263239 C 11.49343611 28.71898503 20.52815034 H 11.37159221 28.93085469 19.45120725 C 10.97391069 30.13085124 23.00371881 H 10.66630062 31.05052610 22.47665250 C 8.13541846 29.96226436 20.47444052 C 7.66853902 31.33535423 19.93062812 C 10.74048765 30.28386992 24.49310423 H 9.67909418 30.47954389 24.68716687 H 11.03453998 29.37120355 25.02706365 Cl 8.39605852 31.62437381 18.32191043 Cl 8.19564361 32.61226603 21.07598672 O 13.77999037 28.91333405 20.78432181 O 13.30869022 30.83420543 23.06273238 C 12.58444583 29.61018768 21.12802657 H 12.62235850 30.60270529 20.65602183 C 12.41919214 29.77653729 22.64044964 H 12.69811982 28.85597408 23.16735604 C 13.45210281 27.51190147 20.58347065 C 14.11028688 26.64733886 21.64825911 H 13.82999857 26.98903597 22.65040388 H 15.20147242 26.70445734 21.55414298 H 13.80142528 25.60131928 21.52840456 C 13.86723374 27.13166275 19.16466857 H 13.65984741 26.07059513 18.97853047 H 14.94065635 27.31196012 19.02749504 H 13.32173587 27.73516235 18.42887622 C 14.27323302 30.50612418 23.97735179 O 14.38094674 29.41647977 24.49619859 H 11.32513242 31.12372159 24.88721412 C 15.17863491 31.68397914 24.21934882 H 14.62224170 32.62731573 24.19645736 H 15.92930693 31.72028181 23.41727096 H 15.69420984 31.55987367 25.17549979 NAME = C19H22N4O3S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H22N4O3S/c1-19(2)17(22(3)4)21-27(25,26)16-13-9-8-12-15(16)23(18(24)20-19)14-10-6-5-7-11-14/h5-13H,1-4H3,(H,20,24)/b21-17+ # SMILES : O=C1NC(C)(C)/C(=N\S(=O)(=O)c2c(N1c1ccccc1)cccc2)/N(C)C # Smarts: Unknown # Reference code: CINZAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.20645696 39.05539830 22.64259907 O 22.97135228 37.39025738 22.10594028 C 25.25374049 39.02394492 20.27102593 N 24.26934928 38.20903186 19.55385679 C 24.10189225 36.84302270 19.62110412 O 24.98364605 36.03774626 19.87492039 N 22.78813079 36.44327547 19.29750908 C 21.69210904 37.33762300 19.20367799 C 20.85445838 37.21496900 18.07872540 C 19.76187568 38.04955769 17.89053726 C 19.47275683 39.04525591 18.82753700 C 21.37766192 38.33041981 20.16269493 C 22.53522500 35.05472124 19.06850728 C 23.27138262 34.33227118 18.12432627 C 22.98953997 32.98367312 17.91406622 C 21.96956128 32.35406076 18.63066851 C 21.23659631 33.07967969 19.57183590 C 21.52204498 34.42457526 19.79832701 H 23.50857617 38.73437345 19.13767070 H 21.08721332 36.43901395 17.35064585 H 19.13889612 37.92725933 17.00472132 H 26.46990543 38.77542398 18.52949693 H 25.40572115 37.69508049 22.00020109 H 24.06668135 34.82527189 17.56830432 H 23.56850210 32.42273022 17.18048266 H 21.75024058 31.30048534 18.45951888 H 20.44715251 32.59384881 20.14498588 H 20.97193541 34.99374914 20.54691612 N 23.18752698 39.89933003 21.50085531 C 24.40318578 40.08336813 21.05047797 C 20.27656607 39.17367183 19.95371486 N 24.88318861 41.34544343 21.25178888 C 23.97369608 42.34221045 21.81976744 C 26.17443203 39.61153592 19.17326177 H 18.61857987 39.70699341 18.69045474 H 20.04609721 39.91064637 20.72058356 H 24.38717765 43.33650226 21.61307796 H 22.98321101 42.24546523 21.36786323 H 25.64396648 40.34748352 18.55356049 H 23.85864320 42.21159134 22.90671546 C 26.06717593 38.22356861 21.30714991 H 26.69567197 38.91370288 21.88476588 H 26.70881511 37.48967257 20.81143357 C 26.28735550 41.74385022 21.28134489 H 26.45029263 42.35386923 22.17987519 H 26.95307033 40.88361883 21.35223276 H 26.56329407 42.34435441 20.40197929 H 27.08940497 40.07270917 19.55434340 NAME = C14H23NO4:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H23NO4/c1-6-18-12(16)9-11-8-7-10(2)15(11)13(17)19-14(3,4)5/h9-10H,6-8H2,1-5H3/b11-9+/t10-/m1/s1 # SMILES : CCOC(=O)/C=C/1\CC[C@H](N1C(=O)OC(C)(C)C)C # Smarts: Unknown # Reference code: CIRCUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.43854148 48.63417278 44.70674991 C 44.43355573 47.73388983 45.43589980 C 45.26590445 46.52543222 45.87693035 H 44.97108961 49.17357284 43.87583599 H 43.64615817 47.41544883 44.73876369 H 43.95100562 48.25245342 46.27254891 H 45.72906992 46.67954815 46.86397456 H 44.70077833 45.59297408 45.96144399 H 45.42743875 50.36480580 46.00929381 O 47.93497153 43.18695535 44.89724978 C 47.94067273 41.91551696 45.58195080 C 48.99546764 41.04758836 44.92770405 H 46.93836531 41.46719871 45.51366842 H 48.14862420 42.08406214 46.64895558 H 49.03061344 40.06713506 45.42152008 H 49.98950765 41.50659378 45.00573823 H 48.77308229 40.88827017 43.86466246 N 46.38576953 47.63435965 44.13685024 O 48.03633484 47.15689485 42.58265856 O 46.97522901 49.19331668 42.64060193 C 46.34953491 46.41644275 44.82988493 C 47.14689461 45.34111690 44.60242388 C 47.03862723 44.10901513 45.37762208 C 47.22318061 47.92564475 43.06286035 C 47.75063974 49.78220128 41.52340359 C 47.50326682 48.99461815 40.23519028 C 49.23366470 49.85291021 41.89367858 C 47.14911907 51.18464089 41.42608557 C 46.14944730 49.63172923 45.62500380 H 47.89722107 45.37197776 43.82124475 H 47.93435405 47.99034655 40.28970919 H 47.95997088 49.52710320 39.39002709 H 46.42623201 48.90917806 40.03938278 H 49.36523848 50.37132935 42.85282129 H 49.77378867 50.42165112 41.12493459 H 49.67782058 48.85536280 41.96574982 H 47.28408693 51.73168951 42.36806489 H 46.07524340 51.13254895 41.20548237 H 47.64003045 51.75026982 40.62403659 H 46.93051314 50.17717898 45.08233290 H 46.61288632 49.12564124 46.48296850 NAME = C17H24O6Si:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H24O6Si/c1-8(18)11-9-7-10(19)12-13(11)15(2)14(20)21-16(9,3)17(12,22-15)23-24(4,5)6/h9,11-13H,7H2,1-6H3/t9-,11+,12+,13-,15+,16+,17+/m0/s1 # SMILES : O=C1C[C@H]2[C@H]([C@H]3[C@@H]1[C@]1([C@]2(C)OC(=O)[C@@]3(O1)C)O[Si](C)(C)C)C(=O)C # Smarts: Unknown # Reference code: CISTIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.93053150 19.24477270 20.87280308 C 24.22085986 16.45880989 21.30740973 H 23.56889998 17.06364974 20.66271068 H 23.66061733 15.55992003 21.60271315 H 24.44349539 17.02990394 22.21811653 C 25.41254551 15.01669655 18.84806240 H 24.76718649 15.60441281 18.18164216 H 24.89455908 14.07592204 19.08079372 Si 25.79259649 15.96368216 20.41458308 O 26.61311539 17.32702337 19.82355221 O 27.06343374 18.29406491 21.87520744 O 29.65526330 20.07020897 23.03366526 O 29.29289911 19.26024987 20.98096035 C 26.93703726 18.48667850 20.46603680 C 28.31481368 19.10239422 19.90391353 C 29.00247427 18.18090618 18.91318462 H 29.94945866 18.63205773 18.59186734 H 29.21456522 17.21621862 19.38681954 H 28.37538960 17.99069809 18.03635513 C 28.86167695 19.71754436 22.19337537 C 27.34031766 19.63266425 22.35348117 C 26.59959945 20.61232488 21.34453354 H 25.90931356 21.27399890 21.87703703 C 25.85873584 19.61406893 20.42666445 C 27.59792073 21.43392664 20.50923197 H 28.48839882 21.68459562 21.10852147 C 28.03816368 20.52221884 19.32584305 H 28.96665565 20.88991794 18.86882331 C 26.89664488 20.46635282 18.30194264 H 27.09264418 19.73852136 17.50084180 H 26.73497803 21.43110769 17.80081226 C 25.61232039 20.05343118 19.00800965 H 26.33331101 14.76865445 18.30301915 C 26.93514558 14.99748349 21.53952312 H 27.86935031 14.74012894 21.02192325 H 27.18942214 15.58100530 22.43316218 H 26.45889455 14.06043798 21.86161168 C 26.88767187 19.76746003 23.78815830 H 27.35626777 19.00190095 24.41730403 H 27.17213283 20.75038236 24.18229988 H 25.79691346 19.66191856 23.84296805 O 25.86794329 23.08215154 20.22713803 C 27.03574017 22.78267418 20.05039339 C 28.01548809 23.73637068 19.40163814 H 27.48567176 24.61708771 19.02724961 H 28.76746160 24.05021466 20.14134035 H 28.56685458 23.25458088 18.58191320 NAME = C21H24O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H24O/c22-16-8-6-12-5-7-15(16)20-17(12)18-13-3-4-14(11-13)19(18)21(20)9-1-2-10-21/h5-8,12-15,17,20H,1-4,9-11H2/t12-,13-,14+,15+,17+,20+/m1/s1 # SMILES : O=C1C=C[C@H]2C=C[C@@H]1[C@H]1[C@@H]2C2=C(C31CCCC3)[C@@H]1C[C@H]2CC1 # Smarts: Unknown # Reference code: CIYKOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.93534213 52.13606511 54.15220093 C 42.68135062 53.02781365 52.88755813 C 43.13359925 54.51158407 53.26192532 C 44.02487196 55.25221782 52.23321449 C 43.07117872 55.90055223 51.19946645 C 41.65380497 55.80054371 51.81984637 C 41.89655726 55.44847086 53.29366950 C 43.36359855 52.43061388 51.61282080 C 44.75831129 51.95225839 51.92941621 C 43.71802173 50.81185473 53.81491402 C 42.81038679 49.86064460 53.07813541 C 42.26967906 50.08763161 51.86446900 C 42.47720999 51.30510720 51.05655077 H 41.60291515 53.05409350 52.67900277 H 44.57739029 56.03261305 52.77678330 H 44.78448796 54.60181592 51.78429219 H 43.35413406 56.94453305 51.01120873 H 43.11058057 55.38759282 50.22939617 H 41.08326323 54.99770881 51.33001806 H 41.06950561 56.72151755 51.69785070 H 41.03223270 54.98207382 53.78691131 H 42.14846602 56.35670313 53.86426652 H 43.37526086 53.18230853 50.81681997 H 42.56065882 48.92507991 53.58595669 H 41.61649731 49.34516208 51.40306893 C 43.15629886 55.26897518 56.76478715 C 43.03635147 53.81129024 57.30080295 C 43.67890374 53.04985437 55.06408045 C 43.77929254 54.30124561 54.59382272 H 43.43268666 55.96551052 57.56861565 H 42.22523507 55.63497797 56.31691236 H 42.04351205 53.37602571 57.13113974 H 41.97447370 51.82811034 54.59799409 H 44.02024358 50.34897138 54.76333570 C 44.93810308 51.16774600 52.99387442 H 45.58350797 52.25433290 51.28476957 H 45.91771207 50.79726059 53.29410433 C 44.31341412 55.17149557 55.70906828 C 44.14484281 53.04420272 56.50014811 C 45.23558257 54.14261184 56.41255526 H 44.75867116 56.13492521 55.43614995 H 43.23756573 53.76522850 58.38014277 H 44.43926559 52.08363176 56.93836029 H 46.08579281 53.84223711 55.78735064 H 45.59373303 54.48064657 57.39657176 NAME = C18H20N2O4S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H20N2O4S/c1-5-17(16(23)24-6-2)11(3)20(4)15(22)18(17)14(21)19-12-9-7-8-10-13(12)25-18/h7-10H,3,5-6H2,1-2,4H3,(H,19,21)/t17-,18+/m0/s1 # SMILES : CCOC(=O)[C@]1(CC)C(=C)N(C(=O)[C@]21Sc1ccccc1NC2=O)C # Smarts: Unknown # Reference code: CIZYUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.07007069 36.25745274 22.40846444 C 23.99926375 33.36440485 26.28434008 C 22.58874403 33.92409539 26.31149003 H 23.33631840 34.08031996 20.44025505 H 22.48808438 33.74559916 21.98083149 H 23.44917119 32.45597454 21.18659132 H 24.30703785 37.20377441 22.88466595 H 23.21097935 36.23138269 21.74269292 H 24.60752787 33.75201111 27.11055526 H 24.00301372 32.26828250 26.31302067 H 22.08154673 33.60584289 27.23277603 H 22.59981422 35.02057225 26.28916093 H 22.00438579 33.55847750 25.45693380 H 29.35299868 29.71098205 22.78683416 H 29.99340291 29.16411820 20.45260776 C 29.34379653 31.06659870 19.65940661 C 28.76884072 32.30094976 19.95702441 H 29.60725700 30.82655006 18.63032634 H 28.57518234 33.02598424 19.16688509 S 27.82844521 34.22697703 21.66654438 O 27.45369924 33.21176976 25.32077701 O 25.51323869 31.77818905 22.22194115 O 24.66526374 33.68629851 25.03481931 O 25.39481020 35.65568995 25.90080962 N 28.35800411 32.01662525 23.62767919 N 24.57509185 33.89689664 22.13042470 C 26.70954021 33.77485644 23.08315056 C 27.52901988 32.99717646 24.11680650 C 28.65475700 31.68963439 22.30171080 C 29.20567595 30.44249731 21.99106463 C 29.55945136 30.13709509 20.67917215 C 28.43535770 32.62531855 21.27510564 C 25.55092280 32.97343481 22.45105190 C 24.81383061 35.16774827 22.65017291 C 26.01366291 35.06531540 23.60523863 C 26.87065758 36.34425214 23.63243696 C 28.14524280 36.29979736 24.47788792 C 25.36590140 34.84013967 25.00727096 H 28.78204304 31.45241708 24.35912525 H 26.22733041 37.14933590 24.01068482 H 27.11471969 36.60904082 22.59283256 H 28.62705433 37.28633798 24.45777903 H 27.92710579 36.04830761 25.52082258 H 28.87261379 35.57454844 24.09159944 NAME = C10H13NO3S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H13NO3S/c1-3-10(12)11-15(13,14)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,11,12) # SMILES : CCC(=O)NS(=O)(=O)c1ccccc1C # Smarts: Unknown # Reference code: UREHEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.91604582 25.75774415 16.26325441 O 29.17296653 25.18575907 17.20606615 S 28.16397545 26.16293568 16.88058115 C 27.85776861 27.17279324 18.31948622 C 26.87173598 28.18256453 18.33460660 C 26.71405239 28.88062252 19.53916870 H 25.95957079 29.66689614 19.58638494 C 28.64766097 26.89095830 19.43668696 C 29.98091752 27.98846076 15.86927064 C 30.35800960 28.75656421 14.60614534 H 30.62283511 28.01030176 13.83849512 H 29.46462637 29.27601769 14.22352299 C 26.01460646 28.55016395 17.15437665 H 26.62420309 28.92727359 16.32033572 H 25.45440425 27.68755773 16.77483577 H 25.30653110 29.33848806 17.43373133 N 28.79744113 27.25957630 15.74255309 H 28.25855608 27.28613030 14.88064592 O 30.63140057 27.99592470 16.89770001 C 27.48639099 28.60011781 20.66567868 H 27.32800861 29.16808848 21.58241920 C 28.45899736 27.60319607 20.61738986 H 29.07429869 27.38277269 21.48852720 C 31.50688909 29.73336601 14.82901024 H 31.23872228 30.49918308 15.56724829 H 32.39592514 29.21388755 15.20480093 H 31.76889204 30.23660962 13.88990820 NAME = C24H24:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C24H24/c1-2-14-17-5-3-15-13(1)16-4-6-18(14)22-10-8-20(16)23-11-12-24(22)21(17)9-7-19(15)23/h1-12H2 # SMILES : C1Cc2c3CCc4c1c1CCc2c2c5c3CCc4c(c1CC2)CC5 # Smarts: Unknown # Reference code: CLOPNA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.99654503 21.88736916 18.88692877 C 16.87119753 21.15346964 18.44694907 C 15.58912275 21.44696939 18.96530726 C 15.43235587 22.47441039 19.92363692 C 16.48685482 22.90763454 16.50311069 C 17.83979169 22.91486246 19.84518170 C 14.14723082 22.11624271 16.96142036 C 16.72032632 21.52717574 15.92102774 C 18.97917962 23.00031584 16.80406217 C 14.38009173 21.05338997 18.13926935 C 16.95333542 20.46433888 17.09884679 H 20.11317325 22.21419893 18.53732728 H 19.42312388 20.95866693 17.54087253 H 14.16573075 21.59224780 16.00115197 H 13.14008178 22.53367364 17.05334814 H 17.58822307 21.51541830 15.25492676 H 15.87250443 21.20149552 15.31099946 H 13.26740366 22.36792241 20.02938954 H 19.08687381 22.49262183 15.84089512 H 14.50166481 20.05828585 17.70106152 H 13.47620661 20.99979639 18.75340727 H 17.92453078 19.98152941 16.95486837 H 16.20882971 19.66746702 17.01084674 C 13.83249480 24.17857565 18.88472821 C 15.04802347 24.22863084 17.97974067 C 16.17337098 24.96253036 18.41972037 C 17.45544575 24.66903061 17.90136218 C 17.61221264 23.64158961 16.94303252 C 16.55771369 23.20836546 20.36355875 C 15.20477682 23.20113754 17.02148774 C 18.89733768 23.99975729 19.90524908 C 16.32424219 24.58882426 20.94564170 C 14.06538888 23.11568416 20.06260727 C 18.66447677 25.06261003 18.72740009 C 16.09123309 25.65166112 19.76782265 H 12.93139526 23.90180107 18.32934216 H 13.62144463 25.15733307 19.32579691 H 18.87883775 24.52375220 20.86551747 H 19.90448673 23.58232636 19.81332130 H 15.45634543 24.60058170 21.61174268 H 17.17206407 24.91450448 21.55566998 H 19.77716484 23.74807759 16.83727990 H 13.95769470 23.62337817 21.02577432 H 18.54290370 26.05771415 19.16560792 H 19.56836190 25.11620361 18.11326217 H 15.12003773 26.13447059 19.91180107 H 16.83573880 26.44853298 19.85582270 NAME = C14H24N4O3S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C14H24N4O3S/c1-14(2,17-13(19)18(4)5)10-16-22(20,21)12-9-7-6-8-11(12)15-3/h6-9,15-16H,10H2,1-5H3,(H,17,19) # SMILES : CNc1ccccc1S(=O)(=O)NCC(NC(=O)N(C)C)(C)C # Smarts: Unknown # Reference code: COJTOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.93517723 22.66241106 20.34734583 S 16.45495574 24.99245805 22.79373552 O 16.38099817 23.78625165 23.59760507 O 16.46713616 26.30654473 23.42181014 C 15.15359934 24.93188274 21.59228654 C 14.44288487 23.73764433 21.45238240 C 13.48776663 23.59439646 20.44973216 C 13.25838524 24.66375536 19.58136088 C 13.94903176 25.86373997 19.71677568 C 14.91351882 26.04220582 20.73129107 N 15.61646722 27.21664230 20.87191485 C 15.29702457 28.40468885 20.10593738 H 12.51828320 24.56951717 18.78641604 H 13.73276047 26.68332680 19.03457355 H 15.98346258 27.36992896 21.81019787 H 15.47290555 28.24266576 19.03272368 H 15.95897727 29.21362573 20.43267734 H 14.25239643 28.73812994 20.23772747 C 19.50469918 23.00683367 21.60403755 C 19.72953778 21.83476422 20.63256956 N 19.25024798 22.51252324 22.96509984 C 20.19796150 21.86006185 23.72644365 O 21.27283150 21.46241158 23.25924949 N 19.85935609 21.67130496 25.06001826 C 18.56919026 22.04110116 25.61405790 H 17.37569581 23.01495569 21.20758829 H 20.60973809 21.26185712 20.94121309 H 19.88734845 22.20393406 19.60938275 H 18.86072204 21.16228780 20.63237881 H 18.42582430 22.88639307 23.42460619 H 17.74830144 21.38123592 25.28011827 H 18.29923138 23.07660969 25.36834985 C 20.67633538 20.76209667 25.84304954 H 18.62829793 21.97804768 26.70716170 H 20.90994985 21.20544662 26.82230520 H 21.60577556 20.58009919 25.29656580 H 20.16660251 19.79694944 26.01071588 N 17.88163316 24.90778656 21.95863451 C 18.21287744 23.72548852 21.15386803 C 20.69543725 23.98164389 21.56781154 H 18.13985806 25.81074302 21.56791653 H 18.31853440 24.01839329 20.10015444 H 20.84300208 24.37618139 20.55194514 H 21.60954364 23.46324449 21.87628193 H 20.52766031 24.82240705 22.25344196 NAME = C7H6N2S2(2):GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H6N2S2/c8-4-6-7(5-9)11-3-1-2-10-6/h1-3H2 # SMILES : N#CC1=C(C#N)SCCCS1 # Smarts: Unknown # Reference code: HELJIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.55801223 15.64869991 28.36786417 H 16.48271051 14.70332930 28.92133938 N 15.07790248 21.07099175 27.37298234 N 12.24780825 18.24089752 27.35151766 C 15.72539379 18.56571616 27.30380574 C 14.75308384 17.59340621 27.42069426 C 15.33969423 19.93460939 27.33683199 C 13.38419061 17.97910577 27.38766801 C 17.70615741 15.61264259 27.36225000 H 17.68721639 14.66540396 26.80183285 H 18.65339604 15.63158361 27.92266715 H 16.87128565 16.63512509 25.61581273 H 16.68367491 16.44751435 29.10868727 S 17.47183592 18.41604768 27.10386276 C 17.67010009 16.76078777 26.35663583 H 18.61547070 16.83608949 25.80316062 NAME = C22H21NO5:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H21NO5/c1-27-19-10-6-5-9-15(19)21(25)20-17-11-13-7-3-4-8-14(13)16(12-18(20)24)23(17)22(26)28-2/h3-10,16-17,24H,11-12H2,1-2H3/t16-,17-/m1/s1 # SMILES : COC(=O)N1[C@@H]2CC(=C([C@H]1Cc1c2cccc1)C(=O)c1ccccc1OC)O # Smarts: Unknown # Reference code: COKPUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.64148273 22.08391389 37.43631528 H 34.20979049 21.37321625 36.71249163 C 33.73202519 22.19692985 38.63607507 C 33.70520613 21.18440712 39.60445175 H 34.37007244 20.32632605 39.48955956 C 32.85241203 21.25611003 40.70255755 H 32.84891601 20.45682441 41.44350716 C 32.00375197 22.35569170 40.84975923 H 31.32768954 22.42036881 41.70197116 C 32.02518881 23.37061380 39.89708527 H 31.36189032 24.23098730 40.00889805 C 32.88134628 23.30343716 38.79153688 C 32.89549196 24.45347139 37.79587851 H 31.86646915 24.76158957 37.58828134 C 33.69534846 25.65928782 38.33072896 C 33.06803456 24.34687111 35.29346973 C 31.32424588 25.35184248 34.06442313 H 31.11578823 24.44031296 33.49031736 N 33.50986852 24.02626372 36.54358710 O 33.63399836 24.05771288 34.24750239 O 31.88229254 25.03282643 35.34939764 H 33.47084695 26.55025994 37.72139368 H 33.42042090 25.90175832 39.36622257 H 30.39459595 25.88742974 34.27882427 H 32.00719505 25.98800954 33.48762367 H 37.79225146 24.21508013 32.71063239 H 35.23560235 23.27380202 35.72447428 H 35.61648904 21.67349516 37.73312251 C 35.17222396 25.40582731 38.26898622 C 35.72909185 24.39479030 37.49631172 C 37.16183971 24.27516333 37.48626475 C 37.84715910 23.21463926 36.68175637 C 37.77660144 23.17457170 35.27251062 C 38.41908592 22.14561702 34.57203655 H 38.36895598 22.10321676 33.48635476 C 39.14245553 21.17637569 35.26885483 H 39.63701179 20.38114304 34.71094527 C 39.24659183 21.22602996 36.65809702 H 39.82077976 20.47423184 37.19749216 C 38.60626193 22.25180991 37.35253196 H 38.67661993 22.31265788 38.43864527 C 36.85150221 24.12883498 33.27614358 H 36.20228713 24.97938387 33.05288571 H 36.32603109 23.20296198 32.99999156 O 37.89223911 25.02815669 38.19808117 O 37.08696612 24.19009663 34.68331587 O 35.91200738 26.23090261 38.98257023 H 36.89638879 25.89343844 38.80399731 NAME = C20H28O(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H28O/c1-15-5-2-8-18(15)12-13-19-16(9-4-14-20(18,19)21-14)6-3-7-17(15,19)11-10-16/h14H,2-13H2,1H3/t14-,15+,16-,17-,18-,19-,20+/m1/s1 # SMILES : C[C@]12CCC[C@]32CC[C@@]24[C@]51CCC[C@]4(CC5)CC[C@@H]1[C@]32O1 # Smarts: Unknown # Reference code: COLBAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.72645105 35.33547378 23.91904098 C 20.76046934 36.88254047 23.79525321 C 21.27091355 37.31544532 22.40625057 C 21.63023374 38.85451357 22.16275660 C 20.95785471 39.58154567 20.97403937 C 21.96246960 40.66602835 20.54528699 C 20.37794469 36.59714361 21.34346799 C 21.06063002 35.23377326 21.04057840 C 21.44182658 39.71877958 23.41781687 H 21.69601699 33.52436259 23.20935910 H 19.81224965 34.96247455 23.43408190 H 20.62619167 35.06097341 24.97920040 H 19.74834783 37.27577410 23.97777575 H 21.39336726 37.29565472 24.59129601 H 20.81154839 38.89745899 20.13080681 H 19.97172432 39.99058124 21.23660136 H 21.81010665 40.96839415 19.50127578 H 21.84236034 41.57387259 21.15340983 H 19.35449872 36.47417894 21.72353812 H 20.29836491 37.17180550 20.41831596 H 21.32636520 35.17869231 19.97953614 H 20.40365288 34.37868732 21.25547773 H 21.80089373 40.74417503 23.25424929 H 20.37529227 39.78471909 23.67504512 C 24.05070390 36.75230077 20.03095253 C 24.19272214 35.23363668 20.08453544 C 23.55236491 34.49049906 21.29490254 C 22.33463351 35.17798013 21.93367843 C 21.94147984 34.59397420 23.30914394 C 23.36527992 40.04459104 20.77639508 C 23.14935808 38.80979552 21.65377384 C 23.17296233 37.43123946 20.98978170 C 22.64182889 36.64671536 22.17044177 C 23.72106472 37.05294224 23.21244826 C 24.10946524 38.51080901 22.81261869 H 24.85581542 37.30017584 19.53018839 H 25.26388164 34.98562028 20.05043604 H 23.77041203 34.85294326 19.14141207 H 24.31898165 34.37447281 22.07735453 H 23.29156889 33.46732163 20.98383882 H 22.80572172 34.65066766 23.98934888 H 23.82775216 39.75580067 19.82161605 H 24.04694104 40.75990091 21.25598644 H 23.36254912 36.98988462 24.24535895 H 24.58825969 36.38222954 23.14040772 H 24.01350081 39.22218850 23.64189744 H 25.14970428 38.56308984 22.46123296 H 21.96519634 39.33173010 24.29959095 NAME = C20H16O3S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H16O3S/c1-13-7-10-16(11-8-13)24(21,22)20-14(2)23-18-12-9-15-5-3-4-6-17(15)19(18)20/h3-12H,1-2H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1c1ccccc1cc2 # Smarts: Unknown # Reference code: YAXVEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.19863795 56.32546249 52.72991363 C 38.37626646 56.87784966 53.76769130 H 37.81219231 56.01742885 53.40814419 S 43.18389435 60.63845811 53.92389047 O 40.60587563 62.17424154 56.45956086 O 44.32416374 61.39532382 54.41578580 O 43.31862418 59.21031010 53.69477633 C 41.82240905 60.94828740 55.01648897 C 40.53360518 60.28732206 55.17172700 C 39.86441490 59.11550657 54.67783798 C 40.44509164 58.14523239 53.82504791 H 41.49079238 58.24435591 53.54752466 C 37.78897970 57.78707860 54.62077828 H 36.75680937 57.65029693 54.94696912 C 38.50171003 58.91316022 55.10470756 C 37.86905092 59.81272118 56.01129307 H 36.84023965 59.60934265 56.30888754 C 38.52898309 60.90812992 56.51381711 H 38.06905526 61.60250110 57.21451950 C 39.84074577 61.10584423 56.06664886 C 41.80319414 62.07806347 55.81059947 C 42.74870807 63.18963883 56.08054986 H 43.72622916 62.81405236 56.39941146 C 42.63611754 61.41353469 52.40852531 C 41.67647856 60.79257432 51.60313633 H 41.27168344 59.81911273 51.87507418 C 41.24266727 61.43317538 50.44754333 H 40.49225538 60.94913710 49.82059656 C 41.75429883 62.68567421 50.07138646 C 42.71905112 63.28225828 50.89322070 C 43.16056959 62.65819213 52.05914352 H 43.91859417 63.11701129 52.69187090 C 41.29005518 63.35359111 48.80586805 H 41.69238238 62.83832525 47.92092455 H 40.19522957 63.33191539 48.72034438 H 42.32665229 63.83544645 56.85826075 H 42.91702669 63.79214699 55.17668511 H 43.13471625 64.25210584 50.61617652 H 41.61653441 64.39929269 48.75842509 NAME = C15H24O2(3):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1 # SMILES : CC([C@@H]1C[C@]23O[C@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C # Smarts: Unknown # Reference code: COVDUM10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.41384990 21.30740623 31.34297618 C 10.07535709 21.43840304 29.83398506 C 7.78308089 21.32747974 28.48988296 C 6.65883035 20.62858170 31.22393454 C 5.27706969 21.21152927 26.72698001 C 5.88375755 19.56170061 31.45755796 H 8.31529814 19.49283483 30.52075542 H 10.33013651 20.48898035 29.33226620 H 7.46025300 20.28290806 28.38059996 H 5.01326085 20.84239729 28.82416961 H 6.04022166 20.43571734 26.58238991 H 4.31047341 20.78638971 26.42331727 H 6.29576910 18.55179395 31.46595253 C 9.12637978 20.80145611 32.04811396 H 9.29462846 19.90647520 32.65984375 H 11.26390774 20.62991545 31.49777195 H 4.81576424 19.66295868 31.65560473 C 8.54522591 21.52129024 29.81209959 C 6.58026712 22.30235772 28.59490768 C 6.72490071 22.86477622 30.03695189 C 6.09620004 22.03098416 31.17589342 C 5.22003227 21.71259156 28.17777703 C 4.06993083 22.71732048 28.32907065 C 10.79908555 22.57624576 29.12198582 O 8.14796654 22.83922194 30.25367643 O 6.28780283 24.19611965 30.06372691 H 8.41382358 21.56928218 27.62526212 H 6.77790312 23.17629681 27.95334608 H 5.00170624 22.00396214 31.09934025 H 5.50655995 22.03861648 26.03764216 H 3.11986825 22.26319554 28.01448818 H 3.95037711 23.07363203 29.35893870 H 4.24174853 23.60437415 27.70157537 H 10.53317723 23.54387771 29.56585116 H 10.54505770 22.61636227 28.05330179 H 6.39505018 24.52496744 30.97161199 H 8.72539862 21.57462645 32.71555389 H 10.71116315 22.28599460 31.74360123 H 6.34684066 22.56858666 32.10793199 H 11.88791549 22.45011153 29.19715125 NAME = C17H18N2O4(3):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H18N2O4/c1-11(20)15(21)19-14(10-12-6-3-2-4-7-12)16(22)18-9-5-8-13(18)17(19)23/h2-4,6-7,13-14H,5,8-10H2,1H3/t13-,14+/m1/s1 # SMILES : O=C1[C@H]2CCCN2C(=O)[C@@H](N1C(=O)C(=O)C)Cc1ccccc1 # Smarts: Unknown # Reference code: COYJIJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.66530079 26.86270674 30.28132252 C 14.89792904 25.91089607 31.20149443 C 15.08666976 24.55368850 33.27340806 O 13.71201387 25.64623763 31.02637892 C 16.60493017 27.68348241 27.17607255 H 14.94095787 27.57218002 29.86818945 H 15.52463476 25.60991457 28.54818864 H 15.53955310 27.57268733 26.96866537 H 14.61357375 23.65399456 32.85901398 H 14.30606364 25.12303231 33.79996348 N 16.63215055 27.67131861 31.04657494 N 15.65173709 25.38420416 32.20095600 C 17.07136959 25.67332526 32.40576013 C 17.48752683 27.06874077 31.96529713 C 17.26408423 25.41566875 33.90782267 C 16.29940298 24.24961250 34.16671001 O 18.50207889 27.60128541 32.38651430 C 17.18092875 26.96168533 28.22886414 C 18.54790090 27.12809949 28.48715508 C 19.31970297 28.00253767 27.72066334 C 18.73249070 28.72004231 26.67817787 C 17.37302195 28.55390490 26.40525809 C 16.33764719 26.08270860 29.11609556 H 17.70075245 24.96365515 31.83022173 H 16.95386310 25.26792666 29.52551052 H 19.01569661 26.56966781 29.30029291 H 20.38173687 28.11990734 27.93696860 H 16.96429134 26.31144368 34.46974200 H 18.30599332 25.19471476 34.15916449 H 16.76459980 23.30010492 33.86519987 H 16.02057870 24.15923360 35.22247629 H 19.33208270 29.40353452 26.07737437 C 16.72347491 29.04589865 30.76542594 O 16.05307576 29.57931474 29.89919997 C 17.59564685 29.93092760 31.67772789 O 17.13275824 30.26495726 32.75166885 C 18.84761956 30.47611220 31.05508841 H 19.48032335 29.65173344 30.70048666 H 18.57375252 31.07836312 30.17600362 H 19.38898866 31.09287481 31.77915659 NAME = C18H21N3O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H21N3O/c1-18(2,3)15-12-22-17(21-15)13-8-4-5-9-14(13)20-16-10-6-7-11-19-16/h4-11,15H,12H2,1-3H3,(H,19,20)/t15-/m1/s1 # SMILES : CC([C@H]1COC(=N1)c1ccccc1Nc1ccccn1)(C)C # Smarts: Unknown # Reference code: COZFED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.39464990 30.19538922 39.85120707 C 36.22092957 28.82403852 41.31389957 H 35.39578347 28.94518173 42.01661221 C 42.25958551 26.45273939 35.49951467 H 41.78868978 27.10634286 34.75125009 H 42.42035391 25.47618923 35.02230787 C 42.10844717 25.35519299 37.74823978 H 41.49917296 25.18703847 38.64476698 H 42.29762743 24.37976157 37.27863846 C 40.02229031 25.71175457 36.40191856 H 40.13979516 24.71642423 35.95185297 H 39.48062409 26.33490850 35.67632030 H 39.39092874 25.60447547 37.29375627 C 41.39648108 26.29835371 36.76329014 C 41.25189517 27.69788635 37.43787830 H 43.24715081 26.87311744 35.74023395 H 43.07694860 25.76787916 38.06695886 N 40.48735285 27.62900363 38.68635715 H 37.26434036 27.42270490 42.58637636 N 39.42394744 26.95576468 41.03672953 H 40.12678709 26.97128604 40.27366860 C 39.71855681 26.12653927 42.10189397 C 40.94712535 25.42263351 42.04394643 H 41.61140008 25.55704983 41.18988569 C 41.27992043 24.57607840 43.08524017 H 42.22026161 24.02499312 43.06048413 C 40.39856806 24.43846948 44.16641501 H 40.62205287 23.78333697 45.00639745 C 39.21954516 25.17387358 44.13250688 H 38.50056531 25.10247174 44.95296799 N 38.87081776 26.00095342 43.13548814 H 42.27310778 28.04323223 37.66869931 C 40.49406621 28.77407188 36.61949011 H 41.05074875 29.71752328 36.53979125 H 40.19442050 28.45239824 35.61444918 O 39.28355124 29.03180948 37.37604922 C 39.42239787 28.35068709 38.55429426 C 38.34701336 28.49738985 39.52736246 C 37.27565118 29.35519970 39.22531835 H 37.29575913 29.88758218 38.27672382 C 37.26229759 27.96795959 41.64815673 C 38.35044578 27.78290415 40.76997937 NAME = C18H23NO6:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H23NO6/c1-4-13-11-18(13,16(21)23-3)19-15(20)14(25-17(22)24-5-2)12-9-7-6-8-10-12/h6-10,13-14H,4-5,11H2,1-3H3,(H,19,20)/t13-,14-,18+/m1/s1 # SMILES : CCOC(=O)O[C@@H](C(=O)N[C@]1(C[C@H]1CC)C(=O)OC)c1ccccc1 # Smarts: Unknown # Reference code: CUBWAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.05707564 41.84082902 33.94719752 C 39.52577506 36.14497462 41.03497078 C 38.56322672 35.42668986 40.10748714 O 39.52864174 38.69665293 36.92836885 H 39.16543644 36.14868941 42.07044737 H 38.45204311 34.38220378 40.43018117 H 37.57347530 35.89986862 40.12621062 H 38.93513787 35.42808269 39.07551288 H 38.94856450 41.12806798 38.42526496 C 40.10371755 42.05165505 34.19892781 H 40.16693893 42.82821688 34.96626821 C 41.34999063 38.62054902 34.75642969 C 40.92092099 37.22749963 34.29581090 C 42.28526243 37.72908257 33.94671567 C 40.73615548 39.77913025 34.01806202 C 40.72111217 36.09792634 35.28049650 C 40.92991941 34.72941692 34.62638671 N 41.67435472 38.83249908 36.13441112 O 40.72058333 40.89198354 34.78811241 H 40.19601706 37.27699882 33.48136289 H 43.13205667 37.31790935 34.49690083 H 42.48988915 38.04344221 32.92549247 H 42.59425144 39.20655835 36.34455955 H 39.70714723 36.17218969 35.69841837 H 41.40787200 36.21562856 36.13134613 H 40.77285917 33.91942937 35.35101085 H 40.23127216 34.57099298 33.79257109 H 41.94916993 34.62947292 34.22683365 C 40.70473879 38.98298298 37.08692929 C 41.22571896 39.63021462 38.39670752 C 40.51208606 37.85052624 39.73388862 C 41.09948205 41.12869863 38.28242543 O 40.42853961 39.18280844 39.50513076 O 41.27062141 37.08358092 39.17485132 O 39.62848202 37.55695968 40.69916345 H 42.27428070 39.34152390 38.56379418 H 40.52883535 35.70107262 41.00030341 H 43.22701295 41.44138522 38.09667178 H 40.63765287 42.35473516 33.28956932 C 42.24160037 41.91109684 38.08709347 C 42.13145071 43.28774887 37.88737218 C 40.87419000 43.89289863 37.89166026 C 39.73048009 43.11570861 38.09518677 C 39.83855835 41.73932437 38.28329429 H 43.02873281 43.88818146 37.73859879 H 40.78526256 44.96911899 37.74349239 H 38.74680808 43.58529616 38.10297915 NAME = C19H21BN2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H21BN2/c1-4-21-18-8-6-7-9-19(18)22(5-2)20(21)15-14-17-12-10-16(3)11-13-17/h6-13H,4-5H2,1-3H3 # SMILES : CCN1B(C#Cc2ccc(cc2)C)N(c2c1cccc2)CC # Smarts: Unknown # Reference code: CUCJOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 15.78876194 32.33074976 32.44742997 B 16.62390446 31.66049845 33.41511532 C 14.52572009 31.92643295 34.30722666 C 14.51999934 32.47734166 32.99640889 C 13.36029096 33.04828214 32.47103777 C 12.21030989 33.06742003 33.26628880 C 12.21595532 32.52497739 34.55702900 H 11.30619562 32.55108350 35.15600986 C 13.37281973 31.95068931 35.09282911 H 13.36788328 31.53547209 36.10012108 C 16.17204154 30.82207023 35.84126156 H 17.05623402 30.19837585 35.65362186 H 15.36853562 30.14545540 36.17257304 C 16.48347898 31.85606702 36.92497556 H 16.75570675 31.35693519 37.86505026 H 15.62077444 32.50568586 37.12134647 C 16.13226802 32.74243151 31.09546732 C 15.67846972 31.74497300 30.02788375 H 16.15647924 30.76980420 30.18802462 H 15.95309958 32.10308533 29.02623225 H 14.59100173 31.59764549 30.05095427 C 18.07568308 31.28526577 33.25127752 H 13.34404911 33.46903244 31.46616219 H 11.29614998 33.51047449 32.87242115 H 17.22385970 32.85739658 31.06060675 H 15.70018443 33.73717893 30.90317153 H 17.32371532 32.49172582 36.61670758 C 19.25390906 30.97960279 33.11844420 C 20.61734901 30.62607102 32.96468825 C 21.31581078 29.96826245 33.99784712 H 20.79195201 29.73130591 34.92301025 C 22.65253123 29.62178132 33.83817546 H 23.17085633 29.10957353 34.65053707 C 23.34717628 29.91409356 32.65514318 C 22.64778011 30.56519362 31.62782243 H 23.16241157 30.79836507 30.69411772 C 21.31114100 30.91760494 31.77206952 H 20.78347840 31.42038298 30.96256754 C 24.80276563 29.56547066 32.50257653 H 25.07636291 28.69853486 33.11724797 H 25.44290544 30.40407830 32.81783190 H 25.05605812 29.33912010 31.45883625 NAME = C17H24O(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H24O/c18-16-13-3-1-2-4-14(16)17-9-11(13)8-15(17)10-5-6-12(17)7-10/h10-15H,1-9H2/t10-,11+,12+,13-,14-,15-,17+/m1/s1 # SMILES : O=C1[C@@H]2CCCC[C@H]1[C@]13C[C@@H]2C[C@@H]3[C@H]2C[C@@H]1CC2 # Smarts: Unknown # Reference code: CUFHAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.44825152 16.87624037 19.43231728 O 19.16065181 17.86114488 25.82252440 C 19.08050511 18.49537968 24.78218320 C 17.74358624 18.98547995 24.23162074 C 17.48634729 20.46987976 24.64286428 C 18.61671636 21.20935932 25.38549322 C 19.93556257 21.42484708 24.62053879 C 20.87723254 20.21098301 24.53703415 C 20.32725794 18.87034158 23.97952287 C 20.08614601 18.82910989 22.45076458 C 18.81373426 19.58672463 22.04707756 C 17.72624752 18.71647885 22.70197489 C 18.24177478 17.24631553 22.41830791 C 19.71508847 17.39831738 21.98426910 C 16.29479337 18.69637567 22.08634443 C 16.36573848 18.78258873 20.54957929 C 17.05247957 17.43719327 20.15747681 C 17.14163889 16.67215034 21.49852047 C 15.89928032 17.20815989 22.24666733 H 16.98477930 18.35477196 24.71535782 H 21.07828453 18.10606766 24.23137031 H 20.98652292 19.20858592 21.94261070 H 18.20314672 16.65592148 23.34705831 H 15.60886212 19.42653433 22.53539239 H 17.19655305 15.58242116 21.38105263 H 17.21087691 21.04875644 23.74811862 H 16.60214725 20.48713379 25.29400803 H 18.82922354 20.69339898 26.33614065 H 19.72209409 21.82452817 23.61787278 H 18.78478721 20.63615757 22.35473178 H 18.73465820 19.57937666 20.95283247 H 20.36041465 16.62519552 22.42240032 H 19.82682148 17.33149528 20.89167233 H 16.90032488 19.66635093 20.18184068 H 15.34776440 18.83631532 20.13904790 H 15.84947920 16.86729862 23.28965268 H 14.94636700 16.96661424 21.75458387 H 18.22135963 22.19735320 25.66695255 H 20.49677970 22.22206339 25.13239561 H 21.76265657 20.48481135 23.94163854 H 21.24294227 19.99704693 25.55323420 NAME = C12H12O4(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12O4/c1-3-10(13)12(15,11(14)16-2)9-7-5-4-6-8-9/h1,4-8,10,13,15H,2H3/t10-,12+/m1/s1 # SMILES : COC(=O)[C@@]([C@@H](C#C)O)(c1ccccc1)O # Smarts: Unknown # Reference code: USILIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.18676727 30.25567638 24.65135761 H 29.52910206 30.49333862 23.66658064 O 30.51883554 29.10579014 27.94273548 O 27.96770320 28.26824430 27.21733103 O 29.52079132 28.90543490 30.33898133 O 27.70948059 30.18059545 29.86407157 C 29.42959301 29.98034984 28.17881875 C 28.33360936 29.63943661 27.10706147 H 27.42569150 30.21173074 27.34208145 C 29.85075017 31.45215933 28.11058546 C 31.18775666 31.76974438 27.85322318 H 31.90281999 30.96112466 27.72014998 C 28.89282418 29.62501158 29.58294887 C 27.17806375 29.88320316 31.17662885 H 27.03463263 28.80242521 31.28902069 H 26.22128884 30.40875236 31.22570658 H 27.86146240 30.24522900 31.95358826 H 30.69416190 28.68531524 28.81241444 H 28.79321880 27.76754999 27.08266235 C 31.59129267 33.10149606 27.75253185 C 30.66447900 34.13227712 27.90556513 H 30.97995752 35.17242859 27.82535021 C 29.32774094 33.82145650 28.16031509 H 28.59359071 34.61833329 28.27954752 C 28.92186751 32.49188182 28.26332489 H 27.87570617 32.27035679 28.46952559 H 32.63723226 33.33197149 27.54932980 NAME = C21H21N3O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H21N3O3/c1-4-27-20(25)18-13(2)22-21-23-16-7-5-6-8-17(16)24(21)19(18)14-9-11-15(26-3)12-10-14/h5-12,19H,4H2,1-3H3,(H,22,23)/t19-/m1/s1 # SMILES : CCOC(=O)C1=C(C)Nc2n([C@@H]1c1ccc(cc1)OC)c1ccccc1n2 # Smarts: Unknown # Reference code: YEYNEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.74366370 26.15716419 25.85242090 H 26.61339266 26.22136222 25.57186035 N 30.15407415 27.64980763 31.74699384 H 30.92260427 27.71363516 32.40351190 N 28.39394203 26.34242181 30.88316406 N 29.81606365 25.35800048 32.35397771 O 26.86058890 29.62517274 29.02756449 C 29.49875863 26.44406546 31.68440132 C 27.93629825 27.36840533 29.94020476 H 26.84472046 27.45118374 30.05093115 C 28.57392139 28.70379397 30.31154123 C 29.66443198 28.78576439 31.14223572 C 28.84705299 24.44299413 31.95996194 C 27.94947052 25.03329059 31.02849138 C 26.89041638 24.33266760 30.45719210 H 26.22253999 24.78694971 29.72744587 C 26.73135090 23.00384774 30.85539491 H 25.91689894 22.41660299 30.43242217 C 27.60206527 22.40654905 31.78390196 H 27.44134665 21.36639906 32.06664254 C 28.66589918 23.11148287 32.34530282 H 29.34286779 22.64915065 33.06254757 C 28.01484239 29.91459743 29.70533157 C 25.17186464 30.14743876 27.42569225 H 25.59856136 29.44428770 26.69893366 H 24.41109480 29.61876893 28.01508634 C 28.22460521 26.95080354 28.50115517 C 29.53206947 26.74018203 28.06145435 H 30.36801302 26.88301838 28.74800167 C 29.80288552 26.34333978 26.75164554 C 27.42605375 26.37057919 26.28184902 C 27.17870816 26.75983631 27.59162557 H 26.15129552 26.93191502 27.91570409 C 30.41607746 30.03770895 31.48703494 H 29.74936276 30.79363409 31.91715639 O 28.47060898 31.04924541 29.76562451 C 26.25167855 30.72589322 28.31631999 H 25.84526486 31.44089287 29.04718930 H 27.02803243 31.24933562 27.74157485 H 24.67318988 30.95434687 26.87243813 C 30.20792038 25.53281806 24.06971719 H 30.09346783 25.23545714 23.02276135 H 30.83013741 26.44040939 24.12359470 H 30.69939800 24.71956275 24.62703930 H 30.83435576 26.18397461 26.44553359 H 31.21740951 29.81827521 32.20519379 H 30.85316741 30.49581889 30.59224841 NAME = C18H28O:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H28O/c1-18-11-3-2-4-12(18)5-6-14-13-8-10-17(19)15(13)7-9-16(14)18/h12-16H,2-11H2,1H3/t12-,13+,14+,15-,16+,18+/m1/s1 # SMILES : O=C1CC[C@@H]2[C@H]1CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2 # Smarts: Unknown # Reference code: CUJXOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.36361810 45.94801745 44.75232603 C 48.90874025 46.07529819 46.21990988 C 49.42465991 44.75185680 46.84540852 C 50.78238546 44.49377050 46.17500286 C 50.71363129 45.22523498 44.83470868 H 48.97542045 46.62830053 48.93293629 H 48.70324079 45.20284535 44.26561854 H 47.80936313 46.12226998 46.27312866 H 48.72410201 43.93862496 46.60479924 H 49.49211128 44.79581214 47.93905458 H 51.02888209 43.43497922 46.02264813 H 51.62025207 44.92661851 46.74335229 H 49.91556264 47.04708977 42.99014502 H 48.33633342 47.49335541 43.65461547 C 49.39916868 51.14729523 45.94418918 C 49.60684065 52.48711564 46.66140400 C 48.86877009 52.53803198 48.00219677 C 49.21608162 51.32994350 48.87649825 C 48.98785266 50.00759886 48.13313137 C 49.20358835 48.78241862 49.02156650 C 48.78153115 47.50549352 48.29800357 C 49.46152358 47.33471719 46.93153344 C 49.32240963 48.60658160 46.05912767 C 49.78213646 49.90967141 46.79501770 C 50.00597203 48.38332644 44.70110590 C 49.37010086 47.22825091 43.92772604 C 51.30787537 49.89973468 47.02511137 H 49.96974029 51.15150077 45.00432527 H 48.33579029 51.05374336 45.66088193 H 50.68262063 52.66049406 46.82567566 H 49.26735492 53.30593072 46.00934906 H 49.09556306 53.47596227 48.53087495 H 47.78092462 52.54259469 47.81552234 H 50.26223414 51.39986266 49.21807084 H 48.60180239 51.33503041 49.79074212 H 47.91911376 49.99786718 47.83863681 H 48.62192228 48.89473115 49.95013011 H 50.25941986 48.71730990 49.33222930 H 47.68867180 47.53157780 48.13903446 H 50.54263908 47.17854279 47.10587149 H 48.24004771 48.74611255 45.86245950 H 51.07588305 48.16813616 44.85261815 H 49.95856488 49.29295026 44.08779353 H 51.63275774 50.73186890 47.66096637 H 51.84493413 49.99578540 46.07236122 H 51.65587542 48.97664258 47.50498723 NAME = C17H17BrClNO3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H17BrClNO3/c1-2-23-17(22)16(21)15(11-3-5-12(18)6-4-11)20-14-9-7-13(19)8-10-14/h3-10,15-16,20-21H,2H2,1H3/t15-,16+/m0/s1 # SMILES : CCOC(=O)[C@@H]([C@H](c1ccc(cc1)Br)Nc1ccc(cc1)Cl)O # Smarts: Unknown # Reference code: CUKPAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.11259222 19.41829755 16.63531283 H 29.10708706 19.10281215 16.32548597 H 30.02511692 19.96459013 17.58289485 H 31.81909378 20.66068461 22.39003231 C 32.49732735 17.49075906 21.35611524 H 33.44275097 16.96441628 19.50211288 H 32.39416739 16.45791399 21.68427518 N 33.77801844 19.35194790 18.43866258 H 34.32144066 18.59665475 18.03179089 Br 38.91999915 23.55294057 20.67824581 C 37.45401920 22.66003474 19.84841203 C 37.44526280 21.26791167 19.78569342 H 38.26937335 20.69400843 20.20502884 C 36.36744274 20.62158697 19.18166618 H 36.35909955 19.53328024 19.13610715 C 35.30355832 21.34886978 18.64213070 C 35.33476599 22.74516747 18.72563005 H 34.50538737 23.33020663 18.32181002 C 36.40408815 23.41115290 19.32286306 H 36.41725140 24.49750088 19.38715814 C 33.23122367 19.11095127 19.68901265 C 32.76879246 20.14321998 20.52607331 H 32.88818206 21.18560820 20.23706190 C 32.16954463 19.85218170 21.75073469 C 33.08935454 17.78123528 20.13378619 C 34.12853144 20.66740582 17.95226704 H 33.24987883 21.32247813 18.05697627 C 34.35979865 20.53089402 16.42374409 H 34.59423575 21.53101940 16.01820266 C 33.08481816 20.00755328 15.75874348 C 30.72635542 20.29056623 15.55690110 H 30.86054972 19.74700077 14.61384840 H 30.71536859 18.51816602 16.80677155 O 35.41017554 19.62563131 16.15195831 O 33.08060950 18.98169967 15.09969605 O 32.02784519 20.79492007 15.99129222 H 35.02605433 18.97891859 15.52230242 Cl 31.28395978 18.16824848 23.69924130 C 32.03140111 18.52990731 22.16460160 NAME = C22H15BrO2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C22H15BrO2/c1-25-15-12-10-14(11-13-15)21(23)20-16-6-2-4-8-18(16)22(24)19-9-5-3-7-17(19)20/h2-13H,1H3 # SMILES : COc1ccc(cc1)C(=C1c2ccccc2C(=O)c2c1cccc2)Br # Smarts: Unknown # Reference code: CUMDOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.61642839 28.35349853 15.39285594 H 17.72268703 28.07320743 17.34232875 H 17.66629479 28.53581167 14.89134983 H 19.81353030 28.49572602 13.58887385 C 24.29668359 26.54239837 14.31587427 C 25.24717546 25.68890097 14.86179601 C 25.23214984 25.43599987 16.23687715 C 24.31132470 26.07252027 17.06576253 C 23.36812621 26.96617531 16.53609544 C 23.34057295 27.15687283 15.13411865 H 24.25070244 26.73847535 13.24496976 H 25.98120017 25.20087406 14.22108533 H 25.94296555 24.73234572 16.67027684 H 24.31287712 25.85563911 18.13028560 Br 24.36862164 28.25439763 19.40574184 O 22.32510344 28.34155619 13.32970052 C 22.66166214 28.38169599 18.51339504 C 22.39463452 27.72333151 17.35077365 C 22.25291460 27.94113954 14.49071921 C 21.79395889 29.37341317 19.17083335 C 20.53343070 31.45630130 19.05358107 C 21.36648004 30.50682958 18.46603337 C 21.06845083 27.89856546 16.70571682 C 19.86024566 27.88593980 17.42035471 C 19.80019443 28.33732330 14.66694833 C 21.02105918 28.08506464 15.30770103 H 20.22749760 32.32386605 18.47353201 H 21.68712744 30.64654153 17.43441158 H 18.22533707 33.02060375 19.47353474 H 19.86959040 27.70170285 18.49258575 O 19.28673229 32.13432257 21.04946469 C 21.38383118 29.22960279 20.50920159 C 20.54390212 30.15825852 21.10153123 C 20.10786296 31.27994645 20.37700565 C 18.81853440 33.29186976 20.36087990 H 21.72144087 28.36724943 21.08366561 H 20.21142168 30.04043382 22.13199660 H 19.65144736 33.94597596 20.05906417 H 18.18137988 33.82313271 21.07427857 NAME = C18H19NO2S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H19NO2S2/c1-13-9-11-14(12-10-13)23(20,21)19-15-5-2-3-7-17(15)22-18-8-4-6-16(18)19/h2-3,5,7,9-12,16,18H,4,6,8H2,1H3/t16-,18-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2CCC[C@H]2Sc2c1cccc2 # Smarts: Unknown # Reference code: CUMHAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.16798833 25.88009674 23.27359499 C 24.04477902 27.65037414 21.19735064 H 24.27890180 28.57201701 21.75180146 H 23.04959635 27.32059169 21.52201936 H 31.66206488 24.40771658 21.68441369 C 28.65887890 24.74552791 24.76621874 C 28.33106051 23.68039247 25.61737479 H 28.66977265 22.68262815 25.35099915 C 27.54737788 23.88454149 26.74988022 H 27.28947749 23.03706339 27.38383756 H 25.90902624 24.17860549 23.73444111 N 29.32042518 24.45432438 23.52771357 O 29.24847970 23.41771876 21.23061711 O 27.83591689 22.42400776 23.06823805 S 28.39107641 23.57157946 22.38752443 H 27.99154679 25.33872218 20.14748069 C 26.16819192 26.42370677 20.57980008 H 26.23484220 27.03735164 19.68033498 C 30.40942007 26.69224225 23.79100062 H 30.86844333 26.37921142 24.74283018 C 31.41376061 27.50500505 22.97757794 H 31.94729371 28.24154588 23.58932584 H 30.89412953 28.05447877 22.17917710 C 32.35358672 26.41204996 22.37684123 H 32.55163583 26.61598358 21.31750409 H 33.32589962 26.40774905 22.88420673 C 31.62373275 25.05275977 22.56775450 H 32.04074043 24.48639476 23.41231668 C 30.18685974 25.47532597 22.90451154 H 29.70438326 25.84435982 21.98451875 C 27.11023774 25.16993190 27.07571439 H 26.50080427 25.33868849 27.96311024 C 27.50150248 26.25028903 26.28918140 H 27.22585275 27.26716878 26.56922200 C 28.27313796 26.05615118 25.13834380 C 27.06659662 24.68420085 21.97984281 C 27.15959346 25.47959093 20.83536563 C 25.08776012 26.59739294 21.45529287 C 25.01077168 25.77422354 22.58901141 C 25.98550611 24.81907274 22.85776445 S 28.82425968 27.46692249 24.22266029 NAME = C18H25N3O2(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C18H25N3O2/c1-17(2,3)19-15(22)14-13(12-10-8-7-9-11-12)16(23-21-14)20-18(4,5)6/h7-11,20H,1-6H3,(H,19,22) # SMILES : O=C(c1noc(c1c1ccccc1)NC(C)(C)C)NC(C)(C)C # Smarts: Unknown # Reference code: CUPBAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.85262119 30.86789680 28.35526066 H 10.55792950 30.26521867 27.76562374 H 9.75975872 30.40611786 29.34607009 C 7.91596150 29.51702552 27.48462094 H 8.60492982 28.90614797 26.88600854 H 7.78419822 29.03174462 28.46124434 O 9.73263455 33.77760936 23.09026556 N 8.60300915 34.20560325 21.09114588 H 7.76703059 33.93678461 20.57676487 C 6.37495953 32.46004447 22.43329132 C 5.54292116 33.40558613 21.80722842 H 5.82584318 34.45943782 21.81748071 C 7.67075496 32.87100228 22.99004614 C 8.63091919 33.62190587 22.32164310 C 9.79097251 34.45486859 20.22853600 C 3.93428290 31.68793314 21.25264345 H 2.99044499 31.38673552 20.79857549 C 10.61411630 35.62272594 20.79694126 H 11.04406343 35.37586346 21.77383198 H 9.98420468 36.51399989 20.91288974 H 11.43795122 35.86637071 20.11289660 C 9.22111268 34.84800442 18.85881803 H 8.62174163 34.03237655 18.42799152 H 10.03565602 35.06840462 18.15840190 H 8.58824693 35.74225839 18.93915480 C 4.33653575 33.02261268 21.21894088 H 3.70339971 33.77447191 20.74725805 C 4.74705775 30.74088779 21.88192084 C 10.65503318 33.18712509 20.09537802 H 11.06249475 32.87761958 21.06553607 H 11.50042626 33.37173027 19.41906244 H 10.06510775 32.35545826 19.68677915 O 6.56617072 31.55167828 25.50472423 C 8.30765855 32.59278288 24.23303588 C 7.75780959 31.84930515 25.42406986 N 8.70625849 31.56753459 26.35675231 H 9.63331196 31.93646798 26.15639152 N 9.52016348 33.11403869 24.31998414 C 5.95433838 31.11972055 22.46160942 H 6.58014186 30.37476064 22.94990869 C 8.47938110 30.93691476 27.67358496 C 7.51646366 31.79509224 28.51463048 H 6.53971834 31.87583546 28.02446069 H 7.92219574 32.80619406 28.65322074 H 7.37364829 31.34218622 29.50521238 H 10.27948677 31.87211665 28.49057810 H 6.94591732 29.54873196 26.97632634 NAME = C16H24O8(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C16H24O8/c1-15(21-5)16(2,22-6)24-12-8-10(14(18)20-4)9(13(17)19-3)7-11(12)23-15/h9-10H,7-8H2,1-6H3/t9-,10-,15-,16-/m1/s1 # SMILES : COC(=O)[C@@H]1CC2=C(C[C@H]1C(=O)OC)O[C@@]([C@](O2)(C)OC)(C)OC # Smarts: Unknown # Reference code: CUPDEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.14441364 26.52363567 19.16425756 C 9.79806459 25.96633771 18.83448536 H 9.43966371 25.32462996 19.65863695 H 9.88383685 25.31776258 17.95012436 C 8.77769288 27.08871033 18.55110960 H 8.99055203 27.51727819 17.56173403 C 8.88267141 28.19071394 19.61433225 H 8.71487738 27.75333518 20.60849164 C 11.35913351 27.79946204 19.51514580 C 13.59425760 25.98693564 16.64662502 H 14.43538726 25.28242508 16.54186260 H 13.60984506 26.68295617 15.80120268 H 12.64780745 25.42654403 16.63463237 C 7.37864870 26.49766854 18.50874268 C 5.82523393 25.34367850 17.15571227 H 5.71273715 24.52240729 17.87439454 H 5.78756664 24.96671656 16.13009007 H 5.02985602 26.07955066 17.32573217 O 12.15760377 25.58730010 19.09300043 O 12.61286529 28.28788423 19.82807169 O 13.71232225 26.79317876 17.81613565 O 6.59921805 26.46387694 19.44021588 O 7.12020442 25.96389180 17.28960147 C 10.28455543 28.83491503 19.58694755 H 10.36795180 29.52988640 18.73284095 H 10.42749267 29.43934085 20.49488101 C 7.83087889 29.26549493 19.39737469 C 6.58358571 30.96859178 20.45530411 H 6.93716596 31.74499787 19.76549065 H 6.48092293 31.36933831 21.46737013 H 5.62328047 30.57999426 20.09494794 O 7.32874770 29.55488024 18.32946249 O 7.54906183 29.90258251 20.56044020 C 13.59292988 27.28274693 20.11617708 C 14.41728508 24.96631969 19.30883613 H 14.32303959 24.64051006 20.34881167 H 15.45582835 25.25576698 19.11078655 H 14.15193415 24.12531641 18.65749769 C 14.93337126 28.00398560 20.09922452 H 15.18152952 28.29872703 19.07544520 H 15.72325064 27.35345002 20.49226665 O 13.30651780 26.63813465 21.34426667 C 13.26789179 27.47583076 22.49693494 H 14.27279736 27.81441428 22.79744523 H 12.84847673 26.86011465 23.29968597 H 12.62160630 28.35191084 22.33961304 H 14.87790532 28.90876027 20.71585211 NAME = C10H11NO2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H11NO2/c1-13-9-5-3-2-4-8(9)11-7-6-10(11)12/h2-5H,6-7H2,1H3 # SMILES : COc1ccccc1N1CCC1=O # Smarts: Unknown # Reference code: UTIFAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 3.53421911 9.90255124 8.79095958 C 3.43427755 9.09727417 10.10753640 C 3.25908548 7.42975854 13.79754380 O 3.40419641 8.43550569 12.80224332 N 3.68032033 10.36228246 10.84120964 H 2.61547972 9.95950776 8.19575813 H 4.37875514 9.64915652 8.13969579 H 2.45314114 8.65715505 10.31921810 H 4.21738199 8.34650848 10.26316041 H 3.07870641 6.49753742 13.25263995 H 2.40305353 7.63498238 14.45983990 H 4.17242103 7.32495962 14.40450310 C 3.78137733 10.69665472 12.19769094 C 4.02640575 12.02829523 12.56605660 C 3.75058340 10.09892822 14.55691282 C 3.64238307 9.72117303 13.21680056 O 3.98040232 12.31276171 9.49275548 H 4.13141699 12.76826613 11.77618528 H 3.64448755 9.35287815 15.34123090 C 4.13218741 12.39179277 13.90750252 C 3.99480918 11.43017090 14.90389158 H 4.32265220 13.43262831 14.16559729 H 4.07557543 11.70326016 15.95538722 NAME = C20H21F2NO3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H21F2NO3/c1-3-23(4-2)20(25)26-18(19(21)22)17(24)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,17,24H,3-4H2,1-2H3/t17-/m1/s1 # SMILES : CCN(C(=O)OC(=C(F)F)[C@@H](c1ccc(cc1)c1ccccc1)O)CC # Smarts: Unknown # Reference code: CUQXER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 40.08494596 19.09312656 24.88355532 O 40.50353764 18.10873929 27.38251410 O 41.14919604 15.89973407 27.39775264 N 39.43256570 16.64682417 28.72820270 C 43.02625728 18.63215270 28.59906442 C 42.83951125 19.95419617 29.02010913 H 42.74525153 20.75003223 28.27841491 C 42.76424982 20.26775273 30.37342762 C 42.86933856 19.26584572 31.35418872 C 42.72855382 19.58595820 32.79129408 C 43.40895009 19.28141085 35.10911293 H 44.06864973 18.81174256 35.83894250 C 43.55593767 18.98513344 33.75506566 H 44.33947947 18.29820649 33.43421101 C 43.08817427 17.94875380 30.92320773 H 43.16271396 17.14910934 31.66102937 C 43.16896518 17.63695774 29.56752295 H 43.33670896 16.60886786 29.24991589 C 43.01148267 18.29690499 27.10856214 C 41.59534891 18.43566111 26.57838121 C 41.30826325 18.96371604 25.38380883 C 40.41765981 16.79505591 27.81346576 C 39.25166289 15.31515835 29.31416383 H 38.17708161 15.19058992 29.50995605 H 39.53823185 14.58395393 28.54952097 C 40.06353235 15.08019251 30.58873059 H 39.92216980 14.04796359 30.93670908 H 41.13297796 15.23359284 30.39807357 H 39.75874702 15.75353889 31.39956626 C 38.63061869 17.77350645 29.22587689 H 38.34115405 18.39568014 28.36984429 H 37.70792762 17.33363663 29.62901457 C 39.31858189 18.63361622 30.28701500 H 38.63303682 19.42565071 30.61932135 H 39.61034567 18.04772020 31.16655601 H 40.21816747 19.11052591 29.88418677 H 42.63519706 21.30631335 30.67900848 C 41.74794985 20.49227724 33.22996242 H 41.07787733 20.94838198 32.50043346 C 41.60038508 20.78828035 34.58400758 H 40.82740733 21.48784009 34.90287559 C 42.43056400 20.18418205 35.53009346 H 42.31617541 20.41572901 36.58885364 O 43.58551510 17.03555784 26.79442431 H 43.62716730 19.04506000 26.58568075 H 42.85613049 16.38300870 26.88397477 NAME = C15H25NO5:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C15H25NO5/c1-15(2,3)21-14(19)16-11-8-10(17)6-5-9(11)7-12(16)13(18)20-4/h9-12,17H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1 # SMILES : COC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)C[C@@H](CC2)O # Smarts: Unknown # Reference code: CURFAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.90343746 21.32164889 6.99794619 H 13.78375575 20.01983328 7.94155248 O 9.15043212 20.89758030 13.76623416 O 8.72243945 21.72476762 11.64804740 N 10.38679608 20.26391689 11.95934295 C 10.76824406 20.30480613 10.54230535 C 11.63809102 21.53456630 10.21462302 C 12.40213492 21.39369730 8.90254391 C 13.24570983 20.11205337 8.89891841 C 12.38996426 18.86338939 9.13788687 C 11.50868739 18.95932792 10.38891620 C 11.23341475 19.39190489 12.76607067 C 9.38787079 20.96987923 12.56515429 C 6.47349941 21.83361625 12.65753128 H 9.86290009 20.32440006 9.92451066 H 10.99794899 22.42579776 10.17785582 H 12.35929334 21.69723882 11.02851072 H 13.07067661 22.26681617 8.78947190 H 13.02945669 17.97000396 9.20262282 H 11.73649081 18.71286850 8.26610789 H 10.73888512 18.17315353 10.33168146 H 10.63124225 18.60619095 13.24489747 H 6.15092867 21.05430174 11.95420599 H 5.62112958 22.50304131 12.83714322 H 6.75603137 21.36183755 13.60389900 C 7.63762545 22.63360215 12.06732788 C 8.17810388 23.68363249 13.04146460 C 7.23320666 23.28212556 10.74264372 H 8.47375915 23.22953822 13.99243570 H 7.40269630 24.43701785 13.23607256 H 9.04836558 24.19410731 12.60805278 H 8.08285203 23.81566356 10.29758098 H 6.41843839 23.99926722 10.90569421 H 6.89061557 22.52286408 10.02795855 O 12.47213042 21.25856883 13.73002539 O 12.02274031 19.42888914 14.99801086 C 12.22964169 18.80294614 11.73998494 C 11.96362715 20.16518268 13.86489845 C 12.71145291 20.05744096 16.09752119 H 14.02379032 20.21247326 9.67285484 H 13.16518667 19.37982743 11.75388970 H 12.47666166 17.76018846 11.97032833 H 13.74780981 20.29171939 15.82382525 H 12.68189085 19.33111026 16.91417572 H 12.19804912 20.98291764 16.38545724 NAME = C17H19BrO3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H19BrO3/c1-16(2)17(18)11-8-13(14(21-16)9-12(11)17)20-15(19)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13-,14-,17+/m0/s1 # SMILES : O=C(c1ccccc1)O[C@H]1C[C@H]2[C@H]3C[C@@H]1OC([C@@]23Br)(C)C # Smarts: Unknown # Reference code: CUSRIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 0.63291782 19.07713041 23.85844630 H 1.77838140 16.80364551 22.00805165 H 0.42427045 18.21015060 23.22100558 H 0.18922139 18.89937806 24.84507509 H 0.15578527 19.95785583 23.41084127 C 7.15264523 15.49946980 17.03489795 C 8.35052040 15.82219726 17.67783228 H 7.16927227 14.97499101 16.07977817 H 9.30352624 15.54912274 17.22450466 O 4.68944633 17.52970555 20.59984403 C 4.57487985 16.87185796 19.41296049 C 5.90709521 16.52389704 18.84167345 C 5.93546175 15.84800624 17.61389972 C 8.32748317 16.49475062 18.90189551 C 7.11125084 16.84602029 19.48423337 H 2.73376387 18.19940553 20.44345389 H 4.98928701 15.60681686 17.13137682 H 9.26154417 16.74654781 19.40379516 H 7.08825043 17.37049792 20.43718381 Br 2.40854476 17.57460962 26.30316576 C 3.25714887 16.90833355 23.58114763 C 2.88520806 18.07368393 24.46613630 C 2.13918748 19.32281479 23.96894148 O 2.55472997 19.67477246 22.61256082 C 3.78295269 19.19039102 22.05955004 C 4.85738648 18.89427069 23.10163494 C 4.32284169 17.87749400 24.08379683 C 2.87173012 16.81757206 22.11331909 C 3.44548069 17.93869398 21.23456620 C 2.42599612 20.54059342 24.86053792 H 3.23743120 15.95206803 24.10210942 H 4.12774354 19.98065221 21.37679013 H 5.74835816 18.50688153 22.58798374 H 5.15480855 19.82072458 23.61388303 H 5.01056858 17.51424676 24.84643131 H 3.22026279 15.85646696 21.71365660 H 1.99346191 20.41789188 25.86039351 H 1.98546473 21.42901212 24.39169508 H 3.50410105 20.70743408 24.97357706 NAME = C17H22O9:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H22O9/c1-15(2)16(3)4-5-17(15,26-12(16)20)13(21)22-11-9-6(18)8-7(19)10(11)25-14(23-8)24-9/h6-11,14,18-19H,4-5H2,1-3H3/t6-,7-,8-,9+,10-,11-,14+,16+,17-/m1/s1 # SMILES : O[C@H]1[C@@H]2O[C@@H]3O[C@H]1[C@H]([C@H]([C@@H]2OC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C)O3)O # Smarts: Unknown # Reference code: CUTWAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 8.68771785 19.98235758 19.36301726 O 7.55286785 19.92388480 16.90358560 O 6.13563884 19.18979612 15.29433153 C 6.55739609 20.09699173 15.96486807 O 10.05336113 25.98660545 20.78550701 O 6.90066358 23.18227674 21.25460122 O 8.93920664 22.24225321 19.27774443 C 10.44694559 23.58096892 20.54804139 C 9.43328149 24.71045543 20.80426667 C 9.01819183 21.98397297 21.79638064 C 9.76146994 22.21297729 20.46480715 C 8.51868940 21.03792676 18.79976340 C 7.81478736 21.23842410 17.47179318 C 6.20250463 21.58262899 15.96053764 C 7.46716044 22.24221185 15.32180735 C 8.57813390 22.01855243 16.37976761 C 6.39100923 21.89947200 17.48628117 C 6.36066683 23.38912979 17.83439758 C 5.40482070 21.15056114 18.39105611 C 4.88519426 21.90917336 15.29117834 H 11.04244958 23.78843665 19.65073046 H 8.67594838 24.72023703 20.00968484 H 10.72128632 25.98577099 21.49300138 H 8.57206260 20.98349980 21.83392635 H 10.51023885 21.41633707 20.35888261 H 7.70178091 21.78401589 14.35329270 H 7.27835044 23.30822656 15.14118687 H 8.98999579 22.95535410 16.76987478 H 9.41013107 21.40876839 16.00909945 H 6.58149712 23.53883539 18.89760478 H 7.06894455 23.99137196 17.25515617 H 5.35429406 23.78738374 17.64486970 H 5.68532767 21.27725501 19.44512353 H 5.36474754 20.07439745 18.18609634 H 4.39316474 21.55918804 18.26917033 H 4.69455375 22.99060868 15.30279328 H 4.89733039 21.57560132 14.24552050 O 9.79905950 24.31654121 23.17185838 O 10.04352168 22.01270344 22.82184115 C 8.76597945 24.41732105 22.15821746 C 8.00382489 23.08619744 22.15582031 C 10.69271159 23.26755690 22.85790427 H 8.11962538 25.24985526 22.46042509 H 7.65760563 22.89739754 23.18493425 H 6.23799756 22.52630669 21.51728284 O 11.38193506 23.53171953 21.65060181 H 11.43799982 23.22091969 23.65680384 NAME = C12H25N2OP:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C12H25N2OP/c1-5-10(2)16(15)13(3)11-8-6-7-9-12(11)14(16)4/h10-12H,5-9H2,1-4H3/t10-,11-,12-/m1/s1 # SMILES : CC[C@H]([P@]1(=O)N(C)[C@H]2[C@H](N1C)CCCC2)C # Smarts: Unknown # Reference code: CUXDII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.28899164 35.58075766 38.49394146 C 29.35364648 35.10782755 39.62159385 C 28.19762868 36.08526256 39.89278315 H 31.24550401 36.95755009 39.81954541 H 29.76919995 35.57827729 37.52264408 H 31.14286601 34.89311737 38.40694098 H 28.95230153 34.11272624 39.38188286 H 29.94678782 34.98561816 40.54329124 H 27.50105393 36.06589168 39.03824819 H 27.62101224 35.74716539 40.76576830 H 32.65688269 36.08308427 36.88959451 P 31.50218201 39.33609136 37.94594479 O 31.43972571 40.07061426 36.65274983 N 30.11058168 39.28567411 38.92817975 N 31.63255100 37.65242385 37.85298881 C 28.67490581 37.53319928 40.10541483 C 29.54931798 37.93118657 38.91966500 C 29.15423158 40.38239923 38.80868286 C 32.71130428 41.53519859 39.14870854 H 28.94344416 37.79451238 37.99610912 H 27.80779652 38.20294762 40.19757999 H 29.25508458 37.62485255 41.03780508 H 28.41264818 40.19978650 38.01012172 H 29.67995475 41.31140603 38.56192650 H 28.62003782 40.53262176 39.75735941 H 32.12683254 39.36289428 40.92740324 H 32.41881712 41.95842503 38.17744278 H 31.87849576 41.73132932 39.84423291 C 32.86653621 37.01421095 37.43462361 H 33.53987004 36.77343088 38.27955421 C 32.87316280 40.00843205 38.98537950 C 33.03728279 39.27271249 40.31908608 C 33.97216051 42.24471400 39.64963436 H 33.76987471 39.83531916 38.36254792 H 33.40002541 37.67961498 36.74439728 H 33.87485318 39.68777021 40.89629627 H 33.24398100 38.20366554 40.18075971 H 33.80890656 43.32905922 39.71315583 H 34.81663605 42.07687126 38.96562520 H 34.27813772 41.90295383 40.64789294 NAME = C28H12S5:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C28H12S5/c1-3-17-23(13-9-11-29-15(1)13)25-19(31-17)5-7-21-27(25)28-22(33-21)8-6-20-26(28)24-14-10-12-30-16(14)2-4-18(24)32-20/h1-12H # SMILES : c1cc2c(s1)ccc1c2c2c(s1)ccc1c2c2c(s1)ccc1c2c2c(s1)ccc1c2ccs1 # Smarts: Unknown # Reference code: DABHET01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.75587116 20.14532216 27.52500219 H 21.27784100 14.34444279 27.07370651 S 20.81788882 19.84164872 31.28501206 C 20.45564344 18.21725725 30.82498832 H 19.55880105 18.01287119 30.24936491 C 21.38499566 17.31832123 31.26425062 H 21.29938429 16.25117296 31.08854390 C 22.45334184 17.93453324 31.99082475 C 22.24785942 19.33117474 32.13101402 C 23.06552258 20.14371531 32.93206267 H 22.88181362 21.21429571 33.01025868 C 23.35736061 19.55016279 28.21020244 C 23.12894405 18.17108232 28.34654794 C 23.83218391 17.36338708 29.27024591 C 23.29068028 16.02574264 29.32471904 C 22.40179956 15.78221484 28.24724394 C 21.93318399 14.49955406 27.92957839 C 22.36118669 13.41801372 28.69070027 H 22.07976192 12.40323838 28.41354137 C 23.11789560 13.66137123 29.84552650 C 23.46482413 14.97083066 30.26653785 S 26.61088572 19.84164872 30.60327550 S 25.43340686 17.24860737 34.49349320 S 23.71438727 12.44192113 30.94414378 C 26.97313110 18.21725725 31.06329924 H 27.86997348 18.01287119 31.63892265 C 26.04377888 17.31832123 30.62403693 H 26.12939025 16.25117296 30.79974365 C 24.97543270 17.93453324 29.89746281 C 25.18091512 19.33117474 29.75727354 C 24.36325196 20.14371531 28.95622489 H 24.54696092 21.21429571 28.87802888 C 24.07141393 19.55016279 33.67808512 H 24.67290338 20.14532216 34.36328537 C 24.29983049 18.17108232 33.54173961 C 23.59659063 17.36338708 32.61804164 C 24.13809426 16.02574264 32.56356852 C 25.02697498 15.78221484 33.64104361 C 25.49559055 14.49955406 33.95870917 H 26.15093354 14.34444278 34.81458104 C 25.06758784 13.41801372 33.19758728 H 25.34901261 12.40323837 33.47474619 C 24.31087894 13.66137123 32.04276106 C 23.96395041 14.97083066 31.62174970 NAME = C4H6N8S2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C4H6N8S2/c1-11-3(5-7-9-11)13-14-4-6-8-10-12(4)2/h1-2H3 # SMILES : Cn1nnnc1SSc1nnnn1C # Smarts: Unknown # Reference code: UVALIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 30.01317815 34.18379055 35.27281359 N 27.51266370 34.44718964 32.21252264 N 29.58246849 33.98520892 31.68270988 C 28.81515792 34.62783455 32.56198147 N 27.28904452 33.96070014 35.83663926 N 28.73381684 33.40757651 30.80821018 N 27.48740752 33.68585491 31.10573181 C 26.28658359 34.94477372 32.81962201 H 26.32711755 34.76478381 33.90105276 H 26.17343214 36.01600351 32.61428893 H 25.45829383 34.39420744 32.36629442 N 28.60415773 33.20626532 37.40252225 N 26.55955769 33.47059253 36.87460127 N 27.32111596 33.00719416 37.81232581 C 29.73359889 32.80344316 38.21988865 H 30.42935957 33.64324340 38.33743434 H 29.33952342 32.51016317 39.19664111 H 30.25717015 31.95322479 37.76519774 C 28.56119406 33.79282010 36.18106814 NAME = C20H18OS:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H18OS/c21-20-18(12-4-2-1-3-5-12)17(15-8-9-22-11-15)16-13-6-7-14(10-13)19(16)20/h1-5,8-9,11,13-14,16,19H,6-7,10H2/t13-,14+,16-,19-/m1/s1 # SMILES : O=C1C(=C([C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)c1ccsc1)c1ccccc1 # Smarts: Unknown # Reference code: DADBER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 10.15674092 18.93628168 16.78174089 H 5.88069014 18.82327510 18.84775919 C 8.91414592 20.06738699 16.40294698 H 8.74253850 20.36103343 15.37280796 H 2.62359988 21.31366426 17.53196081 C 8.76660277 19.89712026 18.73127443 C 8.25757790 20.48860364 17.52592291 C 8.30169688 20.17438952 20.08489687 C 7.07032647 20.63438159 20.46954937 C 5.86041793 20.82506565 19.65593213 C 5.15972445 22.04179904 19.68955163 C 4.00818975 22.21665066 18.92267332 C 3.52690742 21.17627998 18.12627293 C 4.20264361 19.95375152 18.10418822 C 5.35712393 19.77921430 18.86320873 C 7.07913978 20.91825960 21.92892389 H 7.44387067 21.20796744 17.50417601 H 5.52361789 22.85141742 20.31986995 H 3.48014132 23.16978803 18.95340024 O 6.17580502 21.42409604 22.57932192 C 9.82026500 19.03590450 18.45326491 H 10.40194269 18.44663890 19.15414488 H 9.57260027 18.96366418 21.34180070 C 9.24411872 20.01228843 21.26142004 C 10.47381635 20.96649596 21.26534398 C 11.36297581 20.56013980 22.46153862 C 10.54230804 21.04521429 23.69877122 C 9.27618034 21.65471585 23.06060283 C 8.43144977 20.48695831 22.49165120 C 9.85182619 22.28150463 21.77459892 H 11.00158731 21.01473115 20.30595935 H 8.69990235 22.31479352 23.71870979 H 8.26155371 19.70977653 23.25028456 H 11.55808982 19.47884345 22.47969218 H 10.30161188 20.23152411 24.39574183 H 9.08906862 22.69788377 21.10352997 H 12.33732995 21.06400144 22.40768148 H 11.09433805 21.80701312 24.26613451 H 10.60200210 23.05835900 21.97511842 NAME = C21H22Br4N2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H22Br4N2/c1-20(2,3)11-7-13(22)17(14(23)8-11)19(27-26)18-15(24)9-12(10-16(18)25)21(4,5)6/h7-10H,1-6H3 # SMILES : [N][N][C](c1c(Br)cc(cc1Br)C(C)(C)C)c1c(Br)cc(cc1Br)C(C)(C)C # Smarts: Unknown # Reference code: DADSAD02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 168, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.93062855 37.88147449 28.54358109 H 15.59682392 36.86497044 28.74083294 C 15.30390060 38.91933900 29.21829066 Br 13.97202445 38.41328720 30.48839593 C 16.64395789 36.20055324 26.09278319 H 16.20053848 36.86372352 25.33785989 H 17.12127690 35.35885973 25.57138457 H 15.82703529 35.79469756 26.70336074 N 13.67019045 41.41333658 29.69210082 N 12.53020453 41.43520427 29.64971347 C 14.98341057 41.38921467 29.74137129 Br 14.13937404 44.39816275 28.92476630 C 16.70840739 40.49308116 28.12666070 C 17.37142850 39.45734387 27.47367378 H 18.17965551 39.71507944 26.79538272 C 16.99044640 38.12679728 27.66052564 C 17.68368940 36.95781784 26.94867128 C 18.28115547 36.00487005 28.00817858 H 17.50937710 35.58997131 28.66930119 H 18.78899315 35.16235883 27.51789609 H 19.01450156 36.52843549 28.63616440 C 18.81957317 37.43132787 26.02723484 H 18.45493161 38.09472814 25.23087574 H 19.60779281 37.95842802 26.58232473 H 19.28432489 36.56209251 25.54298671 Br 17.09193075 40.43995162 31.95724985 Br 17.28282852 42.25833471 27.68845223 C 15.63810878 42.47680716 30.49228393 C 15.35097954 43.84424855 30.29101055 C 15.96068137 44.86568753 31.01487192 H 15.67607417 45.89039457 30.79431051 C 16.93798807 44.58416977 31.97133612 C 17.25771451 43.23615784 32.18385295 C 16.61507150 42.22538502 31.48365137 H 17.35781298 47.31676408 31.33405095 C 19.17221077 45.59479883 32.49581659 H 19.38389683 45.73643563 31.42745080 H 18.00363379 42.95302906 32.92354314 C 17.65443079 45.67914363 32.77226431 C 17.16914678 47.08748842 32.39192802 H 16.09637179 47.22085730 32.58853137 H 17.70765260 47.83423264 32.99062127 H 19.59052836 44.62480442 32.79415960 H 19.70472549 46.37531577 33.05735947 C 17.38532620 45.46083892 34.27810608 H 16.30964724 45.50892418 34.49464328 H 17.75348655 44.48634330 34.62409181 H 17.88902340 46.23766832 34.87049039 NAME = C23H18N2O:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C23H18N2O/c1-26-20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)24-23(25-22)19-10-6-3-7-11-19/h2-16H,1H3 # SMILES : COc1ccc(cc1)c1cc(nc(n1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DALGED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.81236904 26.41066024 40.12651897 H 41.64110358 25.60298044 40.83848689 C 41.00664417 26.52828609 38.99124190 H 40.20386654 25.81180964 38.81577037 C 41.22384572 27.56016509 38.08133241 H 40.60084932 27.66611925 37.19526190 N 41.67692880 29.65003815 36.25611302 C 41.89430110 30.63218942 35.36195187 C 41.00243931 30.67857978 34.18647605 C 40.23381852 29.55621501 33.84829253 H 40.31555430 28.66831464 34.47277822 C 39.38667217 29.55651056 32.74356312 H 38.81494082 28.66088437 32.51031251 C 39.28517402 30.70731799 31.94850824 C 40.03999027 31.84436066 32.27841257 C 40.88396870 31.82430570 33.37693241 C 37.69043391 29.70445758 30.47725392 H 38.31252349 28.82970524 30.23113532 H 37.13743166 30.01738453 29.58644922 H 36.97812935 29.43541063 31.27281105 H 39.93918686 32.73549454 31.66035710 H 41.44096984 32.72845421 33.62090118 H 43.16942890 32.30070380 34.80355270 N 43.49544178 30.43710385 37.59106869 C 42.94074873 31.54583137 35.55137468 C 43.05641650 28.36749263 39.43799633 H 43.84789638 29.09699124 39.59915531 C 42.83689989 27.33467476 40.34634622 H 43.46681083 27.24989306 41.23209328 C 42.25315990 28.49049813 38.29347911 C 42.48989843 29.58838464 37.32192854 C 43.72074976 31.42385243 36.70589972 C 45.87771247 31.92614363 37.85299481 H 45.82396041 30.92555787 38.27850367 C 44.84200022 32.34613241 37.00315527 C 46.94725958 32.77063524 38.13828792 H 47.74880996 32.42673356 38.79218433 C 46.99586568 34.05415290 37.58892557 C 45.96523675 34.48701704 36.75228565 H 45.98818820 35.49239874 36.33193828 C 44.89844084 33.63953183 36.45986685 H 44.08941251 34.00042054 35.82497697 H 47.83125422 34.71660347 37.81555093 NAME = C19H22O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H22O4/c1-3-7-18-16(5-1)15-17-6-2-4-8-19(17)23-14-12-21-10-9-20-11-13-22-18/h1-8H,9-15H2 # SMILES : C1COCCOc2ccccc2Cc2c(OCCO1)cccc2 # Smarts: Unknown # Reference code: YUKXIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.74562475 13.12391301 12.54555066 O 16.52684758 12.29261230 12.80358469 C 14.52948169 12.49855287 11.53256837 C 15.47548501 11.53881056 12.21925811 C 17.19940591 11.62492838 13.86103342 C 18.17076821 12.58431889 14.52754105 C 17.30022883 14.81914829 14.53907875 C 12.57192335 14.34928822 14.75368535 C 12.52334995 14.96472219 13.36405763 C 11.88316497 16.18242592 13.12994157 C 11.80426598 16.74212280 11.85275845 C 12.37800692 16.07027486 10.77715057 C 13.03257205 14.85307851 10.97754539 C 13.11367632 14.30581373 12.26431477 H 15.11726982 13.24682360 10.97643584 H 13.88095864 11.95803647 10.82051725 H 15.87396040 10.81352257 11.48339172 H 14.92470043 10.97322159 12.99255385 H 16.46750840 11.26765006 14.60927460 H 17.76145207 10.74577468 13.48313541 H 18.85760666 13.00954027 13.77341831 H 18.26421564 15.32221685 14.32950466 H 16.79326072 14.61479336 13.58316821 H 13.35192405 13.57921426 14.76700933 H 11.44614370 16.71079727 13.97807120 H 12.32151763 16.48649843 9.77119262 H 13.46879627 14.33538890 10.12584109 O 17.52924414 13.61369915 15.26977682 O 15.08560710 15.29860022 15.25023299 C 16.43868052 15.73122799 15.38142434 C 14.13160560 15.84411463 16.05847162 C 11.79968802 15.83869033 16.66222965 C 12.82343991 15.35214027 15.85028851 H 18.77626213 12.01096239 15.24644247 H 16.53628119 16.77406579 15.03195296 H 16.76666633 15.67650134 16.43278081 H 10.78953276 15.45288799 16.51223481 H 11.61641709 13.83723303 14.95046288 C 14.37977741 16.81468338 17.03542894 C 13.32810945 17.28926888 17.82519819 C 12.03685882 16.80126319 17.64891841 H 15.38340202 17.20522926 17.18948070 H 13.53183037 18.04487594 18.58410932 H 11.21826933 17.16505689 18.26872999 NAME = C20H25NO2(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H25NO2/c1-23-17-8-2-14(3-9-17)12-19-20-16-6-4-15(5-7-16)18(20)10-11-21(19)13-22/h2-3,8-9,13,15-16,19H,4-7,10-12H2,1H3/t15-,16+,19-/m0/s1 # SMILES : O=CN1CCC2=C([C@@H]1Cc1ccc(cc1)OC)[C@@H]1CC[C@H]2CC1 # Smarts: Unknown # Reference code: DAPHEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.48500053 15.43090949 16.21218207 C 11.08836387 15.52469997 15.59079100 C 12.82121206 15.05285696 18.61243996 O 13.19743360 13.89394112 18.48305083 H 12.86715934 14.40401950 16.22677931 H 10.47248305 14.66611315 15.91075808 H 11.16816685 15.44829961 14.49402278 H 12.73050874 15.54947397 19.60387304 C 12.03925762 17.26488516 17.84048578 N 12.46356476 15.89011604 17.59452813 C 10.41809532 16.80819428 15.97770826 C 9.17951916 17.32761512 15.29217592 C 9.49584622 18.73816835 14.73185944 C 9.99399476 19.64664474 15.88583374 C 10.01516577 18.82994301 17.20224586 C 10.84970714 17.59331536 16.98235661 C 8.06032644 17.47082474 16.35531017 C 8.56514442 18.37388769 17.50958535 C 13.20312048 18.28635997 17.63805519 C 14.33098432 18.08567188 18.61143628 C 15.39279951 17.22375246 18.32456885 C 16.40223110 16.96271146 19.25412183 C 14.30977135 18.69354867 19.87735665 H 11.74187529 17.31817004 18.90239058 H 13.19052115 16.05049502 15.63324492 H 8.85591872 16.65788737 14.48289237 H 8.59152185 19.15579347 14.26519049 H 10.25449369 18.65779353 13.94185057 H 9.33727757 20.52042516 16.00929372 H 11.00107313 20.03038921 15.67482904 H 10.40058023 19.44464821 18.02846215 H 7.78076940 16.47705646 16.72948730 H 7.92301042 19.25926491 17.62735306 H 8.54517111 17.83498373 18.46619806 H 12.78513585 19.29819505 17.74279451 H 13.55842133 18.20221663 16.60072526 H 15.43441474 16.72798564 17.35356754 H 17.20514443 16.27857648 18.98920398 C 16.35844094 17.57693581 20.51114026 C 15.30370634 18.45030869 20.81582236 H 15.28565008 18.92657126 21.79545132 H 13.49487612 19.37409313 20.13293150 O 17.28496140 17.39697492 21.50020279 C 18.36018792 16.49921462 21.24419789 H 18.96587365 16.49304049 22.15577156 H 18.97985047 16.83949815 20.39895179 H 17.99627653 15.47931670 21.04196731 NAME = C18H22S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H22S2/c1-17(2,3)12-9-7-11-8-10-13(18(4,5)6)16-14(11)15(12)19-20-16/h7-10H,1-6H3 # SMILES : CC(c1ccc2c3c1SSc3c(cc2)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: DAQNUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.04069865 27.20317426 22.17346290 C 21.36053356 26.22209804 21.20052061 H 22.08582212 25.57990509 20.68241944 H 20.82436659 26.79635945 20.43304705 H 20.62443581 25.58030425 21.70367056 H 20.37124010 28.59898924 21.99941356 C 23.00597931 28.07130435 21.33511689 H 23.52893391 28.82914783 21.93302147 H 22.45172590 28.59899351 20.54607844 H 23.77027287 27.44364844 20.85754813 S 23.63757918 28.88667791 24.46150919 C 23.52833421 27.13060859 24.30317779 C 22.84817430 25.05627820 23.32933295 H 22.31193446 24.50411726 22.56157764 C 22.81804343 26.47314479 23.28626804 C 23.52055678 24.33586645 24.29182416 C 20.92184977 28.07185443 22.79136628 H 21.30366228 28.83027801 23.48730756 H 20.21075429 27.44471700 23.34564525 H 24.96641450 23.24594214 26.36153405 S 24.83442082 28.88667791 26.17024081 C 24.94366579 27.13060859 26.32857221 C 24.23600000 24.99539256 25.31587500 C 24.23600000 26.42117439 25.31587500 C 25.62382570 25.05627820 27.30241705 H 26.16006554 24.50411726 28.07017236 C 25.65395657 26.47314479 27.34548196 C 26.43130135 27.20317426 28.45828710 C 24.95144322 24.33586645 26.33992584 C 27.11146644 26.22209804 29.43122939 H 26.38617788 25.57990509 29.94933056 H 27.64763341 26.79635945 30.19870295 H 27.84756419 25.58030425 28.92807944 C 27.55015023 28.07185443 27.84038372 H 27.16833772 28.83027801 27.14444244 H 28.26124571 27.44471700 27.28610475 H 28.10075990 28.59898924 28.63233644 C 25.46602069 28.07130435 29.29663311 H 24.94306609 28.82914783 28.69872853 H 26.02027410 28.59899351 30.08567156 H 24.70172713 27.44364844 29.77420187 NAME = C18H19NO4(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H19NO4/c1-22-17-10-14-5-3-12-7-13(9-16(8-12)19(20)21)4-6-15(11-17)18(14)23-2/h7-11H,3-6H2,1-2H3 # SMILES : COc1cc2CCc3cc(CCc(c1)c2OC)cc(c3)N(=O)=O # Smarts: Unknown # Reference code: DAVHAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.93585389 47.64459687 31.43344849 H 32.69800744 47.57294799 29.80944096 H 33.03049177 48.95904625 30.90165398 C 34.33009081 44.16708346 33.19190716 C 33.17249972 45.22972153 33.31433026 C 34.27810813 47.40042351 32.65593450 C 37.41273861 47.72003217 31.75845064 C 36.88450967 46.34566198 31.43737205 C 36.79645061 45.88292534 30.12393121 C 36.03560910 44.74594490 29.85704821 C 35.26451186 44.12009305 30.83523082 C 35.34388122 44.57264159 32.15278606 C 36.24666407 45.60718441 32.44717493 O 33.96991272 47.13196585 31.33102640 O 36.62675453 44.83946794 27.61100807 O 35.25326609 43.26358917 28.24663783 N 35.96760752 44.24600999 28.47074145 H 37.28107735 46.40255958 29.29972744 H 34.59561725 43.31166525 30.54674198 H 36.37377541 45.91505979 33.48558277 H 33.88155423 43.19584554 32.94117215 H 32.62994630 45.26267276 32.36189466 H 37.96356656 47.70859999 32.71056493 C 33.73575892 46.58272637 33.67163076 C 33.99986803 46.91349859 34.99917898 H 33.59890850 46.30782765 35.81256040 H 34.80731304 44.06861385 34.17797084 H 32.47499782 44.88485420 34.08991229 C 35.26957584 48.35045362 32.95408621 C 36.24322118 48.77043329 31.88198804 H 36.68672486 49.74709183 32.12095048 H 35.74799648 48.85346939 30.90717242 H 38.10522252 48.06484201 30.97809370 C 34.83605831 47.99237718 35.31892771 C 35.51954696 48.66294115 34.29813907 C 35.86289177 49.30548168 37.03060108 O 34.97242289 48.26135375 36.65275106 H 36.28715339 49.40005746 34.52909251 H 35.79541917 49.37484542 38.12069604 H 35.56866131 50.26909288 36.58494543 H 36.90256169 49.07521500 36.74640694 NAME = C19H16F3N3O:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H16F3N3O/c1-12(13-6-8-14(26-2)9-7-13)24-25-17-10-11-23-18-15(17)4-3-5-16(18)19(20,21)22/h3-11H,1-2H3,(H,23,25)/b24-12+ # SMILES : COc1ccc(cc1)/C(=N/Nc1ccnc2c1cccc2C(F)(F)F)/C # Smarts: Unknown # Reference code: DAVLAP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.96396541 53.33419305 54.67958611 C 53.90946674 52.60989445 53.91629707 H 53.78316911 52.48305814 52.83962172 N 51.55358867 53.86268751 52.76881714 H 52.23139331 53.38140166 52.18267780 C 50.28825451 54.31602153 50.93044525 C 51.27804423 53.60555517 50.04285052 H 51.47317379 52.58607051 50.41472887 H 52.24383427 54.13492094 50.00045875 H 50.91112804 53.49922564 49.01922853 N 52.30455617 54.14330321 56.91024379 C 54.32016349 52.86729143 56.67716676 C 54.56647939 52.98944948 58.16693647 F 53.57651953 52.43011437 58.90556758 C 53.16088885 53.47136496 56.09650401 H 50.04531026 55.11741178 54.57702629 N 50.45570509 54.42050811 52.21754978 C 49.06729006 54.91976104 50.37347182 C 47.97268446 55.21311582 51.20559462 H 48.03937284 54.96056001 52.26241293 C 46.81477345 55.80420710 50.71310095 H 45.98959972 56.00223748 51.39387581 C 46.72023408 56.12401810 49.34944809 C 47.79991806 55.83899172 48.50225578 H 47.71955194 56.09693998 47.44712382 C 48.94735187 55.24494201 49.00773962 H 49.77281625 55.05759690 48.32187586 O 45.63518860 56.70026481 48.75839932 C 44.51579860 57.01924437 49.58163447 H 44.78619662 57.74017099 50.36905162 H 44.08367713 56.11747282 50.04320680 H 43.77699101 57.47282463 48.91401235 C 51.24206576 54.69132941 56.34002547 H 50.56584630 55.22828789 57.01153787 C 50.93436624 54.63527235 54.97363522 F 54.70567334 54.27726891 58.56749790 C 55.01576642 52.04002419 54.50938133 H 55.73476144 51.48507872 53.90846153 C 55.22083129 52.17133890 55.89572408 H 56.09563331 51.71972296 56.35793539 F 55.72067368 52.35040126 58.53033130 NAME = C15H23N3O7:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C15H23N3O7/c1-12(2,3)9-8-15(18(24)25,13(4,5)6)11(19)14(7,17(22)23)10(9)16(20)21/h8,10H,1-7H3/t10-,14-,15+/m1/s1 # SMILES : O=N(=O)[C@@H]1C(=C[C@@](C(=O)[C@]1(C)N(=O)=O)(N(=O)=O)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: DAWNUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.61571192 45.33490095 35.39716732 O 27.95685140 44.58918782 38.93619259 O 27.46926202 43.47440664 37.12337067 C 29.62810279 45.20585303 36.03515305 C 30.97707174 45.84324116 35.60665270 C 32.08338483 45.58988079 36.58232389 C 31.95640767 45.15191558 37.84620419 C 30.56285549 44.92068057 38.39155063 C 29.68156747 44.29685327 37.31314062 C 31.41743890 45.44379452 34.11756982 C 33.15703757 44.82513783 38.73992246 C 30.15969863 42.87600621 36.97137381 C 31.91588626 43.98520679 34.13501531 C 30.28737987 45.54473067 33.07646838 C 32.57103015 46.35941618 33.65250682 C 34.48725214 45.13816991 38.03523890 C 33.13525643 43.31471790 39.07563650 N 30.75946014 47.43282396 35.58990979 N 29.97406525 46.28512090 38.86279493 O 31.62557202 48.08348003 36.16470136 O 29.80813902 47.88248149 34.98017901 O 29.47225228 46.99354246 37.99421208 H 31.19301259 42.88689559 36.61902285 H 30.10423338 42.24048729 37.86483088 H 29.51232579 42.45029125 36.19865660 H 31.10166103 43.28236113 34.34986900 H 32.30736113 43.73159747 33.14113821 H 32.72316849 43.82001276 34.86122874 H 29.48963707 44.81646637 33.25166145 H 29.83279115 46.53989891 33.04681351 H 30.72255739 45.33780384 32.08869394 H 33.43360416 46.35924082 34.33031082 H 32.92501751 46.00202632 32.67705819 H 32.24473359 47.39832966 33.52011744 H 34.57276786 46.20267997 37.77883251 H 35.31904367 44.89301939 38.70820025 H 34.62306460 44.54610562 37.11925346 H 33.21116112 42.70310976 38.16637472 H 33.09587742 46.71814759 39.84626833 H 30.55831595 44.31510052 39.30182521 H 33.08308637 45.77634962 36.20317352 C 33.10196844 45.63973891 40.05083601 O 30.08613394 46.56442335 40.04354404 H 33.98847252 43.06710408 39.72143834 H 32.22676369 43.01433851 39.61469917 H 32.21554322 45.41139371 40.65381165 H 33.98791835 45.41156859 40.65892658 NAME = C18H26ClNO2S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H26ClNO2S/c19-15-11-7-5-3-1-2-4-6-8-13-17(15)23-18-14-10-9-12-16(18)20(21)22/h9-10,12,14-15,17H,1-8,11,13H2/t15-,17+/m0/s1 # SMILES : Cl[C@H]1CCCCCCCCCC[C@H]1Sc1ccccc1N(=O)=O # Smarts: Unknown # Reference code: YUXMEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.92258081 27.66596724 21.97543770 N 23.61699445 26.83023908 21.38963955 C 25.06510467 26.85735240 21.57679715 C 25.57698925 27.91573732 22.33316566 H 24.86726794 28.63692670 22.73184771 Cl 25.87616291 21.35245634 21.30638280 S 25.22557752 24.53101812 20.06847580 C 27.13028131 22.60666382 20.89635548 C 26.67406392 23.45427204 19.69512074 C 26.27184792 22.65268695 18.44159913 C 26.53205132 23.39019346 17.11882880 C 28.01163800 23.64002472 16.78860654 C 28.82231424 22.37296972 16.48804160 C 30.34189474 22.59446152 16.40718672 C 31.00664706 22.93846905 17.74986677 C 31.02679685 21.77765214 18.76136162 C 30.99530168 22.21631431 20.23382507 C 29.67780822 22.87821142 20.67214530 C 28.48166375 21.91488394 20.69175177 C 25.89651484 25.85597847 21.00998031 C 26.93988921 28.02657988 22.55226314 C 27.78740501 27.05857870 22.00325053 C 27.27970105 26.00384377 21.25752019 H 27.16905620 23.23589553 21.79494540 H 27.51725067 24.10380239 19.42394187 H 25.20773754 22.38202338 18.50873466 H 26.80863511 21.69333986 18.45230472 H 26.07448233 22.80581967 16.30488838 H 25.99687630 24.35241559 17.13582627 H 28.07183754 24.31651821 15.92149491 H 28.48198757 24.19666016 17.61578041 H 28.46848920 21.94387911 15.53730336 H 28.60986822 21.60480626 17.24841473 H 30.54905796 23.40061791 15.68460029 H 30.81548315 21.68954250 15.99297006 H 32.03793547 23.27770601 17.56964266 H 30.49192029 23.80794942 18.18751589 H 31.92341143 21.16367304 18.58864276 H 30.17793963 21.10326760 18.57105618 H 31.18986717 21.34373923 20.87794722 H 31.82223554 22.92050871 20.42013121 H 29.80620216 23.31312162 21.67570643 H 29.47303697 23.72780690 20.00173861 H 28.61855789 21.18693393 21.50378861 H 28.44378025 21.32823496 19.76298126 H 27.33873263 28.85262976 23.13806768 H 28.86488530 27.12307207 22.15621013 H 27.98256409 25.28149368 20.85595470 NAME = C15H22N4O:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H22N4O/c1-14(2)9-6-7-15(14,3)12(20)11(9)13-18-17-10-5-4-8-16-19(10)13/h9,11,16H,4-8H2,1-3H3/t9-,11+,15+/m1/s1 # SMILES : O=C1[C@@H](c2nnc3n2NCCC3)[C@@H]2C([C@@]1(C)CC2)(C)C # Smarts: Unknown # Reference code: DAZNUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.49726214 21.09037386 19.18694939 C 12.13026209 23.10365307 21.04084163 H 14.29178811 22.37017442 23.01856091 H 11.91942222 22.02916455 21.02784939 H 11.30255836 23.60907208 20.52260239 H 12.10906328 23.43337184 22.08849441 N 16.36288871 21.57889366 15.66773105 N 15.38435414 21.75123181 16.62681793 C 14.33431047 21.20107088 20.40073155 H 15.24031660 20.59930998 20.25062009 H 15.98908918 22.12705332 22.55272832 N 16.93538078 23.26830514 16.94877196 N 17.62531680 24.38101882 17.47630690 C 15.73072847 22.77808188 17.38609377 C 17.29566323 22.48881436 15.88074046 C 18.55680699 22.74338261 15.12557648 C 19.48672871 23.64781315 15.95018851 C 18.68847649 24.80931866 16.55723491 H 12.86049742 23.36557812 18.21059895 H 17.99853019 24.07945568 18.38369858 H 13.97077320 20.91191754 18.22878179 H 18.31549638 23.22767863 14.16532963 H 19.03316728 21.78564114 14.87926928 H 20.29494659 24.03975135 15.31776672 H 19.96087787 23.07008901 16.75899949 H 18.22521745 25.40495806 15.75383339 H 19.33258000 25.48542241 17.13344973 O 16.96608518 23.13972699 20.11421987 C 14.68941483 22.64375829 20.90674825 C 15.76650260 23.06501520 19.91699365 C 15.04763933 23.36165399 18.57375958 C 13.59798320 22.95945521 18.91388193 C 13.53659604 21.42717445 19.09046287 C 13.46447508 23.48017517 20.38484611 C 15.09425213 22.73440501 22.36298078 C 13.64862286 24.99766789 20.55454101 H 15.11158882 24.45788216 18.45425195 H 15.33541257 23.76599220 22.65286786 H 14.64345145 25.36378332 20.27102382 H 13.49426297 25.28376964 21.60381380 H 12.90739123 25.54565262 19.95553263 NAME = C15H19ClN4O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H19ClN4O/c1-14(2)8-6-7-15(14,3)12(21)11(8)13-18-17-10-5-4-9(16)19-20(10)13/h4-5,8,11-12,21H,6-7H2,1-3H3/t8-,11+,12-,15+/m1/s1 # SMILES : Clc1ccc2n(n1)c(nn2)[C@@H]1[C@@H](O)[C@]2(C([C@@H]1CC2)(C)C)C # Smarts: Unknown # Reference code: DAZPEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.19103600 41.40350586 45.76783004 H 39.07822637 41.05600596 46.06400580 H 41.52874986 40.40487463 46.03117171 H 40.31027453 45.82857329 40.91400323 H 39.14616065 47.89306073 41.06681689 H 41.23884602 47.73006816 40.39261039 O 40.42166906 48.40650800 45.50909859 N 38.67514385 45.00066227 44.93372384 N 38.37646975 43.72925148 45.33650489 N 40.58015860 43.93120359 45.07528076 C 40.16282032 48.27412651 42.97719153 C 39.93820747 47.64750484 44.39114519 C 40.74735801 46.32609340 44.32430226 C 41.23862405 46.27581110 42.84521439 C 40.00912218 46.05391270 41.94444883 C 39.26232695 47.41382192 42.04805244 C 41.60065705 47.76861592 42.58501122 C 39.88705847 49.76520349 42.90740131 C 39.99230068 45.13135071 44.77676579 C 39.52794352 43.07358314 45.42522095 H 39.74718790 49.06343687 45.73572099 H 38.86719461 47.44096613 44.53678700 H 41.62108860 46.43175446 44.98289646 H 39.39056839 45.21424995 42.28499644 H 38.25400725 47.30168416 42.46967509 H 38.84482159 49.98707958 43.18442882 H 40.03789924 50.15006716 41.88927894 H 40.54187974 50.33221392 43.58267177 Cl 43.82736875 41.93869138 45.36856394 C 42.15429642 42.38903075 45.38873544 C 41.98967150 48.04772382 41.12422047 H 42.92954329 47.53202890 40.87988045 H 42.16343352 49.12231259 40.97348906 N 41.89673124 43.62465427 45.04553701 C 42.74598952 48.30683020 43.45788994 H 42.05489688 45.55768401 42.69483238 H 42.54827992 48.26359789 44.53224611 H 42.94319857 49.36020762 43.21347800 H 43.67052756 47.74845100 43.25004839 NAME = C17H24N2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H24N2/c1-6-15(17(3,4)5)16-11-13-9-7-8-10-14(13)12(2)18-19-16/h7-12,15H,6H2,1-5H3/t12-,15+/m1/s1 # SMILES : CC[C@H](C(C)(C)C)[C]1N=N[C@@H](c2c([CH]1)cccc2)C # Smarts: Unknown # Reference code: ZAMPOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.55204517 19.89435714 21.14997814 H 17.72674668 19.35992194 19.92758042 H 16.34878477 18.32727388 20.35697573 H 16.19844230 17.31818429 22.69326842 C 21.41347660 18.32172550 22.75233872 H 21.69237725 18.74583382 21.78332523 H 24.01866296 18.66406601 22.33848572 C 19.12491340 19.26484851 22.27329142 H 19.66612169 19.47231395 21.33295146 C 18.69199800 20.62602616 22.85893227 H 17.93614481 21.07168324 22.19781690 C 17.93402064 18.32322131 21.85094835 C 18.50560908 17.02986633 21.24245764 H 19.18447695 17.24671178 20.40438269 H 19.06943874 16.44313496 21.97918769 H 17.69325623 16.39535620 20.86117387 C 20.78255485 16.42754990 24.82002696 H 20.30538425 16.22550417 23.84246784 C 20.51347294 15.29558607 25.79523443 H 19.43230965 15.12641709 25.87534425 H 20.98208038 14.36170497 25.45831001 H 20.88337467 15.53692546 26.79993324 N 20.15080426 17.68347674 25.36397781 N 19.80290239 18.54508701 24.53132539 C 20.12908048 18.57330759 23.17483109 C 22.47280333 17.70253333 23.50241361 C 23.81748438 17.99239967 23.17432983 C 24.86331793 17.47006016 23.91589084 H 25.89317642 17.71312059 23.65522687 C 24.59285808 16.63649146 25.01151341 H 25.41341287 16.22533784 25.59936746 C 23.28106547 16.31151356 25.33460576 H 23.08496259 15.64076026 26.16976222 C 22.21071948 16.80125204 24.57229971 H 18.21224855 20.46886912 23.83427444 C 17.02120322 17.96223609 23.03570293 H 16.57416469 18.85332288 23.49524262 H 17.56084368 17.41875811 23.82170385 C 19.85424222 21.60693378 23.01883695 H 20.36900730 21.77662521 22.06115911 H 19.49789829 22.58068207 23.38038678 H 20.59848993 21.23971788 23.73768783 NAME = C23H18N2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C23H18N2/c1-3-7-18-16(5-1)9-11-22-20(18)13-24-15-25(22)14-21-19-8-4-2-6-17(19)10-12-23(21)24/h1-12H,13-15H2 # SMILES : c1ccc2c(c1)c1CN3CN(c1cc2)Cc1c3ccc2c1cccc2 # Smarts: Unknown # Reference code: DEFQAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.92368974 54.35934673 57.65224085 C 51.29049432 55.00770213 60.67998389 H 50.90597152 53.55295770 58.39758043 H 50.00620834 54.25566026 57.04869139 H 50.76528085 51.88362088 56.85619462 H 50.60825566 56.56299530 56.50495331 H 50.36228670 54.43740586 60.63348164 H 51.44306506 49.75350382 55.85489367 C 51.21238129 56.69768982 57.41132044 H 50.99087262 57.68083203 57.84602669 N 52.63064723 56.64338409 57.07105937 C 52.99611565 55.34221890 56.60636530 C 52.52759235 52.98414992 56.20470969 C 52.16804921 54.23741127 56.78908203 C 53.62656363 56.57799855 60.74818000 C 53.18691856 55.87538675 61.91975174 C 53.76549516 52.86581532 55.48842418 C 52.88318028 56.45869434 59.53385935 C 54.22466525 55.21112023 55.90728724 C 54.60237362 54.00727297 55.37112990 C 51.70955057 55.70899815 59.51903891 C 51.71128278 51.82714113 56.31886494 C 52.01170259 55.08161977 61.84346241 C 52.08979513 50.62534118 55.75439950 C 54.12465927 51.61912361 54.92040728 C 55.07605204 56.75523692 63.17810750 C 53.30607513 50.51619915 55.04719808 C 53.93259877 55.98609430 63.11872927 H 54.84351187 56.09937172 55.77688636 H 55.54252103 53.91805150 54.82507282 H 51.67618637 54.54902681 62.73440792 H 55.06895323 51.54623311 54.37819582 H 55.64060662 56.83080365 64.10715424 H 53.59538154 49.56272421 54.60589059 H 53.58416890 55.44611745 64.00078349 C 53.39146322 57.09336810 58.25036339 C 54.81026092 57.35747398 60.84446885 C 55.51579327 57.44468228 62.02804789 H 54.44750533 56.83315842 58.09809919 H 53.33838197 58.19406028 58.29975918 H 55.17079631 57.90312219 59.97319421 H 56.41990831 58.05201508 62.07477605 NAME = C23H21NS:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C23H21NS/c1-25-23(18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)20-16-24-21-15-9-8-14-19(20)21/h2-16,22-24H,1H3/t22-,23+/m0/s1 # SMILES : CS[C@@H]([C@H](c1c[nH]c2c1cccc2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DEHCEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.41268219 40.36982577 37.48596679 H 32.68323559 36.95458556 31.03236509 H 34.03402140 36.38139060 32.05353069 S 32.07671881 37.12755585 33.30874310 C 33.81928404 36.64925937 37.98331869 H 33.51113874 35.63278297 37.73455730 C 34.71169472 36.86684590 39.03334399 H 35.08693575 36.02051783 39.60898549 H 32.02827979 36.42804101 36.14021061 C 34.41795119 36.66462244 34.75790905 C 34.31749459 35.26667786 34.74747127 H 33.33444483 34.80408489 34.64938886 C 35.45802846 34.47203672 34.84032983 H 35.36227170 33.38598171 34.83248445 C 36.72121685 35.06166700 34.93908633 H 37.61303979 34.43919494 35.01070303 C 36.83265539 36.45166350 34.93865180 H 30.65936508 36.65703476 38.47472309 C 33.26495114 37.15480785 31.93993249 H 33.74083422 38.13921677 31.84361955 N 29.68833330 40.03123543 35.77934243 C 35.12374810 38.16319000 39.34333854 H 35.82062454 38.33654840 40.16330651 C 34.62951999 39.23817078 38.60136226 H 34.93750907 40.25577108 38.84324109 C 33.73321356 39.01600847 37.55689024 H 33.33095249 39.86111695 36.99631048 C 33.32425260 37.71824530 37.22936377 C 32.38387806 37.46832345 36.05094402 C 33.19007139 37.54779922 34.72018201 H 33.52309430 38.58867507 34.57966918 H 37.81286231 36.92275709 35.01306474 C 35.68763157 37.24446625 34.84615050 H 35.77602255 38.33175360 34.86458226 C 30.84867522 39.44215491 35.31665833 H 31.33003507 39.81802714 34.42139983 C 31.18325904 38.37328260 36.11897456 C 30.16856144 38.30077834 37.13926800 C 29.95589949 37.45665465 38.24289573 C 28.83945921 37.66438126 39.04420338 H 28.66461747 37.01574317 39.90232530 C 27.92761734 38.70394705 38.77201297 C 28.11572934 39.56253313 37.69348561 C 29.23938602 39.35046859 36.89093433 H 29.20871475 40.79746771 35.32823583 NAME = C22H23BrPS:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H23BrPS/c1-22(2,3)17-14-18(23)16-21(15-17)24(25,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,24H,1-3H3 # SMILES : Brc1cc(cc(c1)C(C)(C)C)P(c1ccccc1)(c1ccccc1)[S] # Smarts: Unknown # Reference code: DEHVOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 48.86852132 57.99168842 46.29542501 C 50.14605292 59.75229166 44.55793002 H 50.97363947 59.04617070 44.60665903 C 48.95514281 59.49613314 45.24892534 C 47.88136327 60.38217383 45.15988325 H 46.96420075 60.15330028 45.69982149 C 47.95669661 61.55069823 44.38476865 C 49.15140601 61.80606039 43.70400700 H 49.26411719 62.69429772 43.08794597 C 50.22035344 60.91197705 43.79988173 C 46.74357480 62.48813708 44.30916518 C 46.39819032 62.97946044 45.73306222 H 46.14954292 62.14734363 46.40467661 H 47.24210946 63.52782181 46.17356803 H 45.53111224 63.65428095 45.70312696 C 45.54421418 61.70902463 43.72346835 H 45.77200169 61.34235099 42.71354079 H 45.27650521 60.84214841 44.34157070 H 44.66157528 62.36105137 43.66003771 C 47.00756774 63.71558638 43.42259993 H 47.23180162 63.43330502 42.38466770 H 46.11384752 64.35357589 43.40290010 H 47.83876323 64.32660230 43.80118268 C 49.50536322 58.53643634 47.92448611 H 49.93309316 56.50990359 48.51712979 C 49.54532386 59.88702114 48.29557700 H 49.22037981 60.65737577 47.59687327 C 47.07061863 57.74751840 46.55397291 C 46.39993922 58.25449454 47.67424156 C 45.01972008 58.08229798 47.79920684 C 44.30472488 57.41037833 46.80737726 H 43.22748060 57.27706634 46.90684678 C 44.97286199 56.89938415 45.69136350 H 44.41886792 56.36624638 44.91879702 C 46.35100378 57.06164808 45.56593807 H 46.88380791 56.64726753 44.70952856 C 49.94074230 57.55585944 48.82532862 C 50.39889030 57.92283765 50.08936051 C 50.43495091 59.26966411 50.45880515 H 50.80132564 59.55545851 51.44482111 C 50.01190572 60.24987264 49.56020197 H 50.04926875 61.30260841 49.84032833 H 46.95277604 58.78027058 48.45193135 H 44.50446832 58.47269789 48.67687059 Br 51.82814236 61.30114537 42.84669251 H 50.73698577 57.15538434 50.78554395 NAME = C17H18N4O2P2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H18N4O2P2/c1-18-16(22)20(14-9-5-3-6-10-14)25-13-24(18)21(17(23)19(25)2)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3/t24-,25-/m1/s1 # SMILES : O=c1n(C)p2Cp(n1c1ccccc1)n(c(=O)n2c1ccccc1)C # Smarts: Unknown # Reference code: DELWEW01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 40.72403939 57.22248544 53.43595231 C 41.84600219 56.42416205 53.71778135 C 39.61478543 57.06818964 54.35034666 C 38.53474514 56.24721299 54.02190542 C 37.45040916 56.14766999 54.89277583 C 37.44357207 56.86678566 56.08959058 C 38.52446955 57.68817355 56.41510992 C 39.60986259 57.79227984 55.54611623 H 41.86369257 57.43357834 50.57878732 H 38.55629734 55.68857517 53.08695652 H 36.60932771 55.50365866 54.63686567 H 36.59492990 56.78754402 56.76864012 H 40.45722409 58.43388090 55.78806716 H 38.52318264 58.25274890 57.34722861 P 40.37865281 58.45278246 52.23465266 N 40.77280972 59.94243217 53.02985381 C 39.64912383 60.83646142 53.34357418 H 39.37459879 60.78226520 54.40541962 H 39.91190592 61.87424816 53.10744133 H 38.79289827 60.52776576 52.73345294 P 43.42134677 58.19521784 52.23465209 N 43.02719000 56.70556848 53.02985409 C 44.15087656 55.81154055 53.34357614 H 44.42540201 55.86573949 54.40542133 H 43.88809502 54.77375311 53.10744584 H 45.00710169 56.12023536 52.73345388 O 42.01669231 61.13896361 54.53106439 N 43.07596068 59.42551551 53.43595127 C 41.89999964 58.32399985 51.22014098 C 41.95399848 60.22384060 53.71777854 C 44.18521440 59.57981063 54.35034606 C 45.26525494 60.40078729 54.02190567 C 46.34959092 60.50032918 54.89277624 C 46.35642798 59.78121185 56.08959000 C 45.27553020 58.95982405 56.41510855 C 44.19013691 58.85571936 55.54611498 H 41.93630633 59.21442074 50.57878647 H 45.24370272 60.95942586 53.08695722 H 47.19067262 61.14434037 54.63686661 H 47.20507035 59.86045233 56.76863943 H 43.34277524 58.21411830 55.78806523 H 45.27681709 58.39524764 57.34722658 NAME = C15H24N2O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H24N2O4/c1-10-5-6-13(16(18)19)15(4,17(20)21)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1 # SMILES : C=C1CC[C@@H](N(=O)=O)[C@](CC[C@@H]2[C@@H]1CC2(C)C)(C)N(=O)=O # Smarts: Unknown # Reference code: DEMMOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.44784061 22.80682759 16.82997351 O 21.00346980 25.94621692 18.03824228 N 21.23846606 23.12744145 17.99104605 N 20.86886713 25.62739043 19.21840817 C 22.87844462 22.33423991 19.58651614 C 22.45776628 23.63990014 18.85012261 C 23.54005167 24.13742169 17.90159622 H 23.16745276 21.63810438 18.78593035 H 23.80272908 23.35149137 17.18713362 H 23.20861289 25.02018185 17.34598344 H 24.44400914 24.39682021 18.46564360 O 20.00407738 26.05239820 19.97724164 C 23.59130532 22.55878452 22.09445273 C 24.01152910 22.36229477 20.63519039 C 21.90617492 24.68401816 19.84349228 C 22.98850256 25.58891791 20.46632183 C 22.51744855 24.87958027 22.84563589 C 23.67883299 23.92161701 22.87446288 C 24.02018198 23.09687256 24.13984402 C 24.44818814 21.90325150 23.23646828 C 23.99801117 20.51378439 23.67083531 C 21.40574626 24.71077442 23.57434272 H 22.55989074 22.18945725 22.21739758 H 21.33745441 24.17950776 20.63178026 H 21.97837638 21.91332726 20.05807877 H 23.93426636 25.03458927 20.48254879 H 23.12480539 22.85068098 24.72526830 H 24.54286843 20.18009127 24.56649133 H 24.18144660 19.77031522 22.87976474 H 22.92423610 20.49662282 23.90413757 H 21.28939396 23.88488134 24.27619784 H 20.56665027 25.40068957 23.48790869 C 22.65281181 26.04364912 21.89312486 H 23.16458505 26.45284410 19.81048359 H 21.73745691 26.64988317 21.90132241 H 23.47301444 26.69761020 22.23522449 C 25.95589325 21.91799896 22.96323645 H 24.58737267 24.45353516 22.54824271 H 24.48487849 21.36940358 20.57675463 H 24.81074633 23.06406502 20.35081048 H 24.77431299 23.51962972 24.81653482 H 26.50473612 21.64701379 23.87657007 H 26.31743449 22.90550601 22.64439562 H 26.23724898 21.19256793 22.18630663 NAME = C16H19F3NO5P:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H19F3NO5P/c1-5-24-26(21,25-6-2)14-8-10-7-12(22-3)13(23-4)9-11(10)20-15(14)16(17,18)19/h7-9H,5-6H2,1-4H3 # SMILES : CCOP(=O)(c1cc2cc(OC)c(cc2nc1C(F)(F)F)OC)OCC # Smarts: Unknown # Reference code: ZEHFUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.69617746 15.42990218 22.42937639 C 24.66256893 15.50862322 18.38115357 H 24.26596818 14.62522981 17.88467823 C 25.51664853 16.57105403 20.42726727 C 24.99693358 15.42336036 19.75678774 C 24.84258901 14.25286615 20.52030051 H 24.43586158 13.34812181 20.06645071 C 24.83990325 16.68878393 17.68977534 C 26.05330524 15.58796251 23.91071293 C 26.59437303 10.79418136 23.56959317 H 26.28532340 10.87040146 24.62241495 H 25.95885981 10.04915393 23.06892438 C 22.92083226 13.14862326 24.29579848 H 22.71435974 14.11971842 23.81905996 H 22.32593418 12.37722074 23.78704537 C 24.03201672 15.78068261 15.64606015 H 23.07096161 15.44366203 16.06458317 H 24.74076940 14.93821532 15.62856974 H 23.87801639 16.15000990 14.62807631 C 22.63501074 13.20147056 25.78062551 H 21.57660548 13.44380285 25.94695866 H 23.24745289 13.96977613 26.26829573 N 25.84354647 16.54762764 21.74339701 O 26.38494610 12.08994796 22.93973579 O 24.33061042 12.83733286 24.12306287 O 24.05423169 11.72785110 21.78923308 F 24.91802462 15.72303655 24.66533349 P 24.90180338 12.59715636 22.64060620 H 22.84461268 12.23359073 26.25384182 C 25.69373803 17.77801801 19.70752655 H 26.09164209 18.63101358 20.25115992 C 25.36792554 17.84822931 18.36861250 C 26.01540421 20.12928434 18.19340912 H 25.36537481 20.47578178 19.01125530 H 27.03411901 19.96765974 18.57753376 H 26.03734845 20.88017668 17.39844597 O 25.49721554 18.94486810 17.58693345 O 24.55796294 16.88535100 16.37960658 C 28.06257974 10.44933465 23.44636510 H 28.25920695 9.48355664 23.93146057 H 28.36062050 10.37358714 22.39304905 H 28.68485558 11.21232190 23.93094459 F 26.73784410 14.52839249 24.40292490 F 26.80282323 16.68312358 24.13637629 NAME = C16H18N2O6:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H18N2O6/c1-23-15(21)12-13(16(22)24-2)17-11(19)9-18(14(12)20)8-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3,(H,17,19)/t12-,13+/m0/s1 # SMILES : COC(=O)[C@@H]1C(=O)N(CC(=O)N[C@H]1C(=O)OC)Cc1ccccc1 # Smarts: Unknown # Reference code: DERMOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 65.72420111 66.47713263 63.17447987 H 67.14994725 65.37506898 63.19527311 H 66.34197916 65.80918804 64.73078780 N 69.43936524 71.61332712 64.79863781 C 68.38490742 71.18574161 65.71034952 H 67.45148210 70.96748441 65.16919742 N 69.35680954 68.91337331 65.99065964 C 69.42242424 68.48588549 64.58700279 C 69.02856183 69.55079928 63.55527841 H 67.95515809 69.77133830 63.61509072 C 68.59956250 67.18650544 64.49223004 O 68.95390470 66.15483831 65.01986206 O 67.43762931 67.35063660 63.82599662 C 69.29783503 69.01795926 62.15145746 O 68.62464183 69.75629230 61.24612783 C 68.88316612 69.41538456 59.86714549 H 68.25431683 70.08883396 59.27923997 H 69.94290641 69.57252983 59.63333232 H 68.61961262 68.36869868 59.67322313 C 68.35006635 76.03894131 66.05890372 C 67.77685709 76.38885730 64.83695488 H 67.16585034 77.28771187 64.75619269 C 67.98833437 75.58155139 63.71519363 H 67.54552245 75.85323692 62.75683257 C 68.76918197 74.43226909 63.81640714 H 68.93599922 73.80490320 62.93928854 H 68.16067534 72.01141998 66.39199066 C 68.77401467 69.99640640 66.59464350 O 68.61770213 70.03984158 67.81087395 H 70.45755403 68.18244659 64.37050224 C 69.84122118 70.84847886 63.74055828 O 70.77310362 71.13980031 62.99572894 O 70.00247062 68.06840791 61.88674218 C 70.19277144 72.82363108 65.14442586 H 71.03821352 72.85769772 64.44566981 C 69.35045907 74.07376882 65.04103177 C 69.13086710 74.88469546 66.15878506 H 68.18699189 76.66118496 66.93879338 H 69.61931688 68.18672764 66.65455914 H 70.59575173 72.71820072 66.16324567 H 69.57551326 74.60980509 67.11700746 NAME = C18H25NSSi2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C18H25NSSi2/c1-21(2,3)17-13-9-12-16-18(17)19(22(4,5)6)14-10-7-8-11-15(14)20-16/h7-13H,1-6H3 # SMILES : C[Si](N1c2ccccc2Sc2c1c(ccc2)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: DESPIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.54412581 19.89010588 17.84575583 H 24.90222625 21.50635477 19.64041959 H 26.12713933 26.78160296 18.75564174 H 25.81676030 24.71533526 16.51239924 Si 27.91088768 25.73788895 17.36103918 Si 29.77463361 22.18848586 16.56642575 N 28.28774656 24.40363275 18.50026380 C 27.63512456 23.13782778 18.36949320 C 28.09121830 22.16421397 17.45420695 C 27.29394897 21.01728878 17.27048683 C 26.13539472 20.79078473 18.01023463 C 26.51185963 22.86183877 19.17536345 C 28.58091787 24.79723158 19.83775424 C 29.81534321 25.36705968 20.16974054 C 29.48107519 26.44473749 16.60386151 C 27.06486157 27.12785981 18.30245725 C 26.74858510 25.06826986 16.05043978 C 30.32066379 20.38994451 16.36266424 C 29.66050760 22.91831341 14.82873840 C 31.11011582 23.05615643 17.57176397 H 27.60195051 20.26171629 16.54727868 H 30.57928903 25.45229562 19.39896040 H 29.21592927 27.25294466 15.90637836 H 30.12636315 26.88023747 17.37911302 H 30.06670842 25.70127453 16.05074548 H 27.70355542 27.52656309 19.10165041 H 26.83353965 27.95341659 17.61381762 H 27.17179677 24.23986549 15.47213698 H 26.49595644 25.87850902 15.35154615 H 30.34497021 19.86499385 17.32712654 H 31.33560555 20.36869081 15.94020456 H 29.67223327 19.82145645 15.68266143 H 29.41035746 23.98533220 14.82047806 H 30.62367161 22.79562571 14.31227168 H 28.89683054 22.38929800 14.24137528 H 31.04675429 22.77720585 18.63188605 H 32.09919583 22.75403739 17.19816117 H 31.03915985 24.14626040 17.50669628 S 26.01781543 24.02565484 20.41310022 C 27.60708017 24.66305883 20.84587117 C 27.86677281 25.09001276 22.15042961 C 29.08995528 25.68782380 22.45572266 C 30.06219025 25.82691196 21.46432607 H 27.10373764 24.96522623 22.91891498 H 29.28415118 26.03359301 23.47047967 H 31.02348728 26.28281843 21.69975004 NAME = C21H19NO5:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H19NO5/c1-22-17-7-5-4-6-16(17)21(20(22)24)18(27-21)15(19(23)26-3)12-13-8-10-14(25-2)11-9-13/h4-12,18H,1-3H3/b15-12+/t18-,21+/m1/s1 # SMILES : COC(=O)/C(=C/c1ccc(cc1)OC)/[C@H]1O[C@]21c1ccccc1N(C2=O)C # Smarts: Unknown # Reference code: ZETRIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.51355019 32.21100691 27.52104177 H 30.06451310 31.31967349 27.84686653 H 28.75600237 31.91000781 26.78678184 C 33.47141015 34.76723313 21.88314456 C 32.33141839 34.58568536 22.88522060 C 30.61671839 36.38033716 23.73877960 H 29.97794316 35.67876783 24.27326991 C 30.33693741 37.75382928 23.73836260 H 29.46678013 38.12902383 24.27552065 C 31.16523218 38.64383728 23.05224985 H 30.93763677 39.70978671 23.06608445 C 32.27824684 38.19416011 22.32943077 H 32.90932809 38.89331667 21.78253698 C 32.53785520 36.82786021 22.33046180 C 31.73210284 35.92697374 23.05246790 C 32.51914653 33.54174184 23.93989776 C 32.04512743 33.77277224 25.33603545 C 35.09673602 37.90452119 24.79050282 C 35.41489099 36.56802606 24.50698440 H 36.29797427 36.35297687 23.90676528 C 34.59917364 35.54762184 24.96571348 H 34.86212027 34.51855215 24.72723300 C 35.60825625 40.21405626 24.45188985 H 36.35605962 40.78082107 23.88898704 H 34.60162968 40.46759716 24.08368603 C 34.59626237 36.74802937 20.86962564 H 35.24134597 35.94341541 20.50032397 H 34.17317959 37.29270005 20.01321281 H 35.19109038 37.44366901 21.47966816 N 33.55594294 36.13660487 21.66226860 O 31.54851905 33.39169438 22.89745995 O 34.21259428 33.91682044 21.42026851 O 35.91277409 38.83972576 24.22440839 H 33.38539758 32.88585416 23.79358846 C 32.47196190 34.80486251 26.10649712 H 31.99134080 34.92272268 27.07992310 C 33.45012269 35.82122200 25.73537850 C 33.20586667 37.15824753 26.08967613 H 32.33462250 37.39655797 26.70036036 C 33.99896125 38.19636481 25.61214133 H 33.74244647 39.22207562 25.86571129 H 35.68401282 40.47346871 25.51937036 C 31.08829212 32.75958400 25.85169120 H 29.04560513 32.70706473 28.37610308 O 30.41009146 33.18579156 26.95598123 NAME = C18H26O5(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H26O5/c1-10(19)5-6-16-8-14(12(3)21)17(22)15(4,9-16)7-13(11(2)20)18(16,17)23/h13-14,22-23H,5-9H2,1-4H3/t13-,14-,15-,16-,17-,18-/m1/s1 # SMILES : CC(=O)CC[C@@]12C[C@@H]([C@@]3([C@@]2(O)[C@H](C[C@@]3(C1)C)C(=O)C)O)C(=O)C # Smarts: Unknown # Reference code: DICREM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.68253426 18.87417086 27.80765993 C 22.45458656 19.55567283 28.37876159 H 22.71109696 20.50044427 28.87794260 H 21.93843559 18.88567778 29.07328047 H 21.76989007 19.80798844 27.55422947 O 29.89953019 20.33638879 23.76386359 O 27.31189224 18.57095893 23.67339311 O 27.19287040 20.85817364 22.07361318 H 30.24407247 19.41085945 23.74558043 H 27.13041489 19.28545063 23.01740427 H 25.80282420 20.79173136 24.09802307 O 30.37609218 17.59411026 23.86902633 C 28.81905370 20.39533179 24.66271323 C 26.49832049 21.09227229 24.89463894 C 26.87813844 19.88149807 25.77544050 C 27.82610615 20.43616821 26.87429546 C 29.21529053 20.42676158 26.18196931 C 29.76779327 18.99636665 26.35487205 C 28.76512144 18.10507512 25.57480072 C 27.88778876 19.14650574 24.82057863 C 25.71431584 19.02832959 26.25752524 C 24.68365224 19.77836616 27.09811504 C 29.44052140 17.19198969 24.55422486 C 28.89279263 15.80304780 24.40347308 H 27.83635882 19.81159282 27.78066408 H 29.84072016 18.71677170 27.41421521 H 30.77032080 18.91252971 25.91247548 H 28.13968313 17.49439732 26.24012667 H 26.09357290 18.18600736 26.85579928 H 25.21828293 18.57616218 25.38527276 H 25.17427388 20.36870406 27.89450007 H 24.12489915 20.51906859 26.50361571 H 28.92112851 15.27229517 25.36658249 H 27.83387109 15.87957754 24.11392693 H 29.44958025 15.24515231 23.64489731 C 27.80190668 21.67525693 22.75700960 C 28.55745085 22.81436652 22.13627519 H 28.45857702 22.79860274 21.04692574 H 28.20291747 23.77512727 22.53805929 H 29.61649505 22.71983353 22.41971687 C 27.84775994 21.54927663 24.27817042 C 30.17386412 21.51945075 26.61088000 H 28.20214980 22.49884523 24.70292210 H 26.02294310 21.89265218 25.47646308 H 27.52495116 21.44718432 27.18738985 H 31.09986847 21.48070374 26.02156017 H 29.73283718 22.51919600 26.48444324 H 30.43976397 21.41266490 27.67264826 NAME = C16H26N2Si:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C16H26N2Si/c1-15(2,3)11-17-13-9-7-8-10-14(13)18(19-17)12-16(4,5)6/h7-10H,11-12H2,1-6H3 # SMILES : CC(CN1[Si]N(c2c1cccc2)CC(C)(C)C)(C)C # Smarts: Unknown # Reference code: ZIGRAI10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.18766393 46.24025679 54.13003331 H 27.06523577 44.67363285 54.96197536 H 26.45177073 46.14415547 55.74236758 H 28.10904571 47.90529097 56.64316061 Si 31.99782272 44.42616153 56.21206662 N 31.09176446 45.53322798 55.16676463 N 33.40015699 45.49324108 56.02929409 C 33.18841713 46.55829297 55.15714267 C 31.85566847 46.58143190 54.65924962 C 29.68770879 45.35451338 54.80629360 C 28.63102914 45.98662783 55.76081938 C 28.67035017 45.29357127 57.13174425 C 34.69007035 45.26743854 56.67608157 C 34.88040521 45.87791359 58.09672642 C 34.63524609 47.39481967 58.10773053 C 36.33498240 45.58612060 58.50436047 C 33.92880877 45.20400096 59.09755650 H 29.48941602 44.27202084 54.76623267 H 29.52675841 45.73373645 53.78587991 H 29.63953261 45.43686939 57.63119703 H 27.89440942 45.70384253 57.79323214 H 28.50063567 44.21094708 57.04155609 H 35.49245329 45.62956960 56.01578061 H 34.83243901 44.17895811 56.76366693 H 36.54075325 45.96655496 59.51439518 H 36.54261289 44.50599083 58.50713643 H 37.04680836 46.06465370 57.81594832 H 32.87502194 45.38415831 58.83998624 H 34.08109505 44.11551868 59.12901875 H 34.09288531 45.59809898 60.11033784 H 32.10595746 49.27042567 52.59175918 C 31.47458698 47.56209864 53.73540369 C 32.40579097 48.50882281 53.31088932 C 33.71584095 48.48597418 53.80017377 C 34.11145775 47.51616911 54.72029633 C 28.85637601 47.49495005 55.94923307 H 30.45924671 47.59074496 53.34516308 H 34.43670751 49.22977809 53.46224924 H 35.13440176 47.50930764 55.09120862 H 29.85019632 47.70678961 56.36498764 H 28.76497781 48.04302202 55.00176486 H 33.61987123 47.64297224 57.77180249 H 34.75664078 47.79028673 59.12619844 H 35.34322473 47.92768047 57.45869363 NAME = C4H10OS:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C4H10OS/c1-5-3-4-6-2/h3-4H2,1-2H3 # SMILES : COCCSC # Smarts: Unknown # Reference code: HIYNUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.27836660 15.00339084 15.31336579 H 8.91609746 12.64330260 15.85913347 H 8.89730901 11.51527056 17.23567314 C 9.86480136 17.41653425 14.49446736 C 9.57709326 15.71923653 16.10398950 H 9.58988938 16.74691599 13.65836911 H 10.60701261 18.14156847 14.14157972 H 8.95763113 17.95868230 14.81921465 H 8.65244730 16.19101288 16.48715554 S 9.31694452 13.70498951 18.03169840 C 10.30432026 15.00539210 17.23362789 H 11.25369531 14.58184415 16.87581283 H 10.54444246 15.71962193 18.03287978 H 10.45868566 12.09892513 16.60314393 O 10.45554817 16.69941645 15.56403690 NAME = C19H21NO2(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H21NO2/c1-19(2)21-14-17(20-13-15-9-5-3-6-10-15)18(22-19)16-11-7-4-8-12-16/h3-13,17-18H,14H2,1-2H3/b20-13+/t17-,18-/m0/s1 # SMILES : CC1(C)OC[C@@H]([C@@H](O1)c1ccccc1)/N=C/c1ccccc1 # Smarts: Unknown # Reference code: DIGTIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.22496189 38.19128971 42.62469921 H 34.47038593 36.16697993 41.92168053 H 33.18208776 38.25010734 42.31256682 C 34.83259035 39.28075235 43.25116375 H 34.26807079 40.19669575 43.42582873 H 36.92546694 37.72630559 39.62036323 O 39.51705870 34.37503324 41.92622384 C 38.94553924 34.36460440 43.23647950 O 38.09785075 35.50446417 43.44281857 C 37.07486440 35.68237140 42.47128802 C 37.67906954 35.73511092 41.03022792 C 38.57664188 34.50048778 40.86764151 N 38.43324481 36.94426617 40.82779606 C 37.91342367 37.86146569 40.10684006 C 38.19140098 33.05455275 43.51277240 C 40.11253160 34.55955378 44.18992466 C 36.28869945 36.92460826 42.80362063 C 36.16566189 39.18884846 43.65623151 C 36.89198989 38.01972350 43.43160095 H 36.37996089 34.81998641 42.47875335 H 36.82653476 35.64745107 40.32312256 H 39.17394320 34.58067967 39.95109022 H 37.93797347 33.60055149 40.78271286 H 37.79014387 33.06731221 44.53322224 H 37.35401060 32.88978703 42.82410521 H 38.87965549 32.20684843 43.41162369 H 39.75378693 34.59306710 45.22517203 H 40.82952398 33.73741142 44.08252890 H 40.61247395 35.50462722 43.95065823 H 37.93500177 37.94552365 43.73298934 C 38.55522359 39.16064478 39.88444239 C 37.90592658 40.12231232 39.09618537 C 38.48538595 41.37223261 38.88097631 C 39.72234029 41.67207576 39.45320039 H 36.93643586 39.88394223 38.65488392 H 37.97198427 42.11290271 38.26796846 H 40.17847334 42.64812325 39.28704227 C 40.37655035 40.71806989 40.24227941 C 39.79966175 39.47211934 40.45889003 H 36.64636078 40.03671884 44.14458357 H 41.34223726 40.95421788 40.68979506 H 40.29069506 38.71723146 41.07212926 NAME = C19H20O7(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H20O7/c1-9-6-12(24-4)8-13(20)15(9)19(23)26-14-7-10(2)16(18(22)25-5)17(21)11(14)3/h6-8,20-21H,1-5H3 # SMILES : COc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)OC # Smarts: Unknown # Reference code: DIPCUA10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.13935356 45.33769274 53.71169290 O 42.46653957 43.27413364 51.97625802 H 43.04436823 41.30194125 51.55565102 H 41.42252329 41.56996242 52.29190048 H 41.70937956 41.93406623 50.55143509 H 42.53088421 44.42915645 54.18647349 H 41.21165251 45.04835483 53.20205528 H 41.89024730 46.05920858 54.49834829 C 46.01604341 48.01675126 50.19818420 O 45.16682873 45.43723115 49.70650248 O 43.84471965 43.37071783 50.20521597 H 43.20246263 51.58409214 50.60135445 H 44.77787754 44.50687288 49.65579997 H 46.51690338 48.83462353 50.72848443 H 46.77239169 47.31289916 49.83312307 H 45.51687620 48.44495242 49.31622574 C 44.87544447 51.55992744 52.30431075 C 44.31445137 52.69524262 51.63449476 C 44.73313424 53.99786469 51.93597863 C 45.71648079 54.18687176 52.89824422 C 46.28737008 53.08321239 53.56105677 C 45.89212302 51.78452500 53.28785884 C 43.68270648 45.29673885 51.61986208 C 44.62150838 45.99743641 50.79600892 C 45.02782741 47.31938578 51.08366212 C 44.45231783 47.90971136 52.19835752 C 43.53889705 47.25548743 53.02506810 C 43.13528292 45.95250457 52.76196899 C 44.34795272 50.26161059 51.90686012 C 43.35596038 43.92838484 51.20217922 C 46.58134556 50.68547136 54.05676486 O 43.36830120 52.57515338 50.69359092 O 44.85473883 49.19172970 52.59323858 O 43.49641548 50.08688119 51.02534169 H 47.06005361 53.27746741 54.30316187 H 43.13847627 47.79182958 53.88357080 H 47.08440931 49.97231940 53.39141553 H 45.87480243 50.10076276 54.65901932 H 47.33115192 51.12073782 54.72715813 C 45.66783231 56.56028305 52.63689576 O 46.20240132 55.39901475 53.27246724 H 44.26569875 54.81472485 51.39325027 H 44.58745806 56.65742668 52.82359103 H 45.85322946 56.54424324 51.55206618 H 46.19286358 57.40965655 53.08388415 NAME = C17H24O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17+/m1/s1 # SMILES : CC(=O)O[C@@H]1C[C@@H]2[C@@]3([C@@]1(C)[C@@]1(C)CCC(=C[C@H]1O2)C)OC3 # Smarts: Unknown # Reference code: DIWQIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.20217036 56.61721095 56.05958260 H 55.83585274 56.76352227 56.75579578 H 54.56999479 55.96069927 57.69736270 O 55.19833117 54.53382247 54.86842588 C 55.35225130 54.81497948 56.04068472 O 55.93724399 53.99863062 56.95881738 H 55.93234233 52.52110942 55.53294886 H 55.75012806 52.16594625 58.46098320 H 55.35383588 50.93606059 57.24300150 H 60.05631960 48.18585929 52.32287006 C 60.29400158 50.32577400 54.15034659 H 61.33424652 50.00261816 54.31909381 C 59.39715441 49.11663771 54.15303856 C 59.87211907 47.92350152 53.37690612 H 59.14412840 47.10367757 53.40342021 H 60.82801667 47.54949955 53.77588046 C 57.69251743 50.29831024 55.57516366 H 56.61430631 50.39430133 55.33952569 C 58.22514759 49.12561991 54.80449423 H 57.59831049 48.23103406 54.80627539 O 57.81865980 49.94024445 56.97405782 C 58.56542018 54.11282615 56.02525274 H 58.40796870 54.77421266 56.88432057 H 58.08729127 54.56380166 55.14795213 H 59.64411285 54.07236115 55.82966744 C 59.90910223 51.36828587 55.20339754 H 60.46906872 52.29655736 55.02326343 H 60.21806629 50.99169358 56.18711563 H 60.29615877 50.76624011 53.13702591 C 59.69159290 52.31801156 58.37876823 H 60.02767735 51.53721516 59.06814542 H 60.48766488 52.91970887 57.93047323 O 58.53552422 53.06713835 58.80642065 C 57.92414500 52.11525136 53.83145684 H 58.57748574 52.91128226 53.45090345 H 56.90150170 52.51097293 53.83779246 H 57.95005374 51.29031448 53.10896767 C 58.00015761 52.72541909 56.32275104 C 58.38866292 51.64486812 55.22468629 C 58.41564037 52.16088779 57.68448644 C 56.43156477 52.71825079 56.48605646 C 57.46540612 50.99415951 57.87767836 H 57.51217258 50.55519249 58.88118758 C 56.11661221 51.65796501 57.55977512 NAME = C10H30SSi6:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C10H30SSi6/c1-12(2)13(3,4)17(10)11-16(12,9)14(5,6)15(17,7)8/h1-10H3/t16-,17+ # SMILES : C[Si@]12S[Si@]([Si]([Si]1(C)C)(C)C)([Si]([Si]2(C)C)(C)C)C # Smarts: Unknown # Reference code: DIXJUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 71.84350133 62.40632206 55.91422143 H 72.55224442 62.98804699 55.31116481 H 70.86691035 62.43898909 55.41105258 H 72.18567157 61.36229279 55.92526003 H 69.39633491 62.24697869 58.17069263 C 70.38301609 62.14196522 58.64299393 H 73.16570796 61.19370483 60.47815693 H 70.31000618 62.51945272 59.67139861 H 70.63092579 61.07226933 58.68678695 Si 71.24649230 65.42910653 57.69372858 C 71.07781202 66.15436377 55.94646517 H 71.94496817 65.89938041 55.32415665 H 70.99311277 67.24942807 55.97671188 H 70.17981249 65.75750947 55.45241526 Si 73.12197532 66.21412988 58.90316889 C 72.81963922 67.82993635 59.84765774 C 69.67856376 65.80465998 58.69762848 H 72.66060548 68.65138541 59.13505521 H 71.93000861 67.74967842 60.48599868 H 69.77594299 65.41616489 59.71989411 H 68.79684284 65.33708027 58.23769749 H 69.50154005 66.88760123 58.75725599 Si 75.60150771 63.84689347 57.69372858 C 75.77018798 63.12163623 55.94646517 H 74.90303183 63.37661959 55.32415665 H 75.85488723 62.02657193 55.97671188 H 76.66818751 63.51849053 55.45241526 Si 73.72602469 63.06187013 58.90316889 C 74.02836078 61.44606365 59.84765774 C 77.16943624 63.47134002 58.69762848 H 74.18739452 60.62461459 59.13505521 H 74.91799139 61.52632158 60.48599868 H 77.07205701 63.85983511 59.71989411 H 78.05115716 63.93891973 58.23769749 H 77.34645995 62.38839877 58.75725599 Si 75.14438687 66.17137738 57.67507242 C 75.00449867 66.86967794 55.91422143 H 74.29575558 66.28795301 55.31116481 H 75.98108965 66.83701091 55.41105258 H 74.66232843 67.91370721 55.92526003 H 77.45166508 67.02902131 58.17069263 S 73.42400000 64.63800000 60.40329268 C 76.46498390 67.13403478 58.64299393 H 73.68229204 68.08229517 60.47815693 H 76.53799382 66.75654728 59.67139861 H 76.21707421 68.20373067 58.68678695 NAME = C26H16O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C26H16O2/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16H # SMILES : c1ccc2c(c1)C(=C1c3ccccc3Oc3c1cccc3)c1c(O2)cccc1 # Smarts: Unknown # Reference code: DIXTEN02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.68997025 27.74148503 36.88585191 H 24.91113756 26.98302633 36.94979227 C 25.76644720 31.50304622 36.90702805 C 24.50169921 31.62122352 36.15221369 C 24.12969937 32.70188457 35.33437753 H 24.82329780 33.53037428 35.20489980 C 22.88803732 32.73412459 34.70954264 H 22.61923287 33.58651407 34.08684921 C 21.98599028 31.67778685 34.88219784 H 21.00663097 31.70807971 34.40561236 C 22.35406532 30.56381804 35.63068104 H 21.69688384 29.70245977 35.74067109 C 23.61497856 30.53245875 36.22525221 O 23.97218231 29.37212909 36.88424905 C 25.07751560 36.61007567 37.75522858 H 24.78167998 37.65872598 37.75200166 C 24.11445079 35.60532761 37.90458216 H 23.06493605 35.86826085 38.03090742 C 24.49232438 34.26735457 37.88923777 H 23.73831561 33.48995274 37.99577692 C 25.83678973 33.89580845 37.71760316 C 27.03636467 27.40492433 36.78283392 H 27.33220029 26.35627403 36.78606083 C 27.99942948 28.40967240 36.63348033 H 29.04894422 28.14673915 36.50715507 C 27.62155589 29.74764544 36.64882473 H 28.37556465 30.52504727 36.54228557 C 26.27709054 30.11919156 36.82045934 C 26.79018237 34.92818019 37.66981805 C 26.42391002 36.27351497 37.65221059 H 27.20274271 37.03197367 37.58827024 C 26.34743306 32.51195378 37.63103444 C 27.61218105 32.39377648 38.38584882 C 27.98418089 31.31311542 39.20368497 H 27.29058246 30.48462572 39.33316270 C 29.22584294 31.28087541 39.82851986 H 29.49464739 30.42848592 40.45121328 C 30.12788998 32.33721314 39.65586466 H 31.10724929 32.30692028 40.13245014 C 29.75981495 33.45118196 38.90738147 H 30.41699642 34.31254022 38.79739142 C 28.49890171 33.48254124 38.31281029 O 28.14169795 34.64287091 37.65381346 NAME = C16H20O4S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H20O4S2/c1-20-16(19)7-8-21-14-9-13(18)15(10-12(14)17)22-11-5-3-2-4-6-11/h9-11H,2-8H2,1H3 # SMILES : COC(=O)CCSC1=CC(=O)C(=CC1=O)SC1CCCCC1 # Smarts: Unknown # Reference code: DIYSAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.97309389 29.84794570 31.46553670 C 18.36341217 29.61689638 28.52383800 H 17.30091477 29.46699549 28.28291514 H 18.89478811 29.68211004 27.55916424 C 18.89908356 28.41942330 29.31649424 H 18.81072954 27.49579849 28.72620386 H 18.27997174 28.27114751 30.21745573 C 20.36164689 28.61828983 29.73936343 H 20.70456140 27.77251108 30.35194626 H 21.00481151 28.64246715 28.84339780 H 20.20666272 31.60089746 32.61216795 C 20.01951502 31.13020681 29.70639462 H 20.64823052 31.23560641 28.80741881 H 20.13346553 32.06221544 30.27659513 C 18.55458425 30.92781272 29.29416437 H 17.91858867 30.92104841 30.19572224 H 18.22120602 31.78338029 28.68908511 S 22.30365306 30.08575127 30.95188829 C 22.80633168 32.93174994 34.53530646 S 22.80179319 34.02676932 35.88214625 C 21.40307022 32.64916183 34.05518551 O 20.44182382 33.16886900 34.62863366 C 21.23948528 31.76169812 32.91674467 C 22.30388378 31.18244458 32.29371946 C 23.70754690 31.46393150 32.77482053 O 24.67174189 30.94521952 32.20709324 C 23.87097464 32.35549533 33.91295147 H 24.90495505 32.51995409 34.21246797 C 24.57043975 34.15816510 36.29638455 H 25.14778582 34.32027960 35.37730574 H 24.62776466 35.07534406 36.89636558 C 25.10969194 32.97984095 37.10503924 H 24.89530734 32.01263166 36.63468307 H 26.20862092 33.05605562 37.16880539 C 24.58889507 32.97691029 38.53089167 O 24.22883288 33.95937768 39.14585098 O 24.61131739 31.72442303 39.04476117 C 24.18258909 31.61832216 40.42006369 H 24.25827438 30.55594317 40.66577429 H 23.14879351 31.96808026 40.52646177 H 24.83211633 32.21406776 41.07297782 NAME = C21H20:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H20/c1-16-10-9-11-17(2)21(19-14-7-4-8-15-19)20(16)18-12-5-3-6-13-18/h3-8,10-15H,9H2,1-2H3 # SMILES : CC1=CCC=C(C(=C1c1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: DMDPCH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.17815803 33.69814434 34.51930806 H 20.58909136 33.66341473 35.14638435 H 20.41487910 39.73387231 32.51092768 C 21.08227372 37.02390624 40.43065856 C 20.08569320 36.73183641 39.56073875 C 20.12203537 37.18157668 38.16337532 C 20.58341514 38.41012994 37.74498314 C 21.09720031 39.46005657 38.63350661 C 21.87539140 39.17308855 39.70390442 C 22.31507195 37.77147119 40.01309217 C 18.90897476 35.89952094 40.01206190 C 19.55879771 36.23071259 37.15002146 C 18.20398984 36.23707469 36.79143762 C 17.70932440 35.33182080 35.85298771 C 18.56320516 34.40290060 35.25616626 C 19.91347733 34.38376234 35.60818170 C 20.40441734 35.28725837 36.55105986 C 20.50601242 38.77072701 36.29250872 C 19.32364944 39.23308393 35.69966943 C 19.29060249 39.57910655 34.34897400 C 20.44169325 39.46796086 33.56757691 C 21.62719384 39.01452732 34.14824341 C 21.65889074 38.67542011 35.50092730 C 20.74315029 40.89194490 38.30918279 H 20.97997264 36.72359671 41.47646162 H 22.17600760 39.97972021 40.37717512 H 22.75006476 37.30597242 39.11105042 H 23.07646046 37.75640216 40.80143786 H 18.83782975 34.95997821 39.44625864 H 17.95581024 36.42860938 39.86601179 H 19.00159314 35.65086230 41.07597273 H 17.53420269 36.96451766 37.25030619 H 21.45933987 35.27350208 36.82631443 H 18.42237240 39.31987693 36.30628702 H 18.36047999 39.93374794 33.90434560 H 22.53140488 38.92346809 33.54593881 H 22.58520858 38.32413247 35.95672274 H 19.65407861 41.03847912 38.26060138 H 21.14459757 41.19589988 37.33216204 H 21.14722933 41.56994354 39.07039216 NAME = C21H18O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H18O/c1-15-13-19(14-16(2)21(15)22)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14H,1-2H3 # SMILES : CC1=C[C](C=C(C1=O)C)[C](c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DMFUSC03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.32784646 33.58912771 38.20458960 C 30.40244486 30.00273948 39.36832298 H 29.80947796 30.15252722 38.46630031 H 31.15055999 28.08725688 38.73534143 C 26.40296176 32.61833131 38.19535426 H 26.01775133 33.23291320 37.38178488 C 25.60391048 31.62212749 38.75967806 H 24.58883559 31.46296774 38.39635318 C 29.24839085 34.63661476 40.64545125 H 28.17120855 34.47233765 40.60037611 C 32.06496064 34.95009336 40.85824776 C 29.60568989 32.22916912 40.18782840 C 29.71819943 35.87909994 40.93954566 C 31.53790702 33.72249476 40.60087805 H 32.20971060 32.88238122 40.42133725 C 31.17263548 36.11098533 41.05454016 C 30.11628511 33.49357428 40.47010839 C 31.17210066 30.78523457 41.52250955 H 31.15570133 31.53183256 42.31587896 C 30.41129473 31.00474674 40.35798573 C 28.22652045 32.03449383 39.70053146 C 31.91199007 29.61553052 41.68082677 H 32.48424926 29.45892960 42.59515170 C 28.81656240 37.04829127 41.18313731 H 27.76198425 36.76787155 41.07467403 C 31.91299496 28.64339963 40.67864972 H 32.49454121 27.73005213 40.80238938 C 27.41668751 31.01691707 40.24097147 H 27.81432766 30.38860425 41.03772231 C 26.11612616 30.82265542 39.78490588 H 25.49832574 30.04255533 40.22957815 C 31.15540691 28.84222931 39.52144099 O 31.62783546 37.23878336 41.30651567 H 29.04425528 37.86657367 40.48506360 H 28.97528995 37.46264358 42.18899398 C 33.53879468 35.19888842 40.93064675 H 34.10737655 34.27489699 40.77095558 H 33.81338709 35.62564744 41.90592815 H 33.84770602 35.94310520 40.18274131 NAME = C20H22BrNO4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H22BrNO4/c1-10(26-12(3)23)8-14-11(2)19(24-4)20(25-5)17-15-9-13(21)6-7-16(15)22-18(14)17/h6-7,9-10,22H,8H2,1-5H3/t10-/m1/s1 # SMILES : COc1c(C)c(C[C@H](OC(=O)C)C)c2c(c1OC)c1cc(Br)ccc1[nH]2 # Smarts: Unknown # Reference code: DOCMEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.94807918 39.81233662 43.17670016 C 36.13545785 38.79438266 43.79631557 C 34.80066655 38.74037655 44.21951041 H 34.14713893 39.60272033 44.11432225 C 34.34793185 37.55261565 44.78013559 C 35.17335626 36.42790951 44.93624086 H 34.76975261 35.52091126 45.38154400 C 36.50405863 36.47238942 44.52620931 H 37.15072543 35.60396445 44.64827452 C 36.97751537 37.65732265 43.95930484 H 34.50761553 40.94656752 41.25575436 O 35.46519684 41.68049809 42.96537237 O 37.52250453 43.14905408 41.74542254 C 36.70734143 41.12350347 42.75282582 C 34.69520165 41.90102194 41.77193547 H 33.74265414 42.33023863 42.10103583 H 35.20371403 42.59806108 41.09131839 C 37.49473001 44.11598778 42.80546408 H 36.70262991 43.88687173 43.53314006 H 37.29347675 45.08476585 42.33417244 C 40.73869051 38.74363661 39.73258301 H 39.91573093 39.44201089 39.53305001 H 40.69116170 37.93787792 38.98986872 H 41.68932294 39.27927575 39.60793309 O 41.72113180 37.26337789 41.33342150 N 38.23739849 37.96092978 43.48171944 H 39.00861574 37.29615359 43.39235466 C 39.29736907 39.96310538 42.39720969 C 38.24033671 39.25726057 42.99146085 C 40.63108783 39.27640020 42.23724820 H 40.90058414 38.79439866 43.18933738 H 41.43054753 39.99377525 42.01341585 C 40.60292957 38.19534913 41.13932834 H 39.67916010 37.60763105 41.22600549 C 41.54730694 36.28667803 42.24745899 O 40.54460677 36.15270693 42.93396024 C 42.73244470 35.36061627 42.29508377 H 43.65722013 35.87683284 42.01872975 H 42.56973102 34.54600758 41.57492990 H 42.81428044 34.92081768 43.29338779 C 39.04596650 41.28544657 41.98919821 C 37.75978255 41.85197835 42.17806208 H 38.46682527 44.15580471 43.32341025 C 40.12771998 42.13636543 41.37163738 H 40.57515429 41.65893245 40.48948310 H 40.94483708 42.33027198 42.08271699 H 39.71894988 43.10037510 41.05507216 NAME = C16H21NO2S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H21NO2S/c1-2-13(15(19)11-18)14-8-9-17(16(14)20)10-12-6-4-3-5-7-12/h2-7,13-15,18-19H,1,8-11H2/t13-,14+,15+/m0/s1 # SMILES : OC[C@H]([C@H]([C@H]1CCN(C1=S)Cc1ccccc1)C=C)O # Smarts: Unknown # Reference code: DOJDAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.58704322 25.59283543 24.89489762 H 33.43609656 24.92153701 23.24565758 N 35.10677148 26.11535776 23.60979333 C 38.41771385 26.23485097 24.37208804 C 39.45076059 25.66191493 23.74864874 C 35.84914615 25.91013780 22.36191419 C 34.81815134 23.84801770 24.51075460 C 34.80661326 22.70909425 23.69916552 C 35.47807795 21.54913983 24.09133638 C 36.17224700 21.52094970 25.30098999 C 36.18677391 22.65378469 26.11921687 C 35.51310178 23.80974656 25.72849715 H 37.79627700 25.62377558 25.03549412 H 40.10603475 26.23229742 23.08698615 H 39.68570781 24.60660085 23.88601820 H 36.54512763 25.06459587 22.47163535 H 35.14540086 25.66702217 21.55230837 H 34.26559668 22.72969027 22.75120921 H 35.45908649 20.66765462 23.45047477 H 36.69738982 20.61704551 25.60909773 H 35.51912565 24.69253489 26.36921686 H 36.72064047 22.63425615 27.06933534 S 34.81260899 27.72069635 25.74821010 O 37.39185076 29.60262128 25.70434124 C 39.57526171 28.74611199 25.96171874 C 38.12972597 28.38121202 25.63542563 C 38.02780983 27.67983301 24.24985440 C 35.48549202 27.20136769 24.30912530 C 36.63418046 27.87355496 23.56786829 C 36.56764400 27.24844291 22.15834246 H 39.95568622 29.41848085 25.16669036 H 40.20400070 27.84599723 25.97688996 H 37.75893131 27.68876300 26.41126603 H 38.73786179 28.18039940 23.56856002 H 36.45638977 28.95502132 23.54283508 H 35.98248273 27.89361655 21.49050773 H 37.56007283 27.11186235 21.71287723 H 36.45441174 29.33755898 25.86615699 O 39.68205382 29.35773362 27.23945512 H 38.95714705 30.00760160 27.26964787 NAME = C8H2Cl2O3:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C8H2Cl2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H # SMILES : O=C1OC(=O)c2c1c(Cl)ccc2Cl # Smarts: Unknown # Reference code: SAZQOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.80901538 43.20476284 40.21005908 C 22.88389974 42.37808085 39.57652557 C 21.52276623 42.60872786 39.82473427 H 20.78128204 41.97527699 39.34079349 Cl 21.49292583 45.71505140 42.35919978 C 23.39413651 44.23247006 41.06661613 C 21.11035149 43.63032597 40.67609968 H 20.04836549 43.79074557 40.85412487 C 22.04255535 44.46230127 41.31352755 C 24.60936842 44.91836777 41.57271932 O 26.07228661 42.53820592 39.56610499 C 25.29247016 43.22640249 40.16219432 O 24.73737124 45.84463563 42.32284119 O 25.71719693 44.27322569 40.99761166 NAME = C24H16N2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C24H16N2/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)26-24-16-8-4-12-20(24)19-11-3-7-15-23(19)25(21)26/h1-16H # SMILES : c1ccc2c(c1)n1c3ccccc3c3c(n1c1c2cccc1)cccc3 # Smarts: Unknown # Reference code: DOPSAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.88874905 33.56935640 24.00650748 H 12.59205416 30.50203766 27.87026739 C 16.08934459 31.88430705 22.59394111 C 14.91091324 31.86090700 21.85272373 C 13.74791050 32.44921831 22.35963849 C 13.77411759 33.08073760 23.60128191 H 16.99269762 31.43657673 22.18000061 H 14.89997444 31.39076968 20.86973566 N 14.99764606 33.73229508 25.61092539 N 16.27122717 34.35243478 25.83480253 C 14.95601075 33.09793770 24.34288832 C 16.13015628 32.47912937 23.86489851 C 16.18291969 35.34878229 26.84055491 C 15.31110887 35.12776220 27.92729734 C 15.20470240 36.13425651 28.90014747 C 15.97599244 37.29068497 28.82019159 C 16.86053057 37.47527098 27.75289235 C 16.95419812 36.50841843 26.75409793 C 14.44016952 33.13190169 26.76236673 C 14.57678079 33.85753882 27.97161069 C 14.00626241 33.32609378 29.13420255 C 13.28715645 32.13224229 29.10528653 C 13.14446678 31.44115731 27.90055569 C 13.72704787 31.92997468 26.73182321 C 17.36506096 33.46039167 25.76510229 C 17.31553644 32.49360938 24.73053800 C 18.39390550 31.61183713 24.59213712 C 19.50996113 31.69977382 25.42277866 C 19.55096999 32.67241413 26.42359216 C 18.47900018 33.54542842 26.60530607 H 14.50723135 36.01060162 29.72846302 H 15.88067592 38.05804730 29.58797709 H 17.45890213 38.38338961 27.68654404 H 17.61604614 36.64038876 25.89889859 H 14.13408960 33.85244618 30.08001295 H 12.84833790 31.73819814 30.02097622 H 13.63356593 31.38089755 25.79648457 H 18.35539910 30.83794381 23.82562157 H 20.33974074 31.00579574 25.29558219 H 20.41531715 32.74238676 27.08391312 H 18.50164270 34.29045157 27.39872194 NAME = C18H21NO3S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H21NO3S/c1-23-16-11-13(20)7-8-14(16)19-18(12-5-3-2-4-6-12)15-9-10-17(21)22-15/h7-12,15,18H,2-6H2,1H3/b19-14+/t15-,18+/m1/s1 # SMILES : CSC1=CC(=O)C=C/C/1=N\[C@H]([C@H]1C=CC(=O)O1)C1CCCCC1 # Smarts: Unknown # Reference code: DOQPIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.34061271 38.19095716 34.91280950 C 38.62553252 40.59740997 32.78575478 C 39.54569531 40.20737245 35.58701044 C 36.95903196 38.01022068 35.00061625 O 36.33607237 37.44034720 34.14001186 C 36.52018501 38.62558622 36.26947002 C 37.58013041 39.16211997 36.88332308 C 41.55718434 39.91631310 37.16168195 C 38.80704983 38.92242676 36.05703858 H 40.21582274 39.89109853 34.76584560 H 41.16264237 38.98061268 37.58516816 H 38.47660402 40.32649199 30.67317941 H 39.37246344 39.81882444 32.92589502 H 37.59614353 39.70572498 37.82442008 H 39.53264310 38.28069484 36.58241630 H 35.48242143 38.62402844 36.58592952 H 42.16546914 39.62736401 36.28643285 C 42.45783476 40.59275749 38.20418709 H 43.27696249 39.91329300 38.48178239 S 36.58717388 43.10622082 35.25767101 N 38.54047383 41.15998652 35.18632103 C 37.08483002 42.33901818 33.76737651 C 38.14357254 41.31611308 33.96677426 C 37.10021352 41.89492658 31.34134607 O 36.68118832 42.14340369 30.20449785 C 38.13633904 40.86169929 31.55972919 C 36.60463668 42.60164450 32.52063739 C 40.99124547 42.17935841 36.19640386 C 40.42028881 40.84032187 36.69557256 C 41.88729489 42.85496219 37.23813083 C 43.01506573 41.92751670 37.70050882 C 35.32316518 44.25931922 34.66856610 H 41.57410155 41.99420504 35.27572509 H 35.83453778 43.34586988 32.32822090 H 34.96260627 44.77575800 35.56529579 H 41.27482462 43.14703305 38.10832389 H 39.76306150 41.06036034 37.55618102 H 40.16237362 42.84279108 35.91300623 H 42.30008344 43.78743920 36.82612089 H 35.74134618 44.99944657 33.97514781 H 43.70197881 41.74051069 36.85735165 H 43.61373284 42.41079334 38.48657463 H 41.87539659 40.76656408 39.12513957 NAME = C17H16N4O6:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H16N4O6/c1-26-14-5-12(20(22)23)3-10-7-19-9-18(16(10)14)8-11-4-13(21(24)25)6-15(27-2)17(11)19/h3-6H,7-9H2,1-2H3 # SMILES : COc1cc(cc2c1N1CN(C2)c2c(C1)cc(cc2OC)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: DORJAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.45629600 23.37262934 18.14715649 N 11.71126439 24.26478096 18.56435451 N 11.67946000 25.34508902 24.12387931 C 12.61761557 23.87096341 20.82458268 C 11.73702891 24.56203365 20.00611975 C 10.87975966 25.55033319 20.49560006 C 11.75586766 25.11298935 22.72844554 O 10.09662986 26.76177394 22.45202712 H 10.21930070 26.05586805 19.79810118 C 10.89137281 25.83226174 21.85659031 C 9.18785606 27.48673579 21.62255215 H 8.47072184 26.81182709 21.13110484 H 8.65080305 28.16174600 22.29525522 H 9.72116519 28.07457886 20.85992796 O 16.41730956 24.11081729 24.17932559 N 13.72423507 24.12175152 24.41388965 H 13.29418580 23.14042375 20.38481411 C 12.64125057 24.15757607 22.19028698 C 13.66914955 23.48414013 23.08772535 H 14.66118168 23.53156730 22.62524949 H 13.43035925 22.41778518 23.22569635 C 12.34822987 24.28596592 24.87456112 H 11.81773199 23.33571295 24.73805163 H 12.33709675 24.55079748 25.93888645 C 14.43296390 25.34721145 24.46505048 C 15.85348997 25.33179166 24.38314622 C 17.84229890 24.04011981 24.11713676 H 18.30034169 24.37812316 25.05908426 H 18.07721748 22.98393925 23.95624390 H 18.23816670 24.63683046 23.28119853 O 16.02570148 29.98694915 25.13024802 O 17.88185047 28.87018336 24.82753438 N 16.65107542 28.94417983 24.91436532 C 12.24381913 26.62713288 24.57808231 H 11.91918909 27.42292334 23.89862842 H 11.82233417 26.85967838 25.56876067 C 13.76369797 26.57591461 24.63447943 C 16.57441485 26.51079272 24.53164331 H 17.65905814 26.54203537 24.50235149 C 15.87806569 27.70212164 24.74874715 C 14.49311936 27.75507306 24.79399134 H 13.99931071 28.71653639 24.92277766 NAME = C17H16N4O4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H16N4O4/c1-10-3-5-14(20(22)23)12-7-19-9-18(16(10)12)8-13-15(21(24)25)6-4-11(2)17(13)19/h3-6H,7-9H2,1-2H3 # SMILES : Cc1ccc(c2c1N1CN(C2)c2c(C1)c(ccc2C)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: DORJEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.39861644 26.62927087 25.80470319 H 35.70803137 26.08582474 26.03051219 H 36.74101615 26.39939900 27.42821812 C 36.03721876 28.17799836 26.40740531 C 34.68344838 28.51568741 26.64659559 H 37.98561636 28.94963489 25.92324850 C 32.38388157 27.85578117 26.68532825 H 32.23106856 28.08823940 25.62372408 H 31.72604391 27.02256723 26.96352704 C 33.84638521 26.90922096 28.28203440 H 34.89647904 26.78594757 28.56283365 H 33.41659208 25.89822014 28.27812973 C 33.13163396 27.78176378 29.30785363 C 33.28886311 27.63182238 30.69741152 C 32.68287926 28.48515346 31.61543987 H 32.85254027 28.32352317 32.67681591 C 32.30024014 28.83802399 28.86551162 N 33.76518144 27.45757426 26.91869856 N 32.05910441 29.03695349 27.47297900 N 34.12723285 26.55653403 31.26425132 O 34.35214385 25.56449619 30.55918569 O 34.55119854 26.70197356 32.41247238 C 34.23553235 29.85613229 26.57479434 C 35.19708180 30.83508049 26.26625554 C 36.53888114 30.52699528 26.05923247 H 37.23554266 31.33061458 25.83498173 C 36.94409914 29.20231050 26.12260557 C 32.77718226 30.17765309 26.88209670 H 32.71790502 31.03515836 27.55878309 H 32.25430813 30.48267924 25.96534677 C 31.86255661 29.50222900 31.15105199 H 31.35390242 30.14975531 31.86542441 C 31.64902284 29.69630898 29.78375863 C 30.71081917 30.76983082 29.31354997 H 29.99022434 31.02443748 30.09952118 H 30.17044567 30.44843220 28.41424029 H 31.24424053 31.69686906 29.05242377 N 34.83349805 32.26216001 26.15817604 O 35.73173789 33.09633222 26.28717412 O 33.64874264 32.54309182 25.93619374 NAME = C5H9NOS:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C5H9NOS/c7-5(6-3-8)4-1-2-4/h4,8H,1-3H2,(H,6,7) # SMILES : SCNC(=O)C1CC1 # Smarts: Unknown # Reference code: HORZEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.65071885 19.39378776 19.89192861 H 21.04442376 19.03001749 21.76355831 S 19.08142942 21.09605708 16.31345065 H 19.81362606 19.96725313 16.45400352 N 19.35135774 21.38223405 19.07606700 H 19.62258901 22.35141237 19.20038160 C 18.41110028 21.06939026 18.03486646 H 17.59764128 21.80285489 18.03271194 H 18.00360509 20.07349038 18.22991817 C 20.16238998 20.40677617 19.61495248 C 21.17961222 20.90478991 20.58725719 H 21.17599021 21.97527742 20.79404805 C 22.52740891 20.20257517 20.60965516 C 21.56620742 19.98458609 21.73120838 H 21.76380065 20.45071287 22.69439057 H 23.40466200 20.82394977 20.77818536 NAME = C16H22O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H22O2/c1-10(2)12-9-8-11(3)16(18)15(12)13-6-4-5-7-14(13)17/h8,12-13,15H,1,4-7,9H2,2-3H3/t12-,13-,15+/m0/s1 # SMILES : CC(=C)[C@@H]1CC=C(C(=O)[C@H]1[C@H]1CCCCC1=O)C # Smarts: Unknown # Reference code: DOSDOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.55882561 38.08357768 39.15181452 H 37.50827480 37.07276620 37.70612073 C 38.43270988 39.00301004 37.38895141 H 37.49541667 39.50901152 37.10826489 H 38.91554215 38.68092809 36.45609162 H 38.77756032 40.42593354 38.95127561 H 38.84269259 41.44150164 36.56151085 C 38.97674327 42.89850412 38.99599864 C 37.58322412 43.17714702 38.49734366 H 36.91142923 43.43458530 39.32444860 H 37.15715396 42.30674537 37.97419659 H 37.56612411 44.00864063 37.77686578 H 38.53430044 43.25528419 41.04564303 O 41.65651446 39.94970978 38.80436267 O 41.00920983 39.72882472 35.81366008 C 40.56921188 39.39570152 38.76705192 C 40.32930630 38.07829756 39.48529824 H 39.83840054 38.33038710 40.44321095 H 41.30889937 37.64998194 39.73172491 C 39.43718901 37.10461202 38.70256434 H 39.98267765 36.74898075 37.81407461 H 39.22774628 36.21816370 39.31875488 C 39.35089522 40.02884162 38.08980721 C 39.72283294 41.22871350 37.20140325 C 40.83648641 40.88154719 36.19967300 C 42.69720669 41.62454698 34.63745571 H 42.26873929 41.06403989 33.79528264 H 43.44452676 40.96255564 35.09662297 C 41.63831526 41.99478261 35.63247050 C 41.36803509 43.26844846 35.98604539 H 41.92706911 44.07779949 35.50628560 C 40.34402277 43.66182660 37.00129453 H 39.42117715 43.97779785 36.47872427 H 40.68640087 44.55088273 37.55232713 C 40.04644573 42.52258625 37.98949075 H 40.97249176 42.32954182 38.55026960 H 43.20542344 42.51672333 34.25221738 C 39.28010391 42.97780144 40.29940861 H 40.28769695 42.76525938 40.65850971 NAME = C10H13N3S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H13N3S/c1-8-3-5-9(6-4-8)7-12-13-10(14)11-2/h3-7H,1-2H3,(H2,11,13,14)/b12-7+ # SMILES : CNC(=S)N/N=C/c1ccc(cc1)C # Smarts: Unknown # Reference code: VABHIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.44705510 25.88794849 39.42533952 N 39.88735305 26.21061984 38.19608843 H 39.45168027 26.94248690 37.62983003 N 41.52064320 24.60882361 38.37643306 H 41.09083001 24.46491905 39.28713866 C 40.96508611 25.56771959 37.61236605 C 37.87816284 26.26512717 41.21650124 C 36.72909416 25.80482349 43.77142094 C 38.43225651 26.53519298 39.90093842 H 37.94693289 27.32843594 39.30850343 C 38.40112473 25.27929283 42.07717958 H 39.25718149 24.69014184 41.75103431 C 36.77389057 27.01129098 41.66044717 C 36.21215016 26.78306449 42.91477733 H 35.35447682 27.37684236 43.23439068 C 37.83544025 25.05937597 43.32374110 H 38.25698696 24.29028368 43.97368211 C 36.12990358 25.55147845 45.12756828 H 35.27149066 26.20694757 45.31732126 H 35.78773587 24.51079638 45.22404000 C 42.65609056 23.81024724 37.96497480 H 42.89701322 23.11398906 38.77574960 H 42.43054477 23.24043016 37.05286613 H 43.53087953 24.44210056 37.75777468 H 36.86655734 25.72106999 45.92644692 H 36.35174459 27.78033743 41.01115543 NAME = C21H23NO4(3):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H23NO4/c1-2-26-21(25)19-17(16-11-7-4-8-12-16)13-18(23)22(20(19)24)14-15-9-5-3-6-10-15/h3-12,17-19,23H,2,13-14H2,1H3/t17-,18+,19-/m0/s1 # SMILES : CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)[C@@H](C[C@H]1c1ccccc1)O # Smarts: Unknown # Reference code: DOZTUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.49165842 39.45324773 39.10525876 C 45.34273551 39.07139557 41.08127112 H 46.10290881 39.54931076 41.71555826 C 45.90552342 37.70270099 40.64779029 H 45.10948241 37.11332443 40.16602097 C 47.04333570 37.74822381 39.61871933 C 48.28938723 38.95619581 37.90804616 C 47.75498770 39.18212909 36.51316028 C 47.69475980 40.46768527 34.45139528 C 46.75358061 39.58667618 33.91998004 H 46.36368589 39.74274260 32.91433236 C 46.31243615 38.50178031 34.68341963 H 45.58134713 37.80645108 34.27062638 C 46.80907318 38.30088399 35.96956129 H 46.46793208 37.45005578 36.56102785 C 44.08433945 38.91271945 41.91048945 C 44.13719341 39.11285116 43.29583434 H 45.08599788 39.39655369 43.75296539 C 43.00226605 38.94170204 44.08966935 C 41.79085837 38.56698773 43.50781897 H 40.90219103 38.43458535 44.12480757 C 41.72463609 38.36303409 42.12809989 H 40.78275091 38.06989648 41.66388551 C 42.86158573 38.53274424 41.33862020 H 42.78880526 38.36375510 40.26293012 C 46.39252061 36.91889580 41.86326406 C 46.20965113 34.87276720 43.04447027 H 45.98747910 35.42001824 43.97131461 H 47.29679835 34.71973372 42.99784710 C 45.44117285 33.57351453 42.94491046 H 44.35868348 33.75012655 42.98609514 H 45.71322435 32.91749402 43.78250415 H 45.67239228 33.04847479 42.00944126 O 47.71059577 36.73911692 39.40288149 O 47.16943843 37.35291778 42.68841684 O 45.81644571 35.70088019 41.91654095 H 43.06584283 39.10275307 45.16600892 C 46.50939691 40.16776603 39.15868136 H 46.35955953 40.63110690 38.16941061 C 45.16726953 39.93257299 39.82920112 H 44.73831848 40.90863833 40.08737901 C 48.18914558 40.26519621 35.74220125 H 48.92550113 40.95736218 36.15573857 H 48.04277572 41.31724647 33.86379166 O 47.24502623 41.06650076 39.99856999 H 48.04499729 41.34714204 39.52876697 H 48.80455873 37.98965332 37.98192087 H 49.02355573 39.73767196 38.16360065 NAME = C17H21F3NO5P:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H21F3NO5P/c1-4-24-15(22)10-14(17(18,19)20)21(13-8-6-5-7-9-13)27(23)25-11-16(2,3)12-26-27/h5-10H,4,11-12H2,1-3H3/b14-10- # SMILES : CCOC(=O)/C=C(/C(F)(F)F)\N(P1(=O)OCC(CO1)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: DUBYUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 5.55271824 21.90435343 15.11561296 H 6.10682509 20.32489109 14.49649366 C 9.61314658 17.86941190 17.66979971 H 9.57852931 16.97827145 17.04336168 H 11.71242118 17.66176431 18.12532932 P 6.76367646 21.60097221 17.69508354 F 7.21770857 18.31372400 20.91579037 F 5.38686510 19.22256851 21.67445956 O 8.12051002 22.28133103 17.16783603 O 6.38624852 20.58373984 16.49878753 O 5.68033781 22.51305815 18.10597039 O 8.13523877 23.21234015 20.26309169 O 6.15091215 23.87312029 21.15708309 N 7.32107175 20.56669861 18.89412663 C 8.07839232 22.83905617 15.83012741 C 7.71008545 21.78586174 14.77014477 C 6.36151447 21.15728607 15.16516828 C 7.53200940 22.49693391 13.42107667 C 8.80664287 20.71370295 14.67337400 C 8.50261667 19.75857816 18.67156420 C 8.45289445 18.61884325 17.86680051 C 10.80932321 18.25218041 18.27898805 C 10.84768447 19.39102410 19.08717996 C 9.69585810 20.15047090 19.28396177 C 6.71163972 20.53008137 20.16795126 C 6.19855435 19.15619308 20.59133135 C 6.49950065 21.58961795 20.96440858 C 7.03950319 22.95143648 20.72449406 C 6.51631079 25.25596909 20.90477582 C 5.35515741 26.12170720 21.34113852 H 7.36173133 23.67637409 15.81569631 H 9.08459845 23.23985542 15.65274915 H 8.46729651 22.98268170 13.10998037 H 7.25734232 21.77974617 12.63507300 H 6.74894599 23.26707792 13.46492038 H 8.97380696 20.21114048 15.63270502 H 9.75847725 21.16407160 14.35904745 H 8.53625119 19.94843327 13.93232376 H 7.51017950 18.32968174 17.40682296 H 11.78109557 19.69492078 19.56064004 H 9.70388922 21.05771571 19.88736928 H 5.87374389 21.46788930 21.84577762 H 6.73460097 25.35963881 19.83285633 H 7.43828969 25.48214199 21.45948407 H 5.59484206 27.17836745 21.16224775 H 4.44764786 25.87466785 20.77621716 H 5.14431577 25.99569040 22.41089106 NAME = C25H15ClN2O2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C25H15ClN2O2/c26-19-10-5-18(6-11-19)24-15-22(17-7-12-20(13-8-17)28(29)30)25-21-4-2-1-3-16(21)9-14-23(25)27-24/h1-15H # SMILES : Clc1ccc(cc1)c1nc2ccc3c(c2c(c1)c1ccc(cc1)N(=O)=O)cccc3 # Smarts: Unknown # Reference code: DUCTEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.27926462 10.48667970 19.94351847 H 9.86524356 9.72222971 19.43547509 C 8.46668641 11.34481614 19.27010971 H 8.39066677 11.29835723 18.18279077 N 10.22512064 9.64719980 21.93979202 C 10.42977033 9.69212452 23.25480003 C 7.64810714 12.28824175 19.96711979 C 7.72125218 12.38172667 21.39393279 C 5.86715226 13.97344915 21.32034569 H 5.15109826 14.59793374 21.85404025 C 5.85457655 13.93329640 19.91569813 H 5.14549698 14.54184581 19.35521644 C 6.72683692 13.08946669 19.25598951 H 6.70326929 13.01166288 18.16812979 O 8.26555299 17.27480922 26.52429112 O 7.23973363 15.93941362 27.91895435 N 7.86819782 16.16399635 26.88214494 C 9.90151049 10.74428073 24.03419581 H 10.20725530 10.86479065 25.07232286 C 9.06742922 11.70043277 23.47063567 C 8.70659465 11.57514281 22.09637915 C 6.77531272 13.21487808 22.03828313 H 6.73352064 13.25182551 23.12227032 C 8.71287694 12.85690679 24.33413167 C 8.01552634 12.66857617 25.53777056 H 7.67347410 11.66997823 25.80799340 C 7.73258016 13.74515901 26.37318348 H 7.18185505 13.62025334 27.30253111 C 8.16702018 15.01417647 26.00026749 C 8.87818444 15.23132154 24.82053895 H 9.20853630 16.23736631 24.57323455 C 9.14558608 14.14993768 23.99152756 H 9.69297333 14.30090543 23.06214346 Cl 13.91605669 5.36988321 25.58108495 C 11.28050297 8.63510106 23.84593834 C 11.27083617 8.35650884 25.22213080 H 10.61066535 8.90794752 25.89093003 C 12.07432230 7.35559805 25.76138675 H 12.05443128 7.13976499 26.82789813 C 12.90452291 6.61922723 24.91595182 C 12.92989045 6.87024408 23.54231926 H 13.58274733 6.28634250 22.89596361 C 12.11869716 7.86990169 23.01812557 H 12.12079933 8.07723379 21.94954353 NAME = C17H16N4O6(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H16N4O6/c22-20(23)16-6-2-14(3-7-16)12-18-26-10-1-11-27-19-13-15-4-8-17(9-5-15)21(24)25/h2-9,12-13H,1,10-11H2/b18-12+,19-13+ # SMILES : O=N(=O)c1ccc(cc1)/C=N/OCCCO/N=C/c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: DUCTUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.47952897 51.76815790 60.64788499 N 46.12228311 54.01888041 60.75708390 O 46.35659509 53.11075860 61.77432016 C 45.00613811 54.64111933 60.92673222 H 44.37184900 54.41983410 61.79491671 C 44.55970251 55.65023336 59.97586341 C 45.31081440 55.99439727 58.83295284 H 46.25884281 55.49182360 58.65056959 C 44.84991218 56.95938001 57.95192281 H 45.41347949 57.23899240 57.06491480 C 42.86401042 57.27255698 59.33035230 C 43.33472195 56.30310617 60.20775656 H 42.74691068 56.04394533 61.08876446 H 47.05345026 50.93373030 62.99704253 H 47.42668318 53.15262339 64.21621502 O 43.83695288 58.87364457 56.28867764 N 43.13707631 58.61646768 57.27171137 O 42.05644268 59.15417401 57.52775271 C 43.62943025 57.58885744 58.21065066 H 41.91994116 57.78627984 59.49500313 H 48.75917572 50.93379212 62.54496873 H 48.38581866 53.15260352 61.32574575 C 48.21424271 52.41435960 64.01111702 H 48.33295909 51.76819923 64.89413866 C 47.90628872 51.59107036 62.77100476 N 49.69020861 54.01890975 64.78497829 O 49.45592775 53.11079073 63.76772934 C 50.80639105 54.64109915 64.61539456 H 51.44072225 54.41977426 63.74725094 C 51.25281866 55.65021351 65.56626629 C 50.50167193 55.99443755 66.70913643 H 49.55362329 55.49189584 66.89150373 C 50.96256524 56.95944102 67.59015035 H 50.39897062 57.23909997 68.47712649 C 52.94853278 57.27250810 66.21179110 C 52.47782961 56.30303986 65.33440303 H 53.06566838 56.04382979 64.45342812 N 52.67542783 58.61650840 68.27036324 O 53.75609898 59.15415366 68.01435280 C 52.18307174 57.58887937 67.33144505 H 53.89262560 57.78619505 66.04716338 O 51.97552326 58.87374580 69.25336106 NAME = C12H27P9:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C12H27P9/c1-10(2,3)13-14(11(4,5)6)17-18-15(12(7,8)9)19-20(16(13)18)21(17)19/h1-9H3/t13-,14-,15-,16-,17+,18-,19+,20-,21+/m1/s1 # SMILES : CC(p1p2p3p4p(p1C(C)(C)C)p2p(p34)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: DUFBUB10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 143, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.38276680 44.17337515 31.25645178 H 45.28920337 43.41958896 34.09884807 P 47.87931802 49.68307676 32.88419496 P 46.05165880 50.75914076 32.19894212 P 44.35355355 49.56357417 33.02474045 P 45.03832374 51.40249325 34.07328315 P 46.14799842 50.50423408 35.79279134 P 47.24607603 48.86629131 34.83529523 P 45.32098491 47.94592039 34.23027251 P 45.91095436 46.75210088 32.46254120 P 47.91356505 47.66258822 31.95180868 C 48.21041352 52.46911682 35.16684082 C 46.41364689 45.07580319 33.26022543 C 47.03942996 44.23641471 32.13558943 C 45.09180083 44.43123142 33.71118084 C 47.38714202 45.17820775 34.43780612 C 47.84505520 47.96418162 30.05580604 C 48.07506681 46.57583946 29.43084342 C 49.03109266 48.88202762 29.71800862 C 46.53744783 48.55037148 29.51925016 H 48.89177401 53.23730290 35.56648944 H 47.56496051 52.95385486 34.42218334 H 48.82255990 51.72142037 34.64591851 H 48.00818698 44.64384694 31.81711576 H 44.37912731 44.34169191 32.87978483 H 44.60953287 45.00848075 34.51138648 H 47.64789650 44.16786728 34.79191869 H 46.94849028 45.72102732 35.28553554 H 48.31858674 45.68519477 34.15262906 H 46.57697776 48.59164967 28.41886895 H 46.36371128 49.57266420 29.87982617 H 45.67003070 47.94028452 29.80287770 H 49.14818072 48.94312265 28.62482915 H 49.97386415 48.50352101 30.13717144 H 48.87852434 49.90175666 30.09578105 H 48.17104165 46.68119701 28.33908939 H 47.23161752 45.89964581 29.62219284 H 48.99136564 46.10130393 29.80737119 C 47.40073374 51.85501800 36.31158452 C 48.33509699 51.19423673 37.33893707 C 46.54849632 52.93658701 37.00107199 H 48.98347537 51.96103668 37.79067798 H 48.98193596 50.43840631 36.87410664 H 47.77323502 50.70921154 38.14900011 H 47.20847240 53.71781307 37.40894254 H 45.95970581 52.52320765 37.83098579 H 45.85552972 53.42121366 36.29950637 NAME = C21H18ClNO:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C21H18ClNO/c1-21(2)11-17-20(18(24)12-21)19(13-6-4-3-5-7-13)15-10-14(22)8-9-16(15)23-17/h3-10H,11-12H2,1-2H3 # SMILES : Clc1ccc2c(c1)c(c1ccccc1)c1c(n2)CC(CC1=O)(C)C # Smarts: Unknown # Reference code: DUJMUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.00159459 28.06385804 11.55284625 C 34.33315136 27.14453085 12.36302258 H 34.48469359 28.95237772 11.19117767 H 33.29103149 27.31141246 12.63519926 H 38.44833185 18.86147490 10.53821215 H 37.64458252 19.53750448 9.10687265 O 35.93656880 23.98872797 10.39783324 N 38.50823435 22.40608048 14.10648235 C 38.22661122 23.49685581 14.86680120 C 38.67082388 23.50462427 16.21290789 C 38.44289049 24.59088260 17.02621404 C 37.75924047 25.71595729 16.50949504 C 37.30440558 25.75104132 15.21078963 C 37.51783888 24.63389855 14.36158310 C 37.05707715 24.59142446 13.01213804 C 37.34732985 23.45590984 12.25242240 C 36.82293690 23.28272674 10.85767590 C 37.42401071 22.15360455 10.04322880 C 37.60740245 20.85253578 10.85106900 C 38.51951545 21.18582402 12.04326875 C 38.10780377 22.39433064 12.84727310 C 36.32798311 25.77156958 12.47390125 C 36.99745622 26.70331477 11.67047030 C 36.33650228 27.84148398 11.21173865 C 34.99357644 26.00897216 12.82830993 C 36.24336370 20.33021712 11.33878006 C 38.27571514 19.78765619 9.97124554 H 38.60847508 20.33672545 12.73469202 H 39.54012523 21.37609047 11.66407920 H 36.78184214 26.62736175 14.83406242 H 34.47067183 25.28962698 13.45844114 H 38.78557273 24.60115466 18.05942460 H 38.03929875 26.52770416 11.40193527 H 35.73494026 21.04484603 12.00078687 H 36.78560347 22.00578036 9.16236771 H 39.20234724 22.62606991 16.57602380 H 38.41196935 22.49183886 9.68119542 H 36.86776794 28.55787024 10.58517232 H 39.24682359 20.13536767 9.59077556 H 35.57427704 20.13411913 10.48958109 H 36.36625936 19.39172391 11.89674951 NAME = C26H18N2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C26H18N2/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)27-28-26-23-17-9-7-15-21(23)22-16-8-10-18-24(22)26/h1-18H # SMILES : c1ccc(cc1)C(=N/N=C/1\c2ccccc2[C]2C1=C[CH]C=C2)c1ccccc1 # Smarts: Unknown # Reference code: DUNFOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.35538181 47.85034382 51.33855607 C 41.88991789 49.08964947 50.97138783 H 41.72238512 45.90389835 52.19368141 H 40.29695650 47.64995568 51.17207129 H 41.25232894 49.85109619 50.52121848 H 42.76539585 51.97473245 50.05145722 C 48.31071657 45.60272353 48.52014593 C 47.68003238 46.84746937 48.49458446 C 47.80010820 47.71709240 49.57798755 H 48.21169878 44.92198802 47.67474535 H 47.09028570 47.14446006 47.62749753 H 47.31408981 48.69191495 49.54843058 N 46.40704846 48.12552944 52.34740923 N 47.61288506 48.64017972 52.54236394 C 43.52283960 47.09073156 52.13985162 C 43.24530228 49.32563611 51.19333638 C 44.08666683 50.49862640 50.92486331 C 43.77990118 51.73996912 50.37488137 C 46.42445862 51.16160092 51.20887103 C 45.41330248 50.20928557 51.34108550 C 45.42922472 48.84013416 51.88347313 C 44.05589659 48.32442708 51.77820246 C 48.66117698 48.25186055 51.88033833 C 48.56117455 47.35321840 50.69853881 C 49.20349716 46.10550500 50.71038330 C 49.07159115 45.23325906 49.63134646 C 49.97477587 48.74721338 52.33391268 C 50.13390655 49.27651368 53.62824803 C 51.36794029 49.76048375 54.04716379 C 52.46944859 49.72896530 53.18493423 C 52.32300427 49.20846207 51.89908690 C 51.08731966 48.72010160 51.47566073 H 44.15842984 46.32538176 52.58456209 H 47.44074209 50.94532334 51.53221900 H 49.79998819 45.81859724 51.57652390 H 49.56548391 44.26193639 49.65783446 H 49.27265399 49.29657251 54.29470482 H 51.47665068 50.16102999 55.05523653 H 53.43600715 50.10784753 53.51683702 H 53.17411979 49.18409908 51.21856452 H 50.97829170 48.32216270 50.46744060 C 44.79830097 52.69155647 50.24482288 C 46.10319760 52.40842494 50.65994097 H 44.57109882 53.66714615 49.81479403 H 46.87988721 53.16514391 50.55272224 NAME = C19H18Cl2O4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H18Cl2O4/c20-15-7-3-1-5-13(15)17-22-9-19(10-23-17)11-24-18(25-12-19)14-6-2-4-8-16(14)21/h1-8,17-18H,9-12H2/t17-,18-,19-/m1/s1 # SMILES : Clc1ccccc1[C@@H]1OC[C@]2(CO1)CO[C@@H](OC2)c1ccccc1Cl # Smarts: Unknown # Reference code: DUNWOZ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 70.38073713 77.15809285 76.47475952 C 69.91504890 74.49004533 76.05884776 C 69.23024700 73.30424511 76.34463214 H 69.49519483 72.41111445 75.78188383 C 68.22977303 73.26577973 77.31297532 C 67.89710612 74.42578655 78.01352694 H 67.11448308 74.40820025 78.77167295 C 68.56456639 75.61938825 77.74552178 H 68.31699553 76.53371204 78.28144465 C 69.56661434 75.64278602 76.77525507 H 72.87320142 67.74989122 69.91622903 H 75.00248137 67.41874041 68.65435386 Cl 77.32919296 71.01193157 70.93052534 O 73.59975064 70.99206210 73.30601745 C 73.73544233 68.38479241 70.11668631 C 74.92472251 68.19925246 69.41088761 C 76.02580928 69.01276135 69.67136710 H 76.96151530 68.88105318 69.13134497 C 75.92716055 70.01251992 70.63926812 C 74.74304179 70.21482561 71.36067987 C 73.65188864 69.38491686 71.08256222 H 72.73515506 69.53645178 71.64927303 C 74.62878941 71.30810329 72.38950324 H 75.58141077 71.42559829 72.94927236 C 73.49824239 71.99705711 74.31853813 H 74.43191027 72.01854063 74.91392550 H 72.67541152 71.69398733 74.97502899 O 74.35987151 72.52825838 71.70504109 O 72.25727158 74.39468910 75.70988276 O 70.82332104 73.44687708 74.11407099 C 74.31205924 73.61708829 72.62933711 H 74.10102298 74.51499827 72.03252169 H 75.30515631 73.74563583 73.10552322 C 73.24418772 73.38826779 73.70769335 C 71.83112127 73.46771616 73.09945020 H 71.73627362 74.39562892 72.50220927 H 71.63040236 72.61240260 72.44518980 C 73.34199061 74.47866246 74.78329624 H 74.26007771 74.38086285 75.37869952 H 73.34680046 75.47886619 74.30468583 C 71.01183013 74.50930372 75.02762669 H 71.00965542 75.46773894 74.46552558 NAME = C21H20N4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H20N4/c1-24-12-14-25(15-13-24)21-19-8-3-2-6-16(19)17(10-11-22)18-7-4-5-9-20(18)23-21/h2-10H,12-15H2,1H3/b17-10+ # SMILES : N#C[CH]C1=c2ccccc2=C([N]c2c1cccc2)N1CCN(CC1)C # Smarts: Unknown # Reference code: DUNXEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 34.99541463 32.81450444 38.22356696 N 33.03241819 31.39000430 36.72423592 C 35.94137912 33.52346979 38.93497535 C 33.77782780 33.48801292 37.78428749 C 33.25101680 32.81846752 36.51988272 C 34.26701579 30.73825505 37.14528924 C 34.80093298 31.37656839 38.41998011 C 32.45078135 30.75405084 35.55409332 H 33.01044536 33.45321691 38.57892447 H 34.01632440 34.54079885 37.60314005 H 33.96698069 33.00580944 35.68610849 H 32.29410790 33.28243570 36.24043189 H 34.05835184 29.67516747 37.33319251 H 35.05114218 30.79025008 36.35359218 H 35.74485441 30.90921186 38.71468879 H 34.07301802 31.21606986 39.23712095 H 31.49578666 31.23666336 35.30716065 H 32.25324706 29.69508294 35.76761499 H 33.10584934 30.80821871 34.65649640 H 35.87792485 37.27403340 38.78720286 C 37.32492850 33.77921345 41.49850737 C 37.20101504 35.20630861 41.14884841 C 36.48783353 35.60267493 39.98259104 C 37.24169975 32.84642882 39.16759146 C 37.87952953 32.92935874 40.42188919 C 37.82011864 36.18036817 41.94910761 C 37.86480370 32.14068806 38.12586532 C 39.08424817 31.50310556 38.32428575 C 39.69575995 31.55142881 39.57958510 C 39.10042674 32.26393986 40.61495594 H 37.37686435 32.10487102 37.15185509 H 39.55833770 30.96798642 37.50200436 H 40.64499563 31.04408567 39.74882544 H 39.58928659 32.32657111 41.58615032 N 37.30593350 30.86800880 43.51301825 C 37.05941036 33.32435426 42.75018585 C 37.20539946 31.97372345 43.15261125 H 36.68173152 34.01285961 43.50756437 H 38.37269198 35.85773291 42.83221216 C 37.77723301 37.52798917 41.60860550 C 37.09386471 37.92117170 40.45211699 C 36.44871111 36.97643550 39.66627715 H 37.05493860 38.97392838 40.17187127 H 38.27719755 38.26570211 42.23488622 NAME = C19H16N2O2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C19H16N2O2S/c1-2-23-19(22)18-17(13-8-4-3-5-9-13)15-12-24-16-11-7-6-10-14(16)21(15)20-18/h3-11H,2,12H2,1H3 # SMILES : CCOC(=O)c1nn2c(c1c1ccccc1)CSc1c2cccc1 # Smarts: Unknown # Reference code: DUPKII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.70660265 48.49257985 46.35347320 C 30.77261369 47.50227454 46.66772495 C 31.14235071 46.44503556 47.49995295 H 31.42447239 49.32389818 45.70707609 H 29.76139316 47.55497296 46.26477036 H 32.73448344 45.53351892 48.63805782 H 36.08069999 45.96337045 43.71328026 C 33.93923331 46.30836816 43.46337374 H 33.96120579 46.28561268 42.36573591 H 33.17813253 47.03238851 43.78156221 S 34.95566088 46.36405600 52.13915898 O 35.20196293 46.72012253 45.44177933 O 37.34485490 47.47751211 45.58463438 N 36.47275984 47.24861222 49.63871395 N 37.03801369 47.21006712 48.41914328 C 34.31225151 47.46827265 50.83458128 C 35.10173881 47.30211059 49.58838847 C 37.25672448 47.19627472 50.81271757 C 38.62039309 47.49327690 50.75115183 C 39.40569654 47.38166970 51.89427081 C 38.82924132 46.98654519 53.10446357 C 37.46516463 46.71414516 53.17236768 C 36.65997787 46.80972487 52.03033185 C 34.75102086 47.28835374 48.24568329 C 36.00747325 47.23538635 47.56516688 C 33.38434643 47.36463943 47.70144351 C 32.99965148 48.42571452 46.86731786 C 32.43847123 46.37613151 48.01200110 C 36.29419689 47.17154682 46.10995476 C 35.30410787 46.68809614 43.99762157 H 34.34142785 48.50682504 51.19893774 H 33.26441522 47.19270965 50.67402817 H 39.04161536 47.78894161 49.79250917 H 40.46944163 47.60872832 51.83985773 H 39.43936885 46.90408292 54.00323069 H 37.00661696 46.42581616 54.11800149 H 33.72703949 49.19957204 46.62193310 H 35.63150824 47.67690361 43.64567673 H 33.63712426 45.31603751 43.82175077 NAME = C8H16PSe:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H16PSe/c1-6-3-8-4-7(2)9(6,10)5-8/h6-9H,3-5H2,1-2H3/t6-,7+,8+ # SMILES : C[C@@H]1C[C@@H]2C[P@@]1([Se])[C@H](C2)C # Smarts: Unknown # Reference code: MIRJEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.17277095 21.28782981 25.85372738 H 12.69318530 22.09995747 26.41288355 H 12.54760134 20.38876836 25.90902880 C 13.86910321 19.12488336 23.13502395 H 14.55412632 18.27560727 22.99694035 H 13.47085774 19.41335369 22.15414649 H 13.02379202 18.77713684 23.74558023 C 14.32164952 24.43438812 24.69725257 H 13.51318422 24.52559809 25.43641515 H 13.92943689 24.78548153 23.73453721 P 13.50822486 21.77430439 24.10412603 Se 12.02259310 22.30845177 22.71926294 C 14.82952999 22.99911677 24.59786719 H 15.60218579 22.94051957 23.81749811 C 15.35258423 22.40911650 25.94251511 H 16.44475051 22.29098277 25.92910452 H 15.11531294 23.10939346 26.75713030 C 14.65112594 21.05672442 26.21153437 H 14.79765899 20.73781018 27.25264911 C 15.14534245 19.97217451 25.22518439 H 14.76538550 18.99049324 25.54488219 H 16.24207175 19.90776020 25.22719722 H 15.40562457 20.63631278 23.13916168 H 15.13602052 25.10536637 25.00738588 NAME = C12H13NO6S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H13NO6S/c1-8(12(16)17)13-20(18,19)10-5-2-9(3-6-10)4-7-11(14)15/h2-8,13H,1H3,(H,14,15)(H,16,17)/b7-4+/t8-/m0/s1 # SMILES : OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)C # Smarts: Unknown # Reference code: ANONEX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 40.10747055 32.71218000 22.95762893 O 39.38774212 31.71307576 22.19974145 N 41.60225658 32.03367147 23.25293840 H 40.21442590 32.93981917 20.08607007 O 39.63678142 33.22519107 24.22545470 C 42.61314265 32.74986284 24.02855523 H 42.07949330 33.34190987 24.78258510 H 42.09982549 39.45657926 15.65389746 O 41.85608867 38.58201019 16.01376411 O 42.07618774 39.79918406 17.91575910 C 41.82728325 38.73793098 17.37355209 C 41.46445999 37.47388368 18.03973782 H 41.27591349 36.61729078 17.39353260 C 41.37565476 37.41737029 19.38353972 H 41.58395453 38.34598381 19.92304666 C 41.03437266 36.26332430 20.20486765 C 40.75058627 34.98858345 19.67062083 H 40.76953124 34.83139018 18.59278805 C 40.44125772 33.92116399 20.49978089 C 40.40340746 34.11230135 21.88674272 C 40.66370261 35.36584554 22.44300565 H 40.61328368 35.50398755 23.52143307 C 40.98075054 36.42771391 21.60174379 H 41.19098485 37.40822219 22.02958486 O 43.67545812 33.31983805 21.94846150 C 43.46478053 33.74061822 23.22678741 H 44.06923808 31.12043555 24.01289875 C 43.53812330 31.75024029 24.73914462 H 42.94016978 31.10471275 25.39207601 H 44.28102942 32.28415928 25.34396947 H 44.23833293 33.99762507 21.52652426 O 43.93900057 34.75804433 23.67947111 NAME = C22H19NO:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C22H19NO/c1-16-10-9-15-20(17(16)2)23-21(18-11-5-3-6-12-18)22(24)19-13-7-4-8-14-19/h3-15H,1-2H3/b23-21- # SMILES : O=C(/C(=N\c1cccc(c1C)C)/c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DUTLUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.77975154 33.17239038 32.80113942 C 18.41686576 33.04576205 33.07042773 C 17.49544615 33.84656821 32.38622048 C 17.93410439 34.76702013 31.44206882 H 21.28915524 34.17338297 31.64126153 H 20.50190611 32.54948883 33.32844058 H 18.07031487 32.32335549 33.80948413 H 16.42953431 33.74745312 32.59200931 O 21.73339526 35.04520848 29.16123656 N 18.92108463 36.73049820 29.65799548 C 19.29978442 37.67617204 28.69039551 C 19.01664257 39.03991415 28.93294780 C 19.36150424 39.99241272 27.95496997 C 19.93497660 39.57129605 26.74838969 C 20.17163207 38.22072663 26.50035468 C 19.86329263 37.27153675 27.46784886 C 19.12518911 41.46006638 28.19758014 C 21.24794208 35.95402175 29.82392936 H 20.19297598 40.31598997 25.99424949 H 20.60243522 37.90478692 25.55020786 H 20.03477495 36.21239431 27.28271145 H 19.47564560 42.05801141 27.34804728 H 19.64985416 41.81337768 29.09798871 H 18.05803924 41.68398720 28.34674059 H 23.61280927 36.74046688 28.87355876 C 18.39638452 39.45189689 30.23924964 C 19.76162479 35.91150205 30.18740165 C 19.30577827 34.90214090 31.16311759 C 22.03226664 37.13490355 30.27359251 C 23.26925068 37.40207214 29.66799135 C 24.02070803 38.49921417 30.07346772 C 23.55107503 39.32961253 31.09699282 C 22.32677504 39.06146315 31.71274005 C 21.56511603 37.97143906 31.29788613 H 19.13859054 39.91170650 30.91160294 H 17.97603717 38.58139590 30.75625352 H 17.59857423 40.19291635 30.09397211 H 17.23104865 35.39871367 30.90079855 H 24.97439610 38.71473786 29.59201692 H 24.14245437 40.18867945 31.41423507 H 21.96498791 39.70503378 32.51443031 H 20.60642664 37.76388199 31.77254499 NAME = C20H19N3O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H19N3O3/c24-19-14-17(15-6-2-1-3-7-15)21-16-8-4-5-9-18(16)23(19)11-10-22-12-13-26-20(22)25/h1-9H,10-14H2 # SMILES : O=C1OCCN1CCN1C(=O)CC(=Nc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: DUTMEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.42114840 22.61855828 31.29707320 H 31.47021851 21.79076549 32.01720867 H 30.85531711 22.30269298 30.41409523 C 33.69418903 19.48611597 32.18718025 H 34.31169178 19.20968942 31.33287528 H 32.26192956 17.89606649 31.87058206 N 34.64230460 22.86865916 34.43861125 C 33.63984870 22.15992901 34.84366519 C 32.81605636 22.60458215 36.03416524 H 32.21072381 21.81305782 36.47808153 H 33.49050334 23.02290446 36.79493155 C 33.26192823 20.95944387 34.07007390 C 34.04983525 20.57923616 32.96651421 H 34.92703482 21.17800539 32.72884190 C 32.54147943 18.75129107 32.48592385 C 31.74698540 19.12312853 33.57043529 H 30.84114999 18.56386566 33.80359585 C 32.10264356 20.21799363 34.35842593 H 31.45041970 20.50721854 35.18007171 N 32.12563104 24.57274644 32.27372988 O 34.30519754 24.52009855 31.45167354 H 31.56615495 26.60142478 32.37861540 C 33.18304521 24.07372723 31.53923784 C 30.88050252 23.90209030 31.94225124 H 30.27732081 24.50751028 31.24004571 N 32.54833961 24.85130970 35.14444489 O 30.69769188 23.48919538 35.28429026 C 33.93993274 25.06921250 35.34550711 C 34.35632428 26.32023215 35.82916738 H 33.60237458 27.05470285 36.11024567 C 35.70152458 26.62899380 35.97571540 H 35.99288830 27.60355191 36.36553466 C 34.92464178 24.10142634 34.99179624 C 31.89539914 23.67816393 35.48537639 C 31.78581751 25.84436151 34.38484713 H 31.92037282 26.84732334 34.80929160 H 30.73100365 25.57065886 34.49802424 C 32.20334591 25.86738436 32.90561810 H 33.24730560 26.19347015 32.80247545 H 30.28106478 23.68794761 32.83658715 C 36.67388009 25.68623501 35.61858194 H 37.73247137 25.92421782 35.71674413 C 36.28486468 24.45388393 35.12258944 H 37.01879592 23.71323009 34.80848532 NAME = C11H8N4O4:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H8N4O4/c16-14(17)8-4-5-9(10(7-8)15(18)19)13-11-3-1-2-6-12-11/h1-7H,(H,12,13) # SMILES : O=N(=O)c1cc(ccc1Nc1ccccn1)N(=O)=O # Smarts: Unknown # Reference code: AQILES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.52412320 24.82325196 18.41569949 O 18.17108672 25.43196865 20.47586552 C 20.21413677 24.41869658 19.95080426 C 20.95611598 23.86374138 18.91008988 H 20.53558957 23.82828550 17.90922240 C 20.73752736 24.48303176 21.28792621 N 19.98833095 25.03206648 22.28789310 H 19.07644757 25.35514152 21.93503699 N 21.38578381 24.83557917 24.19556136 C 20.22868906 25.22442674 23.64821543 C 19.19886173 25.83979940 24.39086824 H 18.27160407 26.14068056 23.90314474 C 19.39796176 26.04878907 25.74577255 H 18.62013219 26.52185687 26.34447190 C 20.60410544 25.64601770 26.32892491 H 20.80020591 25.79183531 27.38943744 C 21.55555732 25.04828737 25.50872129 N 22.99467718 22.78135972 18.05916488 O 24.11895591 22.34590636 18.32756974 O 22.47761396 22.76297381 16.93937481 C 22.21910637 23.36465601 19.16300329 C 22.76518836 23.40871496 20.45259647 H 23.76247727 23.00770617 20.61954933 C 22.04035729 23.95544633 21.49014450 H 22.44562569 23.99897844 22.49602047 H 22.51267550 24.71714421 25.91782084 NAME = C9H15NO2(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H15NO2/c1-6(2)3-7-4-8(11)5-9(12)10-7/h6-7H,3-5H2,1-2H3,(H,10,12)/t7-/m0/s1 # SMILES : CC(C[C@H]1CC(=O)CC(=O)N1)C # Smarts: Unknown # Reference code: ARUCEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.79719587 15.89947034 17.85525027 H 10.78984014 15.64430153 19.28430102 C 10.38555120 17.46322343 18.19311569 O 9.17819019 17.30818735 18.15647733 H 10.30645701 19.45824650 17.42617074 O 13.18858747 16.17394658 20.23225619 C 11.06708681 18.74855966 17.76795986 H 11.75926890 18.53512805 16.93574284 C 11.86905084 19.32472960 18.94512107 H 11.14525319 19.65690408 19.71139109 C 12.75051976 20.51674221 18.54766622 H 13.31586298 20.83609756 19.44184884 H 13.49782264 20.15823717 17.82100445 C 12.02592097 21.74558631 17.97067905 H 11.51062639 21.43603191 17.04531602 C 13.05448515 22.81539841 17.58394019 H 13.79803700 22.42336850 16.87608207 H 13.59657042 23.17992550 18.46968157 H 12.56755044 23.68070453 17.11429728 C 10.97453934 22.31957297 18.92879391 H 10.52147088 23.22797994 18.50925344 N 12.72434662 18.28102619 19.51878555 H 13.48457612 18.58343493 20.12313717 C 12.49212052 16.93310879 19.56882940 H 11.42802699 22.59169149 19.89420616 H 10.15803130 21.61345829 19.13113914 NAME = C17H19N3O4S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H19N3O4S/c1-4-10-24-17(22)16(19-18)15(21)11-13(5-2)20-25(23)14-8-6-12(3)7-9-14/h4-9,13,20H,1-2,10-11H2,3H3/b19-16+/t13-,25-/m0/s1 # SMILES : [N][N][C](C(=O)OCC=C)C(=O)C[C@@H](N[S@@](=O)c1ccc(cc1)C)C=C # Smarts: Unknown # Reference code: DUXVIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.50749548 47.28676479 31.27744584 O 45.40759668 44.47122363 32.78544269 O 46.14086254 48.50003482 34.18031497 O 46.62684956 47.45829051 36.15086527 C 45.95946235 46.12709101 34.36437752 C 46.23981742 47.48637591 34.84525230 N 46.14019386 45.14602926 35.22885283 C 45.24621376 46.71493124 31.95599803 H 44.69158324 47.55479918 32.39461744 H 44.61450145 46.20909752 31.21348283 C 46.20418272 48.28028854 30.18015892 N 46.27685041 44.25023482 35.90472422 C 47.00097469 48.72682355 36.72144432 H 46.26527826 49.49151434 36.42757456 C 45.00028075 48.63276898 29.72426897 H 44.07080264 48.23554995 30.13334972 H 44.90222772 49.35327206 28.91298846 S 49.05643795 46.35978769 30.72948424 N 47.36324617 46.18963625 30.77042896 C 49.73422992 47.59125905 33.11972952 H 49.89237511 48.46868607 32.49206821 C 49.28286146 46.41490873 32.53117091 C 49.97543020 47.61759373 34.49444153 H 50.32090629 48.54297202 34.95896278 C 49.38093971 45.29033911 34.65604294 H 49.25246282 44.38438950 35.25075207 C 49.80410847 46.47419283 35.28418772 C 49.11205224 45.25537076 33.29137940 H 48.75768966 44.33774044 32.82032611 H 47.10378380 48.71122842 29.73316656 C 50.06212572 46.50398965 36.76570999 H 50.78910575 45.73431211 37.06043653 H 49.13967845 46.31380842 37.33236494 H 50.45240909 47.47747208 37.08655570 C 47.09635804 48.60835969 38.20571840 H 47.42465628 49.52835784 38.69751593 H 47.96745325 49.03489338 36.28817510 O 49.50097861 47.69663669 30.23447109 C 46.82321991 47.52500356 38.93363190 H 46.49255728 46.59396944 38.47487729 H 47.04847825 45.82372380 29.87036024 H 47.09894129 47.81004252 32.04363800 H 46.92018740 47.54074890 40.01790841 NAME = C18H19N3O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H19N3O/c1-20-15-9-3-2-7-13(15)17(14-8-4-5-11-19-14)21-12-6-10-16(21)18(20)22/h2-5,7-9,11,16-17H,6,10,12H2,1H3/t16-,17+/m0/s1 # SMILES : O=C1N(C)c2ccccc2[C@@H](N2[C@H]1CCC2)c1ccccn1 # Smarts: Unknown # Reference code: DUZQUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.03420119 50.38993483 46.11383932 C 37.92003892 49.49471799 46.08779912 H 36.86153292 49.63633968 46.32051394 C 41.32848443 50.32427994 48.70399620 H 40.95805329 49.41081483 48.24083026 C 38.36373176 48.30434878 45.51027025 H 37.65925394 47.50403097 45.28619131 C 39.72288311 48.17842823 45.22513827 H 40.11397999 47.26811908 44.76986660 C 40.57391765 49.23726328 45.53118326 H 41.64323093 49.19919516 45.32700533 C 41.70271645 50.30974054 50.04780368 H 41.63886141 49.38457064 50.61955158 O 42.70066682 54.99002962 45.95768468 N 41.97252973 53.87327744 47.81008487 C 41.38595861 51.49586119 47.94596398 C 40.90805460 51.57140472 46.50266394 H 40.24168941 52.46076655 46.44421344 N 42.04105901 51.70944478 45.58458351 C 41.86831547 52.67160118 48.55950511 C 41.50683127 55.12725846 48.39953485 H 42.28797936 55.61653555 49.00113958 H 40.63438208 54.92761124 49.03050673 H 41.23747641 55.80531337 47.58390408 C 42.60459752 53.93295666 46.57778194 C 41.67006942 52.20194285 44.24949533 H 41.01685461 53.09645073 44.31838401 H 41.10994677 51.42961255 43.70559684 C 43.01377426 52.55342773 43.59596272 H 42.92343156 53.45137690 42.97436070 C 42.14115203 51.48518456 50.65570675 H 42.42758766 51.48919600 51.70719831 C 42.22758427 52.66052890 49.91317065 H 42.59195452 53.57471900 50.38012795 C 43.98849661 52.76987748 44.78285383 H 44.78929240 52.02106037 44.77371324 H 44.44364031 53.76518727 44.76723420 H 43.36151460 51.73636234 42.95170019 C 43.13766156 52.58684396 46.04407668 H 43.69213935 52.08150991 46.84714423 NAME = C17H24O4(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H24O4/c1-3-5-13-14(6-4-7-15(13)18)17-9-11-8-12(10-17)20-16(2,19-11)21-17/h3,11-14H,1,4-10H2,2H3/t11-,12+,13-,14+,16+,17-/m0/s1 # SMILES : C=CC[C@@H]1C(=O)CCC[C@H]1[C@]12C[C@@H]3C[C@H](C1)O[C@](O2)(O3)C # Smarts: Unknown # Reference code: EBACIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.87187794 17.88558178 19.67599803 O 16.10473201 18.51452295 19.98261866 C 14.92163337 20.00382885 16.19663188 C 12.72684786 20.03027943 13.99084041 C 13.34141247 19.74217393 12.84035504 C 15.08764437 19.02982480 17.38863128 C 14.13301432 17.82265199 17.27178422 C 14.20947861 17.01571017 18.57091302 C 15.61935148 16.46630704 18.79774633 C 16.54774658 17.67888202 18.88838682 C 16.52242288 18.51013304 17.59889619 C 14.77647714 18.97586275 19.76502636 C 14.36833018 19.84440426 20.92697206 H 14.89335445 19.35825736 15.30261380 H 12.79173049 20.08807815 16.69758018 H 11.92999475 19.36831482 14.34697957 H 13.06015292 18.87554933 12.24249753 H 13.10136805 18.16276584 17.11898969 H 14.41415281 17.19919587 16.41014468 H 13.45311634 16.22064898 18.59262660 H 15.91907112 15.80209390 17.97353195 H 15.65600967 15.89393605 19.73393230 H 16.84964317 17.90602131 16.73908581 H 17.21983461 19.34858016 17.71115073 H 14.36802199 19.24870726 21.84537100 O 12.58428194 22.25764082 17.85332864 C 16.07154113 21.00884271 15.99630083 C 16.13522467 22.08618241 17.08178030 C 14.80781968 22.84912825 17.18627450 C 13.57297677 21.96515067 17.20249145 C 13.56262327 20.74600157 16.27515620 C 13.04747405 21.19488467 14.87515602 H 17.03137651 20.48011717 15.92195442 H 15.93331783 21.49150968 15.01491198 H 16.95092014 22.79158176 16.86512353 H 16.35981977 21.62660637 18.05391494 H 14.76492303 23.50503696 18.06455639 H 14.69322647 23.50182919 16.30066322 H 12.13651125 21.79267265 15.03873137 H 13.77857846 21.85076141 14.37934360 H 14.14261479 20.37247653 12.44887075 H 13.36591230 20.24397662 20.74262431 H 15.07777356 20.67230727 21.02686030 H 17.57342578 17.38776272 19.14932521 NAME = C25H20O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C25H20O3/c26-25-22-20(16-27-25)23(18-12-6-2-7-13-18)28-24(19-14-8-3-9-15-19)21(22)17-10-4-1-5-11-17/h1-15,20,22-23H,16H2/t20-,22+,23+/m0/s1 # SMILES : O=C1OC[C@H]2[C@@H]1C(=C(O[C@@H]2c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: EBOGUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.43773574 21.59950517 29.98427599 O 20.66777082 19.09463063 32.92509046 C 20.67735668 19.28117003 34.28958580 C 20.06933656 21.18530346 38.27910129 C 20.16231431 20.89342713 36.92125053 C 19.73141757 18.34660430 34.93534227 C 20.05134910 17.68108356 36.12979335 C 19.14791987 16.79387449 36.70836303 C 17.91234298 16.55061527 36.10345188 C 17.59237208 17.19310766 34.90624609 C 18.49663793 18.07828848 34.32247987 H 19.11030414 21.48671010 38.70066465 H 19.28159778 20.97117275 36.28492018 H 19.41282220 16.28443485 37.63477807 H 17.20590314 15.85717558 36.55963608 H 16.63357199 17.00387071 34.42336813 H 18.25129585 18.57322332 33.38407507 C 21.62393013 18.42716677 30.31657227 C 21.62888936 18.05116736 28.97436742 C 21.22191131 18.95401909 27.98888496 C 20.79901277 20.23226110 28.35369047 C 20.78520280 20.60492431 29.69901180 H 21.94947673 17.04744300 28.69526362 H 21.22778312 18.65817427 26.93998210 O 22.83886704 22.82584286 32.76928329 C 21.24104732 20.14540574 32.13140036 C 22.65862630 20.45557528 32.64619808 C 23.28435341 21.69062707 31.99049207 C 22.40307079 22.42079043 34.00914599 C 22.55273897 20.88938767 34.10907828 C 21.47989104 20.19030970 34.90505245 C 21.20432380 19.71057595 30.68988142 C 21.38456766 20.50556424 36.34825001 C 22.51645212 20.44887175 37.17806670 C 22.42535980 20.74315260 38.53732424 C 21.19969918 21.10928638 39.09562209 H 20.61446049 21.04811010 32.25839620 H 23.28676107 19.56564140 32.50853389 H 22.96673754 21.85340902 30.95387703 H 24.38372103 21.65265114 32.02129333 H 23.52747252 20.73030758 34.60705764 H 21.92723491 17.71643125 31.08518101 H 23.48008937 20.15048566 36.76235650 H 23.31593935 20.68442254 39.16340361 H 21.12812638 21.34360387 40.15752609 H 21.01423436 17.86077927 36.60441694 O 21.99382383 23.20118303 34.82602827 NAME = C16H16BrIN2O10:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C16H16BrIN2O10/c1-16(2)29-12(13(30-16)14(17)18)11(28-7-21)6-27-15(22)8-3-9(19(23)24)5-10(4-8)20(25)26/h3-5,7,11-14H,6H2,1-2H3/t11-,12+,13+,14-/m1/s1 # SMILES : O=CO[C@@H]([C@@H]1OC(O[C@@H]1[C@@H](I)Br)(C)C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: EBUHEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 181, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.65774610 35.62699157 37.42990403 N 20.60521067 36.16785616 37.99606841 C 21.88644242 35.91518493 35.88580971 H 21.01534665 35.44391602 35.43557311 O 20.61336946 36.56963341 39.15806303 O 26.09195917 35.43632876 30.07262906 O 28.10335218 34.60469449 30.78256322 O 24.27533813 35.85977732 33.15372409 C 25.79724254 36.02443727 31.36436884 C 24.43491473 35.47171937 31.77238426 C 27.25365340 34.75933891 29.93773964 C 23.07368488 35.61380536 33.72548862 H 26.54837136 35.69042271 32.09316170 H 23.61971147 35.88640660 31.16478739 H 24.41813600 34.37658037 31.69164253 H 27.30460952 34.36313850 28.90768808 C 25.77546672 37.89300638 27.85463144 H 26.31375726 40.55639638 28.34752040 H 25.92228603 36.81645456 27.97861743 H 26.50991961 38.28092943 27.13815009 H 24.77000044 38.07144087 27.45495224 I 30.14109403 38.80118602 31.18336316 Br 28.11060478 37.70124571 33.69729930 O 27.24938349 38.33273299 29.69328555 O 25.02160043 38.02446865 30.17621113 O 26.28731899 37.88418421 36.97436072 O 25.17789961 38.12812490 38.84412403 N 25.28354581 37.76278154 37.67555988 C 28.36120777 37.70912135 31.74966153 C 27.12170081 38.30740672 31.11239280 C 25.93257784 38.59742836 29.19009261 C 25.66158728 40.09855764 29.10127488 C 25.77526476 37.56439708 31.29307497 C 23.05947248 36.09051027 35.14489973 C 24.17635271 36.69678418 35.73113774 C 24.09401401 37.11772592 37.05345183 C 22.94417581 36.95972821 37.81796372 C 21.85384795 36.35303156 37.20442027 H 28.55940458 36.67328138 31.46618615 H 26.99547435 39.33014541 31.51340841 H 25.83738780 40.59171059 30.06479469 H 24.61619423 40.27104078 28.81783436 H 25.28465481 37.90895713 32.21567800 H 25.09962336 36.84205180 35.17635789 H 22.89841255 37.29538400 38.85051846 NAME = C15H26O2(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H26O2/c1-9-5-6-15-10(9)7-13(2,3)12(16)11(15)8-14(15,4)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m1/s1 # SMILES : C[C@@H]1CC[C@]23[C@H]1CC(C)(C)[C@H]([C@H]2C[C@@]3(C)O)O # Smarts: Unknown # Reference code: ECEPEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.51000108 21.62515687 25.84734667 H 30.32732294 21.81740250 26.77874152 C 28.79130178 21.05280935 23.64406069 H 27.81410131 21.36890331 24.03917317 H 29.15923160 20.22881878 24.26616283 H 28.63017872 20.67011622 22.62622967 C 29.78455402 22.22607792 23.62363179 C 31.13694693 21.72453863 23.06342531 H 30.97602144 21.39545148 22.02393161 H 31.40198186 20.81587826 23.62138855 C 32.32398375 22.71074926 23.10954843 H 33.21754442 22.11738197 23.36509970 C 32.23586531 23.82231021 24.19268840 C 33.07069194 23.56241792 25.52957943 C 29.18092467 23.34948554 22.76048535 H 28.96781288 22.96958637 21.75170873 H 29.84172014 24.21662705 22.65085611 H 28.23154397 23.70591255 23.18738648 C 30.00916884 22.74405207 25.06281855 H 29.03514893 23.04221978 25.48964188 C 30.95636502 23.95372368 25.08142896 C 31.86441688 24.14281320 26.32601820 C 32.63396900 23.42566916 21.77050103 H 31.68110664 23.72929534 21.30153519 H 32.84703503 21.65142275 20.51059565 H 31.61796743 23.60948254 27.25592986 H 30.35428206 24.84047297 24.83753554 H 31.99526722 25.20535800 26.56958102 C 32.57089215 25.13497849 23.44464410 H 31.63003908 25.61064215 23.12052742 H 33.09094990 25.87523173 24.06577701 O 33.27006199 22.17451537 25.78478125 C 34.43345802 24.20327053 25.70149443 H 34.80865246 23.99118482 26.71172329 H 35.14709500 23.77671315 24.98330683 C 33.40378038 22.56167934 20.77630979 H 33.60724043 23.10587894 19.84316374 H 34.36937089 22.24701758 21.20027658 C 33.36403648 24.69969231 22.21311130 H 34.40350567 24.45654937 22.48954083 H 34.40752897 25.29050198 25.56655023 H 33.40664190 25.46819333 21.42849472 NAME = C20H18N2O(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H18N2O/c1-11-9-12(2)17-16(10-11)13-7-8-22-19(18(13)21-17)14-5-3-4-6-15(14)20(22)23/h3-6,9-10,19,21H,7-8H2,1-2H3/t19-/m1/s1 # SMILES : Cc1cc(C)c2c(c1)c1CCN3[C@@H](c1[nH]2)c1ccccc1C3=O # Smarts: Unknown # Reference code: ECOGIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 49.98597223 55.49955781 44.35458253 H 50.43032986 56.21726769 43.79943262 N 47.67296046 53.35518661 42.36204377 C 49.62607573 53.98044469 45.99270255 C 48.42964897 54.59629133 42.52838521 H 47.74826238 55.46900697 42.45768278 C 49.35472762 54.57635112 41.32937922 C 50.35222074 55.15022794 45.64350373 C 49.80197268 53.42206161 47.27033614 H 49.25293368 52.52470596 47.56039329 C 48.82112845 53.63014824 44.85661197 C 49.16082915 53.38851183 40.62295159 C 46.92260151 52.80969349 43.47915395 H 46.14986569 53.53553924 43.77581820 H 46.42522263 51.90359863 43.11324698 C 50.26706507 55.52529706 40.88002702 H 50.40833903 56.47700260 41.39534443 C 47.85056681 52.50560905 44.67065145 H 48.38274110 51.55754702 44.48891217 H 47.24364154 52.35494489 45.57664618 C 48.12532832 52.57017470 41.31068907 C 49.08323262 54.56582455 43.88037527 C 49.88546851 53.09961359 39.46992455 H 49.71808569 52.16261085 38.93919611 C 50.68712341 54.01834273 48.16370594 H 50.28575619 52.55380220 49.70391451 C 51.25366131 55.77315978 46.51795915 C 51.39585478 55.17864994 47.77017844 C 50.81622028 54.04048152 39.02741801 H 51.40141586 53.84636665 38.12885672 C 51.00172396 55.24206203 39.72392165 H 51.72603112 55.96892411 39.35649634 C 52.01302241 57.00607852 46.11563749 H 51.33452137 57.83171242 45.84871013 H 52.65656047 57.35684351 46.93095680 H 52.65805364 56.81960544 45.24216958 H 52.08836475 55.63316914 48.48250622 C 50.90382849 53.44544152 49.54145001 H 51.95386784 53.15681862 49.69695365 H 50.65148478 54.17465697 50.32540928 NAME = C17H25BrN2O2Si:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H25BrN2O2Si/c1-11(2)23(12(3)4,13(5)6)16-17(21)22-19-20(16)15-10-8-7-9-14(15)18/h7-13H,1-6H3 # SMILES : O=C1O[N]N([C]1[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1Br # Smarts: Unknown # Reference code: EDAYUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 21.60990393 20.29802125 28.73984455 C 21.71218863 22.12556197 28.25125121 C 20.61698969 22.73241148 27.63580090 C 20.67462000 24.08205709 27.29083268 C 21.81488161 24.83794064 27.56782415 H 19.72368297 22.14487793 27.43422292 H 19.81385595 24.54520227 26.80968139 H 21.85218677 25.89553004 27.31226455 C 24.21829327 22.14644200 25.45636840 C 23.25543793 20.96573956 25.25226706 C 24.69438214 22.68686387 24.09485134 C 27.04517901 19.90584342 24.94024962 H 23.71616616 20.18094917 24.63620206 H 25.32726255 21.96442176 23.56096455 H 25.26486235 23.62027978 24.18578804 H 23.82860557 22.89658718 23.44718222 H 27.64051923 18.98381377 24.85116808 H 27.69840805 20.74256407 24.65441883 H 26.24293711 19.84182606 24.19070530 H 27.21675898 23.16982792 25.40143657 Si 25.67073768 21.75401257 26.64483389 O 25.14697806 21.54055903 30.73257320 O 26.98374655 20.65894955 29.61663082 N 23.99811561 22.17163855 30.41216375 N 24.02192988 22.27026955 29.09562223 C 25.11144312 21.75005342 28.46143581 C 25.92065854 21.23094955 29.52688572 C 22.86674467 22.87697784 28.49794264 C 22.91140753 24.23248512 28.17492629 C 26.48443406 20.05273266 26.36463004 C 25.62430343 18.84150279 26.75876692 C 26.98900901 23.13433247 26.48199365 C 26.43098207 24.50780993 26.88637913 C 28.30150678 22.83907756 27.22442951 H 23.81649906 24.79317699 28.39918519 H 23.65155191 22.95841781 25.93867112 H 22.94499945 20.49765684 26.19412838 H 27.33669254 20.07381825 27.06475078 H 24.78338683 18.68859986 26.06947015 H 25.21209274 18.93787688 27.77165121 H 26.23022552 17.92248907 26.74027586 H 26.20973987 24.53868420 27.96417989 H 25.50950260 24.76952265 26.34665815 H 27.16417841 25.30493270 26.68773867 H 29.02570671 23.65297220 27.06189053 H 28.77309370 21.90821970 26.88403150 H 28.14965023 22.74373957 28.30774795 NAME = C10H9Cl9:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H9Cl9/c11-2-9(7(16)17)4-3(12)5(13)8(9,6(14)15)1-10(4,18)19/h3-7H,1-2H2/t3-,4-,5+,8+,9+/m0/s1 # SMILES : ClC[C@]1(C(Cl)Cl)[C@@H]2[C@@H]([C@H]([C@]1(CC2(Cl)Cl)C(Cl)Cl)Cl)Cl # Smarts: Unknown # Reference code: AYECOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 151, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 31.01862679 26.81162135 27.23048957 Cl 34.56780918 25.60714937 31.36891629 Cl 29.09031024 26.42657738 30.10213102 H 31.67192002 25.43821247 29.41230014 H 31.88020288 25.76137543 31.13070939 C 33.66123978 26.20872324 29.93027779 C 32.12848978 26.12713852 30.12849897 Cl 33.95450598 29.39980121 27.34330581 Cl 34.18214432 30.94770063 30.45357387 Cl 29.45735182 29.32643827 29.93502661 H 31.36541251 28.89785793 28.17038596 H 34.93829956 28.04447874 29.77314935 H 31.95651376 30.39733070 30.95083009 H 33.66072827 27.12469689 27.55846791 H 32.35767256 30.17085387 29.24241134 H 30.24302640 27.84396668 31.55121463 C 31.62515509 27.57695122 29.89599337 C 31.81555127 27.92775527 28.39051385 C 33.34833007 27.94405336 28.20529629 C 33.90097653 27.72842944 29.63948045 C 32.82789476 28.45629343 30.53937824 C 32.68610199 29.96917933 30.26049569 C 30.21041812 27.78555315 30.46175660 Cl 31.75105676 29.06191446 33.06711135 Cl 34.60675197 28.64372376 32.71292545 H 32.87092952 27.15824357 32.32899030 C 32.99717469 28.20887692 32.07122052 NAME = C26H18N4(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C26H18N4/c1-3-21-13-17-29(25(21)27-15-1)23-9-5-19(6-10-23)20-7-11-24(12-8-20)30-18-14-22-4-2-16-28-26(22)30/h1-18H # SMILES : c1ccc2c(n1)n(cc2)c1ccc(cc1)c1ccc(cc1)n1ccc2c1nccc2 # Smarts: Unknown # Reference code: EDIKUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 5.72078085 15.46667164 18.23748086 H 5.66080993 14.94008007 15.81018483 C 8.23714113 12.56294344 22.64714821 N 8.61857554 12.13675397 18.97305722 C 7.76802054 12.96924318 18.24633856 C 7.92771362 12.53590140 21.29316052 C 9.51976208 12.24798112 23.13547337 N 7.04799094 13.97050265 18.74548856 C 8.91096500 12.19544032 20.35666943 C 10.48921304 11.91349915 22.17164342 C 10.20024483 11.89491873 20.81278937 C 9.19605269 11.24255141 18.07768567 C 7.83517774 12.57015146 16.87721315 C 6.31824199 14.64118321 17.84472204 C 8.74528917 11.47091710 16.80286359 C 7.05436040 13.29526627 15.96982009 H 7.43909474 12.83327822 23.33562461 H 6.92704919 12.78941604 20.95476233 H 11.50668998 11.67388957 22.47340474 H 10.99096726 11.66576846 20.09949639 H 9.86937976 10.47660454 18.44408046 H 9.02094211 10.90097269 15.92260790 H 7.05034976 13.05035850 14.90733621 C 11.11722473 11.95815641 25.07282420 N 10.73579037 12.38434606 28.74691518 C 11.58634532 11.55185682 29.47363385 C 11.42665225 11.98519848 26.42681189 C 9.83460381 12.27311887 24.58449903 N 12.30637487 10.55059730 28.97448387 C 10.44340091 12.32565970 27.36330297 C 8.86515289 12.60760098 25.54832897 C 9.15412111 12.62618142 26.90718302 C 10.15831327 13.27854866 29.64228672 C 11.51918815 11.95094855 30.84275926 C 13.03612379 9.87991672 29.87525040 C 10.60907677 13.05018297 30.91710880 C 12.30000545 11.22583372 31.75015233 H 11.91527108 11.68782150 24.38434781 H 12.42731665 11.73168373 26.76521008 H 7.84767599 12.84721069 25.24656765 H 8.36339871 12.85533181 27.62047600 H 9.48498624 14.04449557 29.27589192 H 10.33342386 13.62012740 31.79736448 H 12.30401610 11.47074151 32.81263621 C 13.06703482 10.17843942 31.24880644 H 13.63358489 9.05442824 29.48249160 H 13.69355583 9.58101985 31.90978762 NAME = C22H17BrN4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H17BrN4/c23-14-8-9-20-17(11-14)18-12-21(25-13-15-5-3-4-10-24-15)26-19-7-2-1-6-16(19)22(18)27-20/h1-11,27H,12-13H2,(H,25,26) # SMILES : Brc1ccc2c(c1)c1CC(=Nc3c(c1[nH]2)cccc3)NCc1ccccn1 # Smarts: Unknown # Reference code: EDINAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 38.09480301 34.70102035 29.76812368 H 38.53130246 33.80730314 29.58560787 N 38.98983564 36.52718652 33.53975406 N 36.95115964 37.47103777 34.02400822 H 36.32515608 38.23685638 33.80674772 C 34.45879107 36.31343701 28.73763119 C 34.79138972 35.10389718 28.10187344 H 34.10040965 34.66270410 27.38709999 C 36.00220743 34.47750893 28.38506253 H 36.26734593 33.54217722 27.89207512 C 36.85373120 35.08317035 29.30966414 C 38.54388983 35.61079393 30.71611905 C 39.81554139 35.49986035 31.40087897 C 40.90496969 34.85923351 30.77361282 H 40.77607131 34.47286548 29.76102331 C 41.26539433 35.90859090 33.31282275 H 41.38075267 36.30312938 34.32220188 C 39.98766761 36.02873153 32.72071811 C 37.97288754 37.23016188 33.15320028 C 37.79287642 37.78621068 31.75190323 H 38.69500099 38.35988068 31.48453772 H 36.94010067 38.47571604 31.70382011 C 37.59980031 36.62110817 30.83743576 C 36.51281882 36.30463589 29.96469356 C 35.29113849 36.92995891 29.65960077 H 34.99885165 37.86686949 30.13080011 C 36.99873225 37.03849776 35.41403823 H 35.96635916 36.98087987 35.78327658 H 37.44487320 36.03811896 35.43602016 C 37.78480409 37.99230541 36.29154628 C 39.04262411 37.65249299 36.79970067 H 39.47696180 36.68283365 36.56095268 C 39.72242575 38.58144429 37.58492568 H 40.70463656 38.34640942 37.99554573 N 37.20545849 39.18413379 36.51848732 C 39.12644431 39.81762428 37.82866044 H 39.61971713 40.57548097 38.43624337 C 37.87197633 40.06892245 37.27020844 H 37.37377051 41.02739296 37.43648596 C 42.14718998 34.75885499 31.38216966 H 42.97397137 34.27582979 30.86276929 C 42.32744016 35.30141391 32.66180596 H 43.29894080 35.23798180 33.15224356 NAME = C22H20N2O2S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C22H20N2O2S/c1-11-8-17(13(3)26-11)12(2)18-20(19(14-4-5-14)15-6-7-15)21(27-22(18)25)16(9-23)10-24/h8,14-15H,4-7H2,1-3H3/b18-12- # SMILES : N#CC(=C1SC(=O)[C](C1=C(C1CC1)C1CC1)[C](c1cc(oc1C)C)C)C#N # Smarts: Unknown # Reference code: EDITES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.12488952 7.55101790 24.60129981 H 26.01144036 8.92387642 24.74767319 C 27.82192134 9.12492800 25.87807128 C 26.73253518 8.30413250 25.29999625 H 26.19629051 7.78292093 26.10057326 H 27.90189775 8.86003101 28.03598419 C 30.41759476 11.42381943 24.91441147 H 31.21473997 10.86327377 24.40479103 H 29.83367779 11.96675407 24.15993425 S 34.00777707 9.85204674 28.28303889 O 32.28794908 9.52569863 26.26676723 N 36.01021025 9.29869390 31.34149076 C 29.54769323 10.51359540 25.68918194 C 28.29211380 9.32387362 27.13717441 C 29.43267392 10.20538154 27.03536200 C 30.18681415 10.77895898 28.13206316 C 31.55416582 10.96517460 28.11819335 C 32.44742949 10.11264154 27.31023068 C 33.46213315 10.91172453 29.55702597 C 35.09728851 9.98896389 31.11662116 H 28.88804584 10.19367393 29.72031306 H 30.90550731 12.14555121 25.58051859 N 32.92181399 12.09522535 32.82252004 C 29.39334355 11.10592769 29.36955661 C 33.99035056 10.83623735 30.83009616 C 33.41313796 11.54014095 31.92161160 C 32.34058262 11.73632148 29.10973338 C 32.20009001 13.08450698 29.34911227 C 33.22468809 13.89633488 30.07026310 C 34.71245688 13.73260929 29.87885517 C 34.02790644 14.94799077 29.32250188 C 31.00852115 13.79877671 28.83424141 C 30.07000419 14.52294704 29.80849854 C 30.86130408 15.30507381 28.80896197 H 28.59999912 11.83672111 29.15979040 H 30.02169157 11.48116464 30.18202414 H 32.92744507 14.19187656 31.08063187 H 35.06355254 12.99454620 29.16057705 H 35.34709794 13.83761742 30.75690885 H 34.18104974 15.91227257 29.80469594 H 33.90675137 14.99600611 28.24109303 H 30.48527601 13.27318050 28.03652772 H 30.38047055 14.56426764 30.85102803 H 29.00026031 14.39024246 29.66027341 H 31.68374674 15.91050382 29.17853779 H 30.33779149 15.72410694 27.95122450 NAME = C23H22N2O2(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H22N2O2/c1-22(2)17-11-7-8-12-18(17)25(3)23(22)21(26-4)24-20-16-10-6-5-9-15(16)13-14-19(20)27-23/h5-14H,1-4H3/t23-/m1/s1 # SMILES : COC1=Nc2c(O[C@@]31N(C)c1c(C3(C)C)cccc1)ccc1c2cccc1 # Smarts: Unknown # Reference code: EDOTIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.44798578 26.69755234 24.34180649 H 19.71672063 31.06102794 26.44771035 O 23.65733324 31.50294922 26.34867706 N 21.66421851 30.41176779 26.85415515 C 24.65731979 32.36010375 26.71068639 C 25.60131262 32.71640414 25.72712440 H 25.50085420 32.29224783 24.72858543 C 21.74113801 29.13560798 26.29955257 C 20.84756418 28.51302838 25.42731407 C 21.13123580 27.20102103 25.02595463 C 22.27216827 26.53586116 25.47467702 H 22.47612004 25.51864335 25.14304292 C 23.16249385 27.18037483 26.34846935 H 24.05691591 26.66220107 26.69750801 C 22.89262576 28.47631136 26.75523017 C 20.75132335 31.41605567 26.34850465 H 20.84955479 32.33018180 26.94368359 H 20.94371136 31.66603005 25.29182118 H 25.40831167 29.67386399 26.47028632 O 21.74630919 31.49178320 29.36648501 N 23.68545217 32.62676125 28.90267009 C 22.93357856 30.77714247 27.40924145 C 24.71249989 32.88646333 27.99609560 C 22.83355007 31.71752289 28.60475175 C 23.63437540 29.38075805 27.72320890 C 23.33768408 28.92340954 29.16814513 H 23.80675543 29.59289216 29.90354388 H 23.75262809 27.91789907 29.31397988 H 22.26108283 28.88038802 29.36821854 C 25.15088459 29.40129642 27.49884614 H 25.65232151 30.09709489 28.18402679 H 25.55658607 28.39971236 27.69470213 C 21.62413024 32.31509047 30.53982913 H 20.68886022 32.00254685 31.01241142 H 22.47530311 32.15174982 31.21384117 C 26.63542535 33.56589771 26.05276977 H 27.37800919 33.83313351 25.30007947 H 28.57643893 35.21147228 26.96945513 C 26.76422695 34.09643446 27.36331040 C 27.82994485 34.95932533 27.72442537 C 27.92637295 35.47395132 29.00003926 H 28.75138940 36.13600759 29.26248263 C 26.95134285 35.14620162 29.96990110 H 27.03117470 35.56098477 30.97506368 C 25.90146144 34.30861462 29.65465210 H 25.14409102 34.05373735 30.39423487 C 25.78211971 33.75965104 28.35377274 H 21.59120541 33.37749791 30.26703097 NAME = C17H18ClN5O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H18ClN5O4/c1-3-12(8-13-6-4-5-7-19-13)11(2)20-21-17-15(18)9-14(22(24)25)10-16(17)23(26)27/h4-7,9-10,12,21H,3,8H2,1-2H3/b20-11-/t12-/m0/s1 # SMILES : CC[C@H](/C(=N\Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)/C)Cc1ccccn1 # Smarts: Unknown # Reference code: EDUHOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.12939288 27.67046665 31.75907303 C 31.48482780 27.32979617 33.05869366 H 30.59250427 26.96309948 31.13206813 O 31.45587601 25.75278316 34.74755459 N 31.10328746 26.02361332 33.59300304 C 32.22903570 28.20483996 33.85623718 H 32.51957668 27.90488020 34.85953650 O 32.32313508 29.38932393 29.15010648 O 30.21164192 28.83736313 29.33892550 N 32.56433094 33.74128570 32.95930084 N 31.68734976 31.66098651 30.60122230 N 32.42499846 31.14269845 31.64347024 N 31.32186326 29.08673861 29.80326404 C 32.60686351 34.82282871 32.15902285 C 31.95058776 36.01352992 32.49986168 C 33.41126636 34.73241502 30.88445281 C 33.51422296 33.32950110 30.25747198 C 34.36499008 33.37751602 28.96847775 C 34.59600147 32.00575911 28.33558974 C 32.15167504 32.70958684 30.00486065 C 31.24753838 33.30249040 28.96596956 C 32.17720703 29.87666793 32.05551305 C 31.51314008 28.90320791 31.25747558 H 31.99317383 36.86729313 31.82338037 H 33.00288458 35.44654735 30.15346413 H 34.43649406 35.08181646 31.09625776 H 34.05082115 32.68212472 30.96444240 H 33.90114999 34.06146355 28.24000202 H 35.33227596 33.83378060 29.23200490 H 35.24047943 32.08655872 27.45072323 H 35.08150644 31.31878580 29.04237057 H 33.65711343 31.52951460 28.02423589 H 31.73746113 33.35124727 27.98345234 H 30.96198217 34.33164648 29.23321146 H 30.33914920 32.69839646 28.88084055 H 32.80221112 31.83886162 32.31354404 Cl 33.48169830 30.53798311 34.35457573 C 31.88100870 33.82437016 34.11122752 C 31.21476144 34.97258288 34.52983295 C 31.25020005 36.09183487 33.69923071 C 32.56387042 29.44622349 33.35765933 H 31.86720466 32.91894030 34.72127919 H 30.67667107 34.98166040 35.47628075 H 30.73441651 37.01032199 33.97919667 NAME = C17H18ClN5O4(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H18ClN5O4/c1-3-13(7-12-5-4-6-19-10-12)11(2)20-21-17-15(18)8-14(22(24)25)9-16(17)23(26)27/h4-6,8-10,13,21H,3,7H2,1-2H3/b20-11+/t13-/m0/s1 # SMILES : CC[C@H](/C(=N/Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)/C)Cc1cccnc1 # Smarts: Unknown # Reference code: EDUHUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.81314380 41.63486354 36.22968060 C 39.33717323 42.81152553 36.96439761 C 38.11283013 43.38406382 36.61495296 H 37.52497271 42.95348259 35.80859150 Cl 36.11738330 45.17747409 36.93126133 N 38.36173473 46.39659861 40.34147308 N 37.87232613 46.07860512 39.11186689 C 38.34363780 47.69873570 42.35288586 C 37.25843060 47.38890752 43.42066019 C 36.82112399 45.92587773 43.49260918 C 37.82826938 47.39199117 40.96781876 C 36.71113661 48.22960161 40.40604727 C 38.40518305 45.04899552 38.39601138 C 39.66746623 44.46377284 38.65961887 C 37.66269100 44.47826559 37.32662390 H 39.60237787 45.93467141 42.61057102 H 38.49835350 48.79268181 42.38729246 H 37.65068267 47.71262455 44.39561489 H 36.37987722 48.02382399 43.22854123 H 36.39539268 45.57759888 42.54118580 H 36.05553904 45.79136398 44.26766873 H 37.65577034 45.25621199 43.73690556 H 35.77144187 47.65733100 40.32976837 H 36.95905893 48.59692306 39.39811217 H 36.51004300 49.09966458 41.03918387 H 36.97547179 46.44323050 38.78556997 O 40.89621966 41.15004028 36.56938075 C 40.11838609 43.34202796 37.98503722 H 41.08193883 42.89834382 38.22408639 O 41.04494681 44.39939019 40.52452259 O 41.00622909 46.22653067 39.31652049 N 41.36954746 49.18598386 45.27756520 N 40.63407526 45.08824570 39.59496591 C 40.85557388 48.72245483 44.13264023 C 41.34557935 48.36349349 46.33638991 C 40.82576568 47.07016717 46.28800108 C 40.29148340 46.61072937 45.08562773 C 40.29036327 47.44829386 43.96593577 C 39.70458014 47.02662030 42.64423508 H 40.90343223 49.40816260 43.28009084 H 39.88166741 45.60200600 45.01193287 H 40.39672350 47.28425438 41.83018314 H 41.76890063 48.75926879 47.26265386 H 40.84302981 46.43619978 47.17432526 NAME = C16H22O5:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H22O5/c1-9-8-16(14(17)19-2,15(18)20-3)13-10-4-5-11(12(9)13)21-7-6-10/h10-13H,1,4-8H2,2-3H3/t10-,11-,12+,13-/m1/s1 # SMILES : COC(=O)C1(CC(=C)[C@@H]2[C@H]1[C@H]1CCO[C@@H]2CC1)C(=O)OC # Smarts: Unknown # Reference code: EFEQIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.77323319 15.47982320 19.93493825 H 33.66456575 16.01295770 21.36587563 C 32.54646273 17.58913402 20.38140783 H 32.02537418 17.72968300 19.42265377 H 31.76763887 17.44778050 21.14842577 C 33.36100121 18.86412299 20.71323437 C 35.23877918 18.64264333 18.95238155 H 35.09483397 18.29375083 17.92121385 C 34.40339679 18.58765559 21.81362116 H 33.90552900 18.08055898 22.65315174 C 35.59185626 17.73174240 21.30162193 O 34.52592013 16.36184473 19.50170908 H 32.64022980 19.60084212 21.09978609 C 33.98185563 19.43950516 19.41857173 H 33.21199654 19.39374356 18.64016214 C 34.46177174 20.93420882 19.47431955 C 35.97824968 20.85281124 19.75075572 H 36.11868580 20.73790018 20.83675088 H 34.76660615 19.54052101 22.21823355 C 33.72548522 21.75593659 20.52944924 C 31.66883700 22.80558336 21.03826272 H 30.71239620 22.96739242 20.53419625 H 31.52586651 22.23300107 21.96326630 H 32.14682768 23.76259504 21.28052723 C 34.23213554 21.58568294 18.09657699 C 34.52458753 23.58316571 16.87014526 H 34.92789385 24.58174721 17.05882588 H 35.08166988 23.08635004 16.06645986 H 33.46542923 23.63967806 16.58987677 O 34.16310045 22.07204042 21.61517392 O 32.47426391 22.06154877 20.10232747 O 33.74849420 21.05356817 17.12214034 O 34.68008672 22.86604030 18.11090787 C 35.49444655 17.38288613 19.81317846 H 36.45137995 16.94835756 19.48845782 H 35.69779640 16.80521039 21.88202986 H 36.53697774 18.27621524 21.43453868 H 37.82950168 18.51701443 17.88090848 H 36.51875261 21.75779961 19.45304741 C 36.40409401 19.61765576 19.00269230 C 37.59691613 19.43008844 18.43028409 H 38.38334278 20.18294293 18.48886384 NAME = C19H20N5O2P:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H20N5O2P/c1-20-17-16-19(26-18(22-16)15-11-7-4-8-12-15)24(27(25,21-2)23-17)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H2,20,21,23,25)/t27-/m1/s1 # SMILES : CNC1=N[P@](=O)(NC)N(c2c1nc(o2)c1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: EFIGUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 61.44038121 62.48803719 66.41794254 C 61.28508142 63.64039273 67.19297711 H 60.91253960 61.57364531 66.68936905 H 60.63912151 63.62686875 68.07090589 C 61.96257956 64.80793179 66.84064029 H 61.85030329 65.71005939 67.44239387 C 66.19812934 62.68968407 60.74976075 H 67.11446511 62.38467679 61.27148965 H 66.03692815 63.76498033 60.93809879 H 66.36823870 62.54572607 59.67483211 H 64.26245172 61.81526173 60.62388566 N 65.09509012 61.85674537 61.19963428 C 67.09494980 63.42413647 66.41041309 C 66.94210745 61.88351902 64.93791501 C 65.89471064 62.76045094 64.71503971 C 67.12078611 60.73016519 64.10575452 C 68.46758189 58.71164037 63.62437053 C 63.85488253 63.69315662 63.72394024 C 62.94939438 63.66840742 64.93820240 C 68.59295452 64.10036957 68.25116984 H 62.39413671 61.59886068 64.68863828 H 69.24635343 63.27245708 67.98021701 H 69.31704068 58.86646706 62.94121172 H 67.58756254 58.44691575 63.02922424 H 68.70739960 57.88453142 64.30472375 H 63.28221891 63.46875807 62.81361117 H 68.75504798 60.18923033 65.15030481 N 67.68426639 62.33117781 66.01596572 N 64.94251182 62.70425734 63.77014531 N 66.30513223 60.48867327 63.09541393 N 68.15919963 59.90724389 64.37976175 O 63.62073131 60.56775049 62.86910096 O 65.96847551 63.75345248 65.63443788 P 64.92279066 61.26412846 62.73640587 C 62.79342499 64.81772398 65.71896269 C 67.41622694 64.31127880 67.50857303 C 66.56589091 65.37713470 67.85522536 C 66.89286269 66.21330010 68.91978026 C 68.06303599 66.00173024 69.65173034 C 68.90897375 64.94079385 69.31250719 H 63.33447911 65.72704339 65.44965038 H 65.64556668 65.53538067 67.29512265 H 66.22587283 67.03430067 69.18254177 H 68.31486675 66.65816561 70.48424916 H 69.82301853 64.76944646 69.88099233 H 64.28772637 64.69776386 63.60165301 NAME = C25H20O4:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C25H20O4/c1-13-12-18(26)23-17(25(13)27)9-7-14-4-5-15-6-8-16-19(28-2)10-11-20(29-3)24(16)22(15)21(14)23/h6-12H,4-5H2,1-3H3 # SMILES : COc1ccc(c2c1ccc1c2c2c(CC1)ccc1c2C(=O)C=C(C1=O)C)OC # Smarts: Unknown # Reference code: EFIHIK01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.71275423 52.37597932 30.17971504 C 25.32850790 52.71073765 31.52045235 C 23.17733657 51.54346174 31.06596868 C 27.60975024 53.69541746 32.31066790 C 26.15402474 53.43254697 32.45406392 C 24.00623626 52.33101488 31.92785666 C 24.88616314 51.61843910 29.37139528 H 25.19691389 51.36111588 28.36175780 O 27.28531318 50.77041613 32.16367012 C 29.88794255 53.19472061 31.55616529 O 21.95310942 51.21275057 31.57800139 O 32.01993553 52.69430850 30.62509714 C 28.07834970 54.96093925 32.73916474 C 29.23301657 50.49955954 30.90826718 H 28.90010214 49.47649336 30.71883035 C 30.46391512 50.91989358 30.54407878 C 30.88211424 52.30472853 30.89814656 C 28.56844022 52.76826525 31.82750533 C 23.50421415 52.75846756 33.17789398 C 28.26789501 51.32141378 31.66007922 C 27.38245289 52.50570546 28.45877518 H 26.73541656 52.90443519 27.66105065 H 27.46458697 51.41240245 28.35443353 H 28.37905207 52.95180558 28.37589921 C 23.62252453 51.18124568 29.81222316 H 23.01044208 50.58364786 29.14140790 H 26.44926983 56.37393003 32.83993537 C 30.29123048 54.49371626 31.87746493 H 31.31483105 54.79034142 31.65323833 C 29.40119045 55.34796098 32.51065200 H 29.72671090 56.33752286 32.83510584 C 31.45930688 50.06129063 29.83355790 H 31.04825913 49.06772486 29.62228464 H 32.37493831 49.95300136 30.43179977 H 31.77372361 50.53152234 28.89097066 C 21.08430190 50.44141337 30.75934570 H 21.52466148 49.46157747 30.51382625 H 20.83181979 50.97084544 29.82627070 H 20.17405198 50.29116755 31.34837481 C 25.56001391 53.95322905 33.61305999 H 22.50381464 52.45092619 33.47256944 C 26.32697761 54.94072549 34.45192435 H 27.00977603 54.42733787 35.15122686 H 25.62588361 55.52750552 35.06060140 C 24.24823423 53.59533260 33.97377484 H 23.83034192 53.98484428 34.90316681 C 27.13879660 55.83893811 33.51587237 H 27.70755022 56.59727726 34.07025039 NAME = C20H23ClO2S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H23ClO2S/c21-14-4-6-16(7-5-14)24-12-18-17-10-15(22)9-13(17)11-20(23)8-2-1-3-19(18)20/h4-7,10,13,18-19,23H,1-3,8-9,11-12H2/t13-,18+,19+,20-/m1/s1 # SMILES : O=C1C=C2[C@H](C1)C[C@]1([C@H]([C@H]2CSc2ccc(cc2)Cl)CCCC1)O # Smarts: Unknown # Reference code: EFOFUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.03697709 34.97669419 33.61590298 H 12.57562579 34.36278093 32.03077736 C 9.81527849 34.90215162 32.27551406 H 8.81887243 34.68899664 32.68926614 H 9.97514190 34.17671884 31.45919273 C 10.88906564 34.70603064 33.35027753 H 10.89091026 33.66590214 33.70721146 S 11.02901326 40.84733761 30.40802484 Cl 8.51483303 40.29765680 24.64780861 C 8.47919927 39.95979401 27.34272306 H 7.49794754 39.51103382 27.19795792 C 10.28995355 40.64833470 28.80821072 C 9.19536195 40.43935543 26.24433361 C 13.17637935 38.40084138 28.67410357 H 12.57320196 38.46719312 27.77062680 H 10.67328865 37.90443177 29.49548459 C 10.99658009 41.11495089 27.69098595 H 11.99337480 41.53413298 27.82435742 C 9.02218722 40.07835096 28.61965457 H 8.44522762 39.72755871 29.47502705 C 14.64434900 38.50513491 28.66552103 C 10.44983601 41.02537390 26.41211036 H 11.00376815 41.38695129 25.54769212 O 12.05341265 37.46197758 33.28889578 C 10.76407024 39.21886031 31.18964669 H 9.69749590 39.07822852 31.40316528 H 11.27176951 39.31398585 32.15682774 C 12.72002498 38.23090445 29.93142266 C 13.83598851 38.13800991 30.94678926 H 13.71128168 38.92871596 31.70401390 C 11.24913807 36.66372887 31.15913174 H 11.49344688 35.89876998 30.40040026 C 13.74046882 36.77593663 31.65649985 H 13.98462037 35.98100505 30.93285953 C 11.31069577 38.01784291 30.38623671 C 12.34521426 36.50019307 32.24340746 C 9.85564491 36.32412421 31.70529525 H 9.11297513 36.43329621 30.89939333 H 9.57892096 37.03778984 32.49510738 H 10.65178063 35.33661024 34.22109721 H 12.67538239 37.29805407 34.01576581 O 15.37053163 38.67960826 27.69850659 H 14.49243225 36.70972468 32.46057097 C 15.11370987 38.35544602 30.12262665 H 15.82232135 37.51777157 30.19184869 H 15.66379358 39.25975474 30.41595627 NAME = C9H6N2S2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C9H6N2S2/c10-5-6-12-9-11-7-3-1-2-4-8(7)13-9/h1-4H,6H2 # SMILES : N#CCSc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: BALYAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.88847596 26.99043365 26.02104013 C 19.40287289 26.76098962 27.31881096 C 19.88582298 27.48355081 28.40413469 H 19.49298326 26.41163830 25.18712115 H 18.63455100 26.00480137 27.47623204 H 19.51523889 27.31553071 29.41419891 H 21.24097377 28.12685266 24.77155404 S 22.55200188 29.94213436 26.89883559 S 23.31239078 31.19064820 29.53652447 N 21.45255426 29.24065290 29.16589914 C 21.35252681 28.67707381 26.86893086 C 20.87388190 28.45325926 28.18641326 C 22.33059439 30.04381168 28.64543567 N 20.35891514 32.48778369 31.42352413 C 22.51681296 31.03122748 31.17810065 C 21.31471625 31.83662406 31.31104812 H 23.27277675 31.35238533 31.90605782 H 22.28086266 29.97033727 31.33524462 NAME = C19H28Si2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H28Si2/c1-19(2)13-9-17(10-14-19)18(11-15-20(3,4)5)12-16-21(6,7)8/h9-10,13-14H,1-8H3 # SMILES : CC1(C)C=CC(=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)C=C1 # Smarts: Unknown # Reference code: EGECAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 53.81289712 49.53128143 48.91791974 H 47.28116636 49.66522229 56.07286006 H 48.29827492 49.50719338 54.62203434 H 49.05419547 49.72222031 56.21562884 C 54.08821905 52.62261801 50.42869335 C 53.64332780 53.13434661 51.59375900 H 54.21142604 53.90989557 52.10806404 C 52.41079957 52.68338133 52.20292554 C 51.67178802 51.65400005 51.50463522 H 50.74108949 51.30391091 51.95164333 C 52.10645960 51.13410099 50.33939416 H 51.51894220 50.35715994 49.84316914 C 53.37462098 51.55321502 49.64906972 C 54.30676695 50.32106419 49.50147767 C 53.03082474 52.09505101 48.23587260 H 53.94548019 52.39122205 47.70305630 H 52.52389000 51.32322432 47.63961709 H 52.37128200 52.96876868 48.30497899 Si 54.20357751 56.38867915 55.63212808 Si 48.15184477 51.88665639 55.36218928 C 51.95653859 53.21593497 53.40757707 C 52.67691428 54.22258144 54.09984931 C 53.28558808 55.09178984 54.71437161 C 50.74883724 52.78168487 54.01110285 C 49.70825290 52.42232970 54.55122661 H 53.86918185 55.37356168 57.88534129 C 53.07015855 57.86880826 55.88506121 H 53.59216801 58.66256522 56.43827318 H 52.74097373 58.28144162 54.92226911 H 52.17622467 57.58467887 56.45589965 C 48.02142362 52.74710356 57.02935461 H 47.09732927 52.44962650 57.54506411 H 48.87205789 52.48670342 57.67296806 H 48.00958927 53.83827940 56.90745464 C 46.70158532 52.36503483 54.26209581 H 45.75213154 52.05516661 54.72162593 H 46.66828314 53.45139381 54.10623432 H 46.77796828 51.88324378 53.27823179 C 48.20278763 50.01892002 55.58900812 H 55.02460095 52.99049572 50.00101749 H 55.23456168 50.59916643 48.98180194 C 55.70807225 56.88263404 54.61486994 H 56.28519336 57.66110672 55.13380132 H 56.36980692 56.02223373 54.44797290 H 55.40783529 57.27713610 53.63495496 C 54.73935411 55.68836300 57.29425276 H 55.28974523 56.44544726 57.87090586 H 55.39304089 54.81618219 57.16168328 NAME = C8H8BrNO(3):GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H8BrNO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,10H2,1H3 # SMILES : Brc1ccc(c(c1)C(=O)C)N # Smarts: Unknown # Reference code: ICANAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 38.46901044 43.09866499 43.47687205 C 41.70971697 43.66469994 40.92192060 C 40.61450291 43.12423584 41.56798068 H 40.24511633 42.13939083 41.28696854 C 39.98123620 43.85044504 42.58708901 H 43.74187431 44.92021586 39.87785366 O 43.02010079 47.54898094 42.15846231 N 43.29250395 45.44789947 40.61210804 H 43.61290483 46.37549464 40.89881811 C 41.56327908 45.67908255 42.30421226 C 42.21641771 44.94272475 41.26180204 C 40.44668582 45.10007334 42.94567419 H 39.94202391 45.64739374 43.73795960 C 42.04137820 47.01338162 42.70335058 C 41.32568653 47.76451634 43.81058105 H 41.83032784 48.72438499 43.95274834 H 40.27145717 47.94601435 43.55855992 H 41.34548423 47.20410925 44.75579985 NAME = C20H16N2O3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H16N2O3/c1-11(23)18(15-10-21-16-6-4-3-5-13(15)16)19-14-8-7-12(25-2)9-17(14)22-20(19)24/h3-10,21H,1-2H3,(H,22,24)/b19-18+ # SMILES : COc1ccc2c(c1)NC(=O)/C/2=C(/c1c[nH]c2c1cccc2)\C(=O)C # Smarts: Unknown # Reference code: EHATEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 36.64107777 21.06244468 33.63561456 C 36.22824900 22.34130589 33.99731960 C 34.84675161 22.49552182 33.43517934 C 34.54331585 21.24423118 32.74372755 C 35.67558174 20.40593041 32.87964951 C 35.76752577 19.14632539 32.29584524 H 36.66043590 18.53911482 32.42596380 C 34.67696211 18.71086447 31.52663540 C 33.55033158 19.53291783 31.35005063 H 32.73422111 19.16323014 30.73176325 C 33.48468035 20.78526916 31.95057405 H 32.60647248 21.40717193 31.78919013 H 31.85191504 21.99457104 34.21488255 C 35.73914998 16.62564540 31.03333148 H 36.65369241 17.07253851 30.61165953 H 35.48282498 15.72622552 30.46509554 H 35.91704299 16.35181782 32.08566988 O 36.88164533 23.12929725 34.67164890 O 35.44180601 25.64759557 33.35336493 N 30.51543952 23.49008130 33.46794723 C 34.16002709 23.66277072 33.60734144 C 32.74093786 23.85635330 33.35545971 C 31.74962035 22.96178466 33.73580560 C 30.65740105 24.74540799 32.90505324 C 32.05171242 25.01839458 32.82458828 C 32.46481429 26.23316413 32.24830133 H 33.52319207 26.46545671 32.15020824 C 31.49709336 27.12737577 31.80545199 H 31.80856557 28.07309348 31.36279533 C 30.12260288 26.83843794 31.90906654 H 29.39252341 27.56276108 31.54923399 C 29.68249647 25.63813092 32.45593471 H 28.62037229 25.40251942 32.52625173 C 34.88352320 24.90121527 34.13796145 C 34.71580112 25.20742088 35.60296913 H 35.34299159 26.06100435 35.87901301 H 34.97623506 24.33211330 36.21077148 H 33.65835688 25.44815090 35.79457314 H 29.63422952 23.04348175 33.68397232 H 37.55384138 20.69913638 33.88049922 NAME = C14H14N2O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H14N2O2/c17-16(18)14-5-3-4-12-11(6-7-13(12)14)10-15-8-1-2-9-15/h3-7,10H,1-2,8-9H2/b11-10+ # SMILES : O=N(=O)c1cccc2c1C=C/C/2=C\N1CCCC1 # Smarts: Unknown # Reference code: BEBVUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.91046656 35.46086257 22.77059073 N 22.72214608 36.12610909 16.20979990 N 25.42626659 34.32160493 22.75980644 C 23.58156247 35.39875795 18.41157606 C 24.33600551 36.49603047 18.97346432 C 24.83703262 36.14458945 20.20504795 C 24.43235992 34.79510119 20.50473629 C 24.63866385 33.92012115 21.58839814 C 24.09710465 32.63247819 21.58441378 C 23.34075558 32.19433351 20.49893479 C 23.11563199 33.03512966 19.40366207 C 23.65054215 34.32007712 19.40043446 C 22.88878605 35.26209308 17.22623582 C 21.91841133 35.79659171 15.02315199 C 21.64391441 37.16028787 14.38968094 C 22.92290868 37.94715682 14.71121054 C 23.29314091 37.47364108 16.12231357 H 24.48770531 37.46619309 18.51184622 H 25.43607360 36.76928004 20.85553752 H 24.28199022 31.99172986 22.44277771 H 22.92387744 31.18809503 20.50727036 H 22.52170288 32.66916930 18.56418900 H 22.37878815 34.31097578 17.05819314 H 21.00620782 35.26074578 15.31619502 H 22.49211615 35.14812192 14.33768735 H 21.44000714 37.08870300 13.31522047 H 20.77313583 37.62996735 14.86934408 H 23.72016595 37.68031773 14.00284499 H 22.78588024 39.03328290 14.66273118 H 22.85303796 38.11686504 16.90264130 H 24.37939683 37.44205958 16.28746514 NAME = C33H26Si:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C33H26Si/c1-34(23-13-3-2-4-14-23,32-28-19-9-5-15-24(28)25-16-6-10-20-29(25)32)33-30-21-11-7-17-26(30)27-18-8-12-22-31(27)33/h2-22,32-33H,1H3 # SMILES : C[Si](C1c2ccccc2c2c1cccc2)(C1c2ccccc2c2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: BEKDEB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 34, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.82977417 17.57199166 27.42455893 H 12.43822290 21.05360922 24.95966663 H 14.37902775 22.64894849 24.28842785 H 14.69931111 18.72071181 30.24861322 H 14.39244960 20.97190411 32.14396447 C 14.64963276 19.42548455 27.02666989 C 13.81132136 18.41582874 27.50091640 C 12.48536317 18.36351101 27.06175300 C 11.99176208 19.31525312 26.16135672 H 10.95311593 19.26185579 25.83531617 C 12.82242458 20.32245036 25.67177742 C 14.15338843 20.37247633 26.09705867 H 13.98282440 21.50928533 29.18194340 C 17.61715306 17.92086000 31.44606150 C 18.69831291 17.03884082 31.52859431 H 19.38152293 17.07470261 32.37765629 C 18.89043742 16.10582597 30.51099902 H 19.72760954 15.40987006 30.56369038 C 18.00707596 16.04585575 29.42561397 H 18.15758656 15.29765331 28.64745737 C 16.93355581 16.93530699 29.32864261 H 16.26136614 16.87430743 28.47294029 C 16.74173446 17.88593284 30.33246639 C 15.24104938 21.26812954 25.72195873 C 15.27648092 22.34137268 24.82631883 C 16.48304664 23.00916040 24.62112183 H 16.52801942 23.84538030 23.92340053 C 17.64185347 22.60911977 25.29886593 H 18.57949181 23.13534061 25.12018761 Si 16.20664808 20.40802461 29.17670991 C 15.74375010 19.00541830 30.43913391 C 15.99693678 19.55384183 31.81640440 C 15.30603733 20.52664421 32.53842399 C 15.79382040 20.92052468 33.78690687 H 15.25686285 21.67541773 34.36133469 C 16.96372613 20.35458537 34.31001854 H 17.33302601 20.68293004 35.28148518 C 17.64869118 19.36541806 33.60602319 H 18.54882918 18.91525207 34.02573480 C 17.15684577 18.95471015 32.36383465 C 16.08189008 19.74659159 27.36466304 H 16.76553199 18.88978512 27.27588674 C 17.61185391 21.54574909 26.20469662 H 18.51761494 21.25435802 26.73484606 C 16.40747082 20.87580088 26.42145749 C 17.97818078 20.90377158 29.56787746 C 19.05971607 20.06657228 29.23868096 H 18.88703382 19.12864413 28.70891276 C 20.36588328 20.40306195 29.59212140 H 21.18679317 19.73484453 29.33067648 C 20.61893777 21.58794538 30.28589168 H 21.63936185 21.85194842 30.56474102 C 19.55989309 22.43140447 30.62341233 H 19.74957651 23.35643985 31.16847702 C 18.25436902 22.08971051 30.26769733 H 17.44077269 22.75893936 30.54924117 C 15.01596598 21.85089703 29.32795805 H 15.08294228 22.33868816 30.30729824 H 15.23791518 22.59838930 28.55487400 NAME = C20H19O3P:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H19O3P/c1-22-17-12-6-8-14-19(17)24(21,16-10-4-3-5-11-16)20-15-9-7-13-18(20)23-2/h3-15H,1-2H3 # SMILES : COc1ccccc1P(=O)(c1ccccc1OC)c1ccccc1 # Smarts: Unknown # Reference code: EKUYIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.25578745 28.29166194 24.52695150 H 30.79684614 27.47544476 25.16974283 H 31.03418018 29.22738113 25.46022625 C 30.73521338 25.51412418 29.33128603 H 31.29126304 24.59302451 29.15540617 C 29.35701540 25.48614759 29.54763096 H 28.82981594 24.53200146 29.56123366 C 28.65448896 26.67751629 29.73670284 H 27.57687013 26.65624807 29.90103138 C 29.33300842 27.89857445 29.70608616 H 28.78445183 28.83131367 29.84135187 C 30.71129803 27.92860394 29.49842088 P 33.22211173 26.64984211 29.02835436 O 33.61736259 25.44774187 28.22939550 O 32.17924852 27.87487927 26.57688158 C 33.74128787 28.23540756 28.29338719 C 33.16171444 28.66766718 27.07768634 C 33.60721358 29.84656138 26.46622426 H 33.16115529 30.19035362 25.53555097 C 34.64067055 30.58183941 27.04936832 H 34.98257121 31.49476740 26.56110108 C 35.23654664 30.15645205 28.23454676 H 36.04998099 30.72640261 28.68124905 C 34.78109715 28.98752057 28.84573976 H 35.24582561 28.64654131 29.77043747 C 31.41987992 26.73547066 29.31348979 H 31.23846186 28.88149332 29.47232258 O 32.93290631 28.53647333 31.47064802 C 33.97939514 26.57444103 30.69527540 C 33.73816939 27.47435319 31.75539946 C 34.32597190 27.25783409 33.00796928 H 34.14455479 27.94379824 33.83262159 C 35.15662791 26.15215208 33.20232251 H 35.60828862 25.99559580 34.18228927 C 35.40824330 25.25901809 32.16329514 H 36.05691151 24.39799246 32.31836493 C 34.81508231 25.47599318 30.91893129 H 34.97745344 24.79155101 30.08563632 C 32.58842018 29.43449411 32.51860134 H 33.47390048 29.96000670 32.90966773 H 31.90599293 30.16294768 32.06931030 H 32.07476369 28.91491752 33.34225113 NAME = C20H17FN2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H17FN2/c21-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)19(16)20(23)17(18)11-22/h1-6,8-9,16,18-19H,7,10,23H2/t16-,18+,19-/m0/s1 # SMILES : N#CC1=C(N)[C@@H]2[C@H]([C@H]1c1ccc(cc1)F)CCc1c2cccc1 # Smarts: Unknown # Reference code: ELIHEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.36278380 38.71947030 32.54530934 H 15.05219364 37.74864209 30.76048253 F 13.78197522 39.75214220 34.59536473 H 13.36069936 38.91565873 32.16764802 N 18.07323229 35.60500649 28.08706196 H 17.25567686 35.03834824 27.88883003 H 18.58185237 35.96480819 27.28704724 C 21.18669317 37.99172813 26.35296226 H 21.81446887 37.44068979 25.65307932 C 20.64636468 37.34694693 27.46364821 H 20.87829935 36.29387802 27.63915630 C 19.83296961 38.03209943 28.38128012 C 16.90420534 38.21122657 33.57045153 H 17.89441689 38.00373466 33.98019110 C 15.96721098 38.87184060 34.36347765 H 16.19721765 39.18638278 35.38012159 C 15.31891209 38.06584031 31.76787244 C 16.60285636 37.80481307 32.26340470 C 17.68269004 37.14936117 31.43174738 H 18.31575134 36.57095646 32.13126938 C 17.23926685 36.24027896 30.29705388 C 18.09858648 36.32562726 29.23463191 C 19.23915971 37.28375461 29.55591177 H 20.04177685 36.65745675 29.99082423 C 18.62147584 38.14951562 30.67626265 H 19.40405860 38.51744717 31.35722631 C 16.16135294 35.33814366 30.32626110 H 18.25895888 40.99900753 28.71510002 C 19.60053769 39.40659715 28.19926346 C 20.15073875 40.04329038 27.07841260 H 19.96580577 41.10963630 26.93512792 C 20.92782861 39.34897479 26.15463278 H 21.34116620 39.86727554 25.28959344 C 14.70698482 39.11547271 33.83097255 C 17.88444805 39.34790382 30.06976589 H 17.43906667 39.95613961 30.86787528 H 17.04978739 38.99146080 29.44572671 C 18.82310633 40.20191439 29.22066783 H 19.54408639 40.71874741 29.87895787 NAME = C19H20O4(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H20O4/c1-2-14(20)10-8-13-9-11-15(12-6-4-3-5-7-12)17-16(13)18(21)23-19(17)22/h3-7,9,11,13,15-17H,2,8,10H2,1H3/t13-,15-,16-,17+/m1/s1 # SMILES : CCC(=O)CC[C@@H]1C=C[C@@H]([C@H]2[C@@H]1C(=O)OC2=O)c1ccccc1 # Smarts: Unknown # Reference code: ELUWOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.67385748 17.63568391 19.27906055 H 23.71235198 15.77490869 20.70712335 H 23.40921916 17.23893582 22.55213964 H 23.36250608 19.06132171 21.16595521 C 23.36592026 14.95988714 23.71530584 H 22.41004860 15.28806623 23.30066640 C 23.40458455 13.85606021 24.56607472 C 23.55796790 20.41790707 18.72051238 H 23.82380799 19.71154676 17.91970454 H 22.53241471 20.14553797 19.03562399 C 23.45031696 21.82017980 18.12379328 C 22.89817780 21.89788154 16.70925385 H 22.00992201 21.24593859 16.65108098 H 23.64382322 21.40795375 16.05787141 C 22.59347354 23.31021307 16.22669474 H 21.82969068 23.78748032 16.85387022 H 22.22828646 23.29727905 15.19197548 H 23.48842117 23.94246676 16.26935918 C 24.62005718 13.43949789 25.11075947 H 24.65590286 12.57923200 25.77880227 C 25.78753719 17.59292308 19.18291836 O 26.18000555 18.29609496 18.29157873 C 25.82357376 15.75059368 20.56160717 C 24.53293228 16.47239489 20.92559263 C 24.43925663 16.84809802 22.45197609 C 25.37922721 17.99069474 22.72981211 H 26.04540590 17.94431014 23.59049024 C 25.34871838 19.05420051 21.91768242 H 25.99725261 19.91651152 22.07905343 C 24.39215165 19.06746949 20.75519942 C 24.50525673 17.70288077 19.99518814 C 24.53299164 15.66222650 23.38851379 C 25.78901347 14.13301536 24.79564089 H 26.74382487 13.81154791 25.21125599 C 25.74576352 15.23390199 23.94101055 H 26.67291939 15.74870228 23.68996646 O 26.52018818 16.48440107 19.59118132 O 26.25446880 14.70705998 20.95935246 H 25.55521999 20.42087059 19.51911735 O 23.77924646 22.81317431 18.74907211 C 24.52680200 20.32990021 19.89498297 H 24.36127744 21.19845628 20.54851312 NAME = C13H13N3O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H13N3O2/c17-16(18)11-6-4-10(5-7-11)14-15-13-8-9-2-1-3-12(9)13/h1-2,4-7,9,12,14H,3,8H2/b15-13+/t9-,12-/m0/s1 # SMILES : O=N(=O)c1ccc(cc1)N/N=C/1\C[C@H]2[C@@H]1CC=C2 # Smarts: Unknown # Reference code: BHPNPH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.70786703 68.40072099 57.99010717 C 57.99313570 69.11226297 59.15894445 N 56.99828075 70.03016919 59.70725889 O 55.92234144 70.14440135 59.10588374 O 57.28637688 70.64359735 60.74374232 H 58.44351204 66.96684998 56.55649984 H 56.74361454 68.54474749 57.50802947 C 63.23158343 63.95438787 55.23197849 C 63.93526008 64.73207086 54.15820263 C 63.09335298 65.22788266 53.24175307 C 61.65295497 64.85769126 53.49605200 C 61.71157460 64.15929906 54.87239332 C 61.62016660 65.03488235 56.10126301 C 63.02892656 64.72517128 56.58358589 N 60.66040194 65.78837479 56.48930872 H 63.60044447 62.92611554 55.34535194 H 65.01606876 64.87447508 54.15202138 H 63.39783171 65.82855396 52.38447972 H 61.26759624 64.18746135 52.71062979 H 60.98663628 65.73296381 53.51343825 H 61.07914765 63.26297427 54.92946682 H 63.06185095 64.08374676 57.47870356 H 63.69657630 65.58561007 56.74548505 C 59.88861892 67.36278890 58.11104150 C 59.21968894 68.95782825 59.81159433 C 60.16137541 68.08841135 59.29061463 N 60.84915540 66.50535361 57.62333094 H 59.41283045 69.52513185 60.71892949 H 61.12119645 67.96298718 59.79418008 H 61.73414863 66.43135304 58.12594830 NAME = C7H13NO7:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C7H13NO7/c9-2-3(10)7-6(12)5(11)4(15-7)1-8(13)14/h3-7,9-12H,1-2H2/t3-,4-,5+,6-,7+/m1/s1 # SMILES : OC[C@H]([C@@H]1O[C@@H]([C@@H]([C@H]1O)O)CN(=O)=O)O # Smarts: Unknown # Reference code: VAJGES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.25260729 24.27052560 30.11861972 O 35.30938154 23.36208902 27.20124332 N 34.96935318 23.05895017 28.33998248 C 33.54795939 23.41776127 28.75000145 H 32.98579737 22.47746397 28.69243518 H 33.17472228 24.11988125 28.00209207 O 35.66052211 22.45862615 29.16057921 O 31.94121849 25.16409775 33.03891006 C 33.50051411 23.98923107 30.14757294 C 32.09573183 24.09609164 30.76352991 H 34.13217905 23.36465983 30.80832307 H 32.71223280 24.72825023 33.43783652 O 34.01007292 25.32651803 30.12069218 O 31.13378184 24.23051917 29.71631213 O 35.16037380 27.71413526 31.12940378 O 33.52553694 29.51436424 32.34204285 C 32.21209496 25.36823957 31.65745909 C 33.63764341 25.90189799 31.36927556 C 33.77900092 27.41441991 31.28925051 C 33.23296230 28.12121723 32.53076033 H 31.45367217 26.08492668 31.30910536 H 34.32056699 25.53078004 32.16749737 H 33.20653656 27.76130479 30.40564240 H 33.73723268 27.73248197 33.43179457 H 32.14819186 27.95851502 32.63671032 H 35.23757479 28.67224644 31.28598675 H 33.44321794 29.96512706 33.19437539 NAME = C5H15Cl4N5P3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C5H15Cl4N5P3/c1-13-4-3-5-14(2)17(13)11-15(6,7)10-16(8,9)12-17/h15-17H,3-5H2,1-2H3 # SMILES : CN1CCCN(P21[N]P(Cl)(Cl)[N]P([N]2)(Cl)Cl)C # Smarts: Unknown # Reference code: VAJLEX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 179, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.11125097 25.50726511 23.89152099 H 35.48889358 24.82583026 23.11745234 H 35.97139579 25.89234689 24.45097300 H 34.59682619 26.35281401 23.40085461 C 33.10001539 24.10689568 24.10582064 H 33.51222754 23.58469777 23.22971142 H 32.38096852 24.85895404 23.72441407 C 32.40034819 23.10963644 25.02123720 H 33.10227324 22.30560847 25.28469542 H 31.55781764 22.65666788 24.47969629 C 31.87841664 23.75868276 26.29733213 H 31.43729603 22.99304371 26.95261872 N 35.30003519 25.70008333 27.04911733 N 34.23331199 24.75191350 24.78879346 N 32.96858934 24.39203206 27.05708269 P 33.91489936 25.50482964 26.24596686 C 32.58824244 24.79020013 28.41476491 H 31.79150293 25.55523386 28.42928507 H 33.46366223 25.18017857 28.94643607 H 32.23430160 23.90075180 28.95304306 N 34.94226336 28.43631178 27.28569013 N 33.07050200 26.88327473 25.99365993 P 35.79951893 27.11529532 27.55330982 P 33.55671726 28.29710870 26.49185980 Cl 37.67935730 27.43570461 26.83565579 Cl 32.10579233 29.16027649 27.63947111 Cl 33.62002579 29.59750578 24.91979845 Cl 36.16239544 27.00201004 29.55513524 NAME = C16H23NSSi:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H23NSSi/c1-13-10-11-15(19(2,3)4)16(18)17(13)12-14-8-6-5-7-9-14/h5-9,11,13H,10,12H2,1-4H3/t13-/m0/s1 # SMILES : C[C@H]1CC=C(C(=S)N1Cc1ccccc1)[Si](C)(C)C # Smarts: Unknown # Reference code: ENOHOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.98157048 19.56792951 31.35290934 C 39.43532551 18.28580506 31.51178339 C 40.19716720 17.15423849 31.22603931 C 41.51442059 17.28541275 30.77769610 C 42.06536406 18.55678061 30.61761641 C 41.30213691 19.68985747 30.90749114 H 38.40476485 18.18028711 31.85238040 H 39.75935918 16.16338557 31.34862111 H 42.10819556 16.39892389 30.55538513 H 43.09335737 18.66878166 30.27261814 H 41.73766323 20.68368509 30.78682004 H 38.33223973 20.89831204 30.92082437 S 36.11312621 20.50326889 31.82587790 Si 34.82044912 20.96500868 34.87996350 N 38.52144015 20.74276477 32.96574892 C 37.17610324 20.63929627 33.12031617 C 36.64790018 20.57747069 34.50346269 C 37.48435089 20.18517633 35.49115051 C 38.94002742 19.93519998 35.24123005 C 39.44013880 20.84395200 34.11965287 C 39.15128610 20.79517071 31.64866130 C 34.66959160 21.08562010 36.76348995 C 34.34943553 22.64414338 34.17079989 C 33.64417705 19.60753361 34.31781041 C 39.62824934 22.30321817 34.55436759 H 37.10883499 20.03856720 36.50559039 H 40.40404132 20.45516470 33.76091531 H 39.52935098 20.11169424 36.15234628 H 39.10343645 18.87773092 34.96659236 H 39.78091479 21.69702082 31.59014522 H 33.64004336 21.37642489 37.01760446 H 34.86807473 20.12821329 37.26533248 H 35.34196866 21.84368721 37.18851285 H 34.39894052 22.64259871 33.07594201 H 33.60603641 19.54334249 33.22506069 H 33.96454265 18.63192843 34.70893123 H 40.40271800 22.37123498 35.33029510 H 33.32485310 22.90240107 34.47503213 H 35.01968552 23.42951794 34.54737554 H 38.69704508 22.72258140 34.95587789 H 39.94590066 22.92629411 33.70848249 NAME = C17H20BrNO6:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H20BrNO6/c1-4-13-14(11-7-9-12(18)10-8-11)17(25-19(13)22,15(20)23-5-2)16(21)24-6-3/h7-10,14H,4-6H2,1-3H3/t14-/m0/s1 # SMILES : CC[C]1N([O])OC([C@H]1c1ccc(cc1)Br)(C(=O)OCC)C(=O)OCC # Smarts: Unknown # Reference code: EPOVIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.90652535 36.53347530 30.49683304 O 45.38971502 38.92195135 31.99053177 O 43.46070612 38.18219827 32.94825094 O 44.14565437 38.81015084 29.51961234 O 45.04334781 40.42539867 28.11673498 N 44.27619601 40.25887104 29.04391358 C 42.46576229 40.87386496 32.07098440 C 43.47000599 41.02804730 29.73057992 C 42.63265394 40.25908497 30.69828696 C 43.33154621 38.84686112 30.67713322 C 42.28119250 37.71793650 30.57014061 C 44.21527712 38.64580770 31.93376687 C 42.05850258 35.34886439 30.46017073 C 41.73613449 34.87872660 31.86660629 C 44.10193051 38.11929408 34.25338337 C 43.01887642 37.86592372 35.27748930 H 40.43277360 40.18771645 32.26061104 H 41.62005688 40.10350939 30.28666741 H 41.15114663 35.58493620 29.89086453 H 42.65585016 34.61345930 29.90943968 H 41.13943408 35.62515330 32.40520956 H 41.15698029 33.94646690 31.81968510 H 42.65468721 34.68411518 32.43461279 H 44.62364719 39.07047747 34.42387920 H 44.85403016 37.31811123 34.22860653 H 42.28759812 38.68347532 35.28280374 H 42.49169861 36.92478922 35.07406136 H 43.46548014 37.79883832 36.27820300 C 41.25051298 40.72027096 32.74726377 C 41.08070576 41.20645469 34.04230700 C 42.14520366 41.85715214 34.66437137 C 43.36095946 42.04099833 34.00764560 C 43.51212525 41.54984146 32.71140961 C 42.18694523 42.71142876 28.35837571 C 43.32457001 42.46903711 29.36617309 H 40.13451547 41.07571181 34.56398458 H 44.18111092 42.55884294 34.50128413 H 44.46853298 41.67622677 32.20278265 H 41.21850630 42.38778622 28.76248081 H 42.36887521 42.16345514 27.42510405 H 42.10994840 43.77963788 28.11712029 H 44.27803821 42.81819175 28.94643561 H 43.14001706 43.04694815 30.28331491 Br 41.93531517 42.50454544 36.44537215 NAME = C20H22O4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H22O4/c1-19(2)11-7-8-20(3)16(11)17(19)15-13(24-20)9-12-10(18(15)22-4)5-6-14(21)23-12/h5-6,9,11,16-17H,7-8H2,1-4H3/t11-,16+,17+,20+/m0/s1 # SMILES : COc1c2c(cc3c1ccc(=O)o3)O[C@]1([C@H]3[C@@H]2C([C@H]3CC1)(C)C)C # Smarts: Unknown # Reference code: ERBRCA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.63843615 43.14806292 49.90134048 H 42.33097950 44.01601553 49.07085834 H 43.32526136 41.83187383 47.83346455 H 43.07964640 43.01979567 45.36481155 H 43.47879454 41.31348257 45.53319169 H 42.76148281 45.07353629 46.76986419 C 45.71499557 43.59613813 48.16719602 H 45.90192284 43.53428944 49.24845757 C 44.17549413 43.89596371 47.91784620 C 45.54647627 42.18424124 47.55281161 H 45.79496941 41.36449161 48.23671309 C 44.03564673 42.45952463 47.27991945 C 43.83574447 42.32908525 45.76157573 C 45.22218918 42.55309849 45.14530000 H 45.42597102 43.62513359 45.01257965 H 45.34624829 42.08078618 44.16252016 C 46.21923962 41.98092634 46.18152072 C 46.53655359 40.51401971 45.92418336 H 47.21613453 40.12487086 46.69301164 H 47.01099716 40.39084201 44.94207935 H 45.61573127 39.91616170 45.94282207 O 47.50682452 42.65337869 46.07110045 C 47.60672281 43.93212465 46.51998798 O 49.81831365 46.71595945 45.79235429 C 50.09162684 48.06178168 46.13090183 O 51.00778112 48.59960270 45.54916252 C 49.22919344 48.64817923 47.13737683 H 49.42112952 49.69214554 47.37368877 C 48.23932524 47.93592400 47.73815046 H 47.59167082 48.40528386 48.47897545 C 48.01037228 46.56886412 47.39280717 C 47.01089030 45.75400010 47.96901066 O 46.21547518 46.28429755 48.97150411 C 46.77525472 46.17173100 50.28814792 H 47.73376422 46.70812503 50.36606625 H 46.93499148 45.11818388 50.56622302 C 46.77153402 44.44897936 47.53894316 H 43.69258424 44.92257448 49.77243859 C 43.82854337 45.09007740 47.03530649 H 44.40625031 45.12343491 46.10351504 H 44.02332430 46.02731681 47.57248905 C 48.63254913 44.69349484 45.95378761 H 49.26262707 44.26989694 45.17518098 C 48.82313634 45.99736888 46.38747907 H 46.04662961 46.62179319 50.97088340 NAME = C21H22N2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H22N2/c1-23(2)20-16-10-9-15-19(20)21(17-11-5-3-6-12-17)22-18-13-7-4-8-14-18/h3-16,21-22H,1-2H3/t21-/m0/s1 # SMILES : CN(c1ccccc1[C@H](c1ccccc1)Nc1ccccc1)C # Smarts: Unknown # Reference code: ERONEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.04304247 54.69713842 26.02011026 C 28.96129812 58.71447977 26.26826881 H 29.16613511 56.95863936 25.05209757 H 28.25114446 59.17954775 25.58403454 C 32.31822324 55.45752986 26.15572726 C 30.08553982 54.67803032 25.68086394 N 30.90454458 55.52629339 26.53137602 H 32.48054110 55.78177147 25.10780015 H 32.67530675 54.42374569 26.25634055 H 32.92813633 56.09119549 26.80451831 H 30.45478892 53.64631786 25.75960082 C 34.20814757 55.46848476 29.83708515 C 35.40691430 54.78675289 30.04605988 C 36.61796009 55.29362656 29.57474412 H 31.75400680 55.75284456 28.74867029 H 28.50309702 55.61722170 32.22135428 H 29.49100064 55.56387106 29.94690286 H 33.28140861 55.06354406 30.23983577 H 35.38786044 53.84486341 30.59524653 H 37.54895770 54.75498218 29.74491180 C 30.39856619 56.81987134 26.82175849 C 29.47635673 57.45410406 25.97071773 C 29.35709488 59.37621198 27.42909183 C 30.24923404 58.74700370 28.29620722 C 30.77420359 57.48106930 28.01892175 C 31.70006909 56.81966968 29.02765079 C 31.12984514 56.87777507 30.44360717 C 31.73064509 57.62715201 31.45685208 C 31.17378563 57.66129170 32.73798288 C 30.01204372 56.94304105 33.01865429 C 29.40961902 56.18500717 32.01028333 C 29.96640908 56.15262499 30.73391735 C 34.20147342 56.68880367 29.13383051 C 36.61546592 56.50862337 28.88172779 C 35.42880288 57.19753748 28.66046112 N 33.03441163 57.40018664 28.91107096 H 33.10732606 58.19976968 28.29415325 H 28.95753741 60.36014241 27.67203314 H 30.51898632 59.22828784 29.23730962 H 32.64472750 58.17764403 31.23566501 H 31.65485208 58.24906009 33.52023026 H 29.57864414 56.96803621 34.01844268 H 37.55015128 56.92368145 28.50337835 H 35.43893776 58.14212761 28.11262791 NAME = C22H21BrO:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C22H21BrO/c23-13-2-1-3-14-24-15-19-10-9-18-8-7-16-5-4-6-17-11-12-20(19)22(18)21(16)17/h4-12H,1-3,13-15H2 # SMILES : BrCCCCCOCc1ccc2c3c1ccc1c3c(cc2)ccc1 # Smarts: Unknown # Reference code: EROVUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.13970207 31.99585957 50.32884107 C 41.43028935 33.91244173 49.37976653 H 41.10472003 34.47623014 50.25403601 C 41.82413289 34.58870665 48.22768872 H 41.80737026 35.67905433 48.19809787 C 42.24739105 33.88076537 47.08941641 C 42.65875190 34.53869643 45.88820075 H 42.64120727 35.62936519 45.86072452 H 43.15218382 28.49154304 44.92129714 H 42.32003329 28.53818565 47.25607253 Br 45.07392926 31.95340212 34.49188260 O 44.32760525 31.40759957 41.41548487 C 43.52036076 31.64530562 43.66844358 C 43.53000648 30.25070499 43.73822671 H 43.85425305 29.68866412 42.86505425 C 43.13546126 29.58209782 44.89334746 C 42.71385044 30.28801099 46.02910813 C 42.30176264 29.62891262 47.23202984 C 41.89506492 30.33608805 48.32511982 H 41.58408101 29.81878649 49.23395208 C 41.86474158 31.76831692 48.31080747 C 43.06620054 33.83263730 44.79275233 H 43.37072683 34.37571546 43.89870693 C 43.10216808 32.39856566 44.79166819 C 42.69593509 31.71593790 45.98070138 C 42.27093167 32.45301818 47.12309359 C 43.95206001 32.34689341 42.40509979 H 43.12792293 32.98461809 42.02315415 H 44.80302116 33.02665726 42.61912330 C 44.74229256 32.03334383 40.20846837 H 45.60607308 32.69999737 40.40608112 H 43.92550266 32.66882656 39.81123579 C 45.11672529 30.95685822 39.20331891 H 44.24273023 30.30629104 39.04311431 H 45.90329467 30.32325727 39.64291970 C 45.58762248 31.53836879 37.86855471 H 44.80202059 32.18293049 37.44430363 H 46.46334491 32.18884894 38.03332483 C 45.95019718 30.45785549 36.84837153 H 46.75339663 29.82023182 37.26055489 H 45.08958873 29.79258456 36.67856748 C 46.45824970 30.97787354 35.51705145 H 46.77145200 30.17006019 34.84955612 H 47.27731141 31.69640080 35.63041187 NAME = C24H12S6:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C24H12S6/c1-2-8-14-13(7-1)25-19-20(26-14)22-24(30-18-12-6-5-11-17(18)28-22)23-21(19)27-15-9-3-4-10-16(15)29-23/h1-12H # SMILES : c1ccc2c(c1)sc1c(s2)c2sc3ccccc3sc2c2c1sc1ccccc1s2 # Smarts: Unknown # Reference code: ESENUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.13617971 40.42639446 49.04119439 H 44.81546028 39.68102782 48.53952699 S 45.66270227 44.05700281 52.01139523 S 45.66270228 47.19849720 52.01139523 S 48.16647208 42.45320499 50.76632454 S 48.16647208 48.80229502 50.76632453 C 47.00416275 44.92231236 51.24819604 C 47.00416275 46.33318764 51.24819604 C 48.10115496 44.22342478 50.72116204 C 48.10115496 47.03207523 50.72116204 C 45.41452451 42.72774505 50.87218654 C 45.41452451 48.52775496 50.87218654 C 46.50492297 42.02965134 50.33452080 C 46.50492297 49.22584866 50.33452080 C 46.28305760 40.94660902 49.47607914 C 46.28305760 50.30889098 49.47607914 C 44.98070836 50.71838164 49.19279325 C 43.89469800 41.23436375 49.72716389 C 43.89469800 50.02113624 49.72716389 C 44.10934395 42.34169173 50.54690563 C 44.10934395 48.91380827 50.54690563 H 47.13617970 50.82910554 49.04119439 H 44.81546028 51.57447218 48.53952699 H 42.87615820 40.92573023 49.49413150 H 42.87615819 50.32976977 49.49413150 H 43.26923188 42.90791729 50.94822943 H 43.26923188 48.34758270 50.94822943 S 50.50691219 44.00884680 49.41815962 S 50.50691219 47.24665320 49.41815962 C 49.18148895 44.92655634 50.15612388 C 49.18148895 46.32894367 50.15612388 C 51.91443949 44.92669682 49.96844001 C 51.91443949 46.32880318 49.96844002 C 53.06224776 44.23034755 50.36459561 C 53.06224776 47.02515244 50.36459561 C 54.21717485 44.92937685 50.71292408 C 54.21717485 46.32612315 50.71292408 H 53.04356521 43.14101241 50.38879449 H 53.04356521 48.11448758 50.38879450 H 55.11306440 44.38031755 51.00078169 H 55.11306440 46.87518245 51.00078170 NAME = C7H7NO3(3):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C7H7NO3/c9-6-3-1-2-4-8(6)5-7(10)11/h1-4H,5H2,(H,10,11) # SMILES : OC(=O)Cn1ccccc1=O # Smarts: Unknown # Reference code: IHECIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 4.32611486 22.63311204 18.57821078 H 6.81178406 23.33740200 18.51082992 H 3.49345311 21.91395603 18.53974094 H 4.58790196 22.92354401 17.55391815 N 5.43425266 21.94375755 19.21774592 C 5.10960435 20.76695002 19.96887057 O 3.93973060 20.38474675 20.03644297 C 6.25295814 20.13527874 20.58449217 C 6.70394551 22.43054628 19.10473820 C 3.80134152 23.86870251 19.29434763 O 3.04837572 24.66119554 18.77343222 O 4.24659689 23.97254283 20.57047174 H 3.81833494 24.76913889 20.94048307 C 7.51969114 20.63819924 20.46139492 C 7.76523170 21.81343506 19.70468448 H 8.35303962 20.13007020 20.94851312 H 8.76441459 22.22493342 19.59260768 NAME = C19H21NOS:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H21NOS/c1-14-13-19(2,3)22-17-12-8-7-11-16(17)20(14)18(21)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3/t14-/m0/s1 # SMILES : C[C@H]1CC(C)(C)Sc2c(N1C(=O)c1ccccc1)cccc2 # Smarts: Unknown # Reference code: ETOLII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.57936257 25.23724037 34.47403788 H 33.44961160 24.18342543 34.72067867 C 33.87807267 26.98475619 32.83093133 H 33.97122467 27.29981900 31.79159355 S 35.13261178 31.61792621 34.08047584 O 32.83392272 28.49705152 37.15180613 N 34.70670187 29.52076629 36.32824892 C 34.45479974 32.46884948 35.61794235 C 35.09578330 31.91561010 36.89861119 C 34.62078946 30.54526966 37.39047277 C 36.82319431 28.37645619 35.88355432 C 38.01413449 28.24904581 35.17148426 C 38.33796563 29.19203424 34.19498224 C 37.47640827 30.25709418 33.93936475 C 36.25992899 30.37764503 34.62784417 C 35.93089531 29.41686344 35.60734118 C 34.84226998 33.94660637 35.46137484 C 32.92983046 32.31422358 35.59797584 C 35.38465171 30.11122279 38.64558638 C 33.77606116 27.54467635 35.18379363 C 33.91273171 27.93895443 33.84676256 C 33.72391679 25.63234623 33.14192243 C 33.59010354 26.19093652 35.48980730 C 33.72907984 28.53826768 36.30641691 H 34.38602460 34.54205883 36.26749659 H 35.93093027 34.07792135 35.50495741 H 34.49110925 34.35164270 34.50313302 H 32.61896947 31.26470327 35.63845497 H 32.48529764 32.84191463 36.45609046 H 32.50885215 32.75250257 34.68330655 H 36.19154611 31.92387206 36.78846338 H 34.87341334 32.63203202 37.70645643 H 33.55315131 30.58902556 37.63992951 H 34.99410835 29.15652268 39.01796578 H 36.45867499 29.99910742 38.44107660 H 35.26838829 30.85940419 39.44146976 H 34.02487766 28.99549389 33.60122068 H 33.45036083 25.89830972 36.53019089 H 36.55706601 27.65343054 36.65409161 H 38.68961967 27.42185507 35.38618700 H 39.27166630 29.10931797 33.63915730 H 37.73112525 31.00644927 33.19056728 NAME = C22H22N2OSe:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H22N2OSe/c1-15-10-12-16(13-11-15)19(14-20(25)17-6-3-2-4-7-17)18-8-5-9-21-22(18)23-24-26-21/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3/t18-,19-/m1/s1 # SMILES : Cc1ccc(cc1)[C@H]([C@H]1CCCc2c1nn[se]2)CC(=O)c1ccccc1 # Smarts: Unknown # Reference code: EVAVED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 3.98150059 17.53245113 18.66090339 O 9.69986340 16.10876862 20.13900039 H 9.04001825 11.87301638 23.17283786 H 8.11181555 13.03916218 24.11684578 C 10.13075404 13.68202198 23.64842947 C 10.00959304 14.20482904 22.17719120 H 10.81342771 14.94301129 22.05227350 C 10.24909907 13.12200289 21.13701396 C 11.54581807 12.90913057 20.64673145 H 12.35534250 13.55273752 20.99065326 C 11.81462138 11.90480610 19.72201219 H 12.83636071 11.77134257 19.36152885 C 10.79650854 11.07248055 19.23540160 C 9.49985315 11.29450058 19.70871826 H 8.68050359 10.67479851 19.33972318 C 9.23054910 12.29955271 20.63996743 H 8.19924956 12.43925933 20.96614693 C 11.09230457 9.99424853 18.22675862 H 11.84777479 9.28993822 18.60378692 H 10.19170783 9.41975796 17.97712034 H 11.48809485 10.41954425 17.29298252 C 8.68709146 14.95189716 21.97777287 H 8.52517056 15.64532498 22.82295821 H 7.82382670 14.27308938 21.99015153 C 8.66218384 15.79474657 20.70448173 C 7.33610783 16.25365031 20.17257276 C 6.12660565 16.06351962 20.85923981 H 6.11290260 15.56057302 21.82531210 C 11.53283946 13.21670803 23.95594616 C 11.84769650 12.03423884 24.59304515 C 10.81056731 11.08050424 25.10460464 H 10.69461928 10.24814082 24.39021913 H 11.13273757 10.62816777 26.05241337 C 9.47288215 11.81467089 25.27703625 H 9.54469622 12.50207271 26.13517195 H 8.68293665 11.08905129 25.51765120 C 9.10780088 12.58734129 24.00775757 H 9.93843273 14.56078515 24.29191827 C 4.92690518 16.52714652 20.32025807 C 4.92055763 17.17583406 19.08440795 C 6.11975005 17.36728559 18.39113062 H 6.11625184 17.87247860 17.42527053 C 7.31746695 16.91450130 18.93377304 H 8.26504649 17.05763412 18.41568053 N 12.60900648 14.00427305 23.62041541 Se 13.67944565 11.86691222 24.76469326 N 13.77118938 13.62022793 23.87373610 NAME = C20H22O5S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H22O5S/c1-4-24-19(21)16(20(22)25-5-2)13-18-15(10-11-26-18)12-14-8-6-7-9-17(14)23-3/h6-11,13H,4-5,12H2,1-3H3 # SMILES : CCOC(=O)C(=Cc1sccc1Cc1ccccc1OC)C(=O)OCC # Smarts: Unknown # Reference code: EVAZIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 64.45841939 63.60085730 56.88657231 H 64.20296423 63.15304330 55.16516656 H 62.81897996 63.72293874 56.15588393 O 64.21073221 65.13930013 55.48873197 O 65.23711628 62.75153214 52.87988234 C 64.99465857 67.55029239 54.38733301 H 64.78545514 68.53198731 53.93839010 H 64.58938648 66.79596728 53.70296641 C 64.28704567 67.47147669 55.72539501 C 63.99633995 68.62029475 56.46117199 H 64.25585622 69.59228296 56.03733698 C 63.38262169 68.55493335 57.71455579 C 63.31526512 66.14187157 57.52717804 C 63.92783546 66.21916086 56.27095895 H 63.16612351 69.46800454 58.26746275 C 63.04950876 67.31083590 58.24395086 H 62.57275668 67.23931736 59.22157287 H 63.04320578 65.17696831 57.94962346 C 66.71270591 65.03775198 53.66591001 H 65.62580134 65.01875603 53.57154161 C 67.32008414 63.87401708 53.31575479 C 68.79156146 63.60767824 53.41941291 C 70.89570140 63.91524374 52.36108850 H 71.11034493 62.83749773 52.38656961 H 71.29024671 64.35472657 53.28830580 C 71.45279459 64.58608160 51.12487566 H 71.04119200 64.13849509 50.21132986 H 72.54470442 64.47159521 51.10088502 C 66.45831003 62.76055378 52.85946400 C 66.50186338 60.56292989 51.91936737 H 67.18688941 59.72852495 52.11315595 H 65.59171359 60.43495179 52.51901417 C 66.17701324 60.68788516 50.44098244 H 65.47717084 61.51296748 50.26108907 H 65.70934661 59.75942723 50.08505187 H 67.08713769 60.86043339 49.85226141 O 69.32164777 63.03309558 54.34911968 O 69.45379320 64.09675586 52.34395546 O 67.21723542 61.72758630 52.40305414 C 67.30731792 68.43922825 55.03911406 H 66.91700058 69.40001761 55.36838801 C 68.64023418 68.11095839 55.09493219 H 69.46702758 68.72068287 55.44522004 C 67.24213002 66.26430333 54.17901949 C 66.49482874 67.40068479 54.51808532 H 71.21983640 65.65852582 51.12006042 S 68.93458383 66.52965435 54.51823352 NAME = C12H21N3O4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C12H21N3O4/c1-7-4-10(16)15-9(3)12(18)14-6-11(17)13-5-8(2)19-7/h7-9H,4-6H2,1-3H3,(H,13,17)(H,14,18)(H,15,16)/t7-,8+,9-/m0/s1 # SMILES : C[C@@H]1CNC(=O)CNC(=O)[C@@H](NC(=O)C[C@@H](O1)C)C # Smarts: Unknown # Reference code: EVEDEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.53352946 28.24374928 28.04527116 H 26.44538106 28.19312551 28.19321201 N 27.86374807 27.53209438 26.81242713 H 28.57475239 26.80894459 26.84261816 C 27.12296387 27.68745376 25.67101322 C 27.53574259 26.81307729 24.49455669 H 27.06951753 25.82218691 24.62108255 H 28.62565561 26.65542844 24.50197354 C 27.11816477 27.40782773 23.14590758 H 26.02832163 27.57489074 23.17144767 C 28.25366816 27.61224386 29.23569145 H 27.94395652 26.56774846 29.37423190 H 28.00656988 28.16836951 30.14671739 H 29.34522304 27.64438437 29.10539111 O 26.19557943 28.49663843 25.61795508 C 27.47790725 26.47445737 21.99173086 H 27.16415329 26.90232934 21.03259926 H 26.98945560 25.49643314 22.10610894 H 28.56427110 26.31601461 21.95020818 H 27.54317600 29.90277838 20.59208955 C 26.92679186 29.78419658 22.67168800 H 25.98609817 29.67051131 23.24121443 C 27.63149017 31.05002166 23.14916223 H 28.60490524 31.16359558 22.64937078 H 27.02329750 31.92390554 22.86264166 N 27.85210978 31.01890222 24.58266130 H 27.30938636 30.35440368 25.13130868 C 28.80838381 31.77470548 25.18082002 C 29.02746105 31.50104196 26.67762582 H 28.36232904 32.13639250 27.28038429 N 28.76362589 30.12734815 27.05504152 H 29.12894828 29.39394964 26.45612691 C 27.82959392 29.76173117 27.97684872 C 26.61513318 29.85672847 21.17762130 H 26.04171021 28.98120410 20.84807835 H 26.01394133 30.74780986 20.95003417 O 29.48198536 32.61785283 24.59075389 O 27.25770206 30.53924615 28.73187629 H 30.06229301 31.79434127 26.89822674 NAME = C17H15ClN2O5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H15ClN2O5/c1-4-24-16(21)17(8-19)14(25-17)10-7-9-11(22-2)5-6-12(23-3)13(9)20-15(10)18/h5-7,14H,4H2,1-3H3/t14-,17+/m0/s1 # SMILES : CCOC(=O)[C@]1(C#N)O[C@H]1c1cc2c(OC)ccc(c2nc1Cl)OC # Smarts: Unknown # Reference code: EVELUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.94380833 13.54294663 15.75591087 O 8.30875185 15.03270216 16.30722697 C 7.27977913 14.05918363 15.95574485 H 7.42191472 13.77737823 14.90349654 H 7.43497776 13.16122002 16.56951147 C 5.93815300 14.70860472 16.20591747 H 5.82364948 14.98893623 17.26032805 H 5.13693883 14.00322490 15.94903299 H 5.81299455 15.60893379 15.59171281 C 10.01515192 17.02643925 16.87565895 N 9.61235294 18.09844397 17.07415764 C 11.75234032 15.24013373 17.39682410 H 11.79774225 14.15525361 17.53252611 O 11.84569671 15.65682096 16.03835879 C 10.53957594 15.70350749 16.62966694 Cl 11.26725458 14.39379001 20.26602430 C 12.26301302 15.77226359 19.81813146 C 15.11627553 19.80574731 19.90624980 H 15.72104087 20.69149244 19.72643989 C 14.54831491 19.10946760 18.85741336 O 14.67079938 19.42718162 17.53591860 C 15.42614514 20.58722686 17.20449744 H 14.98611302 21.49336924 17.65036159 H 15.38949078 20.66482442 16.11371719 H 16.47469698 20.49126608 17.52908372 C 13.75844095 17.95277912 19.13594630 C 13.14860452 17.19011571 18.11914008 H 13.27329544 17.47793754 17.07697869 C 12.39346127 16.07834330 18.43586660 N 12.80771714 16.44038897 20.78932814 C 13.56293163 17.52916285 20.48765741 C 14.16824338 18.26904817 21.55403871 O 13.93607261 17.79743041 22.80575867 C 14.51332040 18.51067313 23.89238190 H 15.61391569 18.52064218 23.83152770 H 14.20538631 17.97412203 24.79491615 H 14.14154713 19.54725046 23.93937277 C 14.92619477 19.38481813 21.24334760 H 15.39515464 19.96731019 22.03307611 NAME = C20H18N4O2(3):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H18N4O2/c1-3-24-19(14-10-12-21-13-11-14)22-17-8-9-18(23-20(17)24)26-16-6-4-15(25-2)5-7-16/h4-13H,3H2,1-2H3 # SMILES : CCn1c(nc2c1nc(cc2)Oc1ccc(cc1)OC)c1ccncc1 # Smarts: Unknown # Reference code: EVENEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.18245187 24.74694023 25.08518324 H 21.51809052 24.07491355 24.53589481 C 23.20466901 25.41316026 24.40959690 H 23.30291258 25.27939592 23.33451140 N 21.93657886 24.87574946 26.39516632 H 22.52307015 25.82375924 28.13847334 C 29.23726727 27.05342542 18.25819525 H 28.71357738 27.13380278 17.30833007 C 29.76908054 25.02787353 16.35612093 H 28.67407556 24.95754406 16.45930086 H 30.13701050 24.15155286 15.81344901 H 30.02334546 25.93841468 15.78991289 O 30.41764924 24.99995737 17.62239740 C 25.14178456 27.05015924 24.53713086 C 25.94821776 25.39444239 22.69700798 H 25.48086746 24.62148816 23.31770923 H 27.00858928 25.13119582 22.58033856 C 25.29037510 25.49402162 21.32259426 H 24.23840567 25.80010845 21.39700157 H 25.32988058 24.51979889 20.81780646 H 25.81824705 26.22460845 20.69779089 C 24.04783080 26.27656984 25.12680920 C 23.78396341 26.42872693 26.49836920 H 24.40096951 27.10080516 27.09172500 C 30.12767243 26.00138778 18.50848100 C 30.79542204 25.93301582 19.74058610 H 31.48968630 25.11201038 19.91444890 C 30.57135226 26.89953420 20.71254625 H 31.08309580 26.85362122 21.67282074 N 25.91091668 26.65328843 23.44107090 C 28.50698642 28.80113505 22.32964807 C 28.35007417 29.86309469 23.25483895 H 29.01804032 30.71875114 23.18411013 C 27.35875415 29.78793896 24.22194827 H 27.21484665 30.58425756 24.95132386 C 26.55196204 28.64037237 24.22336523 C 26.81799558 27.66842914 23.23485704 C 29.67817808 27.94010552 20.45876760 C 29.01743418 28.02262909 19.24087506 H 28.32668771 28.84513432 19.05996919 N 27.76547620 27.70117362 22.29642763 N 25.51280012 28.23035101 25.02187111 O 29.50906590 28.95466524 21.40971873 NAME = C19H21N3O:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H21N3O/c1-14-8-10-16(11-9-14)18(19(23)21-2)22-17(13-20)12-15-6-4-3-5-7-15/h3-11,17-18,22H,12H2,1-2H3,(H,21,23)/t17-,18-/m0/s1 # SMILES : N#C[C@@H](N[C@@H](c1ccc(cc1)C)C(=O)NC)Cc1ccccc1 # Smarts: Unknown # Reference code: EVEZOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 47.49655706 46.71249237 51.61098409 C 48.80076199 46.54308607 51.95810877 C 46.49060898 45.68850469 51.79664249 H 47.25637028 47.62931772 51.24172706 H 49.07351029 47.23310248 49.24978822 H 45.97463003 45.46136103 50.85333192 H 45.74300152 45.99053290 52.54447263 H 46.99844346 44.78499715 52.15193045 C 48.86278744 47.66569060 44.30665892 C 47.92346256 47.11840435 45.18266802 H 48.94564896 47.28834206 43.28766720 H 47.26847240 46.31332174 44.84968171 N 49.10875012 48.69954054 50.73273866 C 49.38065624 48.28654780 49.35261141 C 48.54961387 49.13101862 48.35690290 C 48.64780568 48.64191679 46.93356409 C 47.81883241 47.60431323 46.48549839 C 48.78966997 49.35295011 53.58197546 C 48.93417183 50.00062759 54.80835471 H 49.45232527 49.64959836 50.88497587 H 48.87384128 50.17960653 48.42692524 H 47.51039338 49.08652795 48.71096509 H 47.07901312 47.17512069 47.16456153 H 47.86963348 49.48631005 53.01206032 H 48.12662722 50.63624788 55.17559637 H 49.48769117 51.31274769 57.05182295 C 49.69326050 48.69921337 44.74164845 H 50.43017177 49.13049698 44.06440609 N 51.95990501 48.47554007 48.82915540 C 49.67600446 47.80862996 51.76069272 C 49.58582362 49.18319267 46.04570057 C 50.82027666 48.35732655 49.02768375 C 49.81257850 48.53731750 53.08222821 C 50.09253256 49.84640644 55.57986256 C 51.10914714 49.02398712 55.07475472 C 50.97400823 48.38141077 53.84691054 C 50.23737700 50.52349722 56.91669071 H 50.67251914 47.42638542 51.47938083 H 50.24451767 49.98485984 46.38195413 H 52.02604163 48.88790614 55.65076772 H 51.77797162 47.74674914 53.47351212 H 50.11198037 49.80294075 57.73883581 H 51.23191227 50.97485534 57.03310234 NAME = C22H18O2(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H18O2/c1-15-7-11-17(12-8-15)21(23)19-5-3-4-6-20(19)22(24)18-13-9-16(2)10-14-18/h3-14H,1-2H3 # SMILES : O=C(c1ccccc1C(=O)c1ccc(cc1)C)c1ccc(cc1)C # Smarts: Unknown # Reference code: EVIXAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.77696189 46.70055121 38.25241389 C 23.65467409 47.91088842 37.56781417 H 23.48428649 47.91311293 36.49084930 C 23.77309780 49.12835170 38.24621997 C 23.80163244 50.42363630 37.47542028 C 22.66341020 50.75106670 36.57661291 C 22.83979582 51.72696416 35.58183313 H 23.81819861 52.19651212 35.48380996 C 21.78719452 52.08090211 34.75058583 H 21.94081615 52.83377311 33.97536127 C 20.51944017 51.48885002 34.89320941 C 20.34647954 50.52875966 35.89788426 H 19.36666719 50.06933782 36.03632529 C 21.40304749 50.15680968 36.72641346 H 21.24289625 49.42059365 37.51334132 C 19.38459118 51.88539699 33.98943468 H 19.18857197 52.96553767 34.05046455 H 18.45873644 51.35804198 34.24811465 H 19.61918117 51.66226279 32.93838473 O 23.00603877 51.15709364 40.29769417 H 24.09364278 45.75920962 40.16975563 C 24.00897076 46.70056263 39.62711778 C 24.13126467 47.91091106 40.31169641 H 24.30165391 47.91315363 41.38866094 C 24.01284902 49.12836305 39.63326929 C 23.98431767 50.42365894 40.40405223 C 25.12255014 50.75110367 41.30284168 C 26.38291077 50.15684509 41.15303554 H 26.54305858 49.42062817 40.36610774 O 24.77990607 51.15707794 37.58178201 C 24.94617329 51.72701035 42.29761462 H 23.96777124 52.19655930 42.39564040 C 25.99877774 52.08095198 43.12885742 H 25.84516055 52.83382916 43.90407673 C 27.26652666 51.48888890 42.98623717 C 27.43948119 50.52879998 41.98155773 H 28.41929430 50.06938003 41.84311392 C 28.40137468 51.88536616 43.89004032 H 28.59715576 52.96557252 43.82941828 H 29.32731972 51.35829156 43.63106415 H 28.16695809 51.66174829 44.94101072 NAME = C14H19N3O7S2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C14H19N3O7S2/c1-15-12(20)16-4-2-6-23-10(18)8-25-26-9-11(19)24-7-3-5-17(13(15)21)14(16)22/h2-9H2,1H3 # SMILES : O=C1OCCCn2c(=O)n(CCCOC(=O)CSSC1)c(=O)n(c2=O)C # Smarts: Unknown # Reference code: EVOGUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 24.32225755 24.57767152 30.74482550 S 24.16575433 26.47784399 30.02111389 C 25.30284224 23.66857095 29.49361539 C 25.50168105 27.43002874 30.81222047 H 24.85476921 22.66243438 29.46189354 H 25.18618260 28.48201203 30.77362559 H 25.57271930 27.14807816 31.87209977 O 27.53321385 23.22818016 28.75123664 O 31.18916625 23.74662638 34.44330450 O 27.81128570 26.50056973 33.03386419 O 32.08795760 28.12046634 33.40629717 O 27.18668622 23.55041732 30.97433219 O 27.29647424 26.32170023 29.59077566 O 27.63453254 28.35867351 30.53876250 N 31.68344587 25.92479974 33.90177585 N 29.50071268 25.06979126 33.63973664 N 29.94242321 27.34072928 33.17383839 C 30.82053972 24.83403607 34.02910697 C 28.99576511 26.31713587 33.26506753 C 31.29584894 27.19445258 33.48393261 C 28.56263828 23.93120540 33.71438696 C 28.80998273 22.87880687 32.62938082 C 28.60172561 23.33948696 31.19972941 C 26.79796554 23.48801722 29.68019047 C 26.88338086 27.27279305 30.21505885 C 29.06115717 28.23961896 30.31635785 C 29.77051173 29.08635650 31.35789130 C 29.48181453 28.69340057 32.81095457 C 33.09291402 25.74825611 34.25759884 H 28.67765465 23.47463300 34.70445100 H 27.56052821 24.36158564 33.62872551 H 28.14092833 22.02900503 32.83083393 H 29.83529078 22.49571604 32.72488023 H 29.12328229 24.28411750 30.97931204 H 28.96582622 22.59039925 30.48546543 H 29.33709283 27.17755174 30.37030101 H 29.29102879 28.58818103 29.29956928 H 30.85248928 29.04527733 31.16766240 H 28.40557775 28.71016746 33.00658377 H 33.34952043 26.38388825 35.11284542 H 33.23513872 24.69634752 34.51251487 H 33.72622622 26.03082082 33.40997712 H 29.47085017 30.13869268 31.24090553 H 29.98727215 29.39434436 33.48414366 NAME = C22H18O2(3):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H18O2/c1-15-12-13-18(14-16(15)2)22(24)20-11-7-6-10-19(20)21(23)17-8-4-3-5-9-17/h3-14H,1-2H3 # SMILES : O=C(c1ccccc1C(=O)c1ccccc1)c1ccc(c(c1)C)C # Smarts: Unknown # Reference code: EVOHUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.54720130 28.89016456 24.55196141 C 33.16117649 27.91612463 25.47475807 H 32.10880323 27.65046891 25.57723396 H 33.81983676 26.51366088 26.98114686 H 35.19837359 29.98378510 23.69498785 C 38.63830101 30.24403748 23.38568125 C 38.96883817 28.97158027 22.64839216 C 40.39424059 28.62625016 22.40815239 C 41.42572548 29.15531044 23.19650890 C 42.75945539 28.78760071 23.00743236 C 43.07505987 27.87041030 21.97958372 C 42.03807004 27.34551764 21.19346825 H 42.28544108 26.63575142 20.40228737 C 40.71332471 27.70351233 21.40331487 H 39.90885205 27.28078285 20.80266792 C 44.49615508 27.44955247 21.72819394 H 44.55768173 26.73845206 20.89629572 H 44.93884319 26.97138791 22.61509219 H 45.13734631 28.31054758 21.48581201 H 44.58853156 29.91211754 23.31677182 O 38.04897693 28.27093803 22.23589859 C 34.89153265 29.23618188 24.42550465 C 34.12311960 27.27580812 26.26335501 C 35.46658418 27.60832894 26.12769949 H 36.23612795 27.11242258 26.71852613 C 35.86062027 28.59809109 25.21381680 C 37.31190799 28.90465003 25.06884807 C 37.71966014 30.21821922 24.45181917 H 41.17824548 29.85057688 23.99940895 C 43.83129912 29.36136897 23.89492646 H 43.40306475 30.05139191 24.63118549 H 44.36732154 28.57376284 24.44550773 O 38.18065095 28.13930401 25.47247804 C 38.69283928 32.66849684 23.50250335 H 39.06734754 33.61951473 23.12424733 C 39.11960038 31.47293370 22.92208287 H 39.81844946 31.49179444 22.08540916 C 37.29816003 31.42052275 25.02866796 H 36.59585021 31.39693282 25.86246080 C 37.78580426 32.64206023 24.56100132 H 37.45622732 33.57137326 25.02522184 NAME = C13H24O2PS4:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C13H24O2PS4/c1-9(2)11(17)19-12(10(3)4)20-16(18)14-7-13(5,6)8-15-16/h9,16H,7-8H2,1-6H3 # SMILES : S=C(C(C)C)SC(=C(C)C)SP1([S])OCC(CO1)(C)C # Smarts: Unknown # Reference code: EWETOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.88897878 19.14597594 22.29218930 H 25.19178492 18.61024667 21.62907252 H 26.60588768 19.69924658 21.67188868 H 26.42537344 16.50525609 21.79428599 C 23.60204466 13.81471824 22.96941634 H 24.36955098 14.57804460 23.15469920 H 23.36997395 13.81423609 21.89664588 P 24.11495258 19.73945414 24.17620585 S 23.60511494 21.15339880 25.36070912 S 22.60703253 18.82396674 22.96501866 S 22.02954312 16.54129136 24.83436691 O 25.15370314 20.17664722 23.01348949 O 24.86797792 18.53370550 24.95429980 C 25.56800309 17.53680517 24.16470658 H 26.04114625 16.87403581 24.90090918 H 24.82805285 16.95611233 23.59170724 C 21.55969744 18.14675060 24.23661457 C 20.48551283 18.80509192 24.74009990 C 20.11325734 20.19421844 24.32104478 H 20.79297963 20.60738810 23.57216946 H 19.08698917 20.19735192 23.92259591 H 20.11957739 20.86014712 25.19677511 C 19.57575388 18.19660091 25.76686640 H 19.80367988 17.14666143 25.97371335 H 19.64646971 18.76142684 26.70923781 H 18.53079195 18.27350597 25.43169096 C 21.78623374 15.47790052 23.46903664 C 22.33041253 14.08945039 23.79182381 H 22.61283101 14.08822883 24.85967445 C 21.26648938 13.00510223 23.57549374 H 20.95777424 12.97374645 22.52295369 H 21.66982817 12.02181330 23.85271578 H 20.37483243 13.19670732 24.18628928 H 24.02055838 12.83574332 23.23935343 C 27.20337962 17.03622654 22.36108669 H 27.93250688 17.43634182 21.64294294 C 26.61097171 18.15994336 23.22429533 C 27.71517510 18.87002251 24.02267958 H 28.22714647 18.16147901 24.68843700 H 28.46664679 19.29945042 23.34570949 H 27.31318457 19.68197900 24.64033105 H 27.72804479 16.30099876 22.98691475 NAME = C18H20ClN3O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H20ClN3O/c1-18(2,3)22-17(20-15-12-8-7-11-14(15)19)21-16(23)13-9-5-4-6-10-13/h4-12H,1-3H3,(H2,20,21,22,23) # SMILES : Clc1ccccc1N/C(=N\C(=O)c1ccccc1)/NC(C)(C)C # Smarts: Unknown # Reference code: EXOHEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.84114807 28.23268566 21.85719734 H 8.63763602 28.47124552 22.89922990 C 10.02894860 28.63668121 21.25018844 C 10.27510242 28.31952167 19.91214892 H 11.20450395 28.63573489 19.43773088 C 9.32765255 27.59525751 19.18342421 H 9.51710499 27.34637795 18.13905594 C 8.14091435 27.19052354 19.78961133 H 7.38968104 26.62444699 19.24054673 C 6.59666838 27.05694185 21.74874471 O 5.79704281 26.37360324 21.06219298 N 6.42935298 27.43816626 23.04924408 N 4.24145812 26.54922903 23.08077262 H 4.54479033 26.21117880 22.13317849 Cl 3.25579337 23.80878968 22.44971166 C 5.30372660 27.15468622 23.69634802 C 2.97939148 26.25945315 23.60554563 C 2.38747369 25.00037396 23.36646938 C 1.11548224 24.69682641 23.84836998 H 0.69435547 23.71428516 23.64278951 C 0.40531704 25.63980702 24.58969034 H -0.58494053 25.39323147 24.96999601 C 0.96467751 26.89641263 24.82535760 H 0.40751823 27.65081132 25.37976811 C 2.22792961 27.20522827 24.32828079 H 2.63824822 28.20510768 24.46603652 N 5.19477005 27.45504143 25.01372504 H 4.35378559 27.12207841 25.47229273 C 6.20474774 28.08685767 25.89501983 C 7.47167158 27.21812498 25.98883209 H 7.22402424 26.21321479 26.35651745 H 8.18807477 27.67244188 26.68660221 H 7.94696230 27.11983086 25.00726385 H 6.97584072 29.46564239 24.39063005 C 5.53510573 28.17471414 27.27486579 H 4.62217703 28.78624934 27.23559480 H 6.21878451 28.63723806 27.99665015 H 5.27323718 27.17618351 27.65431706 C 6.54088323 29.50208530 25.39469497 H 7.25899214 29.97870617 26.07524075 H 5.63614682 30.12390149 25.35895173 H 10.76689144 29.20015619 21.82176277 NAME = C14H29N3Si:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C14H29N3Si/c1-13(2,3)16-10-11-17(14(4,5)6)12(16)15-18(7,8)9/h10-11H,1-9H3 # SMILES : C[Si]([N][C]1N(C=CN1C(C)(C)C)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: EXUPOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.89586685 17.38927086 20.30907775 H 26.81388295 17.21718073 18.54385186 H 28.21642050 16.58958602 19.43132174 Si 28.38904201 19.06665984 19.16302387 N 27.31608792 20.35348942 19.03818530 N 26.96444793 22.71955404 18.70244130 N 25.52539390 21.64886648 20.01252484 C 26.68747418 21.44594900 19.24021175 C 26.01169079 23.63097910 19.13653729 C 25.13487728 22.97865017 19.93457964 C 28.07911798 23.01756234 17.76260156 C 28.03418568 24.49888737 17.36248762 C 29.42134865 22.74540132 18.46419509 C 27.90861027 22.16053140 16.49559781 C 24.79822156 20.57713670 20.74554046 C 25.71908199 19.98680956 21.82785171 C 24.33535149 19.50826605 19.73948675 C 23.56167766 21.17120989 21.43441500 C 29.55211737 19.30107006 20.63902400 H 26.02526190 24.67400320 18.85961775 H 24.27381670 23.37099752 20.45361519 H 28.16777411 25.16575930 18.22483691 H 28.85851078 24.69213206 16.66487689 H 27.09929277 24.76023109 16.84941988 H 29.52316080 23.38455302 19.35142686 H 29.49925939 21.70286240 18.78092258 H 30.25362316 22.96489004 17.78223881 H 27.85305957 21.09755538 16.74511342 H 26.98629236 22.44340338 15.97040500 H 28.75581384 22.31906437 15.81527018 H 26.62326323 19.55879448 21.38916262 H 23.61042800 19.94072931 19.03666550 H 25.18038110 19.11539728 19.16767179 H 23.85033971 18.67675391 20.26777690 H 22.85589044 21.60557841 20.71418002 H 28.99531292 19.36323478 21.58433106 H 28.82851315 18.71621233 16.71949307 H 26.01707930 20.76727865 22.54069939 H 25.19251479 19.19684858 22.37974251 H 23.03970913 20.36297318 21.96147475 H 23.82792789 21.93347073 22.17892741 C 29.45325102 18.87639703 17.60992137 H 30.14513221 20.22108208 20.54178389 H 30.25270399 18.45669768 20.71682880 H 30.07950165 19.75992382 17.42522004 H 30.12025719 18.00720111 17.70798341 NAME = C17H19NO4S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H19NO4S/c1-3-22-17(19)14(2)18(15-10-6-4-7-11-15)23(20,21)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3/t14-/m0/s1 # SMILES : CCOC(=O)[C@@H](N(S(=O)(=O)c1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: EYONIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.72131150 25.86427720 27.16830138 O 10.20024753 28.01267167 26.59581734 C 10.43074658 26.68226066 26.62053667 C 9.01630926 28.47349661 27.30574528 C 9.33277643 28.81933901 28.74939916 H 11.53304545 26.73672663 24.80785231 H 8.24634820 27.69455047 27.24139898 H 8.69359248 29.35562359 26.74013145 H 10.09087046 29.61008562 28.81206115 H 8.42226541 29.18124986 29.24672902 H 9.69434903 27.94013943 29.29648424 H 16.00652859 24.24296283 22.80648581 C 17.17080266 24.84723543 24.52355614 H 17.95069084 24.10542693 24.35273716 H 11.94871319 24.36165068 26.73209326 H 12.80485673 24.58394020 25.17758920 H 14.22589306 25.95051444 23.19584025 S 13.86496156 27.89736470 25.28836146 O 14.43996328 29.00667767 26.01655971 O 13.12142153 28.08869664 24.05879869 N 12.84377714 27.09041396 26.34072042 C 15.18454867 26.73978417 24.95707875 C 15.07708553 25.86835097 23.86985417 C 16.07753229 24.92089894 23.65676073 C 17.27299062 25.73059386 25.60052277 C 16.28086085 26.68525417 25.82240597 C 13.23569927 26.96579701 27.71681921 C 13.89844197 25.82185310 28.18074186 C 14.24473713 25.71697629 29.52785808 C 13.94401698 26.75364540 30.41243613 C 13.29977968 27.90160853 29.94630403 C 12.94592889 28.00914589 28.60314278 C 11.69611178 26.32990265 25.81633681 C 11.89109145 24.81713731 25.73712585 H 18.13221121 25.68155550 26.26898889 H 16.35007613 27.38913463 26.64957193 H 14.15496530 25.02664692 27.48373363 H 14.75745550 24.82396130 29.88475274 H 14.21700815 26.66968925 31.46419215 H 13.07244568 28.71807619 30.63151869 H 12.45368708 28.89837472 28.21681565 NAME = C20H18ClN3O4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H18ClN3O4/c1-4-27-20(25)16-10(2)28-19(23)14(9-22)17(16)13-7-11-5-6-12(26-3)8-15(11)24-18(13)21/h5-8,17H,4,23H2,1-3H3/t17-/m0/s1 # SMILES : CCOC(=O)C1=C(C)OC(=C([C@@H]1c1cc2ccc(cc2nc1Cl)OC)C#N)N # Smarts: Unknown # Reference code: EZEMOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.36103857 11.76663237 23.00615495 C 11.40216653 12.70018613 23.95250304 H 11.98669295 11.78730928 23.87231505 C 10.08147016 12.78851610 23.54472170 C 10.01609362 10.50951290 22.84275378 H 9.27124031 9.84253592 22.39867609 H 10.34494695 10.10068491 23.81071914 N 13.34458894 13.72921337 24.88522359 O 13.60359849 16.00043435 28.49064361 O 12.99184320 19.91081963 25.92203765 C 13.33380418 16.05488294 25.58858963 N 14.09221261 20.35075101 24.01603303 H 14.86147870 20.16343902 23.38134799 H 13.93800855 21.32567632 24.24759397 O 12.15177181 17.47974445 29.40006616 C 14.06957489 17.24094134 26.20852639 H 14.96315223 16.83776673 26.70138801 C 12.01780290 16.16435504 25.18428379 H 11.49418878 17.11451550 25.31189763 C 13.22010766 17.93683070 27.25923909 C 11.32838982 15.07121190 24.62380628 C 12.04317723 13.83892787 24.49531483 C 13.93496705 14.77985726 25.38659373 C 12.72868948 19.18558017 27.07339781 C 9.97622158 15.12201542 24.19567696 H 9.42303145 16.05752580 24.28903671 C 15.51107592 17.89365070 24.21443929 C 13.91285338 19.45085021 25.02651306 C 12.91212430 17.16821410 28.49708309 C 11.86897624 20.00938414 27.96534625 H 11.62801953 19.46903244 28.88157503 H 10.94101799 20.27407937 27.43763054 H 12.38394791 20.95109567 28.20435895 C 14.51223996 18.23364335 25.15028256 C 9.36597881 14.01127274 23.66942339 H 8.32950562 14.03480055 23.33567436 C 13.33624006 15.08514176 29.58314395 H 12.24958318 15.02991099 29.73349916 H 13.77759811 15.50082588 30.50084959 C 13.93932080 13.74803193 29.21090000 H 13.48761827 13.35230075 28.29243217 H 13.76375592 13.02705215 30.02042117 H 15.02123602 13.82926954 29.04974954 Cl 15.61710243 14.55308397 25.83667127 N 16.33629850 17.65590855 23.42029315 NAME = C20H23NO4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H23NO4/c1-4-24-19(23)17-15(12-8-6-5-7-9-12)16-13(22)10-20(2,3)11-14(16)25-18(17)21/h5-9,15H,4,10-11,21H2,1-3H3/t15-/m0/s1 # SMILES : CCOC(=O)C1=C(N)OC2=C([C@@H]1c1ccccc1)C(=O)CC(C2)(C)C # Smarts: Unknown # Reference code: EZEQAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.05559783 25.32364448 28.87793452 H 29.67911835 21.35346982 25.08928710 C 29.10342347 22.09744449 30.27104580 H 29.91834059 21.38717107 30.47039132 H 28.16073925 21.61529763 30.56388371 H 30.59717532 27.45202020 23.17873463 H 28.50769180 28.58465308 22.33440944 H 28.10584067 27.01068566 23.06433198 O 31.77205521 24.87368764 28.71626954 O 29.79935642 27.17911041 25.07917701 O 32.06721831 27.22849750 25.22974573 C 28.15371715 24.38238161 30.79303882 H 28.23787014 25.24933792 31.47273656 N 33.15734037 25.83682068 27.23102531 H 33.27022359 26.47627535 26.43548540 H 33.85244576 25.78332790 27.96455072 C 30.76629063 26.01275934 26.84218345 C 29.38669336 25.05014685 28.65102683 C 29.38047978 25.53669494 27.22285358 H 28.67267441 26.37445005 27.15695799 C 30.52991497 24.70243581 29.28163108 C 30.62274073 24.09036597 30.63900028 H 31.46005477 23.37521484 30.64219982 H 30.89025116 24.87519178 31.36911798 C 28.11103638 24.94041345 29.37650174 C 30.97612352 26.84564559 25.67205423 C 31.86597244 25.61267460 27.55778541 C 28.85498719 24.44086971 26.29074992 C 29.30921539 23.40080199 31.06699758 C 27.63138838 24.59931671 25.63432669 H 27.05596118 25.50954581 25.80244049 C 29.88769902 27.94629802 23.85700032 H 30.29112117 28.94317949 24.08870744 C 29.58332538 23.26288129 26.08520723 H 30.54474631 23.12324925 26.58271769 C 28.49192637 28.01649717 23.27400855 H 27.79882154 28.51480561 23.96412419 C 27.14495983 23.60479855 24.78534872 H 26.18832776 23.74379542 24.28088382 C 27.87725359 22.43328157 24.58550878 H 27.49800117 21.65482489 23.92338755 C 29.37439852 23.07427012 32.56535769 H 30.20772244 22.39124109 32.78605194 H 29.51312741 23.98285477 33.16864655 H 28.44782294 22.58733602 32.89970679 C 29.09932500 22.26452896 25.24000383 H 29.06396415 22.27121491 29.18749030 NAME = C23H21N:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C23H21N/c1-13-9-15(3)21-19(11-13)24-18-8-6-5-7-17(18)23(21)22-16(4)10-14(2)12-20(22)24/h5-12,23H,1-4H3 # SMILES : Cc1cc(C)c2c(c1)N1c3c(C2c2c1cc(cc2C)C)cccc3 # Smarts: Unknown # Reference code: EZOLUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.40547100 29.98957500 31.39014167 H 19.85048107 29.98957500 33.80569534 H 26.89943107 25.87988136 35.08579210 C 27.51274503 25.65363725 32.44684211 H 26.89979230 25.14480788 31.68866370 H 27.85398487 24.89773539 33.16462106 H 28.39804999 26.05138406 31.92999476 H 22.80837139 29.98957500 30.65022931 N 24.96874629 29.98957500 32.34560146 C 25.78641751 32.25970584 35.18449849 C 25.78641751 27.71944416 35.18449849 C 26.50565915 33.26052123 34.50739480 C 26.50565915 26.71862877 34.50739480 H 26.89943107 34.09926864 35.08579210 C 26.73820259 33.22803277 33.12897834 C 26.73820259 26.75111723 33.12897834 C 26.23352574 32.14741636 32.38547479 C 26.23352574 27.83173364 32.38547479 H 26.39014362 32.07503933 31.30891444 H 26.39014362 27.90411067 31.30891444 C 25.52537246 31.15660528 33.04096302 C 25.52537246 28.82254472 33.04096302 C 22.54190453 29.98957500 31.70649711 C 20.89365598 29.98957500 33.48974899 C 21.91051723 29.98957500 34.45468897 H 21.66329235 29.98957500 35.51754305 C 23.23537879 29.98957500 34.03735340 C 24.49296867 29.98957500 34.89461720 H 24.27832949 29.98957500 35.96659705 C 25.29478141 31.19929155 34.42274441 C 25.29478141 28.77985845 34.42274441 C 23.53957424 29.98957500 32.66807038 C 25.56590122 32.34310944 36.67244920 C 25.56590122 27.63604056 36.67244920 H 26.03463694 33.24259739 37.08891065 H 26.03463694 26.73655261 37.08891065 H 24.49546952 32.37911880 36.92302692 H 24.49546952 27.60003120 36.92302692 H 25.99142005 31.47387260 37.19556803 H 25.99142005 28.50527740 37.19556803 C 27.51274503 34.32551275 32.44684211 H 26.89979230 34.83434212 31.68866370 H 27.85398487 35.08141461 33.16462106 H 28.39805000 33.92776594 31.92999476 NAME = C24H15NO:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C24H15NO/c1-26-24-19-12-4-8-15-6-2-10-17(21(15)19)23(24,14-25)18-11-3-7-16-9-5-13-20(24)22(16)18/h2-13H,1H3/t23-,24- # SMILES : N#C[C@]12c3cccc4c3c([C@]2(OC)c2c3c1cccc3ccc2)ccc4 # Smarts: Unknown # Reference code: EZOPOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.96104042 16.97793883 21.07989972 C 20.38049862 19.11016033 21.20190313 C 20.68863408 20.13674289 22.12827316 C 20.27527874 19.49902973 19.84013937 H 20.03767051 18.75226171 19.08163630 C 20.46304566 20.82098488 19.47545030 C 24.18401590 20.74586451 26.49460985 H 24.50336788 20.27133832 27.42269211 C 22.82312419 20.63371365 26.10678412 H 22.11907808 20.08751855 26.73340767 C 20.79642070 19.92078449 23.51313452 C 20.62023842 18.64770873 24.01216006 H 20.69716605 18.44008857 25.07928895 C 20.32168269 17.59763346 23.10619186 H 20.17926144 16.59136936 23.50063372 H 18.46032385 20.41571746 24.56851253 C 23.61495104 23.32227289 22.20907658 H 23.22073047 23.82553784 21.32662013 C 24.99248671 23.43770434 22.53347406 H 25.63474229 24.02501868 21.87718461 H 20.36584038 21.10147961 18.42662403 C 20.78098779 21.83159239 20.42172068 H 20.91732380 22.86153024 20.09249581 C 20.90443504 21.47461540 21.74515584 C 21.30558461 22.28136582 22.97296527 O 20.08682447 21.60684536 25.17079636 N 19.95476572 24.51692848 23.18291470 C 25.53947862 22.84363812 23.65813243 H 26.60021054 22.96845215 23.87904137 C 24.72395675 22.07882671 24.53286860 C 25.11587392 21.43391343 25.73533240 H 26.15352899 21.49203769 26.06616625 C 22.42259905 21.23769000 24.93556390 C 21.07886516 21.23482337 24.23759349 C 22.80780824 22.57832929 23.03887673 C 23.35830929 21.96100750 24.17643818 C 18.72540741 21.46865082 24.74595599 H 18.12275507 21.86546314 25.56894593 H 18.51293008 22.05477142 23.83965630 C 20.54533236 23.51785795 23.10648136 NAME = C22H17BrO:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C22H17BrO/c1-14(2)22-19(13-15-7-10-17(23)11-8-15)21-18-6-4-3-5-16(18)9-12-20(21)24-22/h3-13,22H,1H2,2H3/b19-13-/t22-/m0/s1 # SMILES : CC(=C)[C@@H]1Oc2c(/C/1=C/c1ccc(cc1)Br)c1ccccc1cc2 # Smarts: Unknown # Reference code: EZOPUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 67.53687838 70.64140463 70.49767562 C 66.90201078 69.00690047 68.65078355 H 66.82824037 69.82537169 67.92101197 H 65.88736416 68.84860998 69.05073649 H 67.20949493 68.09599273 68.12443709 C 67.39466445 69.67821776 73.55692534 C 67.26829342 69.72509774 74.96421004 C 66.36862614 68.92232599 75.65430529 H 66.28762342 68.98662471 76.73780035 C 65.56914527 68.03103929 74.93771651 C 65.67863063 67.93366793 73.55178029 H 65.06988595 67.21700355 73.00329821 C 66.58446501 68.74505662 72.87356718 H 66.69120089 68.60554158 71.80108366 H 66.47571383 70.64271068 70.79719609 C 67.86192061 69.35547376 69.75204637 C 68.93252027 68.61545613 70.05945692 H 69.16338156 67.70520005 69.50557934 H 69.59939268 68.88629358 70.87701376 C 68.33873200 70.59632392 72.94111818 H 67.88875814 70.42511223 75.52578326 O 67.67758953 71.73968126 69.52343011 C 68.44380473 71.02255526 71.65144433 C 69.31486354 72.06228594 71.12081855 C 70.49397409 72.71216720 71.59812367 C 71.21362165 72.32633222 72.75715022 H 70.88983791 71.46031494 73.32933479 C 72.34890086 73.00619827 73.15465528 H 72.88630865 72.67978453 74.04519036 C 72.82572336 74.10806575 72.41515224 C 72.16811208 74.49103510 71.26483165 H 72.54081111 75.32582263 70.66903280 C 71.00827355 73.81041529 70.81987762 C 70.36743183 74.18894081 69.60711057 H 70.78114566 75.02631446 69.04380777 C 69.26510253 73.51773547 69.12690851 H 68.78145496 73.79061452 68.19067265 C 68.76793386 72.45474705 69.89891393 H 69.00085163 71.07686631 73.66120078 H 73.71774401 74.64088258 72.74312375 NAME = C24H17NO:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C24H17NO/c1-15-21-19-13-7-5-11-17(19)18-12-6-8-14-20(18)24(26)23(21)25-22(15)16-9-3-2-4-10-16/h2-14,25H,1H3 # SMILES : Cc1c([nH]c2c1c1ccccc1c1c(c2=O)cccc1)c1ccccc1 # Smarts: Unknown # Reference code: EZUJEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.88847176 42.22545592 61.36424731 H 26.09847102 43.27865609 61.19993855 C 24.79686535 41.65562776 60.72608165 H 24.18883142 42.25523386 60.04893660 C 24.46585637 40.32723852 60.99474339 H 23.59110914 39.86624626 60.53688199 C 25.24780987 39.60137845 61.88214913 H 24.95576353 38.58096295 62.12386389 C 26.38263384 40.14397876 62.52248607 C 26.70285724 41.50755355 62.26624017 C 27.76724599 42.23168802 62.95356821 C 28.16969831 41.97525702 64.27653241 C 27.69439798 39.52817298 64.67337985 C 27.13248174 39.21788529 63.40579060 C 27.20403545 37.87026938 62.98791769 H 26.84573510 37.61644032 61.99169164 C 27.73120695 36.86480938 63.78670059 H 27.77842768 35.84362508 63.40813892 C 28.43311902 43.43207878 62.54436759 C 28.47660774 44.03688015 61.17266135 H 27.70321024 44.80410483 61.01123158 H 28.33705565 43.27004855 60.40064255 H 29.44670798 44.51906339 60.99530799 C 29.18743242 43.87998369 63.64143483 C 30.10354255 45.01086442 63.78779925 C 29.82636397 46.25689841 63.19623627 H 28.90117090 46.39358702 62.63889409 C 30.70304951 47.32889626 63.34874778 H 30.46571353 48.28714792 62.88665406 C 31.28503032 44.88069006 64.54330758 H 31.53798957 43.91721978 64.98723911 O 28.21530840 41.07250638 66.42008253 H 29.34875849 43.05068758 65.61433494 C 27.95605698 40.89167364 65.21967659 C 28.19884976 37.17013274 65.06735552 H 28.59795957 36.39013218 65.71526038 C 28.18260397 38.48989580 65.48933570 H 28.57706089 38.77651551 66.46319111 C 31.87015141 47.18560559 64.10137053 H 32.55306136 48.02614628 64.22143661 C 32.15464748 45.95689624 64.70089693 H 33.06594608 45.83188458 65.28563037 NAME = C18H21ClO:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H21ClO/c19-16-3-1-15(2-4-16)17(20)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2/t12-,13+,14-,18- # SMILES : O=C(c1ccc(cc1)Cl)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 # Smarts: Unknown # Reference code: FABRAB10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 74.54894522 75.88500267 68.80276997 C 74.11462120 77.06610634 68.21668767 H 74.93305369 75.06584695 68.19746069 H 74.15406067 77.19881109 67.13604749 H 70.71782066 78.18483183 68.88107861 H 68.70644268 78.35289817 67.32276628 C 73.56145104 77.96434006 70.38651491 C 73.99981618 76.78925728 70.99212030 C 74.48827906 75.75486574 70.19365713 Cl 75.03100718 74.28207096 70.93951459 H 73.18274350 78.76280635 71.02150752 H 73.96556709 76.67170889 72.07354838 H 68.41022494 78.04483113 69.78833363 C 73.15622227 79.36048571 68.27500886 C 72.41157294 80.45205515 69.02276613 C 70.86183437 80.36608200 68.92302165 C 70.38200440 80.54358303 67.46510372 C 68.84422486 80.52617772 67.39921506 C 68.27736962 81.67553397 68.25076707 C 68.32366540 79.18224640 67.93874392 H 72.72861877 81.40514370 68.57590205 H 70.79797141 79.74953876 66.82807204 H 70.77021434 81.49396700 67.06464764 H 68.52905187 80.65099002 66.35170478 H 67.17708002 81.68516378 68.19453342 H 68.62521240 82.64482263 67.85895692 H 67.22435061 79.14638316 67.87514067 O 73.36774945 79.47587264 67.07121783 C 68.73068272 81.50057258 69.71102158 C 68.20991600 80.15761836 70.25308045 C 68.77480813 79.00849112 69.39982831 C 70.31255332 79.02646680 69.46448024 C 70.26770252 81.51266921 69.77358044 H 72.68986104 80.47656227 70.08554274 H 68.33706548 82.32635745 70.32414936 H 67.10863281 80.14082922 70.23090774 H 68.50923236 80.03125393 71.30622446 H 70.64455034 78.87644772 70.50511548 H 70.65490518 82.47867890 69.40966910 H 70.60395683 81.40885532 70.81900385 NAME = C22H17Cl2NO2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H17Cl2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11+,18-12+ # SMILES : C=CC(=O)N1C/C(=C\c2ccc(cc2)Cl)/C(=O)/C(=C/c2ccc(cc2)Cl)/C1 # Smarts: Unknown # Reference code: FABXAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 50.12727686 20.65961882 22.81733025 O 48.19178157 20.38727917 21.64971273 C 51.51214514 21.07010766 22.98006938 C 49.70306084 21.10103858 25.19372851 C 49.52092232 20.14942895 24.03264982 C 49.34408585 20.82346377 21.69010744 H 52.07156819 20.22327571 23.41988898 H 48.45736477 19.99694400 23.80471082 H 49.95502455 19.15873453 24.26998167 H 48.11744804 18.54665211 25.31653810 Cl 45.14936523 17.20073831 28.89327517 C 49.07637442 20.98888170 26.39513586 C 48.13844225 20.01706024 26.92579788 C 47.59226604 20.29058328 28.20081219 C 46.67781702 19.44247439 28.80997143 C 46.29002776 18.27635644 28.14666297 C 46.81334934 17.96366394 26.89032618 C 47.72509491 18.82421912 26.29026501 H 49.32170602 21.80163582 27.08529893 H 47.89807199 21.20123586 28.71675250 H 46.50530983 17.04871022 26.38776729 Cl 56.14379892 24.71522648 19.24427144 O 50.65103051 23.18563955 25.87987429 C 51.55649520 22.28080826 23.87506569 C 50.62755818 22.27426160 25.05073088 C 52.28900421 23.39816731 23.65433251 C 53.25562317 23.66853196 22.59879242 C 53.38019397 24.99165677 22.12657687 C 54.25188174 25.31898933 21.09536909 C 55.04511974 24.31762744 20.53011804 C 54.98029754 23.00536171 21.00111858 C 54.09333892 22.68966608 22.02583420 C 49.94690047 21.56159187 20.53912795 C 49.34543351 21.55313825 19.34585709 H 51.96924427 21.26320187 22.00663897 H 52.08146753 24.22308122 24.34303325 H 52.76341651 25.77289510 22.57173694 H 54.32581541 26.34190974 20.73101461 H 55.63069661 22.24332148 20.57573754 H 54.09277908 21.67379764 22.41721394 H 50.85587854 22.14567643 20.68248562 H 49.75047022 22.11047455 18.50248022 H 48.42506450 20.98717907 19.19976434 NAME = C8H11N5O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C8H11N5O2/c1-4-15-8(14)6-5(2)10-13-7(6)9-11-12(13)3/h4H2,1-3H3 # SMILES : CCOC(=O)c1c(C)nn2c1nnn2C # Smarts: Unknown # Reference code: CIPVOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 8.78038182 26.03990883 26.71694910 C 7.91368531 26.89113269 27.49335056 H 7.56851609 26.29206129 28.34017752 H 7.06056207 27.21781497 26.88514970 H 8.46664062 27.76988595 27.84886511 C 10.69214575 28.07948131 22.77859720 O 12.17570029 25.47656967 22.08443589 C 12.71984435 22.92653757 22.72759734 H 10.39729237 27.70238460 21.79080768 H 11.77782507 28.23561986 22.73664887 H 10.19219988 29.03530337 22.96930971 H 12.31120590 22.87383542 21.70809075 H 13.70447672 23.41168595 22.66247968 H 13.45123030 20.90657669 22.79776225 N 9.90658442 24.30004980 26.05708811 N 9.41507459 26.39689463 25.58951851 N 9.49607443 27.50666813 24.84526120 C 10.33637675 27.10546609 23.84704984 C 10.76457180 25.75490125 23.98525544 C 10.12561148 25.31152186 25.16672823 C 11.65861476 25.02359565 23.09412487 O 11.84654135 23.75041519 23.53804957 C 12.79593318 21.56474106 23.38387085 H 11.80415975 21.09882530 23.44349275 H 13.20189308 21.63815568 24.40074113 NAME = C17H20O5:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15+,16+/m0/s1 # SMILES : CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C # Smarts: Unknown # Reference code: FADCET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.27277965 14.81649059 17.77802675 O 9.46974896 16.59845229 13.42399862 O 7.66888783 17.31136448 18.77918371 O 12.27771839 16.68063240 19.53981202 O 13.77744678 18.08229281 18.55249567 C 9.69554926 16.11934690 15.82771067 C 8.98155858 16.38590036 14.53186539 C 7.54526947 16.31768148 14.83852305 H 6.78392604 16.41859047 14.06724329 C 7.32208285 16.07590588 16.14700479 C 8.63599946 15.98028833 16.91281244 C 8.85198434 17.08076383 17.96550542 H 9.06017118 18.02364476 17.43038718 C 9.95197479 16.79084082 19.00141192 H 9.79619949 15.75996531 19.36896597 C 11.35950263 16.87260493 18.42795335 H 11.56020139 17.86253115 17.99248165 C 11.63447244 15.77894627 17.38008277 H 12.72251506 15.68862580 17.27221878 C 11.03381400 16.05542284 16.01766543 C 9.56567326 17.75444749 20.13498543 H 9.89908323 18.77582075 19.87031318 C 8.03899574 17.76615826 20.01971797 C 12.03831080 16.26056297 14.92508288 H 11.57093833 16.48597266 13.96410636 H 12.66722827 15.36105196 14.82430709 H 12.72221394 17.07720859 15.20828041 C 5.99545573 15.85755107 16.78789558 H 5.19861165 15.79850393 16.03773277 H 5.76050808 16.66108340 17.49845202 H 5.99703506 14.92725388 17.37622465 C 13.46044080 17.36250968 19.47568248 O 7.22538738 18.09403338 20.84480368 C 10.02043100 17.42311922 21.55302803 H 9.50244813 18.07180093 22.26993530 H 11.10075930 17.55676285 21.66594507 H 9.77850498 16.38215797 21.80698123 C 14.27785383 17.11236375 20.71514800 H 15.32521093 17.35659295 20.51818199 H 14.17773801 16.07642123 21.05677756 H 13.91288824 17.76549075 21.52090186 NAME = C9H16O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H16O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h6-11H,1-5H2/t6-,7-,8+,9-/m1/s1 # SMILES : O[C@H]1[C@@H](O)C[C@@H]2[C@H]1CCCC2 # Smarts: Unknown # Reference code: CIZYOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.59660748 31.09547750 31.38359825 C 15.51861682 30.42998040 30.45911188 C 15.82213194 28.91550404 30.49880218 C 15.20272129 28.18350318 31.70160921 C 17.98572110 27.54647158 30.85957512 C 17.36737503 28.91249657 30.53260487 O 14.19368415 30.82494666 30.78191767 H 18.71288855 30.47692797 31.31831572 H 16.95069701 32.03701131 30.93673080 H 15.68517389 30.78631167 29.43076241 H 15.45734160 28.43170478 29.57868250 H 14.11303163 28.12560201 31.56619169 H 15.55888718 26.16672041 30.99036100 H 19.06727187 27.66001905 31.03508101 H 17.88662452 26.89785094 29.97335402 H 17.72196856 29.20974365 29.53077197 H 14.12102044 30.74199771 31.74950455 C 15.79829980 26.78237110 31.87496926 C 17.31896653 26.84857684 32.05136545 O 16.06300543 31.37729572 32.69387511 H 17.72253629 29.69922134 32.55331318 H 15.36874607 28.75477859 32.62988225 H 15.33470247 26.27996705 32.73687404 H 17.73873160 25.83858990 32.16921561 H 17.55081507 27.38580555 32.98611953 H 15.62208679 32.23974310 32.65029740 NAME = C20H21NO3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H21NO3/c1-14(2)19-21(18(22)16-11-7-4-8-12-16)17(20(23)24-19)13-15-9-5-3-6-10-15/h3-12,14,17,19H,13H2,1-2H3/t17-,19+/m0/s1 # SMILES : O=C(N1[C@H](OC(=O)[C@@H]1Cc1ccccc1)C(C)C)c1ccccc1 # Smarts: Unknown # Reference code: FALBIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.87855882 24.98417385 41.71182144 O 36.56406066 30.04951983 45.50996715 H 35.91648487 31.35318478 41.55550403 C 39.79408343 27.59225854 44.38791176 H 40.79112826 27.23558908 44.09353824 H 39.70567564 27.45333714 45.47331928 C 38.71815595 26.82344788 43.66119112 C 37.45713941 26.63037589 44.24193098 H 37.26723629 26.99244929 45.25215620 C 36.44010551 25.97649776 43.54643119 C 36.67146110 25.49631529 42.25666324 C 37.92725762 25.66891041 41.67220737 H 38.12032133 25.29022525 40.66853954 C 38.94120004 26.32650523 42.36838762 H 39.91732041 26.46213745 41.90136145 C 37.87308628 28.64373043 47.72592657 H 36.90703271 28.20464542 47.47842545 C 38.48571788 28.37452847 48.94754750 H 38.00846106 27.69775164 49.65593336 N 38.51254496 29.80156314 44.35879090 O 40.93938146 29.10918659 41.93980209 O 38.83608582 29.90722760 42.08336191 C 39.96805083 29.36854113 42.60321373 C 39.77641143 29.11983151 44.09602736 H 40.61836758 29.58615992 44.62639665 C 37.76903321 29.79110840 45.51674331 C 38.48830127 29.49557219 46.79942196 C 39.70339037 28.97953366 49.26883689 H 40.17886557 28.77479648 50.22782669 C 40.30260450 29.85937524 48.36575568 H 41.23797777 30.35544961 48.62404758 C 39.70191473 30.11138627 47.13260897 H 40.16421984 30.81552731 46.44043339 C 37.86039747 30.20853443 43.10146841 H 36.97412905 29.58195539 42.91349150 C 37.48738376 31.69680457 43.03895377 H 36.76109681 31.83697775 43.85296300 C 36.78829355 32.00413153 41.70989477 H 37.46876511 31.86797521 40.85850978 H 36.43390425 33.04299673 41.69649077 C 38.69301305 32.60831630 43.28476822 H 39.44637871 32.50346101 42.49157653 H 39.17502183 32.39316300 44.24809780 H 38.37547351 33.65870483 43.30342075 NAME = C18H25NO2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H25NO2/c20-18-16(13-15-5-2-1-3-6-15)7-4-8-17(18)14-19-9-11-21-12-10-19/h1-3,5-6,13,17-18,20H,4,7-12,14H2/b16-13+/t17-,18+/m0/s1 # SMILES : O[C@H]1[C@@H](CCC/C/1=C\c1ccccc1)CN1CCOCC1 # Smarts: Unknown # Reference code: FALSAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.79811425 24.06708462 24.13871846 C 33.53953368 22.76808112 23.70741293 H 34.26658570 21.07816014 22.57030636 H 32.61266571 22.27501826 24.00196563 H 33.07209421 24.58507632 24.76706550 H 34.88765190 26.30494396 25.28151485 C 34.97759847 24.74014543 23.76692730 C 35.90942962 24.03786148 22.97956740 C 35.20086166 26.10943466 24.25321883 C 35.65412015 22.73562277 22.55112389 H 36.86165114 24.50538332 22.73058829 H 35.90175063 26.24045217 21.63808273 H 36.39604482 22.21217320 21.94721744 C 35.69352707 27.16601340 23.57931380 O 35.41941059 28.46718888 25.60507084 C 35.89911470 28.49423208 24.27230015 N 37.32253670 30.33572324 26.25560737 C 37.40309601 28.88193904 24.19694269 C 38.31541405 29.68151837 27.11794338 C 36.11838428 27.19189996 22.13660093 C 37.11210476 31.71710186 26.70132224 C 37.60878943 27.55546189 22.02357892 C 37.66809407 30.25623750 24.82721458 C 37.90283338 28.87443674 22.74330332 H 37.95469384 28.10558483 24.75505361 H 38.41291347 28.62801213 26.82256336 H 35.34044568 29.26285908 23.68777912 H 35.90405447 29.19505448 26.07371244 H 39.31015320 30.16268112 27.00555601 H 37.41907790 29.70112444 22.19348817 H 37.05116060 31.00371541 24.30248841 H 35.53063774 27.96566956 21.60999321 H 37.90671383 27.62727594 20.96699655 H 36.31893545 32.16752818 26.08662233 H 38.98289552 29.08771226 22.72742719 H 38.03183665 32.32667953 26.57258767 H 38.72747195 30.54785041 24.66148990 H 38.21218910 26.74846517 22.47020121 O 37.66563785 31.10017840 28.99639372 C 37.87079513 29.75389153 28.57290341 C 36.69477313 31.73323660 28.16651096 H 36.60069028 32.76433435 28.52987790 H 35.71589097 31.22744390 28.27756374 H 36.93962335 29.16977190 28.70506171 H 38.64241299 29.33627837 29.23164447 NAME = C15H20O8:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H20O8/c1-18-8-7-9(19-2)12(20-3)11(14(16)22-5)10(8)13(21-4)15(17)23-6/h7,13H,1-6H3/t13-/m1/s1 # SMILES : COC(=O)[C@@H](c1c(OC)cc(c(c1C(=O)OC)OC)OC)OC # Smarts: Unknown # Reference code: FAQZIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.31971841 38.94274279 33.82863548 H 27.37205816 37.35855505 34.67308290 H 27.02600639 38.85243581 35.60763050 C 33.14769991 37.39465514 35.14928149 C 33.81737142 38.23399835 36.04778045 C 31.03138722 38.16464961 36.00110649 C 31.74521531 37.35263427 35.10352764 O 33.80510828 36.57938334 34.26478194 C 35.22567458 36.56144524 34.29062666 C 29.52841955 38.09504385 36.05279060 O 28.99889648 38.63500576 34.92548285 C 31.03645730 36.42955365 34.12538554 O 29.94767897 35.72873724 34.69688401 C 30.35193802 34.76528223 35.66210254 C 30.48645926 37.14947644 32.88117747 O 29.44834354 36.88686264 32.32037330 O 31.36938690 38.08718513 32.46136119 C 30.97529055 38.80027716 31.27441024 H 34.90236662 38.25326461 36.06995114 H 35.52726996 35.84022501 33.52447382 H 35.61180259 36.23301027 35.26919439 H 35.64789807 37.54869008 34.04285551 H 31.78842251 35.71509061 33.73865382 H 29.43638101 34.27541891 36.00884039 H 31.02505639 34.01344707 35.21286820 H 30.04841245 39.35901940 31.45502975 H 30.81780245 38.10814227 30.43775493 H 31.79956214 39.48568502 31.05872931 C 33.08924765 39.04974812 36.91831381 C 31.68022244 39.01661214 36.89874278 O 28.88294817 37.62976288 36.96477163 H 35.49349404 38.96852201 38.17903901 H 30.85586274 35.23094855 36.52486118 O 33.65289095 39.90262782 37.82103086 C 35.07277804 39.94744977 37.89904553 O 30.94808767 39.77526928 37.77991907 C 30.81712919 41.15523387 37.41063709 H 35.52182065 40.28129408 36.94954691 H 35.30329837 40.67550079 38.68289250 H 30.18862052 41.61653839 38.17984216 H 31.79492548 41.65945446 37.38458444 H 30.32587145 41.25022355 36.42901914 NAME = C18H23NO3(3):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-15(20)13-6-4-5-7-14(13)18/h4-7H,8-12H2,1-3H3 # SMILES : O=C(N1CCC2(CC1)CC(=O)c1c2cccc1)OC(C)(C)C # Smarts: Unknown # Reference code: FAXREC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.17885896 29.28792062 31.62075127 C 19.83284152 28.37929949 30.61594522 H 19.16076371 27.55092999 30.84133508 C 20.36518910 28.56686776 29.34473995 H 20.11619231 27.87832762 28.53755602 C 21.22690950 29.64649399 29.09409876 H 21.63621338 29.78181018 28.09254594 C 21.56847517 30.54961851 30.10240462 C 21.03691353 30.36639177 31.38089526 H 23.08139135 30.19507718 33.27808821 O 19.00067994 28.49698679 33.58179696 O 22.97508338 35.70366498 33.24808686 N 22.60065084 33.52081016 33.84600205 H 22.23962966 31.38067553 29.88156452 C 21.26906565 31.21530140 32.62484670 C 20.81543683 32.67632903 32.38139064 H 21.29476341 33.06089800 31.46824994 H 19.72937963 32.69984124 32.20600295 C 21.17849936 33.60442103 33.54382206 H 20.95149353 34.64715024 33.30072305 C 22.77082744 31.21532592 33.00632407 H 23.36962243 31.50999647 32.13088054 C 25.82146274 35.82674068 32.24317940 H 25.93403843 34.97554495 31.55824999 H 26.69385721 36.48191002 32.11541569 H 24.92010662 36.38449282 31.97117507 O 24.70894281 34.30793845 33.84055350 C 20.39993205 30.50769857 33.70159884 H 20.97966990 30.16012221 34.56836822 H 19.60755011 31.15360102 34.10634644 H 20.60668923 33.33513451 34.44916853 C 23.08365892 32.18067364 34.15398240 H 22.59835471 31.83902400 35.08557116 H 24.15862047 32.22431125 34.34206638 C 23.39966860 34.61245362 33.60838266 C 25.75713053 35.33830249 33.69269968 C 27.02347626 34.56096802 34.05565560 H 26.96061381 34.17336556 35.08064787 H 27.90165300 35.21553908 33.98628788 H 27.16838067 33.71418259 33.37226451 C 25.52223081 36.48060844 34.68416284 H 24.61844469 37.04482720 34.43421871 H 26.38133595 37.16491781 34.66516167 H 25.42489792 36.08658807 35.70456319 NAME = C18H10Cl2N8O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H10Cl2N8O2/c19-13-23-15-21-9-3-1-4-10(7-9)22-16-24-14(20)26-18(28-16)30-12-6-2-5-11(8-12)29-17(25-13)27-15/h1-8,21H,(H,22,24,28) # SMILES : ClC1=[N]=[C]2=NC(=N1)Nc1cccc(c1)NC1=[N]=[C](=[N]=C([N]1)Cl)Oc1cc(O2)ccc1 # Smarts: Unknown # Reference code: FAYZIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 32.42031999 49.21699409 39.60285541 N 30.47075320 47.97744903 40.24763993 N 31.97535383 48.76391974 41.91844536 N 36.41262767 48.54148179 34.32593382 N 38.00326352 49.33654500 35.91077975 O 34.22139509 48.82245379 34.70676090 O 30.81982949 48.50054725 38.09590838 C 31.27566145 48.57688442 39.36169673 C 30.90013662 48.12242904 41.49740664 C 32.71878045 49.28897036 40.90932769 C 35.47487179 48.97505642 35.17723313 C 37.64356609 48.76303627 34.77651277 H 34.86095051 49.46842559 38.82570211 C 31.48981250 49.23301252 37.10744550 C 32.56911952 48.65820434 36.44971719 H 32.94264047 47.67642690 36.73131869 Cl 29.92064079 47.38401983 42.72615100 N 37.32571014 50.28015547 37.85975247 H 38.33168366 50.42139297 37.88515467 N 33.82476254 49.94822046 41.34823924 H 33.83793412 49.99499439 42.36323823 N 35.65573959 49.52366075 36.37908723 C 36.94988696 49.69049749 36.69292110 C 36.64358857 50.69253431 39.01919954 C 37.34648797 51.61183732 39.81663680 H 38.29187816 52.02004797 39.45856508 C 36.84069506 51.99076751 41.05252563 H 37.38444514 52.70745692 41.66641010 C 35.64668514 51.45073892 41.51030368 H 35.25254929 51.73190698 42.48714200 C 34.93925492 50.53098974 40.71738073 C 35.41324981 50.16715576 39.44646409 C 33.16877784 49.39194204 35.43486611 C 32.70295639 50.64619260 35.05411695 H 33.19622885 51.17860302 34.24309867 C 31.60627672 51.18777418 35.72362493 H 31.22631972 52.16675613 35.43498404 C 30.99165491 50.48414694 36.75869477 H 30.13421955 50.88863173 37.29323097 NAME = C19H23N3O3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H23N3O3/c1-12(18(2,3)4)15-20-14-8-6-5-7-13(14)16(23)22(15)21-11-19(21)9-10-25-17(19)24/h5-8,12H,9-11H2,1-4H3/t12-,19-,21-/m1/s1 # SMILES : O=C1OCC[C@]21CN2n1c(nc2c(c1=O)cccc2)[C@H](C(C)(C)C)C # Smarts: Unknown # Reference code: FAZZUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.16983513 50.83675357 48.31681107 C 47.75753933 51.23890740 47.05738292 C 48.65120844 51.91794947 46.20699290 C 49.94456033 52.19454670 46.61637116 C 50.38458187 51.78962070 47.89392768 H 47.50410625 50.30365925 48.99417134 H 46.74296548 51.02757838 46.72134790 H 48.31950865 52.23166596 45.21700995 H 50.64662916 52.72760791 45.97639058 O 50.20701967 47.19370129 51.37203505 O 49.25113403 50.09194880 50.89907212 C 49.93757301 50.65144020 50.04537062 H 48.97923187 48.20523726 52.69022163 N 51.65839924 52.11523833 48.29540429 O 51.41920973 47.91896220 49.60656287 C 52.08853747 51.70503659 49.45321558 C 54.50653225 51.93348898 48.89283754 C 53.30222589 54.70832760 49.21942789 H 54.23119802 52.36106204 47.92274948 H 54.62628783 50.85061078 48.75200343 H 55.47918336 52.33890204 49.19758320 H 54.23887851 54.68349975 48.64655178 H 52.47922544 54.47979934 48.53178581 N 51.32194560 50.87561818 50.26725408 N 51.79915050 50.43113447 51.52980804 C 51.66205201 48.97057044 51.80631458 C 52.98981155 49.55968600 51.51614363 C 51.10549833 48.01290128 50.76959747 C 49.92219797 47.64631343 52.72360025 C 51.10335250 48.53723339 53.13862425 C 53.42740539 52.21867092 49.94624460 C 53.33034536 53.73056402 50.40518965 C 54.55676120 54.03254774 51.28648849 C 52.06262783 53.93046660 51.25747434 H 53.69343848 49.76388777 52.32378270 H 53.41546492 49.28920480 50.54706051 H 49.80859699 46.74924883 53.34128143 H 50.78871784 49.39472996 53.74255601 H 51.85325975 47.96320253 53.70055116 H 53.69430430 51.68030394 50.86063164 H 54.58343734 53.37897051 52.17084561 H 55.50176558 53.90606554 50.74128168 H 51.14747587 53.82548597 50.65876624 H 52.01037432 53.21068551 52.08674266 H 53.17019188 55.73508566 49.58945830 H 54.52183881 55.07202162 51.64153674 H 52.05488617 54.94091805 51.68912752 NAME = C15H20N6O4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H20N6O4/c1-24-13(22)12-15(14(23)25-2,18-11(9-16)19-20-12)10-17-21-7-5-3-4-6-8-21/h10H,3-8H2,1-2H3,(H,18,19)/b17-10+/t15-/m0/s1 # SMILES : COC(=O)[C@@]1(/C=N/N2CCCCCC2)N=C(C#N)NN=C1C(=O)OC # Smarts: Unknown # Reference code: FECYIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 49.24755405 52.28901552 48.41098052 C 48.29512137 52.42433617 47.54535726 C 48.09560482 53.66470530 46.67979255 C 47.36484648 51.28115177 47.33999082 O 46.42286574 51.33462525 46.56620092 O 47.67353304 50.20013335 48.08604838 C 46.79345223 49.07434285 47.90357021 C 48.61479924 53.42271416 45.28375289 N 49.74299342 52.78923875 45.19370458 N 50.31737514 52.53981714 44.02486219 C 51.57137627 51.79866572 44.08962660 C 52.81422998 52.61733509 43.71302135 C 53.01723127 52.82387098 42.20965350 C 51.86564852 53.52450272 41.47871849 C 50.52573552 52.77195580 41.51818437 C 49.69556605 52.98031077 42.78164155 H 50.74681652 53.24784851 49.32490114 H 48.01665310 53.81401898 44.45888957 H 51.50719521 50.89198246 43.46303481 H 51.63918966 51.46724614 45.13150160 H 53.69454573 52.09519235 44.11947651 H 53.18674652 51.84064471 41.73712003 H 52.15910867 53.66252746 40.42745473 H 50.68877629 51.69826078 41.33300910 H 49.89270711 53.12030723 40.68857747 H 48.71808172 52.47279480 42.67594299 H 49.47008776 54.05833774 42.88507364 H 47.18382639 48.29386632 48.56213111 H 46.80345096 48.73997034 46.85854161 H 45.76537482 49.33704453 48.18298178 C 49.75521237 54.59732493 48.06668023 N 48.81029469 54.84392522 47.23255152 C 50.58114935 55.66859313 48.56079821 N 51.27659419 56.49761935 48.98798692 C 46.61194701 54.09763282 46.61489820 O 46.02756978 54.45502099 45.61881605 O 46.09098323 54.10211693 47.86162813 C 44.70808833 54.50077552 47.94092213 H 52.75918745 53.58690193 44.23324760 H 53.94281861 53.39767391 42.05025224 H 51.72245201 54.53852744 41.88908466 H 44.45458174 54.46436355 49.00375239 H 44.08217585 53.80526289 47.36810437 H 44.57797007 55.51542131 47.54559663 NAME = C21H21N3O2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H21N3O2/c25-19-15-21(20(26)24(19)17-10-5-2-6-11-17)14-18(16-8-3-1-4-9-16)22-12-7-13-23(21)22/h1-6,8-11,18H,7,12-15H2/t18-,21+/m1/s1 # SMILES : O=C1C[C@]2(C(=O)N1c1ccccc1)C[C@@H](N1N2CCC1)c1ccccc1 # Smarts: Unknown # Reference code: FEDYAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.65892392 48.17568356 34.31215645 C 33.87355676 48.73103587 32.61489700 H 33.07730000 49.29228737 32.12606535 C 35.12862950 48.62687462 32.01535711 H 35.31775819 49.10498035 31.05411280 H 38.11111780 42.47705011 34.41474165 N 36.54801371 45.22249446 35.10661502 C 37.03927540 46.53053305 34.56232410 H 37.85098653 46.38727905 33.82423633 C 36.64714002 44.09774611 34.17766751 H 36.37481634 44.43113253 33.16936750 H 35.92995640 43.32682523 34.48695593 C 38.10668394 43.56613654 34.29083430 H 38.70197741 43.79803234 33.40001434 H 39.40472527 45.05994241 35.24764010 C 35.92338532 47.28208875 33.87752745 C 34.65666771 47.38604657 34.46886403 H 34.47130610 46.88007647 35.41610084 C 36.14411660 47.90300231 32.64394213 H 37.12441666 47.81801545 32.17086286 O 39.97166372 46.26501005 37.47165688 O 36.38435437 45.64404859 40.29069660 N 37.44598573 44.84419119 36.18099847 N 38.39562590 45.84439529 39.12976635 C 37.57414843 46.12242623 36.91504347 C 37.62133619 47.22092131 35.82014159 H 38.65504316 47.54154114 35.64680045 H 37.03859999 48.10190795 36.11084090 C 38.67146232 44.28704449 35.52831786 H 39.16428040 43.60639774 36.23243876 C 38.81931535 46.09962725 37.81879044 C 36.98346442 45.85546031 39.25939565 C 36.40810582 46.21772862 37.90734038 H 35.99778976 47.23602842 37.97766652 H 35.59033376 45.53936757 37.64367623 C 39.29173910 45.62574008 40.21856354 C 40.30231730 44.66833870 40.09687263 H 40.40177789 44.09951074 39.17438218 C 41.17850949 44.45544574 41.15904231 H 41.96847770 43.71123980 41.06264323 C 41.04304483 45.18662056 42.34049188 H 41.72777238 45.01473461 43.17051853 C 40.02785256 46.13728472 42.45615361 H 39.91593183 46.71002240 43.37626602 C 39.15119812 46.36388513 41.39642302 H 38.35708173 47.10231280 41.48328623 NAME = C10H10S6:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H10S6/c1-3-5-7-9(13-15-11-7)6(4-2)10-8(5)12-16-14-10/h3-4H2,1-2H3 # SMILES : CCc1c2sssc2c(c2c1sss2)CC # Smarts: Unknown # Reference code: VAZJEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 27.05453222 32.37628046 29.79066043 S 27.82923091 32.37103660 27.86804440 C 28.82316210 30.24099875 29.26763982 C 29.10526590 31.18273514 28.26049513 C 29.72451490 29.20980589 29.57795697 C 29.41656896 28.18045322 30.63695896 C 28.65904842 26.96274001 30.08489920 H 29.66246360 32.49367284 25.98601446 H 27.69700216 27.25775482 29.64447250 H 28.45636545 26.23845457 30.88460355 H 29.24484917 26.45794996 29.30585012 H 28.82686297 28.65936403 31.43288860 H 31.18968690 31.68063598 25.65941464 S 32.80926078 30.01827425 27.06744982 S 32.96201738 27.96371955 27.30164275 S 32.18731900 27.96896341 29.22425890 C 31.19338779 30.09900122 27.82466340 C 30.91128399 29.15726483 28.83180810 C 30.29203499 31.13019408 27.51434626 C 30.59998092 32.15954677 26.45534428 C 31.35750145 33.37726000 27.00740404 H 30.35408627 27.84632716 31.10628880 H 32.31954771 33.08224519 27.44783075 H 31.56018442 34.10154543 26.20769969 H 30.77170069 33.88205004 27.78645313 NAME = C21H23ClN2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1 # SMILES : [C]#[N][C@@H]1[C@H]2c3c[nH]c4c3c(C([C@H]2C[C@H]([C@]1(C)C=C)Cl)(C)C)ccc4 # Smarts: Unknown # Reference code: FEHBAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.96948058 39.95105120 39.89442829 C 46.73081771 40.28915333 45.77887571 C 45.98087517 38.98614464 45.41118196 C 45.47437023 38.93934287 43.97649593 C 44.46954527 40.07186721 43.70015450 C 43.84449935 39.98980909 42.25850915 C 43.25668839 38.59062179 42.00973740 Cl 47.01335001 37.52595660 45.74015820 H 44.27272778 39.20885917 39.50552832 H 45.96140293 40.13685603 37.98544720 H 45.13585286 38.86620492 46.10277647 H 44.98908128 37.96800348 43.82889918 H 46.31613521 38.97818980 43.27041685 H 43.62443303 39.93694361 44.39589648 H 44.03068799 37.82133312 41.90251202 H 42.65599247 38.58384145 41.09069947 H 42.58950982 38.29862346 42.83339473 C 46.99649531 40.30826220 47.27270828 H 46.14954149 40.00387089 47.89253672 N 47.50086708 42.79883086 41.49026086 C 47.02201648 42.81941820 42.79433555 C 46.00104325 41.90252718 42.91686332 C 45.93823677 40.49002971 39.01626826 C 46.85455193 41.46203517 39.41287288 C 46.79051532 41.87652673 40.74775631 C 45.83817682 41.31888576 41.62808401 C 45.09512093 41.46260531 44.02925063 C 45.73715697 41.47520181 45.44614455 C 42.68625023 41.01344242 42.15610286 N 44.66761769 41.51925737 46.39960399 H 47.47995102 43.47680370 43.52539652 H 47.57936768 41.87186310 38.70999411 H 44.26539705 42.18420181 44.10218674 H 46.30670669 42.40746313 45.57806783 H 41.92963293 40.82196621 42.93122373 H 42.20171704 40.93418671 41.17437361 H 43.03547061 42.04786261 42.26301978 C 43.74903373 41.54626828 47.13574965 C 48.02832284 40.45189501 44.97646242 H 48.74700700 39.68433333 45.28459568 H 47.86641681 40.35810821 43.89959412 H 48.26494410 43.36583476 41.14977664 H 48.47722814 41.43742461 45.15360684 C 48.12818358 40.66755242 47.87966881 H 49.02152814 40.97621563 47.33741320 H 48.20005423 40.65311530 48.96650642 NAME = C20H20N4O5:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C20H20N4O5/c1-2-3-14-29-20(28)24-19(27)22(16-12-8-5-9-13-16)18(26)23(24)17(25)21-15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3,(H,21,25) # SMILES : CCCCOC(=O)n1n(C(=O)Nc2ccccc2)c(=O)n(c1=O)c1ccccc1 # Smarts: Unknown # Reference code: FEHCUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.19164253 24.24978030 34.38438107 C 32.88583398 19.02726325 33.44613942 C 32.18238449 19.94731524 34.22392346 C 32.43844138 21.31559396 34.13464312 H 32.67479875 17.96160556 33.52633222 H 31.41680620 19.60037035 34.91792552 H 31.88665083 22.02709720 34.74127138 N 33.18750903 26.63489727 33.64334705 C 33.50429209 27.66112889 32.72074880 C 33.18530235 26.87411425 35.06884134 O 32.28355375 27.81583165 35.32654531 O 33.24011765 28.83622174 32.80290843 H 30.21522029 28.94789933 36.45409267 C 32.22521470 28.25062258 36.71729992 C 31.18002912 29.34391711 36.80707134 C 31.03398453 29.88106406 38.23469941 C 29.97758822 30.98093754 38.34799101 H 33.22345212 28.60427853 37.01317866 H 31.97393178 27.37943107 37.33864924 H 31.45464881 30.16024123 36.12148055 H 30.77661951 29.05231428 38.91415521 H 32.00595197 30.26719710 38.58251270 H 30.22478115 31.83886494 37.70672058 H 28.98699742 30.61514812 38.04250982 H 29.89278339 31.34930236 39.37879544 N 33.80078258 25.44790125 33.22493227 C 34.42677099 25.66336539 31.99459507 N 33.76606518 23.12815220 33.09034973 C 33.42188151 21.77214318 33.24481760 C 34.13279350 20.84918979 32.46051897 C 33.86459872 19.48809302 32.56280572 O 34.99281016 24.82016288 31.31338136 H 34.48857686 23.35191776 32.39624286 H 34.89732630 21.20767594 31.76940601 H 34.42501735 18.78475486 31.94725362 N 34.24059507 27.01364725 31.70536518 O 33.89847783 26.28298241 35.84068753 C 34.74678707 27.66788002 30.54019024 C 35.46660403 28.85733881 30.67489074 C 35.95131103 29.49296782 29.53317439 C 35.73085289 28.94016384 28.27069061 C 35.01497659 27.74824949 28.14852497 C 34.51302515 27.10981141 29.28111357 H 35.63415823 29.28325222 31.66162768 H 36.50859709 30.42358033 29.63443506 H 36.11626964 29.43868304 27.38182321 H 34.83862625 27.31261602 27.16568026 H 33.95161354 26.18214232 29.19223645 NAME = C14H24O5:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C14H24O5/c1-3-10-9-18-14(8-12(10)15)6-4-5-11(19-14)7-13(16)17-2/h10-12,15H,3-9H2,1-2H3/t10-,11+,12+,14-/m1/s1 # SMILES : CC[C@@H]1CO[C@]2(C[C@@H]1O)CCC[C@H](O2)CC(=O)OC # Smarts: Unknown # Reference code: FEJWAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.35639888 40.80371456 48.82867249 H 44.94994503 39.93959451 49.55769376 O 44.91906376 42.03829619 49.55551140 H 43.67035337 44.09873679 49.44949382 C 43.44484311 44.33591708 51.59241066 C 42.77314532 45.70367658 51.60646904 C 45.29664251 45.11539164 52.97085803 C 43.24615626 43.54895954 50.29861153 C 43.88581885 42.18028419 50.42159972 O 44.87495133 44.48447458 51.73715721 O 44.87113063 44.36329839 54.09627632 O 43.54234051 41.32573536 51.21408435 H 43.06471929 43.73155452 52.43376165 H 41.68350523 45.57937393 51.51858573 H 43.11053996 46.27930549 50.72866624 H 42.66906332 45.92883831 53.75614677 H 44.99180245 42.42248581 53.31995627 H 45.01080132 42.60783874 55.08497696 H 42.16972991 43.40554082 50.13105152 C 43.13062294 46.44400676 52.90070051 C 44.64907658 46.49670957 53.09726785 H 42.72074475 47.46373604 52.88511443 H 45.10634594 47.14613877 52.33533279 H 44.90262471 46.91237920 54.08171122 H 46.16501543 40.73126476 50.61291280 C 46.82508439 45.17251736 52.88707118 C 47.46894566 43.78103064 52.91912417 C 46.92885455 42.98462199 54.13038236 C 45.40192501 43.02444243 54.14809259 C 47.42272503 41.53238397 54.17526635 C 48.94021606 41.38049448 54.29259030 H 49.45701261 41.76147358 53.40170037 H 49.22023501 40.32444931 54.40381146 H 49.33377627 41.92061871 55.16640747 O 47.29572897 43.08555198 51.67832912 H 46.41249597 43.33477876 51.34533614 H 47.12423572 45.69965977 51.97052848 H 47.18167285 45.76180765 53.74448856 H 48.55688535 43.90222655 53.03539295 H 47.28902159 43.50907113 55.03452969 H 47.07136323 41.01539017 53.26972092 H 46.93891868 41.02782869 55.02740702 NAME = C17H21NO2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H21NO2/c19-17(20)11-12-18-15-9-4-2-1-3-7-13(15)14-8-5-6-10-16(14)18/h5-6,8,10H,1-4,7,9,11-12H2,(H,19,20) # SMILES : OC(=O)CCn1c2CCCCCCc2c2c1cccc2 # Smarts: Unknown # Reference code: FEKRUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.61202854 40.78830342 26.85452287 C 26.18336531 41.82090009 27.28005291 C 25.94787688 42.34331439 25.90445134 C 26.70946366 41.54933210 24.81670180 C 26.62127964 40.02034293 24.93665184 C 25.19896718 39.41166151 24.96044843 C 24.65810253 38.96465518 26.33089129 C 24.30369803 40.07821209 27.33900147 H 26.20233943 43.41081780 25.81966744 H 24.86764262 42.27920365 25.70820548 H 27.77342154 41.83506371 24.83738283 H 26.32779495 41.86647787 23.83278168 H 27.16822850 39.69423285 25.83460449 H 27.17508631 39.60099592 24.08355757 H 25.19413778 38.52323749 24.31159829 H 24.48282638 40.11092883 24.49497319 H 25.38847163 38.28450522 26.79875947 H 28.29637254 43.42344046 26.72717653 N 27.28006894 42.18462088 28.06039652 C 25.47988399 40.81224514 27.90842804 C 25.93059857 39.64707517 30.20486179 C 26.15176799 40.54532470 29.14746661 C 26.79094992 39.66114993 31.29748276 C 27.87501439 40.55796234 31.35751350 C 28.12498028 41.45695668 30.32322886 C 27.26490075 41.43269662 29.22127218 C 28.17482019 43.29552356 27.80924344 C 27.67334425 44.59809667 28.44297409 C 28.59970505 45.76138029 28.18826002 O 28.12286210 46.90986936 28.74629853 H 25.09426466 38.94773086 30.17174407 H 26.62619366 38.96926564 32.12331601 H 28.53151272 40.54899881 32.22721278 H 28.96809990 42.14594221 30.37983631 H 23.73147631 39.62893233 28.16454408 H 29.16952548 43.04288644 28.19832763 H 27.55063065 44.48018255 29.53018725 H 26.67402435 44.85764148 28.06205070 H 28.77895826 47.60294850 28.53611283 O 29.64285136 45.71656958 27.56929051 NAME = C18H20O2(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H20O2/c1-13-14(2)16(4)15(13,3)18(16,12(19)20-5)17(13,14)11-9-7-6-8-10-11/h6-10H,1-5H3/t13-,14+,15-,16+,17+,18- # SMILES : COC(=O)[C@]12[C@@]3(c4ccccc4)[C@]4([C@@]2([C@@]1([C@@]34C)C)C)C # Smarts: Unknown # Reference code: FEMFUY01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.86367287 19.67664113 15.87964107 O 21.83353849 21.91291052 15.42318822 C 23.55443336 21.09891353 16.76413353 C 24.38828190 22.37323566 17.08405513 C 25.65313054 21.51487066 17.18026052 C 24.82920147 20.21871775 16.88209442 C 23.98967546 20.45417701 18.10901036 C 24.79961378 21.75356504 18.42595559 C 22.35543830 20.79091093 16.00003941 C 20.64288387 21.69788265 14.64487392 C 25.16123517 18.97671940 16.12905891 C 23.21555978 19.52265638 18.97662167 C 25.14103036 22.41227366 19.71858636 H 20.83865924 21.00706193 13.81476765 H 19.83922115 21.28344180 15.26692786 H 24.28212504 18.32375655 16.05306959 H 25.49591560 19.20780258 15.10743067 H 25.96462771 18.41737694 16.63077472 H 22.69930975 18.76767340 18.36959634 H 23.87899702 19.00292008 19.68357319 H 22.45433029 20.06107615 19.55955034 H 24.23744705 22.69438349 20.27948063 H 25.74353515 21.75322133 20.36136170 H 25.71735056 23.33153329 19.54469182 C 24.20607126 23.78725966 16.71289720 C 23.35597900 24.61508772 17.46289299 C 23.16049226 25.94819530 17.10588535 C 23.81490753 26.47819808 15.99137834 C 24.66269563 25.66542568 15.23640748 C 24.85488182 24.33105337 15.59416876 H 22.84460833 24.19999204 18.33185600 H 22.49692875 26.57762361 17.69946976 H 23.66485393 27.52135866 15.71302931 H 25.17549500 26.07271933 14.36463106 H 25.51199123 23.69517003 15.00074766 C 27.08122198 21.85152715 16.91418684 H 27.31073059 22.87044823 17.25523816 H 27.76068653 21.16123094 17.43618558 H 27.31535796 21.80393510 15.84021848 NAME = C18H24O2(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H24O2/c1-2-13-4-10(1)9-16-17(13)19-20-18(16)14-5-11-3-12(7-14)8-15(18)6-11/h9-15,17H,1-8H2/t10-,11-,12+,13+,14-,15+,17+,18-/m1/s1 # SMILES : C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)[C@@]13OO[C@@H]2C1=C[C@@H]1CC[C@H]2C1 # Smarts: Unknown # Reference code: FEPTID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.01876963 47.30979704 39.28931342 C 36.79019495 46.60359881 37.94029339 C 38.07415316 45.87820098 37.49632759 C 37.79315262 49.61287546 38.37659160 C 37.82584433 50.73691289 39.39036577 C 38.16877039 52.08041647 38.74917114 C 37.63471959 51.30669203 36.57291116 C 37.64798850 49.87495438 37.07082689 C 37.09769261 52.25967037 37.65037184 H 36.10581371 47.83575400 39.60544787 H 36.46536457 47.32466695 37.17585393 H 35.96809860 45.87927578 38.05468912 H 37.89564686 45.37470426 36.53340597 H 36.85475790 50.81635705 39.91974165 H 38.14544538 52.87307283 39.50820469 H 37.10187420 51.38817031 35.61626162 H 37.67555457 49.09017749 36.31586855 H 37.08807909 53.29517098 37.28098989 H 36.08265417 52.01004926 37.98856162 C 37.42667883 46.26401751 40.34717600 H 37.56865361 46.74753156 41.32352475 H 36.61072871 45.53271941 40.46402741 C 38.47051648 44.83992910 38.56134102 H 39.37766792 44.30127380 38.24300512 C 38.15140806 48.35697243 39.14791037 C 39.44541108 47.63282664 38.67380617 C 39.84378925 46.59132871 39.73866969 C 38.71799959 45.55203476 39.90320943 C 39.21320758 46.90081944 37.33889056 C 39.50280155 52.05901045 37.95328969 C 39.11156314 51.77145554 36.47377339 H 40.23769511 48.38806963 38.56360766 H 40.77571214 46.09421038 39.42543120 H 38.99322145 47.60815315 36.52817865 H 40.14382669 46.38664677 37.04963012 H 40.01913355 53.02282364 38.04343909 H 40.18132139 51.29672592 38.35533023 H 39.17654031 52.68262657 35.86043463 H 39.75870782 51.01572810 36.01020130 O 38.36575731 48.88246434 40.50237760 O 38.80582133 50.28322626 40.32192776 H 40.04647154 47.09081241 40.69503715 H 39.00966377 44.81463225 40.66693509 NAME = C18H18O4S(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H18O4S/c1-18(2)7-9-6-10(12-4-3-5-23-12)14-15(13(9)11(19)8-18)17(21)22-16(14)20/h3-5,10,14-15H,6-8H2,1-2H3/t10-,14+,15-/m1/s1 # SMILES : O=C1OC(=O)[C@@H]2[C@H]1C1=C(C[C@@H]2c2cccs2)CC(CC1=O)(C)C # Smarts: Unknown # Reference code: FEPTUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.00691034 25.74788746 22.91573857 H 19.94474433 25.92466908 23.12935067 H 21.08741833 25.42587399 21.86265084 C 23.80460346 25.37415209 23.46146633 C 25.29372980 25.24838011 23.65607827 H 25.55486803 25.78411832 24.58673713 H 25.81911656 25.78410392 22.85144672 C 25.80628264 23.80423609 23.72463894 C 24.92284435 23.01361867 24.74752705 H 25.17294596 23.36899977 25.75542129 C 23.42879401 23.10500620 24.44310459 H 22.84401675 22.95025577 25.36860734 C 22.95199209 24.38669063 23.82457565 C 25.92945393 23.15322797 22.36857153 C 25.20555711 21.52481814 24.66501711 C 23.16149838 21.82741964 23.64161870 O 20.72155159 23.90633993 24.44104116 O 24.17496081 20.89978137 23.97049714 O 22.27962729 21.53968261 22.89185064 S 24.83107064 23.43634886 21.05256594 C 21.85077583 27.02439538 23.12792082 C 23.32952696 26.67045432 22.86830197 H 23.51002400 26.61030576 21.77804173 H 23.97831646 27.49009136 23.22084932 C 21.67557152 27.53477103 24.57037418 H 22.24142428 28.46433581 24.72441697 H 22.02042531 26.80333107 25.31406404 H 20.61849305 27.74555132 24.78225605 C 21.40232453 28.11496176 22.14579589 H 21.48980971 27.77549000 21.10396668 H 22.01341068 29.02261216 22.25783892 H 20.35458688 28.39545366 22.32202196 C 26.75917501 21.80173478 20.64611480 H 27.42809656 21.08910265 20.16924804 C 25.67933844 22.36569849 20.01403593 H 25.32599931 22.20697714 19.00070006 H 26.82247898 23.81059050 24.14403343 C 26.90144904 22.25392643 21.98351702 H 27.69054121 21.92311517 22.65660077 O 26.15444467 20.91466282 25.07469103 NAME = C18H20N2O4Si:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H20N2O4Si/c1-17(19(21)22)13-25(14-18(17,2)20(23)24,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/t17-,18-/m0/s1 # SMILES : C[C@@]1(C[Si](C[C@]1(C)N(=O)=O)(c1ccccc1)c1ccccc1)N(=O)=O # Smarts: Unknown # Reference code: FESVII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.31364806 33.32996831 30.66424182 C 27.16038709 31.74932340 29.66998950 C 25.84201253 32.20725971 29.63126159 C 25.34435754 32.97545577 30.68476017 H 27.55299822 31.14394380 28.85269083 Si 28.66382629 33.29625475 33.22867820 C 27.49631350 32.84091776 31.82659094 C 27.97569084 32.06096534 30.75804384 C 26.16517083 33.28819810 31.76942905 C 29.82667886 31.85567205 33.55667285 C 31.22542860 31.97625205 33.58183436 C 32.03933351 30.87639558 33.86186571 C 31.46566883 29.63231356 34.12498200 C 30.07624781 29.48992345 34.10140242 C 29.26852624 30.58996718 33.81632827 C 27.75049824 33.87903038 34.79282894 C 28.50529375 35.14303336 35.23129414 C 29.58140312 34.94384820 32.97082728 C 29.72772226 34.80108836 36.07913663 H 28.99941909 31.68286113 30.78014474 H 25.74867885 33.88486904 32.58284645 H 31.69831464 32.93832526 33.37770498 H 33.12321437 30.99246301 33.87398808 H 32.09941828 28.77341531 34.34596648 H 29.62268167 28.51919001 34.30265081 H 28.18461250 30.45860828 33.78826862 H 26.70861248 34.13489218 34.56359679 H 27.73746676 33.13620265 35.59991027 H 30.63911168 34.84751534 33.24318454 H 29.55486940 35.30357475 31.93576045 H 30.42950661 34.18941073 35.49926694 H 29.42050691 34.21633768 36.95305297 H 30.25257930 35.69120272 36.43814156 O 26.38472855 36.16035061 35.70909553 O 27.95455205 36.42270030 37.19433735 O 31.07568910 36.97300926 34.02414788 O 29.40926415 38.01324244 34.96701236 N 27.52906731 35.99875990 36.12841468 N 29.89382219 37.08067267 34.33403243 C 28.89125276 35.93997626 33.90883673 C 27.74177908 36.65653662 33.19651905 H 27.26220913 37.40773397 33.82712714 H 26.98156307 35.93631712 32.87423494 H 28.13869253 37.14411318 32.29667930 NAME = C15H21NO2S2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H21NO2S2/c1-12(2)14(7-20-14)13(3,4)15(12)9-8(6-19-15)10(17)16(5)11(9)18/h8-9H,6-7H2,1-5H3/t8-,9+,14-,15+/m1/s1 # SMILES : CN1C(=O)[C@@H]2[C@H](C1=O)CS[C@@]12C(C)(C)[C@]2(C1(C)C)SC2 # Smarts: Unknown # Reference code: FESYAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.96310791 58.85697160 55.44428617 C 32.95958601 59.18491393 54.30657691 C 32.18387929 58.21314020 53.49914518 H 31.13784741 58.43581743 53.27990252 H 32.39933315 57.14874204 53.61613729 C 35.38033493 58.51050396 55.00172721 H 36.01212770 58.24681981 55.86146260 H 35.84778367 59.33440553 54.45090990 H 35.35107858 57.63903979 54.33381115 C 33.45784608 57.72286959 56.35290283 H 33.53372758 56.76439535 55.82103440 H 32.41456456 57.83670839 56.66754580 H 34.08094526 57.63604007 57.25461983 H 31.02754595 59.22419940 56.26528319 S 34.97354381 61.56675458 55.63220082 O 31.89735355 62.35073233 57.67532626 N 33.72510247 62.28677037 59.07485175 C 33.66211866 60.32718276 56.01448502 C 33.54956119 60.48948598 57.53749726 H 32.94877412 59.68176792 57.98493859 C 34.96671904 60.52524125 58.14726927 H 35.29645190 59.56337931 58.55646501 C 35.96526509 61.01416051 57.05550829 H 36.64075331 60.20339355 56.76263153 H 36.57763711 61.85524084 57.40058114 C 32.92534292 61.80913209 58.03262010 C 34.88992759 61.55108404 59.26678254 C 32.41617674 60.44206296 55.03689344 C 32.30685032 61.72959310 54.22737344 H 31.52072773 61.62659924 53.46687983 H 33.23891139 61.96673583 53.69916216 H 32.04541085 62.56953172 54.88335759 C 31.04718612 60.14937234 55.67739912 H 30.74376168 60.97723862 56.32577930 H 30.29807534 60.04295384 54.88061017 O 35.70360383 61.75932058 60.14763650 C 33.38311500 63.45224770 59.86790492 H 33.29543904 63.17710587 60.92587115 H 32.42895405 63.83712259 59.49495444 H 34.16222245 64.21792355 59.77013931 NAME = C21H16N4OS:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H16N4OS/c26-20(15-9-3-1-4-10-15)19(21(27)22-16-11-5-2-6-12-16)25-18-14-8-7-13-17(18)23-24-25/h1-14,26H,(H,22,27)/b20-19+ # SMILES : S=C(/C(=C(/c1ccccc1)\O)/n1nnc2c1cccc2)Nc1ccccc1 # Smarts: Unknown # Reference code: FETNOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.47298767 50.12313777 44.72395720 C 37.39020442 49.75384373 45.64779771 H 37.96071884 50.17840756 44.82195875 S 33.21971917 46.84206066 51.11428687 N 35.20241203 47.97199763 52.55494051 H 36.15689255 48.33872635 52.49697932 N 36.30957377 49.37028567 50.52581392 N 37.48391874 49.08122680 51.20051387 O 34.10929592 47.35410456 48.44623099 H 33.57219022 47.05423308 49.28839479 C 34.62937525 47.75787771 51.34137138 C 35.34314012 48.36585939 50.22236548 C 35.10900753 48.10470304 48.87454888 C 35.92588907 48.67594800 47.77982352 C 35.26670702 49.17780350 46.64641548 H 34.17901106 49.14135588 46.60535649 C 38.05296304 49.23028875 46.75984968 C 37.32877251 48.69605425 47.82248139 H 37.85494445 48.27852099 48.67937897 C 36.26499527 50.71189085 50.25418801 C 34.83044141 47.62634251 53.86711614 C 33.52027833 47.34825029 54.28412206 H 32.70525122 47.35780162 53.56805850 C 33.27561208 47.05895771 55.62622368 H 32.25393714 46.84473234 55.93947824 C 34.30949984 47.04301015 56.56258880 H 34.10347898 46.81113795 57.60684390 C 35.61164615 47.33238923 56.14760278 H 36.43172440 47.33070516 56.86507181 C 35.87110939 47.62359599 54.81355466 H 36.88855421 47.84984017 54.48946162 C 37.47646463 51.21109784 50.77836115 C 36.87781018 53.39124183 50.03638690 H 37.08579536 54.45530456 49.93029178 C 35.66402637 52.87785218 49.51770087 H 34.97123815 53.56142692 49.02761643 C 35.33185991 51.53448467 49.61209002 H 34.40185837 51.14065385 49.20678540 N 38.17035674 50.16982556 51.35543796 H 39.14178579 49.23382152 46.80022976 C 37.79786446 52.57323531 50.67204797 H 38.73297615 52.95715515 51.07649976 NAME = C4HBr2NO2:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/C4HBr2NO2/c5-1-2(6)4(9)7-3(1)8/h(H,7,8,9) # SMILES : O=C1NC(=O)C(=C1Br)Br # Smarts: Unknown # Reference code: IRUDIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.35084895 15.99242620 19.08774748 Br 21.42266869 16.71119994 20.99954734 O 17.52142186 16.20322918 17.46454087 O 19.88330031 19.36948765 19.82436714 N 18.50233370 18.05252455 18.48754416 H 17.95416894 18.78656899 18.05122150 C 19.51858000 18.29045527 19.41530101 C 20.04295490 16.92028326 19.77936144 C 18.32656881 16.69242070 18.22421677 NAME = C18H20O6(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H20O6/c1-9-14-12(7-11(21-3)8-13(14)22-4)15(10(2)17(19)23-5)16(9)18(20)24-6/h7-8,15H,2H2,1,3-6H3/t15-/m0/s1 # SMILES : COc1cc(OC)c2c(c1)[C@H](C(=C)C(=O)OC)C(=C2C)C(=O)OC # Smarts: Unknown # Reference code: FEVLID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.71813106 37.80865206 33.20920576 C 16.77983748 37.19987260 34.48441322 C 14.71908521 35.59466193 34.51023393 H 14.22552143 34.90700693 35.20097176 H 14.01925919 36.38166578 34.19674240 H 14.99112127 35.05252852 33.59308102 C 15.63268744 38.01588299 31.08912032 H 16.53750791 37.82227529 30.49181555 H 14.76919053 37.55495099 30.59953712 O 15.71611588 37.40794859 32.37442443 O 14.96244573 34.24440808 37.24061903 C 17.66593913 38.77313137 32.87019235 H 17.65997118 39.27034456 31.90382212 H 15.47191320 39.10263106 31.16652309 C 17.80125077 37.58920319 35.36780628 C 17.67030928 36.78784876 36.64825704 H 17.51688655 37.47364842 37.49677023 C 16.43192959 35.95680834 36.38816275 C 18.92568708 35.97541678 36.94313301 C 19.14516979 34.75121999 36.44394314 H 20.06739898 34.21462479 36.65314264 H 18.40146036 34.26517929 35.81261103 C 19.93797158 36.66534317 37.79268652 C 21.98491659 36.49305122 38.95204605 H 21.55407389 36.87341426 39.88658769 H 22.72227469 35.71219858 39.15794074 H 22.44895142 37.32717458 38.41033982 C 15.85427441 35.06769677 37.39508955 C 15.97908443 34.42117564 39.66949101 H 16.13427506 33.36271136 39.42284593 H 16.56242811 34.69795673 40.55269059 H 14.90887233 34.58593215 39.84965418 O 19.85616943 37.83266541 38.13985223 O 20.97405801 35.86133785 38.14575365 O 16.45753314 35.26725753 38.61334340 C 18.66841563 39.14342785 33.78404379 C 18.75140665 38.55167176 35.05110667 H 19.50953434 38.83487646 35.77617907 C 20.56327801 40.53497583 34.20660788 H 21.24026802 39.70494717 34.46228583 H 21.11811025 41.30019539 33.65506150 H 20.15834156 40.97184459 35.13244259 O 19.52207604 40.10778670 33.33101591 NAME = C24H20N2O2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C24H20N2O2/c27-23(19-11-3-1-4-12-19)25-17-9-10-18-26(22-16-8-7-15-21(22)25)24(28)20-13-5-2-6-14-20/h1-16H,17-18H2/b10-9- # SMILES : O=C(N1CC=CCN(c2c1cccc2)C(=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: FEXXUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.73750625 33.92607801 27.34488574 C 22.46499587 33.35479947 27.11964884 H 24.00426726 34.83911210 24.87240379 C 21.45173153 34.39045505 24.31148981 H 21.12489670 33.37914046 24.54704008 C 25.82012801 34.92936566 23.73339813 H 25.36807301 34.45256400 22.86380013 C 24.86981258 33.10740712 27.21038157 H 25.84947727 33.52877055 27.42621067 C 24.75594822 31.78064720 26.81371875 H 25.65448054 31.17342308 26.70975302 C 22.36322593 32.00986272 26.75213392 H 21.36800719 31.59210308 26.59754467 H 21.92003009 33.91221370 22.26358541 C 23.49716227 31.22373426 26.57736322 H 23.39972655 30.18174638 26.27542979 C 21.62111411 33.96994330 29.84754945 H 21.43472758 33.30472576 30.69350966 C 20.65358724 33.83716414 28.70242745 H 19.81839759 34.54832724 28.79206393 H 20.22609305 32.82241790 28.70697885 H 23.33441468 34.72701718 30.77119452 O 19.94447939 35.92885396 27.08206041 O 24.98646513 37.27207324 27.72272217 N 23.87448575 35.27950457 27.73944961 C 20.80959232 35.16586221 26.64949969 C 25.04385703 35.15385467 24.86820627 C 26.93692741 36.19950202 25.94776252 H 27.34883950 36.72604039 26.80772521 C 21.39861862 35.39171725 25.29021681 C 27.71959878 35.94721784 24.82357716 H 28.76448678 36.25717358 24.81055584 C 25.59670778 35.78875499 25.98686991 C 27.16200278 35.31278097 23.71061338 H 27.77018675 35.12620548 22.82535620 C 21.80129517 36.69459725 24.96553313 H 21.74146629 37.47211811 25.72593594 C 22.31692894 35.98722571 22.71277538 H 22.67842612 36.21824114 21.71098243 C 21.89879130 34.69254940 23.02425561 C 24.81010336 36.16711214 27.20935233 C 22.27323666 36.98609568 23.68836661 H 22.60753586 37.99586890 23.45285558 C 23.04801570 35.80916805 28.85884847 H 23.66067908 36.59895453 29.30778475 H 22.15093437 36.30437942 28.46081968 C 22.68437632 34.78218759 29.89611051 NAME = C18H19N3S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H19N3S/c1-2-3-13-20-16-11-7-8-12-17(16)21(18(20)22)19-14-15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3/b19-14+ # SMILES : CCCCn1c(=S)n(c2c1cccc2)/N=C/c1ccccc1 # Smarts: Unknown # Reference code: FEYSOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.52866112 34.07337352 40.24469273 S 31.64742637 34.10107391 38.58274986 N 30.57103468 33.37037773 40.95969312 C 30.07154136 33.00297829 43.42119083 H 29.21354074 32.34433445 43.29871962 C 30.53108064 33.36378046 44.69082481 H 30.01622189 32.97906293 45.57028135 C 31.63971014 34.20674089 44.85503486 H 31.96991714 34.46614259 45.86002539 C 31.87077505 34.35754621 42.49562250 C 30.76121100 33.51743117 42.32445349 C 29.54746502 32.54491609 40.33785329 H 29.38875136 32.96342807 39.33562194 H 28.61912630 32.66880854 40.91574705 C 29.95277349 31.06931675 40.25641484 H 30.87491600 30.99893970 39.65864434 H 30.20225139 30.71012630 41.26659549 C 28.86503961 30.17550364 39.64771996 H 27.94023649 30.26818152 40.24208967 C 28.56173128 30.46004447 38.17385841 H 27.83386299 29.74064915 37.77579790 H 29.47218558 30.38916075 37.56216676 H 28.14334018 31.46407499 38.02085220 N 32.32922232 34.69719740 41.21998401 C 32.33098375 34.72147527 43.75484157 H 33.19126432 35.37735383 43.86250019 N 33.43855962 35.48685990 41.14580808 C 33.87650824 35.93146759 40.01351783 H 33.38196998 35.70007476 39.06562638 C 35.07212271 36.76933115 39.98016745 C 35.80569629 37.09898649 41.13534368 H 35.47429775 36.71138312 42.09763762 C 36.93457009 37.90398361 41.04279718 H 37.49670732 38.15381610 41.94285831 C 37.35504127 38.39397867 39.80035818 H 38.24214478 39.02370861 39.73346160 C 36.63653153 38.07160613 38.64830404 H 36.95942493 38.44899146 37.67819887 C 35.50375153 37.26469206 38.73764633 H 34.93979938 37.00973985 37.83922507 NAME = C8H12O4:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H12O4/c1-7(11-9)3-5-8(2,12-10)6-4-7/h3-6,9-10H,1-2H3/t7-,8- # SMILES : OO[C@]1(C)C=C[C@@](C=C1)(C)OO # Smarts: Unknown # Reference code: VECTED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.38347649 25.26953606 22.68613721 H 13.21311919 24.58200134 22.50207823 H 10.71281631 23.53793035 21.40175400 O 10.80176008 23.53117152 23.30409088 C 11.37638707 24.82170835 23.70543925 C 10.27729311 25.82069570 23.91929164 H 9.50552937 25.52990381 24.63529713 C 12.06032086 24.45589179 25.02936864 H 11.32138594 24.09483435 25.75570771 H 12.55946955 25.34419658 25.43421264 H 12.80990114 23.67050045 24.86865929 O 11.78302383 28.72082848 22.64926509 C 11.20839684 27.43029165 22.24791671 C 12.30749080 26.43130430 22.03406432 H 13.07925455 26.72209619 21.31805883 C 10.52446305 27.79610821 20.92398732 H 11.26339797 28.15716565 20.19764826 H 10.02531436 26.90780342 20.51914332 H 9.77488277 28.58149955 21.08469668 O 12.55755435 28.54869417 23.87595640 C 10.20130742 26.98246394 23.26721876 H 9.37166472 27.66999866 23.45127774 H 11.87196760 28.71406965 24.55160196 NAME = C17H25NO4:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C17H25NO4/c1-15(2)16(3)6-7-17(15,22-13(16)19)14(20)21-12-10-18-8-4-11(12)5-9-18/h11-12H,4-10H2,1-3H3/t12-,16+,17-/m1/s1 # SMILES : O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)O[C@@H]1CN2CC[C@H]1CC2 # Smarts: Unknown # Reference code: FEZNED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.20732535 22.19934467 24.03878091 H 21.11587209 24.55059296 23.29390513 H 20.53235699 22.70034142 21.67495844 H 21.17140637 24.11950883 20.84203581 O 20.58679239 23.46310835 25.94670176 H 22.79189111 20.80292787 22.98661479 N 23.72004990 22.33964531 21.91579160 C 23.21326148 21.79934778 23.18010714 C 22.14827976 22.72258051 23.82473222 C 21.89624464 23.90241204 22.87518657 C 22.60567882 22.44419869 20.95962728 C 24.28502445 23.67909375 22.15153093 C 23.20683464 24.68023673 22.66219964 H 24.05351938 21.67717553 23.87843771 H 23.00293701 22.87893499 20.03205106 H 22.26554716 21.42671812 20.72085394 H 24.73673560 24.02473454 21.21136819 H 25.09863566 23.57085861 22.88276936 H 23.03392637 25.48393877 21.93243954 H 23.52404957 25.16037510 23.59713134 O 22.68691767 23.18880256 25.09891507 C 21.79000506 23.52209356 26.06114168 C 22.53536182 23.91787273 27.32173944 O 21.60946533 24.61321882 28.20545899 C 22.14397756 24.52955726 29.47266549 O 21.62501915 25.04299215 30.43107074 C 23.45381696 23.74996784 29.35494694 C 23.98810834 23.22248382 30.66883366 C 24.38611162 24.75118771 28.59895756 C 23.75668038 24.84907348 27.18530411 C 23.05132380 22.74002321 28.22403993 C 24.21627943 21.93853632 27.63937741 C 21.93394294 21.77316986 28.63375961 H 24.93723525 22.68930208 30.52281414 H 24.16556701 24.05068141 31.36710190 H 23.27559797 22.54086609 31.15032195 H 25.40998459 24.35610558 28.56976623 H 24.42573555 25.71705408 29.11744868 H 23.41911694 25.86109714 26.93331815 H 24.43172947 24.51041006 26.39240095 H 24.59485336 21.23559876 28.39386833 H 23.88175274 21.34668921 26.77781158 H 25.05704394 22.55679959 27.30704569 H 22.30203457 21.07025752 29.39287985 H 21.05395279 22.28464376 29.04044954 H 21.60160480 21.17971770 27.77140525 NAME = C15H25N3O3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C15H25N3O3/c1-11-7-9-18(13(19)6-8-16)10-12(11)17(5)14(20)21-15(2,3)4/h11-12H,6-7,9-10H2,1-5H3/t11-,12+/m1/s1 # SMILES : N#CCC(=O)N1CC[C@H]([C@H](C1)N(C(=O)OC(C)(C)C)C)C # Smarts: Unknown # Reference code: FICSOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.32243624 27.06983215 28.68741072 C 18.08441113 28.75814890 28.23365775 H 17.47012642 28.36155012 29.06304572 C 20.17459991 28.73813155 29.69909175 H 19.65645671 28.35606586 30.59536983 H 21.22540831 28.43944246 29.76272004 N 20.35392997 28.08983975 27.27646613 C 21.09169922 29.26687824 26.82451623 H 21.34386394 29.15516855 25.76802393 C 20.56589146 26.84685457 26.71712575 O 19.99477137 25.82328748 27.08002217 O 21.48263553 26.92258817 25.71602048 C 21.82385211 25.72765715 24.91411396 C 20.58331266 25.20417730 24.18630900 H 19.85199643 24.79306140 24.88901798 H 20.87863411 24.41347310 23.48339816 H 20.10980113 26.01002402 23.60949823 C 22.47486842 24.66406133 25.80150858 H 21.75926792 24.25215884 26.51960692 H 22.85499345 23.84672526 25.17373559 C 22.83698561 26.29228968 23.91716311 H 22.38186034 27.08167726 23.30503720 H 23.19181632 25.49752438 23.24867715 C 17.44971078 28.30036698 26.92116627 H 16.41571592 28.66288450 26.84053715 H 17.43764588 27.20554501 26.84631128 H 18.00898140 28.68386774 26.05643741 C 18.06970539 30.28865477 28.37883228 H 18.54422591 30.76539127 27.50730414 H 17.02832238 30.64514562 28.39648080 C 18.77280862 30.74866873 29.65844504 H 18.80148504 31.84059520 29.71325055 H 18.20504522 30.39999770 30.54062103 N 20.12294963 30.19983889 29.73369609 H 20.46824562 30.16003059 26.93539606 H 22.02203729 29.42096828 27.39234876 C 21.28921066 30.90973492 29.82343325 C 21.14102365 32.44930110 29.85332174 H 20.60372875 32.80407344 28.96018605 H 20.54763766 32.76272645 30.72621687 H 23.32343552 25.09292439 26.35073555 H 23.70244806 26.71597897 24.44233377 O 22.39584624 30.38533799 29.86606550 C 22.43099454 33.11989190 29.90653824 N 23.43248536 33.70517498 29.94428123 NAME = C15H23NO2(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C15H23NO2/c16-14(18)11-8-10-4-1-2-6-15(13(10)17)7-3-5-12(15)9-11/h10-12H,1-9H2,(H2,16,18)/t10-,11+,12+,15+/m1/s1 # SMILES : NC(=O)[C@H]1C[C@H]2CCCC[C@]3([C@H](C1)CCC3)C2=O # Smarts: Unknown # Reference code: FIDSEQ10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.66442376 31.65598373 24.45940523 H 25.09386446 32.58433351 24.08968986 O 25.10378766 36.25658694 29.26702080 O 23.19749869 32.80781643 26.63677624 C 25.57391356 36.46729937 26.91343273 C 24.51432023 35.47477730 26.43793796 C 25.20114655 34.10686689 26.21897376 C 25.35346132 37.98130709 26.84661603 C 25.91275212 36.12655018 28.36590464 C 24.14119592 33.05030511 25.89333443 H 23.70331525 35.37552822 27.17186011 H 24.06387974 35.80940003 25.49056298 H 25.87996653 34.21151909 25.35328493 H 25.41751874 33.53798738 28.30957653 H 24.67604002 38.29311031 27.65492276 H 24.87576925 38.26347707 25.89589534 C 26.05033072 33.57252973 27.40862408 C 27.40826884 34.24918391 27.74848862 C 27.32231245 35.62860398 28.52905164 C 28.24213664 36.75222417 27.94421674 C 27.68362403 38.19562928 28.07232112 C 26.72326327 38.68345307 26.95893724 C 28.22629191 33.31889920 28.69089592 C 28.79349214 34.20745826 29.80571402 C 27.71376285 35.27990734 29.97243953 H 26.46492986 36.26868259 26.29616624 H 26.28570507 32.52111619 27.17860619 H 27.96183026 34.41087747 26.80966026 H 28.48001445 36.54728141 26.88883406 H 29.20203774 36.70370973 28.47851666 H 27.20842652 38.31780351 29.05991728 H 28.54181334 38.88389748 28.07403925 H 27.24693188 38.57092403 25.99390690 H 26.56644437 39.76441165 27.09160403 H 28.99913402 32.76409627 28.14223453 H 27.55095105 32.56923936 29.13110537 H 29.74512255 34.66434615 29.49070783 H 28.99745579 33.65102732 30.73008335 H 26.83808427 34.87206645 30.49879971 H 28.04286476 36.16150514 30.53927624 NAME = C15H28O3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1 # SMILES : CC([C@H]1CC[C@]2([C@H]([C@@H]1O)[C@](C)(O)CC[C@@H]2O)C)C # Smarts: Unknown # Reference code: FIFRIV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.99146987 40.44818153 38.03694392 H 42.77546527 39.46566584 37.56820310 H 41.23374676 40.24091342 39.29032703 H 40.29868490 40.37843223 37.04110982 H 43.27241699 38.18933815 39.57797866 H 43.46384661 40.20345333 33.56486382 C 43.61618840 39.09008713 40.10742425 H 42.79590520 39.42863136 40.75680246 O 38.90010234 43.00361040 35.77559300 H 38.51116829 42.43416919 36.45678260 O 43.66751584 43.39836886 34.68678948 C 40.10620045 42.38323114 35.30974878 H 39.87000439 41.35800005 34.95427771 C 40.60681053 43.19535822 34.13062670 H 40.86497777 44.21154082 34.45892040 H 39.79608686 43.29654027 33.39545382 C 41.80229918 42.49712389 33.49810544 H 42.22049317 43.10307611 32.68200925 H 41.46012386 41.55317503 33.04362899 C 42.97135060 42.15646980 34.44352789 C 42.44526185 41.52532943 35.78260332 C 43.51266767 41.34701722 36.89339322 H 43.76048809 42.33983987 37.29519562 C 41.66692923 40.98099449 38.60261177 H 41.85943587 41.87664365 39.21113589 C 40.64805775 41.31348084 37.51427989 H 39.76792506 41.77639487 37.99054322 C 41.19589252 42.24385880 36.40921079 C 41.51027467 43.63583595 36.99816755 H 40.56893030 44.15812019 37.21223696 H 42.10161719 44.24712254 36.30918012 H 42.07201026 43.57187387 37.93744590 C 43.89578668 41.21124541 33.64950036 H 43.70113440 41.88666724 40.46781980 O 44.78230551 40.87013908 36.41310717 H 44.65243838 39.97173361 36.06742085 C 44.06482269 40.18161801 39.12727852 H 44.94737580 39.79846458 38.59277381 H 44.44603774 38.79342618 40.76361759 H 44.49755788 43.16974345 35.13637831 C 44.51597766 41.44068935 39.87973081 H 44.90363955 42.21067836 39.19977827 H 44.02600190 41.60812868 32.63343568 H 44.88418689 41.12694960 34.11121882 H 45.32306984 41.19314829 40.58285243 NAME = C26H14Br2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C26H14Br2/c27-22-13-19-12-11-17-8-10-18-9-7-16-6-5-15-3-1-2-4-20(15)24(16)26(18)25(17)21(19)14-23(22)28/h1-14H # SMILES : Brc1cc2c(cc1Br)ccc1c2c2c(cc1)ccc1c2c2ccccc2cc1 # Smarts: Unknown # Reference code: FILPUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.80428829 49.15985556 37.52970003 H 42.97860673 48.46434862 37.68637669 C 43.51687692 50.43710148 36.99304117 C 42.19555107 50.76859127 36.56831664 H 41.39585559 50.04426514 36.72753915 C 41.95942002 51.93402808 35.89978417 H 40.97366500 52.14707974 35.48417849 Br 43.59566154 51.73125595 41.29011874 H 44.18422598 53.01299155 38.77887074 C 44.25964698 52.71736991 36.33539834 C 42.98733433 52.91146942 35.73023263 C 42.75099426 54.05927118 34.92331380 H 41.77341745 54.17632091 34.45424545 C 43.76151035 54.94461834 34.66938576 H 43.62673899 55.75928304 33.95696111 C 45.89657424 50.93812441 37.05362407 H 46.72964092 51.60162475 36.83481816 C 46.15595294 49.67337280 37.54437889 H 47.18689641 49.36277547 37.71252184 C 45.09962513 48.78469957 37.82150092 H 45.30795033 47.79746384 38.23296457 Br 46.58652938 51.49592924 42.92509840 C 47.22706759 55.70858404 35.78130120 H 48.06275189 56.35833993 35.51935998 C 46.29854712 53.46161283 38.63066303 C 46.27123186 54.01195216 37.28895062 C 45.18136010 53.83323447 36.35429255 C 44.99593328 54.85275354 35.37019295 C 46.04513482 55.77344988 35.09660633 H 45.89771342 56.50849019 34.30445902 C 47.35129614 54.85832845 36.91478741 C 48.54571427 54.88451143 37.69891233 H 49.37999402 55.49032771 37.34292520 C 48.65217863 54.17175733 38.85740283 C 45.20544266 52.38953052 40.53232137 C 45.14860953 52.95540036 39.27407207 C 47.56133143 52.87979025 40.65322503 H 48.50072615 52.87597264 41.20456922 C 46.43670134 52.31534088 41.22105893 H 49.57916335 54.17009654 39.43140879 C 47.51487113 53.48585057 39.37864327 NAME = C17H24Br4:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C17H24Br4/c1-13(2)6-4-7-15(9-16(15,18)19)10-5-8-14(3)12(11(10)13)17(14,20)21/h10-12H,4-9H2,1-3H3/t10-,11-,12+,14-,15+/m1/s1 # SMILES : CC1(C)CCC[C@@]2([C@H]3[C@@H]1[C@@H]1C([C@@]1(CC3)C)(Br)Br)CC2(Br)Br # Smarts: Unknown # Reference code: FITVEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 148, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.49587356 24.63835976 26.83248516 C 18.18480103 22.86063952 26.20403597 C 16.71863729 23.10988773 26.60143857 C 15.82311467 22.69141482 25.41761393 H 16.64443356 25.06980761 25.82724115 H 18.89192351 23.07345972 27.01594204 H 18.47105709 23.48216962 25.34315812 H 18.32384378 21.80981242 25.91391461 H 14.75717492 22.85363379 25.63102511 H 15.95627539 21.62475776 25.18963537 H 16.06993803 23.26492234 24.51310527 Br 19.77863355 23.81283265 31.05513974 C 17.70757106 25.01989755 29.16968815 C 16.34118590 22.22794203 27.81032621 C 19.10975920 25.11642907 29.76753908 C 16.82816509 23.90303374 29.72769276 C 17.05660526 22.50625918 29.13070339 H 14.48471284 24.13579465 27.62742798 H 16.52717072 21.18017365 27.52428956 H 15.25260932 22.28723105 27.97681454 H 15.77437935 24.19797126 29.61353528 H 17.00251785 23.84864244 30.80980318 H 18.13706014 22.32820833 29.03053829 H 16.70816989 21.76556852 29.86624886 Br 14.82252996 26.86061302 24.88774091 Br 12.32051592 25.46391034 26.24012694 C 14.19540659 25.94553848 26.48644022 H 18.50201943 25.25505532 27.19708320 H 17.27138505 27.10265792 26.38036436 Br 20.58868386 25.76849256 28.68289797 C 14.70706205 26.32872422 27.85770851 C 17.53089521 25.42503112 27.68037755 C 17.21168506 26.91705419 27.46139550 C 15.83727614 27.35182111 27.99397788 C 18.08034294 26.09560753 30.20334952 C 13.73974689 26.36769679 29.02460846 H 17.98686790 27.55513126 27.90724935 H 15.53645433 28.30028599 27.52359109 H 15.92644844 27.56173429 29.06951857 H 17.66993604 25.98277563 31.20695168 H 18.21331765 27.12787463 29.88595358 H 14.28635023 26.18979056 29.96162614 H 12.94938076 25.61460592 28.93770007 H 13.25935315 27.35421601 29.09806972 NAME = C15H23NO3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H23NO3/c1-15(2,3)13(16-18)10-12(17)14(19-4)11-8-6-5-7-9-11/h5-9,12,14,17-18H,10H2,1-4H3/b16-13+/t12-,14+/m0/s1 # SMILES : CO[C@H](c1ccccc1)[C@H](C/C(=N\O)/C(C)(C)C)O # Smarts: Unknown # Reference code: FIVBIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.46168948 7.72309494 27.49922590 H 21.85750968 6.44965666 32.94675834 H 22.29794696 6.56243125 26.27869629 O 23.63453420 7.29197803 32.23867663 C 21.61487887 7.96286187 29.30644701 C 21.41925491 7.54584785 27.98913136 C 22.44681990 6.89436425 27.30618000 C 23.66463492 6.66173163 27.94983132 C 23.85924057 7.08403739 29.26438537 C 22.83563862 7.74693347 29.95667898 C 23.03460277 8.25954132 31.36818827 C 22.81511630 6.15624621 32.48115720 H 24.46957092 6.14882987 27.42293885 H 24.81018112 6.90178507 29.76144768 H 22.04640397 8.55106243 31.77496350 H 23.36719133 5.51039883 33.17297167 H 22.60192038 5.59835386 31.55474745 O 25.31809988 9.14702112 31.25011455 O 22.73011942 12.04608366 32.56651010 N 23.74414767 12.68797995 31.79665885 C 23.95524097 9.49962733 31.48731150 C 23.55304012 10.60478097 30.50484848 C 24.13424010 11.96623341 30.80629291 C 25.15405382 12.61035821 29.86346993 C 26.36862083 11.68054840 29.66750883 C 24.45842021 12.84356571 28.50076009 C 25.64483577 13.96307608 30.40406679 H 25.49686773 8.39550843 31.84108956 H 22.54877036 12.72393390 33.23578946 H 23.84063312 9.86510224 32.52033173 H 22.45663782 10.70002899 30.53330858 H 23.82498723 10.28032102 29.49340330 H 27.08102089 12.15331105 28.97663493 H 26.88006224 11.49398376 30.61992418 H 26.08805946 10.70496435 29.25314448 H 25.16312010 13.31289209 27.79998773 H 24.11416339 11.90635535 28.04333424 H 23.59194379 13.50959230 28.61143311 H 26.37057278 14.39292522 29.69944017 H 24.82029381 14.67471407 30.53083012 H 26.13616841 13.84959257 31.37848397 NAME = C8H9NO2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,11H,1-2H3 # SMILES : O/N=C/1\C=C(C)C(=O)C(=C1)C # Smarts: Unknown # Reference code: FOBQOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 55.95682011 64.02708921 52.72131386 O 55.18105027 64.03792810 50.46736244 H 54.86299093 63.85666684 49.56735703 C 56.83585639 64.94777271 55.15801679 H 56.73587379 63.86735792 55.00377438 H 57.87195249 65.17719890 55.44454141 H 56.21683572 65.24900253 56.01491274 C 56.15886112 67.98671689 52.81204641 C 55.74557036 67.34220324 51.69344211 H 55.45845881 67.88659581 50.79230763 C 55.66251299 65.89809256 51.63270095 C 56.25807618 69.47593503 52.91368346 H 55.95571675 69.95891818 51.97730514 N 55.24532721 65.42439275 50.48105790 C 56.53707256 67.19667975 54.00762387 C 56.44696400 65.71061211 53.93322677 H 55.62793229 69.85361036 53.73118319 H 57.28466759 69.78221757 53.15933448 O 56.91924766 67.75066856 55.04521548 NAME = C24H20SSi:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C24H20SSi/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H # SMILES : c1ccc(cc1)S[Si](c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: FOGTUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.17856334 38.17146471 31.86245354 C 28.57099481 38.71786290 30.73085870 C 29.12070600 38.49781281 29.46681163 C 30.27654922 37.72519047 29.33912678 H 28.73310296 38.34829870 32.84224812 H 27.66448043 39.31458476 30.83658105 H 28.64739202 38.92498400 28.58230427 H 30.71214513 37.54901335 28.35523173 H 30.16344956 34.53654769 31.47994137 C 30.12310436 36.87586301 34.81793409 C 29.49597874 35.74997646 35.37837552 C 28.66509855 35.87201229 36.49331576 C 28.44800313 37.12438692 37.06991180 C 29.06576829 38.25391026 36.52902061 C 29.89502741 38.12980879 35.41402575 H 29.66234928 34.76428535 34.94143161 H 28.18852526 34.98638605 36.91459842 H 27.80108098 37.22022665 37.94226825 H 28.90346215 39.23380345 36.97889052 H 32.48376176 31.09651188 32.60863081 Si 31.19742602 36.70295947 33.28316066 C 33.73846384 37.90216945 32.13717752 C 34.49518926 36.81316677 31.68449625 C 35.07084674 36.84534968 30.41385848 C 34.90768090 37.96397321 29.59391857 C 34.16678697 39.05517609 30.05123461 C 33.58085480 39.02610352 31.31655001 C 30.88042390 37.17807257 30.47075453 C 31.65068981 34.89389729 33.01355529 C 30.94998075 34.09532498 32.09374102 C 31.24672530 32.73845421 31.94801614 C 32.24911195 32.15500608 32.72382672 H 34.61773027 35.93994228 32.32282098 H 35.65058854 35.99045095 30.06529947 H 35.35894924 37.98574218 28.60211213 H 34.03314041 39.93149455 29.41686533 H 32.98009369 39.86310226 31.66906737 H 31.78321983 36.57845929 30.34856226 H 30.69455246 32.13664072 31.22558138 S 32.96914059 37.87695357 33.75373096 C 32.95124836 32.93193156 33.64848739 C 32.65295575 34.28686628 33.79018928 H 33.73381240 32.48042730 34.25907824 H 33.21126003 34.88793491 34.51026147 H 30.37765764 39.01943398 35.00573815 NAME = C13H10N2O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H10N2O2/c1-17-13(16)9(7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-6,8,15H,1H3/b9-6+ # SMILES : N#C/C(=C\c1c[nH]c2c1cccc2)/C(=O)OC # Smarts: Unknown # Reference code: VEGMAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.96719656 33.64427832 30.48244420 O 21.36064599 32.32981496 31.41386224 C 22.19127204 33.40161296 31.38904113 C 21.44781956 31.46121341 30.26849509 H 21.19661172 32.00678348 29.35038865 H 22.45984470 31.04844090 30.17326043 N 20.32351695 33.56661750 34.43950916 C 22.12489264 36.38826128 34.97043981 H 21.36407152 35.71591786 35.35021352 C 22.85609231 36.32478218 33.77867603 C 22.79947381 35.35666511 32.73701896 H 23.47257298 35.51369787 31.88991972 C 22.02482342 34.23141777 32.61101737 C 21.08320708 33.83984146 33.59591407 N 22.50302539 37.48885397 35.67444291 H 22.11775776 37.75395407 36.57223717 C 23.73418842 37.48341729 33.78601934 C 24.69650787 37.98369627 32.89752730 H 24.91645985 37.46938834 31.96209567 C 25.37099157 39.15419303 33.22967808 H 26.12096478 39.55266342 32.54724069 C 25.10543684 39.83738502 34.43155279 H 25.65211004 40.75132929 34.66055038 C 24.15596722 39.36445019 35.33230942 H 23.94735833 39.89011599 36.26399085 C 23.48554854 38.19019320 34.98943324 NAME = C16H24O2(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H24O2/c1-9(15(3,4)5)11-13(17)12(14(11)18)10(2)16(6,7)8/h1-8H3/b11-9-,12-10+ # SMILES : C/C(=C\1/C(=O)/C(=C(/C(C)(C)C)\C)/C1=O)/C(C)(C)C # Smarts: Unknown # Reference code: FOKGAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.78327154 20.36088553 25.32728087 C 21.71578117 19.78780178 26.51230980 C 22.48300529 18.34913650 24.46777477 C 23.68014239 17.37544652 24.58513673 C 22.38190027 18.88765249 23.02064891 H 21.56188706 19.61329055 22.92894192 C 21.19328885 17.56812630 24.78239313 H 23.31512246 19.36547688 22.70368155 H 20.71265563 19.95440933 26.08988655 H 21.99868097 20.65424610 27.11698152 H 21.62061892 18.90677292 27.16595437 H 22.17429333 18.05470445 22.33386506 H 21.20354678 17.12682020 25.78800680 H 21.09406449 16.74249808 24.06538277 H 20.29264163 18.18980356 24.69007109 H 23.79205546 17.01425730 25.61683543 H 24.61623079 17.85064406 24.27254634 H 23.50732406 16.50324049 23.93862924 O 23.73306571 22.14373536 27.09540015 C 24.20661182 21.55820802 26.13320193 O 25.48179187 19.95226467 23.51048478 C 25.00824576 20.53779202 24.47268300 C 26.50694736 22.56906245 25.18397044 C 25.43158605 21.73511449 25.27860408 C 27.49907644 22.30819823 24.09357516 C 26.73185232 23.74686349 26.13811020 C 25.53471524 24.72055350 26.02074827 C 26.83295735 23.20834747 27.58523605 H 27.65297053 22.48270938 27.67694301 C 28.02156876 24.52787370 25.82349185 H 25.89973514 22.73052310 27.90220340 H 28.50220197 22.14159064 24.51599841 H 27.21617662 21.44175394 23.48890342 H 27.59423872 23.18922711 23.43993062 H 27.04056432 24.04129549 28.27201992 H 28.01131081 24.96917984 24.81787819 H 28.12079316 25.35350189 26.54050224 H 28.92221598 23.90619642 25.91581383 H 25.42280219 25.08174277 24.98904959 H 24.59862683 24.24535596 26.33333864 H 25.70753358 25.59275949 26.66725580 NAME = C20H22O2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H22O2S/c1-19(2,3)18-22-17(21)20(23-18,16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-13,18H,14H2,1-3H3/t18-,20+/m0/s1 # SMILES : O=C1O[C@@H](S[C@]1(Cc1ccccc1)c1ccccc1)C(C)(C)C # Smarts: Unknown # Reference code: FOKKOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 53.84735344 50.25990934 43.90822388 C 52.89113726 51.27934229 43.90783329 H 53.94417442 49.59670290 43.04891603 H 52.23449725 51.41449217 43.04851843 C 53.59657499 51.97188615 46.12976733 C 54.54531679 50.94491231 46.12274291 C 54.67263815 50.09820937 45.01777444 C 52.77303127 52.12698783 45.00361409 H 53.86254408 51.46342037 48.82928089 H 55.19755344 50.78560205 46.97882892 H 55.42132069 49.30622581 45.03343670 S 53.88660329 54.62318432 46.75835418 O 51.47548509 54.30847471 47.80584421 O 51.21164622 52.09120680 47.88837101 C 52.44221897 55.35779332 47.63509170 C 51.93147064 53.03614114 47.68233208 C 53.42947181 52.92880273 47.30754760 C 51.80646077 56.55433319 46.90050899 C 50.68942649 57.11414873 47.80306953 C 52.89784254 57.62186956 46.71139325 C 51.22231597 56.13641401 45.54244505 C 54.20658938 52.47912436 48.58373502 C 54.04297291 53.38065879 49.78243071 C 52.95673161 53.22901892 50.65674098 C 52.77846736 54.10116945 51.73088322 C 53.68882286 55.13555392 51.95394714 C 54.78652077 55.28335147 51.10368027 C 54.96208806 54.41065988 50.02953162 H 52.75930140 55.66981642 48.64183283 H 50.23406225 57.99774597 47.33547259 H 51.08393238 57.41717848 48.78353414 H 53.35523121 57.90463990 47.67043266 H 52.46543160 58.52770915 46.26572057 H 53.69667567 57.27186875 46.04217795 H 50.44126312 55.37485408 45.66448808 H 50.77083699 57.00593118 45.04611966 H 51.99833276 55.72995819 44.88115768 H 55.27040054 52.41773767 48.32064676 H 52.23815829 52.42601124 50.48867789 H 51.92544330 53.96974703 52.39649413 H 53.54987051 55.81679335 52.79336641 H 55.51070625 56.07924837 51.27846069 H 55.81620860 54.53426396 49.36361743 H 52.03234293 52.92710888 44.98533993 NAME = C14H22O5:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C14H22O5/c1-6-8-14(3)9(13(16)19-7-2)10(17-4)11(18-5)12(14)15/h6,11-12,15H,1,7-8H2,2-5H3/t11-,12+,14+/m0/s1 # SMILES : C=CC[C@]1(C)C(=C([C@@H]([C@H]1O)OC)OC)C(=O)OCC # Smarts: Unknown # Reference code: FOLTEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.48194375 35.43386425 21.71796960 H 23.81347419 34.80621381 21.40421613 H 25.00744199 35.77063767 19.13483320 H 24.81130287 33.30975121 19.60233867 H 30.19518194 32.64373012 18.11771446 H 28.26123730 32.23608417 16.53159514 H 26.28912066 33.21439548 18.64247182 C 26.30887270 32.00798339 20.39648482 H 27.38377976 31.81903402 20.47576204 C 25.46194014 31.13051403 20.94227061 H 25.81450223 30.23419242 21.45198156 C 27.89896989 34.60807205 20.70255855 C 28.06699096 35.17753858 21.93333705 C 26.74686176 35.54757735 22.57470455 H 26.56063966 36.63808136 22.48331901 C 25.74790643 34.77216716 21.71472251 H 25.65777259 33.77741517 22.18359958 C 26.41764476 34.58024174 20.31685905 C 29.02657354 34.22456088 19.84486000 O 28.59756842 33.89349750 18.58019226 C 29.63349731 33.47348149 17.66504465 H 30.34050719 34.30354139 17.52005057 C 28.95951380 33.06795682 16.37068895 H 29.71450566 32.74340590 15.64221126 H 28.40220031 33.90668330 15.93330269 O 30.20229560 34.18451302 20.16449420 O 29.25873410 35.42492361 22.48398500 C 29.36025862 36.25147773 23.65527751 H 30.41825587 36.52541996 23.71283534 H 28.75498400 37.16405955 23.56074694 O 26.72368009 35.17605760 23.94984672 C 26.08031503 35.74730303 19.36838011 H 26.63802819 35.63697584 18.43053924 H 26.34463864 36.71615530 19.81156730 C 25.91125934 33.25634953 19.67404536 H 29.05728394 35.70030304 24.55231652 C 25.79555306 35.92467449 24.72843427 H 25.90813537 35.58092278 25.76285219 H 24.75722144 35.76521068 24.39962482 H 26.01818148 37.00641360 24.68175997 NAME = C18H26O2:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H26O2/c1-18-14-7-3-6-13(14)17(20-18)16-11(9-15(18)19)8-10-4-2-5-12(10)16/h3,7,10-17,19H,2,4-6,8-9H2,1H3/t10-,11+,12-,13-,14+,15+,16-,17-,18+/m0/s1 # SMILES : O[C@@H]1C[C@H]2C[C@H]3[C@@H]([C@H]2[C@H]2O[C@]1(C)[C@@H]1C=CC[C@H]21)CCC3 # Smarts: Unknown # Reference code: FOSROU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.83627357 33.53012874 39.65099107 C 31.29802804 33.14533602 40.81352048 C 32.14186124 32.11513721 41.51369794 C 33.22622064 31.74425226 40.46665464 H 33.12745210 32.39716500 38.34703927 H 30.37277902 33.53972522 41.23435979 H 31.56061239 31.23589222 41.83007854 H 32.59043268 32.53394905 42.43150310 H 33.01196833 30.74805700 40.05775992 H 33.45744630 35.31762861 40.58267428 H 31.41252845 34.28163501 38.98511938 O 34.61549651 33.46047012 37.12701054 O 35.07158454 33.19079805 40.73117926 C 37.02816370 29.64917977 42.11852814 C 37.39806493 28.31118423 41.45978651 C 38.43995293 28.71720346 40.40586281 C 37.92363590 30.05828925 39.84182676 C 37.02468939 29.93568097 38.58821112 C 35.91439180 30.98546235 38.77840185 C 36.42990721 32.39083551 38.42780139 C 35.41807660 33.53650989 38.32180694 C 34.43824815 33.68944833 39.53004828 C 34.67635166 31.82335312 40.95331940 C 35.60261879 30.80180986 40.28337900 C 36.99121221 30.65818145 40.95190535 H 37.80941013 29.93322810 42.84026852 H 36.08037758 29.61064174 42.67560517 H 36.51420938 27.86958075 40.97170679 H 37.77235379 27.56541805 42.17375505 H 38.58395096 27.95989273 39.62211730 H 39.41593047 28.86333276 40.89403228 H 38.76489239 30.73106959 39.62761812 H 36.57320492 28.93124637 38.54803132 H 37.58564045 30.07018130 37.65234944 H 35.04219917 30.75292304 38.14810132 H 36.95110786 32.33892649 37.45570957 H 37.19529322 32.69806006 39.15507159 H 34.73627616 31.67742134 42.04434798 H 35.08823793 29.82804892 40.38348941 H 37.33819960 31.64786325 41.27957373 H 35.21118134 33.56451149 36.36978980 C 34.17910126 35.17250181 39.77105992 H 36.01105213 34.46874749 38.28167882 H 35.12020285 35.66722632 40.04590377 H 33.78902241 35.64907037 38.86130865 NAME = C20H26O8:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H26O8/c1-19(24-3)20(2,25-4)28-18(23)16(27-19)13-10-11-26-17(22)14(13)15(21)12-8-6-5-7-9-12/h5-9,13-16,21H,10-11H2,1-4H3/t13-,14-,15+,16+,19-,20-/m0/s1 # SMILES : CO[C@@]1(C)O[C@@H](C(=O)O[C@]1(C)OC)[C@H]1CCOC(=O)[C@@H]1[C@@H](c1ccccc1)O # Smarts: Unknown # Reference code: EFAJUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.62615670 39.43743385 34.88955886 C 20.34172796 40.75016498 34.54590092 C 20.43378909 39.33556035 35.10762862 H 20.20205613 38.69440246 34.24066441 C 18.28745066 39.67556201 36.12414945 C 17.51098993 39.19135629 37.34214496 H 17.51324025 38.09573662 37.36879002 H 17.98617116 39.55907498 38.25615403 H 16.47422398 39.54461875 37.30340195 C 17.28946508 38.07562349 34.61766248 H 17.08701841 38.02412250 33.54263582 H 18.12035466 37.39439151 34.85175492 H 16.39009015 37.76021010 35.16998568 H 21.02224828 37.14855101 36.26186213 C 21.57566783 36.56102537 33.65515804 C 21.72021176 37.37114768 32.52271629 H 22.56183330 38.06005314 32.46130106 C 20.78037562 37.31975772 31.49137344 H 20.89866917 37.96731460 30.62282869 C 19.68986964 36.45341347 31.57577073 H 18.95699427 36.41440750 30.77004567 C 19.54886468 35.62791947 32.69428322 H 18.70790375 34.93730469 32.76176708 C 20.48710029 35.68046487 33.72377546 H 20.37459614 35.03357362 34.59630241 O 21.08287064 41.12261293 33.66347919 O 19.37604302 41.58855087 35.00010251 O 19.25147402 41.45341987 37.33196305 C 18.54111152 41.21619593 36.14289095 C 17.28180675 42.05478179 35.98465638 H 17.54598762 43.10353130 35.80740136 H 16.70663953 41.69420408 35.12694648 H 16.66470746 41.98918370 36.88857725 C 19.62783560 42.80737507 37.59174952 H 20.32420666 42.76275598 38.43568696 H 20.13537287 43.25863824 36.72715561 H 18.76377897 43.42734772 37.87666731 O 22.87449666 36.10183207 37.68583934 O 23.61998082 38.17965331 37.79428273 O 23.82387239 37.16128015 34.47644772 H 24.24879773 36.52942318 33.87650569 C 21.86585143 39.02890420 35.57728105 H 22.51839571 39.22620587 34.71601206 C 22.00925489 37.53937081 35.97692964 C 22.86919834 37.21777967 37.21107812 C 22.31490891 39.94845044 36.71363669 H 21.59022516 39.93369967 37.54045949 C 23.67469269 39.50240289 37.20318283 H 24.05960364 40.14310713 38.00495373 H 24.41155405 39.48437313 36.38472444 C 22.53611236 36.64050332 34.82896402 H 22.64260979 35.63214373 35.26216267 H 22.38363754 40.98664221 36.35608778 NAME = C22H31NO6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C22H31NO6/c1-20-10-16(25)17-13(14(20)5-6-22(20)28-7-8-29-22)4-3-12-9-15(23-11-24)18(26)19(27)21(12,17)2/h9,11,13-15,17-19,26-27H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,17+,18+,19-,20-,21-/m0/s1 # SMILES : O=CN[C@H]1C=C2CC[C@@H]3[C@@H]([C@]2([C@H]([C@@H]1O)O)C)C(=O)C[C@]1([C@H]3CCC21OCCO2)C # Smarts: Unknown # Reference code: EFEROX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.57181397 58.71716189 49.67678274 N 58.62480446 58.40263554 54.44591446 C 58.44167555 57.32859528 55.25735009 H 57.55741191 57.45727816 55.92160214 O 59.13839279 56.32003773 55.27431106 C 58.92817325 59.72618333 49.92499358 C 57.84551464 60.76844116 49.63929741 H 57.60727767 60.77727715 48.56566345 H 56.91842507 60.49233868 50.17052519 C 58.28444870 62.16249317 50.08999030 H 59.17751059 62.43638581 49.50419397 C 57.21452854 63.21611266 49.82897691 H 56.33776482 62.96111489 50.45231381 C 56.70343833 63.40447656 48.38457717 H 55.94244392 62.65994992 48.12306089 H 57.52399264 63.28628105 47.66171342 C 56.14387668 64.84912459 48.35217532 H 56.62819664 65.46409660 47.58415919 H 55.06342918 64.88594939 48.16872503 C 56.43954629 65.45675674 49.74305175 C 54.72103507 66.54308496 50.84693817 H 54.26340894 66.54815071 51.84380249 H 53.94498173 66.73653583 50.08498489 C 55.89776938 67.49197806 50.69295710 H 55.62360637 68.49834758 50.35426371 H 56.48610857 67.56484585 51.62425702 C 57.65195359 64.62892819 50.26382673 C 57.85853898 64.62578164 51.77486672 H 58.24429320 65.57778484 52.16323102 H 56.89067477 64.43305890 52.26761996 C 58.81831358 63.53529733 52.22473440 C 58.67136100 62.13641185 51.60039679 H 57.77650092 61.74513308 52.12629475 C 58.93900774 65.11834712 49.57473501 H 59.10647446 66.17560664 49.81346701 H 58.89822802 65.02954022 48.48189389 H 58.04555702 59.22831230 54.57026277 O 55.33001694 65.26697814 50.64213754 O 56.65406374 66.86474563 49.65264634 O 58.97718143 61.25691336 54.26591228 H 58.93259332 62.22171071 54.37495251 C 59.75656855 58.51742188 53.52485258 H 60.30459984 57.56930053 53.65225202 C 59.30494810 58.64415256 52.10143036 H 62.33965497 58.65928656 53.65273480 C 59.36908757 59.76303094 51.36452876 H 59.79194891 59.92047740 49.26626179 C 59.83598188 61.11703545 51.90693613 C 60.13868019 61.02954585 53.44658578 H 60.89587244 61.78823193 53.67961171 C 60.68942585 59.67627694 53.91339042 H 59.81643737 64.55574952 49.92065896 C 61.13846365 61.56387214 51.19961349 H 61.94230706 60.85182334 51.41267602 H 61.44841678 62.55138140 51.56592112 H 61.02195582 61.62755402 50.11154891 O 59.60432254 63.77341372 53.13539205 O 61.99178549 59.51023256 53.34446340 H 60.75146402 59.72400215 55.01407235 NAME = C24H41NO:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C24H41NO/c1-22(2,3)25-21(26)20-12-11-18-17-10-9-16-8-6-7-14-23(16,4)19(17)13-15-24(18,20)5/h16-20H,6-15H2,1-5H3,(H,25,26)/t16-,17+,18+,19+,20-,23+,24+/m1/s1 # SMILES : O=C([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2)NC(C)(C)C # Smarts: Unknown # Reference code: EHABUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.59721754 51.89320428 44.88680038 H 49.06991690 53.56753166 44.70767479 C 49.34469343 52.52168354 42.83622070 H 49.91603360 51.66227405 42.44968689 H 48.28753436 52.21755494 42.80425126 C 49.57309324 53.73643446 41.93215596 H 48.86648263 54.53554320 42.21577554 H 49.34928327 53.48352127 40.88491339 H 50.62396456 55.28863410 43.89461609 H 50.67855277 54.57822460 46.09611481 H 50.16435700 52.32357050 46.89725631 H 50.64260175 53.93866595 48.67739053 C 50.72414945 51.95691534 53.12499753 H 50.22861308 51.54722374 52.23236841 H 50.18375760 52.86051012 53.44226116 H 50.63562052 51.21376532 53.92714497 C 52.92727294 50.98453043 52.39367370 H 52.44495420 50.56469377 51.50002185 H 52.89643577 50.22732557 53.18890088 H 53.97532803 51.19901857 52.15638319 N 52.21510442 53.26439503 51.75671223 H 51.31687843 53.49957560 51.35070746 O 54.47047828 53.57226714 51.52838489 C 51.00230136 54.27009955 42.06377832 H 51.11480617 55.19799711 41.48113999 H 51.71508566 53.55240497 41.62453605 C 51.36849809 54.55479330 43.52603496 C 52.74003886 55.21615980 43.67462876 H 52.79563118 56.09350955 43.01095512 H 53.53157946 54.52889481 43.33247631 C 52.99868926 55.63929510 45.12046244 H 54.01073511 56.05880121 45.21945002 H 52.30012449 56.45243182 45.38878095 C 52.81462015 54.48531707 46.11435124 H 53.61681491 53.75106603 45.92504035 C 51.43904510 53.79011951 45.92231389 C 51.20449774 53.30940703 44.45262984 C 51.19248061 52.70034329 46.98528485 H 51.84506655 51.83542051 46.79438049 C 51.41124314 53.18545267 48.42782094 H 51.26927941 52.34097895 49.12148543 C 52.79653242 53.81841210 48.60456571 C 52.93177821 54.95790291 47.56369982 H 52.06124438 55.62154651 47.74155097 C 54.17145696 55.73755687 48.02222959 H 54.17191021 56.77196555 47.65641336 H 55.09158393 55.26785606 47.64325249 C 54.10568011 55.66629858 49.57130809 H 53.87702404 56.64444955 50.01327093 H 55.05334750 55.33165646 50.01075734 C 52.99602450 54.64383951 49.91880400 H 52.04730856 55.17495032 50.10574684 C 53.89518346 52.74526202 48.47784820 H 53.73892596 51.95325457 49.22309833 H 54.89830639 53.15163516 48.65195364 H 53.89406722 52.27127018 47.48935695 C 52.18323428 52.17615487 44.08080973 H 51.94971889 51.26095452 44.64106755 H 53.22710591 52.43497845 44.29534299 H 52.12939968 51.91970504 43.01603444 C 53.31991840 53.79314458 51.14787031 C 52.20162649 52.26475619 52.84666080 C 52.86227881 52.84710085 54.10843746 H 53.91056433 53.09807683 53.91390923 H 52.82033394 52.11686803 54.92819461 H 52.33978680 53.75786188 54.43068315 NAME = C12H14BrNO2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H14BrNO2/c1-6(2)12-14-11(15)8-5-9(13)7(3)4-10(8)16-12/h4-6,12H,1-3H3,(H,14,15)/t12-/m1/s1 # SMILES : CC([C@@H]1NC(=O)c2c(O1)cc(c(c2)Br)C)C # Smarts: Unknown # Reference code: EHEVIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.51404995 18.96580823 21.33948917 H 19.67728871 19.55641288 21.73746787 H 20.17758681 18.49246109 20.40836962 H 20.35388100 19.05068939 24.06034300 C 20.98588614 17.89931466 22.33571024 C 22.16926770 17.08551649 21.80219290 H 23.03324749 17.72433395 21.57224579 H 21.88432603 16.56768409 20.87693921 H 22.49401804 16.33260710 22.53004716 H 21.31960582 19.66411285 21.06632865 Br 23.06862920 19.25428812 30.19291206 C 22.48617668 19.10882116 26.07665671 C 22.84375883 19.49732650 27.37116857 C 22.56839655 18.66465707 28.44440283 C 21.94938639 17.40866084 28.27603546 C 21.65882004 16.49311976 29.42845792 H 20.99695492 16.97534970 30.16174499 H 22.58067619 16.22980548 29.96613364 H 21.18133782 15.56934247 29.08304401 C 21.59728624 17.03387857 26.97557403 H 21.10935741 16.07576835 26.79764192 C 21.84307781 17.87407092 25.88971977 C 21.26077695 18.51550021 23.70998931 N 22.40496142 19.40394636 23.71766496 O 21.47944344 17.44206174 24.64377285 H 22.63497526 19.92582756 22.87763529 C 22.89913035 19.91548216 24.89874749 H 23.35727595 20.44821742 27.50289980 O 23.65518849 20.88064657 24.94508129 NAME = C22H35IO9:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C22H35IO9/c1-20(2,3)17(25)30-11-12(31-18(26)21(4,5)6)14(16(24)28-10)29-15(23)13(11)32-19(27)22(7,8)9/h11-15H,1-10H3/t11-,12-,13+,14-,15-/m0/s1 # SMILES : COC(=O)[C@H]1O[C@H](I)[C@@H]([C@H]([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C # Smarts: Unknown # Reference code: EHORAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 140, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.76704295 44.29138512 43.93811387 H 36.52987123 43.50264832 43.90648039 H 34.79047180 43.83136692 43.73590437 H 35.75543264 44.70202078 44.95450972 C 36.09395213 44.77344723 41.48104492 H 36.22577540 45.54078723 40.71033107 H 35.15293224 44.24272245 41.28163759 H 36.91476914 44.05101937 41.38007541 H 38.37628510 49.03690690 41.03654205 C 37.40361281 50.58512722 42.71644612 C 36.64245633 51.08258476 43.94655849 C 35.76115154 52.26936763 43.53586066 H 35.20769068 52.63610986 44.41066840 H 35.03618195 51.98324036 42.76361323 H 36.36222786 53.09566063 43.13675301 C 37.66735877 51.52045844 45.01509914 H 38.32966066 52.30886488 44.63272819 C 35.77050385 49.93231875 44.49332900 H 36.38091730 49.07280443 44.79466075 H 35.04275184 49.59574172 43.74265686 H 35.21068883 50.28335764 45.37105640 C 37.38356413 46.05395897 43.23679947 C 34.95374248 46.47215755 42.96377917 H 34.89215571 46.90866855 43.96913616 H 33.97788110 46.02685448 42.72589755 H 35.14641360 47.27897372 42.24546538 O 38.19133702 49.50774098 43.03962669 O 37.35247690 51.04807067 41.59772728 O 37.82839878 46.80361858 42.17818502 O 37.97453587 45.96818494 44.29014994 H 38.29243152 50.68180435 45.34227589 H 37.13373616 51.91978720 45.88851136 C 40.38261686 44.39177943 41.08361610 C 40.71853234 43.12375915 41.87288000 C 42.00050958 43.34529743 42.70066615 H 42.84681973 43.62370051 42.05890441 H 42.26142070 42.41522959 43.22386292 H 41.86710731 44.13560712 43.44766088 C 40.91595267 41.96722524 40.88398159 H 40.02222955 41.80715102 40.26909510 H 41.12903225 41.04211211 41.43606266 H 41.75578103 42.16160037 40.20407863 C 39.53137642 42.82333899 42.81599462 H 39.36200037 43.64074134 43.52695502 H 39.74052203 41.90800067 43.38659171 H 38.60655132 42.65756567 42.24648491 C 43.60507508 45.28503398 39.30518163 H 42.85636903 44.80591090 38.66229006 H 44.21853052 44.53472547 39.81124181 H 44.23008294 45.95596907 38.70486288 O 40.38664397 45.48602517 41.90896713 O 40.12698629 44.45416889 39.90078972 O 42.94515967 46.01640185 40.36304722 C 40.28876767 49.60932248 41.73603932 H 40.15859936 50.63094108 41.37250791 C 38.94086799 48.91715837 41.97612003 C 39.11093595 47.44441418 42.30758743 H 39.46854645 47.32202547 43.33965972 C 40.06165438 46.75847509 41.33004895 H 39.56587449 46.60333610 40.36099612 C 41.35760732 47.57854993 41.12605218 H 41.96452163 47.53501014 42.04633091 C 42.15506652 47.03131951 39.94277761 I 41.38261422 49.95988657 43.68135186 O 41.06220323 48.94128715 40.81361842 O 42.06027595 47.41966653 38.80383659 NAME = C34H22S4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C34H22S4/c1-3-7-23(8-4-1)33-29-19-15-25(35-29)11-13-27-17-21-31(37-27)34(24-9-5-2-6-10-24)32-22-18-28(38-32)14-12-26-16-20-30(33)36-26/h1-22H/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,33-29-,33-30-,34-31-,34-32- # SMILES : c1ccc(cc1)[C]1c2ccc(s2)/C=C\c2ccc(s2)[C](c2sc(/C=C\c3sc1cc3)cc2)c1ccccc1 # Smarts: Unknown # Reference code: EJIGOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.11788591 38.85086008 46.79272544 H 33.62119837 38.52686427 45.87939023 H 33.34532686 40.83008499 45.35185172 S 35.11544846 40.37772209 48.62185022 C 34.28356863 40.22576790 47.08852407 C 34.62768008 37.99031782 47.74170185 H 34.58272918 36.90642472 47.67061341 C 35.22984864 38.64146614 48.84770292 C 34.78234403 35.80626738 50.56448041 H 33.96910998 36.35796676 51.03632205 C 34.78234646 34.41071960 50.56449341 H 33.96369756 33.86960673 51.03919926 C 33.82604528 42.64294976 46.23966179 C 34.11788619 45.04273954 46.79272549 H 33.62119864 45.36673517 45.87939020 H 33.34532696 43.06351462 45.35185185 S 35.11544851 43.51587902 48.62185089 C 34.28356886 43.66783188 47.08852439 C 34.62768026 45.90328215 47.74170171 H 34.58272924 46.98717514 47.67061286 C 35.22984880 45.25213484 48.84770308 C 34.78234411 48.08733248 50.56448045 H 33.96910989 47.53563350 51.03632219 C 34.78234655 49.48288020 50.56449348 H 33.96369767 50.02399307 51.03919944 S 36.53797471 40.37772209 51.29487464 C 37.36985453 40.22576790 52.82820079 C 37.02574307 37.99031782 52.17502301 H 37.07069396 36.90642472 52.24611146 C 36.42357451 38.64146614 51.06902194 C 35.82671157 38.01600181 49.95836243 C 35.82671157 36.51751141 49.95836243 C 36.87107911 35.80626738 49.35224445 H 37.68431316 36.35796676 48.88040281 C 36.87107669 34.41071960 49.35223146 H 37.68972559 33.86960673 48.87752560 C 35.82671157 33.70994251 49.95836243 H 35.82671157 32.62001680 49.95836243 C 37.82737797 41.25064986 53.67706320 C 37.53553724 38.85086008 53.12399943 H 38.03222478 38.52686427 54.03733463 H 38.30809630 40.83008499 54.56487313 S 36.53797465 43.51587902 51.29487396 C 37.36985430 43.66783188 52.82820047 C 37.02574288 45.90328215 52.17502316 H 37.07069390 46.98717514 52.24611201 C 36.42357435 45.25213484 51.06902179 C 35.82671157 45.87759884 49.95836243 C 35.82671157 47.37608866 49.95836243 C 36.87107903 48.08733248 49.35224441 H 37.68431326 47.53563350 48.88040267 C 36.87107660 49.48288020 49.35223138 H 37.68972547 50.02399307 48.87752542 C 35.82671157 50.18365739 49.95836243 H 35.82671157 51.27358313 49.95836243 C 37.82737788 42.64294976 53.67706307 C 37.53553696 45.04273954 53.12399938 H 38.03222450 45.36673517 54.03733466 H 38.30809620 43.06351462 54.56487301 NAME = C11H12N2O2S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H12N2O2S/c1-12-11(16)13(2)9-7-5-3-4-6-8(7)10(14)15-9/h3-6,9H,1-2H3,(H,12,16)/t9-/m1/s1 # SMILES : CNC(=S)N([C@@H]1OC(=O)c2c1cccc2)C # Smarts: Unknown # Reference code: VEKXAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.10893301 31.41599776 24.83014064 H 14.03960063 31.09124600 25.86822559 C 13.50853800 31.16901870 22.47634495 C 13.41657782 30.75208702 23.81384008 H 12.79425761 29.89227998 24.06187099 O 16.19527755 34.78656565 22.13765666 C 14.29429678 32.26572462 22.12317083 H 14.37706454 32.60630474 21.09158158 O 16.29213742 34.37745749 24.37103168 H 14.49050858 35.61344708 28.21217655 N 15.09718747 34.05815118 26.40100971 C 15.86205685 34.11085127 23.08045962 C 14.98070911 32.92197923 23.14362322 C 14.89404724 32.50607712 24.46825268 C 13.96973161 34.92144379 26.07563807 H 13.14686313 34.77248491 26.78865133 H 13.59489553 34.65333568 25.08246242 H 14.24899102 35.98760642 26.04583613 C 15.76218973 33.39415176 25.31367930 S 16.85306920 32.93833132 28.12762418 N 15.09231660 34.87763209 28.56117033 C 15.50225101 34.96761961 29.95077740 H 15.42662795 33.98596302 30.43411356 H 14.83612153 35.67652706 30.45632037 H 16.54285368 35.30931803 30.04650791 C 15.64483566 34.01021559 27.67433691 H 16.60987869 32.85418967 25.77042013 NAME = C28H25ClN2O6:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C28H25ClN2O6/c1-4-37-27(33)23-21(17-12-14-18(29)15-13-17)22(26(32)35-2)24(28(34)36-3)31(25(23)30)20-11-7-9-16-8-5-6-10-19(16)20/h5-15,21H,4,30H2,1-3H3/t21-/m1/s1 # SMILES : CCOC(=O)C1=C(N)N(C(=C([C@H]1c1ccc(cc1)Cl)C(=O)OC)C(=O)OC)c1cccc2c1cccc2 # Smarts: Unknown # Reference code: ELUYAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.71786795 30.33550735 29.15990864 H 27.46168650 30.27247439 28.10482097 C 26.78418239 30.78270896 30.06854527 H 25.79470179 31.07902568 29.72088660 C 27.09544727 30.85110875 31.44586081 C 29.32462985 29.99406698 30.99048800 C 30.60667624 29.57563959 31.42971055 C 31.54823952 29.11393306 30.53642788 H 32.52740333 28.78802478 30.88540056 C 31.24875972 29.06074543 29.15739837 H 31.98197159 28.68387480 28.44484215 C 30.01223942 29.47020999 28.69685053 C 29.15374507 28.29878048 26.71167628 C 29.13209401 27.10001210 27.63386331 C 30.38013745 25.28280064 28.45086510 H 30.29021807 25.60328264 29.49639194 H 31.36162520 24.83972463 28.26338188 H 29.58093029 24.56689721 28.22323792 C 28.66183295 28.32273999 25.44496985 C 28.23205094 27.12256595 24.71082672 C 27.85544505 24.78778099 24.78259821 H 26.81702419 24.88980520 24.44374637 H 27.93762593 23.99061313 25.52722454 H 28.49383986 24.57325862 23.91623090 C 28.55676335 29.65279320 24.71580127 H 28.65714516 29.44163140 23.64444327 C 29.68832483 30.55132194 25.15161728 C 30.13819876 30.49027012 26.45904949 C 26.97400865 31.38487970 25.75408196 H 27.83137099 31.85443804 26.23558524 C 25.70417630 31.92292281 25.96933355 H 25.56920367 32.78558677 26.61985086 C 24.60718926 31.34769642 25.33340406 C 24.77055387 30.25609717 24.47986356 H 23.90683891 29.82629121 23.97529364 C 26.04496024 29.73064609 24.27980307 H 26.17350559 28.88003747 23.61083819 C 27.16635621 30.27658984 24.92245149 N 29.72582676 29.43357170 27.28434389 N 30.94809307 31.42155946 27.01829009 O 28.21167083 26.83794626 28.37489223 O 30.29794385 26.42155153 27.56822735 O 27.85978897 27.12782279 23.54654996 O 28.29136503 25.98171687 25.45287597 H 31.47187578 31.19386734 27.85355377 H 31.30987270 32.09583839 26.32975496 H 26.34553194 31.20678031 32.15205110 C 28.33777962 30.46186461 31.89610395 H 28.58018875 30.50402913 32.95873513 H 30.83541386 29.62130631 32.49530203 C 29.32938204 32.31118091 20.80858728 H 29.49881150 31.31179612 20.38754230 H 29.63750866 33.05503110 20.06172176 H 28.25349462 32.43084400 20.98944269 C 30.21519720 31.57247415 24.27436308 C 30.11986413 32.50772096 22.08490275 H 29.95963166 33.50347263 22.52237984 Cl 23.01271840 32.00747420 25.59599576 O 31.05260671 32.43907151 24.57148177 O 29.67296104 31.50570209 23.02575459 H 31.20142310 32.38963215 21.92317388 NAME = C23H33NO5S:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C23H33NO5S/c1-21(2,3)14-7-8-17(29-6)16(11-14)19(25)20(26)24-18-12-15-9-10-23(18,22(15,4)5)13-30(24,27)28/h7-8,11,15,18-19,25H,9-10,12-13H2,1-6H3/t15-,18-,19+,23-/m1/s1 # SMILES : COc1ccc(cc1[C@@H](C(=O)N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C)O)C(C)(C)C # Smarts: Unknown # Reference code: EREVOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.05104123 35.62218422 26.50988032 C 28.83976648 40.05651112 22.80408216 C 27.34047136 40.14188743 23.10504645 C 25.48212094 36.69486715 23.62261652 C 24.83256255 37.73897666 24.50828752 C 23.28858688 37.79562399 24.49365979 C 22.97159721 38.76680738 25.67122894 C 24.36815185 39.08745413 26.25469487 C 25.08557074 40.03793843 25.27502125 C 25.28762347 39.14418705 24.02185605 C 25.14783353 37.75524910 26.05561471 C 26.62619910 37.83546130 26.46992399 C 24.55000057 36.55525739 26.80667170 H 28.49238119 41.86507933 22.26830954 H 29.05478190 39.19136615 22.16084528 H 24.89080134 36.47245704 22.72570752 H 22.91948408 38.16187107 23.52657707 H 22.85017187 36.80203893 24.64990493 H 22.31842235 38.29477849 26.41547583 H 22.46134709 39.67740622 25.33155545 H 24.34478744 39.46073645 27.28653714 H 24.49839083 40.93122125 25.03471336 H 26.04697051 40.37902306 25.67241975 H 24.66180375 39.49023559 23.18475402 H 26.68166783 38.00185381 27.55516413 H 27.20036737 38.62926513 25.98525180 H 27.14785388 36.89311273 26.25938090 H 23.47428771 36.41641411 26.65618916 H 24.71803213 36.67526871 27.88560489 N 26.67004342 39.01326635 23.54241480 O 29.22447005 41.23296407 22.11090256 O 26.76800713 41.23003454 23.06715988 O 27.07033163 37.37858533 21.55675512 O 28.16971197 36.86903537 23.74170232 S 27.04140874 37.39606983 23.00575347 C 29.89494408 40.52271500 26.47589840 C 30.84757694 39.50537153 26.58223171 C 31.18796260 38.69702223 25.49503783 C 30.57038650 38.88369223 24.25535005 C 29.57942185 39.87632175 24.12653835 C 29.27665969 40.67568563 25.22594957 C 29.52208531 41.45314597 27.63880201 C 30.24785807 41.07508781 28.94041870 C 29.91052169 42.90201839 27.26761728 C 28.00144566 41.38227886 27.90111503 C 31.66003405 36.99872295 23.27478782 H 31.35510418 39.32395595 27.52801943 H 31.94412078 37.92572486 25.62593191 H 28.51912083 41.45039208 25.09264500 H 31.33926817 41.15068893 28.83924265 H 30.98972141 42.97889559 27.07850093 H 29.38994204 43.24190369 26.36269951 H 27.72481818 42.03913932 28.73846719 H 27.69468692 40.35830936 28.15347564 H 27.42007313 41.70262931 27.02655851 H 32.68896474 37.23932035 23.58720763 H 31.68486117 36.53648308 22.28308007 H 31.20710267 36.29815646 23.99311562 O 30.86527099 38.16963967 23.13349052 H 30.00271185 40.05397767 29.26496635 H 29.94508115 41.75956543 29.74470491 H 29.65410178 43.59329954 28.08375601 NAME = C27H28N2O9:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C27H28N2O9/c1-26(2)10-8-20-22(35-5)21-9-11-27(3,4)38-24(21)19(23(20)37-26)7-6-12-36-25(30)16-13-17(28(31)32)15-18(14-16)29(33)34/h8-11,13-15H,6-7,12H2,1-5H3 # SMILES : COc1c2C=CC(Oc2c(c2c1C=CC(O2)(C)C)CCCOC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(C)C # Smarts: Unknown # Reference code: ERSTNA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.99193251 30.25490955 39.20516099 H 29.01638709 30.32464085 38.72887249 C 30.79430560 29.13476122 39.02180808 N 30.29425319 28.01867191 38.17170619 O 29.17267553 28.14320645 37.68446367 O 31.03934835 27.05198551 38.01906578 C 32.05537934 29.01642163 39.59514209 H 32.67280492 28.13805138 39.42859788 C 31.72013271 31.20819228 40.60815079 H 32.10378669 32.01101775 41.23045068 C 32.49258239 30.07332412 40.38427846 N 33.84927940 29.99888675 40.98843409 O 34.21642632 30.95833426 41.66678392 O 34.51395094 28.98973786 40.76116951 C 35.64877352 39.73228472 38.42510710 H 36.13188890 38.96923352 39.05656487 H 35.01158674 40.37139656 39.05746046 H 36.41632607 40.34595191 37.94076770 O 34.89023277 39.12554513 37.37165528 C 33.86551911 38.31047449 37.81796526 C 32.59408439 38.86420993 38.03024539 C 32.26152790 40.25073712 37.77169441 H 32.97619770 40.85969310 37.21880184 C 31.07857311 40.74609523 38.17235567 H 30.78528432 41.77468594 37.96119389 C 30.11995651 39.89453749 38.96824845 C 30.37314897 40.04780817 40.47618341 H 29.66802548 39.43043922 41.05012128 H 30.24574582 41.09582459 40.77832482 H 31.39822692 39.74500244 40.72613428 C 28.66640526 40.19550888 38.61303084 H 28.41518166 41.22886814 38.88532616 H 27.99252319 39.52029266 39.15569751 H 28.50045601 40.06725813 37.53661415 O 30.29010647 38.47628936 38.62480053 C 31.55549299 38.00157091 38.44329850 C 31.74321011 36.62426928 38.61662604 C 30.62708315 35.72964846 39.08399892 H 30.83884435 34.70611350 38.75175149 C 30.47707875 35.75781814 40.61665321 H 30.10794160 36.74539297 40.93271677 C 29.52827569 34.70332867 41.16110381 H 28.56283528 34.69069512 40.63977044 O 30.15014924 33.39173743 41.02145268 C 29.59744307 32.51779013 40.15603216 O 28.55380368 32.67406962 39.55496446 C 34.10951338 36.94075424 37.99293852 C 35.38190253 36.30448494 37.71588844 H 36.14386070 36.87961553 37.19082535 C 35.59068127 35.02646416 38.07317340 C 34.53744516 34.25099945 38.82500098 C 34.74839052 34.35844587 40.34218008 H 33.97600128 33.79329145 40.88047674 H 34.70982827 35.40896708 40.65854362 C 34.48072561 32.79543234 38.36606814 H 33.62324938 32.29168975 38.82748478 H 34.37217978 32.73933505 37.27621146 O 33.19792932 34.77372003 38.52195025 C 33.03246936 36.12101008 38.39559935 H 29.68007234 36.03628487 38.62013597 H 31.46296675 35.62546060 41.08800253 H 29.36119166 34.82961971 42.23825372 H 36.52900145 34.51602242 37.85461779 H 35.72916798 33.95271629 40.62247437 H 35.39592347 32.26486521 38.65838557 NAME = C27H28O6S2:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C27H28O6S2/c1-19(2)21-15-17-22(18-16-21)25(20(3)26(28)33-4)27(34(29,30)23-11-7-5-8-12-23)35(31,32)24-13-9-6-10-14-24/h5-19,25,27H,3H2,1-2,4H3/t25-/m0/s1 # SMILES : COC(=O)C(=C)[C@H](C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C)C # Smarts: Unknown # Reference code: EXAGAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.95985882 39.32796064 36.96887039 C 25.98564380 39.93219378 36.71921988 C 26.63634752 38.19836167 35.26446696 H 26.52666593 37.42094568 36.03087360 H 27.48600672 37.97918641 34.61196977 H 25.70802276 38.25971041 34.68331757 H 23.80278725 39.44347916 42.00441190 H 25.05687118 39.21431663 43.95713901 S 24.38704746 43.79797330 36.45683009 S 24.17834873 44.22060076 39.45361427 O 24.66253230 42.67732265 35.57243485 O 23.02506291 44.24993619 36.64704685 O 24.16372523 45.62342317 39.06653748 O 22.95225902 43.49061642 39.70899189 C 25.14276365 43.34209463 38.13645355 H 26.12040359 43.84109692 38.14887955 C 25.40953054 45.16741011 35.92656899 C 25.00848770 46.47443716 36.20529238 H 24.08693278 46.65007714 36.75547359 C 25.81638105 47.52706706 35.77524077 H 25.51655563 48.55393578 35.98190219 C 27.00192550 47.26749678 35.08387776 H 27.62767237 48.09554137 34.75091227 C 26.58723266 44.88995927 35.22807186 C 25.20632565 44.13127475 40.91931099 C 24.69018612 43.50290933 42.05045306 H 23.71745931 43.01940148 41.99670412 C 25.25533974 41.80712494 38.23859201 H 24.30286316 41.38638019 37.89076809 C 26.33588694 41.26173906 37.31308519 C 25.47875186 41.23654331 39.64119958 C 24.43799849 40.55393531 40.27677445 H 23.46930442 40.47998282 39.78385561 C 24.62959290 39.97577485 41.52992070 C 25.44351221 43.50074757 43.22291151 H 25.04689035 43.01495389 44.11363446 C 26.05963488 39.33759742 43.51524199 H 26.93359070 39.59643286 45.48988728 C 26.63509820 37.92839189 43.27767165 H 25.99800641 37.34953992 42.59645799 H 26.72151060 37.37448404 44.22324581 H 27.63608667 37.98968989 42.82658941 C 27.38644603 45.95262601 34.80849292 H 28.30467174 45.75390625 34.25636561 H 26.85304226 43.85750313 35.00544320 C 27.20421942 44.73698038 42.11138278 H 28.18027453 45.22060616 42.13934481 C 26.45062234 44.76686975 40.94043656 H 26.81805424 45.29294996 40.05960678 C 27.52350439 41.83601093 37.07864438 H 28.26079158 41.35179968 36.44340498 H 27.79735739 42.80354096 37.49996900 C 25.86282412 40.05134465 42.18878636 C 26.90048291 40.74063585 41.54708073 H 27.87562798 40.82958007 42.02585048 C 26.71363047 41.31628550 40.29400750 H 27.55041384 41.82882701 39.82005927 C 26.70121345 44.10346020 43.25124453 H 27.29257567 44.08475339 44.16654391 C 26.91706230 40.11572621 44.52199903 H 26.52964003 41.12906986 44.68591787 H 27.96006955 40.20690306 44.18696275 NAME = C8H11ClN4S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3/b10-5+ # SMILES : CSc1nc(/N=C/N(C)C)cc(n1)Cl # Smarts: Unknown # Reference code: VENJII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.39926579 5.01207376 13.23158984 S 7.88466848 3.31726374 13.20417355 C 7.59461151 2.82582601 14.91969387 N 6.96556132 5.56260873 14.36109446 C 6.60968017 6.87017076 14.30476569 N 6.14913801 7.53789265 15.42353580 C 5.99198079 6.84912953 16.51597390 C 6.70606652 7.58828338 13.09988025 C 7.17812721 6.87893778 12.00124107 Cl 7.32712181 7.69952636 10.46613028 H 7.88710149 1.77066784 14.97735375 H 6.53689132 2.93072147 15.18434550 H 8.20867792 3.41824467 15.60637122 H 6.19325715 5.77042544 16.56736052 H 6.42410036 8.63515238 13.04918015 C 5.38993063 6.60116060 18.86271995 H 5.65237464 5.55909531 18.65013683 N 5.56878182 7.40325312 17.66902011 H 5.44908677 9.27943958 16.78924464 C 5.26845445 8.82190562 17.76585444 H 5.91015570 9.29720973 18.52281025 H 4.21765972 8.97093820 18.05630392 H 4.34427287 6.63841691 19.20594674 H 6.03193224 6.96700251 19.67900876 NAME = C14H14N2O6S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H14N2O6S/c1-21-11-5-8-14(22-2)13(9-11)15-23(19,20)12-6-3-10(4-7-12)16(17)18/h3-9,15H,1-2H3 # SMILES : COc1ccc(cc1NS(=O)(=O)c1ccc(cc1)N(=O)=O)OC # Smarts: Unknown # Reference code: POXBEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 28.09276217 27.38567416 36.50153071 N 28.11525411 27.80268252 38.14103674 H 27.61665027 27.07325229 38.65521431 O 29.28462861 26.01576206 39.76862984 O 26.76205301 26.87436335 36.26174383 O 28.64592796 28.49376521 35.76007287 H 29.26833349 24.09015633 40.37755394 N 32.03185464 22.85086736 36.71000182 O 33.22990958 23.13777664 36.68324317 O 31.58013357 21.71193833 36.84181395 C 28.78512799 24.71740646 36.54738472 C 29.69542849 23.66944785 36.62655589 H 29.37226696 22.63592977 36.72478558 C 31.05826755 23.96261146 36.58521853 O 31.73551210 30.87352809 38.74401369 C 29.35928923 28.13449967 38.75063566 C 29.97228491 29.35398267 38.49757130 H 29.49204118 30.07647383 37.84136123 C 31.21769855 29.65040582 39.06915141 C 31.83081649 28.71908819 39.91205320 H 32.79321279 28.92548134 40.37405806 C 31.20473534 27.49427550 40.17915709 H 31.70214092 26.78273188 40.83478142 C 29.97653014 27.18792281 39.60211974 C 32.99046313 31.23072300 39.31197570 H 32.94292113 31.26277331 40.41253225 H 33.21504857 32.23172605 38.93124542 H 33.78862623 30.53698455 39.00151573 C 29.94754606 24.94610282 40.43631998 H 30.89629265 24.69592851 39.93617255 H 30.13997783 25.18459631 41.49396914 C 29.25615275 26.02692053 36.41534573 C 31.53849934 25.26171032 36.43785197 H 32.61096687 25.43638079 36.40063495 C 30.62465588 26.30761657 36.34573652 H 30.96456452 27.33398473 36.22484416 NAME = C9H15NO4:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C9H15NO4/c1-5-14-9(12)8(6-7(2)11)10(3)13-4/h6H,5H2,1-4H3/b8-6+ # SMILES : CCOC(=O)/C(=C\C(=O)C)/N(OC)C # Smarts: Unknown # Reference code: VENROW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.33681389 34.12217135 27.54145456 H 34.29035888 35.55780755 27.62381408 H 34.61746042 34.58527164 29.92879682 O 37.48083604 32.10794986 31.54660372 C 36.74895205 31.74426239 32.73028816 H 36.27828211 32.62784839 33.18075679 H 35.98561766 31.04147181 32.37767829 H 37.39792654 31.24030112 33.46341615 C 39.80902627 32.31180870 32.03664436 H 39.63950995 31.38476594 32.59380924 H 40.26934308 32.07135134 31.06366334 H 36.04965399 35.75258750 27.44962007 C 40.59586463 37.17856439 30.24484492 H 40.34541926 38.19196092 29.91735469 H 41.26875616 37.23193430 31.11355782 H 41.14311633 36.65807602 29.44531845 C 39.32269175 36.42859729 30.60187244 O 38.22129475 36.97692334 30.50920906 C 39.49663023 35.04933976 31.04910087 H 40.51273246 34.68633326 31.19902131 C 38.43494757 34.22536869 31.30483692 C 36.99879929 34.66639152 31.07613782 O 36.23941647 34.93187868 31.98463758 O 36.69562088 34.64187408 29.77069037 C 35.39104110 35.18540544 29.42913566 H 35.34276269 36.20809052 29.82772313 N 38.53931202 32.99517394 31.88714493 H 40.49056382 32.94434430 32.61783143 NAME = C25H34O5:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C25H34O5/c1-13(2)15-12-25-10-7-16-23(3,8-6-9-24(16,4)22(28)29-5)17(25)11-14(15)18-19(25)21(27)30-20(18)26/h12-14,16-19H,6-11H2,1-5H3/t14-,16+,17+,18+,19-,23-,24+,25-/m0/s1 # SMILES : COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@]13[C@@H]2C[C@@H](C(=C1)C(C)C)[C@@H]1[C@H]3C(=O)OC1=O)C # Smarts: Unknown # Reference code: FADLIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.86884304 43.35303818 48.82487347 H 45.41462375 43.04108717 47.88040527 H 45.19273862 44.01529534 49.37976341 H 46.10312549 42.48226897 49.44923523 O 47.46405690 44.37051128 50.65837745 O 47.07443265 44.05371575 48.45741967 C 47.41291845 48.66921814 50.09781032 H 47.03825460 48.24257198 51.04234339 H 46.58783109 49.27033592 49.69325533 C 47.12882568 51.38169036 51.53252192 O 45.97141715 51.12176488 51.35824271 C 51.33613807 46.71447109 50.45350058 H 52.28245820 47.27634163 50.46794351 H 51.06302328 46.53853887 51.50815316 C 51.54568464 45.36007646 49.77337428 H 51.94037215 45.49504311 48.75445165 H 52.31871192 44.79556347 50.31548746 C 50.25549939 44.54087917 49.74879128 H 49.95709317 44.31144428 50.78254088 H 50.41984643 43.57691027 49.24307230 C 49.07333055 45.28107024 49.06427037 C 48.93024793 46.70308264 49.70839926 H 48.67761770 46.47498982 50.75930235 C 47.75432733 47.51439649 49.15718266 C 50.22357188 47.56925940 49.79681482 H 51.21633317 47.29043888 47.86195839 C 49.23483478 45.27236348 47.53600376 H 50.20490483 45.68224961 47.23863563 H 48.45682355 45.85730417 47.03197062 H 49.17646525 44.24766536 47.15049559 C 47.80065820 44.52899184 49.50029626 H 47.97053209 47.88953071 48.14545317 C 48.60970955 49.57739181 50.41062930 C 49.88702879 48.73830138 50.78607169 H 49.63587017 48.23079540 51.73377822 C 51.06850944 49.70463515 51.05522416 H 51.47910476 49.54267660 52.06225828 H 51.89394353 49.52940405 50.35391427 C 50.60976087 51.16933057 50.91101679 H 51.43735320 51.86536418 51.09719306 C 49.49896122 51.39372028 51.96934224 H 49.91977649 51.26582235 52.97746821 C 48.32216945 50.45225220 51.69050896 H 48.10533639 49.77327878 52.52804946 C 48.95931108 50.54676436 49.30652371 H 48.37448386 50.56052987 48.38664925 C 49.99061642 51.37532965 49.54485773 C 50.54676775 52.42964946 48.62160343 H 50.63862634 53.35375223 49.22100310 C 51.96635050 52.04358701 48.15875267 H 52.63639762 51.84139324 49.00534748 H 52.41512214 52.85365396 47.56801084 H 51.93409507 51.14200738 47.53064256 C 49.64549919 52.73362566 47.42348462 H 50.07281912 53.54588412 46.82068822 H 48.64132948 53.04270221 47.74232036 H 49.54078633 51.85853227 46.76524514 C 50.72419284 48.08470237 48.43269008 H 49.92328650 48.49160113 47.80667531 H 51.46376367 48.88406813 48.55920188 C 48.91839165 52.79138274 51.87728800 O 47.54854294 52.71683485 51.63110077 O 49.47787470 53.84872076 51.97630731 NAME = C15H15NO3(3):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H15NO3/c16-14(18)10-8-11-12(17)6-7-15(11,19)13(10)9-4-2-1-3-5-9/h1-5,11,19H,6-8H2,(H2,16,18)/t11-,15-/m0/s1 # SMILES : O=C1CC[C@@]2([C@H]1CC(=C2c1ccccc1)C(=O)N)O # Smarts: Unknown # Reference code: FAFSUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 38.01896813 42.71822600 47.85264335 C 36.67948594 44.68176866 48.42355974 C 37.98319960 43.43338669 51.04896312 C 36.78203407 43.30419505 47.84402169 H 36.99543337 43.00288822 50.88352356 H 38.07063691 41.74892492 47.56170887 H 35.90492516 45.89699415 46.80552673 O 33.40277273 46.65166651 49.67829074 O 38.07495181 47.55929178 49.09191441 C 37.37903214 45.24248285 49.44160634 C 35.65045131 45.62062424 47.84098162 C 34.59293997 46.72781918 49.89304627 C 35.25594853 46.74046920 51.26918939 C 36.69697400 47.18789620 51.02102594 C 37.01196023 46.72584548 49.58973840 C 35.68164396 46.81283777 48.80700403 H 34.65935458 45.14919285 47.79207241 H 35.21211090 45.70534887 51.64883807 H 34.68979129 47.35990404 51.97479120 H 37.41652056 46.79255377 51.74789675 H 36.77532409 48.28417233 51.03896984 H 35.57263062 47.78501194 48.30300846 C 38.34478151 44.60329816 50.35427573 C 39.61052113 45.16566773 50.60443639 C 40.49098752 44.55997040 51.50030429 C 40.12451326 43.39216475 52.17169145 C 38.86484451 42.83347017 51.94558225 H 41.46993375 45.00602514 51.67577749 H 40.81413260 42.92339687 52.87327516 H 38.56332612 41.92974459 52.47508397 H 38.76989011 43.08852914 48.42251719 H 39.89573966 46.08332120 50.09249939 H 38.30068664 47.24232519 48.20163706 NAME = C32H29NO:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C32H29NO/c1-32(2,22-29(34)25-12-6-3-7-13-25)31(28-20-18-24(23-33)19-21-28)30(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21,30-31H,22H2,1-2H3/t31-/m0/s1 # SMILES : N#Cc1ccc(cc1)[C@H](C(CC(=O)c1ccccc1)(C)C)C(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: FAHYIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.67413329 55.26361263 49.96051652 C 37.92963132 53.81524851 49.57639246 C 35.49094737 57.34364207 51.10439164 O 36.98862822 57.47801834 47.89895482 C 35.58048451 59.24158709 52.60363471 C 37.06553906 57.36079170 52.92055566 C 37.06171715 59.61042716 48.92156625 C 37.47270050 53.34250366 48.33716613 C 36.60066218 58.61526312 53.31958228 C 36.53051733 56.71089732 51.80087719 C 33.98184636 52.38201407 52.19571546 C 37.06287502 55.33994919 51.39818296 C 37.68258496 52.03027887 47.93378251 C 35.02487965 58.59668930 51.49785290 C 34.98506783 52.64370043 53.12902688 C 36.07620649 62.22209360 49.19609596 C 35.99460930 60.05795823 48.12720355 C 37.63338155 60.49320581 49.85026589 C 33.97558209 53.07578884 50.98463209 C 35.50233758 61.35122758 48.26456034 C 35.97673282 54.29291252 51.63668847 C 34.96247552 54.02115850 50.70871343 C 35.96958948 53.59060731 52.84737508 C 37.14465140 61.79148312 49.98408246 H 36.92267103 55.63383565 49.25126759 H 35.04514569 56.86446559 50.23370595 H 35.22082372 60.22555402 52.90279996 H 36.94075287 54.02705241 47.67574783 H 37.03758965 59.10201110 54.19183813 H 33.21329265 51.63907810 52.40739448 H 37.31952091 51.68157504 46.96832367 H 34.23312668 59.07973381 50.92570923 H 35.00538831 52.10613719 54.07716925 H 35.69061964 63.23576956 49.30639457 H 35.56088162 59.36061620 47.41141136 H 33.20068447 52.87506043 50.24466566 H 34.66881492 61.68555470 47.64677156 H 34.94324123 54.53805248 49.74941476 H 36.75304874 53.78972289 53.58120875 N 38.76581846 48.68494890 48.05481515 C 38.59779999 52.91034685 50.41571951 C 38.36418558 51.14079818 48.78122346 C 38.59916836 57.68172226 49.68800105 C 38.81850588 51.59348311 50.03103084 C 38.95110798 56.17253970 49.69869638 C 38.58430351 49.78885514 48.38161397 C 40.03044001 55.98296712 50.78086691 C 39.58722237 55.81189407 48.33886245 H 38.93878023 53.22636748 51.40039008 H 38.36220983 58.02565616 50.70289809 H 39.51763108 58.23124166 49.41153825 H 37.86423851 56.87718603 53.48590720 H 39.33478306 50.90280199 50.69580867 H 37.86266181 55.10650624 52.11604700 H 38.45486558 60.17051714 50.48704052 H 37.59472654 62.46734330 50.71098422 H 39.68787691 56.28911088 51.77797677 H 40.91113639 56.59465787 50.53868980 H 40.00705402 54.79874049 48.34584848 H 40.40970542 56.50970281 48.12518163 H 40.36955678 54.94053484 50.83471541 H 38.86575406 55.88441909 47.51763762 NAME = C27H33N3O3P3S3:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C27H33N3O3P3S3/c1-22(31)37-19-34(25-13-7-4-8-14-25)28-35(20-38-23(2)32,26-15-9-5-10-16-26)30-36(29-34,21-39-24(3)33)27-17-11-6-12-18-27/h4-18,34-36H,19-21H2,1-3H3 # SMILES : CC(=O)SC[P@@]1([N][P@](CSC(=O)C)([N][P@@]([N]1)(CSC(=O)C)c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: FAKLAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 137, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 3.32080888 8.05800684 26.90073215 C 5.38361583 8.13604286 28.94081627 H 5.38764537 8.07048357 27.84182554 H 6.13968253 7.46333957 29.36318816 C 2.81634223 7.78621166 27.96917350 C 1.34360528 7.52638823 28.17571583 H 0.77484912 8.33633805 27.70106081 H 1.07486199 7.46386306 29.23646833 H 1.07422616 6.58853477 27.67076792 P 3.67327574 11.79637026 29.44436333 S 2.21445273 10.38255877 33.67543199 S 0.69842132 12.45625820 29.47661871 O 1.00921352 9.39737122 31.50932918 O 1.01385521 13.15482306 26.92051253 C 3.58731167 9.62205162 32.78459809 H 3.14617726 8.95098662 32.03059681 C 1.97824880 11.30589805 28.92816814 H 1.92978222 11.24204309 27.83155300 H 1.77003870 10.33140101 29.38557359 C 0.88393948 10.05532344 32.52651480 C -0.41529041 10.69051472 32.95468569 H -0.65817749 11.48798222 32.23827571 H -0.36024536 11.11926857 33.96190228 H -1.21564515 9.94131723 32.90865982 C 0.48217552 13.42391054 27.97763239 C -0.41001784 14.62179875 28.19299853 H 0.23162936 15.51312718 28.24949750 H -0.98970091 14.55003371 29.12082451 H -1.08084358 14.73762020 27.33343353 C 9.77561065 10.38324967 29.23841686 H 10.62169845 10.38547080 29.92586982 H 8.30828943 9.99819988 30.78689156 H 4.69897355 15.14251418 25.95931358 P 5.71620270 9.86960186 29.46057050 P 4.65608027 10.81549492 31.87155214 N 4.68724340 10.81583380 28.66773562 N 5.73788722 9.92269179 31.07334767 N 3.72187494 11.83538546 31.05516529 H 4.19386886 9.03735185 33.48686378 C 7.39676098 10.16870586 28.84553953 C 7.60467251 10.39958810 27.47805315 H 6.75167773 10.42595433 26.79922400 C 8.89444842 10.61872065 26.99703003 H 9.05306546 10.80379047 25.93457947 C 9.98057104 10.60953295 27.87621858 H 10.98794993 10.78526990 27.49839757 C 8.48638822 10.16076769 29.72411264 C 5.51625173 11.74210387 33.17043157 C 4.99843343 12.96176559 33.62324807 H 4.09575979 13.35924485 33.16073613 C 5.64752808 13.65921071 34.64247787 H 5.24548810 14.61112833 34.98965874 C 6.81278010 13.14264791 35.21227854 H 7.32080448 13.69082450 36.00589607 C 7.33238282 11.92674345 34.76131437 H 8.24694337 11.52720513 35.19989709 C 6.68577193 11.22591235 33.74390179 H 7.09289379 10.28418752 33.37481974 C 3.88636873 13.48524175 28.82275653 C 3.62175443 14.58415684 29.64926092 H 3.33126779 14.41175730 30.68479774 C 3.74183968 15.87983917 29.14609345 H 3.54005782 16.73432454 29.79258404 C 4.12646443 16.08105115 27.81858838 H 4.22167315 17.09394705 27.42649225 C 4.39586043 14.98612054 26.99442859 C 4.27399939 13.69026796 27.49284886 H 4.48167007 12.83093743 26.85597190 NAME = C30H31NO7:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C30H31NO7/c1-30(2)37-27-26(34-18-19-10-6-4-7-11-19)24(36-29(27)38-30)23-25(35-22-12-8-5-9-13-22)28(32)31(23)20-14-16-21(33-3)17-15-20/h4-17,23-27,29H,18H2,1-3H3/t23-,24-,25+,26+,27-,29-/m1/s1 # SMILES : COc1ccc(cc1)N1C(=O)[C@H]([C@H]1[C@H]1O[C@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)Oc1ccccc1 # Smarts: Unknown # Reference code: FALJAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.29779185 60.48027831 39.72769219 O 36.35649159 60.82019689 37.44832538 C 38.73771545 61.24079134 37.37404465 C 37.39050877 61.62622154 37.99996632 C 37.50534675 61.15428823 39.46242596 C 35.55812563 60.26138298 38.50911773 C 34.22751071 61.00201095 38.61294656 C 35.39848929 58.76911651 38.25558235 H 38.55407803 59.13589459 37.81964087 H 38.64265947 60.99190023 36.30876739 H 37.17088895 62.70171780 37.90216385 H 37.62925547 61.93508332 40.22287641 H 33.64924075 60.62686743 39.46643431 H 33.63988498 60.86036757 37.69736126 H 34.40602265 62.07476524 38.75752678 H 34.79631413 58.31215271 39.05021268 H 36.38178901 58.28543720 38.23835280 H 34.90044738 58.59851996 37.29308103 H 38.76550971 63.60370374 36.26559598 H 38.75133592 62.87007540 34.02070012 H 38.60639244 59.20463847 33.89057419 N 41.01960036 58.41120704 38.84593725 O 42.03824380 56.78822799 37.42176625 O 40.17309533 59.01129521 35.86377970 O 39.69695796 62.27355411 37.59667941 C 41.50928835 57.85294977 37.67496287 C 41.15586737 59.12822526 36.87415644 C 40.59789085 59.69024937 38.21838989 C 39.11003811 60.00415271 38.20986262 C 39.77189396 63.23597998 36.53315233 C 40.47330895 62.70632401 35.30612624 C 39.80135823 62.57860830 34.08684031 C 40.45825598 62.08030687 32.95941373 C 41.79502037 61.69777360 33.04335464 C 42.47545270 61.81969902 34.25757751 C 41.82046946 62.32437064 35.37862349 C 40.57252730 58.69388403 34.58839121 C 39.59486685 58.85168546 33.59954997 C 39.90540107 58.57714923 32.27211289 C 41.18810676 58.14825576 31.91803351 C 42.14817297 57.97471154 32.91427204 C 41.84962855 58.23438179 34.25378186 C 41.17237538 58.03412204 40.19244819 C 40.85986263 58.92569363 41.23137117 C 41.66730423 56.76089381 40.50751106 H 42.03459356 59.67671860 36.50398722 H 41.15863079 60.55397224 38.60007395 H 40.32905748 64.07818788 36.96629822 H 39.91848876 61.97082171 32.01942120 H 42.30038274 61.28233791 32.17272642 H 43.52031408 61.51722255 34.32776728 H 42.35318634 62.42267488 36.32610326 H 39.14045359 58.70625337 31.50615233 H 41.43003584 57.93557899 30.87743313 H 43.14434486 57.61520361 32.65591556 H 42.59416484 58.04232081 35.02336634 H 40.44072198 59.90255623 41.00275889 H 41.91104882 56.06762549 39.70586228 O 41.69277000 57.01213350 44.20564982 C 41.04886494 58.55031355 42.55339786 C 41.54822606 57.27996722 42.87111541 C 41.85457016 56.38606643 41.83768581 C 42.18912877 55.72996973 44.57192858 H 40.80398773 59.23495164 43.36435784 H 42.23967998 55.39111525 42.04977989 H 42.22498043 55.72543434 45.66589709 H 43.20268635 55.55816185 44.17482008 H 41.52249157 54.92298135 44.22723739 NAME = C32H30:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C32H30/c1-4-10-21(11-5-1)26-19-28(26)30-31(23-14-8-3-9-15-23)24-16-17-25(18-24)32(30,31)29-20-27(29)22-12-6-2-7-13-22/h1-17,24-30H,18-20H2/t24-,25+,26+,27+,28-,29-,30+,31+,32+/m1/s1 # SMILES : c1ccc(cc1)[C@@H]1C[C@H]1[C@@H]1[C@@]2([C@@]1(c1ccccc1)[C@H]1C[C@@H]2C=C1)[C@@H]1C[C@H]1c1ccccc1 # Smarts: Unknown # Reference code: FALMUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.93559550 33.34381762 39.49441609 C 33.40417462 32.10144469 39.84330270 C 33.69029468 31.53881079 41.08801609 C 33.16759877 30.29109440 44.43098097 C 33.68703581 31.75409631 44.45016819 H 32.76950315 31.56146901 39.13999548 H 33.27648387 30.56239833 41.34048213 H 32.83565966 29.95606993 43.43960292 H 32.38316979 30.10131782 45.17624905 H 32.97425909 32.55087455 44.21692331 C 37.00953020 28.46092176 42.51990194 C 35.63810978 27.81549286 42.51127126 C 37.94319575 28.47521084 41.36835827 C 37.50649558 28.54292084 40.03442857 C 38.41809946 28.65214817 38.98556569 C 39.79050545 28.69129262 39.24111615 C 40.24054939 28.60838059 40.55974236 C 39.32630753 28.49915425 41.60705846 H 37.50830305 28.44659275 43.49020562 H 35.31211846 27.31736418 41.59835181 H 35.32732493 27.31244781 43.42573364 H 36.43995143 28.52554456 39.80466245 H 38.05228646 28.71178271 37.96025073 H 40.50149266 28.78233664 38.42037231 H 39.56336379 32.86165066 38.37730798 C 36.27266584 31.48229049 43.80420072 C 34.82952354 31.63539759 43.35383158 C 35.40385767 30.24185697 43.61487117 C 35.74510619 29.31282618 42.48765205 C 37.40024613 31.69733318 42.85097177 C 38.22985612 32.97516294 42.86076497 C 38.82509592 31.65872513 43.31969604 C 34.50959290 32.20730300 42.01204579 C 35.01442938 33.46656995 41.65318739 C 34.74126139 34.02670174 40.40710069 C 38.59221678 33.60434561 41.56637641 C 38.99075664 32.85060101 40.44888210 C 39.26036516 33.46965584 39.23021948 C 39.14210397 34.85507292 39.09620207 C 38.75445986 35.61618758 40.19954264 C 38.48461046 34.99523431 41.41923798 C 34.82822890 30.56555553 46.05938561 C 34.30701842 31.78338789 45.83080834 C 34.55155098 29.71868237 44.83251262 H 36.49660986 31.76855729 44.83360316 H 35.55955944 29.73950516 41.49986199 H 37.24357066 31.31450244 41.84326417 H 37.99450859 33.68572990 43.65522059 H 39.00665446 31.54563889 44.38849037 H 39.56861581 31.18582165 42.68032770 H 35.64454693 34.00490244 42.35891102 H 35.17207005 34.99340037 40.14601572 H 41.30899960 28.63294310 40.77565290 H 39.68587628 28.44573111 42.63587460 H 39.08541220 31.76513738 40.51846713 H 39.35198417 35.33602514 38.14102963 H 38.66113929 36.69916490 40.11208039 H 38.17802064 35.59764220 42.27653887 H 35.43441163 30.25726242 46.90914087 H 34.40390347 32.66942436 46.45517160 H 34.62346004 28.63656577 44.97904535 NAME = C5H10N2O4:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C5H10N2O4/c1-3-10-7(5(6)9)11-4(2)8/h3H2,1-2H3,(H2,6,9) # SMILES : CCON(C(=O)N)OC(=O)C # Smarts: Unknown # Reference code: VEQMUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.07057123 15.58068923 21.16926002 C 20.57062724 13.74812024 18.06512256 H 19.88532389 13.20729334 18.73510397 H 21.60449417 13.54658923 18.38268093 C 20.33557173 13.38439743 16.61478373 H 20.50230273 12.30865313 16.47309369 H 21.02325556 13.92518271 15.95150715 H 19.30668106 13.61497687 16.31089212 O 18.67325318 17.41570969 19.01544943 O 20.31626517 15.17224860 18.18849275 N 20.57615916 15.57488831 19.51171090 N 22.02660250 17.10214378 18.47529320 H 21.70628014 16.71642091 17.59455849 H 22.48156184 18.00624025 18.46582230 C 21.27646305 16.85123391 19.58663535 O 19.35673364 15.60452234 20.25572507 O 21.28888862 17.48315956 20.62453005 C 18.47651948 16.63505439 19.90975185 C 17.30343241 16.60095295 20.84723049 H 17.56474745 17.18694056 21.73969692 NAME = C21H38O4:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(22)18-13-14-19(24-18)20-15-16-21(23)25-20/h17-20,22H,2-16H2,1H3/t17-,18-,19-,20-/m1/s1 # SMILES : CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CCC(=O)O1)O # Smarts: Unknown # Reference code: FELBAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 104.30727799 114.18106441 105.62476088 H 105.85369623 114.76927739 106.25322805 C 104.59870693 111.88790345 107.38251271 H 103.58155080 111.63943735 107.03413167 C 104.92359137 111.01841219 108.58019766 C 104.07644784 111.30268819 109.82405212 H 104.43635499 112.16173197 110.40340255 H 103.03608052 111.50169893 109.52499430 C 104.18171860 109.97667080 110.59010985 H 103.30156995 109.77420463 111.21040820 H 103.45443122 108.33721069 109.29957804 H 104.35471033 106.35881203 110.55026364 C 105.17432190 113.91100868 106.24710639 C 104.76195727 113.39797956 107.62424775 H 103.84437530 113.85059968 108.01640080 H 105.56559686 113.57432221 108.35465882 C 109.44880019 97.19494592 117.99585266 H 109.10981806 97.71360705 118.90794939 H 108.59235828 96.58639286 117.66128563 C 110.62500333 96.27860385 118.33613480 H 110.96293122 95.71830176 117.45215833 H 110.35742404 95.54631287 119.10998390 C 107.24715712 104.08818043 112.62237803 H 107.57310747 103.56013106 111.71011439 H 108.11126918 104.69603511 112.94146925 C 106.92049076 103.06291608 113.71084041 H 106.58798707 103.59077782 114.62141089 H 106.06023454 102.45154462 113.38807982 C 108.09165920 102.14162391 114.06068623 H 108.95030092 102.75268560 114.38834029 H 108.42744495 101.61818796 113.14902596 C 107.76336425 101.11011165 115.14279011 H 106.90586827 100.49809765 114.81391024 H 107.42593459 101.63292351 116.05438086 C 108.93544994 100.19001815 115.49288149 H 109.27478246 99.67009104 114.58046849 H 109.79201426 100.80166465 115.82485513 C 108.60615374 99.15439665 116.57083808 H 108.26686658 99.67405301 117.48354971 H 107.74945856 98.54312132 116.23836885 C 109.77783956 98.23360496 116.91997478 H 110.63466704 98.84386271 117.25442540 H 110.11856006 97.71491133 116.00713488 H 111.48509782 96.85453371 118.70774183 O 106.56915407 112.67738033 104.63356862 O 105.51292291 111.57566248 106.29645521 O 104.63072745 109.65436603 108.25904981 H 106.00220817 111.13601799 108.80967883 H 105.05864463 109.99046662 111.25474131 C 104.37148807 108.91962957 109.48449133 O 105.80363334 107.20928964 108.53873113 H 105.78693509 107.86168737 107.81547396 C 105.53181359 107.94616660 109.72923325 H 106.42420929 108.54976093 110.00536891 C 105.23244744 106.95583181 110.84931712 H 104.94212635 107.51543097 111.75395243 C 106.40340800 106.02650956 111.17706268 H 107.27333772 106.63327644 111.48185506 H 106.70654526 105.49676897 110.26181008 C 106.07834360 105.01407263 112.27730686 H 105.21211612 104.40531553 111.96588478 H 105.75693537 105.54919266 113.18815151 NAME = C20H38O4Si2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C20H38O4Si2/c1-17(2)13-14(18(3,4)22-25(9,10)21-17)16-15(13)19(5,6)23-26(11,12)24-20(16,7)8/h13,15H,1-12H3/t13-,15- # SMILES : CC1(C)O[Si](C)(C)OC([C@@H]2[C]1[C]1[C@@H]2C(C)(C)O[Si](OC1(C)C)(C)C)(C)C # Smarts: Unknown # Reference code: FELTAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.18274721 26.43479154 29.33841633 O 10.39909040 27.11426619 31.05928817 C 12.96062525 27.69060133 32.50899386 C 14.16916658 27.46378260 31.93211586 C 13.77825342 28.01919171 30.57175761 C 12.43447257 28.49225530 31.30873611 C 13.85721690 27.02874496 29.36536717 C 12.91850074 25.83047721 29.48260762 C 13.70222037 27.75640618 28.02434250 C 10.94255649 28.42999868 30.85814724 C 10.72702805 28.75986087 29.37859297 C 10.14437471 29.47430798 31.67049013 C 10.68164056 24.61935786 32.35519124 C 8.32867686 26.50603493 33.01194191 H 14.37800236 28.90185920 30.28600456 H 12.61288660 29.56351769 31.50984476 H 13.12506615 25.28739391 30.41224018 H 11.86249299 26.11412447 29.49355256 H 13.10453108 25.14995612 28.64222120 H 14.41746614 28.58608725 27.95192719 H 13.91492086 27.05241293 27.20979361 H 12.69964038 28.16365184 27.87495029 H 10.98981767 27.90893688 28.74593557 H 9.66698726 28.98517157 29.20302378 H 11.31915019 29.63269212 29.07302031 H 9.07842203 29.38616942 31.42204357 H 10.46991085 30.49023910 31.40740298 H 10.25846599 29.34165428 32.75120460 H 11.75136031 24.55541346 32.12042146 H 10.13218286 24.13389244 31.53654892 H 8.02053006 27.55081047 33.14736415 H 7.69781599 26.06171897 32.22999866 O 10.91678015 27.23337547 33.73903320 C 12.33656735 27.48810249 33.87667214 C 12.44973000 28.78242657 34.69914169 C 12.90717239 26.30161699 34.66457498 H 10.49149970 24.05278483 33.27678310 H 8.13650644 25.96937546 33.95102044 H 12.01473610 29.62906353 34.15478751 H 11.90489592 28.66569370 35.64525911 H 13.49884867 29.01634970 34.91630221 H 12.89669090 25.38622061 34.06259825 H 12.27251587 26.14155340 35.54507065 H 13.92989170 26.47583509 35.01318466 Si 16.64043608 27.03943980 29.82701756 O 16.51615618 27.54769973 31.40417906 C 15.57412605 27.08115171 32.39130387 C 15.71857888 25.56331369 32.58878494 C 17.23287764 28.54154231 28.87987292 C 17.83855173 25.62017198 29.62272273 H 15.40818547 25.02294507 31.68619061 H 16.76725130 25.31882852 32.80629004 H 16.56550855 29.40156142 29.02079634 H 17.29655358 28.32529172 27.80475035 H 18.23353670 28.83661465 29.22582767 H 17.49013193 24.72034075 30.14480839 H 18.82465226 25.89073708 30.02451450 H 17.96288633 25.36931949 28.56023186 C 15.98674578 27.85168222 33.65380081 H 15.88939712 28.92954857 33.47639572 H 15.38579541 27.58500367 34.52806108 H 17.03874309 27.63170019 33.87600205 H 15.09992949 25.21330752 33.42217255 NAME = C7H11NO3S:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C7H11NO3S/c9-12(10)5-1-2-8(12)4-7-6(3-5)11-7/h5-7H,1-4H2/t5-,6+,7-/m0/s1 # SMILES : O=S1(=O)[C@H]2CCN1C[C@H]1[C@@H](C2)O1 # Smarts: Unknown # Reference code: VEQVAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.77619525 18.22805531 21.19479383 C 20.64649598 18.53983534 21.25666002 H 20.45842210 17.47859330 21.03323465 C 19.41623352 19.29726558 20.80177398 H 18.51259162 18.87772176 21.26344102 C 19.17181222 20.05363734 19.55876151 H 18.12189042 20.10247430 19.23599734 C 20.10622874 20.28904749 18.38746251 H 19.83817321 19.57125443 17.60076331 C 22.47332366 20.37952020 20.89972929 N 21.55530276 20.21396300 18.58332147 O 23.57602220 18.67438071 18.59671996 O 21.27369551 17.66757771 18.41838273 S 22.16828552 18.68420426 18.93874819 H 20.67589899 18.61734501 22.35666665 H 19.89742875 21.29128859 17.98170503 C 22.17550877 21.13533870 19.55701197 H 23.10855914 21.51987629 19.12805548 H 21.49204815 21.97320306 19.72128631 O 19.41013568 20.74388411 20.80502635 H 21.92942721 20.84679282 21.72789465 H 23.54500881 20.42957468 21.12055911 NAME = C28H19NO2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C28H19NO2/c30-27-22-12-6-7-13-23(22)28(31)26(27)29-16-20-15-14-19-10-4-5-11-21(19)25(20)24(17-29)18-8-2-1-3-9-18/h1-16,24H,17H2/t24-/m1/s1 # SMILES : O=C1[C](N2[CH]c3ccc4c(c3[C@H](C2)c2ccccc2)cccc4)C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: FEWFIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.31802425 44.10839119 39.47173367 C 36.69836592 43.51716558 41.50874176 H 35.85457675 42.82729269 41.53125751 C 40.02640387 46.15183959 41.63431454 O 40.51764339 46.92638889 40.80081515 C 38.83140293 45.27923026 41.40709348 C 38.03878464 45.13822280 40.27716586 H 38.25241116 45.71041231 39.37451379 H 44.06503889 49.05873906 41.87723929 H 41.94259466 47.75576432 42.00782468 N 41.53732695 46.51548339 43.59022600 C 40.46207184 45.88604321 42.99762782 C 37.50454135 43.66634113 42.64665580 H 37.31027791 43.10759113 43.56200993 C 38.56886314 44.55310717 42.57439925 C 39.58144724 44.90429907 43.62423361 O 39.59087385 44.42887644 44.76725286 C 42.01643136 46.03060847 44.91206885 H 42.87656194 45.37522923 44.70584893 H 41.21363166 45.42784317 45.34939821 C 42.44336090 47.18778124 45.81856263 H 42.93597869 46.69903884 46.67267456 C 43.45013861 48.04930192 45.09447105 C 44.45012265 48.79844079 45.76965025 C 44.59608414 48.78630975 47.18401540 H 43.91343399 48.19335038 47.79080949 C 45.57921987 49.52741452 47.80344944 H 45.67023511 49.50569888 48.88925625 C 45.34430830 49.62239242 45.00086132 C 45.18536825 49.69182395 43.58989549 C 44.19347252 48.99011968 42.95765493 C 43.31546194 48.14989302 43.70397389 C 42.24049626 47.48979248 43.02196176 C 41.24271678 47.95904503 46.36629268 C 40.88384943 49.22305833 45.88781717 H 41.49134753 49.70657200 45.12333851 C 39.75587782 49.87763779 46.38692492 C 38.97364520 49.27788354 47.37285054 H 38.09354105 49.78921271 47.76220278 C 39.32621197 48.01716031 47.85955540 H 38.72207537 47.53837250 48.63005371 C 40.45130113 47.36559669 47.35945070 H 40.71310914 46.37639909 47.73985143 C 46.46957038 50.31745647 47.04235412 H 47.24651345 50.89410465 47.54361083 C 46.34936193 50.36211411 45.66908089 H 47.02745214 50.97677821 45.07530863 H 45.86298706 50.32564218 43.01664286 H 39.49007783 50.86182696 46.00114621 NAME = C13H14N2O2S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H14N2O2S/c1-10-3-5-12(6-4-10)18(16,17)15-13-9-11(2)7-8-14-13/h3-9H,1-2H3,(H,14,15) # SMILES : Cc1ccc(cc1)S(=O)(=O)/N=c\1/[nH]ccc(c1)C # Smarts: Unknown # Reference code: FEYPAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 16.52963717 29.71555068 33.93256745 O 17.11500421 30.26623122 32.72823769 O 15.42844109 28.76368311 33.81781987 N 18.80782813 28.01285772 36.50401126 N 17.79111806 29.12687391 34.80940376 C 18.89298730 27.25856994 37.62876646 H 19.89749526 27.06737697 37.99983347 C 17.76151918 26.78646498 38.23078991 H 17.83732658 26.18410540 39.13285167 C 16.49554210 27.09086983 37.64769135 C 16.43826894 27.85333267 36.50206587 H 15.48821949 28.06471959 36.02012424 C 17.61972967 28.36826168 35.87464364 C 15.24338834 26.56771297 38.28959463 H 15.14850604 26.94394561 39.31865474 H 14.34933844 26.86198781 37.72956241 H 15.26809607 25.47017779 38.35225806 C 14.71032584 31.01923805 35.56351539 H 14.07748152 30.14673359 35.40893541 C 15.95343918 31.08367094 34.93703503 C 16.76635976 32.21164646 35.09492444 H 17.72838083 32.25850535 34.58636795 C 16.32836305 33.26497777 35.88936774 H 16.96259509 34.14532827 36.00814078 C 15.08084237 33.22159579 36.53511919 C 14.28257176 32.08675120 36.35551629 H 13.30490893 32.03694003 36.83764691 C 14.61700787 34.37594859 37.38242062 H 13.65544142 34.16083931 37.86390950 H 15.34617023 34.61117920 38.17081477 H 14.49354149 35.28633700 36.77778339 NAME = C23H20N2O8:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C23H20N2O8/c1-32-22(27)23(17-10-6-3-7-11-17,33-15-16-8-4-2-5-9-16)21(26)19-13-12-18(24(28)29)14-20(19)25(30)31/h2-14,21,26H,15H2,1H3/t21-,23+/m1/s1 # SMILES : COC(=O)[C@@]([C@@H](c1ccc(cc1N(=O)=O)N(=O)=O)O)(c1ccccc1)OCc1ccccc1 # Smarts: Unknown # Reference code: FIBBAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.11493643 30.28881074 24.49939325 N 21.18874573 31.29702126 23.79635824 C 22.10660365 32.37322775 24.23613463 C 22.81602001 32.20639874 25.41718173 H 22.70609811 31.30310253 26.01069894 O 23.53127234 35.54433381 27.67976129 O 21.40908339 36.08773537 26.28908596 O 22.35107454 37.75048140 25.07907443 O 24.98098264 36.37842014 24.45067695 H 25.34621145 37.21958133 24.77524391 O 23.90486478 32.25752668 27.91912438 O 25.63101384 33.30887833 27.09177623 N 24.46246709 32.91935565 27.05073842 C 24.41624725 38.98097252 26.75883652 H 23.56887586 39.25637258 26.13638612 C 25.75235893 37.30593993 27.87333801 H 25.92788844 36.26409728 28.14386371 C 24.63647462 37.63601356 27.08267167 C 23.75071631 36.46978919 26.63094621 C 24.60180001 35.61576473 25.57517025 H 25.47484068 35.27935432 26.14813441 C 23.81297786 34.41838375 25.09729425 C 23.08248460 34.53206222 23.90453786 H 23.18833607 35.44987251 23.33017592 C 22.23728467 33.52215277 23.46142983 H 21.67507924 33.61277633 22.53500066 C 23.67651775 33.21994985 25.82143749 C 22.89350354 36.04883974 28.87469763 H 23.60477961 36.66563304 29.44599143 H 22.03492535 36.68059861 28.59781531 C 22.44770171 34.86132986 29.67698853 C 21.37262405 34.07781780 29.23650839 H 20.86164690 34.34697364 28.31180483 C 20.97597489 32.95452705 29.95766526 H 20.14268819 32.34728174 29.60411873 C 23.11851619 34.49911505 30.84854153 H 23.96379419 35.09896148 31.18968955 C 22.44001605 36.88413548 25.92530637 C 20.18061456 36.31538249 25.56816960 H 20.31946864 36.09238138 24.50303315 H 19.45414767 35.62948701 26.01186248 H 19.85238510 37.35564751 25.67848538 C 25.28997196 39.96979765 27.22012191 C 26.39181241 39.63334904 28.00355316 H 27.07057139 40.40797847 28.35974875 C 26.61984009 38.29404565 28.32939005 H 27.47668803 38.01667400 28.94309428 H 25.10160077 41.01121138 26.95954483 C 21.64952361 32.60174800 31.12993834 H 21.34123529 31.72059959 31.69247706 C 22.72086336 33.37574479 31.57530965 H 23.25358446 33.10054303 32.48539967 NAME = C20H30PSSi:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C20H30PSSi/c1-5-21(6-2,7-3)18(4)23(22,19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-18,21H,5-7H2,1-4H3/t18-/m1/s1 # SMILES : CCP([C@H]([Si](c1ccccc1)(c1ccccc1)[S])C)(CC)CC # Smarts: Unknown # Reference code: FOWVAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 7.15955253 8.07888042 16.23257214 C 6.67860296 6.58080349 15.34929255 H 5.77278173 6.22652185 15.86881610 C 6.34938431 6.87235400 13.87236591 H 5.67964572 7.73494795 13.72901657 H 5.85447298 5.99647355 13.43689447 H 7.26247297 7.04255187 13.28697285 C 7.51135198 3.92106954 14.20452344 C 8.26017145 3.85536723 13.01793707 C 7.88400825 3.01066311 11.97185940 H 8.48327065 2.97275502 11.06104626 C 6.74675246 2.20962001 12.09315185 C 5.99397165 2.25330242 13.26855809 H 5.11232962 1.61978348 13.37632854 C 6.37524000 3.10060017 14.31114187 H 5.78099716 3.10315009 15.22644759 C 6.02739634 3.67596649 18.98929485 H 4.99768433 3.54999641 19.32720129 C 6.28720117 4.20673769 17.72332910 H 5.43436152 4.48613779 17.09930045 H 5.40632577 9.48553278 15.41824238 C 5.71009752 9.18780327 16.43252625 H 6.06825723 10.10186876 16.92888391 C 4.53448527 8.56872470 17.19347312 H 3.72157636 9.29875809 17.29638236 H 4.81870335 8.24521962 18.20300077 H 4.12908581 7.69564431 16.66676001 S 9.94893609 5.87337044 15.40925733 Si 8.04300226 5.14827008 15.55697721 H 9.09781167 8.19492302 14.93757494 H 7.85288671 9.33107442 14.34390630 H 9.15751166 4.47222285 12.93390891 H 7.15934490 6.85047071 18.26201646 C 7.60137009 4.38686993 17.25428302 C 8.64980795 4.00363702 18.10778222 H 9.67624990 4.15396084 17.76613021 C 8.39996707 3.46639015 19.37174632 H 9.23355215 3.17635360 20.01291231 C 7.08687698 3.30456958 19.81908696 H 6.88912346 2.89044285 20.80827862 C 8.38732219 8.98791260 15.24240000 C 9.11833346 10.14180677 15.92899462 H 9.75900187 10.64876093 15.19612310 H 8.44137815 10.89776368 16.34987930 H 9.77320222 9.77524373 16.72861946 C 7.78548115 7.67858830 17.90010405 H 8.77893469 7.23765257 17.71488652 C 7.82927452 8.81420254 18.92577516 H 8.23997273 8.42584960 19.86654576 H 6.83311639 9.21722881 19.15054624 H 8.46662388 9.64748054 18.61074901 NAME = C15H12N2O(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12N2O/c1-2-12-8-10-14(11-9-12)17-15(18)16-13-6-4-3-5-7-13/h1,3-11H,(H2,16,17,18) # SMILES : C#Cc1ccc(cc1)NC(=O)Nc1ccccc1 # Smarts: Unknown # Reference code: FUDJEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 100.19053429 96.55918068 96.95130034 H 101.37649339 94.32215968 93.30236708 H 100.17828452 101.26119643 104.77356992 N 103.29636787 98.24443770 99.92158704 C 102.23711924 96.15937002 96.40123910 C 101.23423108 96.69346248 97.23203734 C 101.54022223 97.38537553 98.39776489 C 102.88404401 97.56378725 98.76877063 C 103.89401801 97.03328018 97.94471005 C 103.58008534 96.34467338 96.78398731 C 101.90758956 95.45430704 95.21219719 H 104.30258395 98.28198691 100.04006018 H 100.75315815 97.78985908 99.02554503 H 104.37459517 95.94066193 96.15860428 O 101.28797714 98.88401221 100.87482658 N 103.28970036 99.42987941 101.89657796 C 102.87357412 100.13080883 103.04202668 C 103.88414798 100.60758399 103.89521881 C 102.22723397 101.55361509 105.37875346 C 101.22555677 101.07992998 104.53122632 C 101.52957560 100.37235134 103.36810962 C 102.51067743 98.85692419 100.89821518 H 104.29627712 99.34414140 101.81165344 H 104.94206844 97.16497160 98.22255296 H 104.93180978 100.42244262 103.64684525 H 100.74505603 100.00697884 102.71369486 C 103.56281039 101.31139197 105.05101606 H 104.36274017 101.67155391 105.69771221 H 101.97252517 102.10450422 106.28316899 NAME = C10H8F3N3O:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H8F3N3O/c1-6(17)16-5-7-3-2-4-8(10(11,12)13)9(7)14-15-16/h2-4H,5H2,1H3 # SMILES : CC(=O)N1N=Nc2c(C1)cccc2C(F)(F)F # Smarts: Unknown # Reference code: FUQYEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.66067435 38.30646040 41.40457920 N 19.84203550 37.23630959 41.13905312 C 20.46153906 36.05267157 40.69172755 O 19.77783870 35.04956761 40.55210235 C 18.41887843 37.19021580 41.49068886 H 17.91187391 36.54173230 40.76602990 H 18.30115553 36.71425014 42.48096478 C 17.86894344 38.58685330 41.49133715 C 16.50588657 38.84803703 41.37962195 H 15.80700940 38.02235882 41.23634410 C 16.03872265 40.15894080 41.46330380 H 14.97193932 40.36394366 41.38485968 C 18.77457227 39.63939626 41.66355321 C 16.93395455 41.21328831 41.65068900 H 16.56918017 42.23544829 41.71698277 C 18.30240036 40.96599332 41.74830248 C 19.26450394 42.12454660 41.93070901 F 20.12909003 42.24101834 40.89271189 F 19.99300510 42.01215691 43.06763367 F 18.59583621 43.31033971 42.01363683 C 21.93794929 36.11977716 40.40478648 H 22.25983310 35.12396088 40.08879488 H 22.15577146 36.85298512 39.61816006 H 22.49720060 36.43974223 41.29235166 NAME = C19H28O4:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C19H28O4/c1-18(2)14-10-19(22-7-8-23-19)11-15(18)17(21)13-6-4-3-5-12(13)9-16(14)20/h12-15H,3-11H2,1-2H3/t12-,13-,14+,15-/m0/s1 # SMILES : O=C1[C@H]2CCCC[C@H]2CC(=O)[C@@H]2C([C@H]1CC1(OCCO1)C2)(C)C # Smarts: Unknown # Reference code: GANKUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.20900444 33.34746611 20.93055026 C 31.02635068 35.35157967 21.13179131 H 30.33391253 35.80320304 20.40534524 H 30.57614644 35.47550505 22.12643733 O 31.12439529 33.61059222 23.71794767 H 33.38705085 28.20295517 23.53977312 H 31.68493326 28.63169296 23.79208651 C 31.93217420 31.36424186 23.69604972 C 31.75105969 32.78509580 23.06894967 C 32.24061904 33.11679442 21.66753041 H 32.44035646 32.17352246 21.15631985 C 31.17699071 33.85933097 20.82360522 H 31.47258967 33.74116007 19.76746151 C 32.37997853 36.06422167 21.09066230 H 32.77435224 36.05492564 20.05939603 H 32.26343813 37.12230140 21.36809697 C 33.38658240 35.38670630 22.02351005 H 33.04404352 35.47816769 23.06701434 H 34.36189988 35.89497087 21.96900237 C 33.58922391 33.90260345 21.68724409 H 33.97954162 33.83043015 20.65757345 C 34.65536037 33.30508345 22.63288309 H 34.37980187 33.52631782 23.66846615 H 35.60658665 33.81550053 22.42169834 C 34.91183030 31.82451217 22.42556727 C 34.41471519 30.77748899 23.43837495 H 35.06150686 29.91394281 23.22113843 C 34.62282210 31.13837210 24.93055245 H 35.54720036 31.71555765 25.06931315 H 34.76914180 30.20230113 25.48436003 C 33.50688881 31.88306078 25.67506281 C 32.07976089 31.51524338 25.22139972 H 31.79728905 30.58652689 25.72690607 H 31.38057394 32.28742352 25.56257361 C 32.94983245 30.30271830 23.15495504 C 32.71872936 28.97930989 23.93435284 H 32.89920672 29.04984832 25.01113172 C 32.74913680 29.90217493 21.67569098 H 31.67914156 29.79012581 21.44900218 H 33.22893761 28.93188614 21.49147253 H 33.18849167 30.58960650 20.94884962 O 33.73850736 33.29354464 25.59222333 O 35.52248730 31.44188619 21.43631716 C 33.23385562 32.74664751 27.80789546 H 32.26802129 32.56231696 28.30410183 H 33.99311167 32.95532111 28.57385704 C 33.12819382 33.86610059 26.74758249 H 33.69469825 34.76817184 27.00658885 H 32.08275748 34.14817416 26.54265567 O 33.65687252 31.58940539 27.07514896 NAME = C25H29ClN4O4:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C25H29ClN4O4/c1-2-34-23-6-4-3-5-22(23)29-13-11-28(12-14-29)16-20(31)17-30-24(32)21(27-25(30)33)15-18-7-9-19(26)10-8-18/h3-10,15,20,31H,2,11-14,16-17H2,1H3,(H,27,33)/b21-15-/t20-/m0/s1 # SMILES : CCOc1ccccc1N1CCN(CC1)C[C@@H](CN1C(=O)N/C(=C\c2ccc(cc2)Cl)/C1=O)O # Smarts: Unknown # Reference code: GEBTUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.19424890 90.10110186 77.72699988 C 49.18218920 91.95264812 77.20416252 C 48.43021030 91.96108919 78.39821077 H 48.65501488 91.22455857 79.17016535 C 47.42196475 92.89029205 78.62062595 H 46.85860428 92.88826083 79.55185175 C 47.13120953 93.83204797 77.63110647 C 47.83303857 93.83458862 76.42366025 H 47.57613575 94.55457722 75.64886754 C 48.84548617 92.90440991 76.21747711 H 49.33663651 92.89105676 75.24530937 Cl 45.87338476 94.99953448 77.89587113 C 54.39323422 89.42111488 74.82876475 H 54.04184660 88.48378027 74.37163680 C 55.37772944 89.09450854 75.96042873 C 56.75727011 88.75422434 75.37988168 H 57.42468709 88.49517363 76.22870082 H 56.64566263 87.83878621 74.77891717 C 58.36119313 89.30441223 73.64884043 H 57.97580907 88.44077062 73.08766236 H 59.24893863 88.96366460 74.22692799 O 52.28780615 88.80144660 76.85196321 O 54.99290606 87.96772461 76.73596899 H 54.03997641 88.07052653 76.94528386 H 60.90565655 93.46424414 69.52576793 C 52.95923144 91.48398208 74.71878307 C 52.28970519 89.83552793 76.18910354 C 51.29727116 90.94705324 76.22159650 H 54.91229005 90.02070043 74.06882091 H 55.45655352 89.99308125 76.60428427 C 60.02127855 92.51074808 72.69454523 C 60.07759092 92.55192373 71.29469525 H 59.46469709 91.85915712 70.72073792 C 60.88870105 93.46507409 70.61522668 C 61.65308815 94.37650909 71.33298615 H 62.28470160 95.10035341 70.81904683 C 61.62021789 94.36123918 72.73198154 H 62.23766694 95.06462067 73.28632256 C 60.82954206 93.43599860 73.41539450 C 61.62552428 94.19029047 75.55721957 H 61.35577493 95.24338846 75.36450484 H 62.68102845 94.05234475 75.26509449 C 61.41367924 93.83307959 77.01483782 H 60.36594759 93.98088552 77.30669838 H 62.04138852 94.46871988 77.65307225 H 61.67953921 92.78499767 77.20156171 C 58.79983667 90.38496163 72.66552120 H 59.62828067 90.00156065 72.05515677 H 57.94963926 90.61519343 71.98807588 C 58.20727419 92.06525974 74.28533893 H 57.33249390 92.40606230 73.69467570 H 58.59748094 92.91709608 74.84907084 C 57.76149841 90.97884560 75.25264203 H 58.60154242 90.72957743 75.93843913 H 56.93657395 91.37120388 75.86257518 N 51.74944494 91.87173184 75.28764333 H 51.43098476 92.82831913 75.19720638 N 53.24024516 90.20906910 75.25209891 N 57.30186552 89.79744169 74.52328933 N 59.25729609 91.55810598 73.39519560 O 53.63276126 92.11127456 73.92674728 O 60.79375879 93.32523985 74.77943029 NAME = C14H13N3O(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H13N3O/c1-17-12-6-3-2-5-11(12)16-14(17)10(9-15)13-7-4-8-18-13/h2-3,5-6H,4,7-8H2,1H3/b13-10- # SMILES : N#C/C(=C/1\CCCO1)/c1nc2c(n1C)cccc2 # Smarts: Unknown # Reference code: GELCEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 77.42672959 78.19953434 77.63236686 C 77.04524309 78.96198118 75.23997961 H 77.45078620 78.08994373 74.72722694 C 77.00611002 79.05662662 76.63272336 C 77.11982320 78.82694903 78.83344294 C 78.13429498 76.95373730 77.42610166 H 77.44647086 76.14274398 77.14933234 O 76.21606120 76.22762014 79.73412612 C 77.40539445 78.23193167 80.14953217 C 76.96423437 77.00437184 80.55068804 C 77.18396605 76.33676050 81.87946437 H 77.13233936 77.04770452 82.71126559 H 78.18958764 75.88636988 81.90348695 C 76.08343379 75.26413880 81.89288759 H 76.35779023 74.37079233 82.46449377 H 75.15580075 75.67175382 82.31564591 C 75.90631849 74.97205076 80.40590237 H 76.61051546 74.20893061 80.03868873 H 74.88921727 74.69573294 80.10852633 C 78.12059982 79.01581484 81.09511493 C 76.47356912 80.18600599 77.30665394 C 75.96048667 81.25936904 76.56767720 H 75.55054637 82.13058604 77.07695193 C 75.99705580 81.17160193 75.17945643 H 75.60522170 81.99241356 74.57921053 C 76.53083501 80.04273956 74.52596059 H 76.53974684 80.01318029 73.43669145 H 78.65542348 76.67769595 78.34846657 H 78.88028072 77.08177221 76.63126477 N 78.72307063 79.62994987 81.88363250 NAME = C14H13NO:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H13NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H,(H,15,16) # SMILES : O=CNC(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VETMAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.04002119 30.11672878 40.06696465 C 31.63704114 28.99982977 38.26557461 H 30.74255894 28.52054806 38.66292371 H 31.51197566 28.01492532 36.34609331 C 35.65242180 32.34388764 33.14939273 H 36.38501294 32.29970999 32.34345365 C 35.85721641 31.60428837 34.31413288 H 36.75279721 30.99019312 34.42141847 O 37.58359209 30.27609800 38.12865702 N 35.90943087 31.74826354 37.57274886 H 35.62120074 32.71906453 37.63787004 C 35.19467110 30.87438573 36.64261532 H 35.90790413 30.06400208 36.42581434 C 33.94507738 30.23569111 37.24105638 C 33.51183213 30.50613420 38.54046769 H 34.08272736 31.19073889 39.16677904 C 32.06856451 28.71744685 36.96654180 C 33.21120690 29.33125190 36.45990403 H 33.53661730 29.11213023 35.44171630 C 34.92204768 31.64096570 35.35526535 C 33.77506575 32.43147946 35.21005746 C 37.06414367 31.37967177 38.19820890 H 37.49251335 32.21422178 38.79861939 C 33.57268894 33.17817557 34.04884531 H 32.67520140 33.78858221 33.94768059 C 34.50998334 33.13539482 33.01512571 H 34.34772151 33.71229508 32.10481293 H 33.02792980 32.44737494 36.00467392 NAME = C14H15NO4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H15NO4/c1-19-14(18)10-11-9-5-3-2-4-8(9)6-7-15(11)13(17)12(10)16/h2-5,10-12,16H,6-7H2,1H3/t10-,11-,12-/m0/s1 # SMILES : COC(=O)[C@@H]1[C@H](O)C(=O)N2[C@H]1c1ccccc1CC2 # Smarts: Unknown # Reference code: GIGJAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.74380870 28.05377254 28.38122288 C 31.09470742 28.32190840 28.18217396 C 31.69852569 29.37188189 28.87717130 H 26.90242339 28.93260417 28.64322241 H 29.27387115 27.22064976 27.85509707 H 31.67843083 27.70594629 27.49830017 H 32.75965534 29.58204386 28.74498503 C 28.74006266 32.27715804 30.54243912 C 27.33426830 32.74674461 30.95959203 C 26.50094776 31.45593864 30.93589175 N 27.36969619 30.40892271 30.91098392 C 26.97972298 29.02208991 30.79016349 C 27.50371173 28.49154757 29.45498664 C 30.94213974 30.14520081 29.75294175 C 29.57376435 29.89817069 29.93569437 C 28.78276799 30.76819491 30.89434929 O 25.27580899 31.40005853 30.99465662 O 27.36527331 33.27234599 32.28980346 C 29.84496625 33.09922197 31.17982242 O 30.61548286 32.71628222 32.03473378 O 29.85205043 34.34487991 30.65059572 H 28.81814947 32.39398413 29.45194520 H 26.92167144 33.48631248 30.25616715 H 25.88554820 28.98282822 30.85256386 H 27.39792740 28.44510046 31.63140341 H 27.36089191 27.40285889 29.39571942 H 31.42088379 30.94572929 30.31728462 H 29.21215645 30.65824407 31.90682946 H 26.44346097 33.32900391 32.59252659 H 31.83018662 34.87020807 31.10933848 C 30.80980853 35.25278880 31.23398925 H 30.68240548 36.19496658 30.69456126 H 30.60327572 35.38777984 32.30257529 NAME = C24H27NO7:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C24H27NO7/c1-6-30-21(26)20-24(32-23(2,3)31-20)19(15-7-11-17(28-4)12-8-15)25(22(24)27)16-9-13-18(29-5)14-10-16/h7-14,19-20H,6H2,1-5H3/t19-,20-,24-/m1/s1 # SMILES : CCOC(=O)[C@H]1OC(O[C@]21C(=O)N([C@@H]2c1ccc(cc1)OC)c1ccc(cc1)OC)(C)C # Smarts: Unknown # Reference code: GIKDOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.86346100 46.69953221 52.14914066 H 22.14195955 47.04549280 51.79755795 H 23.34756361 47.10019717 50.47448035 O 23.30330065 48.69556238 51.83421298 C 24.58732413 50.65559152 51.89551347 H 23.70497390 51.15646837 52.29158198 C 24.51058577 49.28728873 51.59726381 C 25.69356792 51.76736471 47.90603146 H 25.13942658 52.50563478 47.31297563 H 25.31222953 50.76669546 47.66888885 H 25.52109294 51.96456111 48.96946519 C 27.49788199 51.55441775 46.12246028 H 27.20099316 50.52665547 45.87792021 H 26.94592148 52.24430680 45.47222612 H 25.60967808 47.56278348 50.86287005 O 30.92932910 50.45866980 49.34305125 O 27.92997176 50.92023211 48.39776877 O 27.65022264 53.16288546 47.95841286 O 30.33259796 53.16098070 46.93505662 O 31.02725644 53.54757412 49.07252213 N 29.44712304 50.83483173 51.16851955 C 29.91260588 50.86637214 49.86688588 C 28.63834528 51.60864878 49.38161117 C 28.14989205 51.49074688 50.90040015 H 28.08398746 52.47672604 51.38870956 C 26.91139654 50.69744436 51.17745878 C 25.77586586 51.34246442 51.68899110 H 25.82477425 52.40728161 51.92528725 C 25.63991109 48.62463679 51.09653724 C 26.82313965 49.33293560 50.89006257 H 27.69105162 48.80534619 50.49537912 C 30.01683006 50.42703224 52.38051115 C 31.31250527 49.87571679 52.41005653 H 31.86304577 49.75499943 51.47963110 C 27.17919317 51.85125231 47.57984008 H 28.57049245 51.67941443 45.94366199 C 28.75991723 53.04415469 48.81741461 H 28.67347253 53.79303596 49.61718276 C 30.11164498 53.26068764 48.11945583 C 32.42282643 53.49656220 48.66268674 H 32.65808562 54.42632900 48.12494938 H 32.54219634 52.65594949 47.96747508 C 33.25538867 53.32703276 49.91440061 H 32.99612594 52.39111243 50.42512228 H 34.32021765 53.29058293 49.64798348 H 33.10611698 54.16193417 50.61132352 O 31.81460737 49.22751739 55.94912993 C 31.87316795 49.49116933 53.61753197 H 32.87487766 49.06471286 53.65248779 C 31.16389538 49.64077870 54.81934584 C 29.87386441 50.18239328 54.79217670 H 29.29463982 50.30524244 55.70448345 C 29.30669329 50.57042285 53.57700631 H 28.29599068 50.97483151 53.56671677 C 31.13267949 49.36014761 57.19107457 H 30.20568135 48.76453220 57.21038633 H 31.82160845 48.97964840 57.95157346 H 30.89345766 50.41297335 57.41194242 NAME = C10H13FO2S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H13FO2S/c1-8-2-4-10(5-3-8)14(13)7-9(12)6-11/h2-5,9,12H,6-7H2,1H3/t9-,14+/m0/s1 # SMILES : FC[C@@H](C[S@@](=O)c1ccc(cc1)C)O # Smarts: Unknown # Reference code: VETWOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.34260786 50.81416077 42.21973352 O 42.48220687 47.67902547 43.03832043 H 42.04929220 47.84604514 43.88882443 F 44.56875776 45.56653025 43.04663318 H 44.13008531 47.40815741 41.08602620 C 43.88970542 47.88699771 43.19266030 H 43.63432097 48.58528975 38.57250312 H 44.08932661 48.77016463 43.83076511 H 44.08301241 46.44686437 44.80345317 C 44.45205466 48.17006037 41.80809496 H 45.54784825 48.23558768 41.81991539 C 44.58802353 46.70635995 43.85958763 C 44.89794439 49.87927789 39.76408130 C 46.03632205 50.67822131 39.79899781 H 46.26827604 51.22984034 40.71091669 C 46.84387577 50.76245820 38.66349058 H 47.73750797 51.38835993 38.68784245 C 46.52692571 50.06359574 37.49195461 C 45.36393431 49.27583412 37.48156429 H 45.09289390 48.73079257 36.57569804 C 44.54413586 49.18749450 38.60321936 C 47.39423527 50.16301758 36.26553954 H 47.71152709 49.16923930 35.91942568 H 48.29536777 50.75741670 36.45826534 H 46.85254115 50.63554923 35.43321524 H 45.64091684 46.95420311 44.06896145 NAME = C24H32S4Si2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C24H32S4Si2/c1-29(2)23(25-15-9-16-26-23)19-30(21-11-5-3-6-12-21,22-13-7-4-8-14-22)20-24(29)27-17-10-18-28-24/h3-8,11-14H,9-10,15-20H2,1-2H3 # SMILES : C[Si]1(C)C2(SCCCS2)C[Si](CC21SCCCS2)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GIPBAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.07279248 25.68126788 19.90533062 H 18.85913960 26.39699646 18.29135418 H 20.47675214 26.33948913 19.02549132 S 19.96052923 28.99768799 17.29719643 C 17.60232303 31.52893719 16.78917825 C 18.01862625 32.83154229 16.46045274 C 18.06476490 33.26811936 15.13543772 C 17.67466729 32.40956311 14.10626647 C 17.24172534 31.11762405 14.41194161 C 17.21253020 30.68393541 15.73833220 C 21.00073843 30.22992164 16.45236997 C 22.44881623 30.22784555 16.93988922 H 18.30478214 33.52456557 17.25523609 H 18.39829201 34.28091410 14.90677732 H 17.70373379 32.74712812 13.06996518 H 16.93088979 30.44319270 13.61327133 H 16.89546316 29.66240950 15.95074923 H 20.94092333 29.93684811 15.39575802 H 20.54134868 31.22637574 16.53177300 H 22.88490456 29.22948346 16.78925121 H 23.02640885 30.93606008 16.32176728 S 17.11706000 29.67584842 21.65118017 S 16.41381874 27.00914447 20.42257379 S 21.81878276 29.52442114 19.61789429 Si 17.62432510 31.02277811 18.61382534 Si 19.18116833 28.14652714 20.07922857 C 16.81389795 29.32100428 18.87496109 C 17.28811852 28.61337253 20.16103481 C 19.40791084 30.92760634 19.27027152 C 20.06355706 29.54898846 19.04780482 C 16.63413973 32.38125424 19.48549293 C 15.35145118 32.68143124 18.99272997 C 14.54413035 33.64282171 19.60287328 C 15.01493285 34.34156192 20.71578786 C 16.29230219 34.07117713 21.21099017 C 17.08762859 33.09794077 20.60393157 C 15.31042061 29.86214740 21.77612203 C 14.58217958 28.53260511 21.96773170 C 14.71595072 27.58147989 20.77833002 C 22.60505406 30.63997992 18.40373671 C 19.89954750 28.05697031 21.81157846 H 15.72113011 29.46096183 18.88047202 H 17.02691675 28.67153587 18.01288366 H 19.99273895 31.72624985 18.78662678 H 19.42090235 31.15810308 20.34592042 H 14.97646285 32.16084525 18.10830226 H 13.55035072 33.85170852 19.20532008 H 14.39058743 35.09718652 21.19321404 H 16.66833341 34.61681630 22.07714569 H 18.07138174 32.88557576 21.02380630 H 15.17824996 30.51272918 22.65086013 H 14.92968949 30.41818913 20.90657011 H 14.95320174 28.03923193 22.87796381 H 13.50947622 28.74084166 22.12005068 H 14.28849046 28.02954941 19.86825217 H 14.16672810 26.64861039 20.96335597 H 22.23604736 31.66463484 18.56388043 H 19.25978563 27.40760753 22.42448615 H 20.90567361 27.61841206 21.77248582 H 19.96870605 29.03310587 22.30522825 H 23.66289157 30.63166155 18.69876587 NAME = C10H12F2O2S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H12F2O2S/c1-7-2-4-8(5-3-7)15(14)6-9(13)10(11)12/h2-5,9-10,13H,6H2,1H3/t9-,15-/m1/s1 # SMILES : O[C@@H](C(F)F)C[S@@](=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: VETWUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.79009189 34.53372908 42.19916014 O 42.98812055 31.19175270 42.69368838 F 45.12859890 29.23915903 42.72208077 C 44.34985181 31.50665764 42.94028043 H 44.20226885 32.54898080 38.39667131 H 42.57426522 30.96182608 43.54129079 F 44.44039345 29.93274116 44.71037471 H 44.44821414 32.34200455 43.66163643 C 44.98049120 31.92546678 41.62437908 H 44.74330999 31.20886436 40.82714015 H 46.06866159 32.04551281 41.71314932 C 45.10247116 30.32537023 43.56035796 H 46.13952379 30.57303979 43.83821597 C 45.42377528 33.77065803 39.70304344 C 46.55049281 34.57861235 39.81976817 H 46.75591947 35.06800718 40.77264720 C 47.38023606 34.75237936 38.71096398 H 48.26491008 35.38515774 38.79896581 C 47.09651822 34.13491364 37.48607833 C 45.94513036 33.33550089 37.39480971 H 45.70052885 32.85280447 36.44711111 C 45.10320675 33.15818509 38.48935912 C 47.98373532 34.33803933 36.28714280 H 48.26139077 33.37936525 35.82761212 H 48.90665341 34.86602253 36.55525087 H 47.47329043 34.93013297 35.51327082 NAME = C26H25NO4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C26H25NO4/c1-17(24(28)30-2)23(25(29)31-3)27-26(18-11-5-4-6-12-18)21-15-9-7-13-19(21)20-14-8-10-16-22(20)26/h4-17,23,27H,1-3H3/t17-,23+/m1/s1 # SMILES : COC(=O)[C@H]([C@H](C(=O)OC)C)NC1(c2ccccc2)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: GIPBAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.25639439 14.63360095 27.61819209 O 17.65885663 16.80384201 28.14108822 H 18.55572714 10.93520697 29.11016597 C 18.59452928 15.99175868 26.10916420 C 17.79574534 15.66812749 24.84164365 H 17.50144964 14.61112412 24.82679025 H 16.88525029 16.27812249 24.78821170 C 17.76918688 15.70188097 27.35382456 C 16.92149634 16.60393352 29.36369958 H 15.89964283 16.26666333 29.15105064 H 16.91152328 17.57744436 29.86146471 H 17.41897181 15.85465960 29.99312267 H 18.86978541 17.05610642 26.11658753 O 20.99410669 14.39478541 24.24277623 C 21.90329600 14.58415042 23.13642235 H 21.51153973 15.33605712 22.44017548 H 21.97548255 13.60747614 22.65091437 H 22.88349182 14.90470661 23.50708920 N 20.53327543 15.45849522 27.49556777 H 20.92754937 16.40186686 27.47714396 O 21.28828525 16.57428965 24.80955720 C 21.52811628 14.50568212 28.02004757 C 20.94925429 13.08668217 28.06082100 C 19.80433787 12.64765828 28.71059506 H 19.17631295 13.34390795 29.26451010 C 19.45793539 11.29580333 28.61692320 C 20.25593570 10.40430008 27.89167955 H 19.97198169 9.35351348 27.83293381 C 21.40864716 10.84655710 27.23856216 H 22.02279662 10.14651915 26.67128747 C 21.75142607 12.19740511 27.32255116 C 22.86612700 12.94593968 26.73444697 C 23.91189477 12.53303052 25.90633241 H 24.00339159 11.49164119 25.59613125 C 24.84714839 13.47963111 25.48075807 H 25.67049757 13.17328555 24.83522595 C 24.73867503 14.81840626 25.87347721 H 25.47501553 15.54459790 25.52976435 C 23.69159640 15.23158517 26.70486751 H 23.60899433 16.27646529 27.00591529 C 22.76157780 14.29242742 27.13073492 C 21.91163167 14.94599003 29.44197772 C 21.04578101 15.73946137 30.20469692 H 20.11264444 16.08050545 29.75974157 C 21.37295967 16.08979238 31.51617801 C 22.56441002 15.64564101 32.08812770 H 22.81971916 15.91924014 33.11182757 C 23.42900303 14.84745502 31.33596511 H 24.36342117 14.49272469 31.77127589 C 23.10666500 14.50293192 30.02483205 H 23.79175046 13.88217724 29.44796523 C 19.89570064 15.16166382 26.21705379 H 19.63779086 14.09535143 26.19873891 C 20.79839729 15.48142896 25.02095220 H 20.68916023 16.71384013 32.09250646 NAME = C38H26N4:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C38H26N4/c1-3-15-27(16-4-1)41-33-23-9-7-19-29(33)35(37(41)31-21-11-13-25-39-31)36-30-20-8-10-24-34(30)42(28-17-5-2-6-18-28)38(36)32-22-12-14-26-40-32/h1-26H # SMILES : c1ccc(cc1)n1c(c2ccccn2)c(c2c1cccc2)c1c(c2ccccn2)n(c2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: GIPVOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.15481664 33.13245338 40.75437735 H 27.78349299 33.67876930 38.42138788 C 28.99796887 33.83237199 41.60836936 C 28.48287697 33.89728388 39.22819562 C 29.70634147 34.48568378 38.92439976 H 28.72498271 33.58232756 42.63339261 H 29.97515696 34.72869593 37.89749615 C 31.13687435 32.16318364 44.08964424 C 31.09369786 31.23787607 45.12457804 C 31.25411401 31.64045065 46.46565210 C 31.48270435 32.97170240 46.80148852 H 30.99461164 31.85501778 43.05395452 H 30.92416319 30.18480746 44.90111150 H 31.19884122 30.89486456 47.25851256 H 31.60087154 33.27493917 47.84062508 C 32.80827380 36.96527064 36.80167238 C 33.99420714 36.29195968 36.50147649 H 32.43964338 37.74626993 36.13678496 H 34.55092049 36.54077337 35.59835172 N 31.83399132 35.33272454 39.99153245 N 31.76691034 35.27088906 45.78124937 N 33.94630390 37.08182551 41.06652052 N 31.06596136 37.72896253 43.25087882 C 30.88177678 37.07946687 47.16837819 C 32.09945023 36.65740722 37.96154268 C 30.95228683 37.86106134 48.31983588 C 31.94143154 37.62239226 49.27616525 C 34.46403997 35.29869792 37.36285686 C 32.86939811 36.59953718 49.07164377 C 33.75044895 34.97304573 38.51484018 C 32.81746020 35.82443745 47.91369265 C 32.57141027 35.65989254 38.81872248 C 31.81964476 36.06134687 46.96144322 C 31.66537892 35.76126071 44.47450611 C 32.32465436 35.32139243 41.29771517 C 31.36715338 34.77766804 42.14591918 C 31.42770205 34.70795370 43.60309938 C 30.24904416 34.40769255 41.32881812 C 31.34925831 33.51704168 44.40100459 C 30.57187113 34.75633500 39.98906497 C 31.55274569 33.89671747 45.75549050 C 31.31901227 38.97788330 42.84891599 C 35.10358928 37.65123397 41.41581665 C 32.40195133 39.73645646 43.29603631 C 35.98433421 37.11367054 42.35494649 C 33.27588871 39.15601074 44.21338362 C 35.64551758 35.89878340 42.95271249 C 33.03775616 37.85312334 44.63567129 C 34.45044220 35.28501322 42.59805394 C 33.61587345 35.91478060 41.65652199 C 31.92148047 37.16719528 44.12826533 H 30.10550154 37.25127282 46.42401180 H 31.19070419 37.19739593 38.22341481 H 30.22246211 38.65544732 48.47420303 H 31.98905934 38.23198478 50.17797260 H 35.38660475 34.76609512 37.13246357 H 33.64785341 36.41082566 49.81069846 H 34.10231136 34.19076184 39.18640724 H 33.55473463 35.04299328 47.73300478 H 30.61098292 39.39624884 42.12910079 H 35.33645874 38.59589709 40.91726639 H 32.55453162 40.75053580 42.92861653 H 36.91171738 37.62965107 42.60118804 H 34.14150743 39.70440310 44.58477269 H 36.30958972 35.43060937 43.67970343 H 33.71750530 37.35910701 45.32748302 H 34.15469875 34.33150421 43.03245878 NAME = C22H26O6:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H26O6/c1-11(2)15-7-6-14-9-18(28-21(14)26)22(5)10-16(22)17(24)8-12(3)19(25)20(15)27-13(4)23/h8-9,15-16,18,20H,1,6-7,10H2,2-5H3/b12-8-/t15-,16-,18+,20+,22+/m1/s1 # SMILES : CC(=O)O[C@H]1[C@H](CCC2=C[C@H](OC2=O)[C@@]2([C@@H](C(=O)/C=C(\C1=O)/C)C2)C)C(=C)C # Smarts: Unknown # Reference code: GIQKOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.57580437 39.84819219 40.40477794 H 42.14485014 39.10596901 47.34623353 H 43.44951930 39.53844871 48.56455985 H 40.15128066 39.80588667 46.26429957 H 44.71123200 38.97343293 41.05628156 H 43.61198824 39.73827764 39.89540024 O 44.33838436 40.84223667 44.36298149 O 40.46840809 42.90884256 47.53404917 O 40.02131698 44.27522112 45.78474906 O 43.39697533 41.28170811 41.86427634 C 41.88046068 42.74323951 43.09458142 C 43.35738269 42.37750039 42.78995181 C 44.10678411 42.00782446 44.08339520 C 44.51042785 43.14654442 44.97483678 C 44.63588372 42.98158520 46.31058142 C 44.37771466 41.79189343 47.18079259 C 43.06512563 41.11024228 47.05511286 C 42.03942049 41.19742906 48.20239448 C 40.60609732 41.47899927 47.74228820 C 40.19951502 40.87992563 46.43418075 C 39.97635457 41.84390914 45.52684707 C 39.70244868 41.72190239 44.06109103 C 40.99076287 41.48425415 43.24088981 C 41.32676564 43.73995927 42.08667733 C 40.77814029 44.88534392 42.51424029 C 41.40970916 43.39789645 40.62237091 C 44.82631397 44.47168529 44.33039959 C 42.39517073 41.86856619 49.51133383 C 40.14172887 43.15195703 46.22113049 C 44.60582391 41.08465987 41.25856611 H 41.89655958 43.26124148 44.06610616 H 43.86232534 43.23870142 42.33411426 H 42.61466498 41.18427463 46.07104469 H 39.91069901 41.20761603 48.55617549 H 39.02146549 40.87607536 43.89162045 H 39.19277911 42.62899656 43.70569010 H 40.71434947 41.11829257 42.24310860 H 41.56835224 40.67264893 43.70707167 H 40.70535832 45.12210249 43.57562883 H 40.36187895 45.60692337 41.80978744 H 40.88737694 44.14874903 40.01832989 H 42.45268993 43.35185348 40.27375098 H 40.96934559 42.41416942 40.40372270 H 45.55153347 44.35560559 43.51211920 H 43.92512894 44.93817215 43.90292273 H 43.44706869 41.69947307 49.76755478 H 42.21834992 42.95040481 49.46196551 H 41.77755963 41.45785341 50.32343482 H 45.39540903 39.88021930 39.68203017 O 45.20049538 41.51985043 48.05010216 O 45.55856242 41.81869585 41.41787997 H 45.03312226 43.82125433 46.88818509 H 45.24236827 45.16832320 45.06667441 NAME = C30H28N2O4:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C30H28N2O4/c1-29(2,3)21-11-7-9-13-23(21)31-25(33)17-15-19-20(16-18(17)26(31)34)28(36)32(27(19)35)24-14-10-8-12-22(24)30(4,5)6/h7-16H,1-6H3 # SMILES : O=c1c2cc3c(=O)n(c(=O)c3cc2c(=O)n1c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C # Smarts: Unknown # Reference code: GIXLOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.85348496 17.94909554 14.45816456 N 13.31013719 16.96853515 12.40131244 C 12.66707429 15.77192552 12.86871083 C 13.64280966 17.18478230 11.04131643 C 14.57612601 18.90635498 12.33306552 C 14.42210337 18.45786841 11.01593506 C 13.52567094 14.69169604 13.09235466 C 13.90001344 17.93562832 13.24488744 C 11.27272031 15.67369717 13.07669095 C 11.67058610 13.33922170 13.75104665 C 14.94610869 19.14563042 9.92496315 C 13.03897115 13.46858325 13.53612075 C 10.26527054 16.83183695 12.89888108 C 10.82100114 14.41959454 13.52334178 C 8.81045474 16.31602603 12.90575272 C 10.45299582 17.58651894 11.56213457 C 10.41366938 17.81356719 14.08420518 H 11.25314575 12.39340875 14.09623716 H 13.71823864 12.63459159 13.70697474 H 9.75926852 14.27375631 13.70088006 H 8.13474480 17.16430210 12.73557930 H 8.52419366 15.86817881 13.86619821 H 8.62941867 15.58086659 12.10938978 H 11.32385158 18.24991063 11.56829065 H 9.57530408 18.22086826 11.37868508 H 10.55393370 16.89434907 10.71672582 H 11.41599032 18.24942658 14.14739315 H 9.68892222 18.63430431 13.98306432 H 14.82589642 18.79653023 8.90032248 H 10.22012969 17.30294308 15.03708667 H 15.62098538 24.38761392 9.66640677 H 14.59050331 14.83154692 12.90819328 H 19.99135900 21.91621775 7.53751339 O 16.86860865 22.75599254 12.46055687 O 16.35800373 21.27006530 8.11643549 N 16.90135149 22.25062569 10.17328761 C 17.54441439 23.44723532 9.70588923 C 16.56867902 22.03437854 11.53328363 C 15.63536267 20.31280586 10.24153454 C 15.78938532 20.76129243 11.55866499 C 16.68581775 24.52746480 9.48224540 C 16.31147525 21.28353252 9.32971261 C 18.93876838 23.54546367 9.49790911 C 18.54090259 25.87993913 8.82355340 C 15.26537999 20.07353042 12.64963691 C 17.17251754 25.75057759 9.03847931 C 19.94621814 22.38732389 9.67571898 C 19.39048754 24.79956629 9.05125828 C 21.40103394 22.90313480 9.66884733 C 19.75849287 21.63264190 11.01246549 C 19.79781931 21.40559365 8.49039487 H 18.95834294 26.82575208 8.47836289 H 16.49325005 26.58456924 8.86762531 H 20.45222017 24.94540453 8.87372000 H 22.07674389 22.05485873 9.83902075 H 21.68729503 23.35098202 8.70840185 H 21.58207001 23.63829424 10.46521028 H 18.88763710 20.96925021 11.00630941 H 20.63618460 20.99829257 11.19591497 H 19.65755498 22.32481176 11.85787424 H 18.79549837 20.96973425 8.42720691 H 20.52256646 20.58485652 8.59153574 H 15.38559226 20.42263061 13.67427757 NAME = C14H10N4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10N4/c15-5-9(6-16)11-1-3-13-12(2-4-14(11)13)10(7-17)8-18/h13-14H,1-4H2/t13-,14-/m1/s1 # SMILES : N#CC(=C1CC[C@H]2[C@@H]1CCC2=C(C#N)C#N)C#N # Smarts: Unknown # Reference code: GOCHUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.39058445 14.12230936 21.88524952 H 26.99302225 13.18679397 24.60919655 N 32.46029966 14.99708014 23.56906798 C 27.68105687 15.73421762 26.75693649 H 27.48956461 16.81590170 26.70155246 C 26.53603724 15.00257455 27.39354429 C 26.15051179 13.81537370 26.55625699 H 25.21360913 14.05865136 26.02442302 H 25.93292876 12.92167391 27.15611324 C 27.30512151 13.63748969 25.55676605 H 28.08634157 12.99318154 25.98378743 C 27.85071681 15.08265331 25.36037478 H 27.26028468 15.58641131 24.58101749 C 29.32146362 15.15381693 25.07155157 C 30.06786888 15.60897509 26.29418969 H 30.36581638 16.66177614 26.14369057 H 31.00034639 15.05252906 26.45762366 C 29.05664113 15.49622841 27.44676386 C 29.88995519 14.85099712 23.87062680 C 31.30345508 14.92513383 23.68429477 C 29.08547409 14.45065815 22.76061019 N 26.75143260 17.48691384 29.81539768 H 29.23762816 16.21286886 28.25427415 H 29.08906022 14.49048748 27.88858694 C 25.93622219 15.36976680 28.56080416 C 24.86346786 14.60518507 29.11107696 C 26.36436168 16.53392685 29.26864943 NAME = C28H18N2O4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C28H18N2O4/c31-29(32)23-14-11-21(12-15-23)28-25(19-7-3-1-4-8-19)17-22-13-16-24(30(33)34)18-26(22)27(28)20-9-5-2-6-10-20/h1-18H # SMILES : O=N(=O)c1ccc(cc1)c1c(cc2c(c1c1ccccc1)cc(cc2)N(=O)=O)c1ccccc1 # Smarts: Unknown # Reference code: GOCLEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.82758964 30.28267582 34.55285863 C 31.63997461 29.61174496 34.84841298 C 30.94682878 29.91670781 36.02090874 C 31.43330013 30.89283167 36.88925124 H 33.37665454 30.04795211 33.64123538 H 31.25745623 28.85106690 34.16852064 H 30.02229164 29.39240661 36.26166642 H 30.88819441 31.13149263 37.80233199 C 33.12880243 32.63782950 37.51353838 C 32.44491157 33.84621689 37.64819757 C 32.92439263 34.85441019 38.54906223 C 34.06814498 34.61550003 39.28965446 C 32.62087907 31.57817564 36.59784265 C 31.18894885 34.07987744 36.88223934 C 29.97130401 34.24941915 37.56038276 C 28.78774528 34.45725578 36.86279184 C 28.82991034 34.50437211 35.47109934 C 30.02169758 34.34661358 34.76740157 C 31.19562842 34.13223604 35.47965760 C 32.23303846 36.16143719 38.69563627 C 31.80495858 36.58936888 39.96166548 C 31.16134747 37.81679633 40.11922788 C 30.94346095 38.64030562 39.01418802 C 31.37631223 38.22995950 37.75144262 C 32.01188942 37.00069135 37.59209928 N 27.57611628 34.72924951 34.72090925 O 26.53624670 34.85755716 35.37165813 O 27.64699904 34.77489066 33.49040140 H 34.24240927 31.78292323 35.18848124 H 29.95429848 34.21497669 38.64891500 H 27.83645939 34.58355233 37.37396388 H 30.01191831 34.39359031 33.68115820 H 32.13409403 34.00634163 34.94217514 H 31.96084320 35.94145141 40.82496591 H 30.82478119 38.12738715 41.10827833 H 30.43891497 39.59847419 39.13548592 H 31.21850339 38.87124910 36.88451941 H 32.34930190 36.69150274 36.60353865 C 36.13347335 30.97810072 38.99118962 C 35.00598362 31.16351646 38.22327680 N 36.84725965 29.68525485 38.90277183 O 37.85026713 29.54386416 39.60785258 O 36.40158170 28.83111766 38.13349848 H 34.66505834 30.35796355 37.57805683 C 34.78184116 33.40324042 39.18742490 C 35.95459032 33.16163413 39.95258785 C 36.63196674 31.96960991 39.86167062 C 34.30668280 32.39220969 38.28892019 H 34.44486410 35.39459235 39.95353091 H 36.31168704 33.94267740 40.62435100 H 37.52927133 31.76637277 40.44046290 NAME = C5H6N2O2(2):GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) # SMILES : Cc1c[nH]c(=O)[nH]c1=O # Smarts: Unknown # Reference code: THYMIN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.27759509 26.31734402 29.34358610 H 22.84753655 25.44973981 30.41154920 H 20.88291959 25.33013858 29.10478258 H 19.07980565 26.46137809 27.87590057 O 24.09793553 27.45750446 31.19611679 O 20.85868138 29.84315945 28.97737441 N 22.45411695 28.62452309 30.07165894 C 23.08226990 27.47272863 30.51856917 C 21.28565725 28.73769574 29.28942460 C 20.67869114 27.45702967 28.91617829 C 19.43439173 27.47775044 28.08585236 H 22.89477759 29.50005831 30.34438267 H 19.60873358 27.99306139 27.13108887 H 18.63289449 28.03130861 28.59442988 NAME = C12H12N4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12N4/c1-3-11-15-7-10(8-16-11)2-4-12-13-5-9(1)6-14-12/h5-8H,1-4H2 # SMILES : C1CC2=N[CH][C](C=N2)CCC2=N[CH][C]1C=N2 # Smarts: Unknown # Reference code: VEXGUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.68697301 26.82258508 21.46347861 N 27.28914213 27.93493724 21.01074208 C 24.60979324 27.74331419 21.37548355 N 25.35626761 26.63821305 21.47523226 H 23.52613712 27.60584704 21.43496869 H 28.53655365 25.79335961 21.72362751 H 27.08313370 24.81735967 22.07231925 C 27.68156231 26.15037872 23.72856040 C 25.58836973 27.40075198 24.49329161 C 26.94272588 27.39647710 24.13189749 H 25.09327032 26.47917760 24.81317587 H 28.74968488 26.25755150 23.95889264 H 27.30990576 25.29240349 24.30401681 C 24.42445068 30.27362130 21.68178453 C 26.51764323 29.02324801 20.91705333 C 25.16328708 29.02752290 21.27844745 H 27.01274266 29.94482238 20.59716907 H 23.35632811 30.16644856 21.45145225 H 24.79610728 31.13159652 21.10632816 C 24.56768628 30.61561160 23.23616572 C 25.41903993 29.60141491 23.94686634 N 24.81687082 28.48906274 24.39960286 C 27.49621971 28.68068583 24.03486139 N 26.74974533 29.78578696 23.93511269 H 28.57987582 28.81815299 23.97537625 H 23.56945927 30.63064033 23.68671742 H 25.02287920 31.60664033 23.33802574 NAME = C7H10(2):GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H10/c1-2-6(3-1)7-4-5-7/h1-5H2 # SMILES : C1CC(=C2CC2)C1 # Smarts: Unknown # Reference code: TIFXOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.49189635 18.19005888 12.80851459 H 15.21746251 16.63095000 10.87968848 C 16.92638753 16.63095000 13.38896581 C 16.42852896 15.53376212 12.46021504 C 16.42852896 17.72813788 12.46021504 H 17.13606304 14.72870410 12.22036686 H 17.13606304 18.53319590 12.22036686 C 16.19499673 16.63095000 11.37596855 H 16.97790399 16.63095000 10.60799662 C 17.63672373 16.63095000 14.50234773 C 18.31672346 15.86113085 15.54949913 C 18.31672346 17.40076915 15.54949913 H 19.25393160 15.35429273 15.30969642 H 19.25393160 17.90760727 15.30969642 H 17.71694489 15.35250334 16.30720205 H 17.71694489 17.90939666 16.30720205 NAME = C21H31N3O5S:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C21H31N3O5S/c1-6-14(2)17(23-20(27)29-13-15-10-8-7-9-11-15)18(30)24-21(3,4)19(26)22-12-16(25)28-5/h7-11,14,17H,6,12-13H2,1-5H3,(H,22,26)(H,23,27)(H,24,30)/t14-,17-/m0/s1 # SMILES : CC[C@@H]([C@@H](C(=S)NC(C(=O)NCC(=O)OC)(C)C)NC(=O)OCc1ccccc1)C # Smarts: Unknown # Reference code: GOMJOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.61746728 21.23205775 17.35167773 C 13.62671295 20.74157825 16.52439217 C 14.09738177 21.52914709 15.47050072 H 11.29611420 22.86938027 17.79435230 H 12.25410819 20.63649622 18.18874689 H 14.05342263 19.75511559 16.70372002 H 14.89264021 21.15946402 14.82342485 S 10.89159582 23.42607797 20.74449987 O 12.63658066 25.93053458 18.10981516 O 10.99306650 25.09199167 16.74414033 N 10.43202790 25.85808561 18.76693302 N 12.66323697 25.36005537 21.35292321 C 10.73186256 26.14661668 20.16133741 C 11.49775236 24.97176548 20.80525243 C 11.46327006 25.64510113 17.89874416 C 11.99595872 24.67659168 15.80054402 C 12.54229745 23.29290926 16.07805435 C 13.56029735 22.79665765 15.25124776 C 9.44313833 26.49497575 20.93495476 C 8.65902572 27.65297201 20.27965072 C 9.40466718 28.98396930 20.15342278 H 9.59713132 25.30727566 18.58676033 H 11.39407300 27.02776773 20.16265037 H 12.89716783 26.34155835 21.22130041 H 13.81054458 24.74150053 19.37241138 H 13.94101516 23.41043633 14.43225241 H 8.80794687 25.59325574 20.89082369 H 14.79081493 23.43449280 17.71346413 H 11.48453039 24.70270812 14.82915645 H 12.81025348 25.41458638 15.79104101 H 8.31744508 27.34213673 19.28147403 H 7.74496623 27.80160993 20.87559936 H 9.76107636 29.35456414 21.12422384 H 8.74437570 29.75475975 19.73489319 H 10.27180504 28.90624519 19.48294983 C 9.75514171 26.76158143 22.41254437 C 13.20501205 23.80743994 23.22495393 H 10.15915832 25.86787580 22.90418333 H 8.84131921 27.05153563 22.94729093 H 10.48563927 27.57354248 22.54113158 H 12.84737901 24.52358125 23.97654945 H 12.38936895 23.12753408 22.95999811 O 15.05702653 22.62859907 21.40637838 O 17.41863334 23.10621578 17.91325469 C 18.79079887 23.53903213 17.81994504 H 15.25602648 22.22129999 18.91220989 H 19.27337568 22.83402521 17.13751201 O 17.01438793 24.82950278 19.33770823 N 14.36345103 23.94528507 19.68287430 C 14.41225619 23.58764641 20.99184377 C 15.21036422 23.30003718 18.71818012 C 16.63208763 23.85691248 18.72446358 H 19.27064395 23.51046877 18.80594770 H 18.84855816 24.56062003 17.42381011 H 15.22065971 26.09675040 21.53811302 C 13.72011511 24.56207376 21.99697700 C 14.81894565 25.56169424 22.40989101 H 15.64797372 25.01817739 22.87503057 H 14.42337143 26.28379213 23.13847392 H 14.02540231 23.21752247 23.64686584 NAME = C22H38O4:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C22H38O4/c1-15(19(23)13-25-9)11-17(21(3,4)5)18(22(6,7)8)12-16(2)20(24)14-26-10/h19-20,23-24H,13-14H2,1-10H3/t11-,12+,19+,20- # SMILES : COC[C@H](C(=C=C(C(C)(C)C)C(=C=C([C@H](COC)O)C)C(C)(C)C)C)O # Smarts: Unknown # Reference code: GOMRIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.89847624 21.16282494 15.60377493 C 29.35418148 19.80988404 20.83371926 C 28.73005783 20.19681003 19.73543831 C 28.10516825 20.65417597 18.67503790 C 28.91369072 21.24912076 17.53579876 H 29.98533003 21.07396317 17.74169297 H 29.50684971 22.61765401 20.60033578 C 28.10331664 17.13009405 19.62826899 H 27.96126799 16.31323512 18.90620350 H 27.62711930 18.02396068 19.21640296 H 27.58164940 16.85748811 20.55612155 C 26.60191566 20.59173103 18.53394565 H 26.16052870 21.59839687 18.47581830 H 26.32567634 20.06325150 17.61110271 H 26.15378126 20.07634941 19.39029860 C 29.57041576 20.88092525 21.94280429 C 29.00017673 22.23983266 21.49839479 H 27.92512213 22.18351146 21.28225230 H 29.14777058 22.97315777 22.30296842 C 28.82994166 20.47094176 23.23407735 H 27.76241072 20.31009480 23.03008168 H 29.23697186 19.56069284 23.68260982 H 28.91532519 21.27328876 23.98084175 O 29.45829625 23.18459594 16.27676323 C 28.70853655 22.75901740 17.41173818 H 29.05839274 23.26783230 18.32867952 H 27.63796763 22.99555569 17.26472863 C 29.23695505 24.54740527 15.95294055 H 29.55043204 25.21425492 16.77587198 H 29.83805613 24.77035556 15.06415010 H 28.17247878 24.74164706 15.72917223 O 29.72227539 15.02902318 25.56076444 C 30.47203427 15.45460176 24.42578897 H 30.12217773 14.94578657 23.50884792 H 31.54260334 15.21806388 24.57279794 C 29.94361714 13.66621395 25.88458712 H 29.63014014 12.99936415 25.06165579 H 29.34251639 13.44326347 26.77337775 H 31.00809354 13.47197250 26.10835513 C 29.61015171 17.33269329 19.89472282 C 30.18039027 15.97378574 20.33913250 H 31.25544490 16.03010655 20.55527490 H 30.03279609 15.24046058 19.53455897 C 30.35062596 17.74267630 18.60344969 H 31.41815696 17.90352289 18.80744542 H 29.94359614 18.65292532 18.15491709 H 30.26524219 16.94032923 17.85668539 O 30.64323815 17.61071099 25.52364553 H 30.28209490 17.05079471 26.23375183 C 29.82638644 18.40373464 21.00380763 C 30.45051073 18.01680875 22.10208824 C 31.07540104 17.55944307 23.16248832 C 30.26687947 16.96449831 24.30172812 H 29.19523998 17.13965546 24.09583450 H 29.67371721 15.59596470 21.23719161 C 31.07725074 21.08352499 22.20925828 H 31.21929900 21.90038378 22.93132401 H 31.55344835 20.18965843 22.62112416 H 31.59891799 21.35613136 21.28140587 C 32.57865374 17.62188826 23.30357936 H 33.02004099 16.61522252 23.36170626 H 32.85489369 18.15036782 24.22642211 H 33.02678732 18.13727004 22.44722607 NAME = C26H9Cl17:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C26H9Cl17/c27-12-13(28)15(30)20(35,14(12)29)4-5-1-2-6-7(3-5)9-11(24(39)19(34)17(32)22(9,37)26(24,42)43)10-8(6)21(36)16(31)18(33)23(10,38)25(21,40)41/h1-3,8-11H,4H2/t8-,9-,10-,11-,21-,22-,23+,24+/m1/s1 # SMILES : ClC1=C(Cl)[C@](C(=C1Cl)Cl)(Cl)Cc1ccc2c(c1)[C@@H]1[C@H]([C@H]3[C@@H]2[C@@]2(Cl)C(=C([C@@]3(C2(Cl)Cl)Cl)Cl)Cl)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl # Smarts: Unknown # Reference code: GORDAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 27.98440490 26.91521725 36.02749463 Cl 29.77114218 27.07421618 33.07148887 Cl 32.53194849 32.51566817 31.02131979 Cl 29.36297910 32.32247844 31.99029915 Cl 31.37901967 35.66273942 30.33147935 Cl 33.81444423 35.63995930 31.87006402 Cl 27.69117150 29.24864304 31.45262342 C 32.09999809 35.15068074 31.87222291 Cl 28.48381030 35.30047486 33.46757465 Cl 31.09098170 37.35120630 33.32666044 Cl 33.03442198 37.06730420 36.63549664 Cl 35.05513515 34.44493852 36.42512032 Cl 33.46995219 31.72728388 37.81136338 Cl 30.44887864 32.68308202 38.83484209 Cl 29.97461828 36.04199812 38.06661016 Cl 32.34164648 35.42462749 39.58816931 Cl 27.01419623 30.12534801 36.85993088 C 32.48400366 33.53315605 33.68228103 H 33.57323304 33.44799957 33.57732081 C 32.13211641 34.93385772 34.27521907 H 33.06005080 35.51446217 34.34548339 C 31.42969613 35.00638484 35.63214159 H 30.67543098 35.80097113 35.57921893 C 30.74094652 33.72270936 36.19171278 H 29.66423059 33.90536992 36.30063652 C 30.32703307 31.28372560 35.87984902 H 29.56241018 31.38064754 36.64786867 C 30.66374817 30.01281789 35.41534035 C 31.69922504 29.90796489 34.47999621 H 32.02227976 28.92730468 34.13114549 C 32.30940557 31.05037128 33.97894225 H 33.08818132 30.94937804 33.22541561 C 31.93367190 32.33179425 34.40853459 C 30.98236109 32.43934951 35.43632333 C 31.87749808 33.64110296 32.20911956 C 30.36233332 33.63619371 32.36721682 C 30.02095240 34.80864845 32.93517785 C 31.30213694 35.61255966 33.13364463 C 32.40117536 35.43011739 36.78607782 C 33.44477319 34.33014617 36.95532528 C 32.82462748 33.26201402 37.49253103 C 31.35767534 33.63794156 37.66386243 C 31.51530523 35.14627995 38.04023529 C 29.97558409 28.78366802 35.96270878 H 30.62658618 27.90625586 35.85685717 H 29.76367220 28.90586015 37.03339548 C 28.63607032 28.43957385 35.27125062 C 28.74492342 28.23601541 33.77129325 C 27.92527395 29.09953320 33.13245715 C 27.20304423 29.91245337 34.13287077 C 27.58099504 29.52538796 35.37139105 NAME = C21H25N3O3S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C21H25N3O3S/c1-21(2,19(28)24(3)17-12-8-5-9-13-17)23-18(25)14-22-20(26)27-15-16-10-6-4-7-11-16/h4-13H,14-15H2,1-3H3,(H,22,26)(H,23,25) # SMILES : O=C(NCC(=O)NC(C(=S)N(c1ccccc1)C)(C)C)OCc1ccccc1 # Smarts: Unknown # Reference code: GOSLIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.46376928 21.50196422 18.48402571 H 12.09944927 20.46680189 16.69089191 H 10.48006567 21.03248900 18.49642033 H 11.70979263 21.23713378 14.61302315 C 11.82852142 22.39372788 19.49420270 C 13.10423863 22.96141448 19.48862923 H 11.12933845 22.64680677 20.28958918 H 13.39842193 23.64706531 20.28039009 H 15.57350278 19.59863917 16.55808402 S 15.46715412 20.86317656 14.00637344 O 14.52545241 24.86689572 16.08057805 N 12.75702916 23.54602230 15.44629017 N 14.57517448 21.46311721 16.41006167 C 12.33132808 25.40561095 16.93378067 C 13.32959539 24.58002963 16.11440379 C 13.39426805 22.64415462 14.47287116 C 14.45891851 21.66437386 15.06873176 C 13.61989359 21.80107308 17.43099129 C 12.25770690 21.80856653 13.85195571 C 14.03836228 23.50816708 13.36691050 C 15.69212770 20.63953594 16.89193722 H 11.79273110 23.33977796 15.68163776 H 11.78859346 26.07217082 16.23916861 H 11.58279369 24.76630148 17.42306538 H 12.67957109 21.10226551 13.13024734 H 11.55167839 22.47007388 13.33157603 H 14.86821630 24.09925562 13.76557950 H 13.27247368 24.18913277 12.97218554 H 14.41316666 22.86997489 12.56294619 H 15.69825564 20.68079257 17.98498940 H 16.63743443 21.01407391 16.48146952 O 11.35982060 26.14056918 19.48608584 O 13.47591624 26.88392448 20.00172143 N 13.05083736 26.14930730 17.93486356 C 13.99798285 22.66928145 18.46181447 C 12.51879028 26.36282395 19.16595036 C 13.05930523 27.03153571 21.38466799 C 13.18973653 25.73563536 22.14347726 C 14.45573868 25.24309442 22.48952035 C 14.58650571 24.02006042 23.14670635 C 13.44910050 23.27734323 23.47302142 C 12.18377841 23.76465579 23.14139856 C 12.05533142 24.98538094 22.47713269 H 14.05683369 26.21627185 17.79411256 H 14.97995873 23.13925766 18.43089981 H 15.34501506 25.82078980 22.23218335 H 15.57647112 23.64625146 23.40812711 H 13.54998778 22.32116581 23.98624659 H 13.73644646 27.79652361 21.78328044 H 12.02759956 27.40244399 21.41335709 H 11.29361325 23.18869086 23.39519750 H 11.07168358 25.35591623 22.18944513 NAME = C24H23N2O2P:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C24H23N2O2P/c1-19-18-23(26(25-19)20-12-6-3-7-13-20)24(28-2)29(27,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,24H,1-2H3/t24-/m0/s1 # SMILES : CO[C@@H](P(=O)(c1ccccc1)c1ccccc1)c1cc(nn1c1ccccc1)C # Smarts: Unknown # Reference code: GOXJOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.58516105 40.66269492 25.03772399 C 28.88311866 40.95924079 24.89238044 C 29.74832497 40.13284917 23.99887921 C 29.61190990 45.41073340 24.43351761 H 28.72996782 45.19294627 23.83175526 H 30.61412841 39.72848948 24.54170723 H 29.17146678 39.29557781 23.59033706 H 30.13702089 40.72656535 23.15947431 P 27.79827129 45.25257774 26.47931636 O 28.90763846 43.58048739 28.28277891 N 27.09012455 41.60431411 25.88166111 C 29.22979092 42.09630829 25.65361118 C 28.05975588 42.49164174 26.28578447 C 25.72400565 41.53385699 26.27300176 C 25.20603288 40.29997738 26.68103094 C 23.87124572 40.21151347 27.06847715 C 23.05707921 41.34735024 27.05817570 C 23.58080724 42.57060761 26.63832838 C 24.91181869 42.67172216 26.23025339 C 27.86767492 43.56869086 27.30510546 C 29.46768244 45.54117127 25.82177708 C 27.47112057 46.47830820 27.78775982 C 26.54548100 47.47846765 27.45481992 C 26.22992469 48.47650807 28.37621400 C 26.83008371 48.48089936 29.63652252 C 27.74418530 47.48157405 29.97610619 C 28.06776486 46.48215903 29.05828078 C 28.84573837 42.45658540 29.15992026 H 30.20073977 42.56727881 25.75374885 H 25.85573439 39.42682648 26.68059412 H 23.46633008 39.25077540 27.38621891 H 22.01445542 41.27488508 27.36700278 H 22.94624169 43.45607661 26.60536576 H 25.31409307 43.61407392 25.85345916 H 26.87901840 43.45794262 27.79021665 H 26.07431153 47.45285042 26.47229818 H 25.51009139 49.25048821 28.10986439 H 26.58132613 49.26006148 30.35720591 H 28.20668290 47.47701620 30.96327957 H 28.76583264 45.69385051 29.33325675 H 27.88933913 42.43638858 29.71044952 H 29.67275781 42.56820185 29.86967023 H 28.96414310 41.51032969 28.60844158 C 31.98245023 45.83616670 24.63863022 C 30.86772857 45.55990812 23.84533601 H 32.96416658 45.95195578 24.17894939 H 30.97535201 45.45877167 22.76542074 C 30.58758433 45.82361886 26.61547955 C 31.84070746 45.96980200 26.02215859 H 30.48793558 45.92930379 27.69413199 H 32.70988035 46.19124264 26.64152448 NAME = C3H5N3S:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) # SMILES : Cc1nnc(s1)N # Smarts: Unknown # Reference code: TIJLAZ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 8.41485786 25.84032525 18.20944917 C 8.46260848 24.74517003 19.04141692 H 8.09666461 25.68190144 17.26055079 N 9.32913497 24.62330215 20.01809518 N 9.12715923 23.50002985 20.76245503 C 8.13257818 22.76118473 20.36093683 C 7.72887711 21.47639401 20.99865750 H 8.40341735 21.28766879 21.84136319 H 7.79850609 20.63412676 20.29630332 H 6.69719596 21.51411929 21.37472756 H 9.25085352 26.41541245 18.26992504 NAME = C12H10N2O:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H10N2O/c15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9,15H/b14-12+ # SMILES : O/N=C(/c1ccccn1)\c1ccccc1 # Smarts: Unknown # Reference code: VEXMOA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.23224721 50.51313832 43.68981147 H 39.33358797 52.24891536 41.92270025 H 38.69932601 47.00819510 43.57732702 N 40.21723926 47.71950565 44.37731254 C 41.16890684 49.68551687 43.22067832 C 40.10454450 50.57878758 43.04125967 C 40.16346609 51.55306533 42.04633421 C 41.27815810 51.63724471 41.21036373 H 41.32061729 52.39660132 40.42952435 C 42.34016048 50.74737566 41.38103896 H 43.21515018 50.80882488 40.73395343 C 42.29031217 49.78353863 42.38602998 H 43.12767332 49.10075995 42.52777958 C 41.11987677 48.64323637 44.27811933 N 42.88464839 49.74065924 45.48868082 C 42.16954334 48.61175935 45.33143136 C 42.39065095 47.46360663 46.11287993 H 41.79522300 46.57061730 45.93519655 C 43.37141136 47.50237937 47.09548220 H 43.56467373 46.62631707 47.71493951 C 44.11075009 48.67445481 47.26895198 C 43.82761460 49.75763571 46.43749219 H 44.38583465 50.69234914 46.53539561 H 44.89257884 48.74694150 48.02418345 NAME = C25H33BrO4Si:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C25H33BrO4Si/c1-15(2)31(16(3)4,17(5)6)30-20-11-8-18(9-12-20)24-23(25(27)28-7)21-14-19(26)10-13-22(21)29-24/h8-17,23-24H,1-7H3/t23-,24-/m0/s1 # SMILES : COC(=O)[C@@H]1[C@@H](Oc2c1cc(Br)cc2)c1ccc(cc1)O[Si](C(C)C)(C(C)C)C(C)C # Smarts: Unknown # Reference code: GUGYAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 74.20540549 73.77958560 68.96439625 C 73.39300927 72.97120117 68.17705161 C 73.95798303 72.40161419 67.03181456 H 72.35282214 72.79016411 68.44125995 H 73.35295656 71.76794785 66.38631431 H 74.65360198 73.36036196 72.38388189 H 74.14407407 75.77520772 78.79527898 Br 76.02899915 71.86212393 65.13050888 O 77.04462176 72.88522614 70.83541466 C 75.29365152 72.64661230 66.70860991 C 76.10851086 73.45165834 67.50941096 C 75.54225255 74.02095139 68.64212506 C 77.08866158 74.07951049 70.63614289 H 77.15358306 73.61530895 67.25227069 C 74.84776952 74.33975926 72.81846124 C 75.00876496 74.46586232 74.19430427 C 78.80484623 74.32043882 72.24015979 C 76.28489735 73.88707198 78.51398228 H 74.93857359 73.59728609 74.84834649 H 78.19702255 74.06096199 73.11687001 H 79.29167602 73.41760591 71.85385190 H 75.45394701 73.59947136 77.85458267 H 76.14725896 73.35632264 79.46861116 H 77.21098442 73.50816128 78.06008232 C 74.84374360 75.34147640 70.49161992 C 76.14641569 74.86753137 69.73075263 H 74.55712748 76.31555454 70.06216469 H 76.68300221 75.75054804 69.36311590 Si 76.64524599 76.32276728 77.10664031 O 75.37349328 75.80225469 76.12128035 O 77.97007585 74.92324883 71.22951573 C 74.93493026 75.46238354 71.98473750 C 75.25912153 75.71971842 74.76801266 C 75.32685210 76.85050063 73.94234303 C 75.16557164 76.71300123 72.56551928 C 78.29572046 75.74076808 76.33348597 C 78.78412520 76.62880563 75.17639760 C 79.41928640 75.54508962 77.36761976 C 76.30774510 75.41047088 78.73684776 C 75.02414790 75.87256258 79.44680977 C 76.58236551 78.22108952 77.24524384 C 75.16452700 78.79986359 77.38464864 C 77.51920826 78.74673344 78.34688180 H 75.49197067 77.83349629 74.38138174 H 75.21921299 77.59970318 71.93122617 H 79.54292459 75.08250071 72.50184321 H 78.05187159 74.74736442 75.91337956 H 78.04559418 76.71660331 74.36941705 H 79.70680469 76.21639791 74.73839620 H 79.02549008 77.64515435 75.52095815 H 79.70062961 76.49261527 77.84945938 H 80.32650606 75.15361280 76.88125102 H 79.14725944 74.84087035 78.16441929 H 77.16305127 75.64867186 79.39417092 H 75.08273476 76.91858907 79.77380518 H 74.83651987 75.26081361 80.34319172 H 76.98319502 78.57368643 76.27742213 H 74.47704188 78.40515529 76.62489599 H 75.18236000 79.89628120 77.28368875 H 74.72550718 78.57433301 78.36541556 H 77.20717677 78.40155257 79.34354208 H 77.51853664 79.84756809 78.37230642 H 78.55981328 78.42648866 78.19951773 NAME = C5H9NO(2):GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 # SMILES : O=C1CCCN1C # Smarts: Unknown # Reference code: TIPVOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.41858969 26.15932613 29.07748563 H 12.77373769 25.85287684 28.24667347 H 12.85389668 25.98832726 30.00719328 N 15.06390653 27.81230022 29.25848722 C 13.72366949 27.65451062 28.99127332 C 14.79461115 25.48216131 29.09456983 C 15.74475075 26.57893672 29.61569464 C 15.67612355 29.10856638 29.41908697 H 15.08783064 25.19707554 28.07534980 H 14.83264360 24.57967901 29.71503886 H 15.89111264 26.51505169 30.71075196 H 16.74009388 26.53237220 29.14892216 H 16.56840741 29.20516379 28.78291073 H 15.97449404 29.28417073 30.46576681 H 14.93745080 29.86389949 29.12696031 NAME = C5H7N3S2:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C5H7N3S2/c1-6-4(9)8-5-7-2-3-10-5/h2-3H,1H3,(H2,6,7,8,9) # SMILES : CNC(=S)Nc1nccs1 # Smarts: Unknown # Reference code: TIRMOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.50217591 28.68907947 40.35644253 H 23.52599086 29.41760927 40.56530999 H 21.28782977 27.61398124 40.27885345 H 20.66752322 29.15661274 40.89727782 H 21.57327238 29.12040638 39.35200686 S 21.91526807 27.69012977 43.27291122 C 22.99111335 28.51285384 42.29430554 N 25.29077004 29.95977564 40.98153119 C 26.49060209 30.55990409 40.68550018 C 27.43160381 30.54402951 41.67341544 H 26.62918426 31.00693866 39.70406307 H 28.43661575 30.94976603 41.66838077 S 26.80732055 29.73606089 43.07041751 N 24.25914182 28.81698327 42.80742565 C 25.30264793 29.47636968 42.20558479 H 24.37446859 28.48356214 43.75887323 NAME = C31H28NOP2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C31H28NOP2/c33-35(30-22-12-4-13-23-30,31-24-14-5-15-25-31)26-34(28-18-8-2-9-19-28,29-20-10-3-11-21-29)32-27-16-6-1-7-17-27/h1-25,34H,26H2 # SMILES : O=P(c1ccccc1)(c1ccccc1)CP(c1ccccc1)(c1ccccc1)[N]c1ccccc1 # Smarts: Unknown # Reference code: GUPNUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.30341957 36.87093234 39.05891492 H 47.95978084 37.21172934 40.03532743 C 47.97729075 37.60036935 37.91797989 H 47.40052484 38.51866825 38.02363892 C 47.82528697 39.81883504 35.43052116 H 47.41989811 40.25158562 34.50488859 H 47.06044285 39.95304132 36.20839351 C 46.34855736 37.50889031 34.65573978 C 46.11475613 37.18605275 33.31278536 H 46.94811362 37.22492693 32.61105986 C 44.83813675 36.80683265 32.89553013 H 44.66341207 36.55238790 31.85004675 C 43.79001356 36.74783290 33.81520261 H 42.79357865 36.44908675 33.48948174 C 44.02005616 37.06316326 35.15667906 H 43.20547616 37.00721983 35.87886748 C 45.29456853 37.44086642 35.57741719 H 45.46523591 37.66366964 36.63102861 H 49.48063971 41.69094873 38.66488969 C 48.57252040 42.22364447 36.78502364 C 48.82656809 42.39547111 38.15111040 C 48.24477119 43.45974349 38.84262393 H 48.45324447 43.59361440 39.90401293 C 47.39993570 44.34867245 38.17681956 H 46.94458089 45.17807845 38.71802737 C 47.13664537 44.17665887 36.81499585 H 46.47604002 44.86971842 36.29390511 C 47.72191794 43.11965703 36.11976683 H 47.52251050 42.99955960 35.05381032 H 51.42008137 40.27456780 31.52167507 P 49.30887431 40.76064802 35.95895549 O 49.01146145 37.71921281 33.99137262 N 50.12585672 39.79346548 36.88621273 C 48.43339432 37.18070968 36.66143505 C 49.22267071 36.02894381 36.55999723 H 49.59680117 35.72693097 35.58208393 C 49.54983160 35.30259228 37.70545620 H 50.17459136 34.41351073 37.62163758 C 49.08908865 35.72044339 38.95453595 H 49.35131866 35.15739656 39.85018506 C 50.13313825 41.40907196 34.46416555 C 50.44413291 40.52067507 33.42196509 H 50.11023722 39.48089639 33.46874954 C 51.18674084 40.96785077 32.32979432 C 51.36746715 39.90756731 37.48197703 C 52.17210793 41.06976810 37.47457574 H 51.82282609 41.96325269 36.95605393 C 53.40912812 41.09270520 38.11719654 H 54.00681039 42.00513693 38.08963265 C 53.88539362 39.96647393 38.79055463 H 54.85242242 39.98858579 39.29200202 C 53.09969559 38.80916607 38.80789847 H 53.45564890 37.91787100 39.32688424 C 51.86610766 38.77568466 38.16654132 H 51.25581239 37.87336326 38.17573247 H 52.21946196 42.63117943 31.41731870 C 51.63560821 42.28892029 32.27195259 C 51.34102377 43.16995353 33.31366252 H 51.69542086 44.20015754 33.27790993 C 50.59314436 42.73362799 34.40669376 H 50.36870398 43.42848364 35.21586448 NAME = C14H12N2O2(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12N2O2/c1-16(2)12-8-13(10-6-4-3-5-7-10)18-14(17)11(12)9-15/h3-8H,1-2H3 # SMILES : N#Cc1c(=O)oc(cc1N(C)C)c1ccccc1 # Smarts: Unknown # Reference code: GUQYIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 40.63260675 57.36527539 49.87583497 N 37.89504186 55.77583259 51.51249031 N 40.12307472 56.13277896 54.51099048 C 41.01304340 57.15203719 51.00106476 C 40.25040946 56.64559256 52.12183726 C 40.82664323 56.50010899 53.40413981 C 42.22732201 56.76862345 53.52922712 H 42.71015029 56.71755207 54.49778350 C 42.96001767 57.20203449 52.46198794 C 44.38939665 57.54269579 52.50061057 C 45.22590025 57.06736398 53.52609564 H 44.82851212 56.40266419 54.29251908 C 46.57366254 57.41036383 53.55476653 H 47.21110660 57.02745484 54.35130279 C 47.11192604 58.22970702 52.55879614 C 38.94907548 56.19250069 51.79355694 C 38.68701874 56.35270983 54.65783727 H 38.34341928 57.12502219 53.96529075 H 38.10087588 55.44026403 54.47960961 H 38.49804431 56.70206269 55.68234424 C 40.79355134 55.64956853 55.71021461 H 41.70007373 55.09160642 55.45435308 H 40.11752586 54.96039296 56.23095628 H 41.05268020 56.46558231 56.40650485 H 48.16852970 58.49528179 52.58174978 C 46.29236259 58.69702665 51.53012866 H 46.70624154 59.33216476 50.74741435 C 44.94262586 58.35595655 51.49602662 H 44.30307611 58.71883378 50.69404162 NAME = C6H8N4S:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C6H8N4S/c1-7-6(11)10-5-8-3-2-4-9-5/h2-4H,1H3,(H2,7,8,9,10,11) # SMILES : CNC(=S)Nc1ncccn1 # Smarts: Unknown # Reference code: TIRNAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.98751816 25.75311466 14.89795082 C 21.95606549 26.55471907 15.37152525 N 21.60104482 23.84053846 15.31535127 H 23.50002089 23.67072564 14.53927475 H 23.92831421 26.17259499 14.55016853 S 17.08201214 23.60660936 17.11309860 C 18.31306655 24.65628118 16.69617728 C 20.66634886 24.71249619 15.75504356 C 17.11551736 26.70010265 17.32677395 N 19.49995501 24.12147336 16.18053509 N 18.26881023 25.99293491 16.81216601 N 20.79140002 26.05523140 15.80327779 H 19.48700191 23.10771425 16.11127189 H 19.11135176 26.49995539 16.51107712 H 22.05271194 27.64192799 15.41245869 H 16.22556018 26.50615743 16.71164725 H 16.88344348 26.38404794 18.35353317 H 17.33978299 27.77254127 17.31665584 NAME = C28H30N4O6S:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C28H30N4O6S/c1-18-11-13-20(14-12-18)39(36,37)29-15-21-22(16-29)28(4)26(2,23(33)38-5)17-27(21,3)31-24(34)30(25(35)32(28)31)19-9-7-6-8-10-19/h6-14H,15-17H2,1-5H3/t26-,27+,28+/m1/s1 # SMILES : COC(=O)[C@@]1(C)C[C@@]2(C)C3=C([C@]1(C)n1n2c(=O)n(c1=O)c1ccccc1)CN(C3)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: GUZRAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.50960125 65.36533924 32.03516603 N 31.76788469 64.73374415 32.14434747 N 32.43307523 63.48590878 32.02849040 N 30.27940956 63.17838108 31.59894251 C 33.88916976 65.89844203 32.32756292 C 34.58257269 64.48966799 32.31393259 H 34.85478468 64.22495059 31.28367770 C 33.75647249 66.44581386 30.89475551 H 33.06507133 65.81856625 30.31911521 H 33.37635430 67.47470861 30.88502027 H 34.73104468 66.44475212 30.39604572 C 34.31665532 62.01927120 32.80189229 H 34.55316881 61.75464003 31.76525647 H 31.44805446 67.44070223 32.11516266 C 30.40612260 64.54169484 31.96157184 C 31.49960364 62.49285919 31.77032876 C 29.09555329 62.59428312 31.07115707 C 28.22458050 63.37157251 30.29629562 H 28.44755251 64.41977572 30.11772916 C 27.06150867 62.80163045 29.78397921 H 26.38602513 63.41647728 29.18957592 C 26.76256928 61.45909692 30.02133123 H 25.85210174 61.01850360 29.61633413 C 27.64435192 60.68534421 30.77600778 H 27.42949248 59.63305106 30.96104324 C 28.80634747 61.24383037 31.30686935 H 29.49919881 60.63695910 31.88164812 S 31.40631470 63.57431858 37.46540279 O 34.52400385 67.27623293 34.26658567 O 35.93060958 67.09179942 32.50867464 O 31.80735705 62.23988686 37.86297896 O 31.14217342 64.61800529 38.43245347 N 32.64166723 64.15008480 36.48931432 H 35.50650544 64.49817137 32.90557881 C 33.65766866 63.38875227 32.88417424 C 33.23993906 63.82313107 34.26488688 C 33.34718290 63.17879203 35.61114301 H 32.88566542 62.18342151 35.67501869 H 34.39294129 63.06045474 35.94411028 C 32.35918971 65.41268926 35.75006388 H 31.31892322 65.73371662 35.90101549 H 33.00985206 66.22660442 36.10318455 C 32.67183215 65.03187236 34.33677116 C 32.46685466 65.73476258 33.01776901 H 33.67978098 61.23037098 33.21213076 H 35.25192159 62.05550582 33.37647063 C 31.66451256 67.02858119 33.10541321 H 30.70540575 66.85643372 33.60187210 H 32.24250250 67.75574281 33.68442807 C 34.77085070 66.83361544 33.16277174 C 29.97974519 63.46315828 36.40230410 C 29.79730666 62.34889054 35.57890742 H 30.46890161 61.49531525 35.65756086 C 28.72768513 62.32764502 34.68626524 H 28.57545384 61.45235547 34.05584516 C 27.84004755 63.40751985 34.58203246 C 28.03685710 64.50816614 35.42882820 H 27.34919287 65.35339603 35.37677302 C 29.08851174 64.54076877 36.33803768 H 29.21791547 65.38313073 37.01573960 C 26.70822129 63.40182022 33.59424841 H 25.75298779 63.63382653 34.08550463 H 26.61184987 62.43453233 33.08907774 H 26.87613185 64.16531530 32.82188076 C 36.87063465 67.91967448 33.22609860 H 37.16021822 67.44398665 34.17107989 H 37.73381131 68.01804772 32.56268573 H 36.43329840 68.90217786 33.44015943 NAME = C8H8ClO2P:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H8ClO2P/c9-5-12(10)6-11-7-3-1-2-4-8(7)12/h1-4H,5-6H2/t12-/m1/s1 # SMILES : ClC[P@@]1(=O)COc2c1cccc2 # Smarts: Unknown # Reference code: VEZBUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.83043861 44.31728897 48.46971964 C 45.44831732 44.84274504 47.23911106 H 46.15839968 44.72609495 50.56397190 H 46.11115897 43.26865562 48.55406543 H 45.43364940 44.21496251 46.34792155 Cl 41.71935203 46.60316597 46.63805239 P 44.58214394 47.16921063 45.74043644 O 44.77784213 48.32184386 48.17095812 O 45.42961851 47.25403653 44.51577062 C 44.44352340 48.68159571 46.81582957 C 42.87596908 46.65442407 45.27091154 C 45.09193453 46.19253323 47.15149819 C 45.12623331 47.00608756 48.29159007 C 45.51046792 46.49026915 49.53189115 H 43.43333482 49.11091348 46.81072589 H 45.16460140 49.42913976 46.45596099 H 42.93434544 45.65364137 44.82711324 H 42.49659695 47.35485769 44.51769494 H 45.53363261 47.13591050 50.40834669 NAME = C20H25NO6:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C20H25NO6/c1-20(2)26-18-17(24-4)16(25-19(18)27-20)14-6-5-7-15(22)21(14)12-8-10-13(23-3)11-9-12/h5,7-11,14,16-19H,6H2,1-4H3/t14-,16-,17+,18-,19-/m1/s1 # SMILES : CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@H]1CC=CC(=O)N1c1ccc(cc1)OC)(C)C # Smarts: Unknown # Reference code: HAGPAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.26414241 34.97718122 28.32211345 H 12.42582449 33.89804294 28.21163958 H 10.13146100 34.51195441 23.93876030 H 11.73477435 35.26474293 24.19118083 H 7.20188400 35.19530534 29.27533007 H 8.84409703 34.87830498 29.83834352 O 7.39300031 39.32459906 27.74637876 O 7.31018347 37.33568957 21.86117403 O 10.43874266 35.13655154 25.84403877 O 13.09593571 37.00532451 27.51083411 O 13.23500888 35.46112901 29.21834635 N 8.09473556 37.15226924 27.40865033 C 12.42761723 35.83402120 27.05522611 H 12.98951371 35.33025402 26.25257233 C 10.98686265 36.17434860 26.64460289 H 10.93249305 37.14735213 26.13116696 C 10.28875559 36.20431026 28.01366837 H 10.49310020 37.18265793 28.48247530 C 10.66315314 35.32097641 24.45135965 H 10.26082602 36.28822001 24.11048313 C 8.76519478 35.96777283 27.98797366 H 8.58277900 35.12337063 27.31481839 C 8.20729803 35.64150910 29.37386639 C 8.12703441 36.86930602 30.22605982 C 8.00210038 38.07839581 29.66204845 H 7.91350261 38.99390141 30.24475561 C 7.82050441 38.26300754 28.20148739 C 13.71911460 36.74926807 28.78541890 C 13.28654323 37.83475319 29.76295429 H 13.58462270 38.82214001 29.38902294 H 13.75513464 37.67200358 30.74130269 H 12.19788201 37.81612894 29.88887252 C 15.23256141 36.65758644 28.61951461 H 15.48025817 35.88944790 27.87682599 C 7.87423089 37.19727095 25.99849624 C 7.21014001 36.14632948 25.36485175 H 6.83595338 35.30933013 25.95402783 C 7.00776903 36.14423609 23.98372608 H 6.48785347 35.30525081 23.52680862 C 7.45757521 37.22555735 23.21661042 C 8.11427011 38.29109837 23.84876288 H 8.45745290 39.12814814 23.24208887 C 8.32560699 38.27481305 25.22056655 H 8.83077107 39.10954419 25.69961003 C 6.62803188 36.28754350 21.18240198 H 7.15329416 35.32444463 21.28984424 H 6.61517246 36.57483792 20.12640544 H 5.59220699 36.17858259 21.54187352 H 8.14872691 36.76088713 31.31238459 H 15.70437791 36.38835961 29.57272048 H 15.63744044 37.62033021 28.28385983 NAME = C3H2ClF5O:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1 # SMILES : FC(O[C@H](C(F)(F)F)Cl)F # Smarts: Unknown # Reference code: TOBBIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.11473668 33.11980250 44.74639479 C 21.88192560 34.64742071 44.74714211 F 21.62286538 32.56718868 45.87491998 Cl 20.13223877 35.00053258 44.88072008 C 23.16402985 36.31129396 43.64363857 O 22.42234044 35.15213989 43.54762021 H 22.37023782 35.06987819 45.63329848 F 23.44631503 32.87621440 44.70999333 F 24.24683032 36.14094335 44.46550693 H 23.50079353 36.57345090 42.63392083 F 22.43672193 37.33685044 44.17755338 NAME = C18H32O3:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C18H32O3/c1-5-6-7-14-11-17(19)21-18(14)20-16-10-13(4)8-9-15(16)12(2)3/h12-16,18H,5-11H2,1-4H3/t13-,14-,15+,16-,18-/m1/s1 # SMILES : CCCC[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C # Smarts: Unknown # Reference code: HAJVIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.63251163 25.52524633 24.28573795 H 16.86598036 24.66401580 22.26320958 H 15.19805024 25.35076097 20.52146690 H 14.36904674 25.04190155 22.05802588 C 16.35309916 26.15710735 23.73873325 C 15.09898077 25.69586546 21.55927610 H 16.91548014 28.59583652 25.23594865 H 15.93156910 27.17602535 23.75581853 H 17.16353345 26.31748174 21.74277216 H 14.66964149 26.70784890 21.53234555 H 16.85771375 26.02271436 26.46282713 H 16.83525618 28.36291587 26.98589965 H 18.09308143 25.10232875 24.45144029 C 21.01900567 24.74808399 31.27634723 C 21.25055709 24.08130399 29.91383408 C 20.09322706 24.43063655 28.96734817 C 21.44042630 22.56828558 30.03451108 H 19.61150937 25.63002115 26.22767751 H 20.13951807 24.28390598 31.75670454 H 19.16044796 23.97445339 29.34026308 H 20.27752218 23.99849504 27.97065508 H 21.63444245 22.10735758 29.05563784 H 20.54204726 22.09129690 30.45463985 H 21.87449265 24.54911318 31.94029840 H 22.17701886 24.50867247 29.48725777 H 22.28547420 22.32322797 30.69311856 C 17.69784222 26.13154532 24.46919690 H 18.43085351 26.74693387 23.91958462 C 18.96103620 26.40584888 26.66439476 C 17.62409341 26.60003093 25.92884140 C 17.41181833 28.11158906 26.08463429 C 18.81134887 28.68399353 26.25140184 O 19.69346950 27.65291825 26.48157521 O 19.17113014 29.83181553 26.19693799 O 18.69922881 26.17725109 28.01170490 C 19.86712072 25.93753249 28.84268979 C 19.62842284 26.60281741 30.20455570 C 19.32781535 28.12093260 30.09441645 C 18.71761230 28.66526418 31.39250350 C 20.52583616 28.97263753 29.65493182 C 20.79719636 26.25691409 31.14449642 H 20.73979651 26.40967764 28.36121349 H 18.71638684 26.13150203 30.61692253 H 18.55527839 28.21209523 29.31519926 H 18.39630191 29.70792483 31.26270408 H 19.43749702 28.65066033 32.22406789 H 17.83903976 28.07997834 31.70008480 H 20.20623690 30.00565837 29.46349559 H 21.30666249 29.00827921 30.42834875 H 20.97974196 28.60726233 28.72502855 H 20.61689960 26.69622731 32.13591482 H 21.72235533 26.72289473 30.76738154 NAME = C22H22N4O5S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H22N4O5S/c1-31-17-10-7-15(8-11-17)22-21(32-18-5-3-2-4-6-18)14-24(23-22)19-12-9-16(25(27)28)13-20(19)26(29)30/h7-14,18H,2-6H2,1H3 # SMILES : COc1ccc(cc1)c1nn(cc1SC1CCCCC1)c1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: HAKYAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.78485129 53.72760898 37.22797954 C 42.21363122 53.32087146 36.03193383 H 41.59052874 53.99749643 35.45176373 C 42.42486597 52.01505383 35.60334268 N 42.38544373 55.06912992 37.72436613 N 41.80231302 51.56806113 34.34129175 O 42.58068348 56.02013566 36.97569594 O 41.82302053 55.09725241 38.81532871 O 41.12761924 52.38939208 33.71817461 H 49.10386802 51.09157703 43.05981315 H 47.60055336 51.13321524 43.98110199 H 43.36105769 50.11460145 35.95876331 H 44.48322171 50.89926595 38.04820462 C 47.72349050 60.07708145 43.13811033 H 48.28695112 59.37979782 43.77821409 H 48.24313695 61.03954048 43.10629149 H 46.71434521 60.22200486 43.55482498 C 47.06771871 58.42384908 41.54218511 C 47.03960387 58.02240948 40.19671879 H 47.48692766 58.67421807 39.44746546 C 46.45433369 56.81880194 39.84172006 H 46.43334034 56.51228885 38.79686553 C 45.88603938 55.97354960 40.81406764 C 45.91286431 56.38939413 42.15122328 H 45.46903975 55.76093472 42.92069348 C 46.49344147 57.60236151 42.52089722 H 46.48715048 57.89478777 43.56842230 C 45.27990366 54.70306212 40.41210102 C 45.25754506 53.43462619 41.10021723 C 44.60336262 52.57744529 40.23819850 H 44.32935871 51.53627807 40.35980665 C 47.58013381 52.25778505 42.11897505 H 47.31973207 51.39959469 41.48309466 C 48.28642528 51.75607474 43.38785355 C 48.87218465 52.88858301 44.24194886 C 49.78199780 53.80481341 43.41510348 C 49.04845555 54.35817427 42.18844078 H 48.24051848 55.02928827 42.51436173 H 49.72622516 54.96904749 41.57478611 C 48.45966571 53.23460568 41.33040679 H 49.28222945 52.63897683 40.89497713 H 47.90206735 53.64804651 40.47825874 C 43.61247895 52.86804574 37.97428212 C 43.20890170 51.12362836 36.33375277 C 43.81194291 51.56089956 37.50390002 N 44.68029868 54.60027670 39.22345615 N 44.27383234 53.30380694 39.12710755 O 47.67120573 59.62155028 41.78894757 S 45.94345242 52.97419038 42.65030429 H 50.15612148 54.62998786 44.03891396 H 50.67027785 53.23620612 43.08814906 H 49.42630536 52.45703803 45.08840585 H 48.05414473 53.48392374 44.67802820 NAME = C6H10N2O2(2):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H10N2O2/c1-5-4-6(10)8(7-5)2-3-9/h4,7,9H,2-3H2,1H3 # SMILES : Cc1cc(=O)n([nH]1)CCO # Smarts: Unknown # Reference code: VIBCIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.89918538 34.36269776 30.70936622 C 32.96237863 31.30976933 33.47577806 C 31.75983184 31.80638061 33.87847238 H 31.04749597 31.33924768 34.54720336 C 31.57509150 33.12172433 33.28815354 N 32.73852599 33.33931916 32.54629670 O 30.63296381 33.92428544 33.40439720 O 31.29891024 36.07417964 31.95336552 H 30.80506678 35.38236321 32.46714348 C 33.62279206 30.00266388 33.74798079 H 32.96231591 29.36577080 34.34517325 H 33.85808048 29.46481784 32.81729628 H 34.28437666 34.50189838 31.83261651 H 33.23829085 36.62029152 31.74083965 C 32.65281871 35.84500644 32.25803660 H 32.86068485 35.94036648 33.34132998 H 34.56369956 30.13882363 34.29921978 N 33.62041054 32.27130559 32.72236774 H 34.09057804 31.97527862 31.86565601 NAME = C26H29NO4S:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C26H29NO4S/c1-4-26(28,22-13-9-6-10-14-22)25-27(32(29,30)23-17-15-19(2)16-18-23)20(3)24(31-25)21-11-7-5-8-12-21/h5-18,20,24-25,28H,4H2,1-3H3/t20-,24+,25-,26+/m1/s1 # SMILES : CC[C@@]([C@H]1O[C@@H]([C@H](N1S(=O)(=O)c1ccc(cc1)C)C)c1ccccc1)(c1ccccc1)O # Smarts: Unknown # Reference code: HAVRAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.81180288 21.12767916 23.05336405 C 20.85217823 21.87704308 22.37218119 C 20.50856244 23.14281313 22.84936729 C 21.11368220 23.64816204 24.00082507 H 22.09166037 20.13830889 22.69090127 H 20.37906527 21.48055028 21.47381430 H 19.76444167 23.74240378 22.32434054 H 20.82180526 24.63175148 24.36433693 O 20.62401910 24.00748162 27.07933935 C 21.77208397 23.18259872 27.20156396 N 21.23655193 21.80703023 27.33344545 C 19.75182283 21.83647661 27.31760047 C 19.17482935 21.30180301 26.01204951 C 19.46997164 23.33286413 27.58583434 C 22.72289566 23.42159226 25.98082709 O 23.96391059 22.77971146 26.25505270 C 22.08034940 22.90339493 24.69308259 S 21.98244871 20.68717878 28.32358263 O 21.15454168 19.50213834 28.28316565 C 21.95966024 21.35286872 29.96847141 C 20.86275600 21.09775929 30.79851398 C 20.80778880 21.69171893 32.05245445 C 21.82646934 22.54819584 32.49795955 C 21.72683895 23.21152991 33.84281722 C 22.99759958 22.18566298 30.39423642 C 19.17292300 23.66771750 29.03912656 C 17.73418100 23.42789850 30.98178130 C 18.04960657 23.10735760 29.66304423 H 22.35429957 23.44413672 28.10737260 H 19.38213012 21.22372605 28.14824171 H 18.07767128 21.27172772 26.07549188 H 19.53847081 20.28294768 25.83675084 H 19.46057664 21.92408994 25.15703928 H 18.62798028 23.67639676 26.96524163 H 23.80766604 21.92003055 26.70108213 H 23.18007999 21.05292998 24.71416525 H 20.07263072 20.42842742 30.46449903 H 19.94996498 21.49679621 32.69644683 H 21.55195370 22.47636290 34.64043221 H 20.88123603 23.91536579 33.86403104 H 16.85429046 22.98715665 31.45073950 H 17.40698681 22.41854006 29.11066280 H 23.70588209 25.07255053 23.84887036 C 23.04771315 24.92937480 25.92673068 C 24.07827717 25.29183829 24.85832818 C 19.97092120 24.55825697 29.76098644 C 19.65792934 24.87802490 31.08301894 C 18.53974040 24.31662228 31.69780167 H 23.43380872 25.20434603 26.92093909 H 22.12243924 25.50114336 25.78332470 H 24.31526396 26.36314580 24.90289040 H 20.83436317 25.01199777 29.27750016 H 20.29478503 25.57064252 31.63362272 H 18.29263663 24.57069164 32.72869942 O 23.37354963 20.64001539 27.89519022 C 22.91967688 22.77721384 31.65412967 H 22.63763652 23.77031398 34.08813333 H 23.72990804 23.42639186 31.98845585 H 23.86253223 22.34790571 29.75326923 H 25.00763292 24.72874190 25.00371998 NAME = C16H40N4O3P2:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C16H40N4O3P2/c1-13(2,3)17-24(21,18-14(4,5)6)23-25(22,19-15(7,8)9)20-16(10,11)12/h1-12H3,(H2,17,18,21)(H2,19,20,22) # SMILES : CC(NP(=O)(OP(=O)(NC(C)(C)C)NC(C)(C)C)NC(C)(C)C)(C)C # Smarts: Unknown # Reference code: HAXQOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.23220944 42.69541333 23.46467881 H 29.48859332 40.95198883 23.19621368 H 30.72541783 42.12455967 22.68914858 N 31.67297465 40.70899776 24.72449378 C 30.65358240 41.78380307 24.84477148 C 31.32428514 43.12147297 25.21210294 C 29.60863168 41.41144928 25.90463356 C 30.64057684 37.74560187 24.31275584 C 29.62150321 37.09830505 26.51149546 H 30.58188686 43.93049720 25.26369691 H 32.07542273 43.39451051 24.45887763 H 28.83821468 42.19237184 25.94924005 H 30.05892190 41.32525089 26.90213825 H 29.12006224 40.45865357 25.66456842 H 30.21601686 36.83939352 23.86086347 H 29.92327267 38.56428948 24.18771726 H 29.18138019 36.19099604 26.07656252 H 28.89168187 37.91403575 26.43148886 H 29.79954033 36.90419986 27.57947957 O 34.23637348 40.77338653 23.14026492 C 38.09139752 37.87336446 23.91430797 H 36.85654074 41.91679021 23.38337583 H 37.95760591 37.61436303 22.85365051 H 35.77909195 36.39248835 23.49807033 H 35.90107898 38.87558502 22.90057666 P 34.81168230 40.13298039 24.35808971 P 32.40932216 39.92939612 25.98400038 O 33.68549788 39.25630567 25.18465125 O 32.84715741 40.70789111 27.17827284 N 35.38341556 41.08054283 25.58757595 N 35.98167648 39.06353553 23.89771771 N 31.46254600 38.67232322 26.48229615 C 36.17942694 42.32519753 25.42583157 C 37.27919966 42.12194991 24.37557293 C 36.81253631 42.60940098 26.79663014 C 35.26716260 43.49672868 25.01428489 C 36.73431892 38.00834161 24.62462628 C 36.95924180 38.38331821 26.09382175 C 35.96407656 36.67679998 24.54374027 C 30.92930327 37.46880636 25.79254839 C 31.94101896 36.31350979 25.91381165 H 37.88686886 43.03328551 24.30091080 H 37.93967232 41.28866626 24.64681910 H 37.39733137 43.53855600 26.76761061 H 37.47672997 41.78872299 27.09789937 H 36.03789436 42.72151645 27.56844211 H 35.84196201 44.43005600 24.93155038 H 34.47550493 43.64800420 25.76027376 H 34.79222346 43.29039913 24.04706795 H 38.69636821 37.08211916 24.37696325 H 38.65042650 38.81637592 23.96581707 H 37.54820029 37.59056007 26.57375698 H 36.01487604 38.48300025 26.64214096 H 37.50562900 39.32805458 26.19029667 H 36.53124234 35.86466622 25.01966169 H 34.99558373 36.76336243 25.05032210 H 31.82620760 43.04353933 26.18456203 H 31.54197848 35.39259890 25.46610947 H 32.17408214 36.10392667 26.96748347 H 32.87629015 36.56829117 25.40151951 H 31.54969600 38.00686452 23.75808816 H 34.71649277 41.12723692 26.36840957 H 32.32212896 40.85518627 23.94091707 H 31.57348945 38.53620181 27.48493958 NAME = C26H34N2O4(2):GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C26H34N2O4/c1-25-9-7-15(29)11-14(25)5-6-17-18(25)8-10-26(2)19(17)12-16-13-20(26)21-22(30)27(3)24(31)28(4)23(21)32-16/h11,16-20H,5-10,12-13H2,1-4H3/t16-,17-,18+,19+,20+,25+,26+/m1/s1 # SMILES : O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1C[C@H]2c2c(=O)n(C)c(=O)n(c2O1)C)C)C # Smarts: Unknown # Reference code: HECBAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.12235619 22.14323869 37.30614257 H 39.79042787 22.11973197 36.26170741 H 40.67686634 21.23595086 37.55709046 H 39.23759848 22.24064443 37.94637200 C 40.51603665 24.52439860 37.24503056 O 39.37591033 24.69453550 36.82743469 N 41.38545563 25.60356120 37.48378836 C 40.88804823 26.95466037 37.23003189 H 39.86930810 26.84642558 36.85088355 H 40.88396301 27.54534287 38.15383758 H 41.51505147 27.46178101 36.48732982 C 47.32818933 25.26208137 31.34717366 H 47.31525995 26.24458308 30.86958019 C 47.30387096 24.11693121 30.43041891 O 47.19977973 24.25908514 29.21470482 C 47.48040127 22.75627841 31.07730247 H 48.56285029 22.54163799 31.09019958 H 47.02415508 21.99900757 30.42698716 C 42.34376272 22.99843992 38.00123435 O 42.68359708 21.84164849 38.25740798 C 42.66950540 25.40018277 37.93287927 C 43.19216168 24.15270002 38.15514436 O 43.32725104 26.55656404 38.13201842 C 44.68734239 26.47740334 38.69395051 H 44.76011105 27.40824405 39.27143221 C 45.70277573 26.48725210 37.55123980 H 46.70153408 26.64022401 37.99354069 H 45.50204209 27.36792644 36.92763347 C 45.66187467 25.20205980 36.70692351 H 44.67353047 25.18590422 36.21102307 C 46.69754030 25.17375514 35.55837236 H 47.70685646 25.11073187 36.00403291 C 46.64118035 26.44699423 34.70730808 H 46.87071958 27.33523138 35.31110456 H 45.61503866 26.58087932 34.32333536 C 47.61929345 26.39093480 33.53034889 H 48.64927987 26.39875142 33.93026152 H 47.52745399 27.28616872 32.90064535 C 47.44150546 25.16009861 32.69144677 C 46.89681658 22.71637330 32.48864921 H 47.08532624 21.73104888 32.93592187 H 45.80189564 22.82262320 32.41660136 C 47.42769929 23.82675351 33.42774562 C 46.45707243 23.93466851 34.66157893 H 45.45094809 24.08113940 34.22221988 C 46.40064654 22.63679725 35.48393665 H 47.40652047 22.38075895 35.84829035 H 46.09435314 21.79926517 34.84310202 C 45.42687232 22.72409193 36.65947779 H 45.44149937 21.78816202 37.23663712 H 44.40290236 22.81818592 36.26713807 C 45.70665412 23.91994462 37.58613178 C 44.59456964 24.02048235 38.69106192 H 44.63181868 23.09627800 39.28573823 C 44.82342357 25.25122519 39.57919958 H 44.08679373 25.27983723 40.39431442 H 45.81824050 25.25707970 40.04184427 C 47.06682013 23.71953477 38.28571032 H 47.85746947 23.44594172 37.57779117 H 47.41803789 24.61284139 38.81725512 H 46.99335308 22.90507453 39.02034932 C 48.87940859 23.50006326 33.86250209 H 49.55966972 23.53798599 33.00207416 H 49.25888871 24.20904024 34.60894020 H 48.94186713 22.49357554 34.29448707 NAME = C21H31N3S2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C21H31N3S2/c1-17(2,3)20(18(4,5)6)23-24-21(26-20)19(7,8)22-16(25-21)14-15-12-10-9-11-13-15/h9-13H,14H2,1-8H3/t21-/m0/s1 # SMILES : CC1(C)[N][C](S[C@]21N=NC(S2)(C(C)(C)C)C(C)(C)C)Cc1ccccc1 # Smarts: Unknown # Reference code: HEGHEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.94949946 20.83938505 24.11890721 C 14.07416862 19.75964812 25.00440965 C 13.42929317 18.55203621 24.74454932 C 12.65234275 18.40397027 23.59259617 C 12.52529959 19.47172971 22.70439300 C 13.17205889 20.68119349 22.96703432 H 14.68666453 19.87039179 25.90068693 H 13.53299249 17.72165378 25.44322215 H 12.14868583 17.45903703 23.38956518 H 11.92180447 19.36507172 21.80290491 H 13.07248450 21.51369994 22.26868882 H 14.37258119 22.90146547 23.66690720 H 14.41939113 22.51982146 25.40336165 S 19.93890617 20.78429824 22.94001977 S 16.92713159 21.50537918 22.82725135 N 19.87059380 23.38480259 22.39684399 N 18.91611597 23.23081499 23.16090394 C 20.64727118 22.20739821 21.94952019 C 18.59364232 21.82533792 23.57839544 C 16.16450764 21.97127629 24.36659348 C 18.31820734 21.74357756 25.14324127 C 20.33915814 22.05425027 20.37516426 C 21.19605255 20.95760226 19.72123108 C 20.52952462 23.37939600 19.59746775 C 18.86323063 21.66271362 20.16079113 C 22.16559592 22.43406202 22.42410409 C 22.17400263 22.93023761 23.88438282 C 22.97915795 21.12366297 22.40216387 C 22.91874265 23.49186563 21.59432356 H 21.12321348 20.00366316 20.26076398 H 22.25284386 21.23582905 19.63925620 H 20.82760765 20.78675779 18.69994794 H 21.57449564 23.67843034 19.49091519 H 20.12742241 23.24207162 18.58417419 H 18.61680179 20.70272547 20.62899923 H 18.17261457 22.42842054 20.53571083 H 18.68074298 21.56507714 19.08226218 H 21.72474811 22.18902385 24.55322497 H 23.21456365 23.07980177 24.20109273 H 23.13814389 20.72697846 21.39573340 H 22.50471160 20.34339447 23.01110278 H 23.96872611 21.32189619 22.83770327 H 23.15632417 23.14769956 20.58162031 H 23.87569942 23.70191085 22.09211494 N 16.91362862 22.09359703 25.38938463 C 18.50064292 20.30354397 25.65235941 C 19.20528466 22.70602265 25.93794752 H 17.86643772 19.60205891 25.09408253 H 18.20798172 20.26541249 26.70900723 H 19.54689490 19.98591482 25.56309925 H 20.25605250 22.40212730 25.89951370 H 18.87830984 22.69048455 26.98446258 H 19.98314790 24.20415521 20.06868031 H 21.64487951 23.88299167 24.00570623 H 22.36439067 24.43539384 21.52877203 H 19.11586812 23.73156993 25.56302602 NAME = C3H4O3:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/C3H4O3/c4-1-3(6)2-5/h1-2,4,6H/b3-1- # SMILES : O/C=C(/C=O)\O # Smarts: Unknown # Reference code: TRIRED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.42472137 21.23496672 17.90558413 H 23.28506126 21.82620930 18.09794041 O 25.24005627 21.46077806 18.82904912 H 21.50867418 22.53057830 19.35552403 C 22.06650092 22.57391483 20.32566237 C 23.47008469 22.18448049 20.19594892 H 25.13654728 21.92306425 21.07813981 O 21.52379090 22.91576844 21.36262202 O 24.23633394 22.20313622 21.31889258 NAME = C26H25NO4(2):GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C26H25NO4/c1-20-8-10-21(11-9-20)12-17-26(29)27(23-13-15-24(30-2)16-14-23)31-19-18-25(28)22-6-4-3-5-7-22/h3-17H,18-19H2,1-2H3/b17-12+ # SMILES : COc1ccc(cc1)N(C(=O)/C=C/c1ccc(cc1)C)OCCC(=O)c1ccccc1 # Smarts: Unknown # Reference code: HEHYIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 0.58565571 11.28171806 18.31520302 C 0.35461187 12.60318919 20.00005981 H -0.71041695 12.38971225 20.10519069 H -0.86171180 13.86757448 21.97711847 H 9.89360108 7.80240321 10.37632638 C 3.07520896 13.12848267 19.71400813 C 2.45733528 12.22787484 18.81994888 C 3.16872638 11.55275417 17.74369360 H 2.59293788 10.82597739 17.16277856 C 4.45639177 11.73887865 17.38367275 H 5.09154652 12.45622697 17.89588900 C 5.02170295 10.95928841 16.26777632 C 7.88066863 12.36643388 17.29088871 H 7.51052435 11.78360459 18.14679403 H 8.70852488 11.82637542 16.80610501 C 8.31168911 13.75691035 17.71174824 C 7.03774938 10.77747644 14.78298563 C 7.82005152 11.61477541 13.97060678 H 7.84437740 12.68340421 14.17210765 C 8.55348715 11.08935955 12.91640022 H 9.16021774 11.73565213 12.28333510 C 8.51344741 9.71656052 12.63832318 C 7.73300241 8.87806584 13.44383502 H 7.68027774 7.80794376 13.25594575 C 7.00855742 9.40414548 14.51331063 H 6.40123248 8.74685288 15.12814014 C 9.24479638 7.91479928 11.25066515 H 8.22909609 7.57186140 10.99594972 H 9.63905623 7.30080214 12.07651587 N 6.32054651 11.32352369 15.87794962 O 4.44756771 10.02708945 15.70478803 O 6.80569418 12.56037965 16.33890153 O 9.26428528 9.30100474 11.57211020 C 0.18969506 14.17965350 21.97663672 H 0.21615837 15.27353264 21.86377520 C 0.96700674 13.49965416 20.88275473 C 2.34210405 13.74484826 20.71764752 H 2.84627706 14.43255425 21.39993591 H 4.14092485 13.33943774 19.62800799 H 9.27560537 13.69044562 18.24367577 H 8.49407721 14.37149948 16.81923803 C 7.31261500 14.44039838 18.64657160 C 7.35447873 15.92652950 18.79195167 C 6.31857264 16.54963253 19.50788027 H 5.52549066 15.92490176 19.91713640 C 6.30950704 17.92924693 19.67855740 H 5.49607770 18.40467421 20.22629497 C 8.38449358 16.71620581 18.25623871 O 6.50284068 13.77333820 19.27981776 H 0.61026139 13.95031132 22.96666749 C 7.34334512 18.70664803 19.14700902 H 7.33802907 19.78815277 19.28285147 C 8.38168822 18.09806074 18.43994852 H 9.18968663 18.70206968 18.02791658 H 9.20130970 16.25745396 17.70065320 NAME = C23H26O8:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C23H26O8/c1-28-18(24)12-10-11(13(12)19(25)29-2)17-16(10)22(20(26)30-3)14-8-5-6-9(7-8)15(14)23(17,22)21(27)31-4/h8-11,14-17H,5-7H2,1-4H3/t8-,9+,10-,11+,14+,15-,16-,17+,22+,23- # SMILES : COC(=O)C1=C(C(=O)OC)[C@H]2[C@@H]1[C@H]1[C@@H]2[C@]2([C@]1(C(=O)OC)[C@H]1[C@@H]2[C@H]2C[C@@H]1CC2)C(=O)OC # Smarts: Unknown # Reference code: HEJKUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.59989433 25.28571453 29.71334660 C 40.74122407 25.09735109 28.43148269 C 39.81881662 26.21646290 28.03409132 O 39.20453115 26.90363444 28.82794688 O 39.70683252 26.33384771 26.69008645 C 38.81365865 27.36944488 26.23575151 C 40.09767998 23.67704518 28.46108599 C 39.19501158 23.33249574 27.24578843 C 38.72487819 21.90547912 27.29551237 C 37.59152303 21.37666621 28.07420445 O 36.83371643 22.09813014 28.70076232 O 37.49248875 20.02638202 28.02617990 C 36.39142038 19.47334424 28.77340979 C 39.79241364 21.42146906 26.59565291 O 39.42953902 19.19158165 25.91755012 C 40.45009529 22.76877022 26.47057911 H 41.23938123 27.37411915 30.36755161 H 41.21517892 24.72779744 30.57704219 H 38.87614059 27.34697949 25.14458523 H 37.78773344 27.17176466 26.57168573 H 39.73904092 23.35603977 29.44579493 H 38.51654891 24.09544266 26.85459572 H 36.44821667 18.39285783 28.61610675 H 35.43666415 19.86850039 28.40456064 H 36.48709204 19.71449201 29.83960754 H 39.07096782 17.29367634 25.30335923 H 40.78505203 23.10953445 25.48536262 H 39.13243952 28.34606332 26.61963672 H 43.50014696 24.45175293 23.89997390 C 40.36720831 20.10899665 26.24307567 O 41.56921104 19.90413605 26.22477520 C 39.94653320 17.89086015 25.57133909 C 41.34827172 23.08221950 27.70579690 C 42.00033933 24.47897814 27.66890953 C 42.65037920 24.91612352 26.38482533 O 42.56726603 25.99663981 25.83926210 O 43.42978440 23.89812523 25.92030193 C 44.17640302 24.19256871 24.72424520 C 42.85214911 24.69821009 28.96102101 C 43.85165018 25.86702534 28.99041398 C 44.35685834 25.94960923 30.44936745 C 43.11735847 26.50949672 31.22043041 C 42.94550223 27.11525145 28.91742296 H 40.64129864 17.96247500 24.72528882 H 40.47102495 17.44563775 26.42607173 H 41.97636525 22.26072320 28.06651620 H 44.72972011 23.27807083 24.49441330 H 44.86518064 25.02987853 24.89392546 H 43.29784201 23.76728910 29.33618661 H 44.64985085 25.79730002 28.24048221 H 45.21382237 26.63267405 30.52165669 H 44.68735803 24.97297737 30.82849290 H 42.76826852 25.82961822 32.00957526 H 43.34751463 27.47016604 31.69992770 H 43.50042869 28.04346671 29.11114797 H 42.41510559 27.22571818 27.96470414 NAME = C20H26O4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H26O4/c1-23-13(21)19-15-9-5-3-7-11-17(15)18(20(17,19)14(22)24-2)12-8-4-6-10-16(15,18)19/h3-12H2,1-2H3/t15-,16+,17-,18+,19+,20- # SMILES : COC(=O)[C@]12[C@@]34[C@@]51CCCCC[C@@]15[C@]2([C@]41CCCCC3)C(=O)OC # Smarts: Unknown # Reference code: HEMKOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.86735745 31.92056352 30.53871723 C 26.12368718 35.98936967 29.92974615 C 26.12368718 30.84913033 29.92974615 H 26.77944423 36.62021855 29.31631763 H 26.77944423 30.21828145 29.31631763 H 25.36953822 35.50009200 29.30674200 H 25.36953822 31.33840800 29.30674200 H 25.64471477 36.61517131 30.69349998 H 25.64471477 30.22332869 30.69349998 O 28.13805815 36.49063568 31.58427248 O 28.13805815 30.34786432 31.58427248 C 28.59712439 34.19632130 31.95681538 C 28.59712440 32.64217870 31.95681538 C 30.12534319 34.19685706 32.23249952 C 30.12534319 32.64164294 32.23249952 C 29.17440152 34.19691432 33.39823259 C 29.17440152 32.64158568 33.39823259 C 28.97038240 35.12243780 34.54760184 C 28.97038240 31.71606220 34.54760184 C 29.86435272 34.74088147 35.74242906 C 29.86435272 32.09761853 35.74242906 C 29.51480207 33.41925000 36.45307678 C 27.87018837 35.31738316 31.36261302 C 27.87018837 31.52111684 31.36261302 H 27.91321831 35.10324362 34.86306501 H 27.91321831 31.73525638 34.86306501 H 29.17707335 36.15369032 34.22722309 H 29.17707335 30.68480968 34.22722309 H 29.80210250 35.55121366 36.48468609 H 29.80210250 31.28728634 36.48468609 H 30.03980670 33.41925000 37.42103587 H 28.43873845 33.41925000 36.70048503 H 31.30636172 35.10322052 30.70229248 H 31.30636172 31.73527948 30.70229248 H 33.21155821 33.41925000 30.84764254 C 31.20995589 35.12250012 31.80130235 C 31.20995589 31.71599988 31.80130235 C 32.56007880 34.74095030 32.43674954 C 32.56007880 32.09754970 32.43674954 C 33.18572250 33.41925000 31.95148501 H 30.91615244 34.71230876 35.41171313 H 30.91615244 32.12619124 35.41171313 H 30.93762702 36.15374537 32.06822878 H 30.93762702 30.68475463 32.06822878 H 32.44765401 34.71252206 33.53357030 H 32.44765401 32.12597794 33.53357030 H 33.27475925 35.55116489 32.22639066 H 33.27475925 31.28733511 32.22639066 H 34.23954254 33.41925000 32.27093022 NAME = C32H26N2P2S2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C32H26N2P2S2/c37-31(35(27-13-5-1-6-14-27)28-15-7-2-8-16-28)33-25-21-23-26(24-22-25)34-32(38)36(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,(H,33,37)(H,34,38) # SMILES : S=C(P(c1ccccc1)c1ccccc1)Nc1ccc(cc1)NC(=S)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HEQTII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 31.84775646 35.22392919 29.42197250 N 34.48629711 34.85393577 29.99158649 H 35.25600971 34.20078647 29.83158843 C 34.86734890 35.96753257 30.75633355 C 34.00773103 37.01010066 31.14039549 H 32.96223573 36.98084134 30.84649190 C 33.33187186 34.48452734 29.38573232 C 35.18710572 32.41063899 28.58710035 H 34.80916625 31.00901671 30.19147456 C 32.48770952 31.74025685 29.22796044 C 32.21589621 31.80776506 30.60208270 H 32.54081678 32.67138568 31.18166798 C 31.51747167 30.77861328 31.23252029 C 31.08823417 29.66786471 30.50221608 H 30.54151251 28.86588833 30.99814277 C 31.35261421 29.59347781 29.13410153 H 31.01187411 28.73483949 28.55548506 C 32.04096991 30.62819056 28.49962957 H 32.23174263 30.57725965 27.42652847 H 31.30803717 30.84460975 32.30038477 C 34.50894257 38.06077920 31.89434362 H 33.83576816 38.86730510 32.19292828 C 34.53727894 41.08266880 35.26028963 H 34.82316168 40.37073143 36.03710832 C 33.19258939 41.40201448 35.07077020 H 32.43109337 40.93690809 35.69688576 C 32.82685020 42.32546582 34.08904130 H 31.77774698 42.58247551 33.94378028 C 33.81116356 42.92502632 33.29994466 H 33.53062466 43.65144989 32.53685293 C 35.15557779 42.59697808 33.47917000 C 36.21537208 36.01522080 31.15196870 H 36.88854649 35.20869490 30.85338403 C 36.18703575 32.99333138 27.78602284 H 35.90115299 33.70526850 27.00920392 C 37.53172527 32.67398549 27.97554209 H 38.29322129 33.13909188 27.34942652 C 37.89746446 31.75053415 28.95727097 H 38.94656769 31.49352449 29.10253203 C 36.91315112 31.15097373 29.74636770 H 37.19368999 30.42455009 30.50945936 C 35.56873688 31.47902191 29.56714231 H 39.41627747 43.23139023 30.74592753 P 37.27193397 41.09222082 34.76585495 S 38.87655818 38.85207086 33.62433978 N 36.23801754 39.22206426 33.05472580 H 35.46830492 39.87521354 33.21472386 C 35.85696574 38.10846742 32.28997880 C 36.71658363 37.06589935 31.90591681 H 37.76207893 37.09515867 32.19982040 C 37.39244281 39.59147278 33.66057987 C 35.53720893 41.66536085 34.45921182 H 35.91514842 43.06698329 32.85483775 C 38.23660510 42.33574314 33.81835186 C 38.50841843 42.26823492 32.44422960 H 38.18349786 41.40461431 31.86464433 C 39.20684297 43.29738670 31.81379201 C 39.63608047 44.40813528 32.54409621 H 40.18280214 45.21011166 32.04816952 C 39.37170044 44.48252217 33.91221077 H 39.71244054 45.34116050 34.49082723 C 38.68334474 43.44780943 34.54668273 H 38.49257202 43.49874034 35.61978383 NAME = C10H11NO2(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H11NO2/c1-11(2)9-7-5-3-4-6-8(7)10(12)13-9/h3-6,9H,1-2H3/t9-/m0/s1 # SMILES : CN([C@H]1OC(=O)c2c1cccc2)C # Smarts: Unknown # Reference code: VIDHAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.31182637 22.16361727 23.32658025 C 13.31612541 21.28789166 23.73398749 H 13.06328652 20.34903363 24.22571309 C 14.63825922 21.65817632 23.48765540 C 14.93451760 22.87031637 22.84643751 C 12.60359418 23.36690513 22.69458742 C 11.25404325 23.38966690 20.05309244 H 10.39379953 22.69578680 20.07628786 H 12.16969173 22.81425499 20.23157616 O 10.18799523 21.11699963 23.90716830 O 10.26811063 23.14851602 22.89803743 H 11.31618428 23.82833862 19.04906196 C 13.91907836 23.74131428 22.44076574 H 14.14862538 24.67793071 21.93309777 C 11.32088041 24.09474533 22.38786457 H 11.19863880 24.99370119 23.01145297 C 9.99095339 25.33450874 20.79330653 H 10.07458214 25.77541921 19.79113463 H 9.98680526 26.15024191 21.52772193 H 9.02434997 24.80189749 20.85964298 N 11.14133842 24.46779679 21.03307602 H 15.45226912 21.00106705 23.79275013 H 15.97541074 23.13527026 22.66066175 NAME = C27H27NO4:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C27H27NO4/c1-15-12-17-10-11-28-24(18-8-6-7-9-19(18)27(28)29)23-21(20(17)13-16(15)2)14-22(30-3)25(31-4)26(23)32-5/h6-9,12-14,24H,10-11H2,1-5H3/t24-/m0/s1 # SMILES : COc1cc2c3cc(C)c(cc3CCN3[C@H](c2c(c1OC)OC)c1ccccc1C3=O)C # Smarts: Unknown # Reference code: HESZIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 4.76258965 15.79555460 19.73015543 C 6.11242510 17.19366713 17.48130319 H 4.17321362 15.47698020 18.85695274 H 4.23752697 15.45982723 20.63211987 H 5.71928182 15.25357260 19.68082519 H 5.29986073 16.65735910 16.96791627 H 6.86100467 16.43667655 17.76053312 C 4.43922666 20.16259862 22.21368216 C 4.75767317 19.41360871 20.94951442 C 4.56358876 18.03437779 20.85692334 C 5.61442819 17.94834588 18.68454861 C 5.79445476 19.33131549 18.76626316 C 5.38441543 20.07615853 19.87762867 C 4.75484213 22.27555693 18.96725449 C 4.81827960 23.66533976 18.88537342 C 3.29204523 23.72950388 17.04882339 O 4.11842304 24.41760459 17.98367740 H 3.65253317 19.65082842 22.78458435 H 4.06940740 21.16865147 21.97390841 H 4.09542070 17.51574386 21.69639787 H 6.29453359 19.85020629 17.94628083 H 4.08246561 21.71389093 18.32322109 H 3.87878584 23.03435002 16.42864645 H 2.85742406 24.50630847 16.41200379 H 2.48400444 23.17582326 17.55223402 H 6.57824227 17.87195463 16.75644390 H 3.93231826 26.42685219 19.15606061 C 7.73693254 19.24870006 22.15184427 C 5.54994007 21.55817837 19.87223601 C 5.67629827 24.37831694 19.74891751 C 6.46979882 23.65879027 20.65983528 C 6.42146648 22.24789983 20.72950754 C 7.40375769 21.56367838 21.67148842 C 8.63843058 21.05356120 20.95609728 C 9.51238003 21.72546438 20.10826715 C 10.57569482 21.00340585 19.55775382 C 10.75674465 19.64339487 19.84805032 C 9.87574634 18.97599691 20.69964259 C 8.82004921 19.70206829 21.24449771 C 4.72258567 26.56556819 19.90434174 C 6.99846554 25.41738088 22.23292239 N 6.93712084 20.36313782 22.36189676 O 7.55668588 18.13698067 22.63873531 O 5.86215560 25.73486117 19.63128041 O 7.40187728 24.28270632 21.45381936 H 7.70451328 22.31823684 22.41719624 H 9.37252913 22.78091532 19.87413486 H 11.27495414 21.50533511 18.88860788 H 11.59336635 19.10641462 19.40099043 H 9.99420863 17.91905141 20.93781027 H 5.08988542 27.59698876 19.86861439 H 4.31990377 26.35546206 20.90809070 H 5.96735780 25.29639454 22.59761579 H 7.68125686 25.44802476 23.09040416 H 7.08028092 26.34857468 21.65984520 C 5.70779157 20.27083785 23.11442692 H 5.80587881 19.35749186 23.71559270 H 5.62088068 21.12973230 23.79674067 NAME = C23H28N2O5:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C23H28N2O5/c1-3-29-21(26)19(15-17-11-7-5-8-12-17)24-23(28)25-20(22(27)30-4-2)16-18-13-9-6-10-14-18/h5-14,19-20H,3-4,15-16H2,1-2H3,(H2,24,25,28)/t19-,20-/m0/s1 # SMILES : CCOC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](C(=O)OCC)Cc1ccccc1 # Smarts: Unknown # Reference code: HEVXAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.60205423 37.63435776 20.20358151 C 22.65805527 38.79827374 24.19615515 H 22.12529418 37.71740596 25.99683603 H 22.36948299 37.90622011 23.61684275 H 17.86273788 38.46431342 25.05044075 H 18.50951082 39.07902134 26.59085908 C 26.16786233 39.43402840 19.15235724 C 24.89634094 40.02388175 19.09967378 C 24.64019976 41.09719334 18.24616744 C 25.65137536 41.59871042 17.42470724 C 26.91872105 41.01518029 17.45940070 C 27.17198596 39.94368621 18.31620225 H 24.10020663 39.63314256 19.73389343 H 23.64483143 41.54116902 18.21956027 H 25.45039268 42.43531534 16.75565029 H 27.71214861 41.39243099 16.81363960 O 21.56943455 40.92716187 23.76975834 O 20.38445349 39.23310907 24.70467573 N 23.77857773 39.43983099 23.55179476 C 21.49620811 39.78494616 24.18102250 C 19.24136318 40.12329024 24.83986487 C 18.16521400 39.37063034 25.59018016 H 21.27534543 39.48795262 27.42128745 H 19.56990803 41.02635469 25.37234201 H 18.91446798 40.42625490 23.83530411 H 17.28062033 40.01049917 25.70702139 H 23.65609916 40.43052033 23.35783289 C 26.78066366 38.79827398 21.56088278 H 27.31344052 37.71741473 19.76020621 H 27.06923978 37.90622025 22.14019287 H 31.57597622 38.46430935 20.70659194 H 30.92920869 39.07902657 19.16617512 O 24.71936283 37.45885735 22.87852837 C 24.71936371 38.69425873 22.87852628 C 22.97759571 38.31224651 25.64375343 H 23.83667578 37.63436206 25.55344307 O 27.86928020 40.92716488 21.98726931 O 29.05426238 39.23310970 21.05235777 N 25.66014211 39.43982993 22.20524558 C 27.94250533 39.78495118 21.57600077 C 30.19735382 40.12328906 20.91717172 C 31.27350356 39.37062962 20.16685659 H 28.16338469 39.48795394 18.33574662 H 29.86881261 41.02635497 20.38469524 H 30.52424522 40.42625047 21.92173479 H 32.15809849 40.01049771 20.05002052 H 25.78262435 40.43051859 22.39921094 C 23.27086723 39.43402603 26.60467698 C 24.54238903 40.02387913 26.65735995 C 24.79852965 41.09719274 27.51086413 C 23.78735401 41.59871096 28.33232358 C 22.52000878 41.01517998 28.29763187 C 22.26674419 39.94368475 27.44083177 H 25.33852405 39.63313829 26.02314218 H 25.79389769 41.54116919 27.53747111 H 23.98833634 42.43531715 29.00137902 H 21.72658102 41.39243042 28.94339270 NAME = C30H22O:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C30H22O/c31-30(25-16-8-3-9-17-25)27-21-11-19-24-18-10-20-26(29(24)27)28(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-21,28H # SMILES : O=C(c1cccc2c1c(ccc2)C(c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HEXQOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.73192083 29.73348123 30.74197418 C 33.64141135 33.04503293 29.86480725 C 32.39495351 30.59124998 29.29518932 C 30.95840556 31.63502068 27.63054699 C 30.54964987 32.72771232 26.91018542 C 31.17605358 33.96933340 27.12477551 C 32.18818217 34.15688058 28.05348754 C 32.61100974 33.03481259 28.85789202 C 31.98655411 31.75739439 28.59858300 C 32.84458614 35.53556162 28.14073547 C 32.04032568 36.63837509 27.45837568 C 32.28947463 37.05283764 26.14453902 C 31.51822069 38.05621635 25.55506117 C 30.48943044 38.66647562 26.27355431 C 30.23936264 38.26825259 27.58864499 C 31.01035691 37.26470328 28.17360196 C 34.29412115 35.53537527 27.66821658 C 34.78064636 34.61442328 26.73359192 C 35.16711614 36.51823364 28.15603060 H 30.50957511 30.65383931 27.47089512 H 29.75882282 32.64317112 26.16508276 H 30.85805433 34.82064702 26.52619455 H 32.85889114 35.81381482 29.20268190 H 33.09867789 36.59014007 25.57949023 H 31.72705482 38.36560890 24.53062421 H 29.89082958 39.45351749 25.81493834 H 29.44471605 38.74499480 28.16305236 H 30.81342250 36.95389532 29.20101387 H 34.11773020 33.84027462 26.34673531 H 34.80188207 37.23056602 28.89701963 O 33.53387973 35.11649848 31.02876410 C 34.03405323 31.86366069 30.48370355 C 33.41231614 30.63230344 30.21576480 C 34.25023852 34.26173018 30.51001974 H 34.82347999 31.90696408 31.23413653 C 37.96416281 33.82167733 29.79012382 C 36.58462573 33.63453568 29.73770219 C 36.10589113 34.67447263 26.29683811 C 36.96517620 35.65446522 26.79325624 C 36.48985650 36.57825971 27.72693694 H 38.61131029 33.26913693 29.10935697 H 36.15513420 32.95088137 29.00781012 H 36.46748687 33.94829905 25.56817614 H 38.00267103 35.69453229 26.46162679 H 37.15720975 37.33788949 28.13374780 C 35.74014561 34.36124269 30.58942691 C 36.29957615 35.27608808 31.49524673 C 37.67723992 35.45260775 31.55487661 C 38.51319350 34.72584078 30.70013318 H 35.62764159 35.84398518 32.13787277 H 38.10601088 36.15916508 32.26565711 H 39.59303408 34.87019389 30.74150924 NAME = C17H28O5S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C17H28O5S/c1-10-9-20-23(19)22-16-13(10)5-7-17(4)8-6-14(21-12(3)18)11(2)15(16)17/h10-11,13-16H,5-9H2,1-4H3/t10-,11+,13+,14+,15-,16+,17+,23-/m1/s1 # SMILES : CC(=O)O[C@H]1CC[C@]2([C@H]([C@H]1C)[C@H]1O[S@](=O)OC[C@H]([C@@H]1CC2)C)C # Smarts: Unknown # Reference code: HEXXAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.79122501 22.02061154 21.87445292 H 13.86812924 20.61451354 21.93562335 S 14.75909413 28.34238194 23.59982895 O 15.72247955 27.26041387 24.38050249 O 15.41425805 22.37374387 22.79827453 C 18.05916864 27.76013999 24.82101031 H 17.76263923 27.47871605 25.84868344 C 16.38406557 23.20175899 23.50184689 H 16.21483976 23.05559242 24.57948784 C 18.73584746 25.04349281 23.61948246 O 15.83971766 29.61383960 23.51570237 O 13.97050982 22.51693435 24.55602629 C 17.98273958 29.30530194 24.70960442 H 18.41813667 29.59172341 23.73594619 C 17.08801733 27.00243239 23.89298079 H 17.15843569 27.37865769 22.86089422 C 16.16758959 24.69185465 23.17905169 H 15.22115924 24.97839890 23.65915782 C 17.27230362 25.47734440 23.93658197 H 17.12536934 25.20757819 25.00031754 C 14.23810435 22.12862984 23.43681656 O 14.60138024 27.99445341 22.19149976 C 16.00733540 24.96862094 21.67802241 H 16.81386942 24.54698381 21.06771774 H 15.94878064 26.04331251 21.47306557 H 15.06872646 24.52782158 21.32123819 C 18.79000152 29.99372202 25.82170084 H 18.71485482 31.08660066 25.74027343 H 19.85473729 29.73943696 25.77876393 H 18.41772350 29.70670198 26.81660061 C 16.56906425 29.90050452 24.72975144 H 16.00126540 29.56452529 25.61303462 H 16.63390597 30.99629327 24.77272974 C 17.77011107 22.70049990 23.12306268 H 17.90132868 22.75138606 22.03188800 H 17.85848984 21.63919770 23.39527318 C 19.50516032 27.27790614 24.59511105 H 19.86886666 27.66464515 23.62900602 H 20.15882040 27.71754800 25.35968635 C 19.64105485 25.75863733 24.64009478 H 19.38489332 25.40084616 25.65161829 H 20.69005016 25.47134791 24.46546206 C 18.84307764 23.51889022 23.84841091 H 19.84549560 23.17524796 23.54883521 H 18.76324273 23.32592735 24.93169041 C 13.31413106 21.33065805 22.55204646 C 19.21709666 25.38790073 22.19279744 H 20.31331143 25.31223656 22.14734117 H 18.94430698 26.40214274 21.87667016 H 18.81281397 24.70257885 21.44109184 NAME = C23H24O3S2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C23H24O3S2/c1-16-8-14-19(15-9-16)28(25)21-7-5-4-6-20(21)23(27-3)22(24)17-10-12-18(26-2)13-11-17/h4-15,22-24H,1-3H3/t22-,23-,28-/m0/s1 # SMILES : CS[C@@H](c1ccccc1[S@@](=O)c1ccc(cc1)C)[C@H](c1ccc(cc1)OC)O # Smarts: Unknown # Reference code: HEXYUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.36782322 30.74518754 34.30039413 C 31.15924109 30.37590460 33.48214778 H 30.23504026 30.75395247 33.94263691 H 31.06198260 29.28873461 33.37612820 O 31.23279598 35.57332242 34.47569026 C 32.13520883 35.56626750 36.75563884 H 31.17514281 35.34239577 37.21481738 C 32.26052818 35.71243306 35.36925043 C 29.94829167 35.24095190 34.99276601 H 29.96433612 34.27589527 35.52509301 H 29.28799076 35.16472565 34.12321196 H 29.56817532 36.02291826 35.66917985 C 32.65277706 32.09251830 34.58233713 H 31.99746601 32.87667330 34.19943180 H 33.97889127 33.49751284 35.53688998 C 34.36922531 30.10664584 35.53752857 H 35.06447604 29.35231754 35.90747161 C 33.24130377 29.76515088 34.78682702 H 33.04188786 28.71436167 34.56998030 S 36.10611512 31.90108800 36.72642521 S 37.98378684 34.99981350 39.08978583 O 36.84073525 30.63286238 37.05095647 O 36.66472450 37.00015010 37.30779045 H 37.54162004 36.79401919 37.69413628 C 35.28082260 32.43437805 38.26782355 C 34.48069027 31.49694940 38.93177141 H 34.30802029 30.52207935 38.47567428 C 33.92469720 31.80590842 40.16524008 H 33.29506614 31.07946907 40.67851329 C 34.19093667 33.05093126 40.74798127 H 33.77073107 33.29935777 41.72251294 C 35.00205112 33.96866193 40.09436538 H 35.23145525 34.91960019 40.57545930 C 35.55484799 33.69092243 38.83001300 C 36.42083260 34.71693149 38.14230073 H 36.72598751 34.35208082 37.15186917 C 35.74410714 36.10389962 37.91605242 H 35.42225965 36.49915978 38.89890792 C 38.93173356 33.54035724 38.58286794 H 38.42984504 32.61534817 38.89177165 H 39.89771632 33.60941159 39.09599899 H 39.09895723 33.53174419 37.49960602 C 34.52075957 35.98566929 37.02893310 C 33.26186582 35.71294603 37.56772694 H 33.14577966 35.60362902 38.64612284 C 33.51410862 36.01237362 34.81715698 H 33.59512067 36.13288753 33.73750481 C 34.62728935 36.14015815 35.63870930 H 35.59765487 36.37959208 35.20708091 C 34.61218117 31.44767708 35.81364887 C 33.76831463 32.44911116 35.33152236 NAME = C4H6OS3:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C4H6OS3/c1-7-3(5)4(6)8-2/h1-2H3 # SMILES : CSC(=S)C(=O)SC # Smarts: Unknown # Reference code: TTOXDM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.41164462 16.30099366 26.74303841 C 21.49707296 14.89306618 25.23866574 H 22.45344120 14.75989497 24.72163356 H 21.53664606 14.39575264 26.21374832 C 22.59193484 18.55524895 26.78845966 C 22.54130581 17.08552226 26.40370511 C 23.87832399 20.61163309 28.06034621 S 24.02394445 18.84864824 27.72465663 S 21.12006005 16.65532449 25.43655896 S 21.43552843 19.63333428 26.34902808 H 22.96089781 20.82106016 28.62335086 H 24.76018835 20.87738606 28.65437719 H 23.86266048 21.18105761 27.12331993 NAME = C25H23NO3S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C25H23NO3S/c1-18-12-15-21(16-13-18)30(28,29)26-23-11-7-6-10-22(23)25(20-8-4-3-5-9-20)24(26)17-14-19(2)27/h3-13,15-16H,14,17H2,1-2H3 # SMILES : CC(=O)CCc1c(c2ccccc2)c2c(n1S(=O)(=O)c1ccc(cc1)C)cccc2 # Smarts: Unknown # Reference code: HEYMAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.02690566 20.04807300 39.14972684 C 31.64834785 19.44695018 39.16252816 H 33.39275114 19.72493670 41.25286324 H 30.94412294 20.04588251 38.56999744 H 31.25488259 19.36249354 40.18246025 H 31.65978107 18.43674213 38.72619062 C 33.02655603 28.00603136 39.71452076 H 33.31319695 26.36511925 38.34470226 H 32.04472817 28.26098427 39.31509269 C 37.08364540 24.55050554 35.19971045 C 37.31838332 23.71540923 36.29080145 H 37.46546394 24.25654293 34.22235441 H 37.88034957 22.79419118 36.17736190 H 35.27381652 21.47118014 36.99371448 S 37.22421567 21.85645012 39.08192356 N 36.90848411 23.52420851 38.81441127 O 37.93940050 21.39523389 37.91638328 O 37.80826856 21.74083201 40.39735102 O 36.30306499 22.52417710 43.53667805 C 36.22105174 24.35536267 39.74212295 C 36.81299069 24.11338782 37.53174436 C 36.02323197 24.01755185 41.18163563 C 37.25693127 24.18188590 42.07698067 C 37.18357498 23.34694197 43.34858296 C 38.27783766 23.58787565 44.36730678 C 35.60288460 21.13556017 39.10692197 C 35.08473375 20.64752220 40.30699493 C 33.80065130 20.10523707 40.31573338 C 33.57642880 20.54941731 37.95766004 C 34.85669865 21.08890403 37.92434941 H 35.65655243 22.99104019 41.30410692 H 35.21588400 24.66343561 41.55072376 H 38.16938518 23.86232164 41.55047406 H 35.67799699 20.69655565 41.21892754 H 39.26776890 23.58758228 43.89034258 H 38.23680330 22.82603154 45.15162599 H 38.14386637 24.58120159 44.82200060 C 35.90156130 26.16381669 36.57460833 C 36.38803116 25.76285157 35.33608327 H 35.37762975 27.11241917 36.68997119 H 36.23830863 26.39830579 34.46347453 C 35.74686639 25.46132597 39.07488737 C 36.10015561 25.32811620 37.68335173 C 35.00497944 26.58782612 39.66582650 C 33.74097258 26.94341942 39.16389255 C 33.55985632 28.73673133 40.77846119 C 34.81701282 28.39993115 41.28208693 C 35.53431370 27.34032623 40.72719180 H 37.42518396 25.23592863 42.34923467 H 33.00014307 29.56664399 41.20934732 H 35.24720930 28.97172459 42.10459239 H 36.52957407 27.10200454 41.10236804 NAME = C30H25Cl2N3O3:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C30H25Cl2N3O3/c1-29(2)25(36)24-23(33(27(29)37)20-13-10-17(31)11-14-20)21-16-18(32)12-15-22(21)35(24)26-30(3,4)28(38)34(26)19-8-6-5-7-9-19/h5-16,26H,1-4H3/t26-/m0/s1 # SMILES : Clc1ccc2c(c1)c1N(c3ccc(cc3)Cl)C(=O)C(C(=O)c1n2[C@@H]1N(c2ccccc2)C(=O)C1(C)C)(C)C # Smarts: Unknown # Reference code: HEZJEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.38913135 36.67542032 22.64165150 C 42.93649247 34.30898646 23.50576197 C 42.51907159 29.66192713 25.71653487 H 42.65365845 30.54331750 26.35813063 H 42.27131068 28.80036421 26.34931583 H 41.68410974 29.85326309 25.03062789 C 41.72845518 33.85080604 22.68858983 H 40.91972930 34.58935647 22.76228003 H 41.35863347 32.88529316 23.05888654 H 41.98017773 33.73001892 21.62650141 C 42.61013769 34.45100318 24.98750956 H 41.77828943 35.15544548 25.11522083 H 43.45715111 34.82548550 25.57432770 H 42.30159625 33.48288147 25.40735022 N 45.03384088 32.93047961 24.22811302 O 45.07103568 27.91735970 26.37106900 N 45.64427495 30.12257280 26.40557237 O 43.47628254 30.70058782 22.91080352 N 44.79271164 34.74906729 22.57483732 C 45.58855694 31.36905891 25.78913871 C 44.89327503 29.03959559 25.92530557 C 44.03232711 30.59304515 24.00774286 C 46.64045556 29.85072945 27.40748388 C 44.25368402 33.51729066 23.14426052 H 44.08322099 32.71591802 22.41641418 C 44.84943760 31.60334219 24.63031414 C 43.80147418 29.34553960 24.88744051 C 47.07401035 32.97767307 27.21277189 H 47.37510732 32.27681041 27.98502127 C 45.96287599 34.96923165 21.83513738 C 45.85330832 33.54906799 25.15223467 C 46.30871865 34.87675447 25.22910758 H 46.03564481 35.62278173 24.49060014 C 46.23589930 32.59110672 26.14676246 C 47.50371096 34.28968698 27.26270183 C 48.95151561 29.49094907 28.00774036 H 49.99967524 29.39331621 27.73278543 C 47.97877365 29.71789679 27.03737183 H 48.25995367 29.80497176 25.98867591 C 46.84580294 33.90581632 21.59524118 H 46.62097989 32.91079836 21.97663269 C 47.13124754 35.23356709 26.28403670 H 47.49658705 36.25535437 26.36399291 C 43.57124347 28.11079850 24.00961087 H 44.47325422 27.86421439 23.43526766 H 42.76065499 28.30969419 23.30096429 H 43.31775409 27.24674144 24.63185767 C 47.43136732 36.45639330 20.62645542 H 47.65562357 37.45385759 20.24882621 C 46.25926735 36.25411341 21.35099851 H 45.56626705 37.07081437 21.54130857 C 48.01372005 34.12890848 20.86922852 H 48.69422462 33.29775812 20.68556342 C 48.31394943 35.40182018 20.38192133 H 49.22951896 35.57105033 19.81663474 Cl 49.77623272 29.10616981 30.56258604 Cl 48.53358536 34.80433641 28.57057760 C 48.56720600 29.38629759 29.34561920 C 46.26355402 29.73329747 28.74453083 H 45.21373162 29.82791809 29.01770038 C 47.22766897 29.50032411 29.72220790 H 46.94724186 29.41030704 30.76960179 NAME = C25H29N3O2:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C25H29N3O2/c29-23-21(17-20-11-5-2-6-12-20)28-22(18-26-23)27(16-13-19-9-3-1-4-10-19)24(30)25(28)14-7-8-15-25/h1-6,9-12,21-22H,7-8,13-18H2,(H,26,29)/t21-,22+/m0/s1 # SMILES : O=C1NC[C@H]2N([C@H]1Cc1ccccc1)C1(CCCC1)C(=O)N2CCc1ccccc1 # Smarts: Unknown # Reference code: HICYID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 47.55423002 45.27313740 46.44081864 C 46.85698097 44.01978476 46.76948639 C 47.59110964 43.59627615 48.05007094 C 45.34263013 44.23629953 47.04710319 C 44.62846774 43.01107659 46.46972764 C 45.45981589 42.66903233 45.22624375 C 46.90623365 42.86193007 45.70403541 C 47.43820356 45.86851810 45.11879384 C 46.83762731 46.11344799 50.15088996 C 45.54076512 46.03805013 50.65818307 C 45.30688893 45.44392908 51.89881076 C 46.37909640 44.92606158 52.62729874 C 47.15058621 47.40016279 45.18684336 C 45.85170269 47.71857734 45.87203836 C 44.62823865 47.51859912 45.21581249 C 43.41192863 48.20669304 47.19062458 C 44.62216929 48.42460977 47.84956657 C 45.82888194 48.18019292 47.19245973 H 45.15410438 44.39018669 48.11558916 H 45.02555557 45.14984541 46.52619337 H 44.66855888 42.17850019 47.18737582 H 43.57219617 43.20709155 46.24278234 H 45.22630498 43.37428743 44.41215661 H 45.27328090 41.65838929 44.84016225 H 47.60663132 43.08692942 44.88887997 H 47.25962023 41.94470322 46.19616150 H 46.58872626 45.40053168 44.60425414 H 47.00006984 46.56543296 49.17249070 H 44.71181499 46.43801796 50.07419333 H 44.29386743 45.38316592 52.29630188 H 46.20687098 44.46105859 53.59808664 H 47.98371926 47.89377413 45.70904842 H 47.15094035 47.77280543 44.15360577 H 44.62996857 48.78643942 48.87788913 H 46.77266700 48.35562466 47.71060839 C 43.41899120 47.75715426 45.86787445 H 44.62442076 47.16911151 44.18139385 H 42.47830023 47.59535367 45.34127366 H 42.46731273 48.39407940 47.70086991 O 48.56154236 45.95779321 42.98375033 N 48.70553640 44.39013328 48.17283208 N 49.81654818 45.29287811 44.75563334 C 48.88038185 45.26050214 47.03114557 C 48.63853417 45.68071351 44.17821407 C 49.96093134 44.70204396 46.07670085 C 49.56344882 44.38839910 49.33916729 C 49.31070443 45.58821511 50.28174052 C 47.92130879 45.58747428 50.86696492 C 47.67305210 44.99586644 52.11221674 H 50.57805942 45.18242435 44.09088660 H 49.16959661 46.28141628 47.34458005 H 50.96538173 44.93245692 46.46252160 H 49.86131512 43.60355254 46.04000167 H 50.61929043 44.37451219 49.02643108 H 49.35411100 43.44811512 49.86680591 H 50.06074612 45.54251837 51.08509768 H 49.49477646 46.52633638 49.73543672 H 48.50479074 44.57848361 52.68304101 NAME = C12H12N2S2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12N2S2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h1-8H,9-10H2 # SMILES : S(Cc1ccncc1)SCc1ccncc1 # Smarts: Unknown # Reference code: VIFTOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.89812911 30.30729005 22.83529983 N 17.38496894 31.38801633 24.83041087 C 18.04944805 30.74240132 23.85888915 C 19.41839961 30.86992395 23.63732255 S 22.14463308 30.51025908 27.01692490 C 20.16631812 31.72244171 24.45865763 C 19.47981217 32.39770499 25.47305721 H 20.00702968 33.07643384 26.14417232 C 18.10595548 32.19690414 25.61661208 H 17.55552515 32.71545949 26.40567521 C 21.64199034 31.88149612 24.29117066 H 21.99914734 32.83433487 24.70147154 H 21.94290760 31.83029551 23.23463967 N 27.40047819 31.38801478 27.23357549 C 26.73599879 30.74240038 28.20509763 H 27.33631797 30.08818573 28.84200495 C 25.36704740 30.86992443 28.42666505 H 24.88731793 30.30729078 29.22868801 S 22.64081384 30.51025202 25.04705826 C 24.61912921 31.72244327 27.60533069 C 25.30563580 32.39770750 26.59093205 H 24.77841909 33.07643808 25.91981804 C 26.67949224 32.19690474 26.44737599 H 27.22992284 32.71545989 25.65831279 C 23.14345739 31.88149892 27.77281861 H 22.78630098 32.83433781 27.36251801 H 22.84253974 31.83029741 28.82934946 NAME = C26H31NO2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C26H31NO2/c1-26(25(28)16-18-6-4-3-5-7-18)14-12-22-21-11-9-20(29-2)17-19(21)8-10-23(22)24(26)13-15-27/h3-7,9,11,17,22-25,28H,8,10,12-14,16H2,1-2H3/t22-,23-,24+,25+,26+/m1/s1 # SMILES : N#CC[C@H]1[C@@H]2CCc3c([C@H]2CC[C@]1(C)[C@H](Cc1ccccc1)O)ccc(c3)OC # Smarts: Unknown # Reference code: HIGZAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.70613623 39.23422085 35.96739880 C 39.55682892 37.31684492 35.61241655 H 38.78919471 37.01419748 34.90132692 C 40.59766311 36.42730465 35.91052386 C 41.59209053 34.28602617 35.54830149 H 42.57983226 34.67817717 35.25617944 H 41.36522903 33.39846033 34.94912859 H 41.61348111 34.00885895 36.61475332 O 40.55436045 35.21808464 35.26970193 C 41.59082847 36.81946722 36.80809796 H 42.41996939 36.15434840 37.04712913 C 41.55272161 38.08265760 37.42028739 C 40.50344742 38.97290442 37.14459231 H 42.50663152 37.91995965 39.33244807 C 41.35911664 40.49312987 39.00533126 H 40.95272331 39.84180858 39.80058068 C 40.44262534 40.36031220 37.77357927 H 40.82450476 41.07963263 37.02038826 C 39.02336045 40.81281125 38.13741222 H 38.59543269 40.11021531 38.87046055 H 38.36374448 40.77369673 37.26018370 C 39.01644162 42.24311732 38.67607567 H 37.98535982 42.52016930 38.93956481 H 39.33331441 42.92952920 37.87485966 C 39.93267572 42.46727396 39.90055267 C 41.36484190 41.94983504 39.52009399 H 41.69630997 42.58858286 38.68735783 C 42.43129053 42.18214198 40.62645614 H 42.32637892 43.18677780 41.05743144 C 42.42701095 41.21105112 41.71404595 C 40.01600701 43.98849107 40.22458697 H 40.57798621 44.09246458 41.17409579 C 39.35854090 41.74835539 41.13740299 H 39.84589690 42.07264925 42.06670313 H 39.47956388 40.66132795 41.07768082 H 38.28301220 41.94508673 41.23911995 H 38.11130809 44.16216560 41.24837956 C 38.65699208 44.68881776 40.45361367 H 38.05484855 44.62661901 39.53755132 C 38.85059962 46.13391662 40.83873194 C 39.16578420 46.49045871 42.15920122 H 39.21689209 45.71481709 42.92567485 C 39.40680907 47.81906884 42.50461919 H 39.64335371 48.07558144 43.53739951 C 39.34175455 48.82100330 41.53277834 H 39.52911472 49.85986241 41.80333805 C 39.02772453 48.48360642 40.21671331 H 38.96630448 49.25870642 39.45266921 C 38.78287783 47.15104700 39.87452629 H 38.51975127 46.89491289 38.84646219 O 40.74438791 44.63629379 39.17570057 H 40.67777059 45.59473734 39.32861227 C 42.66359764 38.44959492 38.37665248 H 43.62174242 38.07837864 37.98302245 C 42.74881618 39.94808296 38.65579347 H 43.46581699 40.10738316 39.47180066 H 43.14203212 40.48232585 37.77391472 H 43.43286693 42.16010075 40.17464841 N 42.43197968 40.41757779 42.56397832 NAME = C20H34O4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C20H34O4/c1-18(2)15-5-4-13-10-20(12-22,17(24)11-21)9-6-14(13)19(15,3)8-7-16(18)23/h4,14-17,21-24H,5-12H2,1-3H3/t14-,15-,16-,17-,19+,20+/m0/s1 # SMILES : OC[C@@H]([C@]1(CO)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C1)O # Smarts: Unknown # Reference code: HIHHIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.38882196 46.99219819 44.86473327 O 44.97984524 47.37437520 41.13387440 H 43.93085196 45.33517794 46.12426899 H 42.71509186 46.60559364 44.09464835 H 45.92131989 47.28919514 42.98526617 H 47.65425836 46.96403279 41.45937115 H 46.03195064 46.12628999 45.49271345 H 45.34136358 46.51571890 40.86692192 C 43.89263079 46.56231260 48.73044310 C 43.98612783 47.18731583 47.29146547 C 42.39893874 46.46143016 49.10729888 C 44.50341840 45.15535320 48.87537188 C 46.34802780 46.63041107 46.41573577 O 44.63104386 47.06038059 51.06956794 H 46.62100407 47.02677352 49.32481205 H 42.35494742 46.02422841 46.44089834 H 42.27231471 46.12404301 50.14719998 H 41.86671342 45.72923419 48.48688835 H 41.89141902 47.43090560 48.99725616 H 44.25278561 44.73867662 49.85871403 H 45.59615829 45.14877803 48.80208918 H 44.11115096 44.46985897 48.11363015 H 47.35356416 47.03570338 46.24618142 H 46.44342584 45.86324967 47.18976013 H 43.72465096 46.95555269 51.39637847 C 44.10019617 48.09873649 44.60160551 C 45.07452506 48.69044902 45.60380341 C 46.35329483 49.20000325 44.89840162 C 46.07166347 50.01235555 43.63254479 C 45.19869900 49.27285672 42.60062135 C 43.88963420 48.87275464 43.32692330 C 45.86391789 47.95476159 42.10146352 C 47.30219006 48.00546271 41.58170882 C 44.81652309 50.23408560 41.44934726 O 47.39207390 48.68424044 40.31818929 O 45.89758430 50.94602049 40.86209712 H 44.58054007 49.59194860 46.02008156 H 46.99880325 48.34670310 44.64729916 H 46.93404764 49.81828244 45.59788031 H 45.53705901 50.93930296 43.90003781 H 47.01319562 50.34717620 43.17618611 H 43.23110203 48.30979958 42.65265228 H 43.36280547 49.81142629 43.57769787 H 47.94602964 48.48575462 42.33692213 H 44.14815110 51.00165316 41.86816204 H 44.24623775 49.67397980 40.68909302 H 48.32786919 48.75182855 40.07704513 H 46.48067631 50.27505689 40.45133904 C 45.98676316 48.60413735 47.95264869 C 45.98374208 47.92404175 49.31852461 C 44.56651513 47.55459486 49.72356144 C 45.36726304 47.75042596 46.82383556 H 45.41628783 49.54582202 48.03131488 H 47.01368666 48.89092712 47.68328956 H 46.39784633 48.59887219 50.08087945 H 43.96045203 48.48410010 49.70851677 H 43.33054385 48.07773410 47.34276796 NAME = C27H21NO2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C27H21NO2/c29-26(22-14-6-2-7-15-22)28(27(30)23-16-8-3-9-17-23)20-24-18-10-11-19-25(24)21-12-4-1-5-13-21/h1-19H,20H2 # SMILES : O=C(N(C(=O)c1ccccc1)Cc1ccccc1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HIHTAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.75328529 30.97160821 38.71444700 C 26.31655331 32.39006528 37.94689117 H 25.72627870 31.63528549 37.42737512 C 28.63269650 35.37019002 40.00506267 C 28.02597804 36.06608456 41.06416593 H 26.98928307 35.83746831 41.31280598 C 28.72667928 37.01541142 41.80254233 H 28.23506648 37.53726459 42.62359271 C 27.84264113 34.33990278 39.28048970 C 28.21142362 32.98640745 39.32565082 C 25.93962556 33.73318295 37.89716868 H 25.05768586 34.03250952 37.33073599 C 26.69493587 34.69956767 38.55993114 H 26.41514676 35.75090610 38.49778324 O 29.01054929 36.16677317 36.56458967 H 29.09208701 32.69209896 39.89816768 C 34.54235420 38.17992623 34.83143390 H 35.35336936 38.90783914 34.82643416 C 34.02551495 37.69948112 33.62467424 H 34.43561079 38.05022999 32.67771228 C 32.98934336 36.76481450 33.63315065 H 32.59591830 36.37466036 32.69479780 C 32.45287539 36.32798358 34.84311822 H 31.64326456 35.59825935 34.84622718 C 29.92039735 39.97721404 34.88000000 H 29.52909489 40.34474249 33.93159115 H 29.27212938 37.94030445 34.54529768 N 31.10098899 36.05698845 37.50426844 C 30.65686457 35.03934659 38.48003746 H 29.97955350 34.35705347 37.95626931 H 31.55777853 34.49493695 38.78414014 C 29.97124890 35.66573096 39.67631579 C 30.06190650 37.28276995 41.49458425 H 30.62666365 38.01097713 42.07673634 C 30.67154795 36.61314718 40.43753181 H 31.71396412 36.81794166 40.18871787 C 32.47880338 36.29923563 37.37199187 O 33.26293848 36.01422757 38.27121899 C 32.96449425 36.81252512 36.05449558 C 34.02607450 37.72602554 36.04119575 H 34.43062498 38.07753787 36.98943428 C 30.07844316 36.72070228 36.78138827 C 30.30796807 38.15072045 36.41812019 C 30.93967804 39.03423046 37.30318692 H 31.32004268 38.66844209 38.25645356 C 31.05429508 40.38460946 36.97792681 C 29.78098061 38.63382429 35.21363475 H 31.53314158 41.07057561 37.67629467 C 30.55695722 40.85563034 35.76208453 H 30.65906731 41.90937988 35.50286715 NAME = C16H12N6(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H12N6/c1-3-7-13(8-4-1)21-11-15(17-19-21)16-12-22(20-18-16)14-9-5-2-6-10-14/h1-12H # SMILES : c1ccc(cc1)n1nnc(c1)c1nnn(c1)c1ccccc1 # Smarts: Unknown # Reference code: HIMHER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.81269277 35.47460660 26.36447958 N 22.88452138 35.21703061 27.63869179 N 20.10389237 34.58597426 30.03896077 N 20.17448493 34.34980545 31.31737787 N 21.49587711 34.37272588 31.66723742 C 21.09488823 35.73248156 24.67991475 C 21.93455526 36.48296176 23.85055625 C 21.55057182 36.72672029 22.53426121 C 20.33613370 36.23917436 22.04624388 C 19.50591091 35.49173900 22.88261521 C 19.88291488 35.22790453 24.19848731 C 20.71598405 35.22307526 27.10980486 C 21.61795579 35.05490085 28.14318223 C 21.36941382 34.76641980 29.53807914 C 22.26954753 34.63012864 30.57773211 H 22.87329899 36.86184753 24.24765548 H 22.20447948 37.31103537 21.88757256 H 20.03917031 36.43849882 21.01727056 H 18.56145141 35.09805194 22.50839442 H 19.24762251 34.61699056 24.83792143 H 19.63525470 35.20679388 27.09078991 H 23.34568642 34.72666330 30.61252242 C 21.88947777 34.13965474 33.01137208 C 20.99039096 34.42403912 34.04426112 C 21.37345789 34.19302924 35.36310936 C 22.64436364 33.69392915 35.65715749 C 23.15969707 33.62721654 33.29284901 H 20.00734065 34.81916090 33.79937479 H 20.67332764 34.41403450 36.16821965 H 22.93948391 33.52129574 36.69147195 C 23.53362031 33.41403319 34.61874277 H 24.52349722 33.01459612 34.83697763 H 23.84443645 33.37697626 32.48401883 NAME = C12H10N2S2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H10N2S2/c13-7-1-3-9-10-4-2-8(14)6-12(10)16-15-11(9)5-7/h1-6H,13-14H2 # SMILES : Nc1ccc2c(c1)SSc1c2ccc(c1)N # Smarts: Unknown # Reference code: HIPMOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.21363917 40.16614262 47.56516745 S 41.89437975 41.05814678 43.87820207 N 43.36169882 42.68730524 39.21755485 H 42.60911035 42.11262982 38.85515693 H 44.13442009 42.77004831 38.56637651 C 44.36982929 42.14791758 43.31524611 C 43.12355556 41.73068560 42.78998852 C 42.79959893 41.88472617 41.44278450 H 41.82910548 41.53601394 41.08642359 C 43.70920899 42.46801407 40.54706757 C 44.96799177 42.85032089 41.04206723 H 45.71110657 43.27212351 40.36357588 C 45.28072487 42.67994877 42.38404658 H 46.27872430 42.95718699 42.72317807 N 45.92634847 41.79447954 48.81618694 H 45.82643082 40.88835071 49.25938379 H 46.79599619 42.25426650 49.06064343 C 44.23042905 41.04983048 45.60693168 C 44.63536165 40.95239496 46.93721655 C 45.55759594 41.86307919 47.47624651 C 46.01961347 42.90045266 46.64783440 H 46.69861525 43.65323654 47.05117586 C 45.59863501 42.99118272 45.32777224 H 45.95631302 43.82627037 44.72565384 C 44.71999250 42.05975741 44.74452098 NAME = C24H21N3O4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C24H21N3O4/c1-29-20-13-17-14-22(28)25-27-23(16-9-5-3-6-10-16)26-31-24(27,18-11-7-4-8-12-18)19(17)15-21(20)30-2/h3-13,15H,14H2,1-2H3,(H,25,28)/t24-/m0/s1 # SMILES : COc1cc2c(cc1OC)CC(=O)NN1[C@]2(O[N][C]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HIQXIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.08482945 26.72375575 16.17179431 C 26.43406420 25.80503925 14.32778995 H 25.50413583 26.37151491 14.27886831 C 26.74312388 24.87673874 13.33190628 H 26.05341557 24.71508333 12.50332942 O 28.80571752 21.00638407 18.42179803 C 27.53261667 20.83556591 17.80583703 H 26.95113665 20.21768808 18.49685427 H 27.61895094 20.31888874 16.83677722 H 27.02172737 21.80066428 17.65941535 C 35.10655210 23.51045954 11.03233142 H 35.81809807 22.74153383 10.73210770 C 35.33971487 24.84830434 10.70358604 H 36.23378386 25.12771693 10.14666891 O 32.91858270 26.45022014 16.19796439 C 32.55940945 25.45952380 15.58411158 N 31.71654340 25.56532804 14.48856330 H 31.28875041 26.47207023 14.31014029 N 31.18676086 24.48202374 13.84343054 C 30.16523567 23.62431472 14.48868180 C 30.52990830 23.10772252 15.87995074 C 31.77851907 23.24740331 16.49883478 C 32.94499746 24.02915757 15.92286573 H 33.74808534 24.09369810 16.66320144 H 33.35695580 23.53188565 15.03120602 C 31.97334090 22.65091112 17.75792424 H 32.93732643 22.78399980 18.24470513 C 30.98422279 21.90491791 18.39039611 C 29.72849500 21.74838016 17.75034388 C 29.52647403 22.35700026 16.52004678 H 28.56476203 22.25390872 16.02229739 C 31.84961146 23.71386107 12.88371605 N 31.27983437 22.56962862 12.68098869 O 30.15743708 22.50142448 13.55393860 C 28.81838883 24.34020988 14.45626315 C 28.50283558 25.26694697 15.45856140 H 29.18148547 25.40275615 16.30110662 C 27.93495261 24.15329082 13.38896916 H 28.18761483 23.43279376 12.61296262 O 31.11155704 21.30007498 19.60157988 C 32.35425398 21.44105483 20.28260843 H 32.57598467 22.49698169 20.50494268 H 33.18444579 21.00763598 19.70234207 C 33.04472916 24.13383746 12.14849377 C 33.97108258 23.15326175 11.75303520 H 33.78353577 22.11479177 12.02122119 C 34.42352705 25.82636687 11.09278547 H 34.59562404 26.87074961 10.83380378 C 33.28153531 25.47587098 11.81066086 H 32.56725106 26.24652307 12.09170988 H 32.24074118 20.88891525 21.22048332 NAME = C25H29NO4S:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C25H29NO4S/c1-17-9-11-20(12-10-17)31(28,29)26-21-15-19-13-14-25(21,24(19,2)3)16-30-23(26)22(27)18-7-5-4-6-8-18/h4-12,19,21,23H,13-16H2,1-3H3/t19-,21-,23+,25-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1[C@@H](OC[C@@]23[C@H]1C[C@H](C3(C)C)CC2)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: HIRSOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.24660197 33.78697121 42.32771998 H 38.16928825 33.80529733 42.12650298 C 39.62151429 32.86461395 43.50200942 H 39.35730045 33.28114757 44.48333512 C 39.01098752 31.47448709 43.22279228 H 37.95647693 31.55272318 42.92751247 H 39.04690439 30.82596389 44.10742749 H 39.33718712 30.69153927 41.16379506 O 38.76221505 35.39472554 39.67573051 H 39.55329927 34.81699449 42.53362830 C 39.43898690 37.37822246 41.70035590 H 38.42156895 37.09696905 41.43407709 H 38.85147202 38.79826167 43.20487160 C 42.01255749 33.60195501 39.63784164 H 42.63259191 34.44422279 39.30995830 C 41.59680096 32.79455078 38.36377492 C 42.67816079 32.38990446 37.41618730 C 44.04311410 32.61038224 37.66540583 H 44.36408519 33.06234850 38.60185603 C 44.99839139 32.22200140 36.72775680 H 46.05559513 32.39298566 36.92984135 C 44.60380048 31.61404909 35.53457961 H 45.35353545 31.31402234 34.80218913 C 43.24718893 31.39088628 35.27888892 H 42.93796373 30.91888788 34.34637872 C 42.29227265 31.77499446 36.21327498 H 41.22935060 31.61644723 36.03474504 O 40.42507979 32.52179464 38.15461493 C 40.90487345 32.08265389 41.81356177 C 42.11286142 31.67025835 40.99814254 H 42.84411648 31.12563426 41.60969382 H 41.81365386 31.00612904 40.16687569 O 42.82473717 32.81014510 40.48355121 N 40.87729209 34.15288643 40.37789191 C 40.03413955 33.18693503 41.12559397 C 39.90631837 30.92763757 42.07215672 H 40.43335889 30.00956089 42.36593674 C 41.14251373 32.63629206 43.26933266 C 41.76870209 31.61248065 44.22910399 H 41.24796353 30.64938929 44.26347999 H 41.77590141 32.01894735 45.25035268 H 42.81591739 31.41421613 43.95858147 C 41.98870870 33.91406027 43.37373765 H 43.04115379 33.69894309 43.14610113 H 41.94328041 34.30403620 44.40151558 S 40.19772428 35.55617884 39.77312030 O 41.00273360 35.92942095 38.62293886 H 41.67382916 34.71122848 42.69715248 C 40.50924255 36.77610722 41.04226192 C 39.69110664 38.32769319 42.69143696 C 40.99870276 38.68600490 43.03833309 C 42.05993343 38.06996256 42.35361501 H 43.08768755 38.33714793 42.60440789 C 41.82527425 37.12579644 41.36163136 H 42.65939482 36.66059682 40.83806885 C 41.27086410 39.70536700 44.11094691 H 40.34122701 40.08186902 44.55379363 H 41.82603792 40.56505363 43.70895912 H 41.88206420 39.27806374 44.91880808 NAME = C9H9NO2:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H9NO2/c1-7(11)10-9(12)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12) # SMILES : O=C(c1ccccc1)NC(=O)C # Smarts: Unknown # Reference code: VIGXEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.83931183 36.78917346 37.82111090 O 34.60307314 35.21639063 39.60768914 C 34.20415080 36.32515152 39.90602279 C 35.69002794 36.54073159 41.88045958 N 33.42775575 37.13225886 39.05443125 C 32.21852050 37.98622830 37.11828541 H 33.31894877 38.09831152 39.34530817 H 33.00460296 38.67280633 36.77195420 H 31.65362471 37.62918099 36.25340332 H 31.54888720 38.55010413 37.78291907 C 34.52861573 36.97188443 41.22471125 C 33.71607079 37.93856298 41.83537548 C 34.06654054 38.47201905 43.07565113 C 35.23596882 38.05223817 43.71121122 H 32.77951687 38.25217326 41.37142394 H 33.42019001 39.20986435 43.55041112 H 35.51149975 38.47305734 44.67807283 H 36.95714301 36.75125353 43.60809934 H 36.29770326 35.77263340 41.40366203 C 36.04631043 37.08454455 43.11115913 NAME = C19H25NO4S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C19H25NO4S/c1-13-6-8-16(9-7-13)25(22,23)20-10-17-14(2)19(5,15(3)21)24-12-18(17,4)11-20/h6-9H,10-12H2,1-5H3/t18-,19+/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CC2=C(C)[C@@](OC[C@]2(C1)C)(C)C(=O)C # Smarts: Unknown # Reference code: HIYDAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.52364355 28.38917056 30.91048126 O 34.41625861 27.74279173 29.65952501 N 34.29816284 29.19286826 31.67781796 C 32.44223272 29.86667177 32.93627908 C 32.86019627 29.47130939 31.50889348 H 32.35138405 28.57938567 31.12792174 H 33.56386265 29.77198080 28.26206464 H 35.56176925 29.56286043 33.33753850 C 32.22466844 28.61971014 33.81405484 H 31.38996930 28.01723367 33.42716806 H 31.98952471 28.91605323 34.84329739 H 33.11994379 27.98563640 33.82997124 H 31.32564281 31.58263514 32.21405994 H 30.28844270 30.26655275 32.84369373 C 34.87827019 30.11536832 32.67731014 H 35.45515683 30.93000321 32.20390695 H 32.68184055 30.31424558 30.81400598 C 35.37601210 30.16547936 29.36318775 C 34.37963334 30.47317579 28.43079851 C 34.46416320 31.65843258 27.70545758 H 33.69110810 31.89100501 26.97147156 C 35.52836948 32.55314609 27.89336003 C 36.52275107 32.21511872 28.82161729 C 36.45468602 31.03336758 29.55667746 H 37.24347915 30.76283998 30.25682893 C 35.59024883 33.84800607 27.13000696 H 35.17993852 33.73952928 26.11787252 H 36.61945562 34.21823390 27.04612302 H 35.00131135 34.62666518 27.63841773 H 37.37114733 32.88555455 28.96658171 O 31.13745121 31.38022647 34.29476590 O 32.35687419 33.95696239 32.95724117 C 32.24643575 32.23535253 34.66544263 C 33.58853721 31.75977857 34.13888536 C 33.65774824 30.66098633 33.37720198 C 31.23754557 30.80022516 32.98799432 C 31.85122558 33.60269711 34.00820535 C 30.73817125 34.39331223 34.65968048 H 31.11006437 34.87995170 35.57382360 H 29.90566024 33.74178132 34.95394475 H 30.38960241 35.16389154 33.96534178 C 32.22730038 32.26400809 36.19433485 H 31.21729923 32.47347407 36.56497297 H 32.91088243 33.02549409 36.59072276 H 32.53754013 31.28378612 36.57723358 C 34.79303450 32.57637793 34.51496114 H 34.57480494 33.65213079 34.49373450 H 35.62886070 32.39551346 33.82817913 H 35.14569759 32.33083443 35.52885875 NAME = C11H11ClO2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H11ClO2/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-7H,1-2H3/b10-7- # SMILES : COC(=O)/C=C(/c1ccc(cc1)C)\Cl # Smarts: Unknown # Reference code: HOGXOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.29670539 43.63987098 52.44940072 O 39.89136642 44.43372565 50.84236867 C 40.82086960 44.58102761 51.84353698 C 41.09801507 46.01306946 52.01335811 C 41.94119101 46.60165447 52.89329157 C 42.17087269 48.05681163 52.92897312 C 42.44113427 48.73110211 54.13213282 C 42.10896983 48.81406281 51.74681735 C 39.52209088 43.07204957 50.56533775 H 40.53889342 46.67205113 51.35112577 H 42.50516349 48.16329620 55.05880033 H 41.94714758 48.31359029 50.79270557 H 40.39592207 42.48874682 50.24753535 H 39.08753172 42.59822111 51.45492780 H 38.78391170 43.12716956 49.76023143 C 42.61110633 50.10997082 54.15116062 C 42.53988725 50.87121166 52.97466714 C 42.29088433 50.19345807 51.77440866 C 42.74108248 52.36141281 53.00642737 H 42.80574136 50.60918163 55.10182460 H 42.25155221 50.75475235 50.83971055 H 42.02574567 52.84417125 53.68745975 H 42.61484006 52.80668504 52.01240832 H 43.74830694 52.61819618 53.36549112 NAME = C25H24O6:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C25H24O6/c1-29-22(26)24(28,20-14-8-4-9-15-20)25(23(27)30-2,21-16-10-5-11-17-21)31-18-19-12-6-3-7-13-19/h3-17,28H,18H2,1-2H3/t24-,25-/m1/s1 # SMILES : COC(=O)[C@@]([C@@](c1ccccc1)(C(=O)OC)OCc1ccccc1)(c1ccccc1)O # Smarts: Unknown # Reference code: HOHFAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.74978060 34.26296151 33.67118251 C 16.13165260 34.01610139 35.31418512 H 16.46521190 33.02884709 34.99416772 C 16.66788717 34.58085764 36.47063561 H 17.40883163 34.04356343 37.05786340 C 15.37187026 34.75225285 39.53027644 C 14.21889623 34.27427104 38.89465795 H 13.58154730 34.96603909 38.34871244 C 13.89111582 32.91953250 38.92897526 H 12.98821186 32.57304125 38.42634736 C 14.72015782 32.01429875 39.58941366 H 14.46873694 30.95394906 39.61472266 C 15.87978221 32.47797176 40.21305208 H 16.54191685 31.77957036 40.72510551 C 16.20258205 33.83316332 40.18568523 H 17.11839350 34.17269956 40.66253953 C 15.28950035 36.53637406 36.15504020 H 14.95463552 37.51855962 36.47764921 C 14.75443604 35.96772945 34.99908214 H 14.00925480 36.52011822 34.42574750 O 17.93804951 35.63385615 38.64801663 O 14.61807767 37.02368227 39.01593885 O 16.43219027 38.76830803 37.80188030 O 18.55753508 38.02699766 38.00004141 O 16.00917980 36.23121232 41.79879051 O 16.99307470 37.91067737 40.65347182 C 16.24878824 35.84328381 36.90645663 C 16.81517160 36.38602883 38.22773509 C 15.74084358 36.23148663 39.39344478 C 13.62138019 37.23991828 40.01577551 H 13.39096149 36.29279593 40.53672878 H 13.98962350 37.95409085 40.77434845 C 12.37731886 37.79037431 39.36893805 C 11.49515580 38.56808821 40.12900361 H 11.74098637 38.80270812 41.16653378 C 10.30971741 39.04856759 39.57378756 H 9.63407458 39.65296125 40.17920095 C 9.99552248 38.76605321 38.24288866 H 9.07272729 39.14594393 37.80471087 C 10.87530728 38.00066048 37.47647409 H 10.64134162 37.77995193 36.43469538 C 12.05807437 37.51343663 38.03476797 H 12.74596176 36.92482178 37.43037044 C 17.35278032 37.83103472 38.02513680 C 16.95189938 40.10279405 37.61442292 H 17.62155792 40.13736155 36.74680806 H 16.07268368 40.73179991 37.45282643 H 17.49769663 40.41886213 38.51130375 C 16.35610088 36.87748284 40.66764621 C 16.46944073 36.84712076 43.02059443 H 16.04896395 37.85512992 43.12397197 H 16.11590858 36.19497846 43.82330405 H 17.56389162 36.91443727 43.02600666 H 18.69424958 36.25183984 38.51872605 NAME = C30H30N2O6S:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C30H30N2O6S/c1-19(2)21-14-16-31-17-15-30(26(28(33)37-4)27(31)29(34)38-5)23-8-6-7-9-24(23)32(25(30)18-21)39(35,36)22-12-10-20(3)11-13-22/h6-14,18H,1,15-17H2,2-5H3/b21-14+,25-18+/t30-/m0/s1 # SMILES : COC(=O)C1=C(N2C/C=C(\C=C\3/[C@]1(CC2)c1ccccc1N3S(=O)(=O)c1ccc(cc1)C)/C(=C)C)C(=O)OC # Smarts: Unknown # Reference code: HOHJEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.17868106 29.06278445 34.44084207 C 28.77982264 29.36275225 38.38701127 C 28.63814508 28.59652603 39.68104489 C 27.56235598 27.86111087 40.16054764 H 26.67371410 27.71415772 39.54525702 C 29.77599202 28.78675856 40.46936675 C 30.27694762 29.69910082 38.38601033 C 31.15282903 29.96283616 37.39353685 C 31.15418726 29.99003268 35.91477019 C 28.07731001 29.45644843 36.04218965 C 28.31156235 28.67157578 37.12978479 C 27.81070703 28.84506644 34.68685080 C 26.41597548 28.92191318 32.79096124 H 27.25936233 29.06224137 32.10311037 H 25.54695841 29.49729581 32.46097195 H 26.17505543 27.85301655 32.84453389 C 28.26859193 27.20162479 37.08008231 C 27.16936382 25.32435006 36.16019882 H 27.92729617 25.10783874 35.39561326 H 26.16996148 25.08862201 35.78335620 H 27.39151971 24.74526627 37.06445726 N 30.74687364 29.55153131 39.75010506 O 26.73901936 29.43206945 34.10036581 O 28.47390109 27.96971409 34.17132553 O 29.12615139 26.48160347 37.55924333 O 27.15232942 26.73504845 36.44763551 C 32.29136020 29.14464334 35.40418389 C 32.10588949 27.66560670 35.60879169 H 31.19894858 27.32464334 35.08680113 H 31.94907748 27.42484272 36.67040563 H 32.96875955 27.09780926 35.24048259 C 27.64266949 27.30020622 41.43831214 H 26.81259301 26.71077183 41.82616196 C 28.79197658 27.47997185 42.21171460 H 28.85466458 27.02440959 43.19974022 C 29.87970933 28.21939032 41.73872619 H 30.77711532 28.34540594 42.33674720 H 33.46475902 30.76461834 34.69498387 H 32.17924828 30.05096459 37.75763885 C 30.41636348 30.62017750 34.97124935 H 30.76158528 30.46090358 33.94771148 C 29.11463991 31.38125499 35.05498741 H 29.26013047 32.44748668 35.28276459 H 28.63795454 31.35196640 34.06271490 C 27.91581964 30.65732398 38.50784586 H 26.86386070 30.34162727 38.54374292 H 28.13064859 31.18783469 39.44246402 C 28.18979121 31.56369475 37.33217089 H 27.44556373 32.37609513 37.28483571 H 29.17346684 32.03577635 37.47413847 C 29.33583419 34.07902612 39.85473381 H 29.29772515 34.88330032 39.11863420 C 30.34984802 33.12606418 39.77144342 H 31.10578424 33.16990091 38.98955289 N 28.18343428 30.83907342 36.05708258 O 32.62554833 31.26459311 39.62675891 C 30.39782048 32.09987303 40.71703896 C 29.45069882 32.02672381 41.74546599 H 29.50602116 31.22638769 42.48099124 C 28.44607103 32.98644072 41.80912476 H 27.70583758 32.93015493 42.60849871 C 28.36674645 34.02398589 40.86525288 C 27.28067778 35.06064736 40.95763115 H 26.29682654 34.59687477 41.11100133 H 27.23184376 35.67585014 40.05127083 H 27.45432316 35.73525079 41.80914481 S 31.60385959 30.81030726 40.54089540 O 31.94087435 30.29794609 41.84910510 NAME = C32H32Cl2:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C32H32Cl2/c1-29(2,3)32(30(4,5)6)26-25(27(33)23-19-13-14-20-24(23)28(26)34)31(32,21-15-9-7-10-16-21)22-17-11-8-12-18-22/h7-20H,1-6H3 # SMILES : Clc1c2ccccc2c(c2c1C(C2(c1ccccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C)Cl # Smarts: Unknown # Reference code: HOLKOI01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.00636347 23.50041027 31.98681076 C 27.68886072 22.13556657 32.63442275 C 26.65491507 24.06674895 31.48067311 C 28.79969662 23.20668256 30.68973551 C 27.18513375 26.46924249 33.37785476 H 27.05241949 22.22282666 33.52115206 H 27.14534991 21.51779505 31.90551776 H 25.92206126 24.25611263 32.26966261 H 26.21502624 23.31221535 30.81387568 H 26.78257526 24.98058481 30.89162829 H 28.12421485 22.72632597 29.96845063 H 29.18231170 24.11889782 30.21771375 H 26.58537974 26.19826964 32.51008609 H 27.89370453 27.24724181 33.07135197 C 26.84742345 24.45415973 34.81582866 H 27.28418335 23.63635569 35.39488031 H 26.33902775 25.11513688 35.53244449 H 26.07298644 24.04276949 34.16136744 H 26.50914944 26.92482529 34.11437514 C 32.42869880 20.55819367 31.59418393 C 31.68641748 20.29632240 32.74326247 H 32.97464782 19.76063839 31.09074032 H 31.64753627 19.28756455 33.15485574 C 30.89642355 25.10529301 33.15413313 C 30.27854598 23.80275571 33.65985173 C 28.81898375 24.45392994 32.98718464 C 29.77548672 25.48806669 32.38257123 C 29.86996233 26.50762187 31.46472738 C 31.08134091 27.26919429 31.38813544 C 31.21820491 28.38508655 30.52522315 C 32.38831305 29.11119274 30.46671351 C 33.48824626 28.74697870 31.26786077 C 33.39708403 27.66181978 32.11245506 C 32.20850022 26.89688053 32.20673138 C 32.10530789 25.74900325 33.05454702 C 31.00442343 22.63978080 32.91168477 C 31.77428981 22.88172607 31.75907262 C 32.47232215 21.86505452 31.11154592 C 31.00025558 21.32162854 33.39437787 H 30.36971955 28.66761961 29.90611816 H 32.45955735 29.96941112 29.79899959 H 34.41244519 29.32239196 31.22192857 H 34.24602493 27.37520219 32.72947833 H 31.82477568 23.88126885 31.33536648 H 33.05295861 22.10417733 30.22060170 H 28.59683014 21.58599557 32.90001021 H 29.63601950 22.52502833 30.84756447 Cl 33.55048899 25.14162570 33.81509966 C 30.29339855 23.47796214 35.14962592 C 31.22889006 24.05643387 36.01688543 C 31.26891612 23.72626083 37.37073454 C 30.36843880 22.80236243 37.90018982 C 29.43243338 22.21190575 37.05227759 C 29.40142169 22.54290908 35.69776142 C 27.91300064 25.28819389 34.07343513 C 28.73489505 25.99831637 35.18132003 H 30.47051724 21.07643765 34.31026345 H 31.92714782 24.79694154 35.63979888 H 32.00630130 24.20506115 38.01527007 H 30.39413169 22.54719267 38.95931985 H 28.71643855 21.48840869 37.44287160 H 28.65957560 22.06825253 35.06087470 H 29.61117220 26.53115875 34.79292298 H 29.06107230 25.32779904 35.97717730 H 28.08306135 26.75182792 35.64429238 NAME = C24H26O5:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C24H26O5/c25-24-18-11-9-17(10-12-18)23-22(16-6-2-1-3-7-16)28-21(29-23)14-13-20-19(27-20)8-4-5-15-26-24/h1-3,6-7,9-12,19-23H,4-5,8,13-15H2/t19-,20-,21+,22-,23-/m1/s1 # SMILES : O=C1OCCCC[C@H]2O[C@@H]2CC[C@@H]2O[C@H](c3ccc1cc3)[C@H](O2)c1ccccc1 # Smarts: Unknown # Reference code: HOMPEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.78596465 46.27302616 45.54041545 C 35.23229057 45.08158372 44.96413162 H 34.12230227 46.93506918 44.98454045 H 34.92081070 44.81110955 43.95509638 C 36.05547249 45.77010569 47.54002048 C 35.20257052 46.61495236 46.82738398 H 36.39311201 46.04589803 48.53768948 H 34.86409477 47.54695997 47.28040039 H 36.43849724 43.31363329 45.21739183 O 36.35181466 43.05957469 49.72208857 O 38.09875380 44.22690311 48.81296072 O 38.80269735 40.92206260 54.05567146 O 38.88343845 37.28014462 51.16831360 O 40.55420355 37.38914718 49.61832914 C 36.59426910 42.48136936 48.42315111 C 37.39103257 43.61053291 47.73212986 C 37.51665039 43.80642811 50.05700470 C 38.56526836 43.05018571 50.87630984 C 38.05745530 42.49478667 52.21111668 C 39.14711993 41.70197119 52.89403867 C 39.22209275 40.23153606 52.85152061 C 40.53462166 39.48837064 52.89615302 C 39.58935901 37.08420194 53.47170937 C 39.67622729 36.47348915 52.07614557 C 39.46259768 37.73802350 50.02748991 C 38.61851475 38.80397018 49.41735964 C 39.19476457 39.64663299 48.46217416 C 38.52993170 40.80120608 48.05129453 C 37.28172945 41.13300053 48.58826721 C 36.66123838 40.22076102 49.45557394 C 37.31966773 39.07471045 49.87450983 C 36.49923501 44.57338859 46.97241625 H 38.13990397 43.20926448 47.03422355 H 37.15606616 44.69212614 50.61026245 H 38.97379318 42.23580917 50.26407600 H 39.39385105 43.75578852 51.04745261 H 37.73573321 43.31522308 52.87378786 H 37.18091709 41.85216548 52.04809881 H 40.10069988 42.23645565 53.00573320 H 38.39545863 39.71749760 52.35118974 H 40.82153140 39.23804851 51.86222165 H 39.78169857 36.27639073 54.19505231 H 38.54778013 37.39568928 53.64567896 H 40.70397008 36.41411334 51.69288560 H 39.23860642 35.46586279 52.05955377 H 40.19499693 39.41774379 48.09647986 H 39.03098878 41.47350704 47.35618429 H 35.67815306 40.45748901 49.86242094 H 36.85011732 38.40465443 50.59138551 C 40.56360068 38.23223331 53.78654204 H 41.31104989 40.17603979 53.26460162 H 41.59017942 37.83290078 53.76364788 H 40.38504942 38.54779170 54.82579908 C 36.08610692 44.24036174 45.67605004 NAME = C6H4F2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H # SMILES : Fc1cccc(c1)F # Smarts: Unknown # Reference code: PUGDAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.28124842 47.76049909 41.41606640 C 35.02949836 47.37655088 41.43264558 H 36.11006841 47.25144934 41.44781905 C 34.17231528 46.34648897 41.04148651 H 34.59103828 45.38675847 40.74145200 C 32.78785047 46.52499809 41.02812943 H 32.10819600 45.73121151 40.72565776 C 33.09484676 48.81606334 41.81349481 C 34.46722466 48.59089907 41.81055512 F 35.28338484 49.60253599 42.19329033 H 32.67681967 49.77422081 42.11305416 NAME = C24H36N2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C24H36N2/c1-15(23-9-17-3-18(10-23)5-19(4-17)11-23)25-26-16(2)24-12-20-6-21(13-24)8-22(7-20)14-24/h17-22H,3-14H2,1-2H3/b25-15+,26-16+/t17-,18+,19-,20-,21+,22-,23-,24- # SMILES : C[C]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)[N][N][C]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C # Smarts: Unknown # Reference code: HORNOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.16098007 40.09526710 37.59052091 C 30.80170204 39.63912347 37.12555846 C 32.84816093 39.34467866 38.71949097 C 33.90156363 37.12685370 39.37745357 C 35.17926430 37.85574584 39.82670339 C 34.13857788 40.05297291 39.18614576 C 33.23168577 37.91540472 38.23846673 H 30.62703539 38.57890395 37.34046105 H 30.01711380 40.21462714 37.64035185 H 30.68259529 39.83263875 36.05535986 H 30.96048035 38.71030737 39.64262508 H 34.15646496 36.11961395 39.01184144 H 34.82414937 40.16487257 38.33445599 H 33.89610372 41.07424006 39.51621048 H 32.33866589 37.37423524 37.88973322 H 33.91246567 37.99875059 37.37682724 C 31.89291161 39.21503979 39.93764134 C 32.56939747 38.42382329 41.07053986 C 32.92932491 37.01488336 40.56553723 C 34.81127648 39.26485794 40.32294389 C 33.84814749 39.15229240 41.51733323 H 31.61432603 40.22200942 40.28764262 H 31.87042655 38.34498476 41.91805154 H 33.38941350 36.42829619 41.37666067 H 32.01720879 36.47642312 40.26077826 H 33.59874047 40.15535743 41.89902410 H 34.32703790 38.60513666 42.34537516 H 29.21765245 45.57310708 32.51921755 H 29.17237226 43.06357085 32.51208208 H 29.00535637 44.93657756 34.15732751 C 33.00391456 43.64456021 33.20850874 C 32.32742870 44.43577671 32.07561022 C 31.96750126 45.84471664 32.58061286 C 30.08554968 43.59474206 32.82320620 C 31.04867867 43.70730760 31.62881685 H 33.28250014 42.63759058 32.85850746 H 33.02639962 44.51461523 31.22809855 H 31.50741266 46.43130381 31.76948942 H 32.87961739 46.38317687 32.88537182 H 31.29808569 42.70424257 31.24712599 H 30.56978827 44.25446334 30.80077492 N 32.10501282 41.75330383 36.05720979 C 32.73584610 42.76433290 35.55562917 C 34.09512413 43.22047652 36.02059161 C 32.04866524 43.51492134 34.42665911 C 30.99526254 45.73274630 33.76869651 C 29.71756187 45.00385417 33.31944670 C 30.75824829 42.80662709 33.96000433 C 31.66514040 44.94419528 34.90768336 H 34.26979079 44.28069604 35.80568903 H 34.87971237 42.64497285 35.50579822 H 34.21423089 43.02696124 37.09079022 H 33.93634582 44.14929263 33.50352500 H 30.74036121 46.73998606 34.13430865 H 30.07267680 42.69472743 34.81169409 H 31.00072245 41.78535994 33.62993961 H 32.55816028 45.48536475 35.25641686 H 30.98436050 44.86084941 35.76932284 H 35.89146980 37.92302245 38.98882258 H 35.67917372 37.28649292 40.62693254 H 35.72445390 39.79602916 40.63406801 NAME = C18H28O8:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C18H28O8/c1-6-23-14(20)18(15(21)24-7-2,16(22)25-8-3)11-12-17(4,5)10-9-13(19)26-12/h12H,6-11H2,1-5H3/t12-/m0/s1 # SMILES : CCOC(=O)C(C(=O)OCC)(C(=O)OCC)C[C@@H]1OC(=O)CCC1(C)C # Smarts: Unknown # Reference code: HOSNAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.66631088 29.99931443 22.05956068 O 11.08050854 30.50677454 20.51163156 C 10.54865406 29.15226173 20.59207253 H 10.48167542 28.87293259 21.65044721 H 11.26034011 28.47825322 20.09360487 C 9.19150506 29.16094993 19.92741664 H 8.50391424 29.81760557 20.47384128 H 8.77142391 28.14653756 19.94092952 H 9.25586756 29.49356424 18.88291837 O 9.86386609 31.39631338 22.99826160 C 10.69693112 32.55855654 23.33306373 H 11.54308640 32.17309467 23.91995846 C 9.95405253 33.58805289 24.21228860 C 8.77902356 34.25155523 23.47146690 H 9.13494200 34.90950913 22.66792880 H 8.19537209 34.87061500 24.16716950 H 8.09539895 33.52149704 23.01846473 C 10.94363008 34.66288854 24.69036002 H 11.82580597 34.21379241 25.16492359 H 10.45349908 35.31871166 25.42368464 H 11.29911795 35.29588438 23.86751146 C 11.19104059 33.08503858 21.98486836 H 11.51415143 34.12632840 22.08594106 H 10.35243179 33.07322950 21.27798035 C 12.37070160 32.31066829 21.34248343 C 12.58388513 32.86063523 19.91466680 O 12.32915415 34.00477969 19.59879160 O 13.10734781 31.93033221 19.09769182 C 13.35351123 32.33651489 17.72296236 H 13.64860544 33.39321405 17.71597256 C 12.13054172 32.08957583 16.85871161 H 11.81470004 31.04033354 16.91803428 H 12.36580754 32.31996312 15.81059758 H 11.29404432 32.72757086 17.16872304 C 8.95842431 30.84580280 23.84437026 C 12.09026363 30.79259051 21.34488922 C 9.46652496 32.79909511 25.44509583 H 10.35131774 32.42477468 25.98381155 H 8.94539272 33.47609888 26.13847610 C 8.55562223 31.62926492 25.07774177 H 7.53080576 31.97667294 24.87165570 H 8.45960526 30.90838850 25.89957844 C 13.66958042 32.55647308 22.15089445 O 13.70429545 33.08605010 23.24159783 O 14.74478952 32.12024946 21.47879517 C 16.01461381 32.21727080 22.18132642 H 15.93308329 31.64027378 23.11275155 H 16.18644576 33.26912117 22.44879953 C 17.08254086 31.67250204 21.25951419 H 16.88108549 30.62585979 20.99950558 H 18.05986972 31.72147064 21.75757063 H 17.14183678 32.25687086 20.33234446 H 14.20273770 31.71621467 17.41265029 NAME = C29H26Cl2N4O6S:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C29H26Cl2N4O6S/c1-5-41-24(37)21-14(2)32-27-35(22(21)16-11-10-15(30)12-19(16)31)26(39)29(42-27)18(23(36)40-4)13-34(3)28(29)17-8-6-7-9-20(17)33-25(28)38/h6-12,18,22H,5,13H2,1-4H3,(H,33,38)/t18-,22-,28-,29-/m0/s1 # SMILES : CCOC(=O)C1=C(C)N=C2N([C@H]1c1ccc(cc1Cl)Cl)C(=O)[C@@]1(S2)[C@@H](CN([C@]21C(=O)Nc1c2cccc1)C)C(=O)OC # Smarts: Unknown # Reference code: HOTSAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 133, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 3.53027686 15.17189578 28.18592800 H 4.00306064 17.86131449 27.38260229 H 5.38936812 16.04908998 27.15473274 C 4.07347871 15.24111856 29.27452872 H 3.92738997 13.31417788 32.94216496 C 3.29539794 18.14178424 29.88893049 H 2.47122386 17.61752659 29.36684650 H 3.17893376 19.21985272 29.71691841 H 3.20377333 17.96054376 30.96733743 H 3.27953196 13.56952163 30.25880302 Cl 10.99222142 12.83735187 23.74368036 H 9.35362874 11.24663111 25.45772403 C 10.47069875 13.09380165 25.38436513 C 7.74151467 18.62573793 24.91758204 H 8.67934510 18.91271540 25.40817036 H 7.32162876 19.46874592 24.36288216 H 7.92985973 17.77613739 24.25034302 S 7.63533401 17.45940632 29.77151935 Cl 8.23478118 11.11470259 28.01156988 N 8.30929303 14.95309641 29.52738907 N 9.89061366 16.34790113 30.62815108 N 4.61470961 17.73147706 29.44029734 O 6.51614816 13.96791989 28.47377676 O 12.36015130 12.82202851 31.13561206 O 10.61696261 11.67767273 30.21899827 O 8.10203131 16.61034756 26.61667308 O 6.74332829 18.28125163 25.90355544 C 8.77245838 16.15802550 30.01404728 C 9.19122189 13.76475719 29.46649490 H 8.59668025 12.91150041 29.81396801 C 10.38817906 13.98858127 30.38166672 C 10.68931944 15.22977421 30.87805111 C 7.05218463 14.95063628 28.94859207 C 6.40450540 16.33607743 29.00293003 C 5.04708881 16.38511290 29.79396441 C 4.90206685 17.96771369 28.01107662 H 5.29424081 18.98596954 27.87655242 C 5.93091634 16.88121687 27.63703782 C 4.47486083 14.84255986 31.50887486 C 5.13105499 16.06225808 31.26801183 C 5.71400502 16.74618435 32.32725083 H 6.18863237 17.71043418 32.16165743 C 5.67483563 16.18227511 33.60970373 H 6.13281162 16.71013632 34.44480003 C 5.05217269 14.95155041 33.82210223 H 5.03490363 14.52019191 34.82268906 C 4.43270091 14.26435959 32.77200581 C 9.61811070 13.49308375 28.02668590 C 9.23742504 12.35011604 27.30844290 C 9.65964906 12.14132199 25.99389261 C 10.86880683 14.24280867 26.06574286 H 11.49846548 14.98301778 25.57761691 C 10.44006336 14.42028953 27.37496170 H 10.74944526 15.31803549 27.90961578 C 11.24495725 12.81929892 30.63748985 C 11.39521489 10.45797040 30.24540427 H 10.64961130 9.66523875 30.38210472 H 12.06723889 10.48373070 31.11260540 C 12.16503270 10.27924280 28.94767363 H 11.48707650 10.29144643 28.08502583 H 12.69297576 9.31564126 28.95803623 H 12.91066014 11.07400386 28.82149604 C 11.87322815 15.54547058 31.74304619 H 12.05126545 14.77595804 32.50059228 H 11.71295427 16.52267597 32.20998635 H 12.79070341 15.59084614 31.13795134 C 7.06107015 17.23112591 26.69499676 NAME = C12H14N2O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H14N2O/c1-12(2)7-9-5-3-4-6-10(9)11(14-12)8-13-15/h3-6,8,15H,7H2,1-2H3/b13-8+ # SMILES : O/N=C/C1=NC(C)(C)Cc2c1cccc2 # Smarts: Unknown # Reference code: HOWJAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.86370076 51.42688231 37.63167045 C 31.16751965 51.94484005 37.64360863 C 32.23491446 51.18080369 37.17462418 C 32.01188431 49.89248659 36.68807490 C 30.71561893 49.37483936 36.66193490 C 29.63879742 50.12953856 37.12517458 C 28.22545010 49.62508327 37.10654314 C 27.23536425 50.75972136 36.78038600 C 27.38180175 51.23976927 35.32156461 C 25.79635479 50.28765608 37.02634584 H 30.53525543 48.37276805 36.26921233 H 28.11696249 48.79920164 36.38894517 H 26.72477147 52.10029843 35.14391270 H 27.09864826 50.43616400 34.62770832 H 28.41299467 51.54217681 35.09819414 H 25.08904348 51.09829154 36.81057897 H 25.55177409 49.42673561 36.38863457 N 29.76556560 53.70457582 39.60153698 O 29.50163150 54.81407496 40.41829286 C 28.66509906 52.19491471 38.05154386 C 28.71271678 53.35620740 38.95257565 H 31.34157537 52.94747019 38.02482879 H 27.96692373 49.21598557 38.09958475 H 25.66186757 49.99282019 38.07540025 H 27.76151716 53.88736377 39.07585294 H 30.35788728 54.95876862 40.85347323 H 33.24299466 51.59472870 37.18809457 H 32.84475308 49.29301496 36.32009619 NAME = C37H32P2:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C37H32P2/c1-7-19-32(20-8-1)38(33-21-9-2-10-22-33,34-23-11-3-12-24-34)31-39(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30,38-39H # SMILES : c1ccc(cc1)P(c1ccccc1)(c1ccccc1)[C]P(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HPCBDP10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.30520790 25.10976718 39.25035309 C 42.47869736 23.79573004 39.68965367 C 43.33920940 23.52699029 40.75668992 C 44.02170319 24.56873472 41.38432344 H 41.94966437 22.98103725 39.19464898 H 43.48385340 22.50115397 41.09680281 H 44.71895424 24.38552999 42.20419085 P 44.75986034 27.20023697 41.85542309 C 43.47534105 28.00218216 42.91055097 C 42.26250660 28.50749564 42.42124414 C 41.35222052 29.11133327 43.28803736 C 41.64200075 29.21100562 44.65156739 C 42.84428418 28.70255883 45.14510214 C 43.75597554 28.10034714 44.27655632 C 43.84145127 25.88911243 40.95662062 C 42.98207999 26.15387897 39.88192226 C 44.94495080 29.82068164 40.77246352 H 42.02312930 28.43837756 41.36034519 H 40.41278763 29.50489847 42.89893641 H 40.92757072 29.68173394 45.32736586 H 43.07216346 28.77186493 46.20923324 H 44.69954882 27.68317233 44.63514604 H 42.85740763 27.17379101 39.51693611 H 44.44791652 30.16862124 41.67698459 H 45.24085405 31.81150809 40.00674304 C 50.18696613 26.49521523 42.02467121 C 51.07650443 25.81374945 41.19467763 C 50.59685855 24.90079448 40.25149612 C 49.22475070 24.67011889 40.14336624 C 48.33482618 25.35416922 40.97301411 C 47.78274661 25.59292495 46.72729652 H 52.14804637 25.99427317 41.28431341 H 51.29474045 24.36809144 39.60505549 H 48.84592047 23.95373247 39.41372013 H 47.25701438 25.18583407 40.91950805 H 47.23567274 24.84507353 47.30207181 H 46.54534460 25.38385665 44.94937688 C 46.25626153 28.94952994 38.46708593 H 46.38765956 31.04022540 37.93627254 H 46.76959834 28.60486459 37.56908493 P 47.53839478 27.12961129 42.94630651 C 46.01012961 26.56077138 42.71585094 C 48.80693549 26.27333605 41.91461969 C 47.84569552 28.91758642 42.66668758 C 47.28509487 29.83468832 43.57001491 C 47.37228412 31.20409737 43.33226681 C 48.00842191 31.67570764 42.18058514 C 48.54956989 30.76988717 41.26901119 C 48.47159464 29.39740346 41.50988946 C 48.09559012 26.83513222 44.67041962 C 49.17203378 27.51548918 45.25515396 C 49.55075218 27.23375371 46.56834247 C 48.86030812 26.26884797 47.30457118 C 47.39866192 25.87851507 45.41739643 C 45.14686947 28.45034561 40.56829356 C 45.39244591 30.74679530 39.82916793 C 46.04115861 30.31511275 38.67279409 C 45.81872959 28.02420373 39.41143260 H 50.57585168 27.20501776 42.75442092 H 46.77391156 29.47039808 44.46177451 H 46.93999066 31.90590863 44.04591413 H 48.07277898 32.74732291 41.99132754 H 49.02761966 31.12972891 40.35789695 H 48.88892720 28.69783368 40.78690917 H 49.70304466 28.28659007 44.69620342 H 50.38286278 27.77440866 47.02001306 H 49.15712132 26.05043323 48.33064443 H 46.00258046 26.96081846 39.25450516 NAME = C21H30O3:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 # SMILES : OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C # Smarts: Unknown # Reference code: HPENDO10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.37968948 28.86048606 13.60286592 C 14.26235463 26.22327743 12.87156075 C 13.63136854 25.27352572 13.87552470 H 15.64984425 27.19034454 10.88200689 H 14.36937528 28.73558984 14.01514569 H 15.26395996 29.08046799 12.53511951 H 13.94660532 25.56264151 14.89604498 H 12.04851707 25.85165549 13.00312069 O 13.52639557 26.79013153 12.07196884 O 12.23336003 25.26030140 13.76602509 C 19.29934825 29.62635429 16.41254999 C 17.06821690 28.32967689 16.13461113 C 16.27340558 27.27059882 15.35295642 C 16.22604220 27.59919124 13.85690195 C 17.68781269 27.73478317 13.35773767 C 17.57080093 27.72763356 11.82857625 C 16.40079713 26.74795998 11.54723835 C 15.75769846 26.42431521 12.92204749 C 18.59471485 31.00642963 16.43956842 C 21.82134138 29.80741446 16.48422665 C 20.67209341 29.80310740 15.77016637 C 20.70990170 30.00708271 14.28228718 C 19.90662888 28.94593451 13.52411626 C 18.47520825 28.84547341 14.05471253 C 18.48612722 28.56992820 15.57891587 H 16.50292278 29.27306438 16.13755614 H 16.74707602 26.28323913 15.48735303 H 15.26111669 27.19620852 15.77961968 H 18.18270044 26.78460045 13.64131511 H 17.34353100 28.73422733 11.44746404 H 18.49978888 27.40710528 11.34129789 H 16.74857653 25.82489765 11.06697111 H 16.20131291 25.50640196 13.34236664 H 15.81676840 29.74670141 14.07725251 H 18.37849042 31.38236347 15.43189937 H 22.78290671 29.90886874 15.97573592 H 20.28328266 31.00001510 14.05238207 H 21.75299203 30.03416323 13.93971504 H 20.40238233 27.96582483 13.62962001 H 19.90425353 29.18429439 12.45104213 H 17.97340464 29.80957287 13.85843072 H 19.04321372 27.62044299 15.70130223 C 19.46111498 29.08983811 17.85567684 C 20.55137758 29.78767903 18.66685639 C 21.88767986 29.76739292 17.94935623 H 19.70377458 28.01589896 17.79745893 H 17.12721671 28.01253332 17.18420159 H 18.50297815 29.16508128 18.38798876 H 17.64580126 30.95184415 16.98781039 H 19.22555283 31.75396437 16.93713519 H 20.29528621 30.84596051 18.84631467 H 20.67923399 29.32952135 19.65591087 O 22.95783868 29.76890022 18.55220534 NAME = C11H10Br2N2O4:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H10Br2N2O4/c12-10(14(16)17)6-2-1-3-5-4(2)8(10)9(5)11(13,7(3)6)15(18)19/h2-9H,1H2/t2-,3+,4-,5+,6+,7-,8-,9+,10-,11+ # SMILES : O=N(=O)[C@]1(Br)[C@H]2[C@H]3[C@H]4[C@@H]1[C@H]1[C@@]([C@@H]2[C@@H](C3)[C@@H]41)(Br)N(=O)=O # Smarts: Unknown # Reference code: VIKYET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 123, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.56874640 26.64652776 23.78080284 H 17.70011635 26.90842858 25.50329278 H 18.90928738 24.27926769 24.78133061 H 18.12198455 25.25651306 27.48709562 C 21.07023987 26.87696630 25.42052904 C 19.76008343 26.30306245 24.79975078 C 19.85000102 24.79821260 25.01349029 H 21.93454083 26.90160777 24.75233599 H 20.66148774 24.32340166 24.44546220 C 19.62904418 26.93848887 27.89004121 C 21.05583252 26.44932211 28.02649715 C 21.33067791 25.85691283 26.64525805 C 18.97361245 25.78671792 27.05199170 C 20.12353738 24.87947732 26.50910936 Br 21.10766295 25.02440459 29.43557891 O 23.26675000 27.23396924 28.28005961 H 19.16137268 27.24484120 28.82735153 H 22.31855759 25.39796603 26.55811556 H 20.26113740 23.93388988 27.03804439 C 20.59267309 28.26397469 25.84745036 Br 20.00888762 29.33547171 24.25699245 N 21.63658074 29.23830445 26.42735341 O 22.78988328 29.10361158 26.03531454 C 19.37279882 27.94179569 26.68523146 O 21.21651264 30.09722336 27.19293236 N 22.10258543 27.41375763 28.61749404 O 21.68886710 28.24745761 29.41410928 H 18.76278025 28.80652228 26.95218515 NAME = C11H9N3O2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H9N3O2/c15-11(9-3-1-5-12-7-9)14-13-8-10-4-2-6-16-10/h1-8H,(H,14,15)/b13-8+ # SMILES : O=C(c1cccnc1)N/N=C/c1ccco1 # Smarts: Unknown # Reference code: HUDHUK03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.08696523 24.81098719 24.96864006 C 20.89819851 24.11064876 24.92331826 H 20.70481789 23.22162318 24.33315921 C 19.99681042 24.78369625 25.79402161 H 18.96838645 24.52091287 26.01256728 C 20.69111521 25.84342296 26.30981309 H 20.43745166 26.63315770 27.00625697 H 30.68860684 23.80811885 20.97125417 N 28.97676247 23.35762849 22.03737598 N 25.46705323 25.00462623 23.75520390 N 24.36165953 25.34558276 24.45058155 C 29.86478586 24.23404782 21.54883945 C 29.78046631 25.61388251 21.75427692 C 28.71050993 26.11380414 22.48613401 C 27.75076086 25.22183815 22.97979908 C 27.94927133 23.85418806 22.73700377 H 27.26875008 23.10582122 23.15480502 C 26.61545569 25.78725949 23.78296628 C 23.32928470 24.58280427 24.29360924 H 23.34242198 23.70342207 23.62655810 H 25.43930283 24.19581086 23.12823316 O 26.70138498 26.84335855 24.38866863 H 30.54252009 26.27751005 21.34693822 H 28.59520605 27.17735566 22.69302509 NAME = C26H28O2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C26H28O2/c1-3-15-27-23-13-11-19-18-8-6-10-22-24(28-16-4-2)14-12-20(26(18)22)17-7-5-9-21(23)25(17)19/h3-4,11-14,17-18H,1-2,5-10,15-16H2/t17-,18+ # SMILES : C=CCOc1ccc2c3c1CCC[C@@H]3c1c3[C@H]2CCCc3c(cc1)OCC=C # Smarts: Unknown # Reference code: HUFMAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.01702895 36.71316718 19.99242747 O 22.55200024 35.09494729 22.51339363 C 24.68497192 32.53864447 27.68121486 C 22.94728361 34.64060575 26.66423937 C 22.07800600 35.60476323 26.14468931 H 21.49576604 36.22822239 26.82537470 C 21.91925893 35.79435037 24.77376341 H 21.23281140 36.55951669 24.41851722 C 22.63721290 34.99166777 23.87984710 C 23.50225527 34.00211219 24.37117356 C 23.65915249 33.84223844 25.75885488 C 24.56385506 32.71431980 26.18604674 C 24.07631288 31.42692671 25.46755391 H 24.71757340 30.58149379 25.74917230 H 23.07295164 31.19852197 25.85434989 C 24.04461557 31.59123642 23.92973266 H 24.81906599 30.96602265 23.46318790 H 23.08123948 31.23268946 23.54226210 C 24.24802910 33.05463286 23.47504318 H 25.32461152 33.29629339 23.50662760 H 23.93720574 33.17955424 22.43236913 C 21.65660187 36.05107225 21.96940980 H 21.92444139 37.06927414 22.31305641 C 21.69295847 36.00176941 20.47549763 C 22.45326649 35.19404276 19.73585999 H 23.13509815 34.47896699 20.19332538 H 22.41373609 35.22871721 18.64811525 C 23.97280674 33.33672371 28.58664248 C 24.13063999 33.17749204 29.97430537 C 23.38299310 34.12331198 30.87059931 H 23.69365287 33.99857342 31.91332326 H 22.30691823 33.87949409 30.83844640 C 23.58346952 35.58723610 30.41648526 H 24.54555166 35.94805495 30.80504046 H 22.80699598 36.21052356 30.88223104 C 23.55310733 35.75156046 28.87872318 H 24.55666264 35.98068534 28.49286712 H 22.91157315 36.59660951 28.59663760 C 23.06719584 34.46397858 28.15942343 H 22.05239951 34.24778795 28.54649434 H 26.13815087 30.95257377 27.51983253 H 25.57851698 32.92936263 25.79802841 O 25.08540968 32.08859072 31.83199364 C 25.19471393 32.00020978 34.60950935 H 24.50805884 32.71069150 34.15211535 H 25.23898109 31.96987007 35.69721119 C 25.95547700 31.19275951 33.86999416 H 26.63628586 30.48616655 34.35325644 C 25.98637974 31.13783514 32.37613570 H 27.01584345 31.33385697 32.01794211 H 25.72110451 30.11732496 32.03732591 C 24.99815467 32.19006299 30.46554123 C 25.71643618 31.38773791 29.57156688 H 26.40441021 30.62391638 29.92677751 C 25.55586768 31.57587339 28.20064442 NAME = C10H19NO2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H19NO2/c1-6(2)11-9(13)8-7(5-12)10(8,3)4/h6-8,12H,5H2,1-4H3,(H,11,13)/t7-,8-/m0/s1 # SMILES : OC[C@H]1[C@H](C1(C)C)C(=O)NC(C)C # Smarts: Unknown # Reference code: HUFRAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.73909442 47.68451797 42.38583870 H 36.73531597 47.76818641 42.55270927 C 35.09491356 48.42157575 38.24868817 H 34.14437030 48.39491982 38.78966956 H 35.40488145 47.38167045 38.07024946 H 34.92902016 48.89991213 37.27330053 C 37.54066748 49.09127520 38.34814754 C 35.17987811 48.40310259 41.36004434 C 34.94533034 46.89350114 43.32389957 H 34.04968685 46.59489384 42.76031752 C 35.72912551 45.64840318 43.73804391 H 36.00388070 45.04447844 42.86362215 H 35.13019000 45.02335304 44.41280461 H 36.65209139 45.91797963 44.27520632 C 34.49813544 47.73430102 44.52627458 H 33.93243232 48.61136138 44.18889835 H 35.36479990 48.08079316 45.10852814 H 33.85318902 47.14652973 45.19398374 O 34.25502597 51.83586637 38.56628767 H 34.92495522 52.53610572 38.53017670 C 36.17628115 49.16435130 39.00723828 C 35.84665921 50.42486526 39.76165781 H 36.65796451 51.16087881 39.79093099 C 36.18487294 49.15639831 40.54491933 H 37.18744550 49.15256012 40.97847666 H 37.49692164 49.50908990 37.33137584 C 34.47874148 51.06710510 39.75891944 H 33.68330547 50.31761913 39.79195257 H 34.36420826 51.69862540 40.65838582 H 37.88667199 48.05013801 38.26657672 H 38.29767729 49.65644970 38.90967855 NAME = C9H10F3NOSi:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H10F3NOSi/c1-13-7-15(10,11,12)14-9(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3 # SMILES : CN1C[Si](O[C]1c1ccccc1)(F)(F)F # Smarts: Unknown # Reference code: VILJUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 20.05803611 14.51471980 15.07522365 F 19.43805492 16.66926773 14.10104684 F 18.95978333 15.97784071 16.69950849 O 20.12504577 18.05554988 16.02683166 N 22.28039490 17.50656352 16.34043507 C 20.61689756 20.38820600 17.70431640 C 21.50755022 19.82431582 16.78035514 C 21.28779247 18.41499392 16.36679145 C 21.88354478 16.18626441 15.86649406 H 22.44953278 15.91929854 14.96005673 H 22.12493600 15.42837881 16.62741528 H 19.81566851 19.77429759 18.11351385 C 21.76999800 22.50565826 17.52575728 C 22.51571163 20.61690250 16.21408282 C 22.63991984 21.95560699 16.58278224 C 20.75933823 21.72033992 18.08497945 H 21.87306861 23.55062891 17.81714231 H 20.07250557 22.15043052 18.81320380 C 23.62883547 17.69561470 16.85075804 H 23.18406588 20.19766191 15.46213270 H 23.86834250 16.87629191 17.54250480 H 23.70737556 18.64465603 17.38763615 H 24.36376127 17.68103629 16.03254287 H 23.41452647 22.57171409 16.12723060 NAME = C21H25N3O5:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H25N3O5/c1-21(2,3)22-18-16(20(27)29-5)15(19(26)28-4)17(13-9-7-6-8-10-13)23-12-11-14(25)24(18)23/h6-10,17H,11-12H2,1-5H3/b22-18-/t17-/m1/s1 # SMILES : COC(=O)C1=C(C(=O)OC)/C(=N/C(C)(C)C)/N2N([C@@H]1c1ccccc1)CCC2=O # Smarts: Unknown # Reference code: HUHBOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.97658287 29.78530407 18.92087426 C 30.45605411 30.38261633 20.09572682 H 30.15162682 31.39500121 20.35968271 C 30.43059515 28.50323473 18.58218768 H 30.09896455 28.04902043 17.64692945 C 24.63705344 32.31606659 20.62820052 H 25.03136012 31.47199475 21.20180363 H 23.65326179 32.56578193 21.04819166 H 24.48399239 32.00594627 19.58571863 C 25.93029720 33.86648230 22.17137544 H 26.54085657 34.77734332 22.21784735 C 25.54354680 33.55938502 20.71026490 C 24.77841399 34.76754765 20.12302632 H 24.50568089 34.58227555 19.07557433 H 25.40662830 35.66578308 20.15500742 C 27.43827795 32.54502511 19.44651195 C 28.53514946 32.87950920 18.51084276 C 29.23275265 31.92469713 17.85235844 C 28.92730222 30.46087501 18.04428263 H 28.95836225 29.98679055 17.05320418 C 27.30820444 30.43102908 20.84781175 C 27.29321187 28.95641970 20.45569626 H 28.24270804 28.50079467 20.76671227 H 26.48386380 28.45041879 20.99467952 C 27.08581788 28.99188765 18.93910466 H 26.02200897 28.88259239 18.68626245 H 27.64925790 28.22794118 18.39420479 C 28.69878857 34.36272483 18.29233244 C 30.32248129 32.18725098 16.87272044 C 31.84010948 33.77045618 16.00335305 H 31.41351611 33.72661365 14.99375017 H 32.14757737 34.79091113 16.24677130 H 32.69223141 33.08271133 16.06498396 C 29.62275777 36.33571425 19.16964169 H 28.64558715 36.82744753 19.25365831 H 30.26700432 36.61085794 20.00886760 H 30.08631477 36.61763993 18.21581567 N 27.27398897 31.14860018 19.64912430 N 27.50842360 30.33868437 18.48615303 N 26.77954056 33.52246820 19.93339477 O 27.30889507 30.90427135 21.96983422 O 28.17896177 34.97146441 17.38318555 O 29.47095514 34.90534893 19.25497201 O 30.70384555 31.36304321 16.05979903 O 30.84338333 33.42901600 16.98559879 H 25.02085917 34.02559687 22.76683921 H 26.49902884 33.03430857 22.59974805 H 32.42399383 27.85914436 21.26618942 H 31.64909538 26.81564878 19.14075921 C 31.32370863 29.68838551 20.93863439 H 31.67496454 30.16001967 21.85609059 C 31.74395817 28.39924179 20.60772149 C 31.30488906 27.81180415 19.41890674 NAME = C26H36O2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C26H36O2/c1-23(2,3)15-17-25-13-9-7-11-19(27)21(25)22-20(28)12-8-10-14-26(22,25)18-16-24(4,5)6/h21-22H,7-14H2,1-6H3/t21-,22-,25-,26-/m1/s1 # SMILES : O=C1CCCC[C@]2([C@H]1[C@H]1C(=O)CCCC[C@]21C#CC(C)(C)C)C#CC(C)(C)C # Smarts: Unknown # Reference code: HULCAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.85511988 43.16610112 34.68046470 H 41.66199642 41.60713503 34.89814338 C 36.97082504 43.56459481 34.80913984 H 35.09936402 44.65711465 35.09355900 C 36.32514562 42.35219580 34.10388973 H 37.05495755 41.83359682 33.46877331 H 35.48885350 42.68245974 33.47161876 H 35.93997423 41.63215849 34.83742892 C 37.52117800 44.55657718 33.75902680 H 37.98480110 45.42224022 34.24892700 H 36.70717902 44.91681476 33.11408982 H 38.27681516 44.07482901 33.12467637 O 38.90866505 45.72468363 38.19452268 C 40.33544141 43.80372087 38.24758654 H 40.85233751 43.47732730 39.16260747 C 39.10609788 44.59034734 38.59730353 C 38.06167963 43.85453029 39.43770509 H 37.15428543 43.81833644 38.81223393 H 37.81422631 44.53096292 40.27027005 C 38.38777092 42.45007518 39.97731514 H 39.30361419 42.48411754 40.59018659 H 37.58207416 42.18802329 40.67950915 C 38.49056552 41.30657711 38.94705131 H 38.38746655 40.35141548 39.48348458 H 37.63054563 41.36527678 38.26072831 C 39.78900989 41.24058923 38.12702088 H 40.64762982 41.05941848 38.79061768 H 39.73860695 40.39229765 37.42774045 C 40.05328646 42.52872640 37.34822630 C 41.49846211 42.80113067 36.69178875 C 41.34162027 44.28969111 37.21490044 H 40.83722067 44.88165720 36.43637045 C 38.99350902 42.80856569 36.39388203 C 38.07747556 43.11634360 35.65891950 C 35.92961712 44.27583560 35.70501584 H 35.51790929 43.58087997 36.44887611 H 36.38768375 45.11751881 36.24014822 C 43.25227609 44.77114101 35.03857642 H 42.36522376 45.35529283 34.74285749 H 44.06335100 45.13182739 34.38822990 C 43.02878870 43.28015539 34.71199917 H 43.86417065 42.69403354 35.12760201 H 43.08347274 43.15635864 33.62002706 O 42.89861991 45.25486430 38.75522648 C 42.63633685 44.94007961 37.60628443 C 43.65699252 45.12120023 36.48209789 H 44.53471856 44.52593354 36.78402512 H 43.98405581 46.17086987 36.53860830 C 42.53884615 42.11165200 37.43635088 C 43.44396129 41.62606199 38.08361315 C 44.54224748 41.11405400 38.90778432 C 45.07330535 39.79164046 38.31332453 H 44.28369969 39.02964566 38.28453293 H 45.90291289 39.40767010 38.92370081 H 45.43887329 39.94180928 37.28926210 C 45.66622956 42.17640890 38.93197329 H 46.06069411 42.34771083 37.92159733 H 46.49399282 41.83936139 39.57212041 H 45.28944238 43.13206926 39.31843845 C 44.01692529 40.87658321 40.34217633 H 43.63396811 41.80983408 40.77427796 H 44.82579628 40.50193600 40.98536874 H 43.20452075 40.13801660 40.34356915 NAME = C9H12O4:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)/t4-,5+,6-,7+ # SMILES : OC(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1C(=O)O)C2 # Smarts: Unknown # Reference code: HUMGOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.84813344 36.16112467 32.97318947 C 37.84582765 35.80284176 33.69828985 H 37.67601661 34.73133422 33.85013783 C 38.88071793 36.41938464 34.66921597 H 38.44074073 36.63636408 35.64738777 H 39.71132161 35.71960305 34.82863901 C 38.40737296 36.22025745 32.32419945 H 37.74116327 35.97939759 31.48350764 H 39.40345996 35.80570519 32.11869405 C 35.74301666 36.64011833 34.98955654 O 36.02526254 36.06977801 36.01994785 C 38.46158123 37.72216041 32.66858942 H 38.81288413 38.39259414 31.87383398 C 36.97190977 37.99924842 33.08164262 H 36.37659825 38.19445634 32.17648234 C 39.35522015 37.70382238 33.92434743 H 39.26052552 38.60640497 34.53871670 C 36.85927354 39.20617353 33.99830114 O 36.83358758 39.17324538 35.20489289 O 36.85023992 40.41713096 33.35814526 H 36.86112918 40.27664313 32.39569665 O 34.56112741 37.30221298 34.81111439 H 34.11624154 37.29138222 35.68017545 H 40.40774611 37.62764836 33.61934448 NAME = C22H36N2O2S2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C22H36N2O2S2/c1-9-23(10-2)21(25)17-13-14-18(22(26)24(11-3)12-4)20(28-16(7)8)19(17)27-15(5)6/h13-16H,9-12H2,1-8H3 # SMILES : CCN(C(=O)c1ccc(c(c1SC(C)C)SC(C)C)C(=O)N(CC)CC)CC # Smarts: Unknown # Reference code: HUQNIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.27025095 34.10955211 25.81914591 C 38.47144544 33.74686893 28.99600708 C 39.20951889 32.55249441 28.81711628 C 39.20004991 31.91099041 27.56453496 C 38.51232309 32.47908566 26.48873425 C 37.81467274 33.66976100 26.65526237 C 37.78365632 34.30346319 27.90106322 C 37.39867894 33.45481456 31.60766931 H 38.03990827 32.58071152 31.79469469 C 36.10035503 33.02877038 30.93395212 H 35.52705267 32.38211973 31.61590841 H 36.28684854 32.46147393 30.01319941 H 35.48464595 33.89613585 30.66416093 C 37.17074421 34.20416679 32.91945550 H 36.55922707 35.10319079 32.76023818 H 38.11900931 34.50755601 33.38275870 H 36.63995838 33.55413701 33.62918592 C 41.87172631 32.27097415 29.72204944 H 42.06384563 31.82935601 28.73487418 C 42.07139961 33.78046924 29.66923714 H 41.83113325 34.25070889 30.63179782 H 41.44125695 34.24239805 28.89861355 H 43.11953445 34.00515739 29.41865310 C 42.74566152 31.58848253 30.77195271 H 43.80488471 31.78328859 30.55289558 H 42.59528830 30.50086035 30.77705649 H 42.53440453 31.97118798 31.78083076 C 40.00426321 30.65508540 27.32474269 C 38.06084008 29.33929461 28.16105972 H 37.82604168 30.26525738 28.69786075 H 38.09566022 28.54435110 28.92125419 C 36.97729767 29.04331389 27.12461293 H 36.88641438 29.87329102 26.41207433 H 36.00466757 28.90864109 27.61697351 H 37.19729298 28.12860990 26.55768587 C 40.18176013 28.23850822 27.39372823 H 40.84930443 28.40489874 26.53981524 H 39.48508397 27.43147870 27.12556283 C 40.99766533 27.86556204 28.63270100 H 41.71989483 28.65769102 28.86501895 H 41.55103597 26.93294464 28.45804808 H 40.35580875 27.71957262 29.51201158 N 39.39807036 29.46145529 27.58193439 O 41.14967963 30.74323217 26.86589248 S 38.39604165 34.60366431 30.55261196 S 40.12459573 31.81645429 30.15821347 C 35.98421840 38.36125684 26.70038848 H 36.70434681 38.55873791 25.89413661 H 35.40129359 39.27852904 26.86016194 H 35.29743486 37.57311529 26.36810581 C 38.90327924 36.91807863 27.42543059 H 38.92156196 37.65790917 26.60921270 H 39.25302124 35.97387282 26.99288592 C 39.84427450 37.35233069 28.55002217 H 39.51912666 38.29259567 29.01497406 H 40.85577639 37.50903991 28.15098344 H 39.89892761 36.58978068 29.33644573 C 36.68501736 37.94517170 27.99427749 H 37.33296358 38.75279526 28.36313134 H 35.94232415 37.72840293 28.77142494 C 36.92081955 35.53280496 28.06573802 N 37.50934193 36.74498120 27.83708913 O 35.72688933 35.40796622 28.35086078 NAME = C11H13N3O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H13N3O2/c1-4-11(2)7(5-12)9(15)14(3)10(16)8(11)6-13/h7-8H,4H2,1-3H3/t7-,8+,11+ # SMILES : N#C[C@@H]1C(=O)N(C)C(=O)[C@@H]([C@@]1(C)CC)C#N # Smarts: Unknown # Reference code: VINWEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.61948680 20.34035494 31.17752424 C 26.88186839 20.88996102 33.61118945 C 24.04707523 20.47236485 32.76427459 N 23.51778151 19.50474612 33.12637000 H 26.15701471 19.38104948 31.44095082 H 26.24544382 20.63171040 30.18674890 H 26.42934507 19.90695512 33.80786657 H 27.13258277 21.31637306 35.71349768 C 24.38602210 23.77564196 29.16967459 H 23.30543763 23.83265508 29.31581875 H 24.59763610 23.18182223 28.27139567 H 24.82911910 24.76706469 29.04933363 N 24.97480583 23.14278815 30.35719081 C 26.33386286 23.38359808 30.59385972 C 26.92112318 22.77255390 31.87680383 C 24.78742383 21.66201256 32.35754336 C 24.16760682 22.25563705 31.08132513 O 26.99385803 24.07278649 29.84301212 C 26.68609171 21.79072334 34.83084504 O 23.02973731 22.00567514 30.73943117 H 26.67445963 23.48903811 32.68220923 H 24.62447372 22.42297396 33.14320254 H 25.62649489 21.96028375 35.06851172 H 27.17485661 22.76888984 34.71986741 H 27.70216253 20.18431645 31.09377022 H 27.95588574 20.70359422 33.46442410 C 28.37654787 22.72613787 31.78627041 N 29.53376084 22.63671689 31.76588042 NAME = C25H33NO5S:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C25H33NO5S/c1-17-10-12-21(13-11-17)32(29,30)26-16-19-14-20(27)15-25(19,23(28)31-24(2,3)4)22(26)18-8-6-5-7-9-18/h10-14,18,22H,5-9,15-16H2,1-4H3/t22-,25-/m0/s1 # SMILES : O=C1[CH][C]2[C@](C1)(C(=O)OC(C)(C)C)[C@@H](N(C2)S(=O)(=O)c1ccc(cc1)C)C1CCCCC1 # Smarts: Unknown # Reference code: HUVYED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.29263173 38.39225446 50.51235940 C 53.32533286 40.17578988 49.76598875 H 52.45222450 39.61492380 49.40093594 C 54.27135052 40.48322794 48.60002144 H 54.58630521 39.53773408 48.12353610 H 53.35464729 39.25169102 51.73452339 O 53.58758470 43.53993748 47.30200225 H 54.34884433 42.50277791 45.34042300 H 52.93373448 41.12532267 50.16956486 H 53.73720416 41.06006249 47.83263367 C 54.76035149 43.59041369 47.60791064 C 54.44079474 45.29733028 49.38122071 C 53.43475499 44.47972227 50.19292564 H 52.70536956 43.97971279 49.54805651 H 52.89395056 45.14999959 50.87434678 H 53.94832299 43.72430629 50.80198438 C 53.76970731 46.33518177 48.48159075 H 53.28628888 47.09775360 49.10688054 H 53.01027467 45.88135115 47.83744105 S 59.08601554 40.98667291 47.82933270 O 58.62978299 39.64746669 48.13681603 H 56.50446798 40.67570972 47.24763751 C 56.25174955 40.40091406 50.15392884 H 56.61202479 39.45529847 49.71988252 H 57.14592763 40.93602272 50.50004713 C 55.31331856 40.11219270 51.33128200 C 58.44493442 40.36368708 45.22484034 H 57.81534825 39.58231713 45.64745718 C 58.44404615 40.61486864 43.85732077 H 57.78186475 40.04030606 43.20844359 H 59.04100470 41.04282612 41.22232083 H 55.83965786 39.51143324 52.08748082 H 55.04507690 41.06297122 51.82553348 O 56.11972707 43.40683241 43.38046019 O 55.28817694 44.39048821 48.55421623 O 60.26135187 41.56094831 48.44986059 N 57.80684785 42.01677443 48.23835136 C 56.41581752 41.58221459 47.86158724 C 55.86865133 42.73708854 46.93194985 C 55.42453994 42.38057824 45.50439581 H 55.68817014 41.34585219 45.24938771 C 56.24202642 43.31398610 44.59037316 C 57.26765637 43.96914139 45.43329218 H 58.08748933 44.54842778 45.01678387 C 57.11366483 43.57965168 46.70982245 C 58.01354770 43.45007425 47.89136668 H 59.06859377 43.65208568 47.68384392 H 57.69930072 44.07708598 48.73604671 C 55.53496682 41.22553619 49.07546913 H 55.22468860 42.16612928 49.55831853 C 55.47718996 45.94911070 50.29523758 H 55.99815412 45.19135929 50.89462618 H 54.98644630 46.65240976 50.97987586 H 56.22147012 46.50228736 49.70808628 H 54.51594664 46.83705645 47.85193009 C 59.27375174 41.11781851 46.06309526 C 59.26496209 41.60632983 43.29827572 C 60.13998185 42.29582489 44.14892174 H 60.81772146 43.04083808 43.72966173 C 60.14827675 42.06333040 45.52260383 H 60.82522096 42.60799017 46.17881061 C 59.17082596 41.94236839 41.83785361 H 58.29567411 42.58748219 41.66368174 H 60.06041927 42.47829220 41.48552213 NAME = C11H14N4O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H14N4O2/c1-11(2)16-9(7-3-5-12-14-7)10(17-11)8-4-6-13-15-8/h3-6,9-10H,1-2H3,(H,12,14)(H,13,15)/t9-,10-/m0/s1 # SMILES : CC1(C)O[C@H]([C@@H](O1)c1cc[nH]n1)c1cc[nH]n1 # Smarts: Unknown # Reference code: IBAYOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.77941840 13.66837705 16.74188419 H 8.30584669 15.32339540 16.32676394 H 6.59591952 15.00833222 16.66892594 C 5.04579883 14.75696939 20.60892834 C 5.55299502 14.62027006 21.92453682 C 4.44545425 14.34236075 22.70208496 H 4.33530320 14.14965518 23.76336809 C 5.78533045 15.09223295 19.35857041 H 5.12237101 14.91387746 18.49725046 C 7.87908236 15.03123047 18.42891430 C 9.29822721 14.70134828 18.86118260 H 9.41881659 14.92784774 19.92662290 H 10.01535499 15.29835644 18.28514795 H 9.51044670 13.63819695 18.69313277 N 3.38149683 14.33288025 21.85472984 H 2.41116833 14.15514319 22.07922157 N 3.71842681 14.57628339 20.57301003 O 6.98017053 14.30996869 19.27493671 N 4.20771057 18.23644156 16.98316849 H 3.71394266 18.21484916 16.09988417 N 4.92186180 17.15986212 17.35393162 H 6.58374593 14.69461396 22.24784709 C 6.32405766 16.55190087 19.30074710 H 6.45957945 16.94257033 20.32257331 C 5.43708328 17.49498170 18.54676208 C 5.03389574 18.79513364 18.93077457 H 5.29257755 19.32908697 19.83739100 C 4.23728592 19.24519807 17.89370227 H 3.70515710 20.17636003 17.73625277 O 7.62375546 16.42653416 18.70039781 NAME = C30H24N4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C30H24N4/c1-19-11-15-21(16-12-19)31-27-23-7-3-5-9-25(23)33-29(27)30-28(24-8-4-6-10-26(24)34-30)32-22-17-13-20(2)14-18-22/h3-18,31,33H,1-2H3/b32-28+ # SMILES : Cc1ccc(cc1)[N]c1c([n]c2c1cccc2)c1[nH]c2c(c1Nc1ccc(cc1)C)cccc2 # Smarts: Unknown # Reference code: IBUJUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.80628172 8.84567253 19.61266882 H 10.97451128 9.34519807 18.65906348 C 9.92710264 7.76520065 19.72483575 H 9.38895358 7.42038000 18.84138482 C 9.72835269 7.11063662 20.94822120 H 9.04365968 6.26525094 21.00398014 C 10.39693309 7.53689055 22.09975474 H 10.23391856 7.02615620 23.04709478 C 9.76453848 7.64386362 26.22897818 H 8.69440179 7.77757011 26.39800821 H 9.84705382 9.20276983 24.73948685 H 8.71363432 5.63203326 27.70757305 N 12.42867264 10.29439348 20.82635509 H 13.51387276 11.67494665 20.12615876 C 12.85203393 10.32743315 22.09055133 C 11.26617700 8.62545851 22.00743124 H 14.34731791 12.31722866 17.85841102 N 12.48543650 9.15323270 24.19356646 C 12.17250581 9.30298177 22.94387048 C 11.78598033 8.30699403 25.06117779 C 12.49796314 7.35742430 25.81198834 H 13.57082554 7.25582210 25.64963621 C 11.83635587 6.53939957 26.72295871 H 12.40599220 5.78879769 27.27366181 C 10.45972760 6.66683238 26.95667110 C 10.40587767 8.44815491 25.29262505 C 9.76039704 5.81579345 27.98252823 H 9.75582819 6.30594663 28.96849299 H 10.25589659 4.84416211 28.10502270 N 14.15173597 12.42010714 20.46450689 C 14.46459148 12.25411366 21.78102221 H 16.57543968 14.34376615 21.51895503 C 14.34130510 13.53472232 19.64063330 C 14.40358411 13.33303324 18.25103215 C 14.54430279 14.41251242 17.38680071 H 14.59080066 14.22785289 16.31216560 C 14.63752876 15.72774518 17.86593121 C 14.55448385 15.91701647 19.25184324 H 14.59097860 16.93004923 19.65653044 C 14.39870833 14.84870687 20.13108990 H 14.28921200 15.03568436 21.19765511 C 14.83481011 16.88776318 16.92737946 H 14.29275625 16.74042235 15.98385136 H 15.89825042 17.01795495 16.67295917 H 14.48931984 17.82900151 17.37368763 N 14.34757411 11.25381750 23.82441253 H 14.02563426 10.58269829 24.52104238 C 13.82624804 11.23951985 22.54312653 C 15.43396491 12.87356622 22.64444892 C 15.31394459 12.21828323 23.91347582 C 16.12750312 12.55959976 24.99902097 H 16.01693495 12.05778559 25.95998020 C 17.08712651 13.54529121 24.80594680 H 17.73567233 13.82836092 25.63479304 C 17.24668867 14.17794001 23.55538823 H 18.02258286 14.93275549 23.43351354 C 16.43369438 13.85241731 22.47929148 NAME = C10H6N4O5:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H6N4O5/c15-12-6-2-4-8(14(18)19)10(12)9-7(13(16)17)3-1-5-11-9/h1-6H # SMILES : O=N(=O)c1ccc[n+](c1c1ncccc1N(=O)=O)[O-] # Smarts: Unknown # Reference code: VIPYAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.66677665 22.83793972 18.33783300 H 13.03767139 24.45022181 19.35669959 N 13.74475214 24.23100942 21.28080469 O 17.26004350 21.19165869 22.00756983 C 15.61114355 22.42716604 20.23971575 C 14.68477652 23.04412820 19.40663874 H 16.34993901 21.71798753 19.87284693 O 13.56545621 21.90928506 23.80862935 O 16.16259359 25.86837728 22.33221285 O 15.34300207 27.43502113 23.61950165 N 13.85919904 23.04338338 24.30463041 N 15.47833508 26.26228243 23.27647006 C 14.48646667 24.00380166 23.52517972 C 14.77747966 25.24006836 24.09019263 C 14.47984578 25.55163343 25.41167697 C 13.87347600 24.55765164 26.17615179 C 13.57189172 23.33193564 25.61879716 O 16.71387344 22.56847004 23.61327985 N 16.59479917 22.11563643 22.47296805 C 14.64033241 23.64874271 22.08689113 C 15.58816853 22.74114553 21.59214231 H 14.72948957 26.53152489 25.80769474 H 13.62802517 24.72910196 27.22227485 H 13.09557110 22.50891604 26.14306383 NAME = C12H5F5N2O:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H5F5N2O/c13-7-6(8(14)10(16)11(17)9(7)15)12(20)19-5-3-1-2-4-18-5/h1-4H,(H,18,19,20) # SMILES : O=C(c1c(F)c(F)c(c(c1F)F)F)Nc1ccccn1 # Smarts: Unknown # Reference code: IDALAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.08993086 41.17865197 47.74086716 N 54.69959961 43.58123868 45.44360610 C 54.04375014 42.77320900 46.28285501 H 52.96047041 42.90728740 46.32014333 F 59.57284180 46.08411638 39.77413159 C 56.05887150 41.69055172 46.97752322 H 56.59334318 40.95246339 47.57529763 C 56.03205648 43.44980438 45.36732111 N 56.60436100 44.35201319 44.45527948 H 55.90910382 44.95290183 44.01842546 C 56.76904872 42.51707274 46.11210348 H 57.84759248 42.45734692 46.00335183 C 57.92149997 44.52447341 44.11553171 C 58.14545767 45.64138244 43.11298757 F 58.97134646 44.09322542 41.51420462 C 58.72461597 45.36119743 41.87169877 C 59.03617132 46.37423067 40.96592624 F 59.07687528 48.68268411 40.44546967 C 58.77606723 47.70425503 41.30458342 O 58.85863725 43.86834823 44.54512034 C 58.19991750 48.01174724 42.53796554 F 57.33980700 47.30464461 44.60810927 C 57.88784414 46.97882158 43.42163063 F 57.95648671 49.28812852 42.86291956 NAME = C28H22F2O4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C28H22F2O4/c1-3-33-22-15-9-17-10-16-23(34-4-2)26(28(32)19-7-13-21(30)14-8-19)24(17)25(22)27(31)18-5-11-20(29)12-6-18/h5-16H,3-4H2,1-2H3 # SMILES : CCOc1ccc2c(c1C(=O)c1ccc(cc1)F)c(c(cc2)OCC)C(=O)c1ccc(cc1)F # Smarts: Unknown # Reference code: IDITIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.18470511 41.06440602 52.90079573 H 30.64333560 41.52272465 51.99123959 F 27.51456102 37.20932300 54.21782935 O 31.03666952 39.09137276 58.81038337 O 30.97304542 42.07304726 54.54272137 C 31.60124129 41.58375300 56.73826589 C 31.82904705 40.18685611 56.21156886 C 30.66849435 39.41209136 55.69757378 C 30.90636090 38.30185224 54.87578147 H 31.93757999 38.04161078 54.64022084 C 29.84881323 37.55644902 54.36654345 H 30.00918422 36.69765613 53.71671811 C 28.55229930 37.93119715 54.70863967 C 28.27985071 39.01461991 55.53822300 H 27.24916096 39.25432006 55.79399965 C 29.35056707 39.75597335 56.02745002 H 29.16856292 40.59957914 56.69217305 C 30.16724619 42.84244133 53.63741875 H 30.74657350 43.70060042 53.25596069 H 29.28460698 43.23162839 54.17132840 H 29.14067851 42.45371893 51.78242929 C 31.46390915 44.31405105 57.40230662 H 31.43445149 45.37268425 57.66404480 C 31.10614929 43.91072306 56.13830814 H 30.79871206 44.64164500 55.39369778 C 31.19857435 42.53943619 55.80363469 F 36.64908491 36.27556371 59.56249698 O 32.97046335 39.73451061 56.18132850 O 32.92209749 40.61842321 61.31262354 C 32.29367414 41.07451152 59.11005606 C 32.65250768 41.56319180 60.36773906 C 31.92798831 41.98245079 58.07017953 C 32.15106163 39.57590251 58.98881456 C 33.35919961 38.72167410 59.13557032 C 33.19372788 37.35399456 59.39391350 H 32.18154131 36.96049514 59.47922401 C 34.29729843 36.52191880 59.54568150 H 34.19305448 35.45914367 59.75819444 C 35.56665025 37.07939099 59.41734799 C 35.76810280 38.42828648 59.14140617 H 36.78060677 38.81221926 59.02919239 C 34.65180924 39.24719185 59.00528790 H 34.77834399 40.30390376 58.77283195 C 33.67721454 40.97907933 62.47881917 H 33.04406911 41.56012258 63.17102662 H 34.53265999 41.60848910 62.18262081 C 34.14418093 39.68733197 63.11921875 H 34.77251114 39.11720951 62.42310055 H 33.28795162 39.06210681 63.40173387 H 34.72769697 39.90406384 64.02359431 C 32.66106937 42.94941267 60.64927465 H 32.93547255 43.31097759 61.63774403 C 32.26455425 43.83082769 59.67233318 H 32.22960807 44.89994376 59.88642153 C 31.88528450 43.38736486 58.38412624 NAME = C22H29Cl2NO3S:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C22H29Cl2NO3S/c1-13(2)17(16-6-5-15(23)10-18(16)24)11-20(26)25-19-9-14-7-8-22(19,21(14,3)4)12-29(25,27)28/h5-6,10,13-14,17,19H,7-9,11-12H2,1-4H3/t14-,17-,19-,22-/m0/s1 # SMILES : CC([C@@H](c1ccc(cc1Cl)Cl)CC(=O)N1[C@H]2C[C@H]3C([C@]2(CS1(=O)=O)CC3)(C)C)C # Smarts: Unknown # Reference code: IDUBEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.22821071 38.18603501 40.73603655 C 25.81639517 39.42308695 42.38324252 H 25.19033524 40.26152866 42.03514774 C 24.95773009 38.58534280 43.33823000 H 25.52924806 37.76269268 43.79230063 H 24.09195384 38.14965596 42.82074733 H 24.58033271 39.20631950 44.16206686 C 25.79997171 40.11359714 39.05549165 C 26.24458083 40.94029013 38.02307859 H 25.53587297 41.36474860 37.31645216 Cl 24.07953040 39.82944423 39.14753179 O 26.18788026 36.14999453 39.53129456 H 29.63242780 33.13537642 37.70964163 H 30.05918489 34.22037776 34.99857981 H 28.91396767 36.42831120 35.15293465 C 30.15368959 37.83095231 37.39819321 H 30.16919110 38.49521741 36.52245770 H 30.99411379 38.12216519 38.04274386 H 29.23792900 38.04184101 37.95353089 C 31.65109922 36.25703159 36.23441429 H 31.71778435 37.00515163 35.43282001 H 31.84665853 35.27764609 35.78533409 H 32.47058975 36.47087642 36.93645915 C 30.28871125 36.37403720 36.93466746 C 30.04950911 35.26359091 38.02950134 C 30.12860665 33.96748669 37.19303083 H 31.16914056 33.66520736 37.02011603 C 29.41094307 34.37535504 35.86985622 H 28.49877260 33.79006059 35.69588342 C 29.08580766 35.87376906 36.08420957 C 27.91424252 35.96942918 37.08252744 H 27.56977440 37.00061659 37.21754626 H 27.04279504 35.37809605 36.78095739 C 28.54097563 35.41136928 38.38916814 H 28.10322421 34.43295484 38.64150095 C 30.86193532 35.30434624 39.30988240 H 31.82014034 35.83037559 39.22681482 H 31.02369159 34.31107586 39.74611939 C 27.18699815 36.55657845 40.10844385 C 27.11335381 37.42554552 41.34847949 H 28.10437956 37.74635747 41.68657811 H 26.69210143 36.79768758 42.14616152 C 27.02861726 40.02127110 43.10496501 H 26.69976785 40.62976846 43.95837755 H 27.62117334 40.67088965 42.44785190 H 27.69512561 39.24125339 43.50093554 C 26.67594238 39.52578724 39.98563257 C 27.60681212 41.20667944 37.91501711 C 28.51236737 40.66361323 38.82205306 H 29.57651368 40.87006738 38.73020516 C 28.03662952 39.83315581 39.83345769 H 28.76476083 39.39158934 40.51166193 Cl 28.17635850 42.22281421 36.62010920 N 28.44952163 36.27006023 39.57771129 O 29.64455044 35.36597173 41.70845712 O 30.39948291 37.54606356 40.75656393 S 29.88399692 36.20495627 40.54921157 NAME = C5H7N3O3(2):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C5H7N3O3/c1-7-3-4(8(9)10)6-5(7)11-2/h3H,1-2H3 # SMILES : COc1nc(cn1C)N(=O)=O # Smarts: Unknown # Reference code: UDUQUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.40857747 37.71645350 18.30773427 H 28.95804194 37.37290283 17.48955545 C 28.29342450 36.30095310 20.63442730 O 27.58379650 37.30093228 21.16949627 C 27.17575117 37.07707793 22.53597948 H 28.05414667 36.94691150 23.18035596 H 26.54422047 36.18250086 22.60422310 H 26.61494557 37.97161134 22.81879509 N 28.72483486 36.43198571 19.33193498 H 28.91193598 38.48113959 18.88876521 N 28.65193537 35.16895594 21.19293383 C 29.35211072 34.53306455 20.20075471 N 29.94084268 33.22962133 20.38382177 O 29.80352634 32.67651897 21.47505066 O 30.55112643 32.75804940 19.41002883 C 29.41766533 35.27739430 19.04467893 H 29.88055842 35.08606687 18.08601496 NAME = C21H26N2O8:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C21H26N2O8/c1-13-6-8-18(9-7-13)23-22-11-10-19(29-15(3)25)21(31-17(5)27)20(30-16(4)26)12-28-14(2)24/h6-11,19-21H,12H2,1-5H3/b11-10+,23-22+/t19-,20-,21+/m1/s1 # SMILES : CC(=O)O[C@@H]([C@@H]([C@H](OC(=O)C)COC(=O)C)OC(=O)C)/C=C/[N][N]c1ccc(cc1)C # Smarts: Unknown # Reference code: IDUWIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.90071786 58.34511500 55.74404997 C 51.34993256 59.16409913 54.07088548 H 51.15895394 59.50954374 53.05396164 C 52.63872173 58.79001421 54.44081566 H 53.46806666 58.83379134 53.73520248 C 50.29255094 59.10333579 54.98723408 C 50.56837108 58.65273531 56.29387721 C 48.89689001 59.50462764 54.59832629 H 48.19442505 58.66752782 54.72244639 H 48.84752413 59.83500103 53.55405531 N 54.46652839 57.60299626 57.19804627 C 55.86889875 53.75470532 60.06400778 C 56.19723567 56.82707636 58.61167672 H 55.45964790 56.73918947 59.41107221 O 55.64890866 53.34618784 58.94456455 C 55.80244296 57.27662857 57.40595084 C 51.84620324 58.27798832 56.67553691 H 52.05678157 57.92961350 57.68504059 H 49.75381999 58.59864029 57.01887839 C 55.11245968 53.37472780 61.30287893 H 55.13450685 54.17218403 62.05245846 H 54.08384970 53.11278024 61.03895604 H 55.60051527 52.48531804 61.72762915 H 48.52918017 60.32533463 55.23136125 O 56.89406733 54.61564393 60.37481097 O 58.08723053 57.28201793 60.01551987 O 60.09629889 55.03647853 58.70290916 C 57.78681669 54.97930947 59.29944051 H 57.53856582 54.37168770 58.41835608 C 59.20915396 54.66451270 59.78585622 H 59.45283829 55.28066900 60.66231569 C 57.60949233 56.45222961 58.91072063 H 58.24674740 56.65180669 58.03984949 O 59.01430504 52.32561138 59.11737900 H 56.49400715 57.40197974 56.56382947 C 59.42329335 53.21310499 60.17875883 H 60.49157791 53.04266188 60.36656180 H 58.85774899 52.97504113 61.08778701 O 59.36124123 58.49150461 58.56145394 C 61.18617432 55.79771601 59.03618179 O 61.47116497 56.10187001 60.17593471 C 58.98107366 58.26582362 59.69206452 C 59.45342710 58.97468302 60.92955688 H 60.32363885 58.42529827 61.31747016 H 58.68230367 58.99046377 61.70629846 H 59.77026801 59.98948674 60.67213213 C 61.92579723 56.22456186 57.80194407 H 61.46494818 57.15777727 57.44621447 H 61.84699774 55.47767674 57.00540729 H 62.97211491 56.42441839 58.04968979 C 58.12397904 51.34114559 59.44909353 O 57.72426381 51.14300882 60.57828410 C 57.68964362 50.58829688 58.22469192 H 57.40140175 49.57007312 58.50159101 H 58.46841200 50.57992234 57.45553917 H 56.80626774 51.10141733 57.81745101 NAME = C11H14N2O2(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H14N2O2/c1-11(9(14)6-13-12)8-5-3-2-4-7(8)10(11)15/h6-8H,2-5H2,1H3/b13-6-/t7-,8+,11+/m1/s1 # SMILES : [N][N][CH]C(=O)[C@@]1(C)C(=O)[C@H]2[C@@H]1CCCC2 # Smarts: Unknown # Reference code: VIRBON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.17330853 23.29019604 23.87846763 H 15.41734188 23.22733506 25.46502468 H 13.14311921 23.65210568 23.31274525 H 14.66049485 23.32277814 22.43610214 O 16.18708165 25.93513593 21.47988191 H 13.51865452 26.87624754 21.27483073 O 12.95339051 26.66422769 24.57718486 N 12.09736058 27.95087477 22.27990372 N 11.26335595 28.71086212 22.40997507 C 15.79746405 25.91829280 22.62418955 C 16.41070642 26.25771599 23.97860421 C 15.41613414 25.20662275 24.59089413 C 14.53301327 25.32109331 23.29769494 C 13.90445868 24.08686030 22.65157624 C 13.44363147 26.40267145 23.48539164 C 13.05315089 27.05671128 22.23973980 H 16.03017966 27.26338879 24.22968768 H 14.89279375 25.55759885 25.48817875 H 13.42286185 24.34432778 21.69993591 C 17.47402497 23.97228451 25.42821822 H 17.88432021 22.97234842 25.63028754 C 17.90711778 26.17734125 24.25420603 C 18.39183282 24.73721637 24.46792587 H 18.45613666 26.65749025 23.43044389 H 18.12685527 26.76361592 25.16012733 H 18.42090872 24.20514559 23.50242805 H 19.42398466 24.75280224 24.84606235 H 17.42778613 24.49411995 26.39937997 NAME = C13H12N2OS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H12N2OS/c17-13(15-12-4-2-1-3-5-12)16-10-11-6-8-14-9-7-11/h1-9H,10H2,(H,15,17) # SMILES : S=C(Nc1ccccc1)OCc1ccncc1 # Smarts: Unknown # Reference code: IFACOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.29979624 33.34760389 30.79312858 C 17.23064128 32.71529224 30.84533221 H 17.44171010 31.87135388 31.50200116 C 15.92608502 32.95234390 30.41360118 H 15.11248688 32.30014850 30.72844336 S 21.32836145 34.77780404 30.34623133 O 20.73348018 36.75030838 28.61777688 N 19.00475987 35.52910692 29.13990422 H 18.64279301 36.23838896 28.50523430 C 15.67531798 34.03739610 29.57039180 H 14.66368502 34.24121341 29.22050796 C 16.71611116 34.86770788 29.17134874 H 16.51396116 35.71571879 28.51361806 C 18.03104763 34.62800686 29.60886749 C 20.33710346 35.67407221 29.36960230 N 22.59035709 40.95721904 30.70280527 C 22.11067519 37.17667771 28.65593567 H 22.69593367 36.38994671 29.16083169 H 22.42953274 37.25705149 27.60915762 C 22.25240797 38.49434050 29.36455673 C 21.72608364 38.70163164 30.64495335 C 21.91923399 39.93733524 31.25977220 C 23.09351209 40.74839140 29.47940335 H 23.63499998 41.58628959 29.03302000 C 22.94968381 39.55183264 28.77531420 H 23.37533247 39.45068154 27.77578399 H 21.17934019 37.91255720 31.16081354 H 21.51630353 40.11968553 32.25902540 NAME = C16H14BrNO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H14BrNO2/c17-13-9-5-4-8-12(13)16-18-14(10-20-16)15(19)11-6-2-1-3-7-11/h1-9,14-15,19H,10H2/t14-,15-/m0/s1 # SMILES : O[C@H]([C@@H]1COC(=N1)c1ccccc1Br)c1ccccc1 # Smarts: Unknown # Reference code: IHOHUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.72113307 33.65147946 25.15005598 H 14.51893985 33.18389634 24.57335754 C 12.73502063 34.40443074 24.51174276 H 12.75441721 34.53318315 23.43028790 C 11.72337367 34.99510574 25.26295331 H 10.94893716 35.59220676 24.78517274 C 11.67927195 34.85314756 26.65760846 C 12.67355293 34.08260633 27.27825783 H 7.13578775 36.75427864 26.61158595 C 8.70398136 38.17103881 26.31642037 C 9.26898441 39.38355732 26.73291054 C 10.09467581 40.11390466 25.87678850 H 10.52820045 41.05449968 26.21687697 C 10.36568783 39.64397808 24.59146646 H 11.01033961 40.21497420 23.92350392 C 9.79575795 38.44349999 24.16199394 H 9.99037292 38.07654641 23.15380124 C 8.96872716 37.71663433 25.01698879 H 8.52154412 36.77997387 24.68161166 O 10.97115945 36.41775496 28.34772518 O 7.12732368 38.10499449 28.20900552 H 6.61683877 38.77907863 27.73372683 N 9.33705209 35.34925089 27.17115652 C 10.58669884 35.51999850 27.39546753 C 9.73313764 36.84898250 28.97989581 H 9.75115355 37.94129001 29.05298911 H 9.70290156 36.41656634 29.98916743 C 8.62921231 36.28132098 28.06103490 H 7.87397371 35.73445838 28.64331332 C 7.84033938 37.33145466 27.23630633 H 9.05230659 39.76095871 27.73234422 Br 12.63663436 33.75198280 29.15533495 H 14.44232965 32.88142335 27.03828792 NAME = C18H28O4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H28O4/c1-18-9-7-11-5-4-6-12(17(20)22-3)14(11)16(21-2)15(18)13(19)8-10-18/h11-12,14-16H,4-10H2,1-3H3/t11-,12-,14+,15+,16-,18+/m0/s1 # SMILES : COC(=O)[C@H]1CCC[C@@H]2[C@H]1[C@H](OC)[C@H]1C(=O)CC[C@]1(CC2)C # Smarts: Unknown # Reference code: IHORAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.15372105 32.91212387 31.38304361 O 26.53511504 30.88388305 28.95176727 O 28.65917953 30.11205428 29.15524876 C 26.86144407 26.58732038 31.07624012 H 25.91337462 26.36809099 30.55445979 C 27.62883527 27.65406338 30.29411797 H 27.79406569 27.33086059 29.25629233 H 28.62308471 27.81459152 30.73413195 C 26.83891248 28.96594008 30.30023023 H 25.83980072 28.76944010 29.87594243 C 26.57689545 29.52161306 31.73661476 H 25.83809080 30.32582116 31.59629906 H 28.39129144 30.66844808 31.55825004 C 27.47433013 30.02104082 29.41537444 C 27.04565292 32.00189992 28.19519882 H 27.64803306 31.65096294 27.34865350 H 27.65292634 32.64365421 28.84351472 H 26.16182868 32.54201970 27.84464567 C 25.33140526 30.26398850 34.35986366 H 24.75300726 30.31020667 35.29620731 H 24.65390538 30.65491367 33.58231972 C 25.66533918 28.79749081 34.06231037 H 26.55778792 28.50466536 34.63322795 H 24.85088199 28.16426021 34.44613450 C 25.88383231 28.42226445 32.58504035 H 24.88518569 28.30994614 32.12261268 C 26.57349227 27.04726384 32.50578874 H 27.51766273 27.09921870 33.06588251 H 25.93821492 26.30818100 33.01972033 C 27.79999381 30.21547202 32.37269470 C 27.42681089 31.40012525 33.29002202 H 28.38831831 31.82092166 33.64722876 C 26.82202185 32.56818745 32.50138565 C 25.76406087 33.24416311 33.36304473 H 24.77994506 32.96628307 32.95069485 H 25.83867177 34.33565527 33.28530218 C 25.98612689 32.66765800 34.76199625 H 25.07990066 32.66525200 35.38234158 H 26.73855499 33.26906326 35.29493112 C 26.53563746 31.22348097 34.55230722 C 27.36697222 30.79359996 35.76778959 H 27.82844227 29.80920928 35.62578707 H 26.74450160 30.75236911 36.67393785 H 28.17739108 31.51365550 35.95187605 O 28.62453762 29.24952737 33.03604732 C 29.98696501 29.63088508 33.12188582 H 30.14094103 30.49498194 33.79427401 H 30.39483367 29.87963237 32.12708075 H 30.53227609 28.77348803 33.53354766 NAME = C11H13ClN2OS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H13ClN2OS/c12-8-4-7-10(15)14-11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,14,15,16) # SMILES : ClCCCC(=O)NC(=S)Nc1ccccc1 # Smarts: Unknown # Reference code: IKADII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.04547924 43.95355943 32.34552115 N 13.48695637 44.45386390 33.95939506 N 12.57008276 44.81466198 31.87636535 H 13.52480448 44.48529027 31.64490758 C 14.73237548 44.04898132 33.53805409 C 12.35582444 44.86292256 33.20818561 C 11.75465974 45.12284923 30.77436820 C 10.43292674 45.58575220 30.85147086 H 9.96973919 45.72897412 31.82337697 C 9.73333565 45.85491400 29.67476822 H 8.70665814 46.21408779 29.74551454 C 10.32268208 45.67278446 28.42406282 H 9.76352218 45.88747318 27.51406975 C 11.63982232 45.21151610 28.35054655 H 12.11793004 45.06331367 27.38257320 C 12.35069408 44.93860854 29.51277512 H 13.37927024 44.57862131 29.45515322 H 13.30268720 44.49514299 34.95796311 Cl 17.08044527 41.92331653 37.00264542 C 17.69814287 42.29092328 35.34121924 H 18.31200343 41.43102595 35.05397219 H 18.34499731 43.17013072 35.44852651 C 16.58059334 42.52578085 34.34124711 H 17.04113857 42.65992297 33.35027432 H 15.94921933 41.62768663 34.27528503 C 15.71573287 43.74894294 34.65488023 H 16.35616847 44.64156375 34.75918710 H 15.19649917 43.62087541 35.61426613 NAME = C11H10N4O:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H10N4O/c12-10(8-3-1-5-13-7-8)15-11-9(16)4-2-6-14-11/h1-7,16H,(H2,12,14,15) # SMILES : Oc1cccnc1/N=C(/c1cccnc1)\N # Smarts: Unknown # Reference code: IMEDOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 14.84027072 25.64125679 24.17086596 C 14.12555888 26.22649024 23.19455179 C 13.05360582 27.07851706 23.44470162 H 12.51069799 27.52872423 22.61471159 C 12.68860275 27.35300798 24.76642661 H 11.86006128 28.01702688 25.00948107 C 13.41774149 26.75435809 25.78527955 O 13.14246103 26.96272931 27.09001386 C 16.70680259 23.98731065 27.73781937 C 15.88084514 23.82000447 28.86289761 H 14.82245871 24.07415540 28.78674017 N 16.30444392 23.35015125 30.03906993 C 17.60177655 23.02305758 30.14209741 H 17.92651304 22.64936951 31.11598816 C 18.51019839 23.14312289 29.09014000 H 19.55577528 22.87147155 29.23116180 C 18.05499049 23.63151663 27.86851337 H 18.74996091 23.76906925 27.03900470 C 16.14223564 24.51637391 26.47397539 N 16.71617284 24.12602647 25.31121533 H 17.35340040 23.34123710 25.29288589 H 16.25528108 24.48165719 24.45775571 N 15.13209542 25.34914998 26.55612283 C 14.49961037 25.88590465 25.45121063 H 13.83058379 26.41940518 27.55133489 NAME = C26H24F4N2O3:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C26H24F4N2O3/c1-14-19(24(34)35-13-15-6-5-11-31-12-15)20(16-7-4-8-17(22(16)27)26(28,29)30)21-18(32-14)9-10-25(2,3)23(21)33/h4-8,11-12,20,32H,9-10,13H2,1-3H3/t20-/m1/s1 # SMILES : CC1=C(C(=O)OCc2cccnc2)[C@H](C2=C(N1)CCC(C2=O)(C)C)c1cccc(c1F)C(F)(F)F # Smarts: Unknown # Reference code: IMEJUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.26838631 33.58889571 45.35926184 C 42.99001992 34.18171807 47.98507008 H 42.27866755 34.80574139 48.54026311 H 42.43655422 33.42519682 47.41025022 N 45.63565506 36.19076929 42.94578814 H 45.71019700 36.03536438 41.94722472 C 44.83890033 35.31653538 43.66583447 C 44.26573687 34.19751528 42.84671697 H 44.56256405 34.29823689 41.79347110 H 44.60177586 33.22204943 43.21767205 F 46.08204948 35.70717049 50.94303928 F 48.24635742 35.47421681 51.09760828 O 43.65777982 35.06105818 47.05677846 N 44.45860718 32.81314659 51.18545214 C 44.63775892 35.54018387 44.99898956 C 45.34604102 36.67222660 45.73953235 C 43.78772694 34.61958981 45.76628532 C 43.97567887 33.54038007 48.92530011 C 43.66600972 33.40431035 50.28406871 H 42.72041795 33.80118365 50.66678222 C 45.63393974 32.34256600 50.74861470 H 46.27455751 31.87589934 51.50067593 C 46.05219896 32.43837156 49.42062102 H 47.02634267 32.05385572 49.12000029 C 45.20752496 33.04077556 48.49345686 H 45.51323524 33.13669758 47.45187661 C 46.41413029 36.11507138 46.68251361 C 46.37978801 36.35111134 48.05859927 C 47.34755386 35.83831703 48.92976030 C 48.38370745 35.06331419 48.40560444 H 49.13527628 34.65815299 49.07935905 C 48.44288415 34.81040781 47.03727038 H 49.25138261 34.20422598 46.63103360 C 47.46656050 35.33472200 46.19282928 H 47.51352034 35.13068246 45.12211362 C 47.26080141 36.11511482 50.41053847 C 46.85006103 39.72021514 42.96637286 H 47.50687165 40.31952715 42.31757851 H 45.83878922 40.14557600 42.86980122 C 46.82256771 38.27295144 42.47904790 H 47.84816112 37.89530463 42.32202379 H 46.32401115 38.21174017 41.49814109 C 46.12630741 37.37412072 43.45508311 F 45.37657509 37.07934742 48.57721207 F 47.38813839 37.44075483 50.68780982 O 46.25237303 39.21536613 46.51264881 H 44.62370880 37.21226359 46.36353206 C 45.97311422 37.66594624 44.77542449 C 46.45998484 38.93224661 45.33365919 C 47.30115447 39.86198189 44.43194663 C 48.77549208 39.43297027 44.61404176 H 48.94218471 38.37791805 44.35627899 H 49.43269355 40.04916514 43.98346557 H 49.07912655 39.56619875 45.66008845 C 47.13039064 41.31586533 44.88532370 H 47.39051151 41.42614828 45.94392565 H 47.77641899 41.97829677 44.29181716 H 46.09112372 41.65030724 44.76239353 NAME = C30H25NO4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C30H25NO4/c1-34-23-18-19-24(35-2)31-27(23)26(29(32)21-14-8-4-9-15-21)25(20-12-6-3-7-13-20)28(31)30(33)22-16-10-5-11-17-22/h3-19,23-24H,1-2H3/t23-,24-/m1/s1 # SMILES : CO[C@@H]1C=C[C@H](n2c1c(C(=O)c1ccccc1)c(c2C(=O)c1ccccc1)c1ccccc1)OC # Smarts: Unknown # Reference code: INEDOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 49.04125343 72.21065740 54.53882267 O 50.25922267 69.88322787 56.52009634 O 44.30931991 70.27994982 58.86263845 N 47.60075741 70.87989628 55.90498690 C 47.22014939 71.02345768 58.11997925 C 48.22190979 70.88962203 57.14954551 C 48.30185501 70.98909949 54.62516106 H 49.08028222 70.21762106 54.60707499 C 47.34989932 70.82675244 53.47812554 C 46.02088874 70.84508072 53.59386339 C 45.30434292 71.01707517 54.90144748 C 46.25316949 71.07566352 56.06218800 C 45.97866616 71.14565858 57.42698391 C 44.61945112 71.13290140 58.03770859 C 43.65515156 72.20024920 57.62711342 C 42.28114354 71.97582406 57.79353125 C 47.38872781 71.02518195 59.58141944 C 48.13960590 70.03235955 60.22814530 C 46.81254601 72.04348589 60.35660995 C 49.67822910 70.66573695 57.27796071 C 50.43016901 71.39867386 58.33765660 C 50.02951707 72.66080967 58.79699711 C 51.59784338 70.81680168 58.85182689 C 44.78673967 68.69376811 55.27901642 H 43.90564100 68.04740997 55.34577607 H 45.36524562 68.60728253 56.21304880 H 45.41467518 68.36670844 54.43397290 H 44.71903575 71.95075008 54.86023857 H 48.56935650 69.22022366 59.64239092 H 47.82913776 70.72880069 52.50346163 H 41.95838296 71.01630061 58.19587356 H 45.38002154 70.73083389 52.71771747 C 48.33039559 70.07154170 61.60745153 C 47.76441099 71.09673114 62.36664054 H 47.91365527 71.12670221 63.44578008 C 46.99920310 72.07972266 61.73609253 H 48.92006329 69.29350588 62.09205898 C 44.09541411 73.43235556 57.12181907 C 43.17547167 74.42568420 56.78712817 C 41.80840967 74.18764303 56.94042206 C 41.36313769 72.96024121 57.44283197 C 50.77662655 73.32402414 59.76738552 C 48.26724066 73.40057079 54.67803815 H 48.96308734 74.22922418 54.51165367 H 47.84124617 73.49158442 55.69150973 H 47.45201135 73.45721043 53.93863252 H 45.16510641 73.61300393 57.00893489 H 41.08757852 74.95967143 56.67069465 H 46.22665902 72.82299671 59.86798821 H 49.13176237 73.12231159 58.38774070 H 40.29528855 72.77533579 57.55930876 H 43.52409929 75.38645700 56.40819477 H 50.46079435 74.30602989 60.11872616 H 46.54869192 72.88154548 62.32112916 C 52.33467558 71.47278338 59.83251243 H 51.90450123 69.84282408 58.47191438 H 53.23136073 71.00798722 60.24233455 C 51.92390008 72.72728033 60.29363784 H 52.50082655 73.24083229 61.06291464 NAME = C30H28N2O5S:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C30H28N2O5S/c1-19-12-14-22(15-13-19)38(36,37)31-18-25-23(16-26(31)20-8-4-2-5-9-20)28-24(17-27(25)33)29(34)32(30(28)35)21-10-6-3-7-11-21/h2-15,23-26,28H,16-18H2,1H3/t23-,24+,25-,26-,28-/m0/s1 # SMILES : O=C1C[C@@H]2[C@H]([C@@H]3[C@@H]1CN([C@@H](C3)c1ccccc1)S(=O)(=O)c1ccc(cc1)C)C(=O)N(C2=O)c1ccccc1 # Smarts: Unknown # Reference code: INUKOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.64917204 54.24365773 47.67992557 C 47.55970869 55.29685143 46.12296560 H 47.04305530 54.34060442 45.96815857 H 47.82772906 55.66372795 45.12260982 C 50.04796033 54.65913513 46.12716577 C 51.30863303 55.23183965 46.32303425 C 52.40234690 54.83383955 45.55172019 H 53.37514977 55.29747987 45.71765958 C 52.25455537 53.84867520 44.57620817 H 53.10785623 53.53627390 43.97455418 C 51.00180994 53.26494022 44.37768423 H 50.87246052 52.49150988 43.62045269 C 49.90927268 53.66848365 45.14367277 H 48.93939909 53.20082638 44.97107596 H 44.69794703 55.44933306 46.40504270 O 49.26730097 54.73971004 49.79888924 H 51.78987475 55.65693800 49.73777020 S 48.96894501 56.12023658 49.46774409 O 47.13691813 59.59018543 48.33139375 O 45.56939972 56.06433416 43.87405757 O 43.54724112 59.62808411 45.97556724 N 49.14181840 56.24765312 47.80356413 N 44.52994288 58.00229278 44.62947519 C 46.63794031 56.29597118 46.82703516 H 46.52001144 55.95443081 47.86818636 C 47.31573320 57.67697426 46.87758637 H 47.22435845 58.15439110 45.88293138 C 48.82261126 57.53404081 47.18635111 H 49.14904924 58.35751911 47.83346013 H 49.41571235 57.59947476 46.26390107 H 51.43059566 55.99536645 47.09018678 C 46.59188721 58.61992896 47.83836742 C 45.14428252 58.26216120 48.13167877 H 45.16781869 57.59579616 49.00953079 H 44.60580988 59.16991204 48.42799160 C 44.42219175 57.56184754 46.96565243 H 43.45215023 57.19843427 47.33579431 C 45.20233160 56.41797354 46.27687874 C 45.14986456 56.74695749 44.78658098 C 44.09370797 58.55303880 45.85035983 C 44.36279510 58.65005806 43.36733280 C 44.81709917 59.96103597 43.20172732 H 45.28636205 60.48287229 44.03336657 C 44.65194838 60.59264124 41.97035990 H 45.00152328 61.61650812 41.84173549 C 44.04549925 59.91885375 40.90903063 H 43.92091956 60.41530269 39.94709688 C 43.59837326 58.60809644 41.08253418 H 43.12468493 58.07701021 40.25749684 C 43.75086382 57.96934531 42.31197112 H 43.40498758 56.94746551 42.45198858 O 47.71358384 56.70916700 49.91566205 C 49.99898778 58.47335292 50.45441219 H 48.97281587 58.83698900 50.44112769 C 51.04681346 59.29094557 50.87823284 H 50.82901614 60.31061500 51.19795746 C 52.36760736 58.82741094 50.90064724 C 52.62018854 57.50905321 50.48355636 C 51.59131216 56.68069283 50.05198676 C 50.28182196 57.17230760 50.03907182 H 53.64202393 57.12691936 50.50137822 C 53.49276050 59.70680658 51.37343877 H 53.15841256 60.73877966 51.53208115 H 53.90634469 59.33823313 52.32375452 H 54.31853651 59.72245570 50.64872577 NAME = C16H30O5S2:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C16H30O5S2/c1-7-22-14(23-8-2)13-12(20-16(5,6)21-13)11-10(9-17)18-15(3,4)19-11/h10-14,17H,7-9H2,1-6H3/t10-,11+,12-,13-/m1/s1 # SMILES : CCSC([C@@H]1OC(O[C@@H]1[C@H]1OC(O[C@@H]1CO)(C)C)(C)C)SCC # Smarts: Unknown # Reference code: IPGETA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.98036940 18.76584790 13.44721788 H 18.73709038 17.44450327 12.51425671 O 18.58933760 19.18711852 11.48677095 H 18.72152933 20.13444621 11.65489265 O 22.21420797 16.85541951 13.89954659 C 21.02359018 16.84700247 14.68611748 C 20.37824119 18.23298076 14.73438215 C 23.34451780 16.48507492 14.72199352 C 24.43607074 17.53317839 14.58311549 C 23.80627058 15.07977924 14.32913619 H 20.28574368 16.17753734 14.21095838 H 19.41895333 18.13137946 15.27557035 H 20.94476459 18.61197841 12.66318608 H 24.04827241 18.49977131 14.91896657 H 25.30611498 17.26069110 15.19360001 H 24.75413092 17.61113944 13.53642828 H 24.66308358 14.77486125 14.94287618 H 24.10201598 15.06302723 13.27281832 H 22.99839662 14.35073358 14.46839254 S 19.08451906 16.19169283 17.31419912 S 21.61404932 16.15987605 18.85609537 O 22.87263073 16.52018118 16.06689777 C 20.82566834 16.75189161 17.31486059 C 21.47948726 16.22224428 16.03772961 C 18.36277675 17.35549533 18.51812238 C 22.95634281 17.38523888 19.08554347 C 23.60551107 17.16696967 20.44767631 H 20.86983353 17.84926057 17.31028479 H 21.32554332 15.12675637 15.99611181 H 18.97698434 17.29749277 19.42828839 H 17.38625103 16.91097901 18.75433922 H 22.51648463 18.39070270 19.01540198 H 23.67957057 17.27028780 18.27047757 H 24.04195161 16.16213764 20.52614272 H 24.41386719 17.89507399 20.60181533 H 22.88088196 17.28597237 21.26430392 O 21.21193791 19.19646695 15.38908316 O 20.12805036 20.26224329 13.66232230 C 20.12505546 18.85815921 13.36030533 C 21.06152272 20.47435081 14.72868625 C 22.42307759 20.90422728 14.18691065 C 20.45132106 21.48466310 15.69085364 H 22.34259581 21.87678429 13.68525091 H 22.79523392 20.16275559 13.47023250 H 23.14845047 20.99037624 15.00608974 H 20.28739491 22.44468774 15.18522652 H 19.48807197 21.11000007 16.05631468 C 18.21115534 18.79031152 18.02483292 H 19.18175339 19.24037584 17.77743173 H 17.75149156 19.41257953 18.80681284 H 17.57593314 18.84202533 17.13107008 H 21.12063592 21.64808247 16.54451367 NAME = C21H26N2O5S2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C21H26N2O5S2/c1-2-28-20(25)17-13-15-5-3-10-21(29-11-4-12-30-21)18(15)22(17)19(24)14-6-8-16(9-7-14)23(26)27/h6-9,15,17-18H,2-5,10-13H2,1H3/t15-,17-,18+/m0/s1 # SMILES : CCOC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)c1ccc(cc1)N(=O)=O)C1(CCC2)SCCCS1 # Smarts: Unknown # Reference code: IPIYOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.36695294 23.64574592 25.73218083 H 22.56519491 22.89631254 25.84331331 C 24.03205322 25.87101333 26.79841926 H 23.63573467 26.71993017 27.37403648 C 22.88846934 24.94268140 26.39239878 H 22.18189623 25.45280834 25.72034467 H 22.31525656 24.67938116 27.29575849 O 27.77192627 17.18138621 20.88101869 O 25.79834922 16.26135588 21.07185785 N 26.65986302 17.07915545 21.40446553 H 28.25469992 18.96549700 22.41052291 C 25.88193766 20.81857744 20.02760407 H 26.73118894 20.61829839 20.69003093 H 25.17657575 19.98036834 20.09571778 O 25.44021151 20.36264924 26.78573575 C 26.33138473 18.01283744 22.50293599 C 25.07226066 17.94120378 23.09561391 H 24.36462687 17.18719489 22.75958606 C 24.75837257 18.84532997 24.10457836 H 23.78610306 18.79692970 24.59415530 C 25.68599047 19.82041181 24.49381471 C 26.95015375 19.86524451 23.89113332 H 27.66210093 20.63102628 24.19393052 C 27.28224351 18.95198078 22.89683371 C 25.37066556 20.76069277 25.62642198 H 23.61483662 21.59975648 23.78027042 O 24.54981809 22.05416155 21.68070848 C 25.20714204 22.13003044 20.38342990 H 25.92571267 22.95924048 20.40441960 H 24.39369076 22.36813022 19.68762017 H 26.25810589 20.86530098 18.99657491 S 26.74723033 24.59175219 25.45091111 S 26.79638657 22.95623352 28.00175070 O 26.45340806 22.75163951 22.72136674 N 25.04462683 22.05380156 25.28086780 C 24.38661060 22.35536555 23.98902750 C 25.29463672 22.40770858 22.75987633 C 23.70164979 23.71340197 24.23780107 H 24.39821245 24.53669270 24.02502901 C 24.62793293 22.98754047 26.34737411 H 24.35299165 22.38131270 27.22474171 C 25.73607562 23.96472687 26.86315918 C 25.05142860 25.10651113 27.64167003 H 24.55590901 24.66121277 28.52057450 H 25.80967050 25.79232530 28.04021378 H 24.53379319 26.29090167 25.91362703 C 28.01539872 25.56180321 26.33002929 H 28.62969316 25.96094038 25.51176494 H 27.55757136 26.42572814 26.83579244 C 28.86783524 24.74138787 27.29461521 H 29.66373822 25.39195183 27.69563479 H 29.35557838 23.92297992 26.74572377 C 28.07540677 24.16984412 28.46825091 H 27.63389059 24.97398396 29.07631851 H 28.73229909 23.59410674 29.13416086 NAME = C10H8O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H8O2/c11-10-9(7-12-10)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6+ # SMILES : O=C1OC/C/1=C\c1ccccc1 # Smarts: Unknown # Reference code: VIWCOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.94661133 28.37684605 39.90054036 C 18.74757019 27.69336721 40.18925686 C 17.81397660 27.44429577 39.18943177 C 18.05152480 27.86947269 37.87851377 C 19.23317085 28.54754465 37.57454304 C 20.16863372 28.79753519 38.57461519 H 19.16335630 28.18356311 43.50713007 H 18.54154971 27.35300431 41.20289260 H 16.89256678 26.91484626 39.43111839 H 17.31667772 27.67189843 37.09853459 C 21.94836638 28.62235235 43.29532629 C 20.96457958 28.36780661 42.20952925 C 20.11110316 27.69138304 43.24841635 C 20.96302697 28.66823209 40.90075436 O 21.14749893 27.99010836 44.26026018 O 23.02003694 29.13394183 43.45786109 H 19.97213645 26.60633357 43.14460058 H 21.84660385 29.20422275 40.54144419 H 21.09176870 29.32755000 38.33640069 NAME = C32H27ClN2O3:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C32H27ClN2O3/c1-37-32(36)29-28(20-15-23-10-4-2-5-11-23)38-31(24-16-18-25(33)19-17-24)30(29)35(27-13-6-3-7-14-27)22-26-12-8-9-21-34-26/h2-14,16-19,21H,15,20,22H2,1H3 # SMILES : COC(=O)c1c(CCc2ccccc2)oc(c1N(c1ccccc1)Cc1ccccn1)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: ITOXIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.36881430 27.57467272 24.32078780 H 40.36154079 25.30687778 24.49100861 C 38.04799658 29.39050715 30.06486203 H 37.94446757 28.42649959 30.55948065 C 38.20713580 33.57782745 25.62869221 C 37.20150079 32.62858143 25.35680823 H 37.40585500 31.57004113 25.50383844 C 35.94853195 33.03038812 24.90507602 H 35.19207614 32.27082607 24.70541275 C 35.65358127 34.38104141 24.70868320 H 34.67061905 34.69052571 24.35640955 C 36.64510030 35.32511157 24.97420016 H 36.44259041 36.38649567 24.82743794 C 37.90483784 34.93871795 25.42760940 H 38.64841607 35.70641514 25.62609778 C 40.54216850 34.14441952 26.22526885 H 40.69316453 34.68198300 25.27488146 C 40.40918701 35.14784696 27.36072003 C 41.07009921 36.38046991 27.26133195 C 40.98895952 37.27877029 28.32075391 H 41.49407754 38.24341401 28.26766420 C 39.83242715 31.81654282 26.01772801 C 39.58037202 30.82582625 26.94544421 C 38.87524472 30.74151306 28.21275480 H 38.42974485 32.86032379 28.35796314 N 39.46193884 33.17520158 26.10546205 N 39.69166449 34.80747040 28.43786419 O 40.09922814 29.63855590 26.46819987 C 40.24191640 36.92624465 29.44506154 H 40.14318597 37.59877287 30.29613084 C 39.61301594 35.68246398 29.44864871 H 39.01329384 35.36616742 30.30624257 C 38.30099224 31.87905563 28.81004426 C 37.61286648 31.77507671 30.01390028 H 37.17350553 32.66018342 30.47064692 C 37.48539010 30.53276635 30.63545668 C 38.73702717 29.49863978 28.86192013 Cl 36.61661844 30.40352168 32.14031026 H 41.60268667 27.96414219 25.36429837 C 40.20329241 27.91925372 23.69343638 C 40.82491125 26.75749864 22.96261916 C 40.84223581 25.47450576 23.52522939 C 41.45767426 24.41059863 22.86440418 H 41.45581435 23.41819293 23.31568791 C 42.06917792 24.61463020 21.62631029 H 42.54716528 23.78406066 21.10724651 C 42.05918484 25.88832509 21.05431632 H 42.52896410 26.05503661 20.08468813 C 41.44289158 26.94848930 21.71904443 H 41.46370725 33.56922947 26.39476526 H 41.63173532 36.62746328 26.35955534 C 40.52058019 31.18125139 24.90875872 C 40.92883188 31.83532140 23.65974179 C 41.73572815 31.49807437 21.46165389 H 40.91041476 32.05211739 20.99754894 H 42.02652391 30.64816907 20.83708966 H 42.58489287 32.17808742 21.60359678 C 40.66551664 29.85279062 25.25103460 C 41.23701275 28.65340258 24.58966379 H 42.09334783 28.95054282 23.97362292 H 39.79479927 28.64222347 22.97468641 H 41.43355095 27.94255832 21.26753539 O 41.32235552 30.92590910 22.71602534 O 40.92001154 33.03501762 23.44926460 NAME = C31H28N2O:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C31H28N2O/c1-5-24-18(3)28-15-21-13-20(26-9-7-8-10-27(21)26)14-22-11-12-23(34-22)16-29-19(4)25(6-2)31(33-29)17-30(24)32-28/h7-17,33H,5-6H2,1-4H3/b20-14+,21-15+,22-14-,23-16-,28-15-,29-16-,30-17-,31-17- # SMILES : CCc1c2[n]c(c1C)/C=C/1\[CH]/C(=C\c3oc([CH]c4[nH]c([CH]2)c(CC)c4C)cc3)/c2c1cccc2 # Smarts: Unknown # Reference code: ITUCOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.49986242 19.43632796 22.85560502 C 29.84600126 18.72471402 29.19057738 H 29.49481506 18.75430468 30.23305525 H 28.94233653 18.84346605 28.57187733 C 31.65399886 21.98506140 23.59688455 C 30.70741177 21.10940659 22.94634849 C 30.43277472 21.09804335 21.47758715 H 29.63837739 20.38455802 21.22969533 H 31.32302516 20.80814544 20.89945885 C 30.13550070 20.30442128 23.91562490 C 29.13423838 19.20718666 23.72431660 C 29.78912343 17.82933663 23.53071710 H 30.40974610 17.56376401 24.39683540 H 29.03081550 17.04552908 23.39976690 H 30.43967488 17.82685293 22.64584823 N 31.62766156 21.67463542 24.93709013 C 30.72521980 20.66378451 25.17768871 C 30.46629156 20.11370643 26.43243281 H 29.71874097 19.32171544 26.46083164 C 31.07114023 20.47602915 27.64410743 C 30.78559992 19.86458564 28.94512564 C 30.48070887 17.35183628 28.90933894 H 31.35424803 17.18912812 29.55476658 H 29.76520153 16.53740551 29.08917783 H 30.82517081 17.28026892 27.86870880 C 31.59292686 20.51486171 29.84116343 C 31.71853516 20.27864574 31.31101814 H 31.00138999 19.52439971 31.65854431 H 32.72423413 19.92146511 31.58024267 H 31.53876784 21.19683568 31.88979580 C 32.34606345 21.50957463 29.06504902 C 33.28520726 22.38814505 29.63064577 H 33.42624772 22.29402653 30.70946496 N 32.00812699 21.45695410 27.74507221 H 32.15486989 22.07570386 25.71698643 C 34.67652223 24.94044795 24.84172243 C 34.92200130 25.47968544 23.56203725 H 35.62709477 26.27736344 23.35373728 C 34.11333139 24.81101493 22.66104449 H 34.04283625 24.96732876 21.58997459 C 33.36822023 23.85838597 23.38918472 C 32.42185625 22.94581735 22.93438572 H 32.25675793 22.99888216 21.85889883 H 30.11443252 22.08536860 21.11184572 O 33.71995465 23.94672663 24.71711616 C 34.05271902 23.35773090 28.97804852 C 35.02930398 24.26363343 29.61580873 C 35.43851750 24.40918907 30.93759254 H 35.02116533 23.78513806 31.72908712 C 36.40399293 25.37684878 31.24614946 H 36.73305383 25.50069418 32.27792156 C 35.58394766 25.08483401 28.59958752 C 36.54203262 26.04398711 28.91196994 H 36.97643328 26.68204734 28.14079015 C 36.94962738 26.18512958 30.24526328 H 37.69944468 26.93261337 30.50426795 C 34.95758800 24.69630787 27.32015686 C 35.23487734 25.26752108 26.07457967 H 35.97382271 26.06891594 26.02467547 C 34.05015782 23.65978421 27.60491571 H 33.42716211 23.14870768 26.88998440 NAME = C8H11F3O4S2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C8H11F3O4S2/c1-6(12)7(16(13)4-2-3-5-16)17(14,15)8(9,10)11/h2-5H2,1H3 # SMILES : CC(=O)[C](S(=O)(=O)C(F)(F)F)S1([O])CCCC1 # Smarts: Unknown # Reference code: VIYRUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 124, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 14.24051710 28.84285441 17.98193157 F 13.23469783 28.85499898 20.48175605 F 13.42729529 30.83248531 19.56678130 F 15.20148487 29.79482460 20.31867620 O 15.09987506 25.04209508 18.58475483 O 12.88449580 28.64029737 17.51981670 O 15.14514096 29.74988263 17.29772066 C 15.01686293 27.33940607 18.30105344 C 14.37489856 26.04668304 18.53782543 C 12.88392311 25.92419967 18.72898200 H 12.67299661 24.89243568 19.02660284 H 12.50141049 26.62214425 19.48312474 H 12.36129202 26.15424933 17.79180396 C 14.00567849 29.63093170 19.69526341 O 17.12145098 26.56583253 16.74303246 C 17.49450491 26.27442104 19.42566546 H 17.94663030 25.40050622 18.94249239 C 18.50992351 27.25171294 20.02585196 H 19.37178233 26.70238755 20.42548474 C 18.91762813 28.23904851 18.92363663 H 19.47253818 29.09699591 19.32345399 H 19.55674442 27.74936996 18.17493304 C 17.61342170 28.71265914 18.28424634 H 17.03525887 29.35720369 18.95237122 H 17.69789722 29.18405701 17.30160685 H 16.70970019 25.93182683 20.10292208 H 18.05156469 27.79813561 20.86226015 NAME = C12H13BrN2O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H13BrN2O4/c1-19-11(17)7-14-10(16)6-15-12(18)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,16)(H,15,18) # SMILES : COC(=O)CNC(=O)CNC(=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: IVOKOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 49.64060021 51.48734931 59.32133361 N 50.46839708 56.37723485 57.37731989 N 49.86278154 52.80521329 56.98232814 H 48.84977625 52.82215305 56.94783366 C 49.63439832 55.22437779 57.17023588 H 49.09245484 55.29692336 56.21224543 H 48.86340904 55.14177337 57.95588459 C 50.52123007 53.98080725 57.19035000 C 50.52812316 51.52924237 57.09664219 H 51.60541264 51.70748668 56.97654155 H 50.21720082 50.85097176 56.29046744 H 51.46009868 56.16655660 57.47132427 C 49.98667473 57.64222584 57.21701991 O 51.73604526 54.05113033 57.36833685 O 50.79482510 49.66674232 58.60034032 C 50.34713441 50.77678170 58.41321604 C 49.46334510 50.83575465 60.59950961 H 48.93695027 49.88200477 60.47433092 H 50.43611515 50.65031545 61.07012638 H 48.87045677 51.53086096 61.19942048 Br 53.85689747 62.42646886 57.92040650 C 52.68454544 60.93932776 57.71530082 C 51.45882190 61.11598152 57.07271561 H 51.17447724 62.09451106 56.69049938 C 50.60814492 60.02358912 56.93183212 H 49.63889067 60.13060561 56.44629178 C 50.97110265 58.75924257 57.41294000 C 52.20519787 58.61018601 58.06085711 H 52.50750033 57.65016976 58.48031169 C 53.06582134 59.69559689 58.21709128 H 54.01898639 59.57727847 58.72855754 NAME = C22H31NO6(2):GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C22H31NO6/c1-5-14(24)13-7-8-15-17-16-11(2)19(20-18(26-4)12(3)21(25)27-20)29-22(16,28-15)9-6-10-23(13)17/h11,13-17,24H,5-10H2,1-4H3/b20-19-/t11-,13-,14-,15+,16+,17-,22+/m0/s1 # SMILES : CC[C@@H]([C@@H]1CC[C@@H]2[C@@H]3N1CCC[C@@]1([C@@H]3[C@H](C)/C(=C\3/OC(=O)C(=C3OC)C)/O1)O2)O # Smarts: Unknown # Reference code: IWIQOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.05685329 25.88042730 36.97588298 C 26.40982064 28.21995960 37.65806432 C 26.34753893 27.92093080 36.15318254 C 27.57646441 27.16324469 35.69001295 O 27.42984237 26.82067925 34.29318433 C 28.92536299 27.90882858 35.79664523 C 29.49946097 27.35355888 37.09456885 C 29.68653727 27.55004661 34.49611430 C 28.66832908 26.73233965 33.72886643 C 28.83519852 25.99048156 32.60585881 O 27.76149053 25.34355579 32.02980521 C 30.02262016 25.69531224 31.82742177 C 29.67693676 24.88024569 30.77919177 C 28.23652438 24.65552107 30.89747575 O 27.48289273 24.00559926 30.20597144 C 30.43513584 24.21295937 29.67319850 H 29.69384799 25.36997234 36.22940750 H 25.45800241 27.31927182 35.92045362 H 30.59958182 27.42551265 37.12056905 H 30.57486876 26.93876612 34.71009309 H 29.70872967 23.70284363 29.02826955 H 30.99885263 24.91826273 29.04949075 C 29.07846641 25.08439999 38.26876238 C 28.51675446 25.86902144 39.45618623 C 29.08604704 27.29579159 39.53452804 N 28.94664996 28.05392911 38.27333879 C 30.57113207 27.36958503 39.99419831 H 30.12365941 24.79644145 38.45972933 H 28.52263604 24.14806734 38.11957024 H 28.72144784 25.32816070 40.39085058 H 27.42324420 25.92976465 39.37363756 H 28.51106508 27.86044931 40.28470997 H 26.22019572 27.29615345 38.21971174 H 30.32466267 26.05449112 41.68525672 H 30.13959003 27.77633661 42.05220610 C 30.13219424 28.81424024 33.74394016 H 25.58963467 28.91010952 37.90885939 H 26.27210387 28.85079624 35.56985049 H 28.78200155 28.99288679 35.83813450 H 30.66361157 28.55898368 32.82136550 H 30.80480244 29.41243587 34.37494394 H 29.26346775 29.43399860 33.48310247 H 27.94194126 29.75124944 37.53190275 C 27.72246569 28.86749023 38.15271528 H 30.46985136 28.99952428 39.01798403 H 27.54840100 29.26621542 39.16114482 O 31.19861553 26.20626811 32.25313718 C 32.36989396 26.00704625 31.45262617 H 33.17769621 26.51792575 31.98567344 H 32.24760669 26.45567787 30.45786001 H 32.61332071 24.94132359 31.35595786 H 31.13724325 23.45200235 30.04170761 C 30.74129820 27.05260641 41.47869896 C 32.19883927 27.10474770 41.93726263 H 31.17591162 26.63837681 39.41629934 H 32.28494467 26.88522037 43.00975827 H 32.62980833 28.09683581 41.75550500 H 32.81191358 26.36882392 41.39658847 O 31.06310184 28.68300246 39.73955838 NAME = C24H24N2O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C24H24N2O4/c1-25(17-11-7-5-8-12-17)21-15-20(24(28)30-4)22(16-19(21)23(27)29-3)26(2)18-13-9-6-10-14-18/h5-16H,1-4H3 # SMILES : COC(=O)c1cc(N(c2ccccc2)C)c(cc1N(c1ccccc1)C)C(=O)OC # Smarts: Unknown # Reference code: IWOKUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.35666262 8.59039998 18.80107544 H 13.36383452 8.62105699 19.24386312 C 13.97070735 9.98802138 21.25786657 H 13.14278040 10.45666181 20.69560323 C 14.56129002 7.83456754 17.64694199 H 13.72272864 7.28002945 17.22446125 C 15.80964205 7.79153743 17.02763649 H 15.96129998 7.20580430 16.12223158 C 13.93439688 11.83693925 17.15130523 H 14.43742331 11.03551110 16.59577976 H 12.87904142 11.59288562 17.29782548 H 14.04544673 12.78527976 16.61263518 H 13.71320745 8.94047690 21.46435623 H 14.06950716 10.51359671 22.21244576 N 15.23294272 10.07351043 20.53792288 O 16.43580926 12.66519348 17.56238803 C 16.06546271 11.18225761 20.83545454 C 15.41514449 9.32320458 19.37427628 C 16.35309150 12.21549812 19.91359131 C 15.79562536 12.29201292 18.52632627 C 16.68142468 9.25513479 18.75527064 H 17.52363253 9.79157182 19.18948792 C 16.86578599 8.50897406 17.59732210 H 17.85440420 8.48223453 17.13882782 C 16.64369522 11.26146792 22.10586279 H 16.45436225 10.46603567 22.82605370 C 17.21103357 13.25104260 20.28589285 H 17.40036748 14.04647438 19.56570153 H 20.14152224 15.57203415 20.92739894 H 19.78522311 13.99891417 20.17930937 N 18.62178748 14.43899974 21.85383234 O 17.41892043 11.84732654 24.82936937 C 17.78926847 13.33025155 21.55630056 C 18.43958518 15.18930667 23.01747836 C 17.50163837 12.29701097 22.47816409 C 18.05911283 12.22047701 23.86542464 C 17.17330492 15.25737706 23.63648390 H 16.33109699 14.72094010 23.20226671 C 16.98894372 16.00353779 24.79443251 H 16.00032555 16.03027735 25.25292690 O 19.36282909 12.57907272 23.91289052 C 19.49806697 15.92211158 23.59067914 H 20.49089518 15.89145434 23.14789173 C 19.88402279 14.52448952 21.13388856 H 20.71194989 14.05584939 21.69615191 C 19.29343967 16.67794406 24.74481261 H 20.13200111 17.23248204 25.16729343 C 18.04508764 16.72097450 25.36411805 H 17.89342989 17.30670722 26.26952327 C 19.92033344 12.67557250 25.24044978 H 19.41730483 13.47699992 25.79597430 H 20.97568866 12.91962790 25.09393069 H 19.80928517 11.72723199 25.77912036 NAME = C21H26O3Si2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C21H26O3Si2/c1-14-12-19-20(26(6,7)24-25(19,4)5)13-18(14)15(2)16-8-10-17(11-9-16)21(22)23-3/h8-13H,2H2,1,3-7H3 # SMILES : COC(=O)c1ccc(cc1)C(=C)c1cc2c(cc1C)[Si](O[Si]2(C)C)(C)C # Smarts: Unknown # Reference code: IYIGED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.72887003 59.01701661 61.24906910 C 45.12388834 59.19593427 61.08286334 C 45.98857895 58.25846559 61.65863633 C 45.68225414 60.34331312 60.28416879 H 45.14623111 60.47297932 59.33411779 C 42.74998830 59.97514817 60.66012903 C 41.85067273 59.55440106 59.75030492 H 41.08130972 60.21649919 59.35371775 H 41.85755056 58.52609044 59.39142528 C 42.82508618 55.87067782 65.17411943 H 42.67692677 54.97079325 65.78690457 H 41.83666249 56.30685747 64.97052801 H 43.40231025 56.59677144 65.76154683 C 42.73600669 54.18643788 62.59995820 H 43.26034610 53.92271703 61.67209296 H 41.74491817 54.57886713 62.33079027 H 42.58766065 53.26873174 63.18566148 C 45.51947807 57.16519373 62.39586040 C 44.12535714 56.98911182 62.55683904 C 43.25411757 57.91752532 61.97783627 H 42.17259701 57.81344711 62.09410571 O 45.25584203 54.90238000 63.88413129 Si 43.70777145 55.45807946 63.57387332 Si 46.51219281 55.80664949 63.24791659 H 45.59618922 61.29583211 60.82757761 C 42.76795790 61.37330446 61.15223063 C 42.42034906 62.45373502 60.32126296 H 42.17254095 62.26768572 59.27645989 C 42.42284209 63.75489141 60.80438087 H 42.16169307 64.59331106 60.15989685 C 42.78088964 64.01866501 62.13447638 C 43.14141956 62.95104143 62.96879413 H 43.42370594 63.14656790 64.00126937 C 43.14036435 61.64951804 62.47983140 H 43.42560047 60.82604852 63.13414072 C 42.77093671 65.43355917 62.59345771 C 43.14712460 66.89743702 64.40703763 H 43.85108362 67.52083056 63.84162792 H 43.46063438 66.81323502 65.45131197 H 42.14652044 67.34247573 64.33910584 O 43.13965096 65.55066021 63.89905132 O 42.47024004 66.38739421 61.89858254 H 48.29505092 55.39324506 61.56744239 H 47.06346588 58.39667375 61.50976396 H 46.74362805 60.18063139 60.06096791 C 47.60807590 56.46228873 64.61882732 H 47.02169868 57.04437690 65.34183407 H 48.39104127 57.11702353 64.21028883 H 48.10163178 55.64078808 65.15622698 C 47.51498743 54.78130153 62.04246981 H 48.00827902 53.94261842 62.55288905 NAME = C24H26N2O6:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C24H26N2O6/c27-13-4-3-12-8-19(28)30-23(12,10-13)18-6-5-15-21-14-9-20(29)31-24(14)11-16(22(21)32-26(15)18)25-7-1-2-17(24)25/h3-4,8-9,13,15-18,21-22,27H,1-2,5-7,10-11H2/t13-,15-,16+,17-,18-,21-,22-,23+,24+/m1/s1 # SMILES : O[C@@H]1C=CC2=CC(=O)O[C@]2(C1)[C@H]1CC[C@H]2N1O[C@H]1[C@@H]2C2=CC(=O)O[C@]32C[C@@H]1N1CCC[C@H]31 # Smarts: Unknown # Reference code: IYIXAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.88860160 64.70045805 54.09327183 H 58.59294177 64.43613715 53.06951664 H 58.06899019 65.24234640 54.57700321 O 58.39184939 62.36989287 54.87475506 C 57.98680947 62.10800128 56.18657098 C 58.68924022 63.06133466 57.06845755 H 58.52995887 63.06973759 58.14223407 H 57.77721515 68.88744148 56.42603378 O 58.32656265 69.09879764 59.15038728 H 58.47400752 71.07644007 55.09192146 C 58.31908690 69.76918716 56.79176401 H 57.56483684 70.49537324 57.12552793 O 58.09850593 69.83960142 61.29034226 C 58.63426580 69.94849804 60.21291807 O 59.47722810 66.92267520 55.86805839 H 59.59049398 68.55999718 55.07730899 N 61.24882926 64.41441834 53.80454683 C 60.68386204 63.09134169 54.21437987 H 61.34143720 62.60895953 54.95613059 C 60.62255763 62.23841458 52.94194789 H 60.73301472 61.16881461 53.15234930 H 59.66004028 62.37350861 52.42739901 C 61.76532617 62.82891194 52.10434498 H 62.73566030 62.44978845 52.45715893 H 61.68368928 62.59543351 51.03587146 C 61.64755672 64.32903027 52.38315583 H 62.58729692 64.87235438 52.21101588 H 60.87900700 64.77627644 51.72299509 C 60.23178930 65.44017453 54.11417099 H 60.28982032 66.26331683 53.39011025 C 59.32176204 63.44939585 54.87538574 C 59.48349629 63.84064144 56.32139277 C 60.44416854 64.94236191 56.65174574 H 61.43900688 64.49006208 56.78965600 C 60.51930389 65.99014870 55.52067561 H 61.50722565 66.48265277 55.52144190 N 59.40907652 67.02389486 57.32772341 C 60.14354373 68.22981400 57.78490353 H 60.85982942 68.54348694 57.00563691 C 60.91837521 67.76325194 59.02412340 H 61.77569433 68.41132327 59.23738214 H 60.26443679 67.76532064 59.90590340 C 61.31927670 66.33345734 58.65683800 H 61.54831621 65.70964738 59.52935984 H 62.21241887 66.34030842 58.01246040 C 60.10398295 65.81242726 57.87269946 H 59.39837783 65.29902778 58.53908064 O 59.62633986 69.45508304 54.67672830 C 59.14687549 70.39874434 55.64683685 C 59.16503361 69.41795646 58.02252645 C 59.63712023 70.91829356 59.73808893 C 59.91319825 70.66072798 58.44423213 C 60.65099489 71.38068812 57.43223438 H 61.44718446 72.06450928 57.73094328 C 60.30877207 71.23688978 56.13525466 H 60.85977008 71.77013730 55.35865349 H 59.99354598 71.73569824 60.35745638 NAME = C9H6N2O2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H # SMILES : O=N(=O)c1cccc2c1nccc2 # Smarts: Unknown # Reference code: UPAJIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.64119002 35.23278695 27.87791389 N 13.51822092 37.34586233 27.74346588 C 15.94086784 37.27047141 28.16644600 N 13.33946587 34.57116188 27.62874205 C 15.76448736 34.46087618 28.05299753 H 15.69282973 33.37515214 28.00869818 C 15.95951839 38.68648303 28.21171572 C 13.59109824 38.66295838 27.79505377 H 12.65203529 39.20239620 27.64621907 O 13.04367369 34.35549355 26.45690248 C 14.78827675 39.38377813 28.02643234 H 14.76713751 40.47244432 28.05488535 O 12.67081963 34.27628168 28.61534731 C 17.09441720 36.46665257 28.34523137 H 18.05399737 36.95190670 28.52760610 H 16.90266575 39.20411727 28.39279091 C 17.00580249 35.09231553 28.28926848 H 17.89460350 34.47807009 28.42710100 NAME = C22H21BrF3NO3:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H21BrF3NO3/c1-20(2,3)29-19(28)21(13-17(27-30-21)14-7-5-4-6-8-14)18(22(24,25)26)15-9-11-16(23)12-10-15/h4-12,18H,13H2,1-3H3/t18-,21+/m0/s1 # SMILES : Brc1ccc(cc1)[C@@H]([C@@]1(ON=C(C1)c1ccccc1)C(=O)OC(C)(C)C)C(F)(F)F # Smarts: Unknown # Reference code: IYIYUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.29185649 40.96572526 43.27602984 H 41.26136721 39.19421565 43.16909503 H 41.43670400 40.16349083 41.68762362 H 42.26593086 46.55966556 38.50402740 H 40.72530129 48.50644976 38.53340618 C 42.13093127 46.20791794 40.62803324 C 41.82014728 46.89576367 39.43874711 C 40.95692146 47.98392352 39.46151082 C 40.38406319 48.41052136 40.66521190 C 40.68346742 47.73591549 41.84789888 C 41.54933173 46.64245321 41.83107432 H 42.52969038 43.75344699 42.26634921 H 39.70743532 49.26466115 40.67754371 H 40.24276164 48.06056556 42.79031328 H 41.77576046 46.12765016 42.76462810 F 47.24709272 42.85032457 39.92626706 F 47.95443203 42.26183447 41.90394971 F 46.37615827 41.11524285 40.91828079 O 43.17940581 41.28064323 40.33197649 O 43.82809049 41.35164675 42.52899807 C 46.84298618 42.37798374 41.12419533 C 43.73683786 41.80888690 41.26321142 C 43.22939661 40.04451175 42.92838902 C 43.60197138 39.95891442 44.40720065 C 43.88097615 38.91396698 42.13213902 H 45.69364872 42.78143825 42.82152944 H 44.69202313 39.96915011 44.53442487 H 43.21361936 39.02775162 44.83899719 H 43.17682631 40.80223175 44.96663760 H 43.53848645 37.94938706 42.53035859 H 44.97321719 38.95422946 42.22913920 H 43.61916641 38.96454872 41.07073505 Br 47.82125475 49.03421042 42.96602319 O 44.47026170 43.60096271 39.79442826 N 43.64139471 44.68639612 39.53728704 C 44.38698019 43.21668334 41.19630025 C 43.04528604 45.06782674 40.61764933 C 43.40955076 44.23801485 41.82179370 C 45.80581549 43.26133959 41.83947160 C 46.33167850 44.66590856 42.06979704 C 46.57667979 45.08690097 43.38304419 C 47.02163244 46.37836993 43.66215728 C 47.22286213 47.26218526 42.60460342 C 46.99345507 46.87014266 41.28688291 C 46.55243435 45.57448881 41.02428328 H 43.88436437 44.84565457 42.60483794 H 46.41878684 44.39168877 44.20897891 H 47.20843857 46.69106415 44.68752688 H 47.15564607 47.56929091 40.46901096 H 46.37233823 45.27648423 39.99403102 NAME = C24H28O4S:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C24H28O4S/c1-15-13-19(27-4)22-18(23(15)28-5)14-16-11-12-20(21(16)24(22,2)3)29(25,26)17-9-7-6-8-10-17/h6-11,13,20-21H,12,14H2,1-5H3/t20-,21-/m0/s1 # SMILES : COc1cc(C)c(c2c1C(C)(C)[C@H]1C(=CC[C@@H]1S(=O)(=O)c1ccccc1)C2)OC # Smarts: Unknown # Reference code: IZUWIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.80564627 28.46636870 22.29093324 S 25.41048158 27.57470833 23.37441205 O 24.23877049 26.72081066 23.23045784 C 25.22342457 28.60672237 24.87366927 H 26.20030939 29.09684208 24.96478606 C 24.81611655 27.77816680 26.11758402 H 24.92889347 26.69783716 25.92349836 C 25.61692074 28.06192396 27.43483970 O 26.73269686 27.79891772 30.03486920 O 21.48549432 26.14201120 29.49764664 C 24.83983854 27.45360768 28.62825282 C 25.45407457 27.31256809 29.90205443 C 24.77851331 26.74568415 30.98210127 H 25.27261423 26.65285416 31.94699464 C 23.45668797 26.30637034 30.87034280 C 22.82918604 26.47575119 29.63687037 C 23.48724339 27.06591502 28.53910077 C 22.63869147 27.31755381 27.30616329 H 21.69516899 27.79176455 27.60740417 H 22.35053402 26.34987934 26.85487723 C 23.36707330 28.11266503 26.29109218 C 22.97160118 29.12750114 25.51631400 H 21.97357243 29.56513457 25.51397771 C 24.07370241 29.62090142 24.62025311 H 23.78177711 29.65743903 23.55961627 H 24.39884506 30.64156860 24.87860625 C 27.00242290 27.40551224 27.24446580 H 26.91094429 26.31279810 27.18316993 H 27.69399187 27.64904029 28.05304700 C 25.77034208 29.58081112 27.67315391 H 26.39101716 30.04910249 26.89601196 H 24.79134948 30.07721901 27.68132507 H 26.25733473 29.76752356 28.63654994 C 27.37579380 27.68944945 31.29594337 H 27.48887343 26.63871173 31.60821449 H 28.36796208 28.13275834 31.16001275 H 26.83609066 28.24463404 32.08015787 C 22.73914357 25.70844812 32.04907934 H 22.81199819 24.60989547 32.05306140 H 23.17079745 26.06584564 32.99228653 H 21.67259967 25.96347533 32.03139359 C 21.25171181 24.77893204 29.13603622 H 20.16869041 24.67170320 29.00697563 H 21.75743944 24.51854774 28.19181324 H 25.56850292 24.84648484 24.27468961 H 27.51975433 23.40446669 24.89779110 H 27.45184459 27.74941242 26.30363359 C 26.81214510 26.52334514 23.75871470 C 28.10562007 27.03282951 23.62375770 H 28.25209409 28.04218547 23.24105514 C 29.19081359 26.22807485 23.96701905 H 30.20481799 26.61366250 23.86446136 C 28.97833582 24.92845356 24.43447333 H 29.82957975 24.30319765 24.70330395 C 27.68168085 24.42334303 24.54685579 C 26.58865380 25.22161990 24.20878203 NAME = C20H34O4(2):GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C20H34O4/c1-11(2)14-9-8-12(3)10-15(14)23-19-13(4)16(18(22)24-19)17(21)20(5,6)7/h11-12,14-15,17,19,21H,8-10H2,1-7H3/t12-,14+,15-,17-,19-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)O[C@@H]1OC(=O)C(=C1C)[C@H](C(C)(C)C)O)C(C)C # Smarts: Unknown # Reference code: JACXUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.71237501 23.38979148 23.58075127 H 22.92987971 22.95611940 23.27076170 H 21.92904404 20.75163946 23.84660472 H 25.00822414 23.80181269 22.84284833 H 26.00769111 22.38740290 23.23895927 C 20.14713153 20.19948188 25.87802271 H 20.80468208 22.19980979 26.29445887 H 19.87054601 19.96641924 26.91601244 H 19.23335741 20.50374980 25.34878790 H 20.50705759 19.26959021 25.41247780 C 23.57691131 21.95134975 26.51636033 C 23.95186005 22.31670001 25.07565615 C 22.67801451 22.73117438 24.31667945 C 21.58540198 21.66069586 24.37104631 C 21.21526888 21.29242164 25.81390422 C 22.48235312 20.88713297 26.58104571 C 25.10989215 23.34589874 24.99086407 O 24.77160181 21.44128505 27.17726683 C 24.91206770 21.80576661 28.50460385 O 25.29844497 23.20450039 28.63281260 C 26.52410188 23.26437813 29.23932385 C 26.96559875 21.89190177 29.59547746 C 26.04044489 21.02673042 29.13873009 C 26.01131105 19.54188037 29.14778038 C 28.28089597 21.64580861 30.28988913 C 28.18791472 21.62081326 31.86029604 C 27.24776695 20.48940994 32.30510882 C 27.68181246 22.95902882 32.42089723 H 23.25016634 22.86186238 27.04690700 H 24.32688163 21.38376061 24.61450120 H 22.28317084 23.66750636 24.74399684 H 22.23409210 20.67097120 27.63287549 H 22.88870061 19.95388175 26.15539734 H 25.89278396 22.96765550 25.66556415 H 23.95948905 21.70947056 29.06130320 H 26.97651862 19.11395631 29.43873877 H 25.25237975 19.16839982 29.85311650 H 25.73461670 19.16814553 28.15215746 H 27.24934797 20.40719336 33.40089912 H 26.21037407 20.66829912 31.99093259 H 27.56581640 19.51604774 31.90344188 H 27.70792991 22.93964053 33.51945640 H 28.30375948 23.79965074 32.08788975 H 26.64559468 23.16648873 32.12021606 H 26.60824786 24.02537918 23.56185666 C 24.73744046 24.75506985 25.46972007 O 27.10504460 24.31905143 29.41234576 H 25.63091823 25.39345888 25.49225602 H 24.00897533 25.23709030 24.80178376 H 24.32444535 24.75462931 26.48669691 O 29.26554184 22.56171155 29.81448920 C 29.60308389 21.34013614 32.39284801 H 28.82515570 23.43289527 29.73111845 H 28.64308662 20.64609832 29.99440289 H 29.59808120 21.30647097 33.49130838 H 30.30587137 22.11729792 32.07093962 H 29.98064868 20.37318372 32.02835083 NAME = C20H23F3O5:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C20H23F3O5/c1-5-12(2)16(15-13(3)11-27-17(15)24)28-18(25)19(26-4,20(21,22)23)14-9-7-6-8-10-14/h6-10,12,16H,5,11H2,1-4H3/t12-,16-,19-/m0/s1 # SMILES : CC[C@@H]([C@@H](C1=C(C)COC1=O)OC(=O)[C@](C(F)(F)F)(c1ccccc1)OC)C # Smarts: Unknown # Reference code: JACYOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.97720518 21.30057278 14.01761014 H 7.50194224 21.72390963 15.66798079 H 9.11425534 21.05322949 15.35361500 H 12.15573179 20.77292662 10.68250268 C 10.91524346 25.81025107 16.72136897 C 10.76049948 27.10540125 17.06398058 C 9.90601784 28.16180542 16.46061091 C 10.26967174 25.06628638 15.59373384 C 9.52944930 23.77704168 15.98284997 C 8.48947984 24.08606835 17.06591335 C 8.90703241 23.13199084 14.73027540 O 11.31806598 24.67794476 14.64614453 C 11.65986176 25.58365427 13.71663951 O 11.18876342 26.69501881 13.59880853 C 12.70865668 24.93703699 12.76450754 C 13.41005767 26.03784122 11.89255090 F 12.57376235 26.64213791 11.02178842 F 14.40765622 25.47123799 11.17317266 C 11.94702318 23.95982841 11.85782396 C 12.45550714 22.67642927 11.63954751 C 11.75001134 21.77119538 10.84624382 C 10.53323287 22.13557965 10.26976035 C 10.02432311 23.41671689 10.48716430 C 10.72634509 24.32610210 11.27641256 H 10.46519698 29.10283004 16.36009072 H 9.54256905 27.87606726 15.46819505 H 9.03909198 28.37342665 17.10563480 H 9.58283055 25.74255322 15.06338098 H 10.28082359 23.08767581 16.39930240 H 7.94930489 23.17782246 17.35818250 H 7.74573024 24.81496538 16.70799469 H 8.95296085 24.49419720 17.97321123 H 8.11393222 23.79543029 14.34285795 H 9.67189383 23.07615030 13.94361763 H 13.39689959 22.39094016 12.10139945 H 9.98233257 21.42416641 9.65475026 H 9.07388640 23.71234194 10.04344356 H 10.31661752 25.32214461 11.44056358 H 11.07187071 27.70645334 19.13113202 O 12.31496064 26.15827597 18.54196347 C 11.90087823 25.18741085 17.64061513 O 12.33260027 24.05966663 17.67927433 C 11.64216376 27.38399836 18.24393314 F 13.97155082 27.01203475 12.65634555 O 13.67382063 24.19209698 13.46679301 C 14.39086916 24.83476073 14.52898480 H 12.39250778 28.16168610 18.02379005 H 14.73868632 24.02644659 15.17994401 H 15.24948443 25.40375695 14.14590490 H 13.74758249 25.50195769 15.12040964 NAME = C8H9NO2S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H9NO2S/c10-12(11)6-8-4-2-1-3-7(8)5-9-12/h1-4,9H,5-6H2 # SMILES : O=S1(=O)NCc2c(C1)cccc2 # Smarts: Unknown # Reference code: VOBWOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 6.06681263 25.26441181 14.44985835 O 4.91593410 26.10250779 14.70407860 O 6.04324342 24.20508173 13.46466735 N 6.49233531 24.56349536 15.90151070 C 7.75860045 23.82139178 15.85749252 C 10.23757868 24.11588772 15.62994080 C 9.97829295 26.29947545 13.94914915 C 8.82322453 25.69710864 14.46842527 C 8.95444379 24.58480916 15.31730328 H 7.43608257 26.56392282 13.03805618 H 7.30968329 27.24432973 14.67616317 H 7.58568184 22.92952855 15.23663717 H 9.87307332 27.15846629 13.28424645 H 6.43112208 25.25288033 16.65207998 H 7.96395137 23.46181528 16.87461745 C 11.37837027 24.72492583 15.11674803 C 11.24696478 25.82448948 14.26657881 H 10.33734181 23.25064657 16.28834252 H 12.36545313 24.34405899 15.37748098 H 12.12961853 26.31048264 13.85201666 NAME = C24H31NO4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H31NO4/c1-13-11-23-18-14-6-7-15(26)19(18)29-20(23)24(28-5)9-8-22(23,17(10-14)25(13)4)12-16(24)21(2,3)27/h6-9,13,16-17,20,26-27H,10-12H2,1-5H3/t13-,16+,17+,20+,22+,23-,24+/m0/s1 # SMILES : CO[C@]12C=C[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N([C@H](C1)C)C)ccc2O # Smarts: Unknown # Reference code: JAGMUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.02204122 21.18877681 20.20231552 C 18.10874538 21.37328153 21.47062692 H 18.75687912 20.21557770 19.75810090 H 17.83592901 20.37996542 21.86111838 H 17.61200723 22.64820214 17.49732337 C 18.26338464 22.20857493 23.91646515 C 18.75166361 22.15028537 22.60014810 C 19.12964748 23.57591744 19.41651299 C 17.61245506 21.96151691 18.35613558 C 18.05965184 24.40348958 20.16490909 N 18.81664610 22.16738154 19.13272671 H 17.15739347 21.82342478 21.14784533 H 19.22600463 24.04316750 18.42076172 H 16.66008690 22.12026193 18.90540050 H 18.33093800 25.46737910 20.11526566 H 17.97008426 24.13538362 21.22342163 H 17.07284842 24.29940317 19.69447307 H 17.26762083 21.82783829 24.14780736 C 23.84848888 20.08258829 17.76399526 H 22.93504377 19.54901258 17.47499221 H 24.70923389 19.54451029 17.34701619 H 23.82967719 21.08630448 17.31907605 C 22.97785566 21.32333474 21.45167313 C 22.95865713 21.15237031 19.87511808 C 21.50496861 20.86029103 19.41476336 C 20.52338969 21.15893079 20.57219160 C 20.88927058 20.15646201 21.63841344 C 22.15066748 20.23048007 22.07828724 C 24.02013540 20.16991747 19.28477563 C 23.97369543 18.76339225 19.90277093 C 24.63330006 21.15292439 23.25674167 O 24.34668446 21.39572499 21.87804863 O 25.33368231 20.72949176 19.46141189 H 21.39070436 19.80466477 19.13156752 H 21.24903654 21.45460457 18.53021112 H 22.56405167 19.55491848 22.82300783 H 20.17940182 19.41044443 21.99613368 H 25.65014729 21.52751294 23.42056272 H 24.61550085 20.07692554 23.49422478 H 23.94013134 21.68799321 23.91864844 H 22.97884629 18.30382224 19.82615124 H 24.25436298 18.78810389 20.96301811 H 24.69412229 18.12087245 19.38045127 H 25.37661362 20.98901429 20.40289111 C 19.05534321 22.70256997 24.95895262 C 20.38962141 23.08137402 24.74990825 C 20.85984535 23.01841175 23.44062933 C 22.26684343 22.69318584 21.66152807 C 20.02248173 22.66958654 22.39900899 C 20.81885740 22.58230621 21.13104629 C 20.51627064 23.66885366 20.07880687 O 22.18123226 23.13350630 23.06632085 O 21.18447878 23.42372871 25.81458118 H 18.66921865 22.73296946 25.97759613 H 22.86283792 23.46195474 21.15237810 H 23.26297556 22.13192584 19.46882499 H 20.63211297 24.65663644 20.54750344 H 21.28653435 23.60125879 19.29691764 H 22.06648288 23.64008667 25.46925257 NAME = C23H31NO6Si:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C23H31NO6Si/c1-23(2,3)31(4,5)29-13-17-18-10-15-11-19-20(28-14-27-19)12-16(15)24(17)21(25)8-6-7-9-22(26)30-18/h6,8,11-12,17-18H,7,9-10,13-14H2,1-5H3/b8-6-/t17-,18+/m1/s1 # SMILES : O=C1CC/C=C/C(=O)N2[C@@H]([C@@H](O1)Cc1cc3OCOc3cc21)CO[Si](C(C)(C)C)(C)C # Smarts: Unknown # Reference code: JALPOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.61828596 46.51052628 31.08237973 O 22.55326615 45.63041578 33.37794467 O 21.53433091 47.55010513 34.05709822 H 22.29391478 43.31063945 34.21103050 H 22.05128536 45.66101617 35.40013053 C 22.11334455 47.25705511 31.71950857 H 21.59202746 48.21440104 31.60377250 C 21.99488164 46.85539393 33.17243762 C 21.21158753 48.02247096 37.84987214 H 20.76510757 47.21418062 38.44380680 H 20.86369251 47.92185929 36.81257403 H 20.84012849 48.97898292 38.24212918 O 26.38917932 40.12973930 34.45109767 C 27.73152109 40.21035626 33.93983682 H 28.39552904 39.60190489 34.56632013 H 27.74124835 39.87057636 32.88751235 C 23.60589379 47.37116272 31.30767109 H 24.04421203 46.36750078 31.25047138 Si 23.08114534 47.94239215 37.88520992 O 28.14589992 41.58379250 34.00068359 O 26.51598904 45.90011716 32.36282496 O 23.45353047 46.37252381 37.40749978 N 25.24231732 45.55089102 34.25043397 C 25.92182972 41.42470407 34.40621191 C 26.97430695 42.29756712 34.13309126 C 26.80013051 43.66042131 34.08056754 H 27.62194471 44.33606876 33.86928368 C 25.49057628 44.14526595 34.29630229 C 24.42161048 43.27841943 34.57907096 C 24.64740843 41.88694384 34.64497768 H 23.83251235 41.20229461 34.87767630 C 23.02892350 43.79209634 34.87238234 H 22.75119453 43.49856393 35.89762294 C 22.86491321 45.29902270 34.76343414 C 24.16462748 46.03764643 35.11018748 H 24.01187470 47.09329261 34.86513912 C 24.53784495 45.95715953 36.60072121 H 24.79761513 44.92600663 36.88520221 H 25.44260921 46.57033140 36.75656167 C 25.73311869 46.32860906 33.20571408 C 25.27771464 47.76366005 33.15358201 H 25.77125182 48.45741717 33.83942133 C 24.39242855 48.22602693 32.26020094 H 24.17802306 49.29833699 32.25247925 C 23.80215210 49.20202563 36.68250348 H 23.33068968 49.10269653 35.69527664 H 24.89018960 49.10909789 36.56185987 H 23.59892086 50.22023596 37.04247484 C 23.78406556 48.19939163 39.64728216 C 23.14478006 47.17200774 40.60069642 H 23.57986377 47.26339282 41.61020774 H 23.31156065 46.14047862 40.25983485 H 22.06025139 47.32182449 40.69932244 C 25.31007162 47.98917738 39.62884532 H 25.57851239 46.96956396 39.31772856 H 25.73015576 48.14083986 40.63752285 H 25.82055963 48.69492821 38.95733330 C 23.46793835 49.62332211 40.14086120 H 23.83988927 49.76288247 41.16991314 H 22.38723844 49.82609969 40.15804478 H 23.94437212 50.39423179 39.51838899 NAME = C8H7BrO(2):GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 # SMILES : BrCC(=O)c1ccccc1 # Smarts: Unknown # Reference code: URELEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.14694894 38.32106170 41.70281157 C 39.42454989 38.65024309 40.42956901 C 39.19143372 37.60203538 39.52431300 H 39.54438426 36.60620319 39.78929070 C 38.52775792 37.83950223 38.32569800 H 38.35189994 37.01915680 37.63009329 H 37.56621336 39.31515074 37.07349445 Br 41.32360659 38.96144732 44.28570441 C 40.38478855 39.48259617 42.66856352 H 39.43211774 39.92411500 42.98461609 H 40.98731713 40.26483804 42.19160629 C 38.08646148 39.12885711 38.01302925 C 38.31230249 40.17852484 38.90493768 H 37.96920529 41.18429760 38.66380309 C 38.97749400 39.94216759 40.10706560 H 39.14357134 40.77530021 40.78908808 NAME = C28H26P2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C28H26P2/c1-24(22-29(25-14-6-2-7-15-25)26-16-8-3-9-17-26)23-30(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21H,1,22-23H2 # SMILES : C=C(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: JASBOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.16403584 34.19687156 49.46046268 C 31.21921808 35.75292694 50.95378518 C 29.94955238 36.29268774 51.22694972 C 30.48185134 33.31207948 49.67414464 C 30.26338883 32.77988805 50.95369864 C 29.60130986 31.56243065 51.10919480 C 29.15480229 30.85614799 49.98916133 C 29.36902807 31.37570669 48.71214233 C 30.02251572 32.59927340 48.55706956 H 33.27563881 33.58781144 50.36753498 H 33.17455496 35.07126150 46.91968577 H 33.25532365 31.49655911 49.12589922 H 33.75744199 35.57193118 44.75623443 H 29.13816875 36.14163206 50.51256183 H 28.63704306 29.90492828 50.11344811 H 29.02185033 30.83107956 47.83383810 H 30.18266866 33.00905766 47.55905647 C 32.24992054 35.97321494 51.87860948 C 32.01619516 36.70651821 53.04512709 C 30.74872889 37.22271465 53.31081665 C 29.71281534 37.00981694 52.39673831 H 32.83155148 36.86845918 53.75075252 H 28.71865337 37.41201720 52.59288657 H 30.60963318 33.32286424 51.83365304 H 29.43410061 31.16173217 52.10953739 H 30.56762753 37.79166934 54.22260094 P 35.59612779 34.87188235 47.10666749 C 33.84033989 34.19686691 46.99691062 C 33.50218725 33.40525406 48.22868788 C 33.50218405 32.06366942 48.22868918 C 35.78515644 35.75292419 45.50358916 C 34.75445338 35.97321220 44.57876534 C 34.98817758 36.70651775 43.41224886 C 36.25564309 37.22271699 43.14656044 C 37.29155724 37.00981832 44.06063764 C 37.05482153 36.29268626 45.23042470 C 36.52251972 33.31207498 46.78322989 C 36.74098606 32.77988649 45.50367532 C 37.40306623 31.56242984 45.34817827 C 37.84957261 30.85614613 46.46821153 C 37.63534746 31.37570431 47.74523092 C 36.98186010 32.59927104 47.90030458 H 33.72873727 33.58780375 46.08984048 H 33.82982071 35.07126664 49.53768457 H 33.74905308 31.49655669 47.33148315 H 34.17282069 36.86845922 42.70662427 H 38.28571859 37.41202036 43.86448980 H 37.86620566 36.14163102 45.94481223 H 36.39474121 33.32286328 44.62372151 H 37.57027542 31.16173177 44.34783554 H 38.36733319 29.90492711 46.34392437 H 37.98252550 30.83107676 48.62353480 H 36.82170697 33.00905451 48.89831800 H 33.24693266 35.57193560 51.70114039 H 36.43674316 37.79167330 42.23477694 NAME = C30H28Si2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C30H28Si2/c1-31(2,3)25-15-23-20-12-14-22-29-21(13-11-19-17-9-7-8-10-18(17)27(19)29)30(22)28(20)24(23)16-26(25)32(4,5)6/h7-16H,1-6H3 # SMILES : C[Si](c1cc2c(cc1[Si](C)(C)C)c1c2c2c(cc1)c1c2ccc2c1c1c2cccc1)(C)C # Smarts: Unknown # Reference code: JAZKUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.14657709 37.25780978 32.31101694 C 21.46732509 39.66363124 35.43595537 C 20.19657762 39.09692118 35.00296041 C 20.04596017 38.26013838 33.92639106 C 20.78634935 40.37083931 36.54926889 C 19.51510879 39.80444678 36.11627673 C 18.40339640 40.13170252 36.83077225 C 18.56364991 41.01798572 37.96861393 C 19.75973505 41.55099342 38.37677741 C 20.93742293 41.20822569 37.62494971 C 16.93642995 40.05823127 37.10063757 C 17.09103318 40.92956560 38.22000788 C 16.02261942 41.31585886 39.00029579 C 14.76313378 40.79327179 38.62044674 C 14.61364199 39.94146703 37.52576016 C 15.71342828 39.54686997 36.72658408 H 19.07585531 37.85800009 33.63635062 H 19.83605338 42.21350855 39.23823716 H 16.11897451 41.97989852 39.85850219 H 13.88052929 41.06365640 39.20024525 H 13.61877386 39.56984427 37.28026933 H 15.58017337 38.88102764 35.87480842 H 29.29013078 36.14532677 31.98209449 H 27.77693981 35.76176529 32.83104537 H 26.21530932 36.40118817 30.39291538 Si 27.63074995 37.99475065 31.76247781 C 26.26222632 38.68707021 32.90259601 C 24.96923913 38.17964258 32.56022153 C 23.89291890 38.54837591 33.33175943 C 22.41943072 38.45312001 33.58104561 C 28.50281042 36.56150450 32.62699405 C 28.86512845 39.27439231 31.12460585 C 26.84290064 37.28065983 30.19717634 H 24.84458310 37.51831010 31.70428319 H 28.47612221 41.68154704 32.49863856 H 29.51059020 39.72043347 31.88715837 H 29.51682114 38.78078044 30.38866621 H 28.33772600 40.08699598 30.60612007 H 27.64969137 36.95852160 29.52280975 H 26.23831734 38.02362532 29.65922527 Si 28.00410357 40.41945518 34.63527302 C 26.41465690 39.55121538 34.02596421 C 24.04553290 39.41319701 34.44492786 C 25.27179077 39.91661765 34.80495540 C 22.57924912 39.33857026 34.72043815 C 29.52607093 39.30899505 34.77147415 C 27.73213296 41.06227108 36.39428527 C 28.34602894 41.93058373 33.55742559 H 25.37532124 40.57693292 35.66444662 H 21.90772951 41.60972143 37.91514013 H 30.33014642 39.89142613 35.24497567 H 29.91253812 38.92874720 33.82111910 H 29.31404122 38.44922388 35.42197446 H 26.97969867 41.86000772 36.45021979 H 27.44054509 40.26285531 37.08918374 H 28.68036051 41.48625815 36.75552779 H 27.50403875 42.63282827 33.63437535 H 29.25142018 42.45107492 33.90149453 H 28.95831285 36.84887254 33.58078676 NAME = C13H17NO3(3):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H17NO3/c1-9(2)12(15)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 # SMILES : CC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C # Smarts: Unknown # Reference code: JEHXOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 75.03842929 68.50318276 67.49648448 O 75.14935216 73.37703956 70.10933006 C 75.96147143 69.97554977 68.22062165 C 75.95867292 71.49562905 68.21764873 H 74.93933210 71.86029869 68.40668496 C 76.43782845 72.00263789 66.81904918 H 75.65470160 71.76403943 66.08535350 C 76.29968817 72.94481942 70.16716329 C 76.07242867 75.79792592 67.03127451 H 75.28158889 76.53162090 67.18640265 C 75.75654049 74.44086436 67.00125974 H 74.72255110 74.12801617 67.14873119 O 76.79391794 69.27837570 68.76196685 N 76.76909597 71.99571124 69.29834262 H 77.68828538 71.59177987 69.43567851 H 77.33587408 71.43899046 66.52507962 C 77.31276087 73.50148986 71.16965971 H 76.71630645 73.69524468 72.07375919 C 77.81579079 74.85296750 70.62856705 H 78.46298663 75.34536554 71.36725994 H 76.97520220 75.51972174 70.40262074 H 78.39287113 74.71489010 69.70360647 C 78.47195292 72.56785893 71.53278283 H 79.06660502 73.00762968 72.34478468 H 79.16443627 72.41838565 70.68938901 H 78.12230602 71.58379323 71.87344089 C 76.75719664 73.47740228 66.81522267 C 78.07956753 73.90988811 66.65881475 H 78.86985095 73.17051936 66.51641143 C 78.39954360 75.26850306 66.68194990 H 79.43536395 75.58418586 66.55604917 C 77.39485392 76.21729037 66.87149482 H 77.64003102 77.27892662 66.89649086 NAME = F3N3S3:GW5000.v0 # Number of atoms: 9 # Common name: Unknown # InChI=1S/F3N3S3/c1-7-4-8(2)6-9(3)5-7 # SMILES : F[S@@]1[N][S@](F)[N][S@@]([N]1)F # Smarts: Unknown # Reference code: VABHUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 9.56390986 15.95446420 20.39673927 N 8.70280028 17.48288328 22.24637836 S 9.20051491 19.00276836 22.03816936 F 9.03503791 19.20573259 20.39672548 N 11.22201840 16.52809485 22.24643911 S 11.85658393 17.99620666 22.03820705 F 12.11497515 18.03803428 20.39673576 N 10.78923388 19.18721390 22.24643111 NAME = C24H34N2O7:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C24H34N2O7/c1-15(19(27)18-14-32-24(5,6)26(18)22(30)33-23(2,3)4)20(28)25-17(13-31-21(25)29)12-16-10-8-7-9-11-16/h7-11,15,17-19,27H,12-14H2,1-6H3/t15-,17+,18-,19+/m0/s1 # SMILES : O[C@@H]([C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C)[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C # Smarts: Unknown # Reference code: JESYUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.02352571 16.32688867 23.56979821 O 11.21079616 17.51647392 25.10300746 O 12.14522773 14.60793738 27.89319813 N 12.57188975 16.10642811 26.27589230 C 12.30148152 17.15188597 24.24913744 C 11.15040722 16.56675937 26.17885695 C 10.18911655 15.43198542 25.80014954 H 9.20523021 15.86688478 25.58649511 H 10.08657938 14.70318943 26.60966636 H 10.54121094 14.90876436 24.90222702 C 10.70105492 17.32499404 27.42253322 H 11.41345713 18.12757676 27.64597497 H 10.64171325 16.65081223 28.28374208 H 9.71344968 17.76940177 27.24663174 C 12.40373403 12.17185001 27.66506728 H 11.51107001 12.15919171 27.02535450 C 11.08636547 13.28552925 29.50248378 H 11.03055518 14.15541116 30.16926435 H 11.09368464 12.37738117 30.11843789 H 10.18560587 13.26974229 28.87523404 O 15.25787210 16.46026328 29.58518612 O 17.07123900 15.13124443 29.78979512 O 16.74150831 16.67408429 25.60696948 O 14.94120033 18.48491224 24.60673373 H 15.73809957 17.91490912 24.55561593 O 14.16143983 14.54159699 26.78893548 N 16.69746281 16.01876796 27.76344339 C 16.22534418 15.93883456 29.08778896 C 18.23794428 14.82966730 28.98610191 H 18.53281136 13.79499884 29.18727137 H 19.04857114 15.50708497 29.29067851 C 17.79083474 15.06193859 27.53965502 H 18.57437839 15.54639429 26.94505378 C 16.19151375 16.77369361 26.70610522 C 15.05132064 17.73786728 26.96851935 H 14.40805936 17.31928054 27.75080833 C 14.19663811 17.96643130 25.70474070 C 13.39074581 16.72623003 25.22974368 H 14.07585714 15.97843414 24.80965419 C 13.04822282 15.02729456 26.97106070 C 12.34944887 13.34834411 28.64203429 C 13.59516543 13.43062858 29.52640884 H 14.51122514 13.39278521 28.93007539 H 13.59767174 12.58465840 30.22732960 H 13.59987077 14.36034660 30.10791922 H 12.43243274 11.22826310 28.22642250 H 13.29449708 12.22464279 27.02998857 C 17.31069659 13.78195796 26.81980776 H 16.55614344 13.28138810 27.44172993 H 16.80357520 14.08444074 25.89576320 C 18.45646168 12.85104451 26.51810070 C 18.66423034 11.68897424 27.27272622 H 17.96076062 11.43549702 28.06822632 C 19.74506641 10.84485353 27.00981403 H 19.88549152 9.94252687 27.60523083 C 20.63925565 11.15328477 25.98452657 H 21.48288211 10.49561505 25.77600330 C 20.44183417 12.30656708 25.22137331 H 21.13041756 12.54987489 24.41198807 C 19.36056877 13.14596225 25.48606140 H 19.20596713 14.03897517 24.87742381 C 15.62819469 19.06691506 27.49744511 H 16.18258068 18.91702666 28.43180089 H 14.80640718 19.76459355 27.70490325 H 16.29073436 19.53115627 26.75681999 H 13.46263195 18.74617235 25.96855597 NAME = C28H23NO2S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C28H23NO2S/c30-32(31,24-16-8-3-9-17-24)29-27-19-11-10-18-25(27)26(20-22-12-4-1-5-13-22)28(29)21-23-14-6-2-7-15-23/h1-19H,20-21H2 # SMILES : O=S(=O)(n1c(Cc2ccccc2)c(c2c1cccc2)Cc1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: JEVQEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.15135606 28.29231614 20.91993355 O 19.26986017 30.50404754 19.73188428 N 18.92454173 30.43758694 22.25641825 C 18.10323160 30.87618636 24.33933703 C 18.29307647 28.49180571 23.78587410 C 18.43700254 29.83605677 23.43980664 C 16.92398023 29.65715731 20.58666699 C 16.28166702 30.83388249 20.18984066 C 14.89053049 30.85353789 20.11961503 C 14.15533543 29.70976767 20.44177063 C 14.80917595 28.53969529 20.83097041 C 16.20127123 28.50665120 20.90900826 H 18.57922582 27.69854842 23.10124729 H 13.06731428 29.73054787 20.38434085 H 14.23525762 27.64657765 21.07564667 H 16.72830126 27.60233656 21.20422189 C 17.61782702 30.55861697 25.61606882 C 17.46123804 29.22083536 25.96254644 C 17.79680780 28.20219223 25.05640978 H 17.08364739 28.95798665 26.95038008 H 17.68280397 27.16007842 25.35333760 C 18.86845450 31.85079480 22.42879418 C 18.38965327 32.12746514 23.68638024 C 19.43287521 32.82588466 21.44726056 C 20.94899019 32.79975898 21.31627153 C 21.53899659 33.11419377 20.08692906 C 21.77765421 32.50689254 22.40462426 C 18.29927189 33.48451972 24.33327762 H 16.86466582 31.71478909 19.92746657 H 14.37918604 31.76367669 19.80782079 H 19.00006152 32.69077983 20.44842046 H 19.12450029 33.82677204 21.78510603 H 20.90261493 33.31536397 19.22368958 H 21.33873620 32.24833013 23.36723248 H 17.88825656 34.21853572 23.62588798 H 19.70564786 35.67610215 23.50646708 C 19.63950176 33.98508155 24.84230016 C 20.23392759 35.12144950 24.28392516 C 21.50011704 35.54414841 24.69166343 C 21.60149525 33.70670472 26.24931235 C 20.33816813 33.28549696 25.83706866 H 17.36745998 31.34672979 26.32690873 H 17.57945031 33.43172955 25.16395841 H 21.95094235 36.42357950 24.23208584 H 19.89916790 32.39085398 26.28021041 C 22.92635578 33.15523912 19.95040981 C 23.74587089 32.87472837 21.04515539 C 23.16532421 32.54721455 22.27109174 H 23.36804254 33.39722824 18.98344731 H 24.83047539 32.90244607 20.94009435 H 23.79353302 32.32092496 23.13283386 C 22.19042675 34.83512846 25.67356289 H 23.18241244 35.15787280 25.98878513 H 22.13163318 33.14754625 27.02060300 NAME = C8H10Cl2N4:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H10Cl2N4/c1-13-3-4-14(2)6-5(13)7(9)11-12-8(6)10/h3-4H2,1-2H3 # SMILES : CN1CCN(c2c1c(Cl)nnc2Cl)C # Smarts: Unknown # Reference code: VOJYID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.94850380 25.69285759 29.24761799 C 30.43072867 28.16224247 30.44041285 C 28.08174041 28.16224247 29.27681643 C 29.90891356 26.87765590 30.14289244 C 28.60355552 26.87765590 29.57433684 C 29.70356704 24.51414712 30.48095370 C 28.80890204 24.51414712 29.23627558 C 31.89127357 25.44464749 29.89991052 C 26.62119551 25.44464749 29.81731876 H 30.33717480 23.62045845 30.52503790 H 28.17529428 23.62045845 29.19219138 H 29.07816731 24.52376655 31.38789774 H 29.43430177 24.52376655 28.32933154 H 32.46251686 26.37322118 29.83975338 H 26.04995221 26.37322118 29.87747590 H 32.43907444 24.74673994 30.54593765 H 26.07339464 24.74673994 29.17129163 H 31.82151261 25.01296499 28.88410795 H 26.69095647 25.01296498 30.83312134 Cl 31.92190813 28.31618191 31.33405641 Cl 26.59056094 28.31618190 28.38317287 N 29.85195511 29.31570653 30.16558958 N 28.66051396 29.31570653 29.55163970 NAME = C17H35NO6:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C17H35NO6/c1-2-3-4-5-6-7-8-9-10-11-18-17(24)16(23)15(22)14(21)13(20)12-19/h13-16,19-23H,2-12H2,1H3,(H,18,24)/t13-,14-,15+,16-/m1/s1 # SMILES : CCCCCCCCCCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O # Smarts: Unknown # Reference code: JIJXEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 32.14906028 32.25812166 37.10440849 C 31.76666200 31.23376220 36.14696268 C 31.64657955 29.83451453 36.76391788 H 32.05874764 35.59235083 37.61982387 H 31.50492688 32.54311460 37.83644245 H 32.53695525 31.24274694 35.36409913 H 30.81236849 31.52335058 35.68136787 H 30.87540325 29.84810909 37.55342387 H 31.26737731 29.15527394 35.98250860 H 32.44785278 27.19157679 37.17708583 O 34.29906167 32.56742644 36.35910844 O 36.28078359 37.39749513 37.67959354 C 33.38148449 32.81994108 37.13903510 C 33.95766370 35.21851834 37.67406406 C 32.95794405 29.28943193 37.33328851 H 34.71276553 35.05848743 36.89099613 H 33.72112663 29.27534828 36.53814443 H 34.89685951 27.32720303 37.75111997 O 32.41478040 33.94114370 39.07774180 C 32.81890428 27.89328203 37.94410161 H 32.61986996 34.63164313 39.74264303 H 32.04429940 27.91448412 38.73039082 O 33.67392675 36.21566777 39.85795268 C 33.59106063 33.84181058 38.26458021 C 34.57631585 36.13683829 38.73857756 C 34.12224338 27.35176039 38.53643493 C 33.98450024 25.95957617 39.15717522 C 35.28410229 25.42258938 39.76178000 C 35.14419445 24.03278368 40.38773884 C 36.44079776 23.49827861 41.00066566 C 36.30034608 22.10912745 41.62932670 C 37.59960909 21.58490680 42.24247794 H 34.14587259 36.72117487 40.54695194 H 34.44504037 33.46804124 38.85715819 H 35.52809145 35.67724175 39.05993438 H 33.34025340 29.98348203 38.09904531 H 34.49342402 28.05629186 39.30040078 H 33.61982581 25.25327656 38.39147458 H 33.20402319 25.98462981 39.93725433 H 36.06460518 25.39459213 38.98213026 H 35.64935305 26.13056735 40.52557528 H 34.78352127 23.32352999 39.62286773 H 34.35972418 24.06071829 41.16366584 H 36.80224957 24.20766824 41.76523962 H 37.22609591 23.46845919 40.22557752 H 35.51428902 22.13956011 42.40199160 H 35.94152892 21.40046939 40.86457737 H 37.46588121 20.58807864 42.68427498 H 36.40322852 38.01596466 36.94395297 H 34.23646182 37.76165711 37.33520526 O 35.51235543 38.31674779 40.42139256 C 34.92729232 37.52790295 38.16215670 C 34.83150673 38.64307252 39.19952025 H 36.43382724 38.11644480 40.18454791 H 35.22930948 39.57818725 38.76777995 H 33.78282247 38.81811430 39.47223469 H 37.96420507 22.25317977 43.03624059 H 38.39519097 21.50878199 41.48697616 NAME = C28H27O5P:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C28H27O5P/c1-18-9-7-10-19(2)26(18)31-34(29-17-20-11-8-16-25(20)30-34)32-27-23-14-5-3-12-21(23)22-13-4-6-15-24(22)28(27)33-34/h3-7,9-10,12-15,20,25H,8,11,16-17H2,1-2H3/t20-,25+/m0/s1 # SMILES : Cc1cccc(c1OP12(OC[C@H]3[C@H](O1)CCC3)Oc1c(O2)c2ccccc2c2c1cccc2)C # Smarts: Unknown # Reference code: JILPAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.94191264 35.27173477 35.69935291 H 17.04328403 40.21142218 37.67518156 H 19.90972001 34.72436752 33.44710622 O 19.21444642 36.29366563 37.26518210 O 21.84501013 36.11587988 38.26153198 C 21.50459725 35.81536829 35.43566704 C 19.07415102 35.74111406 35.93795232 C 20.29254317 34.89839628 35.57360991 C 19.80008559 34.11179788 34.35500211 C 18.29234377 33.84286434 34.65193464 C 17.90530416 34.76759498 35.84066770 C 21.75436711 35.86419710 39.61683887 C 19.97507825 36.27093692 44.32173270 C 21.05195382 35.60370518 43.76242738 C 23.37900870 34.20937092 42.50332942 C 24.46557630 33.59507344 41.90265306 C 24.68292077 33.72950022 40.51937214 C 23.80505207 34.47255519 39.75351799 C 22.68904909 35.10014993 40.35243558 C 22.45755149 34.98230751 41.76424675 C 21.31809376 35.65422453 42.37580407 H 22.43456070 35.32848169 35.76479387 H 21.63398603 36.14038342 34.39263948 H 20.44860355 34.20158952 36.41516582 H 20.36726692 33.18827918 34.18688455 H 18.11845727 32.79132888 34.91052335 H 17.84625947 34.20134570 36.78045508 H 19.80423427 36.20985739 45.39644422 H 21.70717927 35.03304807 44.41808534 H 23.24125599 34.08770712 43.57627530 H 25.15521100 33.00680236 42.50742942 H 25.54205757 33.24786485 40.05258323 H 23.95855251 34.58720036 38.68114361 P 20.59413894 37.05340156 37.66476657 O 21.30553962 37.03697413 36.17161145 O 20.62751320 38.67326458 37.54432638 O 19.93329527 37.16393906 39.28322388 C 20.67422346 36.47815677 40.17513113 C 19.32467378 37.10314306 42.15352272 C 19.10674046 37.03006668 43.51585045 C 20.41444910 36.42086219 41.57105305 C 20.30294022 39.59965392 38.54018984 C 18.99940960 40.11375869 38.56253619 C 18.71378464 41.10407414 39.50811688 C 19.69270996 41.56043594 40.38960376 C 20.98120138 41.03472392 40.32978495 C 21.31633887 40.04358285 39.39961974 C 17.94787016 39.59428567 37.62279593 C 22.70028583 39.45905486 39.34430655 H 18.30460399 39.58720768 36.58381523 H 17.67024653 38.55935973 37.87124825 H 23.03652912 39.30704187 38.31100969 H 22.74245174 38.47985946 39.84570001 H 23.41666494 40.11554721 39.85203500 H 18.95772550 36.57362741 35.22344429 H 18.67269709 37.69061933 41.50823922 H 18.26739562 37.56006954 43.96556464 H 17.70589716 41.51981444 39.54753305 H 19.45212015 42.33267351 41.11995511 H 21.75047321 41.39487797 41.01420331 NAME = C10H4F12O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H4F12O2/c1-24-6(10(20,21)22)4(8(14,15)16)2(7(11,12)13)3(23)5(6)9(17,18)19/h5H,1H3/t5-,6-/m0/s1 # SMILES : CO[C@@]1([C@H](C(=O)C(=C1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F # Smarts: Unknown # Reference code: JIMBEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 33.60277476 34.48572866 39.71860175 F 34.44590802 31.86205184 39.78091873 C 34.36716441 33.30902038 35.20371991 C 33.73136577 33.64503320 37.50045199 C 34.62409235 32.63517972 37.50673990 C 32.85181258 34.06922262 38.67609663 H 33.52954709 32.64088069 34.94251453 H 31.36808718 33.17348900 36.25377751 H 31.60473813 33.42231300 34.48408375 F 34.14148777 34.44449540 33.12688815 F 34.61418600 36.41795036 35.17217648 F 34.15350317 36.45413926 37.29698399 F 32.00166808 35.06566628 38.36627952 O 32.48693589 34.87939985 35.71003362 C 33.72306994 34.38803699 36.13399363 C 34.61085576 35.68004687 36.29113052 C 31.45562524 33.92493839 35.45290821 H 30.52660720 34.50102674 35.41038660 F 35.18691697 32.52815307 33.14333487 F 34.89943340 30.41694220 38.21451613 F 36.40565488 31.88892915 38.83119061 O 36.20188614 31.80318676 35.85727490 C 35.24167778 32.47415544 36.14485698 C 35.08608218 31.70138420 38.60719412 F 36.16818328 34.30650771 33.94197418 F 35.88748092 35.33755798 36.58637202 C 34.98738149 33.66697483 33.85265967 NAME = C24H24O6:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C24H24O6/c1-27-23(28-2)15-11-7-5-9-13(15)17-18-14-10-6-8-12-16(14)24(29-3,30-4)22(26)20(18)19(17)21(23)25/h5-12,17-20H,1-4H3/t17-,18-,19-,20-/m1/s1 # SMILES : COC1(OC)C(=O)[C@H]2[C@H]3[C@@H]([C@H]2c2c1cccc2)c1ccccc1C(C3=O)(OC)OC # Smarts: Unknown # Reference code: JIQZIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.18720823 22.41959379 22.57846127 H 13.85696731 21.96530304 21.84679419 C 11.85578539 22.64644429 22.23819770 H 11.49792482 22.38297998 21.24289152 C 10.98079761 23.19667774 23.17722859 H 9.93522948 23.36539199 22.92046847 C 11.44605312 23.52378225 24.44815547 H 10.77801119 23.94187708 25.19779463 C 12.78858778 23.31934046 24.78305488 C 13.33548296 23.72163159 26.15012190 C 14.18108206 22.49724151 26.60411528 C 15.39060003 22.29844163 25.73494101 H 15.17445054 20.10294894 25.93275179 H 16.16770087 22.14242866 21.51223425 C 15.65091220 21.03059238 23.95171966 H 14.87055037 20.37364543 23.54244888 C 15.11473628 22.49158761 24.21220150 H 15.76140574 23.25392173 23.75534409 C 13.67580923 22.74937819 23.84953530 H 13.02841068 23.59143110 28.88465913 O 12.25540538 24.02532031 26.98243509 O 14.27911022 24.79585628 26.05507469 C 12.59284591 24.42487302 28.31895093 H 13.28844461 25.27598504 28.31656189 H 11.64735872 24.72737056 28.78062610 C 13.78985077 25.96564285 25.39344588 H 12.85091550 26.32275827 25.84256254 H 14.56647129 26.72727145 25.52046045 H 13.62652421 25.78463047 24.31959701 O 17.87475404 21.03345138 26.78134261 O 19.14635726 18.99397660 25.30671572 O 16.91162676 18.39041759 24.86993733 H 16.19160765 22.94599826 26.12159827 C 15.84723880 20.85156398 25.48849391 C 17.25243811 20.49841425 25.88687106 C 17.87958868 19.44545413 24.92861420 C 18.00979796 20.17615599 23.59481948 C 19.18384932 20.10436360 22.83798259 H 20.02871931 19.54634054 23.23528636 C 19.26219947 20.73708653 21.60014444 H 20.17745410 20.67101609 21.01231623 C 18.16850665 21.46063419 21.12007539 H 18.22400848 21.96316483 20.15441904 C 17.00746635 21.55335486 21.88382617 C 16.90674853 20.91704254 23.12804335 C 19.20722862 18.28097437 26.55079881 H 18.51035265 17.43090859 26.55714075 H 20.23497894 17.91109857 26.62522966 H 18.99214908 18.94324174 27.39906211 C 17.13924079 17.42570128 23.83894069 H 18.15508802 17.00622810 23.89311295 H 16.40723695 16.62901774 24.00868492 H 16.98395477 17.85860866 22.83838948 NAME = C27H22ClN3:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C27H22ClN3/c28-19-11-13-20(14-12-19)31-27(25-17-9-10-18(15-17)26(25)30(31)16-29)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27/h1-8,11-14,17-18,25-26H,9-10,15H2/t17-,18+,25+,26-/m0/s1 # SMILES : N#CN1[C@H]2[C@@H]3CC[C@H]([C@H]2C2(N1c1ccc(cc1)Cl)c1ccccc1c1c2cccc1)C3 # Smarts: Unknown # Reference code: JIRYUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.67255145 27.45994178 32.99442107 C 33.05076747 26.57308099 32.11297536 C 33.76188213 25.50435347 31.55984109 H 33.11217571 28.28963350 33.42598891 H 32.00191363 26.71477224 31.85321005 N 38.40009124 24.88146002 31.75964311 N 40.31465740 24.43101677 30.20804815 C 37.49012984 24.84540077 33.98419732 C 38.18317608 23.96176998 32.90341908 C 39.45253160 24.66681681 30.96473217 C 38.50429634 24.80673766 35.15247233 C 38.38704684 23.40148786 35.78473245 C 39.01027744 22.47243753 34.69731313 C 39.46332446 23.46730980 33.60631542 C 39.86500945 24.70231772 34.43530402 H 36.53424638 24.41662651 34.30570563 H 37.56064600 23.12930958 32.54695205 H 35.65079473 24.46475075 31.44102131 H 38.95935033 23.35638344 36.72069500 H 37.34799968 23.14045647 36.02580622 H 38.29637886 21.73236084 34.30971290 H 39.87011363 21.91434407 35.08837760 H 40.21193315 23.06950357 32.91140908 H 40.69748186 24.49949466 35.12238074 Cl 37.01124528 30.12562686 27.79854453 N 38.22863506 26.27819455 32.19783181 C 37.17740953 26.19243865 33.26484893 C 37.19596483 27.43865077 34.13690037 C 38.26392487 28.02337306 34.80943107 C 38.04281901 29.19279400 35.54464087 C 36.76994372 29.77037068 35.59656167 C 35.70126499 29.19920602 34.90338191 C 35.92120285 28.03396958 34.16637585 C 35.01851380 27.26480262 33.30621950 C 35.10864856 25.30077760 31.88154721 C 35.73455375 26.18900415 32.74996580 C 37.93088479 27.15650485 31.10236823 C 37.48298456 26.71042071 29.85234536 C 37.20815636 27.62016141 28.83378765 C 37.36564821 28.98426659 29.06689433 C 37.82350312 29.44458037 30.30173902 C 38.12233666 28.53019131 31.30622879 H 39.26490210 27.59993007 34.74464986 H 38.87165521 29.66157090 36.07444560 H 36.61508966 30.68242783 36.17281772 H 34.71682111 29.66673637 34.92860422 H 37.34741081 25.64827996 29.66587149 H 36.86588901 27.26878671 27.86227166 H 37.96633626 30.51049904 30.46821605 H 38.50979016 28.88427196 32.25830348 H 38.37854335 25.62223655 35.87162829 H 40.11626881 25.57400502 33.81877144 NAME = C28H27N3O9:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C28H27N3O9/c1-13-24(38-14(2)32)25(39-15(3)33)26(40-16(4)34)28(37-13)31-20-12-8-6-10-18(20)21(27(31)35)23-22(30-36)17-9-5-7-11-19(17)29-23/h5-13,24-26,28-29,36H,1-4H3/b23-21-,30-22+/t13-,24-,25+,26+,28-/m0/s1 # SMILES : O/N=C\1/C(=C\2/C(=O)N(c3c2cccc3)[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)/Nc2c1cccc2 # Smarts: Unknown # Reference code: JOBDOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 53.54138227 54.59964701 53.32446416 C 52.07411956 54.42571372 53.05503033 H 51.92700888 54.04504738 52.04065391 H 51.59993867 55.41483876 53.13468991 H 51.60488898 53.76706880 53.79382906 O 53.77515439 54.61203664 54.67739102 O 55.51910822 52.78889133 56.01068155 O 53.96351059 52.25438114 57.59393362 C 55.11129032 54.95675026 55.08622649 H 55.80904206 54.67827431 54.28176592 C 55.43830112 54.18842622 56.35663706 H 54.65288546 54.32547745 57.11183048 C 56.80186968 54.63754997 56.92170269 H 57.58205675 54.39214561 56.17263594 C 57.13396949 53.98500210 58.25003738 H 58.09979844 54.35384627 58.61503825 H 57.19772834 52.89586621 58.14151996 H 56.36293679 54.21624724 58.99588857 C 54.69890152 51.92665552 56.68934547 C 54.84555081 50.53554278 56.13347967 H 54.37308674 49.81873654 56.80980123 H 55.90143747 50.28371807 55.98061737 H 54.35282419 50.48574800 55.15269050 O 56.79688174 56.05406811 57.14077267 O 54.16966102 56.89021848 56.21734576 C 52.18919789 58.02609778 56.76959846 H 51.29351810 58.47569287 56.33417451 H 52.71247805 58.76304347 57.39483732 H 51.91770205 57.18385696 57.41789781 O 58.02037012 58.57124062 54.31972563 O 57.92500420 64.82309378 56.34054400 H 57.48488293 65.13178605 57.15007101 N 56.75300471 58.19191151 56.23304466 N 57.66611429 63.45511437 56.36708111 C 56.57476678 56.79140715 55.94720351 H 57.34301918 56.55262965 55.18677144 C 55.20963811 56.46785809 55.31920778 H 55.10255434 57.00186248 54.36535776 C 53.11095843 57.56818326 55.67481538 O 52.97177832 57.76976692 54.48802217 C 57.46872046 58.99981621 55.35082694 C 57.40882293 60.37561180 55.87440908 C 56.63931054 60.31751639 57.10026515 C 56.24654444 61.26968863 58.05063032 H 56.52987848 62.30827573 57.91061340 C 55.50134912 60.86775606 59.16038096 H 55.19728387 61.60954951 59.89854045 C 55.15008251 59.52676923 59.33996701 H 54.57954995 59.22669528 60.21896099 C 55.52708631 58.55325711 58.40900279 H 55.26324095 57.50913430 58.54678054 C 56.25340269 58.96135656 57.29683491 C 58.03889310 61.38234255 55.15403900 C 58.18522560 62.84821758 55.34107304 N 58.70289109 61.08599176 53.99141762 H 58.71145844 60.10460764 53.67512291 C 59.42690204 64.60116956 53.81605321 C 60.16665377 64.70812390 52.63531666 H 60.53226784 65.68317627 52.31665659 C 60.44269189 63.57707619 51.85681140 H 61.02098092 63.68593560 50.93940090 C 59.99219914 62.30792830 52.22939278 H 60.20691266 61.42936490 51.62250646 C 59.25638903 62.20986939 53.40679525 C 58.96636791 63.34027363 54.20657445 H 59.21275507 65.47886181 54.41856339 NAME = C20H32O4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C20H32O4/c1-12(2)13-5-6-15-14-7-8-19(4,24)16(21)11-18(14,3)9-10-20(13,15)17(22)23/h7-8,12-16,21,24H,5-6,9-11H2,1-4H3,(H,22,23)/t13-,14+,15+,16-,18+,19+,20+/m1/s1 # SMILES : CC([C@H]1CC[C@@H]2[C@@]1(CC[C@@]1([C@H]2C=C[C@]([C@@H](C1)O)(C)O)C)C(=O)O)C # Smarts: Unknown # Reference code: JOFJAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.84620437 26.57896309 26.53261696 H 21.27241005 27.00528614 24.13812971 O 24.85435736 22.72469148 23.34952291 H 25.13142685 22.51315885 22.43673716 O 26.39931290 24.29514873 22.91581859 C 27.73009930 24.57434813 25.76998731 H 28.33213234 24.69466066 26.67923550 H 28.38653149 24.12229231 25.01279115 C 26.51495211 23.64019384 26.03964422 H 26.16607302 23.80963277 27.07483485 C 25.36980813 24.25283971 25.14833941 C 23.91759707 24.00140575 25.58569166 H 23.85551265 24.18811146 26.66866643 H 23.61458520 22.96058528 25.43335572 C 22.95171408 24.91887054 24.81735627 H 22.96637373 24.62982844 23.75363356 C 26.85892007 22.14069734 25.91883973 H 27.17760335 21.94970899 24.87810665 C 28.04437522 21.79034098 26.83314009 H 28.95228020 22.35040954 26.57797895 H 28.28263521 20.72040679 26.76044599 C 25.68139802 21.20926069 26.23698429 H 25.25565000 21.43606011 27.22625257 H 26.01743943 20.16304258 26.25637196 H 24.87879641 21.28101546 25.49573100 C 25.60891709 23.81087687 23.70295615 H 27.80242337 22.00394258 27.88587842 O 25.06935479 28.16462727 27.73661998 H 25.96479049 28.52858168 27.81498539 C 27.17681525 25.92691005 25.25870493 H 27.51489289 26.77482018 25.86791652 H 27.49769600 26.10926118 24.22683770 C 23.23961347 26.44148227 24.90986000 C 22.88401191 26.89449783 26.34557857 H 23.49981226 26.35171749 27.07678925 C 22.92575615 28.37769404 26.73463074 H 22.32878497 28.97786982 26.03327821 C 24.33791509 29.01161606 26.79855814 C 25.04281362 29.06106689 25.45691193 H 25.51525763 30.02333026 25.23895776 C 25.20552905 28.10167672 24.53476312 H 25.81108939 28.38160210 23.66852048 C 24.73321685 26.67076355 24.51792266 H 24.82506384 26.34204031 23.46909238 C 25.65529690 25.76286455 25.35385717 H 25.40193990 25.94853700 26.41005188 C 22.33377758 27.15322211 23.89156759 H 22.50215345 26.75292950 22.88145429 H 22.52464777 28.23324802 23.85282741 C 24.25538795 30.43627354 27.36036925 H 23.66343312 31.08125351 26.69543054 H 25.26331184 30.87115836 27.43325486 O 22.26114628 28.52472719 27.99919171 H 22.82729552 28.08224956 28.65499440 H 23.78908062 30.44171237 28.34984902 NAME = C3H7N3O5:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C3H7N3O5/c1-4(5(7)8)2-3-11-6(9)10/h2-3H2,1H3 # SMILES : O=N(=O)OCCN(N(=O)=O)C # Smarts: Unknown # Reference code: VALWOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 6.43112694 26.86798150 17.39772517 O 4.68120802 27.53604780 16.24517673 N 5.88768950 27.34216994 16.39796412 C 6.16185371 28.01141263 14.06336644 C 6.51201399 29.40310663 13.54953888 C 8.13073744 27.30819196 15.49003841 H 5.07621772 27.90919142 14.16420406 H 6.51223009 27.27431124 13.32094260 H 8.68909709 27.77122727 14.66846585 H 8.24717887 26.21417220 15.43491881 O 5.83628564 30.33497284 14.41003536 O 6.95884830 31.92841015 13.21990503 O 5.60995902 32.49233830 14.86072025 N 6.17845103 31.73011632 14.12609165 H 6.16011174 29.51387187 12.51260587 H 7.59537826 29.59041814 13.56857319 H 8.54490698 27.65770253 16.44021908 NAME = C25H26N2O6:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C25H26N2O6/c1-15(22(33-16(2)28)17-10-6-4-7-11-17)26-14-19-20(21(26)25(31)32-3)24(30)27(23(19)29)18-12-8-5-9-13-18/h4-13,15,19-22H,14H2,1-3H3/t15-,19+,20+,21+,22-/m0/s1 # SMILES : COC(=O)[C@@H]1N(C[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1)[C@H]([C@@H](c1ccccc1)OC(=O)C)C # Smarts: Unknown # Reference code: JOHZIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.02241470 28.78287217 39.07449503 C 41.79288777 28.28075837 38.02438423 H 40.95670922 29.25852385 41.18475154 H 40.00787091 29.13522217 38.88958281 H 41.38220503 28.23779366 37.01585260 O 41.59795939 27.48878890 43.08262810 C 42.31182076 31.98649903 42.36250053 H 42.11206721 31.83177723 40.23974441 O 41.45135870 31.19191541 42.68822838 C 41.75552302 33.94032923 46.56940945 C 41.47960911 35.13245750 47.23778506 C 41.78954618 36.35668277 46.64233573 H 41.81042356 31.96674845 44.72511002 H 41.49319045 32.98812274 47.03425077 H 41.01130321 35.10520238 48.22169843 H 41.56899579 37.28970420 47.16048717 N 43.38440116 28.44168684 41.92281913 C 44.65324623 28.96117536 42.22287117 C 42.84106196 28.38980754 40.60319458 C 43.09182578 27.83243818 38.27036867 C 43.61905483 27.88010542 39.55941260 O 45.39223324 29.51910299 41.43656336 H 43.69987260 27.43851692 37.45650380 H 44.63107028 27.53116540 39.75436817 C 43.09966114 29.58584362 45.04884933 C 43.56433423 28.31640080 44.28550396 C 42.69238179 28.00710989 43.07763300 C 44.93265743 28.69868041 43.70298364 C 45.34804295 29.99330566 44.41636031 C 46.24544518 29.65995688 45.62526538 O 45.60923617 29.84293157 46.81032484 O 47.39201298 29.27847696 45.52302987 C 46.40601600 29.56153933 47.98156846 H 43.12397194 29.39860860 46.13917085 H 42.07714100 29.87193124 44.77139304 H 43.57231006 27.44012665 44.94210185 H 45.69872131 27.91515569 43.77733646 H 45.74825100 29.75067605 48.83388582 H 47.28254453 30.21992838 48.01557929 H 46.74368317 28.51814081 47.97539034 C 42.85293593 32.16410860 40.97202652 H 43.14682344 33.20301061 40.78841610 H 43.74827793 31.53452218 40.86198851 N 44.05582172 30.61501612 44.63820734 C 43.92605153 31.93381922 45.24914502 C 45.17774154 32.79140712 45.07388258 C 42.67529346 32.63766604 44.63679867 O 42.92879501 32.83924295 43.22948822 C 42.35233538 33.95246210 45.30144111 C 42.37423859 36.37702132 45.37556374 C 42.65674174 35.18341664 44.70961758 H 45.97589848 30.59246371 43.74260590 H 43.72254886 31.83770362 46.33582838 H 45.00854696 33.77916064 45.51785259 H 45.42059565 32.93456300 44.01370409 H 46.04538409 32.35170516 45.57947845 H 42.61283116 37.32847100 44.89995458 H 43.11187278 35.20176746 43.72088546 NAME = C29H28ClNO3:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C29H28ClNO3/c1-34-28(33)26(20-21-17-18-27(32)25(30)19-21)31-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,21,26,31H,17-18,20H2,1H3/t21-,26+/m1/s1 # SMILES : COC(=O)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@@H]1CCC(=O)C(=C1)Cl # Smarts: Unknown # Reference code: JOJWUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.13669301 32.93630877 25.73225761 C 40.31597432 36.20514000 22.28726604 C 39.16355540 35.43716686 22.43979376 C 39.25753037 34.08047389 22.75740113 C 39.38508990 31.15153388 23.18729502 C 38.90510098 30.26984539 24.16097081 C 37.81481696 29.43646783 23.90459774 C 37.18913291 29.46089142 22.65960010 C 37.67462565 30.31852553 21.67007540 C 38.76180477 31.14988049 21.93019140 H 39.18925050 33.15292330 25.22413898 H 38.18082724 35.89191504 22.31444662 H 38.34367978 33.49964527 22.87444540 H 39.41289176 30.22462265 25.12135536 H 37.46026253 28.75993813 24.68274076 H 36.33786757 28.81156068 22.45635691 H 37.20654643 30.33862060 20.68578672 H 39.12990967 31.80166233 21.13857406 Cl 39.70249947 31.06167277 31.86773553 O 39.96339850 28.51733607 30.37289644 C 40.22379587 29.48854402 29.68263795 C 40.55642836 29.37101543 28.20251985 C 39.75908627 32.34441357 27.11465362 H 39.59174463 29.38015476 27.66508296 H 39.06890228 31.50493772 26.95069834 H 39.17244598 33.11236595 27.64199762 H 40.24455912 37.26296689 22.03431760 H 39.77348325 37.30325236 26.24933152 O 42.07186541 34.37204092 26.05185311 N 40.94132604 32.03436854 24.90565261 C 40.64062883 32.01233980 23.44716052 C 40.86404682 34.26654232 25.94187101 C 40.50259261 33.46104572 22.93075187 C 41.65393649 34.25302432 22.78775491 C 41.56472325 35.60478871 22.46611949 C 41.79366855 31.25836497 22.75363121 C 42.11844714 31.50231967 21.41236624 C 43.11274878 30.76506222 20.77121500 C 43.80400750 29.76665105 21.45869813 C 43.48142731 29.50759181 22.79050812 C 42.48099945 30.24110935 23.42874763 C 40.60686094 36.59665419 26.21932587 H 41.62458357 30.38474782 26.61234894 H 41.92403105 32.29261497 25.02460650 H 42.63606967 33.80787393 22.94540565 H 42.47650212 36.19267176 22.35913912 H 41.59637839 32.28390213 20.86189850 H 43.34989272 30.97655601 19.72846140 H 44.58443071 29.19326977 20.95889326 H 44.00574844 28.72454627 23.33853106 H 42.21912788 30.01224256 24.46014668 C 40.19189794 30.88274893 30.21105714 C 41.47575698 30.48131626 27.69430458 C 40.93202402 31.88281285 28.02179983 C 40.49082157 31.95822884 29.45607343 H 40.98498468 28.37402630 28.03970619 H 42.46294441 30.37370488 28.16928767 H 41.75055937 32.61158598 27.89944208 H 40.38834880 32.95295728 29.89633058 H 41.17447059 36.62497637 27.15738633 H 41.27578483 36.82320622 25.38082001 NAME = C21H20N4O4S2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H20N4O4S2/c1-14-4-9-17(10-5-14)30(26,27)23-20-16(3)8-13-19-21(20)22-24-25(19)31(28,29)18-11-6-15(2)7-12-18/h4-13,23H,1-3H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)Nc1c(C)ccc2c1nnn2S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: JORWUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 34.45410097 37.91250432 21.39884110 N 34.94562420 37.09121666 22.26097020 S 35.18588500 39.39973487 19.26580091 O 33.77679260 39.50774566 19.00702029 C 34.77145280 41.55942484 20.89474396 C 35.20374443 42.62435783 21.68043856 H 33.71254121 41.34262696 20.76707948 H 34.46467001 43.25655907 22.17308509 C 36.53970908 37.60623727 25.19566706 C 35.29865743 37.77005128 25.81382301 C 34.66007476 39.00271335 25.73679172 C 35.23084211 40.07459141 25.03550582 C 36.47673017 39.88290873 24.42188235 C 34.50828465 41.38971466 24.93656999 H 34.85155331 36.93879977 26.35632440 H 33.69617734 39.13591053 26.22969855 H 36.93796001 40.70421433 23.87245892 H 33.77427473 41.36596243 24.11727471 H 33.95976715 41.61548076 25.86004249 H 35.19983034 42.21655069 24.73520498 C 36.21453438 36.71606814 21.86188855 C 37.13326606 35.86641480 22.51087491 C 38.36672246 35.64185773 21.88708414 C 39.38970150 34.70213037 22.46006180 C 38.63996580 36.30527659 20.66336404 C 37.75655057 37.16208461 20.02029106 C 36.52287152 37.35246545 20.64928226 O 36.15666115 39.13303346 18.23188473 C 35.72394163 40.76628235 20.25481407 C 36.56780611 42.89449534 21.85561897 C 37.50154579 42.07606880 21.19919949 C 37.09207016 41.01662018 20.39689732 N 36.78060793 35.26476579 23.74942876 H 38.91455379 33.93577766 23.08304915 H 40.10174580 35.23332871 23.10541435 H 39.95303561 34.21295304 21.65554328 H 39.60484614 36.11099513 20.19326964 H 38.00020027 37.63747229 19.07403586 H 38.56744503 42.27722773 21.31365870 H 37.81990133 40.39565849 19.87775076 H 37.38769735 43.62123870 23.71044399 H 35.76977072 35.13007300 23.83385451 S 37.30707514 36.00066441 25.20253159 O 36.70714632 35.19995624 26.24596008 O 38.73731182 36.17541346 25.08793677 C 37.13880774 38.66007825 24.50098689 H 38.11249729 38.51998880 24.03449134 C 37.02523317 44.01462423 22.74791421 H 37.85566152 44.57456972 22.29849816 H 36.21209878 44.71768751 22.96344183 NAME = C15H12O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H12O2/c1-2-14(10-12-6-4-3-5-7-12)17-15-9-8-13(16)11-15/h1,3-7,10-11H,8-9H2/b14-10+ # SMILES : C#C/C(=C\c1ccccc1)/OC1=CC(=O)CC1 # Smarts: Unknown # Reference code: MOBCIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.20696491 30.69232680 31.70272076 C 25.54412457 29.71329480 32.63903837 H 25.90797897 32.40104795 30.58510836 H 24.20465073 30.72226782 31.27608532 H 24.80659667 28.97321048 32.94893847 O 31.37548840 30.80145730 33.99162852 C 30.71761288 33.38234662 31.83026202 C 30.45610056 32.39965034 32.49365471 C 30.23115079 31.25947253 33.29508254 C 29.11186520 30.50906163 33.42845804 C 27.80471498 30.62441884 32.80253478 C 27.44667891 31.60620874 31.85512100 C 26.82555826 29.68094771 33.17959616 C 31.84905252 31.56562573 35.00083383 C 31.32270300 32.67690773 35.56991902 C 32.20527811 33.12475981 36.64854130 C 33.39692656 32.14972500 36.71579291 C 33.14661050 31.11619941 35.60703993 H 29.22098107 29.67432301 34.12488512 H 28.17656365 32.34827140 31.54080148 H 27.08544908 28.91450235 33.91123369 H 30.39934363 33.18085444 35.30196872 H 34.32969676 32.71121491 36.57511700 H 33.44027436 31.70418947 37.71821854 H 33.05585344 30.08634775 35.98317732 H 33.93542980 31.10066478 34.84040274 O 32.05068375 34.09023152 37.38267996 H 30.93305002 34.25028397 31.24330948 NAME = C23H20N4O5:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C23H20N4O5/c28-12-16-15(29)11-17(32-16)27-21-20(22(30)26-23(27)31)24-18(13-7-3-1-4-8-13)19(25-21)14-9-5-2-6-10-14/h1-10,15-17,28-29H,11-12H2,(H,26,30,31)/t15-,16+,17+/m0/s1 # SMILES : OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)[nH]c(=O)c2c1nc(c1ccccc1)c(n2)c1ccccc1 # Smarts: Unknown # Reference code: JUBVOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.10935492 40.15838160 38.88869921 C 32.43303513 40.69138642 39.26943651 C 34.73003458 41.75056662 40.19740178 C 34.54734889 40.33226930 40.11321927 N 33.36460268 39.85394074 39.71998997 O 30.70956818 39.01782970 39.03289473 C 35.59135174 39.32751491 40.41457824 C 35.22628500 38.11915184 41.02862781 C 36.18619136 37.14637759 41.29707191 C 37.51980574 37.35775127 40.93996570 C 37.88699561 38.54714922 40.30665848 C 36.93210474 39.52737571 40.04800133 H 29.38305950 40.84812287 37.99377695 H 34.18069954 37.95538185 41.28562151 H 38.26978232 36.59463538 41.14736728 H 37.22804893 40.44931312 39.54872279 H 35.89133606 36.21680489 41.78370633 H 35.90403224 41.00377816 42.55417475 C 32.19598104 44.35490635 38.32574101 C 32.22856858 44.90705658 36.89786130 C 32.01072821 46.39708945 37.13900516 C 31.09947217 46.42629248 38.39031193 C 29.61853785 46.66925991 38.10370395 O 31.26661654 45.15088444 39.05271198 O 29.09421412 45.89018003 37.04490894 O 33.30094962 46.97939527 37.38730112 N 31.82970916 42.93477464 38.47250157 C 30.58284958 42.48172917 38.04350623 C 32.71430369 42.06802016 39.12772495 N 33.83254675 42.57271672 39.64326534 O 29.75102929 43.17774226 37.47111102 C 35.84187829 42.41292285 40.91245014 C 36.33011956 41.91205806 42.13063433 C 37.41554624 44.25465246 41.06748240 C 36.38627727 43.59980376 40.39611536 H 33.18793625 44.42268212 38.78892467 H 31.41301886 44.50072009 36.29187243 H 33.18824910 44.71965318 36.40324204 H 31.52049289 46.88350135 36.28206916 H 31.45571373 47.21150482 39.08283482 H 29.48730804 47.72450840 37.81564840 H 29.06005970 46.51259482 39.04555270 H 29.22438199 44.94537983 37.27044634 H 33.17383600 47.91827887 37.59325517 H 35.99581459 43.99777018 39.46057610 C 37.34618444 42.57998719 42.80846693 H 37.70740497 42.18819078 43.75891718 H 38.92219084 38.71101486 40.00805030 C 37.89895381 43.74681842 42.27537587 H 37.83987181 45.16674275 40.64833868 H 38.70134047 44.26190015 42.80322686 NAME = C23H31NO2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C23H31NO2/c1-15(2)20-9-8-16(3)12-22(20)26-23(25)18-10-11-24-19(14-18)13-17-6-4-5-7-21(17)24/h4-7,13,15-16,18,20,22H,8-12,14H2,1-3H3/t16-,18+,20+,22-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]1CCn2c(C1)cc1c2cccc1)C(C)C # Smarts: Unknown # Reference code: JUTXEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.37153299 27.75545026 35.43852232 H 35.12375471 31.92650014 30.03095532 H 34.52102235 34.41412728 33.82888689 H 34.32688865 32.72951757 34.35484748 H 34.77253352 29.87565971 36.84022680 C 36.89185395 24.65352542 40.62168467 C 36.46334101 24.39604559 39.32377991 C 36.26289057 25.47279519 38.44458406 C 35.86081578 25.58898061 37.07668692 H 37.05151521 23.82445256 41.31099833 H 36.28849979 23.37258211 38.99058504 H 35.59296871 24.78215667 36.40250089 C 35.55135944 29.79391378 34.21338432 O 36.51792042 30.55924122 33.65055631 C 36.11538870 31.47126512 32.58069728 C 36.54206101 30.86866203 31.24651314 C 36.22169329 31.80373140 30.07081217 C 36.83391582 33.18804112 30.32460946 C 36.41058646 33.77084055 31.67641787 C 36.75929378 32.83512700 32.84861018 C 36.42182328 33.40187534 34.25304995 C 34.92510025 33.63941161 34.49620263 C 37.23391234 34.66647419 34.56087372 C 36.67861592 31.20546627 28.73933591 H 35.73990526 26.99204934 34.63441379 H 35.01929967 31.54656692 32.61421154 H 36.03941549 29.89918007 31.11205214 H 37.62681298 30.66899469 31.27616850 H 36.55037052 33.87601615 29.51335781 H 37.93455289 33.10466055 30.28855738 H 35.32462573 33.96090006 31.66401213 H 36.89183689 34.74721290 31.82621682 H 37.85421614 32.67919699 32.83232420 H 36.75177958 32.63035163 34.96757453 H 37.11989896 34.95377295 35.61519870 H 38.30593589 34.51306590 34.37070414 H 36.90580505 35.52356001 33.95554172 H 36.41975338 31.86270088 27.89745805 H 37.76949881 31.06120166 28.72585596 H 36.21135246 30.22771946 28.55690678 N 36.21360502 27.66757608 37.88033573 C 36.49325249 26.79810701 38.91868640 C 36.93546488 27.05971322 40.21837873 C 37.12855740 25.96941746 41.06389368 C 35.84661777 26.92953786 36.76044107 C 35.46437891 27.62117754 35.49158706 C 36.11538706 29.00682418 35.38274546 C 35.85906518 29.78953027 36.68771706 C 36.50872742 29.09042213 37.87840196 H 37.12429934 28.07480521 40.56763408 H 37.46918426 26.13899598 42.08501364 H 37.20207580 28.91191734 35.23684615 H 36.26191095 30.80899137 36.61471107 H 37.60338470 29.23778689 37.85283878 H 36.14394618 29.53133473 38.81742270 H 34.75799295 33.98268664 35.52659756 NAME = C34H32O2:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C34H32O2/c35-33-21-29-13-5-25(6-14-29)1-2-26-7-15-30(16-8-26)22-34(36)24-32-19-11-28(12-20-32)4-3-27-9-17-31(23-33)18-10-27/h5-20H,1-4,21-24H2 # SMILES : O=C1Cc2ccc(cc2)CCc2ccc(cc2)CC(=O)Cc2ccc(CCc3ccc(C1)cc3)cc2 # Smarts: Unknown # Reference code: JUYXAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.62926350 20.21252079 29.87675847 C 20.88825206 19.53957384 30.85910811 C 20.70615477 20.09830348 32.12177950 C 21.25590686 21.34538737 32.44951924 C 22.00417447 22.00778226 31.46889866 C 22.19198158 21.45115852 30.20381034 H 20.86538566 19.32902661 28.05396835 H 22.34292025 20.30920695 27.85459950 H 20.45014366 18.56678195 30.62958097 H 20.11914931 19.55711879 32.86669289 H 22.43272469 22.98566889 31.69488338 H 23.00486227 22.02975812 25.45835738 C 20.97514245 21.99186929 33.78264028 C 19.56808192 22.65141054 33.84551968 H 21.73626573 22.75963725 33.98420747 H 21.04886687 21.24909062 34.59122591 H 18.80144008 21.86478752 33.79572380 O 19.92982247 25.64330003 26.98345301 C 19.35718839 23.63442916 32.72359974 C 18.67732215 23.25695904 31.55838297 C 18.60885341 24.10643222 30.45775177 C 19.22667479 25.36437635 30.48135674 C 19.86649107 25.76230541 31.66154682 C 19.92906547 24.91200571 32.76435789 C 19.28196721 26.20163045 29.22972246 C 20.23773585 25.64249627 28.15783490 C 21.57160834 25.09819127 28.67719301 C 22.53469458 24.61744255 27.63268304 C 22.29594425 23.42939814 26.93032040 H 18.22230766 22.26719721 31.50323608 H 18.09423292 23.77672820 29.55344107 H 20.33810060 26.74557122 31.71104147 H 19.63126221 27.21955298 29.46882448 H 18.29948968 26.29902211 28.75024413 H 21.31939358 24.28728775 29.38012794 H 22.02514111 25.88000779 29.30818341 H 21.38879926 22.85819336 27.13319912 H 19.45694448 23.14639850 34.82191685 H 20.44948784 25.24045467 33.66629853 O 22.15197557 17.21731655 28.36165742 C 26.56873401 22.39920515 25.46511909 C 26.07332441 21.32456264 26.39763503 C 25.64492388 20.08317204 25.90765864 C 25.05249106 19.14372782 26.74774816 C 24.87082013 19.41420466 28.11192162 C 25.33574258 20.63526933 28.61050814 C 25.92494720 21.57495854 27.76642307 C 24.12516776 18.43788443 28.98931972 C 22.65104114 18.30437360 28.58995231 H 24.91609126 22.41158926 24.05044386 H 27.24536490 21.97407709 24.70857181 H 25.76033531 19.85520894 24.84610640 H 24.71176350 18.19117854 26.33791901 H 25.21414210 20.86173476 29.67063079 H 26.25000941 22.53422364 28.17166397 H 24.15833332 18.77900105 30.03562943 H 24.55852814 17.43047788 28.94782649 H 22.77627212 21.98778628 29.45547851 C 25.40119797 23.12188245 24.73560498 C 23.69739965 25.33616866 27.33501432 C 24.60294749 24.87371062 26.38085899 C 24.37543616 23.67707662 25.69123010 C 23.20184243 22.96792656 25.97935698 H 25.82188398 23.92721000 24.11488642 H 27.14846156 23.14095843 26.03345231 H 23.89947022 26.27188356 27.85973188 H 25.50646310 25.45100221 26.17426655 NAME = C24H36O5:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C24H36O5/c1-23-8-6-16-15(17(23)4-5-21(23)29-13-27-2)7-9-24-12-20(25)14(10-18(16)24)11-19(24)22(26)28-3/h14-19,21H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19+,21+,23+,24+/m1/s1 # SMILES : COCO[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@]23[C@@H]1C[C@H](C[C@H]3C(=O)OC)C(=O)C2 # Smarts: Unknown # Reference code: KADREM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.67430373 39.84783810 47.23864789 H 39.27612746 39.39838192 48.92623907 H 39.76206802 38.13286695 47.75405895 O 41.30235269 39.40705661 48.37317128 C 42.04169376 41.56895247 54.69672412 H 41.15036806 41.13125217 55.18503709 C 43.29026097 40.82048713 55.22385211 H 44.16881034 41.26959535 54.71993007 C 43.46494347 41.00905862 56.74328459 H 42.58783361 40.53461769 57.21869951 C 43.25676393 39.32915068 54.83508589 H 42.46008364 38.82983711 55.41130825 H 44.19250522 38.83980876 55.13977781 C 43.04247093 39.09721096 53.33009053 H 42.96417657 38.01938532 53.12106175 H 43.92771248 39.46029419 52.78001558 C 41.80478345 39.84180803 52.81674107 C 41.93897113 41.33717450 53.19116631 H 42.90859411 41.66504165 52.76513449 C 40.84553198 42.03625949 52.36225919 H 39.88221659 42.02918224 52.89348173 C 40.77221209 41.19503164 51.05860638 H 41.06988991 41.76125693 50.16850681 H 39.75553519 40.82464819 50.87286502 C 41.71366479 39.98191570 51.28448003 H 42.72384746 40.21757474 50.89931565 C 40.51809612 39.18542992 53.35297748 H 40.52217139 39.10507397 54.44622776 H 40.42375311 38.17361204 52.94012339 H 39.61436562 39.73983946 53.07006609 C 41.80205616 38.54772417 49.37411164 H 41.55762283 37.49594906 49.14312456 H 42.89328248 38.70896945 49.36366749 H 44.39944829 41.00617797 60.01872969 C 43.35965342 42.45780932 58.75538807 H 42.48841801 41.83647424 59.00200820 O 41.27738439 38.76847176 50.66058361 C 44.75584138 43.19770879 56.77975049 H 44.79315262 44.22655178 57.16939328 H 44.86490718 43.27807611 55.68939289 C 43.43934309 42.50405571 57.18815680 C 42.21722384 43.22403814 56.59697478 H 42.26061330 44.29497073 56.85071440 H 41.30613712 42.83169613 57.07920444 C 42.08723366 43.04839791 55.08363733 H 41.17540936 43.55709284 54.73815457 H 42.92453194 43.54161362 54.56137672 H 41.08876771 43.08777992 52.16518316 C 43.10735423 43.82987832 59.34845980 C 41.45721530 45.26687821 60.24439979 H 40.39980293 45.19823015 60.51374285 H 41.61167388 46.04186254 59.48304472 H 42.06676282 45.50695693 61.12401863 O 43.93248170 44.71459486 59.47236687 O 41.80643411 43.96839304 59.72265751 C 44.75109569 40.32785928 57.29450852 H 45.40073215 40.00937984 56.46629100 H 44.50204847 39.41773451 57.85834062 C 45.54830201 41.28680901 58.20145434 H 46.44683342 40.80089238 58.60171976 C 44.65526037 41.82536651 59.33236145 H 45.21024759 42.57559445 59.91089696 C 45.96185909 42.45182785 57.32433322 O 47.11409153 42.74437132 57.06028567 NAME = C27H14ClF5N2O5:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C27H14ClF5N2O5/c28-16-4-1-14(2-5-16)26(37)40-24-10-3-15(19-8-6-17(29)12-22(19)30)11-20(24)25(36)34-18-7-9-23(35(38)39)21(13-18)27(31,32)33/h1-13H,(H,34,36) # SMILES : Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)OC(=O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: KAFHOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 120, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.75978679 23.62131719 29.64726396 N 14.97151613 23.84371882 29.69453522 H 14.50838339 21.88562590 28.06780886 O 15.49106165 24.94893741 29.84053466 Cl 18.39817617 21.45436314 20.02207350 C 19.38866076 21.64611651 22.53780211 H 19.48242392 22.71187506 22.33924188 C 18.87716012 20.79466537 21.55435124 C 18.74132836 19.42306867 21.78278632 H 18.33346452 18.78101807 21.00466357 F 18.68991860 14.64940606 30.67281749 F 18.51422646 22.83358120 32.06956130 F 18.15404432 24.57441662 30.81695330 O 20.00597765 17.85095223 25.38946556 O 20.39759996 19.91824836 26.27856774 O 17.41867625 18.39525471 26.84442500 N 18.35494761 19.41890210 28.69000236 C 19.98732925 14.51584359 31.04192110 C 20.24418962 13.80875276 32.20952832 H 19.43080370 13.39336843 32.79995876 C 21.57169136 13.64440696 32.58436863 C 22.62126257 14.15712307 31.83084033 H 23.64844306 14.01704028 32.16071041 C 22.31681650 14.85633554 30.66621218 H 23.12853464 15.28266699 30.07739855 C 20.99512206 15.06076085 30.23180658 C 20.71048910 15.79906739 28.98157362 C 21.46288176 15.55021221 27.82359906 H 22.23206428 14.77850709 27.83527640 C 21.22896017 16.26116870 26.65022720 H 21.81803089 16.07562007 25.75342080 C 20.22554349 17.22274330 26.60601695 C 19.44632190 17.49003802 27.74259607 C 19.70731554 16.77778576 28.91669583 H 19.09804141 16.97905955 29.79726050 C 20.05257951 19.23375807 25.33846113 C 19.64577543 19.73589401 24.00855995 C 19.76822935 21.11126208 23.76248302 H 20.16404777 21.75313327 24.54810878 C 19.12804242 18.89720914 23.01079121 H 19.01820765 17.83233328 23.20303565 C 18.30379970 18.46412002 27.68660879 C 17.48607039 20.48512261 28.92018425 C 17.86423933 21.41919090 29.89966923 H 18.79120054 21.26995419 30.45101537 C 17.08084440 22.52751703 30.20125378 C 15.86782728 22.68451004 29.50788617 C 15.46514997 21.74164985 28.56522101 C 16.26382692 20.65158602 28.24937953 H 15.95878305 19.93608681 27.49297085 C 17.57153448 23.45609003 31.30305825 H 19.22612935 19.44276416 29.21116777 F 21.84295238 12.96434448 33.72122666 NAME = C35H29NO2:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C35H29NO2/c1-38-29-18-16-27(17-19-29)31(22-33(35(25-37)20-21-35)28-12-6-3-7-13-28)32-24-36(23-26-10-4-2-5-11-26)34-15-9-8-14-30(32)34/h2-19,24-25H,20-21,23H2,1H3/t22-/m1/s1 # SMILES : COc1ccc(cc1)C(=C=C(C1(C=O)CC1)c1ccccc1)c1cn(c2c1cccc2)Cc1ccccc1 # Smarts: Unknown # Reference code: KAJREU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.92367646 36.70361961 31.78527163 H 31.77183623 35.72236154 30.45301311 O 27.95897542 38.48908548 34.56259018 C 29.95530794 40.36604523 35.58154760 C 29.11436309 39.45500539 36.43797989 C 28.77626147 39.88508127 37.87068467 H 29.15293485 40.86564439 38.15463633 H 27.78171618 39.64431815 38.24815531 C 28.10286629 38.60276248 35.76270876 H 27.45732859 38.02147540 36.47625755 C 31.20401274 37.83126768 33.08332915 H 30.37375769 38.26209541 33.63914141 C 29.32553178 41.54314873 34.93340955 C 28.01885531 41.94855832 35.24765476 H 27.43341910 41.38455224 35.97190936 C 27.45251537 43.07148781 34.64315129 H 26.43524040 43.36532058 34.90289623 C 28.17704025 43.81171802 33.71015832 H 27.73257113 44.68625150 33.23544637 C 29.47656732 43.41282066 33.38106765 H 30.04916037 43.97425035 32.64228762 C 30.04058394 42.29333836 33.98192784 C 33.57914659 37.57630709 32.61733881 C 32.00315665 36.39740584 31.27673729 C 33.33193783 36.70231456 31.55531527 H 34.14126612 36.28711293 30.95566121 C 36.09530321 37.75257256 32.56581675 H 36.22020475 36.66105394 32.49003797 H 36.83572051 38.09964156 33.30179662 H 35.54109493 41.09018836 29.30839421 H 37.18653734 40.02351738 27.77340323 N 34.78619470 38.04523505 33.11170207 O 35.63076790 42.18851787 39.54006523 C 32.53517704 39.84182222 35.39620077 C 31.23609932 40.09145114 35.43294870 C 29.75012049 38.78472546 37.65933926 H 29.44035818 37.76471938 37.88367134 H 30.81230432 38.98196168 37.79006892 C 33.16650758 39.00297751 34.38015411 C 34.53031500 38.90403444 34.15635987 H 35.35084734 39.39596644 34.66762057 C 32.53573772 38.15561471 33.39280191 C 36.37066052 38.39046552 31.21530543 C 35.74627407 39.58133450 30.83113874 H 35.01577271 40.04672077 31.49323425 C 36.03986561 40.16552291 29.59872600 C 36.96132026 39.56774011 28.73735080 C 37.58447469 38.37652769 29.11307130 H 38.29755992 37.89650832 28.44278852 C 37.28594529 37.79063778 30.34338721 H 37.76685273 36.85232130 30.62749275 C 33.37193198 40.48345641 36.45814842 C 33.26703642 41.85466812 36.71167755 H 32.59583707 42.45625301 36.09821581 C 34.00066815 42.46828426 37.72907234 H 33.89577297 43.53939578 37.88777013 C 34.86213036 41.69903924 38.52106068 C 34.97281532 40.32063303 38.28301323 H 35.63670367 39.73286561 38.91613100 C 34.23865233 39.72572140 37.26604558 H 34.32325135 38.65135821 37.10208823 H 31.04725865 41.97442311 33.70917770 C 35.54311682 43.58032448 39.82734130 H 35.86144467 44.19238713 38.96829608 H 36.22386726 43.75432774 40.66643595 H 34.52163156 43.86970047 40.12178088 NAME = C21H24O6:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H24O6/c1-12(22)26-18(4)13-6-9-20(14(18)23)19-8-5-7-17(2,3)15(19)27-21(20,10-13)16(24)25-11-19/h5-7,9,13,15H,8,10-11H2,1-4H3/t13-,15-,18+,19+,20-,21+/m1/s1 # SMILES : CC(=O)O[C@@]1(C)[C@@H]2C=C[C@]3(C1=O)[C@@]1(C2)O[C@H]2[C@]3(CC=CC2(C)C)COC1=O # Smarts: Unknown # Reference code: KAKSOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.75427108 27.42840686 41.26090669 C 42.39061467 26.23926420 42.14117486 H 41.51013247 25.73505690 41.73181370 H 42.13740766 26.60043732 43.14417408 C 43.59998407 25.26965305 42.20416960 H 43.31369617 24.32080266 42.66578602 C 41.93649610 27.38166457 39.93426507 H 43.56482519 29.74417564 38.48880699 H 40.95094791 30.55899028 40.69834896 H 41.89847374 30.67114674 39.20834590 O 42.46669522 28.71249220 41.83960556 O 42.38519448 28.13155465 38.89860455 O 40.88860913 26.79052609 39.82297396 C 43.31285543 26.51061490 46.44719896 H 42.91184423 25.85068846 47.22039337 H 42.55616892 27.25312080 46.16133461 O 43.55667258 24.49588631 45.12342289 C 43.04376371 31.03865619 41.07359865 C 41.76924140 31.09988409 40.20657282 H 41.46026276 32.14625329 40.07996047 C 42.74993074 31.77865377 42.39899828 H 43.63454620 31.78895207 43.04976188 H 41.92744204 31.28936188 42.93834606 H 42.45668091 32.81949316 42.20496831 C 44.72264026 25.95525079 43.02778725 C 45.10075622 27.25274785 42.25551765 C 44.29301748 27.45983250 40.95300800 C 44.33791602 28.87042213 40.33013809 C 45.64836207 29.64668934 40.12551765 H 46.33281831 29.46551327 40.96522100 H 46.17215882 29.29450644 39.22215030 H 44.20451712 29.72989060 42.26922715 C 45.95893029 25.09131704 43.26573633 H 46.70948159 25.67525509 43.81084896 H 46.39507318 24.77921204 42.30964401 H 45.69505281 24.19963563 43.84385815 C 44.59506120 26.19306046 40.18938332 H 45.09424854 26.19924380 39.22125946 C 44.19369709 25.07889814 40.82472948 H 44.33027574 24.08184482 40.40854146 C 43.68393567 28.75720977 38.94788288 H 44.34256270 28.16699228 38.29130117 O 45.98741962 27.98261664 42.64511373 C 43.70766360 25.69313906 45.24413378 H 44.17922247 27.06319283 46.83168852 O 44.25221803 26.51126401 44.29784701 C 45.35359755 31.12313626 40.00261776 H 46.14100284 31.73688499 39.55953941 C 44.21844786 31.72035001 40.39414273 H 44.11798275 32.80076357 40.25624008 NAME = C11H9NO4:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H9NO4/c13-10-11(12(14)15)8(6-16-10)9(11)7-4-2-1-3-5-7/h1-5,8-9H,6H2/t8-,9-,11+/m0/s1 # SMILES : O=N(=O)[C@@]12C(=O)OC[C@H]2[C@@H]1c1ccccc1 # Smarts: Unknown # Reference code: KALPEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.13079957 30.05128131 44.32526048 C 35.54467864 28.83423659 43.97636145 C 34.21841102 28.80713329 43.54267373 H 33.75097349 27.86257062 43.26572636 C 33.48791386 29.99005700 43.45826050 H 32.45407633 29.96602776 43.11128676 C 34.06640433 31.21925402 43.80934181 N 34.82329038 33.42993907 41.88494048 O 32.13073521 34.53419154 41.02954884 O 34.67440395 32.81103245 40.83934906 H 35.88376312 32.17263035 44.51774374 O 31.78998437 34.93336341 43.23205313 O 35.87335584 33.92357569 42.30165742 C 33.22220029 32.43961160 43.68910199 H 32.15043204 32.22624858 43.68151645 C 33.63459497 33.79230087 44.21026719 H 34.57560221 33.89812425 44.74461369 C 32.51436356 34.77689515 44.47926292 H 31.79884049 34.42755431 45.23528187 H 32.90091257 35.76285178 44.77228964 C 32.46303398 34.37507144 42.17065940 C 33.61577222 33.57984531 42.73296221 H 37.16614947 30.08267637 44.66338451 H 36.11960023 27.91096025 44.04124075 NAME = C8H7F2NO:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H7F2NO/c1-5(12)11-8-4-6(9)2-3-7(8)10/h2-4H,1H3,(H,11,12) # SMILES : CC(=O)Nc1cc(F)ccc1F # Smarts: Unknown # Reference code: VAXQAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.80106573 19.43300418 18.04060707 F 24.62643916 23.70137844 16.09970267 H 23.79129320 21.82941589 16.92044245 C 24.15260974 23.21532327 18.37092257 N 23.71823204 21.96482604 17.92292196 C 23.21319761 20.90954522 18.66436901 O 23.07234294 20.94361132 19.87933773 C 24.15025087 23.63414693 19.70980494 H 23.79289816 22.97033185 20.49062921 C 22.84821152 19.68949837 17.83931618 H 23.46195010 18.84431451 18.17576129 C 24.62684524 24.11712516 17.40256329 C 25.08450430 25.38282079 17.71390255 H 25.43901686 26.03326733 16.91651936 F 24.60594899 25.30123186 21.30593290 C 25.08166519 25.79899099 19.04781417 H 25.43297802 26.78671250 19.33730424 C 24.61368876 24.90992188 20.00704628 NAME = C11H12ClNO3S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1 # SMILES : CN1C(=O)CCS(=O)(=O)[C@@H]1c1ccc(cc1)Cl # Smarts: Unknown # Reference code: KAPNAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 45.54603307 24.73421389 25.27986707 O 40.33536878 23.67849270 23.26513930 O 41.71019639 22.52105565 25.03617162 N 43.30935924 25.16329350 25.36303691 C 41.97054011 25.18014036 24.80039591 C 43.49762604 26.05113743 26.50804007 C 44.42136890 24.53969330 24.82741277 C 44.26103887 23.50689027 23.71006100 C 42.97010493 23.45361480 22.89627850 C 41.68041908 26.34469326 23.87942785 C 40.35990119 26.77421596 23.69228990 C 40.06599854 27.82675840 22.83134285 C 42.70802356 27.00480391 23.19575914 H 43.74566276 26.70775333 23.34873768 H 39.54650023 26.27010202 24.21371351 H 41.24899649 25.17857096 25.63386842 H 44.41671396 22.53787057 24.20608930 H 45.11942052 23.65323556 23.04221709 H 42.85489927 24.29249911 22.19759657 H 42.86568735 22.51475164 22.33635920 H 43.30793970 27.09866360 26.23127123 H 44.53156631 25.94965301 26.84726461 H 42.80880939 25.76350085 27.31435407 Cl 40.74826563 29.78465598 21.07947613 C 41.10605782 28.46447979 22.15247729 C 42.42931058 28.06245919 22.33219702 H 43.23168322 28.57706541 21.80713342 H 39.03881677 28.15509903 22.68548297 NAME = C29H24O3P:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C29H24O3P/c1-22(30)27(31)29(28(32)23-14-6-2-7-15-23)33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21,33H,1H3 # SMILES : CC(=O)C(=O)[C](P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: KAQNUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.81579249 39.99060102 33.74636337 C 16.99549746 39.37229637 34.16553392 H 15.14440553 39.48193119 33.05492671 H 17.24724424 38.37495643 33.80505652 C 17.85885406 40.03828384 35.03665485 C 17.54316514 41.31623689 35.49726773 H 18.78837177 39.56606146 35.35416410 O 12.81293861 43.32130576 32.67067153 O 16.99152107 44.06174169 33.19122080 C 11.71253616 45.45181505 32.77567312 C 12.74923112 44.43149196 33.17611193 C 13.59772009 44.70663414 34.44516079 C 15.01485579 44.43663481 34.40410839 C 15.83740378 44.54211580 33.22762237 C 15.34026813 45.31698417 32.04222670 C 14.80903025 46.60590236 32.18584336 C 14.41001143 47.33326805 31.06296401 C 14.51809431 46.76860860 29.79240432 C 15.04913318 45.48259061 29.64427620 C 15.47453246 44.76787152 30.76016836 H 11.82450364 46.39436230 33.31996512 H 11.80500441 45.62696644 31.69622524 H 10.71012260 45.04399327 32.96487666 H 14.72116815 47.04437343 33.18040269 H 14.01048896 48.34047437 31.18277085 H 14.19446945 47.32969839 28.91563878 H 15.13298062 45.03956139 28.65179812 H 15.90285015 43.77168978 30.65659273 H 14.58296435 41.75943952 33.84764611 P 15.84387096 43.56626203 35.69248184 O 12.90089397 44.96783042 35.43535338 C 16.35756085 41.93169533 35.08234795 C 14.73015749 43.25885487 37.09660104 C 14.21040087 41.98388872 37.34211926 C 13.36203255 41.77531697 38.43170839 C 13.03746979 42.83349216 39.27842471 C 13.55876576 44.10764786 39.03619059 C 14.39928660 44.32258848 37.94966176 C 17.27280741 44.41523595 36.43709086 C 17.75829928 43.97609963 37.67887991 C 18.95552983 46.15149510 36.40641610 C 17.87401263 45.50962780 35.80416773 H 18.23295745 41.83697302 36.15950163 H 14.46529614 41.15225600 36.68747474 H 12.95794085 40.78026456 38.61597906 H 12.37571289 42.66861937 40.12871044 H 13.29983041 44.93931569 39.69066859 H 14.79073616 45.31988395 37.75473380 H 17.27516442 43.14528354 38.19332233 H 19.41894000 47.00311796 35.90911536 H 17.50552872 45.84909379 34.83935722 C 18.84584720 44.61644877 38.27068446 C 19.44561240 45.70482771 37.63466318 H 19.21747796 44.26998109 39.23475625 H 20.29265951 46.20874926 38.10006996 NAME = C32H30O4S2:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C32H30O4S2/c1-2-6-18-34-26-12-10-14-28-30(26)24-16-22-38-32(24)31-23(15-21-37-31)29-25(33-17-5-1)11-9-13-27(29)35-19-7-3-4-8-20-36-28/h1-4,9-16,21-22H,5-8,17-20H2/b2-1+,4-3+ # SMILES : C1/C=C/CCOc2cccc3c2c2c(c4c(c5c(OC1)cccc5OCC/C=C/CCO3)ccs4)scc2 # Smarts: Unknown # Reference code: KASMEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.35571465 28.21505566 36.09719410 H 36.12592732 27.70823937 37.03176516 C 33.09981892 28.77691448 31.67299979 C 32.24995549 28.11355333 32.46368690 H 32.03219118 27.06328567 32.22934989 C 33.74491217 28.18013817 30.45492321 H 33.43268977 27.13070505 30.33960869 H 33.39932813 28.71636266 29.55433247 C 31.52390236 28.66763473 33.65392044 C 31.84091299 27.93165602 34.96359163 H 31.92752686 26.85077312 34.78669848 H 31.04300818 28.07806792 35.70567226 C 35.27017200 28.22158563 30.45350064 H 35.65673898 27.69931585 29.56134379 H 35.68178735 27.73688942 31.35336201 S 34.22074786 31.89884969 34.16739400 O 35.66253944 29.60386128 30.44311112 O 36.02559167 31.49694363 37.27677279 C 36.06520349 31.45655864 32.42642387 C 36.09369340 29.83636657 34.41675005 C 35.31147007 32.56000895 31.94690114 H 35.53512978 33.06312061 31.00885853 C 35.63588879 29.35018875 35.64065653 C 36.97607386 29.89097972 30.70889751 C 34.51479176 29.95112720 36.39428905 C 34.73265743 31.07208195 37.21953203 C 35.60115229 30.95996211 33.64384324 C 33.21089237 29.43817170 36.26391720 C 34.28315339 32.90958807 32.78170760 H 33.55764704 33.70818949 32.66606681 C 32.13310944 30.07108304 36.90016955 H 31.11444205 29.71052494 36.78595925 H 33.33980005 29.82133507 31.89087162 C 32.37909993 31.18697709 37.69605282 H 31.73689266 29.73946673 33.78010468 H 30.43595082 28.57825319 33.48603439 C 36.31683258 32.68931436 38.00487364 H 35.71990536 33.52853457 37.60587201 H 36.05175244 32.55328230 39.06778233 C 33.66499706 31.69300780 37.88010370 H 33.82003387 32.56369779 38.51156431 H 31.54139619 31.67628173 38.19346992 H 37.85744838 28.49457871 29.30637765 C 37.35467756 27.83429474 35.24081142 H 38.05398285 27.01027646 35.33793212 S 37.42996095 28.85379926 33.86279881 O 38.65406464 32.20631730 32.93804984 C 37.20321832 30.87756334 31.68028553 C 38.04290317 29.26312038 30.05433818 C 38.52970865 31.25893013 31.96807828 C 39.60319429 30.64704373 31.30949594 H 40.63037017 30.92825751 31.52758018 C 39.34279329 29.64904871 30.36780684 H 40.18030199 29.16980251 29.86040781 C 39.96214833 32.54145399 33.39988707 H 40.48716159 31.62897797 33.73378219 H 40.54613203 32.99411029 32.57959515 C 39.27361394 32.95493352 35.82252586 H 39.80367862 32.08014334 36.21762693 C 39.81255941 33.53386997 34.54698206 H 39.18699030 34.37478323 34.21286532 H 40.81933220 33.94619481 34.73781407 C 38.25042272 33.45531071 36.52069795 H 37.70840180 34.31834936 36.11608695 C 37.80866756 32.97128760 37.87091784 H 38.37026284 32.07020846 38.15864805 H 38.04804919 33.74469393 38.62243859 NAME = C28H22Cl2N4O4S2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C28H22Cl2N4O4S2/c1-19-3-15-25(16-4-19)39(35,36)33-27(21-7-11-23(29)12-8-21)32-34(28(31-33)22-9-13-24(30)14-10-22)40(37,38)26-17-5-20(2)6-18-26/h3-18H,1-2H3 # SMILES : Clc1ccc(cc1)c1nn(c(nn1S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Cl)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: KATCEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 140, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.42493701 42.30560920 38.78546989 C 22.28713222 41.87378025 37.47267368 H 21.91203600 42.56793741 36.71967082 C 22.66118267 40.57527139 37.09152770 C 23.14788151 39.70373581 38.07564418 H 23.43380812 38.68827615 37.79970771 C 22.55930079 40.14836612 35.65412435 H 21.52639538 40.22974658 35.28728735 H 23.17880495 40.79424879 35.01510474 H 22.88941730 39.11253775 35.51409474 O 23.36960251 40.97941868 42.32632817 C 23.29399477 40.11649333 39.39868202 H 23.69278877 39.44145934 40.15435518 Cl 24.47049309 44.66115311 33.42284467 N 25.13745214 43.09698131 39.82406155 C 25.11689494 44.49381751 37.37137346 H 24.94721388 45.11900248 38.24628836 C 24.74590961 44.94204303 36.10952894 H 24.30026695 45.92604705 35.97690911 C 24.95012826 44.11376653 35.00295552 C 25.53323944 42.85460400 35.14644042 H 25.69047843 42.22389609 34.27351269 C 25.91079286 42.41879752 36.41226323 H 26.35224043 41.43141913 36.53263839 C 25.69903606 43.22903700 37.53748453 C 25.93609164 42.69639376 38.88738014 H 22.17687757 43.32458825 39.07413677 S 23.37726992 42.03922396 41.34294568 O 22.73504829 43.30799720 41.57948158 N 25.12321634 42.43389739 41.04961489 S 28.61784482 42.04479151 38.76164650 O 29.26006424 40.77601876 38.52510172 N 26.87189950 41.65011874 39.05498024 Cl 27.52459194 39.42282455 46.68174470 N 26.85766370 40.98703468 40.28053313 C 26.87821374 39.59018956 42.73321361 H 27.04789836 38.96501028 41.85829534 C 27.24919181 39.14195491 43.99505696 H 27.69483261 38.15794944 44.12767230 C 27.04496770 39.97022375 45.10163505 C 26.46185919 41.22938818 44.95815551 H 26.30461532 41.86008968 45.83108701 C 26.08431370 41.66520422 43.69233358 H 25.64286727 42.65258370 43.57196295 C 26.29607502 40.85497193 42.56710800 C 26.05902339 41.38762132 41.21721420 H 29.81824565 40.75941437 41.03044397 O 28.62550978 43.10460177 37.77826930 C 28.70113441 43.96751293 40.70592059 H 28.30233972 44.64255261 39.95025278 C 29.06226080 42.66298171 40.36274570 C 29.57018844 41.77839212 41.31911744 C 29.70800320 42.21021504 42.63191461 H 30.08310472 41.51605389 43.38491109 C 29.33395976 43.50872362 43.01306979 C 28.84725871 44.38026495 42.02895923 H 28.56134597 45.39572828 42.30489663 C 29.43583687 43.93561627 44.45047658 H 30.46869527 43.85402258 44.81738599 H 28.81615512 43.28986489 45.08945374 H 29.10592014 44.97150892 44.59048077 NAME = C27H22ClNO5S2:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C27H22ClNO5S2/c28-21-16-18-22(19-17-21)29-25(20-10-4-1-5-11-20)26(35(30,31)23-12-6-2-7-13-23)27(34-29)36(32,33)24-14-8-3-9-15-24/h1-19,25-27H/t25-,26-,27+/m1/s1 # SMILES : Clc1ccc(cc1)N1O[C@H]([C@@H]([C@H]1c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: KATNIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 16.58280631 26.77075360 25.98466245 N 19.08477695 29.29189205 24.54295988 O 19.67623521 28.48837691 25.62656871 O 17.78996781 31.03937475 27.25529679 O 15.45147745 26.76245290 25.07063677 C 17.72049378 28.75391473 24.39223730 H 17.73068989 27.81627675 23.80499369 O 17.63362699 25.77116516 25.87349312 C 18.69128981 28.50550949 26.60215894 H 18.90181636 27.68369296 27.29652928 C 17.34760212 28.42957150 25.87079942 H 16.60991328 29.13940992 26.26230841 C 19.97334260 29.30518500 23.45057534 C 14.88514705 30.18459718 22.30153535 H 14.09758790 29.81270160 21.64630779 C 19.52020293 29.20633692 22.12714877 H 18.46487031 29.06520307 21.90683991 C 16.78423353 29.75110386 23.74178416 C 15.94957611 26.73686227 27.65889484 H 14.16121006 27.82538915 27.13350011 C 15.01124858 31.55385307 22.54154685 C 20.41977256 29.32090179 21.06778041 H 20.06461236 29.25284843 20.04128769 C 16.90680884 31.12392516 23.98554941 H 17.69281749 31.48360457 24.64702267 C 15.77026440 29.28622494 22.89734360 H 15.66772653 28.21560732 22.71931785 C 16.67582732 26.07470387 28.65064501 H 17.62027912 25.59492803 28.39873254 C 14.20457883 27.26330990 29.22616331 H 13.23943554 27.71623788 29.45100690 C 18.40556424 29.49321084 29.29088787 C 14.91882946 26.59827211 30.22546821 H 14.51091595 26.53916499 31.23435268 C 19.37650741 28.82747371 30.04432126 C 14.71760555 27.33670277 27.93239354 C 16.15151322 26.00902310 29.94072796 H 16.70718334 25.49477069 30.72370012 C 17.12252971 29.71957583 29.79056523 H 16.39323605 30.24984869 29.18075866 C 16.81387014 29.28382655 31.07858929 H 15.81913026 29.46351689 31.48432070 C 19.05069973 28.38511987 31.32535134 C 17.77353626 28.61771268 31.84213330 H 17.52712499 28.28000573 32.84872308 C 16.02294033 32.01899479 23.38405697 H 16.12760786 33.08690931 23.57509911 H 14.32389471 32.25725775 22.07156598 Cl 22.90044993 29.63669921 20.00323626 O 20.23052202 30.45634494 27.63981330 C 21.34220896 29.50686301 23.69776688 H 21.69162070 29.59156060 24.72437520 C 21.77433622 29.50921177 21.32723339 C 22.23927846 29.59779197 22.64165246 H 23.30007002 29.74658525 22.83449184 H 20.37789042 28.68759307 29.63857782 H 19.80034668 27.87235380 31.92735015 NAME = C10H10N4O4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H10N4O4/c15-7(16)5-13-3-1-11-9(13)10-12-2-4-14(10)6-8(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18) # SMILES : OC(=O)Cn1ccnc1c1nccn1CC(=O)O # Smarts: Unknown # Reference code: VOQQEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.82760828 31.68687779 29.36125822 O 36.92493109 26.30757828 32.48586498 N 34.31126436 27.36553048 32.51399842 O 36.13158613 24.28603201 31.82777862 H 37.08695444 24.08887513 31.87716493 N 34.26156003 29.64221083 29.51437345 N 34.08386019 27.41714165 29.52266059 N 34.08193018 29.58587310 32.50891838 C 34.20742560 28.50353790 31.74052832 C 35.99977174 25.59755114 32.17083435 C 34.19617769 28.50223895 30.28918692 C 34.53732443 26.00415254 32.07809052 H 34.22453310 25.92305217 31.02564053 C 34.19965279 29.23330467 28.20002987 H 34.25500127 29.94431802 27.38484704 C 34.08718437 27.86452252 28.22899638 H 34.00661893 27.18090432 27.39112706 C 34.26041480 27.77311629 33.82924815 H 34.34473510 27.06369684 34.64334227 C 34.11576044 29.13891142 33.80228558 H 34.03237009 29.82064255 34.64141565 O 36.02000534 32.76245814 30.17835770 H 36.96943054 32.98235850 30.11300080 O 36.84904248 30.76311458 29.49688390 C 35.91307585 31.44972388 29.83134214 C 34.46231313 31.00857480 29.94705661 H 34.16408043 31.08248543 31.00421392 NAME = C22H17F6N3O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H17F6N3O2/c1-31-6-5-20-11-8-10-14(18(22(26,27)28)30-29-17(10)21(23,24)25)19(20)33-16-13(32-2)4-3-9(15(16)20)7-12(11)31/h3-4,8,12,19H,5-7H2,1-2H3/t12-,19+,20+/m1/s1 # SMILES : COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=Cc2c1c(nnc2C(F)(F)F)C(F)(F)F)C # Smarts: Unknown # Reference code: KAVNUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.25687172 28.89377825 30.58225520 C 33.58931101 31.17497568 30.09264170 H 34.65130548 28.12856581 32.55891576 H 34.49530088 28.61790014 29.53166768 H 33.18594121 28.68719148 30.72100746 H 33.69785129 31.08862825 28.99016039 H 32.54844902 30.92868072 30.34188003 F 38.10289433 25.42053318 34.25260376 F 39.76533184 25.64170475 35.63193666 F 40.15668436 25.54811416 33.49087933 F 40.30967292 32.02849593 35.60943320 O 39.69253811 25.68105707 29.48696692 O 38.10355769 26.61433193 31.65318363 N 40.09794028 29.48227999 35.23145822 N 40.06247162 28.16077251 35.17002295 C 38.08547764 28.77191968 28.12952057 C 38.85781750 27.60286358 28.17762507 C 38.91620875 26.78699274 29.32369100 C 39.19687491 27.55940389 34.34042783 C 38.11999097 27.18288903 30.40575324 C 37.36583092 27.53667854 32.53479357 C 38.31986448 28.24310384 33.48326273 C 39.26290495 30.20035267 34.48334247 C 38.33179639 29.65307405 33.56732812 C 37.47968042 30.48186931 32.72975802 C 35.89706947 30.70197947 30.76062166 C 36.57524680 30.48137525 29.35559849 C 37.28500140 29.15237100 29.21431738 C 37.28623477 28.27767270 30.29226275 C 36.55553960 28.46593838 31.60201208 C 36.65607239 29.93913057 31.81794111 C 35.06890147 28.03581693 31.54456081 C 40.54025669 25.30506507 28.40542527 C 39.30894669 26.03050407 34.42820209 C 39.40314370 31.70790472 34.68094110 H 38.14213360 29.40124104 27.24064924 H 39.46937912 27.34941488 27.31395747 H 37.31168315 31.28589983 29.20784128 H 35.81867733 30.62296400 28.56775095 H 35.93832880 31.77573927 30.99034186 H 35.01380865 26.97841973 31.24781569 H 37.56903683 31.56315488 32.79947635 H 36.69282809 26.90109293 33.12296057 H 41.07399121 24.41277882 28.74595367 H 41.26790386 26.09755912 28.16889428 H 39.95876895 25.05991265 27.50236699 H 33.76645283 32.22272150 30.37025077 F 39.77315804 32.32149592 33.51698115 F 38.21373868 32.26306459 35.05878575 NAME = C29H22O2:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C29H22O2/c1-5-11-25-19(7-1)13-15-21-17-23-9-3-4-10-24-18-22-16-14-20-8-2-6-12-26(20)28(22)31-29(23,24)30-27(21)25/h1-2,5-8,11-18H,3-4,9-10H2 # SMILES : C1CCC2=Cc3c(O[C@@]42C(=Cc2ccc5c(c2O4)cccc5)C1)c1ccccc1cc3 # Smarts: Unknown # Reference code: KAVQAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.82593477 43.85487164 33.22544998 C 52.57156522 45.06962836 33.22544998 H 56.30551237 42.34426562 33.19741241 H 51.09198763 46.58023438 33.19741241 C 55.25868539 44.53785661 31.95846828 C 52.13881461 44.38664339 31.95846828 H 56.30265910 44.25630839 31.75955336 H 51.09484090 44.66819161 31.75955336 H 55.25049108 45.63097313 32.10164021 H 52.14700892 43.29352687 32.10164021 C 54.40790919 44.17528501 30.72290375 C 52.98959081 44.74921499 30.72290375 H 54.93276108 44.53045542 29.82253485 H 52.46473892 44.39404458 29.82253485 H 54.36267782 43.07709647 30.64423225 H 53.03482218 45.84740353 30.64423225 O 53.04266547 43.49427641 34.88431867 O 54.35483453 45.43022358 34.88431867 C 53.69875000 44.46225000 34.02876828 C 55.44175551 42.76140214 33.72132908 C 51.95574449 46.16309786 33.72132908 C 55.00204465 42.11386473 34.93464704 C 52.39545535 46.81063527 34.93464704 C 55.71492123 41.05937332 35.56494231 C 51.68257877 47.86512669 35.56494230 H 56.66181484 40.73777384 35.12839258 H 50.73568516 48.18672616 35.12839258 C 55.23015091 40.45037478 36.69686653 C 52.16734909 48.47412522 36.69686653 H 55.78706182 39.64203184 37.17139976 H 51.61043818 49.28246815 37.17139976 C 53.99546384 40.86203139 37.26879399 C 53.40203616 48.06246861 37.26879399 C 53.46423907 40.25954129 38.43650786 C 53.93326093 48.66495872 38.43650786 H 54.02383788 39.44972188 38.90710099 H 53.37366213 49.47477813 38.90710098 C 52.26665498 40.68360611 38.97390260 C 55.13084502 48.24089389 38.97390260 H 51.87465067 40.20885836 39.87342775 H 55.52284933 48.71564164 39.87342775 C 51.54574341 41.73732501 38.36701754 C 55.85175659 47.18717499 38.36701754 H 56.79227714 46.85375795 38.80535962 C 52.02934669 42.34893882 37.22975747 C 55.36815331 46.57556118 37.22975747 H 51.48553160 43.16705592 36.76088610 H 55.91196840 45.75744408 36.76088610 C 53.25422246 41.92606690 36.65509231 C 54.14327754 46.99843310 36.65509231 C 53.79398122 42.52632501 35.48712733 C 53.60351878 46.39817499 35.48712733 NAME = C29H26N2Se2:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C29H26N2Se2/c1-20-13-22-17-30-19-31(28(22)26(15-20)32-24-9-5-3-6-10-24)18-23-14-21(2)16-27(29(23)30)33-25-11-7-4-8-12-25/h3-16H,17-19H2,1-2H3 # SMILES : Cc1cc2CN3CN(c2c(c1)[Se]c1ccccc1)Cc1c3c(cc(c1)C)[Se]c1ccccc1 # Smarts: Unknown # Reference code: KAWTUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.30323825 26.17239075 33.11568515 C 16.23426582 27.76042744 32.10635410 H 15.98914645 28.28585721 33.02956202 C 15.81930949 28.27332086 30.87634687 H 15.24759050 29.20044569 30.83661671 C 16.13585581 27.59635034 29.69635153 H 15.81207487 27.99333363 28.73401928 C 16.86378833 26.40622630 29.74444921 H 17.11191165 25.87279447 28.82746117 C 21.84032565 20.44017153 24.88812832 H 22.27009794 19.45948421 24.63946079 H 22.27675706 21.16917897 24.18936176 H 20.76188179 20.39525723 24.69285283 Se 25.45396782 20.99389354 28.95171048 N 22.99321819 21.92068076 30.33277641 N 20.68603559 22.54988940 30.71485084 C 23.48739200 23.30512704 30.47923318 H 24.08453504 23.35872067 31.40532955 C 21.81890336 21.75330207 31.19227491 H 21.52750664 20.69536876 31.20592567 H 22.07824781 22.06652414 32.21156388 C 20.22717597 21.98746868 29.42820883 H 19.57766821 22.72478345 28.93876250 H 19.59435556 21.11015227 29.64491675 C 22.67950702 21.56475294 28.97999022 C 23.71322341 21.13692227 28.12631610 C 23.43967975 20.78707123 26.80825797 H 24.24512804 20.45742271 26.15220205 C 22.12386600 20.81871456 26.31869839 C 21.09901586 21.20135644 27.18447226 H 20.06826094 21.21799305 26.82188041 C 21.36104114 21.58321414 28.50552753 Se 18.25787108 24.22475233 31.06055652 C 21.04406161 23.93595245 30.63889766 C 20.03395351 24.91112823 30.73423311 C 20.35061558 26.26351825 30.66087587 H 19.56337085 27.01363701 30.73400191 C 21.68558806 26.67891335 30.52943510 C 22.68513144 25.70684878 30.48127917 H 23.72984687 26.01505578 30.39298003 C 22.38072401 24.34119556 30.52514057 C 22.01595853 28.14663239 30.44687752 H 21.55654739 28.70886876 31.27207601 H 21.64213948 28.58666156 29.51042163 H 23.09913258 28.31528625 30.48522591 C 17.28426319 25.89543962 30.97743293 H 24.17801207 23.51658857 29.65259514 C 27.71146077 21.19862592 25.40313189 H 28.06788522 21.98246381 24.73449711 C 28.02620460 19.86201469 25.14728871 H 28.62879140 19.60045899 24.27753182 H 27.81313067 17.81778363 25.81120323 C 26.48227514 20.53373298 27.37799504 C 26.94455069 21.53714751 26.51916504 H 26.69832252 22.57825034 26.72520506 C 27.56980169 18.86216101 26.00749334 C 26.79556538 19.19503619 27.12175837 H 26.42792580 18.41809624 27.79122458 NAME = C25H34N2S2:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C25H34N2S2/c1-5-7-9-28-22-13-18(3)11-20-15-27-17-26(24(20)22)16-21-12-19(4)14-23(25(21)27)29-10-8-6-2/h11-14H,5-10,15-17H2,1-4H3 # SMILES : CCCCSc1cc(C)cc2c1N1CN(C2)c2c(C1)cc(cc2SCCCC)C # Smarts: Unknown # Reference code: KAWVAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.49138553 23.11797092 19.54190899 C 40.33213313 24.37248833 17.64730118 H 39.74691803 23.63466643 18.21623795 H 41.30145660 23.92053069 17.38963548 C 39.29508436 23.59694123 15.45649081 H 38.71680630 22.83767683 16.00783077 H 40.24675545 23.11316990 15.18222941 H 38.34824796 23.12767603 13.54453042 S 40.60434065 25.84917039 18.67635231 N 41.54900140 27.54564704 20.82276047 N 42.73550555 28.15291980 22.84071290 C 41.47933346 25.21200028 20.07400765 C 42.47883274 25.74221405 22.22930824 C 41.85790738 26.16657864 21.04814338 C 42.86837096 26.75405176 23.29094022 H 42.23699943 26.62032062 24.18575224 C 41.48545096 28.27449481 22.08996996 H 41.28859153 29.33335741 21.87873011 H 40.66647321 27.87322163 22.70056665 C 42.51081169 28.23591593 19.94207502 H 42.76615803 27.56651710 19.11060203 H 42.00241638 29.10704109 19.49498770 C 43.76800528 28.68656579 20.66250737 C 43.84109746 28.61652675 22.05913296 C 39.58018002 24.78506312 16.38181681 H 38.63110112 25.27015520 16.66145789 H 40.16548143 25.54394559 15.83808963 C 38.53868068 23.99632670 14.18884505 H 39.10731225 24.72944682 13.59887566 H 37.56691818 24.45035222 14.43044554 C 42.39641671 23.43050827 21.46550165 C 42.72960063 24.37910141 22.43022177 H 43.21489080 24.05860322 23.35533337 C 42.69184126 21.96723799 21.67152417 H 43.14236199 21.78655720 22.65512838 H 41.77806286 21.35902454 21.60429461 H 43.38857916 21.58788864 20.90960688 S 44.94957838 29.02592306 24.48857998 H 43.90367499 26.58811401 23.61532300 C 45.01077386 29.05892020 22.72213971 C 46.09332842 29.51978589 21.97010374 H 47.00149968 29.85869169 22.46633929 C 46.02853016 29.58970229 20.56957604 C 44.85657803 29.18335955 19.93478598 H 44.78920170 29.23361512 18.84529319 C 47.20919930 30.09822145 19.78320681 H 46.98536054 30.13895794 18.71021122 H 47.50083830 31.10894541 20.10375433 H 48.08850593 29.45106526 19.91712956 H 46.77484692 30.61098359 24.58114788 H 47.36755394 28.92931991 24.53579918 C 46.60922207 29.59605346 24.97238177 C 46.70789850 29.59175989 26.49792077 H 45.91502986 30.23104044 26.91862964 H 46.51572184 28.57437184 26.87485373 C 48.07422345 30.07461616 26.99719458 H 48.86415194 29.43748036 26.56702932 H 48.26246504 31.09091804 26.61436686 C 48.18757765 30.07223314 28.52220347 H 48.03889863 29.06284706 28.93198030 H 49.17493424 30.42220961 28.85179992 H 47.43280816 30.72797841 28.97954050 NAME = C32H30O6:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C32H30O6/c1-22(33)37-31(25-17-11-6-12-18-25)32(29(34)27-21-26(35-2)19-20-28(27)36-3)38-30(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-21,30-32H,1-3H3/t31-,32-/m1/s1 # SMILES : COc1ccc(c(c1)C(=O)[C@H]([C@@H](c1ccccc1)OC(=O)C)OC(c1ccccc1)c1ccccc1)OC # Smarts: Unknown # Reference code: KAXREH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.28799709 46.27746718 47.78550605 C 48.18746667 47.54923023 46.73840687 H 48.67196887 46.63024208 47.06365855 C 46.87649519 47.53558672 46.26519142 H 46.32861853 46.59377408 46.22229681 C 51.73841146 46.92677059 50.17437013 H 52.77919868 46.78244519 50.48639996 C 51.08375024 47.91901044 51.10138016 C 49.70827458 47.89669674 51.35484497 H 49.09340540 47.12273482 50.89911175 C 51.73058869 44.66423504 50.94600508 C 51.02885409 43.34197106 50.79373271 H 51.19506201 42.73303246 51.68730587 H 51.47099881 42.81855313 49.93343754 H 49.95905432 43.47042576 50.60107816 O 51.63551124 45.89025952 46.83050134 O 50.41755980 47.74541247 48.33353697 O 51.08341605 45.63107501 50.22819667 O 52.74737326 44.85108965 51.57970437 H 52.40770295 48.25886157 48.65257414 C 50.34629704 48.72775399 47.27989174 H 50.97003185 48.37995929 46.43538163 C 48.90426698 48.75194927 46.80421418 C 46.26576181 48.71924603 45.84387309 H 45.24015976 48.70678630 45.47442740 C 46.97771538 49.91725970 45.89869730 H 46.51097089 50.84709060 45.57279590 C 48.28922656 49.93388058 46.37781943 H 48.83487772 50.87599208 46.42421712 C 50.88813738 50.06382922 47.75059006 C 51.91220694 50.70071549 47.04288365 H 52.30398317 50.23474639 46.13672275 C 52.43606036 51.91774667 47.48593781 C 51.94228308 52.50336303 48.65193686 H 52.35211216 53.45015825 49.00438622 C 50.92325500 51.86924244 49.36860649 H 50.54015364 52.31385102 50.28700447 C 50.39727754 50.66059015 48.91990649 H 49.61079286 50.16295342 49.48561089 C 51.86886655 48.92254818 51.67736970 H 52.94295181 48.94018409 51.48386307 C 49.12996106 48.86910249 52.17039187 H 48.05677899 48.84561195 52.36024776 C 49.91744663 49.87582260 52.73425105 H 49.46214697 50.63582824 53.36932041 C 51.29062476 49.89979262 52.48648183 H 51.91370768 50.67805624 52.92709131 C 53.58114424 45.60664297 48.14852608 C 53.63177187 44.23144705 47.91803811 H 52.77494883 43.74845555 47.45004120 C 54.73646720 43.46621493 48.29773167 C 55.83074083 44.10281731 48.89048116 H 56.70844730 43.54186682 49.20373965 C 55.81012879 45.48543188 49.09551160 H 56.67980279 45.95663831 49.54756428 C 54.69667822 46.24561315 48.73876999 C 55.74424182 41.30714743 48.44422873 H 56.66448718 41.58816008 47.90651062 H 55.46795541 40.28353912 48.17288513 H 55.92609976 41.35871820 49.53005396 H 55.79505204 47.85239867 50.61495632 O 54.64276756 42.12121811 48.05888087 O 54.61666366 47.60432601 48.90228571 C 55.66744046 48.26297643 49.60076076 H 55.36375385 49.31286888 49.66610087 H 56.62172097 48.19625411 49.05477451 H 53.23333243 52.40398812 46.92331827 NAME = C30H24S2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C30H24S2/c31-29(25-19-11-4-12-20-25)30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(32-30)23-15-7-2-8-16-23/h1-21,26,28,31H/b30-29-/t26-,28-/m0/s1 # SMILES : S/C(=C/1\SC(=C[C@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1)/c1ccccc1 # Smarts: Unknown # Reference code: KECXIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.11483365 60.01741410 49.53063781 H 38.66646121 60.75172866 48.86087656 C 38.37789650 59.49386343 50.59393507 H 37.34902516 59.81297657 50.76033144 C 38.97201690 58.56100213 51.44453961 H 38.40732171 58.14835736 52.28100277 S 42.32819844 55.46155848 50.19548640 C 42.93806543 55.98527923 51.77152569 C 43.38566869 57.23107256 52.03038339 H 43.71328716 57.43785366 53.05108577 C 42.59054534 56.89586572 49.21068318 C 42.90203273 56.73245530 47.90213719 S 43.11392949 55.10662836 47.22627685 H 43.42811014 55.54188167 45.98487188 C 42.88021554 54.92158848 52.79768009 C 41.75834126 54.08379535 52.91426292 H 40.91647064 54.21775069 52.23453441 H 47.63443475 56.90997972 49.44302526 H 45.41696855 56.51171150 50.47077019 H 40.73415867 57.42393468 51.91567886 C 43.95363730 54.73485700 53.68476148 H 44.84425099 55.35452310 53.58053409 C 43.89644896 53.75400330 54.67266848 H 44.74071617 53.62071513 55.34926417 C 42.77217350 52.93351968 54.78609840 H 42.73094421 52.16268559 55.55538149 C 41.70542395 53.10134949 53.90164634 H 40.82318235 52.46631837 53.98248043 C 43.46425261 58.37537707 51.06301238 H 43.17683071 59.29027836 51.60596438 C 42.47142324 58.25668693 49.86028941 H 42.83036006 58.97568915 49.11334619 C 44.87338515 58.59890930 50.52638296 C 45.30098977 59.89944698 50.22616323 H 44.64110491 60.74207424 50.44211654 C 46.54839277 60.12837245 49.64713454 H 46.86272689 61.14775917 49.42200254 C 47.39392251 59.05423089 49.36019700 H 48.37065265 59.22985143 48.90942355 C 46.98154319 57.75521697 49.66173733 C 45.73166943 57.52949953 50.24180092 C 41.03839929 58.66325602 50.16809889 H 41.00126043 60.01517966 48.48951233 C 40.28855018 58.14725954 51.23535357 C 43.06478481 57.87522786 46.96483965 C 44.30851718 58.51158814 46.83805942 H 45.15219915 58.15758187 47.42880594 C 44.45417690 59.60344527 45.98247892 H 45.42210707 60.09851539 45.90439740 C 43.36609365 60.06509185 45.23960795 H 43.48130121 60.92037750 44.57386085 C 42.12785630 59.42916951 45.35413775 H 41.27363006 59.78745731 44.77946844 C 41.97674222 58.33887260 46.21083880 H 41.00927840 57.84863929 46.31752882 NAME = C14H34Cl2N2O2Si4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C14H34Cl2N2O2Si4/c1-13-17(3)11-23(15,19-13,21(5,6)7)24(16,22(8,9)10)12-18(4)14(2)20-24/h11-12H2,1-10H3 # SMILES : CN1C[Si](O[C]1C)(Cl)([Si](C)(C)C)[Si]1(Cl)(CN([C](O1)C)C)[Si](C)(C)C # Smarts: Unknown # Reference code: KEDQAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 24.27437225 27.11335221 21.87554924 Si 23.83795844 25.10540947 20.70733568 O 22.30077804 26.87325964 22.62628253 C 24.65758289 27.05413119 23.76082373 C 22.27393062 27.04025049 23.87853006 C 22.23748582 25.29799704 19.72206995 C 25.21995336 24.62653935 19.51481205 C 23.62840863 23.73251516 21.99742915 H 25.23787254 26.15082951 24.00816269 H 20.15858493 26.96283430 23.86007347 H 21.40770369 25.61360945 20.36680894 H 21.96415533 24.34734296 19.24113191 H 22.37008060 26.05426369 18.93736114 H 24.96633335 23.68976909 18.99683234 H 25.36282136 25.41014722 18.75946776 H 26.17413239 24.49099339 20.03909054 H 23.39460670 22.77522731 21.50861252 H 24.54742875 23.59475885 22.58391038 H 22.81040150 23.96790206 22.69143146 N 23.42965203 27.09584334 24.55493761 C 23.54982646 27.43888567 25.96105126 C 20.95238880 27.18945623 24.57556023 H 22.59781099 27.31103192 26.48336345 H 24.29782571 26.78792045 26.43262775 H 20.85777682 26.52753985 25.44529104 Cl 23.23155195 30.21951365 23.02784851 Si 23.55607266 29.19476986 21.00589001 Si 21.38334399 29.72093239 20.22104365 O 24.07512532 28.41134933 19.13251982 N 25.65377775 29.99728765 19.33225506 C 24.96514941 30.42697559 20.55117190 C 25.15027082 28.92455940 18.70688485 C 26.95446979 30.58067195 19.05322099 C 25.84138985 28.30227980 17.52915973 C 20.05333564 29.12961349 21.42306942 C 21.31067114 31.60949630 20.08814657 C 21.00850879 28.99381306 18.51637508 H 25.27768656 27.92619441 24.01253831 H 24.56754786 31.44626820 20.42395583 H 25.68707250 30.45245299 21.37987548 H 27.31427895 30.29334320 18.06143567 H 26.87869151 31.67509507 19.09486091 H 25.16211131 27.57297510 17.08027443 H 26.13562105 29.03723749 16.77019002 H 26.74420198 27.77628313 17.87160779 H 20.04875981 28.03385341 21.47978704 H 20.23242704 29.52823571 22.42928376 H 19.06332537 29.46716189 21.08295930 H 22.02406426 31.98537837 19.34120765 H 20.30417256 31.92872485 19.77951539 H 21.54224679 32.08073273 21.05210612 H 21.01292368 27.89682203 18.54100110 H 21.74667040 29.31586337 17.77070653 H 20.01372919 29.32435448 18.18226495 H 23.87584098 28.48506020 26.06777719 H 20.82815833 28.22744362 24.91510643 H 27.68576450 30.24889932 19.80641806 NAME = C22H22O6(2):GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H22O6/c1-11-4-14-5-18-19(25-9-24-18)6-15(14)16-7-20-21(27-10-26-20)8-17(16)22(12(11)2)28-13(3)23/h5-8,11-12,22H,4,9-10H2,1-3H3/t11-,12+,22-/m0/s1 # SMILES : CC(=O)O[C@H]1[C@H](C)[C@@H](C)Cc2c(c3c1cc1OCOc1c3)cc1c(c2)OCO1 # Smarts: Unknown # Reference code: KEHTOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.12673034 44.47109128 35.51383883 C 42.45512003 45.36114701 34.70495698 O 44.13587054 43.59594483 35.17535771 H 42.72152102 45.49371824 33.65802731 C 41.78827418 45.03803665 37.45045550 C 42.80562745 44.32075941 36.86194765 C 44.60408885 43.07542962 36.43054437 C 38.20797117 45.00102885 37.41388728 C 37.59738051 43.98867100 38.34991296 O 37.91616966 45.13928668 36.24454512 O 43.59917490 43.34182479 37.42235301 H 38.26571251 43.11807241 38.41248415 H 37.48501294 44.39512052 39.36125743 H 41.51509913 44.88105148 38.49209788 H 44.75056920 41.99165569 36.34278057 H 45.54176950 43.59020383 36.71221635 C 38.34031593 48.93153261 31.02547021 C 39.40029048 49.06158817 32.98458987 C 40.07022404 49.47334021 34.11637813 C 40.75338614 48.49778675 34.87612119 C 41.41937405 46.12642876 35.28906793 C 40.72472620 47.14826254 34.47350402 C 40.03691274 46.75008762 33.30420706 C 39.38862355 47.72719243 32.58276110 O 38.63509080 49.81496599 32.12134056 O 38.60907922 47.58795692 31.45407739 H 37.27952535 49.02376638 30.75993013 H 38.99525136 49.18188122 30.16992552 H 40.08323715 50.52256758 34.41008365 H 39.99037044 45.70199509 33.01530314 C 41.53286140 48.94896028 36.09040455 C 40.71383457 49.15950231 37.39030640 C 40.26034475 47.88373234 38.16197741 C 39.90227102 46.69246721 37.24475524 C 41.07930362 45.95336607 36.64215878 C 41.51913240 50.07449492 38.32484001 C 39.06894474 48.23840526 39.06665277 O 39.15429169 45.73276761 38.06327886 H 42.36689331 48.26012015 36.28583016 H 41.99086152 49.92019145 35.84752600 H 39.79225474 49.69268853 37.09633000 H 42.49515840 49.62333359 38.55940647 H 41.00506840 50.26410680 39.27560772 H 41.70840999 51.04803584 37.85249074 H 38.17093755 48.43644069 38.46251616 H 38.83188665 47.42823440 39.76371430 H 39.27575664 49.13920453 39.65772958 H 41.10303135 47.56169057 38.79898945 H 39.22922718 47.02136635 36.44269516 NAME = C2H5ClN2O2:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C2H5ClN2O2/c1-7-5(3)2(4)6/h1H3,(H2,4,6) # SMILES : CON(C(=O)N)Cl # Smarts: Unknown # Reference code: VEVCEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.85207853 40.26004476 30.15676275 N 25.13189181 39.17139120 31.32673468 C 25.57087708 40.36883207 30.85303863 H 25.49847438 38.30675173 30.95195292 H 24.26065399 39.17822631 31.83911276 Cl 26.94603006 41.48431169 28.86321075 O 25.07052507 41.45127071 31.07481381 C 28.43215187 38.64561049 29.64005647 H 28.48570604 37.61148908 29.28282776 H 28.83631197 38.72886243 30.65731255 H 28.98375321 39.30496162 28.95568936 NAME = C21H28O7:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C21H28O7/c1-11(2)19(24)27-16-10-21(6,28-14(5)22)17(23)8-7-12(3)9-15-18(16)13(4)20(25)26-15/h12,15-16,18H,1,4,7-10H2,2-3,5-6H3/t12-,15+,16-,18-,21+/m1/s1 # SMILES : C[C@@H]1CCC(=O)[C@@](C)(OC(=O)C)C[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)OC(=O)C(=C)C # Smarts: Unknown # Reference code: KENPAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 80.75012165 87.96426733 71.19838406 C 80.06923762 85.50681286 72.94299868 C 80.04987093 84.12625736 73.62509374 C 79.25426225 84.06032693 74.96049790 C 80.12852023 83.68166004 76.16916520 C 80.69946104 85.99894836 77.21931596 C 80.23188778 87.69651018 75.34091931 C 80.84533040 87.85063531 73.93049432 C 81.22438459 85.84142894 78.61743199 C 80.91231701 86.52436484 79.72266326 C 78.06826336 83.09449174 74.84660333 C 79.84702957 88.48733000 71.81872649 H 81.39289099 86.26267336 80.66557054 H 80.19131050 87.34007124 79.71732346 H 79.59992531 86.02169472 77.23515931 H 79.80760599 88.67086686 75.61788627 H 79.38186950 87.00447744 75.27453834 H 79.08701348 85.99377649 73.01825502 H 80.27367593 85.38144543 71.86902486 H 79.60707070 83.40935729 72.92006836 H 78.82648840 85.05985898 75.15113343 H 79.49237891 83.51985387 77.05475945 H 80.62898601 82.72210386 75.96612260 H 77.46021303 83.09114516 75.76182212 H 78.41639657 82.06537491 74.67329181 H 77.41359093 83.37028159 74.00818399 H 78.62271031 89.02631888 70.15387176 C 78.71074304 89.26940869 71.21610356 H 77.76924572 89.06994955 71.73977448 H 78.92444036 90.34290340 71.31625194 H 80.87517535 90.97167847 78.04967998 O 82.32654859 86.01187331 73.55899910 O 82.16169731 84.08494964 77.42470571 O 81.32451556 88.39729310 77.34334960 O 82.86035583 84.29690411 79.56304942 O 83.56964942 88.02840832 77.48245860 C 81.18730357 86.42389465 73.43287019 C 81.20700663 84.70187267 76.51564406 C 81.19866263 87.26314591 76.45515568 C 82.17662630 84.69262349 78.64999860 C 82.04665761 88.78696634 73.90671823 C 82.58795103 88.66184738 77.81138865 H 82.20242470 87.04566443 76.06960051 H 81.08979617 83.79836036 73.76694883 H 81.79156691 84.94773132 75.61971997 H 82.86195902 88.38682960 74.51838534 H 82.42687195 88.90095576 72.88637766 C 82.56775745 89.82628448 78.75078408 C 83.72671749 90.14530657 79.34487725 C 81.28122452 90.56538343 78.98645267 H 81.75653758 89.76824178 74.30277851 H 81.43683241 91.39506689 79.68590376 H 80.50783023 89.90390453 79.40040340 H 83.79254221 90.97736634 80.04536540 H 84.62865166 89.57123425 79.13841127 NAME = C22H18N6O11:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C22H18N6O11/c1-37-21-4-2-3-14(13-23-24-17-7-5-15(25(29)30)11-18(17)27(33)34)22(21)39-10-9-38-20-8-6-16(26(31)32)12-19(20)28(35)36/h2-8,11-13,24H,9-10H2,1H3/b23-13+ # SMILES : COc1cccc(c1OCCOc1ccc(cc1N(=O)=O)N(=O)=O)[CH][N]Nc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: KERSIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.61160366 27.68682762 22.66574490 C 23.81891217 28.29390867 23.59285223 H 24.29051689 27.91046143 22.69186134 O 24.81683721 29.85519496 26.73826226 O 20.38895723 27.68978411 22.83270644 C 25.34444326 31.00574027 28.75891054 H 25.04518778 31.10652634 29.81285025 H 26.28839732 30.44154648 28.70923214 C 24.25913913 30.28928277 27.99332835 H 23.90030465 29.41529470 28.56047954 H 23.42171727 30.98235728 27.82063236 C 24.00560650 29.35209346 25.79246596 C 22.60644341 29.26266801 25.92104085 H 22.12037310 29.61226478 26.82767179 C 21.82801434 28.73237341 24.90212779 H 20.74555878 28.67623542 24.99222670 C 22.44013995 28.25607823 23.74492604 C 24.59093842 28.84617143 24.60367041 O 25.19738865 31.19871441 22.34721211 O 26.67992638 29.83948762 24.81869432 O 26.53385730 27.93780516 23.75050635 H 26.12864810 32.03250443 23.66928730 N 26.04790154 28.87521262 24.38136153 O 26.42730038 32.93194854 30.63741361 O 25.50586244 32.30030982 28.15545162 C 26.90372391 32.87368841 25.85214062 H 26.03029538 32.21228543 25.85873136 C 27.42242069 33.30063300 27.13826319 C 27.20356147 33.30391030 29.57587241 C 26.71677095 32.93491827 28.30182148 C 26.86932643 33.30014293 31.94234493 H 27.84258956 32.84462124 32.18254748 H 26.10988751 32.91735176 32.63089433 H 26.93903237 34.39364649 32.04897968 O 29.89041085 34.70003481 18.46026870 O 28.41538468 33.37324105 17.53231845 O 25.32101396 30.97437056 20.18102076 N 28.94101206 33.90940893 18.51192197 N 25.71608244 31.46756800 21.23546295 N 26.89916978 32.71453302 23.62621095 C 28.47033651 33.88809142 22.22491311 H 28.89263110 34.33222984 23.12169850 C 28.97326404 34.18357898 20.98014970 H 29.80702069 34.87114911 20.85771701 C 28.40511008 33.59056622 19.83904314 C 27.34668410 32.70963291 19.94670478 H 26.91320529 32.25131905 19.06218248 C 26.82767396 32.40406984 21.20462026 C 27.38084996 32.99105651 22.38882415 N 27.46567092 33.23121387 24.74023244 C 28.61626519 34.04033194 27.26148100 H 29.15572738 34.31412110 26.35723670 C 29.09269306 34.38778024 28.51309197 H 30.01997044 34.95177427 28.60697527 C 28.39759183 34.02175353 29.67342670 H 28.78626573 34.31344199 30.64650248 NAME = C8H7ClN2O:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H7ClN2O/c9-6-3-1-2-5-7(12)4-10-11-8(5)6/h1-3,10-11H,4H2 # SMILES : O=C1CNNc2c1cccc2Cl # Smarts: Unknown # Reference code: VIDZIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 47.29603985 50.36668830 49.01323741 N 47.21535223 50.86699259 50.33126257 C 46.94967975 52.30742869 50.28401777 C 47.99454337 53.07225273 49.47032046 C 48.52185084 50.34039132 46.91147181 C 48.11429292 50.98135382 48.10176135 C 48.55125107 52.31519939 48.32683547 H 47.11459931 49.37364399 48.91796896 H 48.12876863 50.72484983 50.78596601 H 45.95414524 52.46647410 49.83768386 H 46.92811248 52.69811993 51.30838025 O 48.30530706 54.22745714 49.73611471 C 49.39672885 52.94119802 47.39822259 C 49.80488518 52.28083779 46.24995290 C 49.35793642 50.97343465 46.00550001 H 50.46044212 52.76771448 45.53001248 H 49.66766685 50.43754607 45.10943884 H 49.69909365 53.96720795 47.60538310 NAME = C16H24N2O10:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C16H24N2O10/c1-7(19)25-11(13(15(23)17-5)27-9(3)21)12(26-8(2)20)14(16(24)18-6)28-10(4)22/h11-14H,1-6H3,(H,17,23)(H,18,24)/t11-,12-,13-,14+/m0/s1 # SMILES : CNC(=O)[C@H]([C@H]([C@@H]([C@H](C(=O)NC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: KEVPAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.10835074 18.22981306 24.33344345 C 6.95201729 18.25229976 21.59252504 H 7.40488983 17.34291046 22.01242205 C 6.25686317 17.93297475 20.26963002 C 7.19360188 17.16855634 19.30524723 C 7.45363285 16.53360156 16.93770484 H 8.37502355 16.10071579 17.34080082 H 7.70408797 17.21013106 16.10988249 H 6.82061125 15.72147125 16.55120829 C 3.98981709 17.30940280 19.80992262 C 2.82159437 16.55482137 20.36821417 H 2.41879199 17.13967160 21.20792762 H 3.13054725 15.57784023 20.75566562 N 6.79487635 17.25610036 18.00833952 O 8.17585712 16.54587658 19.69771442 O 5.10423586 17.10656396 20.57216422 O 3.97253090 18.03136575 18.83002037 O 9.44258047 18.14253955 22.66897191 H 3.48003193 17.57169953 26.86597600 H 5.65017759 17.61581257 25.81028358 C 6.56734817 19.12908419 24.00078545 C 5.97691025 18.84379160 22.61495013 H 5.17981234 18.09826631 22.75817126 H 5.90805627 18.86222419 19.79970739 C 9.22579403 18.96540756 21.80772829 C 10.22931105 19.92259283 21.22695277 H 11.17685001 19.83255563 21.76411989 H 9.85038460 20.95039896 21.28806113 H 10.38542089 19.69084510 20.16511981 C 4.01535322 20.12060124 22.11169111 C 3.56662043 21.50137629 21.73728624 H 4.20155421 21.92816746 20.95354897 H 3.66541945 22.13273661 22.63202687 H 2.51931096 21.48126068 21.42466969 C 9.31403572 21.45375293 24.76369433 H 10.18670016 21.01038383 24.26283317 H 5.91132934 17.72912558 17.82789183 O 8.00477200 19.16463920 21.22374887 O 5.38135370 20.04222623 22.07694220 O 3.29214346 19.19684082 22.42430836 O 7.49798652 20.21636786 23.90470130 C 5.44673087 19.47876010 25.00698783 C 8.30120858 20.36760892 24.99745292 H 8.91172090 22.24224153 24.11924217 C 3.96865159 18.54334021 26.73034637 H 4.33931349 18.90093735 27.70309335 H 3.23801038 19.26704934 26.35459941 N 5.03601667 18.41976274 25.75476282 O 8.20691067 19.68199681 25.99347713 O 4.93743759 20.59328977 25.05408044 H 9.63871584 21.86469343 25.72366782 NAME = C4H7N3S:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7) # SMILES : CCc1nnc(s1)N # Smarts: Unknown # Reference code: VIFRUX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.41724137 19.97741474 33.61719812 H 26.44821853 19.86043292 34.11896988 H 28.12588271 19.26661032 34.05856163 H 27.29773194 19.70633044 32.56151046 H 27.17098584 22.11684854 33.34526974 H 27.99064880 21.68018998 34.83444162 N 31.09327996 21.23423359 31.92934273 N 29.92588078 20.76910553 32.45907357 S 30.02417223 23.23997936 33.14157790 C 31.29709226 22.50183910 32.19527668 N 32.44669395 23.16963351 31.83868083 H 32.99791237 22.66114899 31.15243220 H 32.35805080 24.15886139 31.63789036 C 29.23537136 21.66011296 33.10834557 NAME = C24H21BrO4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C24H21BrO4/c1-28-22(26)17-7-5-11-9-3-4-10-12-6(16(4)21(25)15(3)5)8(17)14-13(7)19(11)24(18(9)10,20(12)14)23(27)29-2/h3-4,7-10,13-21H,1-2H3/t3-,4+,7-,8+,9+,10-,13+,14-,15-,16+,17-,18-,19+,20-,21-,24- # SMILES : COC(=O)[C@@H]1[C@@H]2[C]3[C@@H]4[C@H]([C@@H]5[C]6[C@H]1[C@@H]1[C@H]2[C@@H]2[C]3[C@@H]3[C@H]4[C@H]5[C@@H]4[C]6[C@H]1[C@]2([C@H]34)C(=O)OC)Br # Smarts: Unknown # Reference code: KEXMIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.73564004 21.98826212 20.86688397 H 36.04292844 22.58577845 20.26847269 O 33.96939292 22.76287464 29.95440533 O 36.08178480 22.97156275 30.74924888 C 37.58850015 25.21307818 26.03381368 C 36.42377168 25.11289084 27.05808718 C 35.48501472 24.17980632 26.37846484 C 34.79284853 23.17482944 27.22848511 C 34.81425311 21.91438788 26.32442999 C 35.97026870 20.98616432 26.84646874 C 36.62578632 21.70388459 28.05385845 C 35.82147013 23.02592178 28.39625010 C 36.86080804 24.24474117 28.28173720 C 38.25162317 23.64961237 27.88698575 C 37.85498732 22.28404227 27.45134385 C 37.04611506 20.94425914 25.69272235 C 36.17806764 21.22670313 24.45138164 C 35.25187660 22.38177092 24.88072353 C 35.88587220 23.73548830 25.18091815 C 37.08118292 24.55057807 24.69238930 C 36.86478688 21.22897851 23.10501878 C 35.15746731 22.91715066 29.75034459 C 35.55380355 22.82255064 32.08186892 H 33.79818382 23.43544565 27.61249737 H 33.85540980 21.38154163 26.30801259 H 35.59556522 19.98448542 27.09201286 H 36.76697000 21.06921694 28.93929567 H 36.90392642 24.81756761 29.21333879 H 37.53931232 19.96673450 25.59718408 H 35.50997157 20.34691491 24.36709491 H 34.40320143 22.47060387 24.18787324 H 36.79833226 25.28201316 23.92256699 H 34.83680384 23.62212149 32.30591379 H 36.41952905 22.88503117 32.74708015 H 35.05082298 21.85378024 32.19288073 H 37.94117837 26.23824732 25.87451675 H 36.01141751 26.08482298 27.36336296 H 37.73143198 22.44986808 20.87498490 H 36.81657112 20.96968167 20.46901948 Br 39.61257485 24.88969398 23.33553289 O 37.86783995 20.59824175 22.83430208 C 38.74347043 24.28867145 26.55778448 C 38.01774546 22.02781028 26.14713329 C 38.26928306 23.71060022 24.22990890 C 38.86838133 23.12062914 25.50327192 H 39.68143880 24.84520164 26.66320043 H 38.97627421 23.70938605 28.71054276 H 38.06798923 22.99322490 23.44044612 H 39.90215872 22.79075851 25.33134135 NAME = C30H24O2S:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C30H24O2S/c1-31-27-15-11-23(12-16-27)21-3-7-25(8-4-21)29-19-20-30(33-29)26-9-5-22(6-10-26)24-13-17-28(32-2)18-14-24/h3-20H,1-2H3 # SMILES : COc1ccc(cc1)c1ccc(cc1)c1ccc(s1)c1ccc(cc1)c1ccc(cc1)OC # Smarts: Unknown # Reference code: KEYREM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 94.84363248 105.60154693 92.50969281 H 94.56136591 105.37193352 91.48203006 C 96.18622046 105.57198974 92.86335308 H 96.92722107 105.28736065 92.11513526 C 92.41980524 105.96486165 93.06734122 C 91.53629454 106.92401209 93.60109176 C 90.19445615 106.94835611 93.25233441 H 89.52089015 107.70197680 93.65878423 C 89.68177244 106.00369132 92.35084263 C 90.53893947 105.03883867 91.80697363 H 90.16993178 104.28448600 91.11538022 C 91.88671268 105.03077301 92.16752684 H 92.53166369 104.25440924 91.75535054 C 87.78624004 105.17817085 91.15341608 H 87.87356884 104.14318609 91.52096311 H 86.72767902 105.44355435 91.07094184 H 88.25844812 105.25347225 90.16082829 O 88.34827752 106.10937730 92.07225769 C 98.57090776 105.75783581 95.81597857 H 97.97250419 105.64476093 96.71769330 C 98.01284943 105.86498665 94.55211316 C 96.60664750 105.89349576 94.16776269 C 95.61068361 106.24747566 95.09891121 H 95.89564737 106.52205506 96.11425349 C 94.26830501 106.26464841 94.74468387 H 93.52509286 106.51851110 95.50089534 H 91.91746997 107.68489604 94.28239178 S 99.27599918 105.97857883 93.36383074 C 104.70484382 105.94323814 93.44128722 C 103.70836990 105.60154413 92.50970017 H 103.99063800 105.37192814 91.48203853 C 102.36578048 105.57199742 92.86335577 H 101.62478056 105.28737149 92.11513603 C 106.13219695 105.96485090 93.06735189 C 107.01570763 106.92400280 93.60109966 C 108.35754431 106.94835069 93.25233627 H 109.03110990 107.70197363 93.65878248 C 108.87022634 106.00368876 92.35084056 C 108.01306053 105.03883141 91.80697795 H 108.38206770 104.28447968 91.11538308 C 106.66528900 105.03076114 92.16753821 H 106.02033852 104.25439508 91.75536524 C 110.76575825 105.17817931 91.15340392 H 110.67843432 104.14319408 91.52095066 H 111.82431797 105.44356731 91.07092862 H 110.29354918 105.25347892 90.16081659 O 110.20371866 106.10938306 92.07224634 C 99.98109147 105.75783910 95.81597895 H 100.57949539 105.64477011 96.71769420 C 100.53914960 105.86499672 94.55211349 C 101.94535140 105.89350819 94.16776353 C 102.94131437 106.24748542 95.09891392 H 102.65634929 106.52207089 96.11425411 C 104.28369422 106.26465027 94.74469046 H 105.02690504 106.51851177 95.50090368 H 106.63453295 107.68488550 94.28240144 NAME = C31H26N4:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C31H26N4/c32-21-33-19-22-11-13-30-26(17-22)24-7-1-3-9-28(24)34(30)15-5-6-16-35-29-10-4-2-8-25(29)27-18-23(20-33)12-14-31(27)35/h1-4,7-14,17-18H,5-6,15-16,19-20H2 # SMILES : N#CN1Cc2ccc3c(c2)c2ccccc2n3CCCCn2c3ccc(C1)cc3c1ccccc21 # Smarts: Unknown # Reference code: KEYVAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.01891723 34.76434018 39.82550515 C 19.19193593 35.89593230 39.57590743 C 18.12866666 35.78970162 38.67207701 C 17.90481252 34.57593633 38.02825663 C 18.73466069 33.46937575 38.27890183 C 19.79948047 33.54620443 39.17463945 C 22.12838773 34.28349661 41.13328837 C 23.44245590 34.69555521 40.44838258 C 23.33845362 34.78290323 38.92446123 H 17.08077855 34.47924151 37.32233173 H 18.54381814 32.52912550 37.76201452 H 20.43377778 32.67823141 39.35018493 H 22.24868209 34.32572004 42.22621332 H 21.86996031 33.24524270 40.88906435 H 23.75140680 35.67292700 40.84360724 H 24.22747500 33.98483108 40.75008299 H 23.29369663 33.77878384 38.47475714 H 22.39280593 35.27427624 38.65942077 N 20.95320565 41.50382760 40.98524323 N 22.46150685 42.48043015 42.72647616 C 20.83070830 36.45083797 41.08514002 C 19.71509086 36.97255730 40.37854424 C 19.38107188 38.32282242 40.51865771 C 20.14270624 39.14171629 41.34842866 C 21.22641045 38.59298614 42.06642628 C 21.58666102 37.25736430 41.94311181 C 23.84081655 37.91966082 38.86416946 C 23.57814567 40.09862239 39.92783704 C 22.34220461 40.23652038 39.29142589 C 21.89563434 39.22776614 38.41828203 C 22.62869506 38.06794043 38.18540127 C 19.84864002 40.62345344 41.42422381 C 21.45523149 41.42606899 39.59278802 C 21.76030973 42.00859574 41.91257976 H 18.54805256 38.74466829 39.95276113 H 21.82363820 39.24125894 42.70812301 H 22.44446121 36.87073084 42.49121478 H 17.48460437 36.64716785 38.47474433 H 23.93735979 40.87150896 40.60853502 H 20.92649667 39.34203961 37.93136186 H 22.24147001 37.30156671 37.51596588 H 24.28809941 35.68506578 37.19138667 H 19.60570954 40.93232987 42.45015179 H 18.97343464 40.85657339 40.79875762 H 20.57093118 41.41151982 38.93981758 H 21.98341700 42.37122043 39.40576478 C 24.49455340 35.55485049 38.26482503 H 27.05654032 35.39157314 39.69330257 H 25.43050428 34.98691931 38.33507560 N 24.73640944 36.85691326 38.86361247 C 24.32555387 38.93679595 39.73189687 C 25.77861209 37.15737474 39.73693464 C 25.56700988 38.45311840 40.28468169 C 26.48796575 38.98039409 41.19649239 C 27.59753076 38.21880214 41.55313303 C 27.79090142 36.93760200 41.00900355 C 26.88861677 36.38840435 40.09927232 H 26.33417618 39.97098008 41.62502707 H 28.32259241 38.61544415 42.26274024 H 28.66473003 36.35692345 41.30405484 NAME = C17H28F5N5P2:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C17H28F5N5P2/c1-24(2)28(25(3)4,11-29(22,26(5)6)27(7)8)10-13-16(20)14(18)12(9-23)15(19)17(13)21/h10-11,28-29H,1-8H3 # SMILES : CN(P(N(C)C)([CH]P(N(C)C)(N(C)C)F)[CH]c1c(F)c(F)c(c(c1F)F)C#N)C # Smarts: Unknown # Reference code: KIDNIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 20.24057838 26.47890844 25.90611869 P 21.64383164 24.64240483 23.85319315 F 19.50642778 27.88029545 25.57921527 F 18.12454341 19.79928271 26.32760909 F 18.71205192 21.29962467 24.18894083 N 19.01386980 25.42008962 26.18110963 N 23.25743874 24.27851962 24.13506815 N 21.53498224 25.00686239 22.19719610 C 21.23977638 26.16009870 24.60557255 C 20.65840707 23.26815944 24.17600120 C 20.42134983 22.50438914 25.33898528 C 21.08272508 22.62599456 26.58967038 C 19.09962533 20.71958043 26.43034962 C 19.41350728 21.49441791 25.33394729 C 17.99914766 25.20511626 25.14890317 C 23.76926274 22.91687172 24.17265476 C 24.27820373 25.31204118 24.14633858 C 22.16249561 24.08424224 21.25498900 C 20.31514186 25.61484454 21.67293970 H 21.70415833 27.05522225 24.18597556 H 20.02711445 23.02930710 23.32113362 H 18.32351374 25.65085988 24.20339032 H 17.85558038 24.12837201 24.98582283 H 24.28750769 22.72753265 25.12636253 H 24.48372750 22.73310596 23.35048991 H 22.94028762 22.20834643 24.07681529 H 24.95106782 25.17272619 25.00817791 H 23.81941867 26.30262320 24.23217237 H 24.89181977 25.29457480 23.22814348 H 23.11089490 23.71633126 21.65917844 H 22.37624043 24.61840214 20.31740962 H 21.52570639 23.21293964 21.01473466 H 20.54966021 26.16463671 20.74897677 H 19.91297364 26.32233601 22.40533980 H 19.53470982 24.86738169 21.43478082 F 22.03223055 23.58881048 26.74041599 F 21.44388682 22.08186274 28.84388019 N 20.95902707 26.83433740 27.34801362 N 19.18506698 19.45605027 29.73918208 C 20.77693473 21.85827754 27.69425660 C 19.77146108 20.87135356 27.66431153 C 19.45182296 20.09284908 28.79743564 C 22.35644176 26.52457378 27.62996361 C 18.71045763 24.81313975 27.47430668 H 20.24088073 26.95380238 29.33918327 H 22.90955830 27.44757201 27.86525542 H 22.80879316 26.05011340 26.75519680 H 22.43860074 25.83444143 28.48345708 H 18.41499251 23.76697431 27.31897660 H 19.59363944 24.82209335 28.11878549 H 17.88481576 25.33501954 27.98598017 C 20.24966712 27.54520287 28.41027092 H 20.73785322 28.51044223 28.61660056 H 19.21388601 27.74521283 28.11706462 NAME = C29H22O:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C29H22O/c1-3-11-21(12-4-1)27-28(22-13-5-2-6-14-22)29(27)25-17-9-7-15-23(25)19-30-20-24-16-8-10-18-26(24)29/h1-18H,19-20H2 # SMILES : c1ccc(cc1)C1=C(C21c1ccccc1COCc1c2cccc1)c1ccccc1 # Smarts: Unknown # Reference code: KIDNUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.56652015 37.44598110 22.92789612 H 20.20669175 39.47029211 22.26617472 H 19.69852111 37.03759714 22.41082931 H 21.17262695 35.53879370 23.74234641 C 24.99558981 39.00615743 25.70832446 C 23.93462503 39.05392073 24.93580283 C 22.80310050 38.49525593 24.26076906 C 21.95988130 39.33455935 23.50657102 C 21.39564888 36.60368167 23.67599352 C 22.50435136 37.11979219 24.33790627 C 26.00306974 38.34277047 26.47838878 C 27.01140340 39.10173502 27.10411450 C 28.00260007 38.47521893 27.85297975 C 28.00595603 37.08448343 27.98993928 C 27.01081113 36.32075377 27.37110862 C 26.01716031 36.94044699 26.62120139 H 23.14932324 36.46560765 24.92397207 H 28.77797412 39.07239153 28.33256065 H 28.78299892 36.59508908 28.57666545 H 27.01333761 35.23574006 27.47527423 H 25.24306566 36.34681554 26.13560839 H 23.88042280 39.71172781 27.69028411 H 25.13531323 39.20833761 22.88535443 C 24.60418076 40.39273835 25.21526790 O 24.97743423 44.03034293 24.93160736 C 26.05486581 43.14657573 25.29410803 C 26.28591201 42.11535966 24.22270014 C 25.52663109 40.92624938 24.12981646 C 23.82496970 41.26150651 26.19092671 C 23.32020421 42.55079490 25.90459586 C 23.73822829 43.33740238 24.69167773 C 22.50718003 43.20147541 26.84329906 C 22.17717854 42.61908486 28.06220692 C 22.69428859 41.35935039 28.36347568 C 23.49840227 40.70054684 27.43940133 C 25.71295334 40.12625613 22.98729658 C 26.61839639 40.45953906 21.98548525 C 27.38396050 41.61989935 22.09779537 C 27.19822281 42.43672479 23.20782662 H 22.19005200 40.39830975 23.45171889 H 27.00122722 40.18534004 26.98908716 H 25.86076588 42.68950808 26.27846808 H 26.92819913 43.80271720 25.39125995 H 23.82067941 42.70524185 23.79217613 H 23.01401472 44.13358201 24.48125333 H 22.13633918 44.19882837 26.60052360 H 21.53503202 43.14292164 28.76984612 H 26.72568292 39.80797885 21.11806832 H 28.10699500 41.88842719 21.32798112 H 27.76662238 43.36382593 23.30039542 H 22.47091163 40.88380913 29.31868798 NAME = C20H34O4(3):GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C20H34O4/c1-15(2)16-7-11-18(3,22)9-6-10-19(4,23)13-17(21)14-20(5,24)12-8-16/h6,8-9,12,15-16,22-24H,7,10-11,13-14H2,1-5H3/b9-6+,12-8+/t16-,18+,19+,20-/m1/s1 # SMILES : O=C1C[C@](C)(O)/C=C/[C@@H](CC[C@@](/C=C/C[C@](C1)(C)O)(C)O)C(C)C # Smarts: Unknown # Reference code: KIFGIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.30921901 19.75342442 19.52503002 H 11.92268538 18.66612391 18.26444206 H 11.84771904 18.18837755 21.07385805 O 10.45675665 19.05901386 23.10873993 H 9.89745791 18.90203377 23.88609920 H 11.88168189 20.41619982 17.98595744 H 12.10735796 20.56021039 21.72496110 H 10.90907851 20.78091670 25.20381795 H 10.98423877 21.58634275 23.61488207 H 13.80497331 17.70015831 19.77680482 C 13.50023835 19.77167175 19.29198804 C 14.51483275 19.77082710 18.14122384 H 15.54279788 19.90976027 18.50013514 H 14.48271521 18.81524492 17.59485976 H 18.20773496 16.24139263 20.22110716 H 18.38516191 17.84924840 19.47597764 C 13.83782128 18.66114130 20.32198295 C 15.24029343 18.82144195 20.85561213 H 15.56597773 19.82249529 21.15607455 C 16.11193348 17.81744948 20.97461403 H 15.81002329 16.81068375 20.66277602 C 17.54312938 17.92354589 21.46381464 C 17.70483610 17.13271132 22.81495518 H 18.78083475 17.02828202 23.01436756 H 17.26218008 16.13629970 22.69761712 C 17.10100706 17.88671414 23.97376498 C 15.72983413 17.52738524 24.47964188 H 15.03623654 18.14917683 23.88232443 H 15.49048784 16.48672100 24.22192204 C 15.46246625 17.78932561 25.98511942 C 13.93677496 17.68748858 26.25877064 H 13.80516853 17.80046320 27.34653026 H 13.58263143 16.68265222 25.98377424 C 13.16914228 18.74330986 25.52801702 H 13.37309472 19.76735727 25.84640016 C 12.37231938 18.51561832 24.47731840 H 12.19291075 17.48366981 24.15741233 C 11.72971927 19.56120165 23.58978906 C 12.59500405 19.77630512 22.32490503 C 12.81351064 18.52147851 21.47696826 H 13.17159123 17.70169074 22.11704284 C 18.47253870 17.28953316 20.41549857 H 19.51434473 17.33896065 20.75649373 C 16.22399047 16.77056914 26.84690666 H 15.90648891 15.73918500 26.63535480 H 16.04256096 16.98030882 27.90840994 H 17.30639454 16.84113135 26.67118772 O 17.94329523 19.28318278 21.62094761 H 18.05850001 19.47192496 22.57225369 O 17.72280868 18.85892840 24.42272462 O 15.83550188 19.12071147 26.35254100 H 16.66328918 19.31885639 25.86455053 H 13.58319506 20.74405711 19.80932836 H 14.29527529 20.57230229 17.42249559 H 13.55850780 20.18700119 22.66240050 C 11.51233464 20.90513909 24.29356772 H 12.46155732 21.37634778 24.58100264 NAME = C30H31NO3:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C30H31NO3/c1-3-5-18-31(19-6-4-2)22-16-17-24-26(20-22)34-29-27(24)28(32)23-14-10-11-15-25(23)30(29,33)21-12-8-7-9-13-21/h7-17,20,33H,3-6,18-19H2,1-2H3/t30-/m1/s1 # SMILES : CCCCN(c1ccc2c(c1)oc1c2C(=O)c2c([C@]1(O)c1ccccc1)cccc2)CCCC # Smarts: Unknown # Reference code: KIGZIJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.38474362 26.67165391 21.44281766 C 17.52956276 25.19425067 22.16163132 C 16.42037670 26.10708049 22.70555836 C 15.02081395 25.52865538 22.48806054 C 13.90750023 26.41984081 23.04020028 C 19.59519130 25.37275014 23.53649309 C 20.21736665 22.96843464 22.84018332 H 21.28502696 26.99801842 22.50920733 H 17.49518836 24.22778986 22.68369560 H 17.34550140 24.95961109 21.10212407 H 16.59244401 26.27529073 23.78161655 H 16.49483899 27.09616071 22.22728553 H 14.95975621 24.53110101 22.95453877 H 14.85988347 25.36534095 21.40941104 H 14.01824323 26.57121979 24.12360438 H 13.91987332 27.41177551 22.56643017 H 12.91599250 25.98086402 22.86606651 H 18.85225042 24.98975471 24.25159519 H 20.01181105 26.28276549 23.99776105 H 19.45446121 22.56816266 23.52938734 H 19.71379952 23.10884429 21.87096014 O 20.06696889 30.26439542 17.01191141 C 23.36635756 31.33723782 18.20962007 C 24.38542984 32.22615545 17.85081059 C 24.26446959 33.02770148 16.71893244 C 23.11806616 32.94668112 15.92166352 C 22.10090037 32.06657899 16.26905789 C 22.20922449 31.25795433 17.41011190 C 21.06468173 30.33991494 17.73116092 C 24.82659282 28.66563658 18.26227982 H 25.28092026 32.28243195 18.46942503 H 25.06930911 33.71342218 16.45383431 H 23.02360256 33.56967990 15.03239732 H 21.19346140 31.97687150 15.67232350 H 18.52834369 28.29925986 18.51813626 H 23.99371697 28.61580034 17.55953084 O 23.82270930 31.36011060 20.60637509 O 22.31122492 28.84355368 20.81029333 C 23.57027169 30.49701016 19.47757460 C 21.22581440 29.56195002 18.95017486 C 20.38022705 28.59225066 19.60045603 C 19.12373876 28.01444493 19.38339832 C 18.64615265 27.07905905 20.29034809 C 20.65422196 27.25853779 21.66517336 C 21.09362082 28.18588039 20.73969871 C 22.35542478 29.66490499 19.72118829 C 24.79205244 29.58253359 19.32000212 H 23.06256217 31.96099458 20.67142119 H 17.66400034 26.65224722 20.10615272 C 20.70565412 24.32515544 23.35364920 C 21.34712324 21.95012805 22.68127170 H 21.20653450 24.19578013 24.32790060 H 21.47179451 24.71479098 22.66535031 H 21.85575153 21.76298632 23.63809458 H 22.10543431 22.30660491 21.96946285 H 20.97185213 20.98682198 22.31073825 C 25.91996356 27.81896512 18.10061672 C 26.99211621 27.87957069 18.99496716 H 25.93619976 27.11018639 17.27277624 H 27.84883514 27.21779245 18.86848994 C 26.95809661 28.79070650 20.04936327 C 25.86094048 29.64019867 20.21587082 H 27.78916419 28.84361014 20.75300000 H 25.82884457 30.34803588 21.04068282 NAME = C6H5IN2:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C6H5IN2/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,4H2 # SMILES : IC#CCn1cncc1 # Smarts: Unknown # Reference code: VIHFAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.62665480 34.59917437 42.38468679 I 34.13965327 37.41206456 38.11568643 N 33.45360394 36.43693269 43.38366015 C 34.11939120 35.58463989 42.40149992 C 34.13853607 36.15216592 41.05828345 N 33.17250941 37.77461605 45.14433138 C 34.13813465 36.62488400 39.93915262 C 31.96576570 37.59116017 44.50625030 C 34.04294605 37.07343425 44.44454056 C 32.11398232 36.76845604 43.41346517 H 35.14682373 35.41752658 42.75705961 H 35.10545260 36.98146624 44.65063591 H 31.41932121 36.40439187 42.66613131 NAME = C18H26O8:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C18H26O8/c1-23-14(21)12(19)17-8-5-6-11(17)7-9-18(10-17,16(25-3)26-4)13(20)15(22)24-2/h11,16H,5-10H2,1-4H3/t11-,17+,18-/m1/s1 # SMILES : COC(=O)C(=O)[C@@]12CCC[C@@H]2CC[C@](C1)(C(OC)OC)C(=O)C(=O)OC # Smarts: Unknown # Reference code: KIMTUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.76824211 34.37899879 41.23722721 C 21.90689699 36.16419118 39.64198931 C 18.98217055 30.44378049 41.89456638 H 20.75374528 34.41193949 40.79894237 H 21.30018634 32.78448525 39.20499403 H 20.97271788 36.64110859 39.97999435 H 21.68550146 35.52904687 38.76876477 H 19.21506195 29.38584326 42.03820652 C 21.68477542 34.48308467 42.78626209 C 20.69850138 35.64290843 43.13556860 C 20.77199889 36.13135069 44.58744700 C 22.22033763 36.47617425 44.90310903 C 21.11520762 33.15466504 43.28506237 O 21.48579611 32.60285668 44.30276355 C 19.96053348 32.49716864 42.48641053 O 19.09081015 33.11073115 41.89549785 O 20.03327133 31.16115703 42.57554072 O 22.09651570 34.35161738 46.81299566 H 22.42815321 38.28418358 46.10907832 H 22.02645815 36.83834300 47.04884569 H 20.97411244 36.48469848 42.47952565 H 19.67791065 35.34635697 42.86123948 H 20.38973583 35.37869410 45.29138869 H 20.12792221 37.01775719 44.69221154 H 22.56435362 37.12561445 44.07418914 H 18.97185765 30.69887112 40.82741071 C 24.01875308 30.77030374 46.78390666 H 23.52315953 30.16602946 47.54829809 H 23.97025561 30.27406701 45.80621314 O 22.35214574 33.11594614 40.98118536 C 22.32460520 32.72286414 39.61337016 O 22.53744052 35.43274748 40.69229161 H 22.66809955 31.68347341 39.57793124 H 22.99844867 33.34356630 39.00326447 H 22.61501270 36.94480152 39.34254197 C 22.61008411 37.20467137 46.19697808 C 24.12218028 36.87544547 46.37528732 C 24.50086016 35.91162247 45.22247137 C 23.11179652 34.70513380 43.36698812 C 23.15344836 35.24896251 44.80740303 C 22.86420361 34.19166343 45.88554676 C 23.74820637 32.90680485 45.85611393 O 24.72770163 32.74172850 45.15382900 O 23.29379668 32.01347602 46.74984915 H 24.29574803 36.39744744 47.34839960 H 24.74872903 37.77614053 46.35305566 H 24.86965726 36.46911140 44.34756079 H 25.27992610 35.19071377 45.49324033 H 23.59332370 35.46062320 42.73099087 H 23.69666929 33.78560869 43.26529699 H 25.07058224 30.94147991 47.04576671 NAME = C20H28O4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C20H28O4/c1-13-11-16(21)22-20(13)12-15-18(4)9-6-8-17(2,3)14(18)7-10-19(15,5)23-24-20/h11-12,14H,6-10H2,1-5H3/t14-,18-,19-,20+/m1/s1 # SMILES : O=C1C=C([C@@]2(O1)OO[C@]1(C(=C2)[C@]2(C)CCCC([C@H]2CC1)(C)C)C)C # Smarts: Unknown # Reference code: KIPTAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.21277526 23.97261128 24.37385394 O 22.30397754 24.61299780 23.75916601 H 25.69829899 24.39579746 25.98979601 H 25.93743719 27.16065692 20.70272014 C 26.32173619 27.17226387 26.08671044 C 25.66803468 25.99648249 22.50178075 O 24.59929736 25.23486679 21.90304932 C 25.40562133 26.09487236 24.00086610 C 26.58999960 26.11675055 24.98417816 C 24.13741299 26.00012234 24.41697398 C 22.97471945 25.87093683 23.48002328 O 23.33683446 25.97255132 22.12583717 C 21.89728716 26.93762904 23.68184628 C 20.76809792 26.32051610 24.05156664 C 22.17974276 28.37953132 23.46670664 C 25.79813263 27.34427981 21.77600489 H 26.01676039 28.11119642 25.59536789 H 25.46909976 26.85624377 26.70532849 H 23.86996171 25.96229730 25.47337018 H 19.80795067 26.76990736 24.28841466 H 23.07186592 28.69066451 24.02953300 H 21.33134311 29.00355727 23.76846352 H 22.39453991 28.56987136 22.40474502 H 24.88898309 27.93879013 21.91325507 C 26.68317974 24.70577619 25.62067772 H 28.76351556 24.76465561 23.28735250 H 26.61082907 24.09078305 22.67345320 H 27.01497421 23.94756242 24.90120068 H 27.37878247 24.68385022 26.46570801 H 27.05573286 24.96380396 21.20938821 C 27.53716762 27.44562297 26.97343504 C 28.74513535 27.87636270 26.14284685 C 29.14708905 26.86432020 25.04428652 C 27.86940183 26.53863360 24.19775163 C 28.14650404 25.62260589 22.98651245 C 26.88183937 25.08248283 22.28718384 C 30.17501675 27.55814254 24.12697904 C 29.84729858 25.64728079 25.68143524 H 27.28698008 28.23275081 27.70014667 H 27.78107235 26.55602774 27.57477215 H 28.51245637 28.83978678 25.65639604 H 29.61313824 28.06435985 26.79430470 H 27.60444583 27.52863924 23.78872472 H 28.74716370 26.18296137 22.25861017 H 26.64638632 27.93346829 22.14044592 H 29.71780249 28.38918838 23.56960856 H 30.99790252 27.97224657 24.72700992 H 30.61948196 26.86532354 23.40016514 H 30.82975577 25.95286660 26.06853571 H 29.28968885 25.21853168 26.52063269 H 30.02259255 24.84173085 24.95641678 NAME = C25H22N2O3:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C25H22N2O3/c1-2-25-19-11-7-6-10-17(19)22(28)26(25)14-15-12-13-18-20(21(15)25)24(30)27(23(18)29)16-8-4-3-5-9-16/h3-12,18,20-21H,2,13-14H2,1H3/t18-,20-,21+,25-/m0/s1 # SMILES : CC[C@@]12[C@@H]3C(=CC[C@H]4[C@@H]3C(=O)N(C4=O)c3ccccc3)CN2C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: KITSIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.96787708 23.68317497 21.61761014 H 21.40318316 24.38158768 21.15549006 H 22.07485544 24.69377541 22.76800701 H 24.34647963 27.72954321 20.36302212 C 24.40753770 26.12203734 21.81832991 C 23.03726574 25.80792878 21.15496748 H 22.40181140 26.69985223 21.27379875 H 23.20007544 25.69330305 20.07082780 C 24.26880857 26.27332928 23.31367379 C 23.49251063 27.15705061 24.05219796 H 22.87962268 27.91874201 23.56831005 C 23.52779694 27.06031631 25.44692885 H 22.94025862 27.75390528 26.04857064 C 24.31037989 26.08941610 26.08428898 H 24.32000072 26.03859248 27.17278372 H 30.77398958 24.86715609 24.02658342 C 26.05026049 24.95363946 20.45762166 H 25.57644358 24.27842348 19.72495692 H 27.07017564 24.58362912 20.63652803 C 25.07881456 25.19445886 25.33866103 H 25.70392430 24.43999788 25.81539991 C 25.04072945 25.29916955 23.95312478 C 25.82129129 24.54624477 22.93391959 N 25.32294722 24.97363363 21.71444624 O 26.74415752 23.75326556 23.09064293 C 26.52987324 28.53274727 19.00447606 H 25.53090267 28.84771231 18.65838070 H 27.26371533 28.98671972 18.32870025 C 31.81678179 26.75245392 23.84008317 H 32.72822802 26.38944786 24.31453010 C 31.74002032 28.07176692 23.39146209 H 32.59013173 28.74246514 23.51329388 C 30.57555327 28.54351548 22.78682054 H 30.51136598 29.57004630 22.43306459 C 29.48958871 27.67989841 22.62709488 C 29.55738602 26.35507456 23.06958947 H 28.70765698 25.68485850 22.94644971 C 30.72380684 25.89855159 23.67932874 C 28.24007595 28.83029484 20.78571524 C 26.77119198 29.08018441 20.43578484 H 26.60627744 30.16753520 20.44720790 C 25.96023896 28.38584525 21.56031373 H 25.27177916 29.07738175 22.06371196 C 27.01801500 27.98266143 22.58846349 C 26.65745162 27.03457511 19.04260074 H 27.33936323 26.52170476 18.36383381 C 25.99991264 26.39999431 20.01861674 C 25.12275089 27.21262836 20.95104572 N 28.29037825 28.13613632 22.00050700 O 29.20121605 29.16282412 20.12189866 O 26.83898594 27.63019023 23.73340153 NAME = C27H22N2O4:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C27H22N2O4/c1-27(2)21-12-5-6-13-22(21)28(26(31)18-9-7-10-19(16-18)29(32)33)25(27)24-20-11-4-3-8-17(20)14-15-23(24)30/h3-16,25,30H,1-2H3/t25-/m1/s1 # SMILES : O=C(N1c2ccccc2C([C@H]1c1c(O)ccc2c1cccc2)(C)C)c1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: KIVYOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.90329579 27.25962111 37.10429594 H 32.24587016 25.44220861 35.54290648 H 33.46450056 25.18576201 33.37437281 C 36.81597064 27.88862659 30.90416053 C 36.37599372 27.75848275 29.59269491 C 36.50353968 26.52534901 28.94479561 C 37.07232917 25.44073066 29.61516370 C 37.51554637 25.55011496 30.93617632 H 36.16080874 26.41297758 27.91669040 H 37.17144472 24.48250292 29.10541846 O 38.41981417 25.08935640 33.63465871 N 37.71005996 27.14752462 32.89404609 C 37.37498456 26.78948559 31.57027640 C 38.21713270 26.28467600 33.84160630 C 38.50716480 26.87272203 35.19804842 C 39.48676131 27.84831950 35.38075720 C 39.69316048 28.35654592 36.66022525 C 38.97095775 27.91245479 37.76466669 C 38.02846177 26.90294446 37.57663015 C 37.80175260 26.38075337 36.30534622 C 34.50465815 27.99661963 35.85512519 C 33.43566139 27.11768989 36.16241864 C 33.76021614 25.96662649 34.07484372 C 34.80742882 26.80280228 33.74748761 C 35.23217018 27.83925264 34.62411861 H 37.94612367 24.70648725 31.46458245 H 39.15814517 28.35396027 38.74037780 H 37.45798565 26.53070524 38.42633384 H 37.05245279 25.60534972 36.15198875 H 35.29724131 26.66133660 32.78864830 H 35.93907978 28.61012061 29.06991604 H 35.22762125 30.23975472 30.82485655 H 37.66574449 30.46611718 30.25572810 O 41.42098965 29.70490479 35.88767421 O 40.68905396 30.03430903 37.92110424 O 37.63955856 30.59752078 34.94394254 N 40.68037713 29.44260740 36.83717228 C 37.29430017 28.55674724 33.17457704 C 36.83244945 29.12937381 31.77356145 C 35.47461751 29.84332544 31.81889371 C 37.91226915 30.10715011 31.26390003 C 36.33773349 28.70542110 34.34412123 C 36.61223707 29.73451412 35.24086266 C 35.88610273 29.89746134 36.44175955 C 34.86498166 29.03526089 36.74821539 H 38.19171427 29.11459360 33.45782054 H 35.50022078 30.69153479 32.51579269 H 34.66438083 29.17159826 32.12442829 H 37.99094757 30.97602356 31.93209883 H 38.89416294 29.61733162 31.21426279 H 40.07357586 28.23973438 34.55296000 H 36.15730553 30.70582620 37.12420707 H 34.31270703 29.14704837 37.68180627 H 37.78970215 31.17931755 35.70601392 NAME = C14H10N6:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H10N6/c15-7-10-5-8-3-1-2-4-9(8)6-11(10)12-18-13(16)20-14(17)19-12/h1-6H,16H2,(H2,17,19) # SMILES : N#Cc1cc2ccccc2cc1C1=NC(=[N]=C([N]1)N)N # Smarts: Unknown # Reference code: KIWZIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.98390592 72.10821057 73.45946362 H 25.36715900 72.51254368 72.46628167 C 25.53524097 73.00724137 74.43939634 N 24.89302829 72.91363071 75.61706586 H 24.15672358 72.87117213 78.00862551 N 26.78473864 73.48004351 74.24444317 C 29.26365386 74.75049457 74.00016152 H 28.62097067 74.57310516 73.13851225 C 30.55843595 75.28542974 73.81395355 C 31.06600694 75.61199623 72.53021346 H 30.43478831 75.44407308 71.65682057 N 26.84669967 73.90502907 76.58566051 N 25.03608353 73.35197223 77.88326880 H 25.61479591 73.58139023 78.68058694 C 28.76269684 74.44074410 75.25068252 C 27.38350051 73.90849543 75.36689197 C 25.60289658 73.38319413 76.65519687 C 32.33476276 76.13201852 72.38900496 H 32.71583389 76.37938978 71.39839849 C 33.15088415 76.34865370 73.52484410 H 34.15179082 76.76044488 73.39733965 C 32.68706175 76.04232276 74.78616471 C 31.38579951 75.50631632 74.96351751 N 29.09107296 74.10772360 78.88138863 C 30.87372607 75.17535576 76.23786907 H 31.49722055 75.32414996 77.11921965 C 29.59563294 74.65654017 76.40022955 H 33.31422505 76.20833208 75.66288316 C 29.21871127 74.33401153 77.74461925 NAME = C31H28N2O2(2):GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C31H28N2O2/c1-35-29(34)23-22-28-32(26-18-10-4-11-19-26)30(24-14-6-2-7-15-24)31(25-16-8-3-9-17-25)33(28)27-20-12-5-13-21-27/h2-23,28,30-31H,1H3/b23-22+/t30-,31-/m0/s1 # SMILES : COC(=O)/C=C/[C@@H]1N(c2ccccc2)[C@H]([C@@H](N1c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: KOBZIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.23809282 33.69021196 39.15810042 C 27.28311210 35.83655251 39.43187274 H 26.42522514 36.02254821 38.78519647 C 27.99165441 39.66692708 41.70940494 C 27.29662489 40.67829442 41.03635456 C 26.10752646 41.18920805 41.55736383 C 25.59464498 40.68435785 42.75331606 C 26.27615163 39.66486999 43.42145179 C 27.46822513 39.16002010 42.90312144 C 27.91020176 36.92004123 40.04223839 H 27.69298678 41.06839034 40.09762506 H 25.57687585 41.97771623 41.02363181 H 24.66138622 41.07591805 43.15769553 H 25.87305686 39.25461056 44.34744296 H 27.98921860 38.34951334 43.41283776 H 27.51994128 37.92017870 39.87133287 O 32.27363486 35.04706778 45.94289886 C 28.82730311 34.32908696 40.48101086 H 29.19117745 33.31902174 40.67091257 H 30.53718833 35.60584475 47.85884251 C 31.53817638 41.08993110 39.66417502 C 31.74445673 42.20112294 38.84894298 C 31.21477527 43.44394286 39.20532995 H 31.95792606 40.12090847 39.39349241 H 32.32517563 42.09840258 37.93222454 H 31.37846547 44.31203381 38.56702589 O 30.94849424 36.87121610 46.23947294 N 31.58760856 39.01723563 41.75673032 N 29.66046392 37.80403387 41.49043181 C 31.00951639 37.69161244 42.02395715 C 30.51524189 40.00435781 41.71942205 C 29.31744666 39.17973855 41.15555742 C 32.86204587 39.32939825 42.26257223 C 33.88918404 38.36665147 42.21293791 C 35.16525768 38.66473442 42.67832944 C 35.45984772 39.92807491 43.19687358 C 34.44944838 40.88684281 43.24546337 C 33.16260784 40.59604340 42.79295808 C 30.80587805 41.21044466 40.85058431 C 30.48211821 43.56974427 40.38604165 C 30.28373836 42.45803038 41.20602408 C 29.02524370 36.72278212 40.88329867 C 29.46412827 35.39992471 41.10273927 C 30.99778211 37.37385858 43.50033912 C 31.63280883 36.32701515 44.04247825 C 31.66701625 35.99780680 45.48132042 C 30.96033897 36.59699891 47.65248451 H 33.69139562 37.37946944 41.79845839 H 35.93975587 37.89918293 42.62933229 H 36.46148454 40.15860815 43.55706317 H 34.65557410 41.87901047 43.64758040 H 32.39698967 41.36580217 42.84656595 H 30.06835527 44.53622050 40.67378937 H 29.71366244 42.55585635 42.13126664 H 30.28921529 35.19756521 41.78079247 H 30.44875161 38.06961049 44.13789873 H 32.19687626 35.62655853 43.42371632 H 30.34572844 37.37954275 48.10615566 H 31.98400885 36.63456516 48.04569688 H 31.56793764 36.91429814 41.47608830 H 30.24434250 40.36340801 42.73241748 H 29.30432086 39.30581108 40.05731323 NAME = C6H8N2O2S2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H8N2O2S2/c1-5-4-7-6-8(2-3-11-6)12(5,9)10/h4H,2-3H2,1H3 # SMILES : CC1=CN=C2N(S1(=O)=O)CCS2 # Smarts: Unknown # Reference code: MOCVEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 15.35687195 16.02741568 22.01280852 C 14.80860702 15.50041377 23.58282102 C 14.03796597 14.21380563 23.57729292 O 14.26520518 16.13531530 21.06513636 O 16.54425139 15.30345603 21.59525091 H 14.61891240 13.39021883 23.13833517 C 15.15335909 16.20222549 24.69696435 H 13.78523547 13.94076552 24.60912492 H 14.83468607 15.78755960 25.65808772 C 16.14961297 18.00384363 23.70276960 S 17.04023498 19.52497415 23.72554153 C 16.66398096 19.81436855 21.96080002 C 16.47214690 18.42659158 21.35493933 N 15.82910999 17.63210741 22.41258520 H 17.49755882 20.35006960 21.49586749 H 15.75247309 20.42033172 21.88610907 H 15.82500428 18.45498942 20.46978952 H 17.43589084 17.96971747 21.08110585 N 15.84191720 17.38535300 24.79758602 NAME = C20H34O4(4):GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C20H34O4/c1-16(2)10-13(21)11-17(3)14(16)7-15(22)20(24)9-12-8-19(17,20)6-5-18(12,4)23/h12-15,21-24H,5-11H2,1-4H3/t12-,13+,14+,15+,17+,18+,19+,20+/m1/s1 # SMILES : O[C@H]1CC(C)(C)[C@H]2[C@@](C1)(C)[C@]13CC[C@]([C@H](C1)C[C@@]3([C@H](C2)O)O)(C)O # Smarts: Unknown # Reference code: KOPKUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.50987192 28.82157492 35.18626011 C 41.61558246 26.40546365 35.89423289 H 40.51654461 28.44429510 34.88209183 H 40.77876139 28.59728103 32.59540707 H 40.58967519 26.30414751 35.51200227 H 41.72946949 25.70848950 36.73653424 C 40.98156333 28.12106075 37.57043554 H 41.32384296 27.53222600 38.43500450 H 39.95899907 27.77624063 37.34182930 O 37.54227304 33.00588564 33.90341202 C 41.27803155 30.32989738 35.52817883 C 40.36364721 30.40207191 36.77504515 C 41.66774283 29.23114931 32.75302938 C 41.20222029 30.70924505 32.89562879 C 40.04741281 30.96685851 31.86636663 C 38.77456014 31.25139902 32.69499924 C 38.54059693 32.77402825 32.88036832 C 39.83870565 33.39384461 33.40759943 C 40.51992849 32.57580914 34.51489557 C 40.55911392 31.03481296 34.29681812 C 39.09409545 30.60379869 34.05224041 C 38.07783150 33.44527689 31.58546620 H 41.98041522 29.15653835 30.80172423 H 36.69696802 32.66055030 33.57364169 H 39.36109548 30.01525573 36.54011097 H 40.32085147 31.79271681 31.19942277 H 39.88817858 30.08484840 31.22668234 H 37.87848252 30.80984828 32.22959711 H 40.53586696 33.51583576 32.56781198 H 39.61576774 34.40410090 33.77957437 H 39.99042065 32.75747935 35.46092655 H 41.53602190 32.96458608 34.63366527 H 38.98695211 29.51094942 33.98604682 H 38.41350877 30.95735380 34.83360776 H 38.79027960 33.29863385 30.76299713 H 37.95525158 34.52468327 31.74360836 H 37.10901316 33.03404069 31.26170093 O 39.98049370 29.65367964 39.07700601 C 40.88145376 29.58641606 37.95636533 H 39.86281247 30.58925408 39.30448170 H 40.23558392 31.45173579 37.08355055 H 41.87113823 29.96238478 38.27381045 C 42.41457676 28.69895239 33.95561874 C 43.37959838 27.90365983 36.78967014 H 42.68515421 27.65465137 33.75166166 H 44.06047682 27.84970213 35.92989579 H 42.30635722 26.07660152 35.10613890 H 43.63350195 28.80391686 37.36019365 H 43.60183750 27.04334996 37.43709460 O 42.53340332 29.11830918 31.59871527 O 42.33768149 31.54979922 32.66517240 C 42.60845814 31.06138567 35.83762545 H 42.89304637 31.05197289 32.03349128 H 43.35552090 29.25072791 34.08891474 H 43.16778672 31.29742410 34.92599256 H 43.25955943 30.46984526 36.48627227 H 42.41787550 32.00784223 36.35900977 NAME = C22H26N2O5:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C22H26N2O5/c1-13(25)24-16-6-4-3-5-14(16)21-7-8-23-12-22(28-9-10-29-22)15(11-17(21)23)18(19(21)24)20(26)27-2/h3-6,15,17-19H,7-12H2,1-2H3/t15-,17+,18+,19+,21-/m1/s1 # SMILES : COC(=O)[C@H]1[C@H]2C[C@H]3[C@@]4([C@H]1N(C(=O)C)c1c4cccc1)CCN3CC12OCCO1 # Smarts: Unknown # Reference code: KUFXEO10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.53269417 30.07175300 44.53299437 C 34.94211808 31.41676502 44.71730892 C 36.06790506 33.75834763 45.02082912 N 35.11229133 34.58316539 44.26413198 C 35.47760055 34.30263963 42.86822316 C 35.96270220 32.81734761 42.80793603 C 36.10123734 32.37912038 44.30038334 C 37.31642458 31.51935280 44.55161335 C 38.65406907 31.87862325 44.64766442 C 39.61630580 30.87972222 44.83701677 C 39.22973832 29.54072638 44.91398680 C 37.88703401 29.16097697 44.81515443 C 36.94024492 30.17113029 44.64089293 C 34.34815167 31.61571650 46.16721996 C 33.35326400 33.99147965 45.98547186 C 33.69605217 34.27590963 44.51818876 C 34.82601506 28.90809604 44.27980301 O 35.38061370 27.81286868 44.23080556 C 33.33301435 29.05173850 44.05066632 O 32.04348516 33.38885646 46.03665187 H 34.10544892 31.52910509 44.02084974 H 37.05564168 34.22392760 44.86792138 H 36.29737851 34.97509944 42.57601039 H 34.63262226 34.50910658 42.19952417 H 35.26568268 32.16349622 42.26702610 H 36.92985945 32.74093530 42.29667209 H 38.95698183 32.92386640 44.57467474 H 40.66847385 31.14897303 44.92378586 H 39.98569828 28.76905926 45.05902541 H 37.58171698 28.12112749 44.86679114 H 33.29729611 31.30471381 46.11936523 H 33.08566866 35.13216104 44.19773192 H 33.33433238 33.39854723 43.94608330 H 32.95508626 28.07152678 43.74851942 H 32.81672804 29.35934655 44.96929788 H 33.09767085 29.78410110 43.26642115 C 35.76471116 33.70122136 46.50017667 C 34.38512193 33.07336802 46.67908371 C 35.01951696 30.68159990 47.16837387 O 36.02253799 30.90621516 47.81310625 C 32.13908238 35.11012993 47.57763076 O 33.25648620 35.23026704 46.69483970 C 31.17207195 34.26900418 46.75851132 C 34.96805060 28.47631047 48.02360524 O 34.33219486 29.51126734 47.24290675 H 35.77315879 34.71512289 46.92016635 H 36.52384140 33.10630670 47.02080971 H 34.11315357 33.05165879 47.74495497 H 32.42130335 34.60718040 48.52004160 H 30.48907041 33.66017042 47.36465608 H 35.94570825 28.22968851 47.59185428 H 35.09903807 28.79999856 49.06299000 H 34.29693904 27.61561522 47.96445077 H 31.77802637 36.12035832 47.80256906 NAME = C21H32N2O2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C21H32N2O2/c1-3-22(4-2)18-10-8-9-17-19(18)21(24)12-7-5-6-11-20(17,21)23-13-15-25-16-14-23/h8-10,24H,3-7,11-16H2,1-2H3/t20-,21+/m1/s1 # SMILES : CCN(c1cccc2c1[C@@]1([C@]2(CCCCC1)N1CCOCC1)O)CC # Smarts: Unknown # Reference code: KUHNAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.99575816 39.98426270 34.36251598 C 30.57368238 41.71499047 32.68139989 C 31.34312236 40.45571789 33.06151325 C 31.22732091 41.00281377 35.33286789 C 30.44066486 42.26954246 35.01638055 H 29.49437081 41.46905098 32.58864587 H 30.92618714 42.07133392 31.70542485 H 32.42986326 40.66601344 33.01745048 H 31.11354227 39.63775626 32.36654158 H 32.30881443 41.23776222 35.38345020 H 29.35940201 42.03853535 35.08812730 H 30.91353304 40.58565711 36.29847494 H 30.67985583 43.04152688 35.76093906 O 32.58327573 44.52648513 34.45574312 C 31.68423310 45.45663986 32.31332120 C 32.36768415 46.26163473 31.36838206 C 31.90609225 46.09150377 30.03298073 C 30.89771678 45.19031754 29.68269904 C 30.25604710 44.37940504 30.62478090 C 30.70044884 44.55252255 31.93175767 C 30.34858034 44.11951233 33.34546469 C 31.49377155 45.17961109 33.81576132 C 31.08015244 46.33509335 34.72452082 C 30.09373552 47.35670277 34.14983835 C 28.62350999 46.92512084 34.16666257 C 28.26200525 45.71208807 33.30225191 C 28.88142711 44.37444392 33.73705487 N 33.37785130 47.14728736 31.67810892 C 33.96256907 48.00267116 30.65175745 C 33.12897967 49.24501912 30.32407699 H 32.48842872 43.59337084 34.14003689 H 32.34377563 46.68283595 29.23196751 H 30.61129145 45.12935377 28.63175677 H 29.46006048 43.69122189 30.34433786 H 32.00765200 46.84684594 35.01586478 H 30.18251014 48.28458971 34.73581191 H 30.39326383 47.61758507 33.12175947 H 28.00583653 47.77678606 33.84065784 H 28.32662317 46.72061383 35.21033113 H 27.16776515 45.59359454 33.32972945 H 28.51659383 45.91478546 32.25058931 H 28.75875794 44.26414684 34.82575414 H 28.28922056 43.56130296 33.28423607 H 34.15310823 47.41677210 29.73697383 H 33.61777104 49.83990434 29.53981742 H 33.00747694 49.87810322 31.21209343 H 32.12700384 48.97321877 29.96809502 H 33.70713449 46.24451796 33.52801328 H 32.90483196 48.65539820 33.94325778 H 30.68388339 45.90339714 35.65840707 C 34.07686475 47.10269033 32.95800732 C 33.95660576 48.39099487 33.77490420 H 34.95165962 48.31137474 31.01761565 H 35.14511517 46.89533089 32.76253686 H 34.44277818 48.26483070 34.75222240 H 34.44039717 49.24122309 33.27420299 NAME = C24H32O4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(12-20(26)22(17)24)14-3-6-21(27)28-13-14/h3,6,13,15-19,22,25H,4-5,7-12H2,1-2H3/t15-,16+,17-,18+,19-,22-,23+,24-/m1/s1 # SMILES : O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C(=O)C[C@@H]2c1ccc(=O)oc1)C)C # Smarts: Unknown # Reference code: KUHPEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.86482061 45.89881686 45.47444981 H 46.90603188 47.20535477 47.62471659 O 51.54497369 42.33537180 39.45636995 O 53.51562756 42.14826161 38.37443927 C 51.56764760 45.60447602 43.69570517 C 50.31892552 44.87146558 43.19946692 C 49.07223986 45.58668246 43.78295102 C 47.94177051 44.98621737 42.95770505 C 48.51590392 44.70339108 41.56055604 C 50.02317228 45.01414777 41.66167020 C 50.36451913 43.38638305 43.60005062 C 50.95213596 44.26523299 40.74081328 C 50.69749383 43.02355288 40.24217578 C 52.21033341 44.83995990 40.36640935 C 53.09980615 44.17646841 39.57655995 C 52.82384217 42.85342742 39.07082337 H 52.48339420 45.10223588 43.34656549 H 47.99665047 45.31064566 40.80706751 H 48.29060747 43.65669134 41.31585550 H 50.15932638 46.08590464 41.43556845 H 51.23038058 42.89179670 43.14093771 H 50.45046083 43.26087936 44.68494523 H 49.46403824 42.83894193 43.28885982 H 49.78572227 42.45682856 40.42544448 H 52.45328984 45.84283013 40.72354282 H 54.05358581 44.61115461 39.28550128 C 49.01072974 45.66381837 45.30536178 C 51.58842283 45.70809758 45.22863354 C 50.37755390 45.08168398 48.05029703 H 47.62620998 45.61374816 47.79339868 H 48.95584319 44.63514334 45.69843804 H 51.75127072 44.70960991 45.66074042 H 51.33419164 44.57562150 47.86146778 H 50.28078222 45.19403774 49.13923133 H 49.57775194 44.40920097 47.71782612 H 51.57701542 46.62033200 43.26303273 H 49.13370308 46.63218658 43.40486022 O 50.46248188 49.53732308 49.39897821 C 51.57652186 47.24248808 47.88780089 C 51.62238014 48.71728841 47.48816957 C 50.37576425 49.46035258 47.96265313 C 49.10732756 48.74054057 47.49847781 C 49.06252870 47.24005745 47.84856312 C 47.77134215 46.59642475 47.31898817 C 47.77114116 46.42455529 45.79845876 C 50.31409557 46.34241599 45.81764932 C 50.33584026 46.46781425 47.37719905 H 51.57047473 47.18597874 48.98694649 H 52.49833591 46.73488113 47.56970248 H 51.70331459 48.83163421 46.39558152 H 52.51054390 49.19957745 47.92065207 H 50.38100181 50.48497593 47.54571914 H 49.01388800 48.89461811 46.41187009 H 48.22317808 49.23392385 47.93806198 H 49.05173055 47.17087433 48.94914093 H 47.74219293 47.41086385 45.30341928 H 50.27649034 47.37180299 45.41348384 H 52.46384349 46.30336773 45.52112085 H 49.64013434 49.93434132 49.72449360 NAME = C32H33OP:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C32H33OP/c1-20-13-22(3)30(23(4)14-20)28-17-27(33-7)18-29(31-24(5)15-21(2)16-25(31)6)32(28)34-19-26-11-9-8-10-12-26/h8-19H,1-7H3 # SMILES : COc1cc(c2c(C)cc(cc2C)C)c(c(c1)c1c(C)cc(cc1C)C)[P][CH]c1ccccc1 # Smarts: Unknown # Reference code: KUNGOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.97633653 48.85412021 54.19608955 H 42.51601989 50.25051230 46.98492145 C 44.51934571 46.79266659 48.21041581 C 43.93851849 47.81602173 47.45996480 C 44.25254539 49.16263243 47.67649065 C 44.12833749 45.35893915 47.96668074 H 43.39534052 45.28644929 47.15439713 H 44.99448112 44.73621850 47.70299886 H 43.79960266 50.09898669 45.77877226 H 43.21524433 47.55369641 46.68434608 P 43.97679253 46.49701393 51.72636587 C 45.58264923 45.71359274 51.30908872 C 47.37319048 44.07327897 51.52876079 C 46.24649292 44.71570033 52.06142329 C 46.09492619 46.05092899 50.03056000 C 47.22348684 45.41394739 49.52442951 C 47.86375486 44.41438154 50.26511017 C 45.80792039 44.30179347 53.42931097 C 46.52176372 44.75947893 54.55699347 C 46.07806234 44.40077326 55.83355084 C 44.69126419 43.45872849 53.59883493 C 44.28629595 43.12072047 54.89363791 C 44.95440546 43.59243987 56.02626541 C 43.91537948 42.94947906 52.41472758 H 43.25872711 42.11944475 52.70212464 H 44.57672867 42.61029164 51.60665211 H 43.27958003 43.74522467 51.99096370 C 47.72479596 45.65790792 54.41186033 H 47.98854203 46.11321023 55.37422267 H 47.54803615 46.46308350 53.68468786 H 48.60598416 45.10636211 54.05224625 C 44.45815220 43.26965027 57.41077805 H 45.26815101 43.31100906 58.15022446 H 44.00539113 42.27054966 57.45507089 H 43.68739469 43.98970175 57.72691760 C 45.17527505 49.46906428 48.67813945 C 45.44586246 47.12771543 49.22227208 C 45.78005557 48.47703871 49.45804971 H 43.68181958 44.91144184 48.86754687 C 46.75758679 48.86059319 50.53798720 H 47.01393642 49.92475339 50.47235090 H 47.68560242 48.27652003 50.47422989 H 46.33521624 48.67782834 51.53838594 C 49.64329086 42.82448115 50.39672130 H 50.04975080 43.20861054 51.34579509 H 50.46873395 42.51040425 49.75052449 H 48.99275769 41.95986738 50.60282153 C 44.15143096 46.94356928 53.34965360 C 43.11922289 47.50542852 54.20485635 C 41.88282934 47.98435283 53.72067776 C 43.35009870 47.56054248 55.59546585 C 41.16605504 48.52439692 55.96972525 C 42.38480849 48.05928717 56.46682906 O 48.95231931 43.83978080 49.67449891 H 41.68755024 47.96691330 52.64763704 H 44.29771338 47.18389650 55.98406683 H 42.58449956 48.08680380 57.53839310 H 40.41057260 48.92028325 56.64821436 H 47.62181039 45.68959715 48.54822686 H 47.85186149 43.30054524 52.12714753 H 46.62310702 44.77439869 56.70360417 H 43.41526004 42.47343838 55.01802520 H 45.10162888 46.76921571 53.85544700 C 43.60767553 50.24522787 46.85156945 H 43.98360943 51.23778259 47.12841037 H 45.43627642 50.51354248 48.86189861 NAME = C9H11N5O3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1 # SMILES : O[C@@H]1CO[C@H]([C@@H]1O)n1cnc2c1[N]C=N[C]2N # Smarts: Unknown # Reference code: KURGEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 77.23425757 69.74809593 74.18425123 H 76.63829973 69.60896862 78.86577493 C 76.95536281 70.61189056 75.17365796 H 76.81779705 71.65221692 74.87272746 C 76.99033059 69.09490467 76.91987394 O 78.26005593 67.77032083 69.58238619 O 78.32079001 66.00876670 72.13306324 C 77.79852622 67.27111914 72.47707693 C 78.76245463 68.33225035 71.89010676 H 79.61837348 68.44542332 72.58264163 C 79.22913672 67.62132812 70.61170692 H 80.21712700 67.98667768 70.28048941 C 79.29260839 66.16891245 71.06306239 H 79.02586327 65.48684922 70.24605848 H 80.28904038 65.90577834 71.45107038 H 76.97012375 67.90668167 78.59533576 N 77.51171732 66.72530206 76.10197619 N 77.68704167 67.35311367 73.93729199 C 77.73903314 66.32848549 74.86429862 H 77.95802144 65.31338885 74.55334362 O 78.16746036 69.56696458 71.57906920 H 77.75122945 69.89189311 72.42548189 H 77.88341621 68.66283747 69.70615675 H 76.78743068 67.41078861 72.05256491 N 76.86745930 68.84754572 78.24162875 C 77.38679954 68.49359705 74.64811904 C 77.28599380 68.08165677 75.98266955 NAME = C12H10Br2(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H10Br2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2 # SMILES : BrCc1c(CBr)ccc2c1cccc2 # Smarts: Unknown # Reference code: VUPXOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 17.27531527 19.43260553 19.40485618 C 14.33342542 21.58044603 18.54294402 C 12.45617499 19.58433939 19.25895527 C 12.10832102 20.52192799 18.25487139 C 10.84479157 20.47784270 17.61384488 H 10.13513103 19.70570459 17.91423375 C 10.51764776 21.38527063 16.63068386 H 9.54427847 21.34110113 16.14272265 C 13.05840187 21.53042770 17.88323760 C 14.63565940 20.63684416 19.53009440 C 13.68163017 19.64192191 19.87084812 H 13.94366839 18.91308117 20.63861248 H 11.73383592 18.81647803 19.53875980 C 15.92387179 20.61263570 20.27885998 H 16.42503069 21.57774067 20.36540675 H 15.80139272 20.17721578 21.27351961 C 11.45300171 22.37130808 16.24956761 H 11.19959812 23.08095090 15.46220804 C 12.68920281 22.44083596 16.85746908 H 13.39654125 23.19564419 16.51980289 C 15.30076679 22.65086087 18.17832072 H 14.81764294 23.60610844 17.96200081 H 16.08094339 22.80744548 18.92269084 NAME = C24H39P:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C24H39P/c1-16-14-25(15-17(16)2)21-19(23(6,7)8)12-18(22(3,4)5)13-20(21)24(9,10)11/h12-13H,14-15H2,1-11H3 # SMILES : CC1=C(C)CP(C1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: KUSGAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.24646371 48.98592310 33.93144436 C 23.11962868 46.15481606 33.28633193 C 23.87161386 45.19941424 32.54566438 C 23.42300817 44.85517644 31.26215657 C 22.21875329 45.31003090 30.73151651 C 21.36819752 45.96784240 31.62365115 C 21.75425392 46.34303998 32.91290013 C 20.60347499 46.76213624 33.87218981 C 19.55676258 45.61468432 33.82091378 C 21.01348283 46.85967182 35.35219804 C 19.90669973 48.06713840 33.43369102 C 21.77359801 45.02862861 29.29154149 C 20.52042851 44.12473522 29.30234218 C 22.86838202 44.32618845 28.47141018 C 21.43814055 46.36939394 28.60141712 C 25.06178879 44.36123461 33.09246496 C 24.65075981 42.87086732 32.93307210 H 22.70509433 48.89555692 32.97425046 H 24.04374362 44.19128572 30.66433472 H 20.34649814 46.18305666 31.31078109 H 18.75007098 45.81882623 34.53942017 H 20.01911685 44.65479069 34.08730891 H 19.10057999 45.50272452 32.83028800 H 20.11250022 47.01421277 35.96293132 H 21.69340335 47.68845190 35.57566533 H 21.49367525 45.93373280 35.69500067 H 19.02560060 48.25566283 34.06426120 H 19.56312563 48.00887972 32.39234119 H 20.56939008 48.93550891 33.51711453 H 20.73365462 43.17016543 29.80243719 H 20.19122866 43.90838513 28.27551040 H 19.68099460 44.59712216 29.82932941 H 23.10871817 43.33103395 28.87093435 H 23.79510673 44.91582055 28.43868997 H 22.52525411 44.18809582 27.43683666 H 20.63517221 46.90560841 29.12398936 H 21.11045651 46.19956294 27.56549764 H 22.31794007 47.02694987 28.57927539 H 24.52826468 42.57640323 31.88419390 H 23.70274358 42.67176714 33.45059553 C 24.44407115 49.89254511 33.79525210 C 24.20734727 51.37027912 33.85797906 H 22.53234612 49.37034571 34.67285644 H 23.76200226 51.65393978 34.82467290 H 23.49020385 51.68379091 33.08243858 C 25.53232548 47.75755795 33.53145200 C 26.36580261 44.58657761 32.29874652 C 25.32755388 44.54088550 34.59743271 H 26.41056243 47.28612896 33.99397901 H 25.48353966 47.40180470 32.48811691 H 25.42465432 42.22599759 33.37339156 H 26.75435643 45.60293291 32.42638401 H 26.21615493 44.41911412 31.22389936 H 27.14168673 43.88553241 32.63944987 H 25.71490957 45.52823750 34.86980183 H 26.07920939 43.80533149 34.91780861 H 24.41783296 44.36620080 35.18679753 C 25.61705619 49.26226797 33.58991521 C 26.95945595 49.89161105 33.37636932 H 25.12328594 51.95732790 33.72456005 H 26.92920156 50.98686154 33.40610675 H 27.38026340 49.59244018 32.40300622 H 27.67604962 49.55248734 34.14110024 NAME = C21H24N2O3:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C21H24N2O3/c1-6-26-20(24)15-9-12-18-17(13-15)22-19(23(18)21(2,3)4)14-7-10-16(25-5)11-8-14/h7-13H,6H2,1-5H3 # SMILES : CCOC(=O)c1ccc2c(c1)nc(n2C(C)(C)C)c1ccc(cc1)OC # Smarts: Unknown # Reference code: KUSTIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.51269236 33.70310992 27.64192324 H 27.70901216 32.76886046 28.16308294 C 27.00838019 33.71267712 26.33417624 C 26.98231827 31.32671715 26.19709475 H 26.70334260 30.58416804 25.44328673 H 26.36416031 31.18091499 27.09705589 H 28.04485978 31.19805187 26.45836024 N 28.88077651 37.90833886 28.92479281 N 26.62713718 38.13845385 28.71682183 C 27.75265514 34.91291846 28.29408252 H 28.12757640 34.89979862 29.31804306 C 26.73443658 34.93698846 25.70553646 H 26.32776922 34.92571522 24.69517465 C 26.97057901 36.13103366 26.37107349 H 26.73958273 37.07894211 25.88647611 C 27.50397456 36.13824395 27.66879935 C 27.67729620 37.40972872 28.39647080 C 28.51264327 39.01669142 29.68617545 C 27.10985623 39.14951831 29.51916986 C 26.40132065 40.17137470 30.14967018 H 25.32558881 40.27555142 30.01988030 O 25.13184184 42.31571575 31.50904191 O 27.12706472 42.92862124 32.41538768 C 27.10274341 41.05882136 30.96795259 C 28.49603814 40.90793846 31.15265832 C 26.33136514 42.14105555 31.63359667 C 26.46597235 44.02682814 33.09154608 H 27.05804805 44.17872502 34.00276343 H 25.45016921 43.71334079 33.36411083 C 26.44299683 45.27699984 32.22874497 H 26.00780177 46.11148599 32.79614510 H 25.83325789 45.12172353 31.33040920 H 27.45775523 45.56324192 31.92316102 C 30.30886556 37.56187355 28.59987188 C 31.01127886 38.83352130 28.08002238 H 31.02038865 39.65359254 28.80267678 H 30.51331985 39.19287961 27.17007122 H 32.05207101 38.59401061 27.82799278 C 30.97903781 37.01275966 29.87137487 H 30.47312462 36.09567574 30.20017351 H 32.03000927 36.76890979 29.66758440 C 30.43629811 36.51516284 27.48357683 H 30.08939864 35.52190212 27.77919051 H 31.50197394 36.43732780 27.23240076 H 29.89890853 36.81037472 26.57478725 H 29.01600086 41.59921753 31.81159063 C 29.21339281 39.89820217 30.52419039 H 30.28016532 39.81079108 30.71372400 H 30.95218155 37.72797309 30.70111462 NAME = C21H28O2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H28O2/c1-3-4-15-21(18-13-9-6-10-14-18)16(2)20(22)23-19(21)17-11-7-5-8-12-17/h5,7-8,11-12,18-19H,2-4,6,9-10,13-15H2,1H3/t19-,21-/m0/s1 # SMILES : CCCC[C@]1(C2CCCCC2)[C@@H](OC(=O)C1=C)c1ccccc1 # Smarts: Unknown # Reference code: KUVPAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.20371816 19.01566360 33.95927386 H 35.59136866 22.48838016 33.59856886 H 37.42710783 22.25080172 33.34690331 H 41.70403456 18.10226101 33.61081334 H 41.90841457 19.85026807 33.82719491 H 40.35099239 19.19388063 33.28967087 O 35.77809765 21.15098191 37.32657322 O 34.31758446 22.17069408 35.93927077 C 37.14383359 19.15782023 37.21776419 C 36.34219579 18.46666651 36.29874575 C 36.39611857 17.07631166 36.21862823 C 37.24774424 16.35427476 37.05802348 C 38.03262736 17.03161723 37.99120082 C 37.97200970 18.42314556 38.07250169 C 37.14986175 20.66722824 37.29407344 C 35.43936028 21.77666254 36.15481404 C 36.65482352 21.85170672 35.29275325 C 37.85806107 21.44451078 36.10951946 C 38.59163009 22.70929839 36.69983887 C 39.31191522 23.54600144 35.62881641 C 40.12736237 24.68736930 36.25066702 C 38.50661508 24.77479458 38.18134138 C 37.69848279 23.63714750 37.54568680 C 38.83370296 20.55998932 35.30291890 C 40.13431175 20.15042368 36.01135734 C 40.76887775 18.88449974 35.42102171 H 35.66483758 19.01453106 35.64374725 H 35.76681883 16.55313405 35.49880728 H 37.28812142 15.26716378 36.99330591 H 38.68567676 16.47670107 38.66463787 H 38.57705322 18.94858180 38.81352953 H 37.59707465 20.96162459 38.25359584 H 39.36447994 22.29957405 37.37575941 H 38.56425546 23.97189713 34.93935944 H 39.97565689 22.91715118 35.01981222 H 40.94275555 24.25917413 36.85897837 H 39.22864161 24.34950030 38.89995419 H 37.17771777 23.07839530 38.33556143 H 36.91110118 24.06978490 36.90570825 H 39.07723152 21.07883781 34.36549901 H 38.28912741 19.65438092 35.00023816 H 39.94484187 19.96906614 37.07884341 H 40.86421933 20.97557105 35.97311789 H 40.05282146 18.05265018 35.52441621 H 41.64183954 18.61114698 36.03409033 C 39.26086539 25.59259881 37.12981597 H 40.61149003 25.27294814 35.45496367 H 38.53328330 26.12701184 36.49545433 H 39.87825830 26.36479977 37.61234684 H 37.83656025 25.42299870 38.76498360 NAME = C26H20O4Se:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C26H20O4Se/c1-29-23(27)15-22(25(28)30-2)31-26-19-12-6-3-9-16(19)24(17-10-4-7-13-20(17)26)18-11-5-8-14-21(18)26/h3-15,24H,1-2H3/b22-15+/t24-,26- # SMILES : COC(=O)/C(=C\C(=O)OC)/[Se][C@]12c3ccccc3[C@H](c3c1cccc3)c1c2cccc1 # Smarts: Unknown # Reference code: KUXGIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.32187662 21.31805660 23.48707084 C 31.05830462 20.90774040 22.27657695 H 31.05127548 19.83910759 22.48970548 C 32.04328855 21.44502740 21.43941978 H 32.80465750 20.80024751 20.99857684 C 31.16538268 28.40156516 20.73390104 H 31.89718408 27.71594808 20.31487123 C 30.18089044 27.98004621 21.55440863 C 31.29419856 29.81326018 20.34524887 O 30.56452758 30.73436231 20.67442531 O 32.37787684 29.96954061 19.52960397 C 29.12087360 28.91017045 22.09432680 O 28.01339586 29.01078334 21.61145540 O 29.54873581 29.52917658 23.21304682 C 28.63769583 30.51809408 23.74044917 H 28.52545871 31.33512629 23.01725385 H 27.65718417 30.07210678 23.94580667 Se 29.82456438 26.21118922 22.15243164 C 31.24987340 25.11442719 21.31372676 C 31.06770488 23.64593225 21.73611830 C 30.08994176 23.11109748 22.56736512 H 29.32201742 23.74278357 23.01444326 C 32.04598066 22.80767176 21.17178609 C 31.21641452 25.08405652 19.77652004 C 30.31694973 25.72775659 18.93288076 H 29.52443748 26.35187662 19.34339493 C 30.43442958 25.56539564 17.54829170 H 29.73310000 26.07594433 16.88904964 C 31.43640268 24.75825799 17.01194153 H 31.52205448 24.63897319 15.93207906 C 32.32435543 24.08817057 17.85952510 C 32.20744390 24.24862162 19.23526462 C 32.68214202 25.46866215 21.74662723 C 33.08045785 26.45319776 22.64482277 H 32.34099906 27.09237821 23.12503062 C 34.44022120 26.61707698 22.93002745 H 34.75054556 27.39368966 23.62846153 C 33.64238508 24.62487998 21.16416197 C 33.04351071 23.54169837 20.28617351 H 29.10273281 30.87793384 24.66183461 C 32.60238848 31.31597705 19.07562164 H 31.73595778 31.68481663 18.51206957 H 33.48561424 31.26359338 18.43298486 H 32.78350882 31.98681627 19.92522005 H 33.09607760 23.43565617 17.44896148 C 35.39378312 25.79663986 22.32949056 H 36.45128053 25.93234977 22.55523085 C 34.99348526 24.78830845 21.44697602 H 35.73119805 24.12675602 20.99090491 H 33.79871217 22.87549933 19.85439365 NAME = C26H29NO7:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C26H29NO7/c1-25(2,3)34-24(31)27-10-15(28)33-26(23(30)32-11-12-7-5-4-6-8-12)20-14-9-13-16-17(14)21(26)19(16)22(29)18(13)20/h4-8,13-14,16-21H,9-11H2,1-3H3,(H,27,31)/t13-,14+,16-,17+,18+,19-,20-,21+,26+/m1/s1 # SMILES : O=C(OC(C)(C)C)NCC(=O)O[C@@]1(C(=O)OCc2ccccc2)[C@H]2[C@@H]3[C@@H]4C[C@H]2[C@@H]2[C@H]1[C@H](C3=O)[C@H]42 # Smarts: Unknown # Reference code: KUZWAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.52823112 51.97676370 50.47618116 O 37.73639852 49.35841639 51.82618756 O 39.79408362 49.77355055 52.69732541 N 41.59553871 53.89479888 50.27505172 H 41.03129615 54.25711705 49.51449142 C 37.57399001 54.03647328 53.62325056 C 36.59093602 53.51784890 52.58722923 H 36.37282919 54.22895881 51.78668058 H 34.41742171 53.35583663 53.31132312 C 38.19548711 51.52541930 52.83193410 C 36.92069756 52.04424631 52.15005671 H 36.87939567 51.84828838 51.07684899 C 35.75737437 51.50607028 53.03925288 H 34.97911984 50.90856832 52.55686537 C 39.87525489 52.57589165 51.47027770 C 40.95443965 53.65101924 51.53898258 H 40.49534345 54.56877509 51.93527785 H 41.71549492 53.33025509 52.26235377 H 42.90225241 52.82861233 46.05124505 C 38.53015436 50.09913266 52.36805770 C 40.25918652 48.48043779 52.20877711 H 39.96056830 48.39749855 51.15382332 H 42.13235537 50.26141538 51.31075238 C 35.62292279 51.57951026 55.45833971 H 36.03884241 51.36916615 56.45334218 H 34.54980868 51.33905477 55.46742213 C 35.90905984 53.00123471 54.96662012 H 35.51158924 53.83136361 55.56151737 C 37.45200239 53.04323502 54.77781509 H 38.02827024 53.34527825 55.65651585 C 35.42638094 52.96751250 53.48088363 C 36.37612003 50.88228215 54.32031283 H 36.39662007 49.78769164 54.33866762 C 37.77170934 51.55760887 54.31787367 H 38.51442008 51.09093674 54.97435510 H 39.75005668 47.68356806 52.76776959 O 38.18139205 55.08789751 53.61142182 O 43.31518972 52.42747895 50.67249738 O 42.91848919 53.31791989 48.58074397 C 42.67647383 53.12973816 49.90215360 C 44.01206420 52.58256290 47.90465497 C 45.36483278 52.98010430 48.49982758 H 45.48576458 54.07125336 48.48092947 H 46.17177335 52.53848220 47.89944630 H 45.46536889 52.63126094 49.53229952 C 43.88851707 53.07728284 46.46328369 H 44.02122982 54.16559600 46.41406367 H 44.65568395 52.60535075 45.83626644 C 43.75625671 51.07511880 47.98270499 H 42.74782744 50.83898250 47.61845759 H 43.85757311 50.69950055 49.00555820 H 44.47989339 50.54863881 47.34588786 C 41.74743111 48.42026762 52.38700896 C 42.33412770 47.35810671 53.08263805 C 43.72111554 47.28570359 53.22796331 H 44.16676755 46.45136172 53.76976938 C 44.53124113 48.28733646 52.69222966 H 45.61343299 48.23783201 52.81404913 C 43.95090494 49.35749863 52.00577895 H 44.56731646 50.15647836 51.59519491 C 42.56852477 49.41884488 51.84613708 H 41.70055563 46.58161722 53.51499652 NAME = C25H31NO5:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C25H31NO5/c1-16(2)22-25(19-11-7-5-8-12-19,20-13-9-6-10-14-20)31-24(30)26(22)23(29)18(4)21(28)17(3)15-27/h5-14,16-18,21-22,27-28H,15H2,1-4H3/t17-,18+,21-,22+/m0/s1 # SMILES : OC[C@@H]([C@@H]([C@H](C(=O)N1C(=O)OC([C@H]1C(C)C)(c1ccccc1)c1ccccc1)C)O)C # Smarts: Unknown # Reference code: LACTOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.67181755 22.25069507 35.29952286 C 31.75450235 21.19759988 35.26715770 H 32.10874863 20.17371093 35.38550314 C 30.39633919 21.45112908 35.08319624 H 29.68254106 20.62813838 35.06014965 C 29.95620130 22.76691378 34.91799333 H 28.89775086 22.97512072 34.76338949 C 30.86978876 23.81735383 34.93987415 H 30.52226948 24.84008043 34.78786215 C 33.18879822 24.74467353 35.17453872 C 33.14296630 25.49941224 33.83802290 C 33.46960658 24.77615067 32.68062353 C 33.47157669 25.39112988 31.43291952 C 33.14106725 26.74397739 31.31683002 H 33.13956244 27.22695312 30.33998641 C 32.81461087 27.47010184 32.45930504 C 32.81659207 26.85338391 33.71401483 H 32.56581470 27.45717313 34.58464979 C 33.05862707 25.66067950 36.42093036 H 32.39997214 26.50905881 36.21429842 C 32.56896696 25.00550389 37.73852767 H 31.63323666 24.49202319 37.46632847 C 32.22225844 26.07785980 38.78069129 H 31.54333862 26.83904356 38.37520118 C 33.52373424 23.96763872 38.34122163 H 33.71866182 23.12414710 37.67010133 H 33.11929106 26.59752625 39.14390269 H 31.73658155 25.61277119 39.64888873 H 33.08822370 23.56062955 39.26313545 H 32.55864018 28.52672173 32.38386985 H 33.73217222 22.04962155 35.43810929 H 33.72673435 23.72037614 32.76320935 H 33.72972028 24.81230369 30.54633047 O 34.57114843 24.24683439 35.31958317 C 35.32219715 25.18064383 35.96193397 O 36.52378416 25.12172440 36.04004310 N 34.44457450 26.15155124 36.50049209 H 34.48866905 24.41954880 38.61248839 C 36.70186837 27.57879079 38.32153302 H 37.77809459 27.77898422 38.38639107 H 36.55024426 26.51817372 38.55566964 C 34.73299391 27.48300851 36.80550795 O 33.79329665 28.25673790 37.00334101 C 36.18547444 27.90613137 36.90636580 H 36.76038292 27.30532049 36.19203133 C 36.31964973 29.39735615 36.51405575 H 35.88902961 29.50392363 35.49653252 O 35.59081174 30.24112567 37.41899717 H 34.68132864 29.87494889 37.42335555 C 37.76823955 29.90887898 36.44605019 H 38.20139240 29.86462884 37.45900798 C 38.62606552 29.07236030 35.48943209 H 38.74496504 28.03456964 35.82600353 H 38.19217537 29.04542097 34.47830368 H 39.63217982 29.50370827 35.40457933 C 37.79644850 31.38934575 36.01550790 H 37.22518789 31.49662962 35.06904587 H 38.83535098 31.67755940 35.79638630 O 37.33218056 32.30073105 37.00061307 H 36.49224230 31.92395221 37.32804728 H 36.19263375 28.19115527 39.07538662 NAME = C2H5N5:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C2H5N5/c3-2-6-5-1-7(2)4/h1H,4H2,(H2,3,6) # SMILES : Nn1cnnc1N # Smarts: Unknown # Reference code: VUPTAC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 34.77182154 20.92977705 29.17596727 N 32.83887839 20.28548292 27.86290760 H 32.43657489 19.63855659 28.53899277 N 35.24980514 19.67289537 29.56652921 H 34.60829587 19.25606426 30.24427696 H 35.28825327 19.06816259 28.74267654 C 35.39295645 22.13674914 29.41231958 H 36.29682092 22.21950980 30.00523991 C 33.67034727 21.25128150 28.41325622 N 34.72851529 23.10961719 28.84394759 N 33.62277475 22.54939507 28.20507481 NAME = C23H24O8:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C23H24O8/c1-22(2,25)18-7-12-14(30-18)6-5-11-20(12)31-19-10-29-15-9-17(28-4)16(27-3)8-13(15)23(19,26)21(11)24/h5-6,8-9,18-19,25-26H,7,10H2,1-4H3/t18-,19-,23-/m1/s1 # SMILES : COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(O)(C)C # Smarts: Unknown # Reference code: LAKGEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.89202549 33.13396962 27.92163826 H 26.65225607 32.98182139 30.09043390 H 22.93585558 32.60958015 29.78593255 H 23.81473428 33.16631852 31.23317158 H 24.41843482 31.77412811 30.31260161 H 23.89743419 32.94262114 27.50048443 H 25.45057201 32.18892224 27.93321873 O 31.75390010 37.00867892 28.12239004 C 30.89092146 38.13211387 27.93575460 C 29.92853629 38.32450532 29.08972300 O 29.10938050 37.13434678 29.15225297 C 28.48176460 36.84811655 30.31851115 C 27.54763676 35.81960070 30.30145525 C 30.72322551 38.57611567 30.38074121 O 31.29496872 39.87912682 30.29043966 C 27.04795787 34.94626552 29.18885668 C 26.14234337 33.94791002 29.94500540 C 24.74762220 33.70251510 29.33256687 O 24.06545251 34.95979090 29.18585278 H 31.48306225 39.05569116 27.82775758 H 30.34981842 37.93502057 27.00234498 H 29.28137548 39.19569998 28.89381901 H 26.46758168 35.53272122 28.45975215 H 27.85389822 34.43687004 28.64652275 H 23.97001070 35.33543026 30.07749601 H 25.40886110 33.83998678 27.26037224 C 26.84259623 35.51967236 31.46420861 C 27.01702691 36.20741197 32.67215516 C 27.96267686 37.21955447 32.67820525 C 28.71529680 37.54624813 31.53164975 C 29.75591059 38.55657551 31.57669486 O 29.92458954 39.37215541 32.48703588 O 25.95069826 34.50931913 31.29673054 H 26.44468627 35.94200618 33.55822740 H 28.16888119 37.78356426 33.58745957 H 35.90870192 33.11095322 30.22934311 H 34.34974583 33.24973421 29.35617701 C 31.77571148 37.49243451 30.52129613 C 33.74383887 35.48931710 30.75668892 C 33.20155264 35.80098138 29.51550489 C 32.22312345 36.79909905 29.39606228 C 35.16352940 33.81231967 29.84139747 O 34.69457439 34.53938025 30.97098811 H 33.52040525 35.29046569 28.61018159 H 35.63767343 34.47671712 29.10130086 H 31.11871169 40.27092424 31.17462845 C 32.33489804 37.17217149 31.77356391 C 33.30504722 36.19163673 31.91255129 C 33.46491623 36.50031000 34.26335562 O 33.89406991 35.82273002 33.08961483 H 31.99017850 37.72113966 32.64759674 H 34.04230406 36.06587127 35.08551907 H 32.38940091 36.34630040 34.45073800 H 33.66884301 37.58204479 34.20581343 NAME = C20H25F6NS:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H25F6NS/c21-19(22,23)18(20(24,25)26)15-13-1-2-14(6-13)16(15)27(28-18)17-7-10-3-11(8-17)5-12(4-10)9-17/h10-16H,1-9H2/t10-,11+,12-,13-,14+,15+,16-,17-/m0/s1 # SMILES : FC(C1(SN([C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C(F)(F)F)(F)F # Smarts: Unknown # Reference code: LAKHEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 30.78256026 48.88691968 56.11018737 H 30.77498839 46.24791618 55.76538638 C 30.22482260 43.85197714 61.47940402 C 30.24904183 44.77249927 60.24679062 H 29.21770950 43.87798151 61.92283804 H 29.51187521 44.44215426 59.49837804 H 29.97675808 45.79686431 60.54469698 C 30.56733980 42.41612367 61.04906210 C 31.96462593 42.40394267 60.40767394 C 33.00595332 42.88969233 61.43076200 H 30.54300977 41.74100468 61.91900554 H 32.21409816 41.38309020 60.07932240 H 33.02224447 42.21653440 62.30244300 H 34.01494431 42.86257573 60.98853959 F 32.66463243 49.96425479 56.27149701 C 32.45863336 44.85962037 56.12379019 C 33.79794107 44.72667830 55.36960744 C 34.04888004 46.17414360 54.84752861 C 32.85148203 46.96796307 55.41960139 C 31.71837972 45.93030416 55.30644019 H 31.93019122 43.91527582 56.28632082 H 33.71059830 44.01136529 54.54174587 H 34.60441322 44.36519594 56.02363491 H 34.02997610 46.20883163 53.75021264 H 35.01454763 46.58706626 55.16832931 H 32.69740648 47.92487752 54.91622508 H 31.52675661 45.62677916 54.26810958 S 30.91353665 47.20628555 58.55209022 C 32.32803407 48.12045948 57.80680107 C 33.09665757 47.06431009 56.95394371 C 32.73039466 45.61307162 57.44952321 N 31.56967488 45.61549061 58.35400374 C 33.28651750 48.69603642 58.89746816 F 34.21106593 49.54897800 58.37506951 F 33.98756122 47.69637836 59.49071654 F 32.63860571 49.36243672 59.87459658 C 31.72218921 49.29972139 56.98747925 F 31.12680494 50.20705636 57.80278648 C 31.64858716 44.78328179 59.59583087 C 32.67879934 45.25398700 60.64383511 C 32.65924364 44.32243277 61.87053997 C 31.25904010 44.34291692 62.50719480 C 31.97762751 43.33189386 59.17843086 H 34.16448140 47.25316539 57.12036220 H 33.58830861 45.17398920 57.98028219 H 32.44341187 46.28432915 60.94603525 H 33.68824379 45.26769761 60.20605498 H 33.40328107 44.67656928 62.60077710 H 31.00978297 45.36293185 62.83957194 H 31.23855204 43.70088053 63.40203709 H 32.96687381 43.28121748 58.69918497 H 31.23842282 42.99684002 58.43464733 NAME = C23H33NO2Si:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C23H33NO2Si/c1-17(2)24(18(3)4)23(25)26-22(27(5,6)7)16-15-20-13-10-12-19-11-8-9-14-21(19)20/h8-18,22H,1-7H3/b16-15+/t22-/m0/s1 # SMILES : CC(N(C(=O)O[C@@H]([Si](C)(C)C)/C=C/c1cccc2c1cccc2)C(C)C)C # Smarts: Unknown # Reference code: LAKTOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 44.70768249 44.10269480 49.64170322 O 46.76638985 43.63813423 51.34569600 O 48.92998526 43.35124901 50.65701346 N 48.23476508 42.60792722 52.72732599 C 46.52392199 44.45989267 50.16387401 H 47.19475217 44.12201545 49.35867669 C 46.76959367 45.89677178 50.45898895 H 46.29832600 46.29470776 51.36357401 H 48.01404646 46.25845247 48.82077532 C 44.35544715 45.11656180 48.09742713 H 43.32931861 44.94647080 47.74302343 H 44.47552920 46.19020845 48.29491339 C 43.55421332 44.60119734 51.04422185 H 43.61855661 45.67851441 51.24982372 H 43.80339575 44.06370562 51.96910248 H 42.50996493 44.37113232 50.79060392 C 44.55953503 42.26079045 49.28662778 H 44.81231608 41.66670443 50.17469483 H 45.23828727 41.96159927 48.47617301 H 43.53545884 42.00162287 48.98345711 C 48.06397980 43.21281166 51.51127223 C 47.19427124 42.50828315 53.77354577 H 47.71246750 42.00922143 54.60480841 C 46.73495395 43.87174654 54.30712470 H 47.59810846 44.48945246 54.58581967 H 46.11325758 43.73011795 55.20194343 H 46.14572387 44.41845303 53.56285068 C 46.02441594 41.59593988 53.38219612 H 45.41385396 42.04446482 52.59113743 H 45.38070842 41.41907309 54.25494030 H 46.39134061 40.62467242 53.02669745 H 48.97652593 40.28219523 54.16701441 H 49.06746629 40.03488560 52.40626965 C 47.49291217 46.71042464 49.66935471 C 47.64481892 48.15574122 49.85419008 C 46.57942341 48.92953801 50.30002920 H 45.61968827 48.44692880 50.48642468 C 46.69592373 50.32296491 50.47205986 H 45.83475136 50.89416012 50.81920927 C 47.87952710 50.96334198 50.17712105 H 47.97085344 52.04440369 50.29144848 C 48.99923336 50.22680568 49.71353786 C 48.89317514 48.80290820 49.55714029 C 49.57478044 42.06201103 53.01908178 H 50.14169239 42.24882489 52.09897554 C 49.53345718 40.54868037 53.25670280 H 50.55360680 40.15912850 53.37367617 C 50.26058588 42.82059259 54.16091270 H 50.30734903 43.89398362 53.93784854 H 51.28727513 42.45404056 54.29423353 H 49.73987333 42.69004833 55.12101018 C 50.23042128 50.86559457 49.41289391 H 50.29785019 51.94832800 49.53065631 C 51.32215126 50.14066257 48.98838861 H 52.26141514 50.64519546 48.76176640 C 51.22797289 48.73724295 48.85796435 H 52.09877670 48.16393512 48.53987956 C 50.04517799 48.08600186 49.14035681 H 50.00055843 47.00081453 49.06071434 NAME = C28H30N2O3:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C28H30N2O3/c1-20(22-8-6-5-7-9-22)30-15-14-23-16-26(32-3)27(33-4)17-25(23)28(30,19-29)18-21-10-12-24(31-2)13-11-21/h5-13,16-17,20H,14-15,18H2,1-4H3/t20-,28+/m0/s1 # SMILES : COc1ccc(cc1)C[C@@]1(C#N)c2cc(OC)c(cc2CCN1[C@H](c1ccccc1)C)OC # Smarts: Unknown # Reference code: LAKVIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.95506815 41.45774545 30.19876596 C 12.25693062 40.13513548 31.39691286 H 12.36160959 39.35762698 30.62788058 H 11.53950582 40.86838819 31.00322685 C 11.76209729 39.52244611 32.67860077 C 11.16160171 40.28765170 33.68441317 H 11.01160574 41.35702334 33.53756084 C 10.75019939 39.71824256 34.89141982 H 10.29036993 40.35253851 35.64617769 C 10.93026945 38.34632425 35.10805611 O 10.57337517 37.68420075 36.25187280 C 9.97490125 38.44302713 37.29580522 H 10.65173145 39.23067609 37.66501361 H 9.02700832 38.90246027 36.97215694 H 9.77372337 37.73246193 38.10375752 C 11.50515892 37.56013011 34.10065576 H 11.63084667 36.49152218 34.27116357 C 11.90802831 38.14668821 32.90878924 H 12.35786334 37.52012333 32.13961849 N 14.68586100 39.91862475 31.94643115 C 15.13788971 38.96842530 30.91542121 H 14.39753503 39.02344361 30.10324039 C 16.50200505 39.32385732 30.28363079 H 16.50457566 40.35329349 29.90573987 H 16.71129144 38.65722334 29.43849618 C 15.13135601 37.51880874 31.40035759 C 15.21222828 36.48619812 30.45429822 H 15.26548236 36.73052922 29.39146102 C 15.20622193 35.14810058 30.84507013 H 15.25694842 34.36374114 30.08956254 C 15.12618832 34.81406284 32.19884312 C 15.03817654 37.16996165 32.75130024 C 12.38804069 44.14515430 33.04609921 O 11.60871997 45.22854335 32.77240648 C 11.06105358 45.32388494 31.46143428 H 11.85057379 45.36068100 30.69422126 H 10.38246304 44.48290467 31.24439847 H 10.49381533 46.25951520 31.44549243 C 12.93789318 44.09513969 34.35497104 O 12.60115188 45.12908158 35.17482206 C 13.13668003 45.12197905 36.49283114 H 12.73844815 46.01783308 36.97911487 C 13.77728070 43.03973862 34.69413815 C 14.06898797 42.00886636 33.78590354 C 13.49686708 42.04027987 32.51858479 C 12.67543780 43.12111914 32.15306555 H 12.26013301 43.15715463 31.14776717 N 14.19781932 41.87078953 29.13767454 C 15.02610090 40.90711195 34.13816160 H 15.77721715 41.27187605 34.85417206 H 14.49378272 40.06613640 34.61376041 C 15.70309527 40.41949875 32.86513950 H 16.38543298 39.59038968 33.09052614 H 16.31879241 41.23716385 32.43761025 H 17.32096191 39.20260819 31.00379222 H 15.12042357 33.76895278 32.50797496 C 15.03991109 35.83131413 33.14850422 H 14.95840701 35.58586467 34.20772672 H 14.91231829 37.95009724 33.49855738 H 12.81798272 44.22890354 37.05444661 H 14.23746147 45.17143229 36.48324799 H 14.23445182 43.00389525 35.68174734 NAME = C20H28O6:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1 # SMILES : C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)([C@@H]2O)[C@]1(O)OC(=O)[C@@]23CCCC([C@H]2[C@@H]1O)(C)C # Smarts: Unknown # Reference code: LAKYIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.46783843 42.42141258 40.00445792 O 47.02153198 44.62347424 40.63011632 H 41.16239875 44.94970176 39.60406145 C 42.06639657 44.08603715 37.08973301 H 41.87438530 43.96804669 36.01203721 H 41.46247383 43.31372217 37.59774597 C 43.55896763 43.80465942 37.36395931 C 43.81217943 43.96770387 38.89834102 H 43.24820077 43.15683621 39.38926793 C 45.28154493 43.78377365 39.29641354 H 45.94869318 43.99397760 38.44649547 C 45.67725817 44.81337851 40.36114779 C 43.86000610 42.34874493 36.96789550 H 43.63147573 42.19155695 35.90407859 H 43.25274560 41.64359759 37.55293495 H 44.91420323 42.08549179 37.12584185 C 44.42491861 44.73687653 36.49230682 H 44.13731859 44.61767056 35.43823476 H 45.49321487 44.49304226 36.55904536 O 44.06040934 42.45438997 42.07617824 H 44.52791530 42.14481238 41.26880097 C 44.75822957 44.85092006 41.59962023 H 42.73147921 44.18172391 41.29834665 C 44.78587532 43.58170616 42.52566630 H 45.84439306 43.30665242 42.68641753 C 44.21630013 44.11753830 43.82738849 C 43.74435970 43.35763892 44.81589214 H 43.33565150 43.79650516 45.72719762 H 43.73619246 42.27157233 44.73325626 O 45.53115037 46.12752921 39.69394314 O 44.02259054 47.50788958 38.78968725 C 41.85256683 45.62473142 39.06946669 H 41.60237494 46.64875986 39.37300536 C 41.62482562 45.46567352 37.56725870 H 42.16101529 46.25545308 37.02225482 H 40.55709916 45.61605648 37.35024337 C 43.27500366 45.29184023 39.54301461 H 44.31378091 45.79791859 36.74332087 C 44.26241807 46.42303499 39.27181136 H 47.21019607 45.07473649 41.48657344 O 46.55980202 45.74600656 42.98125485 H 46.86270216 46.53447251 43.45543922 C 43.29466444 45.10761881 41.10290733 C 42.61622485 46.26591994 41.85807874 H 43.00184710 47.22680751 41.48393888 H 41.54247340 46.27293331 41.63564587 C 42.81099696 46.19140622 43.38501054 H 42.04433702 45.55273315 43.84223328 H 42.68454021 47.19767612 43.80987456 C 44.21081384 45.63492019 43.77349377 H 44.54460286 46.08177908 44.72055670 C 45.16846850 45.94342911 42.61624830 H 45.05305778 46.95873315 42.21368994 NAME = C23H23N3O2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H23N3O2/c1-18(2)28-23(27)26(21-16-10-5-11-17-21)22(24-19-12-6-3-7-13-19)25-20-14-8-4-9-15-20/h3-18H,1-2H3,(H,24,25) # SMILES : CC(OC(=O)N(/C(=N\c1ccccc1)/Nc1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: LALHIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.74124202 29.17506161 22.67183780 C 27.11020423 29.11764137 24.01623068 H 25.73601030 29.48792817 22.39036933 H 26.39389788 29.38258888 24.79333523 C 27.86781929 24.69594075 23.68937011 C 29.11684011 24.37823987 24.22901800 C 30.26383921 24.56349040 23.45487621 H 29.19411217 23.98029800 25.24032727 H 31.24319209 24.30438869 23.85880345 O 31.83075687 27.54806885 20.06427840 N 29.28807876 27.58339690 18.74399335 C 29.28736649 27.07053025 20.01794768 C 29.11456623 26.93678210 17.51213618 C 29.42244668 27.67843714 16.35731695 C 29.27969157 27.11256514 15.09557278 C 28.83007322 25.79636378 14.96088967 C 28.52395561 25.06280158 16.10716247 C 28.65507715 25.61700616 17.38087775 C 33.28617567 27.67718603 19.99786561 C 33.64770648 27.53254972 18.52920809 H 29.66228503 28.52298030 18.68433560 H 29.77965130 28.70571879 16.45728029 H 29.52394920 27.70339693 14.21286093 H 28.71804469 25.35121642 13.97305093 H 28.16917414 24.03597765 16.01638579 H 28.40745520 25.04967867 18.27307748 H 34.73415386 27.62089249 18.39899429 H 33.33213593 26.55432502 18.14210795 H 33.16575636 28.31295199 17.92683223 O 31.74222226 29.00280276 21.83131875 N 28.78715376 25.93223898 20.32704320 N 29.83033836 28.00723199 20.98014320 C 28.91712692 25.42213058 21.62698876 C 27.76373256 25.20130770 22.39629283 C 30.17021614 25.07944473 22.16332083 C 28.94840645 28.42580825 22.02923327 C 27.65872144 28.83774672 21.67888744 C 28.40219102 28.71451230 24.35910025 C 29.32170810 28.36141757 23.37486082 C 31.20071129 28.25762603 21.03851883 C 33.91819658 26.62090495 20.89386329 H 26.79459473 25.46265830 21.97309408 H 31.06422427 25.21857584 21.55597716 H 27.37027178 28.87524606 20.62837829 H 28.69600758 28.65466264 25.40671813 H 30.31686743 28.02161232 23.64685410 H 33.53932934 28.67995041 20.36885740 H 33.63630740 25.61167444 20.56337383 H 33.60429880 26.75506518 21.93631025 H 35.01294408 26.70085731 20.85646615 NAME = C24H30O2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C24H30O2/c1-25-22-14-5-3-10-18(22)20-12-7-8-16-24(20)17-9-13-21(24)19-11-4-6-15-23(19)26-2/h3-6,10-11,14-15,20-21H,7-9,12-13,16-17H2,1-2H3/t20-,21-,24+/m0/s1 # SMILES : COc1ccccc1[C@@H]1CCC[C@]21CCCC[C@H]2c1ccccc1OC # Smarts: Unknown # Reference code: LANWED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.70197753 50.66099101 47.90273835 O 27.89592265 53.49798314 48.22853203 O 32.04525164 55.37502347 49.78199765 C 28.31424362 54.75782293 48.56142218 C 28.54292354 55.75589173 47.60872936 H 28.40655601 55.54813368 46.54986419 C 28.94434425 57.03050832 48.01240651 H 29.11052695 57.80364612 47.26169838 C 29.12424743 57.30434559 49.36342249 H 29.43811330 58.29465662 49.69200186 C 28.90863648 56.29441385 50.30454107 H 29.07380773 56.52642480 51.35335049 C 28.50826782 55.00384004 49.94502632 C 27.87384570 53.13615632 46.85464957 H 28.86358906 53.26893647 46.39162477 H 27.11948967 53.71061601 46.29274912 H 27.60658070 52.07461421 46.83295553 C 28.23021636 53.87158529 50.92169908 H 28.22106486 52.96729242 50.30314255 C 26.80123436 53.99576047 51.51219120 H 26.49587599 53.01072888 51.90263330 H 26.10198003 54.23412158 50.69785053 C 26.69928303 55.02961011 52.63390155 H 26.89540525 56.03713940 52.23352678 H 25.67256136 55.05349987 53.02901562 C 27.68870390 54.70878341 53.75730891 H 27.37514851 53.77495146 54.25315570 H 27.65685785 55.48599750 54.53572921 C 29.12712771 54.56604579 53.24369944 H 29.51435621 55.55764016 52.96645235 H 29.77136382 54.22498230 54.06882189 C 29.28506382 53.59676635 52.03903781 C 29.13797032 52.13678008 52.56409728 H 28.40253181 52.06860392 53.37611040 H 28.75716396 51.48986569 51.76082818 C 30.54077349 51.67250311 53.02145172 H 30.58573001 51.52666465 54.10868333 C 31.53597967 52.76684581 52.56874929 C 30.77934263 53.66207516 51.55304290 H 31.12774325 54.69499688 51.65231822 C 31.04741116 53.25832991 50.11519995 C 30.72046048 52.00145359 49.59383734 H 30.23858497 51.26825881 50.23871569 C 30.98015347 51.64900130 48.26821184 C 31.59162043 52.57065346 47.42432579 H 31.80183845 52.31697327 46.38490502 C 31.95127313 53.82845764 47.90968140 H 32.43333148 54.54038821 47.24370990 C 31.69401405 54.16792356 49.24315516 C 32.58025716 56.36846723 48.91858994 H 31.88363382 56.60486684 48.10003454 H 31.85195385 53.37571478 53.42671366 H 32.44924657 52.34762033 52.12895090 H 32.71604908 57.25871960 49.54125382 H 33.55485924 56.06462368 48.50295799 NAME = C16H32O4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C16H32O4/c1-15(2,3)13(19-11-17-7)9-10-14(16(4,5)6)20-12-18-8/h9-10,13-14H,11-12H2,1-8H3/b10-9+/t13-,14+ # SMILES : COCO[C@H](C(C)(C)C)/C=C/[C@H](C(C)(C)C)OCOC # Smarts: Unknown # Reference code: LATZAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 4.40964833 13.95554451 17.68591821 O 6.56165141 12.97206056 20.81239906 O 6.75887594 7.18383807 21.47926544 O 4.67040724 12.87409842 19.38723767 O 8.65012010 7.28180021 22.90442683 C 6.97174596 10.64592059 21.31249409 C 6.34878139 9.50997804 20.97917041 C 7.23701608 11.77150832 20.35598103 C 6.08351126 8.38439030 21.93568347 C 5.15498193 12.92048531 20.71022489 C 8.16554542 7.23541331 21.58143961 C 4.91221903 14.07210837 18.65229537 C 8.40830831 6.08379026 23.63936913 C 8.73786825 12.13052294 20.16772369 C 4.58265909 8.02537569 22.12394081 C 9.36868488 12.61225119 21.48588194 C 3.95184247 7.54364744 20.80578256 C 9.47986180 10.88318844 19.66000281 C 3.84066555 9.27271019 22.63166169 C 8.84152000 13.24490359 19.11154258 C 4.47900735 6.91099503 23.18012192 H 7.28623545 10.79953674 22.34958363 H 6.03429190 9.35636188 19.94208087 H 6.83542487 11.49741870 19.36463935 H 6.48510248 8.65847993 22.92702515 H 4.74817495 12.01899875 21.19320938 H 8.57235240 8.13689987 21.09845512 H 4.80634742 13.83159927 21.22676359 H 8.51417993 6.32429935 21.06490091 H 5.98653839 14.24194176 18.48566625 H 7.33398895 5.91395687 23.80599825 H 4.49166535 14.94866118 19.17623324 H 8.82886199 5.20723745 23.11543126 H 9.38920205 11.81747289 22.24389768 H 3.93132530 8.33842573 20.04776682 H 8.81836242 13.46678700 21.89875332 H 4.50216493 6.68911163 20.39291118 H 9.48850905 10.08343783 20.41209214 H 3.83201829 10.07246080 21.87957236 H 10.52365137 11.13268154 19.42430699 H 2.79687597 9.02321709 22.86735751 H 9.01591603 10.48170987 18.74710866 H 4.30461132 9.67418875 23.54455584 H 9.89510566 13.48735728 18.91385843 H 3.42542169 6.66854134 23.37780607 H 8.38565762 12.93262923 18.16024122 H 4.93486972 7.22326939 24.13142328 H 8.33818245 14.15920077 19.44826841 H 4.98234489 5.99669785 22.84339609 H 8.91087902 6.20035412 24.60574629 H 10.40782508 12.92604048 21.31392027 NAME = C26H24N12:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C26H24N12/c1-5-19-13-20(6-1)24-16-36(32-28-24)10-4-12-38-18-26(30-34-38)22-8-2-7-21(14-22)25-17-37(33-29-25)11-3-9-35-15-23(19)27-31-35/h1-2,5-8,13-18H,3-4,9-12H2 # SMILES : c1cc2cc(c1)c1nnn(c1)CCCn1nnc(c1)c1cc(c3cn(CCCn4cc2nn4)nn3)ccc1 # Smarts: Unknown # Reference code: LAYPAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 23.49138779 30.96069288 19.43732065 C 23.89513218 31.22799346 20.81236170 C 24.89033952 30.19339472 21.33908010 C 24.34304241 28.75941077 21.31979841 N 25.40470290 27.78963115 21.53800748 N 25.75958329 27.43020508 22.79568399 N 26.55935314 28.41687206 12.40088662 C 26.19846236 28.54551626 13.71915621 C 26.26935396 27.27113717 20.63093457 C 25.00538850 29.28291675 14.13749790 C 24.77496302 29.58476881 15.48655083 C 23.59514140 30.21608964 15.90000279 C 22.62982192 30.55536347 14.93897621 C 22.86336777 30.27976670 13.59324124 C 24.03820121 29.65061390 13.18764088 C 23.35766163 30.50349433 17.31631717 C 24.25697170 30.81128041 18.32622698 N 22.10161662 30.48839579 17.86840320 H 22.96190554 31.22932093 21.38962175 H 24.33019075 32.23547883 20.87259843 H 25.81417593 30.23146732 20.74276012 H 25.17448255 30.46413898 22.36535111 H 23.86569345 28.52919161 20.35841975 H 23.59887834 28.60730743 22.11086000 H 26.16810473 27.45894205 19.56938009 H 25.51553938 29.30312236 16.23683463 H 21.70746442 31.03626886 15.26047406 H 22.11530312 30.55365237 12.84939121 H 24.21705109 29.42012684 12.13885469 H 25.32886444 30.96428947 18.32710855 N 31.20265111 24.34528739 15.95930940 N 29.89424863 24.13891447 15.66643364 C 29.49050425 23.87161389 14.29139259 C 28.49529691 24.90621262 13.76467419 C 29.04259402 26.34019658 13.78395588 N 27.98093353 27.30997619 13.56574680 N 27.62605314 27.66940227 12.30807030 N 26.82628329 26.68273528 22.70286767 C 27.18717406 26.55409109 21.38459808 C 27.11628247 27.82847018 14.47281972 C 28.38024793 25.81669059 20.96625639 C 28.61067341 25.51483854 19.61720346 C 29.79049503 24.88351771 19.20375150 C 30.75581451 24.54424388 20.16477808 C 30.52226866 24.81984064 21.51051305 C 29.34743522 25.44899345 21.91611341 C 30.02797480 24.59611302 17.78743712 C 29.12866473 24.28832694 16.77752731 N 31.28401981 24.61121156 17.23535109 H 30.42373089 23.87028642 13.71413254 H 29.05544568 22.86412851 14.23115585 H 27.57146050 24.86814003 14.36099417 H 28.21115388 24.63546837 12.73840318 H 29.51994298 26.57041573 14.74533454 H 29.78675809 26.49229992 12.99289429 H 27.21753170 27.64066530 15.53437420 H 27.87009705 25.79648499 18.86691966 H 31.67817201 24.06333849 19.84328023 H 31.27033330 24.54595497 22.25436308 H 29.16858534 25.67948050 22.96489960 H 28.05677199 24.13531788 16.77664574 NAME = C13H12ClN3O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H12ClN3O/c1-18-13-5-3-2-4-12(13)16-17-15-11-8-6-10(14)7-9-11/h2-9H,1H3,(H,15,16) # SMILES : COc1ccccc1N[N][N]c1ccc(cc1)Cl # Smarts: Unknown # Reference code: LAYXIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.32192320 46.98263750 41.18521875 C 32.75515872 45.37824614 41.21036046 H 32.43911677 44.96205311 40.25509838 C 32.54652895 47.03899913 42.96720944 C 33.59494943 46.41442009 43.66082430 H 33.90686751 46.83582232 44.61585722 C 34.22247750 45.28460166 43.14483492 H 35.03498572 44.80258840 43.68526014 C 33.79771249 44.77155275 41.91934575 C 32.13324532 46.50527993 41.73106408 H 29.20773962 49.40119059 41.27720414 C 27.82343904 51.06254877 41.41237900 H 27.33661307 50.83283036 40.46564146 O 29.76855716 51.83323178 45.01139820 C 28.86986952 50.25593664 41.85823017 C 27.40430166 52.15354486 42.17118446 H 26.58754173 52.78552243 41.82528850 C 29.39249055 52.92952523 45.84043293 H 29.52554101 53.89017987 45.31919732 H 30.06047002 52.89037241 46.70617149 H 28.34902458 52.83625056 46.17911488 C 29.07879184 51.64706672 43.84146935 C 29.50534714 50.53808465 43.07102039 N 30.55407558 49.77887231 43.57836870 N 31.04029332 48.71532604 42.94770466 N 31.99337795 48.17132179 43.59157135 C 28.03167589 52.44688626 43.38675007 H 27.69889173 53.30025121 43.97353250 H 30.97568144 50.03940225 44.47471426 NAME = C7H6ClN3:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2 # SMILES : ClCn1nnc2c1cccc2 # Smarts: Unknown # Reference code: WADQOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.00716553 18.97983961 19.90763013 C 10.43478813 17.72739138 20.36649354 H 10.73153983 16.94928736 19.66524401 C 10.46373208 17.53281584 21.74058164 H 10.79215634 16.57472557 22.14161845 C 10.08140473 18.55364979 22.64041531 H 10.12875073 18.35696091 23.71110629 Cl 10.16374558 23.41268467 20.94604429 N 9.26483256 21.03436772 20.00531685 N 9.44650348 20.68536675 18.67843591 C 8.82506311 22.34180626 20.33818639 N 9.87442422 19.47159739 18.61994989 C 9.62035079 19.98778923 20.81570238 C 9.65458744 19.80155931 22.20145403 H 9.37826146 20.58895588 22.90075721 H 8.07829021 22.31211878 21.13721988 NAME = C21H24N2O8:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C21H24N2O8/c1-5-30-19(26)21(20(27)31-6-2)15(18(25)29-4)14(17(24)28-3)16(23-21)13-9-7-12(11-22)8-10-13/h7-10,14-16,23H,5-6H2,1-4H3/t14-,15+,16-/m0/s1 # SMILES : CCOC(=O)C1(N[C@H]([C@H]([C@@H]1C(=O)OC)C(=O)OC)c1ccc(cc1)C#N)C(=O)OCC # Smarts: Unknown # Reference code: LEFDAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.36348648 60.77299043 49.49041665 H 42.59854217 59.00293787 49.24558607 O 47.78834300 61.24910009 50.76580791 O 45.55473637 60.61143140 44.84497678 O 44.06203398 60.14813918 48.43687640 O 47.38000705 59.60666301 49.25388853 C 48.61456455 61.77175332 45.76401311 C 50.19309273 60.14474322 44.10395855 C 45.81745760 61.77320662 45.07230406 C 49.02555160 60.50467834 46.19549607 H 48.74114191 60.14672258 47.18330694 C 45.87193187 61.39551517 47.57712001 H 46.20651523 60.37545143 47.34576501 C 46.77663505 61.92446094 48.72893897 C 49.80197802 59.69352836 45.37607209 H 50.11130684 58.70555256 45.71305933 C 47.31394864 60.76526905 49.60254512 C 44.38534697 61.33621329 47.88797514 H 44.63462818 61.79860283 42.70125228 H 46.39562986 61.58687530 42.47541691 H 49.31553395 59.87647618 51.09683178 C 42.67294936 59.99151562 48.78539619 C 48.44910786 60.28628730 51.63449882 H 47.75226227 59.45937989 51.82796055 C 48.84864660 61.01350338 52.89857833 H 47.97041933 61.41876263 53.41726868 H 49.35651540 60.31762685 53.57924323 O 45.84433910 62.74660482 44.12824041 O 46.38109973 64.16867268 49.58226899 N 47.93982552 62.51288532 48.05379760 C 46.18551980 62.34693161 46.42501314 H 45.62759322 63.28412144 46.55980849 O 45.11331833 62.44924261 50.35438989 C 47.70988726 62.65616734 46.60710085 H 47.89552776 63.69764749 46.30936131 C 49.01894722 62.21900967 44.49865483 H 48.71386997 63.20902799 44.15763342 C 46.07942714 62.99250555 49.59931414 C 49.79888948 61.42151441 43.66964339 H 50.11477765 61.77817610 42.69053137 C 45.61083390 62.29150041 42.77855856 H 45.63936156 63.19161553 42.15878387 C 44.33116110 63.37503220 51.16231488 H 45.02396659 64.04085971 51.69317359 H 43.72499943 63.98500087 50.47792507 O 43.59022246 62.22772472 47.66225920 H 48.13112492 63.41957210 48.48145869 H 49.53542679 61.84088266 52.68020737 C 43.48146190 62.55398570 52.10533804 H 44.10470949 61.93775527 52.76572003 H 42.79913322 61.89307202 51.55621950 H 42.87575478 63.22267218 52.73090082 N 51.64754780 58.64366674 42.56982778 C 50.99401641 59.31726907 43.26054992 NAME = C5Cl4N2S:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C5Cl4N2S/c6-1-2-4(10-11-12-2)5(8,9)3(1)7 # SMILES : ClC1=C(Cl)c2c(C1(Cl)Cl)nns2 # Smarts: Unknown # Reference code: WAFYIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 6.26100460 17.21394504 14.75115499 C 8.16550881 15.74100000 16.05513431 C 7.28369061 15.74100000 14.80307604 C 8.31591657 15.74100000 13.71209573 N 8.26264164 15.74100000 12.36885478 N 9.41180023 15.74100000 11.79973546 Cl 7.51173242 15.74100000 17.61513919 S 10.71151580 15.74100000 13.00697777 Cl 10.81518915 15.74100000 16.77668703 C 9.58956864 15.74100000 14.26248835 C 9.48436526 15.74100000 15.71423185 NAME = C6H8FN3O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H8FN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1 # SMILES : N[C@H](C(=O)O)Cc1c[nH]c(n1)F # Smarts: Unknown # Reference code: VUZHAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.30719616 43.67660906 42.98504329 C 42.53521082 43.45782037 37.48005556 H 41.58552105 42.97736817 37.28077972 N 43.33935853 43.95270362 36.45876542 H 43.16540908 43.91580387 35.46209905 C 42.78741162 43.43679332 40.04750902 H 43.58231738 42.89517632 40.58283361 H 41.89712461 42.79225621 40.02375462 C 43.21242939 43.72131148 38.64728417 C 44.43115642 44.47627168 37.07019924 F 45.40001715 45.03109578 36.34650395 C 41.88447397 44.32565161 42.19157541 C 42.46202365 44.74334646 40.85032472 H 41.66896814 45.27104263 40.29607085 N 43.58476593 45.63861033 41.07557260 H 44.10496850 45.32107900 41.89576282 H 44.21611431 45.61267813 40.27238036 N 44.41630429 44.36996387 38.36549844 O 42.50545063 44.25921743 43.23132153 NAME = C19H34:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C19H34/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-19H,1-15H2 # SMILES : C1CCC(CC1)C(C1CCCCC1)C1CCCCC1 # Smarts: Unknown # Reference code: LEPRON01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 9, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.29683584 43.87341272 36.91307719 H 27.41150955 40.01019298 37.83216361 H 27.77846274 41.83215102 36.36834799 H 28.63497435 44.15175561 35.90346685 H 27.23648395 44.17296982 36.97777989 H 28.96935913 45.72131303 37.84466131 C 27.98237274 40.38601533 38.70254966 C 27.19608526 39.89444518 39.95252998 C 25.89266296 40.67282974 40.21954984 C 25.13031674 40.14343597 41.44113649 C 24.82708558 38.64741777 41.33238234 C 26.10878436 37.85465327 41.06728949 C 26.86229045 38.39237704 39.84644077 C 27.98696268 41.92857057 38.52586266 C 28.69457889 44.21382780 39.38939112 C 28.80395523 42.69591441 39.57927741 H 27.83232595 40.03085247 40.84497714 H 26.10212986 41.73979356 40.37585848 H 25.24290705 40.61185908 39.32751567 H 25.73562797 40.32437730 42.34644006 H 24.19998831 40.71600458 41.57506615 H 24.33008195 38.28752257 42.24587142 H 24.11731149 38.47841475 40.50415709 H 26.76444010 37.91509618 41.95334449 H 25.88013400 36.78736192 40.92624728 H 26.25038502 38.23666391 38.93978364 H 27.77571931 37.80213993 39.69764460 H 26.94097944 42.26277483 38.62794630 H 27.65317211 44.52795448 39.57745247 H 28.47632542 42.42074472 40.59362949 C 30.95043403 38.19229926 37.29493302 C 29.50623435 38.63872087 37.54811939 C 29.09970972 44.63619433 37.97296270 H 30.04531149 40.59727589 38.12844794 H 31.49891614 39.01085455 36.79693371 H 30.96867210 37.34047807 36.59830827 H 28.91609989 37.77825251 37.90417274 H 29.03922123 38.95876075 36.60353000 H 29.44453933 42.04666101 36.90227550 H 30.17525516 44.43377911 37.82857434 C 29.42668112 39.79333606 38.56445138 C 30.14348224 39.41135078 39.87336964 C 31.59233968 38.98138112 39.61023099 C 31.66781656 37.83128372 38.60033603 H 30.13102891 40.25611011 40.57747193 H 29.61756688 38.58427593 40.37705520 H 32.16206408 39.84331474 39.22117999 H 32.07648403 38.69289282 40.55549392 H 32.71658847 37.56465311 38.40038788 H 31.19742293 36.93356566 39.03784481 H 29.31333950 44.73489703 40.13555730 H 29.86562433 42.40375998 39.50957833 NAME = C21H28ClNO3:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H28ClNO3/c1-10(2)12-6-7-13-14-18(5)15(22)16-21(12,13)17(24)23(11(3)4)19(14)8-25-9-20(18,19)26-16/h7,10-12,14-16H,6,8-9H2,1-5H3/t12-,14-,15+,16-,18-,19-,20+,21+/m1/s1 # SMILES : CC([C@H]1CC=C2[C@@]31[C@@H]1O[C@@]45[C@@]([C@H]1Cl)([C@@H]2[C@]4(N(C3=O)C(C)C)COC5)C)C # Smarts: Unknown # Reference code: LEPYEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.24448588 26.55186013 32.65276902 C 27.60698878 30.24353392 34.43016080 C 26.85952847 31.48698589 34.98393619 C 25.42082449 31.26504215 34.55844823 C 24.76886483 30.19374574 35.32660411 H 23.77543019 29.90894620 34.95760264 C 24.85565629 30.49229166 36.89640338 C 26.95228807 31.51825070 36.55599011 C 25.79027746 29.01484710 35.51773708 C 25.14063601 27.65883857 35.77712547 H 24.06482683 27.80276474 35.98635238 H 25.21966261 26.93967734 34.95405991 C 26.05160106 28.20239557 37.83639465 H 27.02781813 28.04147428 38.31025979 H 25.27302334 28.21995118 38.61690914 C 26.05743871 29.47176539 36.99817799 C 27.70888290 27.78033302 34.35311667 H 27.09648179 26.97766970 34.77361937 C 29.05708774 27.69739103 35.07927360 H 29.46418827 26.68350143 34.96592787 H 28.92754367 27.89325678 36.15117140 C 27.80827225 27.54210251 32.84371643 H 28.43793141 28.29870229 32.36343229 C 23.57381663 30.26508009 37.66912063 H 23.73683168 30.35766529 38.74976829 H 23.15293877 29.27057760 37.47046969 H 22.81729976 31.00769373 37.37828334 N 26.96823402 29.03610086 34.65923601 O 28.64928278 30.32412920 33.78725632 O 27.24388702 30.23090227 37.13361006 O 25.80834056 27.11410515 36.91990955 H 26.66302107 32.61695534 32.19775918 H 28.09083972 34.81032344 32.51192995 Cl 25.64147312 32.34280714 38.83805131 C 27.18739982 32.86717890 34.32593323 H 26.83766162 33.60794998 35.07192962 C 26.19154453 32.96117341 33.13616886 H 25.85812925 33.99294691 32.95567706 C 25.06473910 32.04861470 33.53484422 H 24.10058605 32.01687217 33.02741004 C 25.55897387 31.84054913 37.10450036 H 25.06440845 32.66261311 36.57671311 H 27.73894775 32.19849848 36.89080628 C 28.63820116 33.25724655 33.97602369 H 28.98615323 32.57617545 33.18727601 C 28.67561265 34.69416137 33.43385712 H 28.28184150 35.41003044 34.17311242 H 29.29412881 33.75261934 36.00841874 H 29.78169741 28.41257165 34.67785448 H 29.70834680 34.99145712 33.20582647 C 29.60382942 33.12270905 35.15904381 H 30.61064027 33.45062098 34.86540102 H 29.68975697 32.08494471 35.50259664 NAME = C28H30N2O6P2:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C28H30N2O6P2/c31-37(33-25-15-5-1-6-16-25,34-26-17-7-2-8-18-26)29-23-13-14-24-30-38(32,35-27-19-9-3-10-20-27)36-28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2,(H,29,31)(H,30,32) # SMILES : O=P(Oc1ccccc1)(Oc1ccccc1)NCCCCNP(=O)(Oc1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: LEQRIK01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 5.74451991 27.41345849 17.93159042 O 7.47408624 26.00775670 16.50899159 O 7.65224908 28.34815262 16.34225442 N 8.22243514 27.27863690 18.68538022 C 7.39941457 24.71620416 17.03819535 C 6.18545636 24.17973721 17.46686329 H 5.28466002 24.78981796 17.43197096 C 6.16125526 22.86777200 17.94298359 H 5.21730754 22.44104762 18.28159390 C 7.32877578 22.10320796 17.98226038 H 7.29916826 21.07839543 18.35081178 C 8.53402718 22.65545018 17.54364714 H 9.44909081 22.06381344 17.56781967 C 8.57511084 23.96756471 17.07203524 H 9.50334324 24.41946119 16.72479126 C 9.67555035 27.36551940 18.55107849 H 9.90695614 27.33458236 17.47690569 H 7.82424195 27.37894958 19.61241657 H 10.15140464 26.47596395 18.99620320 C 7.97331210 29.65583399 16.68398379 C 9.12596862 30.18541466 16.10115115 H 9.70146071 29.56771122 15.41301285 C 9.52152040 31.48280813 16.42346743 H 10.42323630 31.89732663 15.97270388 C 8.77040531 32.24599403 17.32090035 H 9.08389242 33.25791879 17.57477624 C 7.60929082 31.70920856 17.88013720 H 7.01091051 32.30336134 18.57056593 C 7.19706349 30.41326308 17.56322952 H 6.29114100 29.98533449 17.99085732 C 10.25602485 28.64076404 19.16921938 H 9.63115895 29.49596082 18.87628611 H 10.20017798 28.56766238 20.26856481 H 11.76063347 28.95273767 17.65286379 C 13.98749942 27.86456598 21.23744471 C 12.83484292 27.33498527 21.82027736 H 12.25935083 27.95268868 22.50841570 C 12.43929114 26.03759181 21.49796104 H 11.53757527 25.62307328 21.94872461 C 13.19040622 25.27440595 20.60052808 H 12.87691914 24.26248119 20.34665215 C 14.35152069 25.81119146 20.04129121 H 14.94990099 25.21703872 19.35086244 C 14.76374801 27.10713693 20.35819893 H 15.66967048 27.53506555 19.93057112 C 11.70478660 28.87963599 18.75220922 H 12.32965250 28.02443920 19.04514248 H 14.13656948 30.14145049 18.30901201 H 11.80940680 31.04443607 18.92522544 P 14.82816158 30.24084394 20.46891904 O 16.21629156 30.10694156 19.98983812 O 14.48672523 31.51264327 21.41243703 O 14.30856243 29.17224734 21.57917413 N 13.73837631 30.24176314 19.23604837 C 14.56139687 32.80419583 20.88323332 C 15.77535506 33.34066282 20.45456540 H 16.67615141 32.73058210 20.48945770 C 15.79955613 34.65262805 19.97844514 H 16.74350383 35.07935247 19.63983484 C 14.63203559 35.41719206 19.93916837 H 14.66164308 36.44200461 19.57061701 C 13.42678421 34.86494980 20.37778160 H 12.51172056 35.45658652 20.35360910 C 13.38570058 33.55283526 20.84939346 H 12.45746819 33.10093874 21.19663743 C 12.28526110 30.15488062 19.37035013 H 12.05385533 30.18581764 20.44452293 NAME = C29H23NO2:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C29H23NO2/c31-28(25-17-9-3-10-18-25)21-27(24-15-7-2-8-16-24)30(22-23-13-5-1-6-14-23)29(32)26-19-11-4-12-20-26/h1-21H,22H2/b27-21+ # SMILES : O=C(c1ccccc1)/C=C(/N(C(=O)c1ccccc1)Cc1ccccc1)\c1ccccc1 # Smarts: Unknown # Reference code: LERVEJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.83973602 16.39623819 26.29533716 C 10.34639520 17.38075351 26.84553987 C 9.41550349 17.20927779 28.01004071 C 7.69446027 16.66594910 30.15509300 C 7.73390156 15.80664168 29.05508760 C 8.59881373 16.06975789 27.99578762 H 7.02118757 16.45996182 30.98715913 H 7.09269336 14.92580452 29.02507244 H 8.65975022 15.39543180 27.14270312 H 10.10398183 17.21065929 23.78572587 C 6.04040013 21.34102866 23.32742815 C 9.50462560 18.56016288 22.20912655 C 9.61133113 19.85121078 21.68416062 C 10.40823412 20.79616066 22.33117769 C 11.08990954 20.45183763 23.50037159 H 6.28718185 21.13117748 22.28662058 H 4.18962419 22.34844674 22.85877127 H 9.07669327 20.11754692 20.77225846 H 10.49589586 21.80570534 21.92943072 O 7.46810263 21.30057949 27.90329944 N 10.67509149 18.67258681 26.43431277 C 7.54293866 20.81042355 26.77889467 C 8.54978262 19.77532822 26.43148349 C 9.87779807 19.82257295 26.68411895 C 6.60230004 21.20204141 25.68277893 C 6.90285082 20.92438864 24.34016697 C 4.86784166 22.02722013 23.64964194 C 4.56303570 22.30666633 24.98655611 C 5.42877023 21.90293227 25.99806318 C 10.62203892 21.02925651 27.10374031 C 10.30137846 22.29360352 26.58603508 C 11.01130507 23.42306847 26.98299534 C 9.37355005 18.06500957 29.11955848 C 8.52321241 17.78889681 30.18786385 C 11.66467135 18.81478386 25.34103448 C 10.98875874 19.16233383 24.03387501 C 10.18820316 18.21752771 23.37526635 H 8.16238770 18.88180167 25.93920400 H 7.82502518 20.40123240 24.08569067 H 3.64707156 22.84296274 25.23482655 H 5.21961480 22.11952040 27.04539686 H 9.50392951 22.38432058 25.84932350 H 10.74969481 24.39734573 26.57067170 H 10.00105575 18.95260405 29.16122231 H 8.50249867 18.46104047 31.04507346 H 11.69975121 21.19664972 24.01376867 H 12.18853910 17.85469955 25.28004704 C 12.06257314 23.30781400 27.89549384 C 12.40645582 22.05181623 28.39926276 C 11.69793425 20.92102998 28.00012873 H 12.61939886 24.19238461 28.20395389 H 13.23095832 21.95224383 29.10499490 H 11.97562539 19.93956635 28.38546143 H 12.38082914 19.59870643 25.61929470 NAME = C16H27NO5S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C16H27NO5S/c1-8-9(12(18)22-14(21-8)15(2,3)4)11-17-10(13(19)20-7)16(5,6)23-11/h8-11,14,17H,1-7H3/t8-,9+,10-,11-,14-/m0/s1 # SMILES : COC(=O)[C@@H]1N[C@@H](SC1(C)C)[C@H]1[C@H](C)O[C@@H](OC1=O)C(C)(C)C # Smarts: Unknown # Reference code: LESJOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.14044586 47.76516137 35.72686789 H 39.18285985 47.55410543 34.65509552 H 38.52067125 48.64849181 35.92437210 H 38.72642601 46.90952993 36.27380143 H 40.55442616 50.99108207 37.06742190 S 44.04766911 50.38762929 38.34530542 C 43.69099602 48.89248630 39.46931782 N 42.38824841 48.40054714 39.14355317 C 42.13439831 48.61685120 37.73579735 C 42.52916046 50.09907086 37.32637516 C 43.87137777 49.24851464 40.95175033 C 42.93596383 50.39495571 41.34500473 O 41.72996263 50.29845387 41.22131417 O 43.45100755 51.51529540 41.88714197 C 44.90146795 51.64909439 42.00920619 O 45.47792337 50.43008718 42.35533207 C 45.36160526 49.48773337 41.28066925 C 46.09080880 48.22550017 41.69915601 C 40.67486147 48.30818652 37.43705202 O 40.50716452 48.00571055 36.12497690 C 41.44592177 51.11824209 37.70121043 C 42.89143428 50.19659710 35.84204191 H 44.45262285 48.14924423 39.18808550 H 41.66802048 48.85692223 39.71536855 H 42.76476248 47.94253660 37.13489986 H 43.51215587 48.38573992 41.53919311 H 45.26301029 51.97996028 41.01590304 H 45.85529555 49.92981481 40.39306351 H 46.02230061 47.45959336 40.91574477 H 45.65148718 47.81964621 42.62012009 H 47.15150491 48.43684308 41.88103297 H 41.14088940 51.02713026 38.75027819 H 41.82171131 52.13777260 37.54972331 H 43.67174718 49.47255091 35.57583757 H 43.25976378 51.20039750 35.59410365 H 42.00696961 50.00092559 35.21980794 H 45.12541058 51.33712699 44.76918768 H 47.22837875 51.99139636 43.45294545 C 44.52671401 54.03436206 42.63667965 H 47.12735476 53.19866493 42.15096264 H 43.43572923 53.93651323 42.59139390 H 44.88109242 54.35551369 41.64632976 C 45.19513586 52.71867614 43.07225695 C 44.65781129 52.27435537 44.44259609 C 46.72119117 52.90908965 43.13135431 H 43.57121704 52.12443622 44.41300175 H 44.87412131 53.04427083 45.19559193 H 46.97087834 53.70738670 43.84307029 H 44.77121338 54.83036119 43.35286941 NAME = C16H25NO8S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C16H25NO8S/c1-15(2)22-11-10(9-8-7-20-17(9)5-6-26(8,18)19)21-14-13(12(11)23-15)24-16(3,4)25-14/h8-14H,5-7H2,1-4H3/t8-,9-,10-,11+,12+,13-,14-/m1/s1 # SMILES : CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(O[C@H]1O[C@@H]2[C@@H]1N2OC[C@H]1S(=O)(=O)CC2)(C)C # Smarts: Unknown # Reference code: LESLAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 85.97675981 78.05422481 71.78651823 H 83.00660999 78.55756468 70.75419226 H 84.47954075 79.29493031 70.06713553 H 83.15275349 80.32477233 70.66325371 S 83.68253509 79.51908293 79.26131211 O 83.33621442 80.89414302 79.59793688 O 82.85952257 78.41981094 79.74249311 C 85.40409899 79.21555142 79.73604369 C 86.40983587 79.93699786 78.81568333 N 86.15608874 79.84820342 77.36882017 C 84.87431978 80.46078482 77.00393416 C 83.85200148 79.40146487 77.45109715 O 85.98256309 78.44069221 77.01133915 C 84.55755358 78.11688883 77.03805667 C 84.84539626 80.72163268 75.49671419 O 83.47763724 80.91396227 75.11612716 C 83.28549128 80.87643810 73.72045267 O 83.31832606 79.53960246 73.23470313 C 84.34902261 79.40072373 72.23086424 C 85.16090147 78.14828697 72.51335110 O 85.20126605 80.54085139 72.40170690 H 85.48522294 79.56136668 80.77442322 H 85.54455538 78.12854742 79.71392340 H 87.40742505 79.51764459 79.00049309 H 84.75146823 81.41021827 77.53810629 H 82.84820719 79.52945792 77.03227653 H 84.38266589 77.27862272 77.72704931 H 84.24982561 77.81864502 76.02439504 H 85.25482013 79.83840450 74.98128223 H 84.52182039 77.26041595 72.43942909 H 85.59148715 78.19572462 73.52064889 C 84.38593347 81.59694773 72.90568098 C 85.25188727 82.52859229 73.74573334 C 85.70325354 81.93244395 75.09568810 O 84.44086730 83.64219053 74.10486611 C 84.80692043 84.08729790 75.42078845 C 85.68229644 85.33513727 75.33587562 C 83.53012600 84.29197022 76.22379050 O 85.58942238 83.02547468 76.00426851 H 86.45199653 81.01060898 79.04519037 H 82.28590317 81.30247721 73.57053522 H 83.92701329 82.17903817 72.08773297 H 86.12543924 82.84466089 73.14883429 H 86.75550009 81.61823951 75.07226110 H 85.11972208 86.16676599 74.89382190 H 86.56560698 85.13497929 74.71669330 H 86.01979759 85.62975294 76.33736773 H 82.91078191 85.07165439 75.76278357 H 83.77203234 84.59733259 77.24915117 H 82.96272444 83.35504662 76.25259300 NAME = C3H5N5O:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C3H5N5O/c4-1-7-2(5)8-3(6)9/h(H5,5,6,7,8,9) # SMILES : N/C(=N\C#N)/NC(=O)N # Smarts: Unknown # Reference code: WAQBOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 16.05936416 15.98919014 19.00579157 C 15.69990247 17.07642555 18.74392375 N 15.17958570 22.84402982 18.23076314 N 15.39807517 20.54883134 18.46117438 C 15.91418532 21.81027627 18.75160030 C 15.92710198 19.32061301 18.83882551 H 15.45636731 23.76868260 18.53501856 H 14.21802684 22.72454969 17.93874905 H 14.57122085 20.44778906 17.88076172 H 17.43965772 18.41941339 19.84697640 O 16.95246112 21.98717802 19.38703188 N 17.04395843 19.31292172 19.57815226 H 17.47853906 20.20934649 19.80456285 NAME = C6H4Cl2N2O:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H4Cl2N2O/c7-4-1-5(8)6(9-2-4)10-3-11/h1-3H,(H,9,10,11) # SMILES : O=CNc1ncc(cc1Cl)Cl # Smarts: Unknown # Reference code: WAQLEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.61095776 59.84437790 50.69654425 N 25.05426567 60.23081106 52.00583255 C 24.66931425 60.69890653 53.19660876 N 23.31684348 60.68064864 53.50997949 H 23.04244210 61.04186729 54.42164586 C 22.28776783 60.21774599 52.70611318 O 21.12448098 60.23999205 53.06391264 C 25.61149886 61.20307050 54.12190071 C 26.95834720 61.21300746 53.78983108 C 27.33423421 60.71857368 52.54013222 Cl 29.00178768 60.70355900 52.06528501 C 26.34734120 60.23699203 51.67963704 Cl 25.09316979 61.80826877 55.66772211 H 27.69768865 61.59745511 54.48886204 NAME = C25H25N3S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C25H25N3S/c1-25(2)23(26-18-19-29-22-16-10-5-11-17-22)28(21-14-8-4-9-15-21)24(25)27-20-12-6-3-7-13-20/h3-17H,18-19H2,1-2H3/b26-23+,27-24+ # SMILES : CC1(C)/C(=N\CCSc2ccccc2)/N(/C/1=N/c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LETLOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.25835036 16.20311882 22.67539220 C 23.95298743 14.11834192 22.22486697 H 24.48339595 14.18079817 21.27444577 C 23.40348063 12.90268114 22.64387644 H 23.50137438 12.01106721 22.02586077 S 23.07053111 16.71667689 25.14908665 N 23.03424702 17.99732544 28.07813869 C 23.02352449 20.52102147 27.26049116 C 21.73497679 21.15032866 27.79729201 H 21.71656925 21.15527662 28.89473181 H 20.85607275 20.59522738 27.44296006 C 23.08459651 20.50517637 25.73032433 H 23.03746568 21.53030835 25.34133638 H 24.01061233 20.03940749 25.37078664 H 22.24169375 19.94073600 25.31076894 C 23.43470191 19.19244948 27.94672371 C 21.80932144 17.57489247 27.42431354 H 21.07984822 17.31462186 28.20923326 H 21.34203863 18.35086992 26.79343993 C 22.04140087 16.31055965 26.59430172 H 22.54947337 15.55765732 27.21245833 H 21.07652220 15.91270593 26.25015591 C 23.14823567 15.20483172 24.24167757 C 22.72968833 12.84664443 23.86270299 H 22.29708820 11.90625469 24.20545689 C 22.59957415 13.98430825 24.66250916 H 22.07342623 13.90656510 25.61164693 H 22.65005903 26.08950058 27.95071134 H 21.64501022 22.18663785 27.44759060 N 24.58899113 19.79215728 28.49821850 C 24.31060312 21.04602593 27.93225426 C 25.63624670 19.31236796 29.30814250 C 26.65100657 20.18759641 29.72895423 H 26.61803792 21.23051680 29.42338976 C 27.68353759 19.70150875 30.52787150 H 28.46933439 20.38411446 30.85150153 C 27.71926194 18.35997718 30.91262238 H 28.53117663 17.98873179 31.53734295 C 26.70598618 17.49822763 30.48851911 H 26.72404289 16.44823035 30.78084116 C 25.66340293 17.96093207 29.68898704 H 24.87009982 17.29850928 29.35214206 N 24.96636024 22.12907449 28.02546688 C 24.51886479 23.29513666 27.37487500 C 24.96537035 23.60268744 26.07978811 H 25.62522413 22.90156179 25.56917039 C 24.56612969 24.78645373 25.46110388 H 24.91524625 25.00700260 24.45198100 C 23.72867349 25.68652906 26.12363778 H 23.42109303 26.61198069 25.63819065 C 23.29816434 25.39216574 27.41912483 C 23.69240805 24.21072083 28.04557799 H 23.36567228 23.98155231 29.05975293 NAME = C12H32S2Si4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C12H32S2Si4/c1-15(2)9-13-11-17(5,6)18(7,8)12-14-10-16(15,3)4/h9-12H2,1-8H3 # SMILES : C[Si]1(C)CSC[Si](C)(C)[Si](CSC[Si]1(C)C)(C)C # Smarts: Unknown # Reference code: LEVHUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.73305170 10.11888136 22.91151710 C 21.73908186 8.08932252 23.55098146 C 19.09010104 7.75539096 25.08904035 H 21.24022553 7.95365275 22.58112899 H 22.06768613 7.10050174 23.90197933 H 19.41722567 6.77922454 25.47434269 S 20.10597840 12.80652886 26.40683415 S 20.47228247 9.43949856 27.84407115 Si 19.86187673 10.97536995 23.93045871 Si 20.71638414 11.27065748 30.32044659 Si 20.57059536 8.89605531 24.80488482 Si 20.00766551 13.34997211 29.44602048 C 18.95554356 12.00725071 25.25334340 C 21.62271732 10.23877672 28.99756191 C 19.02320980 13.11755444 27.82955646 C 21.55505108 9.12847299 26.42134885 C 21.33144624 11.93748256 23.23159628 C 19.24681463 10.30854487 31.01930903 C 18.62234020 10.64393314 22.53683941 C 21.95592067 11.60209429 31.71406590 H 18.29940542 12.75680911 24.78346355 H 22.27885546 9.48921832 29.46744176 H 18.32355908 11.31244162 25.82825023 H 22.25470179 10.93358581 28.42265508 H 18.37897932 12.23514622 27.96741580 H 22.19928156 10.01088121 26.28348951 H 18.37511736 13.98701447 27.63685019 H 22.20314352 8.25901296 26.61405512 H 21.82478337 11.35973137 22.43780808 H 18.75347750 10.88629606 31.81309723 H 22.07773525 12.15405145 24.00756989 H 18.50052562 10.09197598 30.24333542 H 21.00342845 12.89534324 22.80350615 H 19.57483242 9.35068419 31.44739916 H 18.29233436 11.58530012 22.07435040 H 22.28592651 10.66072731 32.17655490 H 19.07304997 10.02233170 21.75050199 H 21.50521090 12.22369573 32.50040332 H 22.63299619 8.70607239 23.38546622 H 17.94526468 13.53995504 30.86543908 H 18.38419773 8.18325503 25.81335008 H 22.19406314 14.06277239 28.43755523 H 22.84520917 12.12714607 31.33938820 C 18.83917901 14.15670491 30.69992384 C 21.48815984 14.49063647 29.16186496 H 19.33803534 14.29237468 31.66977631 H 18.51057474 15.14552569 30.34892597 H 21.16103520 15.46680289 28.77656261 H 22.02835516 14.65887905 30.10375780 NAME = C24H28ClF6N3Si:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C24H28ClF6N3Si/c1-22(2,3)33-21(17-13-9-7-10-14-17)34(23(4,5)6)35(33,25,31)32(18-15-11-8-12-16-18)19(20(26)27)24(28,29)30/h7-16H,1-6H3 # SMILES : FC(=C(C(F)(F)F)N([Si]1(F)(Cl)N([C](N1C(C)(C)C)c1ccccc1)C(C)(C)C)c1ccccc1)F # Smarts: Unknown # Reference code: LEVMOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 37.56793761 35.57756088 28.07337336 N 35.88720769 35.84425894 27.39575442 C 35.84440913 37.15068342 27.76983661 N 37.03870212 37.46660773 28.24075893 C 34.65524566 38.03336390 27.68972008 F 39.11863766 34.09850209 25.06384666 N 39.01212954 35.88409370 27.08650213 C 33.67733613 37.96674504 28.68903840 C 32.54903208 38.78168461 28.61349879 C 32.38903152 39.65795833 27.53806764 H 31.50400848 40.29067449 27.47751689 C 33.36452982 39.72419497 26.54144258 H 33.24270990 40.40733555 25.70135397 F 37.61596381 33.93763671 27.88115880 C 34.49910706 38.91803508 26.61755987 H 35.26384928 38.96320852 25.84261629 C 34.87253396 34.94352124 26.77587929 C 33.73770711 35.69668926 26.06325217 H 33.08397288 36.24861070 26.74550575 H 34.12367323 36.39305022 25.30771910 H 33.12044536 34.95362378 25.54217468 C 34.28603879 34.04983796 27.88387172 H 33.76519767 34.65977207 28.63441404 H 33.56478554 33.33738710 27.46092517 H 35.07717157 33.48215250 28.38782046 C 35.58322705 34.08614364 25.70968747 H 36.38738071 33.48137385 26.13582103 H 34.85297708 33.41365887 25.24113292 H 36.01047143 34.72127236 24.92188452 C 37.50249438 38.71831440 28.90248291 C 37.43080297 39.91679825 27.93764578 H 37.92267347 40.78155604 28.40301872 H 37.94971500 39.69475596 26.99791860 H 36.39866461 40.20640827 27.71293829 H 39.60680247 38.36190911 28.42480734 C 39.17764081 36.95356785 26.15784492 C 38.12639937 37.33870404 25.31321756 H 37.19109050 36.78303858 25.34311135 C 38.28254971 38.39837457 24.42245007 H 37.45228724 38.67987634 23.77363342 C 39.49921522 39.07737781 24.33576511 H 39.62354117 39.90012992 23.63273310 C 40.56167321 38.67463403 25.14695917 C 40.40521663 37.62416139 26.04930863 C 40.03886582 34.91151723 27.08746045 C 40.14965906 33.93572521 25.92148697 Cl 37.72978459 35.38347309 30.17564551 H 33.80668599 37.27578875 29.52164343 H 31.79176391 38.72973239 29.39516115 C 36.67604444 39.00022572 30.17185857 H 37.11771862 39.84476227 30.71782848 H 35.63913062 39.26478689 29.93452040 H 36.67646083 38.12509096 30.83293366 C 38.97408026 38.52247575 29.30378998 H 39.09868271 37.67780034 29.98856786 H 39.32540891 39.43028712 29.81043478 F 41.87427281 33.90020072 28.17566237 F 41.29924604 34.12310563 25.20581875 H 41.52229726 39.18568336 25.08310636 H 41.24063653 37.32140742 26.67949004 C 40.92735847 34.82056850 28.08955278 F 40.97271816 35.63557091 29.12902926 NAME = C18H12N2O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C18H12N2O/c21-18(12-6-2-1-3-7-12)17-16-14(10-11-19-17)13-8-4-5-9-15(13)20-16/h1-11,20H # SMILES : O=C(c1nccc2c1[nH]c1c2cccc1)c1ccccc1 # Smarts: Unknown # Reference code: LEVYIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.15236045 21.90254360 33.37514934 H 28.26013362 22.46760043 33.12234424 C 29.08515469 20.51955823 33.53804573 H 28.13379753 20.00680060 33.39628776 C 27.33323397 25.56496730 34.23589703 H 26.40515423 25.19432282 34.67638694 C 27.45812944 26.92100870 33.91030895 H 26.63260808 27.60982678 34.08935917 O 31.67814587 24.45725740 32.95334096 C 29.47010261 25.02206352 33.51537383 C 30.56661293 24.03496431 33.31113447 C 30.37682806 22.57217993 33.53792875 C 30.22516969 19.79270721 33.88479588 H 30.16400222 18.71287145 34.02238565 C 31.44648497 20.45193385 34.05222851 H 32.33956734 19.88888271 34.32329427 C 31.52333033 21.82790736 33.86712274 H 32.47057515 22.35474566 33.97418055 N 30.79375976 26.98791639 32.64758129 H 31.65014369 26.46533476 32.48143011 C 28.66561316 27.34659937 33.36495641 C 29.20879432 28.60694277 32.91692616 C 28.70857255 29.91251118 32.84746016 H 27.69331962 30.13529039 33.17610764 C 29.53028620 30.92025602 32.35237755 H 29.15782223 31.94200023 32.29108734 C 30.84187470 30.63721881 31.92821200 H 31.46381413 31.44594639 31.54506789 C 31.36521914 29.34784501 31.98531702 H 32.38128064 29.13566622 31.65437957 C 30.53743671 28.33873306 32.48163197 C 29.69007222 26.37324169 33.17455657 NAME = C22H31Cl3N2O7:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C22H31Cl3N2O7/c1-8-9-31-16-12(2)17(30-7)15(29-6)10-13(16)18-14(27-19(28)34-20(3,4)5)11-32-22(26,33-18)21(23,24)25/h8,10,14,18H,1,9,11,26H2,2-7H3,(H,27,28)/t14-,18-,22-/m1/s1 # SMILES : C=CCOc1c(cc(c(c1C)OC)OC)[C@H]1O[C@](N)(OC[C@H]1NC(=O)OC(C)(C)C)C(Cl)(Cl)Cl # Smarts: Unknown # Reference code: LIBHIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 136, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.29744555 46.90032639 46.28306856 C 44.67139170 47.04174807 44.31834397 H 44.75790474 45.18563355 45.32617475 H 39.49640567 47.33896909 46.74778488 H 40.86197854 46.71116125 45.78019541 N 44.58481215 45.46208008 50.04215491 C 43.27956951 45.03187018 50.09169011 O 42.66661901 44.57365733 49.14082181 O 42.81781342 45.17843062 51.36526192 C 41.45585839 44.72380741 51.72344172 C 41.32426122 43.21650023 51.48980618 H 41.34855620 42.97515462 50.42259051 H 40.37219169 42.86309008 51.90851028 H 42.13783155 42.67840042 51.99451781 C 40.40716456 45.52958139 50.95307040 H 40.50941935 46.60208707 51.15743459 H 39.40299124 45.22048655 51.27401369 H 40.49259769 45.36815735 49.87407070 C 41.39130653 45.04472916 53.21716784 H 42.16500641 44.49506706 53.76857089 H 40.40998606 44.76403777 53.62069676 H 41.53896505 46.11893240 53.38853121 C 43.67323169 47.78781313 48.47213452 C 42.80320580 47.55507025 47.40423580 C 43.72203827 47.75914764 45.22263916 H 44.20944341 48.66091881 45.64041209 H 42.84843720 48.11828672 44.64453726 C 41.43867207 47.87807686 47.48713583 C 40.49503836 47.56587032 46.35971897 H 40.38899830 48.41875982 45.67147015 C 40.96264240 48.45330349 48.67282176 O 39.61064003 48.68440199 48.80738128 C 39.22664704 50.06331387 48.74162149 H 39.67810906 50.64572605 49.55791600 H 38.13566388 50.08191217 48.83963371 H 39.51418450 50.50262102 47.77259276 C 41.83294788 48.69735069 49.75617985 O 41.26014796 49.21800099 50.88556679 C 42.09075494 49.33430232 52.03732799 H 42.51608538 48.35904421 52.32325414 H 41.43873022 49.69889812 52.83734799 H 42.91040113 50.05303844 51.87854747 C 43.18177066 48.37012788 49.64366576 H 43.87023957 48.53777189 50.46648498 O 47.38630269 46.27984606 49.72054546 C 45.08812679 47.28304861 48.40350007 H 45.50579332 47.41160716 47.39383844 C 45.20474705 45.77857526 48.77158675 C 46.68735220 45.43247415 48.78364347 H 46.85854525 44.41280260 49.14433987 H 47.11473889 45.54907746 47.77563503 C 45.10196326 45.79076744 44.48838752 H 45.79843683 45.33529803 43.78595129 H 44.93873636 45.93399324 50.86867413 Cl 47.54063077 50.13283049 50.63380875 Cl 49.40592319 47.95215938 51.11971910 Cl 46.70633740 47.82969592 52.20795613 C 47.69429559 48.35948244 50.81326034 N 47.94288406 48.02658932 48.28980724 H 48.92818771 47.78168466 48.37808184 H 47.85080927 49.02476615 48.10661442 C 47.20999757 47.64875943 49.46618974 O 45.87261389 48.05300122 49.34478866 H 45.01352076 47.63129426 43.46282529 NAME = C12H12N2(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H12N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2,(H,13,14) # SMILES : c1ccc(cc1)CNc1ccccn1 # Smarts: Unknown # Reference code: WACKUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.67027491 9.89940992 27.84033891 H 19.81719138 9.41220535 27.36564286 C 20.96971515 9.63665964 29.17611422 H 20.35294887 8.93927669 29.74305484 C 21.11797945 11.08533042 25.65424601 H 20.97855428 10.13580169 25.10944075 C 19.30683004 12.25756163 24.39227770 C 19.70753164 11.75792708 23.13201863 H 20.53412521 11.05574160 23.04036050 C 19.01813004 12.18766793 22.00547508 H 19.30676637 11.81519780 21.02203829 C 17.96604530 13.09668278 22.13880203 H 17.40643535 13.45620979 21.27742515 C 17.65929636 13.54036150 23.42583055 N 18.29955148 13.14617315 24.52920230 N 19.89714084 11.86592454 25.56650930 H 19.62240271 12.41191194 26.37648332 H 16.85120387 14.25991173 23.58357899 C 22.54324212 11.41357760 27.71603938 H 23.15826287 12.11073351 27.14460055 C 22.06083955 10.26130503 29.78590859 H 22.29644779 10.05352093 30.82954983 C 22.84745114 11.15025825 29.05356296 H 23.69943806 11.64195223 29.52301079 H 21.96906831 11.60497686 25.17508096 NAME = C21H24O6(2):GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H24O6/c1-12-16(17-14(25-3)10-13(24-2)11-15(17)26-4)18(20(23)27-5)19(22)21(12)8-6-7-9-21/h6,8,10-12H,7,9H2,1-5H3/t12-,21-/m1/s1 # SMILES : COc1cc(OC)c(c(c1)OC)C1=C(C(=O)OC)C(=O)[C@@]2([C@@H]1C)CCC=C2 # Smarts: Unknown # Reference code: LIHVAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.40991982 13.07961602 22.08061785 O 26.10926485 15.28716028 21.67951785 H 27.66464252 18.84553947 21.29256842 H 25.66276531 19.66635998 21.41383079 C 28.21411472 14.10445343 21.82068139 H 27.88002966 13.35677040 21.11001063 C 27.36274204 15.15035833 22.19476305 C 30.01911331 12.03566478 21.19352588 H 29.77747065 12.42542524 20.19194141 H 30.88392437 11.36906423 21.12157588 H 29.15788590 11.47336560 21.58708188 C 25.55483899 14.21628665 20.92587516 H 25.56628825 13.27671572 21.49973367 H 26.08164307 14.07293899 19.96887814 H 24.51927922 14.50893460 20.72542329 O 23.86477818 18.65269610 24.64964348 O 25.29733142 14.88202378 24.76053534 O 23.61929317 15.83523944 23.56438032 O 29.41425147 17.02690022 24.52847166 C 26.85365868 17.24387053 23.47990283 C 25.55740246 17.10460906 23.87742719 C 24.94782833 18.42402784 24.13534958 C 25.93077577 19.49758817 23.62422540 C 27.26478744 18.70985388 23.44532094 H 27.86662561 18.88949379 24.35134905 C 28.13774212 19.09772705 22.25025988 H 28.34357475 20.17611694 22.26257270 H 29.10210906 18.57645572 22.28892778 C 26.09023572 20.69563489 24.52777200 H 26.32141729 20.58854316 25.58767879 C 25.32266939 20.14846650 22.33689787 H 24.23234701 20.02803343 22.38940166 C 24.85372050 15.82173747 24.12735558 C 22.83506050 14.65280484 23.79708461 H 23.32767625 13.76805119 23.37169822 H 22.68792651 14.49140932 24.87218299 C 27.76198545 16.15917657 23.09887025 C 29.07583498 16.06502429 23.62254085 C 29.93656266 15.02971027 23.26785598 H 30.93529784 14.93673277 23.68341552 C 29.49861838 14.05355405 22.36689916 C 30.71312295 16.98246972 25.11014657 H 31.50180971 17.07160598 24.34675886 H 30.76220870 17.84262238 25.78502989 H 30.86324388 16.05743639 25.68771067 H 24.82872917 22.27923553 22.06961956 H 26.53020540 21.92332547 21.78366171 C 25.97516096 21.85544673 23.87263817 H 26.10383198 22.84008213 24.32216454 C 25.66540718 21.65300242 22.41354151 NAME = C21H34NO3P:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C21H34NO3P/c1-6-22-21(4,5)18-13-12-15(2)14-19(18)25-26(22,24)16(3)20(23)17-10-8-7-9-11-17/h7-11,15-16,18-20,23H,6,12-14H2,1-5H3/t15-,16+,18-,19-,20-,26-/m1/s1 # SMILES : CCN1C(C)(C)[C@@H]2CC[C@H](C[C@H]2O[P@]1(=O)[C@H]([C@H](c1ccccc1)O)C)C # Smarts: Unknown # Reference code: LIJSIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.88490639 15.71715799 15.96017655 O 8.53747119 21.81978421 19.87010230 H 9.22063139 21.42524575 20.46637514 O 11.76728000 19.78899679 18.71302476 C 8.19576529 22.55814200 17.63562237 C 9.07110323 21.73808432 18.56062232 H 9.06075663 20.69133491 18.19385301 C 10.55828895 22.24071151 18.51806271 H 10.55051703 23.22065807 19.02379112 C 7.74103622 23.82317207 18.02802738 H 7.97945010 24.18256721 19.02875219 C 6.64096584 24.11768098 15.89150172 H 6.03543484 24.72269334 15.21648967 C 11.11507343 22.40986013 17.10288570 H 11.05772148 21.47357022 16.53037671 H 12.16182438 22.73617086 17.12446239 H 10.54213170 23.16530050 16.55166611 C 6.97013094 24.59752733 17.16187597 H 6.61723370 25.57857228 17.48144148 C 7.84945967 22.07923084 16.36812665 H 8.18418864 21.08608597 16.06276181 C 7.08032024 22.85319917 15.49739468 H 6.81615139 22.46408815 14.51373310 C 14.21833024 19.71143139 18.76433844 H 14.10780706 19.15714729 19.71336442 C 12.77689952 17.96073606 17.60999268 H 12.61419174 17.40946418 18.55098997 C 12.94987182 19.43604462 17.95790908 C 15.25137645 17.63614199 17.69009588 H 15.20032640 17.05920084 18.62980062 H 16.13550957 17.26796789 17.14775931 C 13.78445432 15.88659531 16.56797268 H 14.64254516 15.47361575 16.01959341 H 13.67183017 15.30762622 17.49673101 C 13.98290089 17.37260825 16.87043888 H 14.09070332 17.90590017 15.90754321 C 15.42483877 19.12384013 18.00322378 H 15.56627413 19.66753864 17.05566205 H 16.34526389 19.27189935 18.58285030 P 11.59462419 21.13332047 19.56918476 C 14.40934970 21.21258862 19.15187020 N 13.13903438 21.74709298 19.73776141 H 12.29571964 23.61297471 20.21918516 H 14.03593564 23.61121556 20.11765746 H 12.95869031 20.03114454 17.02748736 C 14.82491696 22.07139063 17.93895819 H 14.16343213 21.90945995 17.07899752 H 15.85347338 21.85543488 17.62425347 H 14.78099549 23.13835221 18.19243300 C 15.51903366 21.27975025 20.21930529 H 16.46283685 20.89460834 19.81659940 O 10.88557745 20.88906826 20.86042304 C 13.18483474 23.02235082 20.48840442 H 15.71298784 22.30920051 20.54250666 H 15.24683711 20.68416755 21.09932062 C 13.23624223 22.89135168 22.01233455 H 12.37352987 22.31885208 22.37167609 H 13.20732520 23.89127430 22.46868888 H 14.14877607 22.38978170 22.35434101 NAME = C21H21NO3S2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(16-18-6-4-3-5-7-18)20-12-10-19(25-2)11-13-20/h3-15H,16H2,1-2H3 # SMILES : COc1ccc(cc1)[S@]([N]S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1 # Smarts: Unknown # Reference code: AKEWAP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.89575985 22.42563791 22.35855955 S 19.95180393 25.45873944 26.88481029 S 18.49323295 27.73784193 26.46223599 O 19.80126252 28.21967423 26.02957307 O 17.65127988 28.56642751 27.30373025 N 18.61161486 26.28883630 27.25257024 C 17.55716455 27.35052572 24.98496997 C 16.16501315 27.43392648 25.00283971 H 15.66161855 27.77867596 25.90471872 C 15.44433385 27.09355768 23.85948003 H 14.35545474 27.16842726 23.87225999 C 16.09174453 26.66190710 22.69405953 C 15.30476007 26.24061474 21.48310679 H 14.34632089 26.77102223 21.41749523 H 15.07922003 25.16283484 21.52118437 H 15.86160277 26.42193503 20.55497971 C 17.49191158 26.59569755 22.69928408 H 18.01720952 26.26938506 21.80046177 C 18.22625735 26.93721354 23.83136859 H 19.31457206 26.89988633 23.82234282 C 19.28809668 23.72834459 26.82500255 H 20.16716236 23.07459220 26.89084884 H 18.68504790 23.62908181 27.73593249 C 18.50320065 23.51321065 25.56997300 C 19.12796019 23.01568105 24.41772734 H 20.19202386 22.77414344 24.44307678 C 17.03827383 23.12442666 23.21150782 H 16.46811484 22.96987143 22.29547319 C 16.41139185 23.63343837 24.34924442 H 15.35393184 23.89308047 24.32161513 C 17.13841502 23.83063092 25.52123106 H 16.65475499 24.24826683 26.40339186 C 20.36967426 25.91555599 29.57909570 H 19.40506462 26.42259685 29.53859108 C 22.86443915 24.65060033 29.59269328 H 23.84433043 24.17631979 29.62065665 C 22.13457908 24.72301332 28.41615469 H 22.54732354 24.30638442 27.49607324 C 20.87990147 25.34476931 28.41934219 O 23.15090005 25.09435398 31.87094582 C 22.69537230 25.66281960 33.09823349 H 22.55639635 26.75134899 33.01001927 H 23.48260159 25.45562499 33.82909519 H 21.75521167 25.19758243 33.43287793 C 22.35214721 25.21273262 30.77564187 C 21.10351795 25.85110232 30.76409062 H 20.69721188 26.30833580 31.66332436 NAME = C17H18N2O4S3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H18N2O4S3/c1-13-3-7-15(8-4-13)25(20,21)18-17-19(11-12-24-17)26(22,23)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3/b18-17- # SMILES : Cc1ccc(cc1)S(=O)(=O)/N=C/1\SCCN1S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: EVITAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.13816112 27.33908464 31.26397339 H 27.34597003 27.39262879 29.27092395 C 29.62131410 32.05792313 27.07338376 H 28.83045706 32.57676196 26.52911228 C 29.87055799 30.70402081 26.80560560 C 29.07601008 29.96775843 25.76125808 H 28.01263404 30.24031638 25.79638999 H 29.43697761 30.21208391 24.75091153 O 32.10698120 34.40378287 29.73170013 C 30.36922048 32.75664259 28.01892312 H 30.18386094 33.81031743 28.22117039 C 29.39537568 30.57463638 32.24709013 C 29.50834261 29.18174525 32.30174787 H 29.92798522 28.69966484 33.18336273 C 29.05259923 28.42602633 31.22725924 C 28.47301065 29.03826789 30.10409595 C 28.35715046 30.43334376 30.08897017 H 27.91270166 30.92565211 29.22485950 C 28.82469479 31.20973500 31.14502703 H 28.76221048 32.29500199 31.12088297 C 28.00101763 28.21068246 28.94123846 H 28.85330907 27.75193927 28.41861121 H 27.45240376 28.81801824 28.21248016 C 30.89373930 30.06301350 27.51862593 H 31.10398453 29.01004512 27.32513079 N 31.72047234 31.52451728 33.41240652 N 31.66956716 32.48333377 31.29489955 S 34.10076580 31.63832240 32.33945265 S 32.37750847 32.99107446 29.88940563 S 29.99601711 31.54446586 33.60267284 O 33.74868652 32.49846720 29.78662898 O 29.80662670 30.80425879 34.83257975 O 29.55221911 32.90584747 33.46355351 C 32.53092286 30.63281308 34.25647317 H 32.43953227 29.58994765 33.90857303 H 32.18219741 30.69345702 35.29103251 C 33.95542936 31.13577648 34.09322754 H 34.69313642 30.35341082 34.30014342 H 34.15593330 32.00496320 34.73258372 C 32.35085736 31.95529970 32.25570441 C 31.38599974 32.09510741 28.70716145 C 31.65385723 30.74758638 28.46272830 H 32.45732207 30.24645820 29.00092953 NAME = C16H12N2O3(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3/b14-10+ # SMILES : COc1ccc(cc1)/C=C(/c1ccc(cc1)N(=O)=O)\C#N # Smarts: Unknown # Reference code: BANHOO01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 56.35797083 68.92199988 61.30505003 O 57.95315306 67.58942420 61.02486419 C 59.02464951 65.85126393 67.39385336 C 58.59482550 67.16442991 67.74333833 C 59.10045325 65.43569307 66.08860447 C 58.76534113 66.08058313 64.84158035 C 58.17210287 67.35410574 64.70241565 C 57.88715454 67.88728201 63.45245856 C 58.18894037 67.15931402 62.28884087 C 58.77693174 65.88749042 62.40148216 C 59.05364088 65.36776914 63.65053664 C 57.35653682 68.87595714 60.84500068 H 59.08483860 63.10346141 67.49474320 H 59.51252696 64.43296123 65.95480979 H 57.92501300 67.94482564 65.58082512 H 57.42888842 68.87183316 63.39271462 H 59.00356196 65.33229998 61.49253923 H 59.50930939 64.37927971 63.72571970 H 57.26499768 69.00795533 59.76312766 H 57.99230517 69.67324865 61.25850055 N 58.25061384 68.23212675 68.06500592 C 60.21131165 63.38010697 70.66890692 C 60.19503754 64.76453255 70.82455047 C 59.79584397 65.55736638 69.75682510 C 59.41969637 64.98589301 68.52507664 C 59.42539345 63.58071127 68.41224357 C 59.82367839 62.77869342 69.47157029 H 59.78237649 66.64048053 69.87263647 O 60.63458179 61.30796448 71.62326938 O 60.95980778 63.09238762 72.84620179 N 60.63279090 62.53014135 71.79768155 H 60.49609230 65.19967065 71.77450320 NAME = C7H3F3O2(2):GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12) # SMILES : OC(=O)c1ccc(c(c1F)F)F # Smarts: Unknown # Reference code: WEBNAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.48563200 51.19677193 47.05574522 C 46.46472135 51.71837244 45.05821819 H 43.88258784 51.16361605 47.82398649 O 45.21532219 52.93943580 48.29295803 C 46.32074918 52.48321461 46.22677477 C 45.30701486 52.25124120 47.29381905 F 47.57837231 51.28605221 43.01060757 F 49.25077914 53.37942032 43.43219443 C 47.45446292 52.02620763 44.12066471 C 48.30851862 53.10513875 44.34846088 C 48.18877225 53.88019515 45.49722460 C 47.20118061 53.56155822 46.41813264 H 48.86852553 54.71609150 45.64942632 H 47.07852686 54.14590685 47.32808388 NAME = C14H8F2N2O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H8F2N2O/c15-11-2-1-3-12(16)13(11)14(19)18-10-6-4-9(8-17)5-7-10/h1-7H,(H,18,19) # SMILES : N#Cc1ccc(cc1)NC(=O)c1c(F)cccc1F # Smarts: Unknown # Reference code: WADCEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.32757750 48.90881028 43.51404959 C 47.10205839 48.24898961 43.60283509 C 46.60115495 47.83735074 44.83735451 C 47.35302077 48.10016459 45.97400528 H 48.74153708 49.22853374 42.56009409 H 46.53021129 48.05122119 42.69748358 H 45.64576757 47.32562698 44.93215113 F 50.22790248 49.78169082 44.58634712 O 49.67686760 50.31766340 47.40238823 N 49.61990828 48.09799949 48.02950411 C 49.03746282 49.16077578 44.68070266 C 48.58179406 48.77037139 45.94898641 C 49.34401779 49.16134119 47.19230220 H 49.26088725 47.19760344 47.72824082 N 52.69767307 47.76704188 54.08026404 C 50.26200457 48.09645229 49.27308666 C 50.34630239 46.86532741 49.94957253 C 50.97019534 46.77571620 51.18258160 C 51.52876604 47.92377834 51.77309207 C 51.44357768 49.15210501 51.09597988 C 50.81971778 49.24677872 49.85864633 C 52.17209657 47.83889174 53.04233592 H 49.91332433 45.97069515 49.49919842 H 51.03006615 45.81958723 51.69929266 H 51.87476145 50.04276210 51.55000764 H 50.75643012 50.19731502 49.33898569 NAME = C10H10N4O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H10N4O2/c1-7-12-10(14(15)16)6-13(7)9-5-3-2-4-8(9)11/h2-6H,11H2,1H3 # SMILES : Nc1ccccc1n1cc(nc1C)N(=O)=O # Smarts: Unknown # Reference code: LIXDAY01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.89258235 46.92914446 35.73993353 H 38.03285787 47.24750583 34.70708204 C 38.29176122 47.73568678 36.80227433 H 38.75557160 48.70208355 36.61455640 H 36.47706116 43.32813513 36.77171608 N 36.88497559 44.87590752 34.87461615 C 37.69949700 44.08267347 34.10240415 H 38.76576237 44.00073817 34.26426386 C 36.84645041 43.50921227 33.18440011 N 37.24269566 42.58199347 32.14521989 O 38.44962513 42.29629139 32.09696221 O 36.37505285 42.14364774 31.39296161 N 35.55639730 43.91310267 33.35577324 C 35.58831946 44.74240303 34.38125000 H 33.54151942 45.23749770 34.36568142 H 34.58906255 46.54806692 34.97500009 H 34.24217876 45.14797370 36.00468433 C 34.42726153 45.46132369 34.96708169 C 38.08375396 47.28398992 38.10898563 H 38.38831311 47.90234560 38.95308022 C 37.49346045 46.04927244 38.35284549 H 37.33940639 45.71082112 39.37842710 C 37.08919752 45.21786245 37.29205671 N 36.45513421 44.00888629 37.52310650 H 36.59062536 43.59984401 38.43983159 NAME = C10H9N3O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H9N3O3/c1-7-11-10(13(15)16)6-12(7)8-4-2-3-5-9(8)14/h2-6,14H,1H3 # SMILES : Oc1ccccc1n1cc(nc1C)N(=O)=O # Smarts: Unknown # Reference code: LIXDEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.71443180 33.86151599 43.62461687 C 33.24723999 35.01260895 44.26128572 H 32.26917173 35.42210222 44.01569755 H 33.71432430 36.54475935 45.71995754 N 36.10818361 35.76994353 46.52331918 C 35.30380414 35.12332024 45.53748137 C 35.77058941 33.95880299 44.90184424 O 36.99622895 33.48443531 45.26684242 H 37.17621019 32.66534114 44.77806501 C 34.96675208 33.33840535 43.93973183 H 35.32642145 32.43432739 43.44432032 C 34.04845660 35.63988350 45.21299536 H 38.32320498 35.76149396 44.59618751 C 35.83487152 35.81301025 47.86847025 H 34.98431185 35.31482938 48.31316843 C 37.27361130 36.50443147 46.31285023 C 37.88239619 36.69596185 44.97120080 H 37.14150067 37.03529681 44.23433039 H 38.67272254 37.44763036 45.05420549 N 37.73185538 36.99506495 47.44713416 C 36.85485555 36.57084503 48.39969501 N 37.00419278 36.89913444 49.80087361 O 37.96909602 37.58103456 50.14085176 O 36.13003002 36.45800962 50.56416061 NAME = C15H13NO2(3):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H13NO2/c1-8(2)14-13(17)11-5-4-10-6-9(3)16-7-12(10)15(11)18-14/h4-7H,1-3H3 # SMILES : Cc1ncc2c(c1)ccc1c2OC(=C(C)C)C1=O # Smarts: Unknown # Reference code: LIXWOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.74036186 33.63816302 40.66321457 H 39.28195426 36.33239097 40.69682719 H 38.65414880 32.97541949 41.53550932 H 37.90584902 34.34852112 40.67382115 O 45.03089234 35.39972920 40.68224765 N 41.16214181 33.51033136 40.66079488 C 40.07032554 34.33240598 40.67150535 C 40.18031192 35.71373039 40.68876596 C 41.44850934 36.33563099 40.69601956 C 46.06241239 36.35876499 40.69311078 C 43.85158224 36.08354250 40.69156083 C 42.58392959 35.46214168 40.68463777 C 42.35993708 34.06493472 40.66727717 C 47.35028316 35.95101212 40.68666158 C 47.71542573 34.49835565 40.66812579 H 43.21599585 33.38520386 40.65840407 H 49.11425778 36.78886370 39.81338395 H 48.33254832 34.27574683 39.78375685 H 48.33495041 34.25382450 41.54498634 H 46.84205089 33.84031652 40.66111148 O 46.02689865 38.81628519 40.72335131 C 41.62379925 37.75315942 40.71349561 C 42.88127768 38.31117895 40.71961251 C 44.00928369 37.45983054 40.70840341 C 45.45083474 37.72906050 40.71053352 C 48.47473184 36.93910654 40.69764234 H 40.73667146 38.38646834 40.72181654 H 43.02667276 39.39125405 40.73282476 H 49.11724256 36.76587974 41.57550078 H 48.11799638 37.97261867 40.71164994 NAME = C4H5NO3:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C4H5NO3/c6-3-2-8-4(7)1-5-3/h1-2H2,(H,5,6) # SMILES : O=C1OCC(=O)NC1 # Smarts: Unknown # Reference code: WEHYAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.88813080 17.25553645 19.11534157 O 21.66138214 13.15236221 18.12859110 N 22.08802027 15.04852151 19.33998077 C 24.06653370 16.43919200 18.77725095 C 22.66862226 16.37918794 19.38124438 H 22.04688633 17.12496951 18.85077190 C 22.26644160 14.20437960 18.28730332 C 23.30590030 14.68893641 17.28465679 H 22.79673181 15.23185865 16.47094181 H 23.80231107 13.81453219 16.85497257 H 21.36947567 14.79390820 20.01137934 H 22.75906215 16.71575183 20.41920062 NAME = C8H10N2S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11) # SMILES : NC(=S)Nc1ccccc1C # Smarts: Unknown # Reference code: MOFBAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 31.79242581 30.49664132 30.08608888 C 31.48498337 30.01636094 31.65755502 C 31.94486314 28.29082835 33.44175737 C 31.78076567 26.88888510 33.52246038 C 31.68918709 26.30911309 34.79136039 H 31.55854515 25.22824556 34.86265043 C 31.74335014 27.07527691 35.95625384 H 31.65834879 26.59448859 36.93007116 C 31.91742279 28.45534476 35.86293997 H 31.98736215 29.06523436 36.76323061 C 32.03260837 29.05986871 34.61261672 H 32.22769348 30.12890585 34.53943749 C 31.70383240 26.04653657 32.27873654 H 31.46493929 25.00664726 32.52857951 H 32.65756682 26.03510348 31.72652314 H 30.93664731 26.41731221 31.58398096 N 32.06863699 28.88110000 32.16418187 H 32.55726375 28.35829408 31.44431291 N 30.66417740 30.71474918 32.48796871 H 30.30320841 30.29340622 33.33849219 NAME = C36H28N2O2:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C36H28N2O2/c39-35-31(33(25-15-5-1-6-16-25)37(35)27-19-9-3-10-20-27)29-23-13-14-24-30(29)32-34(26-17-7-2-8-18-26)38(36(32)40)28-21-11-4-12-22-28/h1-24,31-34H/t31-,32-,33-,34-/m0/s1 # SMILES : O=C1N(c2ccccc2)[C@H]([C@@H]1c1ccccc1[C@@H]1C(=O)N([C@H]1c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LIZRUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.98897551 27.11181338 32.86385301 C 32.08038876 26.92015446 33.37096144 H 32.43339579 27.30467972 32.41419764 O 32.45706998 24.69740904 38.45321070 N 33.50192519 25.66106117 36.54230134 C 33.40777453 25.05955399 37.79095800 C 34.93809573 25.06295894 37.97020055 H 35.21946865 25.82236547 38.71175246 C 34.97924458 25.68689884 36.51775011 H 35.38880486 24.97198689 35.78790041 C 35.66347455 23.76625860 38.19496413 C 35.00136378 22.54457267 38.02802296 H 33.94033995 22.54218184 37.77946288 C 35.67256360 21.33393048 38.19967486 H 35.13692495 20.39410249 38.06774515 C 32.56817068 26.04512437 35.57341698 C 31.19094512 25.93625327 35.83380407 H 30.85800318 25.54843498 36.79392350 C 30.27793960 26.31973157 34.85512012 H 29.21139705 26.23013874 35.06152860 C 33.01004676 26.53972249 34.33659333 H 34.07595075 26.63532324 34.13581954 C 35.64275542 27.02870554 36.37414241 C 35.79510361 27.11041951 40.97917457 H 35.33593008 26.20823363 41.38780615 C 35.12527207 28.33118844 41.06530225 H 34.14410323 28.37800368 41.53734710 C 35.05793727 28.19394359 36.88536991 H 34.07722584 28.14488616 37.35906539 C 35.71683884 29.48813331 40.55664723 H 35.20003952 30.44481413 40.63078302 C 35.72003852 29.41523755 36.78542175 H 35.25317830 30.31451407 37.18614005 O 40.23839243 24.69740904 38.28881529 N 39.19353722 25.66106117 40.19972464 C 39.28768788 25.05955399 38.95106799 C 37.75736668 25.06295894 38.77182543 H 37.47599376 25.82236547 38.03027352 C 37.71621782 25.68689884 40.22427587 H 37.30665754 24.97198689 40.95412557 C 37.03198786 23.76625859 38.54706185 C 37.69409863 22.54457267 38.71400302 H 38.75512246 22.54218184 38.96256310 C 37.02289881 21.33393048 38.54235111 H 37.55853745 20.39410249 38.67428082 C 40.12729172 26.04512437 41.16860901 C 41.50451728 25.93625327 40.90822192 H 41.83745923 25.54843498 39.94810249 C 42.41752280 26.31973157 41.88690587 H 43.48406536 26.23013874 41.68049739 C 41.98363481 26.81318988 43.11990683 H 42.70648688 27.11181338 43.87817298 C 40.61507364 26.92015446 43.37106455 H 40.26206661 27.30467972 44.32782834 C 39.68541564 26.53972249 42.40543265 H 38.61951165 26.63532324 42.60620645 C 37.05270699 27.02870554 40.36788357 C 36.90035880 27.11041951 35.76285141 H 37.35953232 26.20823363 35.35421982 C 37.57019034 28.33118844 35.67672373 H 38.55135918 28.37800368 35.20467888 C 37.63752513 28.19394359 39.85665608 H 38.61823656 28.14488616 39.38296060 C 36.97862357 29.48813331 36.18537875 H 37.49542289 30.44481413 36.11124296 C 36.97542389 29.41523755 39.95660424 H 37.44228411 30.31451408 39.55588594 NAME = C24H25N3O3:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C24H25N3O3/c1-24(2)18-13-27(12-16-6-9-19-20(10-16)30-14-29-19)23(28)21(18)22(26(24)3)17-7-4-15(11-25)5-8-17/h4-10,18,21-22H,12-14H2,1-3H3/t18-,21+,22+/m0/s1 # SMILES : N#Cc1ccc(cc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]2C(N1C)(C)C)Cc1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: LIZXAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.75562942 41.33813838 38.35787702 N 27.89670066 44.95656741 29.10014409 C 27.51322031 44.85592744 30.19626224 C 27.06645784 44.74160154 31.54608013 C 26.02659342 45.55807555 32.02284170 H 25.54982925 46.26901000 31.35024469 C 25.62268826 45.45579728 33.34778794 H 24.82351730 46.09925205 33.71678504 C 26.24958663 44.56191781 34.22394294 C 27.28133987 43.75041267 33.73963931 H 27.76265277 43.05239506 34.42309789 C 27.68474035 43.82699946 32.41373554 H 28.49103317 43.19769532 32.04304754 C 25.84070140 44.51838351 35.68625077 H 24.75096465 44.72890070 35.72507809 N 26.16038930 43.23025405 36.30562556 C 25.22371827 42.17283698 35.97441229 H 25.21394853 42.02041002 34.88672877 H 24.18145125 42.38607729 36.29034844 C 26.52576381 43.41925335 37.72682467 C 27.36697496 42.24212448 38.23419046 H 28.18134153 42.00375430 37.53950924 C 27.31343359 44.74041015 37.63783061 C 26.56042537 45.58182351 36.59576402 H 25.81658306 46.26231291 37.02285904 C 27.64178692 46.41113381 35.90774091 O 27.47678381 47.39973627 35.20177572 N 28.84902337 45.85144434 36.23376100 C 28.74798263 44.66038859 37.06327976 H 28.89700382 43.74680545 36.46512650 H 29.96077884 47.40538107 35.47626418 C 30.20216281 46.25115099 33.14585499 H 29.67629126 47.20517858 33.14638797 C 30.54595739 45.65787111 31.91921462 H 30.31733840 46.13137389 30.96664567 C 25.30815576 43.60997936 38.66106760 H 24.67294694 44.44955340 38.34744625 H 25.63759489 43.80651374 39.69028677 H 24.68317152 42.70754127 38.68344735 H 27.79933744 42.47533090 39.21674773 H 27.34381872 45.24238474 38.61406018 H 31.21930208 41.65746529 31.35089413 H 29.51517417 44.67614337 37.85226714 C 30.09979652 46.33259249 35.66090650 H 30.88755086 46.21428132 36.42043461 C 30.49549225 45.64510781 34.37122927 C 31.16988454 44.42779054 31.97976124 C 31.45389909 43.80604500 33.19576547 C 31.14239314 44.39052929 34.40666162 H 31.40354526 43.90736744 35.34782171 O 31.64269550 43.65488223 30.94258984 C 32.00862240 42.40713818 31.54863229 H 32.97909325 42.08025395 31.15499023 O 32.11665550 42.61936591 32.96811178 NAME = C19H26N2O6S2:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C19H26N2O6S2/c1-8(2)18(24)26-7-27-19(25)15-16(29-11-5-12(28)20-6-11)9(3)14-13(10(4)22)17(23)21(14)15/h8-11,13-14,22H,5-7H2,1-4H3,(H,20,28)/t9-,10-,11-,13-,14-/m1/s1 # SMILES : S=C1NC[C@@H](C1)SC1=C(C(=O)OCOC(=O)C(C)C)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C # Smarts: Unknown # Reference code: LODTAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 31.54993656 29.26686395 33.92940040 N 34.31377793 36.25904306 36.48114753 N 32.45594599 29.27481736 36.45188992 C 33.56617779 35.43324123 37.34764410 C 33.85450025 34.11501117 37.10972627 C 35.00829600 33.99171525 36.10015805 C 35.03010356 35.42268161 35.48997514 C 35.41848425 37.11322507 36.70168470 C 32.61469511 35.93669492 38.33642374 C 33.35201772 31.39311017 36.82332665 C 32.92850901 30.10107160 37.55491789 C 32.15923409 29.93376519 35.30820979 C 32.47368979 31.40096525 35.56042265 H 34.76552586 33.27504019 35.30446955 H 34.53543371 35.44681417 34.51016420 H 34.41087996 31.30615233 36.54727288 H 33.76383451 29.62702816 38.08606762 H 32.12246970 30.29479787 38.28512562 H 32.24239876 28.28681821 36.54366142 H 32.95039269 31.86056146 34.68880488 H 31.52802508 31.93629419 35.73692127 O 32.10564525 35.24008633 39.19840164 O 35.46632501 37.72681852 33.79780770 O 32.36359147 37.26779375 38.15042782 C 31.55790925 37.90345620 39.14496938 H 31.04217567 38.72017228 38.63169353 O 32.39085235 38.40847401 40.17790963 O 32.52389376 40.41431961 39.09176518 C 32.87777155 39.69243931 39.99374038 C 33.90211901 40.01471576 41.06411135 C 34.01058387 41.52374774 41.28552963 C 35.25165353 39.38766863 40.65806756 H 30.88713526 37.17739281 39.61288322 H 33.56085994 39.52203286 41.98761105 H 34.74714414 41.73633144 42.07157093 H 33.04954079 41.95819395 41.58962940 H 34.32996010 42.03163547 40.36668136 H 35.61210456 39.81274894 39.71285921 H 35.16814043 38.30302217 40.52246787 H 35.99933175 39.58507130 41.43780669 H 37.72633249 36.92696370 32.49129775 C 36.24348976 36.39458390 35.60344909 C 36.30159076 33.53710972 36.79499702 C 36.66456186 37.18875493 34.37350247 C 37.43995008 36.33370651 33.37115250 H 37.13275746 35.93743323 36.05798304 H 36.57955219 34.21933991 37.60914596 H 36.18628360 32.53933638 37.23644759 H 37.13017712 33.49348139 36.07516931 H 38.36277100 35.93896792 33.81924893 H 36.82877902 35.48908821 33.02439094 O 35.61634788 38.00086386 37.49257168 H 37.30987336 38.01290570 34.73095504 H 35.71633144 38.34182123 33.09227615 NAME = C25H34N2O2:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C25H34N2O2/c28-23-18-26(22-14-8-3-9-15-22)19-24(29)25(23)27(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-2,4-7,10-13,22-25,28-29H,3,8-9,14-19H2/t23-,24-/m0/s1 # SMILES : O[C@H]1CN(C[C@@H]([C@@H]1N(Cc1ccccc1)Cc1ccccc1)O)C1CCCCC1 # Smarts: Unknown # Reference code: LOGZEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.30269367 37.83544395 26.55293580 H 28.47388028 37.17469182 26.86063557 H 28.99168921 38.29542129 25.60323543 H 30.38476783 36.19634752 25.61925625 H 31.36208596 37.63278215 25.92319272 N 30.13771975 39.26597936 30.06527035 C 29.98527856 38.30980842 28.95311994 H 29.20278870 37.60830453 29.29423726 C 31.26080337 37.48311335 28.74488052 C 31.05982843 36.40085280 27.67638588 C 29.50779427 38.91891551 27.61962135 H 28.18920486 38.88437308 30.72109854 H 31.99766441 35.84683732 27.52417372 H 30.32210727 35.66445064 28.03884190 H 28.57534633 39.48295843 27.77169572 O 27.89436862 40.94907213 32.52278349 C 28.87863744 39.73882234 30.63482634 C 29.10303072 40.35769565 32.02556691 C 30.17347344 41.45898095 31.95993700 C 31.03369510 40.40281289 29.84386020 C 29.78794560 43.35962569 33.48644573 C 30.07142232 44.41964267 32.44737213 C 29.03431094 45.02721986 31.73291223 H 28.00508386 44.71990024 31.92666956 C 29.30410347 46.00787327 30.77432235 H 28.48389625 46.46948170 30.22379568 C 30.62083867 46.38890132 30.51762933 H 30.83510018 47.15172361 29.76887634 H 27.28689680 40.23520951 32.77062319 H 28.37920205 40.50455097 30.00238839 H 29.43771189 39.55864658 32.71026644 H 29.76257616 42.24774569 31.30797549 H 30.56466198 41.20874252 29.24135570 H 29.73592231 41.08428577 34.93051446 H 28.69524883 43.20125729 33.57201347 H 30.13613758 43.72331390 34.46598853 H 30.25824072 39.64266558 27.26016362 H 31.55858634 37.03604121 29.70469252 H 32.08874424 38.14177611 28.43454866 H 31.68733651 39.08854735 31.66814483 O 32.13230681 39.91726999 31.93824524 N 30.51732560 42.11983374 33.21792012 C 31.42952352 40.93950574 31.22046503 C 30.69264348 41.28347814 34.40171103 C 31.67872007 41.89735145 35.37152828 C 32.98514681 42.18273872 34.94992221 H 33.26688979 41.95462511 33.92135440 H 34.92179832 42.95707865 35.49027956 C 31.66542021 45.78530380 31.22516942 H 32.69690360 46.08148377 31.03132895 C 31.39223302 44.80826442 32.18008232 H 32.20310674 44.32721584 32.72866891 H 32.12253278 41.78672023 31.12358226 H 31.93617545 40.06691364 29.31829543 H 31.09246309 40.31783018 34.06691168 C 33.90712732 42.74578887 35.82949725 C 33.53668532 43.03693084 37.14645272 H 34.25745171 43.48150727 37.83291317 C 32.23986568 42.75693506 37.57538978 H 31.94060676 42.98558088 38.59863795 C 31.31849608 42.19045291 36.68990746 H 30.30102535 41.97768325 37.02412799 NAME = C15H11BrO2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H11BrO2/c16-13(14(17)11-7-3-1-4-8-11)15(18)12-9-5-2-6-10-12/h1-10,13H # SMILES : BrC(C(=O)c1ccccc1)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: LOJDEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 55.97249035 58.53894781 57.61270604 C 55.69074949 57.39524080 58.37693366 C 54.37285101 57.05457468 58.67619404 C 53.32366336 57.85294804 58.21831165 H 52.29349421 57.58658482 58.45478365 C 53.59513387 58.99453316 57.45798463 H 52.77695349 59.62089448 57.10312246 C 54.90913096 59.33403045 57.15619206 H 55.14503325 60.21927813 56.56723582 C 59.57603519 56.07332103 59.79262048 H 59.74001730 55.94007718 58.72395244 C 59.95961379 55.05899841 60.66791432 H 60.39702109 54.14162044 60.27507340 C 59.78975975 55.22121802 62.04413285 H 60.08677255 54.42496572 62.72669417 Br 60.24805397 58.66116306 57.15560288 O 57.57023639 59.89217608 56.48922228 O 58.24235301 59.47188276 59.87203277 C 59.02426472 57.26537481 60.28825461 C 58.57783422 58.39174382 59.41385792 C 58.50473651 58.16164934 57.89116451 H 58.38825719 57.10101739 57.64335769 C 57.36048048 58.96802426 57.24978031 H 56.49124815 56.75550208 58.74805586 C 59.24251942 56.40588368 62.54634269 H 59.11033980 56.53361915 63.62052645 C 58.86654119 57.42228808 61.67536945 H 58.44093843 58.35512324 62.04289780 NAME = C22H25NO3:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H25NO3/c24-20-11-13-23-19(15-20)16-21-12-14-25-22(26-21,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,21,23H,11-16H2/t19-,21-/m0/s1 # SMILES : O=C1CCN[C@@H](C1)C[C@@H]1CCOC(O1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LOLPUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.50485166 29.67217848 26.22354390 H 29.54647436 29.89807306 24.79423797 O 29.42194463 27.31365914 26.42798278 N 31.85243415 30.57311873 26.31449389 H 32.03640472 30.86754457 25.35272915 C 30.43194781 30.68206553 26.61628181 H 30.09736104 31.70354498 26.38990611 H 30.30443429 30.54067163 27.70182700 C 30.10123958 28.25241075 26.04509976 C 31.58854039 28.13025559 25.77433182 H 31.76522352 28.26178202 24.69211742 H 31.91784939 27.12178931 26.05650264 C 32.38072193 29.22873375 26.54013681 H 32.26765252 29.02579105 27.61819949 C 33.87415849 29.16709075 26.21354266 H 34.22594036 28.13381318 26.35424556 H 34.03192601 29.41409307 25.14932928 C 34.73231797 30.09893259 27.05941643 H 34.39467039 31.14035817 26.91076978 C 36.98875766 30.82018797 27.79010138 H 38.07322496 30.67725879 27.70908811 H 36.77256430 31.89742184 27.66896533 C 36.22465791 30.00541587 26.75288630 H 36.54736870 28.95387531 26.79201970 H 36.43127246 30.39169253 25.74326807 O 34.50187062 29.72312851 28.43195211 C 35.25356186 30.46589990 29.38682306 O 36.65005638 30.39209648 29.11477185 C 34.78259898 31.93193833 29.47759253 C 35.63021002 32.89886923 30.03165174 H 36.63401131 32.61166121 30.34367458 C 33.49006775 32.30327673 29.09265619 H 32.82393713 31.56531019 28.64863374 C 35.02269647 29.78499922 30.73155225 C 33.75137722 29.29941652 31.05528393 H 32.94504358 29.37657167 30.32807540 C 33.51861065 28.71027174 32.29691286 H 32.52557194 28.32918034 32.53566881 C 34.55182688 28.60695725 33.23045768 H 34.36912763 28.14756536 34.20188993 C 35.81959728 29.09382839 32.91076932 H 36.63367242 29.01325488 33.63145245 C 36.05556908 29.68167785 31.66722113 H 37.04666388 30.05099325 31.41235701 C 35.19810631 34.21505820 30.18779013 H 35.86982776 34.95673324 30.62057893 C 33.90904876 34.58188998 29.79556370 H 33.57007715 35.61055417 29.91815329 C 33.05856048 33.62124568 29.24742141 H 32.05099931 33.89693102 28.93478744 NAME = C6H7N3O(2):GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10) # SMILES : NNC(=O)c1ccccn1 # Smarts: Unknown # Reference code: WERHUX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.50378500 37.09328091 31.40430024 N 27.10391209 38.01823938 32.64054761 H 27.31813158 38.67482871 33.40247334 H 26.46738601 37.32528977 33.04658076 O 29.34501570 38.18461372 34.24338521 N 30.66018132 36.56878813 31.33729489 C 31.80231282 36.10093515 30.82357569 H 31.74494632 35.70023056 29.80893123 C 33.01569001 36.11111575 31.51607800 H 33.91631341 35.71689316 31.04702525 C 33.04138857 36.63591494 32.80777218 H 33.96956744 36.66118609 33.37865535 C 31.86013922 37.12964026 33.35575914 H 31.80842980 37.55746082 34.35532411 C 30.69688220 37.07257634 32.58400851 C 29.40883639 37.59958649 33.15716179 NAME = C19H25N3O4:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C19H25N3O4/c1-11(2)15-18(24-3)21-16(19(20-15)25-4)17(23)13-10-14(26-22-13)12-8-6-5-7-9-12/h5-9,11,14-17,23H,10H2,1-4H3/t14-,15-,16+,17-/m1/s1 # SMILES : COC1=N[C@H](C(C)C)C(=N[C@H]1[C@@H]([C]1[N]O[C@H](C1)c1ccccc1)O)OC # Smarts: Unknown # Reference code: LUDREI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 53.41569689 41.71602990 47.68270258 C 54.18268092 42.55333690 48.28083622 C 54.83184916 43.55247369 47.36485435 H 55.89598974 43.30697999 47.23327541 C 53.99439902 43.32826790 46.09462562 H 54.62076991 43.21387360 45.19951676 O 55.70479614 42.87438840 50.05815015 H 55.87386637 42.62423612 50.98065607 O 53.99367642 42.24146443 52.49029866 N 53.38268064 44.43493583 52.74573977 C 54.36227432 42.47764021 49.76733501 H 54.18253252 41.43796633 50.08020928 C 53.30776098 43.36846100 50.49379377 H 52.34350390 42.85004593 50.33123575 C 53.54755215 43.42672236 51.99103379 H 50.63323283 43.91796188 52.43489027 C 54.19213461 42.19659146 53.91583734 H 54.53410901 41.17925887 54.12716308 H 53.25245507 42.40880591 54.44156908 H 54.94118704 42.93534566 54.22807734 C 53.04217451 47.05993372 48.72376002 H 54.04865582 46.78488852 48.38251634 H 52.84297384 48.11298753 48.50601386 H 52.31182315 46.41252724 48.22637746 H 54.75835408 44.57115978 47.75807548 C 52.95544282 44.40754800 45.85921466 C 53.34662623 45.61919214 45.27473970 H 54.38422569 45.75900978 44.96441985 C 52.42418849 46.64748160 45.08243398 H 52.74245193 47.58227130 44.62039100 C 51.09369014 46.47415325 45.47078700 H 50.36917732 47.27372687 45.31685886 C 50.69748959 45.26773529 46.05032730 H 49.66004790 45.12312428 46.35270645 C 51.62194134 44.23930867 46.24390206 H 51.31212800 43.29391764 46.68596488 O 52.94238157 46.93927063 50.15578000 N 53.23371826 44.68334604 49.89182624 C 52.88435761 45.66624294 52.15575067 H 53.49120836 46.49364332 52.55934503 C 53.03661373 45.68599587 50.65278131 C 51.41314308 45.95498919 52.58601335 H 51.17061886 46.93394809 52.14289223 C 51.30943477 46.07507860 54.10907407 H 51.99219474 46.84324561 54.49823340 H 51.56318209 45.12531158 54.59804906 H 50.28817499 46.35040895 54.40567741 C 50.42901678 44.92006866 52.03134593 H 50.46870245 44.86210533 50.93483153 H 49.40019904 45.18216783 52.31209922 NAME = C21H34O4:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C21H34O4/c1-12(22)14-5-9-21(25)17(14,2)8-6-15-18(3)7-4-13-10-19(13,18)16(23)11-20(15,21)24/h12-16,22-25H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-,19+,20+,21-/m1/s1 # SMILES : C[C@H]([C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@@]2(O)C[C@H]([C@]23[C@]1(C)CC[C@@H]3C2)O)O)O # Smarts: Unknown # Reference code: LUDTUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.33026335 32.45865293 36.09297310 H 23.36969787 32.29547817 35.97557616 O 21.95756994 31.32374009 35.27660985 H 21.69019305 30.76585572 36.02454267 C 24.18013441 30.26314988 35.05286919 H 24.07352510 29.79347716 36.04207440 H 24.71501513 29.54604579 34.41393987 C 25.19753466 32.20589966 33.79143589 C 23.87501845 32.45334520 32.98384066 C 22.81595002 30.51065428 34.41202768 H 22.30718671 29.54584400 34.24306297 C 22.96753304 31.20774376 33.08819881 C 23.15293227 33.75220288 33.38336717 H 22.18870934 33.81739636 32.86169492 H 23.74243820 34.63451629 33.10041407 H 22.95584327 33.81725888 34.45782469 C 21.85380942 31.07359666 32.07799923 H 21.59074659 31.92662947 31.45329814 H 20.99829785 30.46905747 32.37670535 C 23.16015912 30.35983735 31.84034116 H 23.17062375 29.27149473 31.91306196 C 24.22105203 32.49448880 31.46233594 H 23.47138874 33.10163005 30.93511626 H 25.18806852 32.97976234 31.27742030 C 24.18351204 31.04230346 30.95454020 H 25.16126147 30.55255749 31.08210403 C 25.00987988 31.55143029 35.18356181 C 26.37828242 31.24189131 35.89522930 C 27.45570414 32.40405614 35.83441233 O 26.07038984 30.91638576 37.26037921 H 25.37123426 31.55612611 37.50081752 H 25.76555842 31.46299863 33.20170173 C 27.14469644 30.02597799 35.36105453 H 27.26451629 30.08833827 34.26893887 H 26.62841088 29.08745983 35.59522417 C 26.08414925 33.44759201 33.91544749 H 26.18785272 33.94399305 32.93923809 H 25.61043329 34.17703450 34.58670696 C 27.46406617 33.05666097 34.43087370 H 28.13340647 33.92976926 34.46863570 H 27.91868949 32.36087055 33.70585765 C 28.49523672 30.14336758 36.06478375 H 29.27210050 29.51998366 35.60324657 H 28.37708662 29.81040090 37.10600703 C 28.84027960 31.64763384 36.01591530 H 29.42931613 31.83651681 35.10275299 O 30.21764791 33.42224652 36.80785411 H 30.77359394 33.74136458 37.53518534 C 29.75323995 32.09947847 37.15800490 H 29.16807472 32.14877972 38.09517926 C 30.95134303 31.17425309 37.37438130 H 31.52972159 31.06558323 36.44617616 H 30.64310984 30.17768016 37.71653209 H 31.61887730 31.59057224 38.14355011 C 27.17936147 33.48783867 36.88727802 H 27.94881803 34.26616616 36.83767018 H 27.17630398 33.07474062 37.90291188 H 26.19927226 33.95076892 36.72345312 NAME = C30H18S2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C30H18S2/c1-2-7-19(8-3-1)25-17-21-18-26(27-11-6-15-31-27)23-13-12-20-9-4-5-10-22(20)29(23)28(21)30-24(25)14-16-32-30/h1-18H # SMILES : c1ccc(cc1)c1cc2cc(c3cccs3)c3c(c2c2c1ccs2)c1ccccc1cc3 # Smarts: Unknown # Reference code: LUFHOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.26030229 24.59000924 36.75790328 C 29.62129586 24.32158126 38.06256624 H 29.13569289 23.51676789 38.61410717 C 30.66543575 25.05680404 38.65654320 H 31.01416360 24.79655379 39.65573033 C 32.27030084 28.31891459 33.70605355 C 31.38808270 27.50076151 34.50386092 C 30.46126009 26.60732268 33.88636255 H 30.38402015 26.61254182 32.80126235 C 29.68527818 25.75798098 34.62281694 H 28.95748696 25.10958562 34.13296720 C 29.89643518 25.61895565 36.02302231 C 31.47638157 27.53906662 35.92344301 C 32.21357710 28.30987166 32.23606000 C 31.16076899 28.60573076 31.39124362 H 30.17696457 28.88877127 31.76028818 C 31.50538872 28.54353534 30.01613577 H 30.81221333 28.75566846 29.20486351 C 32.81930177 28.19309663 29.81539344 C 31.17856412 30.08147719 40.01407098 H 30.58129532 30.28454450 40.89762987 C 31.26615447 26.09786480 37.97462985 C 30.85805977 26.46000991 36.66724746 S 30.63597455 28.89141317 38.88949947 C 34.06256153 30.25347652 36.32854812 H 34.84803026 30.67296917 35.69842298 C 33.18868337 29.29637582 35.74880758 C 33.21335601 29.09090068 34.34482834 H 33.93217168 29.66047522 33.75458866 H 33.34965231 28.06542222 28.87756095 S 33.63142291 27.93902311 31.30619306 C 32.35513700 30.66239186 39.64393098 H 32.84619801 31.44459575 40.21684047 C 32.84397514 30.16492307 38.39322319 C 33.95088921 30.66510534 37.63956753 H 32.09647345 26.62535060 38.43718510 C 32.21944075 28.61157013 36.54249973 C 32.01074090 29.15559626 37.84777174 C 34.90438620 31.64154417 38.21403649 C 35.54023214 31.39142761 39.44209774 H 35.32405310 30.46609212 39.97649055 C 36.46109388 32.29696955 39.96624261 H 36.95171437 32.07910948 40.91509122 C 36.76157104 33.47364816 39.27692471 H 37.47931494 34.18279763 39.68882586 C 36.13526147 33.73546749 38.05730037 H 36.35689893 34.65506217 37.51538349 C 35.21625089 32.82841622 37.53097099 H 34.71472763 33.04773891 36.58806208 NAME = C25H27ClN2O4:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-28-25(31)20-9-5-2-6-10-24(30)32-22(17-27-23(29)15-20)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1 # SMILES : O=C1NC[C@H](OC(=O)CC/C=C/C[C@@H](C1)C(=O)NCc1ccc(cc1)Cl)c1ccccc1 # Smarts: Unknown # Reference code: LULTAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 68.65924163 68.40300433 69.13478434 O 69.03398272 75.53664037 66.65291124 O 70.31871909 73.56190604 59.38018157 O 67.22642214 73.11992841 62.45548523 N 67.06989560 74.38002026 66.49290798 H 66.46117509 73.87884231 65.85351036 N 69.34819852 72.48294720 61.92227909 C 68.16753881 70.04036783 68.79628715 C 69.12247700 70.97492608 68.38982870 H 70.16549661 70.67856317 68.29347616 C 68.72479292 72.28186311 68.12074885 H 69.46865557 73.01679436 67.81048567 C 67.38232363 72.66922749 68.25060209 C 66.44781824 71.71394402 68.66118411 H 65.39918391 71.99615342 68.77061290 C 66.82887303 70.39975852 68.93736905 C 66.95947552 74.08322799 67.91654832 H 65.92443051 74.25694134 68.24196259 H 67.60337996 74.81230182 68.42620026 C 68.16326062 75.01253048 65.96012448 C 68.22148494 74.95808164 64.43406522 H 67.19817467 74.83754709 64.04363244 H 68.07943710 76.02416946 61.78975495 C 70.09391544 72.13510946 59.59085919 C 68.99171462 71.92372742 60.63195748 H 68.05225934 72.39265542 60.30783064 H 68.80247492 70.83937288 60.70083019 C 68.42939876 73.09219918 62.72054702 C 68.99249824 73.68955057 64.00992435 H 70.06829881 73.89733387 63.92012326 H 68.88512549 72.90783954 64.78018607 C 69.72835350 71.51448581 58.26539819 C 69.00482645 70.28370020 55.85192402 H 68.72428533 69.80725827 54.91277148 C 68.43545792 71.50635984 56.21500244 H 67.70910185 71.98613274 55.55910224 C 68.79079075 72.11694517 57.41675836 H 68.34709297 73.07299139 57.69408247 C 68.83499818 76.24956014 63.86342519 H 68.18415355 77.08998154 64.15854774 H 69.80630367 76.42759117 64.34649895 C 68.98438086 76.23211072 62.37244708 C 70.13229864 76.45346560 61.72238777 H 71.03868429 76.65126395 62.30652117 C 70.28604178 76.47222343 60.23076733 H 70.48378326 77.50258298 59.89053823 H 69.34948791 76.15546272 59.75047283 C 71.45877391 75.60169259 59.72189604 H 71.52081027 75.67980021 58.62768943 O 71.97315857 73.57213519 60.94570967 H 70.33597645 72.61428851 62.12333369 C 71.31037611 74.14801092 60.10082916 H 71.03672909 71.70483777 59.95798306 C 70.29962090 70.29355536 57.89228110 H 71.03724073 69.82295149 58.54454215 C 69.93741639 69.67716011 56.69369886 H 70.39071509 68.72617253 56.41456797 H 72.40604561 75.95005644 60.15122144 NAME = C14H16O3(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H16O3/c1-9-8-11(15)14(2,17)12(9)13(16)10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3/t9-,12-,14+/m1/s1 # SMILES : C[C@@H]1CC(=O)[C@]([C@H]1C(=O)c1ccccc1)(C)O # Smarts: Unknown # Reference code: LURGUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.02599008 23.39813153 25.41868687 C 30.86354309 24.61109693 26.77361560 H 29.93739997 24.49119597 26.21180911 C 29.91091051 27.88889987 32.60144170 H 29.06961754 27.34482788 33.05908242 H 30.22579112 28.64255358 33.33716370 C 29.39938842 28.55112624 31.34174344 C 30.31417626 28.19737038 30.15384411 C 30.85958146 26.81020907 30.60919629 H 30.05719469 26.08427262 30.40558701 C 31.04583848 26.94949784 32.14481167 H 32.01770774 27.43813291 32.30359953 C 32.14541060 26.36941189 29.90735556 C 32.06261579 25.55268790 28.65993884 C 30.87045025 25.37633070 27.93930881 H 29.95594463 25.87029065 28.26259859 C 31.39873298 29.27818364 30.00697562 H 32.01427097 29.05600722 29.12676770 H 32.06209692 29.33575744 30.87942869 H 30.91752454 30.25332072 29.85962208 C 31.06208614 25.60483489 32.86662468 H 31.19948793 25.73865381 33.94830336 H 31.88286393 24.97112787 32.50516729 H 30.11846173 25.05981243 32.71312717 O 29.53602429 28.12167472 28.96832222 H 28.73730471 28.65665941 29.15397009 O 28.37448908 29.18923447 31.19646435 C 33.22876776 24.17371971 27.03819798 H 34.14633346 23.70051125 26.68856527 C 33.24260121 24.94866400 28.19191649 H 34.16043892 25.10325618 28.75795054 O 33.23475795 26.68362816 30.37748339 NAME = C22H33NO2:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C22H33NO2/c1-12(24)16-7-8-17-15-6-5-13-11-14(25)9-10-21(13,2)18(15)19-20(23(19)4)22(16,17)3/h13,15-20H,5-11H2,1-4H3/t13-,15+,16-,17+,18-,19+,20+,21+,22-,23-/m1/s1 # SMILES : O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@@H]2N([C@@H]2[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)C # Smarts: Unknown # Reference code: LUVPEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.78378556 23.85175235 11.84968001 H 14.08914772 22.86270507 12.23218615 H 13.80841095 23.80576435 10.75409530 C 12.36094602 24.11765523 12.29619349 C 12.20643590 24.37856914 13.77983474 H 12.31872635 23.40158940 14.28126090 H 11.17890824 24.71557493 13.96799169 C 13.22131750 25.39044070 14.36916660 H 13.03190248 23.32831643 16.38086937 H 12.95172818 26.37938411 13.95977511 C 13.06572039 25.45639326 15.89954853 H 12.00134973 25.58485121 16.14918335 H 13.57330473 26.35615126 16.28031301 N 16.81363603 21.91614215 14.20982975 C 14.71911207 24.94145524 12.39316723 H 15.74431488 24.75329144 12.04310167 C 13.63305054 24.22415556 16.61323650 H 13.55472653 24.36370096 17.70116003 C 15.09064356 23.97533658 16.21602782 H 15.67221110 24.85061759 16.55002686 C 15.20496347 23.84512958 14.67349777 H 14.52468114 23.01780210 14.40786981 C 14.69540014 25.11649702 13.93070547 C 16.58538125 23.36923299 14.22154781 H 17.03952502 23.91447557 13.38854875 C 17.57094643 22.72775025 15.15467014 H 18.62688100 22.89707167 14.90730362 C 17.24848722 22.65523294 16.63191835 C 15.70956425 22.72447920 16.83653307 H 15.30568139 21.86047469 16.27770281 C 17.52793992 21.28412055 17.34721905 H 17.18573338 20.51118631 16.64045023 C 18.00747093 23.80855376 17.31372337 H 17.72647955 24.77630866 16.87857061 H 19.09074325 23.69271877 17.17492027 C 18.99487241 21.02346249 17.65408496 C 19.81792063 20.40231827 16.54250600 H 20.88247892 20.43409910 16.79437144 H 19.63772178 20.89938568 15.57955787 H 19.50957985 19.35320966 16.41255684 C 17.55842923 21.38346530 13.07790292 H 16.86898312 21.19611522 12.24328651 H 18.01907482 20.42701220 13.36131160 H 18.35888406 22.06281445 12.72198084 O 19.49755984 21.29486664 18.73358221 C 15.52914145 22.40358915 18.32308250 H 14.51779760 22.04173256 18.54691160 H 15.69245193 23.29326138 18.94921478 C 16.61059691 21.32301945 18.59580528 H 17.21036911 21.55764905 19.48352076 H 16.16137499 20.33614753 18.76452493 H 17.82854507 23.85256862 18.39406014 H 14.42839983 25.90497299 11.94306124 C 15.57530642 26.34044133 14.25039045 H 15.20149822 27.22754937 13.71982631 H 16.61291855 26.17696925 13.92710293 H 15.60221581 26.58228593 15.31895894 NAME = C9H10O4(2):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H10O4/c1-5-2-3-6-4-12-8(10)7(6)9(11)13-5/h2-3,5-7H,4H2,1H3/t5-,6-,7-/m1/s1 # SMILES : C[C@@H]1C=C[C@H]2[C@@H](C(=O)O1)C(=O)OC2 # Smarts: Unknown # Reference code: WAFYOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.56064054 30.70189323 32.07994483 O 21.47734369 32.02041244 33.49817542 O 25.71998024 30.61467680 33.16061121 O 24.54810992 28.81216254 33.85690519 C 23.64898006 31.08015470 34.20914984 C 22.53711816 31.23969395 33.16109901 C 25.56450266 32.04814529 33.19168350 C 24.63533782 30.00290696 33.73587434 H 23.21522570 30.76673285 35.16624389 C 21.56228459 32.90952671 34.66011977 C 22.63525699 33.95194347 34.44480642 C 23.93548816 33.68147280 34.28617806 C 24.56090524 32.32149469 34.33008459 C 20.17706810 33.50734287 34.82310902 H 21.79531089 32.29509658 35.54540348 H 22.30039149 34.98967710 34.39092510 H 24.62645736 34.51200365 34.11565989 H 25.11600209 32.22860334 35.28099570 H 26.55237669 32.48865881 33.36886820 H 25.17965303 32.38814614 32.21788708 H 20.15258190 34.16069545 35.70508239 H 19.90765266 34.10133121 33.94016003 NAME = C32H29ClN2O2:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C32H29ClN2O2/c33-26-15-7-14-25(19-26)30-20-28(34-32(36)37-21-22-9-3-1-4-10-22)27-16-8-13-24-17-18-29(35(30)31(24)27)23-11-5-2-6-12-23/h1-16,19,28-30H,17-18,20-21H2,(H,34,36)/t28-,29+,30-/m0/s1 # SMILES : O=C(N[C@H]1C[C@@H](c2cccc(c2)Cl)N2c3c1cccc3CC[C@@H]2c1ccccc1)OCc1ccccc1 # Smarts: Unknown # Reference code: MABWET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.47759825 30.71906087 28.41166073 C 23.69053359 33.18686362 27.99276382 H 24.15411439 34.15979921 27.82921831 C 23.15921045 30.96491795 27.22017105 H 23.20018808 30.19487763 26.44961588 C 23.76930653 32.20169268 27.00726619 H 24.29001279 32.40268448 26.07143868 C 19.84330509 32.92548606 26.87610234 C 19.24867595 31.74844532 26.41813663 H 19.21483508 31.53296900 25.35207040 C 18.70377768 30.86993828 27.35139024 H 18.22865342 29.95068674 27.00948866 H 21.97826234 29.76004873 28.56325208 N 20.84558599 32.55000354 31.17142101 C 19.38087799 32.32856870 29.17020726 C 21.18556587 33.20466161 32.36078200 C 20.28323496 34.09312858 33.00630580 C 18.83823252 33.97439963 30.97469449 H 17.80233564 33.98303153 30.61214187 H 19.38366932 34.76642207 30.43957254 C 19.46440988 32.61755961 30.66270179 H 18.85889028 31.83527160 31.16689957 C 21.62442856 31.39785161 30.68599440 H 20.90216254 30.60132552 30.44400292 C 22.38650218 31.70210285 29.40206543 C 19.90832725 33.22428402 28.23233752 H 20.40225354 34.13866382 28.55275268 C 18.87270225 34.26191284 32.47331164 H 18.19900179 33.55308108 32.98164431 C 22.46076555 32.99820940 32.95236135 C 22.81473496 33.69799937 34.10535201 H 23.79804966 33.50920726 34.54055996 C 18.76830325 31.15774845 28.71590201 H 18.34615209 30.45919828 29.43963128 C 23.00148431 32.93987540 29.17997532 H 22.90400829 33.72986294 29.92470740 C 21.94747520 34.60356131 34.70870910 H 22.23969372 35.14468174 35.60729579 H 15.49867288 35.51789053 36.07180087 C 20.68203822 34.77785923 34.15479073 H 19.96829109 35.44964963 34.63182646 C 23.38812757 31.96104119 32.38021764 H 24.04468396 31.57687306 33.17285654 H 24.05055415 32.39056161 31.61050376 C 22.55795751 30.83872090 31.77023629 H 21.95208261 30.35994287 32.55477009 H 23.19059671 30.06374203 31.31806011 H 15.87130939 35.83251165 38.51203635 N 18.31995429 35.57044543 32.77374948 O 16.30261452 34.83831608 33.59788340 C 17.07672569 35.73664377 33.30164629 C 15.77683511 37.60125863 35.59536191 C 15.57433543 37.40926159 34.11590242 H 14.84748891 36.61415712 33.90982102 H 15.24851298 38.34149657 33.63940686 C 16.05726106 38.87182461 36.11309172 H 16.10751346 39.72712350 35.43687711 C 15.71098482 36.50927169 36.47245402 C 15.92594196 36.68816563 37.83877732 C 16.27036434 39.05263605 37.47993576 H 16.48463923 40.04762883 37.87036676 C 16.20606484 37.95924257 38.34544807 H 16.37068875 38.09788264 39.41408931 O 16.82295349 37.07720514 33.44710171 H 18.86460506 36.40268665 32.57676496 NAME = C22H25N3O2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C22H25N3O2/c1-22(2)21(24(3)4)23-19(27-22)18(16-12-8-6-9-13-16)25(5)20(26)17-14-10-7-11-15-17/h6-15H,1-5H3/b19-18- # SMILES : CN([C]1N=C(OC1(C)C)[C](N(C(=O)c1ccccc1)C)c1ccccc1)C # Smarts: Unknown # Reference code: MABYOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.73246753 35.31313934 36.00498686 H 41.69134245 40.00246601 34.90072923 O 44.66435930 37.51139795 36.99164068 C 45.39723712 38.01671673 35.93691558 N 46.73689737 37.74973240 36.05818140 C 44.75677451 38.64689457 34.90219175 N 43.32803451 38.68758325 34.94418627 C 42.50658194 37.57878116 34.97024112 C 45.41132777 39.28011561 33.75271255 C 46.76922752 39.66742442 33.74328707 C 43.07809105 36.23254062 34.61350457 C 44.05911455 36.01217773 33.63669480 C 44.48759708 34.71530260 33.35082002 C 43.94788825 33.62520297 34.03666635 C 42.95574187 33.83647219 34.99707136 C 42.51919067 35.12980511 35.27437498 C 49.26390112 36.89193318 36.69086809 H 47.37661843 39.49046012 34.62704503 H 44.48647014 36.84602415 33.08360149 H 45.24495184 34.55778803 32.58269281 H 44.28918688 32.61412634 33.81293374 H 42.51771345 32.99023777 35.52708193 H 49.98937763 36.06903608 36.71730019 H 48.94425014 37.07769805 35.66194088 H 45.22182553 34.90875516 36.75975161 C 46.89414345 37.02297150 37.13673582 C 45.56177662 36.75920000 37.84885301 N 48.10268445 36.52671480 37.49366555 C 48.38948200 35.92805871 38.78444435 C 45.13240837 35.28816969 37.78428709 C 45.43793587 37.36897641 39.24931717 H 47.49991242 35.46081896 39.21148393 H 49.15024955 35.14717571 38.65507809 H 48.77732242 36.66943080 39.50414099 H 49.74918957 37.80426152 37.07557167 H 44.08108371 35.20740463 38.08617533 H 45.73191756 34.65355877 38.44924169 H 44.38009960 37.36816388 39.54019643 H 45.99812167 36.80261230 40.00216599 H 45.79462291 38.40624555 39.25059851 C 42.71504996 39.97203421 35.28634059 C 44.65540995 39.53732688 32.58794799 C 45.22878593 40.13489271 31.46768526 C 46.57516157 40.50025348 31.47190839 C 47.33602040 40.26193669 32.62022585 H 42.67878559 40.11135982 36.37821289 H 43.31209310 40.77603528 34.84193751 H 43.60261248 39.25698340 32.56630114 H 44.61516147 40.31416365 30.58423403 H 47.02466655 40.96960271 30.59709175 H 48.38742462 40.55151828 32.64471955 NAME = C12H14I2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H14I2/c1-12-8-4-2-3-5(6(4)11(12)14)9(12)10(13)7(3)8/h3-11H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1 # SMILES : I[C@@H]1[C@@H]2[C@@H]3[C@@H]4[C@H]1[C@@]1([C@H]2[C@H](C3)[C@H]4[C@H]1I)C # Smarts: Unknown # Reference code: WAHLUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.76829788 12.97668258 19.45873680 C 18.87432686 11.85728322 19.60277070 C 18.06042030 10.52659142 19.83809052 C 18.52359408 9.56552260 18.74619946 C 18.47103010 10.60497231 17.62967595 C 19.43902703 11.69282007 18.13632251 C 18.98453223 12.96376870 17.44750514 C 17.52634139 12.91056732 17.91770959 C 17.11417062 11.37750652 17.83434699 C 16.69015063 11.00168984 19.31777203 C 16.48220767 12.35388597 19.97900056 C 16.55926044 13.92021975 17.33171760 H 18.03208217 13.96898451 19.84075239 H 18.06169777 10.15794374 20.86874747 H 17.83314155 8.72181929 18.60829335 H 19.53513441 9.16464779 18.90018926 H 18.65662213 10.25918197 16.60766099 H 16.34849494 11.17043357 17.08018603 H 15.87359649 10.27640082 19.40308177 H 15.57768051 12.88773120 19.67760922 H 15.55153970 13.82253968 17.75589237 H 16.47361769 13.78408522 16.24504220 I 16.28500478 12.31843520 22.15677148 H 16.90267433 14.94864171 17.51381394 H 19.63268837 12.07191212 20.36068954 H 20.50409006 11.44607062 18.06923770 H 19.49997683 13.87563869 17.76704117 NAME = C26H29N3O2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C26H29N3O2/c1-16(27-15-14-17-8-11-19(31-4)12-9-17)22-21-13-10-18-6-5-7-20-23(18)29(21)24(25(30)28-20)26(22,2)3/h5-13,21-22,24H,14-15H2,1-4H3,(H,28,30)/b27-16+/t21-,22-,24+/m1/s1 # SMILES : COc1ccc(cc1)CC/N=C(/[C@@H]1[C@H]2C=Cc3c4N2[C@H](C1(C)C)C(=O)Nc4ccc3)\C # Smarts: Unknown # Reference code: MAJRUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 65.50521249 67.91512916 79.43671467 C 65.96529756 67.89225493 81.93872810 H 66.02744958 67.79712393 83.02736618 H 65.96823589 66.88748592 81.48598527 O 67.55665903 68.06677838 68.16827833 H 67.56080188 66.77815244 70.62857313 H 67.59798629 67.77844636 72.09708206 H 67.79826464 69.40667537 70.37844067 C 67.27096535 68.91118779 80.21671520 C 66.67071889 68.83037844 77.87701642 C 66.39740655 68.49337806 79.20593370 H 65.02844448 68.40777798 81.67236430 H 67.17356063 69.96137499 75.49354990 O 67.10746292 68.64622141 81.54964935 C 69.36614471 67.95699873 70.82102621 C 69.99915535 68.39306762 73.32448575 H 68.51535761 67.84057474 75.51577503 C 70.27011941 67.03514551 69.99022056 H 70.73074986 66.27132595 70.63264888 H 71.08378780 67.59182712 69.50458559 H 69.69799109 66.50958544 69.21367668 C 68.20948592 67.15712998 71.42959277 H 68.57158005 66.29334439 72.00397215 C 70.67168124 67.13842045 73.83424430 H 71.44649361 67.39621438 74.57333537 H 71.15124349 66.57301778 73.02822492 H 69.95421771 66.48190209 74.34662636 H 71.31001004 70.05220601 65.87538183 C 70.67105413 70.51063741 69.19792779 C 71.82280679 71.24859211 69.55066779 C 70.50644241 70.07473442 67.87185776 C 69.99114428 70.26325255 71.55526386 H 69.08872577 70.55991465 72.11313039 C 68.77412267 69.14093359 69.94145856 C 71.45418151 70.39832358 66.89998852 C 68.49607569 68.78850220 68.49176524 C 71.97066611 71.62847835 70.94611285 H 72.80321982 72.28050169 71.21534257 C 71.12136713 71.18229766 71.88904886 H 71.24450403 71.44804801 72.93848363 C 72.75998908 71.56962628 68.55875959 H 73.64381946 72.14488000 68.83650943 C 72.57806664 71.15436104 67.24086755 H 73.31129544 71.40753533 66.47705805 C 70.24139894 68.75721787 71.87799943 H 71.29827319 68.54099833 71.65421868 C 68.40498563 69.66376816 79.87934027 H 69.07220414 69.98960633 80.67662994 C 67.79545306 69.57873009 77.51984836 C 69.00208241 68.83008277 75.42700257 H 69.94649017 68.75258549 75.99780531 C 68.65610440 69.98699138 78.55201235 H 69.54062177 70.57903761 78.30891199 C 68.10255421 69.89086102 76.07779348 H 68.60010647 70.86820441 75.99209673 N 69.66846873 70.27440546 70.12376096 N 69.36892418 69.30973379 67.57302561 H 69.19191354 69.04165028 66.60833744 N 69.25813568 69.15824565 74.03460756 NAME = C26H28F4S2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C26H28F4S2/c1-3-5-7-9-11-15-13-17-18-14-16(12-10-8-6-4-2)32-26(18)20-19(25(17)31-15)21(27)23(29)24(30)22(20)28/h13-14H,3-12H2,1-2H3 # SMILES : CCCCCCc1cc2c(s1)c1c(F)c(F)c(c(c1c1c2cc(s1)CCCCCC)F)F # Smarts: Unknown # Reference code: MAKQOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 24.50113799 16.60848948 36.66327563 F 26.93282628 17.47029417 37.55306437 C 25.24503335 17.40951603 35.88589752 C 22.99735330 21.11785997 25.51411488 H 23.89979173 20.59647410 25.15036539 H 22.23265839 20.96998296 24.73401321 C 23.29358911 22.61713489 25.63178589 H 22.40586752 23.12819676 26.04066490 C 23.68370003 23.25529303 24.29780883 H 24.58501385 22.78440641 23.87906722 H 23.89136695 24.32814423 24.40796268 H 22.88122762 23.14684027 23.55376964 S 29.17327641 20.62885561 33.75133239 S 23.61561523 18.65789686 31.71725365 F 28.45954984 19.08509148 36.01436497 C 27.60674510 19.95030370 33.41585633 C 29.22979245 21.44220972 32.21425062 C 28.09600188 21.20085329 31.48320499 H 27.92959310 21.61647729 30.49236554 C 27.15896758 20.35418290 32.14802372 C 25.88528332 19.90320036 31.68225433 C 25.24472459 20.18925892 30.43940914 H 25.68538270 20.81756095 29.66917710 C 24.01720082 19.59433643 30.30703533 C 25.11245866 19.06728564 32.50388729 C 25.55149869 18.64472553 33.79582976 C 24.79721396 17.80482909 34.63925763 C 26.49638104 17.85302529 36.34375227 C 27.26149755 18.67832960 35.54099739 C 26.83549465 19.09959396 34.26550426 C 30.43367737 22.26864865 31.86389911 H 31.32933694 21.62428820 31.87609246 H 30.60230683 23.01519978 32.65836002 C 30.34846514 22.98386595 30.51275834 H 29.46026293 23.63623985 30.49740519 H 30.20214428 22.24169832 29.71116808 C 31.59526399 23.81768783 30.20763371 H 31.74617332 24.55712291 31.01259120 H 30.63812974 25.19434316 28.84162078 C 23.04335980 19.65840764 29.16579999 H 22.10584273 20.12217047 29.51790406 H 22.76617979 18.63276927 28.86921682 C 23.54728927 20.41889365 27.93619030 H 24.47464075 19.95009540 27.56770281 H 23.81252389 21.44625469 28.22891785 C 22.51239655 20.44878622 26.80667934 H 22.20729018 19.41467207 26.57723206 H 21.60086242 20.96003497 27.16129669 H 24.10079046 22.78483565 26.36203074 H 32.48506191 23.16547267 30.22710385 C 31.52845943 24.54236414 28.86134095 H 31.37701742 23.80316062 28.05584536 C 32.77254869 25.37898074 28.55010564 H 33.66131982 24.72688895 28.56929116 H 32.92367883 26.11625656 29.35575942 C 32.69654143 26.10064843 27.20406485 H 32.58201467 25.38767025 26.37465354 H 33.60221077 26.69099215 27.01046188 H 31.83876610 26.78784821 27.16737462 NAME = C23H20NO6P:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H20NO6P/c1-2-28-23(26)22(18-13-20-21(14-19(18)25)30-15-29-20)24-31(27,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,25H,2,15H2,1H3/b24-22- # SMILES : CCOC(=O)/C(=N\P(=O)(c1ccccc1)c1ccccc1)/c1cc2OCOc2cc1O # Smarts: Unknown # Reference code: MAKYII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.80587669 19.39457133 21.14649173 H 8.52247809 18.93732329 20.19846242 H 10.60089420 18.19598939 21.37887950 O 9.76929705 16.45414273 31.15638771 C 10.65958666 15.36591334 31.49572115 H 10.09254105 14.41979267 31.44745174 H 11.06956339 15.53995515 32.49901353 O 11.72044334 15.35161603 30.53893676 C 11.30100414 16.17369668 29.51135640 C 11.88712848 16.39649478 28.29953369 H 12.78490674 15.86330949 27.99641535 C 11.27124580 17.34337901 27.42533493 C 10.07305935 18.02122158 27.84005259 O 9.46806065 18.90704777 27.04836465 H 10.03877993 18.93510741 26.18609296 C 9.49656281 17.76819254 29.10294025 H 8.58931914 18.28674406 29.40245883 C 10.12931031 16.84493630 29.90248351 C 11.84988344 17.65211918 26.14753798 N 11.28787748 18.52880530 25.34748678 P 11.85793543 18.97421200 23.81014849 O 12.56818983 17.94643655 22.99225293 C 12.86810262 20.45619400 24.12687473 C 13.69560338 20.89467064 23.08302852 H 13.70530645 20.34655229 22.14060180 C 14.51827759 22.00593211 23.26134288 H 15.16342921 22.33902545 22.44824921 C 14.52091036 22.68584571 24.48177048 H 15.16760062 23.55204450 24.62209031 C 13.69803277 22.25281988 25.52287532 H 13.70291621 22.77795448 26.47808060 C 12.87184255 21.14210581 25.34741847 H 12.24214379 20.79845310 26.16744420 C 10.33077311 19.55836151 23.01893484 C 9.53297882 20.56716406 23.57685650 H 9.81506161 21.03520190 24.52083018 C 8.37422166 20.98053352 22.92273760 H 7.75378283 21.76239965 23.36056309 C 8.00984350 20.39410531 21.70745027 C 9.96670647 18.97655731 21.79911223 C 13.12395185 16.92908042 25.72224992 O 13.19119109 15.73837036 25.50944470 O 14.12479007 17.81833833 25.61745003 H 15.04960220 17.05027397 23.93929048 C 15.33779033 17.35117820 24.95567556 H 15.71356460 16.46886588 25.49139743 C 16.32010627 18.50069495 24.96200074 H 17.24266606 18.19789768 24.44902378 H 15.90598213 19.37282881 24.44121337 H 16.58022169 18.79771387 25.98619293 NAME = C28H24N2O2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C28H24N2O2/c31-27-23(13-7-15-25(27)21-9-3-1-4-10-21)19-29-17-18-30-20-24-14-8-16-26(28(24)32)22-11-5-2-6-12-22/h1-16,19-20,31-32H,17-18H2/b29-19+,30-20+ # SMILES : Oc1c(cccc1c1ccccc1)/C=N/CC/N=C/c1cccc(c1O)c1ccccc1 # Smarts: Unknown # Reference code: MAMMAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.23252097 46.68782938 35.63928662 N 38.80281743 45.62986675 37.37818962 C 37.67965779 45.31922670 37.93422777 C 37.49302625 44.08592341 38.66482122 C 38.56834204 43.15860316 38.80096662 C 38.37724116 41.96094681 39.53619082 C 37.11823350 41.73427567 40.10377322 C 36.05603516 42.63622667 39.97239930 C 36.24738319 43.80548122 39.25470527 H 36.81029826 45.99832176 37.86652123 H 36.96335532 40.80430715 40.65186058 H 35.09043997 42.41254312 40.42291273 H 35.43538974 44.52486945 39.13437100 H 39.10392799 40.76996652 41.84585724 O 39.18704475 51.22252074 35.76118719 C 39.48256649 53.67235385 34.29185976 C 38.68165363 54.10876467 35.36063054 C 37.69555461 55.07318983 35.16293336 C 37.48008125 55.61564545 33.89434844 C 38.26218869 55.18473878 32.82205433 C 39.25246096 54.22357375 33.01994435 H 39.28106601 50.31276861 36.22373368 H 37.97837509 47.44843540 36.65153374 H 38.83982633 53.69311426 36.35377412 H 37.09098639 55.40442566 36.00755537 H 36.70476227 56.36646817 33.74219815 H 38.09667463 55.59228080 31.82452353 O 39.76255526 43.42467926 38.25761281 C 39.46703352 40.97484616 39.72694025 C 40.26794638 40.53843534 38.65816948 C 41.25404540 39.57401018 38.85586666 C 41.46951876 39.03155455 40.12445158 C 40.68741131 39.46246122 41.19674569 C 39.69713904 40.42362626 40.99885566 H 39.66853400 44.33443139 37.79506632 H 40.97122489 47.19876460 37.36726624 H 40.10977369 40.95408574 37.66502590 H 41.85861363 39.24277434 38.01124465 H 42.24483773 38.28073183 40.27660187 H 40.85292536 39.05491921 42.19427648 N 40.14678256 49.01733325 36.64061038 C 41.26994221 49.32797330 36.08457222 C 41.45657375 50.56127659 35.35397877 C 40.38125796 51.48859684 35.21783337 C 40.57235884 52.68625319 34.48260918 C 41.83136650 52.91292432 33.91502677 C 42.89356484 52.01097332 34.04640069 C 42.70221681 50.84171877 34.76409471 H 42.13930174 48.64887823 36.15227875 H 41.98624468 53.84289285 33.36693941 H 43.85916003 52.23465687 33.59588724 H 43.51421025 50.12233053 34.88442898 H 39.84567200 53.87723348 32.17294277 C 40.01796416 47.75785241 37.33917690 H 39.71707902 47.95937062 38.37951336 NAME = C23H24N2O4S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C23H24N2O4S/c1-2-28-23(27)24-12-16-14-29-25(18(13-26)15-8-4-3-5-9-15)21(16)20-17-10-6-7-11-19(17)30-22(20)24/h3-11,16,18,21,26H,2,12-14H2,1H3/t16-,18+,21+/m1/s1 # SMILES : CCOC(=O)N1C[C@@H]2CON([C@@H]2c2c1sc1c2cccc1)[C@H](c1ccccc1)CO # Smarts: Unknown # Reference code: MANHIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.23419710 19.69470355 21.85622536 S 8.31365488 18.46226381 21.02545198 C 7.25128280 18.32258583 22.40253777 C 6.15956844 17.45732014 22.51073210 H 5.89462919 16.78907585 21.69140860 C 8.78520761 19.97134863 23.12655564 C 10.85044726 19.96422867 20.07320489 O 10.50507743 18.95847298 19.47390709 C 5.41349907 17.47231937 23.68554879 H 4.55485039 16.80912691 23.78694676 C 5.75848363 18.33725692 24.73816038 H 5.16048464 18.33871414 25.64945701 C 6.85189721 19.18785459 24.63482140 H 7.10939075 19.84876914 25.46028053 C 7.62423442 19.19409712 23.45828027 C 9.49084642 20.91522017 24.06185459 H 8.32544230 20.75115707 27.09562122 C 10.60161252 21.68551424 21.87880554 H 9.79332159 22.39687279 21.63919089 H 8.80362393 21.68030430 24.44641313 O 8.48929958 22.65638560 26.39868122 H 9.01602570 23.44473137 26.59937927 H 12.35505957 20.08515413 23.02701656 O 11.83791106 20.80506206 19.65976474 C 12.47985463 20.41525303 18.41787931 H 11.71678044 20.36013237 17.62922034 H 12.90468102 19.40947096 18.54121941 C 13.54124926 21.44988779 18.11454670 H 14.05155205 21.18873866 17.17814758 H 14.29423723 21.49327251 18.91201872 N 10.03558498 20.16734670 25.21754368 O 11.25562069 19.60857769 24.68148225 C 11.87438912 20.62165234 23.85635774 H 12.64861310 21.16722094 24.42177086 C 10.36683494 20.98041080 26.40648394 C 9.08787653 21.54159998 27.06915346 H 9.33247455 21.80099957 28.11049350 C 11.09249618 20.11503573 27.41765606 C 10.63803067 18.82399674 27.71544450 H 9.80305476 18.41187687 27.14948888 C 11.27152969 18.06470930 28.69783293 H 10.91287317 17.05871050 28.91644252 C 12.36584891 18.58270855 29.39463104 H 12.86209007 17.98465713 30.15890385 C 12.82658065 19.86612790 29.09966501 H 13.68663579 20.27509841 29.63025340 C 12.19119099 20.62541093 28.11570767 H 11.52502869 22.06152986 21.43232124 H 13.10149660 22.44856939 17.99599043 C 10.73944725 21.55420855 23.39168023 H 10.89007446 22.56623687 23.79164129 H 11.02032387 21.84644066 26.16531193 H 12.55907954 21.62649873 27.88083069 NAME = C27H30O7S:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C27H30O7S/c1-25(2)26(3)14-15-27(25,34-23(26)28)24(29)32-17-19-16-21(22(33-19)18-10-6-4-7-11-18)35(30,31)20-12-8-5-9-13-20/h4-13,19,21-22H,14-17H2,1-3H3/t19-,21-,22+,26-,27+/m0/s1 # SMILES : O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)OC[C@H]1O[C@@H]([C@H](C1)S(=O)(=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MAQJEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 63.43397509 71.32926169 67.60643907 H 62.73672640 70.75051386 66.99889108 C 63.83215053 73.02887819 69.28013737 H 63.45087021 73.78728416 69.96393960 C 62.94718941 72.29302377 68.48709302 H 61.87417462 72.47175620 68.55712643 O 65.44114061 71.46722708 62.79001758 S 66.13643849 71.07221679 64.00624524 C 65.36249615 70.07174863 66.54478701 H 66.46367449 70.09078098 66.60577380 C 64.91701717 70.22483170 65.06326934 H 64.01187849 70.83689166 64.97814401 C 64.68169489 68.78141513 64.56264811 H 65.26422484 68.54654654 63.66209310 C 65.08134301 67.91350131 65.77211545 H 64.40741500 67.05947736 65.92235667 C 66.52236552 67.39774479 65.65858800 H 66.58326411 66.63578955 64.87170165 H 67.23825200 68.20013615 65.44293374 C 67.56165448 67.45659220 67.79011536 C 67.74512259 66.73679570 69.10587152 C 67.53439899 64.73781286 70.16461559 C 68.69764011 65.54400624 70.74019735 C 67.97476870 66.71074647 71.49012184 H 67.23508920 66.32019670 72.19981809 H 68.70658288 67.28914831 72.06890946 C 67.33614632 67.54679536 70.35210297 H 66.24321772 67.60062571 70.41114745 H 67.72302978 68.57004182 70.29654992 C 69.19890936 66.24479197 69.42922633 C 69.73836815 65.27029751 68.37464532 H 69.95792253 65.80274260 67.43905534 H 69.03821677 64.45897090 68.14318476 H 70.67811454 64.81936407 68.71989106 C 70.22478067 67.35760259 69.65041402 H 69.92926961 68.08372490 70.41517239 H 70.39477497 67.91245662 68.71938857 C 69.67097918 64.73571410 71.57012171 H 69.15373994 64.27170172 72.41990284 H 70.47408100 65.37256146 71.96478737 H 70.12439691 63.92500471 70.98580560 C 64.81020295 71.08842058 67.50813733 O 64.89919236 68.75773881 66.91149637 O 66.88182629 66.72567451 66.88656782 O 68.02869554 68.56531681 67.60048815 O 66.96906546 65.50171038 69.16678643 O 67.09944694 63.65875772 70.47937631 O 67.33271528 70.24120444 63.92827291 H 71.18301549 66.91723731 69.95836510 C 65.68606528 71.81247455 68.32093552 H 66.75604917 71.61524819 68.25474142 C 65.20268794 72.78360112 69.19832653 H 65.89859630 73.34885279 69.81825214 C 66.54683163 72.53836265 64.94587950 C 67.79698196 72.62082441 65.55937599 H 68.51058658 71.80857606 65.43105428 C 68.09951975 73.74633534 66.32629020 H 69.07483382 73.82671234 66.80552055 C 67.15239029 74.75869687 66.48742171 H 67.38785578 75.62995646 67.09831444 C 65.90347392 74.66286990 65.86850397 H 65.16701216 75.45538894 65.99547834 C 65.59620738 73.55305290 65.08515523 H 64.63263017 73.47523890 64.58355729 NAME = C31H22O:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C31H22O/c1-3-11-22(12-4-1)30-26-16-7-8-17-27(26)31(32-30,23-13-5-2-6-14-23)29-24-15-9-10-19-28(29,30)20-18-25(29)21-24/h1-21,25H/t25-,28+,29-,30-,31+/m1/s1 # SMILES : c1ccc(cc1)[C@]12O[C@](c3c1cccc3)([C@@]13[C@]42[C@H](C=C3)C=C4C=CC=C1)c1ccccc1 # Smarts: Unknown # Reference code: MAYPIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.76821259 32.08658328 27.98615858 H 28.87404825 29.83221533 28.53585125 C 35.21816576 33.42795238 29.15518106 C 33.96168155 33.06284224 29.65477635 C 32.85481598 33.77338412 29.21765043 C 31.36544612 33.66055075 29.50894073 C 30.82617022 32.30197877 29.84484678 C 29.50981718 30.35322268 29.25199391 C 29.82235646 29.75549795 30.47364624 C 30.63897303 30.43176740 31.38120154 C 31.13770593 31.69664680 31.07078077 H 33.86234664 32.22908535 30.34902743 H 29.43242641 28.76738925 30.71769250 H 30.88835789 29.97459131 32.33886238 H 31.76410716 32.21868762 31.79275175 C 31.56918638 35.37845562 28.15306450 C 32.98313898 34.84342618 28.32153018 C 34.22644547 35.20951914 27.82641548 O 30.80238962 34.16709038 28.26823124 C 31.18522944 36.15382703 26.93119103 C 31.88201037 37.31080370 26.55153262 C 31.48644407 38.04430383 25.43343970 C 30.38747539 37.63526298 24.67667788 C 29.68657909 36.48828682 25.05066338 C 30.07941534 35.75473862 26.16994568 H 34.33971236 36.02813126 27.11726901 H 32.73747625 37.65163397 27.13290439 H 32.04118094 38.93994650 25.15351299 H 30.07946910 38.20811086 23.80216249 H 28.82492262 36.16088848 24.46854809 H 29.53055062 34.86395111 26.46689443 C 31.25460866 34.90128023 31.92900871 C 32.53138141 35.10465146 32.56877556 C 33.43434657 35.98898502 32.07560917 C 33.25697438 36.92321613 30.97552910 C 32.32078774 37.02241857 30.00082781 C 31.21264355 36.10297046 29.58788884 C 29.87023057 36.80152065 29.56780852 C 28.92498855 36.14734280 30.25512086 C 29.42971645 34.86869928 30.86224999 C 29.94965558 34.89799733 32.29602651 C 30.94430619 34.83892585 30.44960647 H 32.75012628 34.58480957 33.50405032 H 34.36788583 36.11034048 32.62889135 H 34.00834066 37.71736953 30.96461019 H 32.41115861 37.90289465 29.35750839 H 29.73183257 37.75548670 29.05862350 H 27.89645962 36.48920503 30.37000305 H 28.82751536 33.98836943 30.59026484 H 29.44423384 34.99193771 33.25706077 H 36.10338792 32.87283813 29.46528635 C 35.34676831 34.48225971 28.24853722 H 36.33137607 34.73863661 27.85744126 NAME = C20H26N2O3S:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C20H26N2O3S/c1-15-11-17-9-5-6-10-20(17)26(24,25)22(13-15)14-19(23)18(21)12-16-7-3-2-4-8-16/h2-10,15,18-19,23H,11-14,21H2,1H3/t15-,18+,19-/m1/s1 # SMILES : C[C@@H]1Cc2ccccc2S(=O)(=O)N(C1)C[C@H]([C@H](Cc1ccccc1)N)O # Smarts: Unknown # Reference code: MAYYUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 52.11751419 36.01003362 43.52775654 O 52.22034713 34.72249510 44.18274677 O 51.08187068 36.25597203 42.54380442 H 50.78154778 36.05132658 46.44915059 C 52.10015973 37.28927159 47.17012786 H 51.58859294 38.26902018 47.15632556 O 51.13288219 36.24991384 47.33564339 H 52.28642484 37.41023635 49.26502120 C 51.46979291 38.49697758 44.30142262 H 51.15016230 39.01779081 45.21523225 H 50.57538763 38.36320634 43.68015486 C 52.49428830 39.37337089 43.55950214 H 52.05988354 38.43374973 41.65026491 C 51.88045660 40.76230140 43.35314757 H 51.00086314 40.71269866 42.69399234 H 52.60266870 41.45006740 42.89315417 H 51.56128062 41.19975006 44.30870264 C 52.49724009 40.37440719 49.01769314 H 52.17640495 39.84887728 49.91850957 C 51.94390881 41.61816536 48.71558079 H 51.19815047 42.05368897 49.38086257 C 52.34387294 42.30744145 47.56826172 H 51.91160790 43.27985340 47.33307547 C 53.96875487 37.66659310 42.27167455 C 55.25831254 37.89353503 41.77471530 C 56.24891058 36.91112591 41.81213366 H 57.23986900 37.12837093 41.41363528 C 55.97114932 35.65954391 42.35810378 H 56.73848365 34.88717655 42.39471328 C 54.69885059 35.40148198 42.86610622 H 54.45168702 34.43869589 43.30972052 C 53.71554316 36.39054155 42.81502193 C 52.86320012 37.10391506 45.85563508 H 53.64620073 37.86872552 45.74139464 H 53.35230582 36.12401682 45.86349426 C 52.99064365 37.26691661 48.42043360 H 54.19068908 35.89301715 49.37548341 H 53.00856141 35.23036780 48.44631758 N 53.69674259 35.98438084 48.48761150 H 53.38686751 39.48881860 44.19573842 C 52.94705225 38.77892841 42.20327489 H 53.39032125 39.59127181 41.61018636 H 55.48545977 38.86997105 41.34395799 H 53.64092842 42.27862679 45.84176881 H 54.61782806 40.06816469 46.38465510 C 54.02135836 38.41738382 48.46329305 H 54.48497939 38.40880270 49.46331661 H 54.82768202 38.18906997 47.75200291 C 53.45524620 39.78671369 48.17679484 C 53.30986190 41.74546859 46.73329093 C 53.85723155 40.49839544 47.03865073 NAME = C26H28O2(2):GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C26H28O2/c1-25(2)13-19(27)15-9-5-6-10-16(15)21-17-11-7-8-12-18(17)22-20(28)14-26(3,4)24(22)23(21)25/h5-12,21-24H,13-14H2,1-4H3/t21-,22+,23+,24-/m0/s1 # SMILES : O=C1CC(C)(C)[C@@H]2[C@@H](c3c1cccc3)c1ccccc1[C@H]1[C@@H]2C(C)(C)CC1=O # Smarts: Unknown # Reference code: MBZHOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.26515515 30.72399007 36.41890428 C 22.95319266 33.73544660 31.74191896 C 23.64745488 37.90914707 32.33110514 C 22.96802666 37.46621629 31.19709780 C 22.80578936 36.09784151 30.99103052 C 23.30723642 35.17931150 31.91963124 H 23.77538449 38.97645656 32.51165473 H 22.56519621 38.18004799 30.47900442 H 22.27286644 35.72323513 30.11688647 H 21.67085677 32.22934209 32.47135939 O 23.16527593 33.13398119 30.69910965 C 24.69567256 34.58073324 33.97075600 C 24.03759024 35.61234466 33.04072993 C 24.19362078 36.99001626 33.22904691 C 22.18229707 33.10561136 32.89192238 C 21.88096983 32.02954884 35.07395360 C 23.93671258 31.52852690 33.70782388 C 22.96511833 32.63172425 34.15886987 C 23.63582837 33.86276997 34.86972578 C 24.05955256 33.72839133 36.36432762 H 24.76999977 37.35561313 34.07788525 H 21.30592754 31.26900817 34.52829299 H 22.29868071 31.54719359 35.96187303 H 21.17292170 32.80224036 35.40784860 H 24.46861101 31.07055743 34.54580353 H 24.68597482 31.89086290 32.99214659 H 23.49790314 31.43984786 37.85246550 H 21.41696585 33.83169873 33.21097748 H 22.80261878 34.58294760 34.95724482 H 23.12051024 33.53091774 36.90770800 H 23.73456464 35.86837529 36.84592784 H 25.12594374 30.74640220 37.95666074 C 25.74077942 35.59652921 36.06107625 C 26.78470022 36.31341140 36.66302465 C 27.93415469 36.63697511 35.94575080 C 28.05761505 36.23231939 34.61499746 C 27.01198131 35.54372367 34.00723970 C 25.84183237 35.23446546 34.71188424 C 24.44992737 31.32830658 37.31372629 C 26.39482537 32.46074604 36.22791417 C 25.08581202 32.69523011 37.00751851 C 25.39712211 33.37748086 38.37306508 C 24.95465187 34.82806664 38.29437141 C 24.53823929 35.11586663 36.85880475 H 26.69856808 36.60852962 37.70858485 H 28.73823030 37.19058571 36.43009928 H 28.96225161 36.45929131 34.05127644 H 27.09076190 35.25103876 32.95868209 H 25.15454138 33.82618355 33.31344031 H 27.02418933 33.35475356 36.17791238 H 26.21220314 32.12656175 35.20009210 H 26.97666124 31.67344111 36.72918996 H 24.85540520 32.90783355 39.20778014 H 26.46348610 33.33317057 38.63907587 O 24.90408631 35.60607230 39.22676025 NAME = C13H24N2O11:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1 # SMILES : CN([N]CO[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)[O] # Smarts: Unknown # Reference code: MCRZMA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 3.27540483 18.70327231 14.74053663 C 7.68755410 18.44135946 15.88331172 O 9.07656019 18.63025960 15.83988293 C 7.01093869 19.67051654 15.26315510 C 5.50459426 19.45853477 15.40022367 O 4.71353982 20.52280103 14.88348414 C 5.12350979 18.16865015 14.67092254 C 5.95380449 17.00160739 15.21676307 O 7.35804684 17.27073324 15.14239339 C 8.70133236 20.43005168 19.59753062 C 11.02642237 18.74764743 19.12320828 C 9.97869532 19.12796786 18.05939266 O 8.72060599 19.29538488 18.71617241 C 9.80557958 18.09800466 16.95169845 H 7.35060303 18.32263002 16.93178039 H 7.29180461 19.72334610 14.19564630 H 5.27243632 19.32474085 16.47350681 H 4.62376253 21.17292105 15.61014484 H 5.34565221 18.29816649 13.59403819 H 5.64620488 16.80218563 16.26108095 H 5.78232472 16.09401634 14.62728046 H 6.32764063 20.14521851 18.40612606 H 10.72889507 17.80222811 19.60838057 H 10.29593386 20.08102612 17.58807179 H 10.79249762 17.81889500 16.55857529 H 9.31370973 17.19218167 17.34079866 C 9.69160597 20.19966726 20.73891287 H 9.32207656 19.33598862 21.32330521 O 7.39467894 20.86512052 15.94063363 C 6.40461634 20.88202575 19.22322779 N 6.65684629 22.19394646 18.65654061 N 5.80240253 22.52369125 17.78210880 O 4.77616375 21.86202692 17.44836649 C 6.04986782 23.78675251 17.05263023 H 8.36511494 20.83721227 15.98690800 H 6.88077977 24.31223534 17.52651998 H 5.12688928 24.37345332 17.07544138 H 6.29343160 23.50892918 16.02086533 H 8.96503981 21.33953528 19.02129263 O 7.42385374 20.54055678 20.14345190 O 9.75438587 21.36930263 21.54237096 H 5.46207312 20.87011603 19.79048305 O 12.35863632 18.65041481 18.59310879 H 11.46171026 20.76730695 19.66176364 H 12.52105772 17.73651714 18.31847921 C 11.06934660 19.86211795 20.16704899 O 11.90442422 19.53110783 21.27679497 H 10.48920783 21.23348159 22.16386761 H 12.79004575 19.35887986 20.91703599 NAME = C22H25NOSSi:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H25NOSSi/c1-18-14-16-20(17-15-18)25(24)23-22(19-10-6-4-7-11-19)26(2,3)21-12-8-5-9-13-21/h4-17,22-23H,1-3H3/t22-,25-/m0/s1 # SMILES : Cc1ccc(cc1)[S@](=O)N[C@@H]([Si](c1ccccc1)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: EWEJUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 8.69127441 26.91884922 28.45353310 N 8.47213601 25.80232593 29.74061156 H 7.75333263 25.14437533 29.43837593 C 8.28909691 26.34565704 31.10518849 C 6.94781860 23.74201809 32.18261185 H 6.03975303 23.30723157 32.62221329 H 7.79284107 23.49994372 32.83954935 H 7.12303205 23.24635383 31.21723955 C 5.25306581 25.97398095 30.87625797 H 5.27154990 25.36289239 29.96336187 H 4.31416792 25.75242702 31.40182530 C 6.58780217 26.45200657 33.64370883 C 7.40553109 26.06729528 34.72206654 H 8.11595068 25.24770802 34.60360979 C 7.34351937 26.72956537 35.94786921 H 7.98979121 26.41518073 36.76784792 C 11.34847309 26.88634987 29.32742184 H 11.36406103 25.84088936 29.02017426 C 9.53418568 26.21497335 31.94852573 C 10.28444946 25.03057787 31.96264501 H 9.98467974 24.20418097 31.31796107 C 11.42326202 24.91712861 32.75772721 O 7.67084315 28.00998057 28.48039985 H 8.02593455 27.41687299 31.03288354 H 5.23993987 27.02577912 30.56060659 C 6.45996076 27.79659474 36.12199520 H 6.41009106 28.31550272 37.07958599 C 5.64127994 28.19669485 35.06482718 H 4.94945240 29.02960240 35.19406031 C 5.70720424 27.53011466 33.83980408 H 5.05884361 27.86073228 33.02665051 C 10.19475950 27.65302531 29.15619604 C 10.15884642 28.98623530 29.54724111 H 9.24664721 29.56029023 29.38284909 C 11.27530635 29.54106010 30.17489769 H 11.24345334 30.58086441 30.50454736 C 11.09103879 27.16910849 33.55332473 C 9.95185153 27.27898585 32.75758531 H 9.38214031 28.20874053 32.74946432 H 11.99805690 23.99044652 32.75005445 C 11.83392841 25.98757482 33.55632661 H 12.72820792 25.90133237 34.17356194 C 12.42769680 28.78115865 30.40606612 C 12.45278865 27.45212027 29.95308839 H 13.34264990 26.84412231 30.12204485 C 13.59991554 29.35192769 31.15565027 H 14.55192127 29.11565890 30.66135554 H 13.64750724 28.92670175 32.17016339 H 13.52612536 30.44182346 31.25345521 H 11.40411269 28.01437922 34.16689713 NAME = C4H3BrClN3:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C4H3BrClN3/c5-2-1-8-4(6)9-3(2)7/h1H,(H2,7,8,9) # SMILES : Clc1ncc(c(n1)N)Br # Smarts: Unknown # Reference code: WIGPIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 28.03307480 35.29225204 26.56216466 N 25.36530413 33.66123423 26.04891102 H 25.99187090 33.99511817 25.32956622 H 24.52786457 33.14926320 25.80665558 N 26.03453806 34.31941424 30.06137242 C 25.00454312 33.66925062 29.53013328 N 24.73760093 33.42805571 28.25427487 C 25.62133861 33.89897310 27.35264927 C 26.76162880 34.61005562 27.80076980 C 26.91798827 34.79064307 29.16217090 H 27.78003339 35.33176373 29.55649660 NAME = C30H24N4O2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C30H24N4O2/c1-29(2)17-9-5-13-21-25(17)35-26-18(29)10-6-14-22(26)32-34-24-16-8-12-20-28(24)36-27-19(30(20,3)4)11-7-15-23(27)33-31-21/h5-16H,1-4H3/b33-31-,34-32- # SMILES : CC1(C)c2cccc3c2Oc2c1cccc2/N=N\c1cccc2c1Oc1c(/N=N\3)cccc1C2(C)C # Smarts: Unknown # Reference code: MEBNEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.38761552 28.09916212 31.29054041 H 18.02019590 27.99706957 35.73351517 H 16.60784724 28.12728712 33.67582339 O 18.21717632 32.40855000 29.96970982 N 16.82940622 34.55898145 30.90408838 N 16.82940622 30.25811855 30.90408838 C 18.24578955 34.65674357 30.68626940 C 18.24578955 30.16035643 30.68626939 C 18.93453561 33.57017153 30.13155853 C 18.93453561 31.24692846 30.13155853 C 20.29592090 33.63962019 29.81749244 C 20.29592090 31.17747981 29.81749243 C 20.95754621 34.84995104 30.05241435 C 20.95754621 29.96714895 30.05241434 C 20.27733288 35.95276890 30.56853752 C 20.27733287 28.86433109 30.56853751 H 20.80661386 36.89147862 30.72775998 C 18.92535845 35.86187186 30.88724564 C 18.92535844 28.95522813 30.88724563 H 18.38761552 36.71793788 31.29054041 C 20.94651018 32.40855000 29.18525299 C 20.62098343 32.40855000 27.66541070 H 19.53867064 32.40855000 27.48691929 O 17.83638859 32.40855000 32.90853011 N 16.35438758 34.63610941 32.05688949 N 16.35438758 30.18099059 32.05688949 C 17.22297217 34.69184016 33.20301455 C 17.22297218 30.12525984 33.20301455 C 17.95770357 33.57693857 33.63448043 C 17.95770357 31.24016143 33.63448043 C 18.77075154 33.63216543 34.77291712 C 18.77075154 31.18493457 34.77291711 C 18.78300909 34.81402387 35.51835500 C 18.78300910 30.00307614 35.51835500 H 19.40064962 34.88507070 36.41146629 H 19.40064962 29.93202931 36.41146629 C 18.00776860 35.90974653 35.13528897 C 18.00776861 28.90735347 35.13528897 H 18.02019589 36.82003043 35.73351518 C 17.22219690 35.84627511 33.98902291 C 17.22219690 28.97082489 33.98902290 H 16.60784723 36.68981288 33.67582339 C 19.63767142 32.40855000 35.06292286 C 20.83033985 32.40855000 34.06260354 H 20.48728223 32.40855000 33.02014748 C 20.19077672 32.40855000 36.49149786 H 19.39026662 32.40855000 37.24302000 H 20.82507211 33.28774958 36.66062543 H 20.82507211 31.52935042 36.66062543 H 22.01659705 34.94249661 29.81993015 H 22.01659705 29.87460338 29.81993015 C 22.47012440 32.40855000 29.36683187 H 22.75448506 32.40855000 30.42743862 H 22.91951897 33.28645985 28.88676206 H 22.91951897 31.53064015 28.88676206 H 21.04639459 33.30177002 27.18805951 H 21.04639459 31.51532998 27.18805951 H 21.44983421 33.30235730 34.21694404 H 21.44983422 31.51474271 34.21694404 NAME = C21H27BrO2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H27BrO2/c1-14-8-9-17(24-18(23)15-6-4-7-16(22)12-15)20(3)13-19(2)10-5-11-21(14,19)20/h4,6-7,12,14,17H,5,8-11,13H2,1-3H3/t14-,17-,19+,20-,21-/m1/s1 # SMILES : Brc1cccc(c1)C(=O)O[C@@H]1CC[C@H]([C@@]23[C@]1(C)C[C@]2(C)CCC3)C # Smarts: Unknown # Reference code: MEBRUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.59540568 37.58560541 24.30602901 C 19.63774808 36.47531707 24.53307893 C 19.09300937 35.44717652 25.51891889 H 19.56261852 38.74665921 22.74002832 H 18.84438926 39.75167136 23.99567196 H 18.10299318 37.81607890 25.26520025 H 17.80583068 37.26537684 23.60977973 H 19.73963898 34.57062614 25.63769491 H 18.11774105 35.08021282 25.16419235 H 18.93171170 35.88902051 26.51299575 Br 26.90234762 31.21189089 18.96552004 C 24.02631982 33.29390129 21.14774868 C 25.24315186 32.76513270 20.69764060 C 25.24969913 31.93714556 19.58149744 C 24.07216576 31.62426091 18.90095704 C 22.86569629 32.15811268 19.35790333 C 22.83517195 32.98914733 20.47594486 H 26.15775414 33.01446813 21.23173974 H 24.09903471 30.97435184 18.02830675 H 21.94250919 31.91863335 18.83062172 H 21.89599101 33.40575208 20.83261772 O 22.82544870 34.59231550 22.70055661 O 25.08924946 34.49421534 22.93290574 C 20.68802677 38.72372771 24.61611275 C 20.23280155 35.88965562 23.21817889 C 21.63044626 36.52196797 23.49618822 C 22.71509897 35.49250690 23.84896791 C 22.44077626 34.65572434 25.08756108 C 22.23222574 35.51389227 26.35165648 C 21.81541357 36.98901265 26.10041685 C 21.02985940 37.22452761 24.79313214 C 22.17868197 37.41924688 22.38683717 C 23.05165066 37.90543950 26.19332503 C 24.06638620 34.18172888 22.35032964 H 21.50142662 39.30299598 24.16033152 H 20.52173641 39.15195860 25.61840791 H 19.76029744 36.27142564 22.30218392 H 20.22453456 34.79313367 23.16059809 H 23.68636312 35.99711696 23.94867260 H 23.27977489 33.96292184 25.23426327 H 21.55957997 34.02955137 24.88774173 H 21.48706042 35.02167382 26.98922829 H 23.16220060 35.52201057 26.93700401 H 21.14132660 37.28335507 26.92338588 H 21.44938548 38.16399918 22.04784031 H 22.45198763 36.81166346 21.51290026 H 23.08134473 37.95488242 22.71466103 H 23.77391899 37.70210091 25.38999057 H 23.57177468 37.74251572 27.14709344 H 22.78847947 38.96877342 26.13921187 NAME = C24H23ClN2O2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C24H23ClN2O2/c1-17(19-9-5-3-6-10-19)26(18(2)20-11-7-4-8-12-20)24(28)27-23(29-27)21-13-15-22(25)16-14-21/h3-18,23H,1-2H3/t17-,18-,23-,27+/m1/s1 # SMILES : Clc1ccc(cc1)[C@H]1ON1C(=O)N([C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C # Smarts: Unknown # Reference code: MEBYUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 79.08862603 75.41989688 79.42403470 C 78.26760564 76.27897311 79.11262223 N 77.27137677 76.15086034 78.19990064 C 76.96692298 74.84168066 77.55836286 H 75.95006651 74.98266792 77.16719447 C 77.20133235 74.28237624 75.11884815 H 76.11316689 74.33324515 75.05817116 C 77.94236204 74.00716736 73.97045251 H 77.42981561 73.82726215 73.02536863 C 79.23258693 74.49177899 76.39850484 H 79.73786073 74.67447766 77.34547050 C 77.83270283 74.53566384 76.34181723 C 76.89128248 73.67703824 78.55329951 H 76.23491106 73.93353176 79.39592530 H 77.87491645 73.40516629 78.94580028 H 76.46744768 72.80688289 78.03587313 C 76.40745866 77.29663085 77.80833731 H 74.31720981 77.09301510 75.96014890 C 75.02491781 77.18949878 78.45409057 H 75.13688057 77.14785000 79.54305746 H 74.47455592 76.29481100 78.13141173 C 78.71590443 77.66511480 81.05440904 O 77.35835091 77.94464252 80.69814035 N 78.40758844 77.62826484 79.65590678 C 79.46006788 80.06673378 81.04094780 H 78.76857258 80.25804109 80.22126160 H 76.89867292 78.18429050 78.22335155 C 75.28088127 77.30789302 75.49928902 C 75.35984181 77.42171113 74.10833470 H 74.46040468 77.29731739 73.50498143 C 76.58223664 77.68734316 73.49503889 H 76.64607104 77.76673324 72.40998116 C 77.72648680 77.85192864 74.28019308 H 78.68815396 78.05626677 73.81023228 C 77.64324765 77.74163168 75.66410601 H 78.54372036 77.84742912 76.27054584 C 76.42174638 77.45705211 76.29243097 H 74.41620826 78.06819220 78.20444656 C 79.33567568 73.98167402 74.03112636 H 79.92078345 73.77581253 73.13472815 C 79.97510771 74.22214217 75.24892507 H 81.06366573 74.19849907 75.30681245 C 79.54903815 78.77647168 81.57899738 C 80.24519837 81.09742542 81.54552573 H 80.18169024 82.10227054 81.13222524 C 81.12710348 80.83215255 82.59728438 Cl 82.11132356 82.12041322 83.23082396 C 81.23062171 79.55538054 83.14730121 H 81.92264535 79.36835737 83.96598920 C 80.43498420 78.53262569 82.63207361 H 80.50998075 77.52981900 83.05489592 NAME = C19H30BrNO2:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C19H30BrNO2/c1-12(2)15-6-4-13(3)10-18(15)23-19(22)21-9-8-14-5-7-16(20)17(21)11-14/h7,12-15,17-18H,4-6,8-11H2,1-3H3/t13-,14+,15+,17-,18-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)N1CC[C@H]2C[C@@H]1C(=CC2)Br)C(C)C # Smarts: Unknown # Reference code: MEGHIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 12.14085115 17.12236671 25.37384080 C 12.21900206 19.63208954 29.33323898 C 11.25866973 19.90381014 28.14606490 C 9.98802082 19.05141939 28.25100284 H 12.27711199 18.53298726 29.44387495 H 11.78713996 19.55986892 27.24372801 H 10.72680079 19.84609864 30.89657443 H 10.23207931 17.98428444 28.35396690 H 9.36837800 19.16631479 27.35075811 H 9.36633656 19.33900482 29.11187502 C 11.74096530 20.20991025 30.67741692 C 10.91540883 21.38460192 27.93826182 H 13.67095450 21.19030902 28.86364175 H 11.66318844 21.30669307 30.59998963 H 11.81506869 22.00533786 27.83673069 H 10.30807429 21.78521498 28.76285178 H 10.33192571 21.50950563 27.01562361 C 15.66818516 17.27520861 22.97173610 C 14.27648718 17.05032180 23.50400031 H 16.10515972 16.29241211 22.72022860 H 15.60084585 17.81436375 22.01206191 O 14.16785557 19.43610221 27.88708795 N 14.80704013 19.43366508 25.72416569 C 16.33258485 17.54633534 25.37210418 C 16.45942263 19.55995096 23.89590116 C 16.60590712 18.02390165 23.94008916 C 14.90301344 17.96636354 25.75232119 C 13.93926179 17.35649859 24.75979696 H 14.69692764 18.68001159 30.28875912 H 17.03704245 18.00194908 26.08265595 H 16.42967802 16.45381508 25.45313188 H 12.69027881 18.76717561 31.98799714 H 17.64209715 17.78048124 23.66173229 H 14.65753898 17.63822933 26.76480757 H 15.13299995 18.87384744 32.82215903 H 16.58279096 19.92621797 22.86575601 H 17.27648766 19.99804424 24.49052585 O 14.31544131 21.42561500 26.75334739 C 14.41481350 20.20607226 26.78672933 C 13.65390568 20.11042166 29.06934614 C 14.60307042 19.77750843 30.21664289 C 14.11714947 20.33494771 31.56190849 C 12.68301481 19.86055117 31.83195011 C 15.12250826 20.06978259 24.44828970 C 15.07223202 19.96574854 32.69826669 H 15.60429525 20.16700377 29.97746499 H 14.09290803 21.43734155 31.48088789 H 12.31273078 20.30418460 32.76925934 H 15.15219571 21.14899604 24.62650551 H 14.30852528 19.87583497 23.72902587 H 16.08911547 20.33551448 32.50513409 H 14.73727038 20.39055753 33.65501602 NAME = C22H29NO2S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C22H29NO2S/c1-15-10-12-17-14-26(25)20-9-7-6-8-19(20)23(5)21(24)16(2)11-13-18(15)22(17,3)4/h6-9,14,16H,10-13H2,1-5H3/b17-14-/t16-,26-/m1/s1 # SMILES : O=C1[C@H](C)CCC2=C(C)CC[C](C2(C)C)[CH][S@@](=O)c2c(N1C)cccc2 # Smarts: Unknown # Reference code: MEHLOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 92.91518845 82.55922836 93.84387517 C 91.94555013 81.62289608 93.74213297 C 92.18297569 80.14440028 93.90566120 C 90.50160125 81.95651732 93.46435606 C 90.12305285 83.44785496 93.58308329 C 91.23725357 84.28778909 94.15340980 C 92.58030890 84.03422752 93.48347281 C 92.45516283 84.14097476 91.93775677 C 93.66365147 85.04196979 93.88257055 C 90.93901176 85.08060639 95.20000767 H 94.99633455 83.05812875 94.15992765 H 94.72712725 81.42467426 93.61332086 H 91.61119880 79.58584769 93.14866948 H 91.83310840 79.78217979 94.88618297 H 93.23618370 79.86168729 93.80161556 H 90.21717429 81.56489485 92.47245992 H 89.89135489 81.37681323 94.17720968 H 89.87447865 83.84914976 92.58851411 H 89.21843681 83.56469049 94.19147274 H 93.43366703 83.93276453 91.48564421 H 91.74311646 83.42358343 91.51575863 H 92.15045675 85.15472769 91.64014044 H 94.58941594 84.85401130 93.32473382 H 93.90722868 85.02998506 94.94872900 H 93.33761800 86.05783481 93.62588794 S 91.83500119 86.40854997 96.00934331 C 91.82347875 85.63941865 97.66967133 C 90.66932196 85.79471301 98.43831407 C 90.63369298 85.32490937 99.74880960 C 91.77270412 84.74072559 100.30721616 C 92.93591337 84.62185473 99.54934098 C 92.97132691 85.04444938 98.21357408 N 94.20589665 84.97895273 97.48544757 C 95.05995685 86.16416291 97.60456990 C 94.79553232 83.80884266 97.02237314 O 95.98411830 83.79632282 96.70627926 C 93.91488740 82.56165994 96.86512676 C 93.91803157 81.72419081 98.16014680 C 94.44700056 81.67687170 95.72295436 H 89.82001275 86.32111200 97.99992589 H 89.72704482 85.43838732 100.34284758 H 91.76446000 84.39956649 101.34209305 H 93.84538057 84.21571322 99.99168897 H 94.45285109 87.06281192 97.44543659 H 95.53135175 86.22259831 98.59810260 H 95.84733541 86.10125903 96.84815365 H 92.88111420 82.87575564 96.64641694 H 93.39507146 80.77410568 97.98642261 H 93.41706578 82.23058130 98.99104108 H 94.94744093 81.49066055 98.46527146 H 95.50960683 81.47593391 95.92110650 H 93.92375130 80.71447070 95.80150755 H 89.91769307 85.07882406 95.59568339 O 90.83267911 87.52431555 96.07364801 NAME = C24H35NO3S:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C24H35NO3S/c1-17-13-14-24(28-16-27-6)15-29-21-10-8-7-9-20(21)25(5)22(26)18(2)11-12-19(17)23(24,3)4/h7-10,18H,11-16H2,1-6H3/t18-,24-/m1/s1 # SMILES : COCO[C@]12CCC(=C(C2(C)C)CC[C@H](C(=O)N(c2c(SC1)cccc2)C)C)C # Smarts: Unknown # Reference code: MEHMER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.24680679 23.75961500 32.02593660 H 28.97383982 25.29712282 32.87882659 H 30.58256637 25.45655951 30.72460085 H 30.23037257 27.39676139 32.28903217 H 29.37588439 23.83869931 33.79851501 H 29.90686160 27.29610582 34.18922155 N 32.86982197 23.18446858 33.47949897 C 33.75861747 22.04395017 33.24710206 C 31.90658396 23.46380427 32.51649183 O 31.79954150 22.77430973 31.50377466 C 31.06794075 24.72437890 32.71459193 C 31.31109041 25.67788527 31.51814965 C 31.22979865 27.17829312 31.88986703 C 32.29410362 27.61953002 32.87007327 C 34.78507718 27.44497658 33.26364139 C 33.67326933 28.05061161 32.32286216 C 33.95353703 27.63139438 30.86354596 O 36.03895511 27.94136268 32.71901448 C 37.25033653 27.57378752 33.33675325 O 37.71953465 26.28619405 32.99125555 C 38.06610623 26.16423246 31.61483215 C 34.70706984 25.89574314 33.14613381 H 33.80906803 21.86630399 32.16920884 H 33.37197760 21.13722884 33.73762133 H 32.29173781 25.46436081 31.07648906 H 31.30379648 27.76122665 30.96085167 H 33.94001145 26.54898284 30.69906894 H 33.22547712 28.08084459 30.17761150 H 34.94563153 27.99690502 30.57573010 H 37.97203028 28.34129123 33.00512981 H 37.19032339 26.28855112 30.95799816 H 38.47944292 25.15879601 31.48174372 H 38.82739433 26.91221020 31.33035995 H 33.66285568 25.59654865 33.04547683 H 35.23230573 25.57557416 32.24246233 S 35.37823354 24.86884770 34.50349138 C 33.89714308 24.42061915 35.38482627 C 33.83205982 24.76488173 36.74313109 C 32.73354435 24.42720898 37.53069753 C 31.66778450 23.72902596 36.96362936 C 31.73095655 23.34921328 35.62517507 C 32.82881642 23.68117300 34.81944534 C 32.07204773 27.65605628 34.20395844 C 30.75221361 27.38335670 34.87785359 C 33.15819992 27.96016312 35.20370555 C 34.60388905 27.99526999 34.68099027 H 34.66145763 25.32799552 37.17073846 H 32.70834002 24.71860963 38.58037584 H 30.79951122 23.45908694 37.56400564 H 30.92919630 22.75685473 35.18489096 H 34.75518509 22.27686534 33.63924637 H 31.41426620 25.22940612 33.62396849 H 30.79710984 26.45646651 35.47268279 H 30.52076025 28.19259192 35.58868089 H 32.92630870 28.91905156 35.69962371 H 33.07274836 27.20929899 36.00384187 H 35.24731245 27.43757283 35.37383801 H 34.97421002 29.02757893 34.66188628 H 37.17816480 27.56270222 34.43318844 C 33.71720897 29.59849938 32.33346487 H 32.95684537 29.98400835 31.64028682 H 33.49574632 30.01935386 33.32087260 H 34.69868551 29.96378220 32.00512827 NAME = C9H15NS:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H15NS/c1-8(2)6-4-5-9(8,3)10-7(6)11/h6H,4-5H2,1-3H3,(H,10,11)/t6-,9-/m1/s1 # SMILES : S=C1N[C@]2(C([C@@H]1CC2)(C)C)C # Smarts: Unknown # Reference code: MEJPOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.96886993 28.60225579 22.54916034 H 18.95605749 29.23604386 21.81311440 H 18.94716535 27.59057293 22.45849894 H 16.53889918 27.60309666 22.40565397 N 17.05047954 28.11466323 24.90947496 C 18.40181329 28.04907667 24.95449477 S 19.32612520 26.96375608 25.78623647 H 16.46225725 27.37939897 25.28949249 H 14.47579799 28.69566271 23.95603089 C 17.74223693 31.37350351 23.20690650 H 16.57169393 29.24609294 21.75299997 H 17.74286655 31.05290309 22.15966993 C 16.59500177 29.14937633 23.95835383 C 18.84273349 29.15574644 24.00637781 C 17.72118444 30.22015896 24.21458702 C 17.70881716 30.81516766 25.62811457 C 15.14758595 29.54114932 24.16271622 H 19.87784737 29.47396981 24.15743493 H 17.67665697 30.05096431 26.41231504 H 16.84708008 31.48388780 25.76375307 H 18.61422078 31.41673051 25.78689993 H 18.63929587 31.98815750 23.36428235 H 16.87233836 32.02924444 23.35410267 H 14.96373498 29.87988306 25.19060784 H 14.87060453 30.35262428 23.47774508 NAME = C6H8Br2O:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H8Br2O/c7-6(8)3-5(6)1-4(5)2-9/h4,9H,1-3H2/t4-,5-/m1/s1 # SMILES : OC[C@H]1C[C@]21CC2(Br)Br # Smarts: Unknown # Reference code: MEKVUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 121, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.43937376 31.65419502 44.34038726 C 32.81820949 32.90088525 44.92698601 H 31.92220985 33.25946607 45.45253041 H 33.06860387 33.64895748 44.15109633 C 33.97019372 32.76814687 45.89200805 C 34.85613810 33.93494850 46.14451206 C 35.40585341 32.79409652 45.37181557 H 33.78301153 32.11952839 46.75109377 H 35.56296532 32.94442371 44.30201416 H 36.14499146 32.16138460 45.86250355 Br 34.09645373 34.77309013 48.85972314 Br 37.13530601 34.83713175 47.77373266 C 35.25605587 34.73785782 47.30528547 C 34.78948970 35.42936344 46.04315258 H 33.81341146 35.91416409 46.07580467 H 35.54648390 35.94544032 45.45216941 NAME = C16H40N4Si2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C16H40N4Si2/c1-13(2,3)21(14(4,5)6)17-19-22(20-18-21,15(7,8)9)16(10,11)12/h17-20H,1-12H3 # SMILES : CC([Si]1(NN[Si](NN1)(C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: MEMWIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.01925133 33.83473827 39.77264421 H 24.95617496 33.51116422 39.99280881 C 24.78318929 36.19789702 41.38030250 Si 23.65414272 34.40515327 37.11791710 N 23.56145374 33.35621520 38.51300477 H 22.85717562 32.63074098 38.60686368 C 25.54071620 35.23621996 42.31697191 H 26.00673717 34.40271381 41.77115217 N 22.88069533 36.23787220 39.00289542 H 21.93445439 36.58073233 38.86802585 C 24.23627735 37.38364445 42.19695800 N 23.56123577 36.02352049 37.77167024 H 24.26951962 36.72868847 37.59256611 C 25.78250070 36.76230670 40.35116571 H 26.22632170 35.97386331 39.73031537 H 25.30746726 37.49477669 39.68412841 H 26.60752082 37.27595307 40.87335618 C 21.75819492 35.00211362 41.44449982 C 20.90930076 36.27523154 41.63038054 H 19.99479672 36.03618213 42.19988111 H 21.43860145 37.06351711 42.17959806 H 20.58042932 36.70134434 40.67115278 C 20.90832514 33.95663048 40.69552104 H 19.98762983 33.74513059 41.26543472 H 20.60623175 34.30556475 39.70001819 H 21.44694219 33.00662612 40.57505002 C 22.12667639 33.99914025 36.00716009 C 21.93368418 32.48465503 35.79499892 H 21.03541925 32.30374047 35.18003595 H 22.78106708 32.01548575 35.28013704 H 21.78047162 31.94662345 36.74204225 C 20.86899698 34.55618927 36.70309948 H 19.97749443 34.34774714 36.08748457 H 20.70384581 34.09878649 37.68675192 H 20.92868603 35.64482288 36.83884506 C 22.25080910 34.69728106 34.63991948 H 22.42287932 35.77791159 34.74964216 H 23.06243657 34.28510506 34.02617389 H 21.31606235 34.57119731 34.06755646 C 25.36272871 34.25642222 36.22851166 C 25.43390828 32.96122299 35.39823123 H 25.19268939 32.07590457 36.00436295 H 24.75765306 32.97484005 34.53348315 H 26.45620756 32.82159278 35.00754881 C 25.66283493 35.46504158 35.32009594 H 26.65666921 35.34699448 34.85520432 H 24.93435291 35.57834032 34.50775038 H 25.68768853 36.41173611 35.87952397 C 26.45793335 34.17714527 37.31043020 H 26.47855013 35.07260267 37.94430388 H 26.32295801 33.30196017 37.96075556 H 27.44882020 34.08620211 36.83392931 H 26.35739837 35.77538327 42.82696704 H 24.89842459 34.80576483 43.09515637 H 23.59484535 37.06479026 43.02893163 C 22.11141803 34.41455617 42.82368221 H 22.74663452 33.52130085 42.73422554 H 22.62842298 35.13503787 43.47093622 H 21.19045503 34.10994274 43.34929890 H 23.65880405 38.07779691 41.56923395 H 25.07236389 37.95587393 42.63370976 NAME = C2Cl12Si4:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C2Cl12Si4/c3-15(4,5)1(16(6,7)8)2(17(9,10)11)18(12,13)14 # SMILES : Cl[Si]([C]([Si](Cl)(Cl)Cl)[C]([Si](Cl)(Cl)Cl)[Si](Cl)(Cl)Cl)(Cl)Cl # Smarts: Unknown # Reference code: WILXIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 44.10869957 33.04066524 31.10078189 Cl 45.86186966 33.69486496 30.26574793 Cl 42.55899745 33.52000609 29.85408494 Cl 44.27672263 30.99315441 31.12762817 Si 45.07834843 36.25445958 32.52543592 Cl 46.99251871 36.51585384 31.85211186 Cl 43.78005784 36.52546692 30.96340091 C 43.99589451 33.57050721 32.95071671 C 44.65674835 34.63883392 33.48866021 Si 42.83083954 32.39942097 33.94417364 Cl 42.07431916 33.35720438 35.59014880 Cl 43.54387413 30.56727195 34.51028307 Si 45.28734351 34.72426146 35.30822209 Cl 45.58822941 32.84176114 36.05960495 Cl 44.20987866 35.81594805 36.66208719 Cl 47.16647440 35.54756944 35.19774134 Cl 44.65918647 37.79075222 33.82362669 NAME = C27H31NO2P:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C27H31NO2P/c1-5-30-26(29)21-25(22-15-9-6-10-16-22)31(28-27(2,3)4,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21,31H,5H2,1-4H3/b25-21+ # SMILES : CCOC(=O)/C=C(/P(c1ccccc1)(c1ccccc1)[N]C(C)(C)C)\c1ccccc1 # Smarts: Unknown # Reference code: MEPRUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.82617236 51.44311451 54.19099442 P 42.35811166 55.39106066 58.72285169 N 41.33622347 54.75608054 57.73596498 O 46.52133682 53.99246213 56.74395529 O 45.06658535 52.90598212 55.36177116 C 42.33804656 57.22303518 58.85532945 C 42.30562110 60.02362611 58.81269983 H 42.29248020 61.11364427 58.79830508 C 41.62662438 59.30266868 57.82901444 H 41.08298488 59.82676511 57.04276284 C 41.64486803 57.90805598 57.84975743 H 41.12900550 57.32810711 57.08359180 C 39.94583474 54.32897088 57.85788134 C 44.05862741 55.04279190 58.07969827 C 44.12858565 54.15301966 57.07473734 H 43.19206509 53.72683880 56.70788904 C 45.38270082 53.71491434 56.41797795 C 46.18727553 52.39710829 54.59425205 H 47.02662003 52.21244076 55.27720594 C 46.58089904 53.35745898 53.48475884 H 45.72598512 53.57417682 52.83145366 H 47.37573414 52.90959827 52.87234366 H 46.96020395 54.30018221 53.89751963 C 45.18787702 55.80991600 58.65574087 C 45.64919371 56.95258048 57.98428772 H 45.19952564 57.22366841 57.02964023 C 46.65667276 57.73913065 58.53542615 H 47.00212889 58.62413255 58.00115707 C 39.85550412 52.98403021 58.61006653 H 40.52399211 52.24801591 58.14398445 H 38.83054623 52.58526928 58.58953774 C 39.43035986 54.13426798 56.41902799 H 40.04881798 53.39491687 55.89318977 H 39.49115758 55.07958890 55.86298075 H 38.38661812 53.78876792 56.40992550 C 39.05819588 55.36953115 58.57116887 H 39.38840723 55.52429581 59.60779660 H 39.09494532 56.33696045 58.05356737 C 42.37332484 54.75326892 60.44143778 C 42.90799970 53.47511263 60.66787136 H 43.41113173 52.94896950 59.85567367 C 42.78618970 52.86832875 61.91576463 H 43.21041294 51.87779326 62.08030683 C 42.11672818 53.52560592 62.95116221 H 42.01885197 53.05022337 63.92703001 C 41.56943653 54.79036443 62.73074838 H 41.03985070 55.30443527 63.53299091 C 41.69653464 55.40241539 61.48321665 H 41.26184522 56.38871759 61.32119018 C 43.02834627 57.95331218 59.83488681 H 43.59740171 57.43912639 60.60846983 C 43.00694002 59.34698280 59.81317321 H 43.54757027 59.90617390 60.57684051 C 47.21830264 57.39923315 59.76761107 H 48.00625961 58.01575815 60.19988373 C 46.76776429 56.26289063 60.44011391 H 47.20635800 55.98424040 61.39837719 C 45.75608671 55.47437834 59.89224806 H 45.40957851 54.59047624 60.42441218 H 40.15301022 53.09671017 59.66077763 NAME = C19H27ClNOPSi2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C19H27ClNOPSi2/c1-24(2,3)22-19(21-17-14-12-16(20)13-15-17)23(25(4,5)6)18-10-8-7-9-11-18/h7-15H,1-6H3/b21-19-/t23-/m1/s1 # SMILES : Clc1ccc(cc1)/N=C(\P([Si](C)(C)C)c1ccccc1)/O[Si](C)(C)C # Smarts: Unknown # Reference code: MEPSPS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.62816721 32.76738490 21.29820118 P 8.49891141 31.47298072 22.01637456 O 10.92095013 32.53253297 21.60659560 N 9.30616828 33.82218844 20.64506972 C 7.31019918 31.19441369 20.63536730 C 5.94292857 31.29755225 20.92747932 C 4.98476996 31.12130703 19.92842330 C 5.38189406 30.82912827 18.62381602 C 6.74115668 30.71758432 18.32174104 C 7.69773736 30.90149024 19.31790426 Si 9.82798675 29.60690033 21.96306282 C 8.61339457 28.17511250 22.12739188 C 10.86755925 29.37246256 20.40585101 Si 12.22360946 33.56701525 21.17234138 C 13.67115329 32.64686683 21.92598331 C 12.38074094 33.63818330 19.30831204 H 5.63253676 31.54709861 21.94212738 H 3.92696767 31.22727765 20.16855214 H 4.63488910 30.69699488 17.84123831 H 7.05807373 30.49734233 17.30189645 H 8.75505738 30.84846363 19.06201323 H 7.92806741 28.13881762 21.27018938 H 8.01163527 28.26225665 23.04176945 H 9.15947532 27.22156722 22.16904713 H 11.65894841 30.52973878 23.38037479 H 11.55026468 28.52249042 20.55545225 H 11.47218751 30.26188806 20.19148020 H 10.24516720 29.14882347 19.53039863 H 14.61513562 33.16667623 21.71055646 H 13.57003092 32.57205654 23.01730887 H 13.74697547 31.62847208 21.52077255 H 13.30638505 34.16007633 19.02607012 H 12.42204332 32.62707249 18.88012688 H 11.53062907 34.16925609 18.86447449 C 10.95403052 29.69416831 23.46893720 H 11.53087336 28.76219509 23.55925821 H 10.37389498 29.82777090 24.39140441 C 7.97440818 34.20925997 20.45570767 C 7.16950359 34.60290856 21.53826217 C 5.84308476 34.97849950 21.34054860 C 5.31272721 34.96719572 20.05171830 C 6.10682766 34.62219416 18.95743578 C 7.43478289 34.26384392 19.16104596 C 12.02100970 35.25643690 21.94921063 H 7.58809534 34.59780532 22.54403017 H 5.21946210 35.27016682 22.18390975 H 5.68235059 34.62517331 17.95526104 H 8.05921185 33.97504896 18.31689591 H 12.94074623 35.84449399 21.81730233 H 11.82995004 35.16938709 23.02749718 H 11.18775838 35.80262258 21.49207619 NAME = C8H7Cl2NO(2):GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H7Cl2NO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12) # SMILES : ClCC(=O)Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: WINSUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.86435065 49.72861825 37.24253316 H 36.89129301 47.78781863 36.78558989 C 36.55976649 50.16817162 38.15239109 C 36.16037921 51.52202809 38.74320168 H 35.13945531 51.43767809 39.12989717 H 36.17405537 52.26312539 37.93728159 Cl 40.36027598 44.42827350 37.47131379 N 37.65815367 49.57177681 38.69491418 H 38.10037650 50.09983211 39.44560467 C 38.25629620 48.34334141 38.36243367 C 39.39448339 47.96341112 39.09075701 H 39.77721002 48.61486612 39.87817054 C 40.04383851 46.76413830 38.82230424 H 40.92591779 46.47462805 39.38994953 C 39.55311661 45.93214202 37.81510561 C 38.42354987 46.29699555 37.08404721 H 38.04963030 45.64021689 36.30078160 C 37.77150325 47.49890747 37.35201133 NAME = C29H20N4O2:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C29H20N4O2/c34-28-25-26(30-20-12-4-1-5-13-20)23-18-10-11-19-24(23)31-27(25)32(21-14-6-2-7-15-21)29(35)33(28)22-16-8-3-9-17-22/h1-19H,(H,30,31) # SMILES : O=c1c2c(Nc3ccccc3)c3ccccc3nc2n(c(=O)n1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MEQKUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.01781248 23.62138629 15.70287933 C 32.30590213 23.53092580 14.32524980 C 34.10577389 22.07367739 19.23130149 C 33.45520030 21.93859332 20.46542941 C 33.98886626 24.23469070 21.01472693 C 34.64710372 24.36585357 19.78927528 H 32.39511920 22.85049082 17.65499470 H 31.30147129 24.35841480 16.06387243 H 31.82665704 24.21517392 13.62478197 H 32.98572470 20.98762427 20.71705650 H 35.12374449 25.30935544 19.52357655 C 33.40234613 23.01362321 21.35121728 H 32.89200713 22.89621436 22.30701036 H 33.94057672 25.07629570 21.70466957 C 36.15666200 18.59516269 10.21903842 H 34.31557509 17.46585861 10.24596314 H 36.25544052 18.55880013 9.13434615 O 37.03921767 16.81355500 14.59198191 O 35.48322830 18.67046213 18.47648467 N 35.77935891 18.72497874 14.42505070 N 36.26777924 17.76897820 16.53463934 C 35.05440503 19.76563390 15.01852389 C 36.40987135 17.70449893 15.13325921 C 35.55577978 18.74795052 17.23759798 C 34.93833672 19.79067388 16.43723946 C 35.90603519 18.68578912 12.98500837 C 34.94072850 18.02535310 12.22913578 C 35.06803918 17.98188628 10.84168557 C 37.12041450 19.25210047 10.98603386 C 36.99682837 19.29871639 12.37374790 C 36.90287116 16.71582401 17.29489153 C 38.20622744 16.89149208 17.75363724 C 38.81643409 15.87651989 18.48915032 C 38.12328872 14.69597407 18.76152733 C 36.81726540 14.52972633 18.29758971 C 36.20254879 15.54173739 17.56191857 H 34.09708288 17.55308055 12.73053355 H 37.97274192 19.72939650 10.50323724 H 37.73963926 19.80736102 12.98662833 H 38.73363535 17.81810576 17.53109579 H 39.83644551 16.00845396 18.84885998 H 38.60234898 13.90326070 19.33567861 H 36.27425344 13.60874286 18.50774806 H 35.18493746 15.42695803 17.19105730 N 34.55022858 20.66272653 14.20073554 N 34.19465101 20.93867680 18.39366163 C 34.23924307 20.87311094 17.03525480 C 33.56309271 21.79590380 16.15706782 C 33.16861698 22.56146369 13.85974902 C 33.79056763 21.65196762 14.75087265 C 34.71880928 23.29306171 18.90462404 H 34.60244544 20.08113378 18.81815393 H 33.38119441 22.44108179 12.79836552 H 35.25002567 23.39508328 17.95940537 NAME = C10H11Br3O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11Br3O2/c11-7-3-1-2-4-8(12)10(9(7)13)14-5-6-15-10/h1-4,7-9H,5-6H2/b3-1-,4-2-/t7-,8-,9-/m1/s1 # SMILES : Br[C@@H]1C=CC=C[C@H](C2([C@@H]1Br)OCCO2)Br # Smarts: Unknown # Reference code: WAMBIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.11961558 30.56538179 31.52073394 Br 17.28337311 27.36846303 28.59927171 Br 17.98673736 33.12815722 32.35399112 Br 19.12792523 30.71085084 28.31565462 O 18.40890496 29.60997301 32.28759246 O 19.88174446 31.03586285 31.26452302 C 17.44686629 31.57360948 31.24582932 C 18.57448155 30.50487413 31.18826384 C 18.48975706 29.66914978 29.86470077 C 17.10610345 29.07393826 29.62122859 C 16.08268547 29.91734896 28.92665854 C 15.12416546 30.60911940 29.57448310 C 15.07511126 30.75024782 31.02239072 C 16.13489732 31.09232547 31.78260585 C 19.71730528 29.32833490 32.80795561 C 20.46630685 30.61601521 32.50820466 H 17.33655360 31.99740746 30.24141755 H 19.22910494 28.86947469 29.96964796 H 16.73127150 28.73918621 30.59671359 H 16.09596962 29.89708574 27.83737224 H 16.03742612 31.09548261 32.86799560 H 19.60902825 29.10860780 33.87617454 H 20.16327882 28.45819962 32.29741400 H 21.54119722 30.47953488 32.34109919 H 20.29860443 31.37992101 33.28347238 NAME = C10H14O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H14O2/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7,11H,5-6H2,1-2H3 # SMILES : Cc1ccc(cc1OCCO)C # Smarts: Unknown # Reference code: MEWGOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.36792547 26.29452094 32.46382926 C 32.20843554 26.48835443 34.61021478 C 31.12719680 26.51589680 35.48746768 C 31.20495828 25.98318187 36.77846991 C 32.38810158 25.39914214 37.23010772 C 32.49820582 24.81432109 38.61431243 H 30.19265220 26.96704170 35.14892392 H 30.33490850 26.02337658 37.43471837 H 31.56146515 24.93410063 39.17208256 H 32.73195284 23.74005759 38.57865573 H 33.29781538 25.29915607 39.19339261 H 31.12472413 27.44451507 33.01867491 H 32.85156864 27.87205502 33.07739081 O 34.43835597 25.90265801 34.17480070 O 36.20003456 24.42170170 32.38177866 C 36.61665356 25.35770723 33.37671852 H 36.68873814 24.60506818 31.56643743 H 37.63294100 25.12272795 33.74447004 H 36.62174811 26.38908744 32.98386541 C 33.40492452 25.89719277 35.07356315 C 33.49067889 25.36230435 36.36113710 C 35.66532407 25.28224388 34.54897020 H 34.41743110 24.90746297 36.70834293 H 36.11068046 25.80179781 35.41617468 H 35.49635943 24.22604046 34.82068001 NAME = C34H28P2S2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C34H28P2S2/c37-35(28-17-5-1-6-18-28,29-19-7-2-8-20-29)32-25-13-15-27-16-14-26-33(34(27)32)36(38,30-21-9-3-10-22-30)31-23-11-4-12-24-31/h1-26,35-36H # SMILES : [S]P(c1cccc2c1c(ccc2)P(c1ccccc1)(c1ccccc1)[S])(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MEXLOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.37897107 28.61430026 25.89488116 C 21.29014491 29.61545237 25.80435934 H 21.86510937 28.69010425 25.77755836 H 23.04081281 30.88986015 25.75625663 P 22.10943216 33.60188373 25.60727638 S 19.02890638 33.62708240 28.74212395 C 21.16414228 35.06929665 26.23933623 C 20.49811777 35.80412754 25.26666003 H 20.22884924 35.32686041 24.32633494 C 20.25986197 37.18647871 25.39944010 H 19.71568380 37.71970490 24.62103226 C 20.84890674 37.85855189 26.44206277 H 20.82773891 38.94807888 26.49118634 C 20.95162574 33.82365794 31.19025956 C 20.05289681 34.73172474 31.76861273 H 19.34759099 35.26064883 31.12718221 C 21.17616540 33.31470069 21.57376940 H 20.49005699 32.75032468 20.94206107 C 21.16519067 33.11211035 22.95618397 H 20.47099376 32.39337182 23.38892696 C 21.21642834 32.03044280 25.83278217 C 19.81957891 31.99091684 25.90350999 H 19.25005959 32.91622891 25.96327228 C 19.16257315 30.76036589 25.93004948 H 18.07569109 30.73203975 26.00390729 C 21.95237714 30.84040187 25.78840541 C 20.05071120 34.93637500 33.14563660 H 19.34895463 35.64529233 33.58526470 C 20.93723550 34.22832210 33.96250058 H 20.92939950 34.38369597 35.04143637 C 23.10442750 29.57430576 29.09344810 H 23.62088645 28.61430019 29.07270022 C 21.70971278 29.61545240 29.16322217 H 21.13474832 28.69010428 29.19002314 H 19.95904487 30.88986017 29.21132479 P 20.89042553 33.60188374 29.36030501 S 23.97095131 33.62708236 26.22545744 C 21.83571541 35.06929667 28.72824517 C 22.50173990 35.80412756 29.70092138 H 22.77100843 35.32686045 30.64124647 C 22.73999568 37.18647874 29.56814129 H 23.28417383 37.71970495 30.34654913 C 22.15095091 37.85855190 28.52551861 H 22.17211874 38.94807889 28.47639504 C 21.49992883 37.14745031 27.48379069 C 21.49992884 35.71064729 27.48379070 C 22.04823196 33.82365795 23.77732184 C 22.94696082 34.73172487 23.19896873 H 23.65226643 35.26064914 23.84039933 C 22.94914652 34.93637497 21.82194486 H 23.65090299 35.64529228 21.38231656 C 22.06262226 34.22832196 21.00508089 H 22.07045845 34.38369593 19.92614512 C 21.78342934 32.03044281 29.13479924 C 23.18027878 31.99091684 29.06407146 H 23.74979810 32.91622890 29.00430915 C 23.83728455 30.76036589 29.03753203 H 24.92416661 30.73203975 28.96367421 C 21.04748054 30.84040188 29.17917604 C 21.82369229 33.31470077 33.39381203 H 22.50980041 32.75032423 34.02552021 C 21.83466703 33.11211040 32.01139746 H 22.52886399 32.39337183 31.57865462 NAME = C11H17N3O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H17N3O2/c1-14-7-3-2-4-8(14)6-11(5-7)9(15)12-10(16)13-11/h7-8H,2-6H2,1H3,(H2,12,13,15,16)/t7-,8+,11+ # SMILES : CN1[C@@H]2CCC[C@H]1C[C@]1(C2)NC(=O)NC1=O # Smarts: Unknown # Reference code: MGSHYD10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.67871677 26.81216957 25.87409497 C 23.19265416 26.90840395 26.29844411 C 22.77229550 26.04290906 27.51874113 C 23.57888882 24.71745353 27.60065036 C 25.03685402 24.76991269 27.08111170 N 25.14020834 25.42234863 25.76967289 C 25.69126487 27.58699287 26.73563977 C 24.55526903 24.66888582 24.66839859 C 21.26925272 25.68158732 27.35535593 O 20.78096585 25.04070726 26.44339978 H 24.73158759 27.24224422 24.86134832 H 22.58534023 26.56550411 25.44857118 H 22.90554385 27.95183303 26.49113227 H 23.03669042 23.98497565 26.98569412 H 25.34501550 23.72181512 26.94024601 H 25.35840827 28.62766603 26.86588162 H 24.76753023 25.19296946 23.72621389 H 23.46040411 24.50791408 24.72544579 C 25.98081678 26.94297653 28.09844120 N 22.72428187 26.78301785 28.77831228 C 21.47625428 26.91819954 29.31727993 N 20.61516189 26.22539393 28.43228388 O 21.13724812 27.49665794 30.33324765 H 23.54395664 24.34964636 28.63574167 H 25.22157483 27.23942963 28.83561227 H 23.51512217 27.23919026 29.21229804 H 19.61702139 26.15483337 28.59540528 H 26.62572699 27.62021432 26.15656935 H 27.06247774 25.14242833 27.61258656 C 26.07567776 25.41365949 28.01550400 H 26.91899699 27.34813026 28.50365104 H 26.00657844 24.97043626 29.02017462 NAME = C20H28O6(2):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H28O6/c1-15(2)11(21)13-19(25-17(15,5)23-13)7-9-20(10-8-19)14-12(22)16(3,4)18(6,24-14)26-20/h13-14H,7-10H2,1-6H3/t13-,14+,17-,18+,19-,20+ # SMILES : O=C1[C@@H]2O[C@](C1(C)C)(O[C@@]12CC[C@]2(CC1)O[C@]1(O[C@@H]2C(=O)C1(C)C)C)C # Smarts: Unknown # Reference code: MIBHAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.56149320 21.32541523 19.33883439 C 22.40921953 22.07340945 18.44865455 H 21.83312528 21.57004542 19.23522015 H 22.57643494 21.33352966 17.65257223 C 22.95852601 22.44669164 21.31884293 C 23.78344824 22.50221845 18.96671620 C 25.02577058 21.54570646 20.68839042 H 22.72520490 22.36072411 13.04829664 C 23.85404767 21.23865715 21.68404091 C 19.97090903 22.30072845 14.59805103 H 20.45658243 21.76623524 15.42183352 H 20.12308088 21.71901705 13.67798186 H 18.89163485 22.34490924 14.79481099 C 24.28464327 21.37962177 23.15572642 H 24.85679038 22.29973028 23.32703025 H 24.89662841 20.52046257 23.46252225 C 23.14224025 19.90438332 21.45895925 H 22.20156236 19.87947606 22.02478812 H 23.76962090 19.07300164 21.81010565 H 22.91972327 19.73884726 20.39927435 H 23.39392763 21.40639927 23.79702265 O 22.57319032 23.10145854 15.63967766 O 22.28920782 25.20363122 14.82643966 O 25.13250725 22.97775107 20.78729752 C 21.59783698 23.24782686 17.88795675 H 20.63622052 22.87857880 17.51017069 H 21.35427788 23.96329896 18.68987956 O 19.15183613 24.83690140 16.15993651 C 20.23070780 24.60761849 15.66001259 C 23.79534832 23.26011406 20.33101627 H 23.59667723 24.33415319 20.30673629 C 24.54377485 23.27968461 17.88400910 H 25.49741313 23.63491056 18.29668040 H 24.78425967 22.56833871 17.08065149 C 21.60003281 25.14227230 16.09169589 H 21.60083797 26.10749457 16.60408596 C 22.36497007 23.98416691 16.78816785 C 20.53180715 23.71359210 14.43273934 C 23.73057973 24.44633305 17.31525968 H 24.28304334 24.93555642 16.50287747 H 23.56112835 25.21062041 18.09196345 C 22.09414634 23.82048334 14.48105933 C 22.89166894 23.42170113 13.27064926 H 23.95793062 23.57502063 13.47166814 H 22.60173758 24.01522024 12.39690414 C 19.93754418 24.38718435 13.18223026 H 18.85476748 24.51202710 13.31360713 H 20.10089263 23.76320228 12.29298171 H 20.37618810 25.37681634 13.00475382 C 26.35076741 20.86422459 20.88863645 H 27.05302040 21.20402234 20.11916871 H 26.22831205 19.77819858 20.79722013 H 26.76301082 21.09123990 21.87774549 NAME = C19H32O3:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C19H32O3/c1-18(2,3)16(21)15(17(22)19(4,5)6)14(20)12-11-13-9-7-8-10-13/h13,15H,7-12H2,1-6H3 # SMILES : O=C(C(C(=O)C(C)(C)C)C(=O)C(C)(C)C)CCC1CCCC1 # Smarts: Unknown # Reference code: MICRAT03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 25, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.53011655 22.83957935 29.12483596 H 39.56406258 23.85208051 28.70369496 H 38.52348811 22.43652856 28.96436400 H 39.71670600 22.90096830 30.20614696 O 40.14356541 22.17946055 23.74406760 O 40.41882209 24.44885887 26.18460748 C 40.82754317 21.55668011 24.53121697 C 40.19409060 21.79317447 26.97164623 C 41.39802637 20.16163466 24.19289117 C 41.27953074 23.72240435 25.73107578 C 41.21302499 22.18736579 25.88488659 H 42.21109171 21.83506882 26.18402652 C 42.49666411 24.23532329 24.98547016 H 43.37349604 24.00877328 25.62140483 H 42.63098267 23.61580747 24.08471988 H 42.78487807 21.87373122 28.28861185 C 41.44692084 19.22196961 25.41030117 H 41.85134739 18.24798782 25.10156734 H 42.09939182 19.59893209 26.21002822 H 40.44813178 19.05481839 25.83159535 C 42.83562134 20.41521002 23.67428525 H 42.82720032 21.06564925 22.78964897 H 43.47722427 20.87950970 24.43705052 H 43.29812621 19.45919152 23.39155404 C 40.54782976 19.53155653 23.08109352 H 40.49115335 20.18602070 22.20420054 H 40.98300396 18.57011763 22.77591659 H 39.52211673 19.35174121 23.42819311 H 41.25626446 19.83954758 28.62025511 C 40.58850098 21.93140965 28.46418063 C 41.99055973 22.51003333 28.70465638 H 42.17357144 22.57962502 29.78587440 H 42.10042489 23.52326417 28.29610287 C 40.50822950 20.51077289 29.06558500 H 39.51526403 20.07665667 28.89973103 H 40.69680198 20.55388998 30.14728706 C 43.71168653 26.22639171 23.94562612 H 44.57561905 26.02536859 24.60672072 C 42.44662349 25.72001762 24.63959187 H 41.57412271 25.90606099 23.99287166 H 42.26654968 26.29656281 25.55902356 C 43.70250218 27.73404155 23.64433756 H 43.80761408 28.35048740 24.54783796 H 42.74304635 28.00677011 23.17283028 C 43.99906619 25.59007455 22.56357853 H 43.04580739 25.35019008 22.06723419 C 44.85414365 27.91107079 22.64845484 H 44.79249911 28.84722453 22.07840364 H 45.81098440 27.93117434 23.19263804 C 44.77930375 26.65656329 21.74561724 H 44.24682628 26.88429268 20.81244329 H 45.77860934 26.30666177 21.45652950 H 44.55429477 24.64652745 22.64950863 NAME = C10H16SSi2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H16SSi2/c1-12(2)9-5-7-11-8-6-10-13(12,3)4/h7-8H2,1-4H3 # SMILES : C[Si]1(C)C#CCSCC#C[Si]1(C)C # Smarts: Unknown # Reference code: MIMGOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 32.86223870 19.78750353 28.06888955 S 32.85944603 18.87009272 33.25542735 C 32.68917065 17.60274396 31.92612643 H 33.52242651 16.88824659 32.00611617 H 31.77292107 17.06392293 32.21133193 C 32.59398947 18.14647582 30.58921034 C 32.56470697 18.66316246 29.48171138 C 31.24870641 20.60885600 27.53763650 H 30.78839342 21.14567912 28.37694297 H 30.53235399 19.85932358 27.17442547 H 31.43154396 21.33048065 26.72939315 C 33.61336228 18.83712871 26.62155875 H 32.91560440 18.07188492 26.25484441 C 33.63743444 23.14258263 28.85951498 H 32.70971983 23.17776163 29.44484165 H 34.33204010 23.88776922 29.27072454 H 33.39996275 23.42703199 27.82504001 Si 34.40085848 21.41787761 28.91288162 C 34.69933448 20.91281676 30.64621041 C 34.65616212 20.31690261 31.71269343 C 34.54293094 19.55236497 32.93526909 H 34.73236631 20.17529701 33.82253633 H 35.27171858 18.72799299 32.95755185 H 34.54471903 18.33864601 26.91937582 C 36.01427558 21.39212983 27.93389113 H 36.48028999 20.39907801 27.96987942 H 36.72768648 22.12198667 28.34041665 H 35.82809204 21.64328179 26.88042387 NAME = C27H28N2O:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C27H28N2O/c1-19(23-17-9-13-21-11-5-7-15-25(21)23)28(3)27(30)29(4)20(2)24-18-10-14-22-12-6-8-16-26(22)24/h5-20H,1-4H3/t19-,20+ # SMILES : O=C(N([C@H](c1cccc2c1cccc2)C)C)N([C@@H](c1cccc2c1cccc2)C)C # Smarts: Unknown # Reference code: MIMRAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.76050724 27.18226436 30.67763259 C 34.48728068 34.19062066 30.17074473 H 34.35132513 33.83997209 29.14723542 C 36.66444066 32.65417669 28.84371658 H 36.18471968 33.39360847 28.18871901 C 37.97074789 32.21875144 28.17040339 H 37.74615354 31.87042187 27.15448658 H 38.67823273 33.05497249 28.09369915 H 38.46667628 31.39625971 28.70420818 N 35.71122874 31.52013858 28.87391664 C 35.79955491 30.56979979 29.97335470 H 36.57804770 29.80378407 29.82599260 C 34.66851068 31.53072652 27.96186856 O 34.31580258 32.56643486 27.37448098 N 33.99282137 30.33513562 27.76968015 C 32.58482613 30.42204863 27.33199916 H 32.31139904 31.47210700 27.49789503 C 32.42037375 30.17499283 25.83023014 H 33.02131863 30.91480389 25.28856563 H 32.74529219 29.17401734 25.51533561 H 31.37100547 30.29576504 25.53085741 C 31.73761203 29.54838777 28.24951835 C 31.16898558 28.36997953 27.80505626 H 31.28272111 28.07773462 26.76181937 C 30.44639877 27.51718981 28.66996013 C 30.30420235 27.84059287 29.99843898 H 32.61947821 31.83550685 29.53385894 C 31.57794061 29.92084514 29.62714291 C 34.62899416 29.02967700 27.76345223 H 35.71669637 29.14880846 27.74621051 H 34.35179077 28.40511118 28.62761246 H 34.34428987 28.48363808 26.85236389 C 35.72675979 33.97813724 30.83241565 C 35.87491999 34.48656051 32.16904654 C 37.10926419 34.32250838 32.84833330 C 38.15924127 33.68167373 32.23518032 C 38.00814244 33.15922437 30.93117177 C 36.82546436 33.28112241 30.22463629 H 34.83462389 30.07474486 30.11120474 H 36.02865659 31.11027404 30.90025667 C 30.86303188 29.04050938 30.50981937 C 30.72797384 29.38658097 31.87963238 H 30.18314931 28.70610448 32.53611312 C 31.26971727 30.55169277 32.37602306 H 31.16352768 30.80101880 33.43180423 C 31.95589473 31.43130931 31.51017824 H 32.37603394 32.36087594 31.89417251 C 32.09907008 31.12596751 30.17293770 H 39.11061691 33.56147525 32.75344785 H 38.85146113 32.63512820 30.48421400 C 33.44848818 34.84588264 30.79954271 H 32.50874730 34.99540755 30.26730117 C 33.58973863 35.32485228 32.12063586 H 32.75953919 35.83818738 32.60609424 C 34.78345992 35.15161982 32.78581307 H 34.91138722 35.52945950 33.80151051 H 37.21020966 34.71679275 33.86060555 NAME = C18H22N2O8S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C18H22N2O8S/c1-9(21)26-13-8-25-17(16(28-11(3)23)15(13)27-10(2)22)18(20-24)29-14-7-5-4-6-12(14)19/h4-7,13,15-17,24H,8,19H2,1-3H3/b20-18-/t13-,15+,16-,17-/m1/s1 # SMILES : O/N=C(/[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)\Sc1ccccc1N # Smarts: Unknown # Reference code: MIMXAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.93231023 25.60646320 31.66963138 C 39.00711053 25.51901841 37.76265925 N 38.76002207 24.43494692 37.12032346 O 38.28457079 23.41817044 37.96292494 C 40.14057210 26.34356569 35.62935553 H 39.47459656 25.71023834 35.03045241 O 41.35079118 25.61982119 35.93429281 C 41.67893960 24.55630121 35.14198965 C 42.99383783 23.97946086 35.59079389 H 43.79652788 24.65917858 35.27114679 H 43.14347926 22.99990456 35.12945547 H 43.03875518 23.90533460 36.68329012 S 38.70665936 25.66589870 39.51329194 N 41.60434816 26.40049967 40.05519182 H 42.48478144 26.47815535 40.54868959 H 41.18814206 25.47302172 40.05042344 H 38.14551704 22.68529902 37.34104745 C 40.51435896 27.62063673 34.86179685 O 40.78472376 27.28969635 33.48122471 C 42.09052200 27.16480472 33.09759069 O 43.03956484 27.38206068 33.82105281 C 42.15912588 26.68231276 31.67521078 H 43.16494535 26.84250440 31.27818942 H 41.40913696 27.17974247 31.05012903 C 39.38960533 28.64672956 34.86115947 H 38.59093500 28.34086209 34.17218725 O 39.96048437 29.89149946 34.39410799 C 39.15286371 30.68671472 33.62800627 O 37.99733740 30.42923460 33.36924839 C 39.91554630 31.89345705 33.14959258 H 40.58054162 31.59390577 32.32756827 H 40.54481185 32.30430996 33.94712008 H 39.21449858 32.64770369 32.78285175 C 39.49934942 26.70695185 36.97746552 H 40.26147368 27.23097805 37.58438025 H 41.42533862 28.05209027 35.30340735 C 38.80681633 28.83332805 36.26409036 H 39.55143647 29.29894918 36.93698326 H 37.91876702 29.47436616 36.22197491 O 38.38160481 27.57629142 36.77489563 C 39.34420124 27.28596561 39.87262884 C 40.72149295 27.45366935 40.16818849 C 41.17239335 28.74659869 40.50172739 H 42.22996346 28.89745208 40.72406378 C 40.29366525 29.82183332 40.53839980 H 40.67424191 30.80960476 40.79915293 C 38.93563326 29.65013963 40.24726484 H 38.24908414 30.49451725 40.27817920 C 38.47208700 28.37953212 39.91933804 H 37.42320339 28.21379802 39.67824756 NAME = C21H30O2:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C21H30O2/c1-13-14-7-11-21(4)18(19(14,2)10-8-16(13)22)6-5-15-17(23)9-12-20(15,21)3/h6,13-15H,5,7-12H2,1-4H3/t13-,14-,15+,19-,20-,21-/m1/s1 # SMILES : O=C1CC[C@@]2([C@@H]([C@H]1C)CC[C@@]1(C2=CC[C@@H]2[C@@]1(C)CCC2=O)C)C # Smarts: Unknown # Reference code: MNANDO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.50068916 46.35171383 29.05328362 C 21.46804931 45.91243775 31.99934393 C 22.35114732 47.12152490 32.38758205 C 24.31196786 45.71567340 31.66592168 C 25.71480411 45.42620759 31.22843999 C 26.67075273 46.61711541 31.33830438 C 27.33047148 47.05185611 30.03119001 C 22.39902244 47.22270123 33.93384636 C 19.98036532 46.09195534 32.33905238 C 19.42689952 47.36979086 31.74881695 C 23.78740263 46.93605739 31.85750204 H 21.56734668 45.73719622 30.91707390 H 23.70456709 44.82924072 31.85103075 H 25.72846265 45.06719212 30.18339310 H 26.09264514 44.57711577 31.81731842 H 27.54498516 46.31092291 31.94511761 H 21.82649163 45.00163884 32.49844804 H 21.40453947 47.38372374 34.37149385 H 22.80031878 46.28797299 34.34728236 H 27.22867277 47.45400008 33.81418579 H 25.50124719 47.07177794 33.93146789 H 19.38463144 45.24971770 31.96653699 H 19.84325482 46.13213807 33.43264407 O 18.41952219 47.38548716 31.06078531 H 27.39985338 49.05882572 29.28819305 H 23.52048715 48.55915930 29.68607386 H 25.10335269 49.33470845 29.71780332 C 26.13061181 47.90972561 31.99889499 C 27.14175182 48.99720495 31.49594447 C 27.75196375 48.51063415 30.17172288 C 19.64669577 49.85164871 31.35490900 C 24.55989008 48.42408603 30.00497169 C 26.22309837 47.79463920 33.53027995 C 20.23672955 48.62861506 32.05654053 C 21.73882878 48.39217433 31.72431746 C 22.56838963 49.66522441 31.99350749 C 24.06696939 49.42006025 32.24526877 C 24.63780638 48.17650593 31.53454114 H 24.63088801 50.31031235 31.93125280 H 26.66774446 49.98169625 31.39984076 H 27.92840238 49.11344628 32.25394976 H 28.84960342 48.56869529 30.15025118 H 18.56523628 49.90422041 31.52449063 H 19.79901752 49.79344904 30.26814441 H 20.09873993 50.78268937 31.71634245 H 23.04128530 48.03738895 34.28452246 H 26.05800591 48.75757371 34.03110028 H 20.16047134 48.77508144 33.15123888 H 21.76738280 48.19162269 30.63892381 H 22.43749936 50.35487719 31.14909516 H 22.15526475 50.18854953 32.86969597 H 24.23650381 49.33245344 33.32365416 NAME = C20H28O5:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H28O5/c1-19-9-8-13-17(12(19)6-7-15(19)22)14(21)10-11-4-3-5-16(23)20(11,13)18(24)25-2/h11-13,15,17,22H,3-10H2,1-2H3/t11-,12-,13-,15+,17-,19+,20+/m0/s1 # SMILES : COC(=O)[C@@]12[C@@H](CCCC1=O)CC(=O)[C@@H]1[C@@H]2CC[C@@]2([C@H]1CC[C@H]2O)C # Smarts: Unknown # Reference code: MOBNUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.59954033 25.81972181 20.19618587 H 14.74836120 25.12702608 20.07829027 H 16.50208882 25.20846771 20.31511054 C 15.67838123 26.74735055 18.97267752 H 16.61103181 27.33152085 19.02690785 H 15.74155073 26.14497918 18.05572733 C 14.48360588 27.69865483 18.90968501 H 13.55870637 27.13420188 18.71096607 C 11.68253791 27.85309538 21.44273992 C 12.89294945 26.87769324 21.50018138 H 12.86167979 26.29179797 20.56515681 C 14.25843999 27.64165971 21.47947339 C 12.74109209 25.87053677 22.64686241 H 13.58325210 25.16302963 22.63774138 H 12.79690979 26.39305409 23.60946909 C 11.43485473 25.09283836 22.51657982 H 11.47954889 24.46378264 21.61014493 H 11.32581541 24.40048923 23.36553026 C 10.18104845 25.97444857 22.43681718 C 10.31002794 27.15413606 21.43911849 H 10.12775139 26.80340388 20.41281648 C 9.19238448 28.14480723 21.87541686 H 8.29172379 27.99565297 21.26723126 C 8.91296047 27.85502018 23.37057625 H 7.87545504 27.51859762 23.52200838 C 9.87840890 26.72133276 23.77052917 H 10.81582058 27.15520772 24.14789358 C 8.99003936 25.08617912 22.03697635 H 8.86659227 24.25170673 22.74246860 H 9.16177791 24.64991129 21.04342164 H 8.03977595 25.63615091 21.99015680 O 16.07507062 26.38654316 22.47630957 O 9.43172293 25.90236799 24.84943684 H 8.53976403 25.58653014 24.63315911 H 14.59687683 28.38942262 18.06114142 C 14.35696456 28.52973200 20.19340238 H 15.27407508 29.12885255 20.28605515 C 13.16109342 29.50223090 20.14342967 H 13.22163228 30.19823133 20.99635412 H 13.17575914 30.09598847 19.22077018 C 11.84194606 28.75674784 20.22097135 H 11.76761569 28.50445148 22.32957938 H 9.49845316 29.18431190 21.70602033 H 9.04640360 28.73534566 24.01083612 C 14.45482571 28.52689030 22.72353947 H 15.09848450 30.77852620 23.98291820 O 11.00420821 28.84516274 19.33823243 O 13.72959005 28.58053916 23.69547328 O 15.57279905 29.27955719 22.59455575 C 15.90920309 30.07870106 23.74592780 H 16.09294533 29.43283697 24.61293703 H 16.81820181 30.61894976 23.46851790 NAME = C28H31Cl4N5P3:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C28H31Cl4N5P3/c29-38(30)33-39(31,36(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26)35-40(32,34-38)37(23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20,38-40H,21-24H2 # SMILES : ClP1(Cl)[N][P@](Cl)([N][P@]([N]1)(Cl)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: MOCBIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 162, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.64257172 34.61994225 44.09978527 H 31.76834060 31.83961513 41.14737154 H 31.71985359 31.49561857 43.61254708 H 33.16998688 32.88572238 45.08370895 C 34.00975414 34.01262964 43.45130789 C 34.03940395 34.21958016 42.06531341 C 33.22765363 33.42628932 41.24630620 C 32.39450321 32.45072441 41.79766295 C 33.18042925 33.03872925 44.00452287 C 32.36796910 32.25716653 43.17899509 H 35.58744595 38.17486484 36.93011949 H 34.18677955 36.75435977 35.43955221 C 34.76961691 37.58694272 37.34697469 C 33.98213566 36.79173986 36.50942895 C 32.93488479 36.04510915 37.04892042 H 32.31786952 35.42046356 36.40286501 H 35.90094725 35.30954493 41.95324292 H 36.15922226 36.62184784 45.88052298 H 35.12650421 38.25538896 39.36872219 H 32.82297288 37.95409531 41.01521923 H 32.36180968 36.24587841 41.00687659 H 35.08436590 35.09137009 40.39644429 H 31.86322403 35.50435795 38.84502144 H 36.20519921 41.91572328 48.19419283 P 36.01709898 40.15117436 42.54110069 Cl 33.20453552 37.64961787 44.13463940 P 34.77100475 37.68809583 42.77375964 Cl 35.33092798 41.82502169 43.48309321 N 36.05901912 37.11798259 43.52618572 N 34.36573942 36.65709498 41.55564840 C 33.17215178 36.94663340 40.74830432 C 32.68004727 36.09173631 38.42152481 N 34.79514314 39.19397540 42.20570044 C 33.46220813 36.88640822 39.26468871 C 34.92052001 35.29240753 41.46530967 C 34.51179884 37.63496015 38.71555459 H 40.44084323 32.71663988 46.97555761 H 39.03724391 32.89026105 44.92632036 H 37.50879185 34.81820364 44.62442878 H 40.28847692 34.47543075 48.73095459 C 39.68304917 34.55004145 47.82744900 C 38.98141437 33.66251336 45.69357053 C 38.12055232 34.74545584 45.52459567 C 39.76768072 33.56376568 46.84439041 H 36.90750074 37.40902205 47.27939738 H 39.64505565 38.06018282 46.18274376 H 39.16623882 39.40637082 45.13873432 H 40.05764569 38.78567184 48.36840537 H 36.77795885 40.53877048 46.20946026 H 38.74396094 36.39995790 48.42905179 H 37.55799020 41.72975660 50.27699511 P 37.30968946 38.06464521 43.82788005 Cl 36.67356940 40.94747315 40.78290021 Cl 38.92987866 37.25957576 42.81790761 N 37.66422921 37.98889724 45.43494960 N 37.25662725 39.60723932 43.37090171 C 37.11727002 36.93349895 46.31010664 C 38.45796112 39.57446254 47.15930292 C 38.81601313 38.74626858 45.94483388 C 38.03258357 35.74515215 46.50313285 C 38.81826343 35.63289196 47.65605187 C 37.37193936 40.45901177 47.12050106 C 39.21263856 39.47574387 48.33188315 C 38.89477805 40.24998360 49.45020521 H 39.49099767 40.16246653 50.35857979 C 37.05120446 41.22959680 48.23632685 C 37.81152050 41.12736310 49.40478108 NAME = C26H27Cl3N4P3:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C26H27Cl3N4P3/c27-35(28)30-34(25-17-9-3-10-18-25,26-19-11-4-12-20-26)31-36(29,32-35)33(21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20,34-36H,21-22H2 # SMILES : ClP1(Cl)[N][P@@](Cl)([N]P([N]1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: MOCBOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 121, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.34311671 39.09125647 26.77955489 H 19.65716130 34.31560317 26.31271925 H 16.79385096 37.47997642 25.69130079 H 17.45265685 35.09428891 25.44116108 C 20.24074132 36.27048606 27.00334368 C 18.13365757 35.80318833 25.91214703 C 19.36870522 35.36348482 26.39039431 C 18.63601706 38.04861649 26.65978869 C 17.76577086 37.14184680 26.05010846 H 18.74211912 35.26969269 29.50539089 H 17.75216571 36.03988330 33.48838394 H 16.42938203 35.19284755 28.63654940 H 14.81817687 37.01207462 29.19535119 H 17.87040902 38.96356701 31.52585441 H 15.55291008 38.90307499 30.64203730 H 19.02853192 34.69720164 32.04020953 H 17.50853777 37.24744934 35.64620487 C 18.46859935 37.12993686 30.56096382 C 17.55566939 38.14166896 30.87984417 C 19.89718878 37.23244428 31.05832334 H 19.92073804 37.81395185 31.99376294 H 20.49812939 37.78088453 30.31999968 C 18.04469002 36.06849488 29.75522054 C 16.25148056 38.10619055 30.38576700 C 18.62938886 36.23151316 34.10869127 C 16.73932269 36.02548987 29.26748332 C 15.83877955 37.04578918 29.57657509 N 21.82440059 34.08200983 27.64330004 P 21.80235620 33.24692908 28.98754468 Cl 23.08577104 31.68758203 28.81141368 N 22.08038287 33.94885864 30.38902730 H 22.22842595 35.40909311 24.81558313 H 20.54939287 38.32113014 27.61680525 H 25.91544913 37.53962540 24.18953339 H 24.02608098 36.19083236 23.29543270 C 19.87326024 37.61752490 27.13057921 C 25.17994111 37.51215041 26.21792507 C 23.11081561 36.31406956 26.57428309 C 24.06643736 36.43805888 24.35607743 C 23.05671100 35.99914817 25.20915223 C 25.12791313 37.19519418 24.85988789 H 19.51493445 37.70027038 37.05139600 H 21.75591361 36.92751081 36.28968256 H 21.99155354 35.72312773 34.13532871 H 20.68021576 34.21065070 32.42582566 H 24.19731057 37.31111195 28.14133366 H 26.00738854 38.10283214 26.61072369 P 21.93865031 35.55371665 30.46138453 Cl 23.51535200 36.15387125 31.65372714 P 21.82306155 35.71114576 27.68835580 N 22.06223181 36.41252407 29.12654552 N 20.53636256 35.93298160 31.25658700 C 19.88539764 35.79520137 33.66999891 C 20.01539672 35.07867755 32.34528570 C 20.87503035 36.73661050 35.67651295 C 21.00772071 36.05483997 34.46756808 C 19.61743925 37.16899739 36.10513144 C 24.17245373 37.07335216 27.07813495 C 18.49346577 36.91424575 35.31868606 NAME = C23H37NO6Si:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C23H37NO6Si/c1-16(25)27-21-13-19(24(29-21)14-18-11-9-8-10-12-18)22-20(15-26-17(2)28-22)30-31(6,7)23(3,4)5/h8-12,17,19-22H,13-15H2,1-7H3/t17-,19+,20-,21+,22+/m1/s1 # SMILES : CC(=O)O[C@H]1ON([C@@H](C1)[C@@H]1O[C@H](C)OC[C@H]1O[Si](C(C)(C)C)(C)C)Cc1ccccc1 # Smarts: Unknown # Reference code: MOFFAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.25950314 36.95416812 55.49159606 C 58.14044246 37.93452105 57.46506898 H 57.53385841 38.69371762 56.96006701 C 57.34863668 37.31073475 58.61468075 H 57.77008769 37.43861208 59.61663606 C 56.20678604 35.75128748 56.25785317 H 55.77460305 36.76912185 56.23925766 H 55.52170998 35.12306599 56.84499442 C 56.32209814 35.22039561 54.84818190 C 57.04103400 34.04908685 54.57160218 H 57.55922859 33.54376438 55.38608162 C 57.09594396 33.54320547 53.27367439 H 57.66039560 32.63246628 53.07224991 C 56.42907438 34.19516083 52.23341259 H 56.47306508 33.79765307 51.21958581 C 55.71734068 35.36479310 52.49809514 H 55.20458131 35.88792008 51.69083921 C 55.67420786 35.87720423 53.79598364 H 55.12356154 36.79778311 53.99874035 H 57.98150193 37.44151655 52.01140268 H 58.08613670 38.95950163 54.00707951 C 55.35396743 37.92974344 59.81279530 C 53.95228221 38.44964301 59.62322134 H 53.50665744 38.66786694 60.59720144 H 53.35069788 37.68332804 59.11468493 H 53.94759506 39.34376747 58.98868645 N 57.50468976 35.67550570 56.95685997 O 57.29236837 35.92057141 58.37436396 O 56.01249872 37.90126587 58.61183678 O 55.83750481 37.57894682 60.86647787 C 60.01687484 38.78633056 50.70880048 H 60.92674108 39.39948812 50.63306191 H 59.17621363 39.45729355 50.93800235 H 59.82821056 38.36164094 49.70883116 H 58.68393421 36.34294720 50.81570738 H 61.15282248 36.28277807 50.37503784 H 59.05377996 38.40987874 57.83738287 C 59.89701583 36.24030686 56.63126849 H 59.92865112 35.22951448 56.18047394 C 60.88242275 37.13450308 55.86014242 H 60.80278585 38.16727585 56.24858885 C 62.30644548 36.62667007 56.11818658 H 62.42158428 35.64311888 55.62198853 H 63.05198528 37.31442583 55.69994686 C 61.62146713 35.67464617 58.14615993 H 61.67069228 34.67470482 57.66006888 C 60.15908805 37.65704181 51.74656107 C 58.86409246 36.82543296 51.79074301 H 58.90859773 36.03050720 52.54665966 C 61.33879710 36.74490404 51.35891033 H 61.48040163 35.93373363 52.08584787 H 62.28499784 37.29996162 51.28308440 C 59.04488783 39.49402611 54.04000505 H 59.20310812 39.84259523 55.07028624 H 58.95701380 40.38628596 53.40469983 C 62.06237239 39.41048291 53.54476060 H 62.24505170 39.77587565 54.56554589 H 62.00546393 40.29051510 52.88919372 H 62.93240068 38.81437514 53.23951503 C 61.94170490 35.60518323 59.61907204 H 61.88582534 36.60943496 60.05653601 H 62.95266722 35.20837338 59.76560499 H 61.22115830 34.95431999 60.12681041 Si 60.47322202 38.40592378 53.46802253 O 62.57060153 36.52433271 57.51511750 O 60.30223377 36.17396202 58.00086047 O 60.59974216 37.06672012 54.47208254 NAME = C13H14N2O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H14N2O2/c1-9-11(10-7-5-4-6-8-10)12(16-2)15-13(14-9)17-3/h4-8H,1-3H3 # SMILES : COC1=[N]=[C](=NC(=C1c1ccccc1)C)OC # Smarts: Unknown # Reference code: MOFZAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 9.20491180 28.79885000 28.87248400 N 8.89271965 28.79885000 26.49899700 O 7.12035369 28.79885000 27.87651276 O 10.72826986 28.79885000 25.10228078 C 8.46458125 28.79885000 27.76766731 C 10.21033536 28.79885000 26.34528185 C 11.12531624 28.79885000 27.42385226 C 10.54577563 28.79885000 28.69512184 C 6.58031684 28.79885000 29.20651427 H 5.49445475 28.79885000 29.07088143 H 6.89815290 29.69069858 29.76191639 H 6.89815290 27.90700142 29.76191639 C 9.79316083 28.79885000 24.00937157 H 10.41365478 28.79885000 23.10851951 H 9.15437482 29.69049267 24.03968413 H 9.15437482 27.90720733 24.03968413 C 12.59475541 28.79885000 27.20585177 C 13.30262625 27.59264363 27.10851264 C 13.30262625 30.00505637 27.10851264 H 12.75825442 30.94734490 27.17855762 C 11.38453054 28.79885000 29.94102718 H 12.04155146 29.67894514 29.97564370 H 12.04155146 27.91875486 29.97564370 H 10.73446779 28.79885000 30.82101135 H 15.22079191 26.64537422 26.84802020 C 14.68504723 27.59194691 26.92208908 C 14.68504723 30.00575309 26.92208908 H 15.22079191 30.95232578 26.84802020 C 15.38040594 28.79885000 26.82932336 H 16.46057326 28.79885000 26.68385156 NAME = C29H32BrN5S:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C29H32BrN5S/c1-18-16-19(2)25(20(3)17-18)33-26-27(31-23-14-10-22(30)11-15-23)36-28(35(7)34-26)32-24-12-8-21(9-13-24)29(4,5)6/h8-17H,1-7H3,(H,33,34)/b31-27-,32-28- # SMILES : Brc1ccc(cc1)/N=c/1\s/c(=N\c2ccc(cc2)C(C)(C)C)/n(nc1Nc1c(C)cc(cc1C)C)C # Smarts: Unknown # Reference code: MOGYUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.71233554 14.69694775 22.12095781 H 11.23064115 13.73586439 22.09265152 C 10.13307676 15.19955776 20.95075098 C 11.31965109 14.83902402 24.56288450 H 10.58503569 14.57032922 25.33843492 C 10.18095633 14.41593704 19.66526499 H 11.14522531 13.90527706 19.54058492 H 9.39923307 13.64111416 19.64389032 H 10.02419034 15.06361428 18.79360478 N 9.92088874 17.32860021 24.60232165 C 10.00318682 16.64267917 23.36303854 C 9.48246406 16.43353061 21.02047154 H 9.01039874 16.83862051 20.12267237 C 9.39117858 17.16697796 22.20842847 C 8.63533597 18.46425261 22.23854383 H 7.96796548 18.54768489 21.37262225 H 8.03448294 18.55173959 23.15415269 H 9.32448705 19.32146809 22.22911650 H 9.70183788 16.79388753 25.44182518 H 7.76638894 18.55689533 28.57270641 H 7.65326092 18.89181297 31.03806033 H 11.88597279 13.93115389 24.32454497 N 11.77268940 20.37269738 24.18724667 N 11.16388786 19.17932377 23.97343874 N 12.21463104 22.33556041 25.31981798 C 11.78490080 21.12399490 25.33925473 C 10.49848400 18.85319688 26.34161986 C 10.55912474 18.50983528 24.91193922 C 12.30847286 20.98713735 22.97397446 H 13.29592354 21.41387505 23.17989260 H 12.36988102 20.19569484 22.22334403 H 11.65342716 21.79682177 22.62100455 H 10.75289458 24.42512506 26.02862925 H 12.01021038 15.56420765 25.01685298 Br 9.69126840 18.85124678 33.20088721 S 11.22269143 20.37542233 26.86733048 N 9.93008099 18.03671474 27.15833710 C 12.35967834 23.07671914 26.50253337 C 13.37434759 22.78944666 27.43314776 H 14.05303734 21.95743541 27.24289835 C 13.52178571 23.56241443 28.57924159 H 14.32080091 23.30214809 29.27463613 C 12.68073538 24.65364973 28.85418677 C 11.68837650 24.94082740 27.90771652 C 11.53074370 24.17814801 26.75082901 H 13.43417854 23.72668483 31.36301167 H 11.69939062 24.09176015 31.37212233 C 9.90057678 18.26271448 28.54425611 C 8.67166227 18.50547144 29.17632079 C 8.60761395 18.69004708 30.55533782 C 9.77597990 18.60776606 31.31183122 C 11.00380002 18.34186661 30.70816345 H 11.90791704 18.26729786 31.30949774 C 11.06405982 18.17226833 29.32669712 H 12.01924535 17.95649036 28.84881822 H 11.01205308 25.77953188 28.06336071 C 12.87331184 25.47124678 30.13911847 C 11.85600382 26.61796782 30.25977003 H 11.94474286 27.33544647 29.43216834 H 10.82146436 26.24844988 30.28546683 H 12.03169872 27.16948022 31.19354592 C 14.29220554 26.08294001 30.15016187 H 15.07085042 25.30982899 30.11511196 H 14.43874778 26.74368896 29.28489963 H 14.44917109 26.67432415 31.06391434 C 12.70063116 24.54344998 31.36283080 H 12.83030809 25.10967717 32.29656042 NAME = C28H24F7NO3:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C28H24F7NO3/c1-12-19(17-5-3-4-6-18(17)36(12)2)23(26(29,30)27(31,32)28(33,34)35)22-21(24(37)39-25(22)38)20-15-8-13-7-14(10-15)11-16(20)9-13/h3-6,13-16H,7-11H2,1-2H3/b21-20-,23-22-/t13-,14+,15-,16+ # SMILES : O=C1OC(=O)/C(=C\2/[C@@H]3C[C@@H]4C[C@H]2C[C@H](C3)C4)/[C]1[C](C(C(C(F)(F)F)(F)F)(F)F)c1c(C)n(c2c1cccc2)C # Smarts: Unknown # Reference code: MOPLEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.69623033 19.41807367 18.66589386 H 28.20756591 18.71358496 20.21993230 H 28.86965373 20.27720065 21.65013807 F 30.38879233 23.72772451 20.32999149 F 30.72835239 26.00576974 21.63809677 C 31.58157710 20.63188352 18.26717102 C 32.48490705 20.94742675 17.23981643 C 32.19937623 20.54256561 15.94063779 H 32.89329632 20.79123616 15.13822215 C 31.02906582 19.82237089 15.63937715 H 30.82970836 19.52543497 14.61036911 C 30.12509492 19.47620533 16.63946643 H 29.22729507 18.90401781 16.40819226 C 30.42339502 19.87894700 17.94313379 H 28.61522123 17.88709064 18.70196546 C 30.44172693 20.14370731 20.18436559 C 29.93963579 20.03885342 21.58061230 H 30.47234282 20.74341588 22.22618871 H 30.09227714 19.03081465 21.99694227 C 31.58319667 20.79147334 19.70246441 C 33.11466457 20.87177218 21.64699600 C 33.13745372 19.43112553 21.95762150 C 33.44481257 18.36490890 21.16205415 C 33.81804926 18.48307107 19.71105999 H 33.73955908 19.51716114 19.36733787 C 33.55465364 16.94869746 21.66958642 H 33.26402098 16.89214921 22.72143331 C 35.01667135 16.46636952 21.49401975 H 35.68677907 17.08213865 22.11273197 H 35.09624845 15.43281424 21.86553635 C 35.41751140 16.54702357 20.01419263 H 36.46040417 16.21530282 19.89388817 C 35.28462745 18.00326048 19.54718095 H 35.56635255 18.10360019 18.48742193 H 35.95610190 18.65772359 20.12330402 C 32.89203369 17.57370178 18.86715505 H 31.84987148 17.90279383 18.96742534 H 33.15695230 17.68327500 17.80458643 C 33.03007266 16.11985751 19.33923412 H 32.36463667 15.47718026 18.74173155 C 32.62100238 16.05021037 20.81794001 H 32.68570220 15.01857674 21.19743849 H 31.57548451 16.37317139 20.94304413 C 34.48708387 15.64934309 19.17742255 H 34.77898329 15.68627380 18.11602118 H 34.58522113 14.60035853 19.49879686 N 29.74643439 19.60581372 19.12083655 O 33.45565350 20.60192741 23.94393691 O 32.88522903 18.43344853 24.19805824 C 33.11298781 19.34172653 23.43861147 F 33.89090499 23.47611386 20.64994180 F 32.50495699 23.25911571 18.97980611 F 31.29825259 23.35870805 22.29363725 F 32.82174646 25.59411472 22.09505601 F 32.19865386 25.92156157 20.02195380 O 33.97806196 22.64801831 23.15831197 H 33.39557085 21.50445389 17.45258745 C 32.52837756 21.49442223 20.57278255 C 33.58810092 21.54292935 22.90885362 C 32.66225933 22.99643800 20.31879220 C 31.53980613 23.84948733 21.04723695 C 31.84494503 25.38098888 21.20414438 NAME = C26H22O3:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C26H22O3/c1-18(27)28-25(20-12-6-3-7-13-20)26-17-21(19-10-4-2-5-11-19)16-24(29-26)22-14-8-9-15-23(22)26/h2-15,17,24-25H,16H2,1H3/t24-,25-,26+/m1/s1 # SMILES : CC(=O)O[C@@H]([C@@]12C=C(C[C@@H](O1)c1c2cccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MOQNEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.01012583 42.86060453 35.16622434 C 29.13326104 41.31428530 34.13993238 H 28.75902590 41.58891874 33.15392199 C 30.02882076 40.25102287 34.26736262 H 30.34407688 39.70290442 33.37970086 O 30.17074506 41.82492453 38.60376172 O 31.91021297 40.03951050 39.97407582 C 30.40836143 40.48151133 38.12887775 C 28.08648584 40.07141447 38.92414998 C 32.95003640 40.83068421 37.94419322 C 31.81740178 40.01846629 38.51894071 H 31.91814147 38.97154725 38.19842625 O 31.90817999 37.75937801 40.05720927 C 29.32203326 39.58359707 38.69166017 H 29.55763955 38.53026190 38.84536803 C 27.02021701 39.23525832 39.51277827 C 33.16776299 42.16434080 38.31657130 H 32.50581693 42.63223603 39.04190648 C 30.13692394 40.61821967 36.62994394 C 31.94460610 38.83869653 40.61406245 C 33.80917988 40.23668170 37.01341020 H 33.65673160 39.19327547 36.73312813 C 28.97443289 42.21008966 37.89960555 C 27.77509040 41.51482784 38.57493284 H 27.49350028 42.06160882 39.48867672 H 26.90508595 41.56559198 37.90128687 C 30.53250743 39.88213887 35.52205463 H 31.22077320 39.04221039 35.61083551 C 29.23153152 41.67960655 36.50526647 C 35.06517271 42.28919059 36.81659194 C 34.85892319 40.96028798 36.44679047 C 25.66157085 39.46333761 39.23025584 H 25.37424554 40.26907156 38.55568548 C 27.33814619 38.18112942 40.39113720 H 28.37992739 38.00879640 40.66218994 C 26.34483359 37.37418786 40.93762281 H 26.62010569 36.56724924 41.61706823 C 25.00078249 37.60580399 40.63356238 H 24.22233010 36.97806844 41.06670630 C 32.00194856 39.04862597 42.10395766 H 32.29691809 38.11765120 42.59520664 H 31.00366391 39.34118095 42.45895812 H 32.69256707 39.85946952 42.36093564 C 24.66556389 38.65643436 39.77954295 H 23.62083604 38.85000012 39.53529517 H 28.88816351 43.30282763 37.95523324 C 34.22014775 42.88567879 37.75553915 H 34.38080650 43.92264994 38.05111379 H 35.88539113 42.85825695 36.37880123 H 35.51846649 40.48327463 35.72190477 NAME = C14H12N2O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H12N2O/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) # SMILES : c1ccc(cc1)OCc1nc2c([nH]1)cccc2 # Smarts: Unknown # Reference code: MOSLEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.62278589 45.86816982 53.01327937 H 58.96660912 44.99964785 53.07021513 C 59.23136436 47.05442592 53.64232465 O 59.78875075 49.38778158 54.14937618 H 58.28159839 47.09168282 54.17127226 C 58.58903007 49.50164471 54.91462950 H 58.57885207 48.74391287 55.71937117 H 57.69220945 49.35209705 54.29287080 C 58.54925687 50.87368503 55.50340961 N 59.68952799 51.61982485 55.68493266 N 57.46150152 51.46363632 55.94684293 C 59.30600988 52.80279624 56.28931453 C 60.01415450 53.93417672 56.69458935 C 59.27322601 54.95581413 57.28582475 H 59.78419607 55.85794430 57.62098232 C 57.87943442 54.84883833 57.46107151 H 57.34170327 55.67319670 57.92880460 C 57.17798376 53.71878572 57.05064102 H 56.10011097 53.63446421 57.18304348 C 57.90097999 52.67914631 56.45417950 C 61.28213836 48.10186787 52.87583653 H 61.91529393 48.98734193 52.83034062 C 61.65513482 46.91484814 52.25536023 H 62.60074776 46.86876320 51.71524082 C 60.82837756 45.78827438 52.32068699 H 61.12346777 44.85970680 51.83419593 H 60.61020053 51.35686716 55.35549369 H 61.09229504 54.02030862 56.56138659 NAME = C32H30O2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C32H30O2/c1-19-15-21(3)29-25(17-19)27-28(32(33-29)24-13-9-6-10-14-24)26-18-20(2)16-22(4)30(26)34-31(27)23-11-7-5-8-12-23/h5-18,27-28,31-32H,1-4H3/t27-,28+,31+,32- # SMILES : Cc1cc2c(c(c1)C)O[C@H]([C@H]1[C@H]2[C@H](Oc2c1cc(cc2C)C)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MPBZPO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.56216035 41.02828225 32.14007835 C 24.40047713 40.76805841 31.40042621 C 23.28798856 41.58013666 31.64348634 C 24.37617598 39.65535805 30.39132252 C 29.59448719 40.10571990 28.52414632 C 29.27206977 40.03440819 29.88025324 C 28.33652159 40.90841299 30.44276329 C 27.71329514 41.85320599 29.61404549 C 28.02295696 41.91819261 28.25704650 C 27.96059559 40.78125124 31.90391773 C 25.63630715 42.07287388 33.07219108 H 29.21617323 41.10654847 26.64850813 H 23.44130279 39.66872242 29.81836442 H 25.21954475 39.73782104 29.69180958 H 24.46791440 38.67168702 30.87456523 H 30.33082310 39.42036635 28.10422675 H 22.37208693 41.39206506 31.07864316 O 26.63119772 40.18410392 31.98137428 C 23.31359626 42.62432212 32.57333784 C 22.09021671 43.46511912 32.83421609 H 21.32073123 43.29839808 32.07014310 H 22.32930120 44.53775656 32.84190395 H 26.96716932 42.53320922 30.02711685 H 27.52597603 42.65348257 27.62409471 H 27.97902263 42.94414975 32.00843924 C 24.50292089 42.86116135 33.27510486 C 26.97301735 42.22641244 33.76064123 H 21.64218553 43.22689133 33.81093246 H 25.32407116 45.03658069 35.94963959 H 26.48220457 44.30756371 34.09388745 H 24.51993884 43.66710296 34.00839344 C 30.57141449 41.45883864 33.18634863 C 28.10131803 42.09358755 32.70081226 H 33.43214984 41.09310864 32.65052103 H 29.75026424 39.28341931 30.51181390 H 28.59213080 40.01243628 32.36756604 H 30.55439654 40.65289703 32.45306006 C 31.76073912 41.69567788 33.88811566 C 32.98411867 40.85488087 33.62723741 H 33.75360416 41.02160194 34.39131038 H 32.74503419 39.78224343 33.61954958 H 28.10716607 41.78679078 36.43433664 H 27.54835937 41.66651744 38.83735878 H 27.09531275 41.37585024 34.45301425 C 26.10502294 43.27128474 38.75296396 C 29.51217503 43.29171775 34.32137514 C 30.67385825 43.55194159 35.06102727 C 31.78634682 42.73986334 34.81796715 C 30.69815940 44.66464197 36.07013095 C 25.47984821 44.21428011 37.93730717 C 25.80226562 44.28559181 36.58120026 C 26.73781380 43.41158701 36.01869020 C 27.36104025 42.46679401 36.84740800 C 27.05137844 42.40180739 38.20440699 C 27.11373979 43.53874875 34.55753575 C 29.43802823 42.24712611 33.38926241 H 25.85816218 43.21345153 39.81294536 H 31.63303259 44.65127760 36.64308905 H 29.85479063 44.58217898 36.76964389 H 30.60642098 45.64831299 35.58688823 H 24.74351230 44.89963366 38.35722675 H 32.70224846 42.92793495 35.38281033 O 28.44313766 44.13589608 34.48007920 NAME = C22H32O2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18-,19-,20+,21-,22-/m0/s1 # SMILES : O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2C(=O)C)C)C)C # Smarts: Unknown # Reference code: MPROGS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.22271339 47.09503674 34.92560231 C 47.21545554 48.00742484 36.13728148 C 48.51310403 48.58530948 36.50282681 C 49.67830461 48.30900170 35.87252084 C 50.92185622 49.07593030 36.22172384 C 52.11629063 48.15872251 36.50095843 C 52.34961795 47.17870428 35.35003207 C 51.06112172 46.36320725 35.07004755 C 49.79756267 47.25302841 34.77775684 C 51.27960322 45.26416668 34.00826699 C 52.49633313 44.36749021 34.28894407 C 53.76902156 45.19593278 34.50647044 C 53.48665484 46.20278955 35.65132147 C 54.17754970 45.89602110 33.19354580 C 49.90744967 47.98006733 33.41341566 O 46.18429681 48.28696959 36.74398351 H 48.63745072 45.64378425 35.63703588 H 48.52658382 45.72860421 33.87897637 H 46.36953751 46.40866814 35.00035685 H 47.03459933 47.72818701 34.04151843 H 48.48443985 49.33037953 37.30133503 H 50.72033302 49.73715561 37.07525536 H 51.17777105 49.73551039 35.37305223 H 51.93341006 47.59127029 37.42957279 H 53.01427092 48.76857471 36.67586846 H 52.61615999 47.76558240 34.45356514 H 50.83091208 45.84595922 36.02222152 H 50.38666650 44.62801427 33.94483222 H 51.39120378 45.72222980 33.01486401 H 52.30460974 43.76804553 35.19585945 H 52.62986459 43.65485777 33.46104951 H 53.14163297 45.59173787 36.50956803 H 54.46179516 43.82620609 35.98436150 H 53.37569636 46.54507423 32.82144459 H 54.40380466 45.15129230 32.42461821 H 49.06784256 48.67306257 33.27424209 H 50.83099020 48.56594653 33.32869867 H 49.88974505 47.26170626 32.58430985 C 55.72003323 43.38759831 34.37041350 C 56.46789124 42.35602623 35.20033243 O 55.75638918 43.34623837 33.15129651 H 57.26994946 41.90700053 34.60579245 H 56.86921614 42.77500276 36.13271058 H 55.75989479 41.56127015 35.48395514 C 54.87704471 46.73141817 36.02215545 C 55.82145768 45.49928576 35.88997978 C 54.92612411 44.40908086 35.16803963 C 57.14896587 45.83269187 35.20370743 H 54.91770634 47.15752053 37.03290237 H 55.18960802 47.52760199 35.32862307 H 56.05622225 45.12292373 36.89665380 H 55.06762502 46.52446714 33.30909643 H 57.65104741 46.65300300 35.73576204 H 57.84068060 44.97903001 35.19723727 H 57.00809288 46.14756138 34.16159773 NAME = C22H30O5:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 # SMILES : OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C # Smarts: Unknown # Reference code: MTHPRG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.27009521 33.21702460 36.83780796 C 24.91948396 31.91932455 36.34406546 C 26.00172485 31.50381825 37.37153712 C 26.36199921 30.06583516 36.97674570 C 25.02194139 29.47235766 36.46968255 C 23.99777357 30.63443114 36.42782832 C 25.47674852 32.06973646 34.91624239 C 23.01866636 30.52823282 35.25736200 C 21.62889844 31.12271663 35.40929786 H 24.73707123 35.11258370 37.70986727 H 23.70987165 33.00888310 37.76001538 H 23.53730830 33.60578181 36.10974938 H 25.47636630 31.44254284 38.34123345 H 24.64417012 28.67826231 37.13084332 H 25.11350325 29.02933626 35.47124073 H 24.69667516 32.42505680 34.22962997 H 25.85340400 31.12536306 34.50692331 H 26.28502161 32.80646776 34.89201718 H 25.04113320 35.14371309 35.36134613 H 21.71680455 32.16279918 35.77329070 H 21.09816895 30.57458239 36.21007923 H 23.05511618 29.83064484 37.95205418 H 21.52154010 30.58276135 33.58618151 O 25.79760852 34.94516668 35.93464099 O 23.24752755 30.73289009 37.65434625 O 23.31380277 30.00460207 34.19048760 O 20.92308194 31.06603959 34.19670627 C 26.82532091 36.21619337 38.83225476 C 27.53569766 34.97840792 38.36457375 C 28.42295021 35.40531105 37.15938268 C 28.41630476 34.36742799 39.44284481 C 29.15604720 33.11512808 39.03576228 C 28.12397354 32.05439916 38.59785693 C 27.10909014 32.54336260 37.55766400 C 26.45735535 33.86820272 38.01767181 H 26.23920410 36.73789122 38.07188298 H 26.77058372 29.49344423 37.81804136 H 27.12093437 30.04957805 36.18130589 H 29.25622834 36.01840021 37.52682452 H 28.83960234 34.54518171 36.62326463 H 27.83957995 35.98731341 36.44123541 H 29.75931246 33.36816703 38.14629981 H 27.57621957 31.72041899 39.49707347 H 28.66037972 31.17440585 38.21290799 H 27.63017702 32.69924517 36.59908149 H 25.98129842 33.64706870 38.99082011 C 30.10847634 32.54595285 40.08615815 C 27.71607840 36.06727498 41.11509063 C 28.47402958 34.88382858 40.68899335 H 29.57274463 32.22204889 40.98972803 H 30.63119437 31.66908006 39.68104978 H 30.86925705 33.27793573 40.38731403 H 29.09574615 34.43423086 41.46308282 C 26.89863518 36.71456997 40.07631954 H 26.37038190 37.62375921 40.36596791 O 27.76811787 36.49755999 42.27197032 NAME = C18H27N5O4P3:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C18H27N5O4P3/c1-3-9-17(10-4-1)26-30(27-18-11-5-2-6-12-18)22-28(19-13-7-15-24-28)21-29(23-30)20-14-8-16-25-29/h1-6,9-12,19-20,28-30H,7-8,13-16H2 # SMILES : C1CN[P@@]2(OC1)[N]P(Oc1ccccc1)(Oc1ccccc1)[N][P@@]1([N]2)NCCCO1 # Smarts: Unknown # Reference code: MUCPAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 120, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.99760124 32.12276649 30.27040648 H 17.30163678 31.88603855 31.28824575 C 17.44223731 31.36773610 29.18275074 H 18.09743802 30.51419358 29.35645450 C 17.05201848 31.69932287 27.88321623 H 17.40112135 31.10546813 27.03903083 C 16.20461575 32.78979170 27.67131195 H 15.89329013 33.05180817 26.66010478 C 15.76172931 33.55777883 28.74784764 H 15.12231703 34.42723158 28.60573321 C 19.06049046 35.36212442 27.71173869 H 17.95827985 35.42893228 27.65185332 H 19.39513180 34.72275960 26.88369672 N 19.50735244 34.74147266 28.97258489 N 17.73297177 34.16851825 32.81482218 N 20.04280395 34.99610884 31.58313953 N 17.59359111 35.78653541 30.62692239 O 15.78458288 35.91601477 32.55816573 O 15.71773480 34.00569122 31.10265280 O 19.99486524 32.94897527 33.16517314 P 16.84576285 34.97040384 31.76767344 P 19.33681621 34.38712158 32.87451856 P 19.18320547 35.59357203 30.38273485 H 19.23875666 33.76060197 29.04882661 H 15.47827300 35.48755833 35.10543563 C 19.69809595 32.34842532 34.45372758 H 20.22215447 31.38510890 34.44856949 H 18.61387945 32.15851096 34.51529832 C 20.16968453 33.23890713 35.59734049 H 21.26315974 33.34421623 35.54728318 H 19.92084241 32.75111624 36.55160509 C 19.51969992 34.62169991 35.54207166 H 18.43303977 34.53752348 35.72924227 H 19.93767455 35.26796567 36.32570795 N 19.80748282 35.24694492 34.23793270 H 19.51576802 36.22314496 34.19321936 C 16.33671104 36.70897427 33.56555863 C 17.12077270 37.81891634 33.24386250 H 17.30548992 38.05963289 32.19867325 H 18.29073132 39.44508312 34.03083630 C 19.32703707 37.63797177 28.77649986 H 18.24007814 37.81046180 28.84092180 C 19.67755372 36.75521327 27.58444229 H 19.31237565 37.23899530 26.66623723 O 19.78022489 37.04221270 30.02098194 C 17.67238350 38.58156798 34.27579322 C 17.43463986 38.24522779 35.61046105 H 17.86644311 38.84516803 36.41096616 C 16.63289433 37.14213902 35.91466964 H 16.44005219 36.87658236 36.95409431 C 16.08456980 36.36648972 34.89359116 H 19.83274058 38.60959362 28.72289510 H 20.77103251 36.66754948 27.50765280 NAME = C23H34O4(2):GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C23H34O4/c1-6-23(4,25-16-17-12-14-19(24-5)15-13-17)21-20(26-22(2,3)27-21)18-10-8-7-9-11-18/h6,12-15,18,20-21H,1,7-11,16H2,2-5H3/t20-,21-,23-/m1/s1 # SMILES : COc1ccc(cc1)CO[C@@]([C@@H]1OC(O[C@@H]1C1CCCCC1)(C)C)(C=C)C # Smarts: Unknown # Reference code: MUDDEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.62878845 48.24438567 58.61966081 H 45.30720771 46.86051803 57.57279750 H 45.40767726 48.92540554 56.20107141 H 46.31894737 46.87768392 55.11252014 C 49.72225671 46.00882314 52.72597810 C 48.88523171 44.90494942 52.07074058 H 48.13984897 45.34415025 51.39562296 H 48.36628110 44.30177745 52.82521385 H 49.53591193 44.23692676 51.49290603 C 50.39641854 46.90290844 51.69736246 H 50.99130458 47.66855485 52.20368702 H 49.64004993 47.38879592 51.06795302 H 51.05330336 46.30473276 51.05395945 C 48.03228810 46.14229895 57.20530376 H 47.38930392 45.29414915 56.90785930 H 48.97270654 45.72130426 57.58310316 C 47.34153593 46.94101556 58.31462062 H 48.03820044 47.70331364 58.69281736 H 47.11854026 46.28058289 59.16589256 C 46.34036344 48.47736755 56.57601919 C 47.01229517 47.66234504 55.46517218 H 47.22468018 48.29793670 54.59555977 C 48.31172084 47.00547006 55.96121231 H 49.00316057 47.80579876 56.26204288 C 48.95378098 46.15364911 54.86626955 H 48.34136581 45.23168107 54.78510952 C 50.42232367 45.67080432 54.94636470 H 50.47343221 44.73024950 55.51813518 C 51.53595011 46.58881194 55.55591068 C 52.87371919 45.85725865 55.41235635 H 52.82153066 44.90437448 55.95450151 H 53.70373191 46.44336013 55.82737712 H 53.08828258 45.64247891 54.35901248 C 51.53478121 47.97796051 54.96032025 H 50.60487224 48.53139189 55.10520699 C 52.53717665 48.57011148 54.30665624 H 53.48677789 48.07203861 54.11163627 C 51.98211708 47.45575227 57.81867074 H 52.56288732 48.18452651 57.23236492 H 52.69200648 46.79356032 58.34327037 C 51.09973802 48.17266033 58.80165130 C 49.93469364 48.25272251 60.93544975 H 49.69921178 47.82149711 61.90760570 C 50.80472628 47.62057965 60.05586148 H 51.26108374 46.67230051 60.34419641 O 48.93803854 46.82083671 53.59349137 O 50.72215318 45.38341475 53.57698775 O 51.14690884 46.66996964 56.94927048 H 46.99962077 49.31844906 56.85395146 H 52.43185079 49.58507262 53.92291562 C 50.49805539 49.38693546 58.46063463 H 50.71325285 49.83629011 57.48980531 C 49.61875259 50.03787792 59.32707887 H 49.16726701 50.97964820 59.02301866 C 49.32891136 49.46417788 60.57285066 C 47.78922577 51.19860863 61.14521042 H 47.16589975 51.06008802 60.24715194 H 48.48912616 52.03299289 60.97820417 H 47.14633281 51.43348342 61.99919658 O 48.47385276 50.00011067 61.49434691 NAME = C8H7N5O:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H7N5O/c1-5-2-7(14)11-8-6(3-9)10-4-13(8)12-5/h4H,2H2,1H3,(H,11,14) # SMILES : CC1=Nn2cnc(c2NC(=O)C1)C#N # Smarts: Unknown # Reference code: WASSOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.61069727 22.12493217 29.75305017 N 25.70482751 24.39874382 28.78784444 C 26.74755503 25.12949945 28.56538159 C 26.99081480 25.56029831 27.15690520 H 27.97967327 25.21936509 26.81640126 H 26.99887153 26.65939052 27.09791903 H 26.21606356 25.16804694 26.49145652 C 27.71887498 25.57300641 29.63093140 C 27.09382394 26.63156401 30.53843268 N 26.00453422 26.15752750 31.25459566 C 24.95345737 24.09577262 32.25911166 C 24.79916785 22.90824223 30.47857775 N 25.43652160 24.07661912 30.10558416 C 25.53433089 24.85809884 31.24923390 O 27.47880302 27.78219741 30.61933058 C 24.80653608 24.50950419 33.60242329 N 24.71837305 24.91948660 34.69100805 H 27.99917287 24.70355098 30.24893979 H 28.62000391 26.00625634 29.18988603 H 25.63037328 26.78913958 31.96046552 NAME = C26H26Cl2N2O4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C26H26Cl2N2O4/c1-33-19-11-5-3-9-17(19)23-21-22(26(32)29(23)15-7-13-27)24(30(25(21)31)16-8-14-28)18-10-4-6-12-20(18)34-2/h3-6,9-12H,7-8,13-16H2,1-2H3 # SMILES : ClCCCn1c(=O)c2c(c1c1ccccc1OC)c(=O)n(c2c1ccccc1OC)CCCCl # Smarts: Unknown # Reference code: MUKGII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.00097006 33.35959520 36.38431764 H 17.25168364 32.81098140 35.23921704 Cl 17.01197254 35.15841895 35.23986894 C 18.01818256 33.43870498 37.18178028 H 17.79924573 34.20060943 37.93954141 C 17.02621129 33.52630946 36.03922404 C 18.01286133 37.15821541 38.33628317 H 17.24751759 36.60727900 38.89181070 H 17.62803114 37.39579935 37.33379888 O 20.06001604 31.23956498 38.28373707 O 24.82983425 30.26997795 40.26670166 N 23.54882311 33.03936425 40.70624284 C 20.69367792 32.26615031 38.50817785 C 22.65427504 32.05150985 40.32399743 C 21.80298619 32.59737222 39.37788770 C 24.49441651 32.98569198 41.80790406 H 19.71511067 32.74680218 36.03585759 H 24.33874717 32.04171138 42.34305432 C 22.60158228 30.70527533 40.90070378 C 23.70714287 29.82058741 40.89312951 C 23.58925918 28.55072424 41.46963604 H 24.43689277 27.86987233 41.47874801 C 22.37465793 28.14483431 42.02365770 H 22.29996504 27.15253830 42.46835832 C 21.26555710 28.98820644 41.99867935 H 20.31351190 28.66502386 42.41631555 C 21.38611287 30.25536982 41.43473406 H 20.53078222 30.92887232 41.40553472 H 25.71119741 28.47120769 39.65816780 Cl 26.95779807 31.39758487 43.29552971 C 25.95158548 33.11729590 41.35361637 H 26.17052379 32.35539129 40.59585583 C 26.94355648 33.02969364 42.49617312 C 25.95690844 29.39778467 40.19911657 H 26.72225241 29.94872140 39.64358966 H 26.34173758 29.16020183 41.20160152 O 23.90975092 35.31643436 40.25165764 O 19.13993468 36.28602120 38.26869594 N 20.42094481 33.51663471 37.82915210 C 23.27608955 34.28984871 40.02721691 C 21.31549277 34.50448891 38.21139741 C 22.16678142 33.95862646 39.15750700 C 19.47535115 33.57030768 36.72749155 H 24.25465592 33.80919733 42.49953786 H 19.63102092 34.51428822 36.19234132 C 21.36818560 35.85072328 37.63469115 C 20.26262552 36.73541163 37.64226712 C 20.38050919 38.00527516 37.06576139 H 19.53287600 38.68612757 37.05665082 C 21.59511008 38.41116493 36.51173883 H 21.66980306 39.40346121 36.06703884 C 22.70421048 37.56779219 36.53671538 H 23.65625547 37.89097463 36.11907857 C 22.58365462 36.30062845 37.10065986 H 23.43898503 35.62712561 37.12985805 H 18.25857393 38.08479181 38.87723224 H 26.08356985 34.10284705 40.88108839 H 27.96879750 33.19640925 42.15107951 H 26.71808303 33.74502204 43.29617951 NAME = C24H26O10:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H26O10/c1-11-7-22(19(27)31-4)14-13(17(25)30-3)16-23(20(28)32-5,9-12(2)10-34-16)15(14)24(8-11,18(22)26)21(29)33-6/h14-15H,1-2,7-10H2,3-6H3/t14-,15-,22-,23-,24+/m0/s1 # SMILES : COC(=O)C1=C2OCC(=C)C[C@@]2([C@@H]2[C@H]1[C@]1(CC(=C)C[C@@]2(C1=O)C(=O)OC)C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: MUKXAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.36824048 14.11239870 24.26753695 H 11.51007011 13.97646402 24.93196316 H 12.19836316 13.60389770 23.30997608 O 11.59192950 18.15054478 24.13116915 C 11.99030312 20.41607645 22.34756730 H 11.94814638 20.03228965 21.31880271 C 10.66806902 20.13920424 23.03641395 C 10.75798628 19.33014600 24.29836797 H 11.16450700 19.93098907 25.12899586 H 9.78166413 18.94057588 24.60310441 C 9.49040250 20.56687759 22.57204034 H 9.41973298 21.18350447 21.67519685 H 8.55625712 20.32668778 23.07981848 O 17.44132386 15.99526784 23.75477945 O 14.27886597 15.12094922 22.74579834 H 17.08627701 16.69003346 21.20870781 C 15.97838487 15.94778179 25.97227268 H 15.82487783 14.94333733 25.55753939 H 15.23738956 16.16397024 26.74709667 C 13.50980894 15.91636578 23.27128047 H 13.27813558 13.70278192 24.72542761 C 16.80544518 18.73007162 20.53854459 H 16.15120468 20.76848197 20.26129851 C 16.62589408 18.40901820 19.25170501 H 16.76318440 17.38697364 18.89831105 H 16.35488399 19.15987070 18.50870666 O 17.29931294 19.60349122 24.17515786 O 15.76684266 16.94320529 24.95411041 O 16.28673091 22.26090963 23.54723727 O 14.71419385 22.28263443 21.91147973 O 13.14753102 21.68283189 24.56825803 O 14.38194469 19.85741705 25.10011546 C 16.21138450 17.86627615 22.82031320 C 17.16412979 17.71524642 21.59148734 H 18.19940280 17.85647905 21.93873113 C 16.61417228 20.14083344 21.03369423 H 17.58840135 20.58789345 21.29233509 C 15.73145171 20.20319849 22.34339089 C 14.39694429 19.45086064 22.11629830 H 14.04927954 19.63958767 21.09285853 C 14.74001789 17.92504530 22.28533861 H 14.74478952 17.42766956 21.30613903 C 16.50695843 19.29348759 23.31995135 C 13.17072986 19.73505112 23.06670994 C 12.75304998 18.33835302 23.48573188 C 13.61319401 17.36237174 23.09972727 C 16.55664189 16.81672002 23.86201868 H 16.99571672 16.01825595 26.37639611 C 15.63334021 21.67684124 22.71376440 C 14.49338498 23.68223342 22.18960834 H 15.43485474 24.24083769 22.13066820 H 14.05935046 23.79664202 23.19023052 H 13.79150434 24.02263073 21.42326647 C 13.54414120 20.56113080 24.32257753 C 14.94402194 20.54765159 26.24024130 H 15.60135861 19.81475619 26.71356178 H 15.52144096 21.41430781 25.89990388 H 14.14495122 20.86470014 26.92070027 H 12.17766955 21.49596968 22.29174293 NAME = C6H8ClN3O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H8ClN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3 # SMILES : ClCCn1c(C)ncc1N(=O)=O # Smarts: Unknown # Reference code: WAVXOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.50430833 21.96332555 24.77455433 H 19.59047465 20.18910516 24.92580569 C 18.31943271 21.11639535 26.38973036 H 19.14187899 21.14014752 27.11472479 H 17.71508508 20.22205173 26.57706776 C 18.92949467 21.06003011 24.99612634 C 15.26104767 21.01912153 26.52486288 H 15.41291506 20.52776997 25.55482229 H 15.48174429 20.28688491 27.31531238 H 14.21094166 21.31298534 26.61218748 N 17.45534225 22.27259686 26.62250689 N 19.13521328 24.11332709 26.87970233 C 17.80802906 23.60945869 26.80106143 O 20.08473141 23.30924080 26.79585977 O 19.26339828 25.33272903 27.03365250 C 16.62528536 24.31404136 26.93908602 H 16.51743818 25.38026661 27.10236002 N 15.57055257 23.46774440 26.85289060 C 16.08564041 22.24916442 26.65978492 NAME = C23H20O5S2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C23H20O5S2/c24-23-21-7-3-1-5-19(21)15-29(25,26)13-17-9-11-18(12-10-17)14-30(27,28)16-20-6-2-4-8-22(20)23/h1-12H,13-16H2 # SMILES : O=C1c2ccccc2CS(=O)(=O)Cc2ccc(CS(=O)(=O)Cc3c1cccc3)cc2 # Smarts: Unknown # Reference code: MUVZUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.67558320 43.83416580 31.99765253 O 19.52867722 44.10064940 34.49725610 C 21.76991375 44.94129336 33.24463609 H 22.54356423 44.48514767 33.86739464 H 22.05811193 44.94432819 32.18692647 C 21.35437198 46.30309301 33.72207874 C 20.56835898 47.08107457 32.86122888 H 20.33624734 46.69291505 31.86915457 C 20.04710094 48.30919623 33.25959964 H 19.42168727 48.87994452 32.57363103 C 20.31218577 48.79124981 34.54075422 H 19.88646189 49.73647733 34.87591701 C 21.13492460 48.05874069 35.38984588 H 21.35002948 48.43966489 36.38690457 C 21.67787587 46.82134777 35.00245001 C 21.03088425 42.11763935 33.50043716 H 20.12476344 41.49821198 33.43667977 H 21.63414044 41.94640266 32.60021510 C 21.80112646 41.92900760 34.76761814 C 21.14969610 41.88272700 36.00710657 H 20.06158590 41.90261686 36.04711259 C 21.88559358 41.88836612 37.18674069 H 21.36289699 41.89425222 38.14472696 O 25.55831537 44.10064940 37.43251844 O 22.54349629 44.83321709 35.96488727 H 22.54342835 44.48514767 38.06237990 C 23.73262060 46.30309302 38.20769580 C 24.77480682 48.79124980 37.38902032 H 25.20053070 49.73647732 37.05385753 C 23.95206800 48.05874068 36.53992866 H 23.73696311 48.43966489 35.54286997 C 23.40911672 46.82134777 36.92732454 C 22.54349630 46.06245772 35.96488726 C 23.28586613 41.92900760 37.16215640 C 23.93729649 41.88272699 35.92266798 H 25.02540668 41.90261686 35.88266196 C 23.20139901 41.88836612 34.74303385 H 23.72409559 41.89425221 33.78504758 S 24.77436344 43.80268259 38.62016256 O 25.41140938 43.83416580 39.93212201 C 23.31707883 44.94129336 38.68513846 H 23.02888065 44.94432819 39.74284807 C 24.51863361 47.08107456 39.06854567 H 24.75074524 46.69291505 40.06061997 C 25.03989164 48.30919623 38.67017491 H 25.66530532 48.87994452 39.35614351 C 24.05610834 42.11763935 38.42933739 H 24.96222914 41.49821198 38.49309478 H 23.45285215 41.94640266 39.32955945 NAME = C13H12Cl5NO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H12Cl5NO2/c1-2-7-19-8-5-3-4-6-9(8)21-11(19)12(14,15)10(20)13(16,17)18/h2-6,10-11,20H,1,7H2/t10-,11-/m1/s1 # SMILES : C=CCN1c2ccccc2O[C@@H]1C([C@H](C(Cl)(Cl)Cl)O)(Cl)Cl # Smarts: Unknown # Reference code: MUWLEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 14.18644659 39.56218798 38.50163340 C 13.77620998 41.10116057 39.42341178 H 14.13985319 42.11723258 37.58227010 Cl 14.63540143 44.16467792 40.64341050 Cl 12.68112663 44.27964258 38.47202392 O 15.22488155 44.15205883 36.69221169 N 15.17118649 45.99541493 38.10060186 H 15.52125450 47.76665023 39.16123603 C 14.07385373 47.69167794 34.93644339 H 13.78888740 48.65190228 34.50832088 C 14.08055510 46.55368583 34.13076683 H 13.79795121 46.63123388 33.08187680 C 14.42787307 47.62747741 36.29438267 H 14.42684659 48.52188629 36.91492127 C 14.45260090 45.30075144 34.65102340 H 14.47824162 44.40515605 34.03299991 C 14.78188011 46.38800537 36.81036103 C 14.79593705 45.26059199 35.98625939 C 15.37395485 44.56008924 38.06347453 C 14.32129922 43.74223692 38.92702122 C 14.51805265 42.22668237 38.61302159 Cl 14.37765057 40.89650582 41.08026048 O 15.90713235 41.99640091 38.68744125 H 16.06947619 41.09877599 38.34554089 C 17.73483197 48.42357819 37.88630330 H 17.11830342 49.28817372 38.14063943 H 18.67336630 48.62385802 37.37038162 C 17.35487275 47.18435494 38.20019059 H 17.98936674 46.33772524 37.92013292 C 16.06623678 46.84859425 38.89835984 H 16.25196393 46.32089808 39.84273812 H 16.36500275 44.25769861 38.42967463 NAME = C17H12N2OS:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H12N2OS/c1-21-17-14-15(12-9-5-6-10-13(12)16(14)20)19(18-17)11-7-3-2-4-8-11/h2-10H,1H3 # SMILES : CSc1nn(c2c1C(=O)c1c2cccc1)c1ccccc1 # Smarts: Unknown # Reference code: NADHOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.53986588 36.82755475 45.02883826 C 43.85859206 37.49217905 43.81755666 C 44.29833714 36.76774552 42.71611451 H 44.56997082 37.25896004 41.78338611 O 42.78349878 37.55720157 47.23270248 C 43.48540682 39.68429413 41.10245979 H 42.79392248 38.87393340 41.32767752 C 43.14073194 37.83208906 46.09380539 C 43.64841840 38.91544105 44.09526231 C 43.27905302 39.13560221 45.42422756 C 44.06790641 34.71881807 44.02199924 H 44.15231206 33.63425324 44.08371212 C 43.63510093 35.45232799 45.13873585 H 43.38309360 34.96237207 46.07949926 C 44.39956648 35.37151108 42.83502635 H 44.74599463 34.79014567 41.98069272 H 44.87985774 41.33102048 38.46654867 S 42.71642155 41.57838805 46.87531923 C 44.03664657 40.44042445 42.14035653 N 43.73384728 40.11986316 43.49049514 N 43.47803118 41.14420454 44.37569367 C 43.18924860 40.55115242 45.54650176 C 43.80069730 40.00297797 39.78232602 C 44.86505785 41.53271050 41.86843914 H 45.25759653 42.11955718 42.69608592 C 45.16261825 41.84763446 40.54469767 H 45.81073957 42.69649448 40.32894076 C 44.64107064 41.08111279 39.49968977 C 43.20712942 40.57998893 48.30959257 H 42.84184740 41.13420317 49.18172597 H 44.29837148 40.49682909 48.36472879 H 42.75173763 39.58355300 48.28432902 NAME = C12H14Cl2O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H14Cl2O2/c1-7-3-4-8(5-9(7)15)11(2)6-10(16)12(11,13)14/h3,8H,4-6H2,1-2H3/t8-,11-/m1/s1 # SMILES : CC1=CC[C@H](CC1=O)[C@@]1(C)CC(=O)C1(Cl)Cl # Smarts: Unknown # Reference code: NAFBUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 69.06791782 66.81961841 66.93362753 C 69.80850281 66.15735370 65.77390632 H 69.45690418 65.12753981 65.61685889 H 69.77713990 66.69972085 64.82166705 Cl 69.75486315 64.93728033 68.73660800 C 70.23898432 66.46622900 67.90516285 O 73.40829635 62.68562579 64.14525385 C 74.12246437 62.99829723 66.38611231 C 74.97950327 61.77003537 66.31430799 H 75.71587086 61.85157230 65.50284139 H 74.37167781 60.88381239 66.08520667 H 75.50817994 61.60024349 67.25976780 C 71.13503195 66.23691900 66.60942469 C 72.01758476 64.97829690 66.58390825 C 72.59463877 64.68327196 65.19459174 C 73.37141276 63.37280916 65.15977793 C 71.88219952 67.52690735 66.25274755 H 71.36049546 64.13250317 66.84516925 H 73.30189837 65.47566348 64.89172765 H 71.82115839 64.63133525 64.41714287 H 72.29500267 67.44626701 65.23879560 H 71.21435476 68.39822267 66.26680125 H 72.70384487 67.73478131 66.94752932 Cl 70.74173924 67.65950034 69.11152785 C 74.02878342 63.77571418 67.48711046 C 73.15335776 64.98434972 67.61475610 H 74.62814996 63.51504122 68.36461248 H 72.74941852 65.03535247 68.63665726 H 73.77868889 65.88924866 67.50302043 NAME = C24H24P2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C24H24P2/c1-17-15-25(21-11-7-5-8-12-21)23(19(17)3)24-20(4)18(2)16-26(24)22-13-9-6-10-14-22/h5-16H,1-4H3/t25-,26-/m0/s1 # SMILES : Cc1cp(c(c1C)c1c(C)c(cp1c1ccccc1)C)c1ccccc1 # Smarts: Unknown # Reference code: NAHMAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.16275305 30.18605798 34.18657036 C 19.90849006 28.89620068 34.36512816 H 20.72000425 30.58734855 36.50662449 H 19.83269926 28.26755453 33.47039777 H 20.97693581 29.07501493 34.56251488 H 19.52294272 28.32357482 35.22190528 H 12.33164854 32.56174734 33.00632362 H 13.71682641 34.55531278 32.45234361 C 14.19543279 33.60940303 32.70672297 C 15.58873898 33.51734605 32.71179418 H 16.19607401 34.38931667 32.46758902 C 13.41952957 32.49275937 33.01876880 P 18.05301368 32.28130933 33.11709534 P 18.33479650 35.14836579 35.09941848 C 18.37204841 32.30866957 34.90828846 C 19.04704231 31.16432829 35.27076874 C 18.56862547 30.57413637 33.01833545 C 18.04322649 33.45877400 35.70855046 C 17.38634610 33.51487787 36.91763231 C 17.26458319 34.87259485 37.45392845 C 17.83625500 35.83591785 36.67062642 C 16.21690498 32.30990793 33.04482102 C 15.43148702 31.19186637 33.36277329 C 14.04074740 31.28363413 33.34466878 C 19.68618704 30.94751888 36.61052493 C 20.16910901 35.22556228 35.01850003 C 20.77887378 35.11642835 33.76159966 C 16.77020779 32.33037938 37.60152809 C 16.53598715 35.15122131 38.73580333 H 17.81350191 36.90070714 36.89296948 H 15.91902173 30.25398759 33.62974001 H 13.43762108 30.40888758 33.59026800 H 19.70714466 31.87972265 37.18668256 H 19.14633601 30.19515894 37.20810412 H 20.15832461 35.02941900 32.86931903 H 15.73904706 32.54368592 37.91857441 H 17.32745268 32.04111178 38.50728038 H 16.74749999 31.46305085 36.93173927 H 16.60443826 36.21075354 39.00821842 H 16.94131590 34.55512112 39.56704356 H 15.46889554 34.89184894 38.65480622 C 22.17082294 35.10383196 33.65190715 C 22.96356960 35.21588090 34.79441814 C 22.36067586 35.33232074 36.05023993 C 20.97145560 35.33254342 36.16425409 H 22.63512568 35.01202547 32.66980811 H 24.05029991 35.21504113 34.70838466 H 22.97702130 35.41895364 36.94571041 H 20.49832597 35.40953606 37.14344359 NAME = C7H3Cl2NO2:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H3Cl2NO2/c8-6(11)4-1-2-5(7(9)12)10-3-4/h1-3H # SMILES : ClC(=O)c1ccc(cn1)C(=O)Cl # Smarts: Unknown # Reference code: XANLUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.71551283 19.76813936 26.05813159 Cl 24.91299039 19.74368033 28.67041239 C 26.87291724 22.00772795 27.97625690 H 26.65420673 21.67089164 28.98755023 C 28.01327469 23.42724129 26.41817010 C 27.77409457 23.03895206 27.74277299 H 28.29112407 23.54477274 28.55558447 C 26.55928267 21.87249373 25.59008153 H 26.08247957 21.41677359 24.72086176 C 26.24564629 21.40398716 26.88213507 C 28.99383915 24.54702461 26.19295722 N 27.42086170 22.85903960 25.36020080 O 29.57203947 25.11487689 27.07601415 Cl 29.24443674 24.98330511 24.48659199 NAME = C34H30N2O:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C34H30N2O/c1-3-13-25(14-4-1)23-35-29-19-9-7-17-27(29)33-21-11-12-22-34(33)28-18-8-10-20-30(28)36(32(34)37-31(33)35)24-26-15-5-2-6-16-26/h1-20,31-32H,21-24H2/t31-,32+,33-,34+ # SMILES : c1ccc(cc1)CN1c2ccccc2[C@@]23[C@H]1O[C@H]1[C@]3(CC=CC2)c2c(N1Cc1ccccc1)cccc2 # Smarts: Unknown # Reference code: NAHSAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.19925274 22.41942545 20.60837727 C 38.06999264 22.24883095 19.82511608 C 37.96594392 21.10360794 19.02003146 C 38.99063774 20.15477612 19.02364482 C 37.60834147 23.83771074 23.31552311 C 38.98225156 23.18558542 23.04639879 C 38.86880486 21.72847935 23.50138353 C 38.13586099 20.66557759 22.98924337 C 38.08917223 19.45597438 23.69763016 C 38.74696602 19.33303485 24.92225033 C 39.47247217 20.39823820 25.46492431 C 39.52211429 21.59244148 24.74135824 N 40.13908161 22.78768375 25.08904302 C 40.13168396 23.67720218 23.97143558 H 37.47664762 23.92538705 24.40665503 H 36.82903435 23.12280593 23.00229026 H 37.27196271 22.99300008 19.84019238 H 37.60996937 20.75572941 22.04018754 H 37.08713954 20.95403353 18.39427174 H 37.53624695 18.61241219 23.28691751 H 38.89957877 19.26471274 18.40075990 H 38.70293012 18.38980712 25.46741949 C 40.92219383 22.99921221 26.28966785 H 39.99970472 20.28722552 26.41017961 H 41.26843439 24.04344997 26.26129369 H 40.26653061 22.91173036 27.17373806 H 41.80235111 21.90994439 28.61291953 C 38.11217314 25.63193311 21.66141035 C 39.33625244 24.94524943 21.14841274 C 37.35433181 25.15049997 22.64891019 H 37.86180350 26.59192576 21.20439355 H 36.47720927 25.71036069 22.98129237 H 40.21618719 25.54554639 21.44294635 H 39.34015069 24.95962452 20.04744680 H 40.05804118 24.72358789 24.30212836 O 41.36098739 23.58382219 23.17142616 C 40.13979674 20.31700821 19.80728811 C 40.23672123 21.46393411 20.59871658 N 41.26122980 21.83719605 21.46467265 C 41.06171106 23.23948642 21.83113774 C 42.60700504 21.31433105 21.34022968 C 42.85754442 20.00230356 22.06261798 C 44.10996546 19.38420766 21.94494288 C 44.38429276 18.20131200 22.62991190 C 43.40550055 17.61830604 23.43998636 C 42.15520648 18.22471335 23.55108600 C 41.88168997 19.40828128 22.86431575 C 42.89646064 21.65081705 25.40403215 C 43.96577958 20.77896620 25.60301965 H 40.92194956 19.55926089 19.80805903 H 41.70583144 23.88372471 21.20135043 H 42.87680466 21.19995144 20.27216119 H 43.28880281 22.07464710 21.75200894 H 44.88056271 19.83573429 21.31591795 H 42.64998686 22.00052440 24.40362731 H 45.36468572 17.73404415 22.53335721 H 44.54774252 20.43842495 24.74705031 H 43.62024648 16.69617270 23.97998672 H 41.38204859 17.78638779 24.18174483 H 40.90955032 19.88509817 22.96142159 C 42.11063229 22.06854109 26.48262026 C 44.27350239 20.32504698 26.88665694 C 43.50057187 20.74439898 27.97087091 C 42.42067081 21.60443310 27.76588640 H 45.10535795 19.63756999 27.04016817 H 43.72814784 20.38936226 28.97632441 NAME = C31H28:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C31H28/c1-31(2)22-28(23-14-6-3-7-15-23)26-20-12-13-21-27(26)30(31)29(24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-22,29-30H,1-2H3/t30-/m0/s1 # SMILES : CC1(C)C=C(c2ccccc2)c2c([C@H]1C(c1ccccc1)c1ccccc1)cccc2 # Smarts: Unknown # Reference code: NAJFAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.25699309 35.63224733 38.10447793 H 52.97452823 29.94059042 29.83472184 C 49.77173445 35.64957601 33.35526644 H 49.20617782 36.59314953 33.34601495 C 48.76356062 34.52555184 33.21720846 C 47.43353445 34.69814435 33.59761016 H 47.11364739 35.66817288 33.98025096 C 46.51600760 33.64975552 33.51668061 C 46.92927288 32.40791573 33.03562169 H 46.22051658 31.58324369 32.96109919 C 48.25171499 32.22427431 32.63736127 H 48.56760789 31.26067278 32.23897013 C 49.18361566 33.26995395 32.72501453 C 50.57260037 33.12629562 32.25052741 C 51.27349092 34.24319843 31.95184793 H 52.29795063 34.15058959 31.58401457 C 50.70953025 35.63998210 32.10657271 C 50.54667323 35.55958160 34.72579974 H 51.38220191 34.86286091 34.55743360 C 49.71006457 34.93241433 35.83634409 C 48.77585641 35.66563026 36.57796895 H 48.66770524 36.73639377 36.40568596 C 47.98166643 35.04378378 37.54105510 C 48.11438744 33.67652231 37.78827080 H 47.49316985 33.19093836 38.54072257 C 49.05734743 32.93927793 37.07114527 H 49.17827139 31.87243557 37.26093297 C 49.84793877 33.56588102 36.10897853 H 50.58052251 32.98627067 35.54556102 C 51.15551290 36.87123141 35.20006296 C 52.38676395 36.83384972 35.86988338 H 52.88881649 35.87317020 35.99857578 C 51.17934046 31.78315740 32.08609044 C 51.84960580 31.43571358 30.90243310 H 51.87096731 32.14839421 30.07758699 C 52.46458335 30.19128454 30.76517744 C 52.41770681 29.26567587 31.80848067 C 51.74644617 29.59377862 32.98864722 H 51.70479575 28.87828077 33.81020556 C 51.12943739 30.83582992 33.12369295 H 50.60792099 31.08285433 34.04874023 C 51.86759088 36.64856285 32.18880897 H 52.44430547 36.61403485 31.25316847 H 52.55918943 36.43413273 33.01180762 C 49.87029589 35.99011559 30.85171379 H 50.49631335 35.94417018 29.95072327 H 49.46955374 37.01161142 30.93455489 H 49.02762083 35.30102219 30.71804222 H 52.89555325 28.29201979 31.70130188 C 50.52798523 38.11462269 35.05159956 H 49.57291562 38.18850941 34.53133602 C 51.11248636 39.28031237 35.55074647 H 50.60467510 40.23613177 35.41915584 C 52.34025177 39.22636518 36.20967382 H 52.79904688 40.13683113 36.59465600 C 52.97666437 37.99354090 36.36825637 H 53.93751707 37.93530776 36.88007729 H 51.50127706 37.67476985 32.32009509 NAME = C27H23NO2P:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C27H23NO2P/c29-26(28-27(30)22-13-5-1-6-14-22)21-31(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21,31H,(H,28,29,30) # SMILES : O=C([CH]P(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1 # Smarts: Unknown # Reference code: NANFAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.79508607 31.21271718 29.42890279 O 31.20296983 29.12665007 25.79464948 N 31.91992192 30.80602331 27.20499505 C 29.20658450 29.91691519 31.03916429 C 28.41161096 30.72852995 30.22125362 C 27.51435958 31.62708496 30.79482933 C 27.40737760 31.71911769 32.18454732 C 28.20175525 30.91297413 33.00184046 C 29.10292000 30.01290336 32.43252564 C 31.59594324 28.34610995 31.48989009 C 31.66044372 27.09504060 32.11956097 C 32.65869997 26.83543909 33.06008568 C 33.53155576 29.06749239 32.75194448 C 32.53778521 29.33860769 31.81342267 C 29.36413516 27.17705888 30.02402477 C 29.88418721 26.15808653 29.20996677 C 29.17784283 24.96846651 29.04456059 C 27.95372582 24.78264071 29.69115223 C 27.43618503 25.79133829 30.50397225 C 28.13803867 26.98573257 30.67289095 C 30.84782200 29.17141483 28.67273467 C 31.51624807 30.40215455 28.51756352 C 31.79324569 30.18985571 25.97972044 H 28.51685495 30.65654611 29.13826914 H 26.90289989 32.26378897 30.15571724 H 26.70898088 32.42664413 32.63161716 H 28.12545072 30.98917064 34.08642418 H 29.73066336 29.39255281 33.07168386 H 30.93319288 26.32052529 31.87983258 H 32.48260090 30.30571422 31.31254872 H 30.83999499 26.29860456 28.70605447 H 29.58549485 24.18458200 28.40672573 H 27.40285477 23.85154026 29.55866582 H 26.47949022 25.65279798 31.00721217 H 27.72605085 27.77235750 31.30363552 H 30.61494764 28.53835414 27.82275116 C 33.59509958 27.81958386 33.37711859 H 32.35849505 31.72179302 27.23314231 H 32.70118322 25.86045169 33.54568778 H 34.37439365 27.61487039 34.11142593 H 34.26202275 29.83882948 32.99629793 C 33.54689655 32.20922540 22.59995297 C 32.47488868 31.32707181 22.44176979 H 33.97937048 32.70705478 21.73203227 H 32.06662032 31.13674450 21.44912132 C 32.43273643 30.93119160 24.83464046 C 33.51341014 31.81223740 24.98515604 C 34.06936793 32.44415020 23.87268015 C 31.92859520 30.68566370 23.55029271 H 33.95639611 31.98689654 25.96670680 H 34.91796026 33.11610004 24.00044461 H 31.10488135 29.98038571 23.44734790 NAME = C25H33NO5S(2):GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C25H33NO5S/c1-24(2,3)32(27)26-19(18-14-10-7-11-15-18)20-21(28-16-17-12-8-6-9-13-17)22-23(29-20)31-25(4,5)30-22/h6-15,19-23,26H,16H2,1-5H3/t19-,20+,21-,22+,23+,32-/m0/s1 # SMILES : O=[S@@](C(C)(C)C)N[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: NAQHUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.21044301 46.55479533 39.30520389 H 41.93400168 46.63299388 38.24148224 C 40.86549139 45.14280970 40.60834999 C 39.78479173 44.36156046 39.86902676 H 39.58962059 44.82594042 38.89483239 H 38.85333055 44.35904411 40.44868530 H 40.10581423 43.32455203 39.71092105 O 40.40076866 46.49708253 40.78340710 H 43.65639905 46.58647275 41.68112401 C 41.23752474 44.53039029 41.95282977 H 41.66764706 43.53149401 41.80828392 H 40.34768859 44.44265432 42.58814956 H 41.97132077 45.16415267 42.46390314 H 44.06131554 47.24536253 36.89457149 C 43.63640420 47.05457246 39.57749310 H 40.75395629 48.21437171 39.76804710 O 42.19432822 48.00093904 41.19864996 H 43.20897090 49.03331041 43.00314077 C 41.32499317 47.40306137 40.23520873 C 43.53094783 47.48268836 41.04715206 C 43.04430412 50.02705616 45.47062930 H 42.75634749 50.10447126 46.52945208 H 42.52633058 49.15024142 45.05909012 H 42.68440831 50.92971665 44.95776474 H 44.37921428 46.25291602 39.44474637 H 45.82311872 46.60006764 42.94079891 C 48.54760129 47.05139922 40.94491832 H 49.55538051 46.66550690 40.79124584 C 47.73481339 46.51191319 41.94498869 H 48.10845115 45.70449152 42.57513620 O 43.93406936 48.17609474 38.75961490 C 45.90784997 49.01754282 35.74236880 H 46.16910791 48.03306818 35.34840066 C 46.36012440 50.16333648 35.09126475 H 46.97022406 50.07009055 34.19270869 C 46.03511173 51.42755164 35.59042003 H 46.39006188 52.32459535 35.08342549 C 45.25465033 51.53245980 36.74097912 H 44.99599231 52.51385302 37.13875772 C 44.79979858 50.38390409 37.39394590 H 44.18937456 50.46696238 38.29104211 C 45.12518921 49.11716712 36.90028233 C 44.67167178 47.85510014 37.58943749 H 45.55419263 47.24739856 37.86784683 H 46.40636111 49.40913326 39.73935857 H 48.69834788 48.53290481 39.37942770 S 45.11569381 50.15146636 43.56622952 O 44.55853818 51.46525987 43.11730576 N 44.21418872 48.84608221 42.91807488 C 44.53170124 48.54836366 41.50529072 H 44.38978650 49.43139726 40.86267932 C 46.44682971 47.00658700 42.14439045 C 45.95252099 48.04551825 41.34400231 C 46.77808926 48.58982564 40.35452693 C 48.06709221 48.09498770 40.15275282 C 44.56250372 49.90661020 45.36013726 C 45.09178293 48.55035847 45.82579736 H 46.16530820 48.44481640 45.61208874 H 44.56499183 47.72382715 45.33530431 H 44.95721574 48.45411044 46.91360003 C 45.25709218 51.05778473 46.09803373 H 45.03360503 50.99393457 47.17263594 H 44.91174341 52.03164254 45.72953707 H 46.34903272 51.01229572 45.97794511 NAME = C9H9N3O3S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H9N3O3S/c10-8-6-9(13)11-12(8)16(14,15)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,13) # SMILES : O=c1cc(n([nH]1)S(=O)(=O)c1ccccc1)N # Smarts: Unknown # Reference code: NARCOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.20236421 28.17328116 21.24674460 H 14.82007745 29.85860953 21.49809132 C 14.62433139 28.65037026 23.14692490 H 17.43436944 30.73283782 22.49104981 S 15.04858558 31.21971360 24.01322477 N 14.17051359 29.70293178 23.98535683 N 14.04795004 29.14376755 25.27964385 H 13.22146422 29.48422090 25.76890092 O 13.91979398 26.97085225 26.11628824 C 14.18049254 27.71629491 25.18311923 C 14.62204886 27.46557084 23.83096317 H 14.84470876 26.48404968 23.43104659 C 16.68904608 30.78091724 24.51527423 C 17.66812958 30.56595653 23.54016788 C 16.94945225 30.58217873 25.87541357 H 16.16840399 30.75957526 26.61073586 O 15.05149356 31.66213393 22.63185728 O 14.40034278 31.98281641 25.05025789 H 19.71424346 29.99570469 23.19584649 C 18.93714615 30.15501207 23.94261938 C 19.21170588 29.95012163 25.29693558 H 20.20513389 29.62480316 25.60482965 C 18.22185272 30.16252512 26.25879820 H 18.43929682 30.00178233 27.31394279 NAME = C30H18N4O2:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C30H18N4O2/c1-35-23-11-7-19(8-12-23)27(20-9-13-24(36-2)14-10-20)30-28(21(15-31)16-32)25-5-3-4-6-26(25)29(30)22(17-33)18-34/h3-14H,1-2H3 # SMILES : COc1ccc(cc1)[C](C1=C([C](C#N)C#N)c2c([C]1[C](C#N)C#N)cccc2)c1ccc(cc1)OC # Smarts: Unknown # Reference code: NAVSEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.21070022 18.19210339 24.88289683 H 20.54383385 18.00301992 24.04228690 C 21.70767805 19.48192102 25.08392848 H 21.42170698 20.27992176 24.40449148 C 22.66170870 22.33208578 24.65159505 C 23.27593283 20.92527915 26.59565517 C 23.96974026 20.60534690 27.82413263 C 23.72122065 19.21483857 28.13644732 C 22.89101015 18.66183031 27.05682079 C 22.39754257 17.37381223 26.83774245 H 22.65881275 16.54773665 27.49314173 C 21.56034042 17.14867418 25.74254573 H 21.17672780 16.14491513 25.56255547 C 22.55565814 19.71730314 26.16837887 C 23.44006431 22.07080608 25.81059907 C 24.76715724 21.51233052 28.60016175 C 24.22026912 22.79391977 28.98354296 H 22.18399819 22.06166605 29.05188123 N 25.32193370 23.81827913 26.10733235 C 24.45933712 23.03497186 26.02211605 O 22.45859887 26.39345994 30.12863607 C 22.82232886 22.93535207 29.17568792 C 22.26990504 24.13676850 29.56072122 H 21.19978275 24.24003258 29.73299040 C 23.09676508 25.26100366 29.76040502 C 24.48496013 25.15161392 29.56830835 H 25.13600002 26.01558839 29.67662463 C 25.02791090 23.93653703 29.18450961 C 23.23338844 27.57665631 30.34787926 H 22.51369736 28.34726839 30.63755236 H 23.96197465 27.43051491 31.15901004 H 23.75359963 27.88658968 29.42970107 N 24.67936672 19.73211638 31.54368255 N 23.63209702 16.02834328 29.72680803 C 23.99121124 18.56236191 29.34343021 C 23.77466928 17.17193446 29.53627549 C 24.40683058 19.22712519 30.52604057 O 29.99654517 19.95680425 29.91332693 C 26.10643752 21.13265062 28.98814441 C 26.71988296 21.60811381 30.16962488 H 26.14002805 22.21584796 30.86084387 C 28.01154276 21.24563190 30.51413780 H 28.43378038 21.60379934 31.44980339 C 28.73563834 20.38001688 29.67607431 C 28.14307109 19.88785693 28.49534051 H 28.72900956 19.23318570 27.85223386 C 26.85668281 20.25354603 28.16628333 H 26.41347057 19.89566196 27.23805020 C 30.66288176 20.41532734 31.09403411 H 31.65393186 19.95398268 31.06763099 H 30.76692985 21.51044364 31.09225374 H 30.13139410 20.09194773 32.00104477 H 26.09161024 23.87981639 28.96388393 NAME = C29H31N:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C29H31N/c1-5-13-25(14-6-1)21-22-29(28-19-11-4-12-20-28)30(23-26-15-7-2-8-16-26)24-27-17-9-3-10-18-27/h1-3,5-10,13-18,28-29H,4,11-12,19-20,23-24H2/t29-/m1/s1 # SMILES : c1ccc(cc1)CN([C@@H](C1CCCCC1)C#Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: NAWHUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.97037603 28.60662120 34.38987225 C 12.82789469 27.49009322 33.97528662 H 12.67347198 24.61408268 31.90583253 H 12.44145819 28.60574907 36.50581931 C 10.31874350 27.02982389 35.34493624 H 10.95983276 27.12798916 36.23347223 H 10.62018199 26.08376088 34.85083177 C 8.87566339 26.92958384 35.78388557 C 8.14650109 25.75347491 35.58047545 H 8.62703336 24.90854274 35.08389090 C 6.81741029 25.65248178 35.99843882 H 6.26380347 24.72882042 35.82849504 C 6.19840429 26.73448791 36.62382955 H 5.16034248 26.66068456 36.94789445 C 6.91674736 27.91572864 36.82981940 H 6.43970768 28.76536465 37.31914289 C 8.24313954 28.01071233 36.41340615 H 8.80136482 28.93459455 36.56736861 C 9.90434240 28.07728852 33.18908673 H 8.89509086 27.67855734 33.37030744 H 10.42282719 27.34520955 32.53467020 H 10.90642592 28.79026018 30.74734938 H 9.52314707 32.87090630 30.71219985 C 10.27177081 30.84957871 30.58745185 H 10.72745512 30.99241375 29.60744130 H 11.99618835 29.36543137 33.58797878 C 12.48599694 29.32110879 35.66457623 C 11.60594224 30.53147965 36.00549163 H 11.59176949 31.21336594 35.13682345 H 10.56743312 30.20701238 36.14803562 C 12.11561895 31.27984395 37.24133608 H 11.48369881 32.15998578 37.43316327 H 12.01449954 30.62925033 38.12737700 C 9.79708349 29.40869836 32.48628454 C 9.12290125 30.47378296 33.10035604 H 8.68479844 30.32284639 34.08741614 C 9.02377244 31.71041818 32.46674464 H 8.49476630 32.52952623 32.95471042 C 9.59907090 31.90254910 31.20688218 C 10.37009445 29.61112451 31.22679041 C 13.44510191 26.49296755 33.64676899 C 14.18790262 25.34393698 33.26056296 C 15.46538047 25.09704407 33.80316302 H 15.87743529 25.80121669 34.52487574 C 16.18829303 23.97033584 33.42138193 H 17.17511576 23.79352269 33.84935421 C 15.65549277 23.06896062 32.49637019 H 16.22401845 22.18759299 32.20062301 C 14.38997025 23.30314519 31.95283946 H 13.96824893 22.60393549 31.23068907 C 13.66034329 24.42788185 32.32784732 H 14.58034094 28.87316021 35.29621145 C 13.58185374 31.69874760 37.08807630 H 13.94078097 32.18465119 38.00775217 H 13.66108475 32.45303663 36.28634130 C 14.46746216 30.49779069 36.73858019 H 14.49346356 29.80348013 37.59616067 H 15.50580184 30.82207586 36.57368817 C 13.95219407 29.75116039 35.50296124 H 14.03497325 30.40762709 34.61818890 NAME = C23H26N4S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C23H26N4S/c1-23(19-7-5-4-6-8-19)13-18(14-23)21-16-28-22(25-21)26-24-15-17-9-11-20(12-10-17)27(2)3/h4-12,15-16,18H,13-14H2,1-3H3,(H,25,26)/b24-15+/t18-,23+ # SMILES : CN(c1ccc(cc1)/C=N/Nc1scc(n1)[C@@H]1C[C@](C1)(C)c1ccccc1)C # Smarts: Unknown # Reference code: NEBDOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.87452193 65.57150133 52.98746110 H 19.83900312 65.34646237 52.51418951 H 18.21426980 64.70045542 52.89177754 C 20.30284191 65.73996482 55.17323776 C 18.76918087 67.48553746 51.19323771 C 18.91374438 66.62627821 50.09576770 C 19.28987754 67.11602161 48.84453827 H 19.40101373 66.42857938 48.00543699 C 19.52791746 68.47991709 48.66713053 H 19.82627469 68.86348151 47.69154612 C 19.38426317 69.34770802 49.75102446 H 19.56937661 70.41485573 49.62454127 C 19.00744101 68.85315125 51.00006224 H 18.89897107 69.54145365 51.83996052 C 18.31709187 66.95966042 52.53665788 C 19.08651724 66.15659316 54.41643516 H 18.20581165 65.93840189 55.03853441 C 18.99154865 67.57492066 53.80678477 H 18.42627648 68.33164031 54.36637536 H 19.98376765 67.97807783 53.56424952 C 16.78310076 67.01429677 52.61890066 H 16.41707162 66.63748865 53.58473590 H 16.42496932 68.04625472 52.49711136 H 16.33181691 66.40590257 51.82267563 S 22.58323253 65.59845753 56.34129438 N 20.35910161 64.44309385 55.64732264 C 21.40340790 66.50866031 55.44889627 C 21.49178921 64.23733854 56.27149002 H 23.86991876 59.36532739 59.14262045 H 25.88551606 58.79492484 60.38351143 C 28.09518029 59.15638057 61.52456495 H 29.10445359 59.06068535 61.93714337 H 27.37205284 59.04418083 62.35340201 H 27.94307088 58.32191337 60.82450312 N 21.81415402 63.03368861 56.83879291 H 21.12437432 62.28253259 56.75575899 N 22.97942525 62.86473529 57.48919863 N 27.98087895 60.43408904 60.84808612 C 23.22063116 61.70343899 58.00947401 H 22.48686039 60.88367682 57.91533010 C 24.43922081 61.40912775 58.73362063 C 24.64064788 60.12732202 59.27450415 C 25.78984041 59.80001096 59.98023639 C 26.81758365 60.75316815 60.17504006 C 26.60599819 62.05201883 59.64214868 H 27.35422478 62.82883397 59.78102142 C 25.45508048 62.36342484 58.94105464 H 25.32258423 63.36883366 58.54288531 C 28.92794734 61.47731218 61.19472254 H 29.80444941 61.01950597 61.66395956 H 29.27471234 62.01355621 60.29960678 H 28.50898454 62.21955028 61.89853426 H 21.59434461 67.54473721 55.19366401 NAME = C9H10N2O2S(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H10N2O2S/c1-11-5-8(14-10-11)9-6(12)3-2-4-7(9)13/h5H,2-4H2,1H3 # SMILES : CN1[N]SC(=C1)[C]1C(=O)CCCC1=O # Smarts: Unknown # Reference code: WEDXUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.19429218 27.63426416 33.08920244 H 23.54751871 27.35129893 31.35002559 H 24.73269781 26.85538343 32.59901877 C 27.93929746 33.39469131 28.98618032 C 28.23806933 31.92267348 28.69073756 O 27.07314626 29.83185064 28.93212181 H 26.96343326 33.66259660 28.55120908 H 28.68571716 34.03969973 28.50138105 H 28.18801647 31.69679737 27.61780339 H 29.26477505 31.67406455 29.01444323 S 25.23934290 31.18979407 32.96907997 N 24.38884658 29.75454521 33.25731235 N 24.59289290 28.92768365 32.26311458 C 25.39151091 29.32902242 31.24040514 C 25.87567472 30.61506678 31.44674630 C 26.73056256 31.41872033 30.65863422 C 27.00521573 32.69854595 31.22169809 C 27.90937082 33.66420409 30.49301717 C 27.30073332 30.95386389 29.40464901 O 26.49296976 33.00789652 32.33364807 H 25.60109458 28.69269143 30.38821494 H 27.58193193 34.68539649 30.72869176 H 28.92208913 33.55600642 30.92037375 NAME = C19H31NO5S:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C19H31NO5S/c1-6-14(21)17(2,3)15(22)10-16(23)20-13-9-12-7-8-19(13,18(12,4)5)11-26(20,24)25/h12-13,15,22H,6-11H2,1-5H3/t12-,13-,15+,19-/m0/s1 # SMILES : CCC(=O)C([C@@H](CC(=O)N1[C@H]2C[C@H]3C([C@]2(CS1(=O)=O)CC3)(C)C)O)(C)C # Smarts: Unknown # Reference code: NEKDIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 29.71879227 41.96915880 52.64154045 O 28.60440563 42.14449040 51.73316715 O 30.98579391 41.49265398 52.11989675 N 29.98714238 43.44153059 53.53406873 C 29.08817815 41.97183014 55.26197732 C 29.96592525 43.22980709 54.98712609 C 29.28343752 44.33308657 55.84164935 C 28.23854717 43.53502621 56.64698054 C 28.99726039 42.58325233 57.60327110 C 29.53913809 41.47260689 56.65237864 C 27.66109907 42.56782745 55.57378320 C 26.94182769 43.27747041 54.41584407 C 26.67573478 41.52671632 56.12740307 C 29.24369457 41.00375603 54.10528632 C 30.67059079 44.52646055 52.99870540 C 30.71575039 44.66191644 51.49397321 C 31.73481905 45.63806365 48.78538642 H 31.00131192 43.06231740 55.32302472 H 30.01415143 44.84707848 56.47581791 H 28.81884999 45.09507045 55.20715518 H 27.49569285 44.16843632 57.14826465 H 29.80469640 43.10766612 58.13047881 H 28.33519185 42.16509929 58.37142298 H 30.63111799 41.36680192 56.69672279 H 29.11074923 40.48906463 56.88253566 H 26.59541842 42.55579651 53.66442830 H 26.05249773 43.79175815 54.80658911 H 27.54795433 44.01786876 53.88762086 H 25.73337262 42.02073221 56.40035580 H 26.42963155 40.77622272 55.36183781 H 27.03341163 40.99169496 57.01332871 H 30.06329207 40.28980112 54.25195461 H 28.32822716 40.46393073 53.83641845 H 31.63289561 44.16225094 51.14443365 H 29.86051287 44.14419866 51.04149389 H 32.69307793 45.95297391 49.21723031 H 31.68260376 44.54283901 48.84627418 C 28.98766035 45.24479329 47.75583042 C 27.53166054 44.99099092 47.38735477 H 29.48600169 45.88998404 47.01336744 H 27.05224836 44.32354782 48.11356487 H 26.95604432 45.92519200 47.37750184 H 27.45910988 44.53089640 46.39356450 H 31.74203426 45.91319153 47.72305080 O 31.18262318 45.34830471 53.76147503 O 31.95431641 46.76921736 51.49118432 O 28.22506218 46.02358975 49.88137117 C 30.74103186 46.14488606 51.07592127 C 30.59192616 46.33347629 49.54358792 C 29.17572288 45.86202900 49.13156853 C 30.62179629 47.85021232 49.23256907 H 29.87628678 46.64472300 51.54380959 H 31.59707664 48.26397576 49.51402767 H 30.45993010 48.03492704 48.16146139 H 29.84300541 48.37890259 49.79683413 H 31.99962807 46.59717466 52.45293896 NAME = C22H28Cl2N2Si:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C22H28Cl2N2Si/c1-21(2,3)25-19(17-13-9-7-10-14-17)20(18-15-11-8-12-16-18)26(22(4,5)6)27(25,23)24/h7-16H,1-6H3 # SMILES : CC(N1C(=C(N([Si]1(Cl)Cl)C(C)(C)C)c1ccccc1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: NEKPIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.74468706 70.06048375 56.28802741 H 12.68467069 69.34206006 55.45920693 H 12.28421309 69.59456519 57.16290482 H 12.15600704 70.94496345 56.01346284 C 14.79498127 70.77050546 55.11860753 H 14.71551276 69.88175973 54.48011119 H 15.85509129 71.04958137 55.14947098 C 14.98838200 69.23626321 57.09995187 H 14.89023255 68.36032896 56.44379706 H 16.05555159 69.46654410 57.20924856 H 14.59093046 68.96179615 58.08389283 C 12.69138387 70.95550406 59.20495674 C 12.85607258 69.81847779 60.00573372 H 13.86492880 69.48776318 60.25181892 C 11.74967420 69.12567670 60.49963991 H 11.89652788 68.24381891 61.12338532 C 10.45972860 69.56701574 60.20406368 H 9.59459086 69.02852852 60.59084827 C 10.28194485 70.71128778 59.42233992 H 9.27698469 71.07185352 59.20213535 Cl 15.30464311 74.18925231 55.68297472 Cl 17.52194735 72.11633276 56.92474086 Si 15.59135954 72.86560882 57.25291821 N 14.38419795 71.63484963 57.39475385 N 15.36990493 73.54650950 58.82746415 C 13.86466797 71.73263223 58.72262897 C 14.38496256 72.74128626 59.47873362 H 14.23072445 71.58097916 54.64089331 C 16.30913662 74.47819275 59.53691396 C 15.56479948 75.52633719 60.38752825 H 15.13326170 75.11127280 61.30186695 H 16.27809520 76.30802275 60.68224283 H 14.76294406 76.00021035 59.80726417 C 17.10898021 75.26478436 58.48414381 H 17.82461563 75.91742752 58.99968155 H 17.68940958 74.61604935 57.81709848 H 16.45169843 75.89830783 57.87580331 C 11.38879755 71.39892684 58.93053653 H 11.25465240 72.29426030 58.32366427 C 13.78832687 73.08104818 60.79848823 C 14.21104982 72.44113834 61.97027454 H 15.01040112 71.70284777 61.90961836 C 12.72875407 73.99716424 60.88009260 H 12.38272057 74.48402795 59.96842569 C 13.60979784 72.72626513 63.19712862 H 13.95019707 72.21714016 64.09891661 C 12.56923499 73.65283590 63.26692948 H 12.09701023 73.87501350 64.22383389 C 12.12505018 74.28367622 62.10210310 H 11.30060734 74.99553477 62.14674115 C 17.27897885 73.67346950 60.42239592 H 17.98167603 74.34962153 60.92883529 H 16.73775149 73.11550947 61.19516593 H 17.85884640 72.96089821 59.82256727 NAME = C4H12N2O4S3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C4H12N2O4S3/c1-11(2,7)5-13(9,10)6-12(3,4)8/h1-4H3 # SMILES : CS([N]S(=O)(=O)[N]S([O])(C)C)([O])C # Smarts: Unknown # Reference code: NEKRIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 119, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.44982031 50.41525662 50.19519165 S 22.82632939 50.11899338 49.54651330 O 23.88159191 49.44885263 50.31530813 H 24.41969285 51.22747252 48.17266348 C 22.36959367 49.07541546 48.17116166 H 21.70174055 49.62704624 47.50275131 H 21.84768455 48.21711975 48.60727496 H 23.28637106 48.75527625 47.66482869 S 22.83215085 51.16549876 53.40542493 C 24.60406249 50.94493724 53.39893510 H 24.88924675 50.44914983 54.33300014 C 22.19418140 49.48404048 53.39706846 H 22.60647895 48.94650649 52.53717932 H 22.47974623 49.02660898 54.35006217 O 22.41362583 51.80997638 54.64142500 S 21.21770948 51.76198821 51.16980332 N 22.61712644 51.89493388 52.03758421 O 20.07549852 51.42488582 51.99177540 O 21.17400884 52.93683196 50.32699655 C 23.56578604 51.56505253 48.76934086 H 23.89473671 52.21228189 49.58952567 H 22.80963367 52.08060200 48.16940950 H 25.03033297 51.95285070 53.35338599 H 24.88216310 50.36197385 52.51434809 NAME = C11H10Cl4O4:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H10Cl4O4/c1-11(2,10(17)18-3)19-9-6(14)4(12)8(16)5(13)7(9)15/h16H,1-3H3 # SMILES : COC(=O)C(Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)O)(C)C # Smarts: Unknown # Reference code: WEFYOV10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 26.08135430 40.91407158 35.55132824 Cl 31.19916590 38.31691007 37.99010395 Cl 26.01665933 37.89711530 36.51998620 O 28.61457527 36.95818207 37.68331441 O 26.83484005 34.74561856 37.75688085 O 27.09800719 34.71887704 35.50535356 C 28.64480083 40.93487439 36.33965543 C 29.79879066 40.35585272 36.89118657 C 29.78296572 39.01603662 37.30259782 C 28.62479459 38.21936956 37.17769127 C 27.46713317 38.81633795 36.64250671 C 27.48642483 40.15134715 36.22389138 C 28.82704002 35.78397911 36.80604487 C 29.79944984 34.88543343 37.57099854 C 29.36305327 36.17234978 35.43542713 C 27.46679848 35.04311233 36.76883672 C 25.84582878 34.00986235 35.40481040 H 29.53584692 35.26740605 34.84239165 H 28.66417410 36.80534798 34.87714856 H 30.31971926 36.69901401 35.54036025 H 29.90089555 33.91595451 37.06452187 H 29.42045578 34.71270278 38.58421802 H 30.78421567 35.36222969 37.62725101 H 25.02463960 34.63490962 35.77744572 H 25.87942283 33.08156184 35.98781644 Cl 31.20920670 41.33082423 37.04097107 O 28.68400017 42.22610436 35.94413997 H 27.79625705 42.45076568 35.59947269 NAME = C22H26O6(2):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H26O6/c1-7-8-14-12-22(27-6)13(2)20(28-19(22)11-16(14)23)15-9-17(24-3)21(26-5)18(10-15)25-4/h7,9-13,20H,1,8H2,2-6H3/t13-,20+,22+/m1/s1 # SMILES : C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1cc(OC)c(c(c1)OC)OC # Smarts: Unknown # Reference code: NEOLIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.53878466 19.49612581 21.33483321 C 7.45929710 18.40404382 23.28431977 C 8.90284173 18.93016026 23.55749140 C 10.89523620 15.97350343 21.32226973 C 9.44153320 16.10952850 21.38389520 C 8.90216640 17.21817672 21.93258695 C 9.69775034 18.42967587 22.33055709 C 9.69228780 19.12485250 19.96578671 C 6.38269041 19.40379717 22.95944784 C 5.21029390 19.38209122 23.71950014 C 2.80816164 19.43774903 25.20169218 H 7.12224303 17.81451390 24.15016637 H 8.91259033 20.02710924 23.54210837 H 8.83754405 15.26048370 21.06871582 H 8.77520071 18.73231117 25.71233785 H 9.50412513 17.32219948 24.91277531 H 8.83487049 18.53533335 19.60453694 H 10.61566873 18.55434174 19.78360468 H 5.10285487 18.64372309 24.51168270 H 2.82797637 18.39345365 24.85055594 H 3.56413837 19.57143362 25.99190577 H 1.81760563 19.66283973 25.60910133 H 6.59611742 23.03892255 19.15532554 H 6.91488152 21.28288825 19.32664238 O 5.56585781 22.17715442 20.65996492 O 3.35750197 22.18103106 22.20141206 O 3.00092497 20.35621629 24.13194229 C 6.53662509 20.33138267 21.92586401 C 5.51168606 21.23955659 21.64926816 C 4.32732043 21.23614209 22.41427550 C 4.18210540 20.29701608 23.45160189 C 6.75161785 22.22642262 19.87182387 C 2.38477370 21.82124399 21.21019884 H 9.74543527 20.06902657 19.41108303 H 7.46148381 20.33807781 21.35692261 H 7.63803607 22.44564843 20.48759376 H 1.84046504 20.91105442 21.50616609 H 1.68479103 22.66158698 21.15079876 H 2.85798586 21.66832839 20.22816313 H 14.42520860 18.93074616 19.50029067 O 11.43235174 14.98016927 20.82410820 C 11.15887433 18.15323750 22.47605299 C 11.73670637 17.04563304 21.97474386 C 9.43924199 18.41964396 24.89545850 C 13.21785320 16.78963277 22.03448340 C 14.07204012 17.50194048 21.01400091 C 13.71044200 18.49008290 20.19432443 H 11.76446108 18.94723469 22.92001185 H 10.43864255 18.81834323 25.10948854 H 13.59611188 17.04654159 23.03865800 H 13.37624331 15.70784299 21.91045060 H 15.10588067 17.14486513 20.97741369 H 12.69966784 18.89708722 20.18409165 NAME = C25H16F6N2S2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C25H16F6N2S2/c1-13-15(11-19(34-13)17-7-3-5-9-32-17)21-22(24(28,29)25(30,31)23(21,26)27)16-12-20(35-14(16)2)18-8-4-6-10-33-18/h3-12H,1-2H3 # SMILES : Cc1sc(cc1C1=C(c2cc(sc2C)c2ccccn2)C(C(C1(F)F)(F)F)(F)F)c1ccccn1 # Smarts: Unknown # Reference code: NEPNEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.34406698 36.19826748 45.21578007 C 18.32490710 34.87267038 46.94817607 C 17.09514865 35.43485877 46.60161311 C 17.07049976 36.36523604 45.56144301 H 18.39496857 34.14394810 47.75574127 H 16.17828066 35.16294171 47.12230366 H 16.13081011 36.83277669 45.25706363 N 23.88407917 36.83480923 36.27151470 C 24.66863063 37.32674296 37.25446206 H 23.43476170 36.83472673 34.26021532 S 23.15680901 35.61806438 38.79157205 F 24.78907979 35.36196858 45.22978895 F 27.27469389 36.07540930 44.83634549 F 26.74679900 35.17731357 42.44017493 C 24.82799718 36.58066992 42.29011575 C 24.06343885 36.73347862 43.41031273 C 24.90799123 36.61549748 44.65621609 C 26.37228331 36.82101031 44.15931560 C 26.29149733 36.45698374 42.64376794 C 23.38755689 35.54346887 40.49628010 C 24.39056190 36.42352333 40.90363920 C 24.96324199 37.13207304 39.80605426 C 24.39223609 36.82004896 38.59282466 C 22.57916849 34.58893292 41.31260104 C 22.62713194 36.96355456 43.52741970 C 21.81352622 36.29233840 44.48856607 C 20.48749662 36.65612267 44.43638627 C 19.46538517 35.25465813 46.25226035 H 22.28226571 33.71366701 40.72187034 H 23.15254709 34.23730525 42.17962148 H 21.66262317 35.06019675 41.69794209 H 22.20605187 35.54767234 45.17687158 H 20.43625405 34.83328997 46.50861976 C 25.68702434 38.26272212 36.99650695 C 25.88610356 38.69465373 35.69088760 C 25.07442554 38.18807014 34.67447624 C 24.09160266 37.26028016 35.02293829 H 26.66960963 39.41874089 35.46739447 H 25.19841218 38.49987233 33.63856218 S 20.23544192 37.86478376 43.21669590 F 24.57835078 37.51471545 45.62591423 F 26.71279680 38.13280948 44.29869188 F 27.10601268 37.27632341 41.90345351 C 21.89612414 37.87208285 42.76175409 C 22.36739880 38.81255947 41.70175063 H 25.75653066 37.86463906 39.92609967 H 26.31245401 38.63924922 37.80455245 H 21.73553745 39.70807952 41.65650047 H 23.39919225 39.13153042 41.89652217 H 22.35541410 38.34278620 40.70709885 NAME = C27H28N2O(2):GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C27H28N2O/c1-3-4-11-20-29-26(22-14-9-6-10-15-22)25(21-12-7-5-8-13-21)28-27(29)23-16-18-24(30-2)19-17-23/h5-10,12-19H,3-4,11,20H2,1-2H3 # SMILES : CCCCCn1c(nc(c1c1ccccc1)c1ccccc1)c1ccc(cc1)OC # Smarts: Unknown # Reference code: NEQGEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.81227577 13.35962350 15.72822477 C 14.58735677 12.24865873 16.78696427 H 14.90418511 11.92813171 15.79516611 C 13.73751050 13.08054621 19.30109012 H 13.35130920 13.37431089 20.27565030 C 13.01224255 13.45947939 18.16902557 H 12.11168758 14.05665331 18.29395187 C 11.63725849 14.16061563 15.79485589 H 11.84465223 15.14778547 16.23829655 H 11.30736117 14.29194033 14.75966645 H 10.83992920 13.66293936 16.36976620 C 12.70325953 15.46472493 24.01940397 H 11.88281110 14.81282298 23.67705174 C 12.17626310 16.88442670 24.23004284 H 11.80289078 17.31595515 23.28994540 H 11.35107154 16.90453925 24.95437476 H 12.96505470 17.55116027 24.60749062 N 16.26701197 10.65058982 20.39756723 H 16.51866825 8.13843049 20.64674740 C 15.29939738 11.88400034 17.91683173 H 16.18643390 11.25882159 17.82872877 C 16.94461789 10.58224534 21.59039069 C 17.69160517 9.37362763 21.95726854 C 17.33767933 8.14826716 21.36442978 C 18.02028896 6.97731589 21.68395854 H 17.72725704 6.03755987 21.21471742 C 19.07351733 7.00162641 22.60144927 H 19.60705695 6.08481857 22.85247994 C 19.44252324 8.21438247 23.18702799 H 20.27339348 8.24994284 23.89225553 C 18.76387155 9.38889068 22.86695557 H 19.08192170 10.32774509 23.31715288 C 15.69065742 11.84390851 20.34915320 C 14.89857529 12.30151592 19.20277831 C 16.78180187 11.77554722 22.29151746 N 15.98837934 12.57860148 21.48156551 C 17.24251671 12.19669431 23.62442347 C 18.14100856 13.26361495 23.79163657 H 18.53040664 13.77754982 22.91228285 C 18.56430651 13.64581706 25.06457860 H 19.26494127 14.47356431 25.17544664 C 18.10693161 12.96014963 26.19122725 H 18.44239341 13.25535822 27.18523769 C 17.22443320 11.88839662 26.03698392 H 16.86794335 11.34394198 26.91143296 C 16.79247541 11.51309870 24.76660704 H 16.10484696 10.67706943 24.64161149 C 15.54893996 13.93169737 21.80820768 H 16.40317314 14.48464110 22.22091862 H 15.27757686 14.42087429 20.86431826 C 14.38234520 13.97068601 22.79886094 H 14.71082487 13.54064824 23.75731885 H 13.57337943 13.31797376 22.43332653 C 13.85660227 15.38985225 23.01509466 H 13.52715103 15.81094755 22.04910716 H 14.68074852 16.03760644 23.36011603 H 13.03706604 15.04699759 24.98309772 NAME = C27H34O:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C27H34O/c1-19-3-7-21(8-4-19)17-27(28,18-22-9-5-20(2)6-10-22)26-14-23-11-24(15-26)13-25(12-23)16-26/h3-10,23-25,28H,11-18H2,1-2H3/t23-,24+,25-,26- # SMILES : OC([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(Cc1ccc(cc1)C)Cc1ccc(cc1)C # Smarts: Unknown # Reference code: NEQYUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.14452464 36.30490659 24.73897576 H 33.49827472 37.06840496 23.27897712 H 33.48636067 35.78897437 21.07914963 H 32.94613154 36.15413662 17.22386557 H 32.92473930 36.27305307 14.75804508 H 35.08761658 33.93106237 24.62933252 H 35.10018592 33.05445828 23.09199640 O 37.22763362 36.33023442 19.36348585 H 37.63793576 35.82557468 18.63863356 C 35.67371346 34.45562604 18.82586811 H 35.67734987 33.66566764 19.58624956 H 34.67302104 34.44455666 18.37682235 C 35.88686683 35.84513106 19.53874813 C 34.92147600 36.91791870 18.94291435 H 33.89881024 36.71369957 19.28977986 H 35.22071874 37.88321289 19.37054587 C 36.69031430 34.08433801 17.77228847 C 36.39710038 34.15577091 16.40260205 H 35.41126969 34.49112418 16.08403431 C 37.34540953 33.81435834 15.44340225 H 37.08055788 33.88327803 14.38645579 C 38.63148727 33.38926760 15.80650379 C 38.92313782 33.30207974 17.17190518 C 37.97209873 33.63923716 18.13719542 H 38.22837000 33.54398175 19.19354548 C 35.67607673 35.70663029 21.09974166 C 35.82773212 37.08304173 21.79871599 H 36.80827118 37.51236768 21.54691583 H 35.06418078 37.78422891 21.43122144 C 35.67365282 36.95224757 23.32474076 H 35.78194782 37.94958657 23.77937309 C 36.75271795 36.01003483 23.88017349 H 37.75516230 36.41799665 23.67482973 H 36.65881602 35.92407879 24.97484575 C 36.59907521 34.63029295 23.22078999 H 37.37776201 33.94930353 23.59921806 C 35.20920934 34.05509291 23.54126263 C 34.12950770 35.00261877 22.99208958 C 34.28057710 36.38569138 23.64851248 C 36.75742040 34.76915333 21.69731003 H 36.69404448 33.76699422 21.24508442 H 37.75064452 35.16806061 21.44982515 C 34.28399827 35.13549515 21.46459024 H 34.13559704 34.14888296 20.99870540 C 34.90367806 37.03100201 17.44218946 C 33.80790538 36.57332970 16.70037509 C 33.79497869 36.63983898 15.30553560 C 34.88129586 37.16612189 14.59863793 C 35.96908167 37.64737810 15.34252713 H 36.82578721 38.07707343 14.81957626 C 35.97844556 37.59085804 16.73280375 H 36.83569288 37.97590053 17.28442804 C 34.88687895 37.22416895 13.09377204 H 35.71736183 36.63664425 12.67530533 H 35.00979532 38.25517898 12.73190759 H 33.95327686 36.83042005 12.67339007 H 39.90871989 32.95779972 17.49019314 C 39.66196420 33.05324816 14.76141945 H 40.06099495 33.96513810 14.29178374 H 39.23454131 32.43805989 13.95788143 H 40.50967376 32.50694299 15.19323744 NAME = C3H3N3O2(2):GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8) # SMILES : O=c1nc[nH]c(=O)[nH]1 # Smarts: Unknown # Reference code: XERBEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.12547586 26.29662849 17.72498825 O 28.50203969 24.19524668 16.83863379 C 28.17355931 24.91843390 17.75857241 H 27.79399575 23.42242895 19.13021864 H 28.39030870 26.73664818 16.84670341 N 27.38219964 26.55267541 19.98652287 C 27.42065661 25.26339827 20.04002538 H 27.14184794 24.75824361 20.96960945 O 27.74984999 28.36878805 18.60493565 C 27.74576532 27.16880787 18.77988520 NAME = C32H21N5O2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C32H21N5O2/c38-37(39)32-28-17-15-26(35-28)30(20-7-3-1-4-8-20)24-13-11-22(33-24)19-23-12-14-25(34-23)31(21-9-5-2-6-10-21)27-16-18-29(32)36-27/h1-19,33,36H/b22-19-,23-19-,30-24-,30-26-,31-25-,31-27-,32-28+,32-29+ # SMILES : O=N(=O)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C/C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)/[nH]2)/c1ccccc1 # Smarts: Unknown # Reference code: NESHOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.01048193 35.42327239 23.47102266 C 33.56770656 25.31458031 31.63072083 C 34.44746382 25.91521109 32.53277404 H 33.56089349 24.23111304 31.51209257 H 35.12687606 25.30286893 33.12531387 N 29.72482045 31.73349140 26.70041246 N 31.56734605 29.99797145 28.39214036 N 27.55812143 30.72528450 28.21926684 C 28.73514589 32.44861563 26.07290860 C 29.37677307 33.28347165 25.10030360 C 30.72689758 33.03957870 25.16527454 C 30.95397160 32.05758292 26.18302443 C 32.18800213 31.53572477 26.56790865 C 32.47317325 30.59354724 27.56076939 C 33.82330915 30.12036030 27.82834488 C 33.71882399 29.22033704 28.84080403 C 32.30275473 29.16296781 29.18535557 C 26.63630968 30.11700856 29.01682806 C 25.27884578 30.52227657 28.67078427 C 25.40258179 31.39665467 27.64088423 C 26.82830082 31.52557687 27.37555173 C 27.36420980 32.35726120 26.37232523 C 26.43630138 33.20390293 25.56988733 C 25.76766789 34.28696887 26.16000893 C 24.90145782 35.08105109 25.40869280 C 24.68903314 34.80381513 24.05711551 C 25.34885595 33.72806185 23.46046219 C 26.21754754 32.93513332 24.21042974 H 28.86015228 33.97815245 24.44855417 H 31.51122698 33.49724369 24.57124071 H 33.04304414 31.91997094 26.01113090 H 34.71914525 30.43415939 27.29948173 H 34.50983165 28.64224736 29.30640208 H 29.53065756 31.07996758 27.46178242 H 24.36474014 30.18441776 29.14611879 H 24.60770746 31.90174871 27.10295508 H 29.58035410 29.57988331 29.08021365 H 25.93641432 34.50499526 27.21453881 H 25.18316176 33.50055669 22.40742258 H 26.72595121 32.08964170 23.74665543 O 25.55885010 27.44552630 30.73254203 O 25.13520223 29.47818031 31.42497913 N 29.39240664 28.92087912 29.83899084 N 25.78934109 28.65604386 30.78141599 C 31.76634425 28.33340804 30.19531313 C 30.39838125 28.24417762 30.49303916 C 29.77263510 27.46837543 31.52130266 C 28.42088700 27.68673641 31.45793957 C 28.17501821 28.61401539 30.39048131 C 26.94730404 29.16598032 30.00542145 C 32.69524857 27.49488006 31.00454647 C 32.69676094 26.09806110 30.87348362 C 34.45256348 27.30428191 32.67216064 C 33.58426236 28.08866093 31.91320896 H 30.30102483 26.83042880 32.21981630 H 27.65614762 27.24620254 32.08597833 H 32.01475929 25.62952569 30.16378704 H 35.13295008 27.78060520 33.37805430 H 33.58425366 29.17286154 32.02548355 NAME = C17H29NO3PS:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C17H29NO3PS/c1-12(2)22(13(3)4,14(5)6)17(19)18-23(20,21)16-10-8-15(7)9-11-16/h8-14,22H,1-7H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)[N]C(=O)P(C(C)C)(C(C)C)C(C)C # Smarts: Unknown # Reference code: NETDUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.64124973 31.12123094 30.38905987 H 24.13438722 30.51361428 29.61990631 H 22.63402495 30.71101054 30.54330239 C 21.48178971 34.39050355 28.27207017 C 22.72300620 34.50666110 27.63162413 H 22.80335270 34.26543253 26.57033680 C 23.86039953 34.92115841 28.32356896 H 24.82575127 34.99831784 27.82783092 C 20.25382963 33.96979202 27.50929183 H 19.70116535 34.84796472 27.14163588 H 19.56367065 33.39432792 28.14005671 H 20.51183326 33.35813729 26.63554196 S 25.22324337 35.65768162 30.62179050 N 25.70118944 34.17080373 31.21259989 O 26.26136880 33.06769479 29.16983038 O 26.20664363 36.23770038 29.72389717 O 24.78748179 36.40405974 31.78852643 C 24.39392463 31.12020340 31.73081115 H 23.53072812 32.13864539 29.99298230 C 23.67757343 31.98739064 32.77559850 H 24.09280650 31.85947774 33.78304878 H 22.62034058 31.69073787 32.81671686 H 23.72787950 33.05107837 32.51313285 C 23.75862210 35.22628138 29.68160155 C 22.53147967 35.12586018 30.34221633 H 22.47137522 35.38356768 31.39885015 C 21.40557446 34.70898393 29.63675048 H 20.44679077 34.63362593 30.15309232 C 27.06528352 30.68292097 33.96174151 H 26.12198449 30.12630816 34.04022624 H 27.83019386 30.00240293 33.56529290 C 26.97948377 30.34718084 30.43375160 H 26.52508169 30.57073064 29.45267042 C 28.48563469 30.61092712 30.29515778 H 28.88847935 29.98114131 29.49011839 H 29.03024318 30.35815334 31.21412741 C 26.67232920 28.89436409 30.81429652 H 25.59800422 28.67277938 30.80862423 H 27.06911844 28.62993755 31.80264092 H 27.14454507 28.22363336 30.08253168 P 26.15666379 31.64078886 31.46230251 C 26.07855135 33.21264513 30.37824334 C 26.93989667 31.95101208 33.10745332 H 26.19840960 32.62541528 33.56342160 H 27.37077967 30.95820290 34.98101200 C 28.25407000 32.73811003 33.00910321 H 28.13816816 33.63601072 32.39138517 H 29.07469233 32.13260150 32.60768405 H 28.54617855 33.06381461 34.01717404 H 28.69729963 31.65478133 30.03358896 NAME = C6H8O3:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/t4-/m0/s1 # SMILES : O=C1CC[C@@H](C1)C(=O)O # Smarts: Unknown # Reference code: XETJIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 7.25756078 16.33432734 20.18442336 H 9.98091779 15.64678811 19.63708787 O 12.38296458 16.33652543 19.20278218 H 10.24181626 18.09312936 18.17620828 O 12.93221997 18.14845774 20.44118490 H 13.81320313 17.87012406 20.12217466 C 10.61948122 17.61847097 20.27277748 H 10.63103158 18.19007533 21.21161047 C 9.69160180 16.40571808 20.38393951 H 9.68562932 15.91257952 21.36288934 C 8.30267858 16.92339371 20.01272614 C 8.45706293 18.31665395 19.39438418 H 8.07492835 19.04020302 20.13361692 C 9.95931768 18.49312912 19.16105132 H 10.29693760 19.53461018 19.20875349 C 12.04252484 17.26284970 19.90874121 NAME = C27H22N2PS:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C27H22N2PS/c28-21-26(27(31)29-22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,30H,(H,29,31) # SMILES : N#C[C](P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=S)Nc1ccccc1 # Smarts: Unknown # Reference code: NETZIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.96584468 29.54559227 34.05441894 C 17.51860818 28.83185545 35.28526299 C 16.69742999 29.89361561 34.85963630 H 17.07599930 30.59745339 34.11548947 C 15.41673573 30.05142556 35.37534940 H 14.79977978 30.88100679 35.03030097 C 14.92508039 29.15358430 36.32656701 H 13.92119741 29.27433251 36.73208960 C 15.73865763 28.10263346 36.74936976 H 15.37052901 27.39493559 37.49254940 C 17.02737787 27.93132468 36.24311858 H 17.65484277 27.11103351 36.57948478 C 22.29206209 23.09869017 32.06410891 H 22.27437306 22.13414908 31.55688121 C 21.10802376 23.81820294 32.23878241 H 20.16451570 23.41881629 31.86799300 C 23.50059711 23.62002362 32.52852549 H 24.42970836 23.07043331 32.37949570 N 20.89416937 30.33314813 32.49683202 C 25.60322615 29.29599898 31.51588032 H 26.34592432 29.78705359 30.88733452 C 24.48170976 28.69955246 30.93495857 H 24.34369280 28.72606202 29.85458930 C 23.53260063 28.07059334 31.73518330 H 22.66245805 27.60321263 31.27436084 S 19.91065336 26.50162777 35.73997974 P 22.40425409 27.22034787 34.13285431 C 20.99007348 29.36458139 33.15313820 C 20.97907214 28.22567687 33.97527107 C 19.83710093 27.89634824 34.78619348 C 22.33150974 25.56677889 33.37223668 C 23.52527466 24.85799349 33.17007389 H 24.47784950 25.27911778 33.49255085 C 21.12310911 25.04842970 32.89415112 H 20.19998357 25.60377356 33.04849938 C 23.04710132 27.14799650 35.82959082 C 23.01708194 28.33438831 36.57758723 H 22.56758383 29.23156138 36.15141465 C 23.53540504 28.35439591 37.87042584 H 23.49952769 29.27619665 38.45044144 C 24.08822098 27.19723828 38.42249622 H 24.48883960 27.21323957 39.43577330 C 24.11637357 26.01649531 37.67786538 H 24.53462055 25.10743575 38.10954712 C 23.59929004 25.98765566 36.38381932 H 23.59788841 25.05494066 35.82244194 C 23.69153291 28.04511778 33.12977937 C 24.81909948 28.63914222 33.70787890 H 24.95824882 28.61675746 34.78740185 C 25.77172284 29.26194659 32.89950760 H 26.64685995 29.72274495 33.35703177 NAME = C27H35NO5:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C27H35NO5/c1-7-20(21-15-11-12-16-23(21)31-17-19-13-9-8-10-14-19)24(29)22-18-32-27(5,6)28(22)25(30)33-26(2,3)4/h7-16,22,24,29H,17-18H2,1-6H3/b20-7+/t22-,24-/m0/s1 # SMILES : C/C=C(\c1ccccc1OCc1ccccc1)/[C@@H]([C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C)O # Smarts: Unknown # Reference code: NEVYET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 38.15217573 41.69225576 44.47852156 C 37.04098707 43.67599322 45.55213306 H 37.01858490 44.18401238 44.57970461 H 37.18677050 44.42993201 46.33551909 H 36.07770856 43.17989122 45.70866295 C 37.17947872 40.78444430 44.19289028 O 37.22647862 40.02499162 43.21987866 O 36.17494896 40.82554976 45.10189707 C 35.08394618 39.82576933 45.07710340 C 34.25606582 39.97879792 43.79929507 H 34.83609970 39.69980445 42.91434031 H 33.91397144 41.01635935 43.68751135 H 33.36908822 39.33338770 43.85817610 C 35.65558270 38.41619154 45.24267190 H 36.23748789 38.11391071 44.36660578 C 38.32726866 41.99040754 46.96606435 H 37.39780866 41.47746139 47.23446158 H 38.54974064 42.74620717 47.72955777 C 34.26324433 40.22454454 46.30469530 H 34.86791562 40.15090512 47.21782213 H 33.39559651 39.56106373 46.41042952 H 33.90002749 41.25618379 46.21083165 H 34.83211167 37.70236542 45.37974944 H 36.30031400 38.36595293 46.13005817 O 39.43936281 43.34861848 45.36526355 C 39.25466582 41.91861433 43.53315827 H 38.85739119 41.89227930 42.50957432 C 39.68122628 43.32502524 43.95379545 H 40.74337492 43.52575370 43.78793056 H 39.09213471 44.09518488 43.43098666 C 40.40377569 40.88468963 43.66840789 H 40.88690066 41.04771246 44.64757486 O 39.93019140 39.54127149 43.65727101 H 39.02530012 39.53867756 43.27469086 C 41.45818093 41.11035999 42.59314809 C 42.68020172 41.55277882 42.93070109 H 42.87590993 41.72186733 43.99524961 C 43.80640122 41.85532928 41.99572280 H 43.56393205 41.59026798 40.95982212 H 44.71963341 41.31430334 42.28656634 H 44.05858005 42.92767410 42.02315216 C 41.08320522 40.80345227 41.18327841 C 40.68791003 41.82586861 40.29323760 C 40.35748752 41.53034347 38.96606225 H 40.07012259 42.31926205 38.27410027 C 40.40114955 40.20673495 38.52077535 H 40.14150612 39.98514550 37.48548724 C 40.77074032 39.18282034 39.38818511 H 40.79910624 38.15006407 39.04306716 C 41.10846884 39.48879363 40.70870895 H 41.39807378 38.70089118 41.40220347 O 40.65208313 43.08611512 40.83088987 C 40.14729242 44.16274385 40.02923592 H 39.18521718 43.88100754 39.57155452 H 40.86240497 44.38685333 39.21735191 C 39.96313257 45.34111705 40.94434865 C 41.06213558 45.89441630 41.61417385 H 42.05822627 45.48620701 41.43859923 H 39.14601620 41.26243510 46.93807610 C 38.68760310 45.86029721 41.18683616 H 37.82595262 45.42727977 40.67603092 C 38.50771260 46.91354209 42.08615248 H 37.50797774 47.30760489 42.26855305 C 39.60576220 47.44940673 42.75904727 H 39.46755964 48.26387914 43.46981832 C 40.88419620 46.93789498 42.52009993 H 41.74425261 47.35409139 43.04453609 NAME = C15H12N2O(3):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12N2O/c1-2-4-13(5-3-1)18-14-8-6-12(7-9-14)15-10-11-16-17-15/h1-11H,(H,16,17) # SMILES : c1ccc(cc1)Oc1ccc(cc1)c1n[nH]cc1 # Smarts: Unknown # Reference code: NIBFIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.72309549 40.99653513 48.51194112 N 14.51989755 42.00666553 48.90324068 C 15.04644500 42.48919774 47.76154504 C 14.56433111 41.75841867 46.64055320 C 13.71467722 40.80587778 47.16653806 C 15.97685317 43.62269097 47.78986777 C 16.21495843 44.32475798 48.98482286 C 17.09256236 45.40152897 49.02684281 C 17.75971145 45.79432395 47.86134558 C 17.53648508 45.11643756 46.66318044 C 16.65095479 44.04258857 46.63269052 H 13.21671463 40.47426193 49.21524800 H 14.78975217 41.90630410 45.59171644 H 15.68870844 44.01750867 49.88724357 H 18.06226004 45.43975851 45.76592729 H 16.49530324 43.51757535 45.69056542 H 17.25863015 45.94224949 49.95768804 H 19.94227001 45.05917646 49.24689993 H 21.64657830 45.60697987 50.96737849 C 19.49351415 47.13127051 48.83039597 C 20.16557016 46.09693697 49.48965403 C 21.12184110 46.41327837 50.45462610 C 21.41622649 47.74397297 50.75873887 C 20.74460441 48.76677004 50.08541528 C 19.78153511 48.46639999 49.12327150 O 18.58420664 46.90489128 47.81399872 H 22.16515469 47.98188348 51.51307476 H 20.96678130 49.80941502 50.31278395 H 19.24608499 49.25041932 48.58947684 NAME = C27H23ClN2O2S:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C27H23ClN2O2S/c28-20-12-9-13-21(18-20)30-27(33-25(29-30)19-10-3-1-4-11-19)24(31)22-14-5-6-15-23(22)32-26(27)16-7-2-8-17-26/h1,3-6,9-15,18H,2,7-8,16-17H2/t27-/m1/s1 # SMILES : Clc1cccc(c1)N1N=C(S[C@]21C(=O)c1ccccc1OC12CCCCC1)c1ccccc1 # Smarts: Unknown # Reference code: NIGVIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.64094164 24.36883842 25.53002369 C 4.34606452 23.24380007 25.60463584 C 4.05160377 23.92974505 24.40882603 C 6.38773387 24.43074858 23.99152398 C 6.76940849 23.09938118 23.31246738 C 5.67647761 23.35180874 26.21504829 C 3.32346032 22.52713947 26.25261414 C 2.03838204 22.50455632 25.73729575 C 6.55351393 23.14274327 21.79603762 C 2.75027404 23.91537913 23.89149274 C 1.75616765 23.21041593 24.55646088 C 7.29846522 24.31836474 21.15593918 H 6.20299277 22.26964819 23.76085378 H 7.83136823 22.90646972 23.52801791 H 3.57760012 22.01424513 27.17963550 H 1.24897406 21.95550431 26.24825395 H 5.47674661 23.22488745 21.58070972 H 6.88645403 22.19013449 21.35958487 H 2.54330238 24.46900051 22.97698544 H 0.74395257 23.20837973 24.15196821 H 7.09685817 24.35261092 20.07540406 H 8.38557056 24.16366256 21.26600229 Cl 1.71585587 27.50664634 25.57734711 C 7.10551415 25.60940101 23.33086971 C 4.22942128 26.60221268 26.00742294 C 5.25693943 26.10352784 26.81277641 C 3.00914913 26.92696266 26.59303787 C 6.90441831 25.64564147 21.81209094 C 2.80498803 26.80671227 27.96702940 C 3.85635677 26.34703438 28.76216557 H 7.49447335 26.47250492 21.39144288 H 5.85015400 25.86845585 21.58724307 H 1.84320992 27.07081548 28.40186744 H 8.17610492 25.51350648 23.56688872 H 6.76121679 26.53945250 23.80203464 H 4.37887825 26.72127195 24.93838860 H 3.71052305 26.25079052 29.83774484 S 8.38126442 23.89533437 25.87710043 O 6.00651203 22.76846039 27.23684426 H 10.90054691 23.91023675 26.68052250 N 6.50094298 25.72195875 26.20836108 N 7.59508846 26.15450173 26.89795648 C 8.63197406 25.39524794 26.78520772 C 9.93195042 25.72342970 27.36000855 C 11.02057366 24.84553742 27.22926411 C 5.07690211 25.98895699 28.19592353 C 10.11026573 26.92705705 28.06875478 C 11.34347615 27.23179180 28.63226868 C 12.42212375 26.34997473 28.50023860 C 12.25485238 25.15695485 27.79699201 H 5.89039314 25.60390970 28.80736286 H 9.26765366 27.60958719 28.16589953 H 13.38756707 26.59466173 28.94247982 H 13.08868535 24.46382077 27.68773129 H 11.46828415 28.16642088 29.17919364 NAME = C24H21NO3S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C24H21NO3S/c1-16-8-13-22-21(14-16)24(26)20-7-5-4-6-19(20)23(29(22,27)28)15-17-9-11-18(12-10-17)25(2)3/h4-15H,1-3H3/b23-15+ # SMILES : Cc1ccc2c(c1)C(=O)c1ccccc1/C(=C\c1ccc(cc1)N(C)C)/S2(=O)=O # Smarts: Unknown # Reference code: NIGYAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.31876887 28.54946784 35.91283349 C 26.79283135 29.37368545 36.60032298 H 26.85136191 29.95591374 35.66927398 H 25.92564398 29.73078201 37.16764040 H 26.60677097 28.32867946 36.31496870 C 28.06645622 30.09060088 38.65896467 H 27.13769579 30.45972859 39.09315475 C 29.23098962 30.24995068 39.43486485 O 27.82899329 31.03891872 41.16339667 H 28.70527237 33.36031040 41.74108089 C 28.06245520 29.50133983 37.39748055 C 28.98304697 30.96043674 40.74858788 N 31.14949310 27.12931637 47.49866065 C 32.03996527 26.70728103 45.27045740 H 32.46765912 25.75834730 45.58429712 C 32.21172883 27.11419256 43.95879231 H 32.77433494 26.47313246 43.27822079 C 31.62290292 25.83281453 47.94828779 H 31.09238336 24.99635437 47.46012631 H 31.46645181 25.75123898 49.02805715 H 32.69963379 25.71337382 47.75732834 S 32.06491212 29.82648666 39.66649965 O 32.75262167 28.59467283 39.29937321 O 32.66259670 31.10860717 39.32331489 C 31.70393170 29.81464881 41.40463119 C 30.43709443 29.76141624 38.89346375 C 31.31097142 27.50647990 46.18624372 C 29.68099739 32.95893566 42.01067766 C 31.68832682 28.32929278 43.46933401 C 31.27553480 31.13420410 41.89860835 C 30.93827588 29.10718824 44.37797762 H 30.47342700 30.03358283 44.04777943 C 32.13413226 31.86647093 42.73313200 H 33.08694722 31.42217243 43.01779971 C 31.91908037 28.65882711 42.07801997 H 32.33366241 27.84714001 41.47350092 C 30.74742589 28.71077917 45.68889262 H 30.14178985 29.34060497 46.33588722 C 30.03764974 31.68877164 41.52888656 C 30.44837048 29.14733315 37.63692048 H 31.38724126 28.74454905 37.25988076 C 30.55106436 33.68687996 42.81299985 H 30.27096315 34.68271971 43.15533030 C 31.78146254 33.13437050 43.18137322 H 32.46864267 33.69602599 43.81394633 C 30.29108495 27.89891339 48.38134676 H 30.61238835 28.94948946 48.43385899 H 30.35409429 27.48202753 49.39098040 H 29.23293222 27.87811877 48.06671254 NAME = C21H34O3:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C21H34O3/c1-18(2)9-7-10-19(3)13(18)8-11-20(4)14(19)12-15-21(5,24-15)16(20)17(22)23-6/h13-16H,7-12H2,1-6H3/t13-,14+,15-,16-,19-,20+,21-/m0/s1 # SMILES : COC(=O)[C@H]1[C@]2(C)CC[C@@H]3[C@]([C@H]2C[C@H]2[C@]1(C)O2)(C)CCCC3(C)C # Smarts: Unknown # Reference code: NIJLIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.42523012 28.57293407 14.59208818 C 11.99386475 28.67426528 13.17548790 C 11.55867784 29.25734962 17.01675403 C 12.39137993 29.08980994 15.68901423 C 10.91818936 27.94452859 17.50132610 C 10.17973314 28.04885884 18.80984363 C 10.28516047 29.22419305 19.69568595 C 10.08205666 29.05768239 21.18033306 C 13.31217628 29.16050579 18.93354699 C 13.54937017 28.07702123 15.83225310 H 11.14423616 27.52967581 14.79791334 H 10.49264422 29.16181861 14.64098267 H 12.84426085 27.98533911 13.05140872 H 11.23502801 28.33404435 12.45492417 H 11.68068749 27.16152749 17.63124229 H 10.21835863 27.55916550 16.74562260 H 9.95571275 27.08506921 19.28512878 H 9.43883368 28.19031870 21.37031749 H 11.04068387 28.91646231 21.69499549 H 14.17254272 28.94131896 18.29330491 H 12.90667817 28.20064952 19.27762988 H 14.84570765 29.02372507 13.64170692 H 13.26253655 27.22810329 16.46476140 H 14.45500519 28.51366309 16.26606554 H 13.83287601 27.65757877 14.86060719 O 12.37758019 31.09242646 21.15882770 O 10.98900293 32.57134972 20.15562776 C 12.41692278 30.10230002 12.84121840 C 13.42854590 30.71415107 13.83792017 C 12.86343621 30.52666308 15.28478685 C 12.26019631 30.00921879 18.19565189 C 13.72146825 31.14239968 16.39560912 C 12.90056711 31.31334682 17.67169292 C 11.09876626 30.42378310 19.17184591 C 11.57971403 31.34913537 20.27770094 C 13.51233052 32.22243147 13.52506545 C 14.83291088 30.11866023 13.61859601 C 11.39379497 33.54360052 21.13984673 H 12.83750695 30.15135540 11.82402872 H 11.51687196 30.74166213 12.83171167 H 11.92622701 31.11814214 15.26952757 H 14.09605167 32.12858249 16.09017035 H 14.61642817 30.53180221 16.58841882 H 12.09841138 32.04069638 17.46106339 H 13.52000972 31.75777030 18.46669942 H 10.72505554 29.91716158 16.71635620 H 10.39317900 31.01519557 18.57323201 H 9.59676333 29.94410822 21.61422809 H 13.67618824 29.69440951 19.81826996 H 12.56712346 32.73250315 13.76175367 H 13.71548593 32.37437253 12.45503937 H 14.31641171 32.72349316 14.08005713 H 15.54532222 30.47359971 14.37568511 H 15.21848812 30.42949672 12.63675712 H 11.16584346 33.18780499 22.15221404 H 10.82142509 34.44634239 20.90989539 H 12.47089216 33.74022601 21.06736799 NAME = C7H9NO2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H9NO2/c1-4-6(5(2)9)3-7(10)8-4/h3H2,1-2H3,(H,8,10) # SMILES : O=C1NC(=C(C1)C(=O)C)C # Smarts: Unknown # Reference code: XIMHIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.12561998 30.00450384 30.97564688 H 20.20640220 32.75928788 30.01142573 N 16.03186833 33.23211273 31.78807310 H 15.51416052 34.09110456 31.94291159 C 17.39437053 33.16471684 31.51014365 C 17.76946187 31.85451754 31.35737356 C 16.54831961 30.99021303 31.55216661 H 16.30796575 30.38057533 30.66896882 H 16.65313922 30.27987218 32.38518770 C 15.42260110 31.97292341 31.83632867 C 18.13414527 34.45639249 31.43762850 H 19.19360547 34.32087364 31.21870996 H 17.70126824 35.10013376 30.65700900 H 18.04662851 34.99966419 32.39068268 C 19.05961299 31.23371168 31.06093225 C 20.31634691 32.06455686 30.85603691 H 21.14481194 31.38057325 30.64777986 H 20.55822805 32.65561355 31.75063391 NAME = C13H14N2O2(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H14N2O2/c1-13(2,11-5-3-9(7-16)14-11)12-6-4-10(8-17)15-12/h3-8,14-15H,1-2H3 # SMILES : O=Cc1ccc([nH]1)C(c1ccc([nH]1)C=O)(C)C # Smarts: Unknown # Reference code: NIQBAR01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.40913818 22.27022919 20.63677323 O 33.87304127 29.44557234 20.33005231 O 32.25413966 23.22907040 22.43695447 C 34.98917880 23.24776157 19.96284959 H 34.74923942 22.62036805 19.11083099 N 35.51909358 27.54161632 21.65855116 C 36.24744883 26.81771447 22.55707170 N 34.83643764 24.30759762 21.92012503 C 34.16665945 23.45389183 21.07189840 C 34.95244194 28.63901870 22.26808725 C 34.12416597 29.56129946 21.52755878 C 36.99742031 25.56889139 22.13894113 C 36.04674484 24.65374578 21.39355919 C 36.14955328 27.47041979 23.79013593 H 36.61851691 27.15190868 24.71397959 C 36.16428287 23.99999050 20.16275849 H 37.01287695 24.06255523 19.49135101 C 37.54786693 24.82941067 23.37925735 H 36.74914936 24.54947929 24.07752530 H 38.27187855 25.45624423 23.91657994 H 38.05772721 23.91157037 23.06244582 C 35.34141597 28.61084784 23.60859534 H 35.06064475 29.34194249 24.35946942 C 38.18402324 25.96778118 21.23277120 H 38.76996974 25.08406373 20.94722874 H 38.84377775 26.65611172 21.77470629 H 37.84924474 26.47035003 20.31666003 H 34.42838951 24.64831278 22.78554708 H 35.35145524 27.31153027 20.68359729 H 33.71655740 30.40882142 22.12774996 NAME = C16H29N7P:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C16H29N7P/c1-20-9-12-23-13-10-21(2)24(20,22(3)11-14-23)19-18-17-15-16-7-5-4-6-8-16/h4-8,24H,9-15H2,1-3H3 # SMILES : CN1CCN2CCN([P@@]1([N]/N=N\Cc1ccccc1)N(C)CC2)C # Smarts: Unknown # Reference code: NISSIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.20024787 25.51152786 24.90131494 C 28.77806381 24.09767203 25.31753133 H 28.23899599 23.60915060 26.12957468 H 30.10348099 29.16986246 19.11441911 C 28.88561124 25.78971308 23.58783976 H 28.42684013 26.60946304 23.03563045 N 30.04533733 26.46278046 21.02159781 H 32.33201140 25.50205511 18.16974442 C 30.16688211 25.35920581 23.21717000 C 30.05092392 23.65642662 24.95260489 H 30.51059397 22.81793341 25.47702236 C 30.73505623 24.28247822 23.90911330 H 31.72740797 23.92806248 23.62260023 C 30.69313334 30.06068887 18.86034659 H 30.32207726 30.45935566 17.90016932 C 33.05852316 30.76759829 18.48438788 H 33.95935060 30.64663420 19.10315834 H 32.60529983 31.72405213 18.78998489 C 33.47986692 30.84791419 17.00256732 H 32.60993545 31.11381594 16.38373601 H 34.19674071 31.68690391 16.90195586 C 32.15720827 25.98230982 17.20125130 H 31.18051490 25.64165628 16.82634204 H 32.94160598 25.64966380 16.49968933 C 31.97069115 28.24256874 16.17144803 H 31.28479581 29.07154630 16.39544447 H 31.45816730 27.61916112 15.42233193 C 33.26758859 28.81515725 15.56553836 H 33.90769953 27.99192554 15.21455467 H 32.98905429 29.39482482 14.66314933 C 35.10048700 27.86364825 17.92031161 H 34.74666792 27.02782512 17.29950820 H 36.08090530 27.55523433 18.31629450 C 35.27518209 29.10857170 17.02596133 H 35.75402887 29.91425813 17.60236498 H 35.98594661 28.84388351 16.21800490 N 32.10943686 29.70358124 18.79631567 N 32.16328931 27.43346966 17.37197673 N 34.04437594 29.62685018 16.47465154 P 32.54633019 28.09063164 18.85597320 H 30.52367342 30.82004221 19.63900788 C 34.79863972 28.34212569 20.34987792 H 35.49028204 27.53904496 20.64705934 H 34.00861843 28.40145602 21.10562206 H 35.35570492 29.29564037 20.34031488 C 30.93352654 26.05363628 22.12321038 H 31.44915937 26.95091901 22.51475734 H 31.74459361 25.41241065 21.73725973 N 34.19861179 28.04195875 19.05338359 N 31.93849321 27.26817795 20.10229344 N 30.57221686 27.06443263 20.04786919 NAME = C29H18O6:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C29H18O6/c30-18-5-1-3-14-25(18)22(34)11-13-12-23(35)26-16(4-2-6-19(26)31)29(13)17-8-10-21(33)27-20(32)9-7-15(24(17)27)28(14)29/h1-10,13,30-31,33H,11-12H2/t13-,29-/m1/s1 # SMILES : Oc1cccc2c1C(=O)C[C@H]1[C@@]3([C]2[C]2C=CC(=O)c4c2c3ccc4O)c2cccc(c2C(=O)C1)O # Smarts: Unknown # Reference code: NODJOG01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.85367858 25.71303192 27.14369943 H 13.11934865 25.77144039 26.34012634 H 13.42320776 27.65654971 27.90816063 C 16.37513637 23.18887488 28.52666968 C 17.28612968 23.19134629 29.59965421 H 17.92054508 22.31718293 29.73913233 O 16.28419423 22.13388439 27.70195174 H 15.58148474 22.38731275 27.02795130 C 17.39242299 24.29005413 30.46638172 H 18.12619473 24.25572610 31.27263106 C 14.60982690 24.45153910 27.22365478 C 14.02848969 26.75507494 28.01010057 C 14.99252300 26.64703596 29.07190878 C 15.70343235 25.39899014 29.19298095 C 15.56068612 24.32905668 28.31533884 H 17.92209949 27.88774625 29.12823480 H 20.00171344 29.19528237 29.40579416 C 15.27317677 31.08003376 29.00401061 H 15.26426891 31.63038133 28.06311477 C 15.23829746 29.68161531 28.97923802 H 15.28533144 29.16055705 28.02561872 C 16.58514916 25.40981845 30.26774206 C 16.38781000 26.72443668 31.01694097 C 17.69595996 27.48188392 31.22896158 C 18.34133666 28.02626719 30.12385234 C 19.51579645 28.77097511 30.28471628 C 20.06650149 28.99192455 31.53820635 H 20.97268298 29.57989865 31.67325214 C 19.44837593 28.43837543 32.66812109 C 18.25929149 27.65770011 32.51661317 C 17.69693145 27.00945783 33.69053023 C 16.55792925 26.04575436 33.48182278 H 16.02285669 25.93616476 34.43368283 H 17.00939540 25.06349887 33.26295323 C 15.60346574 26.42924363 32.34884335 H 14.97285216 25.55489205 32.13782727 C 14.62347810 27.55295716 32.75255163 H 13.74995155 27.49639123 32.08641748 H 14.27564034 27.37915844 33.77852847 C 15.14520760 28.97040114 32.70466156 C 15.30226502 29.63766979 31.41460628 C 15.40772558 31.06051310 31.41338000 C 15.36763871 31.77121125 30.19922882 H 15.42973985 32.85757038 30.23420491 C 15.25580505 28.93928063 30.16832249 C 15.43952643 27.49893166 30.06729707 O 19.99304600 28.63840721 33.87055913 H 19.39538726 28.13964294 34.52142572 O 18.16662485 27.17918454 34.83344689 O 15.33353409 29.58119761 33.77870568 O 15.51731502 31.75419671 32.54582150 H 15.52743690 31.05531772 33.28548242 NAME = C24H30O2(2):GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C24H30O2/c25-23(15-7-1-8-16-23)21-13-5-3-11-19(21)20-12-4-6-14-22(20)24(26)17-9-2-10-18-24/h3-6,11-14,25-26H,1-2,7-10,15-18H2 # SMILES : OC1(CCCCC1)c1ccccc1c1ccccc1C1(O)CCCCC1 # Smarts: Unknown # Reference code: NOFZAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.72416898 20.82337738 17.26596287 H 24.36844668 20.05054732 17.37118353 H 25.95756723 20.23239988 21.41104740 H 26.25580939 20.03569178 23.83041910 H 25.55589938 20.22700355 19.51831806 C 26.44785093 22.85790809 19.22305464 C 26.33346519 22.90996426 17.69538518 H 25.59174786 23.67543883 17.42268426 C 25.91526971 21.55861580 17.10716432 H 25.78179079 21.64212273 16.01823401 C 24.62896920 21.04497479 17.76320187 H 23.79450137 21.71685626 17.51412884 C 24.77741349 20.96962395 19.28610513 C 24.76878767 24.80568303 21.79317654 C 23.47210286 25.36774093 21.74142833 C 23.36622448 26.73360683 21.43919200 H 22.38390325 27.20117092 21.40904250 C 24.47759193 27.52940493 21.17122705 H 24.34306656 28.58471406 20.93439795 C 25.74998895 26.96735707 21.21074714 H 26.63432050 27.57038310 21.00586941 C 25.88122708 25.62025782 21.53272472 H 26.87303055 25.17242319 21.59925757 C 22.18833276 24.56645112 22.03466266 O 22.35536899 23.15854240 21.72476475 H 23.01831553 22.79232307 22.33782849 C 21.79976271 24.72587467 23.52417776 H 21.71665310 25.80376097 23.73653168 H 22.62561034 24.35494886 24.14995047 C 20.48919917 24.01529369 23.88062404 H 20.63052535 22.92624668 23.80057152 H 20.23821561 24.22105272 24.93179525 C 19.34315569 24.44544932 22.95940797 H 19.11084268 25.51011339 23.13818852 C 19.71398534 24.24740157 21.48586001 H 18.90354956 24.60824980 20.83552269 H 19.83459833 23.17463402 21.27558404 C 21.00895373 24.98715903 21.13311419 H 20.83415360 26.06581396 21.23924655 H 21.29293547 24.81385017 20.08504174 C 25.09459231 23.41388071 22.26011740 C 25.33327809 22.29564303 21.41738089 C 25.75679196 21.10453995 22.02895575 C 25.92864892 20.98531783 23.40701476 C 25.67660045 22.07833193 24.23036606 H 25.80177274 22.00719679 25.31053527 C 25.27197149 23.27741092 23.64888419 H 25.09881870 24.15366103 24.27435778 C 25.14750681 22.35093070 19.88915595 O 24.12228957 23.28213433 19.53008871 H 23.37022525 23.14002293 20.14635996 H 26.67989966 23.85480787 19.61894337 H 27.27018776 22.18845204 19.52281919 H 23.84567249 20.61469467 19.75351307 H 27.29483097 23.23437347 17.26924293 NAME = C30H27N3O7:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C30H27N3O7/c1-15-26(38-16(2)34)27(39-17(3)35)28(40-18(4)36)30(37-15)33-24-12-8-7-11-21(24)25-29(33)32-23-14-20-10-6-5-9-19(20)13-22(23)31-25/h5-15,26-28,30H,1-4H3/t15-,26-,27+,28+,30-/m0/s1 # SMILES : CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](O[C@@H]1n1c2ccccc2c2c1nc1cc3ccccc3cc1n2)C # Smarts: Unknown # Reference code: NOKKAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.04603608 26.11350925 28.03722154 O 31.99826667 28.05288574 27.30438597 N 29.76288910 26.19969213 25.43885184 N 28.68129501 28.23737123 24.80246438 N 30.65121170 28.22650249 22.66615662 C 29.02440219 26.04305167 26.66957416 H 28.07294002 26.58911769 26.52051430 C 29.73848705 26.68866068 27.87381091 H 29.84457900 27.76745016 27.69462309 C 27.94768181 24.39853128 27.99926155 H 26.98084331 24.92058828 27.85205050 C 27.72513313 22.89929854 28.04783972 H 28.68094485 22.37406629 28.17473975 H 27.25875354 22.55698683 27.11656481 C 32.11143538 26.91554955 27.70351127 C 33.39923074 26.16234300 27.87281074 H 34.22475268 26.87061334 27.98406020 H 33.56808982 25.56257092 26.96670533 H 33.35230869 25.47747362 28.72608705 C 29.58541900 27.31175241 24.63502457 C 30.58436061 27.29193234 23.58330163 C 30.86266745 25.46558401 24.95480117 C 31.42090109 24.27681439 25.42570355 H 31.01758201 23.77778619 26.30161793 C 32.51610546 23.75726396 24.73251310 H 32.96623529 22.82927065 25.08568661 C 33.04777183 24.39090987 23.59823476 H 33.90297255 23.95168452 23.08631702 C 32.48273975 25.57228374 23.12531926 H 32.87669856 26.08012244 22.24579471 C 31.38711236 26.11154900 23.80287277 O 29.67616890 26.90056220 30.26502451 O 27.83659234 27.92646319 31.14501905 O 27.60608415 24.79791896 30.33479995 O 29.17736831 24.04506504 31.80902615 C 28.91937727 26.43171419 29.13381505 H 27.97950199 27.00343771 29.08053987 C 28.58941718 24.94661322 29.28934488 H 29.49216230 24.37856403 29.55253185 H 27.06733661 22.63726498 28.88460764 C 29.00606055 27.61738012 31.22095620 C 29.93187607 27.92234306 32.36555028 H 30.15903541 26.98696916 32.89602343 C 28.03802956 24.37666596 31.56424951 C 26.89848019 24.42450725 32.54469890 H 27.18651777 23.92048334 33.47059654 H 25.99700030 23.96635546 32.12107696 H 26.65976400 25.47669855 32.75487314 C 29.71095796 29.22185778 22.78232725 C 29.71075551 30.25813082 21.84346668 H 30.46104294 30.22806127 21.05263421 C 28.78326852 31.30494736 21.90806887 C 28.77195438 32.36768450 20.95663293 H 29.51238431 32.35729486 20.15565435 C 27.85207699 33.38262683 21.04360168 H 27.85527008 34.18829852 20.30964744 C 26.88891122 33.39220014 22.09027945 H 26.16562506 34.20578285 22.14557538 C 26.86595686 32.38791607 23.02627534 H 26.12746347 32.39614440 23.82906151 C 27.80303624 31.31454159 22.97298569 C 27.80161996 30.27732528 23.91598548 H 27.07119053 30.26861120 24.72580611 C 28.72427770 29.23228608 23.85148951 H 29.45335686 28.62756864 33.04955499 H 30.88220888 28.32747780 31.99842627 NAME = C20H22N4O3S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H22N4O3S/c1-22-18-13-7-6-12-17(18)21-20(23-14-8-3-9-15-23)24(28(22,26)27)19(25)16-10-4-2-5-11-16/h2,4-7,10-13H,3,8-9,14-15H2,1H3 # SMILES : O=C(N1C(=Nc2c(N(S1(=O)=O)C)cccc2)N1CCCCC1)c1ccccc1 # Smarts: Unknown # Reference code: NOKMOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.74446894 9.27196211 23.26138010 H 9.87127950 6.60742090 22.90887307 S 11.57954785 6.84429142 25.98767118 O 11.63137150 5.40108087 25.99520973 N 10.66881237 7.32290671 24.70199341 N 10.55326349 7.38595875 27.29596078 N 8.45596834 6.46268559 27.86157684 N 8.50095144 8.19084850 26.31757081 C 9.13273238 7.36673346 27.09404513 C 9.17830858 9.09466308 25.51937374 C 8.73757285 10.42842151 25.43085642 H 7.88611542 10.73036069 26.04028983 C 9.38127718 11.33619744 24.59655313 C 10.46797486 10.93819094 23.81017498 C 10.90221734 9.61559118 23.86073993 C 10.26552615 8.70195508 24.69954130 C 9.82207511 6.36479468 23.97742976 H 10.21381471 5.35612123 24.13326593 H 8.77504828 6.41360048 24.31300133 C 9.03230518 5.20906349 28.35184483 H 10.12312812 5.24892745 28.30633512 H 8.74381880 5.09831043 29.41093260 C 8.51540518 4.02335751 27.52650415 H 8.93500134 4.10319752 26.51142217 H 8.90812855 3.09177802 27.95918170 C 6.98400573 3.99689017 27.47127041 H 6.58798187 3.75694225 28.47305380 H 6.64010025 3.19508536 26.80244483 C 6.42177267 5.35067805 27.02009171 H 5.32416074 5.36060158 27.08712106 H 6.68088761 5.54039452 25.96635559 C 6.99410978 6.48610489 27.87441556 H 6.67537927 6.36806911 28.92431384 H 6.67047795 7.46682135 27.51468416 C 11.10734283 7.50526956 28.59910254 C 10.28400033 8.29070627 29.56835795 C 9.67747741 9.50416525 29.21738044 H 9.78344721 9.89642758 28.20701485 C 9.44992899 8.52579531 31.82758775 H 9.36090985 8.14487705 32.84480148 C 10.18246003 7.81348550 30.88176127 H 9.03180405 12.36803035 24.55640396 C 8.96480628 10.22481215 30.17438469 H 8.50883508 11.17693886 29.90368908 C 8.83918329 9.73241065 31.47480834 H 8.27314618 10.29416412 32.21783733 O 12.76413600 7.64927515 26.06664225 O 12.17897625 7.00825303 28.89084946 H 10.68409024 6.88290358 31.14556300 NAME = C32H24N6:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C32H24N6/c1-2-10-24-23(9-1)27(21-37-19-15-31(35-37)29-13-5-7-17-33-29)25-11-3-4-12-26(25)28(24)22-38-20-16-32(36-38)30-14-6-8-18-34-30/h1-20H,21-22H2 # SMILES : c1ccc(nc1)c1ccn(n1)Cc1c2ccccc2c(c2c1cccc2)Cn1ccc(n1)c1ccccn1 # Smarts: Unknown # Reference code: NOLTOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.07214807 41.24071985 36.42914429 C 38.53889035 39.94357590 36.15313710 H 39.37490200 39.54342012 36.72405650 C 37.91534726 39.20433244 35.15567540 H 38.25770269 38.19587134 34.92182648 C 36.84595468 39.77219839 34.46041281 H 36.32738307 39.22932997 33.67107629 C 36.45296177 41.06578304 34.80584445 H 35.61962007 41.54636358 34.28629263 N 40.04597473 42.61725351 39.02634949 N 39.73988906 41.61358839 38.18564877 C 38.69247144 42.06683371 37.46927758 C 38.33664752 43.37846902 37.86565875 H 37.53950666 43.98861344 37.46140747 C 39.23144043 43.69935230 38.86684316 H 39.35883220 44.59662116 39.46187261 H 41.64093691 41.51580275 39.67692746 H 42.33152646 41.94529993 37.79001904 C 41.15539452 42.45388558 39.96528502 H 40.75527116 42.29685632 40.97356970 C 41.14567685 44.59052543 42.00205651 H 40.37134872 43.82655865 42.02333228 C 42.11422436 44.58955671 40.94935379 C 42.13344037 43.60560623 39.93632928 C 41.15257804 45.54295013 42.98897345 H 40.39815854 45.51560906 43.77491100 C 42.14015183 46.55904923 42.99229630 H 42.15622622 47.29869437 43.79227218 C 43.07606180 46.61452358 41.99131243 C 43.09160638 45.65793763 40.92870834 C 45.01462196 43.79544988 36.82702655 H 45.76904146 43.82279096 36.04108900 C 44.02704817 42.77935078 36.82370370 H 44.01097378 42.03970565 36.02372781 C 43.09113821 42.72387642 37.82468758 C 43.07559363 43.68046235 38.88729167 C 45.01180548 46.88451442 39.85071499 H 45.41192883 47.04154369 38.84243030 C 45.02152315 44.74787457 37.81394350 H 45.79585129 45.51184135 37.79266774 C 44.05297565 44.74884328 38.86664622 C 44.03375964 45.73279376 39.87967072 N 49.12781231 47.54424047 44.05424082 C 48.09505192 48.09768014 43.38685572 C 47.62830964 49.39482410 43.66286290 H 46.79229799 49.79497987 43.09194350 C 48.25185274 50.13406755 44.66032460 H 47.90949732 51.14252866 44.89417351 C 49.32124532 49.56620161 45.35558719 H 49.83981693 50.10907003 46.14492370 C 49.71423822 48.27261695 45.01015556 H 50.54757992 47.79203641 45.52970737 N 46.12122527 46.72114649 40.78965050 N 46.42731094 47.72481161 41.63035123 C 47.47472856 47.27156629 42.34672242 C 47.83055248 45.95993098 41.95034125 H 48.62769333 45.34978655 42.35459253 C 46.93575958 45.63904770 40.94915683 H 46.80836780 44.74177885 40.35412738 H 44.52626308 47.82259724 40.13907254 H 43.83567356 47.39310006 42.02598096 NAME = C13H11ClN2O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-13(18)9-4-3-7-15-12(9)17/h2-7H,1H3,(H,15,17)(H,16,18) # SMILES : Cc1c(cccc1Cl)NC(=O)c1ccc[nH]c1=O # Smarts: Unknown # Reference code: WEPCAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.92805366 15.19650597 17.01407522 C 15.85539629 17.72208198 19.07293812 C 15.40235400 16.45968935 18.68727918 C 15.28070048 16.17770166 17.33066247 C 15.60352553 17.13185211 16.37111731 H 15.51180061 16.91995068 15.31119737 C 16.05845298 18.39736458 16.77464660 C 16.19472471 18.72199615 18.15261779 C 16.68149774 20.07978588 18.57204784 H 16.72608524 20.16039503 19.66098703 H 16.02238936 20.87951831 18.20234075 H 17.68693277 20.29047985 18.17783860 C 16.36683287 19.35557888 14.48379355 C 16.81280265 20.63321492 13.82204128 C 16.80614016 20.66031045 12.44140162 H 16.47659703 19.75016229 11.93805639 C 17.20095083 21.79493160 11.70194664 H 17.18981265 21.79919131 10.61569560 C 17.60469848 22.90770235 12.39181714 C 17.23936434 21.80803452 14.56132786 N 16.39971699 19.39847470 15.85524129 H 16.72665979 20.30593575 16.22204497 N 17.61461162 22.89080908 13.74939944 O 16.01532828 18.39089652 13.80300212 O 17.30430518 21.94912566 15.79551602 Cl 15.98909164 18.02164587 20.79420985 H 17.92795233 23.83235876 11.91768940 H 17.91275741 23.71190890 14.27149790 NAME = C25H28O5:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C25H28O5/c26-24-20-12-14-21(15-13-20)25-29-18-23(30-25)22(11-7-2-1-3-8-16-27-24)28-17-19-9-5-4-6-10-19/h1-2,4-6,9-10,12-15,22-23,25H,3,7-8,11,16-18H2/b2-1+/t22-,23+,25-/m0/s1 # SMILES : O=C1OCCC/C=C/CC[C@@H]([C@@H]2O[C@@H](c3ccc1cc3)OC2)OCc1ccccc1 # Smarts: Unknown # Reference code: NOZDIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.65518240 40.21433647 40.98421510 H 39.09983936 44.18903426 41.68817914 H 38.26381624 41.95551580 42.23683080 H 38.53471160 40.52991993 39.93699352 H 37.65862461 39.89368514 41.32572833 H 39.22429442 38.21007786 40.34386670 H 44.75004614 44.75050195 38.02038559 C 45.04978224 44.91576557 39.06130533 C 43.90940166 44.77216587 40.05705878 C 41.74245404 45.47226762 41.12291831 C 40.76266205 44.63297099 40.27255465 C 39.87613650 43.72017001 41.07168238 C 39.99621548 42.38670272 41.06981102 C 39.55030971 38.97910440 41.05687383 C 41.84994807 39.26265713 41.68259305 C 43.03957242 40.08720813 41.33466154 C 43.82844506 40.55394866 42.39562046 C 43.29226100 40.54494021 40.03498746 C 44.75207649 41.56828433 42.17838432 C 44.24449841 41.53795952 39.81747793 C 44.91759612 42.11565356 40.90011548 C 45.58911017 43.47526464 40.79589765 O 44.64035364 44.44686934 41.25308104 O 45.93525814 43.84396822 39.46193035 O 41.68827281 38.69012073 42.74359374 O 40.90914629 39.33293016 40.69515675 H 39.68575120 41.03751126 42.71092036 H 39.56530365 38.54505791 42.06502386 H 43.30055701 43.90135648 39.75627850 H 42.11272632 44.87057322 41.96642738 H 41.32640498 44.01898905 39.55549485 H 40.14686565 45.31053493 39.65949335 H 40.78465842 41.94430368 40.45283714 H 43.64468995 40.16253427 43.39516765 H 42.70767973 40.15615988 39.20318574 H 45.29613158 41.99559996 43.02222404 H 44.43232729 41.91130413 38.81161065 H 46.47073393 43.55007781 41.45186309 C 41.85398113 48.29674039 37.72528543 C 40.66698288 48.05901894 37.02337454 C 40.51542599 48.50629614 35.71050969 C 41.55443059 49.19804759 35.08545337 C 42.74339642 49.43975893 35.77723942 C 42.89039771 48.99065696 37.08928300 H 39.85617746 47.51628322 37.51232886 H 39.58515295 48.31659567 35.17502393 H 41.43722189 49.55141764 34.06101255 H 43.55605991 49.98188031 35.29360721 H 43.81983615 49.17776075 37.62948813 C 42.98342545 45.94777448 40.33666481 C 42.02764492 47.78041812 39.12544913 O 42.67568364 46.50648066 39.05614566 H 45.55925939 45.88913278 39.15209023 H 42.64516170 48.47426710 39.72709349 H 41.04422744 47.69321437 39.62072665 H 43.53894440 46.69167368 40.94110188 H 41.22139102 46.33178612 41.57000481 NAME = C24H26O5(2):GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C24H26O5/c25-23-19-11-13-20(14-12-19)24-28-17-22(29-24)21(10-6-1-2-7-15-26-23)27-16-18-8-4-3-5-9-18/h1,3-6,8-9,11-14,21-22,24H,2,7,10,15-17H2/b6-1+/t21-,22+,24-/m0/s1 # SMILES : O=C1OCCC/C=C/C[C@@H]([C@@H]2O[C@@H](c3ccc1cc3)OC2)OCc1ccccc1 # Smarts: Unknown # Reference code: NOZDUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.81173005 38.54844405 27.07064227 C 11.85067721 37.66494790 27.57186454 C 11.27062558 37.87637409 28.82503279 C 11.65470705 38.97512937 29.59313367 C 12.61698281 39.86291997 29.10257703 C 13.18876418 39.65142010 27.84994101 H 14.24538805 35.49781074 25.42623471 H 13.00159115 37.43673673 25.23593755 H 13.30961770 39.17752052 25.06466284 H 11.55609616 36.79981972 26.97466138 H 10.52409621 37.17814453 29.20356095 H 12.91856469 40.72394789 29.69925384 H 13.94381639 40.34068974 27.46919978 H 11.20739692 39.14100731 30.57304106 O 21.63891704 34.68189576 23.45621183 C 20.21392881 34.39534454 23.43764486 C 20.87338256 34.86421069 26.51080523 H 17.48729079 34.34394242 24.76767025 H 17.79430933 34.26307577 22.19148158 H 20.13627943 33.52045327 22.77846685 H 19.87364615 34.09941434 24.43718759 H 21.17745498 33.82116320 26.41717928 H 19.56674512 34.48782950 28.17754313 O 18.09603827 38.26521210 28.62933636 O 17.18671991 36.30430192 27.87481066 O 14.88384835 38.17404537 25.80667018 O 23.37197037 35.77675312 24.31222760 C 16.91605589 38.57800289 27.85840512 C 16.73511308 37.34120048 26.98532269 C 15.32686960 37.01215519 26.52238424 C 15.29809499 35.73455673 25.65449757 C 16.07947897 35.84528654 24.37830802 C 17.14116321 35.09784857 24.05149708 C 17.88980043 35.21046335 22.75231955 C 19.38927946 35.55280436 22.88620431 C 22.21649003 35.43849062 24.43828135 C 21.36329085 35.81999579 25.60982087 C 21.02318888 37.16504819 25.78352273 C 19.97899143 35.24248702 27.50591834 C 20.11854372 37.53732332 26.77689899 C 19.55007959 36.57093014 27.60883646 C 18.34691571 36.86987720 28.48881369 H 17.10073060 39.49301568 27.28279159 H 16.05643917 38.73112463 28.53156775 H 17.40034363 37.39845551 26.10470565 H 14.69826475 36.85298848 27.41627167 H 15.67710016 34.90558628 26.26921182 H 15.73837994 36.60835414 23.67058382 H 17.40856830 35.98038204 22.13183011 H 19.50263744 36.43374311 23.53444806 H 19.79031375 35.82387209 21.89839423 H 21.44467749 37.91389181 25.11316103 H 19.82580158 38.57958184 26.89525109 H 18.44288317 36.40669508 29.48370626 NAME = C21H30N2O6:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C21H30N2O6/c1-13(2)16(22-20(26)28-12-15-10-8-7-9-11-15)18(24)23-17(19(25)27-6)14(3)29-21(23,4)5/h7-11,13-14,16-17H,12H2,1-6H3,(H,22,26)/t14-,16+,17+/m1/s1 # SMILES : COC(=O)[C@@H]1[C@@H](C)OC(N1C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)(C)C # Smarts: Unknown # Reference code: NUFJOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.22636798 54.32848144 37.18236009 O 41.21326174 52.95715074 41.94802106 N 41.22130254 52.08329449 37.41869769 N 41.35853269 54.26666182 40.06614367 H 41.77640131 55.10280309 39.67189221 H 40.71224212 50.10732383 35.49802931 C 41.23364454 50.74890724 38.10875085 C 40.75092035 52.64055004 35.05832884 C 40.66202329 53.87472896 33.05386256 H 40.09167565 54.69775588 33.50121286 H 39.96708211 53.16625814 32.58654630 H 41.37810826 54.25636919 32.32140380 H 41.57527574 51.19884961 40.23718784 C 39.81485696 50.20692450 38.30921363 H 39.87233672 49.16249137 38.63962539 H 39.23888743 50.26326349 37.37813049 H 39.27432583 50.77890472 39.07208163 C 40.98033718 53.34117504 37.88547769 C 40.36962130 53.55168985 39.27550997 H 40.18566379 52.60913386 39.80054751 C 39.02701301 54.31928512 39.14727357 H 39.25769904 55.25628103 38.61464151 C 38.45094877 54.65681133 40.52553624 H 38.23681631 53.74511290 41.10218812 H 37.51062460 55.21391124 40.41574183 H 39.13439248 55.27427089 41.12211898 C 38.02353499 53.52469878 38.30335258 H 37.10752168 54.11160788 38.15360081 H 37.73198872 52.59202073 38.80937587 H 38.41678172 53.26461808 37.31204354 C 41.66754793 53.91983138 41.34249223 C 40.69607122 55.06175187 44.50143458 H 40.39242905 54.05125387 44.22776813 C 39.83967344 55.88186093 45.23558438 H 38.86460990 55.50611581 45.54617306 C 40.22985716 57.17882589 45.57671642 H 39.56058664 57.81739783 46.15340720 O 41.94989967 49.93705195 37.16714439 O 41.45744426 53.21905542 34.06321786 O 42.58035118 54.80680892 41.84926545 C 41.69436035 51.96069234 36.04654763 H 42.70155495 52.38845882 35.93187102 C 41.71053255 50.43078933 35.84746604 C 42.78416470 49.91840449 34.91261132 H 42.74460299 48.82422896 34.84845378 H 43.77946118 50.21306076 35.26963127 H 42.63682823 50.32836455 33.90480139 C 42.07118242 50.72503442 39.38345983 H 43.03293068 51.22031383 39.20710418 H 42.26311384 49.67630202 39.64194297 C 42.86648102 54.66578541 43.26916915 H 43.91059541 54.98424226 43.36977764 H 42.77433249 53.60717229 43.54059227 C 41.95338407 55.53206042 44.09562208 C 42.33575461 56.83345650 44.44343088 H 43.31326723 57.20615512 44.13232673 C 41.48137100 57.65368763 45.18072487 H 41.79274928 58.66379180 45.44720652 NAME = C21H27NO6:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C21H27NO6/c1-14(27-15(2)23)11-12-19(28-16(3)24)20(25)22-18(13-26-21(22,4)5)17-9-7-6-8-10-17/h6-12,14,18-19H,13H2,1-5H3/b12-11-/t14-,18+,19-/m0/s1 # SMILES : CC(=O)O[C@H](C(=O)N1[C@H](COC1(C)C)c1ccccc1)/C=C\[C@@H](OC(=O)C)C # Smarts: Unknown # Reference code: NUGWIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.58184576 40.30775481 46.70222359 H 35.43990016 40.78129195 45.26364414 O 40.30423947 40.07589126 44.34443302 H 37.37433329 40.23091483 50.11716516 H 39.32115776 39.94998194 41.94117661 H 38.80470423 41.61629587 42.31189069 C 39.01761247 42.32482616 48.13178511 O 38.28376189 43.24871639 48.48300956 O 38.27074928 42.27175805 45.79193952 C 36.32891725 41.29120410 44.88112332 H 36.66062492 40.76677423 43.97326942 H 36.09889817 42.32818374 44.61722299 C 39.19179063 41.39465440 50.44926673 C 37.69428272 41.13422581 50.65081527 H 37.10915675 41.97837073 50.27084644 H 37.49383862 41.00585098 51.72166162 C 39.66699900 42.64311056 51.17897065 H 39.12768984 43.52471576 50.81856088 H 39.48308884 42.52115150 52.25358625 H 39.97118657 41.28596805 46.42874797 H 41.82600600 41.29615636 45.44892815 C 43.44592769 42.38166820 44.52160676 H 44.00508302 42.58768045 45.44273311 H 43.85749206 41.47062992 44.07058311 O 39.97601740 40.29900869 50.93580726 C 40.04259695 39.33094533 49.89635321 H 40.89944362 38.67891635 50.09628212 H 39.12374514 38.72122813 49.84814900 C 40.20800443 40.15626671 48.59893714 H 39.63806424 39.67967541 47.78906507 C 41.65743050 40.30043240 48.17832522 C 42.20426752 39.34252769 47.31361291 H 41.56178024 38.56257448 46.90233918 C 43.55073827 39.39411197 46.95445813 H 43.95887155 38.64464493 46.27635328 C 39.67486122 40.95594931 42.18424830 H 40.28285149 41.36258877 41.36917472 C 39.45226330 42.22133783 46.65293516 C 40.27715853 43.41838819 46.29214868 H 39.90783250 44.36449720 46.69295394 C 41.36881359 43.40688972 45.51773311 H 41.86083383 44.36170506 45.31175168 C 41.97611595 42.20121532 44.85051820 O 41.26524849 41.99636515 43.57251446 H 43.59257858 43.21917670 43.82587645 C 40.43698135 40.92627049 43.48395518 N 39.54415414 41.40780522 48.99139891 C 44.36777668 40.41219563 47.45002339 H 45.41965809 40.45707446 47.16801820 C 43.82480420 41.38227590 48.29412419 H 44.45270017 42.18815498 48.67481927 C 42.47771105 41.32796484 48.65406223 H 42.05520160 42.09377827 49.30242260 H 40.74316178 42.78456535 51.02622046 NAME = C21H30O3(2):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H30O3/c1-20(2)12-7-9-18-16(8-5-6-13-21(18,20)22)17-14-15(23-3)10-11-19(17)24-4/h5-6,10-11,14,16,18,22H,7-9,12-13H2,1-4H3/t16-,18+,21-/m0/s1 # SMILES : COc1ccc(cc1[C@@H]1CC=CC[C@@]2([C@@H]1CCCC2(C)C)O)OC # Smarts: Unknown # Reference code: NUGXIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.41550697 22.42516501 23.58529347 H 37.80555287 22.54620138 25.30621675 O 35.47700848 18.61894337 22.82175450 C 39.07808114 25.09606706 25.09063511 H 38.80171697 24.94932720 26.14502132 H 39.06328333 26.18299584 24.91048943 C 37.52760355 19.69554066 23.19936333 H 37.33722711 19.50850803 24.25539527 C 36.76084371 19.48889667 20.91886842 H 36.03797806 19.16232463 20.17479053 C 36.56468340 19.25719792 22.27911322 C 38.03990358 24.40359233 24.20346077 H 38.18505251 24.69793775 23.15037819 H 37.03372329 24.75449787 24.47825104 C 34.47115595 18.16798210 21.92553692 H 34.02251883 19.00376529 21.36343702 H 33.70231504 17.69923423 22.54811542 H 34.86418153 17.42355355 21.21334015 C 40.26002890 21.50053983 19.69170679 H 40.33057139 20.56349343 19.11520509 H 41.21870297 22.02718320 19.64121064 H 39.47376292 22.13645061 19.25245336 O 40.02491580 21.25348030 21.06945168 O 40.01257154 22.79923899 26.40587025 H 40.42045687 21.97412009 26.72471540 C 40.51599344 23.01934809 25.07062678 C 38.68088155 20.36211784 22.79946184 C 38.86851673 20.59140744 21.41489813 C 39.54315715 22.40591660 24.01441167 H 39.83016736 22.83984919 23.04501277 C 39.71349464 20.86905298 23.78706201 H 40.68184791 20.75120540 23.27770172 C 40.53404008 24.59054472 24.90823886 C 37.91784769 20.15591933 20.49409379 H 38.05818397 20.32432459 19.42856341 C 41.92891754 22.39133127 24.95154890 H 42.20368848 22.31191151 23.88710677 H 42.66683174 23.06859962 25.40044929 C 39.80644310 20.00983308 25.06069880 H 39.01640293 20.27057548 25.78687004 H 39.61594188 18.95886088 24.79369951 C 42.07222816 21.05033364 25.63350462 H 43.01787535 20.89291270 26.15791489 C 41.09487456 25.03612352 23.54409269 H 40.49079092 24.70372912 22.69146015 H 42.12043286 24.67405819 23.38667392 H 41.13110619 26.13427323 23.50774762 C 41.39123350 25.24833922 26.00610601 H 42.46760621 25.08767322 25.85339395 H 41.12001270 24.86843138 26.99745498 H 41.22732693 26.33540200 25.99728109 C 41.15889734 20.06718383 25.72076989 H 41.42921988 19.18884507 26.31355493 NAME = C26H29O4PS:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C26H29O4PS/c1-4-29-31(27,30-5-2)26(32(28)24-18-16-21(3)17-19-24)20-25(26,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5,20H2,1-3H3/t26-,32-/m0/s1 # SMILES : CCOP(=O)([C@@]1(CC1(c1ccccc1)c1ccccc1)[S@@](=O)c1ccc(cc1)C)OCC # Smarts: Unknown # Reference code: NUHDOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.47733793 28.62258785 32.55852438 C 33.28543919 30.39556042 32.80413888 H 33.32193245 30.68940317 31.75672196 H 36.49803347 31.31523803 33.48987246 C 32.59601280 31.19570871 33.70945301 C 32.48892441 30.82921002 35.05117755 H 31.90650342 31.43766943 35.74209888 C 33.13702834 29.68078394 35.49666310 H 33.06062577 29.39655229 36.54771753 C 33.87990864 28.87877381 34.61618254 C 34.61330142 27.66284025 35.11573112 H 34.85342959 26.97280709 34.29758017 H 34.02536214 27.11480513 35.86379083 H 35.56296144 27.94632324 35.59585898 C 36.49288521 32.06303559 34.29638991 C 36.77720714 31.43003332 35.64191669 H 36.01208348 30.68128784 35.88321727 H 36.78936962 32.18804241 36.43572552 S 31.74822927 32.68300115 33.12501276 P 34.72949658 33.80083336 33.34041791 O 31.77731714 32.66585513 31.62739741 O 34.81906691 33.02814963 31.93529067 C 32.39873488 35.36804771 33.44989262 H 33.13341190 36.11242366 33.14643351 H 31.44397072 35.42162668 32.92820409 C 34.66021316 33.77538836 30.69415799 H 33.67249487 34.25686807 30.69940183 H 35.44084151 34.54788385 30.65425458 C 34.76478729 32.79409353 29.54828289 H 33.95028322 32.06101541 29.59508678 H 35.72636083 32.26455253 29.56861290 H 34.68826557 33.33093889 28.59295740 O 35.47738437 35.07801283 33.38384862 O 35.16516948 32.64514135 34.35315180 C 32.95454170 33.97386733 33.70994849 C 32.44309205 34.88380327 34.86555420 C 33.44217239 35.50566470 35.81390864 C 33.46338855 36.89730586 35.95864731 H 32.80131807 37.50952098 35.34546443 C 34.32185054 37.50548105 36.87298705 H 34.33053715 38.59144963 36.96659214 C 35.17065163 36.72739060 37.66144695 H 35.84690766 37.20175786 38.37240355 C 35.15195362 35.33875507 37.52793544 H 35.81716080 34.72229511 38.13329840 C 34.29218168 34.73193047 36.61378553 H 34.30709391 33.64951624 36.49610259 C 31.13817758 34.53502910 35.55743683 C 29.91376619 35.05469394 35.12132039 H 29.87968681 35.70790922 34.25078255 C 28.72530795 34.75146593 35.78720921 H 27.78528886 35.16713006 35.42433233 C 28.73899876 33.92536039 36.90978826 H 27.81124845 33.68522248 37.42847566 C 29.95658232 33.42091750 37.37078518 H 29.98601262 32.78783390 38.25786296 C 31.14138728 33.73126156 36.70730804 H 32.08603510 33.35556600 37.09742744 H 37.75716069 30.93420692 35.62363999 H 37.22429921 32.84885329 34.05717699 NAME = C26H23OP:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C26H23OP/c27-28(22-16-8-3-9-17-22)25(20-12-4-1-5-13-20)23-18-10-11-19-24(23)26(28)21-14-6-2-7-15-21/h1-9,12-17H,10-11,18-19H2 # SMILES : O=[P@]1(c2ccccc2)C(=C2C(=C1c1ccccc1)CCCC2)c1ccccc1 # Smarts: Unknown # Reference code: NULYUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.06623601 29.27735032 30.41277341 C 24.33855486 34.13497614 29.39326846 C 23.55564347 35.29666407 29.35977479 C 23.06222882 35.76861682 28.14558470 C 23.34485147 35.08250724 26.96025302 C 24.12251816 33.92473214 26.99196791 C 24.62027313 33.44882508 28.20689433 H 22.45721114 36.67513894 28.12044879 H 22.95796508 35.45444197 26.01142481 H 24.34392382 33.38892294 26.06879265 H 25.23592686 32.55024549 28.25295281 P 25.00005834 33.42852922 30.94449991 O 25.96237751 32.30966562 30.69735476 C 23.49364854 33.13122092 31.92209238 C 23.43064728 34.08302846 32.89690152 C 24.61171973 34.98891542 32.97617239 C 25.55140208 34.80678232 32.00129916 C 22.53213896 32.10013393 31.53089233 C 23.01373434 30.85254784 31.08110284 C 22.13352197 29.84773162 30.68959156 C 20.75400139 30.06416422 30.72239559 C 20.26236652 31.30134891 31.14281292 C 21.13864988 32.30840577 31.54156590 C 26.83169400 35.47508166 31.77966846 C 27.31870854 35.63450130 30.46484322 C 22.27078618 34.26965085 33.84273152 C 22.62389286 35.04562951 35.11404972 C 23.36688658 36.32961663 34.75190138 C 24.70948645 35.99303757 34.09744781 H 23.33864453 35.83569568 30.28294665 H 24.09061439 30.68637425 31.04613247 H 19.18822232 31.48793723 31.15176732 H 20.73737438 33.27759955 31.83153744 H 26.72603357 35.27266967 29.62583400 H 21.48244301 34.83417403 33.31284108 H 21.82698622 33.29114236 34.07676913 H 21.70472700 35.26507935 35.67539422 H 23.25551899 34.42751323 35.77326304 H 22.74918474 36.93195572 34.06478421 H 23.54106269 36.95077209 35.64173845 H 25.36560424 35.56909691 34.87874521 H 25.22102644 36.89873107 33.74036588 H 28.88213790 36.37434959 29.18995937 C 27.64129319 35.94294693 32.83616364 C 28.86283297 36.56284320 32.58555509 C 29.31452181 36.73350471 31.27567215 C 28.53659179 36.25999724 30.21737703 H 27.33240274 35.78535023 33.86688333 H 29.47211622 36.90525030 33.42230741 H 30.27026616 37.22017130 31.08241048 NAME = C11H10O2(2):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H10O2/c12-7-9-5-1-3-8-4-2-6-10(13)11(8)9/h1-6,12-13H,7H2 # SMILES : OCc1cccc2c1c(O)ccc2 # Smarts: Unknown # Reference code: WEQBUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.98596211 44.82964550 47.19932610 C 42.94404615 44.18265263 46.44120400 H 43.19988813 43.14677277 46.67682348 C 43.59261893 44.84220502 45.38116304 C 43.27718422 46.15022850 45.09843813 H 43.77434790 46.67955604 44.28566819 C 41.60869608 46.18554469 46.94400649 C 39.79818482 46.35375056 48.82251958 H 39.28694369 45.42775310 48.51280330 O 41.37267329 44.16257296 48.24042219 O 40.54270885 46.14342975 50.02534043 H 41.72970285 43.26051432 48.27076484 H 41.08343487 45.35152502 49.86350326 H 44.34332257 44.31095957 44.79707592 C 41.98977168 48.18971081 45.54844346 H 42.52269727 48.66623530 44.72484545 C 41.04370530 48.87932624 46.26675273 H 40.81291320 49.91695061 46.02579672 C 40.36701199 48.23734555 47.32278420 H 39.61689957 48.79212333 47.88799101 C 40.61463686 46.92145213 47.67574888 C 42.29873288 46.84053141 45.85914791 NAME = C6H8O2S:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H8O2S/c7-9-6-3-1-2-5(4-6)8-9/h1,3,5-6H,2,4H2/t5-,6+/m0/s1 # SMILES : [O][S@@]1O[C@@H]2C[C@H]1C=CC2 # Smarts: Unknown # Reference code: XTBCOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.17586463 23.64609674 19.12500394 H 24.61053576 22.72740911 18.92484401 H 26.24322451 23.40087479 19.20828509 H 24.94698646 24.29822384 17.03217238 S 22.92144054 24.81728094 19.79232687 O 23.55037046 25.16948142 18.26930641 C 24.91960655 24.70142394 18.05310066 C 24.66645555 24.34942866 20.37843576 C 25.42428733 25.60819058 20.65428725 C 25.98553922 26.31003960 19.65630361 C 25.86135146 25.89816520 18.21514093 H 24.52852419 23.70408468 21.25219585 H 25.49051345 25.95933212 21.68441326 H 26.53555056 27.22650463 19.87736127 H 25.47015406 26.73586020 17.61585607 H 26.85279514 25.66075656 17.79176650 NAME = C18H18N6O2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H18N6O2S/c19-11-1-13-24(14-2-12-20)17-7-3-15(4-8-17)22-23-16-5-9-18(10-6-16)27(21,25)26/h3-10H,1-2,13-14H2,(H2,21,25,26)/b23-22+ # SMILES : N#CCCN(c1ccc(cc1)[N][N]c1ccc(cc1)S(=O)(=O)N)CCC#N # Smarts: Unknown # Reference code: QAKXUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.06612861 15.92928586 15.09266963 H 13.94547444 16.46560002 16.52905986 C 12.46109865 17.77638615 15.86015718 N 11.64493870 18.57856998 16.06176384 H 14.56845344 15.68283033 12.86193504 N 20.72451718 14.91360000 17.93494166 N 19.80331726 15.75052720 18.18866891 C 18.81944856 15.87153064 17.20201753 C 17.80965796 16.81708931 17.44042231 H 17.85201137 17.39392144 18.36402457 C 16.78136583 17.01987200 16.53531536 H 16.02614414 17.76537471 16.77114499 C 16.71653284 16.27467005 15.33286832 C 17.74292793 15.31870498 15.10089581 H 17.74324304 14.71622540 14.19499564 C 18.76391743 15.12324378 16.01011289 H 19.54129266 14.38590377 15.81739494 N 15.69384142 16.46670086 14.41808257 C 14.61924762 17.41149255 14.67243237 H 14.18411651 17.71273762 13.71292117 H 15.01663366 18.32949057 15.12210440 C 15.61282422 15.68390539 13.19847207 H 15.87865888 14.63614530 13.39449705 C 16.51111133 16.21143357 12.04990289 H 16.44251583 15.53080214 11.18779531 H 17.56350948 16.22937975 12.36793988 C 16.12967384 17.55161087 11.62570337 N 15.78953626 18.61959352 11.31922450 C 23.72749566 14.39409264 20.81453799 C 22.66169795 15.25251435 21.12100431 H 22.62624810 15.73632559 22.09663478 C 21.65176068 15.45352741 20.19199615 H 20.81034906 16.10882719 20.40831642 C 21.69844536 14.79201294 18.94931471 C 22.76318519 13.92284585 18.66374560 H 22.76638561 13.40861883 17.70318362 C 23.78031559 13.72190885 19.59096976 H 24.60098506 13.03611324 19.38642586 S 25.04757467 14.17013072 22.00151777 O 25.73250683 12.93973654 21.67281238 N 26.15467341 15.38840678 21.71633784 H 26.58540018 15.31900451 20.79499768 H 25.77220088 16.31581394 21.89756843 O 24.50948739 14.43844002 23.31662577 NAME = C28H28O7:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C28H28O7/c1-19(29)27(16-15-20-11-7-5-8-12-20)22(17-23(30)33-2)18-28(25(31)34-3,26(32)35-4)24(27)21-13-9-6-10-14-21/h5-14,22,24H,17-18H2,1-4H3/t22-,24-,27+/m0/s1 # SMILES : COC(=O)C[C@H]1CC([C@H]([C@]1(C#Cc1ccccc1)C(=O)C)c1ccccc1)(C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: NUWNID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.60551599 45.87707652 45.05915118 C 40.21887997 45.28854644 47.10113077 H 39.16324215 45.55813860 47.06658137 C 40.77269523 44.75966349 48.26715977 H 40.15303282 44.61418972 49.15208843 O 44.59495255 41.20579859 47.82731739 O 46.31884345 40.19463448 45.02590651 O 47.69638903 40.23633746 46.82879693 C 47.05806675 40.80327458 45.77562764 C 47.34640544 38.86112341 47.08987968 H 47.98024304 38.55344558 47.92588041 H 47.53669092 38.23792528 46.20783607 H 46.28666471 38.79185127 47.36508543 C 44.23366926 41.72030759 46.78427621 C 43.13081360 41.16357264 45.93505530 H 42.65122493 40.32562632 46.44911343 H 43.55662784 40.82659441 44.97893254 H 42.39827683 41.94829676 45.69757084 C 44.57861621 43.64210964 43.74083147 C 44.42740791 44.06575901 42.39376623 C 44.12387315 43.14849067 41.36886679 H 44.01446512 42.09354666 41.61703511 C 43.97081444 43.58955764 40.05723578 H 43.73636679 42.87170962 39.27121662 C 44.11814416 44.94391049 39.74666722 H 43.99806448 45.28451686 38.71837303 C 44.42287895 45.85947211 40.75747138 H 44.54289277 46.91625747 40.51837414 C 44.57847872 45.43101928 42.07293530 H 44.82419117 46.13385306 42.86858481 O 45.38771993 46.76358819 45.33164117 O 44.30821699 47.32089582 47.24341310 O 45.35471484 45.22928952 49.73205079 O 46.77085742 46.68405689 48.72721696 C 44.39478481 44.17456349 47.30035981 H 44.50374369 43.72252743 48.29580428 C 45.51602252 45.28525903 47.28132113 C 46.74645970 44.58863878 46.63971578 H 46.84291891 44.95816667 45.60932441 H 47.67738082 44.82451115 47.16866620 C 46.43341105 43.08927434 46.64386911 H 46.52766545 42.68283213 47.66248992 C 44.90707080 43.05115911 46.31928240 C 44.68108859 43.35322130 44.91744642 C 42.94748447 44.58905753 47.18375436 C 42.37854758 45.12347542 46.01636786 H 42.99003748 45.26657759 45.12818840 C 42.12354394 44.41378988 48.30408600 H 42.55755658 44.00794212 49.21839395 C 45.09650386 46.52876164 46.48546693 C 43.73926553 48.46201461 46.57308748 H 43.19206045 49.00830925 47.34558707 H 43.05364881 48.13041862 45.78328772 H 44.52777993 49.08613818 46.13601073 C 45.83045638 45.70845133 48.72585491 C 47.14988819 47.16957971 50.03091217 H 47.90624049 47.93704565 49.84622806 H 47.56353589 46.35704396 50.64065912 H 46.28132191 47.59801276 50.54609663 C 47.34555176 42.28640192 45.70388095 H 47.19840275 42.61298702 44.66704056 H 48.38968646 42.46811115 45.99243959 NAME = C24H32O9:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C24H32O9/c1-22(2)23(3)9-10-24(22,33-20(23)29)21(30)32-12-14-15(25)17(27)19(18(28)16(14)26)31-11-13-7-5-4-6-8-13/h4-8,14-19,25-28H,9-12H2,1-3H3/t14-,15-,16-,17-,18+,19+,23+,24-/m1/s1 # SMILES : O[C@@H]1[C@H](COC(=O)[C@@]23CC[C@](C3(C)C)(C(=O)O2)C)[C@@H](O)[C@H]([C@@H]([C@H]1O)OCc1ccccc1)O # Smarts: Unknown # Reference code: OBAXUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.83203937 38.95209623 33.89222575 H 37.50760551 37.91404626 34.03488671 H 36.93146829 39.57954844 33.91296556 H 38.20706207 39.88651503 31.91405925 H 37.72363245 38.65663649 36.73902109 O 39.49931448 40.26133401 26.52538469 H 37.40297712 40.36343972 36.35768033 H 38.39481902 42.28557598 34.90935075 H 37.85474423 41.53745709 33.39624957 H 40.02758721 40.05897103 25.73128187 H 38.07061229 41.81230584 27.23628856 C 41.01594893 40.23094487 32.18567783 O 42.20635825 40.02038855 32.19518343 C 40.00250109 39.65428551 33.15466056 O 40.60329136 38.50546710 33.81721662 C 39.89220284 38.31305837 34.98244584 O 40.12625153 37.40899381 35.74318496 C 38.81024989 39.39216318 35.02911086 C 38.65566698 39.15490835 32.59422586 C 42.52667357 39.11608359 21.25102316 H 38.81392938 38.22571293 32.03483700 H 40.36664689 39.13332075 21.21201645 H 42.61429405 38.36732684 20.46381697 H 44.65957649 39.32168474 21.51122852 C 40.37221981 41.00149892 27.37966573 C 39.51304825 41.58689494 28.50411674 O 38.42707659 42.34741017 27.96794219 C 40.32665626 42.51382948 29.42098341 C 41.08070380 43.56187566 28.57678667 O 41.93150570 44.41144379 29.37128217 C 41.97812982 42.93666975 27.50162138 O 42.60647475 43.95937177 26.73244267 C 41.11995424 42.07235418 26.57844592 C 41.24458875 41.75035708 30.37023394 O 40.38744363 41.07098210 31.32212375 C 39.59723155 40.57411020 34.36245502 C 40.80514414 41.04587694 35.18080841 C 38.73849716 41.78555115 33.99362785 O 41.85313913 41.34147262 25.59800462 C 42.30181147 41.04798728 23.27481697 C 41.15626706 40.50509024 22.67646528 C 41.26511988 39.54451909 21.67237075 C 43.67355021 39.65226732 21.83771785 C 43.55934990 40.61205697 22.84513411 C 42.17124776 42.05347978 24.38383039 H 41.12367041 40.31946162 27.81982138 H 39.11843237 40.74568278 29.10185433 H 39.59534700 43.05315255 30.04504307 H 40.33130476 44.17771571 28.05434277 H 42.75068429 42.30244736 27.97857247 H 40.38986581 42.73072406 26.07130280 H 41.87482664 41.00215117 29.87145847 H 41.90873461 42.44006165 30.90610314 H 40.46769519 41.53945848 36.10185793 H 41.39417414 41.77893947 34.61326556 H 41.47870993 40.22738371 35.45969264 H 39.32754808 42.51474674 33.42261959 H 40.17009950 40.84644895 22.99832623 H 44.45548640 41.02908428 23.30702863 H 43.10007023 42.62645405 24.51957742 H 41.36238851 42.77215356 24.16715108 H 41.39965434 45.14712396 29.70833915 H 42.96271380 44.59036540 27.38243014 H 38.92964310 39.88216511 37.14177206 NAME = C22H23ClN6O:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) # SMILES : CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C1=N[N]N[N]1)CO)Cl # Smarts: Unknown # Reference code: OCAHAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.15146512 27.97688966 40.45246275 H 32.14796499 28.62050205 41.33110208 C 31.46491859 28.34887337 39.30077386 H 30.90844874 29.28524418 39.27838145 C 31.50421366 27.52300791 38.17689430 H 30.97530218 27.80657424 37.26715376 C 32.20701723 26.32060911 38.22355435 H 32.20583902 25.65572424 37.35963616 C 32.88930331 25.91649196 39.37991827 Cl 36.68264442 18.88378620 44.34345929 O 33.34128913 19.29618404 41.98513855 H 33.38320822 19.59724503 42.90734544 N 36.17584847 20.50892460 40.86357481 N 37.57527225 20.72634732 42.58974930 C 35.17475393 23.01527328 38.52324352 H 35.97785385 22.79410143 37.81783804 C 34.80857787 22.06291124 39.47662373 C 33.77422351 22.36615395 40.37164585 H 33.45546436 21.61682671 41.09734991 C 35.53878141 20.74082945 39.56340333 H 34.84559956 19.90753848 39.39413719 H 36.30624967 20.68214419 38.77946504 C 35.77395493 19.57005476 41.81491225 C 34.60761703 18.66120454 41.69857223 H 34.49653351 18.25886358 40.68238533 H 34.77250182 17.80410681 42.36998124 C 36.66721108 19.75521535 42.85336014 C 37.26151609 21.17593855 41.37719181 C 37.97355130 22.29810438 40.69938005 H 37.85464606 22.22605695 39.60803666 H 39.04448988 22.17747020 40.91001215 N 33.19464436 26.81186770 42.98090362 N 34.12802023 26.43152882 43.82048631 N 35.08998765 25.90535741 43.06178564 H 35.93975015 25.50841402 43.45444513 N 34.84645930 25.91449689 41.75970076 C 33.63531702 26.48840892 41.72546976 C 33.54692592 24.58532658 39.40259590 C 34.54964069 24.26126302 38.48168258 H 34.86983106 25.00533195 37.75216847 C 33.15640516 23.61040889 40.33548739 H 32.35529291 23.83607366 41.03985905 C 37.49085892 23.68377161 41.17669917 H 36.39562850 23.72524091 41.11421803 H 37.75299133 23.78208203 42.24388910 C 38.07245121 24.85496206 40.37907159 H 37.79663297 24.73186442 39.31840145 H 37.56513937 25.77528992 40.70530712 C 39.58766731 25.02889712 40.50415451 H 39.88980180 25.14470285 41.55554972 H 39.93073684 25.91995745 39.96143467 H 40.13968938 24.16969600 40.09831253 NAME = C17H17NO5:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H17NO5/c1-21-15-10-13(11-16(22-2)17(15)23-3)5-4-12-6-8-14(9-7-12)18(19)20/h4-11H,1-3H3/b5-4+ # SMILES : COc1cc(/C=C/c2ccc(cc2)N(=O)=O)cc(c1OC)OC # Smarts: Unknown # Reference code: EZEFUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 2.13330994 29.31674109 22.46309484 H 2.63315823 28.74270129 21.68566367 C 3.57457053 31.19160472 21.82706839 H 3.96468076 30.48132960 21.09309489 C 4.10053496 32.43996321 21.86197442 H 3.71621526 33.15362533 22.59527106 C 5.15489431 32.96305754 21.01001523 C 5.57752701 34.29766551 21.19889992 H 5.10215599 34.89604045 21.97693840 C 6.57846156 34.86331941 20.42245813 H 6.90483545 35.89055377 20.56687633 C 7.17883678 34.08824772 19.43098449 C 6.79046462 32.76371329 19.21112951 H 7.28226928 32.19107641 18.42823172 C 5.78992776 32.21232565 19.99394803 H 5.49588287 31.17951740 19.81283762 C 1.31213965 26.63640549 22.12285867 H 1.16993494 27.04061145 21.10788353 H 2.38880199 26.51846947 22.32260353 H 0.82260119 25.66039758 22.19515490 N 8.24012279 34.67477698 18.60080325 O 8.74961566 33.96031059 17.73044147 O 0.68475664 27.45364224 23.10627892 C 1.88026452 31.40808949 23.67182693 H 2.16977331 32.44198316 23.83826339 C 0.87501635 30.83352657 24.44897402 C 0.48958221 29.48903721 24.24488647 C 1.12612016 28.73600282 23.23926416 C 0.55133824 32.83029865 25.71197859 H 1.60343077 32.91360405 26.02721011 H 0.37752203 33.48145259 24.84032956 H -0.09825209 33.14532804 26.53432394 C -1.79481060 29.01249013 24.61077441 H -2.10361269 30.06647170 24.53950549 H -1.92386619 28.51886337 23.63554942 H -2.40645470 28.50246640 25.36233763 O 0.19450970 31.47949290 25.43699119 O -0.43628357 28.90522020 25.06370760 O 8.56065363 35.84766899 18.82162142 NAME = C25H28NO3P:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C25H28NO3P/c1-28-19-20-11-10-18-26(20)22-14-6-8-16-24(22)30(27,21-12-4-3-5-13-21)25-17-9-7-15-23(25)29-2/h3-9,12-17,20H,10-11,18-19H2,1-2H3/t20-,30-/m0/s1 # SMILES : COC[C@@H]1CCCN1c1ccccc1[P@](=O)(c1ccccc1OC)c1ccccc1 # Smarts: Unknown # Reference code: OCONEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 64.25106051 60.48348328 54.86913507 C 64.96109125 58.66393904 53.94587549 H 64.24752046 58.68626908 53.12342610 O 67.90128415 55.06749514 55.73981002 H 70.17218202 55.28387692 56.48929358 C 68.22278917 54.50926717 52.86103274 H 68.06104793 53.80913420 53.68060550 C 68.36942261 54.06420526 51.54612679 H 68.32111071 52.99728768 51.32754399 C 68.57556542 54.98200577 50.51589614 H 68.68985389 54.63518608 49.48864446 P 68.13848821 56.30841427 54.92807887 O 69.41075005 59.05410688 54.16814891 O 68.90336762 61.83736063 58.01781307 N 67.63899030 58.47429098 57.22407210 C 67.63847438 57.28024062 58.09173090 H 67.80012583 56.35975400 57.52151767 H 66.66102888 57.18623916 58.60797677 C 68.51840106 59.09856296 59.36173834 H 69.43632302 59.63506182 59.63210985 C 67.90502119 59.66061662 58.05657229 H 66.98251822 60.21435682 58.30887839 C 68.82950775 60.61122535 57.30368541 H 69.83211129 60.15218858 57.20780472 H 68.44081967 60.78652030 56.28281756 C 69.77940873 62.75653972 57.39549204 H 70.80976521 62.35862009 57.33265417 H 69.78548919 63.66787298 58.00449139 H 69.44191814 63.01147468 56.37267546 C 66.78860541 58.55075472 56.11649577 C 65.85803265 59.60237490 55.98545440 H 65.81258595 60.37721051 56.74771309 C 65.91064881 57.64844203 54.02509058 H 65.94609488 56.89458641 53.23959767 C 66.85097246 57.59153328 55.06288007 C 69.76029063 57.04706490 55.36139699 C 70.57527930 56.24293365 56.16260730 C 71.85526870 56.65228582 56.54079249 H 72.47296428 56.00988508 57.16683733 C 72.32903829 57.88719251 56.10668923 H 73.32631684 58.22453392 56.38988223 C 71.53627873 58.71031528 55.30338191 H 71.92388663 59.67325230 54.97822036 C 70.25229969 58.29624633 54.93082183 C 69.88503762 60.29698783 53.66178913 H 70.14980182 60.99258792 54.47331587 H 69.05239511 60.71658230 53.08833725 H 70.75495473 60.15730472 53.00088990 C 68.28005346 55.87813978 53.15299561 C 68.63224071 56.34858836 50.80262230 H 68.78839223 57.06863001 49.99888581 C 68.48520513 56.79779863 52.11379599 H 68.52253553 57.86287393 52.33262756 C 68.74367576 57.60426139 59.08492893 H 68.68956416 56.98997186 59.99198224 H 69.72125344 57.43417082 58.61377092 H 67.81165530 59.23317504 60.19099088 NAME = C21H26O12:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1 # SMILES : OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O # Smarts: Unknown # Reference code: OCUNOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 53.19845881 54.52598351 43.00780965 H 53.44221363 53.51178721 42.69699217 C 52.46276048 55.37060436 42.25361158 H 52.22396335 55.67139009 45.29437311 C 51.92189200 54.95037830 40.95101974 O 51.39610838 55.71233763 40.15455972 O 52.06503555 53.61339925 40.71827748 C 51.58037839 53.16714001 39.43813126 H 51.76628086 52.08964097 39.41725054 H 52.11816792 53.66609461 38.62214914 H 50.50794624 53.37432713 39.33520029 C 54.10001011 55.49718380 47.02224132 H 53.92239469 54.44363111 46.72798969 C 54.30870274 55.26153142 49.87669786 C 52.98400207 55.18698809 49.10588640 H 52.76835034 54.12607991 48.86789619 C 51.80686114 55.75234414 49.89799868 H 50.89746344 55.66069867 49.27697225 H 51.67203326 55.13078508 50.79310112 O 54.19788312 54.39034231 50.99968477 H 55.06938052 54.38064180 51.42848123 C 52.31683999 56.82275850 42.62866225 H 52.76417155 57.40133293 41.79998879 C 50.91484213 57.34803190 42.82551782 H 50.11124640 57.11242184 42.13090573 C 50.83085583 58.17674265 43.86812310 H 49.95211547 58.73642858 44.18231769 C 52.15316948 58.33132186 44.58303357 C 53.03712867 57.19986995 43.95006746 H 54.04320137 57.59969992 43.77184698 C 53.19205086 55.99749801 44.87455143 O 54.10347036 56.33127300 45.88005179 C 52.03880761 58.38961603 46.07869919 H 51.60331942 57.59052566 46.67084879 C 52.50651597 59.55600454 46.53524704 C 52.99337604 60.34762982 45.38031014 O 53.51031173 61.44154172 45.36028372 O 52.75467343 59.61965993 44.23337558 C 52.59722451 60.06948908 47.93549658 H 52.35230551 61.14554036 47.91470562 O 51.60895365 59.36994162 48.72317044 H 51.52103382 59.83871001 49.56818534 C 54.00712734 59.88436306 48.50498939 H 54.06975752 60.29244256 49.52300612 H 54.74208831 60.40918279 47.88102109 H 54.25772326 58.81615644 48.53573120 O 53.07482918 55.95144622 47.88807452 H 54.45599518 56.30505875 50.20849496 O 52.00601154 57.08217145 50.34011004 H 51.93755014 57.69135756 49.57550268 C 55.47195380 55.64006348 47.68023214 O 56.51403681 55.11153460 46.86398674 H 56.49675585 55.59247135 46.02050075 C 55.47748776 54.85494253 48.98508625 H 55.37270101 53.77980480 48.73864098 O 56.67506914 55.06362934 49.73555792 H 57.41943604 54.81712232 49.16280274 H 55.63603734 56.71308064 47.88935460 NAME = C8H8O2(2):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H8O2/c9-5-3-4-6-1-2-7(10-6)8(4)5/h1-2,4,6-8H,3H2/t4-,6-,7+,8+/m1/s1 # SMILES : O=C1C[C@H]2[C@@H]1[C@@H]1C=C[C@H]2O1 # Smarts: Unknown # Reference code: XUZXUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.68368089 17.59658188 16.62310552 O 14.25479270 20.75526833 17.56884910 C 15.75331706 20.60502566 19.98237343 C 15.78888390 19.55818756 18.85410187 H 16.26201698 18.60041572 19.10062553 C 14.44914190 19.41210227 18.05670928 C 14.82528975 18.66104948 16.79002107 C 15.47605115 19.55024684 16.02707639 H 15.99034777 19.38550522 15.08405347 C 15.49829921 20.83743774 16.83550311 H 15.56075409 21.78877327 16.29827580 C 16.54186277 20.61967496 17.97051037 H 17.54171556 20.36308749 17.60839695 C 16.47835341 21.65478660 19.13344679 H 17.45012443 21.94126974 19.55924566 H 15.89389674 22.56401820 18.93567791 O 15.34606231 20.57473676 21.11656262 NAME = C28H24N2S2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C28H24N2S2/c1-3-11-23(12-4-1)21-31-27-17-9-7-15-25(27)19-29-30-20-26-16-8-10-18-28(26)32-22-24-13-5-2-6-14-24/h1-20H,21-22H2/b29-19+,30-20+ # SMILES : c1ccc(cc1)CSc1ccccc1[CH][N][N][CH]c1ccccc1SCc1ccccc1 # Smarts: Unknown # Reference code: ODANEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 1.74820032 4.75617374 29.85518941 C 0.80311888 3.64349619 28.26363522 H 0.93245367 2.67806717 28.75249105 C 0.17856705 3.71998559 27.01739091 H -0.18070008 2.81415250 26.52918051 C 0.01129992 4.95621741 26.39386315 H -0.47300370 5.01366685 25.41787839 C 1.09194864 6.04407240 28.25705948 H 1.45373940 6.95324112 28.73967808 C 0.46168331 6.13142259 27.00903214 C 0.28694780 7.46360703 26.33271255 H 0.19463491 8.26925645 27.07311092 H -0.60269291 7.46184557 25.68906330 C 0.29593519 10.08486466 24.80502242 H -0.47504081 9.69760052 25.46658160 H -0.82036486 11.87509582 24.40785774 H 9.35672130 5.56762967 22.25149713 C 8.79920345 9.05054860 20.56014710 C 10.16650543 7.07220625 20.92317568 C 9.20100326 6.53758407 21.78088193 C 8.03999102 7.25617835 22.02699769 H 2.99689205 11.52930274 22.43563492 C 7.81104073 8.51147765 21.43316053 C 6.58465251 9.24077639 21.70947332 H 6.42413656 10.21818169 21.23272226 N 5.67232685 8.77247306 22.50260776 S 8.49348236 10.63013834 19.82406626 C 1.46560428 9.34677226 24.56533038 C 0.09830227 11.32511458 24.20230177 C 1.06380444 11.85973676 23.34459551 C 2.22481669 11.14114248 23.09847976 H 7.26791565 6.86801809 22.68984253 C 2.45376699 9.88584320 23.69231694 C 3.68015522 9.15654448 23.41600416 H 3.84067118 8.17913917 23.89275521 N 4.59248088 9.62484782 22.62286972 S 1.77132541 7.76718255 25.30141123 H 0.90808639 12.82969115 22.87398029 C 9.17285898 12.35324847 16.86841804 H 8.81106845 11.44407982 16.38579936 C 9.80312466 12.26589830 18.11644527 C 9.97785994 10.93371386 18.79276490 H 10.07017276 10.12806443 18.05236653 H 10.86750062 10.93547525 19.43641414 C 9.96887254 8.31245619 20.32045505 H 10.73984853 8.69972034 19.65889588 H 11.08517256 6.52222500 20.71761969 C 9.00476870 13.58853826 16.24337752 H 8.51660746 13.64114715 15.27028806 C 9.46168905 14.75382471 16.86184221 H 9.33235415 15.71925371 16.37298637 C 10.08624069 14.67733527 18.10808657 H 10.44550786 15.58316838 18.59629695 C 10.25350707 13.44110338 18.73161443 H 10.73781176 13.38365399 19.70759911 NAME = C23H33OP:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C23H33OP/c1-15(2)18-13-21(16(3)4)23(22(14-18)17(5)6)25(8)20-11-9-19(24-7)10-12-20/h9-17H,1-8H3/t25-/m0/s1 # SMILES : COc1ccc(cc1)P(c1c(cc(cc1C(C)C)C(C)C)C(C)C)C # Smarts: Unknown # Reference code: ODUJUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.45299295 16.99113196 28.51207699 C 24.40072337 18.56024067 29.74511458 C 22.58967132 17.76861659 27.57155268 C 21.19676712 17.48673843 27.61683763 C 20.68188829 16.44241794 26.84328956 H 19.60997013 16.24432238 26.88074169 C 21.49218314 15.64912199 26.03008382 C 22.85746037 15.92587194 26.01280411 H 23.50385469 15.30386930 25.38938174 C 23.42815085 16.96216612 26.76039415 C 20.22057439 18.30946879 28.45305490 H 20.81367224 18.83583462 29.21475927 H 18.98477198 18.94370298 26.76022253 C 19.17969910 17.45758206 29.19274237 H 19.65705809 16.65638623 29.77281594 C 20.92345977 14.51624067 25.19469158 H 21.77332274 14.06659827 24.65520130 C 19.92661557 15.02776794 24.14169676 H 20.38482114 15.79425281 23.50287052 H 19.03917988 15.47349376 24.61335373 H 19.58295645 14.20533641 23.49857596 C 20.29967533 13.41798119 26.07176619 H 19.96052711 12.57306157 25.45596226 H 19.42916160 13.79552759 26.62703859 H 21.02348732 13.03916986 26.80530876 C 24.93745038 17.14146489 26.66892170 H 25.20224086 18.03432585 27.24321498 C 25.67731909 15.94807089 27.29772787 H 25.34584275 15.77356296 28.33015578 H 26.76146701 16.13028720 27.31159007 H 25.50260450 15.02053469 26.73390734 C 25.41175840 17.40300234 25.23066790 H 24.90040782 18.27394085 24.80273611 H 25.22780289 16.54175441 24.57275356 H 26.49188285 17.60551553 25.21822172 H 25.29440223 18.10949089 29.29625425 H 23.88264550 17.79801422 30.34084502 C 25.70288082 22.92490699 23.35907732 H 26.44435554 23.55907160 22.86304288 H 25.54346220 22.01483539 22.75836789 P 23.15546230 19.24445757 28.55283557 O 26.24724727 22.61999405 24.63803370 C 24.15369219 20.18755451 27.33811257 C 23.58932670 20.49096925 26.09121883 H 22.61536345 20.07698156 25.82522229 C 24.24928471 21.29312792 25.15988591 H 23.77593651 21.49019206 24.20017897 C 25.50712213 21.82605712 25.47118404 C 26.08037699 21.54623419 26.71864119 H 27.05862296 21.96639856 26.95079143 C 25.41151633 20.74263071 27.63451431 H 25.89149319 20.53995533 28.59217771 C 19.55059713 19.39194910 27.59012675 H 18.85517753 19.99594240 28.19028362 H 20.29993121 20.07019117 27.15946129 H 24.75223916 23.47584021 23.44321117 H 24.70622756 19.36218540 30.42954801 NAME = C30H30NP2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C30H30NP2/c1-2-3-24-33(28-20-12-6-13-21-28,29-22-14-7-15-23-29)30(25-31)32(26-16-8-4-9-17-26)27-18-10-5-11-19-27/h4-23,33H,2-3,24H2,1H3 # SMILES : CCCCP([C](P(c1ccccc1)c1ccccc1)C#N)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: OFEBEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.81728723 32.27258981 39.41858475 C 36.32581827 33.23241557 38.21057787 H 35.61529137 33.87193821 37.68736282 N 39.82238984 28.96441112 37.49174887 C 43.64675739 28.69437402 35.09251889 H 43.51035793 27.65949280 34.77758368 C 43.30871689 29.06955591 36.39228233 H 42.90709176 28.32836955 37.08260135 C 44.58520565 29.11709666 39.61817670 H 45.33892156 29.49061971 38.92292077 C 44.92780656 28.12631266 40.53587325 H 45.94501696 27.73377346 40.55216766 C 43.97331959 27.63680784 41.43176496 H 44.24137043 26.86110830 42.14904312 C 42.67408202 28.14368330 41.39650791 H 41.91871023 27.75960681 42.08280018 C 42.32796585 29.13221094 40.47355847 H 44.41102753 29.34075164 33.17796140 H 41.06389745 35.00460542 33.09405253 H 41.07923178 32.52711498 33.37085617 C 40.39386796 29.92579088 37.85056834 C 41.11705575 31.03795800 38.30593205 P 42.91995324 31.03940055 38.44935976 C 43.46755576 30.40072574 36.80827413 C 43.97886912 31.33983044 35.90079055 H 44.10312872 32.37608147 36.21990500 C 44.31398660 30.96451346 34.59908287 H 44.70920140 31.70612346 33.90408660 C 44.14783100 29.63934606 34.19301700 C 43.27782020 29.63033153 39.57179157 H 41.30675164 29.51116083 40.43775339 P 40.38398462 32.59437168 38.23203421 C 40.56663532 33.43074808 36.61577722 C 40.55832498 34.82512493 36.45686555 H 40.41627000 35.48240810 37.31447444 C 40.73727730 35.38681592 35.19264702 H 40.73726585 36.47067746 35.07755891 C 40.91984300 34.56294027 34.08006050 C 40.92591419 33.17554324 34.23287661 C 40.75413648 32.60967571 35.49492554 H 40.78606618 31.52735808 35.61691507 C 38.60072478 32.48084668 38.55947369 C 38.14749482 31.57386363 39.52922855 H 38.85671688 30.91148945 40.02325079 C 36.79021730 31.50355415 39.83586955 H 36.44288760 30.78877795 40.58121803 C 37.68262224 33.30574430 37.89644241 H 38.02268472 33.99339048 37.12296218 C 41.11398030 33.72926155 39.47056843 H 42.15423560 33.89462379 39.15293162 H 40.58045627 34.68750548 39.38096296 C 41.06040561 33.20637103 40.90785350 H 41.52619174 32.21064041 40.94988722 H 40.01244151 33.07314321 41.21893800 C 41.77125731 34.14103356 41.89210570 H 42.81740633 34.26990351 41.57111132 H 41.31168725 35.14227205 41.84738628 C 41.73446901 33.61902911 43.32858592 H 40.70107889 33.50991088 43.68811399 H 42.25488335 34.29921063 44.01573575 H 42.21724090 32.63448163 43.40490908 NAME = C18H28O4(2):GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H28O4/c1-17(2)7-10-11(8-17)18(3)14-12(10)13(14)15(19)16(18)22-9-21-6-5-20-4/h10-14,16H,5-9H2,1-4H3/t10-,11+,12-,13+,14-,16+,18-/m1/s1 # SMILES : COCCOCO[C@H]1C(=O)[C@@H]2[C@@H]3[C@@]1(C)[C@H]1CC(C[C@H]1[C@H]23)(C)C # Smarts: Unknown # Reference code: OHELUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.35741833 42.71925079 51.49333137 O 48.19127669 47.19139944 53.60015104 O 48.15889584 46.04905989 51.52929386 C 47.61586764 47.09265833 52.30300828 C 47.85853347 44.74048419 52.02008269 C 47.88854383 48.01331623 58.73556774 H 48.39669103 47.43027699 55.90320080 H 47.78580939 48.00942463 51.72445683 H 46.54029618 46.94126188 52.49501580 H 46.79995751 44.49438591 51.81315368 H 48.02213350 44.68793526 53.10802961 H 47.46107257 47.06119204 59.08205453 H 47.37825121 48.28709335 57.80247397 H 47.64353540 48.78140157 59.48311629 H 48.74214836 43.93064509 50.23293124 H 51.04685260 43.26660910 50.07915152 O 50.07199252 43.85383343 51.83488658 C 50.98469109 43.01345442 51.15341519 H 51.96841730 43.16420976 51.61294516 H 50.70626598 41.94687349 51.24525832 O 49.27931307 49.79347509 52.74499517 C 49.57430116 47.50778050 53.60136422 C 49.91785297 48.99097315 53.40262137 C 51.20054310 49.23371551 54.11654474 C 51.15718804 49.23223372 55.64707118 C 49.83883937 49.03959446 56.38995450 C 49.98938780 49.18942979 57.92390038 C 49.41334417 47.89810334 58.55581032 C 49.76955643 46.85391549 57.47503537 C 49.46325774 47.54173019 56.13556634 C 50.29601414 47.07398506 54.90779573 C 51.55081750 47.98566939 54.91765415 C 50.06250115 47.57598398 59.90513848 C 50.61305843 45.58107809 54.88709757 H 51.94323849 49.87764911 53.64896397 H 51.91870527 49.86463953 56.10419736 H 52.55483864 47.56601520 54.92126998 H 50.07911932 46.97933855 52.76782419 H 49.06786803 49.72290475 56.00684846 H 51.05662071 49.27000809 58.18544593 H 49.50046114 50.09469315 58.30948996 H 50.84654243 46.62980742 57.55437256 H 49.23108415 45.90440775 57.60421070 H 49.67050716 46.63675532 60.32202532 H 51.15258442 47.47037644 59.80519741 H 49.86770221 48.36999658 60.64091207 H 51.22387243 45.28451865 55.74970905 H 51.15155810 45.30538687 53.97125416 H 49.68998378 44.98664582 54.90882181 NAME = C20H34N2O10:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C20H34N2O10/c23-17-19(13-29-9-5-25-1-2-26-6-10-30-14-19)21-18(24)20(22-17)15-31-11-7-27-3-4-28-8-12-32-16-20/h1-16H2,(H,21,24)(H,22,23) # SMILES : O=C1NC2(COCCOCCOCCOC2)C(=O)NC21COCCOCCOCCOC2 # Smarts: Unknown # Reference code: OHEYIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.42406946 19.13960337 11.96648017 H 17.38481549 20.34568086 12.77846839 O 19.40615153 20.37492772 13.31961110 C 19.00536396 20.38104539 14.68617021 H 18.01967798 19.90598279 14.81431891 H 19.74467684 19.80850259 15.26003554 C 18.93300773 21.81612904 15.26760501 H 21.04608144 21.91250687 15.74248021 N 17.61113577 22.48249721 17.23384460 O 15.34705130 21.26053680 16.04492221 C 14.77065144 20.21434866 16.81841811 H 14.57853892 19.39611271 16.10845427 H 13.79928220 20.52597408 17.24209596 C 15.66148522 19.68105447 17.93079914 H 15.27632634 18.69315008 18.25746413 H 16.68999662 19.53906749 17.55374297 O 15.65355513 20.60112006 19.01597985 C 16.64355591 20.34651790 20.00588220 H 17.62493343 20.16266301 19.53229948 H 16.37676362 19.46157783 20.61598050 C 16.72322473 21.56963232 20.89410109 H 15.70959538 21.84677527 21.23462957 H 17.34334880 21.35334203 21.78329629 O 17.28900470 22.63185534 20.13262279 C 16.97174651 23.94766767 20.56732256 H 17.60883874 24.24456049 21.42222295 H 15.91597194 23.99862434 20.88889693 C 15.25682986 22.57714875 16.59110910 H 14.96003641 22.55553049 17.64777283 C 18.58712486 21.68862752 16.75407755 O 19.22891007 20.90960565 17.46859274 H 17.42746388 22.38911952 18.24000078 N 17.96347301 22.59660819 14.51953666 O 20.22755741 23.81856849 15.70845895 C 20.80395727 24.86475663 14.93496305 H 20.99606979 25.68299258 15.64492689 H 21.77532652 24.55313120 14.51128520 C 19.91312347 25.39805080 13.82258204 H 20.29828235 26.38595519 13.49591704 H 18.88461207 25.54003777 14.19963822 O 19.92105357 24.47798521 12.73740132 C 18.93105279 24.73258738 11.74749897 H 17.94967527 24.91644227 12.22108170 H 19.19784508 25.61752745 11.13740069 C 18.85138397 23.50947296 10.85928008 H 19.86501333 23.23233001 10.51875161 H 18.23125991 23.72576325 9.97008488 O 18.28560399 22.44724994 11.62075838 C 18.60286219 21.13143761 11.18605862 H 17.96576996 20.83454480 10.33115823 H 19.65863676 21.08048094 10.86448426 C 20.31777878 22.50195652 15.16227207 H 20.61457219 22.52357474 14.10560832 C 16.98748458 23.39047855 14.99930385 O 16.34569838 24.16949939 14.28478837 H 18.14714463 22.68998556 13.51338040 C 17.19090043 24.90121468 19.40919997 H 17.15053922 25.93950189 19.78690098 H 18.18979321 24.73342441 18.97491278 O 16.16845715 24.70417750 18.43377007 C 16.56924473 24.69805983 17.06721097 H 17.55493070 25.17312245 16.93906228 H 15.82993187 25.27060262 16.49334563 C 16.64160097 23.26297619 16.48577616 H 14.52852720 23.16659839 16.01090095 NAME = C7H5NSSe(2):GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C7H5NSSe/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) # SMILES : [Se][C]1Nc2c(S1)cccc2 # Smarts: Unknown # Reference code: YAHLIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.55763386 22.95922113 28.27109707 N 30.88263030 22.89438449 28.60515183 H 31.21234494 22.08902736 29.12980942 C 31.69857286 23.93885507 28.20466110 C 33.06853663 24.08457664 28.43103636 H 33.62621578 23.32652090 28.98030460 S 29.29044471 24.44691019 27.37956636 C 33.70016777 25.22475844 27.93522179 H 34.76849545 25.35645574 28.10123389 C 32.98327349 26.19900179 27.22922494 H 33.49834760 27.08099577 26.85131320 C 31.61320748 26.05503760 27.00205835 H 31.05643979 26.81291197 26.45303743 C 30.97408381 24.91823830 27.49423157 NAME = C21H21NO6S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C21H21NO6S/c1-11-4-7-14(8-5-11)29(24,25)22-16-9-6-13(26-3)10-15(16)17-18(22)20(27-12(2)23)21-19(17)28-21/h4-10,17-21H,1-3H3/t17-,18+,19+,20-,21+/m0/s1 # SMILES : COc1ccc2c(c1)[C@@H]1[C@H]3O[C@H]3[C@H]([C@@H]1N2S(=O)(=O)c1ccc(cc1)C)OC(=O)C # Smarts: Unknown # Reference code: OHOHID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.70319349 65.67799909 32.82891914 C 32.06228552 65.21327462 32.74189418 H 32.19307112 64.19869248 32.35920161 C 31.59926809 66.32318839 31.89624342 O 31.25580833 68.69673179 32.52195703 O 31.60494166 69.21081759 30.33428317 C 32.19779886 67.61082658 32.40971048 C 31.07333025 69.45016293 31.39858835 C 30.14650759 70.59967829 31.68770462 H 29.91076711 71.12352554 30.75811816 H 30.63163256 71.29093763 32.38987618 H 29.22775758 70.24078015 32.16745060 O 37.40398018 63.55136222 32.98044323 C 35.02818779 66.85530408 33.75674754 C 36.40493707 66.99749988 33.57254217 C 37.15882227 65.85663300 33.32326755 H 38.23586228 65.92346576 33.17677297 C 36.55405329 64.59059412 33.23792195 C 35.16683383 64.45746738 33.40050855 H 34.67919737 63.48724184 33.32964504 C 34.41705315 65.60260615 33.66045170 C 32.92861843 65.73897074 33.87089069 H 32.61976301 65.30237218 34.83466402 C 32.68304391 66.37217833 38.31095635 H 31.71463737 66.24445049 38.79685819 C 33.73466300 65.49872709 38.62514900 C 34.97179208 65.69367862 37.99355946 H 35.80479920 65.02904719 38.22714553 C 33.55105530 64.40431736 39.64098157 H 32.51555363 64.04203660 39.66119257 H 33.78882093 64.76845298 40.65215051 H 34.21120276 63.55154062 39.43889662 C 36.84584214 62.24631020 32.87825068 H 37.68735185 61.57763181 32.67276773 H 36.11964914 62.17974009 32.05203288 H 36.35869633 61.93866562 33.81773188 S 34.27226293 68.78189332 35.47679138 O 35.63850085 69.25559821 35.46300179 O 33.14789111 69.69009451 35.53110911 N 34.07462179 67.88522515 34.03797508 H 33.01274423 67.92000940 31.73921073 C 32.73415566 67.28575312 33.82223491 H 32.02479271 67.66655261 34.56211504 H 36.87479675 67.97565186 33.64025543 C 34.09312889 67.57188231 36.77072226 C 32.85124686 67.40221637 37.38920074 H 32.03415542 68.08177299 37.15223653 C 35.16153257 66.72121272 37.07367997 H 36.12839180 66.86800094 36.59644712 NAME = C6H6N8:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H6N8/c1-3-4-5(9-13(3)2)10-14-6(7-4)8-11-12-14/h1-2H3 # SMILES : CN1[N]c2c([C]1C)nc1n(n2)nnn1 # Smarts: Unknown # Reference code: WEZCAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.65275723 21.70342456 25.46728725 H 14.96013588 20.61632526 24.95142134 H 14.51558492 20.72054725 26.66849385 H 14.43184907 22.76357215 28.40976245 C 14.51373581 23.62012384 27.72906925 H 13.56192337 23.75087797 27.19928906 H 14.75823502 24.52397229 28.29064776 N 19.48703756 22.08522359 22.90474319 N 20.46758097 22.99211745 22.94252633 N 17.45262782 21.90442605 24.21655568 C 18.60220660 22.45445879 23.84137065 C 16.86542621 22.59084309 25.19906485 C 15.65554153 22.37341074 25.88957336 N 18.57302736 24.35273379 25.41407799 N 19.11700114 23.64115805 24.44202385 N 16.61217970 24.28484198 26.76594281 N 15.58942872 23.39952845 26.77610985 N 20.28260455 23.94214147 23.85175870 C 17.41629839 23.80058599 25.79281742 NAME = C26H20O4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C26H20O4/c1-5-13-21(14-6-1)27-25(28-22-15-7-2-8-16-22)26(29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24/h1-20H # SMILES : c1ccc(cc1)OC(=C(Oc1ccccc1)Oc1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: OJEJAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.35417012 15.82723978 12.83913247 C 25.11541084 23.62194691 9.52719117 H 25.32375277 24.07288552 8.55785441 H 23.03809109 23.22583432 9.08300495 C 22.10503202 25.39458133 16.44866617 H 21.29600874 25.97216452 16.89391531 C 21.95461474 24.02425204 16.23420764 H 21.02599226 23.52595789 16.51241368 O 24.24245773 21.84637892 13.20313788 O 26.54141797 21.07109910 15.88571975 C 24.58517682 22.47165171 12.00550220 C 26.19869889 20.44582632 17.08335543 C 25.86964176 22.93925239 11.72961334 C 24.91423394 19.97822565 17.35924429 H 26.65853264 22.85652213 12.47520166 H 24.12534305 20.06095592 16.61365597 C 26.12519217 23.51503670 10.48395920 C 24.65868353 19.40244135 18.60489843 H 27.12784590 23.88153391 10.26400572 H 23.65602979 19.03594413 18.82485191 C 23.83491669 23.14734480 9.82239031 C 26.94895900 19.77013323 19.26646732 C 23.56286915 22.57326486 11.06232982 C 27.22100655 20.34421318 18.02652781 H 22.57156374 22.19886396 11.31351621 H 28.21231196 20.71861407 17.77534142 C 25.08136665 21.99021313 14.27242208 C 25.70250906 20.92726489 14.81643554 O 25.26881478 23.24851659 14.77171697 O 25.51506093 19.66896143 14.31714065 C 24.17040318 23.91663130 15.30985029 C 26.61347253 19.00084672 13.77900733 C 24.33685981 25.28625208 15.51384386 C 26.44701590 17.63122594 13.57501375 H 25.27612942 25.75450680 15.22320323 H 25.50774629 17.16297121 13.86565438 C 22.98460442 23.27395126 15.66431309 C 27.79927129 19.64352676 13.42454452 H 22.86524205 22.20493935 15.49696968 H 27.91863365 20.71253867 13.59188793 C 25.66846485 19.29553113 19.56166646 H 25.46012292 18.84459252 20.53100322 H 27.74578460 19.69164371 20.00585268 C 23.30075079 26.02033687 16.08700809 H 23.42970559 27.09023824 16.24972514 C 28.67884369 17.52289669 12.64019144 H 29.48786697 16.94531351 12.19494230 C 28.82926097 18.89322599 12.85464997 H 29.75788344 19.39152014 12.57644391 NAME = C30H32ClNO2:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C30H32ClNO2/c1-18-6-12-21(13-7-18)32-22-14-29(2,3)16-24(33)27(22)26(19-8-10-20(31)11-9-19)28-23(32)15-30(4,5)17-25(28)34/h6-13,26H,14-17H2,1-5H3 # SMILES : Cc1ccc(cc1)N1C2=C(C(=O)CC(C2)(C)C)[C@@H](C2=C1CC(C)(C)CC2=O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: OJIFOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.49265582 19.31836704 30.53173613 C 23.17287318 20.34260499 28.68836151 C 22.13967983 19.40510915 28.23967323 C 21.26612375 19.82196536 27.06705382 H 20.37446319 20.32224929 27.48557982 H 20.90952485 18.90670950 26.57510701 C 21.96711821 20.76652517 26.07715406 C 22.52373659 21.96182359 26.87583154 C 23.32057544 21.55814538 28.08633740 C 23.10860277 20.03178684 25.34760808 H 23.86557975 19.64444360 26.04206733 H 23.61146200 20.70394767 24.63739682 H 22.71392717 19.17900345 24.77858234 C 20.96012489 21.28668647 25.04169837 H 21.43855616 21.98246044 24.33653491 H 20.12572811 21.81541128 25.52459090 H 20.53824142 20.45765525 24.45676464 H 23.14011181 22.58699043 26.21471092 H 21.68751647 22.60949261 27.19634045 C 23.67726671 24.84581783 28.07678876 H 22.84777392 24.79850894 28.78203624 C 23.94039462 26.01429380 27.36519884 H 23.30588538 26.88808276 27.52004805 C 25.00248706 26.08604831 26.45266432 C 25.29986137 27.36039578 25.70929417 H 24.38548873 27.93286508 25.50899211 Cl 28.41931219 16.15285416 27.79110498 C 27.17288272 17.22964490 28.36885039 C 26.25882184 16.78001291 29.32061479 H 26.32408384 15.76185418 29.70005396 C 25.26757587 17.64854178 29.77482492 H 24.54884320 17.30727443 30.51872744 C 25.17558626 18.95729142 29.29346432 C 26.10698349 19.38230755 28.33768289 H 26.06027444 20.39822666 27.94328922 C 27.10599792 18.53030187 27.87013096 H 27.82731009 18.86624944 27.12713260 C 24.66916233 21.09741640 30.50005558 C 24.08207167 19.89379018 29.80533135 H 27.46588053 21.45491951 30.40300591 O 24.99450099 19.85277089 32.47190395 H 26.48069945 21.71954908 33.32533013 C 25.14150629 20.92056577 31.87594409 N 24.21704104 22.49991886 28.60822976 C 24.79447024 22.30074175 29.86902643 C 25.51441533 23.46691212 30.48944582 H 24.76958259 24.16271274 30.91671482 H 26.03603246 24.04030496 29.71030398 C 26.51970307 23.05903868 31.58466464 C 24.47777153 23.71838641 27.88503923 C 25.79338851 24.94275707 26.27126982 H 26.62211694 24.96974263 25.56243992 C 25.53827119 23.76958099 26.97827618 H 26.15630279 22.88429545 26.82932973 H 27.48341214 25.02259453 31.64242678 C 27.74225821 22.36168664 30.95681534 H 28.45875061 22.06839838 31.73618876 H 28.26123923 23.03851104 30.26282299 H 25.79685826 27.16183795 24.75173791 H 25.96800988 28.00845259 26.29653023 C 25.79986206 22.11007046 32.55668722 H 25.00566436 22.66209929 33.09056304 C 26.98501684 24.31989882 32.32659605 H 26.13944981 24.84510949 32.79363503 H 27.70060841 24.06404380 33.12024853 NAME = C10H13NO3S(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H13NO3S/c1-4-14-10(13)8-9(15-3)7(5-11-8)6(2)12/h5,11H,4H2,1-3H3 # SMILES : CCOC(=O)c1[nH]cc(c1SC)C(=O)C # Smarts: Unknown # Reference code: WIBGOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.36098795 37.29626886 31.88134372 C 27.00130228 37.56915233 32.48783491 H 26.24369419 36.94852165 31.99131014 H 26.71351553 38.62116045 32.36320877 H 26.98720090 37.32844684 33.55896523 H 34.09647907 38.72239968 29.50166676 H 32.67703671 37.78907032 30.09927171 S 34.14278272 38.70909708 31.83760833 O 29.32203561 38.14300895 32.55789567 O 30.96630794 37.18514822 31.29912955 C 31.50435925 38.80053363 32.99086114 C 30.63471416 37.96955984 32.17147570 H 28.66622893 36.24728522 32.00205168 C 33.28462017 38.68674178 30.23831879 H 32.66254394 39.58329278 30.12861766 O 35.51620141 39.78523213 34.15338334 N 30.97641468 39.39272767 34.13615211 C 31.95173715 39.94955923 34.87837761 H 31.73445329 40.43822749 35.82140342 C 33.17051004 39.75522351 34.22614823 C 32.89090747 39.04464784 33.00109709 C 34.48944904 40.17968576 34.70176673 C 34.55380557 41.11870654 35.89567807 H 35.60124554 41.36208725 36.09688515 H 34.12098086 40.64606653 36.78983028 H 33.99140528 42.04380841 35.70618704 H 29.99138707 39.33404170 34.36539218 NAME = C27H21ClN4OS:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C27H21ClN4OS/c28-20-12-10-18(11-13-20)23-25(34-27(31-23)32-14-16-33-17-15-32)24-21-8-4-5-9-22(21)29-26(30-24)19-6-2-1-3-7-19/h1-13H,14-17H2 # SMILES : Clc1ccc(cc1)c1nc(sc1c1nc(nc2c1cccc2)c1ccccc1)N1CCOCC1 # Smarts: Unknown # Reference code: OJUPUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 1.20747096 20.31470930 13.36948619 O 2.61437707 19.43295203 12.11443483 C 1.89386243 19.44662011 13.34738326 C 2.83084777 19.49687127 14.54595258 H 3.41243810 18.55850094 14.60988161 H 2.27321161 19.61435071 15.48141468 N 8.38219897 25.09851934 18.88568117 C 8.54664024 24.36112338 17.79357762 N 7.60787815 23.54609452 17.24178610 C 6.39322004 23.50751376 17.78559707 C 6.04110073 24.40231338 18.85227553 C 4.73505927 24.61077064 19.35000723 C 4.52266229 25.45614531 20.41932823 C 5.60947793 26.12610937 21.02623172 C 6.88704245 25.98292168 20.52930622 C 7.12956564 25.14430450 19.41138325 C 5.47298110 22.55042807 17.18461585 S 5.62853501 22.30325756 15.45900111 C 4.26271521 21.20679875 15.52846931 N 3.79313956 20.98401936 16.74065169 C 4.47444453 21.71551472 17.67871735 N 3.73852856 20.63643980 14.40779603 C 4.42103685 20.73089224 13.12516255 C 3.40364706 20.61127333 11.99269007 C 4.13862590 21.48144878 19.09416970 C 2.80272174 21.25943603 19.46403893 C 5.12434306 21.44814512 20.09256676 H 3.89504062 24.10202645 18.88203992 H 3.51246869 25.61056094 20.79706350 H 7.73484465 26.51942160 20.95339405 H 5.18637344 19.93716092 13.03221040 H 4.92745817 21.70379163 13.05446976 H 3.91844848 20.54515230 11.02621881 H 2.74986583 21.50473212 11.98778749 H 2.03468474 21.25807450 18.69203076 H 6.17172780 21.57790251 19.82403511 H 9.32401746 22.93366836 15.63851963 C 2.45172109 21.05119986 20.79440069 C 3.44956913 21.04849520 21.77031231 C 4.78841335 21.23659858 21.42596708 Cl 3.01886250 20.79349912 23.43809924 H 5.42840205 26.77988803 21.87963960 H 1.41314302 20.89140421 21.07840079 H 5.55805234 21.21044097 22.19485540 C 9.86874420 24.38916604 17.12359601 C 10.88834661 25.22802842 17.60151226 C 12.12802109 25.26020072 16.96892692 C 12.36866413 24.45757227 15.85017335 C 11.35915052 23.62106202 15.36884050 C 10.11763422 23.58489361 16.00008927 H 10.68577813 25.84809942 18.47295249 H 12.91228609 25.91554407 17.34836996 H 13.34009842 24.48422793 15.35600834 H 11.54190284 22.99127080 14.49788373 NAME = C27H29N3O5S:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C27H29N3O5S/c1-20-13-15-24(16-14-20)36(32,33)29-28-17-25-21(2)35-30(18-22-9-5-3-6-10-22)26(25)27(31)34-19-23-11-7-4-8-12-23/h3-17,21,25-26,29H,18-19H2,1-2H3/b28-17+/t21-,25-,26-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N/N=C/[C@@H]1[C@@H](C)ON([C@H]1C(=O)OCc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: OKEDIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 8.96355435 16.98295259 30.68725932 O 10.61412770 18.12507012 23.55152126 O 10.81574417 20.65167304 23.41926783 N 10.12237345 18.66493823 26.47700281 N 10.03859180 19.61869306 25.51153986 H 9.97545066 20.60598049 25.78769824 C 8.49546073 17.61213158 29.48753735 H 7.95739071 18.55359028 29.72653962 C 7.56815868 16.65118523 28.77176325 H 8.08873791 15.71119327 28.54913599 H 7.22145807 17.09339481 27.82847614 H 6.69049075 16.42727279 29.39045247 C 9.79959427 17.94432206 28.74407629 H 10.22946405 17.01696559 28.34078987 C 9.70387285 18.95301830 27.65436008 H 9.29574554 19.95021414 27.89822498 H 9.24502830 19.21305036 32.11428474 O 12.74400111 17.23848427 29.53279144 O 12.65519274 19.50951597 29.33060797 N 10.23358688 17.61300156 31.07101920 C 12.66718459 19.27244319 24.69761833 C 13.47301289 20.41294479 24.72548374 C 14.78751466 20.30486703 25.17376790 H 15.42261939 21.19190457 25.18349056 C 15.31086559 19.07653184 25.60434794 C 16.71218830 18.98054564 26.14151936 H 17.37148994 19.73051026 25.68716902 H 17.14449766 17.98779009 25.96560496 H 16.72452634 19.15217702 27.22972098 C 14.47838743 17.94782366 25.56200086 H 14.86614700 16.98182387 25.88809679 C 13.16299324 18.03414113 25.11419064 H 12.52425500 17.15415797 25.07562034 C 10.65711759 18.43875487 29.93109343 H 10.45559960 19.51127701 30.10362781 C 12.14066828 18.28447762 29.60932906 C 14.01725256 19.52565193 28.80510477 H 14.01750645 20.36179726 28.09679964 H 14.18038267 18.58823904 28.26318774 C 15.05240368 19.72003342 29.87717419 C 15.41267654 21.00844662 30.29085666 H 14.92139073 21.87296401 29.84140046 C 16.39351171 21.19357310 31.26429630 H 16.66843355 22.20166175 31.57486709 C 17.02682742 20.08757878 31.83498226 H 17.79880079 20.23034650 32.59134906 C 16.66996798 18.79912470 31.43300986 H 17.16006376 17.93301625 31.87805985 C 15.68655130 18.61586639 30.46120446 H 15.39356448 17.61205440 30.15367709 C 9.99406574 18.41351068 32.28155550 H 9.58738038 17.72429671 33.03430808 C 11.29773060 19.01837760 32.74682565 C 11.43596859 20.40379202 32.88126240 H 10.58392504 21.05065733 32.66499645 C 12.65016306 20.96346214 33.28284816 C 13.74431530 20.13997894 33.54410322 H 14.69865613 20.57315773 33.83986857 C 13.61750489 18.75627575 33.40556135 H 14.47451833 18.11075901 33.59436837 C 12.40341742 18.19781883 33.01227160 H 12.30992138 17.12013968 32.87950545 H 13.07589437 21.36411978 24.37412322 H 12.74291277 22.04513189 33.38145921 NAME = C22H26N2O3S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H26N2O3S/c1-21(2)18-8-10-22(21,20(25)13-18)15-28(26,27)24-11-9-17(12-19(24)14-23)16-6-4-3-5-7-16/h3-7,12,18-19H,8-11,13,15H2,1-2H3/t18-,19+,22-/m1/s1 # SMILES : N#C[C@@H]1C=C(CCN1S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)c1ccccc1 # Smarts: Unknown # Reference code: OKEFEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 51.76177525 45.86409912 52.64639787 H 52.45768045 47.10314979 51.59724013 C 52.45822140 46.71777855 52.62759686 C 51.94555441 47.79795569 53.57700382 H 52.44881929 48.76108714 53.36979002 H 50.86665416 47.94021209 53.45587589 C 51.15121190 49.99613494 57.86673149 C 52.35395169 49.54341384 58.75927377 H 52.19896400 48.53012100 59.14207571 H 53.27030351 49.51807174 58.15706273 C 52.42608964 50.61674576 59.88034222 H 52.36103326 50.17525807 60.88300753 H 53.36580512 51.18102133 59.83838612 C 51.20942768 51.51090245 59.57781376 H 51.23324948 52.49446706 60.06460233 C 49.95422822 50.67881470 59.89284572 H 50.00859844 50.13585475 60.84670349 H 49.02425397 51.26323373 59.91113604 C 49.90907306 49.69602041 58.71629062 C 51.20615274 51.57033788 58.01516593 C 52.46458222 52.21375313 57.42096673 H 52.40881973 52.24578759 56.32431166 H 53.39380471 51.69569333 57.67955851 H 52.55038487 53.25298758 57.77045627 C 49.97997369 52.28653857 57.42822113 H 49.02268306 51.82953572 57.70843053 H 50.02417819 52.29902888 56.33041592 H 49.95920904 53.33397083 57.76069859 C 51.10701991 49.49028173 56.43662262 H 51.99550220 49.83954577 55.89385662 H 50.21188704 49.85034438 55.91530585 N 52.18947332 47.37034786 54.95436699 O 51.54766727 46.97322931 57.32167173 O 49.77457254 47.36433160 55.55139520 O 49.05205701 48.87026977 58.48794157 S 51.04894715 47.67570834 56.15717693 C 54.63723413 45.52369031 51.97615521 C 56.03135517 45.68281860 51.88634459 H 56.53375127 46.38549240 52.55127792 C 56.77225856 44.98449324 50.93602489 H 57.85085401 45.13129613 50.87902525 C 56.13632293 44.11359346 50.04874375 H 56.71554682 43.56957760 49.30308449 C 54.75155503 43.95518463 50.11640550 H 54.24436778 43.27940775 49.42781882 C 54.00888558 44.65779371 51.06402153 H 55.34371244 46.14179245 54.50121860 C 53.84956043 46.25355010 52.99497829 C 53.59181016 47.21421288 55.31087543 H 53.63305160 46.63563536 56.24643041 C 54.34843010 46.48665461 54.22187255 C 54.26091855 48.51769964 55.57215289 N 54.73664490 49.56235774 55.76120468 NAME = C27H24NOP:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C27H24NOP/c1-29-25-17-10-18-26(27(25)28-20-19-21-11-8-9-16-24(21)28)30(22-12-4-2-5-13-22)23-14-6-3-7-15-23/h2-18H,19-20H2,1H3 # SMILES : COc1cccc(c1N1CCc2c1cccc2)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: OLIJUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.25961192 54.64045779 24.93972155 C 13.54921028 54.40716847 23.74088988 C 12.34311117 55.07911090 23.50431748 C 13.48664932 53.30021868 21.62338887 H 12.48218182 52.86427140 21.74441061 H 15.05633265 51.95950699 24.66408880 H 14.12720034 52.59152730 21.08967252 H 11.77973863 54.90554294 22.59000901 H 13.41382676 54.23330268 21.04316796 C 13.76685982 55.56068637 25.87878012 C 12.56066647 56.23105484 25.63175809 C 11.86155066 55.98199480 24.45342229 C 16.97500145 55.51113468 23.90087178 H 10.91935891 56.49750358 24.26484941 H 12.17102704 56.94208826 26.35805141 H 16.22252242 56.28868382 23.77337317 H 18.51900016 56.57251601 22.84156115 N 15.48381758 53.97271690 25.21433070 C 16.67835971 54.33161941 24.58321472 C 13.41871301 53.58050555 28.29151045 C 15.52250187 52.51907111 25.49364101 C 17.64206782 53.32233122 24.75388743 C 18.91781582 53.48590916 24.23830551 C 17.03093286 52.21555829 25.58177662 C 19.23259945 54.66444647 23.54250678 H 12.57039252 53.93418734 27.70471972 H 14.98026626 52.29494689 26.41877821 H 17.27212536 51.20852891 25.21910501 H 17.37632602 52.28439930 26.62665408 H 19.67025253 52.70623903 24.36818893 H 20.22974385 54.80069030 23.12556694 C 14.61503975 54.31439734 28.29468660 C 13.31261718 52.39554989 29.02025676 C 15.70137057 53.83374656 29.03841605 C 14.40160669 51.92604309 29.75894463 C 15.59621826 52.64841600 29.76806835 H 12.37824592 51.83351490 29.00748107 H 16.64030934 54.38928277 29.02865266 H 14.32000712 50.99653561 30.32250545 H 16.45128284 52.28433952 30.33811879 P 14.87569356 55.85939118 27.32602389 C 14.01740880 58.43748338 27.85849210 C 18.26691405 55.66038307 23.38324747 H 14.64849106 58.67413256 26.99959151 H 13.44224446 60.48892371 28.17824317 C 13.10908269 56.82016235 29.40170149 C 13.89672854 57.10070615 28.27661743 C 12.44947329 57.84709119 30.08097945 C 13.34354994 59.45968676 28.52423625 C 12.55776102 59.16694908 29.64188028 H 12.03973433 59.96602745 30.17222175 H 13.01029765 55.79409116 29.75446367 H 11.84479160 57.61120592 30.95731920 NAME = C5H8N2S:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H8N2S/c1-4-3-8-5(6)7(4)2/h3,6H,1-2H3/b6-5- # SMILES : Cn1c(C)csc1=N # Smarts: Unknown # Reference code: OLIKIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.10742240 16.56681580 25.68179099 H 23.02988378 15.90795973 24.82559102 H 22.74511845 18.16961809 23.58381155 S 23.35358035 15.93820364 27.29204301 H 23.93679437 20.43828193 26.69033822 C 22.83044357 18.78947950 24.48261625 H 23.66893231 19.48660191 24.33644067 H 21.91445708 19.39291679 24.56768454 N 23.17142887 18.48265636 26.94449042 C 23.35777860 17.58075981 27.99147567 N 23.49909384 17.95148284 29.21381985 H 23.62490442 17.16300318 29.84790027 C 23.13099720 19.90977499 27.21792686 H 22.16399250 20.34268725 26.92711275 H 23.26853200 20.02952857 28.29732944 NAME = C30H30O3S:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C30H30O3S/c1-17-12-19(3)25-23(14-17)28(6)16-21(5)30(31)29(27(28)32-25,34-22-10-8-7-9-11-22)24-15-18(2)13-20(4)26(24)33-30/h7-16,27,31H,1-6H3/t27-,28+,29-,30-/m0/s1 # SMILES : Cc1cc(C)c2c(c1)[C@]1(Sc3ccccc3)[C@H]3Oc4c([C@@]3(C)C=C([C@@]1(O2)O)C)cc(cc4C)C # Smarts: Unknown # Reference code: OLOYOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.71418454 38.04349066 38.73355274 H 31.48933535 37.05857516 39.17161706 H 32.27872916 37.86460062 37.80841987 H 30.75688921 38.50453071 38.45906569 C 31.82833223 39.85287765 40.49718835 H 30.74692313 39.96632122 40.39103564 C 31.77551000 41.67370549 42.28791399 H 30.69414980 41.65144909 42.10773034 H 32.13790625 42.69089902 42.07899473 C 36.63936001 40.54412578 39.93295190 H 36.55570070 40.10243162 38.93545344 C 33.87925929 38.77045536 39.82327694 H 34.41552049 38.05581591 39.19555656 C 37.17006423 41.76776015 40.04361147 C 36.04771735 39.70653792 41.04083256 C 35.96271831 40.49361890 42.38087993 H 35.95377249 39.77634428 43.21967201 C 37.06239863 41.51415714 42.61540859 C 36.78986407 38.36989132 41.17643558 H 37.84565137 38.53043259 41.42534758 H 36.74931950 37.81384387 40.23004097 H 36.32963209 37.74539201 41.95412974 C 39.35078582 41.76535908 42.25898348 C 38.41491120 40.94632690 42.88968210 C 38.83074765 39.89974167 43.70979733 H 38.10125163 39.27145428 44.22313764 C 40.19877682 39.67344729 43.89193342 C 41.11266564 40.53636279 43.26180392 H 42.18114182 40.37515468 43.42476312 C 40.72820581 41.59922495 42.43834883 C 40.68981870 38.53854827 44.75332642 H 39.86197358 38.05938777 45.29098276 H 41.41842696 38.88512506 45.50006964 H 41.18771637 37.76150803 44.15402896 C 34.55797233 39.55279203 40.74818667 C 32.48516042 40.65966049 41.43845277 C 33.86217255 40.46544853 41.53523919 H 31.95271864 41.49262181 43.35775248 H 38.14640632 41.52278281 46.19656831 O 34.67374740 41.16784923 42.38989265 C 37.63937705 42.55521594 38.85418918 H 38.70334713 42.81244162 38.94347086 H 37.08606042 43.50191353 38.77793613 H 37.48821423 41.98705870 37.92881272 C 37.33233287 42.45220174 41.38531888 C 41.70697585 42.54314455 41.80560924 H 41.58198373 43.56000099 42.20754740 H 41.55204623 42.61356841 40.71971492 H 42.74004967 42.22561670 41.99033081 C 38.01607935 43.14960246 44.79068989 C 38.62308586 42.42904535 45.82728025 C 39.83526285 42.86147727 46.36324932 H 40.30755216 42.28868660 47.16118483 C 40.44358049 44.01807084 45.87391041 H 41.39440375 44.35211200 46.28911059 C 39.83032195 44.75003053 44.85497585 H 40.29861058 45.65737677 44.47351769 C 38.61859557 44.32196265 44.31520159 H 38.15423526 44.88067376 43.50464818 O 36.63570395 43.63856871 41.37980983 H 36.35284666 43.78579242 42.31769577 O 38.80073528 42.75705981 41.51001767 S 36.47662177 42.56075439 44.10985206 NAME = C8H10N2O(2):GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H10N2O/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9H,10H2,1H3 # SMILES : COc1ccc(cc1)C(=[NH2])[NH] # Smarts: Unknown # Reference code: EZOTOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.01030674 37.16250667 37.62177448 H 36.58775107 36.57419656 38.36637847 N 35.01388023 38.06860460 37.27347441 H 34.52563247 38.70652932 36.63920914 C 36.23833141 37.91537805 36.89800724 C 36.90497741 38.63421005 35.77531726 C 37.82532952 37.99538975 34.93567229 C 36.59860222 39.98192024 35.51629161 H 35.90203543 40.50713725 36.17072343 C 37.18510051 40.66115270 34.46038469 H 36.95809079 41.70889362 34.26754982 C 38.09792383 40.00433287 33.61936018 O 38.61483807 40.75724823 32.60622534 H 38.06260551 36.94462520 35.10234659 C 38.41636552 38.66174725 33.86062593 H 39.11110843 38.12473516 33.21851795 C 39.54805929 40.13905798 31.72445532 H 39.09607324 39.28918753 31.18906569 H 39.83086558 40.91159659 31.00295168 H 40.44640370 39.79673879 32.26215046 NAME = C21H32O3:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C21H32O3/c1-18(2)10-9-17(22)20(5)15-8-11-21(23-12-13-24-21)19(3,4)14(15)6-7-16(18)20/h6,15-16H,7-13H2,1-5H3/t15-,16-,20-/m1/s1 # SMILES : O=C1CCC([C@@H]2[C@@]1(C)[C@@H]1CCC3(C(C1=CC2)(C)C)OCCO3)(C)C # Smarts: Unknown # Reference code: OMEQIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.81540223 30.83776825 18.84009268 H 35.66438804 32.23352432 17.77106642 C 36.17993502 32.72149289 19.84247435 H 35.13427591 32.81742044 20.17444033 H 36.50572254 33.73720807 19.56229438 C 37.05340179 32.23719037 21.01771132 C 36.45966582 30.98095430 21.67620272 H 35.46584697 31.21077817 22.08757654 H 36.34570786 30.13805284 20.98868170 C 37.03270030 33.36520015 22.07147966 H 35.99515434 33.61138644 22.33899594 H 37.50647817 34.28035254 21.68789483 H 37.54555011 33.08233704 23.00006694 O 38.76837330 25.54441352 20.31081947 O 37.51560226 27.17921628 21.34104230 C 37.95370674 24.92045804 21.30714732 H 38.53417392 24.74443936 22.22945579 H 37.59854455 23.95854193 20.91456799 C 36.84235106 25.93662852 21.53385856 H 36.01866761 25.80882023 20.80831545 H 36.42978194 25.92837481 22.55004968 C 38.50794666 26.96247065 20.32677321 C 37.95995040 27.37194023 18.95927117 H 37.05466569 26.78076449 18.76019733 H 38.68667569 27.09371551 18.18318707 H 36.80902131 29.05138953 19.60233556 C 39.46244597 29.26523563 20.60671576 C 39.78880914 27.76997088 20.71907765 C 40.94411169 27.41561556 19.75053949 H 40.74411498 27.69711694 18.71061954 H 41.14161980 26.33672671 19.77501225 H 41.85159028 27.94625649 20.06666053 C 40.23393373 27.34908458 22.12647487 H 41.16982104 27.85025848 22.40504977 H 40.43020651 26.26954164 22.13949414 H 39.47402410 27.57473336 22.88283561 H 40.16765988 29.74449029 22.52416176 O 37.91205109 31.64412072 16.91350421 C 37.64092253 28.86490608 18.91244929 H 37.29759613 29.12467831 17.90173157 C 38.87400277 29.71712831 19.28497563 H 39.61244130 29.45936501 18.50558588 C 39.72861359 30.12317923 21.60096991 C 39.51310212 31.60240994 21.55527952 H 40.48680411 32.09745926 21.39292041 H 39.19755166 31.95160586 22.54905083 C 38.51484167 32.07582120 20.48633635 H 38.79775093 33.11187861 20.23231600 C 38.75667055 31.29106630 19.14936799 C 40.10609441 31.76968213 18.57029458 H 40.23414329 31.38738479 17.55162395 H 40.94188933 31.41294240 19.18563110 H 40.15320517 32.86629931 18.52453173 C 37.65973223 31.59971729 18.10795364 H 37.08793539 30.62439576 22.50222907 NAME = C5H9N3O2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C5H9N3O2/c1-2-3-4-6-7-5(9)8(4)10/h10H,2-3H2,1H3,(H,7,9) # SMILES : CCCc1n[nH]c(=O)n1O # Smarts: Unknown # Reference code: YASSIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.78647745 49.89579295 53.04768962 H 46.73619947 49.49711706 54.06926307 H 45.91209987 49.51687376 52.49935492 C 48.09145138 49.49321302 52.36249246 H 48.94906982 49.86156850 52.94475664 H 48.18173633 48.39698536 52.33283740 C 49.44137221 49.65156626 50.22887186 C 48.18447787 50.03272734 50.92210200 H 47.35560877 49.64480793 50.31431834 C 51.66015969 49.57174298 49.71464288 N 50.89408281 48.71819834 48.96055838 N 49.54786336 48.76176386 49.26290972 N 50.68336395 50.14345566 50.52270358 H 52.00991802 51.15436089 51.28737793 H 46.68921182 50.98895153 53.11297530 H 48.09596105 51.13105936 50.93284450 O 51.03415722 51.10494816 51.44730609 O 52.86002384 49.84714228 49.75945990 NAME = C14H9Cl5:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H/t13-/m0/s1 # SMILES : Clc1ccc(cc1)[C@H](C(Cl)(Cl)Cl)c1ccccc1Cl # Smarts: Unknown # Reference code: OPDDTE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 16.41981835 16.60406365 18.16791183 C 15.09889998 16.30615075 20.48810434 C 16.30901365 16.08102800 19.83179436 C 18.22303350 11.45123216 18.94338908 H 14.28710013 16.79532265 19.95329846 H 17.94121034 10.53657935 19.46138401 C 14.94635866 15.90454273 21.81212487 C 16.00642325 15.28167138 22.46882814 H 14.00118756 16.08152835 22.32421625 H 15.90274173 14.96571306 23.50611832 Cl 21.34180081 15.55267445 19.21107710 C 18.63007357 13.84805311 18.96343994 C 18.67039149 15.19541829 19.67557940 C 20.01166159 15.47406680 20.42086637 C 18.26448941 12.66694518 19.62090625 C 18.53731806 11.41523900 17.58476645 C 18.88274481 12.57969263 16.90079076 C 18.92403297 13.78592351 17.59599737 C 17.39774853 15.45600852 20.46752445 H 18.69276504 15.96072543 18.88730903 H 17.99560540 12.68675277 20.67550869 H 19.11107610 12.54178517 15.83747212 H 19.18711676 14.69791010 17.06069913 Cl 19.92456842 17.06583003 21.24369928 Cl 20.47864286 14.22492538 21.62668422 C 17.20846992 15.06279480 21.80107894 H 18.02848688 14.58609312 22.33362710 NAME = C14H14O5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H14O5/c1-3-18-12(15)7-9-8-19-14-10(13(9)16)5-4-6-11(14)17-2/h4-6,8H,3,7H2,1-2H3 # SMILES : CCOC(=O)Cc1coc2c(c1=O)cccc2OC # Smarts: Unknown # Reference code: OPEBER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.30548654 10.31802431 21.10751868 H 26.93253719 9.33093586 21.42298566 H 27.34658781 10.35879829 20.01503900 H 28.31496376 10.47771650 21.51770546 C 26.18796111 11.52830882 22.82631643 C 26.74479598 10.76841324 23.85228124 H 27.42954864 9.95610898 23.61885562 C 25.30272157 12.57692692 23.17512341 O 26.41434797 11.36054272 21.49664881 O 24.78198095 13.29735184 22.13444724 C 26.43003952 11.04303077 25.19472972 H 26.88157050 10.43234520 25.97604732 C 25.56480431 12.06877368 25.52651863 H 25.30698749 12.30301759 26.55778357 C 24.98740435 12.85179635 24.51057058 C 23.93412855 14.31048724 22.42005507 H 23.60604889 14.80411081 21.50595783 C 23.54205814 14.67388169 23.66333573 C 24.06189546 13.95877247 24.83082599 C 22.60512709 15.81885376 23.89337115 H 21.78779358 15.51922322 24.56149470 C 23.31085914 17.02649119 24.50298593 C 23.01869849 18.90448411 25.92397714 H 23.90172029 18.60725780 26.50636053 H 23.35630251 19.59155613 25.13491629 C 21.93872722 19.51323104 26.79130061 H 21.61403331 18.81013017 27.56869504 H 22.32510758 20.41513781 27.28456623 H 21.06293843 19.79885296 26.19446472 O 23.74912814 14.26135562 25.98719813 O 24.45763065 17.35029356 24.27756770 O 22.46226061 17.71635397 25.29952768 NAME = C8H4Cl2N4:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H4Cl2N4/c9-2-6-1-7(10)14-8(13-6)5(3-11)4-12-14/h1,4H,2H2 # SMILES : ClCc1cc(Cl)n2c(n1)c(C#N)cn2 # Smarts: Unknown # Reference code: YAVTOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.43490369 29.49842443 40.33724521 N 34.67747854 29.14141714 41.14808721 Cl 39.29556849 31.94783515 36.10682427 Cl 37.38033949 35.85002682 39.88332923 N 36.16293055 32.41190358 39.32846399 N 37.95501270 29.79228446 37.70284133 N 37.61559325 31.07732317 37.93757183 C 38.11774734 32.18351776 37.31405256 C 37.63986409 33.41202646 37.69809624 H 38.03081147 34.31018419 37.22825251 C 36.65337971 33.48300695 38.71910438 C 36.09854767 34.80929056 39.15147198 H 35.32640755 34.65098984 39.90829653 C 36.63446660 31.22301479 38.94233229 C 36.35556799 29.90471100 39.35023140 C 37.19447523 29.09390390 38.55466392 H 37.27279674 28.01178707 38.57204378 NAME = C5H13Cl4N3O2P3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C5H13Cl4N3O2P3/c6-15(7)10-16(8)12-17(9,11-15)14-5-3-1-2-4-13-16/h15-17H,1-5H2 # SMILES : Cl[P@]12OCCCCCO[P@@]([N]1)(Cl)[N]P([N]2)(Cl)Cl # Smarts: Unknown # Reference code: OPOMIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 166, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 44.47822614 51.03833523 41.25505488 P 44.66728747 48.28559238 41.41976665 N 44.12704447 50.91722542 39.70235539 N 44.45171594 48.17383437 39.84061574 Cl 42.41330517 49.24898908 37.99485848 O 43.22086406 51.73534628 41.94442031 O 43.41999271 47.54058063 42.07523147 C 43.11600412 51.81337607 43.39932921 H 44.02594225 51.39893202 43.85423380 H 43.06483210 52.88196757 43.64453663 C 41.86360826 51.08554748 43.87439991 H 40.98469065 51.58864534 43.44486104 H 41.80451380 51.23498153 44.96564914 C 41.80434532 49.59060207 43.53098330 H 40.80864727 49.20629428 43.79824983 H 41.87727171 49.48305375 42.43979840 C 42.88572931 48.73552291 44.20829317 H 42.58976307 48.49055756 45.24109275 H 43.82788089 49.29277800 44.28198231 C 43.16097343 47.40966197 43.50403498 H 42.28443774 46.74992042 43.53548781 H 44.00730480 46.88204969 43.96786722 Cl 45.49315743 49.55771041 37.45625101 N 44.93564939 49.72950269 42.05111466 Cl 45.96699396 52.41004838 41.48459014 Cl 46.25019558 47.12190511 41.94205610 NAME = C20H26F5NO3S:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C20H26F5NO3S/c1-17(2,3)29-15(27)11-14-12-9-7-8-10-13(12)16(19(21,22)20(23,24)25)26(14)30(28)18(4,5)6/h7-10,14,16H,11H2,1-6H3/t14-,16-,30+/m0/s1 # SMILES : O=C(OC(C)(C)C)C[C@H]1c2ccccc2[C@H](N1[S@](=O)C(C)(C)C)C(C(F)(F)F)(F)F # Smarts: Unknown # Reference code: OQACEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.77296070 41.97209612 43.63115057 H 39.98878563 40.74063687 45.99979081 H 40.28842093 39.51791008 44.74333575 H 40.49156551 41.28694966 42.82020087 H 39.84638458 42.33151309 44.10248915 C 45.68348504 40.80532364 38.87163765 H 43.90640350 42.02366903 39.07568671 H 45.69074000 40.86557882 37.78339559 H 47.43311212 39.54525091 38.95092601 S 42.92613972 40.13734664 43.87017380 N 44.08366384 41.29450429 43.26596467 O 42.22466592 39.46661316 42.73590050 C 41.62202402 41.25716196 44.67831544 C 43.72629079 41.96066879 41.97994265 C 44.68367051 41.35685697 40.98217006 C 44.68269409 41.46081257 39.59273478 C 46.66553701 40.05844920 39.52947822 C 46.66388480 39.95266533 40.92224234 C 45.66264952 40.60759437 41.63530400 C 45.41183020 40.65509058 43.12655420 C 46.54625345 41.41580775 43.85912691 C 46.29003088 41.78797838 45.35722740 F 47.66023329 40.61131427 43.83982032 F 47.45492151 42.07035879 45.97485958 F 45.71003380 40.75390590 46.00957155 H 42.98568234 41.66637164 46.33492497 H 41.37682670 39.64266269 46.14911383 H 42.69058716 41.70382117 41.71740724 H 47.42613289 39.36628030 41.43347284 H 45.39471720 39.65377146 43.58617083 C 43.74392759 45.98236413 39.25731286 C 43.60785356 45.09045450 38.02138946 C 42.48137216 46.79944015 39.53641122 H 44.85116284 47.57020341 38.28590145 H 42.72476037 44.44656148 38.08394795 H 43.51500470 45.72119467 37.12702918 H 44.50162139 44.46370082 37.90251102 H 41.59541506 46.16114567 39.61029956 H 42.32709454 47.51844084 38.72047978 O 42.16327316 43.90679303 40.42672010 O 44.08540617 45.14861963 40.44251576 C 42.31179457 42.20395509 45.65372524 C 43.85214668 43.49183110 42.10037344 C 43.25018750 44.19214006 40.89622682 C 44.96731723 46.89038673 39.13976051 F 46.87536475 42.58064986 43.22117302 F 45.49385776 42.86705951 45.46630882 H 42.89853807 42.97015804 45.13676922 H 41.55177567 42.70775450 46.26943724 H 41.27643838 42.84127652 43.19375862 H 43.28845471 43.82240265 42.98509738 H 44.89551758 43.79156565 42.23920920 H 45.09249962 47.49289091 40.04835137 H 45.87806052 46.29685133 38.99029174 H 42.59069820 47.36706494 40.46995962 NAME = C28H23Cl2NO4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C28H23Cl2NO4/c1-2-35-27(34)31-25-14-8-5-11-20(25)28(26(31)33)21(18-9-3-6-12-23(18)29)15-17(32)16-22(28)19-10-4-7-13-24(19)30/h3-14,21-22H,2,15-16H2,1H3/t21-,22-/m1/s1 # SMILES : CCOC(=O)N1c2ccccc2[C@@]2(C1=O)[C@H](CC(=O)C[C@@H]2c1ccccc1Cl)c1ccccc1Cl # Smarts: Unknown # Reference code: OQAQON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.04639231 45.61893020 42.40465636 H 36.11998942 45.47920369 42.96120288 C 37.19246391 46.72452349 41.56651787 H 36.97206564 48.76124854 36.30899366 H 36.38481027 47.44940405 41.47359708 Cl 37.98385785 44.39765486 38.13255396 O 42.47793454 44.20146799 40.69235172 O 41.91965281 42.77487990 42.90140898 O 39.69965439 42.30514953 43.07134257 N 40.43965091 44.12391849 41.84463565 H 42.75235004 45.82999211 42.70451729 C 40.76400055 45.94028767 40.31975327 C 40.73545533 45.69369455 38.75225295 H 40.41314875 44.65226021 38.62459035 C 42.14330601 45.80722179 38.11859055 H 42.71423969 44.91296820 38.41646716 H 42.07361184 45.81526935 37.02450572 C 39.70245609 46.54285027 38.04279673 C 37.44990116 46.82643575 37.11883736 C 38.42365501 46.04088942 37.73614206 C 41.38924790 44.67619751 40.95140085 C 39.23885120 44.88437235 41.82264482 C 38.07139829 44.68031674 42.55193437 H 37.96149442 43.81801858 43.20178356 C 39.39566509 45.97432951 40.95787906 C 40.61901965 42.97757044 42.65139012 C 42.22348069 41.56961595 43.65805817 H 41.79382572 40.70882775 43.12751843 H 41.73240551 41.63939018 44.63861828 C 43.72898694 41.48262167 43.77077099 H 44.19599401 41.43142633 42.77963090 H 44.00351499 40.57892921 44.33061980 H 44.13799107 42.35149418 44.30192476 Cl 40.22385462 49.89034928 41.61610798 O 43.64673471 47.65021113 37.78886698 C 40.98141463 48.71366442 42.66687439 C 40.97169143 48.99200463 44.03472642 H 40.48191261 49.89625364 44.39082268 C 42.23101890 46.71580348 43.06631599 C 41.58765772 47.55862324 42.14477967 C 41.57155293 47.23749870 40.66207826 H 41.01059785 48.04725583 40.17578417 C 42.98544426 46.98281087 38.56791433 C 42.99136400 47.24432636 40.06045153 H 43.48018021 48.20778731 40.24925253 H 43.60260839 46.45553111 40.52787164 C 39.96391995 47.87004661 37.66532680 H 40.95218772 48.29211959 37.84100995 C 39.00034569 48.66985866 37.05580484 H 39.24374603 49.69649977 36.78539194 C 37.73556773 48.14814510 36.78677122 C 38.37239163 46.90954168 40.84204872 H 38.48223669 47.77906820 40.19776278 C 41.58976814 48.11592560 44.92203809 H 41.57820088 48.33242640 45.98975800 C 42.22998916 46.97739810 44.43326576 H 42.73352061 46.29211234 45.11419943 NAME = C20H30N2O4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C20H30N2O4/c1-19(2,3)25-17(23)16-12-14(21-18(24)26-20(4,5)6)13-22(16)15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6H3,(H,21,24)/t14-,16-/m1/s1 # SMILES : O=C(OC(C)(C)C)N[C@H]1CN([C@H](C1)C(=O)OC(C)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: OQORES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 75.72453813 69.40657260 67.90825473 N 75.45521659 69.50418354 65.43350458 C 75.01220390 68.86550325 66.65590781 H 75.20179117 67.79420667 66.52415580 O 72.07693076 72.16210866 66.98677481 C 73.53160405 69.15605800 66.96963277 H 73.13038506 68.36655791 67.61837865 H 72.91527019 69.19954374 66.06461776 O 74.15165278 72.10616762 66.03196130 C 73.55235378 70.48435273 67.75936378 H 72.75955652 70.50238212 68.52306578 C 73.32226958 71.68717714 66.81903485 H 71.00086546 72.01677525 64.54230101 C 74.33778887 72.38273668 69.80999863 H 73.37119290 72.51600053 69.32747282 C 75.21371807 71.35626404 69.38860418 H 75.31360005 70.50802724 65.32784375 C 71.56450319 73.31601471 66.19018767 C 71.54851719 72.95459978 64.70452828 H 72.56102568 72.84964869 64.30250246 H 71.03272725 73.74691067 64.14554880 C 70.14477142 73.47464030 66.73094577 H 69.55918258 72.56198160 66.56218621 H 69.64113555 74.30792466 66.22453756 H 70.15993231 73.68277800 67.80830837 C 72.40802785 74.55587469 66.49023528 H 73.42429288 74.45949978 66.09591489 H 72.46471097 74.73032239 67.57274150 H 71.93621605 75.43416328 66.02953371 C 74.69844152 73.24299142 70.84342062 C 75.92933124 73.11868955 71.48992745 H 74.00100543 74.02563816 71.14421000 O 76.56909340 69.70818892 63.52537674 H 75.82033877 68.61968885 68.68088801 H 76.73492069 69.75914528 67.65727951 O 76.53077665 67.65662174 64.59154820 C 76.22312345 68.83967207 64.52050264 C 77.38795468 69.25608747 62.38435437 C 76.64831802 68.17121857 61.59641095 H 76.55019867 67.25166747 62.18199778 H 77.20143192 67.94437314 60.67471016 H 75.64658010 68.52149558 61.31377650 C 78.76299938 68.78787431 62.86922635 H 78.68447059 67.87288869 63.46475336 H 79.23851309 69.56859156 63.47778128 H 79.41041694 68.59039829 62.00392684 C 77.51660882 70.53325128 61.55254252 H 76.52772744 70.89370856 61.24138878 H 78.11552717 70.34001159 60.65319496 H 78.00607503 71.32554304 62.13321595 C 76.45507465 71.23336459 70.05232449 H 77.15364273 70.45092546 69.76289075 C 76.79855488 72.10534063 71.08161815 H 77.76452135 71.98476187 71.57304566 H 76.20526183 73.79705970 72.29577862 NAME = C6H8N2O:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H8N2O/c9-5-1-3-8-4-2-7-6(5)8/h2,4-5,9H,1,3H2/t5-/m1/s1 # SMILES : O[C@@H]1CCn2c1ncc2 # Smarts: Unknown # Reference code: OSIGIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.78242619 39.35127601 34.03048943 C 28.98636041 42.95685250 32.18875055 H 29.35091076 42.96902174 31.15349068 C 27.68437430 42.12822050 32.35652610 H 27.56253538 41.43411676 31.51555274 N 29.91409996 42.25561001 33.06467714 C 27.84907904 41.26066928 33.63265713 H 27.27776851 41.68092443 34.48110398 C 29.32050666 41.35010039 33.88701034 H 28.86285980 43.99830565 32.52083688 H 26.79757693 42.76941131 32.39582616 N 30.17702685 40.76754469 34.70687093 C 31.39043847 41.34031343 34.38461480 H 32.30413573 41.05085187 34.89383698 C 31.25341841 42.27660348 33.37313201 H 31.96650489 42.91871192 32.87140398 NAME = C4H9NOS:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C4H9NOS/c1-3(2)7-4(5)6/h3H,1-2H3,(H2,5,6) # SMILES : CC(SC(=O)N)C # Smarts: Unknown # Reference code: YEBHAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.83932404 19.63018501 19.28584050 N 16.63113334 14.68299616 17.93624563 H 15.85713279 14.03445241 18.01495841 H 17.02347467 14.86337940 17.02118441 S 18.06129256 16.81559233 18.55913711 C 18.17543441 17.66729972 20.18623740 H 17.15431181 17.60936868 20.58782193 C 19.13575530 16.94697472 21.12962980 H 20.15645337 16.93268917 20.72312902 H 18.81541244 15.91388531 21.30716316 H 19.16250052 17.46451265 22.10068217 C 18.56648624 19.12275148 19.93164611 H 18.61339600 19.66255151 20.88803807 H 19.55686182 19.20006641 19.46076157 O 16.27330069 15.46331383 20.05176006 NAME = C23H31NO6:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C23H31NO6/c1-6-29-20(26)17(14-10-13-16-11-8-7-9-12-16)19(25)24-18(21(27)28-5)15-30-22(24)23(2,3)4/h7-13,17-18,22H,6,14-15H2,1-5H3/b13-10+/t17-,18-,22+/m0/s1 # SMILES : CCOC(=O)[C@H](C(=O)N1[C@@H](CO[C@@H]1C(C)(C)C)C(=O)OC)C/C=C/c1ccccc1 # Smarts: Unknown # Reference code: OSOJUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.66324489 43.18381194 39.00817479 C 34.56641985 44.02409475 36.26701840 H 34.91102238 44.09203998 38.98181124 H 37.33937776 42.62808034 39.90405832 H 38.50831173 42.67571206 38.53227873 H 35.22969496 43.19904502 35.98138514 H 33.72551245 43.60386516 36.83785999 C 36.63014589 43.83727370 42.77135948 C 37.11418213 42.45498299 42.77007859 C 38.46940973 42.10377398 42.92519804 C 38.87490214 40.77472475 42.86105212 C 37.94003408 39.75764401 42.64156713 C 36.59243473 40.08611256 42.49272466 C 36.18694933 41.41800006 42.55864191 H 35.54663335 43.94639392 42.65779788 H 39.21665696 42.87797234 43.10073548 H 38.26251460 38.71811420 42.58930455 H 35.85351698 39.30301114 42.32295590 H 35.13277167 41.67136401 42.43541825 O 34.83485415 46.03241104 40.43017797 C 36.05308153 45.97865925 40.28519749 N 36.64328216 45.23739089 39.28709121 C 35.79192362 44.40763224 38.39372650 C 37.97544830 44.63315257 39.37857865 C 39.04245743 45.26938321 38.47630739 O 38.97952082 46.61727906 38.54790891 C 35.31491478 45.09353030 37.08481857 C 34.35279411 46.24886743 37.40550150 C 36.50784721 45.63303880 36.28052727 C 36.96458038 46.80601423 41.20613094 C 36.61603152 48.28518791 41.02708113 O 36.60986237 48.59662144 39.71047107 C 36.27306772 49.96787077 39.37486380 C 36.35102318 50.09235698 37.86848680 H 38.34764782 44.68932158 40.41073274 H 33.96305023 46.66764821 36.46659601 H 34.85444026 47.05475301 37.95477926 H 33.50172022 45.91547988 38.01255892 H 36.16074650 46.01732703 35.31152068 H 37.25144806 44.84993524 36.08445559 H 36.99381736 46.46242037 36.81116293 H 34.15647374 44.47209657 35.35141078 H 38.01625064 46.72075727 40.89706761 H 36.97563428 50.64026920 39.88717717 H 35.26563342 50.18256770 39.75812062 H 36.10407584 51.11867129 37.56644916 H 37.36085017 49.86223684 37.50385732 H 35.64515820 49.41064089 37.37746045 O 36.40745592 49.07454433 41.92188440 C 36.79460809 46.34053630 42.66729037 C 37.36292826 44.96359590 42.83609111 H 37.29183292 47.06652131 43.32434836 H 35.72357232 46.35757681 42.90837679 H 38.45165777 44.89955474 42.93864182 H 39.92939752 40.52666145 42.98350380 C 39.93264156 47.32898310 37.73326805 O 39.86518113 44.65352196 37.83395753 H 39.74771426 48.38811077 37.93203824 H 40.95875092 47.05427253 38.00600889 H 39.76875946 47.10107971 36.67268349 NAME = C26H23N3O3:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C26H23N3O3/c1-28-17-26(22(24(28)30)23(27-32)19-12-6-3-7-13-19)20-14-8-9-15-21(20)29(25(26)31)16-18-10-4-2-5-11-18/h2-15,22,32H,16-17H2,1H3/b27-23-/t22-,26+/m1/s1 # SMILES : O/N=C(\[C@@H]1C(=O)N(C[C@]21C(=O)N(c1c2cccc1)Cc1ccccc1)C)/c1ccccc1 # Smarts: Unknown # Reference code: OTOGOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.39671589 17.76743225 17.65082321 C 8.59687171 18.88916927 15.81903432 H 7.55300857 18.75216654 15.53601080 C 9.45797220 19.61326948 14.98844551 H 9.08779540 20.04953837 14.06068362 C 10.79523065 19.76474501 15.35133943 H 11.48181864 20.32492354 14.71790809 C 11.26869271 19.19818538 16.53418879 C 10.41059560 18.48442190 17.38544234 N 9.98269978 17.74777888 19.56735678 O 12.34489484 15.22834233 19.21550687 H 13.64018973 14.64606131 21.17559348 H 12.31692694 19.33863937 16.78753487 C 10.89588915 17.93621641 18.67320299 C 12.37371390 17.65974294 18.84993638 H 12.79394395 17.53566297 17.84416637 C 12.69189747 16.34048210 19.58206640 C 13.21359325 18.75160695 19.62466419 C 12.58092930 20.10873670 19.77765544 C 11.48043395 20.53080967 20.50906386 C 11.08659752 21.87411831 20.43722579 C 11.79234378 22.77538556 19.64088582 H 11.46952164 23.81464854 19.58423916 C 12.91445175 22.36940420 18.90830450 H 13.45889302 23.08015001 18.29023789 C 13.29631653 21.03564703 18.99883355 C 14.45639445 19.06274067 18.75839722 C 15.36749796 21.01314060 17.50605092 H 16.26718827 20.38640046 17.57117181 H 15.61829651 22.01167350 17.88969627 C 14.88562094 21.09347628 16.07213543 C 14.53240516 22.31695683 15.49524002 H 14.62051752 23.23481813 16.07896392 C 14.07697665 22.37799156 14.17658484 H 13.80598767 23.33926666 13.74019627 C 13.97048962 21.21022888 13.42114515 H 13.61616397 21.25491413 12.39144131 C 14.32170512 19.98267725 13.98930824 H 14.24173594 19.06685561 13.40406403 C 14.77757315 19.92413330 15.30507026 H 15.05820518 18.96606005 15.74456501 N 13.47264706 16.63240209 20.66381688 N 14.39354096 20.39865916 18.39983743 O 15.33093663 18.28062963 18.41524409 C 13.62972732 18.04057466 20.93866029 H 14.67367467 18.27279446 21.19986667 H 12.98459400 18.36207725 21.77470282 C 13.90254121 15.62242248 21.59808223 H 13.39809512 15.73983507 22.57149848 H 14.98963248 15.67302475 21.75630403 H 10.92150248 19.82575644 21.12224779 H 10.21820572 22.21260949 21.00062449 O 10.49762269 17.28291154 20.78986499 H 9.68710359 17.10007705 21.29092089 NAME = C7H7Cl2NO2S:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C7H7Cl2NO2S/c1-13(11,12)10-7-4-5(8)2-3-6(7)9/h2-4,10H,1H3 # SMILES : Clc1ccc(cc1NS(=O)(=O)C)Cl # Smarts: Unknown # Reference code: WIHGUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 17.62470275 15.13260170 18.02547703 C 18.64609930 17.68496895 20.94517686 C 18.01190190 16.67139052 20.21067483 H 17.19662381 16.11186664 20.66263872 N 18.26601857 18.00745493 22.25631211 O 17.73005522 17.69609158 24.64888014 O 16.67801956 16.14856822 22.95266568 S 17.80845767 16.90256071 23.44401538 C 19.43398418 17.13425480 18.28907455 H 19.73074580 16.91470439 17.26627203 C 20.05418017 18.15309060 19.00770840 H 20.84768328 18.74285400 18.55257585 C 19.19620143 15.77726917 23.57636183 H 18.91584017 15.02322261 24.32009437 H 20.07679716 16.33755408 23.90586165 H 19.36521284 15.30319028 22.60330908 C 19.67463576 18.41924698 20.31956715 H 18.78331236 18.78667931 22.66553714 Cl 20.48117237 19.68719395 21.20366525 NAME = C28H26N2O7S:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C28H26N2O7S/c1-5-12-35-24(32)28-22-19-13-16-14-36-23(31)27(16,28)25(19,2)37-26(22,28)15-29-38(33,34)21-11-7-8-17-18(21)9-6-10-20(17)30(3)4/h1,6-11,13,19,22,29H,12,14-15H2,2-4H3/t19-,22+,25+,26-,27+,28-/m0/s1 # SMILES : C#CCOC(=O)[C@@]12[C@H]3[C@]1(CNS(=O)(=O)c1cccc4c1cccc4N(C)C)O[C@]1([C@]42C(=O)OCC4=C[C@@H]31)C # Smarts: Unknown # Reference code: OXOZAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.44301980 32.20414988 38.53455039 N 21.84351346 33.82496803 37.30071044 H 21.32710032 33.46217398 36.50110094 C 19.80572391 35.10339660 39.54335011 H 19.52920354 34.39079180 38.77220371 C 21.04023778 34.95751891 40.22494227 N 20.88537971 37.94345683 42.51822409 C 21.37248638 35.88210126 41.27677101 C 20.49742379 36.99369886 41.54700241 C 19.28580758 37.06909660 40.87523711 H 18.59705172 37.88616740 41.08159456 C 18.94499477 36.12007840 39.89254817 H 17.98728072 36.21176041 39.37978240 C 19.82673315 38.71913861 43.14331750 H 19.39695878 39.50065783 42.48341022 H 20.23966808 39.22615418 44.02584090 H 19.01926734 38.05525489 43.47363844 C 22.03302569 38.78377957 42.16724822 H 21.73820715 39.61744539 41.49957673 O 28.09893216 35.05758096 33.90218518 O 23.75191421 34.00335983 34.77402529 C 26.16062428 34.10186490 34.81841241 C 24.88554457 33.38908712 34.19275126 C 25.16981659 32.07334366 35.03657145 H 24.49798442 31.22870579 34.84288868 C 24.75386375 33.31136340 32.69786896 H 23.87550130 32.71187126 32.42807860 H 25.64238911 32.84522401 32.25670342 H 24.63620600 34.31696827 32.27589431 C 26.64504470 31.83736173 34.79413550 H 27.11774068 30.85991866 34.74130792 C 27.20991840 33.04927321 34.67570701 C 28.49418461 33.72360866 34.33628845 H 29.16205426 33.83948278 35.20369536 H 29.04625307 33.25388276 33.51209466 C 26.78781841 35.34049743 34.21956388 O 22.91739636 31.86487116 38.62945741 O 27.50084424 35.22356180 37.20978495 O 25.71920797 34.68063488 38.53437221 C 21.98331167 33.91373729 39.95343432 C 23.12662557 33.74768616 40.71082270 H 23.81909942 32.94774849 40.45932221 C 23.38172749 34.60218767 41.79956961 H 24.25901904 34.42685629 42.42121420 C 23.04888382 34.60475270 37.03084730 H 23.50135257 34.86379887 37.99355421 H 22.74397926 35.54851886 36.55558227 C 24.07754407 33.95850201 36.14751473 C 25.61319011 34.12790473 36.25367864 C 24.92779118 32.75231007 36.39766173 H 24.91838804 32.22356807 37.34569400 C 26.39289874 34.74307516 37.34320956 C 26.42239073 35.17929715 39.70239727 H 25.72440723 35.86240117 40.20594626 H 27.30952496 35.73735697 39.37115319 C 26.78811342 34.08435069 40.58378431 C 27.07466861 33.17244074 41.32439129 H 27.34018975 32.36399509 41.97267420 O 26.29058558 36.41320717 33.98658402 C 22.52467819 35.64728404 42.06776147 H 22.70454135 36.29668422 42.92284578 H 22.79975379 38.19605076 41.65400369 H 22.47371081 39.21135308 43.07862737 NAME = C21H27NO7:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C21H27NO7/c1-5-25-20(24)16-13-11-14(26-19(23)12-9-7-6-8-10-12)17-18(15(13)22(4)29-16)28-21(2,3)27-17/h6-10,13-18H,5,11H2,1-4H3/t13-,14+,15-,16-,17-,18+/m1/s1 # SMILES : CCOC(=O)[C@@H]1ON([C@@H]2[C@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]1[C@H]2OC(O1)(C)C)C # Smarts: Unknown # Reference code: OYAFIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.25593289 20.01000288 20.75104612 H 6.16023761 19.76701384 16.06564021 C 5.99004575 19.53181188 13.92555895 H 5.45050662 18.58736601 13.99415038 H 7.21161649 21.71645230 11.61236370 N 6.81313751 21.50653714 22.25599422 O 9.93518094 22.31991271 20.51037715 O 9.65043350 20.83316768 18.76870592 O 7.14019600 21.53541058 17.36031596 O 8.17074163 23.18954945 16.17583239 O 5.54191585 22.27214756 22.37289367 O 6.58221990 24.61164430 23.67405522 O 5.46369487 25.81557405 22.10166638 C 10.64254039 21.64150862 19.45645102 C 11.70288317 20.70130955 20.02612532 H 12.14935289 20.10778161 19.21871411 C 11.22336400 22.68919740 18.51791614 H 10.42565439 23.29797886 18.07859814 H 11.77154073 22.19895006 17.70421599 H 11.91568450 23.34293491 19.06348904 C 8.76143121 21.54516924 20.77564227 H 9.01524014 20.65949775 21.38694000 C 8.37763820 21.07752807 19.36777602 H 7.82085681 20.12974849 19.38010362 C 7.57240438 22.13071348 18.60609757 H 8.20814082 22.99076304 18.36102828 C 6.36402542 22.58733079 19.40897945 H 5.72556821 21.72620076 19.65776225 H 5.76514034 23.28254509 18.80429718 C 6.83801161 23.28344629 20.69055965 H 7.34452426 24.22522070 20.43962090 C 7.75410943 22.39580234 21.54807888 H 8.32250646 23.03051688 22.25393956 C 7.53438827 22.15202796 16.21076407 C 7.08134783 21.40387011 15.00437122 C 6.38507351 20.18960249 15.08877902 C 6.28556559 20.07920098 12.67490228 C 6.97971574 21.28878389 12.58756926 C 7.37696958 21.94882771 13.74717909 H 7.92070234 22.89150201 13.70380116 C 7.22777452 21.21356488 23.62365302 H 8.14853968 20.61559439 23.57056274 H 6.45638500 20.60235379 24.10497209 H 7.40782136 22.12580226 24.21741146 C 5.68184114 23.50224923 21.68285095 H 4.73340565 23.70187732 21.16305818 C 5.97076615 24.67520239 22.62878977 C 5.72613286 27.03263456 22.85523944 H 5.30390856 26.91374403 23.86272245 H 6.81395827 27.14790071 22.96241800 C 5.09817575 28.18358871 22.10114851 H 5.27571558 29.12129529 22.64423926 H 4.01390735 28.04751318 22.00048371 H 5.52989207 28.28367122 21.09716258 H 12.49456060 21.27549571 20.52349621 NAME = C22H26O3:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H26O3/c1-21(2,17-13-9-5-6-10-14-17)19(23)25-20(24)22(3,4)18-15-11-7-8-12-16-18/h5-18H,1-4H3 # SMILES : O=C(C([C@@H]1C=CC=CC=C1)(C)C)OC(=O)C([C@@H]1C=CC=CC=C1)(C)C # Smarts: Unknown # Reference code: PABSOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.83510224 39.84523844 36.61718673 C 18.32795585 39.26461887 33.80378176 C 17.19398336 39.73769505 33.22680136 C 15.90938519 39.09986683 33.28694558 C 15.69822891 37.74390351 33.36707829 C 16.73043034 36.74607484 33.40346237 C 17.96359076 36.91499886 33.94647970 C 18.27452331 38.12459052 34.78571081 C 19.76951716 39.32385545 36.42333446 C 19.52128393 37.99101979 35.70410391 C 19.23308251 36.94614414 36.80772302 C 20.79981948 37.61160489 34.94317111 H 19.28467184 39.74451569 33.58414250 H 14.67391480 37.39031104 33.22910007 H 16.50631740 35.79283735 32.91814653 H 18.73183243 36.15843539 33.77867079 H 17.40126078 38.29890330 35.43643326 H 20.08884178 36.85081844 37.48829514 H 19.04614476 35.96418507 36.35333052 H 18.34954070 37.22255901 37.39678013 H 21.66357576 37.63353972 35.61682433 H 20.71816312 36.60020621 34.52714509 H 21.00953289 38.30496838 34.11907317 O 19.13719601 40.95396223 38.75704334 C 19.51993144 42.92114455 35.80836665 C 20.20261660 42.97834156 34.63707475 C 19.61406563 42.90794871 33.32946540 C 18.35400819 43.34557624 32.99874412 C 17.41774934 43.94322728 33.90919282 C 17.32725737 43.67147148 35.23667880 C 18.07103175 42.51063851 35.83917473 C 18.52102937 40.96532107 37.72812422 C 17.55523519 42.04470172 37.23373270 C 16.15504443 41.41225108 37.06411226 C 17.50948350 43.16767007 38.27833083 H 20.03812056 43.13325409 36.74565065 H 21.28509052 43.11858552 34.68035929 H 20.27680999 42.63433532 32.50513101 H 18.10645343 43.39178800 31.93556049 H 16.75888156 44.71137548 33.49627217 H 16.70255130 44.30312531 35.87043285 H 17.95553218 41.65779639 35.15168440 H 15.78925541 41.00355826 38.01537610 H 15.44225113 42.17770108 36.73006928 H 16.16638495 40.60939318 36.31742731 H 17.24411982 42.76379280 39.26260039 H 16.75615044 43.91739774 38.00780755 H 18.47651897 43.67387303 38.38413427 H 17.25815503 40.66582667 32.65463702 H 15.03777644 39.72902093 33.09247582 NAME = C39H26:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C39H26/c1-5-19-31-25(13-1)26-14-2-6-20-32(26)37(31)39(35-23-11-9-17-29(35)30-18-10-12-24-36(30)39)38-33-21-7-3-15-27(33)28-16-4-8-22-34(28)38/h1-24,37-38H # SMILES : c1ccc2c(c1)C(c1c2cccc1)(C1c2ccccc2c2c1cccc2)C1c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: PACBOK01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.72949425 22.20578195 18.17423628 C 10.48743371 21.10809567 17.75687250 H 8.80519905 20.06104545 22.80750299 H 9.58708262 23.87070993 19.54403989 H 8.79805079 22.44665340 17.66189786 H 10.14823004 20.50299534 16.91635737 C 16.94046655 17.89835715 18.21052285 C 16.49758887 17.11480835 19.27639280 C 14.59920292 16.78617991 21.00779998 C 14.91654001 15.62096730 21.70909792 C 14.02756777 15.15645287 22.67797636 C 12.83248451 15.83918775 22.92542468 H 17.87277405 17.64989774 17.70340625 H 17.07664558 16.24964912 19.60049759 H 15.83751011 15.07598739 21.49972092 H 14.25836422 14.24934898 23.23665565 H 12.13584774 15.45622234 23.67106407 C 15.87710565 20.08833642 21.95947714 C 16.78473033 20.09742385 23.02378940 C 16.33324163 20.09982787 24.34768648 C 14.96691125 20.09422679 24.63011911 C 14.05920899 20.08092339 23.56939025 C 12.59908005 20.09576971 23.56766935 C 11.68903284 20.09658881 24.62646987 C 10.32333449 20.08725539 24.34111074 C 9.87478650 20.07209161 23.01629444 C 10.78476831 20.06706238 21.95397213 C 12.14867468 20.08587973 22.23287175 C 13.33170136 20.07330907 21.26995497 C 14.51258129 20.07319707 22.23557485 C 14.98878424 19.33297861 18.41969939 C 16.18536598 18.99221736 17.77822211 C 15.30173541 17.45067449 19.91437673 C 12.51494144 17.00833824 22.22668848 C 13.41218421 17.49647710 21.27925455 C 13.33446347 18.74379203 20.40693781 C 14.55004312 18.57522016 19.50542568 C 14.14357672 23.15049802 22.19051652 C 13.82251944 24.32733356 22.87461093 C 12.62694755 25.00515302 22.61624659 C 11.74108595 24.52788779 21.65070179 C 12.06197184 23.35502632 20.96393749 C 11.36317149 22.67643548 19.87678155 C 11.68285504 20.77687474 18.40548039 C 12.11754049 21.54817162 19.48327313 C 13.33074829 21.39194712 20.39013007 C 13.24937199 22.64980881 21.24678477 H 16.24697187 20.09927504 20.93530755 H 17.85478098 20.10564940 22.81724952 H 17.05539813 20.10967293 25.16413728 H 9.59937267 20.08818965 25.15601946 H 10.41717546 20.04254573 20.92921618 H 14.42306401 20.18692907 18.05184042 H 16.52784041 19.58676941 16.93152822 H 11.57765553 17.52099483 22.43231944 H 12.40259192 18.73920721 19.82229964 H 15.08108886 22.64166823 22.40450739 H 14.51669873 24.72018398 23.61739172 H 12.39327971 25.91834482 23.16370184 H 10.81975970 25.06889698 21.43276937 H 12.25095501 19.91957003 18.04926208 H 14.26433763 21.38983106 19.80826484 H 14.61858916 20.10474674 25.66323023 H 12.03512543 20.09972284 25.66037915 NAME = C25H26O6:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C25H26O6/c1-29-24(27)16-12-8-4-3-7-11(12)15-17(19(16)25(28)30-2)18-20(21(15)26)23-14-10-6-5-9-13(14)22(18)31-23/h5-6,9-10,12,16-20,22-23H,3-4,7-8H2,1-2H3/t12-,16+,17-,18+,19-,20+,22-,23+/m0/s1 # SMILES : COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2CCCCC2=C2[C@H]1[C@@H]1[C@H](C2=O)[C@@H]2O[C@H]1c1c2cccc1 # Smarts: Unknown # Reference code: PAKSAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.69069810 53.21988205 38.61718379 C 47.85908551 57.27484497 40.09423695 H 47.77428073 58.25061356 39.61589934 C 47.18151893 57.03536519 41.29159485 H 46.57586394 57.82674966 41.73314360 C 47.27602419 55.79178238 41.93621083 C 47.61203883 52.46686290 40.72918206 H 46.54676700 52.71726323 40.70538244 C 46.67828303 50.15788280 41.57447302 H 46.41261364 50.51789558 42.57848730 C 47.14094571 48.67932348 41.71979661 H 46.28402979 48.09513682 42.09199718 C 47.62958751 48.05874368 40.39526907 C 46.50468860 47.28655397 39.66190448 H 46.08499526 46.53662521 40.34974798 H 45.68615595 47.97742679 39.40508029 C 47.01167303 46.61944825 38.38212328 H 46.17971830 46.11281442 37.87042349 C 47.67065829 47.63937293 37.45215723 H 46.91417939 48.35639398 37.09440732 C 45.40628907 50.25296772 40.74012650 C 43.11743396 49.65543567 40.69861961 H 42.79742583 50.67950081 40.47119389 H 42.40741400 49.16943744 41.37307856 H 43.20292263 49.09312340 39.75991189 O 45.28405054 50.77842282 39.65327514 O 44.37538587 49.65952228 41.40236045 H 46.73585792 55.60718683 42.86564926 C 48.86211769 51.43703093 38.84710860 C 48.32919099 52.76780973 39.38648943 C 49.45242080 53.75303088 39.84347833 H 50.34980334 53.76452030 39.21891242 C 48.76502221 55.06426198 40.15887395 C 48.65195723 56.27921002 39.50221516 H 49.16811772 56.46692754 38.56025351 C 48.08340933 54.82267321 41.36302301 C 48.40934226 53.38462813 41.70219362 H 48.38969091 53.09351147 42.75819827 C 47.84787425 50.95966504 41.00926118 H 48.65238124 50.90324204 41.76597533 H 48.40011707 47.31617910 40.66753853 H 48.08082687 47.14310210 36.56086641 C 48.79070415 48.41679331 38.16733372 H 49.60507216 47.71347793 38.42027115 H 49.22314408 49.18447136 37.51866904 C 48.30164129 49.03107501 39.44773139 C 48.38362781 50.35089684 39.73397591 O 49.55059737 51.35640421 37.83810739 O 49.75502542 53.25661375 41.17263092 C 48.20933862 48.55911860 42.80886167 C 48.74818336 49.10108593 45.04598603 H 48.94169725 48.05708838 45.32059354 H 48.27287250 49.63563803 45.87282953 H 49.69580627 49.57931487 44.76944310 O 49.26575122 47.97267182 42.70325749 O 47.80908090 49.17263609 43.95281371 NAME = C28H31NO9:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C28H31NO9/c1-18(31)29-25(15-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27(37-20(3)33)28(38-21(4)34)26(36-17-30)16-35-19(2)32/h5-15,17,25-28H,16H2,1-4H3,(H,29,31)/t25-,26+,27+,28+/m0/s1 # SMILES : O=CO[C@@H]([C@H]([C@@H]([C@H](C=C(c1ccccc1)c1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C # Smarts: Unknown # Reference code: PALQOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.92500106 27.56993276 38.14117833 C 35.66268620 29.74947011 37.43830280 H 36.35565980 29.63183391 36.59194270 C 35.56982508 28.37489908 38.12302568 H 35.12541819 27.67916343 37.39890531 C 34.04237135 29.55984903 35.70192890 C 32.64680664 29.95093676 35.31971287 H 31.94357533 29.43839850 35.99066684 H 32.45282518 29.65515943 34.28631461 O 34.71278540 28.41982117 39.29849664 C 36.90452927 27.79694934 38.60160537 H 37.51755111 28.52632529 39.14494610 H 36.69725437 26.93845629 39.25005145 C 33.43621900 27.99666531 39.14687786 H 32.92684805 28.09998084 40.12347972 O 34.97246130 34.66359041 38.09064095 O 34.37011030 30.11216268 36.91246015 N 36.76068734 33.27543971 38.40124004 C 37.08270862 32.16803739 35.03332054 C 37.31058828 32.06820005 36.36277687 C 36.32481081 32.22403736 37.48662730 H 35.33618259 32.52888613 37.12557019 C 36.16768941 30.90709048 38.28930008 C 35.76350394 32.51874341 34.44032787 C 35.03889425 33.64772666 34.85383151 H 35.43136236 34.29417857 35.63707759 C 33.80888953 33.95580864 34.27159476 H 33.26276304 34.83462123 34.61377068 C 33.28707894 33.15130471 33.25815660 H 32.32851866 33.39659659 32.80059920 C 34.00415633 32.03108345 32.83071325 H 33.60485396 31.39195830 32.04298018 C 35.23011896 31.71993845 33.41308841 H 35.77798781 30.83825864 33.08303842 H 32.50597912 31.03159842 35.43828976 O 35.24351435 31.16589053 39.36777048 O 36.92765734 31.02705159 40.89654558 H 37.14021974 30.62606612 38.71780800 C 36.03818406 34.41098013 38.64906184 C 36.65994498 35.35499893 39.66264306 H 35.90581947 35.60134013 40.41945524 H 36.93124546 36.28924726 39.15433038 C 35.75524551 31.20181840 40.62701947 C 34.65770267 31.46907284 41.62003536 H 35.08937559 31.68624737 42.60024789 H 34.01847275 30.57838569 41.69455665 H 34.02570668 32.29849455 41.28137641 O 37.63673054 27.26819299 37.47587346 O 38.95052233 29.12524752 37.40460814 H 41.01865180 30.01792858 33.72427567 C 38.62591477 28.04507477 36.95135806 C 39.21241351 27.40071355 35.72688482 H 40.23625930 27.75614469 35.57908598 H 38.61187761 27.70601788 34.85738788 H 39.18225303 26.30849937 35.79097253 H 37.61942689 33.12667887 38.92031004 H 38.32945030 31.83625941 36.68474207 C 38.19761702 31.91407308 34.08228124 C 38.28161105 32.62585012 32.87282266 H 37.51211980 33.35779887 32.62924217 C 39.33959557 32.41527711 31.99042075 H 39.38909640 32.98595350 31.06290011 C 40.33082737 31.47880352 32.28943894 H 41.15284585 31.30744516 31.59455719 C 40.25524273 30.75877482 33.48372464 C 39.20164912 30.97282610 34.36942803 H 39.15077816 30.40013811 35.29443699 H 37.54986459 34.94960857 40.15982198 NAME = C26H28N4O4Si:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C26H28N4O4Si/c1-21-15-23(3)33-35(27-19-31,28-20-32,29(21)17-25-11-7-5-8-12-25)30(22(2)16-24(4)34-35)18-26-13-9-6-10-14-26/h5-16H,17-18H2,1-4H3 # SMILES : O=C=N[Si]12(N=C=O)(OC(=C[C](N2Cc2ccccc2)C)C)OC(=C[C](N1Cc1ccccc1)C)C # Smarts: Unknown # Reference code: PAMMAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.47804900 37.10605897 23.73558711 C 20.62743423 38.17810171 23.99379444 H 20.06119508 37.49022253 23.36536680 C 22.09278653 39.92230257 25.59757046 C 19.98902094 39.26502997 24.59662931 H 18.92252558 39.42902388 24.44356335 C 20.72768375 40.13604247 25.39721612 H 20.24294874 40.98319214 25.88217884 N 24.91298108 39.32702067 26.22430383 N 25.78408569 37.14543573 27.45971679 O 27.80712728 35.96292864 26.98753187 C 26.81698880 36.57729110 27.22836443 C 21.81425742 36.18862424 27.52653214 H 22.16425278 35.85065359 26.53977263 C 24.20935304 38.52671295 25.21618420 H 24.73504070 38.60758775 24.25332656 H 24.31131319 37.47908815 25.52494083 C 22.73659996 38.83200096 25.00898015 H 22.65221712 40.59862076 26.24099356 Si 24.97176483 38.67700543 28.05162910 O 23.37686551 37.93024514 27.77988833 O 26.56665408 39.42376641 28.32341869 N 25.03058186 38.02704552 29.87893674 H 21.37404070 35.33992457 28.05946225 H 21.04764166 36.95235854 27.33859307 C 22.95621232 36.79939061 28.27607338 C 23.49048248 36.23836548 29.41757256 H 23.07788302 35.29873294 29.77382479 C 24.40867581 36.92127349 30.25977268 C 24.58744658 36.36942918 31.65125061 H 23.98255838 36.93916184 32.37328452 H 24.24423240 35.33070561 31.68767923 H 25.63093841 36.40942508 31.98491246 C 25.73417622 38.82739620 30.88705869 H 25.20839298 38.74660709 31.84987135 C 27.20688983 38.52205615 31.09444004 C 27.85081557 37.43186981 30.50575762 H 27.29150885 36.75566347 29.86210762 C 29.21588123 37.21809602 30.70632732 H 29.70071395 36.37105131 30.22127865 C 29.95440267 38.08894393 31.50722820 H 31.02088082 37.92492174 31.66039190 C 29.31588077 39.17575786 32.11014694 H 29.88200038 39.86351451 32.73881748 C 27.95407060 39.38858865 31.90348541 H 27.46522770 40.24775383 32.36821421 H 28.56972307 42.01389111 28.04377244 C 26.98743865 40.55454229 27.82718493 C 26.45322865 41.11558745 26.68566742 H 26.86592067 42.05517269 26.32939550 C 25.53496493 40.43275173 25.84348042 C 25.35622966 40.98464076 24.45201216 H 24.31280735 40.94439829 24.11818396 H 25.69916311 42.02346028 24.41571514 H 25.96139575 40.41513588 23.73003760 O 22.13637062 41.39128761 29.11514292 N 24.15941579 40.20860803 28.64340456 C 23.12652506 40.77683116 28.87460986 H 25.63228274 39.87500473 30.57822626 C 28.12947079 41.16520586 28.57669920 H 28.89605004 40.40141300 28.76457819 H 27.77955016 41.50316449 29.56349227 NAME = C24H24N4O2S2Si:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C24H24N4O2S2Si/c1-19-15-21(3)29-33(25-17-31,26-18-32,27(19)23-11-7-5-8-12-23)28(20(2)16-22(4)30-33)24-13-9-6-10-14-24/h5-16H,1-4H3 # SMILES : S=C=N[Si]12(N=C=S)(OC(=C[C](N2c2ccccc2)C)C)OC(=C[C](N1c1ccccc1)C)C # Smarts: Unknown # Reference code: PAMMIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.35152533 22.83491450 22.43804497 H 29.28399463 22.65452726 22.56395286 C 31.05441397 22.20060016 21.41267304 H 30.53845435 21.52229745 20.73353982 C 32.42272752 22.43940716 21.26039837 H 32.97776604 21.95155086 20.45912864 C 33.08522169 23.30881969 22.12396025 H 34.14605564 23.52398419 21.99498951 C 33.88297576 22.90766827 25.24139483 H 32.91964041 22.39974371 25.11543019 H 34.27691039 22.69519452 26.23979844 H 34.57156408 22.47605035 24.50106756 O 32.55056327 26.27869779 21.90718496 N 32.98888135 28.64982303 23.06075079 N 34.77367794 26.64742280 23.03369477 C 35.78577901 26.07832234 22.76070750 S 37.14372627 25.32674167 22.38921179 C 31.22005629 26.06337041 19.98152019 H 32.02339421 25.52535712 19.45930570 H 30.63568762 26.64070244 19.25843895 H 30.58180329 25.29860709 20.44744249 C 31.80839585 26.92655074 21.05056001 C 31.62086833 28.28991460 21.11153831 H 31.00925394 28.76397962 20.34969805 C 32.27860788 29.13101602 22.04687431 C 32.15272863 30.61623171 21.83796560 H 33.11606399 31.12415625 21.96393025 H 31.75879402 30.82870547 20.83956199 H 31.46414032 31.04784962 22.57829287 C 32.37674609 23.94182573 23.15110016 H 35.56717754 29.30482836 22.97688566 Si 33.01785224 26.76194999 23.53968022 O 33.48514128 27.24520224 25.17217541 N 33.04682306 24.87407696 24.01860963 N 31.26202650 26.87647716 24.04566568 C 30.24992537 27.44557784 24.31865227 S 28.89197806 28.19715889 24.69014703 C 34.81564812 27.46052957 27.09784024 H 34.01231017 27.99854285 27.62005469 H 35.40001677 26.88319756 27.82092151 H 35.45390112 28.22529289 26.63191795 C 34.22730860 26.59734924 26.02880040 C 34.41483607 25.23398538 25.96782211 H 35.02645043 24.75992035 26.72966240 C 33.75709652 24.39288396 25.03248611 C 33.65895828 29.58207427 23.92826026 C 35.02719710 29.81748964 23.77079800 H 30.46852685 24.21907159 24.10247483 C 35.68417905 30.68898543 24.64131553 H 36.75170975 30.86937268 24.51540759 C 34.98129035 31.32329994 25.66668732 H 35.49725000 32.00160257 26.34582060 C 33.61297685 31.08449279 25.81896210 H 33.05793831 31.57234902 26.62023186 C 32.95048269 30.21508024 24.95540022 H 31.88964874 29.99991573 25.08437096 NAME = C15H30O4Si:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C15H30O4Si/c1-12-9-15(10-16,19-14(5,6)18-12)11-17-20(7,8)13(2,3)4/h10,12H,9,11H2,1-8H3/t12-,15+/m0/s1 # SMILES : O=C[C@@]1(CO[Si](C(C)(C)C)(C)C)C[C@H](C)OC(O1)(C)C # Smarts: Unknown # Reference code: PAPSAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.90429008 22.90664113 15.01448274 H 26.60945247 23.84809972 15.79551652 H 28.18955551 23.66106199 16.60155478 C 28.66502647 27.51325912 15.15466322 C 28.18902783 25.04886392 14.94311288 H 27.68499017 25.14485588 13.96471892 C 27.95175776 26.31055417 15.76714400 H 28.34258895 26.14600114 16.78208750 H 26.87821799 26.52736763 15.83781187 H 28.76723797 26.22305435 12.47304071 C 27.91516341 28.11437276 13.95616610 H 28.55620477 28.80180577 13.34580984 O 26.75196343 27.91937497 13.68207084 C 28.82890828 28.66881744 16.17439287 H 29.41227465 28.26428805 17.01977869 H 29.43250815 29.46506756 15.70638349 O 27.57014888 29.17134997 16.55055088 C 27.87552082 30.80324945 18.92805866 H 27.78122692 31.72957053 18.34640974 H 28.94666783 30.57352386 19.02302733 C 25.12218491 29.73208104 17.82590620 C 24.96089107 31.02200390 16.99848201 H 23.89281564 31.21818652 16.80641651 H 25.46395797 30.94564415 16.02501706 H 25.36370477 31.90160298 17.52098133 C 24.48493654 28.55632155 17.05925608 H 23.41236936 28.75059211 16.89184280 H 24.55822934 27.61066146 17.61621917 H 24.95328470 28.40916885 16.07674322 Si 26.97353704 29.37527539 18.10150411 C 27.24539963 27.82062970 19.12906021 H 26.71120236 26.95488567 18.71753438 H 26.89282707 27.98095870 20.15758193 H 28.31204700 27.56257910 19.19052032 H 27.48908717 30.99265449 19.93907614 C 24.42416523 29.90294313 19.18854582 H 23.35383489 30.12403607 19.04228042 H 24.84850028 30.73315171 19.77214509 H 24.48505077 28.99332184 19.80347765 O 30.01729844 27.21278227 14.78464439 C 30.25008485 25.96367371 14.08855984 O 29.60599935 24.87900445 14.74172877 C 29.84316404 26.06459748 12.61131022 H 30.11004502 25.13385508 12.09539502 H 30.37331141 26.89761146 12.13474578 C 31.74248034 25.71395945 14.24101033 H 31.98835385 25.64064893 15.30610177 H 32.31249252 26.53790353 13.79633842 H 32.01855347 24.77644349 13.74462582 NAME = C14H16Cl4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16Cl4/c15-13(16)5-11(13)7-1-2-8-10(4-3-9(7)11)12(8)6-14(12,17)18/h7-10H,1-6H2/t7-,8-,9+,10+,11+,12+ # SMILES : ClC1(Cl)C[C@@]21[C@@H]1[C@H]2CC[C@@H]2[C@H](CC1)[C@@]12CC1(Cl)Cl # Smarts: Unknown # Reference code: PAPWAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.21638336 21.08943481 21.97339867 C 33.21091160 20.26016577 21.20336289 C 32.24960886 19.46400106 22.12058388 H 32.33452615 17.44173091 21.27111805 H 33.78042044 21.96516311 22.46319610 H 33.72809980 19.56783111 20.52294494 H 32.63812300 20.94237933 20.55820145 H 31.21568094 19.56088407 21.75821727 Cl 30.04306689 15.73022184 23.04625517 C 31.55991190 16.07865806 23.89383829 C 31.65047808 17.34085265 24.72597908 C 32.39142436 17.19686770 23.43293603 H 32.20968949 17.27537548 25.65998892 H 30.76461268 17.97633447 24.75404589 H 32.25593671 19.90245675 23.12926637 Cl 35.64527181 23.88462255 20.42041361 Cl 32.35042948 14.61022042 24.49335197 Cl 37.95263440 22.76462112 21.86751041 C 36.43578940 22.41618490 21.01992729 C 36.34522321 21.15399031 20.18778649 C 35.60427693 21.29797526 21.48082954 H 35.78601180 21.21946748 19.25377666 H 37.23108861 20.51850849 20.15971968 H 35.73976458 18.59238621 21.78449921 C 35.41736796 20.50702934 22.72655991 C 33.77931794 17.40540815 22.94036690 C 34.78478970 18.23467719 23.71040268 C 35.74609244 19.03084190 22.79318169 H 35.66117514 21.05311205 23.64264752 H 34.21528085 16.52967985 22.45056947 H 34.26760149 18.92701185 24.39082063 H 35.35757830 17.55246363 24.35556412 H 36.78002035 18.93395889 23.15554831 NAME = C25H22ClNO:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C25H22ClNO/c1-17(18-7-3-2-4-8-18)27-25(20-11-14-21(26)15-12-20)24-22-10-6-5-9-19(22)13-16-23(24)28/h2-17,25,27-28H,1H3/t17-,25-/m0/s1 # SMILES : Clc1ccc(cc1)[C@@H](c1c(O)ccc2c1cccc2)N[C@H](c1ccccc1)C # Smarts: Unknown # Reference code: PARXOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.13639096 24.38027990 30.48523247 C 21.07763156 25.53151448 29.74460235 H 20.26956287 25.68208855 29.02709178 Cl 29.30155698 22.27502908 30.38656327 C 25.47186363 23.33283464 30.93740929 C 26.62187577 22.71899250 30.44325822 H 26.56226219 22.00409098 29.62468548 C 27.85959123 23.03334933 31.00432320 O 22.16002695 23.01116989 32.11124000 H 22.83950425 23.12932503 32.85499678 N 23.85338493 24.12297352 33.75639542 H 24.67244450 23.73147798 34.22626074 H 24.50654917 23.09788506 30.49041204 C 22.61356145 23.96950117 35.86665538 H 22.05448750 23.11196826 35.47159767 H 21.97560208 24.50549170 36.57976033 H 23.48088756 23.58343958 36.42165720 C 22.05707249 26.54762539 29.89431506 C 21.99846342 27.74150560 29.13502621 H 21.17353371 27.86806296 28.43169254 C 22.95649706 28.72355303 29.27158280 H 22.90018982 29.63724907 28.68058793 C 24.01782807 28.53206120 30.18118646 H 24.78391952 29.30055954 30.28750228 C 24.10373522 27.37992323 30.93636678 H 24.94593878 27.26791975 31.61651004 C 23.12778300 26.34954899 30.83307025 C 27.96118212 23.95360896 32.04784660 H 28.93559856 24.19902603 32.46619531 C 23.03600641 24.89640842 34.72824734 H 22.13189964 25.20387908 34.18009086 C 24.31517619 24.92094737 32.58244573 H 24.64648138 25.90549820 32.94745499 C 23.17888485 25.14485754 31.60235497 C 22.18372454 24.17826569 31.42159900 C 25.54504404 24.25324226 31.98738556 C 26.80076579 24.55590616 32.52993515 H 26.87296176 25.28527044 33.34006278 C 23.73109241 26.16778557 35.19344732 C 24.85356239 26.12715635 36.03292078 H 25.21760598 25.17115047 36.41403876 C 25.52079231 27.29852874 36.38894359 H 26.38961382 27.24909537 37.04566493 C 25.07717006 28.53325085 35.90797574 H 25.60044169 29.44827310 36.18482024 C 23.96353411 28.58665506 35.07004002 H 23.61479230 29.54320841 34.68104937 C 23.29821197 27.41105104 34.71741582 H 22.44071270 27.45341930 34.04356526 NAME = C29H24FNO:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C29H24FNO/c1-19(24-12-6-9-20-7-2-4-10-25(20)24)31-29(22-13-16-23(30)17-14-22)28-26-11-5-3-8-21(26)15-18-27(28)32/h2-19,29,31-32H,1H3/t19-,29-/m0/s1 # SMILES : Fc1ccc(cc1)[C@@H](c1c(O)ccc2c1cccc2)N[C@H](c1cccc2c1cccc2)C # Smarts: Unknown # Reference code: PARYAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.48489222 27.08775706 43.20939658 C 31.11284552 26.73562471 41.84384889 H 30.59458543 25.95419465 41.28583712 C 32.42622641 27.10142724 41.44914538 H 32.50735895 25.72691826 39.78484526 C 32.49905125 30.31878420 39.28845500 H 31.87557461 29.53725216 38.85569374 O 30.45890321 28.96225296 44.62773438 H 30.97398824 29.80600915 44.85614467 N 32.16168989 30.93225617 44.45076925 C 31.63207066 31.78308723 43.34786141 H 31.00079645 31.12070214 42.74437039 C 32.45583905 28.77200541 43.27747856 C 31.15683617 28.38326133 43.61847574 H 32.74225463 27.79309664 45.77870657 C 30.71892043 32.85097815 43.94834245 H 29.91143473 32.37880063 44.52236610 H 30.27289307 33.46130296 43.15388731 H 31.26352452 33.52842794 44.62159376 C 32.18142433 30.83251701 40.52598223 H 31.30683588 30.43819584 41.03763658 H 32.60676226 31.52252636 45.15677757 C 33.05555702 26.49342028 40.33562733 C 34.32814769 26.85608595 39.94867537 H 34.79925870 26.38477901 39.08649596 C 35.02193840 27.83849003 40.68613861 H 36.03139767 28.12439471 40.39035096 C 34.43805260 28.44604400 41.77786601 H 35.01023959 29.19484884 42.32180982 C 33.11683551 28.11968495 42.19038884 C 34.43236204 31.75262131 39.14564761 H 35.31130529 32.12016221 38.61377905 C 33.63710450 30.77654617 38.59035100 H 33.88298580 30.35411762 37.61638426 F 36.27642895 28.46478579 48.50323215 C 33.14986487 29.90111939 44.01482357 H 33.85101545 30.37719542 43.31222285 C 33.97671336 29.47075186 45.21555314 C 35.12591456 30.20565239 45.53607252 H 35.41815852 31.04466885 44.90072168 C 35.90918691 29.87826011 46.64236564 H 36.80927871 30.43652321 46.89434976 C 35.52111487 28.79775938 47.42544104 C 34.39129808 28.04188851 47.13633002 H 34.12813982 27.19794840 47.77184878 C 33.62290625 28.38523340 46.02438280 C 32.73889268 32.34581001 42.46118361 C 33.58653017 33.31449430 42.97264387 H 33.40752275 33.71154069 43.97347955 C 34.69493169 33.79715215 42.24771091 H 35.33402249 34.56365030 42.68601060 C 34.96986485 33.29178592 40.99713095 H 35.83340141 33.64531112 40.43195867 C 34.13874275 32.29887747 40.42231722 C 32.98910360 31.82393758 41.14896832 NAME = C24H22O8:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C24H22O8/c1-3-29-23(27)17-19(25)22(32-16-13-9-6-10-14-16)18(24(28)30-4-2)20(26)21(17)31-15-11-7-5-8-12-15/h5-14,25-26H,3-4H2,1-2H3 # SMILES : CCOC(=O)c1c(O)c(Oc2ccccc2)c(c(c1Oc1ccccc1)O)C(=O)OCC # Smarts: Unknown # Reference code: PATYEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.33904656 21.19798293 22.67752392 O 38.05710440 23.75416205 22.17564146 C 38.30158626 22.81833782 24.41345335 C 37.98016058 23.88094086 23.54331222 C 38.54869720 21.42569096 23.97383909 C 38.43914116 19.81994113 22.21963928 H 37.84805145 19.18607158 22.89427775 C 37.92459410 19.79333733 20.79743377 H 37.96466895 18.76609883 20.41174653 H 38.53106151 20.43230998 20.14404188 H 36.88663115 20.14574405 20.74726854 C 36.93511621 23.40870272 21.45078058 C 35.70458693 23.10128569 22.03281784 H 35.57974947 23.15539167 23.11342058 C 34.64161385 22.71805890 21.21287810 H 33.68076253 22.47688669 21.66787025 C 34.79858010 22.64194704 19.82858888 H 33.96434885 22.34148320 19.19609687 C 36.03542320 22.96305845 19.26145624 H 36.17022250 22.91445547 18.18082886 C 37.10497432 23.34675169 20.06576757 H 38.07674504 23.59682009 19.64256243 O 38.65023382 22.11422521 26.71451261 C 38.34844568 23.06499966 25.81688140 H 38.83418480 21.28800176 26.17355360 O 37.38302593 26.11452592 23.13843697 C 37.68481208 25.16375118 24.03606851 H 37.19907569 26.94074970 23.67939562 H 36.54389921 28.72406083 27.55718391 O 37.14470532 27.70236780 25.09735458 O 37.69421449 27.03076953 27.17542560 O 37.97615812 24.47459026 27.67730826 C 37.73167220 25.41041323 25.43949653 C 38.05309968 24.34781064 26.30963751 C 37.48458118 26.80306430 25.87910777 C 37.59411955 28.40881152 27.63330921 H 38.18520841 29.04268008 26.95866923 C 38.10867029 28.43541632 29.05551327 H 38.06859913 29.46265551 29.44119899 H 37.50220337 27.79644590 29.70890779 H 39.14663264 28.08300740 29.10567600 C 39.09814775 24.82005060 28.40216652 C 40.32867581 25.12746726 27.82012650 H 40.45351115 25.07336060 26.73952357 C 41.39165071 25.51069422 28.64006383 H 42.35250117 25.75186575 28.18506954 C 41.23468738 25.58680694 30.02435331 H 42.06892010 25.88727068 30.65684343 C 39.99784529 25.26569640 30.59148871 H 39.86304823 25.31430018 31.67211634 C 38.92829244 24.88200288 29.78717985 H 37.95652248 24.63193511 30.21038713 H 39.48936163 19.50469215 22.29576577 NAME = C11H12ClN3O3S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H12ClN3O3S/c12-7-3-6-10(16)14-11(19)13-8-4-1-2-5-9(8)15(17)18/h1-2,4-5H,3,6-7H2,(H2,13,14,16,19) # SMILES : ClCCCC(=O)NC(=S)Nc1ccccc1N(=O)=O # Smarts: Unknown # Reference code: PAWPEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.80944357 41.55680406 32.46510812 O 10.88424650 40.71040883 31.13276374 O 13.02275198 40.85367131 31.55314697 N 15.65729057 43.76927241 33.06804008 N 14.03755687 43.32146868 31.47377729 H 14.32481692 42.34353389 31.65873304 N 11.97296176 41.27944367 31.04794716 C 16.21954043 42.50318232 33.13033911 C 14.62223281 44.26534178 32.25933539 C 13.03722223 43.50933415 30.51490894 C 12.03596916 42.53293219 30.28679723 C 11.03889160 42.72289943 29.32651516 H 10.28981611 41.94326656 29.21050740 C 11.02314045 43.87362347 28.55370223 H 10.25226216 44.01254239 27.79765521 C 12.01177173 44.84177325 28.75369299 C 12.99516724 44.66606923 29.71817197 H 13.75390563 45.42719127 29.87198012 H 16.04002713 44.49487910 33.66801488 H 12.02366699 45.74567414 28.14549229 Cl 18.89564101 41.84723336 36.92649156 C 18.83990835 40.79949688 35.45041688 H 18.92675882 39.76981327 35.81207039 H 19.73701791 41.04992980 34.87112091 C 17.56837192 40.99257700 34.64464135 H 17.58259211 40.26727145 33.81660783 H 16.69524758 40.73849353 35.26265132 C 17.40750568 42.40034315 34.07192917 H 18.30259483 42.67583852 33.48683037 H 17.32770111 43.14207873 34.87925704 NAME = C9H14BrNO3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H14BrNO3/c1-6(10)8(12)11-5-3-4-7(11)9(13)14-2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1 # SMILES : COC(=O)[C@@H]1CCCN1C(=O)[C@H](Br)C # Smarts: Unknown # Reference code: WINZOI10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 121, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.08377976 11.53207910 19.92107298 O 9.41568857 16.15145563 20.70868741 O 6.68061801 14.11635420 20.37787922 O 8.37756699 12.75358972 21.03351171 N 7.72807418 16.06043628 22.21899189 C 8.51867444 16.72436589 21.32785636 C 6.55715830 16.57295913 22.94787190 C 5.83923668 15.29902399 23.40619703 C 6.97827332 14.28333974 23.56913255 C 7.93671645 14.62680260 22.40913727 C 7.58085721 13.84183772 21.14171349 C 8.11130530 11.91541959 19.88963642 H 5.26874584 15.45309142 24.32982770 H 5.14430754 14.96642152 22.62440116 H 6.64036891 13.24111472 23.53404125 H 7.50364853 14.43263718 24.52299941 H 8.98591872 14.41940386 22.65182011 H 8.83189500 11.09590070 19.95489372 Br 6.79260144 18.44232995 19.84159009 C 8.27080066 18.22571298 21.16757026 H 7.85024786 18.66534332 22.07837528 H 5.93011096 17.19061940 22.29254851 H 6.87546521 17.18400212 23.80993768 H 9.89725510 18.52547133 19.78067562 C 9.50116445 18.96957093 20.69981129 H 9.27601764 20.02876772 20.53249935 H 10.28216703 18.89331229 21.47140264 NAME = C18H13N:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18H13N/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13H # SMILES : c1ccc(cc1)n1c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: PEMWEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.19817365 42.92366706 29.75577932 C 12.94995239 43.72792039 28.64050457 C 11.67094412 43.68944715 28.08855567 C 10.66062751 42.87731692 28.63243785 C 10.90969660 42.08890222 29.75239957 C 12.18541563 42.10739839 30.32788368 C 15.59819449 43.44474688 30.25225724 C 16.24986131 43.25900212 29.02721656 C 14.12002364 41.89641597 31.55464383 C 12.29273006 40.53226817 32.41139437 C 12.77281631 41.45198805 31.47194676 H 9.67242493 42.87145721 28.17379142 H 10.12152049 41.46800340 30.17897053 H 15.81018239 42.59542694 28.28350223 H 11.26175993 40.18105687 32.36192372 C 14.48442698 40.50919280 33.46285454 C 13.15066239 40.06895085 33.40499003 H 12.78958935 39.35376234 34.14327754 H 13.72324690 44.36742802 28.21768919 H 11.45102660 44.30649432 27.21752899 C 17.45508455 43.91318371 28.77573269 C 14.98963508 41.42403423 32.54100405 H 17.95747895 43.76607931 27.81984603 H 16.02696475 41.75179717 32.58838702 H 15.14147135 40.12565717 34.24323341 C 16.16324557 44.27913301 31.22408032 C 17.37805174 44.91508413 30.97186506 C 18.02491832 44.73847774 29.74717095 H 15.64079226 44.42971512 32.16807206 H 17.81414434 45.56254464 31.73236687 H 18.97055453 45.24262889 29.55036278 NAME = C24H17F4NO4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C24H17F4NO4/c1-3-33-22(30)16-17(24(26,27)28)21(23(31)32-2)29-19(13-9-5-4-6-10-13)18(25)14-11-7-8-12-15(14)20(16)29/h4-12H,3H2,1-2H3 # SMILES : CCOC(=O)c1c2c3ccccc3c(c(n2c(c1C(F)(F)F)C(=O)OC)c1ccccc1)F # Smarts: Unknown # Reference code: PENBUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.59887671 46.67246985 25.27380065 C 33.03722246 46.95662186 26.83210395 H 33.22861653 45.89278827 26.92975332 F 33.86886559 51.49068260 28.14197922 C 33.37893489 49.24874893 27.55698584 C 32.42519419 49.68163411 26.61430331 H 32.20063738 50.74374849 26.54143033 C 31.79333587 48.76397021 25.79400598 H 31.05511101 49.09983626 25.06658685 C 32.10356601 47.39993578 25.90895100 C 33.70455344 47.86718312 27.67883325 O 36.17779975 44.31186071 28.16453263 C 35.24188405 46.24471412 29.04457561 C 34.99817725 44.90310814 28.45939228 C 36.10737998 42.91964145 27.75442121 H 35.50849765 42.37197181 28.49526866 H 35.58096424 42.86383485 26.79089404 C 37.52712422 42.40466303 27.66675080 H 38.03274675 42.48467010 28.63712830 H 37.51974069 41.34855863 27.36614190 H 38.10880171 42.96800183 26.92608418 F 36.15839192 44.28315554 30.97506060 F 38.08519187 45.18511645 30.46738233 F 36.98979672 45.84721597 32.23715998 C 36.12659272 46.49725756 30.12351925 C 36.84322853 45.46143428 30.94217497 N 35.24886067 48.45868629 29.49633686 C 35.03387845 49.83344324 29.29684285 C 34.09016915 50.17553222 28.37480777 C 34.67459488 47.47379837 28.66988814 C 35.88576786 50.85996324 29.93789833 C 37.26554345 50.88764298 29.68463386 H 37.71974093 50.11358385 29.06664646 O 37.97716118 48.52234269 31.73828697 O 35.87342319 49.13293134 32.35235716 C 36.10556121 47.85747858 30.40455828 C 38.05876024 51.89967675 30.22268258 H 39.12983557 51.90469139 30.02426553 C 37.48386956 52.90091985 31.00607935 H 38.10527568 53.69365875 31.42197524 C 36.10947460 52.88358995 31.25550886 H 35.65431682 53.66213100 31.86737836 C 35.31479108 51.86940940 30.72708357 H 34.24492887 51.84860828 30.92972411 C 36.78083933 48.54074819 31.54149890 C 36.44147425 49.86950149 33.45738336 H 37.16533249 50.60597261 33.09037875 H 35.59520145 50.36513625 33.93980305 H 36.93834309 49.18348497 34.15393927 NAME = C28H30N4O6:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C28H30N4O6/c1-17(27(35)37-3)29-25(33)21-15-24(32-20-13-9-6-10-14-20)22(26(34)30-18(2)28(36)38-4)16-23(21)31-19-11-7-5-8-12-19/h5-18,31-32H,1-4H3,(H,29,33)(H,30,34)/t17-,18-/m1/s1 # SMILES : COC(=O)[C@H](NC(=O)c1cc(Nc2ccccc2)c(cc1Nc1ccccc1)C(=O)N[C@@H](C(=O)OC)C)C # Smarts: Unknown # Reference code: PENWUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.37729146 38.47680893 31.80505094 N 26.38235000 39.33455243 31.76167532 C 22.21515408 39.31550668 31.09176914 C 21.73373343 40.01760904 29.94956141 C 21.52226631 37.99309787 33.10339191 C 22.21706910 38.68221412 34.11689975 C 20.97402744 36.25947987 34.72227397 C 20.89432813 36.77553516 33.43306144 C 20.30466648 39.89369505 29.55024231 C 24.43915933 40.28488338 30.68432077 C 23.56764384 39.48220898 31.42072590 H 20.53060906 38.22857876 31.28224153 H 25.80036461 38.51515832 31.88376599 H 22.66222100 39.65355827 33.91037277 H 20.47945589 35.31492630 34.94966597 H 20.34686892 36.23723199 32.65836908 H 18.11869972 39.94568964 28.06943014 H 23.94423985 38.96180299 32.29830498 C 22.29850807 38.14926474 35.40207486 C 21.68760290 36.93396474 35.71737954 H 22.83316570 38.70708178 36.17192898 H 21.75397738 36.52521335 36.72479312 O 16.23636809 40.86988918 29.58680986 O 18.01608170 41.75825876 30.68307022 O 26.53438185 41.44197137 30.91256964 N 24.80830968 41.84804859 28.86619680 N 19.77843868 40.92538342 28.82247689 C 22.60701282 40.82491692 29.21301010 C 18.37669504 40.94149761 28.45390140 C 18.12240225 41.99702943 27.37333205 C 17.41169361 41.16261757 29.63094380 C 17.16453706 41.98965765 31.82542799 C 23.95701211 40.99904679 29.54992417 C 24.68416407 42.39022019 27.58893358 C 23.98466932 41.76197044 26.54061201 C 23.93130839 42.35159321 25.27863625 C 24.57827179 43.56142509 25.02190479 C 25.29589781 44.17553172 26.05210763 C 25.34550752 43.60456833 27.31931266 C 25.86207861 40.41565784 31.11644912 H 25.63394998 42.10178062 29.41816961 H 20.27921942 41.80663338 28.81172236 H 22.22718602 41.34341617 28.33624241 H 18.72379331 41.77899735 26.48218982 H 18.38093095 43.00360678 27.73246023 H 17.06359050 41.99733185 27.09186832 H 17.80216556 42.47330762 32.57003478 H 16.77741387 41.03776323 32.20829709 H 16.32223996 42.63752960 31.55377041 H 23.51692411 40.79217094 26.69923656 H 23.38891738 41.84363354 24.48058330 H 24.53236779 44.01469254 24.03268496 H 25.81697358 45.11573425 25.87031611 H 25.89706977 44.09541718 28.12228246 O 28.35771250 38.84322192 34.74239938 O 26.30388470 38.14978385 34.06422753 C 27.63324188 39.37903015 32.49341181 C 28.78760986 38.69756445 31.74063213 C 27.49383185 38.78121025 33.89570848 H 28.93876699 39.20385047 30.78040613 H 28.55990147 37.64054775 31.54792237 H 29.71184812 38.75722578 32.32696984 C 26.09590832 37.53676128 35.35636492 H 25.08465797 37.12312516 35.32012383 H 26.17956181 38.28832539 36.15032266 H 26.83878198 36.74853325 35.52795640 H 27.88240007 40.44216602 32.62522931 NAME = C19H23NO7:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C19H23NO7/c1-4-22-18(21)20-16-13(7-8-14-17(16)27-19(2,3)26-14)25-11-5-6-12-15(9-11)24-10-23-12/h5-9,13-14,16-17H,4,10H2,1-3H3,(H,20,21)/t13-,14-,16-,17-/m0/s1 # SMILES : CCOC(=O)N[C@H]1[C@H](C=C[C@H]2[C@@H]1OC(O2)(C)C)Oc1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: PEPSAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.60257365 39.89761007 30.53721682 H 40.89989120 41.27678101 31.69124054 O 41.14211610 39.36757307 32.47716660 C 44.03167759 32.24231129 34.20618785 H 44.39477606 31.64386171 33.34716667 C 45.13506833 33.19130729 34.67895840 H 45.76118800 33.54280034 33.84592658 C 43.55401510 35.15078666 34.52868609 C 42.53093710 34.21409708 33.93963696 H 41.58870597 34.64321335 33.59542818 C 42.73993213 32.89784777 33.82909634 H 41.96357409 32.25038056 33.41754420 H 45.87496222 29.95713494 34.34461048 C 43.87597268 36.91539020 32.87006985 C 42.60529060 37.47749744 33.11112227 H 41.89267150 37.06293052 33.81841796 C 44.40729739 38.64354251 31.22468790 C 44.75412304 37.48933188 31.94180055 H 45.72132809 37.01524935 31.78605938 O 43.85452971 31.39393207 35.35309109 O 44.35110254 35.79246027 33.50244884 C 44.53778134 34.39599058 35.43058350 H 43.97029123 34.02410131 36.29390220 H 43.06637406 35.92970171 35.13615997 C 45.83541819 29.96101154 35.44105412 H 45.28893706 29.07182155 35.77969281 H 46.86366252 29.91030569 35.82039031 C 44.98488847 31.25013811 37.46266323 H 44.58231790 32.21509456 37.78911826 H 45.95730159 31.10109595 37.94820398 H 44.30859383 30.44558470 37.77823608 C 45.81517251 35.34123162 37.30244606 C 47.25508729 36.37345095 38.89370642 H 48.33749395 36.55144952 38.87074527 H 47.05107464 35.45855281 39.46449770 C 46.50834735 37.56246170 39.47277947 H 46.68420729 38.46703371 38.87613679 H 46.85466556 37.75570515 40.49780528 H 45.42963273 37.36639106 39.51042320 C 45.15249547 31.22891764 35.95110922 N 45.54836745 35.27513464 35.96625136 H 46.16918336 35.76364788 35.33148634 O 45.94035703 32.36986392 35.51713393 O 45.17929355 34.78395626 38.18439781 O 46.90403355 36.14453054 37.50763832 C 42.29033042 38.61354709 32.38631652 C 43.16029443 39.18718650 31.46611962 H 45.09662031 39.09239772 30.51236744 O 42.59638650 40.34074843 30.94880448 NAME = C24H24O8:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C24H24O8/c1-13(25)31-17-9-5-15(6-10-17)19-21(23(27)29-3)20(22(19)24(28)30-4)16-7-11-18(12-8-16)32-14(2)26/h5-12,19-22H,1-4H3/t19-,20-,21-,22- # SMILES : COC(=O)[C@@H]1[C@H](c2ccc(cc2)OC(=O)C)[C@H]([C@H]1c1ccc(cc1)OC(=O)C)C(=O)OC # Smarts: Unknown # Reference code: PESKEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.06558974 28.10693872 23.00562513 C 19.16700276 28.31984861 21.98227938 H 19.01672570 27.27625396 21.68178780 C 18.31238011 28.60433879 23.19132982 C 16.10266063 28.46994963 24.01656297 H 15.17208044 27.97786892 23.72162009 H 16.42798951 28.12466833 25.00521405 O 14.93712065 33.95639793 19.14994777 O 14.68190050 33.05774741 21.23824960 C 18.94906954 29.31010673 20.75861208 C 17.86289055 30.34240292 20.85515049 C 15.74972368 32.17055420 21.05144805 C 15.66670730 31.12366941 20.13726666 H 14.78981844 31.02098302 19.50056908 C 16.72366323 30.22133581 20.04750013 H 16.66402707 29.39955076 19.33306629 C 13.15219653 34.73600041 20.59404694 H 12.97508108 35.50272932 19.83587769 H 12.26767230 34.08980842 20.67504566 C 14.34618411 33.90862239 20.20075124 O 18.65330983 29.23132099 24.17529781 C 17.91641974 31.40837788 21.76565160 H 18.77765825 31.52932046 22.42255471 C 16.86749904 32.32038172 21.86610433 H 16.90735163 33.14648045 22.57467712 H 13.30803728 35.19820546 21.57619110 H 15.97190288 29.55932907 24.03751166 O 20.94095935 28.84147027 18.68862804 C 21.67784727 26.66442215 21.09827110 H 20.81660850 26.54347955 20.44136832 C 22.72676770 25.75241810 20.99781841 H 22.68691486 24.92631934 20.28924570 H 26.28622781 22.87459351 21.28773212 H 23.62236216 28.51346962 18.82641050 O 24.65714516 24.11640242 23.71397533 O 24.91236589 25.01505209 21.62567320 C 20.64519842 28.76269359 22.10530971 C 21.73137703 27.73039729 22.00877193 C 23.84454311 25.90224570 21.81247457 C 23.92755984 26.94913055 22.72665587 H 24.80444870 27.05181681 23.36335342 C 22.87060422 27.85146445 22.81642227 H 22.93024038 28.67324959 23.53085602 C 26.44206884 23.33679860 22.26987624 H 26.61918407 22.57006974 23.02804562 H 27.32659324 23.98299038 22.18887736 C 25.24808136 24.16417683 22.66317157 O 22.52867614 29.96586269 19.85829548 C 20.42726538 29.75295186 20.88164198 H 20.57754025 30.79654673 21.18213345 C 21.28188232 29.46847712 19.67258283 C 23.49160551 29.60284913 18.84735895 H 24.42218595 30.09492901 19.14230252 H 23.16627865 29.94813100 17.85870722 H 20.78060713 29.34216012 23.02641640 NAME = C11H15NOS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H15NOS/c13-10-8-2-1-4-12(6-8)7-9-3-5-14-11(9)10/h3,5,8,10,13H,1-2,4,6-7H2/t8-,10-/m0/s1 # SMILES : O[C@H]1[C@H]2CCCN(C2)Cc2c1scc2 # Smarts: Unknown # Reference code: WISGIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.94973014 26.12628219 25.87916167 H 19.32326029 25.27387887 25.63737691 C 20.50352303 27.04981429 25.02694781 H 20.36538240 27.02940073 23.94653267 C 22.02509894 29.13927144 24.96254620 H 22.00617165 28.90549358 23.88698371 H 21.46763259 30.08489226 25.08013742 N 23.40842175 29.42011296 25.33013233 C 24.36706582 28.33492228 25.10568603 H 25.36815662 28.80010298 25.05888796 H 24.17164421 27.90221228 24.11367126 C 24.37679834 27.23481971 26.18342271 H 25.25115268 26.58486328 26.02425175 H 23.49036041 26.59739741 26.07703545 C 24.43604578 27.83227085 27.59960241 H 25.45832258 28.20172124 27.78663564 H 24.24509101 27.05443435 28.35228130 C 23.47426225 29.01740236 27.82294177 H 23.81079848 29.55713581 28.72812059 C 22.00980672 28.62604694 28.12957042 H 21.44936716 29.57617590 28.25810153 C 23.57921069 30.01253212 26.64937519 H 22.84474049 30.82621114 26.76414428 H 24.57904869 30.47903160 26.68193978 C 21.29076771 28.02945487 25.69643914 C 21.31529720 27.82360401 27.06352802 O 21.91385517 27.86514488 29.34409974 H 22.20537074 28.43314893 30.07342643 NAME = C24H24FNO2S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C24H24FNO2S/c1-19-12-14-23(15-13-19)29(27,28)26-17-22(25)16-24(18-26,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22H,16-18H2,1H3/t22-/m1/s1 # SMILES : F[C@H]1CN(CC(C1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: PEXQIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 25.47779516 26.26489475 15.61903394 O 27.21787593 20.68129875 17.35233261 O 27.03348670 21.52171898 14.97416825 N 26.69836269 23.08418071 16.90192388 C 26.88125505 23.43229663 18.31543856 H 27.83421536 23.97356514 18.46870130 H 26.93097864 22.50311397 18.89079979 C 25.73785470 24.34147302 18.83955110 C 25.66686730 25.56115585 17.88765490 H 24.85040200 26.23807794 18.16999550 H 26.60677119 26.13202198 17.94175893 C 25.48576290 25.12294510 16.44619296 H 24.52338238 24.61100807 16.29861924 C 26.63299549 24.22675252 15.99086229 H 26.45355631 23.85931073 14.97577225 H 27.57110450 24.81670190 15.99999068 C 26.13089140 24.73770193 20.27293785 C 26.50735961 26.03571446 20.63524680 H 26.51170277 26.83624407 19.89766071 H 25.80610378 22.73620131 21.02215697 C 24.36722613 23.64236868 18.89263246 C 23.25908582 24.38197499 19.33599740 H 23.38876713 25.42229391 19.63727698 C 21.99548957 23.80467353 19.42813479 H 21.15339086 24.40218712 19.77778204 C 21.81114683 22.46367627 19.08374652 H 20.82364716 22.00795822 19.15407970 C 22.90485609 21.71455297 18.65581422 H 22.78035159 20.66534507 18.38781826 C 24.17194799 22.29677433 18.55976889 H 24.99969158 21.68288407 18.21297361 C 26.87590548 26.33628699 21.94979118 H 27.15877027 27.35719786 22.20710087 C 26.88011150 25.34206000 22.92523177 H 27.16748927 25.57683284 23.94990915 C 26.50295331 24.04260380 22.57775210 H 26.49098118 23.25553290 23.33185633 C 26.12807434 23.74832859 21.26979120 C 29.19452665 22.08710355 16.35209958 C 29.95178712 21.86665935 17.50641087 H 29.49699881 21.37879334 18.36687079 C 31.28841271 22.25637995 17.53024384 H 31.87930250 22.07903593 18.43004724 C 31.88887650 22.86695461 16.41938838 C 31.10717545 23.07766390 15.27425192 H 31.55541417 23.54679586 14.39722561 C 29.76880572 22.69462823 15.23172205 H 29.17247111 22.84615709 14.33348140 C 33.34237714 23.25431241 16.44454626 H 33.97494434 22.41212655 16.12496277 H 33.66616164 23.53927513 17.45350641 H 33.54836302 24.09222991 15.76698077 NAME = C8H6BrNO:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C8H6BrNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H/t8-/m1/s1 # SMILES : N#C[C@H](c1ccccc1Br)O # Smarts: Unknown # Reference code: YIRCIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.69659740 27.92946326 33.86443436 C 36.01089196 26.70094090 32.11092757 H 36.53664954 25.92134545 32.66143558 C 35.80511068 26.58163015 30.73651706 H 36.16943743 25.70634329 30.20029669 C 35.13082817 27.58462538 30.04436023 H 34.95632762 27.50102138 28.97344778 H 33.00590623 29.94517796 28.20393050 Br 34.25940301 30.34596390 33.06395498 O 33.36016983 29.22464802 28.74908202 N 35.51655263 31.79418267 29.27886278 C 34.82837565 30.91021099 29.58900353 C 33.91656147 29.79815535 29.93029057 H 33.12688203 30.21855257 30.57906357 C 34.64950680 28.71790978 30.70924562 C 34.86928835 28.82007251 32.08831611 NAME = C5H5N3O:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C5H5N3O/c6-4(9)5-7-2-1-3-8-5/h1-3H,(H2,6,9) # SMILES : NC(=O)c1ncccn1 # Smarts: Unknown # Reference code: YIRLER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.58926824 13.20250529 18.43455240 H 13.53979342 12.54708602 17.56173505 C 14.19750048 13.70944050 20.66868095 H 14.65059403 13.46492446 21.63292345 C 14.19240908 12.79000214 19.62013223 H 14.63647218 11.80122363 19.72180559 N 11.94695687 16.82428008 18.00446711 H 11.99380042 16.08941916 17.30778598 H 11.50740818 17.71336794 17.80780440 N 13.65679942 14.92778216 20.56077718 O 12.47683244 17.42451709 20.14967333 C 13.10428448 15.22128868 19.37925909 C 12.48128417 16.61090086 19.23809126 NAME = C20H35NO3:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C20H35NO3/c1-15-10-9-12-18(22)21(6)13-8-7-11-16(2)19(23)24-17(14-15)20(3,4)5/h8,13,15-17H,7,9-12,14H2,1-6H3/b13-8+/t15-,16-,17+/m1/s1 # SMILES : C[C@@H]1CCCC(=O)N(C)/C=C/CC[C@H](C(=O)O[C@@H](C1)C(C)(C)C)C # Smarts: Unknown # Reference code: PEZBED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.54003319 35.41459228 40.46772345 H 29.85636991 34.65000223 39.74274534 H 29.22666903 36.28798239 39.87616609 C 28.34604492 34.85282961 41.23886946 H 28.25364321 35.33060835 42.22460812 C 28.85909586 31.47134692 42.76774078 H 29.61186991 31.26859600 41.99093133 C 28.60855740 32.97480777 42.75459194 C 26.96619253 34.96021521 40.53103150 C 30.73625275 35.84380567 41.33943607 H 30.90374496 35.06413423 42.10472378 N 33.53569200 31.80125346 41.88039656 C 33.72666066 34.22855194 41.27537633 H 33.34840599 34.46386837 42.27835619 H 34.62153664 34.84446155 41.12003865 C 25.89421636 34.27566996 41.40000612 H 24.89891423 34.43241251 40.96180977 H 26.05517558 33.19314508 41.46978676 H 25.88490815 34.68188236 42.42056848 C 32.00716457 35.94275619 40.46992585 H 31.74125269 36.42844084 39.51690989 H 32.73613126 36.61494299 40.95036710 C 34.19139122 32.78904919 41.14026621 C 32.67602437 34.58492184 40.20240968 H 33.17410683 34.57513950 39.22357807 H 31.90663721 33.79697502 40.15859041 C 27.55823490 30.74486517 42.37672571 H 27.21609547 31.04391287 41.37807788 H 27.72341637 29.65924641 42.36746416 C 26.59895604 36.45153320 40.40851479 H 26.62351074 36.95033623 41.38821419 H 27.27184622 36.99785872 39.73495896 H 25.58111495 36.55466197 40.00820171 C 26.99117973 34.30377576 39.14009131 H 25.99067600 34.33542242 38.68662343 H 27.67912354 34.81602723 38.45384396 H 27.29784983 33.25130654 39.20505005 C 30.44985858 37.16144130 42.06647414 H 29.52877695 37.11106211 42.66320765 H 31.26958604 37.42406773 42.74904904 H 30.33597094 37.98702303 41.34726335 C 33.97398248 30.42285182 41.70753963 H 34.77466528 30.41847312 40.96437781 H 34.34760181 30.01731532 42.65864461 H 33.13863874 29.79790206 41.36085069 O 28.36705288 33.65964876 43.72966012 C 32.50036234 32.05945402 42.78069838 H 32.19827471 33.10154480 42.84014914 C 30.77102547 31.55496161 44.50301179 H 31.01465782 31.19817616 45.51720620 H 30.71158085 32.65131978 44.57317380 C 29.38581662 30.99565764 44.12530192 H 28.66420830 31.27038996 44.90874377 H 29.43012308 29.89488413 44.10479672 C 31.86759727 31.16170464 43.55763915 H 32.13113797 30.10288143 43.51440368 H 26.75576900 30.95887863 43.09628549 O 35.09786533 32.49976826 40.36264715 NAME = C32H20:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C32H20/c1-3-15-24-21(9-1)11-5-17-26(24)31-28-19-7-13-23-14-8-20-29(30(23)28)32(31)27-18-6-12-22-10-2-4-16-25(22)27/h1-20H # SMILES : c1cc2cccc3c2c(c1)C(=C3c1cccc2c1cccc2)c1cccc2c1cccc2 # Smarts: Unknown # Reference code: PEZPUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 19, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.25367008 38.52359746 33.64080846 C 21.34914468 39.46006125 32.62180472 H 22.32108462 39.90197267 32.40273258 C 20.21751123 39.86013904 31.88212160 C 18.97947992 39.32474173 32.16092323 H 18.09865004 39.63801611 31.59859129 C 18.83027586 38.34743664 33.17724855 C 23.83336143 37.18781262 32.49921867 C 23.02359927 36.19614398 31.96509266 H 22.23779247 35.76702056 32.58661663 C 23.20853358 35.72502970 30.64915818 H 22.55737704 34.93956121 30.26575642 C 24.20975990 36.24451281 29.85872124 H 24.36375440 35.87687863 28.84317284 C 25.05128886 37.27541706 30.34802125 C 24.85899289 37.76744381 31.68379051 C 25.66820379 38.84603592 32.12886413 H 25.50637365 39.24920128 33.12774746 C 26.64105640 39.38878751 31.31645014 H 27.24933720 40.21782690 31.67825822 C 26.85111114 38.88148241 30.01399508 H 27.62581848 39.31502940 29.38155925 C 26.06806683 37.85097962 29.54200200 H 26.21257110 37.46566024 28.53137992 C 23.62298321 37.62417972 33.89014829 C 24.59928520 37.48311583 34.98614110 C 23.96343245 37.96303673 36.15301863 C 22.65133033 38.39179174 35.85168459 C 21.88675685 38.91723410 36.87845575 H 20.86778394 39.26785597 36.71189278 C 22.45201078 38.98334565 38.18212113 H 21.84526337 39.39317095 38.98982370 C 23.73690266 38.54383711 38.46353585 H 24.12533682 38.60955501 39.48072881 C 24.54813321 38.00725887 37.42247812 C 22.45788118 38.16218811 34.40800432 C 25.88991418 36.99747877 35.10152133 H 26.43532918 36.61098893 34.24004420 C 26.51379291 37.02124594 36.37967652 H 27.53237980 36.64247165 36.46625083 C 25.88024994 37.51005321 37.51237644 H 26.40162190 37.51306357 38.47051835 C 19.98236308 37.92712188 33.92517434 C 19.82177276 36.89853599 34.89079994 H 20.69589166 36.54834219 35.43830436 C 18.58606148 36.33786007 35.13512089 H 18.48659881 35.54791037 35.87964736 C 17.44730638 36.77603217 34.42162799 H 16.47432492 36.32907280 34.62569110 C 17.57167888 37.75568110 33.46106114 H 20.32963154 40.60383483 31.09326178 NAME = C10H9BrO2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H9BrO2/c11-9-5-3-8(4-6-9)10-2-1-7-12-13-10/h1-6,10H,7H2/t10-/m0/s1 # SMILES : Brc1ccc(cc1)[C@H]1OOCC=C1 # Smarts: Unknown # Reference code: WIXBOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.66435125 42.21115073 45.13142097 O 33.12369136 42.15067453 45.36948801 C 33.33175782 41.29313871 46.50826508 H 32.93510005 41.78836120 47.41467529 C 32.65518930 39.96235780 46.30004301 H 32.95537585 39.13922779 46.94963367 C 31.74770484 39.80433293 45.33418701 H 31.28933594 38.83503248 45.13205111 C 31.30636566 40.98056694 44.51597743 H 30.20614884 41.03407258 44.46576849 H 31.68984489 40.92981317 43.47899636 C 34.83660263 41.19084940 46.62389655 C 35.57370830 40.44757639 45.69346825 H 35.05454996 39.92953367 44.88699600 C 36.96085967 40.36387112 45.78505858 H 37.53159715 39.78663803 45.06020239 C 37.61182341 41.03001897 46.82415833 C 36.90267563 41.77880026 47.76082802 C 35.51418813 41.85782323 47.64821053 H 34.95127176 42.44969442 48.37107012 H 37.42529870 42.29547396 48.56336854 NAME = C16H12O5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3 # SMILES : COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1OC)O # Smarts: Unknown # Reference code: PHNQUN10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.47997900 27.14361981 38.52921059 C 13.07065157 30.71407447 33.34801160 C 14.69070126 28.49062313 38.35961451 C 13.77858053 28.27508708 36.09173092 C 13.39782561 28.82954659 34.89725083 C 13.51451116 30.22115394 34.67889117 C 14.02193681 31.06916195 35.67252553 C 14.43441970 30.51006794 36.92896428 C 14.30265355 29.08719455 37.12876931 H 13.67990403 27.20627355 36.27042565 H 12.99524566 28.22085757 34.08923260 H 15.32796166 25.30427658 38.69244763 O 14.52739961 33.37791247 36.17299967 O 12.75685266 32.53372643 31.87142783 C 13.18068668 32.18602622 33.09403794 C 13.66800014 33.01086781 34.05348001 C 14.10657014 32.53787575 35.36869614 C 14.97420154 31.27409749 37.99931939 C 12.81641659 33.91962047 31.52205596 H 13.76498073 34.08614004 33.91497792 H 12.43039368 33.98259641 30.50111558 H 12.18992374 34.52242672 32.19645477 H 13.85242393 34.28899823 31.55349594 C 15.34226666 30.67205194 39.18001182 C 15.19899192 29.28270926 39.38313549 C 15.66962436 26.34127482 38.60813683 H 16.27458984 26.60156692 39.48763574 H 16.27322300 26.45689980 37.69434045 O 15.53735092 28.68715735 40.56636184 H 15.85498249 29.37308412 41.17528253 H 15.08814911 32.34479783 37.87243418 H 15.74849526 31.28136295 39.99173300 NAME = C23H25N3S:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C23H25N3S/c1-4-18-20-15-19(16-11-7-5-8-12-16)26-22(27)24(17-13-9-6-10-14-17)21(25(20)26)23(18,2)3/h5-14,19,21H,4,15H2,1-3H3/t19-,21-/m1/s1 # SMILES : CC[C]1[C]2C[C@@H](N3N2[C@H](C1(C)C)N(C3=S)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: PIBSAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 18.53696244 22.88963138 16.14704385 C 19.68854308 23.44147402 17.20144456 N 20.72393915 22.74547662 17.79042568 C 21.00307757 19.29538838 19.15112841 H 21.05870572 18.80297161 20.12179290 C 20.81047406 21.32704555 17.85020744 C 20.84719872 20.57283810 16.67224010 H 20.78929473 21.08110411 15.71307648 C 20.88328124 20.68349933 19.09103556 H 20.83710332 21.26182540 20.01270840 H 21.38129636 23.35375097 19.71911336 C 23.73936014 22.47536595 17.83846186 H 24.81485751 22.64407230 17.69207483 H 23.63277902 21.66392901 18.56996210 H 23.31623414 22.12998825 16.88795856 C 21.03696406 18.54120962 17.97777525 H 21.12647132 17.45638231 18.02643145 C 20.95343935 19.18526958 16.74180263 H 20.97829876 18.60430928 15.82010651 N 19.72798647 24.74382452 17.70337768 N 21.00998478 24.94421634 18.35423595 C 23.77798465 24.24952345 19.61782981 H 24.82510224 24.50425021 19.40635738 H 23.28967556 25.14190265 20.03079066 C 20.99962792 26.43843711 16.54391364 H 21.08309274 27.46767160 16.91876799 H 21.23794708 26.44403073 15.47676441 C 19.53648678 25.89681187 16.80450373 H 19.09693080 25.48900529 15.88367622 C 21.53959098 23.61990145 18.66229185 C 17.92984249 27.79898818 16.49709996 H 18.02727274 27.65234113 15.41975478 C 18.61551458 26.95045906 17.37372780 C 24.25104180 25.17902040 16.43180616 H 24.49416980 24.29384986 15.81941741 H 25.12079281 25.29851653 17.10336425 C 21.85060812 25.48333499 17.31852059 C 23.04665172 24.87552595 17.26970931 C 16.96804121 28.99605824 18.36394655 H 16.32508298 29.78715613 18.74956877 C 17.11241607 28.81782281 16.98717418 H 16.57809132 29.46573401 16.29212403 C 23.07123822 23.76369966 18.33298617 C 17.64335320 28.14770146 19.24358139 C 18.46353669 27.13162407 18.75251767 H 18.98629812 26.46633518 19.43893965 C 24.15921050 26.40464195 15.52178163 H 23.40468507 26.27267288 14.73588025 H 23.90302364 27.31016898 16.08812465 H 23.77790659 23.46386650 20.38756907 H 25.12078595 26.58326316 15.02330572 NAME = C12H12N4O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H12N4O2/c1-18-11-6-9(2-3-10(11)17)7-15-16-12-8-13-4-5-14-12/h2-8,17H,1H3,(H,14,16)/b15-7+ # SMILES : COc1cc(/C=N/Nc2cnccn2)ccc1O # Smarts: Unknown # Reference code: PIFGIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 82.18859500 97.58058438 77.91610531 N 83.73695773 96.87887267 79.45463442 C 80.97744755 98.08334679 77.65525776 H 80.72919350 98.23529640 76.60209736 C 80.06830040 98.40165237 78.66215156 H 79.08406070 98.81122710 78.43083489 C 81.56822841 97.71698164 80.24175569 C 82.48516725 97.39686138 79.21190468 H 81.83070237 97.55929009 81.28755309 O 87.79107391 94.93097819 85.75157689 H 88.67938006 94.58560900 85.54445331 O 89.15138873 94.50054997 83.52187109 C 89.92993025 94.24883344 82.35570503 H 89.44248091 93.50794253 81.70303418 H 90.88383763 93.84803188 82.71155801 H 84.31281681 96.68826554 78.62804401 N 84.18641444 96.63596591 80.69750636 H 85.99565734 95.94799987 79.92591840 C 85.37881453 96.15061450 80.81956575 C 85.97297932 95.84638888 82.10912125 C 85.29599832 96.05536157 83.32274848 H 84.28623244 96.46075853 83.30323854 C 85.90368103 95.74972151 84.53478026 H 85.38656662 95.90831438 85.48036679 C 87.19746137 95.22988850 84.56315932 C 87.88810258 95.01534878 83.35195584 C 87.28206308 95.32027320 82.13971171 H 87.81008573 95.15701199 81.20084276 H 90.11096212 95.17565397 81.78936155 NAME = C24H32O6:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C24H32O6/c1-2-6-22-18-28-14-10-26-12-16-30-20-24-8-4-3-7-23(24)19-29-15-11-25-9-13-27-17-21(22)5-1/h1-8H,9-20H2 # SMILES : O1CCOCc2ccccc2COCCOCCOCc2c(COCC1)cccc2 # Smarts: Unknown # Reference code: PIGHIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.25556390 32.14752851 40.93614854 C 17.21999642 32.38011769 42.34603184 C 18.55706582 32.01477785 42.93253893 C 19.60479989 33.98333813 41.73956326 C 20.13187755 33.63821627 37.41380465 C 18.79251193 32.94192588 37.48027105 O 18.01425633 33.49461757 38.53314732 C 16.77223698 32.82966463 38.72211790 H 15.31590514 32.61766087 40.29618750 H 16.42799321 34.00678791 40.49527650 H 16.41774185 31.78196880 42.81532460 H 16.98793128 33.44603066 42.53712555 H 19.28742645 33.68779061 40.72355828 H 18.81067110 34.65634611 42.12889201 H 20.54138718 33.75979127 38.43432799 H 20.83920411 33.00046896 36.84642345 H 18.95794258 31.86335697 37.66551215 H 18.27719965 33.04705628 36.50634237 H 16.86641959 31.75778718 38.46928177 H 15.98978841 33.26621780 38.07232985 C 18.66818315 30.90220445 43.77003621 H 17.77268022 30.31959808 43.99333562 C 20.93035432 39.05166918 34.14295466 C 19.79436574 38.30345787 34.44477831 H 20.86231184 39.92330601 33.49220370 H 18.82640951 38.58507573 34.02936861 C 19.89034204 37.18799170 35.27947960 C 21.11815293 36.80617872 35.82581465 O 19.99032307 34.89371464 36.76731213 H 19.00802049 36.59530335 35.51282159 C 20.93724568 32.39200830 43.17847801 C 19.70943480 32.77382128 42.63214296 O 20.83726466 34.68628536 41.69064547 H 21.81956724 32.98469666 42.94513603 C 19.89723339 30.52833083 44.31500296 C 21.03322197 31.27654214 44.01317931 H 19.96527587 29.65669401 44.96575392 H 22.00117821 30.99492428 44.42858901 C 22.15940457 38.67779556 34.68792140 H 23.05490750 39.26040193 34.46462200 C 24.46140980 36.63094244 38.28274533 O 23.57202383 37.43247149 37.52180906 C 23.60759131 37.19988231 36.11192576 C 22.27052190 37.56522216 35.52541868 C 21.22278784 35.59666187 36.71839434 C 20.69571019 35.94178373 41.04415295 C 22.03507581 36.63807411 40.97768655 O 22.81333141 36.08538242 39.92481028 C 24.05535076 36.75033536 39.73583969 H 25.51168259 36.96233912 38.16177009 H 24.39959452 35.57321208 37.96268109 H 24.40984587 37.79803121 35.64263300 H 23.83965645 36.13396935 35.92083204 H 21.54016128 35.89220939 37.73439932 H 22.01691663 34.92365389 36.32906558 H 20.28620055 35.82020872 40.02362961 H 19.98838363 36.57953104 41.61153414 H 21.86964516 37.71664302 40.79244544 H 22.55038809 36.53294372 41.95161523 H 23.96116815 37.82221280 39.98867583 H 24.83779933 36.31378218 40.38562774 NAME = C22H30N2O3:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C22H30N2O3/c1-5-17(14(2)19(25)15-9-7-6-8-10-15)23-24-20(26)27-18-13-16-11-12-22(18,24)21(16,3)4/h6-10,14,16,18-19,25H,5,11-13H2,1-4H3/b23-17-/t14-,16+,18+,19+,22+/m0/s1 # SMILES : CC/C(=N/N1C(=O)O[C@H]2[C@]31CC[C@@H](C3(C)C)C2)/[C@@H]([C@H](c1ccccc1)O)C # Smarts: Unknown # Reference code: PIGVUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.35869737 24.25418193 23.93250497 H 25.16426460 25.40965878 26.03354836 H 25.13464390 23.84654295 26.84558089 C 26.39029029 21.33668714 20.33219528 H 25.58249691 21.33908328 21.07600195 H 26.48923189 20.32338724 19.92686886 H 26.09078213 22.00020927 19.51134683 C 28.08557358 19.64387924 22.32430242 H 28.92086789 19.36319753 21.66293828 H 27.19871081 19.22817659 21.81981680 C 28.24931360 19.02360685 23.70769374 H 28.32863496 17.93175480 23.62269386 H 27.39542882 19.25476463 24.35743418 H 29.15007175 19.39656484 24.21059114 O 29.03015269 25.15982541 23.66691478 O 30.06022315 23.59157574 22.37701697 O 28.99542538 20.43757759 19.46491278 H 29.79354293 20.39582673 18.91607621 N 28.02135287 23.14656318 23.44788290 N 28.08564212 21.74067738 23.42648726 C 25.85615068 23.72622053 24.75621192 C 25.70069262 24.45651122 26.13170816 C 27.16409470 24.67930514 26.61762406 C 27.77940023 25.83075654 25.78702530 H 27.18894702 26.75398756 25.83894366 H 28.80055895 26.07280750 26.10452088 C 27.76767200 25.22204074 24.37419231 H 27.05680552 25.72775723 23.70290998 C 27.37847570 23.74838078 24.59552759 C 27.89335774 23.42452517 26.05564746 C 27.38461663 22.09855537 26.64333811 H 27.68310021 22.02912187 27.69946484 H 27.83110233 21.25408425 26.10576654 H 26.29677131 21.97812963 26.60405009 C 29.41982284 23.42089412 26.21903520 H 29.92442817 24.31044138 25.83090015 H 29.84852925 22.55037024 25.70401724 H 29.67451133 23.32813735 27.28442923 C 29.13029542 23.91574525 23.08311303 C 27.97995924 21.14729899 22.28521699 C 27.70137849 21.83873181 20.96154104 H 27.57254912 22.90338401 21.19569915 C 28.90701933 21.77661556 19.98177088 H 29.80478945 22.01491726 20.57277277 C 28.77783433 22.81607136 18.88020923 C 29.24745128 24.11810294 19.10362515 H 29.72505755 24.35630488 20.05561751 C 29.11522513 25.09646023 18.11860858 H 29.49013980 26.10330332 18.30440326 C 28.51696895 24.78697569 16.89486093 H 28.41772722 25.55099667 16.12366998 C 28.05624663 23.49042551 16.66190796 H 27.59353938 23.23861045 15.70715200 C 28.18612178 22.51066391 17.64803604 H 27.83190206 21.49641052 17.46405934 H 27.24633031 24.82299080 27.70249163 NAME = C27H37NO2:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C27H37NO2/c29-26(20-6-16-4-17(8-20)9-21(26)7-16)14-24-2-1-3-25(28-24)15-27(30)22-10-18-5-19(12-22)13-23(27)11-18/h1-3,16-23,29-30H,4-15H2/t16-,17+,18-,19+,20-,21+,22-,23+,26-,27- # SMILES : O[C@]1(Cc2cccc(n2)C[C@]2(O)[C@@H]3C[C@@H]4C[C@H]2C[C@H](C3)C4)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 # Smarts: Unknown # Reference code: PIJJEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.99564916 47.45275619 52.73990302 H 46.21741019 47.55485456 49.48707015 H 45.15326828 47.20044019 51.59669469 H 46.71125206 46.69659066 53.48866194 H 47.62851758 46.93359321 52.00454929 H 44.57321572 47.89736355 53.92434093 H 44.98930621 50.22817122 49.84333151 H 43.91096527 49.03799713 52.74191757 O 50.02188800 51.44873774 50.17552512 O 44.80183829 49.55372646 50.51760086 N 48.16710555 50.08622028 48.66510649 C 48.37292955 51.01365003 47.70850703 C 47.44654519 51.22118774 46.68026256 C 46.29581949 50.43897335 46.64174044 C 46.08508205 49.49075196 47.64025928 C 47.04114366 49.34842813 48.65708944 C 46.82533590 48.41106442 49.81159153 C 49.62531999 51.84173890 47.83036802 C 46.06731509 49.06711293 51.00953437 C 47.77951693 48.59479603 53.41211575 C 48.14924113 49.64819636 52.35380434 C 46.86821146 50.20376741 51.70102269 C 44.84486379 48.66211441 53.17906575 C 45.62312983 49.80641670 53.85438955 C 45.99899486 50.85643827 52.79362835 C 46.90409545 49.24628640 54.49766220 C 49.78704044 52.49958095 49.22900024 C 51.02226556 53.43235946 49.27990393 C 50.84491808 54.65374745 48.35795380 C 49.60605420 55.45922752 48.78799024 C 48.36225818 54.55582368 48.71176739 C 48.54232480 53.34241244 49.64407585 C 49.97736367 54.73604666 51.16839233 C 48.72981616 53.83762868 51.08933489 C 49.79416320 55.94729302 50.23623287 H 49.40747493 50.72171816 49.91350189 H 47.63341771 51.98399483 45.92519099 H 45.56497101 50.57003617 45.84329082 H 45.19536147 48.86238302 47.64180580 H 47.80077572 48.03184662 50.13476462 H 49.63715420 52.58817831 47.02789169 H 50.50758163 51.19781914 47.68760191 H 48.69829056 48.19248668 53.86630325 H 48.82390339 49.21449302 51.60221396 H 48.70703220 50.47805948 52.81325528 H 47.14043021 50.96024846 50.94957279 H 44.99259040 50.27299442 54.62728416 H 45.09175174 51.29139070 52.35261296 H 46.56426234 51.68205821 53.25452123 H 46.64768561 48.50624420 55.27316658 H 47.46306805 50.05348016 54.99794558 H 50.75846803 54.35268334 47.30262994 H 49.47660747 56.32382112 48.11808525 H 48.18311567 54.23524348 47.67347051 H 47.46654947 55.11996536 49.01811789 H 47.64716836 52.70253761 49.59212626 H 50.11626597 55.08338431 52.20414537 H 48.83491307 52.97860640 51.76535406 H 47.83481102 54.39790480 51.40489618 H 50.67121708 56.61184277 50.29840646 H 48.92054695 56.54113494 50.55110898 C 51.21218251 53.92743495 50.72810094 H 51.90201510 52.84507638 48.97185613 H 51.74562955 55.28490575 48.42181584 H 51.36777231 53.07086932 51.39650785 H 52.11572392 54.55588674 50.78189592 NAME = C22H34O8:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C22H34O8/c23-19-11-7-3-1-5-9-17(21(25)29-15-13-27-19)18-10-6-2-4-8-12-20(24)28-14-16-30-22(18)26/h17-18H,1-16H2/t17-,18+ # SMILES : O=C1CCCCCC[C@@H](C(=O)OCCO1)[C@@H]1CCCCCCC(=O)OCCOC1=O # Smarts: Unknown # Reference code: PIJQOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.90858164 37.25679885 17.52849835 H 39.99339140 35.38500646 19.00549463 C 42.62064802 31.09042987 25.09953493 O 40.77094035 31.84684107 17.72097053 C 43.70168332 30.03350707 25.19610527 O 42.78048225 32.66058354 17.02602369 C 44.52179177 29.84732920 23.91233630 O 43.10876526 32.23518657 24.53867132 C 43.68858286 29.33972754 22.72932309 C 44.43136959 29.40164151 21.38563517 C 44.57043480 30.82081218 20.81250059 C 43.26549041 31.36372668 20.22022745 C 43.31770253 32.86386432 19.87165368 C 41.75691516 32.52549385 17.91710587 C 42.64392015 31.99185874 15.75394522 C 43.17413711 32.90187429 14.67418442 H 43.20277532 29.10322649 25.49659603 H 44.36709875 30.32650594 26.02404978 H 45.00093055 30.80333338 23.65937629 H 42.75473555 29.92188216 22.65961366 H 43.37365900 28.30379822 22.93003472 H 43.91141041 28.76642267 20.65050471 H 44.93651721 31.49954015 21.59935401 H 42.42781467 31.19867976 20.91364571 H 43.02304992 30.79616685 19.30812478 H 44.17235953 33.05934784 19.20900959 H 43.23876809 31.06670806 15.78506006 H 41.59073445 31.72917115 15.59404584 H 43.26853734 32.34575872 13.72875830 H 41.18191541 32.90317103 24.10909253 H 45.33783536 29.13677358 24.11601186 H 45.43286810 28.95907988 21.51008398 H 45.34805529 30.83087284 20.03308872 O 41.47379800 30.96556430 25.47484845 O 43.86765007 35.25031257 13.56373340 C 42.72079971 35.12544548 13.93904434 O 44.57050695 34.36903678 21.31761108 C 41.63976442 36.18236874 13.84247732 O 42.56096648 33.55529326 22.01256075 C 40.81965713 36.36854720 15.12624697 O 42.23268453 33.98069028 14.49991308 C 41.65286673 36.87614809 16.30925992 C 40.91007949 36.81423585 17.65294767 C 40.77101215 35.39506561 18.22608300 C 42.07595587 34.85215027 18.81835692 C 42.02374393 33.35201246 19.16692984 C 43.58453112 33.69038580 21.12147576 C 42.69753031 34.22401819 23.28463889 C 42.16731361 33.31400367 24.36440076 H 42.13867143 37.11264941 13.54198520 H 40.97434796 35.88936889 13.01453394 H 40.34051762 35.41254345 15.37920713 H 42.58671307 36.29399196 16.37896989 H 41.96779241 37.91207681 16.10854805 H 41.43003930 37.44945434 18.38807800 H 40.40492918 34.71633760 17.43922989 H 42.91363215 35.01719769 18.12493943 H 42.31839570 35.41970938 19.73046018 H 41.16908671 33.15652808 19.82957340 H 42.10268296 35.14916929 23.25352436 H 43.75071626 34.48670530 23.44453726 H 42.07291528 33.87011961 25.30982681 H 44.15953461 33.31270789 14.92949382 NAME = C26H32O4:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C26H32O4/c1-7-11-19-22-20(30-18(4)17(3)27)12-9-15-25(22,5)23-21(29-6)13-10-16-26(23,14-8-2)24(19)28/h1-2,10,16,18-20,22H,9,11-15H2,3-6H3/t18-,19+,20-,22-,25-,26+/m1/s1 # SMILES : C#CC[C@H]1[C@@H]2[C@@H](CCC[C@@]2(C)C2=C(OC)CC=C[C@@]2(C1=O)CC#C)O[C@@H](C(=O)C)C # Smarts: Unknown # Reference code: PIJTEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.10465704 36.59823055 36.79444858 C 23.16275598 37.68604860 38.41626880 H 22.19970941 37.94943166 38.88753010 H 23.47742734 38.58822862 37.86098697 H 23.04754140 39.87515327 39.93077839 O 24.72926507 33.03854634 38.03586174 C 26.23621057 33.63409245 39.79110144 H 25.60519676 33.23041332 40.60004504 C 27.16750506 32.46429170 39.37193977 H 27.60731820 32.00552940 40.26890489 H 26.53678895 31.69788079 38.89824700 C 28.23089252 32.85114976 38.45655405 C 29.11082591 33.20101605 37.70155765 H 29.88887000 33.48905561 37.02687692 C 28.26660984 32.96372959 43.17960659 H 29.15521037 32.71801910 42.57208313 C 28.79030912 33.60082498 44.48112782 C 27.50776275 31.68149908 43.52631740 H 27.19485414 31.17355969 42.60519443 H 26.60704968 31.90999295 44.11120440 H 28.14329208 31.00131563 44.10688367 O 29.90278162 33.31701439 44.89115142 O 27.38689727 33.81409196 42.44758454 O 24.02458141 38.14387428 40.64152725 C 25.04377496 35.42361259 38.26310685 C 23.79863061 35.51998661 37.42092467 H 23.63656039 34.69195339 36.73168410 C 24.14487283 37.36036673 39.50634719 C 25.01737788 36.32628455 39.49488982 C 25.93306010 36.01082060 40.69827402 C 26.94460105 34.88624285 40.31129274 H 27.55518288 35.29509557 39.49111755 C 25.27075820 33.94224243 38.64716235 C 26.79328481 37.24895505 41.07879907 H 27.32734432 37.58340543 40.17407452 H 26.13661037 38.06953897 41.38040372 C 27.79716737 36.96532075 42.19928509 H 28.37799786 37.87527360 42.41062919 H 27.25383151 36.73075532 43.12723550 C 28.74173269 35.82190303 41.83742081 H 29.42595957 35.57827671 42.66397875 H 29.38821479 36.13558550 41.00084755 C 28.00483819 34.55905749 41.37944802 H 28.75092040 33.89622144 40.90560034 C 26.25476919 35.75695997 37.26764854 H 27.19960847 35.32193269 37.62402699 H 26.03470592 35.24762785 36.31720724 C 26.43359530 37.17675893 37.04240195 C 26.58788082 38.36655555 36.88084210 H 26.73400734 39.41306491 36.71890748 C 23.97074340 39.55706882 40.43872879 H 24.84274984 39.90655586 39.86254032 H 23.99385629 40.00505387 41.43811268 C 25.02627547 35.58944717 41.88374146 H 24.36256457 34.76225143 41.60014513 H 24.38982378 36.43089326 42.17636293 H 25.60869595 35.25991659 42.74973355 C 27.86364660 34.53128720 45.23055930 H 27.96247313 35.54516646 44.81686901 H 28.15072142 34.55936322 46.28650754 H 26.80998299 34.24910616 45.11483373 NAME = C20H32:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C20H32/c1-17(2)13-7-9-19(5,11-13)15(17)16-18(3,4)14-8-10-20(16,6)12-14/h13-14H,7-12H2,1-6H3/b16-15-/t13-,14-,19+,20+/m0/s1 # SMILES : C[C@@]12CC[C@@H](C1)C([C]2[C]1[C@]2(C)CC[C@H](C1(C)C)C2)(C)C # Smarts: Unknown # Reference code: PIKDUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 9, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.58827884 27.23117722 32.58606122 C 18.73667568 28.00619174 33.32108379 C 18.90311768 26.64622523 30.56189214 H 19.03514353 26.77478707 29.47591489 H 18.68646000 25.59128282 30.74786291 C 18.60113541 28.91026087 31.12975164 H 19.00621454 29.15079469 30.13589956 H 18.02899261 29.77437583 31.48470664 C 16.56781779 27.82685025 30.17253441 H 15.92163731 26.96559126 30.00041124 H 15.93931308 28.62676028 30.58897394 H 16.92190403 28.16935620 29.18852884 H 19.08745889 27.18285001 35.32649524 C 18.27860167 29.33388353 33.98618748 H 17.96248494 29.17785815 35.02094181 H 19.11279037 30.05130320 34.00418616 H 17.43957344 29.80425915 33.46227107 C 15.74205106 25.40678274 32.27936716 C 16.71267876 26.32323067 33.09535727 C 16.31334578 26.07769472 34.59200129 C 14.93770997 25.36239740 34.39870752 H 14.56183425 24.96700688 35.35201091 C 13.91738194 26.25282357 33.65235812 H 13.86964929 27.27411263 34.04911674 H 12.90843522 25.82928795 33.74922449 C 14.40900177 26.20906324 32.17422857 H 13.69640349 25.66993495 31.53013562 H 14.54665001 27.20848793 31.75392154 C 15.28805074 24.35240891 33.32306224 H 14.42329445 23.78647570 32.94678714 H 16.07186531 23.63797808 33.59741167 C 16.23142523 24.66677234 31.03486481 H 16.53641182 25.28759338 30.19194355 H 17.08715390 24.02740363 31.29412885 H 15.42718988 24.00604085 30.67766714 C 17.24612326 25.08600015 35.34126700 H 18.07491482 25.60417678 35.83071691 H 16.68113880 24.55992306 36.12542696 H 17.68578812 24.33287535 34.67853337 C 16.12311509 27.32181020 35.47161840 H 17.06915477 27.68431485 35.88427291 H 15.65197928 28.15083725 34.93156076 H 15.48242939 27.06638163 36.32936833 C 19.63896548 28.38615275 32.10336138 H 20.43625255 29.07891986 32.40472951 C 20.15490083 27.13927648 31.34833665 H 20.96742992 27.42360073 30.66590325 H 20.56014050 26.37072339 32.01755343 C 19.56476969 27.21349170 34.34267606 H 19.74790852 26.18073590 34.02518495 H 20.53975857 27.70525317 34.48060833 NAME = C25H34N6P:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C25H34N6P/c1-29(2)32(30(3)4,31(5)6)28-27-26-25(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,32H,1-6H3 # SMILES : CN(P(N(C)C)(N(C)C)[N][N][N]C(c1ccccc1)(c1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: PIPHEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 51.02386175 59.55532934 44.43499901 H 51.50367462 58.86037950 46.00590410 C 50.80027482 61.50761007 46.29366533 H 51.03599335 62.49790398 46.69550825 H 50.02442573 61.61170238 45.51659295 N 54.58491254 60.61150006 45.63597820 N 52.00782495 60.89371238 45.74954944 C 54.67280706 59.66063006 46.75139440 H 53.70648078 59.55767863 47.25091989 H 54.98999118 58.67686097 46.36971323 H 55.39439604 59.99649538 47.51131256 C 55.88948884 60.93628244 45.06666665 H 56.55593511 61.42617129 45.79866299 H 56.37635694 60.00898907 44.72986421 H 52.54935458 61.04134258 43.13291949 C 51.81188362 59.55654211 45.20805009 H 52.74011322 59.18434055 44.76428910 C 53.53102107 61.03371143 50.15983433 C 52.21920948 60.67768970 49.80108195 H 51.49123514 61.46342463 49.60079083 C 51.83894307 59.34405437 49.69725500 H 50.81499793 59.09428875 49.41564995 C 52.76180336 58.32528583 49.96074820 H 52.46463295 57.27919636 49.88398281 C 54.05957974 58.66475970 50.33391117 H 54.78783740 57.88369240 50.55457758 C 54.43958519 60.00858700 50.43042632 H 55.46093841 60.25435748 50.71666411 P 53.39875233 61.80304562 45.64128425 N 53.47619945 62.61064492 44.18831226 N 53.44762712 63.00760280 46.73624612 N 53.66610080 62.42107943 47.94676003 N 53.63349685 63.22240438 48.91682520 H 55.78230932 61.59720564 44.20087152 C 54.13787634 63.90378324 44.04239041 H 54.29608791 64.33925782 45.03304355 H 55.10787219 63.80957506 43.52139810 H 53.49812979 64.58025287 43.45465443 C 53.15176723 61.93528261 42.94336112 H 52.56561493 62.60733688 42.29744161 H 54.05442817 61.62892990 42.38361219 C 53.89793237 62.52516588 50.22322101 C 53.03267230 63.25144745 51.26710122 C 52.79080580 64.62588407 51.13705479 H 53.18074251 65.14475743 50.26410981 C 52.05266744 65.31141279 52.10139438 H 51.87097144 66.37983102 51.97987925 C 52.52388620 62.58530325 52.38935854 H 52.70262927 61.51740198 52.51070763 C 55.39480314 62.72469828 50.54877928 C 55.83794982 62.98993640 51.85016281 H 55.11255006 63.10223534 52.65432728 C 57.19959706 63.11443419 52.13283147 H 57.51894397 63.32123392 53.15467011 C 58.14556245 62.98218007 51.11681821 H 59.20843707 63.08479624 51.33618186 C 57.71490696 62.72502101 49.81412006 H 58.44229119 62.62564217 49.00755926 C 56.35477197 62.60072755 49.53384260 H 56.03041740 62.40554033 48.51355057 C 51.54825001 64.63943926 53.21656752 H 50.97123366 65.17677649 53.96956886 C 51.78922933 63.27284251 53.35737931 H 51.40284064 62.73418630 54.22313642 NAME = C28H24N4O3:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C28H24N4O3/c1-18-28(27(35)32(30-18)21-15-9-4-10-16-21)24-23(22(29-28)17-19-11-5-2-6-12-19)25(33)31(26(24)34)20-13-7-3-8-14-20/h2-16,22-24,29H,17H2,1H3/t22-,23+,24-,28+/m1/s1 # SMILES : O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1[C@@H](Cc1ccccc1)N[C@]12C(=NN(C1=O)c1ccccc1)C # Smarts: Unknown # Reference code: PIVDAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.91906168 40.84387233 38.61209922 C 26.88259061 39.61248600 37.95667663 C 28.07914788 38.98383661 37.60641047 H 28.17008842 42.39887219 39.44297936 H 25.98966893 41.34438742 38.88522993 H 25.92739900 39.14607740 37.71549821 H 28.06269953 38.02455222 37.08873060 N 32.70848853 41.20331848 40.35769971 C 33.14661013 40.68588135 41.66330618 C 33.51686140 39.17916035 41.65625752 O 32.76709290 38.24507752 41.40029523 N 34.85831228 39.12944465 41.99162817 N 35.39997265 40.40538396 42.21084499 C 34.47453505 41.29192395 42.06648554 C 31.87008909 40.88695110 42.55786612 C 31.92844083 42.09788864 43.47578246 N 31.08111911 43.07946961 42.93926987 C 30.37235354 42.63717197 41.80267305 O 29.58839267 43.32626129 41.18472237 C 30.72595509 41.16927698 41.56424794 C 31.30045124 40.80833435 40.17884909 C 35.71125407 38.00755515 42.11827085 C 35.25993961 36.71870865 41.79051274 C 36.12669299 35.63614982 41.93060788 C 37.43251851 35.81386386 42.38888824 C 37.87134234 37.09891858 42.71203743 C 37.02258413 38.19501824 42.58158798 C 34.77643048 42.74380539 42.16696370 C 30.68174337 41.44235697 38.92656715 C 29.34843585 40.82176190 38.57382963 C 29.29921884 39.58583931 37.91261065 H 33.30437413 40.86719541 39.59934316 H 31.71505065 39.99449894 43.17360550 H 29.82282287 40.57948918 41.77043319 H 31.19939096 39.71227864 40.08646863 H 34.24349377 36.57538720 41.43728109 H 35.76840860 34.63905441 41.67467254 H 38.10104883 34.96009521 42.49414598 H 37.35936214 39.19689781 42.83218375 H 34.23896523 43.29420100 41.38257509 H 34.45567261 43.13797350 43.14142602 H 35.85392124 42.91170851 42.06497841 H 31.38537606 41.26985167 38.09632700 H 30.59113283 42.52771657 39.05114400 H 30.22977121 39.08994829 37.62819054 O 32.57745154 42.21130444 44.49506416 H 38.88770516 37.25577795 43.07331833 H 28.79155827 44.05775516 43.87540446 H 32.95849000 44.94278098 43.27334876 C 30.89515471 44.37137450 43.52240747 C 31.97804167 45.24474964 43.63526020 C 31.79053466 46.50015816 44.21114552 C 30.52699908 46.88445559 44.66225257 C 29.44768965 46.00781385 44.53959198 C 29.62808984 44.74743249 43.97299722 H 32.63602452 47.18107803 44.30332404 H 30.38305066 47.86774906 45.10903542 H 28.45911249 46.30353401 44.88920868 NAME = C13H9Cl2NO2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H9Cl2NO2/c14-8-4-2-5-9(15)11(8)12-7-3-1-6-10(17)13(7)18-16-12/h2,4-5H,1,3,6H2 # SMILES : Clc1cccc(c1c1noc2c1CCCC2=O)Cl # Smarts: Unknown # Reference code: PIWGIL10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.94721783 46.35457866 26.91049878 H 34.43186749 46.97779843 28.30453483 H 35.35748575 46.57201562 26.02278218 C 36.19978342 46.28844350 29.31790738 H 35.80674776 46.45182865 30.31888354 Cl 37.85802437 45.55649221 25.17565327 O 43.24566950 42.61305709 27.17982215 O 41.57237863 44.97051462 27.56260074 N 40.46580943 45.79518176 27.73707462 C 41.13858638 43.69360695 27.44767477 C 42.03131558 42.53846403 27.27366196 C 41.26009158 41.21675980 27.26528528 C 39.83198035 41.31743929 26.70456852 C 38.98495763 42.37876941 27.42882871 C 39.77067770 43.64036617 27.53809047 C 39.40359346 45.00154261 27.72577506 C 38.04453514 45.55697912 27.88738655 C 37.23759621 45.84544195 26.77353802 H 41.23116780 40.86830163 28.31364636 H 41.86502154 40.48813129 26.71092094 H 39.34072990 40.33664315 26.76569928 H 39.88392461 41.57769445 25.63586448 H 38.70893316 42.02847183 28.43858439 H 38.04003721 42.55646900 26.89593112 Cl 38.41557178 45.39393972 30.57562590 C 37.48775034 45.77879551 29.15868394 NAME = C25H32O4Si:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C25H32O4Si/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)27-18-19-14-15-22(28-19)23-16-17-24(26)29-23/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23-/m0/s1 # SMILES : CC([Si](c1ccccc1)(c1ccccc1)OC[C@@H]1CC[C@H](O1)[C@@H]1CCC(=O)O1)(C)C # Smarts: Unknown # Reference code: PIZBAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.90730265 31.05172788 29.29523763 O 13.10340464 32.82919073 26.51655022 C 12.27396816 32.76988970 27.39012319 C 10.92082042 32.07096810 27.37922815 H 10.22628470 32.69978892 26.80111061 C 10.54100774 31.99167218 28.85634171 H 9.46385102 32.05477552 29.04646320 C 11.30146224 33.18009222 29.46902214 H 10.70887079 34.10984541 29.43679329 H 9.82055132 33.34086634 31.71305264 H 12.49799265 32.10156144 30.86791726 H 10.33122281 31.64579022 31.90899144 C 15.78565528 30.44923147 32.41069400 C 17.15450857 30.00636201 31.86132461 H 17.96152011 30.16260746 32.59051442 H 17.42030151 30.54163021 30.93865256 H 17.13603250 28.92906682 31.62654159 C 15.48890202 29.70031681 33.72543757 H 14.52142531 29.99804388 34.15406348 H 16.26148886 29.88012308 34.48513522 H 15.45045677 28.61395522 33.53905791 C 14.69219657 30.10221982 31.38426863 H 13.69927658 30.43000875 31.72203617 H 14.64940797 29.00919944 31.24167633 H 14.88716741 30.54897843 30.40027092 Si 15.83343978 32.32927091 32.78367988 O 12.45326788 33.38013741 28.60115711 O 12.44145179 34.12865911 31.35237690 O 14.26304520 32.70114621 33.23127682 C 11.78610959 32.95050945 30.88558801 C 10.68215318 32.68522661 31.91365148 C 11.38218287 33.07484067 33.22217320 H 11.93355898 32.21668151 33.62766026 H 10.68494610 33.43005668 33.98976606 C 12.37859984 34.17314338 32.79452447 H 12.01173227 35.17915529 33.06269042 C 13.77309103 34.02688666 33.39422127 H 14.43815751 34.75996051 32.90862376 H 13.72360269 34.27718053 34.47006123 C 16.32964232 33.39790553 31.31345358 C 15.56533854 33.34822296 30.13213363 H 14.68897093 32.70645286 30.07212630 C 15.88053278 34.13263149 29.02381011 H 15.26193808 34.07024358 28.12851457 C 16.97540748 34.99720814 29.07624405 H 17.22730027 35.61282862 28.21217696 C 17.73731185 35.08110104 30.24271987 H 18.58330977 35.76742520 30.29545832 C 17.41462081 34.29256403 31.34869781 H 18.01260349 34.38857578 32.25527325 C 16.97799108 32.63036035 34.25513656 C 16.42924646 32.86106202 35.52900686 H 15.34559171 32.89954135 35.64802551 C 17.24144948 33.02632584 36.65219686 H 16.78981991 33.20582335 37.62850261 C 18.62961329 32.95723814 36.52650227 C 19.19772182 32.71815279 35.27385709 C 18.38002498 32.55656663 34.15455067 H 18.84907544 32.36767206 33.18757215 H 19.26679770 33.08566911 37.40175964 H 20.28138551 32.65723550 35.16821309 NAME = C25H30N2O6S:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C25H30N2O6S/c1-16-5-8-18(9-6-16)34(30,31)27-14-13-24-19-15-17(32-3)7-10-20(19)26(2)25(24,27)12-11-21(28)22(24)23(29)33-4/h5-10,15,21-22,28H,11-14H2,1-4H3/t21-,22+,24+,25+/m0/s1 # SMILES : COC(=O)[C@H]1[C@@H](O)CC[C@@]23[C@]1(CCN3S(=O)(=O)c1ccc(cc1)C)c1cc(OC)ccc1N2C # Smarts: Unknown # Reference code: PIZPIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.08139775 57.35278464 46.59358077 H 46.12709947 57.17093096 46.07826714 H 46.95662527 57.07609112 47.64397329 H 51.40062866 52.13678152 42.39564449 O 50.36367341 52.77978000 47.63031339 O 49.64948927 52.58464292 43.45757250 O 51.20996538 52.19012189 45.04697583 C 49.36656657 53.69311560 45.54083516 H 48.37267538 53.77155954 45.07884180 C 48.31651725 54.00342155 47.80002086 H 47.32865787 54.13684798 47.33489334 H 48.15776162 53.53481731 48.78122562 C 49.15032913 53.06227332 46.93968730 H 48.58237023 52.12405604 46.78037319 C 50.18581235 52.75351376 44.68198054 C 50.39453344 51.73218135 42.56030881 H 50.47733863 50.71910527 42.97164590 H 49.82431048 51.72862617 41.62816781 H 50.95938606 52.36807577 46.97096433 O 49.80621519 56.38180701 40.71658172 C 49.95071806 55.78445112 42.98379324 H 50.82176197 55.19128804 42.70534625 C 49.27734225 56.50572248 41.98031304 C 48.15961048 57.27848284 42.30661158 H 47.63657234 57.84785725 41.54150053 C 49.18379806 57.11718857 39.67298747 H 48.13455534 56.81039326 39.52740861 H 49.21883993 58.20267464 39.86306258 H 49.75345407 56.89193131 38.76552148 S 50.44728892 58.34474674 47.89209431 O 49.11367058 58.50140211 48.44073549 O 51.12814599 59.45042519 47.24820323 N 48.10585617 56.53560733 45.98165866 N 50.39120779 57.10828053 46.80149101 C 49.30559068 56.05139373 46.65246633 C 51.63452015 56.76693696 46.08234169 H 51.72631059 57.37333096 45.16959059 H 52.51626934 56.95340811 46.70980169 C 51.47388530 55.28243040 45.77230706 H 52.06816286 54.97819623 44.90213407 H 51.78686803 54.66938740 46.62647805 C 49.96831174 55.14304864 45.53811079 C 49.48849625 55.85192128 44.28231343 C 47.70115766 57.35577909 43.63263220 C 48.36985204 56.63414657 44.61647544 C 49.02621441 55.34151507 47.97680211 H 49.98842531 55.16273423 48.47191605 H 48.45425106 56.00578545 48.63581662 H 47.31132403 58.43001555 46.55777661 C 51.51870491 57.79119265 49.21255424 C 52.89470480 58.01958658 49.13105432 H 53.29642824 58.59798226 48.30076924 C 53.73268942 57.53862982 50.13676410 H 54.80598754 57.72228976 50.06936258 C 53.22121621 56.83946678 51.23679694 C 51.83219561 56.64982098 51.31262783 H 51.40747855 56.13227286 52.17429996 C 50.98376549 57.11653696 50.31441304 H 49.90691996 56.98292408 50.39551731 C 54.12888066 56.30319768 52.31021666 H 54.20587678 55.20743924 52.24670280 H 55.14227015 56.71305759 52.22313000 H 53.74870220 56.54130967 53.31291731 NAME = C24H24N2O4(2):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C24H24N2O4/c1-23(2)21(27)17(19(25(23)29)15-11-7-5-8-12-15)18-20(16-13-9-6-10-14-16)26(30)24(3,4)22(18)28/h5-14,29-30H,1-4H3 # SMILES : O=C1C(=C(N(C1(C)C)O)c1ccccc1)C1=C(c2ccccc2)N(C(C1=O)(C)C)O # Smarts: Unknown # Reference code: POCGIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.30794350 36.14447455 44.97455706 C 35.77994590 36.80840496 40.69145389 C 35.04649182 37.89037980 41.20080860 H 35.24458488 38.24268536 42.21232841 C 34.07616674 38.51522598 40.42127032 C 33.82021842 38.06314433 39.12572105 H 33.05634788 38.54761310 38.51782963 C 34.54256920 36.98302816 38.61315795 H 34.33617878 36.61639658 37.60778186 C 35.51839897 36.36239783 39.38708398 H 36.05691992 35.49860301 38.99876932 C 35.43577819 35.77868840 43.64762841 O 33.89437056 34.64255586 42.16141372 C 34.17032385 35.19512815 43.21944954 C 33.17471373 35.35723009 44.39468902 C 32.46041723 34.04637943 44.70984634 H 31.92466051 33.69846193 43.81803842 H 33.18135472 33.27309790 45.00216299 H 31.73642637 34.18263031 45.52500736 C 32.19762666 36.48412026 44.03432644 H 32.72839399 37.42388657 43.83489631 H 31.47668043 36.65554073 44.84231185 H 31.65935954 36.19387329 43.12355218 O 33.52598094 36.66896287 46.44585027 H 33.39767070 36.12164920 47.23809834 H 33.51750439 39.35840609 40.82726193 O 38.56223352 36.66896287 40.06149413 H 38.69054376 36.12164920 39.26924606 N 38.00104161 35.74771397 41.00287570 C 36.78027096 36.14447455 41.53278734 C 36.30826856 36.80840496 45.81589051 C 37.04172264 37.89037980 45.30653580 H 36.84362958 38.24268536 44.29501599 C 38.01204773 38.51522598 46.08607408 C 36.65243627 35.77868840 42.85971599 O 38.19384391 34.64255586 44.34593068 C 37.91789061 35.19512815 43.28789486 C 38.91350074 35.35723009 42.11265538 C 39.62779723 34.04637943 41.79749806 H 40.16355396 33.69846193 42.68930598 H 38.90685975 33.27309790 41.50518140 H 40.35178810 34.18263032 40.98233704 C 39.89058780 36.48412026 42.47301796 H 39.35982048 37.42388657 42.67244809 H 40.61153403 36.65554073 41.66503255 H 40.42885493 36.19387330 43.38379222 C 38.26799605 38.06314433 47.38162335 H 39.03186659 38.54761310 47.98951476 C 37.54564527 36.98302816 47.89418645 H 37.75203569 36.61639658 48.89956254 C 36.56981550 36.36239784 47.12026042 H 36.03129455 35.49860301 47.50857508 H 38.57071008 39.35840610 45.68008247 NAME = C19H30O4:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C19H30O4/c1-16(2,20)6-18(22)12-8-5-9-11-10(8)14(18)15(11)19(23,13(9)12)7-17(3,4)21/h8-15,20-23H,5-7H2,1-4H3/t8-,9+,10-,11+,12+,13-,14-,15+,18-,19+ # SMILES : CC(C[C@]1(O)[C@@H]2[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@@]([C@H]2[C@H](C3)[C@H]41)(O)CC(O)(C)C)(O)C # Smarts: Unknown # Reference code: POJYIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.56402622 34.15235581 37.90340310 O 40.41516428 31.04268352 37.88152184 H 40.24542441 32.00337779 38.06429551 O 40.27316319 28.41578856 38.36692790 H 39.99506272 29.35014288 38.46167880 C 40.77998189 33.24500821 35.51636539 H 39.79643031 33.57555472 35.16388303 C 40.86592929 31.64766316 35.48018416 H 39.92431205 31.21831115 35.11568339 H 40.76017147 29.08426194 35.89588745 O 38.93751611 35.62861496 37.09462060 H 38.16909612 36.21891115 37.05892437 C 40.08879959 36.31949432 36.52380497 C 40.24772350 37.67822549 37.21543998 H 39.38934210 38.33222303 36.99897320 H 41.15140016 38.19533725 36.86463367 H 40.32459597 37.54760452 38.30218170 C 39.84688445 36.52417785 35.02284574 H 39.66209955 35.57534232 34.50954745 H 40.70872963 37.01386339 34.54944819 H 38.97198092 37.17196060 34.86456752 C 41.19577673 33.90029449 36.86327100 C 41.33486854 30.96503113 36.80034357 C 42.67973054 31.71658752 36.96735051 H 43.33616389 31.29719194 37.73462745 C 42.59729943 33.29102550 37.00361547 H 43.19399297 33.75464203 37.79827935 C 43.16062267 33.34799981 35.54666168 H 44.07419612 33.92157214 35.35514021 C 43.24060711 31.78844105 35.50922614 H 44.20788683 31.32390944 35.28847879 C 42.07820406 31.40824823 34.53990380 H 42.13213223 30.40198562 34.11356475 C 42.04810835 32.55926518 33.53947416 H 42.96123339 32.62300706 32.92866005 H 41.17781623 32.53131606 32.86811235 C 41.96389952 33.65705040 34.59485928 H 41.92169645 34.68320347 34.21550686 C 41.56547102 29.44918807 36.55376067 H 42.50649589 29.30826416 36.00497245 C 41.58030603 28.49266282 37.77580597 C 42.60989394 28.88688528 38.84993492 H 43.62786272 28.95262087 38.43735691 C 41.88000408 27.07800103 37.26980992 H 41.78463684 26.36437584 38.09870853 H 42.89685738 27.00379485 36.86078581 H 41.16327475 26.78932126 36.48954997 H 42.35193323 29.85067544 39.30489062 H 42.60969790 28.12787339 39.64330129 C 41.33044753 35.44629941 36.84019333 H 41.67349827 35.70308456 37.85348707 H 42.13354662 35.75284095 36.15786060 NAME = C10H7ClN2O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H7ClN2O2/c11-7-3-1-6(2-4-7)8-10(5-12,15-8)9(13)14/h1-4,8H,(H2,13,14)/t8-,10+/m1/s1 # SMILES : N#C[C@@]1(O[C@@H]1c1ccc(cc1)Cl)C(=O)N # Smarts: Unknown # Reference code: WOCWIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.39682765 24.55240502 28.91340170 N 29.96135011 23.68115093 29.54676164 N 31.96470521 25.92747910 25.96591692 H 31.98605901 25.84374712 24.95730602 H 32.80532338 26.17858877 26.47308352 C 30.86946718 25.47871207 26.63272421 C 30.97853908 25.63176493 28.15064875 C 31.02268191 27.02026888 28.73457124 H 31.00768433 27.81644310 27.98154988 O 32.19724143 26.19365230 28.68053506 C 30.45836797 27.38646016 30.05434944 C 29.51558059 28.42089784 30.11285363 H 29.22185700 28.94150777 29.20027139 C 28.94041691 28.79331385 31.32434184 H 28.20512278 29.59405767 31.37032324 C 29.32407171 28.12809517 32.48981778 C 30.27005105 27.10219021 32.45381945 C 30.83262262 26.73333672 31.23554741 H 31.57371490 25.93626523 31.20441810 H 30.56003727 26.59774087 33.37330657 Cl 28.61902673 28.59028790 34.00973146 NAME = C20H34O7Si6:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C20H34O7Si6/c1-28(2)21-29(3,4)24-33(20-17-13-10-14-18-20)26-31(7,8)22-30(5,6)25-32(23-28,27-33)19-15-11-9-12-16-19/h9-18H,1-8H3/t32-,33+ # SMILES : C[Si]1(C)O[Si](C)(C)O[Si@@]2(O[Si@](O1)(O[Si](C)(C)O[Si](O2)(C)C)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: POMHSX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 141, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.62438570 27.31835051 28.20517885 H 15.86227474 27.24178492 28.99250185 H 17.57550515 26.95522634 28.61718901 H 16.33407221 26.65213376 27.38112247 H 17.73601615 25.99902093 22.22400609 H 17.54185974 27.69685070 24.01981682 C 15.20334259 29.78820386 26.94905533 H 14.43183241 29.81551657 27.73009237 H 15.35955942 30.81277419 26.58602836 H 14.82362042 29.18394693 26.11407061 Si 20.74677665 28.41847994 28.93376412 Si 19.44503769 28.66832183 26.11814309 O 17.90318950 29.14217051 26.37463912 O 20.07016192 28.01536882 27.49185270 C 24.13785046 27.49222921 27.75872231 C 21.18020480 26.83087320 29.79636159 C 21.83263886 26.84970961 31.04138285 C 21.28430859 24.39718519 29.83331371 C 20.91267199 25.58616378 29.20291483 C 19.53295709 27.36673101 24.79384701 C 20.71198301 26.61634061 24.63392812 C 20.82257246 25.66110346 23.62373922 C 19.75212505 25.43849123 22.75426002 C 18.57381246 26.17246526 22.90000206 C 18.46693091 27.12860334 23.91182826 H 24.42728743 27.24154326 28.78813270 H 23.40960732 26.73902174 27.42831373 H 25.02646158 27.41198866 27.11808621 H 21.92400036 28.97850871 23.24546102 H 21.06942715 23.43957450 29.35817842 H 20.41200783 25.55002871 28.23433390 H 21.55643655 26.78333711 25.30564485 H 21.74377102 25.08809801 23.51430041 H 19.83647892 24.69163856 21.96443800 C 22.20500405 25.66393703 31.67409970 C 21.93172725 24.43471429 31.06910004 H 17.66111757 30.13691689 31.93351200 H 22.05418529 27.80361797 31.52375058 H 22.70966756 25.69659206 32.64013149 H 22.22380684 23.50691323 31.56168940 Si 18.62498731 30.54602722 29.69606560 Si 23.40716216 29.20685274 27.67108661 Si 21.85346499 30.39996830 25.26700661 O 19.70996837 29.29592182 29.83822014 O 22.09343675 29.32651038 28.68120388 O 22.91802097 29.45491262 26.11035681 O 20.30390438 30.00134801 25.70579501 O 17.29616656 30.02945441 28.86475144 C 19.42020755 31.95256214 28.76048274 C 24.60367455 30.54259188 28.18318180 C 22.09830612 30.04217379 23.45533459 C 22.09456596 32.19924728 25.70206605 H 19.62440794 31.65544212 27.72324996 H 20.37051419 32.24532693 29.22720417 H 18.76018655 32.83042875 28.73730867 H 24.95038671 30.38387331 29.21327985 H 25.48256998 30.55453773 27.52456910 H 24.12724556 31.53084208 28.13394329 H 23.11988618 30.29263184 23.13889947 H 21.39680623 30.62745209 22.84562309 H 21.38758932 32.83360001 25.15040877 H 21.92881951 32.36667257 26.77480658 H 23.11342016 32.52822051 25.45627349 C 18.08899512 31.00712934 31.41813661 H 18.94125104 31.36912798 32.00884630 H 17.32824107 31.79870386 31.39254204 NAME = C10H9BrClNO:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H9BrClNO/c11-9-4-7(12)3-6(10(9)14)5-13-8-1-2-8/h3-5,8,14H,1-2H2/b13-5+ # SMILES : Clc1cc(/C=N/C2CC2)c(c(c1)Br)O # Smarts: Unknown # Reference code: WODQEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 33.14328243 25.58250000 29.46288066 C 36.39965837 25.58250000 31.80038187 C 35.56687190 25.58250000 30.68822595 H 35.99297844 25.58250000 29.68769032 C 34.17844554 25.58250000 30.86415265 C 33.62740517 25.58250000 32.13553927 H 32.54572620 25.58250000 32.26575006 O 36.69812808 25.58250000 34.16413217 N 34.60712300 25.58250000 35.65613215 C 34.46350779 25.58250000 33.26502375 C 35.88061297 25.58250000 33.11003855 C 33.87766553 25.58250000 34.59062015 H 32.77611234 25.58250000 34.65387324 C 34.00563823 25.58250000 36.93610456 H 32.91022894 25.58250000 36.95651015 C 34.72386929 26.33220517 38.04218924 C 34.72386929 24.83279483 38.04218924 H 35.64217994 26.84292200 37.76006132 H 35.64217994 24.32207800 37.76006132 H 34.10516367 26.85997779 38.76535788 H 34.10516367 24.30502221 38.76535788 H 36.08923191 25.58250000 34.98651076 NAME = C14H12Br4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12Br4/c1-5-9-6(2)13(17)14(18)8(4)10(9)7(3)12(16)11(5)15/h1-4H3 # SMILES : Cc1c(Br)c(Br)c(c2c1c(C)c(c(c2C)Br)Br)C # Smarts: Unknown # Reference code: POSNIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 147, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 41.76456494 45.06413326 33.87462715 Br 40.52725412 44.67781077 36.91416348 H 42.79045798 47.34159238 32.83945127 H 42.25682685 49.02620930 32.74953524 H 41.22742568 47.71608207 32.12462715 H 40.99597255 50.86829175 32.45426934 H 39.92314501 49.46656558 32.67971256 Br 41.18162268 52.80694842 37.82775039 Br 40.25723847 53.09148198 34.66819731 C 41.32641144 47.84764570 34.30697081 C 41.26944952 46.59402158 34.89655004 C 40.85011518 46.43005774 36.23940133 C 40.67002370 47.52038388 37.07679918 C 40.89757740 48.83301529 36.53309568 C 41.05566039 49.99678390 37.36443131 C 40.94741321 51.24263040 36.76557054 C 40.66544922 51.37359434 35.38378236 C 40.68139577 50.27548554 34.53739011 C 40.96933052 48.98713446 35.10975619 C 41.91981654 48.00290719 32.92941854 C 40.07957069 47.32247931 38.45012341 C 41.50493225 49.89056454 38.79996576 C 40.22986748 50.42417205 33.10634807 H 39.28413024 46.56932664 38.39131187 H 39.63933624 48.24483146 38.83551582 H 40.80750417 46.94869120 39.18480716 H 40.70370851 50.10612938 39.52172236 H 42.29381371 50.63066497 38.98255349 H 41.91514347 48.90265927 39.02103452 NAME = C4H2N4:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/C4H2N4/c5-1-3(7)4(8)2-6/h7-8H/b7-3+,8-4+ # SMILES : N#CC(=N)C(=N)C#N # Smarts: Unknown # Reference code: YOYZIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.28850167 17.33770675 26.69393288 C 31.29416417 18.73874698 28.64927845 C 30.93256563 18.37519489 30.05337883 C 30.70840366 17.92917345 27.60357565 C 31.51906945 19.18417601 31.09912402 N 32.08514377 19.72429165 28.44137698 N 30.14089041 17.39020256 30.26125286 N 31.93976570 19.77496946 32.00883753 H 32.25250620 19.86932059 27.43767922 NAME = C32H30N2O:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C32H30N2O/c1-20-18-21(2)29(22(3)19-20)32(35)33-27-16-14-23-10-6-8-12-25(23)30(27)31-26-13-9-7-11-24(26)15-17-28(31)34(4)5/h6-19H,1-5H3,(H,33,35) # SMILES : Cc1cc(C)c(c(c1)C)C(=O)Nc1ccc2c(c1c1c(ccc3c1cccc3)N(C)C)cccc2 # Smarts: Unknown # Reference code: POVPAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.08757427 25.63179107 34.36129792 C 22.75580552 26.79772162 33.85707830 C 22.35026622 27.31082233 32.59548185 H 22.85709237 28.18924081 32.19756636 C 21.33514908 26.71511425 31.87744162 H 21.04542568 27.12487913 30.90975648 C 20.66747615 25.57787221 32.38465535 H 19.86327345 25.11842165 31.81035417 C 21.04104609 25.05035527 33.60208553 H 20.53763500 24.16781274 34.00009737 C 22.21251654 29.79895579 34.85930021 H 21.81391422 28.83161038 35.15636197 C 21.43123642 30.92573033 34.99604195 H 20.42124187 30.83270645 35.39535053 C 21.92480100 32.19847468 34.63101511 H 21.29296661 33.07992306 34.73749870 C 23.21171348 32.31639063 34.15644842 H 23.61734037 33.29324422 33.88818374 N 25.38735622 27.25956686 36.40504058 N 26.61307005 27.79167367 33.82658581 C 23.80691448 27.39662868 34.62057536 C 24.22909673 26.76422549 35.79525261 C 23.54954444 25.62844400 36.30452007 C 22.49502486 25.09200753 35.60777494 C 24.37877040 28.71980937 34.22057479 C 25.71280792 28.88999180 33.81773725 C 26.19529736 30.18784528 33.49734481 H 27.22483147 30.30414467 33.16546856 C 25.38617888 31.29335106 33.58216167 C 24.04566320 31.17772164 34.01646548 C 23.53812075 29.87626867 34.34754711 H 27.62148806 25.15684860 37.17116855 C 28.03855800 28.07905917 33.92269042 H 28.55443506 27.15392739 34.21237177 H 28.22743558 28.82438933 34.70523827 H 28.48792191 28.42944532 32.97268118 C 26.32954624 26.66491857 32.93669574 H 26.80139362 25.75513461 33.33214119 H 26.72253992 26.84848747 31.91862223 H 25.25386120 26.48788531 32.86750590 H 26.04837079 27.64896844 35.72629488 O 25.21768468 26.69335339 38.64061811 H 23.87953012 25.20713193 37.25082323 C 25.82705997 27.20350385 37.70467115 C 27.18308858 27.86162006 37.83138834 C 27.28966698 29.26330317 37.77848744 C 28.56531744 29.83726920 37.84938943 H 28.65380202 30.92568740 37.81811461 C 29.72133009 29.06083289 37.95905064 C 29.58073182 27.66871702 38.00841035 H 30.47260599 27.04348292 38.09262875 C 28.32878321 27.05195101 37.95323829 C 26.07545495 30.14847936 37.63945102 H 26.27513090 31.14466861 38.05309690 H 25.20333185 29.73253312 38.15866083 H 25.78969230 30.28400886 36.58578721 C 28.21249169 25.55088367 38.01100400 H 29.20173219 25.07891397 37.98166570 H 27.70319777 25.22955368 38.93000444 C 31.08075167 29.70205129 38.05609150 H 31.83927144 29.12368253 37.51190460 H 31.41233388 29.76513622 39.10374087 H 31.07427147 30.72250116 37.65274886 H 25.77612968 32.27782430 33.31946487 NAME = C19H31NO4S:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C19H31NO4S/c1-12-6-8-24-15(13(12)2)10-17(21)20-16-9-14-5-7-19(16,18(14,3)4)11-25(20,22)23/h12-16H,5-11H2,1-4H3/t12-,13+,14-,15+,16-,19-/m1/s1 # SMILES : C[C@H]1[C@H](C)CCO[C@H]1CC(=O)N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C # Smarts: Unknown # Reference code: POVWAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.38292502 32.05048876 35.52161746 C 25.23915038 33.48342332 36.05826717 C 24.11532074 31.23495485 35.79035321 H 24.90574621 32.60123681 33.50865511 H 25.01673816 30.18084900 33.30208658 H 23.84267010 31.28078364 36.85417807 H 24.23776578 30.17659213 35.52718256 H 23.26485402 31.62867579 35.21292034 H 24.34300807 33.94783625 35.61335420 H 25.08483462 33.46837966 37.14892833 O 28.62714757 32.55240741 30.99067801 S 29.94499006 32.82081162 31.53607922 O 30.78758375 31.69423955 31.89436244 C 28.31847721 32.43967175 34.21390230 C 26.95485689 33.04349110 33.77239700 C 25.95996788 30.73631541 33.37362073 H 28.29617171 32.07043964 35.24541204 H 28.55079454 31.58841616 33.55994732 H 27.01923142 33.22733524 32.69210358 H 26.21572146 31.56513928 36.06364437 H 26.66396912 30.11479816 33.94609015 H 26.35826819 30.83991608 32.35445380 C 29.84149758 36.40816550 30.92878943 C 28.36979772 35.98608424 31.06684450 C 29.99008874 37.02381653 29.52858135 C 30.87266879 33.98856037 30.49628957 H 32.57138390 36.21547278 30.09459581 H 28.09347619 35.25468206 30.29522887 H 27.73054650 36.86811416 30.91966842 H 29.28180027 37.85571338 29.41441973 H 29.74126683 36.28673500 28.75083204 H 30.99008800 37.41204312 29.30853646 H 31.85893774 33.52777571 30.36314366 H 30.35222222 34.03038965 29.53244148 N 29.82336644 33.89917672 32.88093870 C 30.92991883 35.30892618 31.24099954 C 30.74839035 35.03176404 32.76203894 O 29.84814451 34.04791955 35.14675269 C 30.22797152 36.38771461 33.31220074 O 26.74008344 34.34567298 34.32842853 C 30.34743886 37.31659833 32.08634736 C 31.85100740 37.48768353 31.76243348 C 32.24360037 36.11437240 31.13690212 C 29.40403742 33.48642974 34.15554559 C 26.45891942 34.33518291 35.73418675 H 31.70749964 34.75751184 33.22893501 H 29.19511757 36.29673436 33.66565669 H 30.83054656 36.72398447 34.16331130 H 29.80752053 38.26520628 32.20142727 H 32.43121812 37.71217457 32.66679780 H 32.02474270 38.31208043 31.05969180 H 33.05408835 35.61281783 31.68204104 H 28.11012587 35.54998018 32.03452323 H 26.29449272 35.38771402 35.99921891 H 27.34280028 33.98847523 36.29901208 NAME = C11H12N2O4:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H12N2O4/c14-11(15)7-4-5-9(10(6-7)13(16)17)12-8-2-1-3-8/h4-6,8,12H,1-3H2,(H,14,15) # SMILES : O=N(=O)c1cc(ccc1NC1CCC1)C(=O)O # Smarts: Unknown # Reference code: POWMEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.09051284 25.63188475 22.53445842 H 26.02055105 27.08721880 24.95546072 O 25.33047152 33.62904253 23.07126090 O 24.81204663 31.58201094 23.61533994 N 25.58331020 32.42364964 23.09432227 N 26.43576932 29.60808269 23.07621715 C 26.82006942 31.95156757 22.49416833 H 25.66712499 27.72346787 21.26084962 C 25.76969690 27.30985996 23.91205642 H 24.75039757 27.71958735 23.87141633 H 25.55404250 29.95024925 23.46718602 H 26.76738085 25.50680313 23.11846536 O 30.78955424 33.29153584 20.12087019 H 29.91840406 35.38599188 20.28709606 C 29.73029780 33.55684534 20.66243810 O 29.25034859 34.83394106 20.73551035 C 27.63589497 32.91767781 21.90413893 H 27.30137960 33.95098540 21.93146554 C 28.83755030 32.56760251 21.30004424 C 29.21817888 31.20825527 21.29076418 H 30.15762283 30.93787425 20.80990830 C 28.42591568 30.24261347 21.86612113 H 28.73905511 29.20188298 21.83133660 C 27.19344185 30.56561857 22.50249720 C 26.74656715 28.20095486 23.11347431 H 27.77750364 28.05542585 23.47356137 C 26.48128754 27.30271491 21.86531690 H 27.32902789 27.06940133 21.20998252 NAME = C23H27NO4:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C23H27NO4/c1-23(2,3)22-24(18(15-28-22)21(26)27-4)20(25)19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18-19,22H,15H2,1-4H3/t18-,22+/m0/s1 # SMILES : COC(=O)[C@@H]1CO[C@@H](N1C(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C # Smarts: Unknown # Reference code: POXCEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.99108935 27.40840260 49.21258728 H 46.51707357 26.16374213 41.06419124 H 45.36048683 27.56898213 39.36443610 H 45.42609404 30.05203182 39.56826305 O 45.40943711 27.97672770 46.83205126 O 44.03512264 31.02495875 46.20257063 O 46.00273450 31.92337549 45.52490104 C 45.61549673 29.56593437 45.13589886 C 45.26391517 30.96817717 45.64862316 C 44.77526705 28.38706106 45.62733181 C 45.89164235 28.03677427 40.19313700 C 45.92846388 29.42855874 40.30807901 C 46.65566572 30.00365665 48.51555957 C 43.64613634 32.32577697 46.69692400 H 45.57442442 29.62728158 44.03944842 H 43.73643006 28.64241433 45.85730409 H 44.80148261 27.58480763 44.86690782 H 46.98909309 30.28638360 49.52347675 H 45.56500734 29.88273663 48.54294435 H 42.63347413 32.19676765 47.08724155 H 44.33048453 32.64623080 47.49179410 H 43.66161048 33.06535114 45.88764142 H 47.34861243 27.27856908 46.43677918 H 47.72587480 27.22659163 42.94795937 H 47.54519444 26.64493662 48.80783162 O 48.97788000 28.29471237 44.97047964 N 46.94920122 29.14334384 45.57253758 C 47.26115314 29.24370799 42.33328940 C 49.38759499 30.41349050 43.09793994 C 48.03745115 29.04109531 44.72545619 C 47.99380401 29.94047010 43.47383475 C 46.81683492 28.20612034 46.71536227 C 49.78836711 31.69880743 43.48087918 C 50.28782026 29.60314115 42.39771949 C 47.35460992 28.70533508 48.08302528 C 51.56446942 30.07087826 42.08888727 C 47.21858542 27.84850383 42.20979069 C 51.95770167 31.35434610 42.47365991 C 46.60702081 30.02476571 41.36931892 C 51.06529084 32.16875036 43.17168820 C 47.06764227 27.58962141 49.10608608 C 48.87104712 28.94163490 48.00285803 H 47.42314892 30.84137829 43.73735917 H 49.09085578 32.33316125 44.03106559 H 49.99035594 28.60064620 42.09322894 H 52.25693471 29.42864884 41.54434882 H 52.95548551 31.71833304 42.22845086 H 46.63879054 31.11218542 41.45486203 H 51.36163349 33.17283564 43.47579795 H 47.46949293 27.86963234 50.08947429 H 46.90593070 30.83475816 47.84311026 H 49.25242993 29.20134042 49.00045419 H 49.40543762 28.05073659 47.65027477 H 49.11997343 29.76667731 47.32355815 NAME = C27H32N2OS2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C27H32N2OS2/c30-26-27(31-22-9-3-1-4-10-22,32-23-11-5-2-6-12-23)15-14-25-20-17-21(19-29(25)26)24-13-7-8-16-28(24)18-20/h1-6,9-12,20-21,24-25H,7-8,13-19H2/t20-,21-,24-,25+/m1/s1 # SMILES : O=C1N2C[C@H]3C[C@@H]([C@@H]2CCC1(Sc1ccccc1)Sc1ccccc1)CN1[C@@H]3CCCC1 # Smarts: Unknown # Reference code: POYCEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.90574723 37.07576883 43.01397030 H 39.09009498 37.67693704 44.67052029 C 37.18063107 38.11797321 43.77930466 H 36.71061306 37.22723395 44.22304264 H 36.75549829 38.21720043 42.75219484 H 35.02823856 38.40128886 45.16245592 C 28.32762023 43.95426095 42.13141060 H 27.68035004 44.55422408 42.77143359 C 27.77585481 43.00975628 41.26380294 H 26.69565531 42.86942025 41.22385091 C 28.61123250 42.25189279 40.44020372 H 28.18452515 41.51944687 39.75463711 N 34.84390600 42.21819120 43.94940843 C 34.34217519 42.60627529 42.73269830 O 35.00382193 43.25743837 41.92375661 C 32.90312157 42.20531737 42.38490955 S 32.91302748 40.59728098 41.43022624 C 34.24230410 40.78281902 40.26559700 C 35.44651171 40.11134213 40.50800411 H 35.55208213 39.52330371 41.41786108 C 36.49755089 40.20472740 39.59753360 H 37.43281767 39.68039722 39.79671611 C 36.35212967 40.97494259 38.44266165 H 37.17461216 41.05483949 37.73183320 C 35.14954022 41.64175517 38.19693990 H 35.03354229 42.24378641 37.29573984 C 34.09068118 41.54165686 39.09805845 H 33.15581497 42.06700723 38.91439960 S 32.31248258 43.66780890 41.40010314 C 30.55474849 43.37076515 41.36215516 C 29.71071622 44.13018285 42.18554270 H 30.15053183 44.86009615 42.86477189 C 29.99341530 42.43710820 40.47782184 H 30.64529597 41.85459486 39.82988661 C 32.03678991 41.94832195 43.62101307 H 31.06385255 41.53438278 43.32246044 H 31.83212517 42.92070007 44.09538899 C 32.74922750 41.01748772 44.59466993 H 32.88738854 40.03567468 44.12358465 H 32.13018533 40.86206884 45.48975670 C 34.09366967 41.58133010 45.04449467 H 33.90020772 42.37104252 45.79973889 C 34.97888180 40.51439266 45.73246524 C 37.01168026 41.70234415 45.05355296 H 37.92807589 42.21636385 45.38162499 C 36.16058748 42.74432316 44.32433230 H 36.02033882 43.62806090 44.97467241 H 36.64050772 43.08693399 43.40170301 C 37.41405015 40.52331764 44.11860705 H 37.02442277 40.74091235 43.09730180 C 38.93640243 40.39528317 44.01949264 H 39.04975587 39.38282925 42.11371756 N 36.83148105 39.26522521 44.61091364 C 35.38144605 39.36527563 44.76992774 H 34.88570977 39.50454604 43.78453718 H 34.38563098 40.10690721 46.56457538 C 36.24737971 41.17909985 46.27094115 H 36.85408072 40.45876174 46.83278112 H 35.99025259 42.00748864 46.94959038 H 39.34014063 41.33492432 43.61287199 H 39.34267542 40.28114478 45.03861690 C 39.35708485 39.20457405 43.15865500 H 40.45171945 39.09948173 43.14932195 NAME = C21H28N2OS:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C21H28N2OS/c24-21-20(25-17-6-2-1-3-7-17)10-9-19-15-12-16(14-23(19)21)18-8-4-5-11-22(18)13-15/h1-3,6-7,15-16,18-20H,4-5,8-14H2/t15-,16-,18-,19+,20+/m0/s1 # SMILES : O=C1[C@@H](CC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1CCCC2)Sc1ccccc1 # Smarts: Unknown # Reference code: POYCIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 2.29324997 13.12473947 23.45014295 O 2.75054992 13.24461281 22.31159687 H -0.32074239 13.52004385 24.45137437 C 0.98828848 12.84819351 26.05261700 H 1.75291031 13.29282519 26.70326664 H 0.16631106 12.51511020 26.70166743 C 1.55543613 11.61631548 25.34697152 H 0.70049007 10.99648112 25.00421309 C 2.39219353 10.72640959 26.29657330 H 1.73942083 10.47531656 27.14595865 C 2.80462202 9.45065958 25.55897728 H 3.33540257 8.76803932 26.23333527 H 1.91755146 8.92419238 25.17292412 C 3.70916853 9.88986388 24.40579454 H 4.02750926 9.00936774 23.82700384 C 2.91775086 10.78540943 23.45018367 H 3.54700608 11.17879418 22.64463102 H 2.10682077 10.19961915 22.97738845 C 4.97941396 10.60712626 24.95542519 H 5.03795633 11.62136361 24.49652443 C 6.24792285 9.84203102 24.56941144 H 6.15076322 8.80363349 24.92898742 H 6.30863954 9.80001458 23.47126664 C 7.50561059 10.47728884 25.16096013 H 7.65866752 11.47271860 24.71029167 H 8.39505647 9.87918789 24.91455635 C 7.34748011 10.62153766 26.67569119 H 7.31194212 9.62468852 27.14308532 C 6.06267878 11.37457463 27.00678510 H 6.16411134 12.42925116 26.66199646 H 5.90993150 11.41477517 28.09613272 N 4.88810742 10.73777496 26.41855593 C 3.66870611 11.44075450 26.81572501 H 3.68726519 12.49252982 26.45614735 H 3.65815892 11.48421444 27.91404079 H 5.88163354 15.92011399 21.27785493 C 1.64250469 14.31895098 24.13284797 H 1.27857302 14.96331669 23.32515244 S 2.85252003 15.31135333 25.14024463 C 4.39277665 15.22800198 24.25893374 C 5.51437439 14.76751189 24.95985440 C 5.78235529 15.60120382 22.31535296 C 4.53479838 15.65762678 22.93198140 H 3.66828652 16.01602466 22.38040374 C 0.50438746 13.90931367 25.07018098 H 0.10943158 14.78664654 25.60337151 H 8.20417281 11.15526293 27.11308005 H 7.87516347 15.10765482 22.52929970 H 5.39529299 14.42761237 25.98754866 C 6.76590748 14.73556662 24.34407392 H 7.63070682 14.37314106 24.90073963 C 6.90147095 15.14472978 23.01757207 NAME = C10H11N3O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11N3O2/c1-7-11-10(14)13(12-7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H,11,12,14) # SMILES : COc1ccc(cc1)n1nc([nH]c1=O)C # Smarts: Unknown # Reference code: WOGXEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.67011017 34.97358712 34.39628036 N 28.67224939 36.93331174 34.23270090 C 28.49338150 35.77864537 33.64930366 C 29.10081352 35.39111066 32.35203550 H 29.70763562 36.22367454 31.98234094 H 28.33071343 35.15699176 31.60313581 H 29.74496144 34.50667933 32.45970784 H 29.20735957 39.15693362 35.01117130 H 27.36352630 34.03253619 34.18791781 O 27.84826069 41.25180472 38.87860670 N 27.93747415 36.87694984 35.40390253 C 27.27919986 35.65254139 35.55919042 C 27.92060140 37.99094809 36.27801882 C 27.19002878 37.96051057 37.47783524 H 26.62655236 37.07044594 37.74351104 C 27.19357875 39.06827185 38.31407103 H 26.63073160 39.05534244 39.24652188 C 27.91673228 40.22094184 37.98005177 C 28.64378315 40.24874124 36.78418087 H 29.21650886 41.12647682 36.49291668 C 28.64343055 39.13790175 35.94011921 C 28.56701772 42.44093215 38.57489634 H 29.65027342 42.25268126 38.49767097 H 28.37891663 43.12474780 39.40865452 H 28.21143792 42.90303080 37.63956055 NAME = C8H7Cl4N:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H7Cl4N/c1-7(2)5(9)4(6(10)11)8(7,12)3-13/h5H,1-2H3/t5-,8+/m0/s1 # SMILES : N#C[C@@]1(Cl)C(=C(Cl)Cl)[C@@H](C1(C)C)Cl # Smarts: Unknown # Reference code: WOKHEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 11.98385228 15.89205349 20.75437492 Cl 10.47506773 15.84432550 23.24259157 Cl 10.63254394 12.74271157 19.16150355 C 10.31921122 12.59743725 22.65726194 C 10.96335201 13.64408319 21.77979372 C 11.45736806 12.65515074 20.76698198 C 11.02231718 11.48672804 21.73085259 C 11.12159229 14.96852217 21.91968954 C 12.26154897 10.89854230 22.41171943 C 10.12559332 10.39204060 21.18322363 H 12.52858723 12.68817170 20.53948239 H 12.92807037 11.67267058 22.81500525 H 12.82829419 10.30823679 21.67917870 H 11.97735446 10.23740381 23.24031904 H 9.24797912 10.79089976 20.66617318 H 9.78422637 9.74196869 21.99951039 H 10.69251090 9.77815298 20.47074422 N 11.00147165 12.54112976 25.18042528 C 10.67483018 12.58143060 24.06505256 NAME = C29H25NO2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C29H25NO2/c31-29-23-14-25(30(29)15-18-8-2-1-3-9-18)28-26(23)21-12-6-7-13-22(21)27(28)24-17-32-16-19-10-4-5-11-20(19)24/h1-13,23,25-26,28H,14-17H2/b27-24-/t23-,25+,26+,28-/m0/s1 # SMILES : O=C1N(Cc2ccccc2)[C@@H]2C[C@H]1[C@@H]1[C@H]2/C(=C\2/COCc3c2cccc3)/c2c1cccc2 # Smarts: Unknown # Reference code: PUPWAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.88672018 29.37831713 34.08236702 C 31.83405248 28.65276036 33.52267187 H 33.44698938 30.08634202 33.47134312 H 31.56596908 28.79327099 32.47566950 H 30.30160359 27.17519155 33.88801749 N 33.49174941 29.22797218 38.31477520 C 34.55333762 29.11980214 39.19584436 O 35.26158300 28.13794829 39.36953353 C 34.54651553 30.45374053 39.95633484 C 33.32107883 30.32618571 40.93168594 C 32.09175103 30.37218404 39.96561649 C 32.79366369 30.49590834 38.57289740 C 28.80813694 30.24369140 36.04188936 C 28.96948162 29.47155328 37.19448499 C 29.40403825 30.05885679 38.37912567 C 32.87337823 28.08491528 37.68223493 C 32.51902031 28.30175944 36.22646474 C 33.22888273 29.20081993 35.42347480 C 31.12636556 27.74671290 34.31448688 C 31.46518344 27.57896998 35.65624860 H 33.39364737 29.38878875 41.50071693 H 31.50707761 29.44757044 40.01498373 H 28.75194497 28.40425296 37.16863925 H 29.50152320 29.45180915 39.27781902 H 31.96053522 27.78664011 38.23082507 H 33.59380896 27.25891307 37.79174105 H 34.05394841 29.76612127 35.85775866 H 30.89841094 26.88076929 36.27503099 C 33.10999805 31.49584218 41.84983518 C 33.91745636 31.88036694 42.91457848 C 33.54188990 32.97460703 43.69815140 C 32.35621700 33.66010264 43.41847369 C 31.54543245 33.28277873 42.34800282 C 31.92741086 32.20225344 41.53102131 C 31.28218971 31.60759412 40.35403646 C 33.98887513 31.40526724 38.88771808 C 30.26035776 32.11945169 39.60565141 C 29.73286779 33.53223341 39.82248183 O 29.03525165 34.07000614 38.70346589 C 29.63889446 33.69327011 37.46155978 C 29.46308744 32.21447482 37.28188368 C 29.02897754 31.61991291 36.09802445 C 29.70550225 31.43003878 38.42889232 H 35.49820655 30.68957943 40.43943890 H 34.82795242 31.32436199 43.14289231 H 34.16234152 33.28189561 44.53979295 H 32.05299362 34.49489198 44.05023466 H 30.61344322 33.81677704 42.18416829 H 32.14539022 30.78108005 37.74053044 H 33.69353147 32.38608887 39.27974635 H 34.65519452 31.53435258 38.02629456 H 29.00993906 33.56672147 40.65256830 H 30.57813426 34.19966359 40.08148534 H 30.70833071 33.98836445 37.44934079 H 29.12038292 34.26209690 36.68012192 H 28.85845567 32.23826180 35.21504888 NAME = C28H22O2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C28H22O2/c1-2-10-20-24(13-3-1)29-26-15-14-25-21(27(20)26)16-17-28(30-25)22-11-6-4-8-18(22)19-9-5-7-12-23(19)28/h4-9,11-12,14-17H,1-3,10,13H2 # SMILES : C1CCc2c(CC1)c1c(o2)ccc2c1C=CC1(O2)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: PUVXAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.06690121 28.75452841 16.08090578 C 29.44999130 28.08244580 17.40606694 C 30.64905177 28.67725742 18.16143772 H 28.38331250 28.08135800 15.54112839 H 29.96302561 28.84748336 15.44217113 H 28.57451694 28.08097639 18.07612031 H 29.68198719 27.02564950 17.20239253 H 31.54223711 28.63585271 17.51175633 C 34.87261712 29.25041202 24.56282803 C 35.20850527 28.48274807 26.84350412 C 33.84459493 28.20940213 26.98095059 C 32.99764283 28.46396239 25.90130159 C 33.52016262 28.97662917 24.70092349 C 32.41758635 29.15771719 23.66800883 C 31.18048259 28.70725804 24.45088455 C 31.54641352 28.30168051 25.74891940 C 30.57835815 27.84137778 26.64225231 C 29.24493204 27.80180980 26.22583562 C 28.88563316 28.20430536 24.93531616 C 29.85697959 28.65107320 24.03175440 C 32.64080377 28.34531752 22.41787515 C 32.20615187 28.79711366 21.22801956 C 31.56766162 30.09539940 21.11526946 C 31.70542177 30.96712751 22.21560140 O 32.37175726 30.58085205 23.35105530 C 30.88615121 30.59884757 19.97781604 H 35.88276267 28.29174136 27.67852352 H 33.45583135 27.80881482 27.91754875 H 30.85051287 27.51804180 27.64745494 H 28.47559824 27.44946953 26.91306393 H 27.84045816 28.16424266 24.62896122 H 29.57576263 28.94974966 23.02220198 H 33.14781106 27.38770971 22.52506976 H 32.37513372 28.20224693 20.33252212 H 30.86529028 28.00674999 19.00236694 C 29.86696523 31.11500577 18.03897714 C 29.29816642 31.26671720 16.67048691 C 28.38638759 30.12254881 16.20737873 H 28.74526828 32.21611546 16.64633640 H 30.12627656 31.37833867 15.94674022 H 27.53051477 30.04173087 16.89665286 H 27.97119468 30.40315794 15.22754881 C 31.26068190 32.29591650 22.19106511 C 30.62899866 32.80783163 21.05939330 C 30.45861585 31.94074501 19.99108291 O 29.84264040 32.25965212 18.80834024 H 31.42221612 32.91153174 23.07391581 H 30.27443000 33.83611822 21.01763623 C 35.71996680 29.00132248 25.64939898 H 35.26363989 29.65766983 23.63022314 H 36.78591021 29.21205407 25.56523461 NAME = C20H20N2O7S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H20N2O7S/c1-30-17-8-6-16(7-9-17)28-18-4-2-3-5-19(18)29-20(23)13-10-14(21(24)25)12-15(11-13)22(26)27/h6-12,18-19H,2-5H2,1H3/t18-,19-/m1/s1 # SMILES : CSc1ccc(cc1)O[C@@H]1CCCC[C@H]1OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: QABDAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.52777307 43.93269869 28.88375111 C 33.52950427 43.89889230 27.72425583 H 32.51782466 44.21242169 31.05100237 H 31.81360292 44.75792209 28.72800406 H 31.93327107 43.00861910 28.90677492 H 33.00145112 43.81842827 26.76373362 H 34.15636284 42.99531674 27.80862028 C 34.42218593 45.14501205 27.71882303 H 33.51457940 46.27866532 30.12720494 H 33.81779356 46.04454960 27.52030911 H 35.83225389 44.49683187 29.22704498 H 33.86898259 43.24331041 30.44914355 H 37.88356763 44.80172609 29.43755940 H 41.16859822 45.25504531 32.77673125 O 38.97412826 44.10234908 33.58473353 S 40.47401785 47.59254658 32.61080554 O 35.85902951 46.57609502 28.99045190 O 34.87473580 45.43882306 31.44923210 O 33.81158525 47.35857367 32.07326787 C 35.13487377 45.33326852 29.05536311 C 34.12204490 45.36601870 30.20403037 C 36.96917549 46.73381013 29.79302401 C 37.95612614 45.75852071 29.95269149 C 39.04974748 45.99245980 30.78774769 C 39.18674844 47.21309654 31.46202020 C 38.21384933 48.20656345 31.25596886 C 37.11731462 47.96867577 30.43677102 C 41.62182231 46.20424733 32.46543825 C 34.68196337 46.52641904 32.23148137 H 35.17787541 45.09182751 26.92313792 H 39.78643491 45.20203748 30.91310463 H 38.30870177 49.16943917 31.75941036 H 36.34808283 48.72761602 30.29944455 H 42.44155152 46.44167795 33.15289379 H 42.02245204 46.12360544 31.44755426 H 36.86961740 44.87314798 32.70921384 O 39.64894669 45.06902981 35.42577077 O 37.41711669 49.06801823 36.96948119 O 35.58237907 49.74369731 35.98796999 N 38.87391593 44.94677937 34.47848238 N 36.53025663 48.97096694 36.12210150 C 35.71093865 46.60518169 33.31599751 C 36.77234845 45.69840096 33.40711192 C 37.73106726 45.88707868 34.39667648 C 37.67896339 46.94248613 35.29831129 C 36.61087866 47.82327764 35.18036874 C 35.62761033 47.67686838 34.20857243 H 38.44681572 47.07989367 36.05401729 H 34.81296752 48.39304537 34.13033734 NAME = C21H32O3(2):GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C21H32O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,12,15-19,22,24H,4-9,11H2,1-3H3/t12-,15-,16+,17-,18+,19-,20+,21-/m1/s1 # SMILES : O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@H](O)C)C)C # Smarts: Unknown # Reference code: QADKOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.14349331 24.54588240 37.46700187 C 33.77654077 23.22057836 37.90379567 C 35.09946614 23.44162042 38.64259311 C 36.06636712 24.28401517 37.77096634 C 37.44865786 24.44495196 38.43493232 C 38.07324114 23.12235676 38.90390134 C 37.11734380 22.33232607 39.80814478 C 35.80139035 22.13065876 39.01273200 C 35.03942804 21.03032716 39.77398878 C 36.15482905 20.17121132 40.41061310 C 37.50466140 20.84426009 40.05749392 C 36.90975846 23.07220360 41.14520054 C 38.59309439 20.54881349 41.08972329 C 38.91937756 19.05911487 41.18352798 H 32.22479042 24.37433252 36.89015785 H 33.95076658 22.58924288 37.01602527 H 33.05800447 22.68961044 38.54919543 H 34.87178677 23.99320618 39.57193927 H 36.21920285 23.69015048 36.84874833 H 39.02239681 23.31845056 39.41911027 H 38.31891138 22.49843887 38.02825570 H 36.09869990 21.64772501 38.06129870 H 34.38871025 21.46779302 40.55318725 H 36.07953560 19.15022457 40.01758514 H 36.02223293 20.10545923 41.50050618 H 37.86315055 20.44574640 39.09217042 H 36.24610564 22.52824916 41.83087979 H 37.87483601 23.21013628 41.65060494 H 36.47523422 24.06899607 41.00486084 H 38.05451433 18.47548101 41.52561910 H 39.23698429 18.67201157 40.20540091 H 39.73340247 18.88537217 41.90342503 H 38.24152092 20.89508919 42.08164745 H 33.54192293 20.69454019 38.54063276 O 39.76356700 21.30133839 40.71624165 H 40.48906241 21.02291005 41.29601952 O 34.08743658 27.32932860 33.63374423 C 36.41091449 26.23949299 36.20226043 C 35.78330055 27.33783195 35.34571264 C 34.48489662 26.88300687 34.70705122 C 33.69965813 25.91890380 35.48576083 C 34.09079540 25.39634791 36.67098455 H 37.32258338 26.62219142 36.68069619 H 36.72732582 25.41788640 35.53882103 H 36.46322286 27.67418330 34.55251607 H 35.55067121 28.22946320 35.95306174 H 32.71348739 25.68224003 35.07954715 C 35.46545906 25.65196981 37.27817689 C 35.29859616 26.66203060 38.44223966 H 32.84284900 25.10488239 38.37115010 H 37.36960028 25.13010981 39.29219119 H 38.14286188 24.92623490 37.73297733 H 34.77428736 27.56411033 38.10161946 H 34.71962614 26.24345750 39.27495675 H 36.27514154 26.97036207 38.83562362 NAME = C12H10F3N3O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H10F3N3O/c13-12(14,15)7-17-18-10(5-6-16)8-3-1-2-4-9(8)11(18)19/h1-4,10,17H,5,7H2/t10-/m1/s1 # SMILES : N#CC[C@H]1N(NCC(F)(F)F)C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: WOLXUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.57870541 2.35537879 19.83271044 C 22.37732440 4.26696253 20.81076709 H 22.18964341 4.79670013 19.87714016 F 23.01842544 3.77830737 29.54610606 F 20.95195872 3.05077517 29.56888990 N 22.91393735 3.53367835 25.34645580 O 23.35661747 1.29088093 24.95696421 N 23.16464497 3.54499858 26.71309644 F 21.44156977 4.93567297 28.56897046 N 19.28755322 4.10074134 24.90901496 C 20.23765123 4.76459551 24.98745003 C 22.70554049 4.77625099 24.61235427 H 23.57209900 5.44607509 24.75482134 C 22.84809839 2.89510317 23.16028535 C 22.83813515 2.18018013 21.96608063 H 23.00943030 1.10422649 21.96917135 C 23.07254340 2.40570413 24.54270389 C 22.12046777 2.89309640 27.51678051 H 21.17975651 2.88574556 26.95401237 H 22.36198919 1.85331689 27.78147042 C 22.39199617 4.97920545 22.01410883 H 22.21804879 6.05584000 22.01799265 C 22.63297625 4.27643705 23.18925184 C 21.45814182 5.55130234 25.10002497 H 21.35105586 6.47952781 24.52047625 H 21.60149522 5.83663067 26.15244613 C 21.88437988 3.67065386 28.80331517 H 24.06906109 3.10169874 26.88038795 NAME = C27H23NO4:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C27H23NO4/c1-3-32-25(30)23-16-15-21(20-12-8-10-18-9-4-5-11-19(18)20)27(23)22-13-6-7-14-24(22)28(17(2)29)26(27)31/h4-14,16,21H,3,15H2,1-2H3/t21-,27+/m1/s1 # SMILES : CCOC(=O)C1=CC[C@@H]([C@]21C(=O)N(c1c2cccc1)C(=O)C)c1cccc2c1cccc2 # Smarts: Unknown # Reference code: QAFDAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.39665403 21.79350301 10.38444072 H 10.85521606 21.24341004 9.69086727 H 11.95717804 20.06862572 10.44249046 O 8.41109742 22.47884821 19.20164353 O 11.60020740 23.56410217 16.70572345 O 10.21668132 21.56344483 14.42324561 N 10.18063407 22.05253544 17.81912597 O 11.83660743 21.10286488 12.89252249 C 9.30050735 22.93249885 18.50112740 C 12.41473852 21.05915401 15.17604153 C 11.27994791 22.43274554 17.00852603 C 9.13046396 19.82035998 18.46812896 H 8.31609936 20.25403492 19.03676821 C 10.28770343 17.87297403 17.56008469 H 10.34801594 16.79191711 17.43869512 C 11.15070394 20.07184997 17.13622064 C 10.09152636 20.62989060 17.86414251 C 12.05849984 21.16038862 16.64305539 C 9.25278981 18.43578493 18.30795091 H 8.51011259 17.78811686 18.77345647 C 11.36927813 21.26913354 14.15457271 C 9.51540176 24.41261878 18.33324189 H 10.51554318 24.70913797 18.67204073 C 11.24542212 18.69862737 16.96486316 H 12.05393873 18.27348425 16.36952855 C 10.86213510 21.31436956 11.83715164 H 10.46308606 22.33441886 11.92898551 H 10.02555682 20.61737671 11.98747056 H 9.44472508 24.71291977 17.28120465 H 8.74830609 24.91475975 18.92958927 C 13.55861918 20.72228661 18.74537555 C 13.50562848 21.21866846 17.31948514 H 13.76271060 22.28647787 17.29404336 C 13.69822590 20.70949435 14.98891950 H 14.14545718 20.53124704 14.01238409 C 14.43482931 20.54769381 16.28050001 H 15.42926514 21.01740288 16.27281280 H 14.61152579 19.47776889 16.47841530 C 13.27575610 21.60976277 19.83928976 C 13.80207140 19.38805610 19.02261957 H 14.01580128 18.69755314 18.20848979 C 13.21186874 21.07495445 21.17390194 C 13.05106835 23.00456108 19.68064620 H 13.10826163 23.45846162 18.69392929 C 13.45517231 19.69602333 21.38986747 C 12.75691243 23.81466315 20.75718099 C 13.75636161 18.87046819 20.33310382 H 13.94753506 17.81021454 20.49699989 H 13.39967252 19.30462913 22.40649498 C 12.67203158 23.27850335 22.06006859 H 12.43123777 23.92681615 22.90222629 C 12.90296422 21.93614052 22.25846068 H 12.85125390 21.50842914 23.26081717 H 12.59257547 24.88075328 20.59890881 NAME = C21H28O5:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H28O5/c1-24-20(22)18-15-11-6-4-2-3-5-7-12-16-19(18)26-21(23)25-17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3/b19-18- # SMILES : COC(=O)/C/1=C(/CCCCCCCCCC1)\OC(=O)Oc1ccccc1 # Smarts: Unknown # Reference code: QAKZEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.21603144 43.58198500 29.59711393 H 28.68101293 42.13073024 29.64868103 C 26.79522941 43.21029040 29.54978282 C 26.83644020 43.03419247 28.02414766 H 25.97569081 43.56297774 27.58272023 H 26.69447464 41.96896279 27.77757199 C 28.12315907 43.53115773 27.34502778 H 28.98556387 42.96482801 27.73374163 H 28.07376053 43.27606278 26.27389620 C 28.38662417 45.03659241 27.47414745 H 28.39209689 45.34240584 28.53174286 H 27.54334939 45.58069576 27.01859859 C 29.68659920 45.50432925 26.80805054 H 29.67161063 46.59462771 26.68347984 H 29.74432070 45.07760348 25.79326948 C 30.98966003 45.12394188 27.54982388 H 30.99786734 44.05064740 27.78155466 H 31.83021422 45.28448167 26.85841195 C 31.85058959 47.27869621 28.56196988 H 27.40326926 41.40442592 30.58911260 O 31.25589695 46.37559980 31.12760425 O 33.17356699 45.28403996 31.75430595 O 32.42182681 47.22698652 32.73276162 C 31.03922697 45.47527871 30.05830774 C 30.43331782 44.17934279 30.48844547 H 31.18612034 43.61785073 31.06673802 C 29.15941811 44.35727118 31.33828665 H 29.42855583 44.80339830 32.30589152 H 28.50437359 45.09333972 30.84783079 C 28.39071050 43.04999321 31.58215360 H 27.55786624 43.26325147 32.27175003 H 29.04652422 42.33912899 32.11118334 C 27.84055832 42.37639294 30.31554542 H 25.78897746 42.95475708 29.91460933 H 26.92301853 44.27750155 29.78381215 C 32.37966076 46.18365690 31.85894972 C 33.49893720 47.29522111 33.62536299 C 34.79962240 46.45152020 35.45576952 H 35.01435142 45.66150318 36.17496016 C 33.75929018 46.27964378 34.54233822 H 33.16359292 45.36929844 34.53696938 O 32.91383424 47.55815417 29.35742664 O 31.44310094 48.03993807 27.70319852 C 33.48057051 48.87199834 29.18973697 H 34.32347958 48.91154184 29.88565502 H 32.74017182 49.64411643 29.43434358 H 33.82316003 49.01923810 28.15821496 C 34.24389698 48.47095657 33.61040934 H 34.00171830 49.24447915 32.88283516 C 35.27820344 48.63231683 34.53289664 C 35.55987736 47.62284070 35.45465544 H 35.86483358 49.55060313 34.52810717 H 36.36918680 47.74881580 36.17297421 NAME = C16H11N3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H11N3/c1-2-12-3-4-13-10-14(11-5-8-17-9-6-11)19-16(13)15(12)18-7-1/h1-10,19H # SMILES : n1ccc(cc1)c1cc2c([nH]1)c1ncccc1cc2 # Smarts: Unknown # Reference code: QAMSIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.16888548 39.60566018 35.15417527 C 20.90644686 39.20260015 33.05744017 C 21.85296173 38.89883835 32.08191275 H 21.64263390 38.70640120 31.03577377 C 23.13460886 38.93210551 32.69657790 C 24.46363012 38.71948987 32.23812655 H 24.64825478 38.47356111 31.19240157 C 23.97003307 39.36640873 35.00069867 C 22.92148446 39.25646586 34.05582984 N 16.63566883 39.53575890 32.72707970 C 17.37993028 38.92696920 31.78950436 H 16.83253723 38.51697383 30.93711892 C 18.76229654 38.79064614 31.85425084 H 19.29109092 38.26155844 31.06249855 C 19.46005251 39.31932868 32.95509876 C 18.68330605 39.96153790 33.93594826 H 19.13957458 40.42696248 34.81005918 C 17.30167438 40.03726906 33.77660598 H 16.69425753 40.53663889 34.53569823 N 23.68482615 39.67110902 36.29251925 C 25.50808164 38.82335453 33.12447804 H 26.53204384 38.66088691 32.78540826 C 25.29641122 39.14129042 34.50415373 C 26.34253389 39.25292659 35.44420891 H 27.37294713 39.09236840 35.12239585 C 26.05192086 39.56334118 36.75954582 H 26.84067431 39.65521522 37.50513984 C 24.70667231 39.76266882 37.13331021 H 24.45851430 40.00839802 38.16914681 NAME = C5H4ClN3O2:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C5H4ClN3O2/c6-5-1-3(7)4(2-8-5)9(10)11/h1-2H,(H2,7,8) # SMILES : Nc1cc(Cl)ncc1N(=O)=O # Smarts: Unknown # Reference code: ZAQVEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.81150149 23.54324999 26.44857606 N 31.18059800 23.54325000 26.55685400 H 30.23775821 23.54325000 26.19393729 H 31.99256931 23.54325000 25.94377490 N 33.91271798 23.54325000 27.69560241 C 30.31421725 23.54325000 28.79608274 H 29.29040537 23.54325000 28.42683271 C 31.39648211 23.54325000 27.88627865 C 32.69406504 23.54325000 28.48068309 Cl 29.22515209 23.54325000 31.25377043 N 31.78696925 23.54325000 30.71694477 C 30.57390755 23.54325000 30.15390537 C 32.81599160 23.54325000 29.87603126 H 33.81694076 23.54325000 30.30742525 NAME = C10H13NO2Si:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H13NO2Si/c1-14(2,3)11-8-6-4-5-7-9(8)13-10(11)12/h4-7H,1-3H3 # SMILES : O=c1oc2c(n1[Si](C)(C)C)cccc2 # Smarts: Unknown # Reference code: MONPIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.93785723 37.56951753 35.08540690 C 20.93760899 36.75407824 34.75153646 H 20.66684573 36.23838068 33.83137658 C 22.24728197 36.67346221 35.23223761 H 22.98564669 36.09371012 34.67956418 N 21.69653577 38.81553573 38.27931700 C 20.36979570 38.12259883 36.59912431 C 22.64110752 37.32029599 36.41131234 H 23.66522323 37.24196769 36.76396598 C 21.67854635 38.05517104 37.09924620 C 22.42089164 38.55911447 41.15005173 H 22.30173894 37.46781492 41.11491596 H 23.16850900 38.79406731 41.92094653 Si 22.97861442 39.22737479 39.49600632 O 20.01514712 40.03149736 39.37632035 O 19.59427743 38.89456832 37.43109004 C 20.41600187 39.32749381 38.47711957 C 23.17477810 41.08617117 39.49772912 H 22.23170386 41.57669934 39.76737044 H 23.94101853 41.38225241 40.22820978 H 23.48889782 41.45071437 38.51040630 H 21.46451147 39.00555807 41.44786412 C 24.57941190 38.40573269 38.97102380 H 24.93776325 38.76281017 37.99703049 H 25.34433629 38.66391249 39.71802167 H 24.50299815 37.31119130 38.94392537 NAME = C9H6N2O2S:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H6N2O2S/c12-8-7(14-9(13)11-8)5-6-3-1-2-4-10-6/h1-5H,(H,11,12,13)/b7-5- # SMILES : O=C1NC(=O)/C(=C/c2ccccn2)/S1 # Smarts: Unknown # Reference code: WOSLIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.78289253 13.94712666 23.46122497 H 14.57115658 14.26260679 24.48575530 C 14.08114275 14.50198378 22.38713605 H 13.31489514 15.25571287 22.56229589 C 14.38955040 14.06501499 21.09780209 H 13.86586076 14.47242558 20.23324458 C 15.37668078 13.10062781 20.93282208 H 20.07047006 8.93962974 24.05542557 O 19.14861924 9.56423189 21.69655731 S 17.55244876 11.42721265 24.70035450 C 18.84169981 10.23945251 25.14866645 O 19.20994104 10.01058249 26.27927526 N 19.33510032 9.63909010 23.99719962 C 18.79930332 10.01834745 22.77261507 C 17.74582225 11.05493022 23.00172131 C 17.06845981 11.59049309 21.95797455 H 17.33864261 11.22233313 20.96674034 C 16.03372207 12.59543614 22.07112329 N 15.73191399 13.02173317 23.31887500 NAME = C18H27BClNO5:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C18H27BClNO5/c1-16(2,3)24-15(22)21-13-10-12(20)14(23-8)9-11(13)19-25-17(4,5)18(6,7)26-19/h9-10H,1-8H3,(H,21,22) # SMILES : COc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Cl)NC(=O)OC(C)(C)C # Smarts: Unknown # Reference code: QAXZIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 40.17303166 38.74979545 34.80254802 O 38.16184230 37.64044734 34.65012949 O 37.14745235 37.21681623 29.54501426 N 41.51466429 39.21557427 32.41404180 H 41.42000213 39.20056395 33.42977540 B 39.21191159 38.20860698 33.95921529 C 39.30391687 38.23217559 32.41489814 C 40.42330731 38.71682445 31.69342301 C 40.41110571 38.68423003 30.28966886 H 41.26613596 39.05404108 29.73240731 C 39.30845939 38.18036271 29.61503979 C 38.17865770 37.69024893 30.30073830 C 38.20472648 37.72916308 31.69291529 H 37.35347922 37.36061328 32.26206916 C 36.00625705 36.71982746 30.23427532 H 36.26247335 35.86282970 30.87776949 H 35.31037199 36.39348519 29.45520424 H 35.52905330 37.50265469 30.84564711 C 39.85643235 38.31621436 36.16661056 C 38.31124792 38.01207504 36.05711839 C 40.22845538 39.43566753 37.12955773 H 41.31616728 39.58144262 37.12598424 H 39.75786810 40.38452706 36.85105905 C 40.70924242 37.07336461 36.43751027 H 40.45361704 36.25061776 35.75771019 H 40.59468016 36.72168404 37.47087177 H 41.76461250 37.32801018 36.27886532 C 37.43075428 39.24583610 36.28083250 H 37.76683692 40.09854074 35.67703954 H 37.41519656 39.54854505 37.33584352 H 36.40414477 39.00337355 35.97967726 C 37.82718844 36.85320531 36.91957046 H 36.74822331 36.71277809 36.77776369 H 38.00400360 37.06036969 37.98392727 H 38.32827326 35.91535524 36.65716383 H 39.92512269 39.18101423 38.15423189 O 43.45560279 40.06376578 33.02717977 O 43.03166968 39.83214822 30.76919474 C 42.70315817 39.71649758 31.93872939 C 44.80092288 40.64762744 32.85617907 C 45.72760244 39.64943228 32.15666925 H 45.72069337 38.68683324 32.68508866 H 46.75610268 40.03515965 32.16672372 H 45.42610873 39.48477671 31.11754930 C 45.24148027 40.86898269 34.30414064 H 45.26522670 39.91770804 34.85126742 C 44.70959369 41.98155835 32.11002825 H 44.39846188 41.83758898 31.07065834 H 45.69178435 42.47341175 32.11717924 H 43.99208838 42.64838046 32.60638120 H 44.55058662 41.54862071 34.81936709 H 46.24638709 41.30953621 34.33017310 NAME = C4O2S4:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/C4O2S4/c5-3-1-2(8-9-3)4(6)10-7-1 # SMILES : O=c1ssc2c1ssc2=O # Smarts: Unknown # Reference code: ZAVHEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.39412325 19.67725193 21.63625240 C 17.74841240 20.62785667 22.30090980 C 18.78881484 21.60747808 22.02222194 S 16.97232128 21.03311704 23.90714469 S 20.85139546 23.19088295 21.02823935 S 18.09531006 22.70989603 24.36876506 O 20.42959349 24.54674806 23.29913163 C 20.07530429 23.59614335 22.63447420 C 19.03490188 22.61652192 22.91316208 NAME = C13H9NO3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H9NO3/c14-7-11-12(9-5-6-16-13(9)15)8-3-1-2-4-10(8)17-11/h1-4,9H,5-6H2/t9-/m1/s1 # SMILES : N#Cc1oc2c(c1[C@H]1CCOC1=O)cccc2 # Smarts: Unknown # Reference code: QEDTOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.55608126 48.68040215 37.60309084 H 54.42097621 49.03249316 36.58235742 O 52.78484987 50.09999468 38.52916009 O 53.67885208 48.69829953 44.18288233 O 54.83134425 50.19268531 42.94562609 N 50.35572050 51.92412287 40.19801403 C 52.29286237 50.27326124 39.80805822 C 52.93110086 49.48081596 40.73235637 C 53.91401916 48.74256836 39.98558162 C 54.89627153 47.78868389 40.30282071 H 55.05118179 47.45776852 41.32881732 C 53.77639091 49.16181470 38.64683925 C 51.23569624 51.18717909 39.98887388 C 52.61302206 49.40139122 42.18420075 H 51.96445630 50.25290234 42.45348988 C 53.84995953 49.51541762 43.09850246 C 52.39153853 48.03360279 44.12469547 H 51.69620060 48.57490311 44.78414215 C 51.96268006 48.08955847 42.65729915 H 50.87414663 48.08251785 42.53392799 H 52.37570999 47.23927409 42.09800985 H 56.45599172 46.55684475 39.49316186 H 56.15701618 47.32033105 37.16276630 C 55.68456686 47.29330571 39.27180950 C 55.51665864 47.73035501 37.94283016 NAME = C38H22FNO2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C38H22FNO2/c39-22-18-16-21(17-19-22)28(20-40)36-35-34(37(41)42-36)33-27-11-2-1-8-23(27)26-12-7-15-31(32(26)33)38(35)29-13-5-3-9-24(29)25-10-4-6-14-30(25)38/h1-5,7-19,25,28H,6H2/t25?,28-,38-/m0/s1 # SMILES : N#C[C@H](C1=C2C(=C3c4ccccc4c4c3c([C@]32c2ccccc2[C@@H]2C3=CCC=C2)ccc4)C(=O)O1)c1ccc(cc1)F # Smarts: Unknown # Reference code: QENZIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.42141824 31.36172695 13.61698994 H 32.50537399 30.85706346 13.31157806 C 33.80057490 32.54905999 12.98192216 H 33.17530450 32.95648082 12.18742533 F 40.40155840 23.58480063 18.55342760 C 38.17479640 26.15374471 19.82426843 H 37.19696094 26.23917275 20.29724015 C 38.66727307 24.89442930 19.48676282 H 38.09662227 23.98908924 19.68558936 C 39.91689100 24.80756373 18.88394862 C 40.68845895 25.93101752 18.61276901 H 41.66475899 25.82275977 18.14372810 C 40.18290524 27.18314531 18.95742925 H 40.77635789 28.07230854 18.74980683 C 38.92783029 27.30251021 19.56191757 C 38.38486501 28.70008324 19.86796633 H 39.23486072 29.38979749 19.96876317 C 37.52971140 29.21571456 18.74398780 O 36.37046044 28.50020518 18.50936267 O 34.68103302 28.63189274 16.98212002 C 37.65294381 28.75871801 21.13904226 N 37.07551204 28.81378627 22.14544461 C 37.70228647 30.24560406 17.87228033 C 36.56180992 30.21700475 16.98859943 C 35.72011494 29.08152633 17.39984327 C 36.37641932 31.17097536 16.02362968 C 35.37158710 31.47832626 15.01533189 C 34.20146341 30.81380890 14.63992694 C 34.97144257 33.22382652 13.35231597 H 35.25450193 34.14936845 12.85039298 C 35.75844624 32.69221414 14.36692630 C 37.01523695 33.16509217 14.96556552 C 37.82777179 34.27401342 14.76088992 H 37.58910438 35.02810079 14.01103643 C 38.97748482 34.40878036 15.55738095 H 39.62505803 35.27355025 15.41306270 C 39.31906154 33.46701838 16.53286527 H 40.22075585 33.61338559 17.12741001 C 38.50941176 32.34149471 16.74576064 C 37.37519099 32.22384782 15.95425254 C 38.85124331 31.23539893 17.75729319 C 40.15004504 30.54822183 17.31805195 C 40.37673712 29.79315754 16.17538737 H 39.57876342 29.62223472 15.45220911 C 41.64907514 29.24870777 15.97466120 H 41.84565334 28.64683040 15.08795447 C 42.67280348 29.46843052 16.90432078 H 43.65859771 29.03769476 16.72998281 C 42.44504343 30.22969931 18.05310177 H 43.24634435 30.39069220 18.77466517 C 41.17289533 30.77065539 18.26062559 C 40.62575561 31.55673553 19.36932283 C 41.20738118 31.99739914 20.56108279 H 42.25542297 31.79387739 20.78197908 C 38.48252340 32.51810719 20.01475056 H 37.42932660 32.71106358 19.80977294 C 39.26738842 31.82266508 19.10452632 C 40.41702712 32.69644729 21.47532169 H 40.85309846 33.03961805 22.41312164 C 39.06734308 32.95342207 21.20789690 H 38.46511743 33.48990366 21.94018410 NAME = C30H18O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C30H18O2/c31-29-23-17-9-7-15-21(23)25(19-11-3-1-4-12-19)27(29)28-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)30(28)32/h1-18H # SMILES : O=C1C(=C(c2c1cccc2)c1ccccc1)C1=C(c2ccccc2)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: QEXJUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.03115688 40.86002761 33.67449961 C 24.72211878 39.76168979 34.44797998 H 24.74289860 39.06037192 33.61472788 C 27.15240866 37.66360785 34.82500380 C 26.18512443 36.77420248 34.32384063 H 25.14609759 36.88088169 34.63291614 C 26.55335677 35.72419151 33.48687843 H 25.79392264 35.03063925 33.12605725 C 27.88926391 35.55209320 33.11854952 H 28.17444263 34.73213498 32.45976231 C 28.85826679 36.43379155 33.60180865 C 28.49519928 37.47569081 34.45035064 H 29.25499600 38.16174575 34.82345243 O 27.66129405 36.20467352 37.62207406 O 27.00065034 40.90042571 38.50412974 C 28.55342226 38.48096900 37.51932783 C 28.54059538 37.01227081 37.86743566 C 27.44785208 39.13974407 36.86467440 C 26.73453971 40.32879972 37.46104625 C 25.60412743 40.62831611 36.52677221 C 24.66640213 41.64282220 36.56452076 H 24.66967346 42.36635852 37.38014854 C 23.72477670 41.71413589 35.52281065 H 22.96988883 42.49987941 35.52353280 C 25.63797635 39.67916842 35.49000183 C 26.78047152 38.75610096 35.72687416 H 29.90283680 36.30854206 33.31700865 C 29.81229592 36.76685342 38.61769780 C 30.33030566 35.59056409 39.12558707 H 29.77816726 34.65592080 39.02385078 C 31.58285543 35.63846069 39.76254409 H 32.01870036 34.72969278 40.17658659 C 32.27504558 36.84450933 39.85714153 H 33.25022690 36.86678144 40.34387628 C 31.74311182 38.03654786 39.33184306 H 32.31027187 38.96403870 39.40027893 C 30.49482090 37.99161741 38.72261351 C 29.68926618 39.04474645 38.04770598 C 30.10902489 40.44216693 37.91995904 C 30.61349407 41.15279355 39.02373746 H 30.66706881 40.66616521 39.99678005 C 30.98647570 42.48823993 38.89689782 H 31.35389308 43.03038619 39.76811764 C 30.88154429 43.13495639 37.66374501 H 31.17825965 44.17900466 37.56588481 C 30.39076924 42.43803604 36.55768606 H 30.30821476 42.93423984 35.59078621 C 30.00349055 41.10716222 36.68488276 H 29.62263907 40.56733683 35.81844721 NAME = C28H38B2O:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C28H38B2O/c1-15(2)25-26(16(3)4)30(28-23(11)19(7)14-20(8)24(28)12)31-29(25)27-21(9)17(5)13-18(6)22(27)10/h13-14H,1-12H3 # SMILES : C[C]([C]1[C]([C](C)C)B(OB1c1c(C)c(C)cc(c1C)C)c1c(C)c(C)cc(c1C)C)C # Smarts: Unknown # Reference code: QEYNUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 2.25335636 57.45743415 46.91659524 H 3.91080769 57.46349786 46.28230356 H 3.04000428 58.98555134 46.47669508 H 6.18768767 58.56556613 46.84783895 H 5.18250755 60.01850594 46.86234860 B 6.78406737 59.53897541 50.23546303 C 7.18693705 61.04022449 50.43691409 C 6.39877218 62.00624900 50.99404342 C 6.95097767 63.24480311 51.64414645 C 4.90289333 61.88682128 51.08971758 C 5.41052447 58.83965622 49.95091821 C 4.66220395 58.28693447 51.00836718 C 3.43873687 57.64752065 50.73410473 C 3.00302443 57.57764145 49.40809882 C 3.72974214 58.11749263 48.34418779 C 4.95087760 58.76092128 48.62209041 C 5.15799671 58.40205323 52.42843036 C 2.60454111 57.04465755 51.83359094 C 5.77534567 59.34889730 47.50300150 H 7.82744219 63.17601288 48.94943355 H 6.44518775 63.41856279 52.60619506 H 4.43062532 62.81168806 50.72203880 H 6.07776893 58.99712463 52.49338660 H 3.15783902 56.27370493 52.39102401 H 2.05479931 57.07795542 49.19439628 H 4.50369228 61.04305609 50.52137088 H 4.58464513 61.77995826 52.14000547 H 4.41169736 58.87924743 53.08189657 H 1.69825173 56.57839426 51.42831478 H 5.37838627 57.41630379 52.86597184 H 6.62309697 59.93302218 47.88589884 H 2.29072833 57.79940461 52.57114971 H 6.76068258 64.14281685 51.03317182 B 9.07333570 59.53897490 50.53453315 O 7.92870101 58.74091710 50.38500101 C 8.67046610 61.04022459 50.33308514 C 9.45863083 62.00624886 49.77595520 C 8.90642529 63.24480199 49.12585027 C 10.95450960 61.88682092 49.68028089 C 10.44687898 58.83965618 50.81907701 C 11.19519721 58.28693300 49.76162743 C 12.41866487 57.64751967 50.03588825 C 12.85437976 57.57764157 51.36189348 C 12.12766421 58.11749396 52.42580535 C 10.90652825 58.76092229 52.14790422 C 10.69940212 58.40205081 48.34156486 C 13.25285875 57.04465594 48.93640106 C 12.65073782 57.99944636 53.83316638 C 10.08206230 59.34889930 53.26699412 H 8.02996087 63.17601439 51.82056269 H 9.41221562 63.41856117 48.16380178 H 11.42677758 62.81168806 50.04795878 H 13.60405336 57.45743812 53.85339576 H 9.77963011 58.99712262 48.27660969 H 12.69955969 56.27370366 48.37896869 H 13.80260505 57.07795509 51.57559432 H 11.94660336 57.46350182 54.48769092 H 12.81740556 58.98555548 54.29329543 H 11.35371057 61.04305632 50.24862849 H 11.27275810 61.77995674 48.62999319 H 11.44570068 58.87924396 47.68809699 H 14.15914841 56.57839225 49.34167616 H 10.47901133 57.41630099 47.90402491 H 9.66972194 58.56556877 53.92215848 H 10.67490149 60.01850893 53.90764505 H 9.23430999 59.93302349 52.88409788 H 13.56667094 57.79940286 48.19884192 H 9.09671980 64.14281623 49.73682433 NAME = C19H35BrO3Si:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C19H35BrO3Si/c1-8-9-14(21)15(20)16(22)19(23-24(5,6)7)12-13-10-11-18(19,4)17(13,2)3/h13-15,21H,8-12H2,1-7H3/t13-,14+,15-,18-,19+/m1/s1 # SMILES : CCC[C@@H]([C@H](C(=O)[C@]1(C[C@@H]2C([C@@]1(C)CC2)(C)C)O[Si](C)(C)C)Br)O # Smarts: Unknown # Reference code: QEZBIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.50517355 23.89506146 16.40555126 H 7.60496627 23.63632667 18.55002166 H 9.16763091 23.57193424 17.73888647 H 6.51652154 24.37549125 16.39061736 H 8.09332034 24.32519118 15.58253801 H 7.36118492 22.82804671 16.18962852 H 12.85243626 21.57644693 19.08432799 H 12.98524798 23.22084658 18.41180220 Si 13.46861815 23.20228532 20.85331507 O 11.83976095 23.35003487 21.26414641 C 11.13267207 24.29894690 22.05347062 C 9.77211313 23.66586214 22.60376719 C 10.83442848 24.39147975 24.48220794 C 9.07588920 22.71204453 21.64783356 C 10.22368355 23.05181171 23.99309518 C 11.21481693 21.88393888 23.91614519 C 9.05407828 22.55897157 24.86361343 C 13.43392775 22.50824351 19.11549513 H 11.28565179 24.36136576 25.48315277 H 10.38383300 24.17133712 19.49824964 H 7.89803699 24.48309591 23.34947942 H 12.76856631 24.14611098 23.49243508 H 8.59761832 23.23410048 20.80923861 H 9.77964220 21.98212940 21.23024551 H 8.28098285 22.16383533 22.17202798 H 10.73347335 20.99772911 23.47897326 H 11.54188280 21.60827909 24.92924707 H 12.10183715 22.09380536 23.32037417 H 8.59057595 21.66416598 24.42507766 H 9.43613779 22.26878721 25.85256721 H 8.26280327 23.29795174 25.02425890 Br 11.73350292 25.97447783 18.43555916 C 8.42425055 25.58377997 18.07039256 H 9.64107669 27.48058653 20.35072413 H 9.07738100 26.04854113 17.31677187 H 7.46609336 26.12417116 18.02642562 O 10.96357129 26.67044077 21.53091226 O 8.98092333 27.27167554 19.65796497 C 8.90104632 24.85171143 23.10027580 C 9.65404229 25.37908954 24.35395146 C 11.84591382 24.72510755 23.37370708 C 10.86137600 25.51828423 21.13357096 C 10.39202296 25.24369129 19.70143891 C 9.00562270 25.87027646 19.45512101 H 8.34766904 25.37100407 20.20092536 H 8.75320266 25.63194777 22.34609123 H 9.01507526 25.36988591 25.24605977 H 10.00769857 26.40857313 24.21836900 H 12.11249598 25.78791355 23.35287936 H 14.45216848 22.28074847 18.76972631 C 14.32424514 21.96151255 21.98041742 H 13.80357699 20.99455416 21.99156380 H 15.34324625 21.78683687 21.60386644 H 14.41418064 22.31439124 23.01652492 C 14.38722710 24.83637206 20.94957323 H 15.39506774 24.70155331 20.52989806 H 13.88988513 25.62606830 20.37354676 H 14.50401351 25.18335409 21.98433259 NAME = C26H23NO5:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C26H23NO5/c28-22-25-16-8-9-17(11-16)26(25,23(29)32-22)21-19-15-7-6-14(10-15)18(19)20(25)27(21)24(30)31-12-13-4-2-1-3-5-13/h1-9,14-21H,10-12H2/t14-,15+,16+,17-,18-,19+,20-,21+,25-,26+ # SMILES : O=C(N1[C@@H]2[C@H]3[C@@H]([C@H]1[C@]14[C@]2(C(=O)OC1=O)[C@H]1C=C[C@@H]4C1)[C@@H]1C[C@H]3C=C1)OCc1ccccc1 # Smarts: Unknown # Reference code: QIBFAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 3.69673304 9.41413152 21.88216262 H 2.66364717 14.07348907 20.48850656 H 1.98958220 9.88530628 27.21973167 C 2.61899913 10.76950426 25.26355102 H 2.55142234 9.90179806 24.61259281 H 0.98252936 12.28718106 26.59169535 C 2.88610589 13.05103947 20.79379786 C 1.87966713 12.08298560 20.78606590 H 0.86852066 12.34908264 20.47841796 C 2.17344534 10.77245356 21.16824119 C 3.46636056 10.43106788 21.56485727 C 5.18756592 10.05926889 26.83324225 H 4.96965255 9.00998279 26.62144691 C 3.98360464 10.90636330 27.38616433 C 2.53088268 10.72742588 26.77792047 C 2.93764679 12.02409707 24.90696760 H 3.16607155 12.38517143 23.90802353 C 3.07567782 12.84156448 26.17649979 H 3.03400237 13.93017918 26.07313305 C 4.36088961 12.35149050 26.96765417 C 5.73149222 12.14784715 26.22057826 H 5.98351385 12.91525559 25.48636908 C 6.80484772 11.82304930 27.29497637 H 6.75431007 12.53740718 28.12561388 C 8.32117938 11.67856950 26.90250995 H 8.84907644 12.63748199 26.86673227 C 8.46338615 10.78779871 25.68323866 H 8.66542847 11.14201539 24.67493184 C 8.13373297 9.53911912 26.05031008 H 8.00875896 8.67609118 25.40022811 C 7.76924534 9.57615016 27.52217706 H 7.79338653 8.61741991 28.05074198 C 6.42109157 10.35905585 27.72622687 H 6.16255568 10.28423869 28.78943320 N 5.50360484 10.82751642 25.63532428 C 1.97793639 12.15444549 27.02998764 H 1.95125748 12.46100872 28.08521695 C 8.74730694 10.67652591 28.00464663 H 8.54912691 11.02985047 29.02705180 H 9.79713382 10.37306080 27.90891255 C 4.46844227 13.11277392 28.27224949 O 4.21302747 12.25024526 29.35386276 C 3.89793753 10.95589874 28.89723508 O 4.70399139 14.27487578 28.45811752 O 3.59514790 10.09127822 29.67198850 C 5.57998229 10.36677035 24.36782110 O 5.35143821 9.21336591 24.02962367 C 5.85287822 11.05759787 22.10169331 H 6.08837308 9.99666933 21.95733869 H 6.62309009 11.67717746 21.62760726 O 5.95983826 11.37386772 23.51832543 C 4.47984121 11.39871393 21.58797306 C 4.17842859 12.70844295 21.19208605 H 4.96324584 13.46679223 21.20409511 NAME = C24H30P2Se4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C24H30P2Se4/c1-23(2,3)21-19-20(30-25(21,27)17-13-9-7-10-14-17)22(24(4,5)6)26(28,29-19)18-15-11-8-12-16-18/h7-16,25-26H,1-6H3 # SMILES : CC(C1=C2[Se][P@](C(=C2[Se][P@]1([Se])c1ccccc1)C(C)(C)C)([Se])c1ccccc1)(C)C # Smarts: Unknown # Reference code: QIBJOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 180, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.22484449 26.04413426 30.43040098 C 10.96993479 27.08396857 28.68740590 H 10.86602596 26.21961348 28.03161895 H 7.07756308 27.00512828 39.62172042 H 7.51675055 26.70455288 37.19014413 Se 12.43003078 32.39601247 30.63570127 P 11.45454692 30.73154507 31.48378618 H 14.12082745 30.12796380 31.07501877 H 13.62720878 28.42200018 31.23716937 C 11.24349015 29.29287719 30.36849199 C 10.73968247 28.08670256 30.87537185 C 11.46149307 28.28839019 28.18305877 H 11.74202229 28.36861662 27.13299928 C 11.60324508 29.39407172 29.02317094 H 12.00460307 30.33882596 28.65328760 Se 10.33470535 32.78373994 37.78463927 Se 11.76059576 29.91346940 35.94586248 Se 9.33356698 31.13400435 32.20811961 P 9.92237484 31.01524166 36.71516060 C 9.02954424 29.71978494 37.65477533 C 8.78455127 29.89071250 39.01871406 H 9.13425329 30.80093966 39.50826410 C 8.08661381 28.90998482 39.72547314 H 7.89669785 29.04384670 40.79026344 C 7.62793273 27.76701903 39.06982054 C 7.87390062 27.59717532 37.70361606 C 8.57827401 28.56751048 36.99577225 H 8.77605780 28.43492861 35.93145573 C 9.09911587 31.18360301 35.09384076 C 7.68009651 31.80023789 35.04387644 C 6.97968762 31.84615414 36.42004169 H 6.02887692 32.38237262 36.29925137 H 7.56631248 32.38346852 37.17459539 H 6.74648734 30.84458833 36.80044550 C 7.79774127 33.25673908 34.53541015 H 8.28757303 33.32039296 33.55601454 H 8.37953800 33.85720909 35.24599324 H 6.79531676 33.69864848 34.44478022 C 6.75198197 30.95953908 34.13910283 H 5.73072961 31.35895995 34.20731462 H 6.73028434 29.91236220 34.46943864 H 7.02830746 30.97169563 33.07796908 C 9.89158818 30.86246441 34.02958489 C 11.25147427 30.30609188 34.13221271 C 12.09167355 30.10297919 33.07551374 C 13.53782181 29.55334481 33.12991181 H 12.88822172 27.48574138 33.44375206 H 10.45473407 28.01289321 31.92551896 C 14.13617316 29.25437655 31.73742923 H 15.18635809 28.96376959 31.87459923 C 14.43972832 30.61534689 33.80266089 H 14.08782690 30.89040847 34.80449749 H 14.46872170 31.52580090 33.19092492 H 15.46327647 30.22549256 33.89582272 C 13.58141882 28.21014710 33.89193092 H 13.33979153 28.29106442 34.95852457 H 14.59673453 27.79556012 33.82533638 NAME = C12H11N3OS2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H11N3OS2/c1-3-8-9(10-13-7(2)6-18-10)14-12-15(11(8)16)4-5-17-12/h4-6H,3H2,1-2H3 # SMILES : CCc1c(nc2n(c1=O)ccs2)c1scc(n1)C # Smarts: Unknown # Reference code: QIBNOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.82744735 27.41832462 31.78824542 S 41.55821590 21.53843827 30.57262323 C 41.71380445 21.74879294 28.88152418 H 41.59448410 20.91299511 28.19912393 C 41.98734257 23.06435636 28.56611926 H 42.07519905 22.84416229 26.42658451 S 41.11285644 22.14629593 35.65741953 H 41.19418825 23.32402424 37.83071828 N 41.55048322 22.82258732 33.06345509 C 41.52153255 23.18807080 34.30761472 C 41.89345442 23.78479110 32.14185225 C 42.60581492 26.17896138 31.50096913 H 43.27203668 26.87439192 32.02918650 H 43.14948530 25.73906758 30.65820689 C 41.39181766 26.95750931 30.96693558 H 41.71934487 27.75849402 30.29053899 C 41.87991341 23.24961876 30.77835764 N 42.07575037 23.89438854 29.65029063 C 42.17957851 23.62215384 27.19136093 H 43.17585021 24.07523922 27.09321689 H 41.44308282 24.41181079 26.98817363 C 41.34046506 23.46749773 36.76674410 C 41.69971523 24.60938337 36.13919708 H 41.90814962 25.58650357 36.56108809 N 41.80315452 24.45586270 34.76544767 C 42.17120317 25.51386979 33.86156821 C 42.21955606 25.10006900 32.47497849 O 42.40555400 26.62802760 34.32285618 NAME = C20H25NO3S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H25NO3S/c1-15-4-11-19(12-5-15)25(22,23)21-14-16(2)6-13-20(21)17-7-9-18(24-3)10-8-17/h4-5,7-12,16,20H,6,13-14H2,1-3H3/t16-,20-/m1/s1 # SMILES : COc1ccc(cc1)[C@H]1CC[C@H](CN1S(=O)(=O)c1ccc(cc1)C)C # Smarts: Unknown # Reference code: QIFQAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.29387669 20.09783194 23.54464060 H 15.11263972 19.42444002 23.26144787 H 13.92951318 20.59659934 22.63777598 H 13.47270303 19.47098052 23.92455900 C 19.01411888 23.83361414 25.52961661 H 18.32751128 23.00008500 25.30300482 C 18.77612986 24.93867306 24.49118676 H 19.52174148 25.73755740 24.64126016 H 18.94280598 24.54309249 23.47784683 C 17.35927334 25.51035644 24.60099832 H 16.63040203 24.72362199 24.35514134 H 17.19851047 26.31097796 23.86630667 C 17.03489145 26.01948805 26.01750167 H 15.95294774 26.20047353 26.08563059 C 17.73468780 27.31653598 26.43166020 C 18.83619637 29.42576564 25.90810707 H 19.24039209 30.12815477 25.18005262 C 18.25430393 28.22997073 25.50259221 H 18.20985729 28.01845104 24.43495513 C 20.44773215 23.30569589 25.49644278 H 20.70378867 22.91916690 24.50031444 H 20.59522791 22.49089976 26.21945800 H 21.16863541 24.10107893 25.73875896 C 15.50926447 22.93028621 26.56132576 C 16.11263410 21.67136846 26.50664286 C 15.72251304 20.76671974 25.52239032 C 14.73085434 21.09278865 24.58545501 C 14.13124203 22.35773101 24.66944194 H 13.34914423 22.62901582 23.95854589 C 14.50980197 23.27404017 25.64793413 H 14.02915809 24.24873399 25.71596838 S 16.09048066 24.14024486 27.73990211 N 17.32875756 24.95983690 27.00683501 O 16.67361413 23.41303018 28.84985101 O 15.02112874 25.09929454 27.93688049 C 18.66637658 24.36043670 26.92965185 H 18.72529644 23.57156526 27.68769422 H 19.39259423 25.13981604 27.22021031 C 17.81717715 27.65485107 27.78560019 H 17.41843584 26.96593165 28.52965413 C 18.39714566 28.84986139 28.21274580 H 18.43668589 29.06781690 29.27787635 C 18.91418217 29.74624213 27.26915015 H 20.19744041 30.58831360 29.51696234 H 16.87374446 21.40636254 27.23889814 O 19.50726773 30.94146799 27.56880117 C 19.59648567 31.31028268 28.94104651 H 20.09291565 32.28561851 28.95543160 H 18.59993762 31.40285074 29.40164244 NAME = C23H27NO3:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C23H27NO3/c1-16-21(25)22(26)24(15-19(27-16)23(2,3)4)20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16,20-21,25H,1-4H3/t16-,21+/m0/s1 # SMILES : C[C@@H]1OC(=CN(C(=O)[C@@H]1O)C(c1ccccc1)c1ccccc1)C(C)(C)C # Smarts: Unknown # Reference code: QIHNOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.11875778 37.17868583 23.05200022 C 26.46969421 37.12106716 22.30466548 C 24.50338767 38.59032874 22.91333009 C 24.15992425 36.16260715 22.41381082 H 26.32283608 37.34493620 21.23888841 H 26.91578706 36.11998746 22.38420864 H 27.18238259 37.84654326 22.71320497 H 24.32428618 38.82313997 21.85451357 H 24.02821510 36.41203290 21.35242277 H 23.16435643 36.18143606 22.87862913 H 24.54738942 35.13595988 22.46515917 O 26.23826313 37.84540281 25.01845460 C 25.36571538 36.91697615 24.53987401 C 24.77846893 35.88373422 25.18532365 N 24.82838425 35.44901067 26.52901980 C 25.85860249 35.66133852 27.39556574 C 27.05772602 36.43656826 26.86766829 C 26.64407121 37.85733785 26.39838342 C 23.58761318 34.84232846 27.08939967 C 22.60011042 35.94549669 27.42872398 C 21.95216039 36.70863189 26.44497180 C 21.12318924 37.77038079 26.80432349 C 20.92343825 38.08392119 28.15056378 C 21.55851097 37.32804602 29.13610289 C 22.39287799 36.26942338 28.77478258 C 23.07850203 33.69713755 26.22564221 C 21.71305723 33.48942213 26.00379961 C 21.27086862 32.39152808 25.26174350 C 22.18731063 31.48556909 24.73060742 C 23.55252459 31.67817020 24.95640112 C 23.99225783 32.77023079 25.70060372 O 25.84251293 35.31124242 28.58428915 O 28.01296582 36.53623828 27.89771151 C 25.62734823 38.55944256 27.28862319 H 24.13132506 35.25148649 24.58816149 H 27.48626810 35.91308944 25.99246581 H 27.57498236 38.44084762 26.38208979 H 23.54295708 38.64920495 23.44442369 H 23.92368657 34.41025513 28.04245662 H 22.09865771 36.47762845 25.39086631 H 20.27468434 38.91436606 28.42877285 H 21.41059210 37.56564943 30.18949339 H 22.90921334 35.69409790 29.54388557 H 20.98701399 34.18798587 26.41728789 H 21.84229513 30.63198829 24.14747622 H 24.27877424 30.97200671 24.55372735 H 25.05966040 32.91103229 25.87467923 H 27.57787419 36.08843763 28.66033390 H 25.99564922 38.57494571 28.32279991 H 24.64786627 38.06504488 27.27790786 H 25.16864619 39.35690485 23.32684303 H 20.62975628 38.35585974 26.02834986 H 25.49159547 39.59595429 26.95662312 NAME = C28H22O:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C28H22O/c1-28(29,26-22-14-6-2-10-18(22)19-11-3-7-15-23(19)26)27-24-16-8-4-12-20(24)21-13-5-9-17-25(21)27/h2-17,26-27,29H,1H3 # SMILES : CC(C1c2ccccc2c2c1cccc2)(C1c2ccccc2c2c1cccc2)O # Smarts: Unknown # Reference code: QIMCIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.24379449 59.40098574 67.28924287 C 46.61550525 59.60321732 67.12433940 C 47.61623497 58.79069823 66.43368683 C 47.47793791 57.59323446 65.72739957 C 48.62278254 56.94662362 65.26035076 C 49.88941995 57.48058259 65.51338751 C 50.03013460 58.68660011 66.21014765 C 48.89198766 59.36082434 66.65463757 H 43.45978055 60.12439738 68.26060646 H 44.73779422 58.56960815 66.79745468 H 46.49281854 57.15804762 65.55714044 H 48.53093667 56.00983272 64.71082571 H 50.77874271 56.95212051 65.17092366 H 51.03094383 59.06626543 66.41092562 H 51.32501874 60.21748593 68.47934609 O 48.39334496 61.87041958 65.26314535 C 50.64582333 63.46046572 63.99337414 C 51.17673306 64.61057955 63.39995714 C 52.15743604 65.36676537 64.05114236 C 52.63094944 64.97984423 65.30498909 C 52.10353111 63.83043539 65.89870073 C 52.43843710 63.17541488 67.16099425 C 53.38636016 63.51428372 68.12904563 C 51.65431959 62.00585766 67.28839326 C 50.69212972 61.89405226 66.11401403 C 51.10509059 63.07423675 65.25024103 C 49.15175530 61.92145978 66.47598963 C 48.79857527 63.25430647 67.12885773 C 48.74657299 60.68920559 67.38671212 C 47.27229323 60.67913093 67.75651109 H 48.43860847 60.95905786 64.92425535 H 50.82088128 64.92096546 62.41750355 H 52.55822438 66.26008140 63.57194237 H 53.40402869 65.56381906 65.80555564 H 50.86364681 60.95903860 65.55909099 H 49.36777956 60.73457084 68.29134380 H 49.87146951 62.88788844 63.48780046 H 49.14092654 64.07899849 66.49401232 H 49.27849534 63.35319957 68.11063910 H 47.71451092 63.34490509 67.24214138 C 53.56816053 62.67009854 69.22494119 C 52.82410117 61.49259357 69.33839583 C 51.87011784 61.15433738 68.37140918 C 46.55944221 61.51449475 68.61241310 C 45.18684466 61.30612487 68.78622454 H 52.99046997 60.82557689 70.18407101 H 47.05519075 62.31621888 69.15784807 H 44.62513458 61.95700890 69.45607922 H 53.98667514 64.41886291 68.02680735 H 54.30464212 62.92088088 69.98831922 NAME = C32H28S2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C32H28S2/c1-29-21-17-18-22-26-25(21)30(2,27(29)28-33-23-15-9-10-16-24(23)34-28)32(26,20-13-7-4-8-14-20)31(22,29)19-11-5-3-6-12-19/h3-16,21-22,25-26H,17-18H2,1-2H3/t21-,22+,25-,26+,29-,30+,31-,32+/m0/s1 # SMILES : C[C@@]12[C@H]3[C@H]4[C@@](C1=C1Sc5c(S1)cccc5)([C@]1([C@@]2([C@@H]3[C@H]1CC4)c1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: QIMGUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.74572795 24.41574552 35.79716926 H 21.23027059 25.27237276 36.05179252 C 22.91080533 21.18438107 36.21355214 H 22.35847321 21.88094242 35.58389733 C 23.54634274 23.29103157 40.33109241 C 22.05530492 23.47876691 40.51482940 C 21.42705226 22.62164704 39.35632914 C 22.53780674 22.72162969 38.18627662 C 23.65041020 23.66171206 38.84735163 C 21.69180330 24.73891803 39.62488175 C 20.78866448 23.87219338 38.68581105 H 19.71272410 24.08399976 38.69082577 C 21.51944535 23.58202684 37.36545322 H 20.90491710 22.92132855 36.73884505 C 22.99574431 25.07917457 38.90078375 C 21.36250955 23.44320208 41.86053914 H 20.28589255 23.61942010 41.72325777 H 21.46145330 22.47969652 42.37493791 H 21.74703570 24.23154771 42.52246623 C 20.73709143 21.32639750 39.59704326 C 21.26958531 20.37273003 40.48052913 H 22.19477114 20.58785331 41.01529945 C 20.63239771 19.15068691 40.68520304 H 21.06434709 18.42686570 41.37669883 C 19.44888012 18.85147434 40.00764488 H 18.95162600 17.89466685 40.16614499 C 18.90651577 19.78980066 39.12893098 H 17.98065286 19.56934788 38.59693898 C 19.54333264 21.01496578 38.93061791 H 19.10483660 21.74284138 38.24728417 C 23.08401499 21.46368541 37.57549694 H 21.21362939 25.58405178 40.13485847 C 22.76966822 25.74405124 37.54017066 H 22.16436071 26.64965053 37.69715667 H 23.72423932 26.08673117 37.11795568 H 23.62644724 25.72003804 39.53650101 C 23.43622774 20.02580080 35.63803522 H 23.28690317 19.83685502 34.57458853 C 24.14642233 19.11459329 36.41796859 H 24.55328709 18.20685850 35.97250376 S 26.20756579 22.63960636 40.79068947 S 24.13966349 22.47491852 42.90535383 C 24.48893052 22.88116116 41.20284336 C 26.74521434 22.10940179 42.36807198 C 28.07020964 21.77008454 42.65254926 H 28.82981716 21.83049491 41.87367584 C 28.40966531 21.35376319 43.94119710 H 29.44238989 21.08859062 44.16406206 C 27.43516735 21.27740501 44.93897942 H 27.70460832 20.95248432 45.94313705 C 26.10998101 21.61642732 44.65935720 H 25.34912645 21.55781789 45.43715022 C 25.76593897 22.03204292 43.37084492 C 24.99139380 23.65020333 38.13069939 H 24.85727544 23.90982589 37.07168576 H 25.67800277 24.38839075 38.56693557 H 25.47456851 22.66718771 38.15073926 C 24.33056514 19.37819379 37.77689332 H 24.88497841 18.67652253 38.40051095 C 23.80825249 20.53681061 38.34560986 H 23.97332906 20.72860085 39.40443700 NAME = C29H26N4S:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C29H26N4S/c1-20-14-16-21(17-15-20)25-27(34-29(32-25)33-18-8-3-9-19-33)26-23-12-6-7-13-24(23)30-28(31-26)22-10-4-2-5-11-22/h2,4-7,10-17H,3,8-9,18-19H2,1H3 # SMILES : Cc1ccc(cc1)c1nc(sc1c1nc(nc2c1cccc2)c1ccccc1)N1CCCCC1 # Smarts: Unknown # Reference code: QIVFAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.25206310 43.93655463 44.22619150 H 44.61300952 44.82707655 44.13450866 H 45.72035700 43.77431725 43.24237149 C 44.41797153 42.70992337 44.61972371 H 43.83974271 42.94107798 45.53107068 H 43.68199321 42.47948307 43.83644544 C 45.30973708 41.48937101 44.88567640 H 45.78497335 41.15676118 43.94918672 H 44.71406184 40.64515547 45.26263767 H 45.95998875 42.05900384 46.88151108 N 53.97844017 39.81728985 43.25220633 C 53.13839392 39.66789733 44.27009518 C 53.43053442 38.60774075 45.26550838 C 52.61225150 38.44227596 46.39421833 H 51.76682617 39.11476129 46.52770474 C 52.88574906 37.43933523 47.32203581 H 52.24411528 37.32096046 48.19556731 C 53.97909951 36.58995052 47.13811668 H 54.19283487 35.80623663 47.86531312 C 54.79868921 36.74988587 46.01718610 H 55.65310453 36.08925113 45.86807158 C 54.52757127 37.74975540 45.08706181 H 55.15567957 37.88602227 44.20846276 C 52.03824826 42.29579052 41.29127584 H 51.09839759 42.84165905 41.33302419 C 52.83682778 42.38018017 40.16906593 H 52.52435995 42.99585275 39.32613156 C 54.05658753 41.66928146 40.10678967 H 54.68491435 41.75564737 39.21988517 C 54.44038889 40.84506700 41.14300024 H 55.35470961 40.25432157 41.10230345 H 52.97880675 48.56552045 41.19769507 H 54.15300285 47.32657161 40.71968834 N 52.03579913 40.42639129 44.50527878 C 51.71003055 41.37664255 43.62881408 C 52.43141062 41.50131885 42.39128623 C 53.62227866 40.71438850 42.29423747 C 50.56770965 42.19749708 43.99692863 S 49.29531885 41.39557646 44.89841636 C 48.38226464 42.89443272 44.87841205 N 48.99617687 43.90533021 44.29085628 C 50.23041785 43.53804621 43.82412290 N 47.16353660 43.00462843 45.47067676 C 46.35727695 44.20696036 45.25395060 H 47.03035402 45.00680661 44.93067710 C 46.40864346 41.83408148 45.89862086 H 47.09832156 40.99327649 46.04730606 C 51.08959943 44.60002695 43.27103721 C 52.46981948 44.64177599 43.52354312 H 52.92418082 43.88381231 44.16054243 C 53.26029307 45.65009320 42.98382528 H 54.33001586 45.66161198 43.19933045 C 52.70759912 46.65516106 42.17672315 C 51.32528311 46.62429322 41.94998218 H 50.86580558 47.40329369 41.33897047 C 50.52596237 45.62119152 42.49219662 H 49.45129394 45.61562460 42.31416251 C 53.57607277 47.72354710 41.56894886 H 54.30171540 48.11405350 42.29531003 NAME = C19H20Cl2O10:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C19H20Cl2O10/c1-9(22)28-15-7-27-19(18(30-11(3)24)17(15)29-10(2)23)31-16(25)8-26-14-5-4-12(20)6-13(14)21/h4-6,15,17-19H,7-8H2,1-3H3/t15-,17+,18-,19+/m1/s1 # SMILES : O=C(O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COc1ccc(cc1Cl)Cl # Smarts: Unknown # Reference code: QIXRIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.57004577 50.65329232 50.71574646 H 31.53252476 51.49982379 50.02639007 H 30.71430276 50.67556676 51.39838596 H 31.51765273 49.71354652 50.14691279 C 31.83956048 54.38597914 51.92714809 C 30.55837472 53.84015534 51.85186729 C 30.01577116 53.14704284 52.92919509 H 29.02028267 52.71377213 52.85828557 C 30.75901979 53.00867711 54.10191357 H 30.32092193 52.45812992 54.93206006 C 37.01162270 45.75523186 53.75457502 C 37.09040148 44.32430784 53.29651781 H 36.20996689 43.75835842 53.62165255 H 37.10905349 44.29868434 52.19813578 H 38.00601082 43.86741118 53.68048032 C 34.53820581 47.93127919 50.47109935 C 35.34827004 48.27540500 49.25296827 H 36.40854053 48.04292386 49.40257328 H 35.27009019 49.35910933 49.08395352 H 34.95229336 47.74408448 48.38373277 Cl 34.16123490 54.92316879 53.19902688 O 32.81752864 53.51832513 55.33045375 O 31.87124155 50.34534158 56.72217414 O 33.39020784 50.93464337 55.11576914 O 34.69036283 49.13478299 55.57561112 O 32.77974903 49.81963557 52.55254587 O 33.86896586 51.27295743 51.17029951 O 35.21224723 48.31640259 51.59972288 O 33.43818547 47.42239284 50.47629668 O 35.74861749 46.24822301 53.54999394 H 32.27433873 54.90879227 51.07891706 C 32.03630996 53.56873763 54.21249512 C 32.57181631 54.25067099 53.10210057 C 32.40231812 52.67789243 56.39171608 H 31.38182466 52.89923347 56.73799577 H 33.09093096 52.89529002 57.22023072 C 32.49469147 51.17916500 56.10937004 C 33.61827050 49.57474269 54.77148658 H 32.70713960 48.98377821 54.97497943 C 33.98721229 49.55333019 53.28706108 H 34.72674496 50.33983444 53.08047265 C 34.53440076 48.18178877 52.86637223 H 33.69834406 47.47662780 52.74447188 C 35.54259006 47.64120229 53.87023227 H 36.49911073 48.17437137 53.78476354 C 35.01186790 47.77314129 55.30087749 H 34.13043232 47.12082318 55.44456886 H 35.78554969 47.48598490 56.02089401 C 32.86663051 50.66418953 51.47068504 O 37.91974273 46.40484184 54.22373746 NAME = C19H36O4Si:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C19H36O4Si/c1-12(2)10-15(20)11-16-13(3)17(14(4)18(21)22-16)23-24(8,9)19(5,6)7/h10,13-17,20H,11H2,1-9H3/t13-,14+,15+,16-,17-/m0/s1 # SMILES : CC(=C[C@H](C[C@@H]1OC(=O)[C@@H]([C@H]([C@H]1C)O[Si](C(C)(C)C)(C)C)C)O)C # Smarts: Unknown # Reference code: QIYYUS01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 30.92324638 37.74281691 39.87671999 C 30.99374642 37.34420450 41.71078360 H 29.98703592 37.21212809 42.13109271 H 31.49417887 38.14582092 42.27006731 H 31.55706108 36.41885566 41.89367243 C 30.09271087 36.33041293 38.94612814 H 29.04274944 36.23428974 39.25563181 H 30.58259795 35.36957159 39.15717692 H 30.10770447 36.48707063 37.85924744 C 30.05070730 39.41091186 39.55387668 C 28.63170226 39.38742775 40.15169374 H 28.01033220 38.58994694 39.71813739 H 28.11730544 40.34235126 39.95222135 H 28.64423984 39.24863707 41.24209803 C 29.96518364 39.65594643 38.03536856 H 30.95693219 39.63668032 37.56231486 H 29.52077521 40.64463530 37.83216290 C 30.86577291 40.54482806 40.20573684 H 31.89029636 40.59010806 39.81180047 H 30.93277956 40.43142783 41.29714819 H 30.38822527 41.51909624 40.00780830 O 32.47904275 37.97400945 39.30464890 H 35.25807288 37.16764163 37.66631279 C 34.14439632 38.93314957 37.12845574 H 33.54605001 38.47311365 36.32994439 H 35.00847608 39.41640892 36.65684825 H 33.53218233 39.71210830 37.60016119 C 34.73537938 36.45555332 40.69605772 C 33.81335821 35.95138527 39.59311638 H 32.93360985 35.54982634 40.11508110 C 33.35556396 37.06860907 38.64914817 H 32.84392397 36.61303240 37.78000973 C 34.56419325 37.87379831 38.15211865 C 35.26018369 38.50085158 39.36225984 H 34.60441432 39.27776760 39.78141532 C 36.62940450 39.09727152 39.05822265 H 37.31957189 38.29053316 38.76977267 H 36.54615084 39.78647301 38.20543454 C 37.23064692 39.86905661 40.23555284 H 37.21440888 39.21386972 41.11992887 C 38.62286799 40.34048852 39.94453337 H 38.68617544 41.07334309 39.13227966 C 39.76103334 39.98012338 40.56555514 C 39.84726184 38.97858859 41.68513355 H 40.37085803 39.41212998 42.55128293 H 40.44150435 38.10557675 41.37225883 H 38.87261489 38.61031759 42.02150033 C 41.08058000 40.56951423 40.14443521 H 41.77675161 39.78250320 39.81341035 H 41.57087588 41.08009597 40.98856370 H 40.96417603 41.29053440 39.32637985 C 34.48705148 34.77508985 38.86347716 H 33.81413999 34.36981405 38.09538193 H 34.72085180 33.97502777 39.57531639 H 35.42298633 35.07272032 38.37321538 O 34.87372604 35.86402752 41.74640357 O 35.49336249 37.55334759 40.45934795 O 36.35206474 40.99795287 40.46290001 H 36.74044517 41.51769847 41.18342686 NAME = C26H24FNO6:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C26H24FNO6/c1-17(2)26(34-31)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)25(30,33-26)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29)/t23-,24+,25-,26-/m1/s1 # SMILES : OO[C@]1(O[C@]([C@]2([C@@]1(O2)C(=O)Nc1ccccc1)c1ccccc1)(O)c1ccc(cc1)F)C(C)C # Smarts: Unknown # Reference code: QOFLED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.59033033 21.93740463 29.22132950 C 20.89761406 22.60988341 27.14952026 H 18.91214359 22.79308473 29.10387550 H 19.14754211 21.07979828 28.69925903 H 19.65385608 21.69236032 30.28755225 H 20.60019110 21.73069592 26.56478924 H 20.15554356 23.40051455 26.97664101 O 22.08323660 21.06502855 30.39553013 O 23.60962884 19.37247138 30.96263573 O 23.92278787 22.67618574 29.35107918 O 21.52946413 20.02585083 28.34208922 O 22.53355994 18.95735296 28.37161833 O 23.79833413 20.36841761 26.51912131 N 24.77879604 22.44439758 26.79020899 C 23.40213100 20.75228077 30.85947120 C 24.32427623 21.33843679 29.75194813 C 23.45956988 21.55572711 28.57257112 C 22.01165091 21.19370060 28.97317391 C 24.01359772 21.39622297 27.18019755 C 25.55097013 22.61624291 25.62574238 C 27.14075243 23.10759759 23.37384330 C 26.31352997 21.98536406 23.42637596 C 25.51541661 21.72818402 24.54082650 C 25.78082381 21.04957429 29.73784305 C 26.28807299 19.87516218 29.17000574 C 27.65895007 19.62268062 29.19592881 C 28.52955038 20.53595488 29.79318572 C 28.02615799 21.70544644 30.36586670 C 26.65632226 21.96225692 30.33970753 C 23.64510730 21.40353976 32.20102182 C 24.55228751 20.82943431 33.09865930 C 23.32077402 23.26201693 33.72550126 C 23.03687427 22.62197468 32.51996584 H 24.87733626 23.15851812 27.51169905 H 23.30266506 18.98644120 30.10925316 H 23.05956113 19.24270551 27.56348048 H 27.75835112 23.29556727 22.49650131 H 26.28308839 21.29207009 22.58604157 H 24.87386039 20.85350009 24.57965401 H 25.61122584 19.16089123 28.70358588 H 28.04795421 18.70997687 28.74542912 H 29.60075620 20.33622242 29.81179726 H 28.70156584 22.41909848 30.83717944 H 26.25554622 22.87023419 30.78973729 H 25.02247119 19.88123595 32.84712685 H 22.32866117 23.06341071 31.82216677 H 21.35099028 23.17308803 29.17987902 H 21.85471391 22.97384124 26.75195416 F 24.50718924 23.28533873 35.77233985 C 24.84767187 21.45844818 34.30714513 C 24.22491208 22.66629536 34.59678939 H 25.54677648 21.02413330 35.01972159 C 26.38086868 23.74704578 25.57654095 C 27.16973802 23.98893726 24.45690646 H 26.40723556 24.43351317 26.42463051 H 27.81063052 24.86979901 24.43250717 H 22.84933238 24.20544283 33.99555237 NAME = C22H24F3NO4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H24F3NO4/c1-20(2,3)30-19(27)26-14-21(28,22(23,24)25)29-18(16-12-8-5-9-13-16)17(26)15-10-6-4-7-11-15/h4-13,17-18,28H,14H2,1-3H3/t17-,18+,21+/m1/s1 # SMILES : O=C(N1C[C@](O)(O[C@H]([C@H]1c1ccccc1)c1ccccc1)C(F)(F)F)OC(C)(C)C # Smarts: Unknown # Reference code: QOHKUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 57.47673022 41.15769200 43.82284105 H 59.74087594 42.19397279 43.82308033 C 55.28864686 40.65152567 50.40597206 C 55.63411588 39.50628025 49.43814325 C 57.44203452 40.77444555 48.50397670 C 57.10507189 41.99826646 49.38224956 C 56.94942471 41.87484894 51.82276306 C 56.56651561 41.57728899 54.24127197 C 54.33739931 38.81775369 48.91529798 C 58.06475231 41.13736218 47.17829962 C 57.40172527 40.94032910 45.96390390 C 58.00490296 41.31760676 44.76288348 C 59.27314364 41.89736220 44.76167480 C 59.94311832 42.09040307 45.97165363 C 59.34424628 41.70858091 47.17029650 C 57.93906572 40.96002394 54.51757030 C 55.46914283 40.80938979 54.97889048 F 53.56200031 38.41347465 49.94798711 F 54.64454936 37.71892751 48.17860786 N 56.45055230 41.49394091 50.59666249 O 56.27411784 39.95757585 48.26324719 O 56.40837881 38.56651195 50.14587181 O 57.94116578 42.58125358 51.95507098 O 56.18914417 41.36752881 52.82509085 H 54.98165689 40.23383934 51.36571417 H 54.45091782 41.23283395 49.98823495 H 56.65544482 37.86278553 49.52012528 H 58.16046793 40.17216316 49.08642835 H 58.06129394 42.40655921 49.73063680 H 56.41345035 40.48569453 45.96084181 H 60.93789661 42.53562028 45.98244924 H 59.88027728 41.85611007 48.10966570 H 54.94778472 41.95562414 47.56647692 H 58.73406148 41.50521584 53.99930932 H 58.14074646 40.98771664 55.59689305 H 57.95782528 39.91058509 54.19512178 H 54.48011349 41.22132042 54.74066214 H 55.62219951 40.88189229 56.06315550 H 55.48125197 39.74872417 54.69710674 C 56.32889610 43.13873139 48.74246511 C 55.24955469 42.95696867 47.86543709 C 54.56121001 44.05747063 47.35259865 C 54.93681543 45.35356703 47.70617053 C 56.00990535 45.54528083 48.57785437 C 56.69776459 44.44604149 49.08962004 C 56.51222664 43.06740112 54.58481927 H 53.72786035 43.89764503 46.66822936 H 54.39833139 46.21046563 47.30139061 H 56.31539074 46.55356571 48.85782344 H 57.53190125 44.59556645 49.77635764 H 55.53338347 43.48620560 54.31632002 H 56.65260438 43.19815170 55.66637164 H 57.29281888 43.62622393 54.05947439 NAME = C13H10FNO4S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H10FNO4S/c14-11-3-7-13(8-4-11)20(18,19)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2 # SMILES : Fc1ccc(cc1)S(=O)(=O)Cc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: FACQOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.75204470 20.25569371 19.19660834 H 25.15428139 20.64575579 18.61022519 O 20.68378027 20.77753854 20.29789540 C 25.31621363 22.44112636 19.80088645 C 24.64640055 23.30823854 20.67702382 H 25.17816357 24.15605794 21.10758255 C 23.31421041 23.09029319 21.00940673 H 22.77576598 23.75180105 21.68363015 C 22.65931774 21.99079207 20.45934025 C 24.63288835 21.33527965 19.27326962 N 21.23714719 21.75718059 20.80122736 O 20.69630759 22.55777085 21.56661057 H 29.58872752 20.47528448 18.79815978 H 31.87267454 21.08500174 17.92264613 O 27.63994398 20.36962739 20.49182553 F 33.19421517 23.19027528 18.65818571 C 31.96782649 22.86839053 19.12312322 C 31.37051377 23.70313528 20.06377134 H 31.89754744 24.58888732 20.41375274 C 30.10569639 23.36820894 20.54094804 H 29.61403815 23.98366537 21.29293488 C 29.47535986 22.21402492 20.06837699 C 30.09150938 21.38281071 19.12917144 C 31.35636238 21.71148417 18.64771849 S 27.84405936 21.79840405 20.66870218 O 27.65766539 22.42828083 21.96594624 C 26.75634404 22.66960569 19.46562527 H 27.02943228 22.27087958 18.48093871 H 27.04124940 23.72718886 19.52482719 NAME = C32H21N:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C32H21N/c1-3-11-21(12-4-1)27-19-23-15-7-9-17-25(23)31-29(27)30-28(22-13-5-2-6-14-22)20-24-16-8-10-18-26(24)32(30)33-31/h1-20,33H # SMILES : c1ccc(cc1)c1cc2ccccc2c2c1c1c(cc3c(c1[nH]2)cccc3)c1ccccc1 # Smarts: Unknown # Reference code: QOMFIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.68721526 26.60936024 38.15373958 C 28.74992472 28.40876453 38.89025778 H 28.49793409 28.78151072 37.89751907 C 28.42244059 29.15267598 40.02508662 H 27.90512886 30.10705328 39.92383001 C 33.20698273 27.39425895 40.26720853 H 33.73096438 26.43872479 40.23433864 C 32.98757757 28.11456960 39.09183526 H 33.33098123 27.72199559 38.13479937 C 32.31748231 29.33703763 39.14926660 H 32.12481185 29.89768168 38.23452327 C 29.24676709 25.70645815 46.93374111 H 29.59539220 26.33899940 47.75200027 C 28.65372352 24.49298975 47.22604188 H 28.53520753 24.18145421 48.26353613 C 28.20330473 23.65465390 46.18451438 H 27.73558256 22.69960669 46.42273615 C 28.35135577 24.04345825 44.86741369 H 27.99608029 23.39947829 44.06157281 C 28.95832649 25.27752031 44.52945884 C 29.04968326 25.72241076 43.17929342 H 28.55033996 25.12982466 42.41166114 C 29.63458511 26.92210003 42.81931722 C 30.25273815 27.70065474 43.84986115 C 31.74099309 29.67984430 42.89005425 C 31.02823372 28.92189259 43.87380429 C 31.11816487 29.31356917 45.22766734 C 30.03645657 27.33622799 45.19701697 C 29.41677389 26.12294953 45.59297306 C 29.40887791 27.44643808 41.44981801 C 29.73097762 26.70747501 40.30358367 H 30.26171308 25.76162066 40.41072002 C 28.75499550 28.67987564 41.29201857 H 28.49657434 29.26147009 42.17688013 C 32.09312070 29.12807703 41.55849557 C 32.75784996 27.89239036 41.48761090 H 32.93207628 27.32925473 42.40442006 C 31.88025433 29.84326806 40.37240494 N 30.54005430 28.33299973 46.00468336 H 30.49328375 28.34291301 47.01375061 C 32.29157011 30.88674331 43.27893255 H 32.86133354 31.46388035 42.54951042 C 32.25760173 31.35854219 44.62260785 C 32.83332235 32.59881723 44.99114943 H 33.26346592 33.22654763 44.20934051 C 32.85920117 33.01354831 46.30840856 H 33.30500106 33.97290131 46.57021459 C 32.31182409 32.19634192 47.31985927 H 32.33391865 32.52842485 48.35752152 C 31.74562790 30.97765837 46.99762024 H 31.32064698 30.36168457 47.79207941 C 31.70034475 30.53460777 45.65535568 H 31.34281123 30.79064478 40.41018423 NAME = C26H26O5:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C26H26O5/c1-16-8-20(25(30-3)22(10-16)14-27)12-18-6-5-7-19(24(18)29)13-21-9-17(2)11-23(15-28)26(21)31-4/h8-15H,5-7H2,1-4H3/b18-12+,19-13+ # SMILES : COc1c(cc(cc1C=O)C)/C=C/1\CCC/C(=C\c2cc(C)cc(c2OC)C=O)/C1=O # Smarts: Unknown # Reference code: QONWOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.39651858 30.01552074 18.47849939 C 21.89896849 29.93254290 20.32489403 C 20.90008639 30.61351483 19.43158116 C 22.05012043 28.59862541 20.12992097 H 21.40118053 28.16266473 19.36529656 C 20.13459699 26.38043503 21.42239212 H 20.18728587 25.91575054 22.41991380 H 19.22679322 26.05045118 20.90766784 H 20.11808236 27.47547980 21.52758398 O 14.81540690 36.44179320 18.59453802 O 16.75220591 32.83931078 18.53503741 C 18.87486077 33.85269317 19.05275272 C 19.48090872 32.52841003 19.01684782 H 19.01763209 31.80165438 18.34734209 C 20.52158038 32.03700533 19.73595174 C 21.24299043 32.77287680 20.83631374 H 20.60088472 33.57130077 21.23449033 H 22.13957310 33.27561571 20.42880160 C 19.59587640 35.03278637 19.30708349 H 20.67251828 34.96451702 19.46002330 C 16.86319179 35.23395010 18.82121558 C 17.49008820 33.97733824 18.77604084 C 17.62757681 36.38002512 19.09365595 H 17.10484083 37.33738577 19.12141529 C 18.99785755 36.30079066 19.32361881 C 15.39918222 35.37043460 18.63494779 H 14.83636679 34.41344172 18.55289661 C 21.68384489 31.83077118 21.95628431 H 22.21262724 32.39614340 22.73676222 H 20.79835709 31.38072555 22.43251656 C 19.82474424 37.53167965 19.58833780 H 19.21037817 38.43881574 19.55544270 H 20.62626021 37.64018085 18.84377494 H 20.30497527 37.48563192 20.57621968 C 16.55198736 32.53174078 17.14540522 H 15.99422763 33.33218493 16.63412485 H 15.97089807 31.60453524 17.12032421 H 17.51296094 32.37791212 16.63047670 O 23.54613933 23.14425900 22.42813342 C 22.92731699 27.66309500 20.82357763 C 24.23609719 27.98274072 21.22056043 H 24.61589888 28.98165502 21.00531326 C 24.62364767 25.76000845 22.02346486 H 25.25087116 24.99428829 22.48272597 C 22.48112462 26.33423887 21.03864262 C 25.09808599 27.05192953 21.81923871 C 23.32471846 25.38709573 21.64170943 C 22.58804760 30.73026302 21.40243024 H 22.92475371 30.06051426 22.20659509 C 22.86337256 24.00068751 21.88815875 H 21.83042018 23.77394518 21.54323132 C 26.49968293 27.44725060 22.20413951 H 27.02690555 26.61914074 22.69169494 H 26.49908127 28.30145574 22.89587993 H 27.08489151 27.74539391 21.32230322 H 23.50155316 31.20084980 20.99465015 NAME = C18H24N6O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H24N6O2/c25-23-9-3-1-5-15(23)17-19-7-11-21(17)13-14-22-12-8-20-18(22)16-6-2-4-10-24(16)26/h1-6,9-10,17-20H,7-8,11-14H2/t17-,18+ # SMILES : [O-][n+]1ccccc1[C@@H]1NCCN1CCN1CCN[C@@H]1c1cccc[n+]1[O-] # Smarts: Unknown # Reference code: QORRUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.85253842 20.04000245 16.52772128 C 29.79623018 25.03645571 13.35584861 C 33.06667993 23.10130972 23.96160050 H 28.90224518 24.96966175 12.74287529 H 33.96066492 23.16810368 24.57457382 C 30.68261470 26.09434557 13.34711301 C 32.18029541 22.04341986 23.97033610 H 30.47979823 26.93208196 12.68138083 H 32.38311188 21.20568347 24.63606828 C 31.80533884 26.07933719 14.17792424 C 31.05757126 22.05842824 23.13952487 H 32.51288942 26.90564084 14.18587737 H 30.35002068 21.23212459 23.13157174 C 31.98315412 24.97204621 15.00289626 C 30.87975599 23.16571922 22.31455285 H 32.81610111 24.89873493 15.70226008 H 30.04680900 23.23903050 21.61518902 C 31.09090513 23.90857117 14.99852510 C 31.77200498 24.22919426 22.31892401 C 31.25953197 22.69618771 15.87200043 C 31.60337814 25.44157773 21.44544868 H 30.26011076 22.23749522 16.01127135 H 32.60279935 25.90027022 21.30617776 C 32.55992906 20.87255716 16.40502453 C 30.30298105 27.26520827 20.91242457 C 32.52210672 21.79674429 17.65199848 C 30.34080339 26.34102115 19.66545063 H 31.91914498 21.33734793 18.45946573 H 30.94376512 26.80041751 18.85798338 H 33.52418394 21.99642451 18.05922801 H 29.33872616 26.14134093 19.25822110 C 31.03309210 23.71432997 18.11071930 C 31.82981800 24.42343546 19.20672981 H 30.44188207 24.45825445 17.55535431 H 32.42102804 23.67951098 19.76209480 H 30.30932232 23.01831615 18.58851948 H 32.55358778 25.11944929 18.72892963 N 29.98221005 23.93434589 14.16268188 N 32.88070006 24.20341954 23.15476723 N 32.13251578 21.69664532 15.26321142 N 30.73039433 26.44112011 22.05423769 H 32.94454716 22.18430184 14.87846651 H 29.91836294 25.95346360 22.43898260 N 31.90322376 23.03890260 17.16071798 N 30.95968634 25.09886283 20.15673112 O 29.14466204 22.97381807 14.13109445 O 33.71824806 25.16394737 23.18635466 H 33.54925143 20.44203601 16.21298601 H 31.01037168 28.09776299 20.78972783 NAME = C25H33FO3S:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C25H33FO3S/c1-4-6-14-25(15-7-5-2)17-30(28)22-13-10-19(26)16-21(22)23(24(25)27)18-8-11-20(29-3)12-9-18/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3/t23-,24-,30-/m0/s1 # SMILES : CCCCC1(CCCC)C[S@](=O)c2c([C@@H]([C@@H]1O)c1ccc(cc1)OC)cc(cc2)F # Smarts: Unknown # Reference code: QOTNOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.20159235 27.84474226 25.21312387 C 7.03528061 24.09405420 27.07765052 H 14.22260079 27.60750309 25.54788839 H 12.59951120 26.93146325 25.31499248 H 13.25206946 28.08038726 24.14179061 H 6.33361100 24.19344638 26.25037279 H 7.39585038 26.19830467 27.26102018 F 5.88265708 25.95041765 32.95455815 O 10.66434470 25.65698662 31.04826231 C 11.09874603 28.61118712 30.31021452 C 11.57686123 27.39339240 29.49736490 C 10.65193176 26.14798561 29.70194301 C 9.15852779 26.34033449 29.30839373 C 7.44864851 26.14699762 31.20076870 C 6.72695205 26.73330331 32.23388900 C 6.82862140 28.08029376 32.55529373 C 7.69721735 28.86677409 31.79902076 C 8.43116826 28.28856228 30.76807710 C 8.32567062 26.92742812 30.44550891 C 11.64489064 27.69455592 27.97628884 C 12.60476584 28.80320909 27.53057133 C 12.99540995 27.06399578 30.04793572 C 13.75139973 25.89928426 29.39845034 C 8.54675988 25.08714256 28.71068056 C 8.82863406 23.80211577 29.18337139 C 8.23287419 22.66884482 28.62238397 C 7.32914988 22.81155433 27.56278192 C 7.63743278 25.20674936 27.64838459 C 6.94823298 20.45822318 27.40289679 H 11.56358872 25.35518594 31.24797537 H 11.01308419 28.37673070 31.37905112 H 11.04298164 25.36924488 29.02415827 H 9.14200730 27.09212353 28.50326474 H 7.32006037 25.08710280 30.99063975 H 6.23743024 28.49630309 33.36914274 H 10.64243576 27.96284984 27.61098244 H 11.90139803 26.75588632 27.46230253 H 13.63223074 28.58341219 27.86323387 H 12.91848321 26.89237291 31.13485065 H 13.61059056 27.97241965 29.95937004 H 13.86379016 26.07675676 28.31708718 H 13.17781091 24.96016240 29.48319684 H 9.51708685 23.67673427 30.01929020 H 8.47872259 21.68767865 29.02288687 H 8.01092183 20.18982560 27.28939924 H 6.65179538 20.33435880 28.45678592 H 6.34051211 19.79737678 26.77704238 C 12.61901646 29.01536508 26.00943608 H 13.20203897 29.92304888 25.79094871 H 11.59390440 29.22606023 25.66295121 S 9.49663840 29.38469304 29.80051660 O 9.45700885 30.73614738 30.45027694 H 11.79675816 29.45172225 30.19396128 H 7.82109610 29.93234376 31.99465113 H 12.32497501 29.75286268 28.01192122 C 15.13855877 25.68736011 30.01286624 C 15.91379399 24.53711113 29.37006378 H 15.03441687 25.50473455 31.09526232 H 15.71798031 26.62066048 29.92175744 H 15.37614168 23.58365137 29.47575443 H 16.06684067 24.71083152 28.29515698 H 16.90314433 24.41184830 29.82969881 NAME = C21H25NO3S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H25NO3S/c1-16-9-11-18(12-10-16)26(23,24)22-14-13-19(17-6-3-2-4-7-17)20-8-5-15-25-21(20)22/h2-4,6-7,9-12,19-21H,5,8,13-15H2,1H3/t19-,20-,21-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CC[C@@H]([C@@H]2[C@H]1OCCC2)c1ccccc1 # Smarts: Unknown # Reference code: QOZCOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.62668477 21.13465297 27.59533537 C 38.04694367 19.94814529 28.33488671 C 37.29985666 18.96018645 27.67562821 C 36.76754091 17.87786238 28.37527343 C 36.97108312 17.76027751 29.75197944 C 37.71253583 18.73412206 30.42096266 C 38.24314705 19.81536523 29.71519869 H 40.87905810 21.62219218 24.98361668 H 40.45286540 20.12986194 26.98054218 H 39.16341427 20.07564218 25.76869217 H 39.16922284 21.74464472 28.33518747 H 37.12734416 19.03432756 26.60077474 H 36.19050361 17.12152738 27.84268201 H 36.55419400 16.91434370 30.29819563 H 37.87888143 18.65358708 31.49543220 H 38.82144057 20.57563022 30.24382517 H 36.09933987 21.74864210 28.56877200 H 37.00115053 21.43211272 26.19899147 O 38.25952795 24.35868566 23.56824759 O 40.24665974 22.89074450 23.02575560 S 39.51062008 23.73307796 23.94602219 N 39.16607480 22.76789286 25.27616159 C 40.24874777 21.93442214 25.82297569 C 37.53417403 22.02705995 26.95802539 C 36.50525947 22.57229801 27.96568774 C 37.10069519 23.66397342 28.86207461 C 37.79560336 24.72219945 28.01013705 O 38.76925431 24.14178735 27.13979517 C 38.16638370 23.21785782 26.21396995 C 40.62192499 25.00651045 24.51304442 C 40.10521976 26.20387516 25.01540519 C 40.97736205 27.17211560 25.49851955 C 42.36690788 26.96706205 25.49856227 C 43.29658152 28.02872606 26.02097327 C 41.99829105 24.77960660 24.49423331 H 40.86900054 22.51655964 26.52667565 H 35.65727529 22.99387938 27.40135219 H 37.82638957 23.23296191 29.56830725 H 36.31204241 24.13610598 29.46680874 H 38.34181005 25.45082651 28.62320598 H 37.04774230 25.27634500 27.40661410 H 37.38788329 23.74527288 25.63759936 H 39.02944916 26.36761077 25.01747627 H 40.57404475 28.11033949 25.88320540 H 43.24377646 28.93818057 25.40481346 H 43.03146115 28.32042250 27.04698796 C 42.85894000 25.75958557 24.98876854 H 44.33819474 27.68619449 26.02431208 H 43.93540409 25.58356162 24.97007453 H 42.38834367 23.85252919 24.07768177 NAME = C22H28Cl2N4O4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C22H28Cl2N4O4/c1-25-15(19(29)27(3)17(11-23)21(25)31)9-13-5-7-14(8-6-13)10-16-20(30)28(4)18(12-24)22(32)26(16)2/h5-8,15-18H,9-12H2,1-4H3/t15-,16-,17+,18+/m0/s1 # SMILES : ClC[C@@H]1C(=O)N(C)[C@H](C(=O)N1C)Cc1ccc(cc1)C[C@H]1C(=O)N(C)[C@@H](C(=O)N1C)CCl # Smarts: Unknown # Reference code: QUBPAF01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.72333294 22.49285701 17.72809592 H 23.10666664 20.88345873 18.38992811 H 24.28892460 22.22363312 18.56042125 Cl 22.19901042 19.51765640 20.99351014 O 23.01296629 22.06992908 23.40685953 O 20.97026856 23.53335791 18.65504744 N 21.40689228 23.17230300 22.22208690 N 22.59392462 22.39397021 19.79149782 C 22.55484261 22.45232293 22.33177468 C 21.02334891 23.86816515 21.00348712 H 19.92604712 23.85307984 20.94006147 C 21.51337105 23.22015660 19.71478550 C 23.28108461 22.06571982 21.03436445 H 24.24814507 22.60818382 21.06475360 C 23.64425863 20.57915738 21.12714745 H 24.09317603 20.39820475 22.10745230 H 24.33489671 20.27890299 20.33389927 C 20.67510809 23.48884154 23.44129071 H 21.00649683 24.43592450 23.89512973 H 20.84449841 22.68831921 24.16683876 H 19.60627927 23.56411296 23.20565167 C 21.47502924 25.36859473 20.99566188 H 27.74692175 25.22712161 20.09842308 H 21.03309289 25.86726063 21.86927642 C 22.97298779 25.51168369 20.99893934 C 23.69459878 25.52021572 22.19921343 H 23.16417425 25.51122742 23.15183602 C 23.69560836 25.52184416 19.79469121 H 23.15590915 25.50492073 18.84662641 C 25.56350376 29.08576693 18.54703459 H 26.05966898 28.55754573 17.72809573 H 25.67632988 30.16694146 18.38993093 H 24.49407484 28.82676368 18.56041810 Cl 26.58398058 31.53274321 20.99351215 O 25.77003063 28.98046904 23.40685973 O 27.81273212 27.51704475 18.65504793 N 27.37610802 27.87809964 22.22208706 N 26.18907282 28.65642816 19.79149805 C 26.22815567 28.59807669 22.33177498 C 27.75965221 27.18223746 21.00348764 H 28.85695394 27.19732495 20.94006156 C 27.26962907 27.83024523 19.71478597 C 25.50191218 28.98467724 21.03436467 H 24.53485301 28.44221101 21.06475444 C 25.13873470 30.47123883 21.12714719 H 24.68981518 30.65219053 22.10745123 H 24.44809721 30.77149152 20.33389787 C 28.10789292 27.56156212 23.44129059 H 27.77650943 26.61447587 23.89512632 H 27.93849697 28.36208140 24.16684066 H 29.17672255 27.48629807 23.20565262 C 27.30797514 25.68180680 20.99566373 H 21.03608416 25.82327979 20.09842040 H 27.74991201 25.18314279 21.86927909 C 25.81001691 25.53871517 20.99894043 C 25.08840498 25.53018447 22.19921400 H 25.61882861 25.53917388 23.15183708 C 25.08739731 25.52855180 19.79469177 H 25.62709721 25.54547352 18.84662732 NAME = C24H21N3O3:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C24H21N3O3/c1-15-11-12-26-19(13-15)25-21-17-9-10-18(29-2)22(30-3)20(17)24(28)27(23(21)26)14-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3 # SMILES : COc1c(OC)ccc2c1c(=O)n(Cc1ccccc1)c1c2nc2n1ccc(c2)C # Smarts: Unknown # Reference code: QUCJOO01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.92463337 21.17860459 35.98228954 C 31.75155386 26.18058635 37.65954887 C 30.36902107 26.27469976 37.82710826 H 29.80398937 26.99729071 37.23836888 C 29.71150847 25.45097282 38.74113047 H 28.63168670 25.52381963 38.86815082 C 30.44669420 24.53079064 39.49146008 H 29.94340450 23.88244085 40.20882890 C 32.41782425 20.35096528 33.40980897 H 32.74780173 19.43861462 33.92880456 H 32.76003146 20.29049863 32.37005779 O 35.35073208 27.43597296 38.26719236 N 34.54765827 25.69176822 37.03097313 N 35.01082623 24.61294616 33.63123546 N 33.88586320 23.84307202 35.46645588 C 36.52210097 27.21341525 33.56659248 H 36.50995866 26.61395931 32.65805097 C 35.87665039 26.71611314 34.70472359 C 35.87087090 27.46583411 35.91750858 C 35.26076412 26.91912176 37.15303993 C 34.51144365 25.02160611 35.82436872 C 35.17437817 25.46825381 34.68571513 C 34.24257559 23.63616491 34.09437914 C 33.75828511 22.48566104 33.44057538 H 34.05394044 22.34917831 32.40135011 C 32.94308465 21.58339485 34.08971705 C 32.59002810 21.85378137 35.44620817 C 33.04830988 22.95542317 36.10991150 H 32.75213162 23.18971917 37.12538914 C 33.99723067 25.14287413 38.26704395 H 34.48161005 25.72638658 39.06394565 H 34.32056210 24.09765959 38.37609354 C 32.49361404 25.25927494 38.40423361 H 32.25666607 26.82860806 36.94365795 C 31.82720627 24.43584305 39.32189328 H 32.39640335 23.71245496 39.90982796 O 37.68656935 30.46180401 34.87684179 O 36.38719148 29.59556898 36.98798582 C 38.33012873 31.00669618 33.73060820 H 37.62930556 31.12343057 32.88862678 H 39.18527990 30.38966490 33.41065481 H 38.69181627 31.99308583 34.03727281 C 37.12737207 29.22253268 34.76438723 C 37.14999449 28.44844640 33.59508381 H 37.64396266 28.81870725 32.69893310 C 36.48266094 28.74353749 35.92734439 C 37.49236698 29.58601662 37.90280048 H 38.43529048 29.81788125 37.38469370 H 37.55869749 28.61491038 38.41282197 H 37.27811822 30.36764398 38.63888349 NAME = C21H31NSi:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H31NSi/c1-16(2)19-13-10-14-20(17(3)4)21(19)22(23(5,6)7)15-18-11-8-9-12-18/h8-17H,1-7H3 # SMILES : CC(c1cccc(c1N([Si](C)(C)C)/C=C/1\C=CC=C1)C(C)C)C # Smarts: Unknown # Reference code: QUFSEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.41834416 37.23123910 34.80894029 C 48.01275774 35.27674410 34.00265677 H 47.35746603 34.57512703 34.51404781 C 48.47908183 35.46412480 29.08138192 H 48.96807112 36.08866200 28.31999119 H 48.47217446 36.02039499 30.02692819 H 47.43752586 35.31012618 28.76616395 H 49.33205088 38.21753978 33.17494714 C 49.16258816 33.29814904 27.94162578 H 48.12662820 33.13719313 27.61169438 H 49.63388866 32.31389181 28.06580111 H 49.69131802 33.81693276 27.12947507 C 49.02280710 34.89863813 33.02051485 C 49.66628353 36.13114633 32.59007356 H 50.46582962 36.22068647 31.86436983 C 49.07413348 37.16510108 33.27334727 C 49.20491399 33.57860453 32.67604759 H 48.55251587 32.86155797 33.18490731 N 50.06794277 32.99432158 31.79796890 C 50.99618092 33.79638077 31.04059647 C 52.27722938 34.04992452 31.57358629 C 53.18339083 34.77067489 30.78752167 H 54.18137536 34.97924544 31.17452907 C 52.82893498 35.23779956 29.52560071 H 53.55010244 35.79574149 28.92810763 C 51.54764226 35.00745056 29.03407225 H 51.27136850 35.40046114 28.05506208 C 50.60387253 34.29201676 29.77964667 C 52.66857319 33.60741664 32.97520561 H 51.80485149 33.08811773 33.40910159 C 53.84740121 32.62098511 32.96524620 H 53.63096343 31.73615164 32.35167064 H 54.07011927 32.27806856 33.98543963 H 54.76059189 33.08420982 32.56552773 C 52.95609364 34.81737088 33.88128909 H 53.82973929 35.38637174 33.53222363 H 53.16537574 34.48304541 34.90713280 H 52.09533523 35.49688871 33.91137908 C 49.19098487 34.11004813 29.24653644 H 48.62526661 33.54744632 29.99976471 Si 50.03978465 31.20491982 31.58489335 C 50.41822906 30.39717891 33.23727086 H 51.43598637 30.63551996 33.57286333 H 50.33798005 29.30442054 33.14763616 H 49.71912688 30.71825559 34.02114625 C 48.33034619 30.69643313 30.99726502 H 47.54284161 31.02819859 31.68721242 H 48.26928885 29.60112303 30.92533452 H 48.11000671 31.11364843 30.00597880 C 51.33877126 30.76143742 30.31435481 H 51.14276488 31.23302843 29.34374021 H 51.33699285 29.67151354 30.16987332 H 52.34489219 31.06014453 30.63275039 NAME = C20H38N4Si2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C20H38N4Si2/c1-11-12(2)16(6)19(9,15(11)5)25(21,22)26(23,24)20(10)17(7)13(3)14(4)18(20)8/h21-24H2,1-10H3 # SMILES : CC1=C(C)C(=C([C@]1(C)[Si]([Si]([C@]1(C)C(=C(C(=C1C)C)C)C)(N)N)(N)N)C)C # Smarts: Unknown # Reference code: QUJRUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.74939418 21.22993903 24.61877612 H 23.17294370 21.74180338 23.10693194 H 24.25144203 22.46312661 21.35982878 C 24.03084989 20.42181196 27.04151496 C 22.88799833 19.47533525 26.83660702 H 22.76478601 18.79805363 27.69598989 H 23.02328434 18.84801091 25.94714942 H 21.93090301 20.01088718 26.72705493 C 23.01340200 21.48193705 29.19271820 H 22.86070374 20.52472451 29.71490861 H 22.03883054 21.75036815 28.75355795 H 23.25241628 22.23968709 29.94853228 Si 23.61420251 23.40814022 24.78688860 C 23.47892720 24.87519495 23.49185796 C 24.31094232 25.99679704 24.05013154 C 25.39011255 25.17956286 22.18185822 C 24.23210874 24.45231357 22.25974095 C 21.99334659 25.21441690 23.27785072 H 21.42389139 24.34675300 22.92057414 H 21.52398071 25.55450029 24.21091326 H 21.89362615 26.02390215 22.53939705 C 23.75366375 23.44275204 21.25672755 H 22.67346256 23.26826552 21.33850807 H 23.94980760 23.77981535 20.22934165 N 22.69177160 23.81444878 26.20644395 H 21.67688856 23.76980862 26.15746468 H 23.02398266 23.41704626 27.08125453 C 23.90403042 26.81976985 25.23001928 H 23.04693840 27.47021014 24.98797221 H 23.58897384 26.18769535 26.07247248 H 24.71731168 27.47309775 25.57030595 N 26.78084087 22.73772183 24.12403758 H 27.79571955 22.78243821 24.17302126 H 26.44859786 23.13506239 23.24921096 C 25.56887899 19.73229657 25.10036583 H 26.42598736 19.08190979 25.34250000 H 25.88399133 20.36441326 24.25796560 H 24.75568367 19.07892007 24.75996811 Si 25.85835977 23.14396419 25.54357666 C 25.99362037 21.67689298 26.83859129 C 25.16177061 20.55521606 26.28022241 C 24.08234141 21.37230917 28.14840734 C 25.24027677 22.09968133 28.07064453 C 27.47921006 21.33779655 27.05274199 H 28.04854154 22.20549355 27.41013334 H 27.94871403 20.99781677 26.11971075 H 27.57892412 20.52827392 27.79115545 C 25.71850772 23.10929886 29.07370204 H 26.79873705 23.28373932 28.99217799 H 25.52209328 22.77231856 30.10106226 C 25.44180964 26.13006678 23.28873527 C 26.58479954 27.07639706 23.49354138 H 26.70806870 27.75361674 22.63411837 H 26.44964357 27.70378588 24.38297342 H 27.54182224 26.54071195 23.60307884 C 26.45892275 25.06982031 21.13742668 H 26.61162263 26.02700293 20.61518114 H 27.43353049 24.80134040 21.57647599 H 26.21976350 24.31205954 20.38166949 N 26.64337911 24.50700895 26.31608404 H 26.72319504 25.32215608 25.71176645 H 26.29954799 24.81027702 27.22357970 H 25.22079485 24.08893810 28.97040726 NAME = C8H5Cl4NO(2):GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C8H5Cl4NO/c9-8(10,11)7(14)13(12)6-4-2-1-3-5-6/h1-5H # SMILES : ClN(C(=O)C(Cl)(Cl)Cl)c1ccccc1 # Smarts: Unknown # Reference code: ZOFROB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.67321800 35.06594208 42.01786237 C 20.64156514 34.61515921 43.13454843 Cl 20.89717655 35.37492355 44.73214937 Cl 20.74118228 32.82383901 43.28429384 Cl 19.01438085 35.04612979 42.58025683 Cl 24.03210317 35.62786753 41.04114158 C 23.71931443 34.82949607 43.55969538 C 24.02861771 33.49805583 43.84599582 H 23.70665201 32.71368429 43.16449675 C 24.74138654 33.19576095 45.00592747 H 24.97277511 32.15747798 45.24092332 C 25.16497561 34.21885780 45.85453429 H 25.72448899 33.97913754 46.75830959 C 24.88294297 35.55241296 45.54226988 H 25.22167007 36.35211910 46.19999346 C 24.16418353 35.86193748 44.39256486 H 23.92791888 36.89332114 44.13511417 N 23.00378767 35.15969609 42.36518823 NAME = C28H25FPS3:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C28H25FPS3/c29-28-23-8-7-9-24(28)20-33-18-22-15-14-21(17-32-19-23)16-27(22)30(31,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-16,30H,17-20H2 # SMILES : Fc1c2CSCc3ccc(CSCc1ccc2)cc3P(c1ccccc1)(c1ccccc1)[S] # Smarts: Unknown # Reference code: QUWPAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.03279197 42.14901371 21.81679933 H 30.53816305 35.38290976 21.86279553 P 29.24512342 38.08549009 25.85188222 S 30.07607348 38.49584841 27.58228356 S 26.17480267 43.13433786 23.22400874 F 28.56839680 41.77535886 26.58794043 C 26.53381400 41.38768204 22.76572836 H 25.75950903 40.74468320 23.20406400 C 26.81910907 43.27062773 24.93709291 H 26.25233016 44.11778665 25.34927346 H 26.53077607 42.38315913 25.51092546 C 28.30452238 43.52599143 25.01719406 C 28.90763593 44.54222281 24.26861756 H 28.27909727 45.17304105 23.63976196 C 30.28864100 44.71911542 24.28234663 H 30.74107076 45.52045682 23.69896811 C 31.09361081 43.84756609 25.01079830 H 32.17932185 43.93576594 24.96433302 C 30.53854069 42.81479460 25.77505240 C 29.14353592 42.72483624 25.79726284 C 31.41130919 41.81532721 26.49242086 H 30.82802870 41.03247132 26.99067628 H 32.01762511 42.31124314 27.26378939 H 31.71675248 38.81105031 25.34849174 C 30.41880547 39.98922682 24.08081992 C 29.23160868 39.42639792 24.59174835 C 27.99352992 39.88694131 24.12174451 H 27.07512914 39.47801856 24.53951584 C 27.89450104 40.87783436 23.14518432 C 29.07927340 41.37560842 22.58387053 C 30.31023967 40.93785957 23.05043211 H 31.22494979 41.37683744 22.65086427 C 30.01243476 36.66908340 24.97577000 C 30.61220376 35.65852605 25.73622306 H 30.64914166 35.76395735 26.82108826 C 30.55430962 35.45558368 22.95028335 C 29.98670635 36.56521517 23.57787119 H 29.53281936 37.35426230 22.97850794 C 27.48218813 37.61203059 26.03510609 C 26.86951839 36.66806860 25.20111925 H 27.44497675 36.16514494 24.42498354 C 25.51815370 36.36182964 25.36822323 H 25.04939801 35.61926031 24.72248264 C 24.77171450 36.99958822 26.36015004 H 23.71642266 36.75862447 26.48838959 C 25.38156233 37.93892267 27.19503790 H 24.80442948 38.43354215 27.97624149 C 26.73348093 38.24041856 27.03919871 H 27.22662852 38.95542041 27.69832326 C 31.17343957 34.54947528 25.10486045 H 31.64121566 33.76681389 25.70200345 H 31.59194873 33.58243480 23.21977457 S 32.67632010 41.02331756 25.42082640 C 31.77434482 39.63179422 24.62585916 H 32.45436863 39.32802129 23.81700336 C 31.14567424 34.44641444 23.71223251 NAME = C30H26N2O3:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C30H26N2O3/c1-31-18-25(21-12-6-3-7-13-21)28-19-32(17-22(26(28)33)16-20-10-4-2-5-11-20)30(35)24-15-9-8-14-23(24)27(34)29(28,30)31/h2-16,25,35H,17-19H2,1H3/b22-16+/t25-,28+,29-,30-/m0/s1 # SMILES : CN1C[C@H]([C@]23[C@@]41C(=O)c1c([C@@]4(O)N(C2)C/C(=C\c2ccccc2)/C3=O)cccc1)c1ccccc1 # Smarts: Unknown # Reference code: QUYHAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.28961306 29.06021455 20.98997469 C 44.52737023 28.03792787 21.90556104 H 44.59076997 29.77259560 18.97294426 H 43.71061373 29.93180063 21.29523365 H 44.10231616 28.11099850 22.90447986 H 44.92786570 27.18151959 25.15083236 H 45.60479919 21.65121701 29.08977931 O 46.20959385 23.51477955 24.04756345 O 49.15351084 27.83706281 26.19086818 O 49.15282901 24.94249580 22.51571857 N 46.93475346 27.20116545 25.67485059 N 49.98278864 25.41573551 25.44706966 C 45.71453084 26.80411298 20.20060568 C 45.48372737 27.82973015 19.29017757 C 45.26737326 26.89707104 21.53517736 C 45.64286198 25.82048671 22.44227234 C 45.89961254 27.13186783 24.63291704 C 45.94023374 25.88065936 23.76410234 C 46.54770830 24.64830436 24.35556755 C 47.64778413 24.95061776 25.37530086 C 46.97987132 25.93314352 26.39789606 C 48.75689030 25.86413438 24.76830511 C 48.32974954 27.33223788 25.16794088 C 48.43282477 28.13187421 23.89044490 C 48.23677747 29.49950422 23.71462496 C 48.31773186 30.01979550 22.42101652 C 48.59331135 29.19306279 21.32062031 C 48.81057012 27.83061014 21.49963359 C 48.73017844 27.31110069 22.79479018 C 48.89024426 25.90440338 23.22180467 C 49.85559721 23.96334731 25.65650823 C 48.36598500 23.69213679 25.92861108 C 51.26195089 25.79315024 24.83919267 H 46.27226308 25.91784665 19.89556532 H 45.85200710 27.74066001 18.26813390 H 45.84017889 24.85623649 21.96487656 H 45.96608917 28.03110391 24.00898437 H 45.97851981 25.61494440 26.71488966 H 47.59717834 26.03206469 27.29823496 H 48.01679123 30.14148808 24.56686856 H 48.63425482 29.62553675 20.32134764 H 49.03233355 27.17098960 20.66103288 H 50.17362273 23.41652530 24.75019053 H 50.51045914 23.64864034 26.48105306 H 48.03384914 22.84874810 25.30882805 H 46.32775291 22.15221169 26.76699596 H 52.06891106 25.52928621 25.53515132 H 51.44884272 25.27841685 23.87978685 H 51.29797930 26.87718240 24.67497694 H 49.69342549 27.05752816 26.46863703 C 47.99588930 23.37608365 27.36275192 C 46.88021919 22.56507140 27.61272103 C 46.47323924 22.28753180 28.91786864 C 47.17825190 22.81725483 30.00001545 C 48.29159073 23.62552414 29.76447910 C 48.69484712 23.90249968 28.45767995 H 46.86392692 22.59998499 31.02070348 H 48.84875688 24.04571492 30.60212582 H 49.56093058 24.54511243 28.29090493 H 48.15752657 31.08602003 22.25960082 NAME = C5H2N4:GW5000.v0 # Number of atoms: 11 # Common name: Unknown # InChI=1S/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9) # SMILES : N#Cc1[nH]cnc1C#N # Smarts: Unknown # Reference code: ZORTAB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.38072101 12.96237439 11.32648147 N 16.69092703 14.21871507 11.57950012 C 15.76736604 14.96838997 10.89175162 C 14.87697482 14.13614945 10.20599484 C 13.77486639 14.41280384 9.37597455 N 12.86077941 14.63543745 8.68720457 H 14.86342868 12.00503537 10.16430784 H 16.90539000 12.09388205 11.71066936 C 15.75919396 16.38609767 10.90638697 N 15.73762845 17.54985454 10.90725992 NAME = C24H20N4O3:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C24H20N4O3/c1-15(29)21-12-14-27-22(21)11-8-19-7-10-20(26-24(19)27)9-6-18-5-4-13-25-23(18)28(16(2)30)17(3)31/h4-14H,1-3H3/b9-6+ # SMILES : CC(=O)N(c1ncccc1/C=C/c1ccc2c(n1)n1ccc(c1cc2)C(=O)C)C(=O)C # Smarts: Unknown # Reference code: RACTUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.59777100 45.78620637 48.05059376 C 32.39566385 44.62493069 47.75198733 C 32.60423122 42.20611934 47.66838403 H 32.20325479 41.19657993 47.71047436 C 31.81938342 43.31996409 47.81348205 H 30.74626453 43.22471006 47.97879112 C 32.33038134 47.04355118 47.81646959 H 31.78229872 47.97925682 47.92289994 N 34.43673504 45.93352903 47.47253073 N 34.55898350 43.61844797 47.38870057 O 33.81124187 39.40622109 47.41237757 C 33.79798721 44.77515326 47.53924092 C 33.99730184 42.33895860 47.45094691 C 35.92054291 43.52128001 47.16485560 H 36.52955502 44.41137238 47.07585128 C 36.23669029 42.18513158 47.08483212 H 37.23569913 41.80032341 46.91091076 C 35.04648618 41.41644746 47.26167896 C 34.90218215 39.95718717 47.25144415 C 36.15816379 39.13134870 47.03274644 H 36.90463385 39.33597929 47.81380435 H 36.62481009 39.37332370 46.06689342 H 35.89357004 38.07006301 47.05233932 C 38.73568924 47.95442561 45.04105390 H 39.02218298 47.25733346 44.24939868 H 39.35511126 48.85894898 44.99178023 H 37.69205116 48.26389222 44.89148629 N 38.62844910 48.02649719 47.51218128 N 38.96290627 50.33930938 47.24742520 O 39.25377416 46.07784856 46.43801982 O 38.40841707 48.38379469 49.74542257 C 33.72873786 47.06930758 47.61124640 C 34.45557415 48.33212256 47.54871119 H 33.85477961 49.24096698 47.62168350 C 35.80164612 48.37057568 47.43051297 H 36.29116765 47.39719729 47.40198396 C 38.07669285 49.35675109 47.36041486 C 36.67050871 49.52758144 47.34450790 C 36.21857086 50.85357977 47.21993078 H 35.14935265 51.06359600 47.19495266 C 37.13292912 51.89193608 47.11784868 H 36.80075950 52.92492303 47.02190742 C 38.49647111 51.58827552 47.12724942 H 39.24776481 52.37489897 47.03333154 C 38.90897640 47.24609658 46.36608009 C 38.78716423 47.62025348 48.87362260 C 39.41337114 46.28886144 49.17934106 H 39.54382636 46.23903282 50.26456293 H 40.37156018 46.15918831 48.66368684 H 38.77029571 45.46813939 48.83786270 NAME = C27H21N3O4:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C27H21N3O4/c1-17-24(27(32)29(28-17)20-8-3-2-4-9-20)25(19-11-14-21(15-12-19)30(33)34)26-22-10-6-5-7-18(22)13-16-23(26)31/h2-16,25,28,31H,1H3/t25-/m0/s1 # SMILES : Oc1ccc2c(c1[C@H](c1c(C)[nH]n(c1=O)c1ccccc1)c1ccc(cc1)N(=O)=O)cccc2 # Smarts: Unknown # Reference code: RAFKIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.01817618 31.50723396 33.04343768 C 26.16478809 30.17378293 33.32261409 C 25.49112485 29.00844770 32.64372469 H 24.77186700 29.45731178 31.94332631 C 26.43045703 28.16891028 31.76921874 C 26.46934164 28.39147214 30.35197471 C 25.75935942 29.43645622 29.69678099 H 25.14937608 30.12831528 30.27210394 C 25.81697021 29.61753910 28.32915490 H 25.25559907 30.43337731 27.87274526 C 26.59133375 28.76172368 27.52014623 H 26.63210620 28.91239797 26.44194313 C 27.29081200 27.73247968 28.11293774 H 27.89306121 27.05329711 27.50714605 C 27.25075936 27.52162365 29.51242730 C 27.96235676 26.44925081 30.10726117 H 28.53983228 25.78014669 29.46772648 C 27.93997368 26.26401379 31.46251123 H 28.49592698 25.45898179 31.94138030 C 27.20556627 27.13524509 32.31180240 C 24.60140166 28.16561647 33.56161429 C 24.03616554 26.98139454 33.06239598 H 24.30109938 26.64337307 32.06092605 H 22.72089196 25.30479365 33.45408337 O 27.28364745 26.84634451 33.62746453 C 28.62128772 31.82844629 35.47084096 C 28.99326171 31.10697123 36.61496358 H 28.47123840 30.18835917 36.86650914 C 30.04352254 31.57406843 37.40131954 H 30.33258845 31.00767929 38.28615568 C 27.14903034 30.06440596 34.38568225 C 23.16082734 26.22540566 33.82986564 C 22.84502797 26.66167971 35.11617098 C 23.38278794 27.83375342 35.63865358 H 23.11572335 28.14190249 36.64664119 C 24.25530549 28.58095537 34.85286838 H 24.67716812 29.49878899 35.25901372 N 27.54594583 31.37559691 34.67611252 N 21.91637474 25.86481087 35.94150765 O 27.60241852 29.05914572 34.96145872 O 21.65563141 26.27974987 37.07443765 H 27.27625958 27.68182825 34.18853140 C 25.10889754 32.23071803 32.11173544 H 25.59571694 32.40699616 31.14196012 H 24.19301079 31.65643695 31.93429725 H 24.81608500 33.20864309 32.51821583 C 30.71609882 32.75344517 37.07486828 H 31.53209716 33.11224350 37.70077188 C 30.33728855 33.46586269 35.93694375 H 30.86115666 34.38120345 35.66278478 C 29.29914427 33.00732813 35.12784665 H 29.03496957 33.54484728 34.21875793 N 26.92869051 32.24603502 33.78208516 H 26.61095804 33.11388537 34.21617232 NAME = C19H36O3:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C19H36O3/c1-13(14(12-20)9-11-18(2,3)22)15-7-8-16-17(21)6-5-10-19(15,16)4/h13-17,20-22H,5-12H2,1-4H3/t13-,14-,15-,16+,17+,19-/m1/s1 # SMILES : OC[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC[C@@H]2O)C)CCC(O)(C)C # Smarts: Unknown # Reference code: RAJDIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.16187759 39.84223081 43.63558157 C 44.96829664 38.42176406 45.85804665 O 43.76947020 39.82946190 43.27283412 H 42.93804918 40.17384111 46.48623704 H 46.53993545 39.68063083 45.19768725 H 45.67275385 39.01477014 43.10410823 H 45.53993549 37.53450228 45.55473833 H 43.90891492 38.20142536 45.65004139 H 43.36641283 39.04386652 43.67376394 C 45.55070769 40.18562619 49.99075110 C 43.30152232 40.13421610 51.23941081 C 44.78014890 40.52492283 51.28121913 C 42.53808295 40.22326241 52.57299736 C 45.51827747 40.29689707 47.42209770 O 47.47304021 39.31525316 51.13588294 C 47.05614769 40.33569908 50.21376077 C 45.16401913 38.77742680 47.35370088 C 43.04478634 39.19782422 53.59488467 H 45.38575573 39.11225898 49.80689416 H 43.20314894 39.09884800 50.87468751 H 45.28386582 39.99381412 52.10152711 H 46.61788748 40.39289704 47.37178627 H 48.40503426 39.46672460 51.34994737 H 47.59828788 40.22650742 49.25813982 H 45.95541093 38.16719398 47.80695352 H 44.24915955 38.57243759 47.92858543 H 42.43442188 39.23091684 54.51002421 H 44.08498528 39.39069389 53.88947768 H 42.98462669 38.18428497 53.17790941 C 44.99274110 40.85659837 46.05593444 C 43.46528261 41.06114226 46.11058857 C 45.75750678 41.16819298 43.15040801 C 45.68312619 42.12900962 45.52676413 C 45.38697504 42.36537890 44.03507589 H 43.21465613 41.89340842 46.78285970 H 43.05001197 41.28787348 45.12382438 H 46.85332773 41.05105120 43.13058313 H 45.43939560 41.34036694 42.11228174 H 45.37787809 43.01654100 46.09704100 H 46.77271132 42.02479595 45.67369038 H 44.32088512 42.60118356 43.90225473 H 45.93630360 43.25436306 43.69116195 O 41.17722284 39.89013256 52.19929673 C 45.04434703 40.95815617 48.73626141 C 42.56810590 41.64207616 53.15662721 C 45.37409680 42.45671407 48.81851745 H 40.64257768 39.89098095 53.00945706 H 43.94719522 40.86071107 48.75409817 H 42.75225786 40.76368016 50.52323921 H 44.88312959 41.59902846 51.50491631 H 47.28952722 41.33698502 50.61914042 H 42.19904990 42.36668696 52.41892155 H 43.58128126 41.93765436 53.46081870 H 41.92661298 41.70474873 54.04832933 H 46.43024539 42.65843724 48.58840324 H 45.16933878 42.85698853 49.82060356 H 44.77108933 43.04313781 48.11591453 NAME = C14H12F2O2S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H12F2O2S/c1-10(11-2-4-12(15)5-3-11)19(17,18)14-8-6-13(16)7-9-14/h2-10H,1H3/t10-/m1/s1 # SMILES : Fc1ccc(cc1)[C@H](S(=O)(=O)c1ccc(cc1)F)C # Smarts: Unknown # Reference code: FACRAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.54435219 35.10248239 28.54120856 C 22.72999975 37.50689978 28.55135473 C 21.35611828 37.56930972 28.76363974 C 20.55789901 36.43262867 28.86001205 H 19.48479674 36.53594854 29.01066109 C 21.16394074 35.18399153 28.74411333 H 20.56722810 34.27374210 28.78557306 F 20.77062877 38.78303529 28.87327105 S 23.31798898 33.49237624 28.40272554 O 24.63939790 33.68412334 27.81881350 C 23.53294640 32.95362534 30.16839691 H 22.50236360 32.97677500 30.55195084 C 24.40866195 33.93798120 30.93981696 H 25.39224703 34.05874013 30.47038771 H 23.93861253 34.92674335 31.00321305 C 24.01532275 31.52509640 30.15087957 C 25.36548586 31.20488839 29.94668895 H 26.09621242 31.99553491 29.78535246 C 25.79098135 29.87846050 29.92464512 H 26.83588607 29.61881459 29.76421857 C 24.84888859 28.87316809 30.10689663 C 23.50138248 29.14971229 30.30242774 H 22.79283637 28.33412966 30.43516131 C 23.09475564 30.48189336 30.31774626 H 22.03890822 30.71608699 30.45506787 F 25.25807546 27.58024610 30.09322918 C 23.32902872 36.25369048 28.44184055 H 24.39886142 36.15864606 28.26344572 H 23.30782237 38.42586167 28.47028443 H 24.55883463 33.56456530 31.96103047 NAME = C17H17NO4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H17NO4/c1-3-22-16-11-8-14(12-17(16)21-2)5-4-13-6-9-15(10-7-13)18(19)20/h4-12H,3H2,1-2H3/b5-4+ # SMILES : CCOc1ccc(cc1OC)/C=C/c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: QEDYOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.05296761 45.03294148 51.63359230 C 42.39356253 45.65767167 50.08869036 O 32.77882975 47.39022850 54.75539043 O 41.98110335 48.31097638 47.63726074 C 40.22487967 46.68171830 50.49265568 C 41.66257161 47.50087330 48.68443663 C 37.25409387 46.22415588 52.93983169 N 33.57840520 46.51166376 55.09889039 C 34.84203389 46.41084161 54.35886996 C 38.96415264 46.81560223 51.20045255 H 38.32058211 47.61476713 50.82159732 C 40.48261163 47.56163950 49.41541118 H 39.72657334 48.30281651 49.16148402 C 35.09435981 47.29852177 53.30859105 H 34.34759501 48.04892734 53.05962375 C 36.28664166 47.20247809 52.61125592 H 36.47085269 47.90065126 51.79596210 C 42.64330732 46.52988285 49.02344427 C 38.52033199 46.07395494 52.24563477 H 39.15531089 45.27133661 52.62928113 C 36.95929289 45.34731740 54.00825544 H 37.68970120 44.58447857 54.28025234 C 35.76925867 45.43186830 54.71569793 H 35.54198037 44.75717302 55.53773767 C 41.03008293 49.29973244 47.25709721 H 40.07778268 48.84483035 46.94057254 H 41.47733541 49.82930979 46.41041949 H 40.83987030 50.01387510 48.07430054 O 33.38657170 45.71252179 56.02258220 H 43.13442478 44.90940707 50.36104202 C 44.79327967 45.58007094 48.55625519 H 44.38273362 44.55977951 48.46708936 H 45.13993727 45.72030277 49.59435664 H 46.73062835 45.08909999 47.76031247 H 45.57010775 45.66316749 46.53883674 O 43.76457353 46.53734138 48.26184384 C 45.91961426 45.80397713 47.56919097 H 46.32453800 46.81937557 47.66196099 NAME = C27H23N3O2:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C27H23N3O2/c31-27-23(19-11-4-1-5-12-19)25-26(32-27)24(20-13-6-2-7-14-20)30(21-15-8-3-9-16-21)28-22-17-10-18-29(22)25/h1-9,11-16,24,26H,10,17-18H2/t24-,26+/m0/s1 # SMILES : O=C1O[C@H]2C(=C1c1ccccc1)N1CCCC1=NN([C@H]2c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: RARKIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.02203643 23.70019002 19.21785207 H 21.32338192 22.31229497 20.28359218 C 21.60905120 24.22059089 21.26418139 H 21.53715552 25.28734286 21.00012640 H 20.78522000 23.98933505 21.94769896 C 19.11847294 27.38577739 24.07860696 H 18.30884834 28.11387558 24.03083021 C 20.29815017 27.59926133 23.36248434 H 20.41878047 28.50202476 22.76317597 C 21.33468324 26.66999894 23.42754407 H 22.27392741 26.85921331 22.90615524 C 22.31443901 24.54533882 24.27278869 C 21.20265059 25.50209585 24.20011363 C 20.02250479 25.30983578 24.93613159 H 19.92274160 24.42458098 25.56277725 C 18.98893010 26.24274096 24.87069940 H 18.07692359 26.07743932 25.44443905 C 23.85597624 23.48849015 20.99522868 C 23.15125601 23.31471476 19.66353048 H 23.48174267 22.39946866 19.16092989 H 23.40548889 24.15889863 19.00262630 C 23.06357682 23.98393789 23.27418282 H 24.34273537 22.25803367 23.59321911 C 25.59290624 24.02539922 23.40907627 C 25.50424629 25.54197117 23.48658542 C 25.24090109 27.70829783 22.42519170 H 25.15815276 28.30430671 21.51611485 C 25.38914134 26.32383735 22.33121716 H 25.42808809 25.85012598 21.35099469 C 27.32369296 23.18252411 21.84663365 C 27.66413597 22.32237467 20.78791609 H 26.87150702 21.91838210 20.16409894 C 28.99617034 21.99832570 20.55183569 H 29.23836285 21.32309758 19.73070008 C 30.01613497 22.51566890 21.35493487 H 31.05656698 22.25463384 21.16619715 C 29.68001721 23.37983158 22.39599524 H 30.45995126 23.81295326 23.02231070 C 28.35059935 23.72267305 22.64118020 H 28.12826353 24.44160332 23.42722184 N 22.89427907 23.94369458 21.92772908 N 25.97142361 23.50123241 22.10110733 N 25.12742152 23.28876189 21.06522823 C 22.93523190 24.16304294 25.54617580 C 24.26992326 23.32433060 23.86071894 H 26.35289789 23.67123974 24.11915406 C 25.50047627 26.17491632 24.73718561 H 25.60621235 25.58161432 25.64524481 C 25.34068932 27.55673382 24.83004227 H 25.32373868 28.03114281 25.81086359 C 25.20392503 28.32794352 23.67477663 H 25.08075660 29.40821761 23.74839379 O 22.61498521 24.39290188 26.68784689 O 24.10764418 23.43308349 25.26768303 NAME = C11H11NO2(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H11NO2/c1-2-4-8(5-3-1)10-11-9(14-12-10)6-7-13-11/h1-5,9,11H,6-7H2/t9-,11+/m0/s1 # SMILES : C1C[C@H]2[C@@H](O1)C(=NO2)c1ccccc1 # Smarts: Unknown # Reference code: RATGOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.33944639 35.99155384 47.12963783 H 46.50143787 36.24194953 46.07344976 C 44.51505000 35.38354291 48.41322711 H 43.41985502 35.38859809 48.37464846 H 44.83915265 35.67717648 49.42760378 C 45.15343076 34.06026438 47.98818327 H 45.23970550 33.32520115 48.79646288 H 44.59160163 33.60848321 47.15876096 C 46.53133579 34.50979254 47.49429311 H 46.01140196 38.63734025 46.80461981 O 47.50815732 34.50463372 48.58283893 N 47.93787136 35.80000170 48.84002337 C 47.35590811 36.64513416 48.05081602 H 46.94445436 33.88549680 46.69292087 C 47.65676657 38.07564003 48.09442483 C 48.74124393 38.56189601 48.85029694 H 49.35519293 37.85522345 49.40658040 C 46.87114960 38.99072820 47.37208151 C 49.02575945 39.92202855 48.87904715 H 49.86958112 40.28353429 49.46694076 C 48.24079655 40.82527610 48.15410273 H 48.46914768 41.89071861 48.17678526 C 47.16476587 40.35365273 47.40242359 H 46.54421701 41.05020876 46.83869484 NAME = C32H29O2P:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C32H29O2P/c1-4-10-18(11-5-1)35(19-12-6-2-7-13-19,20-14-8-3-9-15-20)33-31-23-17-24-28-26-21-16-22(29(31)25(21)27(23)28)30(26)32(24,31)34-35/h1-15,21-30H,16-17H2/t21-,22+,23-,24+,25+,26-,27+,28-,29+,30-,31+,32- # SMILES : c1ccc(cc1)P1(O[C@]23[C@]4(O1)[C@@H]1C[C@H]2[C@@H]2[C@@H]5[C@H]3[C@@H]3[C@H]4[C@H]([C@H]12)[C@H]5C3)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: RAYSIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.73722237 24.45429045 15.82462309 H 26.67951905 23.84735129 17.99947236 P 30.99653953 27.69637500 17.77430001 O 31.88174544 28.89168179 16.90951562 O 31.88174544 26.50106822 16.90951562 C 33.03280764 28.48692927 16.21922383 C 33.03280764 26.90582073 16.21922383 C 33.03630008 28.83213031 14.71408513 C 33.03630008 26.56061969 14.71408513 C 32.22261664 27.69637500 14.07629631 C 29.66682851 26.36615208 17.89760441 C 29.66682851 29.02659792 17.89760441 C 29.05601314 26.02483112 19.11190106 C 29.05601314 29.36791889 19.11190106 C 27.99593496 25.11700798 19.14961387 C 27.99593496 30.27574202 19.14961387 C 27.51174382 30.84204459 17.97051698 C 28.10503330 24.89112798 16.75367832 C 28.10503330 30.50162202 16.75367832 C 29.17628755 25.78328882 16.72012107 C 29.17628755 29.60946117 16.72012107 C 31.84770240 27.69637500 19.39142093 C 32.24180277 28.90538667 19.98013931 C 32.24180277 26.48736333 19.98013931 C 33.00660616 28.90479459 21.14634687 C 33.00660616 26.48795541 21.14634687 H 29.40883688 26.45909236 20.04700755 H 29.40883688 28.93365765 20.04700755 H 31.16608337 27.69637500 14.38227262 H 31.96380883 29.84845871 19.51087037 H 31.96380883 25.54429129 19.51087037 H 29.64410580 26.02057326 15.76495055 H 29.64410579 29.37217673 15.76495055 H 32.72718921 29.86052900 14.49157549 H 32.72718921 25.53222100 14.49157549 H 27.73722237 30.93845955 15.82462309 H 26.67951905 31.54539871 17.99947237 H 32.26094803 27.69637500 12.97780123 H 27.54738159 24.85400210 20.10818170 H 27.54738159 30.53874791 20.10818170 H 33.31128086 29.85066845 21.59430259 H 33.31128086 25.54208155 21.59430259 C 34.38824786 28.88497288 16.82970185 C 34.38824786 26.50777712 16.82970185 C 34.89894109 27.69637500 17.68216116 C 36.41573314 27.69637500 17.44245903 C 36.31326085 27.69637500 15.91201921 C 35.37036924 28.88360127 15.60056478 C 35.37036924 26.50914873 15.60056478 C 34.50409867 28.48495423 14.38479287 C 34.50409867 26.90779577 14.38479287 C 33.38917121 27.69637500 21.73222234 H 34.57132393 27.69637500 18.72594289 H 34.35121794 29.84305556 17.36162001 H 34.35121794 25.54969445 17.36162001 H 35.89024628 29.84192504 15.47979585 H 35.89024628 25.55082496 15.47979585 H 37.25612069 27.69637500 15.35057136 H 34.85244463 28.90369915 13.43298955 H 34.85244463 26.48905085 13.43298955 H 36.91726195 26.80418325 17.84537051 H 36.91726195 28.58856675 17.84537051 H 33.99054940 27.69637500 22.64142915 NAME = C10H7Se2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C10H7Se2/c1-3-7-4-2-6-9-10(7)8(5-1)11-12-9/h1-6,11H # SMILES : C1=CC2=CC=CC3=[Se][Se]C(=C1)[C]23 # Smarts: Unknown # Reference code: ZZZBKS01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.29562103 32.65321985 22.04975094 Se 15.68584392 35.37077012 24.24312762 Se 16.81543299 34.33596440 22.43233833 C 18.05128662 33.94614645 24.97946241 C 16.88574693 35.01397938 26.84320280 H 16.06409395 35.61505498 27.23094586 C 16.98373811 34.72798638 25.49185689 C 19.04571372 33.44482677 25.88626171 C 18.92057345 33.75260459 27.26547942 H 19.67246566 33.37440116 27.95831648 C 20.10813693 32.66461810 25.36170426 H 20.86572096 32.28146993 26.04556373 C 20.18438697 32.39370810 24.01106114 H 21.00633898 31.79289293 23.62162599 C 19.21312463 32.88106909 23.11183924 C 17.86768011 34.51651596 27.72514634 H 17.78399460 34.74547326 28.78760800 NAME = C24H20N2S4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C24H20N2S4/c1-29-23(27)21(17-9-5-3-6-10-17)25-19-13-15-20(16-14-19)26-22(24(28)30-2)18-11-7-4-8-12-18/h3-16H,1-2H3/b25-21-,26-22- # SMILES : CSC(=S)/C(=N\c1ccc(cc1)/N=C(/c1ccccc1)\C(=S)SC)/c1ccccc1 # Smarts: Unknown # Reference code: REGFAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.70514528 17.28661029 17.61519592 S 14.41741626 22.43474210 18.93277611 S 11.82132005 21.47951306 20.16217172 C 13.54205907 21.49923159 19.96334118 C 14.21369226 20.54568458 20.92278968 C 14.45561921 18.83549222 19.08956734 C 11.26627014 22.76163215 19.02679638 H 13.82898869 19.44462358 18.43973817 H 10.17152670 22.75355222 19.07560157 H 11.60915465 22.54456323 18.00844182 H 11.65679310 23.73548257 19.34386837 N 12.62828457 25.41636736 24.90324453 C 12.18162554 26.93338960 26.69924186 C 11.36583111 27.73359169 25.88115390 C 13.05999683 24.24470847 24.27190987 C 12.97365285 21.85022216 23.88190106 C 12.55639732 22.96981568 24.59050613 H 11.13745496 27.38288731 24.87592357 H 12.58594366 20.86401378 24.13614644 H 11.82668864 22.86388926 25.39125836 C 11.17758294 29.37764968 27.64436409 C 10.86764189 28.94315232 26.35145127 H 10.78500542 30.32584606 28.01174415 H 10.23105495 29.55229674 25.70962556 C 15.76216480 16.83228223 19.44204558 C 16.07210063 17.26673352 20.73497503 H 16.15470424 15.88407653 19.07464885 H 16.70864458 16.65754235 21.37679900 N 14.31157368 20.79355632 22.18323546 C 14.75822357 19.27657001 20.38720527 C 15.57396076 18.47630735 21.20529118 C 13.87989434 21.96521767 22.81458805 C 13.96624756 24.35970311 23.20460480 C 14.38350193 23.24010949 22.49599965 H 15.80233287 18.82697585 22.21053491 H 14.35396032 25.34591053 22.95036117 H 15.11321447 23.34603689 21.69525137 S 12.52267221 23.77525152 28.15372662 S 15.11866571 24.73064001 26.92423582 C 13.39793448 24.71080725 27.12312288 C 12.72620616 25.66428818 26.16367649 C 12.48423510 27.37451287 27.99686288 C 15.67384220 23.44858606 28.05962307 H 13.11090875 26.76542744 28.64669348 H 16.76858353 23.45674661 28.01078732 H 15.33096995 23.66565259 29.07798218 H 15.28338317 22.47469965 27.74258382 C 11.98845349 28.59095002 28.46298810 H 12.23466175 28.92341676 29.47120324 NAME = C10H14O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H14O3/c11-9-6-4-7-2-1-3-8(5-6)10(7,12)13-9/h6-8,12H,1-5H2/t6-,7-,8+,10+ # SMILES : O=C1O[C@]2(O)[C@@H]3C[C@H]1C[C@H]2CCC3 # Smarts: Unknown # Reference code: WUXKOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.56570042 15.69768980 22.05027565 C 27.13330226 15.24504179 24.41375354 C 28.11427890 16.40858016 24.72835527 C 28.07721260 17.44513725 23.58555539 C 26.64259613 17.98762588 23.41532647 C 25.66167221 16.82062274 23.11457987 C 24.54497345 16.66058718 24.16305541 C 26.49135342 15.53169069 23.04099627 H 26.22882154 13.69514601 22.50886480 H 27.69984297 14.30493959 24.31967507 H 26.35017740 18.51477785 24.33480479 H 25.20728610 16.95848914 22.12408295 H 23.97171621 17.59772592 24.22626213 H 23.84724175 15.88706681 23.81072033 H 25.44731425 14.16357144 25.22157466 C 25.08702836 16.27264177 25.54492811 C 26.02887736 15.06361316 25.47160856 H 27.83998261 16.90482334 25.67014307 H 24.25175793 16.05201239 26.22441378 H 25.61377694 17.12944370 25.99526430 H 26.49189848 14.87675992 26.45216314 H 26.61969272 18.72747903 22.60519596 O 29.37760463 16.93485972 21.57619058 C 28.44531573 16.71465489 22.31323991 H 29.13671916 16.03039302 24.85490736 H 28.80006487 18.25223377 23.74729124 NAME = C25H29BS:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C25H29BS/c1-16-12-18(3)24(19(4)13-16)26(22-8-10-23(27-7)11-9-22)25-20(5)14-17(2)15-21(25)6/h8-15H,1-7H3 # SMILES : CSc1ccc(cc1)B(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C # Smarts: Unknown # Reference code: REGWUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.93298822 47.76688712 43.62380893 C 45.81422907 46.89903541 41.99957035 C 44.68797452 47.06105577 41.19434765 H 44.46174050 46.30566588 40.43743493 C 43.83059822 48.16053320 41.32823558 C 46.73766887 45.72196175 41.83204553 H 46.36118401 45.02061831 41.07720119 H 47.74134852 46.04542282 41.51859419 H 46.85937006 45.17080706 42.77563130 C 42.63517459 48.22389166 40.40371279 H 42.23244543 47.21773750 40.22525335 H 42.91023137 48.64466606 39.42483026 C 41.35790164 48.35302343 43.91932370 H 40.91581097 48.41679227 42.91510643 H 42.29189966 47.78437689 43.81891785 H 40.67024016 47.77025121 44.54452743 S 41.97855720 54.12616150 37.75030068 B 43.11603450 50.37765312 42.49944328 C 42.85530731 51.31651274 41.28358692 C 43.76461894 51.40654461 40.21096683 H 44.67025060 50.79755366 40.23532948 C 43.55471080 52.25204062 39.12617246 H 44.29758249 52.29572264 38.33174542 C 42.38770208 53.03120521 39.06256248 C 41.45460153 52.95028219 40.11552514 H 40.54328287 53.54876274 40.07330020 C 41.69742448 52.12301180 41.20034853 H 40.96862569 52.08580597 42.01187793 C 43.37049219 53.98817328 36.60645344 H 43.46831156 52.97100179 36.20826018 H 43.13341409 54.66984647 35.78171138 H 44.31035333 54.30878998 37.07199156 C 44.07740437 49.13846187 42.32299534 C 45.21201382 48.96508297 43.16242399 C 45.55548983 49.95218801 44.25233132 H 45.69705300 50.96825794 43.85795048 H 44.76206722 50.01386743 45.00892468 H 46.48550052 49.66300876 44.75716179 H 41.82547117 48.84810240 40.79582988 C 42.41268233 50.68875059 43.87731297 C 42.58276298 51.94216034 44.51547017 C 41.59670480 49.71777157 44.51998299 C 43.45471935 53.03622354 43.94069541 H 43.98445934 53.56796217 44.74251341 H 44.20113407 52.65916765 43.23365202 H 42.85365541 53.77995145 43.39621962 C 41.96145472 52.19569822 45.74470245 H 42.12983757 53.15997566 46.23099718 C 41.14160998 51.25549644 46.36698813 C 40.97073332 50.02119290 45.73026264 H 40.33529639 49.26468457 46.19745965 C 40.45935750 51.55162510 47.67577944 H 39.36861480 51.61960144 47.54778906 H 40.64623849 50.75926086 48.41436676 H 40.80435765 52.50147235 48.10260908 NAME = C20H30O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H30O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13,15,17,21,24H,6-11H2,1-4H3/t13-,15-,17-,19-,20+/m1/s1 # SMILES : OCC(=O)[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC(=O)[C@H](C3(C)C)O)C1 # Smarts: Unknown # Reference code: REHFAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.22885659 19.77470286 19.80330164 H 17.80041647 19.08195737 19.40547650 O 19.03119756 27.40448810 12.32692496 O 18.25800707 29.81922445 12.91727237 C 18.34307603 21.56038949 16.67898633 H 17.33405097 21.71809444 16.26010494 H 18.98285571 21.17768844 15.87471637 C 18.21197782 20.50418884 17.73709426 C 17.36804075 20.87748912 18.93960847 H 16.36882249 21.17853193 18.56518254 C 18.13503394 23.26133592 18.57312247 H 17.09348556 23.48857678 18.27484934 C 18.69794422 24.57186676 19.14111041 C 18.71784601 25.65473866 18.10719493 H 18.79174987 26.68581612 18.46505991 C 18.56801460 25.43493440 16.79290513 C 18.47902263 24.03774318 16.20902071 H 17.41192816 23.87234036 15.95500603 C 18.86479142 22.91714259 17.23483257 C 19.25443389 23.94607603 14.87606862 H 20.33435205 23.93151668 15.07397362 H 19.02331903 22.99273524 14.37975451 C 18.94511426 25.09260480 13.91512864 H 19.53480634 24.98710154 12.99554751 H 17.88718440 25.05035553 13.60692748 C 19.21343884 26.47411994 14.54676241 C 18.36697378 26.58435366 15.83561169 H 18.56359506 27.52660189 16.36741138 H 17.30059833 26.60044162 15.54467016 C 18.87224074 27.56687383 13.52998233 C 18.37028141 28.92844089 13.99496595 H 17.39172787 28.78664916 14.49417040 H 19.05452722 29.32866522 14.76666731 C 20.71410891 26.67148230 14.87578384 H 21.02470614 25.98699932 15.67515530 H 20.91353727 27.69259882 15.22863511 H 21.33540154 26.48691903 13.99038102 C 20.39602687 22.83070644 17.39859704 H 20.83492707 23.80719020 17.63999282 H 20.86757318 22.47288827 16.47574290 H 20.68402589 22.13119584 18.18850651 H 18.49752078 29.27708643 12.13287007 C 17.98712280 22.13207455 19.64711590 H 18.07841117 24.90973412 19.98479416 H 19.70493113 24.42159370 19.56684631 C 16.97525350 22.58220452 20.71970232 H 16.06297002 22.99331521 20.26307668 H 17.39970614 23.34691066 21.38338971 H 16.69018086 21.72508807 21.34231237 C 19.28450319 21.71513064 20.36558831 H 19.03749321 21.07098753 21.21764260 H 19.82453282 22.58852597 20.75197137 H 19.97060812 21.14514838 19.72815027 NAME = C8H10(2):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 # SMILES : Cc1ccc(cc1)C # Smarts: Unknown # Reference code: ZZZITY01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.98519087 19.28208865 21.14915251 C 18.38432776 19.13477101 22.78524262 C 17.59641635 18.09696071 23.54089070 H 17.76531389 18.17207821 24.62289332 H 16.51877674 18.19689801 23.35726224 H 17.88575485 17.07947196 23.23572930 C 18.68067979 20.57032246 20.84031728 H 18.30270479 20.93804992 19.88439968 C 19.60763191 19.61367754 23.27134883 H 19.98560692 19.24595008 24.22726643 C 19.90398395 21.04922899 21.32642349 C 20.69189535 22.08703929 20.57077541 H 20.52299781 22.01192179 19.48877279 H 21.76953497 21.98710199 20.75440387 H 20.40255686 23.10452804 20.87593681 C 20.35293835 20.55018690 22.55587579 H 21.30312084 20.90191135 22.96251360 NAME = C4H6N2O:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C4H6N2O/c1-4-2-3-6(7)5-4/h2-3,7H,1H3 # SMILES : Cc1ccn(n1)O # Smarts: Unknown # Reference code: REHKOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.04377493 29.12976746 25.38033106 C 32.93592793 29.19298700 28.09314451 N 31.74301830 28.74022385 28.54857186 N 30.97374589 28.71558409 27.46759399 O 29.66538312 28.27988778 27.57233895 H 29.60108789 28.08510460 28.52878875 C 32.87095822 29.43768962 26.70709045 H 33.65891262 29.80151986 26.05817935 C 34.07772243 29.38363776 29.03684786 H 35.01123962 28.98702266 28.61667717 H 33.87698871 28.86751148 29.98263341 H 34.24232824 30.44772817 29.26087226 NAME = C31H24O3:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C31H24O3/c32-29-23-13-7-8-14-26(23)31-25(21-11-5-2-6-12-21)17-18-27(34-31)33-30-22(15-16-24(29)28(30)31)19-20-9-3-1-4-10-20/h1-16,25,27H,17-19H2/t25-,27+,31+/m0/s1 # SMILES : O=C1c2ccc(c3c2[C@@]2(c4c1cccc4)O[C@@H](O3)CC[C@H]2c1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: REKHUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.58518406 31.11028813 29.65581164 O 12.71790191 37.27924271 27.48810105 C 14.90953946 33.63765224 27.65461128 C 14.16557368 34.80688809 27.52537229 H 15.26346565 33.11742358 26.76298507 H 13.89360465 35.20774669 26.55044029 H 16.82621480 38.48565837 27.59729029 H 15.82728768 40.72555011 28.02587769 O 14.99587678 33.18984224 31.25923826 O 13.62953467 34.83981532 32.27382500 C 15.07919151 36.71241175 31.58615993 C 14.73251486 33.98328460 32.44090483 C 14.76216669 33.78016928 30.05165633 C 15.21888987 33.09848896 28.90847859 C 13.76281568 35.49862103 28.67205994 C 12.91486451 36.71410910 28.56089384 C 12.23344544 37.15276507 29.81637187 C 11.17917274 38.07066277 29.72294872 C 10.48744384 38.46800174 30.86068759 C 10.84670075 37.94613012 32.10773418 C 13.83815339 35.78626268 31.19186225 C 12.60812601 36.64734169 31.07431146 C 11.90755344 37.04836541 32.21484324 C 14.10137157 35.00622833 29.94030466 C 16.10320043 31.88881049 29.07686495 C 17.40368039 32.23974363 29.78249405 C 15.33633152 37.82684178 30.59894405 C 16.08193033 37.63021752 29.42696821 C 16.25729505 38.66542672 28.50928834 C 15.69701570 39.91999367 28.74810763 C 14.96468932 40.13462450 29.91671718 C 14.78869275 39.09715593 30.82972083 H 14.75362028 37.17564028 32.53186380 H 14.42270042 33.25087193 33.19683875 H 10.92303149 38.45267432 28.73529678 H 9.66370959 39.17720094 30.78132322 H 10.29769501 38.24195794 33.00197283 H 12.19315238 36.64565399 33.18551876 H 17.86729310 33.88467319 28.46382312 H 16.51603405 36.65424452 29.21215493 H 14.52187484 41.11072472 30.11459184 H 14.19800675 39.26465562 31.73172339 H 17.21515228 30.70439982 31.28020674 C 16.31764663 35.85164934 31.87462772 C 15.99673480 34.72613527 32.85660058 C 17.82502108 31.53080246 30.91216431 C 18.99667035 31.88315673 31.58409487 C 19.76587683 32.95786662 31.13520536 C 19.35803878 33.66991368 30.00510600 C 18.18751832 33.31251050 29.33614551 H 16.71815446 35.42183391 30.94623759 H 17.11102292 36.49671517 32.27733062 H 16.82634730 34.00870711 32.91787613 H 15.82253229 35.12728838 33.86725207 H 19.30510908 31.32094628 32.46594773 H 20.67761448 33.23911554 31.66194359 H 19.95207272 34.51019092 29.64492842 NAME = C21H27NO4:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-10-9-16(18(22)23)17-15-8-7-14(25-6)11-13(15)12-21(17,4)5/h7-8,11H,9-10,12H2,1-6H3/b17-16- # SMILES : COc1ccc2c(c1)CC(/C/2=C\1/CCN(C1=O)C(=O)OC(C)(C)C)(C)C # Smarts: Unknown # Reference code: RELJOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.13007109 29.15900080 33.99176570 H 37.67310592 29.82804228 32.41171114 O 39.29111901 27.32606005 37.89545998 N 38.80896696 29.53851490 37.84709135 O 38.30147002 28.32415726 39.71169168 C 38.76515347 28.34731237 38.58124846 C 39.30752590 25.95742183 38.46666033 C 39.11549070 29.74588511 36.47213304 C 40.17366997 25.92390296 39.72751410 H 39.71616316 26.49090093 40.54449788 H 41.16839332 26.33897577 39.51823051 H 40.30266543 24.88249090 40.05232731 C 37.87757790 25.47772215 38.72353010 H 37.40312475 26.04137787 39.53318538 H 37.89566779 24.41516966 39.00126722 H 37.27161022 25.58006304 37.81373358 C 39.95612702 25.15746986 37.33699522 H 39.36071468 25.23519241 36.41909414 H 40.03294545 24.09987518 37.62044851 H 40.96260500 25.53810498 37.12339007 O 39.09446643 37.21900100 33.42006762 C 38.93083784 31.83970304 35.01603265 C 38.83982187 31.20168410 33.60943181 C 39.31083541 34.32923101 35.72252471 C 38.75828269 34.93422219 33.03668697 C 38.97723861 33.29272032 34.83492336 C 39.07513221 35.95980165 33.94136917 C 39.35786483 35.65087243 35.28235632 C 38.71492103 33.62664065 33.48641539 C 38.40262418 32.39363269 32.70191235 C 39.42369130 38.30183903 34.28674608 H 39.37430579 39.20220065 33.66683646 H 40.44086053 38.19695591 34.69557008 H 38.70289235 38.38996979 35.11467590 C 40.24365111 30.72209762 33.17638513 H 40.59846621 29.92469166 33.83797234 H 40.96622994 31.55012699 33.19955054 H 40.20447689 30.33201096 32.14881396 C 37.81071246 30.06838819 33.47628407 H 36.83595863 30.37856854 33.87837277 H 39.62892273 36.43296076 35.98783312 H 38.55859474 35.19176456 31.99649956 H 37.31962886 32.34109294 32.50299766 H 38.90337313 32.36908562 31.72350451 C 38.95486938 31.20473864 36.22565317 C 38.83077145 31.87457305 37.57258864 C 38.34140053 30.75893209 38.50316189 H 38.13437570 32.72185002 37.56311292 H 39.56958562 34.12860408 36.75837668 H 39.80564493 32.25185051 37.92633385 H 37.24322177 30.75102048 38.58618490 H 38.74935715 30.82062723 39.51737955 NAME = C12H11N3S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H11N3S/c1-8-6-9(7-13)12(16-8)15-11-5-3-2-4-10(11)14/h2-6,15H,14H2,1H3 # SMILES : N#Cc1cc(sc1Nc1ccccc1N)C # Smarts: Unknown # Reference code: XABXEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.71953970 32.79584515 16.96295705 C 18.97958627 32.38866194 17.44878786 N 16.65363181 32.72134422 19.17076496 H 17.57855279 32.50189832 19.54188296 C 15.59062734 32.55784562 20.07723137 C 14.33811101 32.05064686 19.71893823 H 14.15205047 31.75777557 18.68704963 C 13.34082367 31.87955844 20.67877140 H 12.37104045 31.48257961 20.38274685 C 13.60076593 32.19536019 22.01221660 H 12.83129261 32.05710155 22.77083713 S 15.22867621 33.47176981 16.93578002 C 17.41527327 33.17427281 15.61469720 H 18.15124429 33.14313077 14.81413814 C 16.12048622 33.55827363 15.42849072 C 15.43042062 33.98057751 14.17319743 H 16.14414388 33.95988785 13.34032661 H 15.02719455 35.00132014 14.24284936 H 14.59513000 33.31311776 13.91475722 H 17.52880105 34.03553911 21.12691091 C 14.84710307 32.70095933 22.37937821 H 15.04593885 32.96305538 23.42000063 C 15.85198526 32.90291398 21.42708974 N 17.12718959 33.36200484 21.77560858 H 17.20178864 33.69075862 22.73306315 N 19.99943586 32.05519133 17.91380773 NAME = C28H24F2O3S2:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C28H24F2O3S2/c1-20-11-17-23(18-12-20)34(31)27-10-6-5-9-25(27)28(30)26(21-13-15-22(29)16-14-21)19-35(32,33)24-7-3-2-4-8-24/h2-18,26,28H,19H2,1H3/t26-,28+,34+/m1/s1 # SMILES : Fc1ccc(cc1)[C@H]([C@H](c1ccccc1[S@@](=O)c1ccc(cc1)C)F)CS(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: REMGEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 55.78863824 58.70671851 63.11677372 H 54.40235534 65.18184379 66.07420556 C 56.64017942 59.73225826 58.07241048 H 56.53960463 59.99567298 57.01967261 C 55.56022371 59.91170447 58.93874623 H 54.61949603 60.31446279 58.56536460 C 57.84774446 59.21411849 58.54686062 H 58.68388132 59.06182153 57.86483691 C 55.68529694 59.58751869 60.28877700 C 56.90219369 59.08903891 60.75328347 C 57.98556731 58.88871620 59.89523764 H 58.91514370 58.47366713 60.28290711 C 57.96195960 60.23836733 63.13734352 H 58.26984291 59.89670447 64.13730558 H 58.87134917 60.35222699 62.53520430 C 57.12230922 61.51622337 63.24285990 H 56.15958665 61.24413544 63.70171672 H 58.78646864 62.06766204 61.07375112 C 57.81156021 62.45503631 64.25955545 H 57.94461764 61.91165682 65.20468570 C 56.05719643 61.45004140 66.69786221 C 57.88498076 59.67672868 67.86358378 C 57.00262231 59.24605742 66.86461135 H 57.03813117 58.21161320 66.51933110 C 56.08096774 60.11990435 66.28561945 H 55.41241502 59.78533484 65.49226064 C 58.86566156 58.72618712 68.49502677 H 59.03830945 57.84830172 67.86091309 H 58.49114558 58.36436286 69.46460462 H 59.83285665 59.21075560 68.68257784 O 54.22770384 61.79809458 64.79104816 O 58.04834957 57.66752361 62.65747177 S 54.83515369 62.55133612 65.94107773 S 57.10776799 58.76904706 62.50150909 C 56.80530575 62.21227040 61.93383609 C 57.76437537 62.41762535 60.93467095 C 57.43257317 63.05380893 59.73952785 H 58.16690219 63.20101815 58.94954731 C 56.12777113 63.49539241 59.56202243 C 55.15305213 63.32814106 60.53645509 H 54.14049289 63.68789788 60.36084994 C 55.50211324 62.68169487 61.72113909 H 54.75011823 62.52179923 62.49505574 C 57.08980546 63.76120539 64.51024323 C 57.62403224 64.93318241 63.96332030 H 58.53258633 64.85857596 63.37040097 C 57.02674071 66.17708617 64.16624024 H 57.47268024 67.06511313 63.71889800 C 55.87176729 66.28249537 64.93588351 H 55.40051952 67.24971437 65.10682039 C 55.31615066 65.12695962 65.48082390 C 55.90543323 63.87469713 65.27251862 C 56.90486732 61.90384745 67.71207413 H 56.87731554 62.94558293 68.03493282 C 57.81524283 61.01762693 68.28034259 H 58.49322323 61.37362850 69.05772068 F 59.12037380 62.73367395 63.79971299 F 55.79471122 64.10325961 58.39216224 NAME = C30H28:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C30H28/c1-22-13-10-11-19-26(22)30(25-17-8-5-9-18-25)21-29(3,24-15-6-4-7-16-24)28-23(2)14-12-20-27(28)30/h4-20H,21H2,1-3H3/t29-,30+/m0/s1 # SMILES : Cc1cccc2c1[C@@](C)(C[C@@]2(c1ccccc1)c1ccccc1C)c1ccccc1 # Smarts: Unknown # Reference code: REMKEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.84725274 16.78431008 25.40712423 H 7.65031290 18.33336870 25.46858166 H 8.97919341 16.58576436 24.76682398 H 9.94485262 15.95026338 26.11615397 C 8.24244767 19.98515604 26.71618955 H 7.26887389 20.47120010 26.65081461 C 12.61685372 19.11535208 28.28664603 C 12.12567816 18.18012560 27.13279414 C 9.68581383 18.10128679 26.12072039 C 10.70721934 18.69392400 26.88860239 C 12.98947848 18.40585913 25.87392174 C 12.14259707 16.73043549 27.62281407 C 11.21276747 16.32272701 28.59497736 C 11.20584286 15.02149288 29.08973307 C 12.13634392 14.08811294 28.62508375 C 13.06547672 14.47671357 27.66250153 C 13.06644892 15.78387589 27.16689682 H 12.50908437 18.59899473 29.24557716 H 12.66503877 17.78020403 25.03260856 H 12.92342693 19.45335048 25.55821357 H 14.04786173 18.18851982 26.07262846 H 10.74380628 16.76146666 24.77408408 H 11.04740168 18.92761385 30.50706212 H 10.46473134 17.03369113 28.94926537 H 10.46639866 14.73169961 29.83681808 H 12.13251311 13.06791293 29.00838909 H 13.79656051 13.75978018 27.28775667 H 13.79906472 16.05648815 26.40913093 C 11.74532791 20.41330833 28.26819422 C 9.26430899 20.56714237 27.46249117 C 10.49835380 19.91984381 27.52811717 C 12.49341790 21.52053453 27.49240484 C 13.72729401 22.04341296 27.95653596 C 14.36527736 23.03315880 27.19586723 C 13.83633962 23.50902069 25.99842108 C 12.62768443 22.99205035 25.54151272 C 11.97252650 22.01396758 26.28863635 C 14.41551517 21.59423101 29.22416981 C 11.29686992 20.90440167 29.65696369 C 11.10727865 22.27094004 29.90837223 C 10.61521708 22.71947936 31.13492546 C 10.29459385 21.80874516 32.14071103 C 10.46117792 20.44424240 31.89918110 C 10.94939864 20.00009934 30.67117556 H 13.68278292 19.33398209 28.16915276 H 9.10333247 21.50784029 27.98895845 H 15.30935791 23.43971537 27.56357030 H 14.36344199 24.27809287 25.43374513 H 12.18802306 23.34628625 24.60912044 H 11.02700740 21.61855943 25.92231498 H 13.71864676 21.26250636 30.00047025 H 15.10759451 20.76083480 29.02812678 H 15.01365461 22.41530565 29.63923942 H 11.35810314 22.99650902 29.13543026 H 10.48443991 23.78893910 31.30215236 H 9.91479518 22.15655740 33.10119463 H 10.20551173 19.71679301 32.67002586 NAME = C16H34Si6:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C16H34Si6/c1-17(2)18(3,4)22(10)16-14-12-11-13-15(16)21(17,9)19(5,6)20(22,7)8/h11-14H,1-10H3/t21-,22+ # SMILES : C[Si@]12c3ccccc3[Si@]([Si]([Si]1(C)C)(C)C)([Si]([Si]2(C)C)(C)C)C # Smarts: Unknown # Reference code: REPVIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.26428205 25.17807751 29.73960619 H 15.24202566 25.47008489 28.68857999 C 14.04981525 24.99403874 30.40239286 H 13.10968664 25.14449273 29.87041567 C 17.67042016 25.72415087 27.58011186 H 17.14701877 26.68977351 27.54801969 H 18.60032287 25.82786717 27.00431819 H 17.04665149 24.97256147 27.07691374 C 21.27850472 26.61536367 29.92736543 H 21.65183807 25.64443358 30.27738146 H 21.42050511 26.65855356 28.83858530 C 20.70579784 22.97532617 28.42505653 H 20.51163378 23.21429123 27.36997104 H 21.46442664 23.67511960 28.79733388 H 21.12648253 21.96104687 28.47095368 C 17.84843052 21.81432377 28.79227784 H 18.22894917 20.78973883 28.90698271 H 16.90322863 21.89349372 29.34556893 H 17.63467948 21.98400567 27.72767783 Si 18.09341915 25.21366424 29.36316753 Si 19.45078611 26.85611196 30.39166244 Si 19.10505792 23.08279292 29.44185712 C 16.49983498 24.61388131 31.76011186 C 15.26428140 24.43231546 32.40598985 H 15.24202488 24.14031412 33.45701776 C 14.04981489 24.61636183 31.74320515 H 13.10968623 24.46592199 32.27518621 C 17.67041874 23.88625210 34.56548996 H 17.14701622 22.92063060 34.59758773 H 18.60032249 23.78253939 35.14128260 H 17.04665226 24.63784591 35.06868432 C 18.88804392 21.02647222 32.31154802 H 18.97981965 20.91728797 33.40128696 H 17.83870015 20.85326274 32.03857769 H 19.49637353 20.24375994 31.83694216 C 21.27850948 22.99503940 32.21823598 H 21.65183685 23.96597138 31.86821823 H 21.42050836 22.95185221 33.30701634 C 20.70579630 26.63507639 33.72054162 H 20.51163632 26.39611500 34.77562881 H 21.46442837 25.93528590 33.34826620 H 21.12647794 27.64935714 33.67464145 C 17.84843583 27.79607549 33.35332293 H 16.90323207 27.71691231 32.80003338 H 17.63468340 27.62640041 34.41792391 Si 18.09341373 24.39673611 32.78243357 Si 19.45079493 22.75427334 31.75393950 Si 19.10505558 26.52759450 32.70374044 C 18.88804557 28.58392202 29.83405445 H 18.97982154 28.69311223 28.74431577 H 17.83870277 28.75713942 30.10702389 H 19.49637688 29.36663376 30.30866052 H 18.22895882 28.82065925 33.23861582 H 21.89797341 27.39934168 30.38497016 H 21.89798039 22.21106353 31.76063153 NAME = C24H38O4:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C24H38O4/c1-13(2)27-19-20(25)23-12-11-17(22(5,6)7)18(23)15-9-8-10-16(15)24(23,26)21(19)28-14(3)4/h13-18,26H,8-12H2,1-7H3/t15-,16+,17+,18-,23+,24+/m0/s1 # SMILES : CC(OC1=C(OC(C)C)[C@]2([C@]3(C1=O)CC[C@H]([C@@H]3[C@@H]1[C@H]2CCC1)C(C)(C)C)O)C # Smarts: Unknown # Reference code: RERBEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.30834496 76.17547553 79.72912706 H 38.87032700 77.62972943 81.64646749 H 38.79711275 78.51255432 80.10193904 H 39.76071908 79.16103541 81.44983466 H 39.73149707 76.38245817 78.81770908 H 39.70445905 75.52399146 80.37762505 O 45.10147617 74.14091514 81.56925075 O 42.89436203 74.91705374 83.12233538 C 41.53306850 75.03830575 83.65806386 C 41.21963486 73.67768470 84.25538931 H 41.27289775 72.89215162 83.49150305 H 40.20790839 73.67804887 84.68146565 H 41.93115710 73.43123899 85.05502633 H 44.47384632 73.76675296 80.92955704 C 46.02897710 76.57716599 78.32945771 C 48.72162941 77.70351905 77.56708277 H 45.49043604 77.45684025 77.94759856 H 46.45138149 76.04232482 77.46876904 H 48.03845483 80.22883288 78.29999889 H 46.52268861 79.38744363 77.93011322 H 49.20970367 76.72246785 77.66752953 H 49.49129047 78.42977406 77.26907080 H 47.99602661 77.63661833 76.74574225 O 43.55216573 78.33679195 79.85439141 O 41.46642801 77.19991830 81.62846191 C 43.32077084 75.70335770 82.13297309 C 42.71610871 76.69974292 81.40883273 C 43.69908924 77.30112863 80.50310072 C 44.95541837 76.43012550 80.49589996 C 44.77614792 75.52456262 81.75280631 C 45.79094983 76.06055388 82.79051960 C 45.30450618 77.10112816 83.81247726 C 46.60932729 77.77352626 84.24831593 C 47.40019900 77.93320186 82.93382288 C 46.91315887 76.79178320 81.99761827 C 46.27572356 77.24414142 80.65783096 C 47.09463590 77.00196661 79.35816185 C 45.07354826 75.70029333 79.13692076 C 40.66190497 77.47766176 80.43579146 C 41.48922099 76.17316405 84.67059862 C 48.05820852 78.13429897 78.89076967 C 47.33055300 79.47259689 78.66857440 C 49.17299947 78.34263475 79.93188341 H 46.18739484 75.19201101 83.33485187 H 44.64528450 77.84197579 83.33195075 H 44.74199592 76.65246546 84.64105253 H 46.45187360 78.72816505 84.76790075 H 47.15247762 77.11354675 84.94282507 H 47.17393385 78.90881608 82.47866096 H 48.48446915 77.90666199 83.09942875 H 47.73389035 76.09364851 81.77999268 H 46.01008672 78.30992317 80.71826482 H 47.73341821 76.11757222 79.54381876 H 45.52537651 74.70964832 79.29861217 H 44.10048406 75.55303112 78.64683445 H 41.26388760 78.11601870 79.77362064 H 40.85821016 75.25615977 82.82107436 H 46.88896199 79.86117184 79.59558006 H 48.78772964 78.76594039 80.86648789 H 49.67826423 77.39577121 80.17303053 H 49.93258840 79.03808190 79.54651278 H 41.21403511 75.62864405 79.43369086 H 42.18696964 75.98056704 85.49690073 H 41.74324202 77.13090072 84.20226948 H 40.47669601 76.26126099 85.08751816 NAME = C25H28ClNO6:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C25H28ClNO6/c1-24(2)14-19(16-10-12-18(26)13-11-16)21-25(22(28)30-3,23(29)31-4)15-20(32-27(21)33-24)17-8-6-5-7-9-17/h5-13,19-21H,14-15H2,1-4H3/t19-,20-,21+/m1/s1 # SMILES : COC(=O)C1(C[C@@H](ON2[C@H]1[C@H](CC(O2)(C)C)c1ccc(cc1)Cl)c1ccccc1)C(=O)OC # Smarts: Unknown # Reference code: RERVUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.59477171 17.49992786 23.64173240 O 25.44888804 16.69328396 25.46236120 O 24.78553654 20.96016598 26.57548895 O 24.97018933 19.50763346 28.28671458 C 26.10542357 18.88543772 24.87182488 C 25.74016313 20.08514460 23.95355813 H 25.00961713 20.69880648 24.48652799 C 25.08158748 19.61034845 22.64588056 H 25.83087425 19.14546662 21.98859874 H 24.68863268 20.48931627 22.11364939 C 23.97764593 18.57375413 22.88777363 C 25.68405483 16.83842505 26.86828917 H 24.75862604 17.18698468 27.35209051 C 26.45439887 19.21148041 26.37017470 H 26.14204019 22.65260653 24.75384549 C 22.74783305 19.13829754 23.60886554 H 22.03796436 18.32896712 23.82053890 H 23.00598875 19.61386241 24.56126335 H 22.24911546 19.88117527 22.97172428 C 23.57435018 17.89427678 21.58190843 H 24.44209707 17.40801153 21.11841626 H 22.80561268 17.13298515 21.76447595 H 23.17265992 18.63550118 20.87879557 C 26.06856499 15.48969831 27.42173353 C 26.70926633 14.52661775 26.63364165 H 26.89203455 14.73308322 25.58011641 C 27.09249732 13.30571186 27.19066403 H 27.58269519 12.55842098 26.56625004 C 25.31881339 19.88089945 27.18770424 C 23.79092503 21.66659535 27.34592444 H 23.45628703 22.48595821 26.70348615 H 22.95469400 21.00292789 27.59588415 H 24.23512066 22.05488070 28.26998802 O 28.74325135 19.62912989 25.85622139 O 27.71656098 21.11806324 27.22211126 H 26.96350377 18.34090497 24.44225445 C 26.80078790 17.87083024 27.07122843 H 26.96394951 18.04574540 28.14114805 H 27.72633901 17.47313442 26.63635243 C 26.92815577 20.97919818 23.65084176 C 26.95700262 22.29518535 24.12471753 C 28.01800216 23.15353410 23.83337516 C 29.07150494 22.68648784 23.05127874 C 29.07423981 21.37758033 22.56585176 H 29.90609468 21.02441260 21.95898163 C 28.00595197 20.53830840 22.86864746 H 28.02480572 19.51571909 22.49029973 C 26.84993132 13.03847810 28.53892771 H 27.15127368 12.08445683 28.97148924 C 26.21289787 13.99719009 29.32939822 C 25.82044041 15.21350820 28.77172730 H 25.31433785 15.95908119 29.38744059 C 27.68244230 20.12380456 26.52809385 C 29.95315671 20.41051137 25.95904774 H 30.64447558 19.96918683 25.23678490 H 29.75227890 21.45835243 25.71257377 H 30.36071594 20.34556430 26.97547940 H 26.01287666 13.79416953 30.38156768 Cl 30.41165643 23.73986567 22.68691754 H 28.03038635 24.17278095 24.21479652 NAME = C7H6N2O4:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 # SMILES : Cc1c(cccc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: ZZZQSC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.55503865 25.45052271 28.72882080 C 31.05673902 26.71358120 28.56231812 C 29.95074735 25.87358623 28.62593316 H 30.05786482 24.79208535 28.67567828 C 28.67021280 26.42275637 28.62466794 O 26.61904784 25.73752989 29.47538077 O 30.23038474 30.65167185 27.62381997 N 29.45618607 30.07412596 28.38747449 C 28.40550762 27.80211578 28.54187277 C 29.56399062 28.59688536 28.46452033 C 30.86044868 28.08635648 28.46333525 C 27.01589040 28.36614072 28.45107665 H 26.32747250 27.64914201 27.99385147 H 27.00261141 29.29205202 27.86828212 H 26.62742394 28.60234374 29.45005990 O 28.62304445 30.62159987 29.10996193 H 32.06369690 26.30104979 28.58057353 H 31.69646840 28.77785539 28.38292380 NAME = C26H36N2O3:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C26H36N2O3/c1-24(2,3)31-22-6-5-21-23-17(7-9-25(21,22)4)16-8-10-26(29-11-12-30-26)13-18(16)19(14-27)20(23)15-28/h18-23H,5-13H2,1-4H3/t18-,19+,20-,21+,22+,23+,25+/m1/s1 # SMILES : N#C[C@@H]1[C@@H](C#N)[C@@H]2CC3(OCCO3)CCC2=C2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)OC(C)(C)C # Smarts: Unknown # Reference code: REXGOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.90660506 31.82006127 45.18612303 H 34.03328875 33.21216080 44.08576656 H 32.85361685 33.23971006 45.40434419 H 33.66397834 33.36922482 47.85829041 O 39.14224965 29.43301222 36.60908593 H 36.64981070 29.35622136 37.32861922 H 39.49631775 28.60434859 34.76365663 H 36.83122509 29.17202714 39.81825346 H 38.29311186 28.59254804 39.02919397 O 37.92585609 31.24585514 35.85945662 C 37.22231553 30.09653756 37.90397341 H 36.56551791 30.95750037 38.09526592 C 38.38901140 30.58374779 37.04602418 C 39.28422498 31.55549636 37.81997367 H 38.72614744 32.48620549 37.98364505 H 40.15735182 31.79593498 37.19537765 C 38.17177550 30.37443934 34.75208756 H 38.33876450 30.99375116 33.86233463 H 37.31207372 29.70386800 34.57568731 C 39.39625365 29.60023589 35.21199955 H 40.32519887 30.17303598 35.04024078 O 36.23137170 33.01992879 45.78312417 C 37.70035949 29.49865283 39.23930128 C 39.73543906 30.92843214 39.15493499 H 40.27716831 30.00616600 38.88178743 C 40.74700187 31.81780564 39.91724092 H 41.31399371 32.42190734 39.19158768 C 40.04615334 32.76661085 40.92722862 H 40.82373319 33.31123232 41.48506176 C 39.19768145 31.96109600 41.93848970 H 39.92703779 31.45464506 42.59727012 C 38.32739291 30.90340121 41.26300119 C 38.55463894 30.48703143 39.99740853 C 37.26228180 30.28160205 42.14853336 C 36.51127935 31.25334109 43.07494741 H 35.84278090 31.88919638 42.47120422 H 35.87131184 30.68149394 43.76345310 C 37.48229896 32.15014657 43.84225199 C 38.34181364 32.89391929 42.80243534 H 37.62240570 33.37881555 42.11638029 C 39.02975855 34.02001175 43.59835823 H 39.28830151 34.87638791 42.96258687 H 39.96500157 33.66353147 44.05563376 C 37.98629993 34.39519183 44.68379250 H 38.40125816 34.31602592 45.69680926 H 37.62120597 35.42311753 44.56862119 C 36.82992261 33.36731353 44.54193683 H 36.06852581 33.76801022 43.85162896 C 39.26835549 33.78727450 40.22454054 C 38.29956499 31.33998686 44.86420523 H 38.82647955 30.49554386 44.40358541 H 37.62739197 30.94214871 45.63398248 H 39.05202284 31.95258151 45.37673140 C 41.72105717 31.00098162 40.64032606 C 34.90653168 33.53347285 46.07640414 C 34.87733320 35.06722194 46.00467869 H 35.65612973 35.49487976 46.64938795 H 33.90350705 35.44811962 46.34080179 H 35.03549298 35.43260163 44.98100402 C 34.65976033 33.06408805 47.51136733 H 34.72945308 31.97022803 47.56942425 H 35.41226809 33.49144827 48.18629457 N 38.67095495 34.62771520 39.68788219 N 42.48927378 30.34904478 41.21998262 H 36.53256214 29.73244405 41.54451814 H 37.75720306 29.51405548 42.76909396 NAME = C24H28O9:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C24H28O9/c1-11-16-17-15(31-12(2)25)6-8-24(4,23(28)29-5)19(17)21(32-13(3)26)18(16)20(33-22(11)27)14-7-9-30-10-14/h7,9-10,15,17-21H,6,8H2,1-5H3/t15-,17+,18+,19-,20-,21-,24+/m1/s1 # SMILES : COC(=O)[C@@]1(C)CC[C@H]([C@@H]2[C@@H]1[C@H](OC(=O)C)[C@H]1C2=C(C)C(=O)O[C@@H]1c1ccoc1)OC(=O)C # Smarts: Unknown # Reference code: RICHEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.36767636 25.21894431 19.29026963 C 30.80607034 26.53486309 18.58526812 C 31.79288428 27.25122526 19.54432470 C 32.28522727 28.63511612 19.15096414 C 32.33375019 28.36256286 21.56424717 C 31.24371136 27.49136385 20.97162187 C 32.92521704 29.20938268 20.44232657 C 34.44615731 29.16520095 20.58394902 C 29.59519183 27.40044798 18.21036921 C 31.56582838 26.18932000 17.29318392 O 32.60817492 25.35403165 17.54070610 O 31.29530979 26.60125157 16.18372923 C 33.43197680 25.04399371 16.40203080 O 33.17361494 28.54425714 18.02438237 C 33.02896828 29.50761660 17.05948523 O 32.23458869 30.41954419 17.13328371 C 33.96516478 29.24058921 15.91687665 H 28.89212149 26.02213353 20.68467692 H 29.57407368 24.47742528 21.16727783 H 29.60432651 24.71843169 18.67695737 H 31.22951667 24.54109840 19.33886764 H 32.67408171 26.59910311 19.65070542 H 31.45229014 29.28716862 18.85905060 H 30.32793719 28.10841670 20.89398608 H 34.79293734 28.11806064 20.56247021 H 29.05184714 27.74174761 19.10034191 H 29.88931501 28.28051305 17.62804157 H 28.89554474 26.82521080 17.59174856 H 32.82617438 24.65118821 15.57695070 H 33.96276244 25.94293447 16.06299011 H 34.14481014 24.29208144 16.75188233 H 34.07208526 30.14455448 15.31206296 H 34.94174610 28.90355637 16.28246600 H 33.53463200 28.44274543 15.29468757 C 30.81199445 26.17976799 21.62158397 C 34.04836861 29.32691000 23.00102873 C 32.87200526 28.42619878 22.79851371 C 32.41352316 27.73363166 24.04797682 O 34.77386850 29.71145468 21.90538919 O 34.40830566 29.72110251 24.09202312 O 32.01264367 25.38094862 21.82132003 C 31.99313115 24.50020295 22.86130305 O 31.03804015 24.33257503 23.59059065 C 33.32338504 23.80519240 22.98441638 H 30.34127835 26.33302542 22.59919984 H 31.40080540 27.33241365 23.97089374 H 33.09155018 26.91123470 24.32009867 H 32.44841986 28.44520254 24.88210259 H 33.21684940 22.91711952 23.61282933 H 33.72269096 23.53707474 21.99969553 H 34.04225400 24.48967283 23.45683262 C 35.22782419 29.95745117 19.59155351 C 34.98882615 31.29168266 19.11720026 C 35.97315500 31.55848959 18.21574538 C 36.34763690 29.52555948 18.93890077 O 36.81725610 30.48654773 18.09286024 H 32.62138514 30.26270144 20.55668269 H 34.18516841 31.96035355 19.40228393 H 36.21284799 32.41762929 17.60230327 H 36.90774445 28.59854625 18.96390738 NAME = C24H38S2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C24H38S2/c1-21(2,3)15-13-25-19(17(15)23(7,8)9)20-18(24(10,11)12)16(14-26-20)22(4,5)6/h13-14H,1-12H3 # SMILES : CC(c1c(csc1c1scc(c1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: RICPOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.08145507 26.87490124 23.41436327 C 13.97809518 27.91089517 22.28280990 C 12.89353308 25.78206089 21.36094791 H 11.47543001 27.56432548 22.81176598 H 11.45929112 25.99183563 23.60850039 H 13.21842630 28.52299499 21.77646165 H 12.22704120 26.42516357 20.76740833 H 12.32841856 24.88696779 21.65398132 H 13.71066375 25.45535432 20.71455981 C 13.72480005 25.02683950 24.57920599 H 12.72521138 25.18462265 24.96104126 H 12.29963198 27.37037977 24.37010135 C 16.85239095 21.18770537 23.43746097 C 20.79100300 20.83935217 23.47309124 C 17.65199281 20.44649560 22.34403366 H 21.52831722 20.02591891 23.40389093 H 20.13078486 20.77085924 22.60610087 H 15.64059957 19.41946493 23.87870809 H 15.18470652 21.01675364 22.09234635 H 18.43221384 19.78574499 22.72089665 H 16.96213707 19.82528666 21.75632564 H 18.11853998 21.16320446 21.65404623 C 20.04135139 20.76737096 24.82626836 C 19.44939143 19.36389717 25.07974748 C 21.13777718 20.91618922 25.91100358 C 16.19532135 20.19441598 24.42841669 H 20.26312369 18.62503917 25.08892540 H 18.72587715 19.03357170 24.33255473 H 18.95759198 19.32713786 26.06158362 H 21.81604181 20.05522258 25.84479392 H 20.71577654 20.93146032 26.92502531 H 15.48243463 20.72966756 25.06980687 H 16.91800778 19.69857632 25.08134943 C 15.68523198 25.13658191 23.28451785 C 14.29870567 25.60893095 23.46735887 C 16.74213335 25.64696072 22.26232591 C 15.67875006 21.82364675 22.65173550 C 16.20756224 25.72927607 20.81608589 C 18.00894571 24.76636851 22.12445000 C 17.24903039 27.02500313 22.75665440 H 21.33072998 21.79320548 23.40049765 H 16.01265106 22.56874779 21.92124910 H 14.92082798 22.28267720 23.29051240 H 17.02917826 26.02146934 20.14767602 H 15.40548141 26.45192621 20.66857674 H 15.84499508 24.74725118 20.48199394 H 18.64279244 25.22430967 21.35204455 H 17.78162017 23.74625017 21.79589787 H 18.60554678 24.70961396 23.03769036 H 17.93985558 27.46259665 22.02063468 H 17.79564072 26.90064455 23.70101162 H 16.44206711 27.74025312 22.93472152 H 14.27278735 28.44017562 23.19945718 H 14.84858529 27.87338930 21.62577731 S 18.28525685 24.29386248 25.68961684 S 14.74031064 23.95065120 25.40709710 C 17.24477655 23.45675737 24.59238363 C 16.01586703 24.20343305 24.26857678 C 17.71434278 22.18312966 24.26716616 C 19.01439301 21.93114639 24.91938665 C 19.38867061 23.00650775 25.69908164 H 20.28607951 23.10513879 26.29473986 H 21.75121585 21.81535771 25.77038618 NAME = C24H20BrF2NO4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C24H20BrF2NO4/c1-30-19-11-10-17-14-16(8-9-18(17)15-19)12-13-23(22(29)32-3,24(25,26)27)28-20-6-4-5-7-21(20)31-2/h4-11,14-15,28H,1-3H3/t23-/m1/s1 # SMILES : COc1ccc2c(c1)ccc(c2)C#C[C@](C(Br)(F)F)(C(=O)OC)Nc1ccccc1OC # Smarts: Unknown # Reference code: RICQAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.73309251 38.03433215 30.11715196 O 25.03864023 36.52987969 27.00191806 C 27.45954251 38.27513653 24.80227712 C 26.74119694 37.22226574 25.38124935 H 26.93385759 36.19921195 25.06476679 C 25.79069543 37.48474398 26.36501753 C 25.25458166 35.16736731 26.65958296 H 25.02200364 34.97636346 25.59987516 H 24.57184709 34.59011122 27.29081222 H 26.29200383 34.85963899 26.86663844 H 24.19475846 38.08424655 28.12012301 Br 21.74400265 40.63094767 28.43750795 F 23.96874106 41.68764892 27.29630940 F 23.76909063 42.17807335 29.40380697 N 24.54342081 38.97835806 27.76797383 O 23.96035316 40.02995456 31.16684716 C 24.58719959 39.94600705 28.84670613 C 23.64545868 41.17949637 28.50630626 C 25.92677391 40.43244818 29.15596452 C 27.08329434 40.75550252 29.34314384 C 28.45397026 41.09491741 29.46926844 C 28.91471557 41.91620209 30.49373908 H 28.20822830 42.31247304 31.22343525 C 24.02755173 39.20886367 30.11595857 C 25.53302999 38.81410844 26.79192374 C 26.24730973 39.85074947 26.18272860 H 26.05478657 40.87965246 26.47203889 C 27.20913668 39.58260803 25.20434979 H 27.75270914 40.41207005 24.75311986 C 23.43799579 39.43832472 32.37808941 H 22.41654119 39.07636670 32.21100543 H 23.44875293 40.24316248 33.11685489 H 24.07421049 38.60503357 32.69874866 O 34.32431678 43.25441398 30.97544278 C 29.38283805 40.58213878 28.51417304 H 29.00927316 39.94553158 27.71287434 C 30.71808179 40.89336607 28.60539292 H 31.41869062 40.49604973 27.86940391 C 31.21266864 41.72803164 29.64291973 C 30.28185648 42.24702919 30.60279174 C 32.58747522 42.05650863 29.75013625 H 33.27588818 41.65141516 29.01063185 C 33.02986336 42.87450430 30.77576101 C 32.11073856 43.39177786 31.72820364 C 30.77717592 43.08462090 31.64027471 C 35.30373651 42.77489306 30.05827755 H 35.36069735 41.67493303 30.06978321 H 36.25736300 43.19175840 30.39593536 H 35.09660547 43.11920758 29.03270548 H 32.49740356 44.03265007 32.51959339 H 30.07641328 43.48544981 32.37378440 NAME = C6H7NO2S4:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H7NO2S4/c1-2-3-9-6(8)11-5-4(10)12-7-13-5/h2-3H2,1H3 # SMILES : CCCOC(=O)S[C]1S[N]SC1=S # Smarts: Unknown # Reference code: XAHLOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 129, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.86840019 17.78105930 11.50558783 H 12.96535745 17.17885002 11.66418003 H 14.49489181 17.25221942 10.77341411 S 15.58226658 22.43289606 16.53445192 O 15.46560026 20.84633922 14.43182330 O 16.63262783 18.96458894 13.86005323 N 15.62611631 23.41978329 17.81860075 C 16.77873594 21.29964732 16.96207839 C 16.30717193 19.99567016 14.65161906 C 15.86996182 18.82997135 12.61816457 H 15.63934799 19.83407002 12.23930540 H 16.57134270 18.33471500 11.93571755 C 14.61077308 18.00286617 12.82544791 H 13.95589377 18.51674509 13.54398334 H 13.55659207 18.73309364 11.05395623 S 16.73044116 22.96784118 18.94617640 S 18.62130711 20.58792417 18.89512769 S 17.35019479 19.89922107 16.10463148 C 17.42160299 21.52684152 18.22256612 NAME = C21H24N4O6S:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C21H24N4O6S/c1-24(2)15-7-3-6-14-13(15)5-4-8-18(14)32(29,30)23-19-9-10-25(21(28)22-19)20-11-16(27)17(12-26)31-20/h3-10,16-17,20,26-27H,11-12H2,1-2H3,(H,22,23,28)/t16-,17+,20+/m0/s1 # SMILES : OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)NS(=O)(=O)c1cccc2c1cccc2N(C)C # Smarts: Unknown # Reference code: RIDGOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.69115138 30.90484689 26.60132256 O 26.10682369 28.42757946 24.71409327 H 26.71599419 27.68976381 24.87053947 H 28.38404704 32.36559531 24.91703206 N 25.11276033 32.55920613 26.02272325 C 23.91763270 32.76176794 26.63504827 H 23.36882462 31.86002852 26.90384492 C 25.54953944 31.16683305 25.80730860 H 24.70168927 30.55552391 26.16409263 C 25.90233692 30.77700692 24.36831730 H 26.39546496 31.60581849 23.85195260 H 25.02425744 30.45134801 23.79981426 C 26.88404514 29.63003510 24.58214606 H 27.60151260 29.54584409 23.75224578 C 27.59710356 30.01660206 25.89707321 H 27.72231433 29.11866574 26.52893920 S 22.88329000 37.04388662 27.86971412 O 22.98674910 38.47342351 27.68685840 O 21.60815479 36.36897318 27.78178262 N 23.87732142 36.41445821 26.64581197 H 24.60606745 37.06432330 26.34925321 N 25.42850687 34.92607977 25.89881399 C 27.02862664 38.23333203 29.38786315 C 25.74686344 37.91428122 28.99802761 H 25.31599934 38.39496500 28.12463126 C 24.98272825 36.99166551 29.75651788 C 25.55158339 36.44148841 30.95955495 C 22.99767978 35.58107374 30.12756916 H 22.00981516 35.26289076 29.80246081 C 23.68042653 36.52518689 29.38397043 C 24.25541081 35.08619505 26.48088577 C 23.42432327 34.00775009 26.88640327 H 22.45043564 34.15374615 27.33924155 C 25.92873971 33.68097206 25.64225293 C 26.66218776 36.86091620 33.82975217 H 27.00530234 37.87012380 34.13079023 H 26.85698265 36.16829038 34.66031973 H 25.58229875 36.90867748 33.66274034 C 26.85275167 36.87933473 31.39710039 C 24.84916191 35.43253958 31.66209943 H 25.33884079 34.95921352 32.51106816 C 23.59492210 35.01914545 31.26966497 H 23.07266665 34.23861714 31.82132918 O 29.02536877 31.65120753 24.70073242 C 28.96524352 30.67761348 25.72125616 H 29.26916406 31.08622702 26.70379134 H 29.69154942 29.89240693 25.45493626 C 27.58510036 37.72446250 30.57512083 H 28.58359005 38.04238837 30.86826768 H 27.61431504 38.92746817 28.78535089 N 27.35476719 36.39765826 32.62399384 C 28.79834997 36.40651614 32.79747604 H 29.28569933 35.97024848 31.91777644 H 29.04806199 35.78993771 33.67133621 H 29.21943137 37.41738575 32.97382347 NAME = C5H15NO7S3Si:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C5H15NO7S3Si/c1-14(7,8)6(15(2,9)10)16(11,12)13-17(3,4)5/h1-5H3 # SMILES : C[Si](OS(N(S(=O)(=O)C)S(=O)(=O)C)([O])[O])(C)C # Smarts: Unknown # Reference code: RIJKAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 156, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 2.58550968 13.11512026 20.25264026 S -0.30065001 13.83897265 20.22479312 S -2.60674588 13.58045690 18.28459493 S -0.24974419 15.37523513 17.63630944 N -1.12573756 14.37793925 18.80284510 O 0.97801001 13.20828554 19.57104562 O -1.10539112 12.78125981 20.77206501 O -3.04709313 14.34897671 17.14209918 O -3.46158507 13.43703467 19.43052570 O -0.19804660 14.65316294 16.38762655 O 0.96803775 15.78475289 18.29366908 C 3.41324727 11.96624583 19.03830968 H 4.46483920 11.81485486 19.31977748 H 2.92216043 10.98473914 19.01573986 H 3.39143696 12.38962980 18.02540174 C 2.41285905 12.37512895 21.95808007 H 3.40655407 12.20433787 22.39601450 H 1.88275631 11.41437265 21.92584365 C -2.02927931 11.98975878 17.72911509 H -1.29389004 12.15934281 16.93621584 H -1.60231502 11.45909042 18.58544977 H 1.86176755 13.04985174 22.62661070 O 0.03628663 14.98851891 21.02028286 C 3.35632872 14.80796910 20.28522840 H 4.36768500 14.74141635 20.71184115 H 3.42746405 15.22955949 19.27555814 H 2.76289124 15.49513735 20.90045199 C -1.30631313 16.80248119 17.49785737 H -2.26935983 16.49833685 17.08134937 H -1.40713436 17.24036097 18.49544461 H -0.77347024 17.48419619 16.82411691 NAME = C14H13ClO5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13ClO5/c1-2-20-14(19)8-13(18)12(17)7-11(16)9-3-5-10(15)6-4-9/h3-8,17-18H,2H2,1H3/b12-7-,13-8- # SMILES : CCOC(=O)/C=C(/C(=C/C(=O)c1ccc(cc1)Cl)/O)\O # Smarts: Unknown # Reference code: RIMFUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 68.18567311 70.32693319 74.18416009 H 67.09999771 70.33591163 74.25776568 H 68.32052867 72.38282530 73.62352687 O 72.55217291 74.92055778 72.64624575 O 69.32096109 76.39398025 72.51532630 O 69.55857272 78.84362195 71.85404260 O 71.65015585 79.64970485 71.47697152 C 71.23684765 75.00476646 72.72808496 C 70.65068657 76.32866497 72.42743632 C 71.43074948 77.40128834 72.08457269 C 70.79129492 78.66525964 71.80339395 C 71.05799844 80.94499240 71.18341556 C 72.18598065 81.89276586 70.84113537 H 69.09944216 77.35852814 72.27990508 H 72.50872061 77.29902218 72.02620859 H 70.34832093 80.82480886 70.35289252 H 70.48799668 81.27612820 72.06281703 H 71.77574342 82.88523362 70.61251265 H 72.74535499 81.54338233 69.96415893 H 72.88545290 81.99657238 71.68018622 O 72.34407556 72.55629869 73.28315609 C 70.97234741 70.27052350 74.00318258 C 70.28750305 69.11632889 74.36061832 C 68.89316421 69.15262690 74.44897997 C 68.88549005 71.47512889 73.82764377 C 70.28650381 71.46611735 73.73147337 C 71.08098264 72.66420613 73.35417545 C 70.45061829 73.92264691 73.07381299 H 72.73765784 73.91425060 72.89570619 H 72.05851515 70.26806741 73.92708748 H 70.82096660 68.19121687 74.57092596 H 69.37755104 74.06305806 73.12276746 NAME = C16H27NO6S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C16H27NO6S/c1-9-5-6-12-10(2)13(18)17(24(4,19)20)14-16(12)11(9)7-8-15(3,21-14)22-23-16/h9-14,18H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1 # SMILES : C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](OO3)(O[C@H]4N([C@H]([C@@H]2C)O)S(=O)(=O)C)C # Smarts: Unknown # Reference code: RIQLAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 7.16979345 19.53877272 21.57698373 O 5.51289678 19.90015387 20.00116400 C 6.92384321 20.87654355 22.07734883 H 7.21783700 20.83335379 23.13223280 C 6.07501898 18.93504939 20.89167256 C 5.00866786 18.39516736 21.87367914 H 4.03810166 18.41591221 21.35907632 H 5.24576039 17.33940693 22.06718158 C 4.94054757 19.11460929 23.22850984 H 4.16116927 18.62529499 23.82790599 H 5.88785851 18.93533747 23.76165651 H 6.01207126 21.07462823 24.81968382 C 6.65972717 17.87251988 19.97658632 H 7.26613202 18.34358676 19.19386469 H 5.86286329 17.27965856 19.51312667 H 7.30368789 17.21249699 20.56967641 C 4.06808230 20.77551863 25.66674294 H 4.22734949 19.70671762 25.85671218 H 3.00514555 20.91966097 25.42054892 C 4.67031968 20.63154917 23.18897234 H 3.60382310 20.79541752 22.95536891 O 7.31498905 21.98688521 19.10272879 H 6.66633559 21.25804432 19.17883910 N 7.78003489 21.86660136 21.46652826 C 4.96717230 21.31243172 24.54743551 C 4.85466780 22.84039998 24.44714593 H 5.14622688 23.28459036 25.41067639 H 3.79551603 23.11254986 24.29154122 C 5.69828638 23.43936742 23.32024762 H 6.77009219 23.28796595 23.51891691 H 5.54339557 24.52604255 23.28490688 C 5.97453056 23.37141605 20.68939757 H 5.30469862 23.11543343 19.85839840 C 7.33101261 22.68585349 20.33980422 H 8.10021033 23.45514364 20.21522437 C 5.43393825 21.29252619 22.01774336 H 4.26569955 21.30758035 26.60733716 C 6.13674537 24.89356847 20.70191689 H 5.18534823 25.39662148 20.92549762 H 6.47411147 25.24509862 19.71773757 H 6.87758538 25.22150748 21.44409449 C 5.29681590 22.82142574 21.97201188 H 4.21558423 23.01446043 21.85196249 C 10.15179293 20.67774061 20.73984687 H 11.22715176 20.66369186 20.95000938 H 9.95247219 21.02104230 19.71922626 H 9.69619752 19.69891197 20.91722568 S 9.40760047 21.84539250 21.87005540 O 9.49179181 21.30280793 23.21264609 O 9.93912956 23.15839099 21.56610735 NAME = C31H26N2OS2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C31H26N2OS2/c1-21-13-17-24(18-14-21)30(25-19-15-22(2)16-20-25)27-11-7-8-12-28(27)31(36-30)33(26-9-5-4-6-10-26)32-29(35-31)23(3)34/h4-20H,1-3H3/t31-/m0/s1 # SMILES : Cc1ccc(cc1)C1(S[C@]2(c3c1cccc3)S[C]([N]N2c1ccccc1)C(=O)C)c1ccc(cc1)C # Smarts: Unknown # Reference code: RIRGOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 55.89048224 62.28862350 69.97690525 C 54.74462397 63.25153102 69.76692866 H 55.11098803 64.11881936 69.19737801 H 54.34361569 63.62886908 70.71411934 H 53.96625325 62.75706323 69.17653400 S 58.12086613 61.42433399 71.42297160 S 60.16396576 63.45710972 72.46554678 N 57.43394800 63.33960107 73.06064791 N 56.51924525 63.36775140 72.08137357 C 59.00602204 61.64222332 74.05818253 C 60.33438959 61.69583867 74.47501943 C 60.75772481 60.86800800 75.52224606 C 59.84290015 60.04237324 76.16892466 C 58.50242145 60.01987744 75.76739813 C 58.08512155 60.80940985 74.70235033 C 58.63080963 62.48111379 72.86074074 C 61.27200171 62.64319072 73.73456421 C 56.74325034 62.48038321 71.15571184 C 57.14126525 64.04000326 74.25917006 C 55.80191647 64.16890138 74.65627396 C 55.49065008 64.83785193 75.83680750 C 56.50181563 65.36774611 76.64221817 C 57.83181808 65.23752821 76.24075844 C 58.15590531 64.58967953 75.05130650 H 60.17596241 59.40735649 76.98955526 H 57.78907704 59.37347386 76.27742452 H 57.05113689 60.77931189 74.35927261 H 55.01992878 63.74035338 74.03304727 H 54.44678848 64.93277582 76.13587981 H 56.25310870 65.88134256 77.57028767 H 58.63615287 65.65921016 76.84403896 H 59.18990193 64.54425494 74.72474721 H 61.19598657 61.21792675 71.36729560 H 60.76154672 63.28987038 76.41071127 H 62.91153822 59.72883871 70.42488750 H 65.93346702 59.73100871 70.53225713 C 62.38083827 61.81512966 73.06790369 C 62.14827799 61.10342112 71.88501582 C 63.12329909 60.26728738 71.35032875 C 64.36938177 60.10757118 71.97338217 C 64.59554466 60.81628075 73.15785712 C 63.62124545 61.65612511 73.69807329 C 65.43096770 59.22650583 71.37150822 C 61.82782324 63.77760581 74.59718764 C 61.45153142 63.97934059 75.92748162 C 61.93844269 65.07020846 76.65286632 C 62.81506224 65.99426582 76.07993509 C 63.19421488 65.78521119 74.74385465 C 62.71411578 64.70219496 74.01896180 C 63.33590509 67.17408713 76.85558590 H 61.80257604 60.87155983 75.83070621 H 65.55337025 60.71424456 73.67102467 H 63.83438840 62.19600594 74.62011170 H 66.20170226 58.96495777 72.10717211 H 65.00393890 58.29447150 70.97776001 H 61.62432150 65.19926977 77.69021083 H 63.87803701 66.48731985 74.26353485 H 63.03069795 64.56922075 72.98367882 H 62.96182828 67.17367012 77.88658504 H 64.43464658 67.17282346 76.89561776 H 63.03312372 68.12234702 76.38828116 NAME = C28H24O2:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C28H24O2/c1-29-25-17-13-23(14-18-25)27(21-9-5-3-6-10-21)28(22-11-7-4-8-12-22)24-15-19-26(30-2)20-16-24/h3-20H,1-2H3/b28-27+ # SMILES : COc1ccc(cc1)/C(=C(/c1ccc(cc1)OC)\c1ccccc1)/c1ccccc1 # Smarts: Unknown # Reference code: RIRMIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.44935654 24.02086535 21.11469184 H 5.56274523 24.65719002 21.19801222 H 6.14693167 22.96442997 21.19578189 C 16.20423022 19.11064967 17.75832975 C 14.89413458 18.62243807 17.67142349 H 14.69249125 17.60765032 17.33531600 C 13.82636322 19.44600576 18.02627050 H 12.81225711 19.05499525 17.95276383 H 16.55331629 17.05093730 16.02389214 H 16.67177097 16.42598469 17.70456580 C 10.61032986 20.51500326 16.22644745 H 9.80511472 20.28794542 16.92565315 C 10.54348984 20.05251576 14.91346501 H 9.68758386 19.45812405 14.59260706 C 11.56507318 20.35314548 14.01001905 H 11.51033926 19.99826830 12.98085789 C 12.88702608 21.63453381 18.85065453 C 11.76586816 21.76445861 18.07237821 C 14.02306503 20.75982933 18.47267373 C 15.35089862 21.21761490 18.58060006 H 15.53747454 22.22824826 18.94450415 C 16.42415870 20.41695625 18.22091890 C 10.52395437 22.40729513 18.56542282 C 9.83568035 23.34642599 17.77262597 H 10.22733485 23.60014414 16.78730043 C 8.68013426 23.96590143 18.22354278 H 8.16053281 24.70355457 17.61298268 C 8.15642752 23.64659251 19.48552585 C 8.80627340 22.69277796 20.27934662 H 8.41416180 22.40945092 21.25371898 C 9.97391033 22.08875675 19.81444932 H 10.47067122 21.34964032 20.44186684 C 13.04792846 22.36182543 20.13722310 C 12.80876017 23.74362060 20.22988950 H 12.48168882 24.28599623 19.34342420 H 13.70343090 20.61828268 21.22509606 C 11.71014405 21.26786440 16.67228106 C 12.65162306 21.12290707 14.43235421 H 13.44653797 21.37729711 13.73087481 C 12.72363030 21.57422633 15.74804128 H 13.57427315 22.17261300 16.07252707 H 7.14898124 24.26245196 21.93079876 C 12.98378303 24.42019112 21.43470205 H 12.79793281 25.49343979 21.48237646 C 13.40048896 23.73059071 22.57587420 H 13.53500191 24.25999813 23.51913517 C 13.65548630 22.35989473 22.49564302 H 13.98770160 21.81319525 23.37858073 C 13.49215804 21.68617079 21.28669393 O 17.32475469 18.39932693 17.43098658 C 17.14990133 17.07097483 16.94992929 H 18.15631518 16.69541040 16.74010297 H 17.44842183 20.78140673 18.29135791 NAME = C33H30PSSi:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C33H30PSSi/c1-27-25-34(35,26-30-17-9-4-10-18-30)33(28(27)2)36(31-19-11-5-12-20-31,32-21-13-6-14-22-32)24-23-29-15-7-3-8-16-29/h3-22,25,34H,26H2,1-2H3 # SMILES : CC1=C[P@](C(=C1C)[Si](c1ccccc1)(c1ccccc1)C#Cc1ccccc1)([S])Cc1ccccc1 # Smarts: Unknown # Reference code: RIXMAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.39953402 44.36880086 38.71027174 C 38.42636436 42.23878441 39.06906094 H 37.68188883 42.01882823 38.30341836 C 38.98432226 41.20273543 39.82050750 H 38.68117606 40.17093572 39.64075707 P 38.79855312 44.30275906 43.94259944 S 38.39985798 45.91830530 42.91094884 H 37.83455750 44.85034087 46.26022810 C 37.78448163 42.79934905 43.52774255 H 38.17303997 41.98784769 44.16045561 H 38.02128484 42.56356810 42.48270086 C 36.31406973 43.01564179 43.72614502 C 35.70228731 42.72328810 44.95309688 H 36.30293676 42.31182453 45.76643215 C 34.33941351 42.94969772 45.14176958 H 33.87759856 42.71036300 46.09993882 C 33.56774420 43.47826046 44.10470916 H 32.50223451 43.65541179 44.25036641 C 34.16853540 43.77602169 42.88051556 H 33.57342983 44.19091187 42.06691541 C 35.53115724 43.54720825 42.69167336 H 36.00171078 43.78753513 41.73817716 C 39.93235832 41.48832403 40.80464710 Si 41.50689187 43.20155499 42.47848695 C 40.52483222 43.73152917 43.98573153 C 40.95026539 43.79153684 45.28110370 C 39.91582231 44.21335803 46.27681698 C 38.71303650 44.49198812 45.73015265 C 42.62404893 44.56393068 42.00773741 C 43.30725604 45.53883181 41.72455265 H 45.87434643 45.59532627 40.94682073 C 42.34592018 43.50804948 45.74860093 H 43.03077424 43.32341267 44.91627500 H 42.73669486 44.35561642 46.33092755 H 42.37455986 42.62822222 46.40989407 C 40.23559178 44.33261052 47.73624186 H 39.34930360 44.62272951 48.31115691 H 40.61590240 43.38437746 48.14413509 H 41.01760103 45.08646757 47.91248426 C 42.51410672 41.66252134 42.88580826 C 41.98092067 40.65271045 43.70557001 H 40.99586745 40.78647888 44.15789496 C 42.69626096 39.48322732 43.96511947 H 42.26588202 38.71140762 44.60405571 C 43.96484903 39.30437737 43.40939039 H 44.52768637 38.39329526 43.61353791 C 44.51107991 40.29761628 42.59446791 H 45.50249952 40.16338505 42.16078954 C 43.79017859 41.46435741 42.33463150 H 44.22813736 42.23709213 41.70043572 C 40.33576290 42.81102320 41.05790219 C 39.77769466 43.83933880 40.27939052 H 40.07014583 44.87343107 40.45802165 H 40.36159695 40.66802462 41.38187750 H 43.75762777 50.08724726 41.23421455 C 44.07055922 46.69192093 41.40481958 C 43.48001582 47.97003136 41.48315296 H 42.43827697 48.05208900 41.79041659 C 44.22376341 49.10411278 41.17115023 C 45.55984456 48.98648630 40.77918474 H 46.13809697 49.87753511 40.53571196 C 46.15268444 47.72383480 40.69942134 H 47.19440885 47.62814415 40.39351910 C 45.41835377 46.58250673 41.00822605 NAME = C14H11FN2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H11FN2/c1-2-12(13(9-16)10-17)6-3-11-4-7-14(15)8-5-11/h3-8H,2H2,1H3/b6-3+ # SMILES : CCC(=C(C#N)C#N)/C=C/c1ccc(cc1)F # Smarts: Unknown # Reference code: ABAKIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.01180351 24.26645256 23.11284498 N 28.19372697 22.73890977 24.57585175 C 32.36674314 24.36133311 22.46250404 H 32.53239353 23.47267701 21.83946143 C 33.50345663 24.47319878 23.49532890 H 34.47131819 24.55620178 22.98509336 H 33.53553609 23.58390579 24.13724951 C 31.17795564 21.81799226 23.05758590 C 30.48239661 23.01355412 23.39241387 N 31.75932957 20.84348091 22.78627364 F 28.12507528 31.48556662 24.68563940 C 29.98878267 27.93107492 23.67201105 C 30.58050523 29.17551624 23.36983159 H 31.54479597 29.19379145 22.86054179 H 32.38926766 25.22523784 21.78453544 C 28.74004937 27.93368334 24.33229438 H 28.25028790 26.99406038 24.58436499 H 33.37755464 25.35250072 24.13988658 C 30.69006641 26.72025777 23.29155358 H 31.64726571 26.88910429 22.79206081 C 28.11201522 29.12270244 24.67322312 H 27.14959848 29.13305248 25.18186120 C 28.73626734 30.32790363 24.35323319 C 30.27773742 25.43916896 23.49463344 H 29.32218605 25.26067256 23.99112274 C 29.96535590 30.37642344 23.70465540 H 30.41930793 31.33815956 23.47290491 NAME = C14H8ClN3S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H8ClN3S/c15-10-6-7-11-12(8-10)19-14-17-16-13(18(11)14)9-4-2-1-3-5-9/h1-8H # SMILES : Clc1ccc2c(c1)sc1n2c(nn1)c1ccccc1 # Smarts: Unknown # Reference code: ABAQOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.22879622 34.95931269 20.00906142 C 36.83511130 34.90453883 21.65317435 H 37.58616271 35.07991097 20.88687411 C 35.96785345 33.81902718 21.55044988 H 36.04374081 33.13708711 20.70658797 C 34.99236595 33.60274221 22.52998693 C 34.84343856 34.46171419 23.61792574 H 34.06657094 34.28670343 24.35906185 N 37.45961295 36.90913473 23.05354918 N 38.58656304 38.78747383 23.33475543 C 39.64235900 38.46684583 20.51478034 H 39.20121431 39.44918883 20.67601126 C 40.49551106 38.23538105 19.43810287 H 40.72007888 39.04563194 18.74480604 C 41.05787634 36.97200921 19.24335528 H 41.72209734 36.79289784 18.39825492 C 40.77478759 35.94116103 20.14183397 C 39.92638188 36.16845382 21.22375070 H 39.74304642 35.37111516 21.94413282 C 39.34110340 37.43106057 21.41302831 C 38.47950347 37.71377229 22.56223561 C 36.71602597 35.76287044 22.74471107 C 35.70903287 35.54936064 23.71297051 S 35.67664779 36.79215689 24.95865462 N 37.65334957 38.72254737 24.35121360 C 37.00211271 37.59948232 24.16179249 NAME = C25H24F3NO2:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C25H24F3NO2/c1-18(19-11-5-2-6-12-19)29-23(30)17-22(20-13-7-3-8-14-20)24(31,25(26,27)28)21-15-9-4-10-16-21/h2-16,18,22,31H,17H2,1H3,(H,29,30)/t18-,22-,24+/m0/s1 # SMILES : O=C(C[C@H]([C@@](C(F)(F)F)(c1ccccc1)O)c1ccccc1)N[C@H](c1ccccc1)C # Smarts: Unknown # Reference code: ROGWUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.87218764 31.08755414 17.72013302 O 33.62642596 26.81409010 23.17230795 H 33.45480768 26.37703258 25.65229058 H 34.18580254 26.70113180 28.04128622 C 33.40120593 28.45726157 26.09834951 C 33.26612276 30.87762682 26.12305136 C 31.94940845 30.81262013 26.57957516 C 31.35293098 29.56705925 26.78616143 H 30.31900460 29.50439703 27.12608392 C 32.07627802 28.39977603 26.54529795 H 31.60296698 27.42726847 26.69422616 H 33.66540089 32.26868485 22.85999027 H 31.38590559 31.72749838 26.76285410 C 34.78422693 27.02646249 23.52271225 C 35.92581946 27.09353547 22.50934725 H 36.90077334 27.19275241 23.00898138 H 35.91658770 26.13320745 21.97852503 C 35.68206051 28.26417063 21.53485541 H 34.66477890 28.12764726 21.14323718 C 36.64006729 28.28776147 20.28516184 C 36.44368220 27.02755558 19.37687013 C 35.70697460 29.59767110 22.26476491 C 36.83883061 30.04724259 22.96083516 H 37.74260777 29.43966588 22.97962800 C 34.56935346 30.41303616 22.24921271 C 36.36333065 29.54845240 19.46581555 C 37.34632521 30.53427737 19.34671891 H 38.31771436 30.37543449 19.80731036 C 34.85077438 30.93930044 18.17635220 C 35.11086965 29.76170410 18.87407060 H 34.32532103 29.01157448 18.95394379 O 38.01514712 28.29951905 20.65857799 H 38.23457055 27.41767936 21.00018866 F 37.05306077 25.92777407 19.93315932 F 37.00234725 27.19034180 18.16076233 F 35.14370821 26.69639714 19.19503949 C 36.83728989 31.28803618 23.59874906 H 37.73118130 31.62581244 24.12373775 N 35.14551145 27.19915580 24.82673079 H 36.10553066 27.44738659 25.03450112 C 34.17988733 27.15982988 25.91933481 C 34.90179229 26.76645235 27.21358813 H 35.65053976 27.52430820 27.48844937 H 35.40234451 25.79484882 27.10529333 C 33.98695634 29.70756316 25.88182027 H 35.00547233 29.77640490 25.49926925 C 34.56463129 31.65368915 22.88431559 C 37.08053270 31.71553234 18.65343417 H 37.85621188 32.47733969 18.57540029 C 35.83368265 31.92361909 18.06578203 H 35.62733279 32.84691834 17.52477343 C 35.70208983 32.09935410 23.55707707 H 35.70362753 33.07066265 24.05194562 H 33.73644744 31.84358898 25.94119654 NAME = C27H35NO5S:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C27H35NO5S/c1-4-20-17-33-27(28(20)34(31,32)21-13-11-18(3)12-14-21)23-15-24(25(29)5-2)26(30)16-22(23)19-9-7-6-8-10-19/h6-14,16,20,23-27,29-30H,4-5,15,17H2,1-3H3/t20-,23+,24-,25-,26+,27-/m1/s1 # SMILES : CC[C@H]([C@H]1C[C@@H](C(=C[C@@H]1O)c1ccccc1)[C@H]1OC[C@H](N1S(=O)(=O)c1ccc(cc1)C)CC)O # Smarts: Unknown # Reference code: ROHKII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.63081010 50.50711946 41.51446706 C 32.99103108 48.06461039 42.22806879 H 34.04858906 48.14994329 41.92973793 C 32.18076353 49.05103582 41.37558926 H 31.12068634 48.98231924 41.66317603 H 32.22548222 48.75719212 40.31756123 C 32.54813287 46.61074904 41.93358049 H 32.45104289 46.53401446 40.83601999 O 31.21511962 46.34467627 42.40603437 H 31.27695717 46.14090783 43.35326568 C 33.53768939 45.53443236 42.39275864 H 34.54659695 45.83477247 42.06673696 C 33.20951070 44.14165755 41.85379018 H 33.92864429 43.39553390 42.21719085 H 33.23682712 44.12378048 40.75432175 H 32.20601645 43.81960657 42.16101381 N 33.59354351 50.74369213 39.17471226 C 34.74513895 50.01086659 38.58391812 H 35.09619412 50.53761108 37.68558528 C 34.35790902 48.57916688 38.19975996 H 34.12641580 48.01169316 39.11454061 H 33.42569907 48.63596470 37.62072110 C 35.43871801 47.86574618 37.38775451 H 35.12112254 46.84967734 37.12112814 H 36.38390755 47.77529762 37.94232451 H 35.65267190 48.40187962 36.45194321 C 35.76608314 50.12329801 39.72167361 H 36.47032695 49.28510957 39.77813844 C 32.91181003 50.89421446 42.95077013 C 32.99665581 49.95966995 43.91382852 H 33.14609998 50.26270844 44.95326697 C 32.90121356 48.47295707 43.70579091 H 31.93689443 48.12615417 44.11842193 O 33.88118361 47.80790880 44.53342705 H 34.75263488 48.12057612 44.23881830 H 33.57585581 45.52830330 43.49358440 C 33.83054213 50.90887996 40.63951746 H 34.08162413 51.96566807 40.85089294 H 31.81919984 51.14879297 41.13803903 H 31.38720970 53.00316282 42.09632631 S 32.97083927 52.05100522 38.33451353 O 31.80621085 52.48144030 39.08159097 O 32.88168798 51.63355965 36.95141646 C 34.19874863 53.33697349 38.46093921 C 35.21760567 53.42616208 37.50827054 H 35.19620345 52.78255497 36.63023035 C 36.23531171 54.36185076 37.68273189 H 37.02644944 54.43471927 36.93502078 C 36.25843073 55.21502331 38.79555629 C 37.35017351 56.23589766 38.96692428 H 37.65989120 56.31944078 40.01683435 H 37.00583120 57.23228142 38.65115852 H 38.23359052 55.98749323 38.36636797 C 35.21750999 55.11467913 39.73057917 H 35.20674275 55.76987723 40.60304520 C 34.19008746 54.18994900 39.57037296 H 33.37986949 54.13588666 40.29466258 H 36.33062324 51.07074785 39.65312685 C 33.09957415 52.33637589 43.24405361 C 34.17703651 52.77249480 44.03382999 H 34.87987255 52.03440851 44.42061035 C 34.37391345 54.12746157 44.29613680 H 35.22237217 54.44160350 44.90454747 C 33.49753473 55.07974389 43.77213318 H 33.65121250 56.13955225 43.97533034 C 32.42204986 54.66253088 42.98511460 H 31.72719559 55.39551037 42.57451056 C 32.22895522 53.30785354 42.71786470 NAME = C18H29NO3S:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C18H29NO3S/c1-5-6-8-13-15-16(17(20)14-11-9-7-10-12-14)19(15)23(21,22)18(2,3)4/h7,9-12,15-17,20H,5-6,8,13H2,1-4H3/t15-,16+,17-,19-/m0/s1 # SMILES : CCCCC[C@H]1[C@@H](N1S(=O)(=O)C(C)(C)C)[C@H](c1ccccc1)O # Smarts: Unknown # Reference code: ROKXUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.78335931 32.90760012 33.13796063 C 31.61729611 33.72912881 34.36231977 C 30.61430267 32.67921138 32.20977249 C 30.46859506 33.90903028 31.30098601 C 29.39187007 33.75992901 30.22407050 C 29.09805461 35.05817437 29.45864397 S 30.82443620 31.20000811 35.11574625 O 30.84064534 30.04729906 34.23311430 O 29.56098930 31.87022268 35.39972968 C 31.62078835 30.75275931 36.72578090 H 32.74982518 32.97433666 32.62946332 H 30.58578408 33.98890777 34.61485113 H 29.68880083 32.51613950 32.78020363 H 30.78360021 31.77028291 31.61367738 H 30.24386812 34.78966689 31.92576344 H 31.44105098 34.12541425 30.83109539 H 28.45895953 33.40485650 30.69147145 H 29.69286917 32.97264272 29.51186236 H 28.28616815 34.86570121 28.74009831 H 30.74754702 34.91106033 28.03234022 H 32.78707374 29.13629326 35.83367625 C 30.61593853 29.81087136 37.40866161 C 31.82749504 32.02830047 37.55054576 H 31.04468656 29.47518479 38.36293440 H 29.66578621 30.31707210 37.61545957 H 30.41506820 28.92425361 36.79468505 H 30.89587955 32.59786852 37.65279490 C 30.30079881 35.64793556 28.71658576 C 32.58120941 35.92887229 33.88205276 C 32.19071418 37.98925857 32.01835330 C 31.37324248 37.90149606 33.14699951 C 31.57204284 36.87958488 34.07525055 H 28.70459217 35.80782820 30.16524158 H 30.00601243 36.51965097 28.11674610 H 31.08709619 35.97985622 29.40874239 H 32.03671882 38.78649021 31.29136722 H 30.58085431 38.63272859 33.30694039 H 30.93079160 36.81611199 34.95686672 C 32.67573520 34.73612549 34.81359999 O 33.97092008 34.15459720 34.78570485 C 32.94328838 30.03501574 36.44118576 H 33.82728636 33.19312228 34.89318161 H 33.65501283 30.68611801 35.92016914 H 32.16438100 31.74505728 38.55771017 H 32.59713791 32.67802076 37.11689885 H 33.39440889 29.73279033 37.39701594 C 33.40769975 36.03106871 32.75840462 C 33.21354603 37.05741337 31.83327182 H 32.43100827 35.06216331 35.84314710 H 34.20483584 35.30189236 32.62252699 H 33.86430057 37.12888482 30.96140791 NAME = C25H28N4:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C25H28N4/c26-17-22(20-11-13-21(14-12-20)23(18-27)19-28)15-16-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h11-16,24-25H,1-10H2/b16-15+ # SMILES : N#C[C](c1ccc(cc1)[C](C#N)C#N)/C=C/N(C1CCCCC1)C1CCCCC1 # Smarts: Unknown # Reference code: ROLDAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.16831091 47.64298028 29.19284914 N 32.87325119 46.42771223 33.15231327 C 34.63708984 44.75448184 32.76419370 C 33.56939867 45.31704787 33.44204453 C 33.17048822 47.26702878 31.98189159 C 32.00054708 47.30588233 30.98476645 C 32.36286153 48.14650562 29.75368140 C 32.82073934 49.55598988 30.14450650 C 33.98253901 49.50964393 31.14306553 C 33.63176234 48.67792346 32.38350540 C 31.76341011 46.82848496 34.04668834 C 32.25012641 47.16658684 35.46475739 C 31.08509858 47.63570718 36.34471806 C 29.94615911 46.61045858 36.36982266 C 29.47036587 46.26921626 34.95344167 C 30.62748061 45.79346333 34.06657644 H 33.22747015 44.80394101 34.34215716 H 34.01367506 46.78708669 31.46848197 H 31.73766787 46.27859282 30.69420238 H 31.10982664 47.73866446 31.46879343 H 31.50043163 48.19532947 29.07395474 H 33.11385216 50.12110262 29.24836034 H 31.97460774 50.10372382 30.59341376 H 34.86939791 49.07492871 30.65177224 H 32.83232004 49.18705758 32.94630037 H 31.35829704 47.75248058 33.60954807 H 32.71376309 46.27538015 35.91786248 H 33.03422036 47.93538948 35.40910523 H 31.44888905 47.83305799 37.36301096 H 30.70320928 48.59792168 35.96220984 H 30.29453082 45.69074272 36.86888504 H 29.10732376 46.99029480 36.97036548 H 28.68872237 45.49703647 34.98475110 H 29.00475377 47.16059724 34.49887692 H 30.28352922 45.60751459 33.03895416 H 31.01012795 44.83359880 34.44971725 N 40.71721540 41.93358265 28.54951691 N 40.67677670 38.79933737 31.69952582 C 40.25609633 41.48370754 29.52493613 C 40.23231703 39.77825428 31.24103335 C 39.67465556 40.96507226 30.70723341 C 38.58224614 41.60704028 31.32818815 C 38.02354581 42.80788046 30.78208389 C 36.96609744 43.43471043 31.37926410 C 36.36766861 42.92427035 32.57406691 C 36.92905693 41.72442100 33.11428303 C 37.98737801 41.09167972 32.52249064 C 35.27103718 43.56458260 33.20560593 C 34.74901347 42.96686913 34.39623448 H 38.45770445 43.22151211 29.87214963 H 36.49850498 41.30562562 34.02407210 H 38.39047841 40.17936707 32.96106440 H 36.58083748 44.34459737 30.92155820 H 35.02518657 45.21806376 31.86157261 H 34.26910169 50.52562035 31.44946834 H 34.49562400 48.59817934 33.05896600 NAME = C20H30O4(2):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H30O4/c1-10-8-19-9-16(22)20(24)14(7-15(21)18(20,3)4)11(2)13(19)6-5-12(10)17(19)23/h8,12-17,21-24H,2,5-7,9H2,1,3-4H3/t12-,13-,14-,15-,16+,17+,19+,20-/m0/s1 # SMILES : C=C1[C@@H]2CC[C@@H]3[C@H]([C@]2(C=C3C)C[C@H]([C@]2([C@H]1C[C@@H](C2(C)C)O)O)O)O # Smarts: Unknown # Reference code: ROLGUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.88972473 22.82415226 25.63058510 H 27.00245828 22.87082443 25.88644101 H 27.35080682 23.30996982 23.26253408 H 29.10627271 22.98002853 27.78599302 C 25.31180544 26.47863205 19.36087013 H 28.17594611 27.42171634 19.76306901 H 24.96136189 25.53578588 18.92302090 H 24.43884512 27.12850998 19.53006990 H 25.93589808 26.99172943 18.61127290 O 26.51695087 23.71658641 25.88226829 O 25.56733480 26.88964844 23.51334405 C 29.66790300 25.26494076 24.36435493 C 29.26842037 24.91857890 26.75582391 C 28.78044860 24.41131061 25.33977639 C 27.28234478 24.57199616 25.02599935 C 26.91115471 24.27564061 23.55782991 C 27.22762426 25.32373422 22.47564842 C 28.73279826 25.31977721 21.97635000 C 29.72142683 24.72887929 22.95716925 C 29.20961554 26.73970067 21.56310112 C 28.16654923 27.62285492 20.84451491 C 26.73198925 27.39716425 21.39233312 C 26.80326299 26.79292631 22.81059211 C 26.36581671 25.10147942 21.23603401 C 26.06779051 26.25845446 20.62615970 C 28.79402237 26.35504945 27.05090602 C 28.86061684 24.03494493 27.94247573 H 24.90526713 26.40974156 22.98607787 H 29.17502282 26.24652491 24.31783960 H 26.96177540 25.59404638 25.26533074 H 25.82214754 24.12602107 23.57443615 H 28.75578683 24.68093816 21.08057728 H 29.54587970 27.26625988 22.46988559 H 30.11010120 26.63401626 20.94247025 H 28.45815364 28.67642414 20.96386750 H 26.14866244 28.32915892 21.37817140 H 27.52312166 27.31667027 23.45399310 H 26.10167843 24.10404307 20.88040530 H 29.05651830 27.07897606 26.26854028 H 29.24491460 26.70776324 27.98899186 H 27.70544370 26.38168039 27.18114302 H 29.38507247 24.36631519 28.85053359 H 27.78162343 24.11155231 28.11743658 H 31.31444219 23.33764218 23.23914857 H 30.55177268 23.38050056 21.55062080 O 31.29929183 23.58737152 26.68167281 C 31.01012754 25.46895543 25.11059009 C 30.80322917 24.94642454 26.54281745 C 30.57496103 23.77333686 22.56750692 H 32.22240641 23.58165415 26.38531242 H 31.29058890 26.53093352 25.11498407 H 31.83695131 24.93571709 24.62292372 H 31.29739164 25.57616907 27.30161621 NAME = C17H30O3:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C17H30O3/c1-14(2)8-6-9-15(3)12(14)7-10-16(4)13(15)11-17(5,19-16)20-18/h12-13,18H,6-11H2,1-5H3/t12-,13+,15-,16+,17+/m0/s1 # SMILES : OO[C@]1(C)C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C # Smarts: Unknown # Reference code: ROQQOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.10444242 51.38762047 34.95345618 H 39.25403528 49.41109580 36.74728845 H 36.93053589 50.23780120 36.41347079 H 36.62273693 52.33350110 35.35671191 H 38.11043692 50.94090333 34.84306556 H 39.09469320 52.33090938 34.39802793 C 38.94102495 50.34852616 37.23311120 C 37.41891973 50.37921388 37.39035449 C 36.94384366 51.68189344 38.03520930 C 38.96309548 52.87003414 37.12712855 H 39.40391169 50.34892388 38.23554214 H 37.09519803 49.52602244 38.00499233 H 37.31680173 51.71375724 39.07382468 H 35.84445964 51.69251767 38.10591326 H 39.33890821 52.77982238 38.16541508 C 39.63921533 54.13515876 36.56226762 C 36.61875271 53.20212597 36.02358134 H 39.36887291 54.27884651 35.50445347 H 37.00775471 54.05795342 35.45510263 H 35.56924230 53.42272962 36.26636043 C 37.41576160 52.97434289 37.32253264 C 37.10026386 54.14922367 38.27077936 H 39.25799948 55.02171973 37.08511426 H 37.72636238 54.11456165 39.17453250 H 36.04931863 54.10271452 38.59106116 H 37.24832919 55.12614838 37.79188849 O 43.10339468 52.59727560 36.52041092 O 44.01231372 50.86528615 35.20722803 O 45.30062165 51.56011761 35.17111819 C 41.74493778 52.86032321 36.05288885 C 41.01785013 51.63273867 36.64157669 C 41.96882301 50.48733862 36.29363701 C 43.34730061 51.18083503 36.44150397 H 41.88549696 49.62830341 36.96839838 H 41.85285891 50.12142959 35.26400781 H 42.01581859 52.08990355 34.00078754 H 39.81010666 50.71528222 34.44735791 H 44.98817301 52.48795033 35.13137714 C 44.16265626 50.77522203 37.65720230 H 41.13825286 51.77570198 37.73109847 H 45.06285863 51.39368868 37.73523610 H 44.46200762 49.72333776 37.57567023 H 43.56451723 50.91188269 38.56681570 C 41.17401196 54.11297714 36.71105952 C 41.79243092 53.02453856 34.52561483 H 41.61463222 55.02338924 36.27794728 H 40.86126532 53.43589630 34.12113327 H 42.59684340 53.73585219 34.29421167 H 41.44492908 54.09695264 37.77798731 NAME = C26H27BrO8:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C26H27BrO8/c1-14-4-3-9-26(34-14)24(29)19(28)12-21(35-26)23-18-10-17(31-2)11-20(22(18)25(30)33-23)32-13-15-5-7-16(27)8-6-15/h3,5-11,14,19,21,23-24,28-29H,4,12-13H2,1-2H3/t14-,19-,21+,23-,24-,26+/m0/s1 # SMILES : COc1cc(OCc2ccc(cc2)Br)c2c(c1)[C@H](OC2=O)[C@H]1C[C@H](O)[C@@H]([C@]2(O1)C=CC[C@@H](O2)C)O # Smarts: Unknown # Reference code: RUCRUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.56640273 31.51480503 19.41900312 C 17.67788718 34.23299074 20.02717459 C 16.53214889 33.71031835 19.43131446 C 16.48917835 32.34862582 19.13253490 H 17.52100438 30.45405705 19.17986578 H 17.71242714 35.29904341 20.26091411 H 15.68418965 34.35245756 19.20149179 C 23.06094516 32.25840324 21.91283680 O 20.96656235 33.00545721 21.15971726 O 24.13799916 30.22256416 21.97692915 C 24.29509044 32.49494554 22.50392647 C 25.02050309 31.17730450 22.59418313 O 23.98656377 36.07107977 23.21063610 O 22.06609276 30.19572480 21.04842077 C 23.76293011 34.79400629 22.79471971 C 18.77262476 33.41303542 20.32539304 C 19.98866498 34.02461364 20.97473238 C 22.94692026 30.83416941 21.57133177 C 18.70926376 32.05102229 20.01687548 C 24.68858843 33.75292944 22.94884660 C 22.50421370 34.58499550 22.19554694 C 22.14168934 33.31618594 21.74521857 H 24.34016025 30.81581282 24.58916955 H 19.72156774 34.46861474 21.95070414 H 20.40151862 34.82961352 20.34052700 H 19.55546030 31.40350683 20.24287160 H 21.84084229 35.44117369 22.10383148 H 25.37072618 35.74580305 24.75470326 C 23.29955125 32.68865930 27.46744758 H 22.76337128 33.64028429 27.57908759 H 22.68118977 32.02070949 26.85415319 O 25.18357910 28.85600696 26.52746837 C 26.29674104 29.08938733 25.65238796 H 25.15805851 28.59105830 23.87872593 H 26.88650465 28.16223722 25.69897860 O 26.20988685 31.73876939 24.54503489 O 25.28683669 31.62011288 26.71126464 C 25.29711699 30.74654968 24.04236036 C 26.97348793 33.77964169 27.06632447 C 27.16976912 30.23611186 26.19801544 C 25.88391387 29.35091339 24.19573694 C 26.48899663 31.61419565 25.94953757 C 27.38586165 32.76943123 26.29759112 O 27.50502613 30.02999948 27.55615399 C 25.23299148 36.35472632 23.84743981 H 27.67000073 34.57434612 27.34086989 H 28.11363052 30.26127441 25.63120023 H 26.77145594 29.25863986 23.54918879 H 24.50798598 33.30959703 25.79446709 H 25.96891587 31.18449851 22.03127315 H 28.40366176 32.72565421 25.90991233 H 25.65783925 33.89578056 23.41478590 H 25.19022125 37.41349706 24.11960135 H 26.08027053 36.18553314 23.16576254 C 24.64933697 32.91802111 26.81748379 C 25.56850362 33.86048404 27.58747888 H 24.74039032 29.71819875 26.65272096 H 25.55120264 33.61876037 28.66498208 H 25.18856550 34.89091408 27.49986371 H 23.41751242 32.23963941 28.46298186 H 26.71461821 29.63100212 27.96493398 NAME = C22H24N2O4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C22H24N2O4/c1-3-27-21(25)19-15-23(17-11-7-5-8-12-17)16-24(18-13-9-6-10-14-18)20(19)22(26)28-4-2/h5-14H,3-4,15-16H2,1-2H3 # SMILES : CCOC(=O)C1=C(C(=O)OCC)N(CN(C1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: RUCSOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.03563418 25.35861884 20.52772385 H 31.07453825 25.50144737 20.85246883 H 29.85176639 24.28311295 20.41191347 O 29.25273557 25.30050794 22.78647197 O 27.30784665 21.61770948 24.15684819 O 27.00724370 23.55285311 22.99789171 N 29.03153870 25.53376159 26.14442406 N 29.22002647 23.46264915 27.29839566 H 31.13978083 25.78336317 24.50774237 C 29.78388684 22.81489535 28.40255600 C 29.56854009 21.44165021 28.63309168 H 28.91540888 20.87085172 27.97646445 C 30.17787265 20.79649782 29.70955918 H 29.99168406 19.73276185 29.86050257 C 31.00189141 21.49323516 30.59126468 H 31.47128274 20.98601327 31.43284938 C 31.21954542 22.85607248 30.36992718 H 31.87328554 23.41979634 31.03597217 C 30.62967456 23.50943537 29.29368231 H 30.86057903 24.56089843 29.12560701 C 28.76270412 24.83370829 27.39702928 H 29.26986049 25.35156998 28.21073817 H 27.66985389 24.86456391 27.57752120 C 28.46443919 22.71260131 26.31239249 H 27.51486441 22.30799418 26.72337155 H 29.06116293 21.84242244 26.00252498 C 28.18710305 23.56479219 25.09337834 C 28.60097547 24.86902569 25.02212926 C 28.43980749 25.71578963 23.77536079 C 27.45542909 22.96692916 23.97297878 C 26.56781848 20.92796243 23.12232659 H 27.09854955 21.04930652 22.16694175 C 26.45716359 19.47429833 23.52998884 H 27.44847668 19.01508648 23.63642426 H 25.90236299 18.91534983 22.76468139 H 25.92320210 19.36931443 24.48329245 H 29.91693630 25.83497280 19.54550283 O 27.69813858 26.67282167 23.72790832 C 29.95604244 26.60555815 26.11430779 C 29.82211037 27.66141441 27.02856877 H 28.98378031 27.67131462 27.72482851 C 30.73417509 28.71302936 27.01776601 H 30.61664594 29.53098108 27.72829162 C 31.77616062 28.73719187 26.08716126 H 32.48164359 29.56711667 26.07543362 C 31.90638524 27.68929153 25.17547082 H 32.72408184 27.68975785 24.45474389 C 31.01298844 26.61903775 25.19371628 C 29.06337568 25.97075746 21.51136373 H 29.23054973 27.04793761 21.65247672 H 28.01696006 25.82410494 21.20998968 NAME = C25H32N2O4:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C25H32N2O4/c1-17(2)21(27-22(28)19-14-10-7-11-15-19)25(3,4)24(30)26-20(23(29)31-5)16-18-12-8-6-9-13-18/h6-15,17,20-21H,16H2,1-5H3,(H,26,30)(H,27,28)/t20-,21-/m0/s1 # SMILES : COC(=O)[C@@H](NC(=O)C([C@H](C(C)C)NC(=O)c1ccccc1)(C)C)Cc1ccccc1 # Smarts: Unknown # Reference code: RUHVOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.16090145 47.09466046 33.25504608 N 42.60069261 45.91951416 30.80209794 H 41.95263467 46.10170318 31.56692353 C 42.62407068 44.69016073 30.21027870 C 41.52118552 43.75404740 30.62652949 C 40.82190604 43.87506531 31.83664503 H 41.05689511 44.67273715 32.54318701 C 39.83143762 42.95122310 32.17133528 H 39.30079918 43.04824700 33.11863316 C 39.52405526 41.90420204 31.30072091 H 38.74668142 41.18628800 31.56297176 C 40.22113825 41.77583412 30.09667537 H 39.98762266 40.95747902 29.41532543 C 41.21848658 42.69025862 29.76691454 H 41.78826629 42.60051753 28.84279372 C 43.25389132 47.65859233 33.10656225 C 44.32177002 47.13151018 32.12599737 C 43.71020406 46.85335586 30.70536704 H 44.49126029 46.31222353 30.14792345 C 43.35112412 48.09927317 29.84775776 C 44.80659950 45.79431991 32.73664976 H 43.97838486 45.09123845 32.87219745 C 42.96958187 47.65513684 28.42946185 H 42.02412207 47.09559838 28.43302005 H 43.73429748 47.00126821 27.99074332 C 44.11215962 47.69273202 36.48741346 C 43.88731520 45.28156893 36.69344569 H 43.24808005 44.40142302 36.76070769 C 43.31153281 46.54602040 36.58384779 H 42.22503452 46.63994081 36.55880484 O 41.46901990 51.13318751 35.58503601 O 42.70882042 51.23563643 33.68552802 N 43.59233494 48.74420984 33.85460042 H 44.49919295 49.17029089 33.71176255 C 42.22986546 50.61938359 34.79252388 C 42.76966629 49.19976367 34.95009135 H 41.88911439 48.53981321 34.94139595 H 44.28491675 49.82750585 36.38604322 C 42.21384177 52.57592846 33.47184762 H 41.12218115 52.56721800 33.36974425 H 42.68508263 52.91421359 32.54534257 H 42.49064033 53.22676125 34.31003345 H 44.27638838 48.69192211 29.76155310 C 42.26417756 49.00371789 30.44227259 H 41.33566489 48.44577638 30.62755572 H 42.02475341 49.81213278 29.73731221 H 42.56618264 49.47530096 31.38623661 H 42.84102276 48.52797545 27.77487983 C 43.49859878 49.06053609 36.31429860 H 42.76958711 49.28117174 37.10576512 C 45.53873696 48.06099275 31.98317634 H 46.21602757 47.66466776 31.21455806 H 46.11825041 48.10355309 32.91732883 H 45.54948656 45.32944868 32.07464373 H 45.26747773 45.96499657 33.71830009 C 45.50346216 47.53690825 36.50476585 C 46.08502776 46.27268473 36.62077786 H 47.17052169 46.17399493 36.63568950 C 45.27666834 45.13966765 36.71259236 H 45.72532279 44.15019120 36.79646376 H 45.27243662 49.08369700 31.68404988 H 46.14093437 48.42020253 36.43077410 NAME = C23H27N3O:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C23H27N3O/c1-2-3-4-5-6-11-16-27-19-17-22(20-12-7-9-14-24-20)26-23(18-19)21-13-8-10-15-25-21/h7-10,12-15,17-18H,2-6,11,16H2,1H3 # SMILES : CCCCCCCCOc1cc(nc(c1)c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: RUJFIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.06304743 40.22939361 40.34312442 C 18.34850156 41.29039762 41.68144838 C 18.04177881 42.14906882 40.62635000 H 18.58652063 42.07901529 39.68807314 C 17.02430874 43.09392322 40.80399861 C 16.73977100 42.23426406 43.02766078 C 19.42386395 40.27201937 41.52781674 C 19.74250313 39.40340175 42.58293784 H 19.19104046 39.48568168 43.51669136 C 20.75299170 38.46546387 42.40063332 C 21.03114881 39.32276275 40.18410675 H 21.52624436 39.31903346 39.20937719 C 16.04874670 42.25697433 44.34689205 C 16.41523625 41.35999784 45.36195449 H 17.21332254 40.64680665 45.16903618 C 15.74690194 41.41231853 46.58004397 H 16.01273014 40.72657188 47.38498059 C 14.73321847 42.35484453 46.75442249 H 14.18246383 42.43277552 47.69110846 C 15.64118610 45.66388949 38.58752102 H 16.62379445 46.11434386 38.37770912 H 15.43871634 44.95805077 37.76702880 C 14.56284037 46.75004918 38.62488690 H 13.58365494 46.29139292 38.84406004 C 14.46605942 47.54709561 37.32131709 H 14.26303461 46.85523140 36.48627026 H 15.44597272 48.00389623 37.10150725 C 13.39332960 48.63834439 37.34771104 H 12.41267411 48.18070900 37.56409801 H 13.59474573 49.32692478 38.18632594 C 13.30119360 49.44023196 36.04723485 H 14.28231606 49.89696315 35.83023104 H 13.09903639 48.75265515 35.20780430 C 12.23061255 50.53469785 36.07114076 H 12.43197045 51.21947576 36.91155102 H 11.25022618 50.07764150 36.28490937 C 12.14969668 51.33318479 34.76935308 H 11.37413580 52.10947806 34.81831447 H 11.91324633 50.68163453 33.91550023 H 13.10440404 51.83178560 34.54706774 O 16.76473666 43.90451670 39.74882389 N 15.07053555 43.16835871 44.51137963 C 16.35540244 43.14115975 42.03014670 H 15.55519975 43.84059284 42.25299467 C 14.43799057 43.20570454 45.68784104 H 13.65083781 43.95833693 45.78326464 C 15.72670041 44.88945233 39.89017302 H 15.96655151 45.55938721 40.73365291 H 14.77043172 44.38727014 40.11651187 H 14.76544565 47.44275387 39.45938151 H 21.02003432 37.77894714 43.20456330 H 22.21514361 37.70049724 40.98666094 C 21.41736462 38.41806501 41.17512037 NAME = C28H20N2O4S2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C28H20N2O4S2/c31-35(32,23-13-3-1-4-14-23)29-25-17-9-7-11-21(25)19-27(29)28-20-22-12-8-10-18-26(22)30(28)36(33,34)24-15-5-2-6-16-24/h1-20H # SMILES : O=S(=O)(n1c2ccccc2cc1c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: RUJFUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.19732907 33.39718675 21.57366430 S 42.29186223 32.62296802 19.66414161 O 42.14262952 31.25581867 19.22891539 O 41.48029729 33.68383634 19.12722590 N 42.03731715 32.60234843 21.36732880 C 42.04183655 33.78442694 22.15097399 C 41.74318401 35.12441447 21.66168408 C 39.18517941 34.32631619 24.34817073 H 39.45265537 33.31538733 24.04823283 C 39.12373762 34.69448928 25.69199639 H 39.34374216 33.95600893 26.46243115 O 37.96964327 35.49382534 20.90944611 N 40.48355509 35.56247980 21.17917915 C 41.94061103 37.31854044 21.10970509 C 41.42841548 39.52444586 20.30562486 H 41.72950273 40.54741245 20.08129714 C 40.10479868 39.12187943 20.05379875 H 39.39892442 39.83732930 19.63284570 C 39.67140879 37.82324321 20.31078066 H 38.65381008 37.51558591 20.08986667 C 40.60080505 36.92685523 20.84629686 C 38.89015517 35.28174422 23.37363185 C 38.53423136 36.59050621 23.71355851 H 38.29524944 37.31445467 22.93676499 C 38.48478667 36.94484714 25.06016657 H 38.20926142 37.96117832 25.33961802 C 38.77965070 36.00016148 26.04694167 H 38.73461794 36.28318276 27.09842768 C 42.40488582 33.46795395 23.43329086 H 42.42884943 34.17750741 24.25349674 C 42.64297464 32.05939655 23.50037242 C 43.14194616 29.84424528 24.28711657 C 42.92185272 29.33863608 22.99355244 H 43.02741258 28.26942890 22.81192936 C 42.55285982 30.16595968 21.93541803 H 42.36114030 29.76222171 20.94586228 C 42.42091013 31.53217506 22.20016379 C 44.00405586 33.09946267 19.54556169 C 44.31447167 34.41035673 19.17830973 H 43.51360270 35.10899707 18.94595961 C 45.65445053 34.79161699 19.11313264 C 46.66105530 33.87371540 19.41873518 H 47.70650175 34.17733226 19.36762099 C 46.33483904 32.56437159 19.78240134 H 47.12214065 31.84754576 20.01317045 C 45.00112614 32.16596843 19.84477952 H 44.73542232 31.14577108 20.11531744 C 42.99867904 31.20021856 24.55130311 H 43.15941881 31.59670917 25.55399462 H 43.41994858 29.16132284 25.08946906 C 42.62417081 36.17263262 21.62431544 H 43.67540236 36.09570365 21.88079102 C 42.35384187 38.62937964 20.82661748 H 43.38359723 38.93319077 21.01568540 H 45.91032198 35.80941718 18.81996551 NAME = C14H7Cl3O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H7Cl3O3/c15-8-6-9(18)10(14(20)12(17)11(8)16)13(19)7-4-2-1-3-5-7/h1-6,18H # SMILES : Clc1cc(O)c(c(=O)c(c1Cl)Cl)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: RULJIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.46367206 55.79755609 36.15074963 C 42.74517596 56.39802926 38.13647878 C 42.94112537 57.34898063 39.21728016 Cl 42.52543136 54.73832408 38.59690897 Cl 42.41278845 56.86339834 40.79031654 H 45.11295763 64.49442664 35.07252182 H 44.66047153 62.15592785 34.34242977 H 42.59074590 58.72376800 34.40869837 O 42.36929325 57.79418154 34.82914728 O 43.03933089 60.11684808 34.45695476 C 42.79102746 57.88618576 36.08235651 C 43.53648538 58.57204096 39.06200335 C 44.13633798 59.13636789 37.80137179 C 43.35341377 59.08431850 36.56016442 C 43.35674603 60.24935639 35.66804588 C 43.64840835 61.61716223 36.16473487 C 43.18994286 62.06534934 37.41169120 H 42.63246488 61.39471675 38.06483901 C 43.41492695 63.38039346 37.80852684 H 43.04363376 63.72463005 38.77326379 C 44.11428779 64.25352602 36.97271619 H 44.30131051 65.27903905 37.29082942 C 44.56838003 63.81408465 35.72670121 C 44.32318454 62.50717790 35.31646835 Cl 43.75673123 59.60800144 40.41384237 O 45.21073560 59.72077083 37.86121623 NAME = C10H14O2(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H14O2/c1-6-3-4-8-5-12-10(11)9(8)7(6)2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+/m0/s1 # SMILES : O=C1OC[C@H]2[C@H]1[C@H](C)[C@H](C=C2)C # Smarts: Unknown # Reference code: XAQFAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.19680222 19.72247504 12.60080007 C 21.40843086 19.65551548 13.78506978 C 20.45668211 19.72230715 14.96318630 H 20.24272698 18.65903654 15.19591593 C 19.12152465 20.45638875 14.89828445 H 18.51872704 20.00763067 14.09374888 C 21.36818440 20.23144280 16.07555066 H 21.60630345 21.29442088 15.87924150 C 19.26407347 21.95235371 14.59998836 H 19.82783865 22.12057092 13.67296468 H 18.27368083 22.41084451 14.47609002 H 19.77064506 22.48979300 15.41416443 H 16.74039232 19.01902715 15.44040012 C 18.39644269 20.19051952 16.25545502 H 17.71373723 21.04084244 16.43261927 C 19.33289159 20.13113202 17.44546704 H 18.84413808 20.07920231 18.42233386 C 20.67440342 20.12563253 17.39483521 H 21.26115123 20.10208611 18.31601281 C 17.52112522 18.92414345 16.20716938 H 17.02799584 18.74233503 17.17189313 O 22.67865940 19.45054483 14.29225527 C 22.63760469 19.44681594 15.75000007 H 22.58764093 18.40391222 16.10343505 H 23.56860817 19.90631938 16.10083846 NAME = C5H8N2O5S2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C5H8N2O5S2/c1-11-4(9)13-6-3(8)7-14-5(10)12-2/h1-2H3,(H2,6,7,8) # SMILES : COC(=O)SNC(=O)NSC(=O)OC # Smarts: Unknown # Reference code: MOQCAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.70355924 21.67526853 27.41182939 C 16.01789778 22.61095080 27.74569886 C 14.36233210 21.23254170 28.71099830 H 14.22335881 20.64718005 27.79416150 H 13.40811181 21.38365068 29.22168528 H 15.07683402 20.72200540 29.36729452 N 17.90753159 24.21772432 26.74002273 H 17.93273622 23.90641024 25.77257603 S 16.38658840 24.35169309 27.44131265 N 20.18846886 23.79427541 26.74002216 H 20.16326379 24.10559038 25.77257575 S 21.70941235 23.66030683 27.44131148 O 19.04800054 24.00599911 28.74350865 O 23.25901464 25.44855569 28.39323340 O 21.39244057 26.33673127 27.41182921 C 19.04800035 24.00599956 27.53402648 C 22.07810230 25.40104912 27.74569850 C 23.73366749 26.77945856 28.71099830 H 23.87264172 27.36482017 27.79416166 H 24.68788719 26.62834979 29.22168636 H 23.01916476 27.28999481 29.36729364 NAME = C12H7Cl3:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H # SMILES : Clc1cc(Cl)c(cc1c1ccccc1)Cl # Smarts: Unknown # Reference code: ABESIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.66412228 13.27601982 20.64976231 C 15.50818073 13.78498063 22.40164612 H 15.37270601 12.74948659 22.71314269 Cl 14.81482504 17.45736127 18.79657536 Cl 16.78135239 22.25177074 20.16409338 C 16.06556283 17.87028762 21.20642121 C 15.66222057 18.41801125 19.97420841 C 15.88519053 19.75825412 19.66566463 H 15.55523374 20.15942171 18.71049926 C 16.51806616 20.59605146 20.58292985 C 16.92204535 20.08033856 21.82283967 C 16.69146044 18.73700409 22.11299264 H 17.02681597 18.34469908 23.07161240 C 15.85594131 16.45333033 21.59415962 C 16.39981506 15.40312416 20.83915799 H 16.97095631 15.62664814 19.93878192 C 14.96362042 14.82224568 23.15941557 H 14.39643898 14.60101339 24.06342734 C 15.13915157 16.14714256 22.76058591 H 14.70328075 16.95552302 23.34836743 Cl 17.71028081 21.07522724 22.99735511 NAME = C24H29N3O2:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C24H29N3O2/c1-9-27-20(14-16(2)26-27)21(29-22(28)24(6,7)8)19(15-25)17-10-12-18(13-11-17)23(3,4)5/h9-14H,1H2,2-8H3/b21-19- # SMILES : N#C/C(=C(\c1cc(nn1C=C)C)/OC(=O)C(C)(C)C)/c1ccc(cc1)C(C)(C)C # Smarts: Unknown # Reference code: SAFXUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 45.85061644 35.92805459 34.01842261 C 46.94827863 38.27276163 34.06801110 C 46.36535290 36.97341014 34.07646368 H 44.60487799 38.73862333 32.77397933 C 47.26369446 39.78002276 39.42299551 H 47.73577567 39.16754599 40.18679477 H 46.74429084 40.68726527 39.72021263 C 47.29372730 39.43990648 38.13148015 H 46.82179282 40.04090769 37.35946621 C 47.63098791 38.71638959 35.16399628 C 46.73614561 39.08714577 32.84598368 C 45.45269489 39.23316955 32.29927391 C 45.25282884 40.00955748 31.16439018 H 44.23820738 40.10674363 30.77780547 C 46.31725041 40.65928093 30.51524470 C 47.59758174 40.47893595 31.05409515 C 47.80842181 39.70625085 32.19460756 C 46.05323646 41.51176685 29.26722367 C 45.42265211 40.62573580 28.16935701 H 46.09443122 39.79967019 27.89976444 H 45.22917355 41.21919228 27.26446884 H 44.46885754 40.18889768 28.49214294 C 45.08060702 42.65565057 29.63320633 H 44.11880651 42.27457883 30.00002453 H 44.87830789 43.28124498 28.75221148 H 45.50764341 43.29657973 30.41664021 C 47.33975263 42.13662278 28.70263230 H 47.82800800 42.80130128 29.42894175 H 47.09721624 42.73962911 27.81723184 H 48.06625437 41.37356580 28.39078617 H 47.92217304 42.35498569 33.78504313 N 48.40526090 37.34261197 38.46011296 C 48.81922566 36.34030537 37.67557739 C 48.58567205 36.63421736 36.31405937 H 48.83486122 36.03267861 35.44854728 C 48.00996454 37.89469269 36.30001423 C 49.43800620 35.11968529 38.26886297 H 50.47079997 34.98813996 37.91733576 H 48.87825802 34.21711314 37.98820439 H 49.45003731 35.19858416 39.36135292 O 47.92898929 40.07505127 35.22487626 O 50.16587941 39.66645844 35.09920183 H 48.46141919 40.93960759 30.57873546 H 48.82230215 39.56582410 32.56872526 C 49.27026169 40.45934285 35.24198304 C 49.39535956 41.97700217 35.37832534 C 48.96407486 42.59588676 34.02731009 H 49.06539566 43.68844434 34.08299686 H 49.59777300 42.23777800 33.20526171 C 50.86479469 42.31603032 35.66794936 H 51.52672909 41.93433636 34.88184008 H 51.19387282 41.88270124 36.62113910 H 50.98509704 43.40595493 35.72617699 C 48.49340296 42.50700040 36.50868062 H 48.73578316 42.03826701 37.47139303 H 47.43186626 42.33286382 36.29651430 H 48.64407103 43.59021669 36.61250433 NAME = C20H26N4O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H26N4O4/c1-9-10(2)18(22-24-20(15(7)27)16(8)28)12(4)11(3)17(9)21-23-19(13(5)25)14(6)26/h21-22H,1-8H3 # SMILES : CC(=O)C(=NNc1c(C)c(C)c(c(c1C)C)NN=C(C(=O)C)C(=O)C)C(=O)C # Smarts: Unknown # Reference code: SAJLAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.86863655 30.01054021 26.65709925 N 22.11055722 34.06248330 26.29188252 H 21.22629096 34.51654887 25.96203657 C 18.26442028 32.18886206 25.90634672 H 17.51209873 32.92513230 25.60450489 H 18.30685745 31.36053866 25.18723814 C 19.59257356 32.88522560 25.99772572 C 20.81487297 32.18162904 26.42841783 H 23.00277055 30.39446031 26.57535785 C 23.34324365 34.74130308 26.40249107 H 21.74765793 35.41228366 24.33591795 N 21.99947749 32.79194430 26.55056093 H 17.99370996 31.72388798 26.86299650 C 20.85755101 30.73265910 26.76159898 C 22.17518128 30.16021535 27.25570455 H 22.05700544 29.07734202 27.35732672 H 22.43968236 30.59177806 28.23120420 H 22.75518187 33.44802640 28.70241114 C 23.64277450 35.68848041 25.39935748 C 24.86648333 36.37715178 25.44946256 C 22.70159149 35.93741710 24.24594801 H 22.47797553 37.00776119 24.14254589 H 23.14932500 35.61223427 23.29483488 C 25.24297601 37.29992820 24.31978651 H 24.82956775 38.30905936 24.46276472 H 24.86062121 36.92078709 23.36483265 C 25.43884890 35.17431993 27.53261095 C 24.21514021 34.48564832 27.48250578 C 26.38003174 34.92538417 28.68602074 H 26.60364849 33.85504029 28.78942334 H 25.93229777 35.25056705 29.63713363 C 23.83864776 33.56287204 28.61218202 H 24.25205602 32.55374086 28.46920392 H 24.22100276 33.94201338 29.56713571 N 27.08214608 38.07085554 26.38140700 H 31.08791569 39.13890360 26.06896265 C 28.22407387 40.13013902 26.17035903 C 26.90643997 40.70258483 25.67626763 H 27.02461619 41.78545800 25.57464549 H 26.64193228 40.27102341 24.70076946 H 26.32644195 37.41477369 24.22955761 O 29.42761605 36.76207952 27.23093655 O 29.21298920 40.85225764 26.27485646 N 26.97106661 36.80031643 26.64008513 H 27.85533327 36.34625024 26.96992900 C 30.81720425 38.67393736 27.02561598 H 31.56952492 37.93766863 27.32746352 H 30.77476739 39.50226653 27.74471776 C 29.48905051 37.97757437 26.93424145 C 28.26675082 38.68117071 26.50354878 H 26.07885492 40.46833966 26.35661917 C 25.73837992 36.12149686 26.52947712 H 27.33396486 35.45051841 28.59605075 NAME = C8H9NO3(2):GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H9NO3/c1-12-7-4-2-3-6(5-9-11)8(7)10/h2-5,10-11H,1H3/b9-5+ # SMILES : O/N=C/c1cccc(c1O)OC # Smarts: Unknown # Reference code: ABULIT01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.39249609 27.86992174 29.07279745 N 28.15665667 29.48906324 29.62864531 C 28.53712127 30.64637465 29.19798223 C 29.11315059 31.63273202 30.08797355 C 30.06542745 33.84364307 30.38708745 C 29.51188672 32.88142191 29.56249742 H 28.42524065 30.89638099 28.13555140 H 28.54669428 29.62679807 31.30129375 H 30.37286140 34.80637186 29.98173717 H 29.37581360 33.07253435 28.49783504 C 29.28169404 31.36624576 31.46715846 O 28.92268767 30.19749750 32.03010174 C 29.85033950 32.36078898 32.30222841 O 29.97112503 32.00958626 33.61360481 C 30.53526924 32.96736089 34.50078699 C 30.23519507 33.58488085 31.75619696 H 30.53993852 32.49100744 35.48606323 H 31.56833046 33.22529466 34.21624803 H 29.92950609 33.88708062 34.54395245 H 30.67212029 34.35102437 32.39315155 NAME = C30H30ClNO6S:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C30H30ClNO6S/c1-5-38-30(33)26-16-23(19-7-6-8-21(31)13-19)25-14-20-15-27(36-3)28(37-4)17-24(20)29(25)32(26)39(34,35)22-11-9-18(2)10-12-22/h6-13,15-17,23,25,29H,5,14H2,1-4H3/t23-,25-,29-/m1/s1 # SMILES : CCOC(=O)C1=C[C@H](c2cccc(c2)Cl)[C@@H]2[C@H](N1S(=O)(=O)c1ccc(cc1)C)c1cc(OC)c(cc1C2)OC # Smarts: Unknown # Reference code: SANQUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.89541440 28.35925180 13.54365266 C 20.69114665 29.73748449 13.46629054 H 19.90361296 30.13952203 12.83207032 C 21.50572979 30.57380605 14.22738181 H 21.35326550 31.65219989 14.18627602 S 25.39722294 24.04626063 15.57210924 O 24.75448445 23.04225326 16.39055937 O 26.79072533 23.94120407 15.19729203 O 24.48560700 24.46505760 18.89653589 O 22.32677651 24.49919965 18.17182872 H 22.57595539 23.72602207 15.08616264 C 23.49026767 24.83187234 18.06121368 C 24.13952558 23.45929126 19.88181488 H 23.31532149 23.83686127 20.50327223 H 23.77998583 22.56915735 19.34648074 C 25.38704210 23.17407639 20.68947918 H 25.73438880 24.07448569 21.21356026 H 26.19669727 22.81117254 20.04375184 H 25.17514156 22.40294443 21.44191355 N 25.24582101 25.52408129 16.41393389 C 21.89067078 27.81232832 14.34838392 H 22.02492846 26.73260745 14.39147599 C 22.50080998 30.04010021 15.04732853 H 23.11801614 30.70354649 15.65406780 C 22.70815550 28.65743255 15.11087654 C 23.81166300 28.07875408 15.97909107 H 24.09433454 28.87484173 16.69210360 C 23.33170907 26.93884569 16.82402769 H 22.41601654 27.08923922 17.39627830 C 24.00173592 25.78990139 17.02384648 C 25.95421493 26.67456798 15.84235530 H 26.66908457 26.26047985 15.11502291 C 25.07825872 27.74458031 15.13897603 H 24.77790552 27.41343689 14.13694108 C 26.02894146 28.96591077 15.10788516 H 26.71175145 28.90207777 14.24312176 H 25.48942926 29.91924856 15.01371349 C 26.78450153 28.81533220 16.41187878 C 27.48130191 29.76628998 17.16181880 H 27.54065289 30.79920326 16.82295136 C 28.08619270 29.38117715 18.36231327 C 27.99143612 28.03365661 18.81306095 C 27.30690898 27.09026507 18.04631990 H 27.20741832 26.05648936 18.37103290 C 26.71380862 27.49998879 16.85506205 C 24.42128293 24.27315858 14.10422896 C 25.03168855 24.70929480 12.92482202 H 26.11234804 24.83778904 12.89116535 C 24.24633854 24.94721536 11.80136581 H 24.72319147 25.27667756 10.87698744 C 22.85571239 24.75832587 11.83147461 C 22.27108846 24.31583121 13.02635427 H 21.19277148 24.16101256 13.06947284 C 23.03915191 24.07457934 14.16410893 C 22.02099692 25.03286282 10.61172053 H 22.47755486 24.60166063 9.71065532 H 21.92188086 26.11526472 10.44367243 H 21.00923463 24.62466660 10.71615111 C 28.90259444 31.57734657 18.79215783 H 27.92009893 32.07118627 18.71390415 H 29.43358378 31.67195518 17.83087497 O 28.77630269 30.21868226 19.18951777 O 28.59203101 27.77365221 20.00918721 H 29.48897884 32.06302721 19.57843231 C 28.50218687 26.44085097 20.50209070 H 28.98919327 25.72373105 19.82205023 H 27.45439603 26.13631462 20.65611575 H 29.02641438 26.44472817 21.46275384 NAME = C20H26BrNO2S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C20H26BrNO2S/c1-14(2)19-11-13-22(12-10-16(5)20(19)15(3)4)25(23,24)18-8-6-17(21)7-9-18/h6-9,11,13,16H,10,12H2,1-5H3/b13-11-/t16-/m0/s1 # SMILES : C[C@H]1CCN(C=CC(=C(C)C)C1=C(C)C)S(=O)(=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: SAPMIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 52.14981877 32.53589161 36.45201401 C 50.17232123 32.53624904 35.53316602 C 50.50620721 31.72363272 34.48904148 C 49.46256546 31.11672690 33.59545081 H 48.45085847 31.25230814 33.99038985 H 49.64321837 30.03723927 33.46975022 H 49.50463150 31.55324752 32.58334534 C 51.91464874 31.34154545 34.12612832 H 52.09631880 30.27317494 34.32926952 C 48.00234674 32.29029440 36.69863796 C 48.53278004 31.09687947 37.44886706 H 49.45362569 30.69668254 37.01270377 H 47.78282183 30.29126479 37.47756753 H 48.74401441 31.37387949 38.49427459 C 46.62450010 32.69494830 37.14895223 H 46.63382670 32.86651208 38.23701077 H 45.89878748 31.88695751 36.96457873 N 49.93080956 34.77681060 37.68170658 C 51.03856595 33.91777534 37.47916268 H 51.86455346 34.04271621 38.18409424 C 48.74816948 32.94719382 35.78391767 C 48.34130418 34.20320027 35.00059950 H 49.17571035 34.38423609 34.30213828 C 48.25984300 35.45779730 35.89036939 H 47.43207188 35.38358643 36.60782914 H 48.04487745 36.33120149 35.25203196 C 49.54493790 35.77117993 36.65479910 H 50.39956368 35.83707158 35.96633026 H 49.44785101 36.75272273 37.14096463 H 46.24395663 33.60456977 36.68015138 C 47.09092276 34.04801789 34.11807797 H 46.16808421 33.93991605 34.70011469 H 47.17690591 33.16709911 33.46975233 H 46.97196310 34.93002937 33.47198305 S 49.38311814 34.98068856 39.24342907 O 49.53608053 33.70551918 39.91033328 O 48.10430345 35.65533125 39.15109522 C 50.53786221 36.11751310 39.99161254 C 50.31498436 37.49513545 39.89796945 H 49.39816089 37.86616013 39.44305298 C 51.25187849 38.38495646 40.41934770 H 51.08590022 39.45876671 40.35940738 C 51.68350443 35.62284368 40.62339072 H 52.68334021 31.92272832 34.64416758 H 52.07355802 31.47686889 33.04476361 Br 53.68273841 39.09518981 41.74265661 C 52.40096362 37.88209395 41.03117882 C 52.62330132 36.50946625 41.14583874 H 53.51504446 36.13653848 41.64574748 H 51.82242445 34.54807709 40.72749263 NAME = C21H29NO2S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H29NO2S/c1-15(2)20-11-12-22(14-18(6)13-21(20)16(3)4)25(23,24)19-9-7-17(5)8-10-19/h7-12,18H,13-14H2,1-6H3/b12-11-/t18-/m0/s1 # SMILES : C[C@H]1CC(=C(C)C)C(=C(C)C)C=CN(C1)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: SAPMON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.11825948 51.13915718 39.13646230 H 39.30657981 50.45700130 40.26943629 H 39.56188984 51.40619023 42.48630840 C 37.25088085 54.36541979 41.50789824 H 36.56778682 55.17399359 41.25319450 C 37.64789572 53.43835860 40.54884705 H 37.28166261 53.53983225 39.52604705 C 38.49604153 52.36908113 40.87553529 H 39.75281544 51.80914388 39.21515094 S 37.27096750 55.45715418 44.03988785 O 37.40459374 54.84630828 45.34723368 O 36.04513055 56.09669647 43.61184261 N 38.47124311 56.62110858 43.93108643 C 38.35835217 57.57838160 42.89990038 H 37.93970796 57.21056110 41.96161644 C 38.75044217 58.86910209 42.98304882 H 38.68818369 59.41639251 42.04203883 C 39.14161659 59.61775236 44.17233734 C 38.75599650 59.03636336 45.50330344 C 39.87137950 58.31977246 46.23883954 H 39.82891365 58.53399558 47.31820546 C 39.87621257 56.78761041 46.05710726 H 38.99712822 56.37228995 46.57034136 C 39.76874769 56.35685775 44.58762298 H 40.53000243 56.86346020 43.97619206 H 39.97625890 55.27760424 44.51853243 C 39.77950857 60.82058981 44.09661824 C 40.26298271 61.43691622 42.81346473 H 40.19027631 60.77061627 41.94854197 H 39.70607780 62.36071131 42.58547541 C 40.05678084 61.64956152 45.31856526 H 39.59597382 61.23103570 46.21936141 H 39.67502690 62.67480346 45.18422625 C 37.48260667 59.08907850 45.95083165 C 36.37310702 59.72221707 45.15804837 H 36.74424600 60.31473233 44.31527318 H 35.75494787 60.37141684 45.79705540 H 35.70585434 58.94334997 44.75338716 C 37.03446608 58.44336901 47.23389939 H 36.46691527 57.52326019 47.01735407 H 36.35684785 59.10775456 47.79063466 H 37.86174891 58.16798172 47.89775261 C 37.70610987 54.22998385 42.82388282 C 38.92325985 52.24459996 42.20453822 C 38.53543828 53.16232690 43.17871874 H 38.84438255 53.03974687 44.21538510 H 40.83729154 58.71641721 45.88702584 C 41.13371168 56.17067235 46.67527397 H 41.10209345 55.07259577 46.63903288 H 41.23881874 56.46649599 47.72786875 H 42.04319509 56.49964068 46.14887354 H 41.31920099 61.73475848 42.91114230 H 41.14120007 61.74861887 45.49258747 NAME = C23H25NO5S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C23H25NO5S/c1-16-10-12-20(13-11-16)30(27,28)23(18(3)25)14-21(29-4)17(2)24(22(23)26)15-19-8-6-5-7-9-19/h5-13,21H,2,14-15H2,1,3-4H3/t21-,23+/m1/s1 # SMILES : CO[C@@H]1C[C@](C(=O)C)(C(=O)N(C1=C)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: SAPRIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.19535890 24.33075190 39.01575863 O 42.29104365 27.48637850 39.96466286 H 43.05862973 22.46123605 36.97296031 C 43.36467458 26.04256202 37.82069126 C 43.24170605 24.94298018 38.93089365 C 42.04071752 26.80729176 37.70251137 H 41.88589473 27.17765693 36.68009482 H 41.21879236 26.12697459 37.95018604 C 42.08409710 27.99894752 38.64276224 H 41.13126235 28.55478290 38.60150104 C 42.21106274 28.47116016 40.98944543 H 42.30709838 27.93396649 41.93945331 C 43.19453854 28.92805147 38.21987710 C 42.99595144 30.25177263 38.10538726 H 42.00519975 30.65164414 38.30712030 H 43.76948866 30.96175845 37.82865652 H 41.23592954 28.98897933 40.96571781 H 43.01408586 29.22058184 40.91127196 S 43.55078436 25.15723557 36.13581757 O 44.17668361 26.12371292 35.24640676 O 45.73039958 26.42264833 37.95257165 N 44.43592644 28.29750060 38.02357801 C 47.30708007 20.46599367 37.04552231 H 46.81816931 19.65561121 37.59910509 H 48.20486233 20.76931758 37.60065495 H 47.64727887 20.05427945 36.08350938 C 46.37764859 21.62869102 36.82910397 C 46.87457512 22.86736119 36.39208656 H 47.94551936 22.98648225 36.22167615 C 46.02816838 23.94916770 36.17696996 H 46.41359567 24.91159241 35.85027796 C 44.65820579 23.78872152 36.39733210 C 44.13081408 22.56653097 36.81973310 C 44.99774117 21.49771218 37.03612181 H 44.59204204 20.54181152 37.36953460 C 44.40147052 24.66470226 39.84663309 H 44.63180704 25.56369985 40.43588975 H 45.30789674 24.42086894 39.27995958 H 45.64596850 28.00094109 40.45536273 C 44.60565618 26.92055755 37.94926686 H 44.12470234 23.84523943 40.51606458 C 45.65038427 29.11721975 37.95684830 H 46.44910085 28.43682991 37.63765410 H 45.52088244 29.87570368 37.17250207 C 46.01417803 29.76830363 39.27284466 C 45.96806141 29.04216586 40.46944711 C 46.79954034 31.70281392 40.51437239 H 47.11970111 32.74469321 40.52529111 C 46.43171381 31.10230952 39.30924119 H 46.46578615 31.67996631 38.38334386 C 46.32811814 29.64113470 41.67567576 H 46.28597657 29.06375491 42.59944901 C 46.74584086 30.97373603 41.70260170 H 47.02631569 31.44151017 42.64608610 NAME = C27H27NO4S:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C27H27NO4S/c1-20-13-15-23(16-14-20)33(30,31)26-18-25(32-2)24(17-21-9-5-3-6-10-21)28(27(26)29)19-22-11-7-4-8-12-22/h3-17,25-26H,18-19H2,1-2H3/b24-17+/t25-,26-/m1/s1 # SMILES : CO[C@@H]1C[C@H](C(=O)N(/C/1=C/c1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: SAPROR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.67310387 27.12018795 20.69805387 H 25.12847242 32.25426778 22.74306972 C 24.69594721 30.31073269 21.90233468 C 24.34072682 28.14376631 20.87211641 C 23.15062998 28.59898602 20.29935014 C 22.73054533 29.90893779 20.53182558 H 21.80402653 30.27410916 20.08848018 C 23.50220791 30.75793050 21.32711014 H 23.17303287 31.78449452 21.50102603 H 25.55491419 32.72299048 20.75141966 C 25.52054015 31.22786974 22.77718655 H 25.48399760 30.88969544 23.82011622 C 25.10729898 28.99200310 21.66967459 H 26.03723797 28.63257742 22.11061887 H 31.37857465 28.78491570 27.82703190 C 29.41794909 29.04827211 29.71653566 H 30.27514385 28.39052986 29.90262761 H 28.50960492 28.42842323 29.72383979 H 29.33608316 29.74807911 30.55994179 O 28.62857494 29.75872778 20.53638573 N 26.94636292 31.24713919 22.42798654 C 27.36127195 31.73050823 21.16990178 C 28.69649615 31.17849071 20.71970177 H 28.97941215 31.65426831 19.76898501 C 29.74929107 31.45770841 21.77457481 H 29.86847139 32.54803138 21.84816364 H 30.71674599 31.03900900 21.47544436 C 26.55708831 32.49027515 20.39240234 C 26.85487216 32.98692782 19.04068885 C 25.90797630 32.78551303 18.01943990 H 24.98557356 32.25095255 18.25192217 C 26.14606100 33.23326990 16.72207873 H 25.40353135 33.05488492 15.94405855 C 27.33137716 33.90697342 16.41709905 H 27.51716666 34.25973473 15.40290784 C 28.26809419 34.14001283 17.42507519 H 29.18471594 34.68695089 17.20366951 C 28.03019180 33.69143157 18.72404096 H 28.74717253 33.91841546 19.51342349 C 27.87849971 29.38324048 19.38360111 H 27.92879645 28.29063261 19.32310718 H 28.31460333 29.82157493 18.46913778 H 26.82387780 29.69095518 19.45637314 S 29.94876212 32.01172042 24.43472238 O 31.36872216 32.16647941 24.14873116 O 29.07238728 33.17467848 24.45665789 O 27.41928439 30.02490062 24.30576606 C 29.31046956 30.86838468 23.12149471 H 29.79314021 29.90513223 23.32524843 C 27.81836203 30.65911659 23.33187990 C 29.78657811 31.13910935 25.97793573 C 30.75061983 30.19525438 26.33096340 H 31.59713066 30.00637201 25.67220262 C 30.62580450 29.52176626 27.54410783 C 29.55596877 29.78267882 28.41088098 C 28.60838534 30.74665640 28.03240097 H 27.77152067 30.96641619 28.69692028 C 28.71219441 31.42260672 26.82208353 H 27.97565874 32.16594435 26.52434395 NAME = C12H10O5:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H10O5/c13-12-11-10(16-7-14-5-6-15-11)8-3-1-2-4-9(8)17-12/h1-4H,5-7H2 # SMILES : O=c1oc2ccccc2c2c1OCCOCO2 # Smarts: Unknown # Reference code: XAYLAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.49484500 39.27281012 38.99858585 O 46.33798027 40.00815920 38.88929998 C 45.92520005 41.07563451 36.84538003 C 45.40000916 40.33339038 37.97468735 C 44.05810218 40.04527084 38.01645295 C 43.13118127 40.54039649 37.00371854 O 45.33350781 40.12708521 41.04467678 C 46.05472034 39.34144755 40.14512666 H 47.06683780 39.21030869 40.54720434 H 45.56902173 38.37490263 39.95517900 C 43.03731140 40.00273452 40.15944890 H 42.99402029 41.07762029 39.93261755 H 42.02312384 39.65013573 40.39765479 C 43.98300646 39.71679845 41.30724525 H 43.96416185 38.64009178 41.54714450 H 43.67678334 40.27484875 42.20217933 O 43.68982835 41.22707131 35.91809104 C 47.28723217 41.39895296 36.70092452 H 47.98206826 41.08768983 37.47786775 C 45.02721415 41.48348669 35.84213746 C 45.47112083 42.18608936 34.71949553 H 44.74292927 42.48251546 33.96638134 C 47.73120234 42.09895169 35.58786433 H 48.78774199 42.34294065 35.48618064 C 46.82145738 42.49057041 34.59585353 H 47.16981411 43.03918406 33.72124048 NAME = C24H30O3:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C24H30O3/c1-14(2)17-12-19(15(3)4)21-20(13-17)23(5,6)24(21,26)18-10-8-9-16(11-18)22(25)27-7/h8-15,26H,1-7H3/t24-/m1/s1 # SMILES : COC(=O)c1cccc(c1)[C@@]1(O)c2c(cc(cc2C1(C)C)C(C)C)C(C)C # Smarts: Unknown # Reference code: SATSOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.87775761 34.41316740 42.87452005 O 18.30568098 41.84863691 39.34617423 O 18.17168183 41.20601018 41.51823766 C 21.99322348 37.99341114 42.45106856 C 21.55068852 38.83150858 41.27506949 C 20.38924312 39.60299520 41.33765846 C 19.96725000 40.35670040 40.23501837 C 20.70980078 40.33025416 39.04817154 C 21.86803384 39.56036107 38.97947534 C 22.28959553 38.81855454 40.08342263 C 21.33443442 36.47822127 42.51237331 C 22.37695767 35.37575287 42.69305385 C 20.35766001 36.12086094 41.39371586 C 18.74825649 41.20986184 40.28311555 C 16.99009649 42.01762507 41.63923227 H 19.80247133 39.62149493 42.25294576 H 20.36773011 40.92198238 38.20042161 H 22.45319502 39.54121504 38.06007400 H 23.20547496 38.23180885 40.03368626 H 20.88235520 35.98735082 40.43691374 H 19.59326326 36.89452116 41.25363792 H 19.84269326 35.17821653 41.62991870 H 16.66883526 41.91051990 42.67920030 H 16.20679569 41.66693094 40.95550110 H 17.21549503 43.06693105 41.41096631 C 21.06974988 39.19232273 44.75209944 C 20.20903094 38.78302066 45.78897954 C 19.59534008 37.51948258 45.84236200 C 19.83407797 36.57373686 44.82283398 C 20.69461309 36.96234381 43.81018143 C 21.28181161 38.22366061 43.77571380 C 21.70609673 40.56735522 44.69018009 C 22.71021614 40.77345817 45.83677877 C 20.65356415 41.68780967 44.65360120 C 18.67628362 37.19070484 47.00846449 C 19.22254810 36.03126985 47.85798042 C 17.23668868 36.91653917 46.54332674 H 19.98841133 39.48002365 46.60114230 H 19.36237672 35.59028740 44.84570341 H 22.27006569 40.60947641 43.74574473 H 23.21405381 41.74537735 45.74120775 H 23.47921506 39.98959775 45.83423723 H 22.21099251 40.74967032 46.81610024 H 21.13900828 42.66681449 44.53705214 H 20.06501784 41.71766771 45.58182472 H 19.95599940 41.55389667 43.81655606 H 18.65043804 38.08598185 47.65078352 H 18.58664214 35.85971672 48.73789511 H 20.24152514 36.24325659 48.20773135 H 19.25489182 35.09402337 47.28420061 H 16.57262850 36.75928657 47.40490141 H 17.18198221 36.01654904 45.91433190 H 16.84393646 37.75725528 45.95643771 H 23.03704171 35.55810463 43.55242435 O 23.41986650 38.05553685 42.47787729 H 23.71296358 37.61192136 43.28911511 NAME = C22H27NO4S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C22H27NO4S/c1-3-19(22(25)17-7-5-4-6-8-17)20-15-23(14-13-21(20)24)28(26,27)18-11-9-16(2)10-12-18/h3-12,19-22,24-25H,1,13-15H2,2H3/t19-,20+,21-,22-/m0/s1 # SMILES : C=C[C@H]([C@H](c1ccccc1)O)[C@H]1CN(CC[C@@H]1O)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: SAVXIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 40.61433011 45.36952212 49.30699454 O 42.72336473 48.35586679 45.66864390 O 45.53481580 49.67455883 50.59023492 N 43.82239859 48.81637904 48.98943326 C 42.42765954 44.73706226 50.86224334 C 42.16118060 43.36688682 50.75920049 C 41.88335425 45.74150186 49.86714410 C 42.85933607 45.97885702 48.68082171 C 43.02288617 44.73491003 47.85242924 C 44.13558117 43.99899318 47.80715846 C 42.41711390 47.19632488 47.82164478 C 43.29301502 47.37770095 46.55923195 C 44.69621547 47.86878612 46.91416948 C 44.68286823 49.09562002 47.83035151 C 42.43567123 48.50895296 48.61728127 C 43.52053028 51.29114411 50.12949428 C 44.38032621 52.23025876 49.55007721 C 43.89892969 53.49924559 49.24285626 C 42.56629173 53.85541984 49.50192519 C 41.72579635 52.89769660 50.08463473 C 42.19037852 51.62146455 50.39815449 H 41.53001269 43.00417185 49.94837904 H 41.78404588 46.69717218 50.40832412 H 43.82717233 46.21987137 49.14489663 H 42.14592253 44.41663084 47.28070523 H 44.19753176 43.09167871 47.20651082 H 45.02239472 44.27194854 48.38238906 H 41.37997505 47.01645408 47.49178134 H 43.38181047 46.41116661 46.03745916 H 45.24324025 47.05070654 47.40371430 H 45.23104122 48.11319722 45.98617780 H 44.30995777 49.97917386 47.28071754 H 45.69190781 49.31132120 48.19622533 H 42.01640428 49.32051638 47.99670101 H 41.83732678 48.43608405 49.52929404 H 45.41974471 51.96657253 49.36184977 H 44.57315612 54.23184360 48.79631106 H 40.68827894 53.15594075 50.30159084 H 41.53547438 50.88803654 50.86553416 H 40.00896698 45.20358654 50.04604534 H 41.84569216 48.03946036 45.40422855 O 43.23364442 49.01725408 51.40457526 C 42.70274599 42.47127625 51.68258366 C 43.52314698 42.93369261 52.71274479 C 43.79425623 44.29970548 52.82030021 C 43.24491378 45.19600245 51.90407602 H 42.48733648 41.40616373 51.59297742 H 43.94632491 42.23279273 53.43243782 H 44.42786821 44.67055502 53.62613271 H 43.44790557 46.26540416 51.99463449 C 42.06597045 55.23804239 49.18234674 H 40.97254486 55.29493596 49.24252732 H 42.36986406 55.55075716 48.17420144 H 42.47704581 55.97673887 49.88650887 NAME = C22H22N2O5:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H22N2O5/c1-14(25)19-13-23(17-7-5-4-6-8-17)22(29-3)20(15(2)26)21(19)16-9-11-18(12-10-16)24(27)28/h4-13,20-22H,1-3H3/t20-,21+,22+/m1/s1 # SMILES : CO[C@H]1[C@H](C(=O)C)[C@@H](c2ccc(cc2)N(=O)=O)C(=CN1c1ccccc1)C(=O)C # Smarts: Unknown # Reference code: SAYXAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.87891600 30.80723885 18.20867552 H 21.06528158 32.13311681 16.12171578 O 23.81924503 26.15776102 17.50874884 O 25.93187892 29.01706071 19.62132151 N 25.16702488 28.88731916 17.43554285 C 26.30257461 28.35998646 20.82665311 H 26.77581686 27.38276730 20.62432827 H 27.02577698 29.01368637 21.32554538 H 25.44485713 28.21142782 21.50423970 C 24.10770699 29.69081680 17.12830364 C 23.01458511 29.89135218 17.92216213 C 22.89058953 29.16730429 19.23581703 H 21.83704622 28.86949756 19.33519130 C 23.76478007 27.88969564 19.18054522 H 23.82766159 27.46050206 20.19506818 C 25.19872846 28.19584649 18.71110439 H 25.73361086 27.24506404 18.55390668 C 23.14390658 26.77768581 18.31212605 C 21.67759586 26.46651060 18.51446569 H 21.45547968 25.48834542 18.07743337 H 21.39122632 26.48439719 19.57479652 C 26.18697779 28.62061474 16.48261225 C 25.86806139 28.47915875 15.12566278 H 24.82840295 28.52454118 14.80386036 C 26.87518471 28.22708045 14.19623715 H 26.61467086 28.11224361 13.14430858 C 28.20105695 28.08879518 14.60945604 H 28.98426909 27.88209637 13.88121580 C 28.51316446 28.20881947 15.96473194 H 29.54539655 28.10628387 16.29897139 C 27.51743521 28.48142760 16.90070665 H 27.76642925 28.61788525 17.95162783 C 23.17658649 30.01316852 20.47123437 C 22.71620954 29.56388782 21.71813020 H 22.13458157 28.64202145 21.77845920 H 22.61968193 29.94081010 23.85423118 H 24.19521794 30.18896386 16.16511160 C 21.89750020 30.74597413 17.51313967 C 21.98832908 31.55566785 16.22730043 H 22.84282001 32.24669287 16.24328558 H 22.10096197 30.90764996 15.34621291 C 24.15321682 31.94776309 21.56461999 H 24.71002727 32.88126624 21.53326077 C 23.88691729 31.21683841 20.41232487 H 24.24806184 31.57737124 19.45075741 O 24.62186432 33.27963544 23.90534557 O 23.57952728 31.76638177 25.08942856 N 23.98692336 32.22799447 24.01969175 C 22.97354410 30.27750739 22.88272679 C 23.69813690 31.46425276 22.78965874 NAME = C9H12N4S2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H12N4S2/c1-10-3-5-12(8(10)14)7-13-6-4-11(2)9(13)15/h3-6H,7H2,1-2H3 # SMILES : S=c1n(ccn1C)Cn1ccn(c1=S)C # Smarts: Unknown # Reference code: XAZHUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 80.41688247 71.94975326 67.99887437 C 80.91949958 74.72733483 69.74130224 C 79.16036706 73.28988822 69.98446929 H 78.62631767 72.35488439 69.86727278 C 78.86409672 74.42465613 70.66643293 H 77.99003929 74.68604924 71.24792565 N 80.41121056 73.48071727 69.41242348 N 79.93311536 75.29874422 70.51620349 C 80.01314891 76.63303154 71.07505370 H 79.28614619 77.30037368 70.59301253 H 79.82339923 76.60314191 72.15529648 H 81.02638004 77.00584135 70.88522223 C 81.34207451 70.29662860 69.74126770 C 83.10121689 71.73409803 69.98425105 H 83.63524427 72.66910963 69.86698772 C 83.39757295 70.59933910 70.66618909 H 84.27169553 70.33795635 71.24758940 N 81.85031883 71.54324502 69.41232647 N 82.32856316 69.72521734 70.51603798 C 82.24853253 68.39100653 71.07506695 H 82.97659833 67.72401798 70.59416816 H 82.43672724 68.42118133 72.15557605 H 81.23577157 68.01761518 70.88392900 S 82.39558268 75.38070124 69.29107831 C 81.13071165 72.51198175 68.61332241 H 81.84445969 73.07421135 67.99878099 NAME = C11H7ClFN:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C11H7ClFN/c12-10-4-1-8(2-5-10)9-3-6-11(13)14-7-9/h1-7H # SMILES : Clc1ccc(cc1)c1ccc(nc1)F # Smarts: Unknown # Reference code: XAZJIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 40.06961064 38.72274363 51.91262196 C 41.28329195 39.04224180 51.41357474 C 41.54170443 38.77170688 50.07004885 N 42.12756379 39.58982426 52.25827090 C 47.68064831 40.76479491 49.14414952 C 47.50860821 40.18837185 50.40277414 H 48.37158217 40.00705089 51.04076870 C 46.22835761 39.83693998 50.82272034 H 46.10454068 39.36027666 51.79507854 C 45.10642405 40.05382371 50.00525929 C 45.31233299 40.63627455 48.74346544 H 44.45886985 40.84197519 48.09706318 C 46.58640597 40.99101653 48.30861133 H 46.73288142 41.45026907 47.33274932 C 43.75114682 39.68456699 50.46081445 C 43.34041936 39.90775423 51.78382685 H 44.01600636 40.38792835 52.49515191 C 42.80510455 39.10218564 49.59817786 H 43.06943714 38.88701585 48.56271376 Cl 49.27694427 41.20516564 48.60960318 NAME = C21H24O6(3):GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H24O6/c1-22-17-7-3-15(4-8-17)19-24-11-21(12-25-19)13-26-20(27-14-21)16-5-9-18(23-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3/t19-,20-,21-/m0/s1 # SMILES : COc1ccc(cc1)[C@@H]1OC[C@]2(CO1)CO[C@H](OC2)c1ccc(cc1)OC # Smarts: Unknown # Reference code: SEGBOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.52596981 56.34861072 46.24252213 C 38.27505372 56.78827795 47.33339715 O 35.40149053 56.47370695 45.02556378 C 35.89737936 55.53629340 44.07529139 H 37.96217890 55.63183014 45.55030352 H 39.28502081 56.40681202 47.47905018 H 36.13943127 54.57059818 44.54701647 H 35.08956521 55.39189411 43.35112373 H 36.78839254 55.92065618 43.55366395 O 42.65910384 56.50609266 51.00854747 O 39.01131085 57.05276803 50.15349196 H 40.08721229 56.52897163 51.79584910 C 43.95042904 56.12883251 52.97138943 C 43.22521396 55.04720417 53.47407978 C 43.83051280 54.09236947 54.29048722 C 45.18914710 54.21894802 54.61416333 C 45.92484594 55.30230710 54.11360845 C 45.30518434 56.24327056 53.30112309 O 45.88369989 53.34516881 55.40248560 C 45.18149341 52.22686710 55.93546493 H 42.17064500 54.94529654 53.22060682 H 43.23962780 53.25955950 54.66534875 H 46.97938626 55.38411012 54.37338298 H 45.88512663 57.08291798 52.91482987 H 45.91542083 51.66901680 56.52540051 H 44.78782517 51.57753557 55.13725010 H 44.35350172 52.54262229 56.59005904 O 39.67158191 58.93691553 48.91637893 C 37.74955269 57.70562190 48.24495601 C 36.44942817 58.18280467 48.04722927 C 35.68864553 57.75668702 46.96593062 H 36.02511640 58.89964213 48.75199717 H 34.67540680 58.12285725 46.80619014 O 42.33493215 57.87362271 52.89025466 C 43.28598849 57.15531059 52.10437175 C 38.56783020 58.17738303 49.40873272 C 40.99244591 58.30184976 50.88295522 C 42.03160890 57.44727384 50.13514577 C 39.77667687 57.45135393 51.29268010 C 41.69185524 58.88700637 52.11655998 C 40.47087311 59.43478333 49.98989976 H 41.56493021 56.86349780 49.33401065 H 42.79925228 58.10822232 49.68527579 H 39.13714395 58.03118147 51.98785680 H 40.97818741 59.37984611 52.79164609 H 42.43828228 59.64322047 51.79623262 H 41.29350065 59.99499136 49.52363686 H 39.87608445 60.14507856 50.60084737 H 44.02956797 57.88342731 51.70877717 H 37.96657037 58.83281384 50.07836604 NAME = C12H13NO3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H13NO3/c14-10-11(15)6-2-1-3-5-4(2)8(11)9(5)12(16,13-10)7(3)6/h2-9,15-16H,1H2,(H,13,14)/t2-,3+,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1 # SMILES : O=C1N[C@@]2(O)[C@H]3[C@H]4[C@]1(O)[C@H]1[C@@H]2[C@@H]2[C@H]1[C@H]4C[C@H]32 # Smarts: Unknown # Reference code: XAZNES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.67858286 37.66577081 52.33259501 O 37.49706552 36.06979852 50.56168597 C 36.89284399 34.31505623 53.89609544 C 35.55330767 33.60778008 53.53811350 C 34.40950657 34.64591227 53.70433479 C 33.67657504 34.57699921 52.35623838 C 34.93152291 34.79856263 51.49966072 C 35.91135141 33.71611480 52.01495968 C 37.25393182 34.42504979 52.38037343 C 37.10018951 35.88801802 51.89925922 C 35.56950735 36.07958255 52.09851188 C 35.20632420 35.97028625 53.62617278 C 37.87666136 36.84989395 52.79061191 H 38.15702502 36.79809902 50.61025623 H 35.35402779 32.61586320 53.95593031 H 33.19929642 33.60255898 52.17769623 H 32.91978401 35.36437541 52.23252124 H 34.80288543 34.82907768 50.41282740 H 35.95301523 32.79597051 51.42395957 H 38.19815964 33.97500748 52.05967338 H 35.22205271 37.01435163 51.64467001 H 34.67521769 36.85149096 54.00419190 O 36.22803560 35.75809683 55.80581365 C 36.50209778 35.70899636 54.42132735 H 37.62325804 33.80184943 54.53537625 H 37.84876726 37.34777527 54.80159358 H 33.80456583 34.53310059 54.61009236 H 36.87846115 35.20017685 56.26258854 NAME = C33H25NOS:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C33H25NOS/c35-31-21-29-32(25-16-8-3-9-17-25)27-19-11-10-18-26(27)28-20-30(24-14-6-2-7-15-24)36-33(28,29)34(31)22-23-12-4-1-5-13-23/h1-20,28H,21-22H2/t28-,33-/m1/s1 # SMILES : O=C1CC2=C(c3ccccc3)c3c([C@@H]4[C@@]2(N1Cc1ccccc1)SC(=C4)c1ccccc1)cccc3 # Smarts: Unknown # Reference code: SELDES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.23764441 30.96341074 35.99964702 C 25.41854305 29.74750924 35.93083480 C 24.05324729 29.78768767 36.26883544 C 23.28248943 28.62874648 36.25373911 C 23.85345131 27.40666126 35.88834190 C 25.20244551 27.35639732 35.53409649 C 25.97726002 28.51463613 35.55151777 H 25.27920412 32.04055290 37.58645831 H 23.59404338 30.74251692 36.52390968 H 22.22541044 28.68087282 36.51487735 H 23.24670236 26.50160400 35.86995386 H 25.65611003 26.40918102 35.24245063 H 27.03321404 28.47153226 35.28359827 H 25.39850244 30.77013937 41.22868107 C 26.49335959 34.21379935 35.71736920 C 25.14018337 34.55223370 35.76659297 C 24.60790383 35.53667926 34.93356270 C 25.43540517 36.19188658 34.02234776 C 26.78833548 35.87134362 33.96792199 C 27.33957061 34.89501970 34.81577283 H 24.48466174 34.03007348 36.46302978 H 23.54750926 35.78159549 34.99161978 H 25.02866396 36.94985601 33.35331398 H 27.43711632 36.37799492 33.25460980 S 27.66883900 31.13009583 34.96492384 O 31.50679820 31.73122803 37.49114205 N 29.23502095 31.93931591 37.10232498 C 28.33890072 32.50826444 36.10787491 C 27.04101847 33.13917200 36.65833548 C 29.23747403 33.46249629 35.37095605 C 30.65725829 33.05773110 35.60243547 C 30.57565228 32.17778013 36.83942163 C 28.86362358 30.93198907 38.08782595 C 28.11799918 31.46823099 39.28857768 C 26.97419650 30.81365924 39.75719603 C 26.29001772 31.28974456 40.87693084 C 26.74027311 32.43418627 41.53645765 C 27.88376618 33.09222226 41.07636714 C 28.57019915 32.60963624 39.96265326 H 27.27964285 33.61000274 37.62741611 H 31.07713772 32.44277297 34.78805425 H 29.81922278 30.48980423 38.40843851 H 28.27612632 30.14508383 37.59338271 H 26.60917196 29.93148432 39.22863161 H 26.20412256 32.81198954 42.40694988 H 29.46610258 33.12145278 39.60864935 C 31.38282398 35.97227193 32.39715174 H 31.96579096 35.63253192 31.54107616 H 32.24172163 37.95378754 32.40016997 C 28.77529163 34.58365812 34.77756126 C 29.71601930 35.51923145 34.10840375 C 30.48130841 35.10151081 33.01011756 C 31.53557471 37.27388298 32.87638486 C 30.77725915 37.70171257 33.96859986 C 29.87087001 36.83424464 34.57585732 H 31.34425698 33.90011868 35.74881890 H 28.24517986 33.98266648 41.59108532 H 30.35545299 34.08757001 32.62951968 H 30.89329393 38.71605567 34.35048626 H 29.27822142 37.17090494 35.42679999 NAME = C17H30N8O2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C17H30N8O2/c1-10(2)22-16(26)23(11(3)4)19-14(18-22)9-15-20-24(12(5)6)17(27)25(21-15)13(7)8/h10-13H,9H2,1-8H3 # SMILES : CC(n1nc(Cc2nn(C(C)C)c(=O)n([n]2)C(C)C)[n]n(c1=O)C(C)C)C # Smarts: Unknown # Reference code: SEMGAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.66163116 55.25329688 43.95198381 H 24.17595322 54.99163073 41.50129290 H 25.59885891 56.55030153 42.95153105 H 23.51664466 53.49333383 42.19476507 H 26.69430950 55.23860163 43.45852234 H 25.81794381 56.19659440 44.67971873 H 25.26475337 53.63299567 41.88093505 H 26.96814703 50.28413180 44.05039926 H 21.95733886 50.74724047 46.45757756 O 22.96677961 54.30745721 45.86840241 N 24.12306414 52.38531984 46.41565909 N 25.14151207 51.49791399 46.18918010 N 25.83950198 52.85693786 44.35629198 N 24.77704775 53.66478753 44.58440696 C 25.93822462 51.80567166 45.18302641 C 23.87977310 53.51768849 45.65101019 C 24.57994653 54.75941114 43.61361192 C 24.37306102 54.17967471 42.21282297 C 25.74688135 55.74532889 43.68274289 H 22.52140556 52.89380770 47.57183425 H 23.43051513 51.96236442 49.73062643 H 24.87429674 51.38629926 48.85942639 H 24.54570354 53.13249972 48.98946187 H 21.88941732 50.54312378 48.22247163 C 23.26235179 52.08561156 47.57501822 C 22.55883316 50.74191425 47.37570071 C 24.08175698 52.14538463 48.86627055 H 30.97027157 49.92547136 42.54283035 C 27.12965320 50.92607990 44.92629018 H 31.73790373 52.89380748 42.28074768 H 30.59767710 55.25329664 45.90059711 H 30.82879652 51.96236282 40.12195474 H 29.38501381 51.38629832 40.99315355 H 29.71360722 53.13249877 40.86311749 H 28.66045180 56.55030270 46.90105300 H 27.56499920 55.23860424 46.39406185 H 28.44136485 56.19659686 45.17286514 H 27.29116137 50.28413150 45.80218054 H 32.30196992 50.74724007 43.39500470 H 32.36989192 50.54312344 41.63011039 O 31.29252936 54.30745864 43.98417866 N 30.13624433 52.38532009 43.43692132 N 29.11779622 51.49791384 43.66340114 N 28.41980415 52.85693845 45.49628779 N 29.48225901 53.66478876 45.26817397 C 28.32108203 51.80567128 44.66955405 C 30.37953561 53.51768971 44.20157055 C 30.99695790 52.08561102 42.27756248 C 29.67936151 54.75941215 46.23897029 C 31.70047628 50.74191359 42.47688113 C 30.17755361 52.14538376 40.98630935 C 28.51242738 55.74533110 46.16984079 H 30.08335646 54.99163094 48.35128822 H 30.74266416 53.49333367 47.65781567 H 28.99455563 53.63299599 47.97164726 C 29.88624799 54.17967482 47.63975887 NAME = C20H28O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H28O2/c1-3-7-13-15-11(5-1)9-19(15)17(21-13)18-20(19)10-12-6-2-4-8-14(22-18)16(12)20/h11-18H,1-10H2/t11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m0/s1 # SMILES : C1CC[C@@H]2[C@@H]3[C@H](C1)O[C@@H]1[C@@]3(C2)[C@@]23[C@H]1O[C@@H]1[C@H]3[C@H](C2)CCCC1 # Smarts: Unknown # Reference code: SEMKOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.56987209 50.27821340 48.90569136 C 39.87707317 50.18968395 47.54761750 C 41.01187655 50.59143487 51.97636931 C 42.52705892 50.65285656 51.61531940 C 43.49268585 49.46898967 51.77586952 C 43.81775006 49.95335085 53.22207891 C 42.05055037 50.68021646 55.97858106 C 43.21887352 49.72077629 55.72248120 C 43.21984973 49.08370660 54.32627434 H 42.71444695 49.91410759 48.76890029 H 40.54934783 49.26074696 49.34879411 H 38.94015539 49.62787039 47.68354730 H 40.51443172 49.56529631 46.89912575 H 40.48616817 49.63254083 51.86402301 H 44.35501086 49.55006453 51.09870914 H 43.06511559 48.46093858 51.67414002 H 44.89343106 50.07413551 53.41799584 H 41.10629905 50.15077743 55.77937971 H 44.17823507 50.23978676 55.89493787 H 43.17192972 48.91966834 56.47634260 H 43.80003240 48.14669181 54.34879506 H 42.18835996 48.79494993 54.06777458 C 40.74106364 52.39013897 46.44735105 H 38.96864856 51.27186177 45.94093854 H 40.36461985 53.20585489 45.81080837 H 41.43956125 51.81377165 45.81537204 O 39.84233674 51.17378733 49.77771632 C 40.72344201 51.59694357 50.80964615 C 42.20107638 51.43174358 50.34148729 C 43.02055258 52.55362173 49.68613742 C 42.52387868 52.07503960 48.28753515 C 39.54873710 51.51230396 46.84564702 C 41.50071389 53.00084021 47.63265540 O 40.81593916 51.05169886 53.30676710 C 43.13053075 51.32259841 52.87960583 C 41.94410718 51.88281198 53.66485373 C 42.05490274 51.99123123 55.18413464 H 40.39313077 52.58550183 51.15907439 H 42.77197658 53.58514244 49.97509707 H 44.10102709 52.40519797 49.82496921 H 43.33537615 51.88879726 47.56861658 H 38.87770387 52.09741217 47.49292550 H 40.76999645 53.35064921 48.37956055 H 42.04558901 53.89888433 47.29836774 H 43.87222869 52.10594718 52.67318341 H 41.76428017 52.90732415 53.27752021 H 42.97323569 52.56216666 55.40173227 H 41.21939391 52.61401302 55.53905829 H 42.03535985 50.94142403 57.04832098 NAME = C13H11N3O4(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H11N3O4/c1-20-13(17)10-7-12(14-8-11(10)16(18)19)15-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15) # SMILES : COC(=O)c1cc(ncc1N(=O)=O)Nc1ccccc1 # Smarts: Unknown # Reference code: SENHID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.57987840 25.84321418 26.82461324 H 31.85600734 25.13879370 27.50034130 O 34.97653727 30.83582692 25.44316079 N 32.21266751 27.88660193 25.85083064 N 35.15183243 30.07321332 26.39958715 C 29.74708833 26.38022791 25.22814744 H 30.24199295 27.29136721 24.91011377 C 34.28446548 28.90974185 26.51049841 C 30.34881462 25.56946219 26.20443150 C 29.70032573 24.38906075 26.61292358 H 30.16360508 23.75509014 27.37229882 C 33.64668015 26.83556110 27.49682890 H 33.83097042 26.00367032 28.17730258 C 32.47076345 26.87675072 26.70452870 C 27.87701375 24.82901928 25.09061589 H 26.91897832 24.54601877 24.65669746 C 28.52000019 25.99864505 24.68571387 C 33.10562874 28.86973569 25.76683443 H 32.88193119 29.69128383 25.08533518 C 28.47816538 24.02412791 26.06124550 H 27.99380137 23.10607888 26.39288550 O 35.80226930 27.83887398 29.45727779 O 36.89494982 27.53055959 27.48153303 O 36.00088309 30.23808601 27.28579607 C 38.15444458 27.51686455 28.19067451 H 38.35379704 28.51133575 28.60809393 H 38.90501542 27.25582753 27.44059958 H 38.13564695 26.77681447 28.99938097 C 34.57031227 27.85605351 27.40105420 C 35.81397115 27.77796986 28.24740769 NAME = C10H16:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 # SMILES : CC1=CCC(=CC1)C(C)C # Smarts: Unknown # Reference code: ACIDOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.96934856 41.74557500 39.23992329 H 35.01920320 41.74557500 39.78214096 C 34.67372940 41.74557500 37.11142076 H 33.79219253 41.74557500 37.76459725 H 34.61292008 40.86349719 36.45365148 H 34.61292008 42.62765281 36.45365148 C 37.21374536 41.74557500 40.07654125 C 38.49497488 41.74557500 39.28087920 C 38.47206452 41.74557500 37.94087644 H 39.42329292 41.74557500 37.39978550 C 37.22848115 41.74557500 37.10466712 H 37.23449424 42.61714524 36.42107264 H 37.23449424 40.87400476 36.42107264 C 39.81360445 41.74557500 40.03340476 H 40.60428781 41.74557500 39.26500495 H 39.86948242 39.57094931 40.28042569 H 37.19711652 42.61664327 40.75816418 H 37.19711652 40.87450673 40.75816418 C 40.00202802 40.47789639 40.88532819 C 40.00202802 43.01325361 40.88532819 H 41.01037899 40.45247647 41.32188460 H 41.01037899 43.03867353 41.32188460 H 39.28570283 40.43642529 41.71842459 H 39.28570283 43.05472471 41.71842459 H 39.86948242 43.92020069 40.28042569 NAME = C23H30O4:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C23H30O4/c1-15(2)18-12-13-23(14-26-4)19(11-10-16(3)20(23)21(18)24)27-22(25)17-8-6-5-7-9-17/h5-9,18-21,24H,1,3,10-14H2,2,4H3/t18-,19+,20+,21+,23+/m0/s1 # SMILES : COC[C@]12CC[C@H]([C@H]([C@H]2C(=C)CC[C@H]1OC(=O)c1ccccc1)O)C(=C)C # Smarts: Unknown # Reference code: SEQCIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.15966020 21.58447843 25.92938964 H 20.10509214 21.42699790 25.67392273 H 21.30537603 21.29756212 26.98257507 H 21.75747001 20.88784132 25.32231288 C 20.75904450 23.85585998 25.03398609 H 19.78031899 23.52852509 24.68171262 H 21.03092919 24.88836314 24.82230864 H 22.50845727 25.50743692 26.53312782 H 25.08105322 25.36093271 21.89801246 O 25.38021344 24.92626823 23.86217930 O 24.08170228 22.53876086 24.20361801 H 24.43748808 23.41117529 23.92456103 C 25.82987861 24.36763493 26.22578335 C 26.96597825 24.52387292 27.27374013 H 26.53185590 24.32391724 28.26381036 C 24.06496811 22.51611677 25.62430497 H 23.84866265 21.46980172 25.88819814 C 25.40547930 22.85860580 26.31134514 H 25.18537723 22.70811289 27.38782802 C 22.93541127 23.41131550 26.21442290 H 22.92217039 23.18477489 27.29970129 C 26.57964317 21.94798459 26.01514701 C 23.28307623 24.89424487 26.04998241 H 23.27290525 25.16261158 24.98563471 C 26.40063296 24.77971412 24.85659696 H 27.13169075 24.03060831 24.50590861 C 28.16835290 23.61089225 27.05492773 H 28.87484491 23.75737077 27.88430823 H 28.69630038 23.89601462 26.13311848 C 27.72617434 22.13939421 26.97940233 H 28.57563780 21.50207825 26.70000696 H 27.40322027 21.81865415 27.98583242 C 26.63572305 21.06002820 25.01468370 H 27.51990616 20.43370497 24.88353236 H 25.81808754 20.94002362 24.30676530 C 25.92196876 25.27354997 22.59477239 H 26.61933938 24.49916776 22.23090166 O 27.42697113 25.90354440 27.28058762 O 27.01881214 26.08147329 29.51665379 C 27.84248070 27.98409528 28.31179423 C 28.25547309 28.51242147 27.08014336 H 28.25378599 27.87810832 26.19622337 C 24.64015481 25.25531050 26.66476109 H 24.56138998 25.17667527 27.76209089 H 24.87268393 26.30900243 26.45172604 H 26.92156950 25.74640223 24.96457851 C 27.38575071 26.57335075 28.46550974 C 27.84670199 28.79885907 29.45235920 H 27.52213000 28.36944708 30.39917637 C 28.66819848 30.64933032 28.13389498 H 28.98988325 31.68851726 28.06390646 C 28.66660248 29.84106785 26.99461968 H 28.98748272 30.24867417 26.03613962 C 28.25783067 30.12598532 29.36275750 H 28.25872736 30.75555441 30.25227563 H 26.45506522 26.23845104 22.64524634 NAME = C22H24N2O4(2):GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C22H24N2O4/c1-15(25)13-27-21-11-20(18-5-9-24-10-6-18)22(28-14-16(2)26)12-19(21)17-3-7-23-8-4-17/h3-12,15-16,25-26H,13-14H2,1-2H3/t15-,16-/m1/s1 # SMILES : C[C@H](COc1cc(c(cc1c1ccncc1)OC[C@H](O)C)c1ccncc1)O # Smarts: Unknown # Reference code: SERVUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.14523083 30.44517190 23.07085557 C 14.13669697 31.15491040 24.85193020 H 13.60535626 30.46810785 25.51095571 O 11.68011570 30.33937186 31.33170290 H 11.21496066 30.21352550 32.17266140 N 14.51346560 31.92117856 22.59420096 C 14.27927616 32.06428190 27.71878099 H 13.27392790 32.06823417 27.30324349 C 15.09743076 32.03801605 25.37004124 C 15.43088408 32.76417525 23.09119057 O 13.43236119 32.09429188 29.99871299 C 12.11263740 31.81855231 29.53916426 H 12.10676190 30.91521743 28.90498671 H 11.72000557 32.66859177 28.95446739 C 11.23916042 31.58017760 30.75918967 H 11.42518130 32.40589274 31.47043584 C 9.75935682 31.54049586 30.38372085 H 9.14405961 31.33206870 31.26950730 H 9.56479594 30.75184945 29.64411873 H 9.42731884 32.50289546 29.96991380 C 15.68420802 31.29615428 33.34007531 H 15.16010553 30.64452350 34.04403259 C 15.33970399 31.27270986 31.99052415 H 14.54473061 30.61513196 31.64534181 O 19.40119076 30.72539192 24.85002665 H 18.44989104 30.88877474 24.72878044 H 15.93498333 33.40500973 22.36325262 C 15.76709798 32.10486661 29.63890110 C 16.84494188 32.14394628 28.74412446 H 17.85101762 32.13961651 29.15752475 C 16.66286669 32.14280678 27.36060683 C 15.35852037 32.09412245 26.82419985 C 14.46106121 32.07116299 29.10285814 C 16.03022046 32.10494448 31.09449229 C 17.02891014 32.92637377 31.64074957 H 17.58433928 33.61899169 31.00798805 C 17.28966247 32.87722207 33.00871011 H 18.06102739 33.51974523 33.44139982 N 16.63942226 32.07830347 33.86602992 C 15.75800156 32.85955561 24.44238033 H 16.50848911 33.57564918 24.77013030 O 17.69942382 32.15541593 26.46698938 C 19.03036632 31.91392945 26.93365152 H 19.05880690 30.98298671 27.52557237 H 19.38329029 32.75390073 27.55695950 C 19.89471169 31.77386180 25.68464272 H 19.85261495 32.73637770 25.13725654 C 21.33799901 31.45200258 26.03360623 H 21.92858432 31.34961399 25.11552010 H 21.40071640 30.50492503 26.58644107 H 21.78447715 32.24840839 26.64368503 NAME = C26H21NO3S:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C26H21NO3S/c1-2-30-26(29)21-22(18-12-6-3-7-13-18)27-23(19-14-8-4-9-15-19)25(24(21)28)31-20-16-10-5-11-17-20/h3-17H,2H2,1H3,(H,27,28) # SMILES : CCOC(=O)c1c(O)c(Sc2ccccc2)c(nc1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: SETWOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.78118542 33.69897034 25.41261674 H 27.72156723 33.92872105 25.23569527 H 28.89155527 32.61040849 25.48810570 H 29.35322340 34.05521184 24.54682619 C 31.11134877 30.41985675 25.56654431 H 30.64463547 30.24128468 24.59767212 C 30.97657521 29.48232999 26.59316621 H 30.39333566 28.57566923 26.43237098 O 31.35667694 35.79893960 25.82748545 C 29.23878459 34.38047588 26.68915070 H 29.16867158 35.47245965 26.61688952 H 28.66927462 34.03363081 27.55891521 N 34.50418073 32.76852457 27.78087337 C 33.31898028 33.01796759 27.22369415 C 35.43170119 33.74174738 27.89358473 C 32.47411797 31.81747844 27.00799991 C 36.63604673 33.35268160 28.66457556 C 32.35871859 30.85822994 28.02339882 H 32.86673093 31.03291803 28.97064300 C 31.85097762 31.58167066 25.77398243 H 31.96347594 32.30462861 24.96543638 C 37.13824674 32.04921686 28.52443715 H 36.64382687 31.37061944 27.83127912 C 37.25095241 34.22324822 29.57852684 C 38.24782828 31.63505743 29.25745994 H 38.63659666 30.62514473 29.12665007 C 31.60348676 29.70493229 27.82121503 H 31.50774170 28.97336660 28.62354039 C 38.85710089 32.50929155 30.15980059 H 39.72224242 32.18450481 30.73805088 C 38.34830070 33.79950563 30.32451793 S 36.59389396 36.12722746 27.01385261 C 33.98229603 35.29960816 26.74433226 C 35.25716099 34.99858169 27.28125676 O 33.77164581 36.50134419 26.21797269 H 32.81747452 36.49288385 25.89103215 C 31.58620235 34.76940614 26.48146116 C 32.94750967 34.32253906 26.81132682 C 35.29884133 37.42759746 29.14165130 H 34.62651204 36.57427811 29.22350428 C 36.29317840 37.44865702 28.15564151 C 37.00974269 39.62424231 28.94522137 H 37.68127217 40.47889184 28.86066751 H 36.85702150 35.22656818 29.72949219 C 37.14882164 38.55789864 28.06091758 H 37.92115117 38.58199605 27.29129866 C 36.01734613 39.60604166 29.92927436 H 35.90866798 40.44375756 30.61706246 C 35.16573596 38.50479678 30.01863555 H 34.38510492 38.47713506 30.77934848 H 38.80699574 34.48169066 31.04008424 NAME = C20H25NO:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H25NO/c1-13(2)17-10-7-11-18(14(3)4)19(17)21-12-16-9-6-8-15(5)20(16)22/h6-14,22H,1-5H3/b21-12+ # SMILES : CC(c1cccc(c1/N=C/c1cccc(c1O)C)C(C)C)C # Smarts: Unknown # Reference code: QIGQAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 45.20458432 36.94220021 51.08609101 C 44.29917053 35.99883265 51.63179270 C 44.05059709 35.97788309 53.02172887 C 43.12950021 35.04203023 53.50782193 H 42.92657246 34.99947871 54.57837998 C 42.46289592 34.17034142 52.65264275 H 41.75233028 33.44787618 53.05409972 C 42.69475827 34.23338674 51.27999582 H 42.15738765 33.55788812 50.61460634 C 43.60322800 35.14880814 50.74254002 C 43.88755806 35.21366512 49.25049409 H 44.26205366 36.22837995 49.04407877 C 42.64184120 35.00015636 48.38065801 H 41.82783277 35.67628702 48.67332399 H 42.26376331 33.96970789 48.44226006 C 45.00489260 34.22673809 48.86430807 H 44.69783911 33.19198925 49.07423925 H 45.24102143 34.30225230 47.79338115 C 44.75043750 36.94345440 53.96727036 C 43.76997183 37.64824362 54.91789407 H 43.31116237 36.94948342 55.63144794 H 42.96087700 38.13809963 54.36071216 H 44.29411036 38.41568683 55.50415879 C 48.80772246 37.44739371 50.67906163 H 49.14493119 36.51519328 51.13570264 C 47.42473783 37.70557813 50.60869813 C 46.48253916 36.74764870 51.13459179 H 46.89457642 35.82943861 51.58524002 H 45.92734332 34.41946346 49.42778824 H 45.21395613 37.72581948 53.34962846 C 45.87627993 36.24530543 54.75009179 H 45.47637191 35.43886837 55.38161397 H 46.39880146 36.95856072 55.40321430 H 46.61741677 35.79657623 54.07536290 O 45.65876755 39.19644545 49.93286221 H 45.17498131 38.40206136 50.35449945 C 46.96907810 38.91725314 50.01690812 C 47.89495183 39.85329368 49.50483615 C 49.25190843 39.55028820 49.59822981 H 49.97175940 40.26960536 49.20329307 C 49.71951840 38.36065998 50.17827412 H 50.78883553 38.16250687 50.23176981 C 47.39564407 41.12608305 48.88463802 H 48.23035519 41.74674437 48.53826917 H 46.79961151 41.71079433 49.59986544 H 46.73573285 40.92067402 48.02960138 NAME = C22H22ClNO4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H22ClNO4/c1-21(2)12-17(25)20-16(14-6-5-7-15(23)10-14)11-22(26,28-18(20)13-21)19-8-3-4-9-24(19)27/h3-10,16,26H,11-13H2,1-2H3/t16-,22-/m1/s1 # SMILES : Clc1cccc(c1)[C@H]1C[C@@](O)(OC2=C1C(=O)CC(C2)(C)C)c1cccc[n+]1[O-] # Smarts: Unknown # Reference code: SEWBED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.46666004 21.31242411 23.07583288 H 9.42922812 21.82427497 24.04861009 H 8.49159576 20.83149537 22.91510834 H 9.59734181 22.07646219 22.29593135 C 10.64877461 19.60327184 21.65484052 H 9.74650798 19.00686182 21.46310196 H 10.68573243 20.38053429 20.87016969 C 16.64851336 17.97783972 18.82381659 H 17.30508065 17.23325385 18.37361843 C 15.21761664 18.29022048 23.11180315 H 14.73383196 17.69423850 23.89424186 H 16.21636653 17.87844152 22.91812317 C 14.33496779 18.24843285 21.84803880 H 13.99471647 17.20989997 21.71714113 C 15.93410236 17.66896873 19.97950016 H 16.03230886 16.67898118 20.42764207 O 11.78499735 17.71219545 20.70516470 C 16.52436380 19.23250935 18.22541197 H 17.07341566 19.48509978 17.32058168 C 15.66590469 20.16082139 18.81051148 Cl 15.48651673 21.74033629 18.08409446 C 15.32995357 19.22744116 27.38523954 H 14.54879622 18.85986235 28.04427281 C 16.58096169 19.63982652 27.79459001 H 16.81659069 19.60425335 28.85706481 C 17.51315643 20.08072371 26.85403083 H 18.50988202 20.39761569 27.15274863 C 17.12858842 20.09919018 25.51611997 H 17.81594866 20.42003262 24.73618652 C 15.86100558 19.69755365 25.11501183 C 15.42677794 19.70674198 23.64921417 C 15.08042464 18.61060117 20.56706792 C 14.94497314 19.86285175 19.96409667 H 14.27926313 20.60964848 20.39273337 C 13.10677583 19.07549412 22.09807250 C 13.12807095 20.12853780 22.95352007 C 11.94797062 20.98828487 23.27562909 H 11.99964870 21.90251559 22.65751284 H 12.04005134 21.31468190 24.32195659 C 10.59852286 20.27624938 23.04066315 C 10.35921873 19.22329522 24.13888052 H 11.16995326 18.48547070 24.18934936 H 10.28900135 19.70135549 25.12574174 C 11.85406647 18.70169556 21.43409759 N 14.95482630 19.23407988 26.06040511 O 13.79341494 18.81293650 25.73333282 O 16.39609250 20.33291521 22.84343236 H 16.29386553 21.29324719 22.96116068 O 14.23527352 20.53890581 23.62567852 NAME = C20H25NO6(2):GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C20H25NO6/c1-6-26-17(23)20(25,14-9-7-13(2)8-10-14)15-11-12-21(16(15)22)18(24)27-19(3,4)5/h7-11,25H,6,12H2,1-5H3/t20-/m1/s1 # SMILES : CCOC(=O)[C@](C1=CCN(C1=O)C(=O)OC(C)(C)C)(c1ccc(cc1)C)O # Smarts: Unknown # Reference code: SEWPUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.27134535 30.66230634 21.64415785 O 18.18485718 35.88023294 22.89596574 O 16.76508040 34.85045319 19.79838797 O 17.35097799 36.90891146 20.56880202 C 14.54004925 36.26070676 24.71541346 C 13.33626428 35.89135001 24.09966863 C 12.01249145 36.15486207 24.76719757 H 11.18417864 35.69823575 24.21172697 H 11.81165318 37.23407804 24.83824626 C 13.40923957 35.28511522 22.84013361 H 12.48953666 34.98980957 22.33227771 C 14.63560628 35.05558334 22.21656946 H 14.66015772 34.58883313 21.23138388 C 15.83019516 35.42530253 22.84498784 C 15.77017216 36.03461394 24.10181797 H 16.69559857 36.33243490 24.58934747 C 17.18552370 35.15541061 22.19247497 C 17.08503882 35.60014311 20.70080629 C 17.18251866 37.46517976 19.23455339 H 17.47669307 36.70722818 18.49783022 C 15.75395276 37.93102703 19.02048434 H 15.05586157 37.08512104 19.04336934 H 15.66686766 38.41848370 18.03965013 H 15.45759134 38.65344154 19.79144605 C 17.54779476 33.68415607 22.21346159 C 16.84303128 32.58994712 22.53199207 H 15.80093357 32.55303978 22.83935682 H 14.51534648 36.73858309 25.69667689 H 11.99357104 35.75684157 25.79146763 O 21.12865358 31.62675802 21.35037619 O 19.87295039 29.78521939 21.91260332 H 17.78003231 30.80086804 23.33140329 C 22.87661775 30.17947902 22.32551298 H 22.95425396 30.89242216 23.15672705 H 23.87623918 29.76305903 22.14239644 H 22.20815546 29.36293686 22.61678248 C 23.32990515 32.02057966 20.66495464 H 22.94250929 32.55803269 19.79074830 H 24.32002245 31.61607714 20.41897379 C 22.16550862 29.92212902 19.89437741 H 21.49291599 29.10324153 20.16902533 H 23.13056943 29.49413395 19.59154951 H 21.74601958 30.45540132 19.03136382 C 22.38648273 30.88585554 21.06086223 C 20.02908048 30.98211189 21.74290103 H 19.03637375 35.59790697 22.49772894 O 19.85171041 34.04778158 21.56286598 H 17.89142748 38.30087194 19.20414177 N 18.97298424 31.88474004 21.95949399 C 18.93539768 33.28932676 21.85703874 H 23.43752166 32.73836590 21.48735697 NAME = C11H12O5:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H12O5/c1-5(12)15-3-10-8-7(14)9(10)11(8,10)4-16-6(2)13/h8-9H,3-4H2,1-2H3/t8-,9+,10-,11+ # SMILES : CC(=O)OC[C@]12[C@H]3[C@@]2([C@@H]1C3=O)COC(=O)C # Smarts: Unknown # Reference code: ACMEPT10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.80577490 20.10685514 25.84680008 O 19.25845990 20.94458616 25.09613398 C 17.97518154 18.91970962 25.44298226 H 18.17353761 23.70750903 26.10281298 H 20.44156762 21.60243818 27.00155787 H 18.19938009 18.04489257 26.06279403 H 18.14093984 18.70022475 24.38480683 H 16.91421967 19.16822316 25.58852421 C 17.93448936 23.40500556 27.11958798 C 18.68357277 23.77817562 28.40718703 C 18.73425946 22.41035729 27.98167014 C 17.68345599 22.79155253 29.03697578 C 16.67277630 23.09132070 27.92606479 O 15.48461151 23.06650202 27.76277511 C 19.56561303 24.86454624 28.87103967 C 19.67127854 21.29593263 27.72138478 H 17.64855737 22.46794590 30.07534278 H 20.14292217 20.95496837 28.65047692 O 18.74200732 26.02935861 29.13391611 C 19.42002996 27.10915009 29.61875372 C 18.47672489 28.24919997 29.89679347 H 17.70430835 28.32335100 29.12342100 H 17.96969034 28.06896580 30.85511668 H 19.04361602 29.18121433 29.96919587 H 20.09955379 24.58266865 29.78983421 H 20.31848574 25.11750566 28.11077205 O 20.61862071 27.11315251 29.80795615 NAME = C30H22O(2):GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C30H22O/c31-30-26-19-18-25(24-17-9-15-20-10-7-8-16-23(20)24)29(26)27(21-11-3-1-4-12-21)28(30)22-13-5-2-6-14-22/h1-19,25-26,29H/t25-,26-,29+/m0/s1 # SMILES : O=C1[C@H]2C=C[C@H]([C@H]2C(=C1c1ccccc1)c1ccccc1)c1cccc2c1cccc2 # Smarts: Unknown # Reference code: SIFNAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.61724006 32.59891134 31.45334105 H 23.17246391 34.96486427 32.54474576 C 22.42120910 31.86397902 35.89911094 C 23.28904228 30.83188566 35.58409202 C 23.73413406 29.91231722 36.55518959 C 23.30705515 30.02419246 37.85850202 C 21.95937371 31.18000617 39.57365003 C 21.08333617 32.17678667 39.94098087 C 20.61444669 33.08877012 38.97081338 C 21.03437376 32.99392923 37.66150991 C 21.93724972 31.98137076 37.24169887 C 22.40360413 31.04957016 38.23283646 C 22.04752774 32.86893605 34.82694292 C 21.88390011 32.25432489 33.45769409 C 23.39841606 34.01316006 33.05192738 C 24.91276717 33.76989190 32.93352912 C 24.46353474 33.86805164 35.22372625 C 23.10404842 34.03283480 34.56699679 C 24.60100742 33.86717777 36.68684901 C 23.95149308 34.74143306 38.86306336 C 23.86168586 34.76665820 37.47348915 H 23.65358294 30.74512936 34.56009162 H 24.42539396 29.11999100 36.26786770 H 23.65535091 29.32655307 38.62139226 H 22.32892106 30.46886516 40.31411207 H 20.75055297 32.26333993 40.97521574 H 19.91998557 33.87748409 39.26053447 H 20.66851713 33.72313702 36.94055122 H 21.09436325 33.33850281 35.10855253 H 21.24497386 31.38527062 33.30072358 H 22.65572075 34.98541300 34.88357549 H 23.36535117 35.44391485 39.45478180 H 23.20572642 35.49227678 36.99321128 O 25.52450872 33.65608874 31.88444034 C 25.46847304 33.72095720 34.30983743 C 26.91604245 33.60258712 34.54906978 C 27.65671002 32.59075284 33.91716110 C 29.02836151 32.47344865 34.13891729 C 29.68512126 33.37316627 34.97963580 C 28.96122249 34.39695622 35.59550636 C 27.59009554 34.51174141 35.38154009 C 25.43425890 32.93880186 37.33753451 C 25.50643502 32.90157246 38.72476137 C 24.76647886 33.80267945 39.49462367 H 27.15094684 31.89386199 33.25075226 H 29.58764570 31.67796642 33.64627990 H 30.75821408 33.28300124 35.14818402 H 29.46818230 35.11196239 36.24362580 H 27.02982669 35.31296491 35.86278503 H 25.99466014 32.21859624 36.74528513 H 26.13451524 32.15480474 39.21000909 H 24.81844362 33.76655792 40.58244338 NAME = C32H29N3OS:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C32H29N3OS/c1-31(2)29(36)35(26-18-10-5-11-19-26)30(37)32(31)33(22-24-14-6-3-7-15-24)27-20-12-13-21-28(27)34(32)23-25-16-8-4-9-17-25/h3-21H,22-23H2,1-2H3 # SMILES : O=C1N(c2ccccc2)C(=S)C2(C1(C)C)N(Cc1ccccc1)c1c(N2Cc2ccccc2)cccc1 # Smarts: Unknown # Reference code: SIJZIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 56.93483612 47.91232530 38.89743777 C 55.08381272 47.38410118 37.70278334 C 53.74160416 47.39115564 37.35648512 H 53.35799512 46.76361209 36.55356523 C 52.88383890 48.24877004 38.07140848 H 51.82595302 48.27668184 37.81323708 C 55.57175946 48.18444330 38.74562451 C 56.02690429 46.18272707 35.78297593 H 55.36941369 46.87351618 35.22626222 H 57.00168920 46.25210089 35.28467341 C 55.48806982 44.76973537 35.65339653 C 55.49646773 44.15252013 34.39585904 H 55.89838545 44.68965726 33.53402090 C 55.00298884 42.85898240 34.23381404 H 55.02316404 42.39078963 33.24952185 C 54.48812259 42.16291828 35.33033922 H 54.10249106 41.15129054 35.20554587 C 54.47224814 42.77239544 36.58476213 H 54.06978763 42.23902845 37.44618695 C 54.96959749 44.06759074 36.74531321 H 54.96083738 44.54110603 37.72677386 H 56.37345708 47.07807674 41.23856110 H 56.15590355 47.15016276 43.70692262 C 57.40821874 47.14515514 37.71533746 H 57.27964848 45.03504155 39.58435729 S 57.59049763 49.24172466 35.78327483 C 53.37129172 49.06309956 39.08790018 H 52.69487347 49.72860207 39.62261710 C 54.73404359 49.04549567 39.44067490 H 55.10826025 49.68460006 40.23760036 H 57.66897103 49.86450359 39.22737726 C 56.85877394 47.87199346 41.80358345 C 56.73327761 47.91898122 43.19335748 O 60.87195387 46.52878715 38.40766985 N 59.55473377 47.91105635 37.07758459 C 58.47222900 46.05041588 38.10106207 C 58.28945550 45.45695927 39.49567239 H 58.42559517 46.19202160 40.29400522 H 59.01734578 44.65244580 39.65504178 C 58.56467033 44.89682251 37.07428140 H 59.41407751 44.25868320 37.34653980 H 57.65351607 44.28874292 37.09459937 H 58.72821401 45.24643570 36.04682009 C 59.78707997 46.80478958 37.94565803 C 58.21928219 48.11308072 36.78813484 H 61.49776586 47.12692333 35.45271590 C 57.79156968 48.83570913 39.61883259 H 58.83895634 48.56268747 39.43306913 C 57.58637580 48.85334809 41.12456533 C 57.33500649 48.94474721 43.92170773 H 57.23569476 48.98027102 45.00636582 C 58.05929355 49.93185488 43.24943347 H 58.52947953 50.74173489 43.80726449 C 58.17839106 49.88689893 41.86161980 H 58.73958830 50.66643772 41.34200137 C 60.63051567 48.72774981 36.60269774 C 60.72368304 50.06019198 37.00757930 H 59.96941813 50.47937278 37.67095413 C 61.78170203 50.84128056 36.54766928 H 61.85711296 51.88249393 36.85935564 C 62.74065434 50.29299545 35.69357996 H 63.56718995 50.90693007 35.33702573 C 62.64147200 48.95830667 35.29829322 H 63.38941036 48.52593832 34.63455789 C 61.58442810 48.17053076 35.75163908 NAME = C19H18N6O10:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C19H18N6O10/c1-8-12-10(16(24(30)31)18(34-3)14(8)22(26)27)5-21-7-20(12)6-11-13(21)9(2)15(23(28)29)19(35-4)17(11)25(32)33/h5-7H2,1-4H3 # SMILES : COc1c(N(=O)=O)c2CN3CN(c2c(c1N(=O)=O)C)Cc1c3c(C)c(c(c1N(=O)=O)OC)N(=O)=O # Smarts: Unknown # Reference code: SIMXAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 49.71764274 58.25710690 54.97785119 O 51.22645385 59.41104347 53.89048710 O 50.31773120 55.86131942 53.34048824 O 51.37529805 59.67820385 61.13842288 N 50.83074307 58.40301150 54.47680095 C 51.79588665 57.28995315 54.61249803 C 51.45527390 56.04958868 54.06367022 C 49.19074749 55.28428919 54.05268173 H 48.40760626 55.16664215 53.29869908 H 48.85578668 55.96722911 54.84278296 O 52.49865311 53.63257984 52.33728300 O 51.55124909 52.89790426 54.17033521 O 55.77862972 54.78726902 59.98983733 O 53.66589608 54.33783178 60.35752197 N 52.12888808 53.75247709 53.50016102 C 54.65410940 54.08435367 54.86385320 H 54.45758068 53.39999785 55.70279011 H 55.66159521 54.49526879 54.99024106 H 54.63122566 53.48567394 53.94591912 O 53.24358468 59.77516597 62.27806889 O 53.20062241 56.80574588 61.91201120 N 54.45517317 58.81790869 56.82492336 N 55.16482915 56.65168879 56.06325094 N 52.55682639 59.40449691 61.32735755 N 54.58427696 55.09458500 60.05901520 C 52.42382415 55.04492581 54.17136746 C 53.64838190 55.19837250 54.81770430 C 53.91730017 56.46073098 55.39619971 C 53.00130944 57.52456491 55.27887228 C 53.30875472 58.87811688 55.90518555 H 53.52804763 59.61523948 55.11903235 H 52.43076971 59.24993389 56.44674381 C 55.51655645 58.06549329 56.16212048 H 56.45031742 58.15572062 56.73081439 H 55.66981860 58.48347833 55.15962412 C 55.21935301 56.08098313 57.41699605 H 56.27327851 55.92948615 57.69261804 H 54.75339656 55.08817419 57.40817016 C 54.53644400 56.97014488 58.44847134 C 54.15017204 58.28378528 58.11259661 C 53.48472164 59.11068652 59.04712462 C 53.13390279 60.53346616 58.71940077 H 52.09617249 60.62245078 58.36629505 H 53.79792346 60.90745972 57.93235450 H 53.22679872 61.18348678 59.59744144 C 53.22494558 58.56572888 60.30378052 C 53.57365655 57.26692029 60.68906318 C 54.25182087 56.66190581 62.89317020 H 55.01776842 55.94487444 62.56600606 H 53.75932483 56.28104428 63.79201115 H 54.70966154 57.63874578 63.09977818 C 54.23518201 56.49409401 59.72756781 NAME = C20H30O:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 # SMILES : O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C # Smarts: Unknown # Reference code: SINJAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.37088449 42.15200668 42.57532921 H 50.46230866 42.03251150 42.46040147 H 49.08927663 41.56086067 43.45853381 C 48.67497519 41.57402784 41.34199788 H 48.98802527 40.52821565 41.20569531 H 47.58569773 41.54003800 41.48987029 C 48.99770145 42.37009306 40.07927517 H 48.42003978 41.98374586 39.22821866 H 50.06418966 42.24078260 39.82860822 C 48.73377272 43.87912100 40.22060646 C 49.43362678 44.42393947 41.50948210 H 50.50302790 44.19491109 41.32888256 C 50.06073103 44.15236533 43.94583723 C 49.07574336 43.65509848 42.82307482 C 49.87335397 43.47454290 45.33277563 H 49.46343898 42.46286971 45.21478654 C 49.30230960 44.59480241 38.96668957 H 48.97553710 44.07203381 38.05833987 H 50.40124002 44.58299521 38.99905495 C 47.24471227 44.19869895 40.16163802 H 46.98277468 45.24795390 40.45394335 C 47.59059614 43.80288079 43.20573854 H 46.93531957 43.28075391 42.49875033 H 47.25599852 44.84524259 43.24465836 H 47.39835059 43.35915126 44.19065991 C 49.02893390 44.25383763 46.35484756 H 49.20452312 43.83343954 47.35599712 H 47.95252666 44.14743834 46.14944665 C 49.36984693 45.94469075 41.71122500 H 49.57213450 46.46880900 40.76760829 H 48.36573917 46.26632515 42.02730320 C 50.40613896 46.37138033 42.74830060 H 50.39266813 47.46498557 42.88319557 C 50.21760420 45.69876161 44.10939095 C 49.07240947 46.31291816 44.95313041 H 49.16526513 47.41072166 44.94021162 H 48.06306895 46.06322267 44.60928796 H 48.97777824 45.64024097 38.88251376 C 49.37328435 45.75775813 46.35230536 H 48.82708759 46.27095783 47.15562667 H 51.04598310 43.81424501 43.57650902 H 50.87174387 43.32805061 45.77046309 H 51.40855816 46.11981285 42.35925277 C 51.42562451 45.99411918 45.04498587 H 52.26379406 45.29852034 44.89003175 H 51.80929865 47.00467258 44.82569788 C 50.87496627 45.95290417 46.45951609 C 51.57462714 46.06939471 47.59089771 H 52.65848252 46.19361339 47.58650619 H 51.08612657 46.04635121 48.56603536 NAME = C18H25NO6:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H25NO6/c1-6-25-18(20)19-16(13-10-24-9-11(13)2)12-7-14(21-3)17(23-5)15(8-12)22-4/h7-8,13,16H,2,6,9-10H2,1,3-5H3,(H,19,20)/t13-,16-/m1/s1 # SMILES : CCOC(=O)N[C@@H]([C@@H]1COCC1=C)c1cc(OC)c(c(c1)OC)OC # Smarts: Unknown # Reference code: SINREN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.09582254 57.55552106 48.67549437 H 45.57032893 63.30264923 49.61720187 H 44.23339034 59.10190989 50.30946409 H 42.61517112 57.58178441 49.66565586 H 42.47240759 56.97959293 47.98451186 H 43.20607471 58.58402903 48.29670381 O 43.64212595 59.96760397 53.55347889 H 43.05774817 58.25190657 55.42467980 H 43.24578471 59.84069598 56.19049533 C 47.11247450 55.64587293 47.52712587 H 47.16473722 54.63921524 47.09817639 H 48.11420877 56.10325340 47.50961863 H 50.58438021 56.01594211 50.99592825 O 45.89132790 63.36605002 51.64523244 O 46.64629699 55.48397273 48.87314331 O 48.70551426 56.35355843 50.34948417 C 46.40650416 63.20315946 50.32279875 C 47.06470180 61.83595351 50.29176450 C 47.54755186 61.23347126 49.20343942 C 47.07724918 61.32581192 51.72437822 C 46.00991648 60.22346483 51.97262950 C 46.21009853 58.97827141 51.12569981 C 45.16329249 58.53827714 50.31817794 C 45.31143302 57.38175579 49.54000817 C 46.51733665 56.65756284 49.57242278 C 47.56989971 57.11084535 50.39145973 C 47.41382184 58.26569091 51.16706698 C 49.79507898 56.75387299 51.17047687 H 47.14791787 63.99540534 50.09514954 H 48.01718286 60.25216154 49.24687575 H 47.47462458 61.70384856 48.22163196 H 48.07082088 60.93621302 51.99351334 H 45.02493916 60.64591990 51.73432161 H 48.23683419 58.61765223 51.78662309 H 46.41433737 56.25938445 46.93694408 H 50.16706657 57.75461311 50.89589024 O 44.94536613 59.10974560 55.23509960 N 45.94352180 59.89541615 53.39642173 C 46.75456055 62.61408249 52.50169204 C 44.73586317 59.67839319 54.00833256 C 43.74525966 58.87770109 56.01098644 C 44.16116381 58.20683134 57.30260698 H 46.73764410 59.42563364 53.81931493 H 46.22397595 62.43915370 53.44442207 H 47.68373605 63.17875448 52.71149706 H 44.65739323 57.24711756 57.10875598 H 43.27458785 58.01442171 57.92136807 H 44.84758188 58.84203368 57.87729677 H 49.52281001 56.74716485 52.23824864 NAME = C21H32OS4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C21H32OS4/c1-2-3-7-12-20(23-13-8-14-24-20)17-21(25-15-9-16-26-21)19(22)18-10-5-4-6-11-18/h4-6,10-11,19,22H,2-3,7-9,12-17H2,1H3/t19-/m0/s1 # SMILES : CCCCCC1(SCCCS1)CC1(SCCCS1)[C@H](c1ccccc1)O # Smarts: Unknown # Reference code: SINRIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 34.59996262 37.91107270 42.76159799 S 33.23588215 35.28516425 38.89951995 S 34.96448876 37.51842248 37.80651599 O 36.00697283 34.14970743 41.94296171 C 34.82078680 36.30490906 41.89439258 C 35.15423835 36.67025086 40.41976555 C 34.09706444 36.86390672 39.31118746 C 33.08402696 35.20191065 43.87406943 C 36.04651732 36.12561744 37.34044564 C 35.31623810 34.81405644 37.06077285 C 34.59814090 34.24481375 38.28235103 C 32.96921743 37.86345349 39.62755447 H 35.05062230 33.91471080 41.90406525 H 35.76353947 37.58595158 40.46223021 H 35.84486530 35.89395491 40.07195884 H 36.54618712 36.49116470 36.43327311 H 36.05748959 34.07230431 36.71750347 H 34.59407644 34.96105537 36.24462349 H 34.10015041 33.29779353 38.03454512 H 35.30292756 34.03041704 39.10054443 H 35.90855361 35.42809849 43.57609433 H 32.21205810 37.77866473 38.83303320 H 32.48967827 37.52601272 40.55936386 C 34.11290323 37.44603881 44.45385826 C 32.87396748 36.56129367 44.53017739 H 33.93448971 38.41680464 44.93610104 H 34.96111975 36.97793137 44.97661965 H 32.62098455 36.40416199 45.59228883 H 32.02082988 37.07318324 44.06149827 H 32.19309206 34.56991351 43.98842417 H 33.92109880 34.66062616 44.33968311 C 33.38913858 39.33113463 39.77479072 C 32.27747775 40.17643547 40.39796275 C 32.64892507 41.65272917 40.55420768 C 31.54382127 42.49041511 41.19869999 H 33.66522256 39.74482359 38.79252913 H 34.28768089 39.41199805 40.40472013 H 32.02732219 39.75582318 41.38711705 H 31.36061315 40.09117722 39.78926381 H 32.90053644 42.07113083 39.56579544 H 33.56943733 41.72936249 41.15614924 H 31.83926268 43.54381385 41.29774617 H 31.29706656 42.11901516 42.20417854 H 30.62028956 42.45972463 40.60225486 C 36.03897569 35.46444546 42.47952738 C 37.40392599 36.06323412 42.20052173 C 38.19571628 35.58224935 41.14936697 C 39.43780257 36.15401895 40.87482072 C 39.91426165 37.20940127 41.65379618 C 39.14514339 37.67612254 42.72080417 C 37.90376165 37.10269119 42.99489110 H 36.83008145 35.99187561 38.10173295 H 37.83559671 34.74028277 40.56047850 H 40.03997650 35.76672160 40.05249441 H 40.88508018 37.65633955 41.43983904 H 39.51456408 38.48787638 43.34755320 H 37.31342431 37.47433921 43.83144246 NAME = C22H21ClN4O2S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H21ClN4O2S/c1-3-29-20(28)18-14(2)24-21-25-22(30-13-15-9-5-4-6-10-15)26-27(21)19(18)16-11-7-8-12-17(16)23/h4-12,19H,3,13H2,1-2H3,(H,24,25,26)/t19-/m1/s1 # SMILES : CCOC(=O)C1=C(C)Nc2n([C@@H]1c1ccccc1Cl)nc(n2)SCc1ccccc1 # Smarts: Unknown # Reference code: SITDAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 39.76755414 31.00107795 36.28061509 S 43.78182118 29.28221066 31.78384846 O 41.30138465 29.44363722 39.11229164 O 43.04955248 28.63864850 40.33517018 N 42.74930694 29.54842634 34.29771284 N 44.79769439 28.51900422 34.17914094 N 43.18760748 29.18415586 35.54450278 N 45.02665407 28.13526495 36.56393572 H 45.89165339 27.62335675 36.44398483 C 41.36310773 29.53818205 29.23489164 H 40.95968109 28.62216443 29.66912254 C 42.03095571 30.45261624 30.06011564 C 42.19796303 30.17833062 31.52792309 H 41.38644039 29.55462956 31.92135674 H 42.23533647 31.10373936 32.11523425 C 43.75019945 29.11956664 33.52374602 C 44.39086058 28.59508308 35.43707475 C 44.41938005 28.20666771 37.79940875 C 45.19767595 27.55510932 38.90409409 H 45.58177511 28.30412407 39.60787289 H 44.56603406 26.88277751 39.49336269 C 43.20754075 28.83759470 37.93692646 C 42.49017266 29.52948873 36.78039571 H 41.46236640 29.15448362 36.69556663 C 42.42765479 31.04691212 36.94930392 C 43.58003912 31.74751309 37.32245674 H 44.49779483 31.18388845 37.49622200 C 41.23153235 33.17118873 36.90855789 C 41.25584387 31.78507264 36.74103590 C 42.56439654 28.93801971 39.25297682 C 40.60520652 29.81531274 40.32523860 H 40.89428040 29.12573037 41.12828944 H 39.54470065 29.67295580 40.08456868 C 40.90667698 31.25968151 40.68857124 H 41.96674291 31.38644220 40.94194982 H 40.30944156 31.55792119 41.56124795 H 40.66352370 31.93176234 39.85574196 H 46.04343609 26.98745571 38.49381938 C 41.72739415 30.96058155 27.31363907 H 41.60649766 31.15945964 26.24884271 C 41.21007926 29.79005600 27.87155514 H 40.68355343 29.07133432 27.24351418 C 42.54984101 31.62245890 29.48918760 H 43.07631964 32.33817177 30.12243770 C 42.39827865 31.87658897 28.12631035 H 42.80337889 32.79331147 27.69765073 C 43.57511552 33.12943996 37.48783348 H 44.48783509 33.64743531 37.77981686 C 42.39312578 33.84270435 37.28270750 H 42.37002182 34.92430647 37.41292459 NAME = C26H24N2O8:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C26H24N2O8/c1-13-6-7-14-8-9-15-10-11-17-18(22(30)34-3)25(23(31)35-4)12-16(21(29)33-2)26(25,24(32)36-5)28(17)20(15)19(14)27-13/h6-11,16H,12H2,1-5H3/t16-,25-,26+/m1/s1 # SMILES : COC(=O)[C@H]1C[C@]2([C@]1(C(=O)OC)n1c3c(ccc1=C2C(=O)OC)ccc1c3nc(C)cc1)C(=O)OC # Smarts: Unknown # Reference code: SIVHIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.24161251 31.08146660 36.88010219 H 26.30640958 30.47699649 34.64669664 C 26.78412851 31.80158907 32.33966074 C 27.12125914 32.59710886 31.27713367 H 26.73558095 32.38343374 30.27982461 C 28.25748850 34.55700006 30.29903777 H 27.83044904 34.27970447 29.33455615 C 29.02019195 35.67210316 30.41622861 H 29.23921628 36.34065404 29.58752547 C 29.57906947 36.00853535 31.68547175 N 29.34330521 35.15753394 32.77518264 C 28.51233852 34.05439746 32.69568647 C 27.96728279 33.72440331 31.42918842 C 28.16103395 33.23109723 33.82577829 C 27.29173577 32.11036643 33.62469778 C 30.35951783 37.09491202 32.01995975 C 29.93665026 35.77143010 33.97928474 H 28.18236546 37.01236935 33.95881499 C 30.77595354 38.12849290 31.10062326 O 30.48123624 38.24115409 29.91475116 N 28.65190711 33.53311273 35.05262598 C 28.34075054 32.79357853 36.10655974 C 27.48143679 31.66818105 35.99326219 C 26.96825671 31.33644758 34.76462507 C 28.93275800 33.15958539 37.43830616 H 29.70103093 32.42655150 37.72947447 H 29.40736747 34.14352475 37.40580476 H 28.16594778 33.14183972 38.22479751 C 29.00699746 36.84607042 34.66385330 C 30.10971434 37.90749458 34.49186881 H 29.79696369 38.89721560 34.14445043 C 28.38969682 36.67810780 36.03377096 O 28.82443064 37.12901100 37.07009174 O 27.20633709 36.01011494 35.93334928 C 26.49361317 35.82062094 37.16880353 H 27.18118546 35.55964134 37.98066640 H 25.95741208 36.73967904 37.44061482 H 25.78243864 35.01073913 36.98032642 C 30.81335461 37.00745310 33.45190157 O 31.59017220 39.03256708 31.74592967 C 32.33506765 36.93783464 33.60355849 O 32.88155095 36.14746961 32.64735703 C 34.30969799 35.99580421 32.73072666 H 34.80730222 36.96739804 32.62016142 H 34.59632385 35.55883869 33.69607994 H 34.58110300 35.32817520 31.90831999 C 32.08925454 40.09734458 30.92463585 H 32.68345912 39.70310511 30.08979181 H 31.26491704 40.69643038 30.51614780 H 32.71382981 40.70636325 31.58483826 H 30.71915814 38.00106084 35.39746788 O 32.97329219 37.49734597 34.46726190 C 30.76890292 34.85809344 34.85722836 O 31.07191214 35.11172647 36.00311562 O 31.31723157 33.85957202 34.11954734 C 32.20875853 33.00114521 34.84968430 H 32.99956562 33.58480337 35.33672254 H 31.65546371 32.44038445 35.61511742 H 32.62930413 32.31713472 34.10745690 NAME = C15H18O:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H18O/c1-9-7-14(9)11-5-3-4-6-12(11)15(13(14)16)8-10(15)2/h3-6,9-10,13,16H,7-8H2,1-2H3/t9-,10+,13+,14+,15- # SMILES : O[C@@H]1[C@@]2(C[C@@H]2C)c2c([C@]31C[C@H]3C)cccc2 # Smarts: Unknown # Reference code: SIVYOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.10079268 35.87121424 19.33850477 C 9.88483910 34.42781310 19.03316138 C 9.67805454 33.78872510 17.81341054 C 9.53889606 32.39673205 17.78752524 C 9.60997299 31.65484230 18.96901311 C 9.82264325 32.29474133 20.19513645 C 9.95784240 33.67995673 20.22165734 C 10.23565365 34.59938855 21.36312274 H 9.62039023 34.35874153 16.88466660 H 9.36971458 31.88777346 16.83856115 H 9.49595829 30.57133279 18.93628662 H 9.87904650 31.70663047 21.11290511 C 11.48177511 34.37771795 22.21268936 C 10.11778735 34.19290130 22.81831946 C 9.61928682 35.13048815 23.89740866 H 12.04936587 35.26198057 22.50574116 H 12.08640910 33.50038265 21.98780417 H 9.80787893 33.15517014 22.96303453 H 10.01414644 34.83030242 24.87847996 H 8.52128159 35.11880655 23.97724835 H 9.93816561 36.16769592 23.72564436 O 8.49024781 36.30822908 21.05426376 C 11.23735172 36.62042442 18.64829725 C 9.80735905 36.98615259 18.36063683 C 9.23778558 38.31792898 18.79223238 H 10.51193318 36.78204939 21.29725736 H 11.80988288 36.07054238 17.90259286 H 11.82319993 37.30967738 19.25784981 H 9.42256444 36.63305570 17.40055297 H 8.14958989 38.26081381 18.92110022 H 9.66139321 38.65411218 19.74732896 H 9.45967879 39.08852732 18.03982333 H 8.26152510 36.02135636 21.95132966 NAME = C20H30O4(3):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H30O4/c1-11-6-5-8-19(2,3)13-7-9-20(4,15(11)13)16-12-10-14(21)23-18(12)24-17(16)22/h12-13,15-18,22H,1,5-10H2,2-4H3/t12-,13+,15+,16-,17-,18+,20+/m0/s1 # SMILES : O=C1O[C@H]2[C@@H](C1)[C@@H]([C@H](O2)O)[C@]1(C)CC[C@@H]2[C@H]1C(=C)CCCC2(C)C # Smarts: Unknown # Reference code: SIZZIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.67947116 26.50646112 24.20041829 H 34.12600514 25.81155517 26.66586354 H 32.46423026 25.92475403 27.27917468 H 33.79103167 25.52566995 28.37490230 C 34.11416650 27.98981131 30.22118788 C 33.00427032 27.97813202 29.17529589 C 33.69624179 27.64130344 27.82051569 C 32.90244132 29.44045433 23.27673416 O 32.14577093 28.29677687 23.37584953 O 32.73943111 30.23707938 22.38997722 C 33.92060273 29.48050229 24.40430097 C 33.64828483 28.24821342 25.27002339 C 33.10591938 28.53202447 26.69392912 C 31.58703519 28.41180345 26.49219252 O 31.39438080 27.46084828 25.44323935 O 31.10558584 29.69919353 26.13879831 C 32.47996993 27.52772690 24.54661911 H 33.81421889 28.50934346 31.14031780 H 34.38826673 26.96361126 30.50764461 H 32.54684511 28.97925826 29.12859272 H 32.19860848 27.26895470 29.40941418 H 33.79990429 30.42933613 24.94076271 H 33.31533760 29.57439286 26.97059505 H 31.02940951 28.00889635 27.35113567 H 30.19379980 29.59354172 25.82043631 C 36.61082872 25.95460506 28.75345120 C 37.67371489 26.45290518 29.75105053 H 35.72570630 25.61821561 29.31238379 H 37.00412069 25.07049774 28.23164018 H 38.04510870 25.58546894 30.31881205 H 38.53495446 26.83509175 29.18212781 H 37.62763700 26.25068268 26.28904070 C 37.19248598 27.49951641 30.75846684 C 36.61860231 28.83761125 30.22801714 C 35.26125288 28.69094945 29.47889899 C 35.22594188 28.07340310 28.04017474 C 36.25012187 27.00185900 27.72539419 C 37.63697294 29.55939484 29.32545717 C 36.37718293 29.73383425 31.46205577 C 36.89744544 27.01808420 26.54927879 H 36.44031102 27.03790488 31.41878794 H 38.04108635 27.74821000 31.41660596 H 34.92004464 29.73276153 29.33355468 H 35.43138341 28.88403627 27.32754273 H 34.92506560 29.48334654 23.96109355 H 34.52241437 27.59205693 25.30943799 H 37.87113963 28.99598953 28.41486474 H 38.57918336 29.72876636 29.86645185 H 37.25050442 30.54284160 29.01939768 H 35.91105504 30.68746923 31.17523904 H 37.32867105 29.96405405 31.96170299 H 36.73793416 27.81002243 25.81596158 H 35.72610278 29.24894831 32.20204167 NAME = C11H12N4O3S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) # SMILES : COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N # Smarts: Unknown # Reference code: SLFNMF06 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.22234161 44.04128050 51.02119047 H 43.08051215 44.61397748 53.32713519 N 41.50564243 47.51329443 52.53930633 N 41.06450355 47.20427647 51.31336761 C 41.31450400 46.00606501 50.80164686 C 42.50208942 45.32637580 52.73801953 O 40.86110141 45.69988364 49.56406893 C 40.13276903 46.73150871 48.87589753 H 39.86723179 46.29301323 47.90942908 H 40.75428103 47.62590155 48.73834686 H 39.23044105 47.01448088 49.43368098 S 42.86162134 48.55915601 55.10973034 O 43.55354230 48.28824192 56.35643377 O 43.45517131 49.37800030 54.07970138 C 41.24318342 49.15961990 55.46591169 C 40.68131123 48.91745809 56.72403707 C 39.41177064 49.39411110 57.01498943 C 38.68027003 50.11990378 56.05296108 C 39.26591439 50.35644862 54.79296269 C 40.53419330 49.88028187 54.49883392 N 37.43631880 50.63832198 56.35936781 N 42.62291384 46.98263033 54.51299228 C 42.20588630 46.61802561 53.23548304 H 41.25056393 48.36918755 57.47278629 H 38.97908686 49.21517582 58.00029163 H 38.71443599 50.92088773 54.03976018 H 40.97829753 50.04428465 53.52007459 H 36.93912271 50.22686905 57.13952273 H 36.84048397 50.90468384 55.58523004 H 43.15861994 46.31192558 55.05497727 NAME = C21H25NO3:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C21H25NO3/c1-20(2,23)13-10-14-15-9-12-5-6-16(24-4)19-18(12)21(14,7-8-22(15)3)17(11-13)25-19/h5-6,10-11,13,15,23H,7-9H2,1-4H3/t13-,15+,21+/m0/s1 # SMILES : COc1ccc2c3c1OC1=C[C@H](C=C4[C@@]31CCN([C@@H]4C2)C)C(O)(C)C # Smarts: Unknown # Reference code: SOBCAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.79565334 43.23952919 29.68758566 C 38.52909784 42.25233278 30.81352746 C 36.85611691 41.05198058 32.36976907 C 35.28076929 42.94557569 33.23487917 C 35.38140620 43.43469940 31.94646808 C 36.14180987 42.81376628 30.82155974 C 37.31941688 42.06772857 31.34838547 C 35.27347902 41.79140315 30.02826713 C 34.89359014 40.61570638 30.92775981 C 35.72347405 38.86930547 32.38024429 H 38.90372711 42.66206614 28.74763928 H 37.71893198 40.50329448 32.77551427 H 35.86448811 41.44204888 29.16964733 H 34.36532049 42.28040310 29.64840225 H 34.45174313 39.81394127 30.31712161 H 34.10204926 40.93484439 31.64149902 H 36.62985014 38.46350019 32.85036018 H 35.31963738 38.10329079 31.70346863 H 34.96770834 39.03469811 33.17939182 C 36.10509113 41.71998345 33.58247822 H 34.41026410 43.45361891 35.15942266 H 36.86463389 42.01628088 34.32398167 H 35.49144202 40.95412765 34.08231310 O 33.80964555 46.71552834 31.94781483 O 35.49485704 45.02930529 30.28932462 C 34.21963483 45.49430098 32.39822570 C 34.96257747 44.68768146 31.53245307 C 36.50262331 44.05527314 30.07854025 C 37.69465752 44.27425962 29.53085625 C 33.09430760 47.54455540 32.85671751 H 37.94605997 45.21889848 29.05321886 H 32.86994447 48.46321775 32.30577562 H 32.15114281 47.07427238 33.17863956 C 34.54755503 43.75088588 34.11870034 C 34.00464599 44.97326790 33.69256659 H 33.44101773 45.56473286 34.41160807 H 33.69983437 47.79025176 33.74403117 C 41.33481281 42.95131807 29.84683447 H 39.36985556 41.64713508 31.15856816 H 41.35299594 42.32137229 30.74540835 H 42.29316469 43.48998243 29.81214827 H 41.27705210 42.30351568 28.96242835 O 40.28419445 44.78626165 28.67387045 C 40.17616796 43.95713269 29.85452502 C 40.20968592 44.82518135 31.11701527 H 40.06176091 44.21619046 32.01897453 H 39.41845601 45.58387518 31.08783635 H 41.18036344 45.33463415 31.20949490 H 41.10418309 45.29854110 28.75159790 NAME = C11H9NO3(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H9NO3/c1-15-9-5-3-2-4-8(9)12-10(13)6-7-11(12)14/h2-7H,1H3 # SMILES : COc1ccccc1N1C(=O)C=CC1=O # Smarts: Unknown # Reference code: XEBZIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.55866535 19.93469225 24.51431462 C 16.54928052 19.91016109 25.98880583 C 15.43699578 19.06417760 26.06966151 H 15.27926260 18.44431881 26.94929785 C 14.51534095 19.02161228 25.02144364 H 13.65242933 18.36084661 25.10291819 C 14.68580119 19.81005149 23.88577298 H 13.96169947 19.77617022 23.07367481 C 17.38365927 19.24181559 28.12240940 H 16.45336531 19.44345996 28.67625893 H 18.24164903 19.50709326 28.74730027 H 17.43663160 18.17284865 27.86479732 O 16.84107208 23.63193082 24.96223846 N 17.86800230 21.53964274 24.73524737 C 16.73195291 20.69122425 24.82799179 C 15.80302945 20.64060151 23.79383318 H 15.96835605 21.26224666 22.91492536 C 19.20019100 21.08920083 24.62270255 C 20.05225574 22.32202339 24.64596652 C 19.26352386 23.39520855 24.76776065 H 19.53123948 24.44692013 24.81276858 C 17.83539984 22.94571233 24.84017837 H 21.13385887 22.26724279 24.56264733 NAME = C23H25NO5:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C23H25NO5/c1-23(2)27-21-20(25-14-15-9-5-3-6-10-15)19(26-22(21)28-23)18-13-17(24-29-18)16-11-7-4-8-12-16/h3-12,18-22H,13-14H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1 # SMILES : CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@@H]1ON=C(C1)c1ccccc1 # Smarts: Unknown # Reference code: SOPFIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 81.02223636 78.33796986 76.63267699 O 82.15270743 78.19272780 73.44505572 C 82.56940590 83.36873157 73.44234314 H 81.68226238 82.74175943 73.28506988 H 82.70630819 83.97637338 72.53530104 H 80.25463225 84.68253206 73.15954462 H 78.38576332 86.21968840 73.64643857 C 82.14673319 77.85711386 74.84832012 C 80.97371973 78.52731698 75.55308591 C 82.46320896 84.25285999 74.66464148 C 81.35613082 85.16070234 74.96255279 C 80.27356715 85.27532340 74.07369362 C 79.21662866 86.14362244 74.34772934 C 79.22213063 86.90901824 75.51297471 C 80.29498062 86.80109116 76.40554579 C 81.35061998 85.93873800 76.13724680 H 80.02497109 78.13352093 75.16829986 H 80.99941784 79.60914529 75.38000574 H 78.39579174 87.58606176 75.72850601 H 80.30441798 87.39577437 77.31909274 H 82.18625686 85.85188861 76.82985379 C 82.13414322 76.33739281 74.97114570 H 83.02124666 75.91699182 74.48226110 H 82.13597809 76.04126524 76.02741425 C 83.23719025 79.03933640 73.16020019 O 82.89264689 80.42783156 73.12634042 O 85.83858225 80.55456767 73.84568399 C 87.84973594 81.81704834 73.58927258 C 87.65773639 83.18257013 73.34079140 C 88.45278350 83.85018316 72.40932478 C 89.44790674 83.15838181 71.71516152 C 89.64697546 81.79792542 71.95784777 C 88.85156688 81.13286802 72.89146296 H 83.61037558 78.77105795 72.16445681 H 85.03958457 78.16493001 74.12794568 H 86.88165749 83.72023803 73.88810390 H 88.29941424 84.91411785 72.22782688 H 90.07142191 83.68042111 70.98921326 H 90.42544261 81.25539755 71.42121982 H 89.00701815 80.06974100 73.08234237 H 84.55746941 82.50578252 72.99811699 C 84.20792234 78.85577328 74.33637465 C 84.70455902 80.26926112 74.65439799 C 83.48208720 81.11821764 74.24326721 O 83.37194035 78.38919500 75.39191183 C 86.96375131 81.09842411 74.56636196 C 83.80318091 82.53949876 73.79244349 N 83.49189297 84.16648629 75.44370924 O 84.40703126 83.24686651 74.93345399 H 84.92972253 80.37513833 75.72451247 H 82.77208339 81.15557162 75.09100451 H 86.60421018 81.79862368 75.33608811 H 87.51165805 80.27848342 75.06491107 NAME = C20H25NOS3:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H25NOS3/c1-16(2)15(22)17(3,4)20(16)23-12-19(25-20)18(5,6)21-14(24-19)13-10-8-7-9-11-13/h7-11H,12H2,1-6H3/t19-/m1/s1 # SMILES : O=C1C(C)(C)C2(C1(C)C)SC[C@]1(S2)S[C]([N]C1(C)C)c1ccccc1 # Smarts: Unknown # Reference code: SOSHEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.26098799 44.94610011 48.64072241 H 26.72257091 44.82341597 47.69153153 H 27.10095905 44.05252968 49.25770316 H 26.82031888 45.80314120 49.16596405 S 29.35108954 42.61778436 51.16440185 S 31.17962558 44.73415945 49.95263937 S 28.74110250 45.90581249 51.13289047 N 31.81019723 41.84214390 51.69002312 C 30.69422377 41.44311217 51.20073808 C 31.75197273 43.19781344 52.24470220 C 30.57910713 43.95724085 51.50451820 C 29.91986627 45.10681551 52.25336335 C 29.67058372 45.67452639 49.54817508 C 29.98856694 47.00675375 48.71162607 C 29.04293048 46.46508362 47.62845995 C 28.74934139 45.13877451 48.34393629 C 30.47491905 40.08141495 50.68660634 C 29.32859649 39.75370801 49.94777096 C 29.14226072 38.45725285 49.47073164 C 30.10038814 37.47493928 49.72423729 C 31.24680689 37.79453801 50.45880311 C 31.43427162 39.08619177 50.93912705 C 33.11812848 43.87031941 52.07173718 C 31.44237624 43.05040470 53.75059972 C 31.42423646 47.14778301 48.18830811 C 29.29673518 43.93599510 47.56848367 H 28.58635429 40.52361866 49.73404096 H 28.24864961 38.21540194 48.89589526 H 29.95557545 36.46139181 49.35037393 H 31.99626547 37.02891298 50.65934879 H 32.31969048 39.35203866 51.51428188 H 30.68310414 45.82031520 52.59273510 H 29.33274804 44.76026984 53.11431446 H 33.43741394 43.86533174 51.02305347 H 33.10664036 44.90765450 52.43003770 H 33.86203830 43.30906125 52.65096932 H 31.49955270 44.01630670 54.26946855 H 30.44962310 42.61299328 53.91647900 H 32.18853491 42.37921559 54.19183320 H 31.44770994 47.93614830 47.42424161 H 32.10965744 47.42598978 48.99967619 H 31.79939123 46.22576735 47.72510561 H 28.71353573 43.81025353 46.64649833 H 30.35102372 44.05609050 47.29264800 H 29.21298882 43.02331219 48.17326400 C 29.51841709 48.32661532 49.32162227 H 29.62371150 49.12566521 48.57579275 H 30.12544231 48.58296916 50.20063563 H 28.46919574 48.29215335 49.63850903 NAME = C17H32N2O:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C17H32N2O/c1-14(2,3)18-9-16(7)11-19(15(4,5)6)12-17(8,10-18)13(16)20/h9-12H2,1-8H3/t16-,17+ # SMILES : CC(N1C[C@]2(C)CN(C[C@](C1)(C2=O)C)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: SOSWOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.21994171 37.71301172 32.04404113 C 30.56794297 36.79817561 34.26134012 C 31.40844491 36.60387147 32.96508316 C 29.82738922 37.80387716 31.63607017 C 28.89839549 38.06610814 32.85797861 C 30.91915031 38.14896713 34.94942642 C 29.11913013 36.87972134 33.79099002 H 31.13227121 35.62085047 32.52435533 H 32.46254701 36.53951340 33.25986659 H 29.46370387 36.88711233 31.12202432 H 29.69778488 38.63796194 30.93644253 H 31.77806273 38.61533680 34.42578009 H 31.22921472 37.93487608 35.97642757 H 30.54184828 34.66419488 34.71709190 H 31.83556933 35.58042796 35.53345938 H 30.14633634 35.70739646 36.08828078 H 27.13917896 37.24836112 31.85868269 H 26.77564983 38.26880224 33.25558055 H 33.00597980 36.87317747 29.18413110 H 31.27017141 36.63485793 29.45126080 C 30.78757519 35.61723181 35.20226752 C 27.44715912 38.15471436 32.39511481 C 32.24728687 37.88079089 30.97584279 C 32.24135488 36.71842923 29.95778132 H 32.45388444 35.75738801 30.44549368 N 29.74540562 39.02497349 34.98417594 C 29.33480154 39.35282003 33.61660014 H 28.47532930 40.02826077 33.65932544 H 30.13797900 39.86104214 33.04562219 H 27.30905452 39.01866617 31.72891072 C 31.99445761 39.20995482 30.24004217 C 29.82849887 40.17916618 35.92769068 C 28.46031953 40.88594253 35.96809753 C 30.92440713 41.19765327 35.54034664 H 32.84450661 39.43363293 29.58301000 H 31.88945328 40.03474718 30.95811119 H 31.09966654 39.18358139 29.60604331 H 27.65621952 40.15420664 36.12403942 H 28.24499914 41.45138134 35.05299270 H 30.95221980 42.02783514 36.25935736 H 31.92016688 40.73389839 35.53200943 H 30.74153000 41.62732588 34.54606514 C 30.10328587 39.64232213 37.34521488 H 29.96402812 40.44756452 38.07783977 H 31.12815018 39.27129594 37.46969369 H 29.40542648 38.82983674 37.58859676 H 28.44004806 41.60308178 36.79867996 C 33.63773442 37.98534192 31.63019882 H 33.63191680 38.73946239 32.42899421 H 33.98393714 37.03379438 32.05206479 H 34.37678736 38.28813869 30.87754556 NAME = C23H34N2OP2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C23H34N2OP2/c1-22(2,3)27(19-15-11-9-12-16-19)24(7)21(26)25(8)28(23(4,5)6)20-17-13-10-14-18-20/h9-18H,1-8H3/t27-,28-/m1/s1 # SMILES : CN(P(C(C)(C)C)c1ccccc1)C(=O)N(P(C(C)(C)C)c1ccccc1)C # Smarts: Unknown # Reference code: SOTKAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 34.87140749 50.39687776 51.90425173 N 32.25718882 49.06711526 52.56907226 N 34.62479154 48.77260685 52.48818102 O 33.31953497 47.55804544 53.93279296 C 33.39570219 48.41232631 53.05214634 C 31.06850302 48.90666237 53.41342068 C 31.36461233 51.23362086 51.10318653 C 30.69574349 51.84699919 50.02967747 C 30.19458514 53.14344976 50.14076631 C 31.54097719 51.98155710 52.28134075 C 35.82326871 50.08137060 50.36869370 C 36.63322795 51.07171811 49.78628311 C 37.22687761 50.87442833 48.54008720 C 37.01282943 49.68838874 47.83607506 C 36.19443368 48.70402398 48.39112982 C 35.60485638 48.89845229 49.63963730 C 30.96417499 48.42047355 50.06339612 C 31.46506267 47.01315984 50.43594791 C 31.18443562 48.61341144 48.54837281 C 29.47594335 48.57217680 50.40127214 H 30.31636860 49.64231173 53.11123466 H 30.64050601 47.89636636 53.34319085 H 35.36654355 46.80680378 52.60765987 H 30.56788014 51.32035838 49.08569512 H 32.07786617 51.53942236 53.11904213 H 37.47606724 49.53549160 46.86154168 H 36.01125062 47.77524279 47.84987559 H 34.96132091 48.12554908 50.05665402 H 30.93339704 46.26257245 49.83112862 H 31.30003133 46.76988907 51.49251978 H 32.53999784 46.90083303 50.23065378 H 30.67673768 47.80535183 47.99883650 H 32.25193274 48.58438987 48.28917400 H 30.77564604 49.56096869 48.17581622 H 28.88064145 47.89121143 49.77105597 H 29.11117094 49.59124364 50.22009034 H 29.26095605 48.31969920 51.44552765 H 31.33869595 49.07721354 54.46253340 C 30.36354230 53.86668467 51.32253585 C 31.04410327 53.27982759 52.38990609 H 29.67267797 53.59121811 49.29470250 H 29.97239521 54.88025255 51.40829209 H 31.19114186 53.83495623 53.31692875 C 35.71477206 47.83340461 52.77368291 C 36.08098138 51.17523416 53.17779609 C 36.01657418 52.69627148 52.92621384 C 37.53972356 50.70206907 53.16364239 H 36.55051579 48.04355576 52.09869564 H 36.06057522 47.89993498 53.81521879 H 36.80111082 52.01816952 50.29697308 H 37.85702167 51.65667276 48.11617183 H 36.50181012 53.22611956 53.76079689 H 34.97852060 53.04969686 52.85483546 H 36.53659317 52.99854398 52.00863562 H 38.13138581 51.30066376 53.87560765 H 38.00271340 50.81451851 52.17500777 H 37.63717346 49.65240358 53.46219562 C 35.43283662 50.89708479 54.54627684 H 35.95340424 51.47747942 55.32344514 H 35.47964766 49.83894405 54.83073765 H 34.37560012 51.20088450 54.56026300 NAME = C30H30O8:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C30H30O8/c1-3-5-19-35-27(31)21-11-15-25(16-12-21)37-29(33)23-7-9-24(10-8-23)30(34)38-26-17-13-22(14-18-26)28(32)36-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3 # SMILES : CCCCOC(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)OCCCC # Smarts: Unknown # Reference code: SOVDAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.33444656 25.73366099 25.81436845 O 30.97210960 23.63649976 27.03840390 H 30.92418076 22.70359552 29.62013380 O 32.40328253 35.96824141 22.38722782 O 31.52051693 30.32554295 25.14306071 C 31.29738634 35.59141858 23.07897958 C 31.42064206 34.20691387 23.61557161 C 30.35014384 33.69413937 24.35972785 C 30.41147411 32.40903077 24.88621047 C 31.54986083 31.63558696 24.66410685 C 32.62563979 32.12291834 23.92165668 C 32.55539491 33.41124006 23.40107128 C 32.53898808 29.87907393 25.96015558 C 32.34262919 28.44609773 26.31802737 C 31.27843929 27.67913716 25.82025200 H 29.47465758 34.32236967 24.51666399 H 29.58931175 31.99436230 25.46740620 H 33.38623499 33.80643674 22.82066247 H 30.55506205 28.13198439 25.14607043 O 30.32521876 36.30798290 23.23672711 C 35.07307973 39.20558565 19.76382279 C 33.75322935 38.94508454 20.49085065 C 33.68236016 37.54810386 21.11604162 C 32.36726915 37.30650674 21.83258251 H 35.09752828 40.21217670 19.32587109 H 35.22882981 38.48446448 18.94865569 H 35.92929349 39.11984539 20.44813450 H 33.60940075 39.70479882 21.27622513 H 32.91404431 39.07446086 19.78817321 H 33.81463729 36.78210723 20.33543420 H 34.51139542 37.41531087 21.82917462 H 31.50630069 37.38450414 21.15198803 H 32.20534270 38.02419481 22.65052593 O 34.10354157 17.89976139 30.13952153 C 29.35566773 15.00217403 33.61242814 C 30.67551825 15.26266397 32.88539646 C 30.74639321 16.65964168 32.26019985 C 32.06148618 16.90123466 31.54366108 H 29.33121442 13.99558590 34.05038624 H 29.19992306 15.72330124 34.42759097 H 28.49945322 15.08791483 32.92811742 H 30.81934102 14.50294541 32.10002509 H 31.51470387 15.13328617 33.58807293 H 30.61411647 17.42564162 33.04080411 H 29.91735982 16.79243444 31.54706462 H 32.92245334 16.82323448 32.22425692 H 32.22341215 16.18354724 30.72571699 O 32.02547606 18.23950076 30.98901765 O 32.90823280 23.88219827 28.23318301 C 33.13137363 18.61632510 30.29726918 C 33.00811675 20.00083037 29.76067848 C 34.07861309 20.51360547 29.01652009 C 34.01727979 21.79871304 28.49003525 C 32.87889155 22.57215474 28.71213828 C 31.80311435 22.08482271 29.45459052 C 31.87336301 20.79650276 29.97517977 C 31.88976147 24.32866567 27.41608776 C 32.08611986 25.76164213 27.05821568 C 33.15030980 26.52860268 27.55599108 H 34.95410011 19.88537638 28.85958333 H 34.83944066 22.21338234 27.90883802 H 31.04252449 20.40130560 30.55559045 H 33.87368727 26.07575531 28.23017229 O 33.45664179 30.57123854 26.33783797 H 33.50457235 31.50414413 23.75611321 C 33.27548845 27.86218823 27.18666312 H 34.09430201 28.47407887 27.56187535 NAME = C24H22N4O2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C24H22N4O2/c29-21(27-19-11-3-7-17-9-5-15-25-23(17)19)13-1-2-14-22(30)28-20-12-4-8-18-10-6-16-26-24(18)20/h3-12,15-16H,1-2,13-14H2,(H,27,29)(H,28,30) # SMILES : O=C(Nc1cccc2c1nccc2)CCCCC(=O)Nc1cccc2c1nccc2 # Smarts: Unknown # Reference code: SOYVEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 8.63701309 17.60136709 19.02864658 C 5.90110465 14.75145241 18.63101157 H 6.05714014 13.86821768 19.25554577 C 4.78790654 14.81857129 17.76362696 H 4.08507045 13.98763477 17.71874905 C 4.61720356 15.94448612 16.98813739 H 3.76998509 16.03315876 16.30616563 C 5.55106830 17.00523353 17.07281159 C 5.45743324 18.19921042 16.31552006 H 4.62631396 18.32927454 15.62180593 C 7.62267447 17.87291264 18.11657582 C 6.64000616 16.83326145 17.98292829 C 10.65510474 17.70557367 20.38779032 H 10.19206529 16.80569604 20.81998584 H 11.53909690 17.36364131 19.82333709 H 8.51668410 16.68403385 19.46319669 O 9.94423007 19.48798546 18.92001199 C 6.41672099 19.17768210 16.46692099 H 6.34726845 20.09735688 15.88596410 C 7.50020647 19.03006338 17.35997662 H 8.24524100 19.81270541 17.46672373 C 9.72444743 18.37150864 19.38014689 C 11.09689441 18.67072122 21.49198493 H 11.47739878 19.58716611 21.01729052 H 10.21611418 18.97354992 22.08196118 H 13.03236662 17.76245029 21.82812354 O 13.30424540 17.24802036 24.99007891 C 16.83176013 17.55831885 27.44316250 H 16.90121246 16.63864418 28.02411960 C 15.74827575 17.70593696 26.55010547 H 15.00324092 16.92329517 26.44335878 C 13.52404172 18.36448703 24.52992575 C 12.15158654 18.06527932 22.41810016 H 11.77108243 17.14883438 22.89279495 N 16.45016415 21.01943289 25.16674245 N 14.61147200 19.13463140 24.88143181 C 17.34738068 21.98454581 25.27906745 H 17.19134649 22.86777975 24.65453180 C 18.46057858 21.91742692 26.14645244 H 19.16341471 22.74836337 26.19133052 C 18.63127961 20.79151330 26.92194418 H 19.47849748 20.70284088 27.60391674 C 17.69741449 19.73076621 26.83727012 C 17.79104816 18.53679027 27.59456327 H 18.62216756 18.40672611 28.28827733 C 15.62580666 18.86308844 25.79350748 C 16.60847663 19.90273844 25.92715329 C 12.59337672 19.03042832 23.52229315 H 13.05641601 19.93030496 23.09009556 H 11.70938565 19.37236201 24.08674725 H 14.73180150 20.05196419 24.44688101 NAME = C21H25NO4:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H25NO4/c1-12(23)26-18-9-8-17-16-6-4-13-10-14(25-3)5-7-15(13)20(16)22-19(24)11-21(17,18)2/h5,7,10,17-18H,4,6,8-9,11H2,1-3H3,(H,22,24)/t17-,18-,21-/m0/s1 # SMILES : COc1ccc2c(c1)CCC1=C2NC(=O)C[C@]2([C@H]1CC[C@@H]2OC(=O)C)C # Smarts: Unknown # Reference code: SUNWED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.67466391 36.79990618 31.17815620 H 23.72895383 37.23886830 31.50788307 H 25.12430524 36.20170147 31.97817853 H 24.47109804 36.12851017 30.33195159 O 36.97997933 36.72123832 26.42477914 O 28.64873630 37.88979184 26.41730125 O 26.89830996 37.46859173 30.75212852 N 30.77187978 38.15025401 27.17588997 C 33.37663827 37.11149842 26.49060307 C 34.65978604 36.76771161 26.08929592 C 35.75582206 37.10339207 26.89499566 C 35.54486365 37.78152840 28.10431077 C 34.25454194 38.13006769 28.50324747 C 34.00328655 38.89646331 29.77720893 C 32.68107872 38.48781438 30.42997052 C 31.54966539 38.53190950 29.43514718 C 31.80321453 38.18045001 28.14434924 C 33.14803831 37.80170528 27.69384299 C 29.46906493 37.69741557 27.31004005 C 29.16640396 36.88474674 28.55962896 C 29.19147668 37.65135248 29.90361348 C 30.14213179 38.88015127 29.81741421 C 29.82426334 39.68259850 31.08865471 C 28.29411760 39.48631301 31.26741639 C 27.88776232 38.39621924 30.24549766 C 29.58644968 36.66928394 31.01818032 C 38.12571569 37.04010600 27.20783802 C 25.60443067 37.89371739 30.71855317 H 30.96004591 38.57197797 26.26828832 H 32.53044572 36.81977153 25.86846019 H 34.83596566 36.22848170 25.15969386 H 36.38158500 38.04579012 28.74940741 H 33.95966225 39.97448043 29.53612418 H 34.84104871 38.76405288 30.47582484 H 32.46607987 39.15293775 31.27647523 H 32.77086229 37.47187089 30.85969066 H 29.92072526 36.08375730 28.60916893 H 28.19070182 36.40865570 28.40514778 H 29.74573683 39.47664894 28.97376316 H 30.10213998 40.73864249 30.98191236 H 30.36905699 39.29615907 31.96054009 H 27.72686483 40.40576202 31.08761532 H 28.04398065 39.14996721 32.28215918 H 27.46970635 38.85918588 29.34029233 H 28.89024810 35.82164583 31.04212585 H 29.57534662 37.12777188 32.01506298 H 30.59475963 36.27512270 30.83496305 H 38.08704775 36.55799453 28.19773892 H 38.23880146 38.12847024 27.33619278 H 38.98370345 36.65135679 26.65073308 NAME = C32H28O4:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C32H28O4/c1-17-5-7-19(3)23(13-17)29-31(25-15-21(33)9-11-27(25)35)30(24-14-18(2)6-8-20(24)4)32(29)26-16-22(34)10-12-28(26)36/h5-16,29-32H,1-4H3/t29-,30-,31-,32- # SMILES : O=C1C=CC(=O)C(=C1)[C@@H]1[C@H]([C@H]([C@@H]1c1cc(C)ccc1C)C1=CC(=O)C=CC1=O)c1cc(C)ccc1C # Smarts: Unknown # Reference code: SUQGAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.43938217 39.22501461 35.65293333 C 27.45235550 38.98109003 36.54482904 C 27.62997734 38.10321336 37.71326043 C 28.97169190 37.51878389 37.93564152 C 26.61712379 39.70727429 32.85886005 C 27.89240202 38.88155727 33.13849034 C 27.76455552 37.43111099 33.51578665 C 28.85312782 36.55067552 33.31105289 C 28.75196041 35.24912747 33.81677284 C 27.62873895 34.81385504 34.51766706 C 26.54383564 35.67070800 34.72146013 C 26.63379804 36.96517826 34.19578288 C 30.10145492 36.97033227 32.58088487 C 25.33634171 35.24895822 35.51452208 H 26.43839188 39.35929900 36.41087934 H 25.68384412 39.18785948 33.09956912 H 28.63864383 38.98656021 32.34536146 H 29.58249219 34.55920598 33.65797865 H 27.59600776 33.79561815 34.90832571 H 25.78965261 37.63791468 34.35447566 H 29.88111065 37.34101590 31.56842412 H 30.78816194 36.12195204 32.47679923 H 30.63904059 37.76992849 33.11236233 H 24.40269365 35.52501525 35.00556954 H 25.32423572 35.73910890 36.50037584 H 25.32435689 34.16516850 35.68242422 O 26.68560763 37.82908440 38.45715983 H 29.07944818 36.87116031 38.80626360 O 24.12775664 40.65894099 31.99996635 C 24.90339147 41.81710721 30.10104849 H 23.90108678 42.22600011 29.96874968 O 28.20147828 41.77095670 28.73552133 H 25.80764017 42.72887150 28.38638344 C 25.08317699 40.93335601 31.27170808 C 26.44765879 40.37498428 31.53969858 C 27.43470022 40.61892191 30.64782272 C 27.25709643 41.49681349 29.47939997 C 25.91538333 42.08123908 29.25700052 C 28.26989516 39.89271157 34.33376796 C 26.99460926 40.71841959 34.05414778 C 27.12243853 42.16887359 33.67687606 C 26.03385709 43.04929357 33.88162372 C 26.13501529 44.35085490 33.37593490 C 27.25823566 44.78615404 32.67505721 C 28.34314814 43.92931556 32.47124852 C 28.25319461 42.63483281 32.99689486 C 24.78552987 42.62960740 34.61177447 C 29.55063427 44.35109138 31.67818885 H 28.44866296 40.24071528 30.78178617 H 29.20316810 40.41213013 34.09304096 H 26.24836887 40.61339506 34.84727518 H 25.30447758 45.04076586 33.53474346 H 27.29096033 45.80440146 32.28442522 H 29.09734869 41.96210935 32.83819284 H 25.00587059 42.25890125 35.62422773 H 24.09881369 43.47797822 34.71587594 H 24.24795622 41.83001881 34.08027332 H 30.48427693 44.07483166 32.18702085 H 29.56262387 43.86112012 30.69223888 H 29.56272737 45.43490572 31.51049021 O 30.75927646 38.94105147 35.19263175 C 29.98367005 37.78290413 37.09157337 H 30.98597586 37.37400956 37.22385921 NAME = C22H19F3N4O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H19F3N4O2/c23-22(24,25)21-27-15-10-5-4-9-14(15)20(31)29(21)28-17-12-6-11-16(18(17)28)26-19(30)13-7-2-1-3-8-13/h1-5,7-10,16-18H,6,11-12H2,(H,26,30)/t16-,17+,18-,28-/m0/s1 # SMILES : O=C(c1ccccc1)N[C@H]1CCC[C@@H]2[C@H]1N2n1c(=O)c2ccccc2nc1C(F)(F)F # Smarts: Unknown # Reference code: SUTKOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 70.68253354 78.70585348 80.21310427 F 69.51734306 78.39860633 80.85161726 F 70.70169187 78.00621613 79.07200762 F 70.64170122 80.01927589 79.88865338 N 72.57934400 77.32121549 80.68770252 C 74.43043603 75.82371239 81.00000288 H 73.98731504 75.17171395 80.24872219 H 76.15921473 74.60331914 81.35203903 N 71.51737225 80.32130261 82.49879448 N 72.28382619 79.18540011 82.12896198 C 73.74950141 77.00950512 81.34014448 C 74.30964278 77.87999897 82.30300766 C 73.60429874 79.10180065 82.66402782 O 74.05043591 79.98880327 83.38705351 C 75.54313502 77.57191749 82.90190474 C 76.19481055 76.39683079 82.56422180 C 75.63471485 75.52217567 81.61331388 C 71.32181056 80.46494979 83.97362916 C 70.18491118 80.02890819 83.12469057 C 69.06090342 80.97639217 82.74526796 H 75.95765873 78.26561624 83.63195453 H 77.14553015 76.14796301 83.03429686 H 71.78793623 79.69826848 84.59397458 H 69.93551523 78.97002401 83.19414858 H 69.13422392 81.18739379 81.66961769 H 68.10393490 80.45822697 82.89574855 H 75.35030122 81.71691961 84.60586575 C 69.09227710 82.28950482 83.54345904 C 70.51257976 82.84331112 83.68558442 C 71.38060552 81.87716130 84.51171592 N 72.76461557 82.29973135 84.63281698 C 73.15331269 83.19115035 85.58828143 C 74.62993595 83.46509668 85.68399549 C 75.61626337 82.63268095 85.13401384 C 75.02017741 84.61204273 86.38787270 O 72.34044000 83.75318323 86.32992361 C 77.34598891 84.10383754 85.97320837 C 76.96625729 82.95213967 85.28168340 C 76.36806041 84.93342594 86.52722456 H 68.67294812 82.12136123 84.54914057 H 68.43902447 83.02792857 83.05890999 H 70.97451843 82.99424344 82.69828531 H 70.50543661 83.81210860 84.20014014 H 70.96082650 81.85282994 85.53250801 H 74.23951701 85.23550969 86.82193105 H 78.40187628 84.35145318 86.08412610 H 77.72520989 82.29476127 84.85703265 H 76.65854560 85.83231958 87.07130726 H 73.44362459 81.79910673 84.06468722 NAME = C9H16N2O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C9H16N2O2/c1-6(2)8-9(13)10(3)5-7(12)11(8)4/h6,8H,5H2,1-4H3/t8-/m0/s1 # SMILES : CN1CC(=O)N([C@H](C1=O)C(C)C)C # Smarts: Unknown # Reference code: SUTSOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.31558976 17.94752644 24.26256040 C 30.44753108 17.88031213 23.00225395 H 32.26063236 19.75933570 23.56519064 H 32.21316787 17.33501490 24.07428391 H 30.18373764 16.83652421 22.78340778 H 30.97579737 18.28601021 22.12868945 H 29.52057545 18.45522286 23.11758105 H 34.48166999 19.33469601 24.00602741 C 30.75318318 20.37495441 24.87765750 N 30.64270601 20.74302750 26.18579189 C 31.49818221 20.22094071 27.23599996 C 32.84467212 19.66992920 26.79469764 O 33.73801877 19.51923359 27.62740608 N 32.98441025 19.38947213 25.46874718 C 31.86593662 19.38755901 24.52307636 C 30.59752211 17.35774355 25.48039729 C 34.27249300 18.90338065 24.99388388 C 29.56509493 21.62738109 26.59709432 H 31.72777045 21.03012801 27.94361959 H 30.98264965 19.43587891 27.81868688 H 30.28752118 16.32467118 25.27463101 H 31.24309963 17.33067037 26.36852769 H 29.69010806 17.92837238 25.72674361 H 35.03986084 19.21126365 25.71022900 H 34.29907234 17.80604173 24.91392317 H 29.97075857 22.51278405 27.10793389 H 28.87887168 21.11025690 27.28553591 H 29.01729307 21.93549898 25.70191126 NAME = C23H37NO4Si:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C23H37NO4Si/c1-16(2)23(20(25)27-7)17(3)19(15-24(23)21(26)28-22(4,5)6)29(8,9)18-13-11-10-12-14-18/h10-14,16-17,19H,15H2,1-9H3/t17-,19-,23+/m0/s1 # SMILES : COC(=O)[C@]1(C(C)C)N(C[C@@H]([C@@H]1C)[Si](c1ccccc1)(C)C)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: SUTZIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.02344704 42.44386447 41.18418759 H 40.56031545 41.88967862 42.01093059 H 41.67615834 41.75916385 40.62863210 H 40.21149959 42.75281848 40.51206727 C 41.32960812 41.97116324 44.77463464 C 40.44010090 40.89137673 44.90369456 H 40.68091893 39.92952350 44.44772484 C 39.23853554 41.02080652 45.60389961 H 38.56431770 40.16796363 45.68901942 C 38.89933247 42.24042407 46.19059246 H 37.96036492 42.34462751 46.73452043 C 39.76840697 43.32768242 46.07653529 C 40.96764113 43.19003821 45.37762813 O 40.91953084 44.80411920 38.64509123 C 41.77489443 43.65965207 41.73800050 H 41.05717876 44.21738368 42.35023335 C 40.48420177 46.40082457 41.17610002 H 40.29018691 47.48229111 41.17169923 H 40.14961394 46.02326270 42.15376985 H 39.86727149 45.94921959 40.39332986 H 39.50980398 44.28416771 46.53185878 H 41.63117746 44.05475725 45.30134327 O 42.55522089 43.24708867 38.71476365 H 44.27393403 42.38539640 41.06525627 H 46.40098190 43.34261859 37.51885878 H 47.95418583 42.95190430 39.47965351 C 42.16395814 42.85134193 37.38875119 H 42.82547051 42.02124918 37.12482343 H 44.03124076 40.13979687 42.36653756 H 42.26959475 39.93969889 42.31095654 Si 42.95140594 41.84634298 43.81542139 C 43.11427641 40.17022643 42.97124401 H 43.19073094 39.37088155 43.72188899 C 44.39959945 42.06364598 45.00396433 H 44.41758070 41.25298015 45.74496761 H 44.32651910 43.01441317 45.54956509 H 45.35885336 42.05374201 44.46735998 N 43.80335460 44.41940166 40.70926320 O 44.28134675 45.74047645 38.89909633 O 45.88837042 44.42194785 39.90368559 C 42.34896479 44.65688269 40.64717833 C 43.01184827 43.31982094 42.60861381 C 44.17433638 43.33553248 41.62031734 H 45.13990595 43.54813099 42.09355277 C 44.63240593 44.93343927 39.75288215 C 46.97447814 44.83095858 38.99219779 C 46.64237439 44.41336579 37.55673450 H 47.51374294 44.58933653 36.91140506 H 45.79328743 44.98172106 37.16458895 C 47.23818936 46.33387936 39.11728485 H 47.41389063 46.60405535 40.16719687 H 46.39468921 46.91860802 38.73749368 H 48.13731297 46.59801222 38.54404196 C 48.16237006 44.02861457 39.52572055 H 48.37349513 44.29649774 40.56903654 H 49.05850967 44.23509290 38.92661134 C 41.84610549 44.28614921 39.23021602 H 42.29495724 43.68587240 36.68895908 C 41.98369115 46.15716923 40.94517450 H 42.27484469 46.70400887 40.03787199 C 42.78608132 46.74312704 42.11271794 H 42.57614688 47.81814280 42.19519802 H 43.86758854 46.62212836 41.98008425 H 43.17162868 44.18342261 43.27731574 H 42.50534173 46.28868919 43.07524266 NAME = C12H12N2O2S(3):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14) # SMILES : CCOC(=O)c1sc(nc1c1ccccc1)N # Smarts: Unknown # Reference code: XEGWAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.60174185 37.92084853 27.38662208 N 18.35273865 34.36091768 24.86951225 H 17.50044106 34.07491825 25.33929222 H 18.44313811 34.06939939 23.90480373 S 20.08583148 36.40200592 24.34989421 C 18.81771694 35.59569955 25.22986373 N 18.38776297 36.22229163 26.30443791 C 20.01399189 37.69904547 25.51962866 C 20.84197192 38.86149885 25.19828439 O 21.65451977 38.87125902 24.28242447 O 20.59309567 39.92893002 25.99610013 C 21.39197648 41.10991678 25.73997109 H 21.19865430 41.45339358 24.71357766 H 22.45577008 40.83933970 25.80207134 C 21.00025031 42.14416312 26.77396513 H 19.93481662 42.39533464 26.69701249 H 21.58323809 43.06206791 26.62117562 H 21.19129064 41.77846078 27.79091173 C 19.06587223 37.40027518 26.49449753 C 18.71617332 38.19384262 27.68952456 C 19.69728555 38.73805323 28.53098605 H 20.74938238 38.58375461 28.29865250 C 19.33387417 39.45712146 29.66708410 H 20.10759089 39.86650408 30.31693025 C 17.98584533 39.64556718 29.97954521 H 17.70324469 40.21164664 30.86714927 C 17.00234004 39.09391054 29.15606232 C 17.36415975 38.36452904 28.02538823 NAME = C11H10N2O2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H10N2O2/c1-13(15)7-9-6-5-8-3-2-4-10(14)11(8)12-9/h2-7,14H,1H3 # SMILES : CN([CH]c1ccc2c(n1)c(O)ccc2)[O] # Smarts: Unknown # Reference code: ACUZON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.33559096 49.33431945 38.56047353 H 45.47964059 49.80476465 38.07894127 C 46.16741823 48.69125275 39.77190087 H 45.16527048 48.10985151 41.21847685 H 48.01148727 43.95432748 45.55529280 N 47.03804680 47.46435177 41.58976319 C 48.05068164 46.86463228 42.23550954 C 49.37598087 46.85649552 41.70262027 H 50.15897406 46.35713370 42.26556499 C 49.62228161 47.47681495 40.49995451 H 50.63025753 47.47787923 40.08188105 C 48.57612388 48.11874052 39.79260824 C 48.71819853 48.78416057 38.55243753 H 49.69628573 48.82637815 38.07328865 C 47.61496231 49.37331696 37.96238051 H 47.72656757 49.88555786 37.00664824 C 47.28890093 48.07000798 40.41113777 O 49.68447255 45.37754707 44.19688540 N 48.43901739 45.59332142 44.32917154 C 47.65890965 46.25287258 43.48242878 H 46.61383094 46.33794145 43.76335642 C 47.83822238 45.03574476 45.56522209 H 48.36947958 45.47626083 46.41568725 H 46.76845445 45.25708630 45.61887894 NAME = C13H10FN3OS2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H10FN3OS2/c1-2-19-13-11(17-7-15-6-16-17)12(18)9-4-3-8(14)5-10(9)20-13/h3-7H,2H2,1H3 # SMILES : CCSc1sc2cc(F)ccc2c(=O)c1N1[CH]N=C[N]1 # Smarts: Unknown # Reference code: SUYQOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 40.46770950 28.04207181 27.13839800 N 39.52538230 28.39150540 25.17715998 C 40.78779730 28.18183894 29.51440832 C 39.72326462 27.49885960 26.13286404 H 39.37557315 26.47395246 26.14753305 C 40.18907792 29.48837409 25.64401256 H 40.24742132 30.42688431 25.10211394 C 38.66015143 31.25578398 31.32398588 H 38.32870225 31.43686134 32.35478568 H 37.76876649 31.17692554 30.68858652 H 39.23684045 32.13128918 30.99776257 C 39.49882348 29.98101041 31.27109638 H 38.91449083 29.10543271 31.58208749 H 40.37802338 30.07152515 31.92216806 C 42.62051907 24.19111301 29.29630450 H 42.61471928 23.75676713 28.29746878 F 43.65661249 23.47541476 32.68745356 C 42.58167747 25.38059532 31.82634306 C 43.13187101 24.12790422 31.62655700 C 43.16544329 23.51254005 30.37267289 H 43.61096764 22.52528324 30.26625611 O 41.49148798 25.51521094 27.14428855 N 40.77883989 29.33630602 26.82243049 C 42.04957490 25.46970262 29.44003956 C 41.49275532 26.11337082 28.22779080 C 40.92570979 27.46150838 28.34567297 S 41.38520328 27.63654702 31.05006133 C 42.04160213 26.05417413 30.71814865 H 42.57723712 25.82147797 32.82227660 NAME = C32H30N2O3:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C32H30N2O3/c1-20-8-12-22(13-9-20)16-24-17-34-19-30(28(24)35)27(23-14-10-21(2)11-15-23)18-33(3)31(30)29(36)25-6-4-5-7-26(25)32(31,34)37/h4-16,27,37H,17-19H2,1-3H3/b24-16+/t27-,30+,31-,32-/m1/s1 # SMILES : Cc1ccc(cc1)/C=C/1\CN2C[C@@]3(C1=O)[C@H](CN([C@]13[C@]2(O)c2ccccc2C1=O)C)c1ccc(cc1)C # Smarts: Unknown # Reference code: SUZSUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.14476224 31.21887708 30.61355567 H 26.30378455 30.30208596 30.04956242 C 24.87311873 31.49697793 31.10071190 H 24.05603050 30.80772288 30.88020985 C 24.61883537 32.63853187 31.87604087 C 25.69966360 33.47895502 32.17333554 H 25.53644165 34.36560062 32.78819201 C 26.97612843 33.20190932 31.69753392 H 27.80075082 33.87643526 31.93162750 C 27.22691081 32.08281243 30.87899687 C 28.02860910 30.83801672 28.07567454 H 27.00112701 31.18946536 28.22678520 H 28.00491504 29.74224931 28.19342595 C 25.83276134 33.13335718 26.74340626 H 25.45301191 32.43515704 25.99830087 C 27.20356549 33.28266305 26.93975376 C 28.32900973 32.53116487 26.26806690 C 23.23669003 32.92603867 32.39565001 H 23.17243829 33.92850185 32.83586969 H 22.48553224 32.85529972 31.59662042 H 22.94699713 32.20250668 33.17240967 H 29.16416837 32.94418033 24.60763719 O 28.27061859 32.60897362 24.86426350 C 27.68920256 34.19198554 27.88821057 C 26.82031123 34.94848428 28.67961368 H 27.22119244 35.64054790 29.41974033 C 25.45071398 34.78268728 28.49998112 H 24.74794625 35.34637458 29.11298304 C 24.96359007 33.88929781 27.53324473 H 23.88667795 33.77987710 27.40294573 H 29.01325670 35.28556125 25.16932831 H 33.14280682 30.08735280 22.87614103 O 31.30592659 31.64976922 29.53536855 C 28.56672246 31.93913022 30.32971466 H 29.35974205 32.42799538 30.90320881 C 28.95215144 31.43564071 29.12984118 C 30.37493733 31.68085995 28.74338982 C 30.54723606 31.99643078 27.25532484 C 29.83871853 30.81246813 26.51289827 H 30.09907439 29.82718823 26.92019577 H 30.10132776 30.81141038 25.44868476 C 32.61647615 31.18065670 24.65261198 H 32.08202408 31.94642831 24.08769122 C 33.21342808 30.12422472 23.96480404 C 33.89550357 29.10739329 24.64421834 C 33.95486634 29.18664892 26.04226974 H 34.47790893 28.40907376 26.60226658 C 33.36104290 30.24225974 26.73104084 H 33.41599684 30.28120653 27.82038692 C 32.68074014 31.25993897 26.04897741 C 31.99926778 32.35367588 26.84364301 H 32.56221157 32.48287408 27.77759397 C 29.65282595 33.19726420 26.81810096 C 34.56545723 27.98317250 23.89923232 H 35.63884706 28.18448709 23.76067442 H 34.48263276 27.03322582 24.44377270 H 34.12761998 27.84369602 22.90268891 O 29.89828647 34.84846057 28.63307295 N 30.44613248 33.85359416 25.76719692 C 31.86372500 33.71693543 26.14351406 H 32.49518216 33.80799477 25.24867077 H 32.15387085 34.52411424 26.84059229 C 29.16766417 34.17328503 27.92371311 C 30.08156172 35.22787394 25.41193212 H 30.64793784 35.51778515 24.51726522 H 30.30673346 35.95215444 26.21513845 NAME = C29H19NO3:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C29H19NO3/c31-25-23-17-8-7-15-21(23)22-16-9-10-18-24(22)28(25)27-29(33-28,20-13-5-2-6-14-20)32-26(30-27)19-11-3-1-4-12-19/h1-18,27H/t27-,28-,29+/m0/s1 # SMILES : O=C1c2ccccc2c2c([C@@]31O[C@@]1([C@H]3N=C(O1)c1ccccc1)c1ccccc1)cccc2 # Smarts: Unknown # Reference code: TADNES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.60831612 31.83460081 21.33370672 C 24.66665248 30.48291562 20.95848249 C 24.64586716 30.13450312 19.61249444 C 24.56832353 31.12746980 18.63036544 C 24.51287093 32.47235269 19.00026955 C 24.53366829 32.82946228 20.34750214 H 24.73187770 29.72669416 21.73909470 H 24.69246560 29.08460962 19.32406049 H 24.55335993 30.85117855 17.57603300 H 24.45451941 33.24723082 18.23627410 H 24.49477824 33.87590509 20.64432945 O 24.63871944 33.52850663 23.04673805 C 24.70199829 33.63292769 24.50029180 C 23.67998231 34.61215663 24.98689692 C 22.46615133 34.76919365 24.30448203 C 21.49513902 35.63995792 24.79614395 C 21.72808866 36.35949452 25.97010489 C 22.93575925 36.20114488 26.65192974 C 23.91009458 35.32852190 26.16773902 H 24.12017083 31.78803610 25.74073046 H 22.28904403 34.21700384 23.38277710 H 20.55484151 35.76002827 24.25806147 H 20.96880995 37.04211112 26.35199498 H 23.12292380 36.75963039 27.56904319 H 24.84872834 35.18482512 26.70018606 C 26.31635839 30.58599977 28.61384727 C 26.55391024 29.28398585 29.03718008 C 27.18958087 28.38849844 28.17026416 C 27.59716169 28.79547521 26.90288960 C 27.37097810 30.10712869 26.45564968 H 26.23717606 28.95984784 30.02788145 H 27.36843676 27.36050646 28.48593007 H 28.09029276 28.07639386 26.25067454 H 29.26743732 29.00071358 24.80484239 C 28.84219649 31.65895876 22.73825364 H 29.22575029 32.07536384 21.80727073 O 26.02838279 33.89034181 24.95301082 O 26.12157163 33.28652931 27.66342957 N 24.66022640 31.34770694 23.73527790 C 24.76500539 32.13675866 24.92760188 C 26.25653561 32.51923501 25.38015382 C 26.37600869 32.37407033 26.89231161 C 26.69999031 30.99410223 27.33063496 C 27.86039873 30.60386871 25.15683269 C 28.84813686 29.93042415 24.42285257 C 29.33014764 30.44524034 23.22192053 C 27.86185962 32.34494773 23.45378237 C 27.36427090 31.82417836 24.64934853 H 25.81792682 31.31200010 29.25589312 H 30.09995488 29.90415138 22.67222855 H 27.47732226 33.29743370 23.09448121 NAME = C20H29NO2S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H29NO2S/c1-2-20-12-6-7-14-21-15-18(17(19(20)21)11-8-13-20)24(22,23)16-9-4-3-5-10-16/h3-5,9-10,17-19H,2,6-8,11-15H2,1H3/t17-,18+,19+,20-/m1/s1 # SMILES : CC[C@]12CCC[C@H]3[C@@H]2N(CCCC1)C[C@@H]3S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: TAFLAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.95829694 28.46440688 33.68169263 C 16.16400619 28.88159894 34.80942173 H 15.49774030 28.49632349 34.03770574 C 15.63039294 29.40400873 35.99068324 H 14.55104804 29.43169588 36.13811377 C 16.47743204 29.90192601 36.97971328 H 16.07806927 30.33580841 37.89571620 S 18.95525232 30.47227803 38.05725238 N 20.45661864 27.26949841 39.67290099 O 20.27590117 30.66106560 37.46961238 C 19.55608918 27.77778844 38.63837648 H 18.76033485 27.05320767 38.41955257 H 20.09785162 27.98362024 37.68977391 C 19.01338404 29.08880104 39.23262456 H 17.97442671 28.99552124 39.57536800 C 19.96439231 29.41739412 40.41147625 H 20.27936543 30.46869240 40.37885662 C 19.26328926 29.13342111 41.75092316 H 18.50612879 29.91237602 41.92628335 H 18.72594131 28.17546366 41.66953757 C 20.24086982 29.04241297 42.92401171 H 20.68490807 30.03031551 43.12524607 H 19.69379834 28.76442313 43.83700299 C 21.33507053 28.00830230 42.63899151 H 20.86001972 27.02145638 42.53378472 H 22.02356531 27.92876996 43.49352792 C 22.12891063 28.32447892 41.35626790 C 23.22137431 27.26649218 41.06437629 H 23.60201367 27.46268194 40.04777755 H 24.07453419 27.46395127 41.73081610 C 22.89483777 25.77440365 41.20491277 H 22.74944799 25.52606077 42.26655923 H 23.80229007 25.22976077 40.90266923 C 21.69408361 25.24266813 40.39364193 H 21.93760224 24.24244861 40.00534349 H 20.81983401 25.11432915 41.04812278 C 21.23345782 26.11730359 39.22821635 H 22.08608719 26.41513112 38.57790892 H 20.56608543 25.51440475 38.59459248 C 21.16246616 28.47228075 40.15078689 H 21.76528136 28.90290365 39.31783321 C 17.85892029 29.86544332 36.77285427 C 18.40303942 29.35248120 35.59416901 H 19.48292523 29.36157181 35.45494413 C 22.87086714 29.69568025 41.46735728 H 23.51668197 29.78751478 40.57941566 H 22.14953423 30.52005412 41.38319408 C 23.70888181 29.92745040 42.72651379 H 23.08904926 29.99045604 43.63112371 H 24.25648656 30.87571986 42.64326142 H 24.45508140 29.13860931 42.89313505 O 18.29072692 31.57720085 38.73629288 NAME = C15H10Br2O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C15H10Br2O/c1-2-15(18,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h1,3-10,18H # SMILES : C#CC(c1ccc(cc1)Br)(c1ccc(cc1)Br)O # Smarts: Unknown # Reference code: XEHLIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.96191582 14.54311528 20.42429324 C 15.08148895 15.38174296 20.45121895 C 15.75733688 15.70591221 19.27846397 C 14.19326190 14.34234914 18.01997037 C 13.52183248 14.02880881 19.20434849 C 15.30457960 15.17849280 18.06860056 H 12.64962318 13.38001623 19.17748144 H 13.84950413 13.93805446 17.06976910 O 12.20412276 13.25280183 21.41635478 C 13.24390408 14.19976045 21.73858341 C 12.63244188 15.42335105 22.27966358 C 14.54386841 14.12692580 23.96098009 C 12.08847019 16.41799203 22.70298639 C 14.23382165 13.55869673 22.72484836 C 14.84311302 12.35045731 22.35893653 H 14.07711614 15.06652057 24.25518525 H 15.43683914 15.78729098 21.39891056 H 14.61058129 11.90008276 21.39421542 H 11.74027580 13.05738436 22.24671355 H 11.60623040 17.30107565 23.06603776 H 16.62825639 16.35779509 19.30400837 Br 17.26773441 11.44564895 25.61755611 C 16.03541250 12.30484447 24.44479025 C 15.74048246 11.71736671 23.21257040 C 15.44606234 13.50525056 24.82844283 H 16.21103133 10.77938571 22.92413782 H 15.68347941 13.95313452 25.79147173 NAME = C23H33NO4:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C23H33NO4/c1-14-6-11-19-15(2)20(16-7-9-17(10-8-16)24(4)5)25-21-23(19)18(14)12-13-22(3,26-21)27-28-23/h7-10,14-15,18-21H,6,11-13H2,1-5H3/t14-,15-,18+,19+,20+,21-,22-,23-/m1/s1 # SMILES : C[C@H]1[C@H](O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)C)C)c1ccc(cc1)N(C)C # Smarts: Unknown # Reference code: TAFXII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.18467044 29.50266712 36.25072605 C 37.76185277 28.45792375 38.46651005 H 37.81521854 27.78793870 39.33132069 H 37.15283325 27.95723289 37.70076513 H 37.23207781 29.37969789 38.77587575 H 37.85432299 36.70624587 32.25801750 O 39.15028987 33.29461855 30.67339827 O 38.55259700 34.18160066 31.68771885 O 40.56251337 34.80729223 32.66747764 O 40.99451783 32.58023471 33.25949960 C 40.58528051 33.08275141 30.87100451 C 41.10833110 33.54860409 32.25359739 H 42.19225049 33.71826847 32.17042088 C 39.43528513 35.26763686 31.90898426 H 39.05420736 35.80062256 29.85979278 C 41.19871862 35.39952652 30.00289848 H 42.01038807 35.68456909 30.69142872 H 41.39436037 35.93934139 29.06631701 C 42.73804118 33.43253924 29.47417851 H 43.34988940 33.75390630 30.33767485 C 42.84054388 31.90607148 29.38179721 H 43.89773495 31.62094576 29.26745458 H 42.32997368 31.56514456 28.46343614 C 42.23361539 31.19304328 30.58872459 H 42.79302913 31.44470355 31.50331711 H 42.33337754 30.10776486 30.45874093 C 39.96633317 30.81909945 31.88232149 H 38.93722882 30.69247363 31.51563622 C 39.83355389 31.73121875 33.14701861 H 38.95123330 32.37245648 33.00887397 C 41.28178264 33.88369173 29.73878595 H 40.69147329 33.65189004 28.83472716 C 40.74753544 31.55686459 30.74535236 H 40.25937795 31.28278706 29.79376108 H 38.22227361 35.64051803 33.64973516 C 43.32759897 34.09264329 28.22244952 H 43.40060896 35.18327943 28.31669619 H 42.71265463 33.87188074 27.33672548 H 44.33970395 33.71219247 28.02620674 C 40.51687879 29.41913157 32.16792310 H 40.57996811 28.82897121 31.24245551 H 39.85834962 28.88047860 32.85955167 H 41.51608019 29.44268765 32.62287170 C 39.66215714 30.98778218 34.44415007 C 38.39369165 30.54518906 34.83136928 C 38.19627782 29.80850660 35.99494418 C 39.28228566 29.47704880 36.83718839 C 40.55666389 29.95938898 36.46065296 H 41.42406534 29.77067792 37.08886345 C 40.73491156 30.68675472 35.28809454 H 41.73045306 31.04637796 35.03126435 N 39.10523976 28.70716674 37.98159739 C 40.18230763 28.61756152 38.94829105 H 39.88634171 27.92813164 39.74623023 H 40.43558715 29.59169951 39.40947158 H 41.09406845 28.21325742 38.48673558 C 39.87716069 35.92129412 30.57807372 H 39.99080881 36.99999945 30.75740548 C 38.65423956 36.20527472 32.81570061 H 39.34194259 36.95689892 33.22071558 NAME = C31H25N5O6S2:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C31H25N5O6S2/c37-30(33-24-16-7-9-20-28(24)43(39,40)35-22-12-3-1-4-13-22)26-18-11-19-27(32-26)31(38)34-25-17-8-10-21-29(25)44(41,42)36-23-14-5-2-6-15-23/h1-21,35-36H,(H,33,37)(H,34,38) # SMILES : O=C(c1cccc(n1)C(=O)Nc1ccccc1S(=O)(=O)Nc1ccccc1)Nc1ccccc1S(=O)(=O)Nc1ccccc1 # Smarts: Unknown # Reference code: TANCUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 135, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.81713869 34.14024521 30.74226934 N 48.27699523 32.83519115 31.97857895 H 49.85874252 39.56510018 33.17503354 H 48.41734747 38.21271489 31.65518472 C 49.22521500 34.12862973 35.33221261 C 47.98278361 34.50066070 35.83801401 H 47.90893362 34.91565029 36.84196488 C 46.84270869 34.35304601 35.04622076 H 45.86903063 34.65334215 35.43221965 C 46.92712459 33.81231157 33.76603759 H 46.03755436 33.68818826 33.15413974 C 48.16478281 33.41048592 33.25062645 C 47.61942955 33.21526149 30.83588544 O 50.78797762 28.86228083 28.24489287 H 49.36519079 30.30275057 26.72855535 C 49.29295490 30.62217033 28.85252233 S 49.45273078 28.70731844 33.52332638 O 48.63285074 29.60218662 32.71466134 O 48.84238939 27.85047864 34.51233471 N 48.85322138 31.34907510 29.88478716 N 50.15572336 29.08029903 30.47326230 H 49.52475957 29.64046464 31.05810698 N 50.51439422 29.73360464 34.29665846 H 50.74621395 30.52199806 33.67733151 C 50.17256828 29.42763867 29.14628688 C 50.74874324 27.98286256 31.09690971 C 51.63647274 27.13280638 30.41071003 H 51.85878079 27.35458372 29.37162713 C 52.20090975 26.03132825 31.04461429 H 52.88645754 25.39605751 30.48395567 C 51.89351070 25.73017552 32.37123684 H 52.32751489 24.86109697 32.86300479 C 51.01708655 26.55557214 33.06716697 H 50.75034007 26.33483710 34.09795871 C 50.45095104 27.67869626 32.45324515 C 51.59723294 29.28548262 35.09955423 C 52.88343102 29.76642188 34.81833420 H 53.03116965 30.44604705 33.97896368 C 53.96022212 29.38265693 35.61472562 H 54.95466673 29.76891215 35.39193108 C 53.77072394 28.50110663 36.68031483 H 54.61533267 28.19467849 37.29653792 C 52.48813127 28.02237756 36.95548350 H 52.32730137 27.34392531 37.79338425 C 51.39799151 28.41919984 36.18290138 H 50.39434544 28.06731216 36.41160214 C 47.64162004 32.75424748 28.35809267 C 48.11400225 32.00138648 27.28357280 H 47.82370323 32.25465932 26.26417297 C 48.96053678 30.92221380 27.52648502 S 50.94653583 33.35149159 33.36568784 O 51.01704913 32.07990588 32.64673194 O 51.91373868 33.65090629 34.39359661 N 51.08244642 34.49973401 32.14562606 H 50.62787288 34.13498180 31.30757115 H 48.93103861 32.05669957 31.85328240 C 51.56827038 36.61712153 33.27727646 H 52.45361825 36.15983956 33.71441027 C 51.23477621 37.94287929 33.54941331 H 51.87056752 38.52854806 34.21298297 C 50.10793449 38.52538764 32.96541512 C 49.30290195 37.77071522 32.11073275 C 49.61275140 36.43683369 31.85036537 H 48.95897134 35.83995887 31.21325977 C 50.75093656 35.86274347 32.42881274 C 49.31799003 33.59227983 34.04661604 H 50.13624960 34.26171826 35.91163524 C 48.05183076 32.39417598 29.64395125 NAME = C20H32O4S4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C20H32O4S4/c1-23-19(21)17-15-25-11-7-4-6-10-14-28-18(20(22)24-2)16-26-12-8-3-5-9-13-27-17/h15-16H,3-14H2,1-2H3/b17-15-,18-16- # SMILES : COC(=O)/C/1=C/SCCCCCCS/C(=C\SCCCCCCS1)/C(=O)OC # Smarts: Unknown # Reference code: TANHUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.29753774 43.35188489 35.90463089 C 36.09306994 42.61801494 36.84533350 H 35.78172491 41.55947346 36.80132555 H 36.63937345 42.73404743 37.79577211 C 37.03139354 42.91348477 35.67175658 H 37.55094710 43.87066304 35.83358093 H 36.43574142 43.03759915 34.75064487 H 37.52176095 40.85576934 35.24718079 C 33.86160199 43.13199577 37.98723540 H 33.74866279 42.04174033 38.07413248 H 35.09511164 44.55363449 36.91628382 H 32.86084657 43.54624559 37.81060683 S 34.63805848 45.68396662 42.17200340 S 34.37652906 43.67818163 39.66086335 O 32.63738597 47.83872522 39.43615013 O 33.12804552 48.22133524 41.61820817 C 36.82697832 47.25714513 41.26526034 H 36.25042144 47.42902027 40.34183275 C 35.86175498 47.02492816 42.42503048 H 35.30936094 47.93988679 42.66941702 H 36.39698948 46.70373704 43.33127506 C 33.83075262 46.16712554 40.67856421 C 33.71228006 45.26865180 39.66413596 H 33.10589732 45.55374728 38.80088678 C 33.13856777 47.46620065 40.48545880 C 32.47613858 49.49711239 41.48449732 H 32.96287936 50.10355112 40.71011795 H 31.41958470 49.36674590 41.21913995 H 32.56862423 49.97468455 42.46413424 S 40.24523265 43.37363391 34.54065980 S 40.50676272 45.37941844 37.05179998 O 42.24589918 41.21887197 37.27651680 O 41.75524500 40.83626432 35.09445538 C 38.05631249 41.80045505 35.44740221 H 38.63286940 41.62857803 36.37082940 C 39.02153596 42.03267235 34.28763238 H 39.57393008 41.11771383 34.04324572 H 38.48630149 42.35386362 33.38138779 C 41.05253886 42.89047532 36.03409906 C 41.17100219 43.78894332 37.04853136 H 41.77739672 43.50385482 37.91177363 C 41.74471852 41.59139564 36.22720799 C 42.40715057 39.56048630 35.22816751 H 41.92040609 38.95404655 36.00254404 H 43.46370345 39.69085210 35.49352978 H 42.31466921 39.08291445 34.24853013 H 39.78818069 44.50396673 39.79638127 H 42.02244472 45.51135428 38.90205602 C 40.05049561 45.57236461 39.85231477 H 40.58575489 45.70571766 40.80803233 C 38.79022181 46.43958597 39.86733014 H 39.10156631 47.49812765 39.91133720 H 38.24391800 46.32355251 38.91689184 C 37.85189874 46.14411648 41.04090757 H 37.33234653 45.18693727 40.87908459 H 38.44755111 46.02000426 41.96201943 H 37.36152852 48.20183182 41.46548069 C 41.02168974 45.92560505 38.72542774 H 41.13462981 47.01586037 38.63853065 NAME = C24H29FO4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C24H29FO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15-,16-,17+,18+,22-,23+,24-/m0/s1 # SMILES : CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2C=C(C2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3)F)C(=O)C # Smarts: Unknown # Reference code: TAPRUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.14039374 28.52766859 20.34051054 C 18.30915091 29.27903491 21.31700308 C 19.20685342 29.04281941 18.90402252 O 17.46796701 28.72017889 22.02068913 H 21.21442466 28.49931446 19.61660031 H 19.13516986 27.44876080 20.48530122 H 19.23825500 28.29251806 18.11643665 C 18.54146377 30.72781011 21.38978325 C 19.66143558 31.32660072 20.90968312 C 19.83084160 32.76306262 21.00145061 C 20.80638850 33.47389123 20.41614932 C 21.83846586 32.84696585 19.53488059 C 21.48534187 31.37662930 19.17633296 C 20.84908991 30.54532093 20.34741597 C 22.64763470 30.69154719 18.41724201 C 24.06886630 30.90900054 18.97093991 C 24.35611076 32.39994347 19.19125943 C 23.25661443 32.98620445 20.11536266 C 23.78173735 34.37837134 20.48417840 C 21.78756705 30.24239081 21.54388230 F 18.88923794 33.41989622 21.73589519 H 17.77079155 31.31494392 21.88716467 H 20.82216500 34.55442909 20.56328379 H 21.82263327 33.41900330 18.58860309 H 20.65964968 31.44615118 18.44933897 H 22.45675344 29.61366925 18.33474162 H 22.61917768 31.06026282 17.38110801 H 24.20065856 30.37322795 19.91833793 H 23.29134123 32.38440987 21.03407300 H 23.35428069 34.74511542 21.42537927 H 23.52748149 35.11727165 19.70954464 H 23.49564778 33.10268214 17.30104988 H 22.69582332 29.72391115 21.21229597 H 22.08404409 31.14897156 22.08270316 H 21.26686008 29.58832945 22.25500080 H 18.61047806 29.92457025 18.67191103 C 25.31585923 34.18024648 20.58396886 C 25.62392102 32.75925027 20.05786000 C 24.45134265 33.12977420 17.83634692 C 26.93966082 32.65918144 19.25519395 C 27.55192466 31.28932821 19.03124509 C 26.66024494 31.80972537 22.02471236 C 26.44642627 30.81022072 23.13116315 O 25.60962536 31.79656817 21.16301248 O 27.40895985 33.64596290 18.71959168 O 27.63702623 32.51842971 21.89041405 H 24.78649421 30.47297957 18.25949944 H 25.68434564 34.27830269 21.61038710 H 25.87739892 34.90314511 19.98198294 H 24.74459145 34.18056061 17.93576953 H 25.19689667 32.64872590 17.18987242 H 27.52707390 31.08080099 17.95272801 H 27.04511850 30.47942505 19.56465465 H 28.60496813 31.32636926 19.33481372 H 26.55257119 29.79310044 22.72863054 H 27.19448409 30.96447354 23.91288324 H 25.43474069 30.89438517 23.54551170 NAME = C26H20BrN3O:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C26H20BrN3O/c1-16-3-5-18(6-4-16)24-25(29)23(17-7-11-20(27)12-8-17)22(15-28)30-26(24)19-9-13-21(31-2)14-10-19/h3-14H,1-2H3,(H2,29,30) # SMILES : N#Cc1nc(c2ccc(cc2)OC)c(c(c1c1ccc(cc1)Br)N)c1ccc(cc1)C # Smarts: Unknown # Reference code: TAQCIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.10412430 32.44713393 10.13066386 H 31.83263887 33.20785014 10.45378275 H 31.41030840 32.04202062 9.16121940 H 30.11035736 32.91227738 10.03271152 N 28.91868402 30.87395444 16.91173597 N 27.13641425 28.81285565 18.96364743 N 29.94739751 33.97270220 19.52788248 H 30.66564425 34.62958954 19.25036500 H 29.77530379 33.85027088 20.51731812 C 27.75633347 29.73328125 18.61256877 C 28.52652968 30.87711863 18.19246440 C 28.81838752 31.88090924 19.12587500 C 29.62070901 32.95636842 18.67288957 C 30.06377058 32.96463665 17.32564866 C 29.66151570 31.90949718 16.47707112 C 28.34205821 31.81504376 20.52969640 C 29.23786407 31.54783231 21.57742802 H 30.28925676 31.36461937 21.35209511 C 28.80078133 31.48282243 22.89994322 C 27.44994273 31.68733483 23.17683671 C 26.53657540 31.94831593 22.15700253 H 25.48319986 32.09676142 22.38615630 C 26.98923428 32.01346496 20.84046301 H 26.27915207 32.21336376 20.03842147 C 30.98761989 34.04351166 16.88537256 C 32.31589820 33.74679600 16.54022332 H 32.65865375 32.71324534 16.58792029 C 33.18404331 34.74814316 16.11775283 C 30.56909290 35.38035070 16.80691980 H 29.53830150 35.63514202 17.05705990 C 30.03915880 31.83231782 15.04402295 C 30.35027055 30.57586912 14.49135996 H 30.30872248 29.69798069 15.13413604 C 30.69821243 30.44310643 13.15712187 H 30.95114416 29.47154202 12.73433922 C 30.72281467 31.56953236 12.32030110 C 30.38831488 32.82485034 12.84407975 H 30.37550809 33.71240777 12.21548678 C 30.05727316 32.94430542 14.19374811 H 29.79212761 33.92828042 14.57513936 Br 26.84231105 31.60274863 24.98028822 H 29.50062535 31.26314627 23.70389856 C 32.76615688 36.08440291 16.02624073 C 31.44437591 36.37973808 16.37997195 H 31.08826292 37.40908134 16.31269528 C 33.71525782 37.16098129 15.57241225 H 33.19635330 38.11406913 15.41368348 H 34.50666195 37.33197127 16.31721606 H 34.21357519 36.88483965 14.63280560 H 34.20880260 34.48701227 15.84779879 NAME = C23H22Cl2O4:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H22Cl2O4/c1-26-19-12-21(28-3)17(24)10-15(19)23(14-8-6-5-7-9-14)16-11-18(25)22(29-4)13-20(16)27-2/h5-13,23H,1-4H3 # SMILES : COc1cc(OC)c(cc1C(c1cc(Cl)c(cc1OC)OC)c1ccccc1)Cl # Smarts: Unknown # Reference code: TARZIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.33106983 23.04006864 17.61621231 H 25.33671813 23.04965926 16.52596323 C 24.32915309 22.35948464 19.70116804 H 23.54487413 21.83667607 20.24927479 C 25.22752966 27.92519553 20.37827897 H 25.70808431 28.79121978 20.86226898 H 24.32179926 27.66007282 20.93263721 H 24.95446839 28.18907071 19.34389788 C 24.32479533 22.36215650 18.30411293 H 23.53965494 21.84077913 17.75660100 Cl 31.28199215 26.67835221 17.70777031 Cl 30.10663177 19.90209180 19.80986070 O 31.61882396 20.82613318 22.11210569 C 27.45160050 24.39841429 20.51729639 H 26.97636270 24.77136831 21.43720994 C 28.54287024 23.43221939 20.95335174 C 29.24608840 25.61916840 19.16046025 H 29.85410146 24.71580874 19.17475301 C 27.25980637 26.81219923 19.77158335 C 28.01189207 25.62280034 19.80698876 O 29.51387077 28.98339826 17.79511120 C 29.82747647 21.37983628 20.67963863 C 29.35357935 23.75189636 22.06026580 C 27.73567745 27.94819339 19.10774170 H 27.14305727 28.85757308 19.09183549 C 26.33524433 23.71056145 18.31829464 H 27.11401626 24.24437553 17.77338060 C 25.33432973 23.02777138 20.39771089 H 25.33667631 23.02121321 21.48916231 C 30.63565044 21.70599426 21.77982694 C 29.73362940 26.74016014 18.49516382 C 28.80325771 22.23580953 20.28638021 H 28.18925509 21.95490800 19.43239286 C 26.35134632 23.70960219 19.71719865 C 28.97923946 27.92297431 18.46093085 O 29.06310663 24.93199701 22.68757711 C 30.38659495 22.90148769 22.46838635 H 31.00192720 23.16401734 23.32320397 C 32.45386174 21.14285912 23.21942894 H 33.00787721 22.08081061 23.05425204 H 33.16377649 20.31389980 23.29902177 H 31.87648689 21.21717907 24.15503551 C 29.88009844 25.33669406 23.77728726 H 29.82590940 24.62274108 24.61529319 H 29.48340570 26.30346841 24.10279336 H 30.93063644 25.46133767 23.46946659 C 28.76188169 30.18967384 17.74622566 H 27.79421549 30.04455818 17.23953132 H 29.36978644 30.89229784 17.16799153 H 28.58987610 30.60227245 18.75346772 NAME = C25H40O4:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C25H40O4/c1-16(2)20-12-10-18(5)14-22(20)28-24(26)8-7-9-25(27)29-23-15-19(6)11-13-21(23)17(3)4/h8-9,16-23H,10-15H2,1-6H3/t7-,18+,19+,20-,21-,22+,23+/m0/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C=C=CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C # Smarts: Unknown # Reference code: TASKON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.49187164 42.51976041 44.21647679 C 27.09167923 41.38090017 45.03706607 C 25.56653456 41.39764277 45.17418422 C 25.12991683 40.11849521 45.91169286 C 25.62961772 38.84805040 45.21755983 C 27.15584499 38.83985279 45.05677063 C 27.60929774 40.12218698 44.34547983 C 25.02895750 42.71558688 45.79089624 C 25.47710661 42.96285746 47.23790594 C 23.50293190 42.81184216 45.66611475 C 27.65396744 37.59253344 44.32491844 C 28.23126523 43.28835638 40.21650398 C 27.82331835 44.28241412 41.24770720 H 27.57125666 41.49523260 46.01933202 H 25.15823560 41.34402096 44.14765426 H 24.03408597 40.09334823 45.99021374 H 25.51219577 40.13793040 46.94555345 H 25.30875999 37.95924176 45.78237325 H 25.16396533 38.76541872 44.21954926 H 27.59804445 38.84172908 46.07000633 H 28.70798367 40.16540664 44.29459666 H 27.24260079 40.11777847 43.30516597 H 25.45099295 43.52519504 45.17370011 H 25.12509557 43.94568792 47.58028489 H 25.06351598 42.21317069 47.92775236 H 26.57001519 42.95541974 47.34377055 H 23.17159330 42.63145042 44.63338701 H 22.99030521 42.08622242 46.31415667 H 23.15195150 43.81075929 45.95939893 H 28.74996936 37.58636346 44.24213371 H 27.35275577 36.67492542 44.84934622 H 27.24467070 37.54410814 43.30489858 H 26.98315186 44.92293961 40.97792662 C 29.65230840 41.38084918 39.83540810 C 31.17745818 41.39761892 39.69834805 C 31.61412355 40.11848220 38.96084931 C 31.11441444 38.84802734 39.65495841 C 29.58818162 38.83980342 39.81569272 C 29.13468514 40.12212655 40.52697584 C 31.71503590 42.71557661 39.08166501 C 31.26693377 42.96285334 37.63464193 C 33.24105570 42.81185703 39.20650411 C 29.09006115 37.59246747 40.54751763 H 29.17276792 41.49516709 38.85312269 H 32.70995800 40.09334988 38.88237106 H 31.23188446 40.13791687 37.92697384 H 31.43530866 37.95922454 39.09015695 H 31.58002846 38.76540159 40.65298767 H 29.14601566 38.84167998 38.80244239 H 28.03599685 40.16533151 40.57782284 H 31.29296512 43.52517222 39.69885321 H 31.61893598 43.94569530 37.29228664 H 31.68056395 42.21318314 36.94480100 H 30.17402899 42.95539428 37.52873844 H 33.57235725 42.63146274 40.23924339 H 33.75372022 42.08625182 38.55847607 H 33.59202963 43.81078325 38.91324240 H 27.99405831 37.58627745 40.63028249 H 29.39129793 36.67487216 40.02308166 H 29.49934060 37.54403332 41.56754369 O 29.25206277 42.51970438 40.65597745 O 29.07025941 43.18220975 45.73240153 C 28.51267548 43.28842874 44.65590860 C 28.92057871 44.28247750 43.62467866 C 28.37194574 44.32981671 42.43619285 H 31.58572029 41.34399834 40.72489254 H 29.50134832 40.11771901 41.56730172 H 29.76071978 44.92304461 43.89443846 NAME = C8H15NO2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C8H15NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,9,10) # SMILES : COC(=O)NC1CCCCC1 # Smarts: Unknown # Reference code: XEMYOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.39278781 19.33089933 14.18787415 H 19.57469736 21.10609464 14.12483743 N 21.85313792 20.09802541 17.13163374 H 22.75255000 19.92078284 16.69832014 O 21.17648316 20.07521067 15.00094966 C 22.86990518 20.79677782 19.25304332 H 22.85018040 21.84101114 18.90897657 H 23.83743225 20.37327713 18.92716338 C 21.68019082 18.56415121 19.08238068 H 22.59245832 18.04071604 18.74619323 H 20.82738282 18.05361719 18.61274835 C 21.73306063 20.01764162 18.58115867 H 20.77392503 20.50140369 18.82278531 C 20.76679819 20.14259016 16.31074221 C 20.10848312 20.15039309 14.04380392 H 20.58993535 20.06704692 13.06481006 C 22.77666221 20.72448045 20.78221500 H 23.62872546 21.25380687 21.23329894 H 21.87056621 21.25936541 21.11358426 C 22.71920550 19.27628586 21.28223967 H 22.60178197 19.25736477 22.37579642 H 23.67921471 18.77730995 21.06427449 C 21.58128559 18.49898439 20.61091284 H 20.61334334 18.92179909 20.92943851 H 21.58266241 17.45056294 20.94327320 NAME = C22H29NO3:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C22H29NO3/c1-3-4-11-23-20(25)13-19-18-7-5-14-12-15(24)6-8-16(14)17(18)9-10-22(19,2)21(23)26/h6,8,12,17-19,24H,3-5,7,9-11,13H2,1-2H3/t17-,18-,19+,22+/m1/s1 # SMILES : CCCCN1C(=O)C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O # Smarts: Unknown # Reference code: TAWNIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.58612243 47.65265533 50.50888544 C 49.82472243 49.64986338 49.80303419 C 48.63287868 49.56876497 50.52813664 C 48.00783209 50.74059706 50.94852258 H 47.08311121 50.66413527 51.52220066 C 48.54943389 51.99525693 50.65109604 C 47.81616905 53.22718539 51.13176246 H 47.43597579 53.05181286 52.14891579 H 46.92183806 53.37384487 50.50103517 C 49.74444429 52.09306755 49.91028682 O 49.40015810 59.56018322 49.83585832 C 48.66478807 54.49607325 51.09123697 H 49.41367052 54.48208087 51.90135482 H 48.01754395 55.36365444 51.27712296 C 49.38219573 54.60948588 49.74321502 H 48.61440137 54.50030248 48.95412762 C 49.20647188 57.17625619 49.73930196 H 48.29665473 57.11435868 49.11977883 H 48.85503822 57.26430382 50.77421217 C 49.86560498 58.50411021 49.43207497 C 49.79780023 56.07899044 46.95722274 H 49.12981826 56.94888441 46.99185070 H 49.17263560 55.17903428 46.92462674 C 50.36104312 50.89967556 49.50754501 H 51.29448857 50.93442028 48.94713984 H 50.33337571 48.74185495 49.47193626 C 50.38214656 53.44330451 49.60020640 H 50.35002121 53.27984910 47.44040365 H 51.85048704 52.72174153 48.15845661 C 51.54119503 62.53712428 45.70817181 H 51.71588578 61.92712234 44.81021047 H 52.07974833 63.48500808 45.57538307 H 50.46690295 62.76789093 45.74694113 O 52.63442249 57.42964659 47.42488533 H 51.16561653 53.61765748 50.36612149 C 51.08201123 53.50254238 48.23329031 C 51.75948813 54.85339176 47.99562544 H 52.22723344 54.88422997 47.00337566 H 52.58037855 54.97797856 48.71984817 C 50.79085490 56.04127281 48.14692170 C 50.09932108 55.95741367 49.53102749 H 50.90871329 56.00842311 50.28411569 N 51.04916720 58.48339906 48.67910412 C 51.59147817 57.34357810 48.05610648 H 50.36137371 56.13154667 46.01704408 C 51.73751499 59.76686494 48.46080551 H 52.80917394 59.54557760 48.40260944 H 51.53616789 60.38654819 49.34170635 C 51.26849981 60.47831509 47.19001863 H 51.43624544 59.81762834 46.32502717 H 50.18405099 60.65602305 47.25892362 C 51.99692140 61.80653067 46.97184004 H 53.08224975 61.62117642 46.91956232 H 51.84037126 62.45512169 47.84919948 NAME = C25H26O4:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C25H26O4/c1-24-11-9-17-16-8-7-15(27-2)13-19(16)21(26)14-18(17)20(24)10-12-25(24)28-22-5-3-4-6-23(22)29-25/h3-8,13,17-18,20H,9-12,14H2,1-2H3/t17-,18-,20+,24+/m1/s1 # SMILES : COc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12Oc2c(O1)cccc2)C # Smarts: Unknown # Reference code: TAXVOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 60.37595538 69.22276938 54.88066923 H 59.90612927 71.34835346 56.13403619 C 60.90454847 70.71189005 57.93148900 H 60.69010361 71.64015707 58.45936584 O 72.51199764 65.03593997 56.90187780 C 69.36605987 66.84896462 56.82930739 C 70.70537891 66.51799527 56.67729491 C 71.18054969 65.26471873 57.09672731 C 64.13862957 66.44369820 56.67005526 C 64.16785517 65.88596746 55.23326359 H 71.40744799 67.22048666 56.22882825 H 66.22351422 64.56981220 56.55548341 H 63.73268628 63.58296022 56.99281910 H 61.66654352 64.69201409 56.64469939 H 63.73335004 66.61860106 54.54271377 H 63.59623568 64.95581015 55.12587165 H 65.19155888 65.67748831 54.90323845 H 74.09362851 63.79221227 57.07361019 O 68.47168433 62.60776889 58.84398167 C 70.28910460 64.36241613 57.66811937 C 68.93578428 64.70583860 57.82040561 C 68.04722670 63.69015028 58.45416601 C 66.58591729 64.06119407 58.60694173 C 66.09802085 65.04665333 57.54421231 C 66.97729556 66.32003887 57.58436751 C 68.44212479 65.95839489 57.40018974 C 64.63554487 65.43568000 57.73341488 C 63.54846270 64.34502653 57.76364421 C 62.23496906 65.11850806 57.47942264 C 73.02665889 63.77177144 57.31548840 H 70.58905318 63.37662207 58.01827031 H 66.46768722 64.51684789 59.60833364 H 66.00830684 63.12785549 58.61828729 H 66.86662990 66.72641163 58.61120485 H 64.57617914 65.97062649 58.70008958 H 63.51531303 63.82173491 58.72651059 H 61.56579292 65.15517036 58.34648559 H 72.89926410 63.61958106 58.39869161 H 72.54379390 62.94341640 56.77379717 O 61.79249772 67.13870413 56.10595271 C 66.47800397 67.41373421 56.61939858 C 64.97829545 67.72154237 56.76947973 C 62.65258277 66.55518618 57.11385904 C 61.43405394 68.38138190 56.56397105 C 60.72045632 69.36326532 55.90353807 H 69.03877718 67.82938805 56.48761664 H 66.70623330 67.11562017 55.58407845 H 67.03510466 68.34448879 56.79489918 H 64.67296671 68.45398387 56.00717370 O 62.52951272 67.41359319 58.28883064 C 61.87593768 68.54540406 57.87546828 C 61.62707857 69.70073286 58.59189029 H 64.80105873 68.18977877 57.74875797 H 61.97333187 69.81769240 59.61716093 NAME = C17H32N2O2:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C17H32N2O2/c1-5-19(6-2)17(21)15(12-13(3)4)18-16(20)14-10-8-7-9-11-14/h13-15H,5-12H2,1-4H3,(H,18,20)/t15-/m1/s1 # SMILES : CCN(C(=O)[C@H](NC(=O)C1CCCCC1)CC(C)C)CC # Smarts: Unknown # Reference code: TAYLUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.13453824 34.40838930 35.34361122 C 33.88932077 36.17927056 34.11779910 H 32.81110579 36.27866411 34.31539738 H 33.98559332 35.62151074 33.17330076 C 36.08803436 35.31789979 35.04512942 H 36.55989763 34.80553232 35.89681149 C 34.57266109 35.41381827 35.25583126 H 34.37070119 35.92276282 36.21433952 O 33.87397866 37.77683538 31.58854633 O 31.25674782 41.10253250 33.75443721 N 33.33993916 39.49917083 32.98572961 H 33.23818020 39.81639838 33.94573450 N 30.17793924 40.67076506 31.79308891 C 36.03515434 37.47111951 33.70696189 H 36.46452205 38.48047761 33.61351741 H 36.21596366 36.96102862 32.74766790 C 34.51070650 37.57281743 33.91518571 C 33.87476314 38.27247919 32.71858358 C 32.63889230 40.28240491 31.98448371 H 32.53326218 39.62357916 31.11656045 C 31.29106114 40.70236883 32.58405087 C 30.10182036 40.07394361 30.45657694 H 30.81340451 39.24294029 30.38583531 H 29.10453020 39.61837693 30.36796511 C 30.32074450 41.06593570 29.31384781 H 30.15637802 40.57211245 28.34657405 H 29.62667665 41.91434931 29.38239672 H 31.34331556 41.46232694 29.31994227 C 28.92878469 41.19736759 32.35594993 H 29.19852483 42.00036856 33.05162822 H 28.35389150 41.64231670 31.53057142 C 28.10221734 40.13528349 33.08117892 H 27.16761959 40.57242280 33.45790218 H 27.83711255 39.30137096 32.41639236 H 28.66211842 39.73418223 33.93460955 C 33.42632579 41.54977697 31.58588012 H 32.79436877 42.16377363 30.92254162 H 33.58194450 42.14649335 32.49833126 C 34.77511457 41.28155358 30.89934535 H 35.35620054 40.61311473 31.55719177 C 34.61381706 40.58220246 29.54448733 H 34.15380401 39.59122168 29.64918327 H 33.99793044 41.18643323 28.85943735 H 35.59106687 40.43601710 29.06399233 C 35.55593443 42.59340094 30.75595003 H 36.54361008 42.41981535 30.30684006 H 35.01931098 43.30482704 30.10921608 H 35.70959049 43.08011053 31.72938347 C 36.71309331 36.70346814 34.84643795 H 36.62273249 37.28091893 35.78285324 H 37.79074526 36.61196757 34.64409713 H 34.32558919 38.17468138 34.82280149 NAME = C23H22BrNO3S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H22BrNO3S/c1-17-7-9-20(10-8-17)29(27,28)25-15-21(24)22(18-5-3-2-4-6-18)23(16-25)13-11-19(26)12-14-23/h2-14,21-22H,15-16H2,1H3/t21-,22+/m1/s1 # SMILES : O=C1C=C[C@]2(C=C1)CN(C[C@H]([C@@H]2c1ccccc1)Br)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: TAYNUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.76927789 45.95480394 47.40530978 C 51.38669944 46.23926600 42.85379073 H 51.60235605 45.22417515 42.51722094 H 50.31301162 45.57538073 44.60954506 H 53.27061601 46.26566482 40.87660556 N 50.79536454 48.03030852 47.15544791 O 52.07973348 52.92625517 50.94415438 S 49.55957480 47.98088488 46.01751328 O 48.97137928 49.30254450 46.01259360 O 48.78719903 46.79665992 46.32438203 C 51.48250312 46.78074317 47.48167009 H 52.32293213 46.59062226 46.78676772 C 52.01266176 46.89274168 48.90799153 H 51.18360572 46.87245578 49.62293884 C 52.92178951 48.10778899 49.10633242 C 52.19276268 49.44644312 48.61818705 C 51.66956817 49.19601288 47.17296329 H 52.53454769 49.05341461 46.49579658 H 51.10151265 50.06992943 46.83823617 C 53.23988545 50.51648529 48.56409316 C 53.20373127 51.63672068 49.30178409 C 52.09301476 51.92144003 50.23122349 C 50.99162563 50.94195038 50.22896430 H 50.12876916 51.18457886 50.84978255 C 51.03379643 49.81967820 49.49261944 H 50.18103706 49.13816210 49.48704804 C 53.50323106 48.24441642 50.49696483 C 53.27881215 48.33718069 52.91420855 C 52.71114886 48.18105175 51.65050185 H 51.63798826 48.00900503 51.57292864 C 50.38587819 47.72709751 44.46097850 C 50.81486321 48.83010639 43.71810822 H 50.56944821 49.83677273 44.05253850 C 51.53060951 48.62245742 42.54095136 H 51.85855757 49.48391540 41.95759265 C 51.82950837 47.32937696 42.08905572 C 50.66970347 46.42662259 44.03203774 C 52.57573529 47.11203601 40.80120550 H 51.87776961 46.88576541 39.98093635 H 53.14694047 48.00188013 40.51028256 H 52.64521240 48.28573189 53.79933152 H 53.76644333 47.98227230 48.40752880 H 54.08467965 50.32742084 47.89478398 H 53.99834109 52.38172214 49.25394340 C 54.87812205 48.46156690 50.64467800 H 55.50972241 48.50285831 49.75577948 C 55.45037612 48.61983707 51.90595849 H 56.52335025 48.78767514 51.99709300 C 54.64970201 48.56048764 53.04665905 H 55.09174703 48.68504759 54.03482664 NAME = C22H28N2O6:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C22H28N2O6/c1-13-5-6-17-20(2,3)21(4)7-8-22(13,17)12-18(21)30-19(25)14-9-15(23(26)27)11-16(10-14)24(28)29/h9-11,13,17-18H,5-8,12H2,1-4H3/t13-,17+,18+,21+,22-/m0/s1 # SMILES : O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)O[C@@H]1C[C@@]23CC[C@@]1(C)C([C@H]3CC[C@@H]2C)(C)C # Smarts: Unknown # Reference code: TAYTIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 52.05099841 43.03705051 56.04272784 N 52.76539598 44.02344210 56.21140141 C 53.90711987 44.20693230 55.27440908 H 53.43653929 42.41479446 54.15328524 O 56.36393306 42.68907426 51.57306655 O 56.43155328 47.42660825 55.71706379 O 57.66491659 46.83995055 53.88609781 O 54.62398215 41.54118566 52.23768436 N 55.40631534 42.48701602 52.31701335 C 56.75030505 46.64993968 54.66427441 C 55.81293273 45.48272193 54.55870199 C 54.74058306 45.30820802 55.43936120 C 54.09821028 43.26911504 54.26674394 C 55.17317967 43.47269717 53.40883341 C 56.03225949 44.55823967 53.53257109 H 57.17615552 47.83113070 57.95388535 H 54.55086184 46.01479488 56.24228563 H 56.86352436 44.69209018 52.84381318 C 58.67323186 52.16713706 57.82076226 C 59.32829149 51.47169156 59.02060362 C 58.42407565 50.25249224 59.33845052 C 57.63425593 49.96859346 58.01249283 C 56.12908119 50.23494793 58.21225011 C 55.35720907 49.96632632 56.90363031 C 56.33400291 49.89044743 55.70960664 C 57.22338743 48.63824648 55.94350949 C 57.75970150 48.57279163 57.38810025 C 57.29323041 51.15566468 55.73776208 C 58.22196842 50.96913667 56.98009118 C 58.17121774 51.24936815 54.47535566 C 56.47858392 52.46245218 55.81052690 C 55.55900329 49.76209467 54.39352054 C 59.19805156 49.08301796 59.94464867 H 59.35949403 52.83847299 57.28682848 H 57.81649593 52.77382025 58.15059728 H 59.45759172 52.12958675 59.89049644 H 60.33326784 51.11902620 58.73553211 H 57.67919115 50.56989026 60.08644044 H 55.98105242 51.26983000 58.55486742 H 55.75781546 49.59229785 59.02507778 H 54.59496011 50.73577138 56.72394026 H 54.81119076 49.01351127 56.96101362 H 58.03594058 48.60916016 55.21003392 H 58.80059633 48.22326786 57.37576556 H 59.15473817 50.50507118 56.60941558 H 58.91241491 52.05112604 54.60298639 H 57.58281244 51.48903106 53.57978334 H 58.72588670 50.32290678 54.27393273 H 57.15380808 53.32647587 55.75457480 H 55.78432996 52.54482019 54.96379758 H 55.89331500 52.56484884 56.73145824 H 56.21179706 49.51728907 53.54571155 H 55.02882258 50.69265697 54.15436269 H 54.79927892 48.97291326 54.46830609 H 58.54449518 48.23303438 60.18593338 H 59.98792797 48.72112933 59.27081252 H 59.68746631 49.39429624 60.87830265 NAME = C18H29NOS2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C18H29NOS2/c1-15(2,3)12-10-13(16(4,5)6)14-18(11-12,17(7,8)9)22(20)21-19-14/h10-11H,1-9H3/t18-,22+/m1/s1 # SMILES : O=[S@]1SN=C2[C@]1(C=C(C=C2C(C)(C)C)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: TBSANB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.23733569 17.41200787 34.23103900 H 27.64384339 19.50977325 33.78010617 H 25.25392265 19.36807614 33.09015926 H 23.93296049 19.45908890 34.26956081 H 24.92952658 20.89476361 33.92612330 O 21.67367505 20.23696338 37.38742485 C 26.06888908 19.79222360 38.95880292 C 26.39676408 19.55838444 37.65883955 C 25.55976949 19.92317692 36.52200205 C 24.50231814 20.74047910 36.71726074 C 26.93116414 19.30835127 40.13203321 C 26.29465091 18.05131069 40.77369877 C 28.34867285 18.93540298 39.66038091 C 25.94407653 19.37417844 35.14541368 C 25.95939245 17.82995984 35.20889761 C 27.34797259 19.89708817 34.76526743 H 27.31882268 19.02205295 37.44755328 H 26.17588930 17.25511669 40.02621732 H 25.31032801 18.27375422 41.19800675 H 26.94477868 17.67284907 41.57587707 H 28.96172207 18.67536175 40.53361275 H 28.35227077 18.06180073 38.99417729 H 28.84104934 19.76981384 39.14124477 H 24.96771955 17.44313890 35.47870444 H 26.67850014 17.45293298 35.94794496 H 28.11754670 19.58879553 35.48518910 H 27.35464400 20.99473675 34.71588558 S 22.49186411 20.64860190 40.28996362 S 22.26116425 21.31981881 38.22308542 N 24.09022483 20.19252495 40.25534544 C 24.76979803 20.43727558 39.17695000 C 24.19526965 21.30191280 38.06378269 C 27.06639809 20.42370462 41.19206467 C 24.65909908 22.84074558 38.18007706 C 24.07674511 23.64552226 37.00266195 C 24.21102488 23.47898952 39.50724920 C 26.19492567 22.93469613 38.10213954 H 23.86249832 21.03162123 35.88895175 H 27.55664068 21.31247691 40.77017879 H 26.09213411 20.72231990 41.59378021 H 27.68437943 20.06874134 42.02836122 H 24.47902826 23.30398203 36.04049301 H 22.98084686 23.59076970 36.95643449 H 24.34880324 24.70312541 37.12144631 H 23.12016428 23.56775165 39.58448713 H 24.57424949 22.91518150 40.37586636 H 24.62891631 24.49344152 39.57338746 H 26.67875865 22.50589983 38.98667763 H 26.59308672 22.43097554 37.21303714 H 26.47977599 23.99461000 38.04563288 NAME = C10H34Cl3N9P4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C10H34Cl3N9P4/c1-18(2)23(11)14-24(12,19(3)4)16-26(21(7)8,22(9)10)17-25(13,15-23)20(5)6/h23-26H,1-10H3 # SMILES : CN([P@]1(Cl)[N][P@@](Cl)([N]P([N][P@]([N]1)(Cl)N(C)C)(N(C)C)N(C)C)N(C)C)C # Smarts: Unknown # Reference code: TCPMAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 182, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 64.83292537 78.35332965 72.46483121 H 64.85800019 78.98113000 75.05947840 H 64.51408996 79.39333599 72.62783695 H 63.93970637 77.70429878 72.49252875 C 69.34738869 75.98766092 69.63010518 H 68.54039466 75.55942336 70.23072356 H 69.16109998 75.75969718 68.56853766 H 70.29943049 75.51827296 69.92788419 Cl 72.24675110 76.95863120 71.97869589 Cl 69.68810075 74.49256541 73.39321047 Cl 65.93000807 75.07485297 72.76922870 C 70.73371858 75.27400704 76.73102915 C 68.33174973 74.78462777 76.66845233 H 70.69828860 75.39539363 77.82300810 H 71.49584301 75.94449227 76.32410943 H 71.01702059 74.23132273 76.50311623 H 68.26002486 74.90218615 77.75900034 H 67.38978107 75.10647129 76.21414465 H 68.49122863 73.71634668 76.43968030 N 69.42674792 75.61884173 76.17567566 N 67.86029641 76.67611945 74.37733430 P 69.34295766 76.17348812 74.61325682 P 66.97783301 76.86473740 73.06983766 C 70.39687667 78.13002638 69.03425013 C 67.17623503 79.53489503 69.42258550 H 66.12644658 79.51059205 69.76688127 H 67.36734900 78.63229166 68.83232853 H 67.29727231 80.41255417 68.76910279 H 70.35698031 79.20448384 69.24432579 H 71.41012498 77.76425236 69.26608315 H 70.20704734 77.98063955 67.95919495 N 68.12341693 79.61538958 70.52762627 N 69.38118142 77.43365945 69.81494228 C 72.79334377 79.08879698 74.80537817 C 65.26486923 77.98299112 74.84326581 C 67.91366845 80.76359934 71.40207438 C 72.23842071 80.37966874 72.79899397 H 73.75022281 78.70591197 74.40744026 H 72.38288087 78.36101056 75.51075004 H 72.99024792 80.02791514 75.34150440 H 71.45427260 80.52949126 72.05056230 H 73.17877930 80.11302907 72.28411836 H 72.39380096 81.32195374 73.34324134 H 66.06276884 77.76418940 75.55814290 H 65.28841689 78.27554811 71.47314698 H 68.67565327 80.77240943 72.18645948 H 66.91707955 80.74808292 71.88058883 H 67.99602463 81.68991603 70.81305320 N 71.81981034 79.35039828 73.74811068 N 65.80908248 77.98412415 73.48680905 N 70.56393044 77.16808127 74.42090468 N 67.58780186 77.17005466 71.65115725 N 69.79522867 78.69844809 72.23860366 P 70.90216918 78.08819892 73.16786740 P 68.73278867 78.17933055 71.15318564 NAME = C13H18O2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H18O2S/c1-13(11(14)4-5-12(13)15)7-6-10-3-2-8-16-9-10/h6H,2-5,7-9H2,1H3/b10-6- # SMILES : O=C1CCC(=O)C1(C)C/C=C\1/CCCSC1 # Smarts: Unknown # Reference code: TCXCPD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.56813161 48.17425535 45.19189395 H 34.94759168 47.40874258 43.21797862 H 32.02998420 48.34708512 45.05762985 H 33.69246299 47.38949570 44.45144705 O 35.46311208 45.99495521 46.28751588 C 31.73871805 49.29290280 44.58956307 C 32.80763987 49.87583944 43.71265379 C 32.44121084 51.18705964 43.06264271 C 31.19434983 51.08323812 42.16399380 C 29.96647071 50.57300698 42.91551531 C 34.00045127 49.29912293 43.47942746 H 34.64284677 49.92141232 46.07007162 H 31.47603924 49.99516281 45.39712168 H 33.29244646 51.56140852 42.47806942 H 32.24389674 51.93535386 43.85192208 H 30.96975220 52.07553258 41.74050403 H 31.41004800 50.40974292 41.32114260 H 29.67751637 51.27136688 43.71726180 H 29.10362116 50.46689958 42.24470590 H 34.69554040 49.83835558 42.82955225 S 30.21641214 48.91803181 43.63531458 C 34.98592208 48.92785445 46.38017127 H 34.14297487 48.36902485 46.80575605 C 37.29797061 46.41454813 44.73840273 C 37.75327467 47.71704751 44.06807276 C 36.02596162 46.75034365 45.52283737 H 37.07259345 45.60717949 44.02768569 H 38.03454440 46.00661703 45.44366203 H 38.79200754 47.99785135 44.27914649 H 37.65536054 47.68256553 42.97234189 C 36.82189221 48.81383261 44.59314405 O 37.05754044 50.00375906 44.55050546 H 35.73934898 49.05693046 47.16732420 NAME = C9H14N2O2S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H14N2O2S/c1-5-8(13)11-6(7(12)10-5)4-14-9(11,2)3/h5-6H,4H2,1-3H3,(H,10,12)/t5-,6-/m0/s1 # SMILES : C[C@@H]1NC(=O)[C@H]2N(C1=O)C(C)(C)SC2 # Smarts: Unknown # Reference code: XENVIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.01927646 50.77442117 46.62512248 C 49.09254774 48.70255202 47.19506968 H 48.85227641 48.33913615 46.18664841 H 48.16955961 48.74723571 47.78091941 O 52.92552550 51.00870032 45.68920101 N 50.91095486 51.63734171 48.60944406 N 50.97892638 50.02938007 46.37418782 H 53.68084464 51.97555177 48.19355495 C 51.64936592 52.10640674 47.42543779 C 51.93171576 50.99480802 46.40820508 C 49.72865201 50.08368708 47.12554428 C 49.95900282 50.66271064 48.53802177 H 49.76830000 47.98754822 47.68146856 C 51.88238322 51.36485127 50.87927530 H 51.19397116 50.54448774 51.11963140 H 52.14138273 51.89217521 51.80542997 H 52.80157575 50.94367069 50.45416668 H 51.09649792 49.30559849 45.67028565 S 52.39720355 53.67557734 49.39273646 C 52.93473214 52.73962320 47.93984129 H 53.37099667 53.42393885 47.20657822 H 51.05911770 52.88296103 46.90016653 C 51.21780287 52.33571307 49.89677509 C 49.98629225 53.01537387 50.50185228 H 49.48048366 53.63573576 49.75276022 H 50.29655619 53.66457987 51.33155727 H 49.28486212 52.26601100 50.88424309 NAME = C26H18O8:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C26H18O8/c1-12-8-22(28)33-24-16(12)4-6-20(31-14(3)27)18(24)10-15-11-19-21(32-26(15)30)7-5-17-13(2)9-23(29)34-25(17)19/h4-9,11H,10H2,1-3H3 # SMILES : CC(=O)Oc1ccc2c(c1Cc1cc3c(oc1=O)ccc1c3oc(=O)cc1C)oc(=O)cc2C # Smarts: Unknown # Reference code: TELKAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.72765916 17.86961978 36.13087939 C 27.78030466 17.04876612 33.13423752 C 27.85584050 15.69788044 32.48796035 H 27.78651995 14.89465279 33.22914500 H 27.06545063 15.60773623 31.73795754 O 28.27511712 25.02667993 32.55038490 C 28.38863141 24.37698789 31.53683764 C 28.06774084 24.78297535 30.18755134 H 27.69334951 25.80025744 30.08838433 C 29.35536553 20.40517478 28.50802472 H 29.48294588 19.67703325 27.70981389 O 30.88759635 20.95731899 35.42195637 O 28.44308129 17.02695060 34.35549099 O 30.12413357 18.77907020 30.03207772 O 30.78184785 17.12526509 31.37623185 C 30.70456822 18.70054304 33.79550819 H 31.67640276 19.11701729 34.09494577 H 30.82415641 17.61398718 33.72014125 C 29.01613925 21.76136696 37.35962256 C 27.71042763 19.68545999 36.77018527 H 26.94416195 19.93075678 37.50317387 C 27.57907852 18.53617828 36.00852916 C 28.55441157 18.22736242 35.05839372 C 29.67489674 19.03334604 34.84576812 C 29.78528338 20.18553025 35.64291539 C 28.81735738 20.53870347 36.60683176 H 27.88639316 21.43566802 39.16780045 H 28.83220069 15.61613432 31.98786115 C 30.44979081 18.29133811 31.30980178 C 30.34156984 19.22960907 32.42301836 C 29.88903941 20.49345369 32.20442212 H 29.77860957 21.19312939 33.03137286 C 29.67370480 20.04272871 29.82266186 C 29.53367742 20.93823525 30.89469320 C 28.88200457 21.68107505 28.26323623 H 28.63297343 21.96367547 27.24181107 C 28.20737797 23.96816458 29.10367676 C 27.84901380 24.45040762 27.72961358 H 27.05899488 23.82861531 27.28378736 H 28.71532832 24.40371054 27.05378400 H 27.49340828 25.48571777 27.75911916 O 32.15075763 22.74768388 35.87921162 O 28.89439306 23.05914206 31.67376170 C 31.13385516 22.14760373 36.14272637 C 30.12809923 22.50882104 37.11693746 H 30.31774268 23.43669811 37.65346232 C 28.00758639 22.19454110 38.38112066 H 27.01966137 22.34414516 37.92181048 H 28.31019298 23.13439853 38.85465504 C 29.03690756 22.23078950 30.61156309 C 28.70716883 22.62413036 29.30239043 NAME = C19H38N2PS:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C19H38N2PS/c1-15(2)20-19(21-16(3)4)22(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h15-18,22H,5-14H2,1-4H3,(H,20,21) # SMILES : CC(N/C(=N\C(C)C)/P(C1CCCCC1)(C1CCCCC1)[S])C # Smarts: Unknown # Reference code: TETZUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.98314911 23.51302229 30.30022422 H 28.48473409 24.40663103 30.05616197 C 27.32848300 25.09643330 31.75151666 H 27.87278618 24.45593165 32.46138974 H 26.27360660 25.09398310 32.07446928 C 25.96720474 27.91955211 23.51796884 H 26.98520583 28.25840526 23.75065612 H 25.27443971 28.73493232 23.76904466 H 25.90919343 27.73525332 22.43629267 S 24.47318127 28.11239536 28.38149403 P 26.42488708 27.92586730 28.12595486 N 25.73304988 26.86107996 25.74833941 H 24.88303859 27.18703565 26.23240835 N 28.10863338 26.90745970 26.34261160 C 27.27548506 26.85644043 29.36758816 H 28.32680707 26.84260021 29.03414460 C 26.72487229 25.42175357 29.30803488 H 25.64111165 25.44552542 29.50517663 H 26.85501727 25.01246764 28.29604067 C 27.86900539 26.52902972 31.80829349 H 28.95422162 26.51767293 31.60782566 H 27.74445199 26.94644029 32.81857674 C 27.17536303 27.43979542 30.78612803 H 27.61639642 28.44682820 30.82619086 H 26.11137178 27.55474833 31.04950624 C 27.28626745 29.57346721 28.08378106 H 26.87335287 30.07106692 28.98017537 C 28.82076282 29.53932544 28.18632741 H 29.13821869 29.02240266 29.10304672 H 29.22193239 28.95507569 27.34521749 C 29.40023246 30.96142142 28.17461050 H 29.08554382 31.49230652 29.08978993 C 28.94215299 31.75708544 26.94812866 H 29.33964251 32.78219719 26.98796900 H 29.36226630 31.29499578 26.03822143 C 27.41385810 31.78106365 26.84183531 H 27.09953265 32.30920747 25.92918282 H 26.99588328 32.35042336 27.68942326 C 26.82557814 30.36544644 26.84597749 H 27.15709710 29.83347781 25.93883636 H 25.72765152 30.40029556 26.81525823 C 26.84789609 27.11312512 26.48924418 C 25.61061697 26.65051855 24.30415786 H 26.30448462 25.84741812 24.01242717 C 24.18663748 26.17787928 24.01203147 H 23.96278742 25.24633242 24.54712725 H 24.05237597 26.00118392 22.93755574 H 23.45240458 26.93632077 24.32170093 H 28.24084278 26.43105364 24.26183568 H 27.50994616 24.37637657 25.50272569 H 30.49874638 30.90936762 28.20962944 C 28.71550843 26.18374344 25.22935146 C 28.56699828 24.67329495 25.46272970 H 29.02988638 24.39378186 26.41968642 H 29.05476174 24.10111290 24.66126700 C 30.18617556 26.59642128 25.13846488 H 30.27309730 27.67664969 24.96113662 H 30.69853278 26.07006139 24.32132101 H 30.70241316 26.36823661 26.08140574 NAME = C25H20Br3NO3:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C25H20Br3NO3/c1-25(2)29(22(24(31)32-25)14-19-20(27)12-16(26)13-21(19)28)23(30)18-11-7-6-10-17(18)15-8-4-3-5-9-15/h3-13,22H,14H2,1-2H3/t22-/m1/s1 # SMILES : O=C1OC(N([C@@H]1Cc1c(Br)cc(cc1Br)Br)C(=O)c1ccccc1c1ccccc1)(C)C # Smarts: Unknown # Reference code: TEYROG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 149, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.38621464 21.23161086 19.08846907 H 26.59357847 20.51882251 18.85968786 C 25.96017009 20.35921274 21.69685438 H 25.30374039 21.03557086 21.14783664 C 25.42945924 19.51824979 22.67418335 H 24.35961897 19.53820030 22.88055974 C 26.26633029 18.66116239 23.39053914 H 25.85187378 18.00282769 24.15361732 O 25.96085857 23.81175182 24.76122493 C 26.39571108 25.69508512 22.33085087 C 25.32113768 25.51079467 21.44241863 C 24.14411935 26.25241841 21.49163295 H 23.34179661 26.06751753 20.78288876 C 24.02796867 27.23591063 22.46871876 C 25.05793590 27.48594730 23.36958884 H 24.96385169 28.25898225 24.12693447 C 26.21480964 26.71587733 23.28230512 Br 25.44750193 24.19480734 20.06327704 Br 22.43287594 28.26525416 22.56829517 C 30.37265301 23.82765126 24.72925122 H 31.27169248 23.56221164 24.16171218 H 30.61577852 23.85066021 25.79854171 C 29.28400530 22.79082034 24.46985205 C 29.64882137 21.39806134 24.96669022 H 30.54978369 21.03568413 24.46295068 H 28.82317003 20.70394463 24.77561332 C 27.53740986 23.45521152 22.91949384 H 26.82210490 22.84394601 22.35446171 C 27.05878513 23.51815798 24.36350328 C 29.58796091 22.27353407 22.03617265 C 28.94266977 22.17951892 20.67598096 C 29.46097825 22.98892418 19.65749499 H 30.28474991 23.66406878 19.88988698 C 28.93432975 22.93898878 18.37002709 H 29.33963466 23.58268847 17.59005447 C 27.89095209 22.05597954 18.08609148 C 27.89659292 21.27543846 20.39602552 C 27.33960007 20.36930838 21.43128068 C 27.63658735 18.65175131 23.12357472 H 28.29562069 17.97855855 23.67204221 C 28.17162706 19.50194479 22.15675815 H 29.24202571 19.48891874 21.95265652 N 28.82493147 22.79040007 23.05203231 O 28.08482653 23.18980110 25.19288459 O 30.75192642 21.90409990 22.20224347 H 29.83057441 21.44531862 26.04712165 H 30.03676818 24.82679568 24.42737140 C 27.64587809 24.86597756 22.26042300 H 28.47091698 25.40736802 22.73578512 H 27.91488048 24.70228432 21.20891092 Br 27.58767497 27.11934480 24.54850264 NAME = C13H10O3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H10O3/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H,14,15)/b12-9+ # SMILES : OC(=O)/C(=C/c1ccco1)/c1ccccc1 # Smarts: Unknown # Reference code: TIBTOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.14238895 45.99887596 42.01817190 O 34.22262116 47.12839184 43.74698317 C 35.39644249 47.20952819 43.42656060 H 37.95825275 47.46607012 42.83384677 H 36.24577623 47.28179215 46.70739854 C 36.39444231 48.05365614 44.11443534 C 37.68862024 48.08095378 43.69339183 C 38.77428840 48.82772404 44.24653275 H 38.20518022 50.04466744 45.99034269 C 35.89915906 48.84930178 45.26990636 C 35.90440419 48.30655585 46.56126982 C 35.48437840 49.06968877 47.65065887 H 35.49403548 48.63615389 48.65071601 C 35.05094875 50.38318104 47.46086189 H 34.72289099 50.97945698 48.31217259 C 35.03219934 50.92732292 46.17529197 H 34.68725725 51.94944748 46.01897165 C 35.45289722 50.16441228 45.08600223 H 35.44369260 50.58839381 44.08188398 O 39.98406823 48.64958855 43.59130301 C 38.96552150 49.70988088 45.29594790 C 40.33427297 50.08183461 45.28082758 H 40.83923317 50.75936436 45.95978791 C 40.90362200 49.41210609 44.23000003 H 41.90874666 49.37664943 43.82740555 NAME = C30H20OS:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C30H20OS/c31-32(24-15-5-2-6-16-24)30-26-18-10-9-17-25(26)29(21-11-3-1-4-12-21)27-19-22-13-7-8-14-23(22)20-28(27)30/h1-20H/t32-/m0/s1 # SMILES : O=[S@](c1c2cc3ccccc3cc2c(c2c1cccc2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TIDFES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 11.79886883 25.22978787 20.97857338 O 11.57529482 26.62446157 21.48404599 C 12.96400750 23.75138550 18.59875700 C 12.93849876 22.70417994 16.40994865 H 13.45857704 22.12592366 15.64664739 C 11.65301371 23.12313840 16.19853386 H 11.14444480 22.88072012 15.26709836 C 5.55105815 26.63678444 18.49684583 H 5.05481803 26.37409539 17.56143394 C 4.89421117 27.35972429 19.45805102 C 5.54784048 27.70421765 20.67827861 C 6.84194463 27.31627825 20.90902189 H 7.34584917 27.57933825 21.83980392 C 8.87865005 26.15029499 20.15005192 H 9.38174814 26.46032670 21.06283758 C 7.60187190 25.48275695 17.73994340 H 7.10802739 25.23203184 16.80169402 C 10.91676372 24.93705869 19.41028811 C 9.62236986 24.30397705 16.96334093 C 11.61586007 24.21033594 18.43078053 C 10.94365104 23.88479353 17.18188460 C 8.93048113 25.05908935 17.94611409 C 6.90015461 26.21101460 18.69784157 C 7.56206681 26.55655038 19.93669654 C 9.59019126 25.39520376 19.19832733 C 8.93083557 23.95280910 15.69055768 C 8.17931383 22.77362907 15.58927664 H 8.10745055 22.11380692 16.45411787 C 7.53020279 22.44673128 14.39827834 H 6.95005424 21.52612056 14.33386323 C 7.62292937 23.29491562 13.29335596 H 7.11583798 23.03954022 12.36309862 C 8.36795525 24.47182642 13.38547325 H 8.44461285 25.13923149 12.52705975 C 9.01740145 24.79917852 14.57626913 H 9.59930961 25.71794358 14.65125134 C 10.79013870 24.10889363 22.00189133 C 10.64593247 22.76129978 21.66243148 H 11.06894061 22.37307591 20.73550184 C 10.25961216 24.61663063 23.18537240 H 10.40441483 25.67098448 23.42195813 C 9.54623178 23.76524730 24.03229817 H 9.11810474 24.15717605 24.95501144 C 9.38229183 22.42022713 23.69977083 H 8.82512853 21.75823057 24.36223214 C 9.93505618 21.92006605 22.51675231 H 9.80781250 20.86952068 22.25532063 H 5.00828432 28.28216195 21.42854290 H 13.49007869 23.99393532 19.51940450 C 13.60156043 23.02901797 17.62543961 H 14.63011708 22.70429870 17.78248097 NAME = C12H12N2O2(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12N2O2/c1-8-11(9(2)15)12(16)14(13-8)10-6-4-3-5-7-10/h3-7,16H,1-2H3 # SMILES : CC(=O)c1c(C)nn(c1O)c1ccccc1 # Smarts: Unknown # Reference code: ADURIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.06059769 49.79022173 51.94295890 C 26.87293262 48.83556007 51.52201591 C 26.51345422 48.39536460 50.20785811 C 26.98475371 47.43134734 49.25794955 O 26.38308131 47.32031855 48.15450996 C 25.39378519 49.18603212 49.87392595 O 24.72092523 49.12009958 48.74275766 H 25.25075952 48.36734191 48.24880803 C 24.12938101 50.99110398 51.09996119 C 23.23435186 51.30844191 50.06828434 C 22.25645049 52.27780624 50.28752270 C 22.15930576 52.93400901 51.51455722 C 23.05706907 52.61122821 52.53386926 C 24.04000488 51.64543675 52.33607896 H 23.29959176 50.80620545 49.10810325 H 21.39153261 53.69003557 51.67533835 H 21.56415089 52.51953227 49.48131558 H 22.99451060 53.11509072 53.49829036 H 24.74535831 51.38604763 53.12059400 C 27.98148735 48.37394174 52.40603236 C 28.17294048 46.55386656 49.54563805 H 28.96211431 48.52598377 51.93364597 H 27.89278390 47.30286573 52.63588275 H 27.95646589 48.93570177 53.34604173 H 29.06591591 47.16302283 49.74339089 H 27.99539640 45.94370284 50.44223107 H 28.35943448 45.89889566 48.68928883 NAME = C24H30:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C24H30/c1-2-8-14-13(7-1)19-21-15-9-3-4-10-16(15)22-20(14)23(19)17-11-5-6-12-18(17)24(21)22/h19-24H,1-12H2/t19-,20+,21+,22-,23+,24- # SMILES : C1CCC2=C(C1)[C@@H]1[C@@H]3[C@H]2[C@H]2[C@H]([C@@H]1C1=C2CCCC1)C1=C3CCCC1 # Smarts: Unknown # Reference code: TIKGAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.25230293 22.30109750 20.52336164 H 19.83914996 22.41923605 19.50770164 H 19.37357033 22.16037878 21.17990552 C 21.16277798 21.06749354 20.58596745 H 21.83048113 21.06809554 19.70841322 H 20.56420472 20.14700529 20.52335736 H 19.96662265 28.02887993 18.16504507 H 21.61340850 28.45099926 18.59090576 H 21.49601575 25.52111889 18.77417438 C 20.35644794 25.85234923 21.91593992 H 19.57684825 25.53801264 22.62325373 C 20.04476208 27.15650302 21.19854643 C 19.23794288 28.29767445 21.72837605 H 19.78622973 28.80923675 22.54008735 H 18.31151241 27.92482289 22.19703950 C 18.90075494 29.29568530 20.60802481 H 18.08211991 28.88357748 19.99542911 H 18.52635831 30.23591960 21.03851958 C 20.11020310 29.57051547 19.70372637 H 20.92594596 29.99362616 20.31272678 H 19.85692368 30.32986982 18.94947947 C 20.61304864 28.28826810 19.02426880 C 20.64358690 27.14964089 19.99310739 C 21.39657109 25.84463535 19.81935381 C 20.45115944 24.90730410 20.65960645 H 19.46773939 24.86723941 20.17084042 C 22.18953299 23.54889324 21.52626159 C 22.92513814 22.30109750 21.92413059 H 23.33829111 22.41923604 22.93979059 H 23.80387074 22.16037878 21.26758671 C 22.01466309 21.06749354 21.86152478 H 21.34695994 21.06809554 22.73907902 H 22.61323635 20.14700529 21.92413487 C 22.82099313 25.85234923 20.53155231 H 23.60059282 25.53801264 19.82423850 C 23.13267898 27.15650302 21.24894580 C 23.93949819 28.29767445 20.71911619 H 23.39121134 28.80923675 19.90740488 H 24.86592866 27.92482289 20.25045273 C 24.27668612 29.29568530 21.83946742 H 25.09532116 28.88357748 22.45206312 H 24.65108276 30.23591960 21.40897265 C 23.06723797 29.57051547 22.74376586 H 22.25149511 29.99362616 22.13476545 H 23.32051739 30.32986982 23.49801276 C 22.56439243 28.28826810 23.42322343 H 23.21081842 28.02887993 24.28244716 H 21.56403257 28.45099926 23.85658647 C 22.53385417 27.14964089 22.45438484 C 21.78086997 25.84463535 22.62813842 H 21.68142532 25.52111889 23.67331785 C 22.72628163 24.90730410 21.78788578 H 23.70970168 24.86723941 22.27665181 NAME = C28H28:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C28H28/c1-15-9-10-16(2)24-26-20-8-4-6-18(20)12-14-22(26)28(24)27-21-13-11-17-5-3-7-19(17)25(21)23(15)27/h11-14,27-28H,3-10H2,1-2H3/b23-15-,24-16-/t27-,28-/m0/s1 # SMILES : CC1=C2[C@@H]([C@@H]3C(=C(CC1)C)c1c3ccc3c1CCC3)c1c2c2CCCc2cc1 # Smarts: Unknown # Reference code: TIMBEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.31813253 30.20303291 28.13715235 C 22.27793324 28.79766141 28.77721120 C 22.53832243 27.81209366 27.61342507 C 23.31815990 28.64119957 26.62365539 H 21.31074397 30.51902079 27.81501085 H 22.68438031 30.97511608 28.82750147 H 21.33836698 28.59380009 29.30577011 H 23.09195477 28.71016999 29.51142823 H 23.07664916 26.91258220 27.94064340 H 21.59120138 27.46750844 27.16237156 C 24.78726913 25.28336903 22.07022317 C 25.58033191 26.18129779 21.14282053 C 25.56554805 27.51938232 21.28302850 C 24.87665947 28.45051425 22.31896219 C 26.40403257 25.48023175 20.10188598 H 24.72493344 24.28347522 21.61814198 H 23.75341641 25.64755832 22.15717413 H 23.77475767 28.42519367 22.28416416 H 27.04050251 26.16520684 19.53469604 H 25.76324138 24.93541455 19.38933910 H 27.05378737 24.72425335 20.57274586 C 24.63975843 27.24928635 24.64552255 C 24.60938937 25.90648326 24.56644801 C 25.39345366 25.16238397 23.50497260 C 25.34259771 28.32800182 23.77544421 C 24.72280194 29.32292426 24.75596513 C 24.08067479 28.31470038 25.50202622 C 23.77616618 25.05491415 25.47968492 H 25.44407580 24.10163638 23.78832403 H 26.43142562 25.52419102 23.47753940 H 26.44402605 28.28336110 23.80491556 H 23.14673819 25.64569579 26.15108130 H 24.40975427 24.39420919 26.09384899 H 23.11860888 24.39300090 24.89242433 C 26.13630435 28.70326603 20.60927732 C 26.89912293 29.19891226 19.55169607 C 27.66422308 28.53292086 18.43530436 C 27.93037811 29.69150372 17.44516614 C 27.91146954 30.97438197 18.30552544 C 27.02333485 30.60099512 19.47084261 C 26.40206699 31.46580731 20.37801439 C 25.61333448 30.96147286 21.42825774 C 25.50856322 29.58420983 21.51224881 H 27.11376781 27.70426717 17.97023613 H 28.60953750 28.10961842 18.81797921 H 28.86429092 29.56556306 16.88332461 H 27.11113939 29.73392840 16.71276930 H 28.92448821 31.22176294 18.66756270 H 27.55163258 31.85281048 17.75262564 H 26.52095108 32.54426073 20.26038056 H 25.10573540 31.63472800 22.11836033 C 24.63437126 30.66934458 25.06295407 C 23.84649896 31.00589902 26.17893946 H 25.15310052 31.43949993 24.49289848 H 23.73964436 32.05225896 26.47005147 NAME = C17H13Cl:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C17H13Cl/c1-12-11-16(18)14-9-5-6-10-15(14)17(12)13-7-3-2-4-8-13/h2-11H,1H3 # SMILES : Cc1cc(Cl)c2c(c1c1ccccc1)cccc2 # Smarts: Unknown # Reference code: TIWCOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.50116257 21.46786428 14.93307067 C 21.26233321 21.41551710 13.76938253 C 20.70446803 20.83958763 12.60245026 C 19.42639003 20.33257016 12.59751514 C 17.28440220 19.85516576 13.79345030 C 16.53321161 19.92006011 14.94663866 C 17.07448901 20.50154018 16.11365840 C 18.35779482 21.00311120 16.11024183 C 19.16895328 20.95030897 14.94442356 C 18.60629509 20.36424070 13.75719023 H 21.30080519 20.79089389 11.69212783 H 16.87142434 19.41185474 12.88924540 H 15.51777425 19.52453926 14.95661144 H 16.47340186 20.55608952 17.02131501 H 18.76892497 21.45412858 17.01198969 C 21.07370847 22.06565717 16.17310151 C 21.61983488 21.24994341 17.17487572 C 21.63724736 24.01754528 17.50793919 C 21.08856291 23.45563818 16.35457272 C 22.66694032 21.95873128 13.71169726 H 21.60836039 20.16771251 17.04218530 H 20.66072488 24.09607655 15.58260184 H 23.20100036 21.57348641 12.83487976 H 22.66737921 23.05703000 13.64524957 H 23.23940660 21.69792696 14.61060641 C 22.17079942 21.81081063 18.32759034 C 22.18118430 23.19648541 18.49719154 H 22.59276036 21.16286869 19.09607702 H 22.61069304 23.63488036 19.39783806 H 21.63845386 25.10031138 17.63467666 NAME = C24H35ClN2O3:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C24H35ClN2O3/c1-15-12-17-18(13-20(15)25)24(14-19(17)23(6,7)26-16(2)28)8-10-27(11-9-24)21(29)30-22(3,4)5/h12-13,19H,8-11,14H2,1-7H3,(H,26,28)/t19-/m1/s1 # SMILES : CC(=O)NC([C@@H]1CC2(c3c1cc(C)c(c3)Cl)CCN(CC2)C(=O)OC(C)(C)C)(C)C # Smarts: Unknown # Reference code: TIXCUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.87567128 30.24029045 33.74035621 H 35.69399628 29.51831278 33.58743151 C 32.94380397 31.03301519 30.00475621 C 34.10280916 30.38471180 32.44386103 C 33.21244594 29.50337286 31.82950018 H 32.97196040 28.54774549 32.29381172 C 32.60494498 29.80776317 30.60240751 C 31.63984701 28.84835634 29.96663544 H 30.64756753 29.30277788 29.83377517 H 31.52657000 27.94944276 30.58420002 H 31.97895596 28.53928343 28.96777238 H 34.02005035 25.60406363 33.23275687 C 33.86161468 25.90610973 34.27650676 H 32.78347309 25.91726356 34.48103677 H 34.33995617 25.15134500 34.91136659 C 34.96268710 29.78782155 36.24611559 H 34.43832577 29.32195105 37.09084936 H 35.16970612 30.83212600 36.51080697 H 35.91390854 29.26397336 36.09926358 C 34.08910039 29.70149361 34.98015386 C 32.77392061 30.46140364 35.19840842 H 32.11229535 30.38050181 34.32582584 H 32.96171264 31.52681360 35.37397238 H 32.24874010 30.07155061 36.08187194 C 34.55239530 27.24231552 34.50207436 N 33.70827699 28.28832517 34.75277938 H 32.71869364 28.07907514 34.80111874 O 35.77625466 27.35261229 34.43521133 C 36.38549273 34.64310376 33.26995184 H 36.20182156 35.72141568 33.23554625 C 35.22258182 33.86357877 32.64812553 H 35.04316871 34.27031898 31.64077957 H 34.30300126 34.03158720 33.22894791 C 37.99874313 32.97589307 32.46762969 C 36.87351040 32.14093588 31.84757199 H 36.77054269 32.42071144 30.78769560 C 35.50575541 32.35052078 32.55628170 C 35.47228728 31.65502168 33.94718771 C 34.43321908 31.58512984 31.80372489 C 33.85541642 31.91637643 30.58133542 H 34.09957163 32.84403390 30.06470629 Cl 32.21744084 31.47879144 28.47746451 N 37.62213917 34.38266303 32.54473547 O 37.74768347 36.53655839 31.76332322 H 36.52698652 34.35554234 34.32624744 H 36.45958696 31.61427701 34.42317012 H 34.82590245 32.24549835 34.61421528 C 39.08959792 36.35507945 29.06431640 H 38.59701978 35.52398305 28.54190925 H 39.69667753 36.90371205 28.33138796 H 38.32367658 37.02854465 29.46100375 C 39.99297352 35.82159848 30.17943434 C 41.05797943 34.88457619 29.60692295 H 41.67872765 34.46637474 30.40979274 H 41.71003331 35.43162379 28.91400678 H 40.59124728 34.05457180 29.06082474 C 40.64293829 36.94459741 30.99185633 H 39.89002815 37.62167477 31.40693889 H 41.31835257 37.52132784 30.34531125 H 41.23678655 36.52542221 31.81503464 C 38.16631493 35.38491916 31.77988943 H 38.22443279 32.62047964 33.48830902 H 38.91602748 32.88445559 31.88179532 O 39.23277704 34.91967703 31.06706088 NAME = C10H10N4S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H10N4S/c1-8-12-13-10(15)14(8)11-7-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15)/b11-7+ # SMILES : Cc1n[nH]c(=S)n1/N=C/c1ccccc1 # Smarts: Unknown # Reference code: XEZBEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 41.44917144 31.53786414 21.72458623 H 40.94934413 28.05185608 30.16125947 S 43.82617243 29.47832132 24.04110454 N 41.30166150 30.70204192 23.78281525 C 42.58621021 30.33401864 23.33155990 N 42.59164897 30.87843887 22.08226246 C 40.67282413 31.42242627 22.76973725 C 39.30381345 31.97429342 22.88630591 H 39.05584014 32.49083888 21.95390071 H 38.57152150 31.17712118 23.06965953 H 39.23273912 32.67855708 23.72555396 N 40.62314266 30.49158366 24.95065822 C 41.17930927 29.82236463 25.90833939 H 42.19049367 29.41229584 25.81423262 C 40.45450179 29.59860463 27.15457332 C 39.15244477 30.08499609 27.37745705 H 38.65947834 30.65345887 26.59001371 C 38.51165665 29.84032795 28.58581617 H 37.50335559 30.22021090 28.75110536 C 39.15418877 29.10851655 29.59191847 H 38.64656787 28.91986705 30.53777499 C 40.44504826 28.62182784 29.38130619 C 41.09096755 28.86519173 28.17080839 H 42.10006197 28.48715470 28.00114059 NAME = C20H26O4(2):GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H26O4/c1-19(2,3)17(23)11-15(21)13-7-9-14(10-8-13)16(22)12-18(24)20(4,5)6/h7-12,23-24H,1-6H3/b17-11-,18-12- # SMILES : O=C(c1ccc(cc1)C(=O)/C=C(/C(C)(C)C)\O)/C=C(/C(C)(C)C)\O # Smarts: Unknown # Reference code: TIYZOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.45932060 38.26243544 36.87959596 H 33.38326511 38.59476163 38.25625366 H 34.64823681 37.34834952 38.39287592 C 35.30002650 39.48294767 40.04420227 H 35.55204732 38.51850166 40.49994726 H 34.27939817 39.75504096 40.34605214 H 35.98741561 40.24146865 40.44315049 H 35.05125880 40.76462728 36.80603979 C 35.38802870 39.41069998 38.50265821 C 36.80043768 38.98136565 38.13427442 C 37.68078715 39.71287146 37.35115674 H 37.37934295 40.67847208 36.96549664 C 38.98664277 39.19577923 37.08456941 C 39.96329625 39.95493801 36.25205509 O 37.16657165 37.81399104 38.62569746 H 38.15977229 37.69288898 38.27663416 O 39.35245199 38.07565196 37.56275126 C 40.55814985 41.74414517 34.72407272 H 40.28753763 42.61426885 34.12829812 C 35.01690382 40.77479609 37.90406445 H 35.67634439 41.57559546 38.26562613 H 33.99153929 41.03512729 38.19857805 C 39.60783143 41.07755722 35.48601978 H 38.57731479 41.42890490 35.46806271 C 46.83909614 40.48920387 33.04793555 H 46.17965555 39.68840451 32.68637387 H 47.86446066 40.22887264 32.75342195 C 42.24816858 40.18644287 35.46598024 H 43.27868522 39.83509520 35.48393732 C 41.29785016 39.51985493 36.22792731 H 41.56846238 38.64973125 36.82370191 C 47.44336862 42.93016191 32.97707389 H 47.39667939 43.00156450 34.07240405 H 48.47273489 42.66923829 32.69574636 H 47.20776321 43.91565044 32.55912410 C 46.55597352 41.78105229 30.90779772 H 46.30395276 42.74549831 30.45205273 H 47.57660185 41.50895895 30.60594786 H 45.86858439 41.02253135 30.50884948 H 46.80474115 40.49937268 34.14596021 C 46.46797129 41.85329999 32.44934178 C 45.05556235 42.28263438 32.81772563 C 44.17521283 41.55112856 33.60084325 H 44.47665702 40.58552795 33.98650337 C 42.86935722 42.06822081 33.86743055 C 41.89270376 41.30906209 34.69994494 O 44.68942834 43.45000891 32.32630244 H 43.69622769 43.57111100 32.67536581 O 42.50354807 43.18834814 33.38924877 NAME = C22H28NO4P:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C22H28NO4P/c1-21(2)22(3,4)27-28(26-21,23(5)6)24-19(17-13-9-7-10-14-17)20(25-28)18-15-11-8-12-16-18/h7-16H,1-6H3 # SMILES : CN(P12(OC(=C(O1)c1ccccc1)c1ccccc1)OC(C(O2)(C)C)(C)C)C # Smarts: Unknown # Reference code: TMAPOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.82321866 19.13469676 30.41610636 C 14.45622207 20.30282031 30.85155757 C 8.16767303 23.37451451 30.42976009 H 11.97728052 18.01478617 30.40779926 H 14.36478298 18.40930123 29.80934726 H 15.49231931 20.49817000 30.57406653 H 8.09542358 22.32737068 30.11176965 H 7.67689717 24.00042800 29.67305857 H 9.23186704 23.63642010 30.46671696 P 9.43784634 23.05183870 33.49528726 O 9.13916654 24.61528650 33.07605287 O 10.30683743 22.00195364 32.52292059 O 8.05531439 22.53917562 32.69867039 O 10.93172002 23.65695664 34.09457922 N 8.94330111 22.47059012 34.99135805 C 12.00727564 22.89210997 33.72725835 C 11.67139589 21.96712074 32.78827253 C 13.25943073 23.20436582 34.41199684 C 13.50058569 24.52426470 34.83696781 C 14.67511281 24.84864113 35.51254518 C 14.21266010 22.21535121 34.71726589 C 12.42715825 21.01057272 31.99182133 C 11.79238121 19.84183484 31.52757093 C 13.76737216 21.23510947 31.62080633 C 7.82032761 24.86407886 32.52095228 C 7.49164368 23.51317770 31.80179145 C 5.99940577 23.21618921 31.67867719 C 6.87261806 25.18785853 33.68184330 C 7.74197397 21.66583842 35.21930341 C 9.72484824 22.56747402 36.22750095 H 14.02310264 21.18033603 34.43670458 H 10.74808780 19.67143865 31.78403229 H 14.26394967 22.15473402 31.92599375 H 5.49439305 23.99384826 31.08975289 H 5.51780077 23.15323981 32.66071397 H 5.85437231 22.25733443 31.16509834 H 6.71882489 24.32409492 34.33936079 H 7.08937625 22.16046659 35.95875859 H 8.02428422 20.68236272 35.63033996 H 7.18537913 21.51347204 34.29658509 H 9.04674540 22.84331890 37.04995347 H 10.18820833 21.59948841 36.48302351 H 10.50461021 23.32386969 36.15488554 C 7.94697891 26.06685423 31.59233237 H 12.75556318 25.28997270 34.62628575 H 14.84834935 25.87815196 35.82682111 H 7.00555380 26.23835117 31.05287197 H 8.75002230 25.92628980 30.86123023 H 8.17147879 26.96841535 32.17617432 H 5.89483120 25.52910004 33.31811349 H 7.31469750 25.99430456 34.28008133 C 15.62643553 23.86440181 35.78729896 C 15.38505678 22.54593319 35.39028337 H 16.54395249 24.11885957 36.31752839 H 16.10972621 21.76480258 35.62095132 NAME = C21H24N3OP:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C21H24N3OP/c25-26(22-16-19-10-4-1-5-11-19,23-17-20-12-6-2-7-13-20)24-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H3,22,23,24,25) # SMILES : O=P(NCc1ccccc1)(NCc1ccccc1)NCc1ccccc1 # Smarts: Unknown # Reference code: TOKXIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.53024659 57.50455508 49.28344578 C 50.15319514 58.56748607 51.61236217 C 51.35706156 58.05573888 52.11454786 H 52.27269218 58.16951059 51.53568280 C 48.98333491 58.41166700 52.36442109 H 48.04398412 58.80967386 51.97670977 C 51.38809166 57.40450742 53.34629390 H 52.33304706 57.01725892 53.72838485 C 50.21546733 57.25175238 54.09142916 H 50.24135904 56.74309834 55.05528646 C 49.01221219 57.75647441 53.59770737 H 48.09362558 57.64276508 54.17397310 P 50.29924093 58.73337756 47.55972963 N 50.17740074 58.28196531 49.17211084 N 51.87497416 59.30175503 47.48088405 H 52.04300283 59.86451609 46.65254048 N 49.50756371 60.17536158 47.18151407 H 49.76228928 60.96345573 47.77479344 C 50.10440987 59.25706047 50.27124818 H 50.96140695 59.93771676 50.17046494 H 49.18424035 59.86511015 50.21495536 C 52.98954860 58.42703334 47.86005574 H 52.62923127 57.39505179 47.97832432 H 53.71061114 58.39816495 47.02793928 C 53.71218864 58.83938381 49.12864275 C 53.66874124 60.14987269 49.61257701 H 53.07863036 60.89248030 49.07530556 C 48.06967064 60.13571518 46.85796142 H 47.81344835 61.07954552 46.35523612 H 47.92955892 59.32504630 46.13254729 C 47.17500915 59.92287576 48.06250683 C 46.78211748 58.63088122 48.43792412 H 47.08353560 57.78372495 47.81963010 C 46.02910430 58.42484569 49.59419821 H 45.73379491 57.41386453 49.87568087 C 45.65090976 59.50978447 50.38863164 C 46.02524239 60.80263309 50.01733904 H 45.72498438 61.65506985 50.62691928 C 46.78088801 61.00425642 48.86142479 H 47.06788793 62.01811327 48.57353949 H 45.06014723 59.34880031 51.29044058 C 54.46170949 57.88801402 49.83239480 H 54.49347417 56.85730412 49.47375973 C 55.14986801 58.23715374 50.99435288 H 55.72069610 57.48106336 51.53377826 C 55.09377389 59.54762098 51.47454747 H 55.62040597 59.82050560 52.38871505 C 54.35122589 60.50230648 50.77867245 H 54.29858259 61.52688850 51.14761840 NAME = C16H38N6P2S2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C16H38N6P2S2/c1-11-17-14-13-15(25)22(12-2)23(18(3)4,19(5)6)16(14)24(26,20(7)8)21(9)10/h13,17,23-24H,11-12H2,1-10H3 # SMILES : CCNC1=CC(=S)N(P([C]1P(N(C)C)(N(C)C)[S])(N(C)C)N(C)C)CC # Smarts: Unknown # Reference code: TOLMAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.51575300 33.29716118 38.14248781 H 28.57526970 33.69520314 37.72342014 H 29.37311237 32.20682249 38.24652069 S 25.35971438 32.11373394 41.08606786 P 28.32025049 34.47426494 43.09758193 N 27.07685356 33.41247838 42.70783171 N 29.03708436 34.00302560 44.51057686 N 27.53045487 35.90518615 43.49379035 C 29.41920685 34.48197859 41.75485429 C 28.98290948 33.82679991 40.52779263 C 27.76295623 33.15264649 40.40559010 C 26.80142850 32.93202499 41.40485815 C 26.14861799 33.08495368 43.81449230 C 26.42108035 31.72526805 44.44828199 C 28.66292086 34.42758304 45.85076113 C 26.42973832 36.32527867 42.62246870 C 28.21809745 37.04597461 44.10327013 C 29.38512392 37.14898865 40.05904687 H 27.50511898 32.72733856 39.44213534 H 26.20928491 33.88968079 44.55860296 H 25.14056910 33.09695890 43.37706836 H 25.68236248 31.53162265 45.23835924 H 27.42133447 31.67357804 44.89589269 H 29.70599633 32.08284547 45.06897906 H 27.79358432 35.08924369 45.82245147 H 29.50010438 34.95808978 46.33338408 H 28.40624417 33.54911866 46.46429651 H 25.93085874 35.46450336 42.16735101 H 26.78370678 36.99082444 41.81682073 H 25.68942526 36.87499240 43.22191934 H 29.15531712 36.73881623 44.57498397 H 27.56114940 37.51577670 44.85231814 H 28.47369199 37.79906358 43.34067566 H 28.75106808 36.25915693 40.01769385 H 28.73460936 38.03113020 40.16578669 N 29.78715355 33.90203450 39.42966367 C 30.66805762 33.58078345 37.18567890 H 31.61222095 33.16544830 37.56625965 H 30.70688491 34.33445599 39.58334064 H 30.80479260 34.66120175 37.03692533 H 30.47371638 33.12743202 36.20612089 H 29.92102348 37.23948435 39.09622745 S 31.60329537 35.93944313 43.64766390 P 30.79101333 35.62126516 41.88115288 N 30.29004547 37.08526716 41.19770857 N 31.95931317 34.96105788 40.77385248 C 30.04775571 32.94986406 44.48106317 C 30.94310927 38.34963152 41.50984051 C 32.55244996 33.69117302 41.21643379 C 32.97409485 35.90403076 40.29485985 H 30.21989361 32.62637085 43.45002978 H 30.99887205 33.32197356 44.88800764 H 31.58279718 38.22240175 42.38942642 H 30.18246505 39.11547455 41.73288024 H 31.55689715 38.71831814 40.66835606 H 31.76034867 33.00791182 41.54425345 H 33.26022002 33.83218669 42.05059909 H 33.08046729 33.22923403 40.36956561 H 32.49526144 36.77194116 39.82934642 H 33.58250077 35.40137484 39.53031373 H 33.64432223 36.25472882 41.09950390 NAME = C20H16N2O2(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H16N2O2/c23-19-10-3-1-8-17(19)21-13-15-6-5-7-16(12-15)14-22-18-9-2-4-11-20(18)24/h1-14,23-24H/b21-13+,22-14+ # SMILES : Oc1ccccc1/N=C/c1cccc(c1)/C=N/c1ccccc1O # Smarts: Unknown # Reference code: QIVDEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 56.52036075 60.20045301 69.33705081 H 56.38311994 61.08500307 68.91868673 H 53.94676800 63.09881915 63.70689003 N 56.71429089 62.75391016 69.93332544 C 56.89168147 60.50451282 70.60105318 C 57.02127197 61.87094329 70.96767987 C 57.39279952 62.18796214 72.28537280 H 57.46057740 63.23066456 72.59644326 C 57.64769195 61.17838920 73.20635083 H 57.92586354 61.43195076 74.22846013 C 57.53129129 59.83458611 72.82261775 H 57.73026777 59.04582352 73.54794962 C 57.15110300 59.49203860 71.52834632 H 57.04785925 58.45250978 71.22072680 C 52.80227331 63.63457261 61.96931466 C 52.27427452 64.68153276 61.19981916 H 51.71271347 64.45638587 60.29326126 C 52.46721717 66.00856588 61.57165846 H 52.06976324 66.83066401 60.97827111 O 53.39352616 67.57556257 63.11634441 H 53.93884469 67.48612773 63.93558148 N 54.42381718 65.70231648 64.64612495 C 56.62588758 64.93285691 68.89894046 C 55.89761553 64.51976863 67.77119178 H 55.57957668 63.47910771 67.70215475 C 55.57145988 65.41907035 66.75074294 C 55.98776876 66.76315634 66.86157635 H 55.74032298 67.45966587 66.06231678 C 56.70361342 67.18263083 67.97521667 H 57.02160325 68.22179380 68.05660998 C 57.02127437 66.27797880 68.99095642 H 57.58512399 66.61099311 69.86379010 C 54.80815204 64.93386642 65.60515888 H 54.57170584 63.85651110 65.61996457 C 53.71957523 65.24700798 63.53205244 C 53.52037082 63.91652613 63.12549717 C 53.19079927 66.29545821 62.73223942 C 56.98276422 64.01285300 69.97323768 H 57.51357105 64.46757179 70.82688459 NAME = C26H28BrN2O6S:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C26H28BrN2O6S/c1-5-6-11-21-22(27)20-10-8-7-9-18(20)16-29(21)24(26(31)35-4)23(25(30)34-3)28-36(32,33)19-14-12-17(2)13-15-19/h7-10,12-16,20H,5-6,11H2,1-4H3 # SMILES : CCCCC1=C(Br)[C@H]2C(=CN1/C(=C(/C(=O)OC)\[N]S(=O)(=O)c1ccc(cc1)C)/C(=O)OC)C=CC=C2 # Smarts: Unknown # Reference code: TUCTAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 127, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.15487110 40.49689881 46.09169285 O 38.93287672 41.90771134 51.60625292 O 38.91325978 41.23369627 48.59453075 C 39.24334126 42.93428954 50.78839407 C 37.57296191 41.92349333 52.08877258 H 37.47937959 41.03951891 52.72567108 H 37.39151282 42.83958184 52.66396039 H 36.87382744 41.87006554 51.24558573 O 38.49707711 43.81128611 50.42502444 O 40.78496255 40.68589279 47.39777188 C 39.93523748 39.88486490 46.56139153 H 40.59455943 39.45573905 45.80072935 C 42.88097773 42.86400041 47.98061468 C 44.22969146 42.94775796 47.62066752 C 46.93567249 43.11980313 46.97211214 H 47.99159641 43.19384356 46.71325068 C 46.54589984 42.26597404 47.98352391 H 47.28255659 41.67010503 48.51773416 Br 45.89000367 40.24405689 50.35508970 N 42.45085530 42.04735926 48.94199240 C 44.48898156 39.60175377 55.31026058 H 45.23570844 39.14785743 54.64328030 H 45.02632650 39.95154033 56.20419315 H 43.79479359 38.81361050 55.62636464 C 43.76568811 40.73614968 54.63468987 C 44.48081222 41.75502365 53.98425637 H 45.57157176 41.71739588 53.96604940 C 43.82378912 42.81343360 53.36391787 H 44.37931733 43.60572662 52.86408404 C 42.42715631 42.86276625 53.38385411 C 41.69377123 41.86554459 54.02549914 H 40.60619340 41.91915521 54.02739739 C 42.36668870 40.81284167 54.64615991 H 41.79248869 40.03271504 55.14876198 C 40.70824677 42.85565702 50.37649891 C 41.03446675 42.07665709 49.25779759 C 40.12066976 41.32889365 48.43177685 C 45.18153141 42.15616145 48.34010855 C 44.66941098 41.32004709 49.37018791 C 43.32282291 41.25124685 49.68470145 C 42.74673483 40.34397530 50.71999978 H 43.47725461 40.24977431 51.53079745 H 41.85142433 40.80354517 51.14802299 C 42.38082222 38.95387895 50.15480859 H 41.69180267 39.08487190 49.30917903 H 43.28469149 38.47098852 49.74962423 C 41.73272951 38.04618308 51.20700815 H 41.35440165 37.14734115 50.69633822 H 40.84754005 38.55566129 51.62068199 C 42.66898758 37.62754807 52.34215309 H 42.16590028 36.94128863 53.03644721 H 43.55980355 37.11252611 51.95339855 H 43.01072457 38.48942314 52.92895764 H 42.11253535 43.46933652 47.50618660 C 44.65753724 43.81842415 46.58587379 H 43.91405022 44.41583575 46.05852802 C 45.99270644 43.90296006 46.26707971 H 46.32743726 44.57227199 45.47598821 S 41.57286250 44.16236412 52.49000009 N 41.68593720 43.51279663 50.98209229 O 40.21739349 44.24744907 53.01718760 O 42.41837344 45.34034040 52.49830671 NAME = C18H32O7SSi:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C18H32O7SSi/c1-16(2,3)27(6,7)22-9-13-18(8-12(19)10-26(20,21)11-18)14-15(23-13)25-17(4,5)24-14/h13-15H,8-11H2,1-7H3/t13-,14+,15-,18+/m1/s1 # SMILES : O=C1CS(=O)(=O)C[C@@]2(C1)[C@@H](CO[Si](C(C)(C)C)(C)C)O[C@H]1[C@@H]2OC(O1)(C)C # Smarts: Unknown # Reference code: TUDSOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 65.09400485 73.45077029 79.60771667 O 66.41304452 73.51375463 75.18725436 O 65.61043728 71.46582931 74.34200582 O 63.73707311 71.86261426 75.59671044 O 61.61318638 73.00070155 78.34290182 O 65.82699377 74.16080279 80.64117789 O 65.09470106 71.99572906 79.58228151 C 66.05422367 72.17072738 75.47988083 C 64.83242610 72.22959692 76.42885473 C 64.71691629 73.73159155 76.80849256 C 65.29585690 74.35800975 75.50389067 C 64.23680625 71.05715693 74.52105566 C 64.18899732 69.57382047 74.88710181 C 63.44827126 71.39279082 73.26762483 C 63.26090730 74.18468020 77.04848649 C 62.63854473 73.64980100 78.32668702 C 63.36392706 73.99854396 79.62475155 C 65.63292261 74.07954698 77.99918739 C 65.75484570 75.80970473 75.52927915 H 64.91653159 71.56923632 77.30261201 H 64.51963963 74.27022266 74.72184657 H 63.15085824 69.25414098 75.04005662 H 64.63215094 68.97215081 74.08409533 H 64.75155747 69.38416472 75.80997817 H 63.83847881 70.82679604 72.41353043 H 62.39075240 71.13723217 73.40595102 H 63.53370381 72.46327528 73.04956674 H 63.24175271 75.28714465 77.10489992 H 62.63378803 73.87113944 76.20851912 H 63.39043798 75.08653000 79.77936975 H 62.89180878 73.50329705 80.48066723 H 65.71081033 75.16598484 78.14030359 H 66.64985083 73.68265947 77.87556973 H 65.33448425 74.08858288 72.47007674 H 64.46805160 76.39390183 71.68757360 O 65.78738270 76.36888398 74.23556790 C 65.30141291 76.39360899 70.97077791 H 65.04052880 76.40365011 76.12659347 H 66.73684129 75.87086889 76.02867964 H 66.44932315 78.85673611 72.60435976 H 65.51734288 77.43829009 70.70534148 H 67.37921769 75.30547134 69.55304979 C 66.53916123 75.66844053 71.53370687 C 66.18543316 74.19186336 71.78506237 H 66.95628829 71.68576556 75.87650581 H 68.48462656 74.65238312 74.09600473 H 67.01797884 73.62109559 72.21709978 H 65.90498597 73.70255486 70.83701509 H 68.58241488 75.20489109 70.84857921 Si 67.07964603 76.50464287 73.16667636 C 67.36853126 78.34524090 72.91877513 C 68.62927262 75.71824699 73.88245185 C 67.69010244 75.75199887 70.51235274 H 67.70256338 78.80400403 73.85998187 H 68.14128745 78.53642838 72.16148285 H 68.93296273 76.21612013 74.81432616 H 69.46229614 75.82408277 73.17385175 H 67.98932901 76.78939993 70.30314522 NAME = C9H13N5O3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C9H13N5O3/c1-5(15)10-8-12-7(4-17-3)13-9(14-8)11-6(2)16/h4H2,1-3H3,(H2,10,11,14,15,16) # SMILES : COCC1=[N]=C(N=C([N]1)NC(=O)C)NC(=O)C # Smarts: Unknown # Reference code: TUHHOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.43547001 14.37801967 30.03069961 O 14.74386973 11.04333786 24.56007714 N 14.49519515 13.12962388 26.23877850 N 13.58459827 14.02851100 28.13468756 C 14.40549915 14.20987337 27.04717144 C 13.20150482 14.85887532 29.20946903 C 13.73809985 16.25867362 29.29246104 C 14.92490542 9.98720410 23.63143969 H 13.16135317 13.10290217 28.17625454 H 13.31792209 16.72111209 30.18975289 H 13.48178150 16.84112042 28.39926947 H 14.31856588 9.14594789 23.98403799 O 15.96737877 18.06922133 27.16401613 N 15.02691981 15.38122690 26.87287492 N 15.97058255 14.42758881 24.89480745 N 16.49602802 16.57552118 25.47412685 C 15.79040669 15.42220256 25.78183478 C 15.29008923 13.30731937 25.18768722 C 16.57037693 17.80684404 26.14281913 C 17.50795312 18.78167096 25.45033511 C 15.48160048 12.18211496 24.20227643 H 14.83416082 16.26739945 29.32839784 H 17.03972987 16.47065564 24.62223233 H 18.54870375 18.43736041 25.53640096 H 17.27496220 18.88274959 24.38129744 H 16.56845682 11.96589899 24.14619994 H 15.19216246 12.56026214 23.20015405 H 15.98291037 9.67131091 23.57455766 H 17.41682008 19.75631451 25.93607237 NAME = C28H18N4O2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C28H18N4O2/c1-3-11-19(12-4-1)25-29-31-27(33-25)23-17-9-7-15-21(23)22-16-8-10-18-24(22)28-32-30-26(34-28)20-13-5-2-6-14-20/h1-18H # SMILES : c1ccc(cc1)c1nnc(o1)c1ccccc1c1ccccc1c1nnc(o1)c1ccccc1 # Smarts: Unknown # Reference code: TUHXID01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.85833425 23.78903579 28.65665255 C 39.67560772 23.26375390 29.64907126 H 38.76098118 25.09357261 26.93359331 H 37.80899201 23.49971079 28.60944485 H 39.28315495 22.56391564 30.38488812 C 39.69558308 27.17430541 32.38618286 C 38.68854297 26.59907168 31.59327407 C 37.35525672 26.70718351 31.97996429 C 37.01453316 27.38534288 33.15214596 C 38.01609848 27.95802392 33.94206024 C 39.35115685 27.85586397 33.56609164 H 38.95483483 26.06550071 30.68250200 H 36.57802705 26.25636410 31.36323380 H 35.96997687 27.46649363 33.45218621 H 37.75316418 28.48600430 34.85832875 O 43.16243935 23.10023359 30.84529428 O 41.41256054 26.41426685 30.84529408 C 41.57578968 24.53173886 28.79501302 C 42.99921054 24.98276037 28.79501344 C 40.73464567 25.03575827 27.79403296 C 43.84035444 24.47874192 27.79403279 C 45.18466294 24.83682232 27.71993797 C 45.71666583 25.72546398 28.65665314 C 44.89939210 26.25074615 29.64907152 C 41.03413014 23.62002346 29.73219801 C 43.54087002 25.89447531 29.73219899 C 41.79772141 23.02864628 30.82172363 C 42.77727873 26.48585200 30.82172491 H 41.15103885 25.74020050 27.07420896 H 43.42396144 23.77429968 27.07420872 H 45.81401916 24.42092748 26.93359372 H 46.76600806 26.01478908 28.60944545 H 45.29184480 26.95058442 30.38488842 N 42.41642008 22.01197408 32.62806026 N 42.15858041 27.50252261 32.62806277 N 41.32818728 22.38713450 31.86447433 N 43.24681184 27.12737108 31.86447086 C 43.48315098 22.44909224 32.00573435 C 41.09184875 27.06540955 32.00573340 C 44.87941676 22.34019544 32.38618326 C 45.88645685 22.91542843 31.59327400 C 47.21974320 22.80731593 31.97996378 C 47.56046683 22.12915673 33.15214552 C 46.55890149 21.55647635 33.94206026 C 45.22384316 21.65863616 33.56609157 H 45.62016504 23.44899925 30.68250184 H 47.99697299 23.25813470 31.36323291 H 48.60502317 22.04800581 33.45218557 H 46.82183581 21.02849597 34.85832876 H 44.43394458 21.22014655 34.17390138 H 40.14105546 28.29435386 34.17390123 NAME = C26H22Cl4N2S2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C26H22Cl4N2S2/c27-16-7-3-8-17(28)21(16)31-14-15-6-5-13-26-23(15)34-25(12-2-1-11-20(25)33-26)24(26)32-22-18(29)9-4-10-19(22)30/h3-4,7-11,14,24,32H,1-2,5-6,12-13H2/b31-14+/t24-,25+,26+/m0/s1 # SMILES : Clc1cccc(c1N[C@@H]1[C@]23CCCC(=C3S[C@]31CCCC=C3S2)/C=N/c1c(Cl)cccc1Cl)Cl # Smarts: Unknown # Reference code: TUPMUM01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.09228063 46.56732342 32.26596031 C 20.86485278 48.56916418 31.96539096 H 20.47892578 48.66507796 30.95221107 C 21.55937115 49.62279228 32.55311838 H 21.70922014 50.56017222 32.02119680 H 23.85100024 45.83859224 34.77283713 C 23.46646370 47.56346264 38.54309924 C 22.76300501 47.59234678 39.68522768 H 22.45616973 46.65825416 40.15976706 C 22.34758266 48.88032679 40.34152048 H 21.25421759 49.00179987 40.23005151 H 22.52168500 48.81225149 41.42680938 C 23.07318635 50.10471176 39.77184220 H 22.56117230 51.02528960 40.08387844 C 23.16008747 50.05128700 38.24262709 H 23.65747677 50.94440469 37.84077597 H 22.15015213 50.02118973 37.80348394 C 23.74464092 48.40432669 36.28702355 H 24.16927275 49.18496962 35.64754420 N 22.36504821 48.15821163 35.90969422 H 22.01870738 47.29252353 36.32946368 C 21.90610183 48.31642750 34.60731211 C 21.16418016 47.28617528 33.97672905 Cl 20.87808684 45.80677333 34.85893796 C 22.04436507 49.50655757 33.85363767 Cl 22.76945077 50.92718861 34.56261561 Cl 31.06230004 49.14987160 34.40087717 C 31.60460668 48.77456766 36.00985410 C 32.83952591 49.24925978 36.44003437 H 33.44742557 49.84350452 35.76073648 C 33.27688428 48.95524225 37.73069940 H 34.24577334 49.31596860 38.07260506 C 32.47643619 48.19816597 38.58296597 H 32.80401803 47.95510458 39.59181924 C 31.23527210 47.74056547 38.14422970 Cl 30.27629212 46.77308552 39.23175493 C 30.75641166 48.00915460 36.84110241 N 29.58523503 47.46878203 36.32988734 C 28.43015804 47.83451966 36.77099234 H 28.33429129 48.63168247 37.52879859 C 27.20837828 47.24589247 36.28582291 C 27.29463544 46.16487164 35.23416704 H 27.63194982 46.62749915 34.29036715 H 28.09960876 45.46996193 35.51160930 C 25.97872096 45.41589696 35.01794255 H 26.02856734 44.83187690 34.08893611 H 25.82404248 44.69095451 35.83281724 C 24.78777665 46.37663719 34.96715956 H 24.92341727 47.09801153 34.14385961 C 24.67888646 47.16410969 36.26481601 S 23.96837752 46.11383482 37.65524934 H 24.08937800 50.15447165 40.19392776 C 23.88466256 48.79731682 37.77549345 S 25.73703536 48.96939786 37.92681898 C 26.00290276 47.68758127 36.74866802 NAME = C15H6Cl2N2O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H6Cl2N2O2/c16-7-5-9(17)12-11(6-7)19-14(13(12)20)18-10-4-2-1-3-8(10)15(19)21/h1-6H # SMILES : Clc1cc(Cl)c2c(c1)n1c(C2=O)nc2c(c1=O)cccc2 # Smarts: Unknown # Reference code: TUQGAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.51481444 35.31718366 34.86486774 H 8.68761190 35.81230677 33.85107260 H 10.87742819 34.62599875 34.10545129 C 9.64217063 37.08525312 36.86236678 C 8.86464919 36.86514506 35.73277896 H 9.32315067 37.76686932 37.64990860 H 7.91140023 37.38054170 35.62051940 Cl 17.32640489 33.80537143 39.18740621 O 15.16808312 33.64488931 36.78173386 N 12.51940083 34.84527963 36.09299416 C 14.56888944 34.44169838 37.47721079 C 16.03479983 34.86392199 39.61857630 C 16.10809523 35.56374333 40.82492569 N 12.88024428 35.92157924 38.19655454 C 11.31622979 35.52775108 36.00253168 C 13.22210931 35.06544863 37.14884160 C 14.92656158 35.02884017 38.78428961 C 13.89584392 35.90777694 39.18377582 H 16.96665285 35.44143667 41.48009992 Cl 15.17057628 37.28159656 42.67556466 O 11.39129949 37.41499168 39.13625179 C 15.06324307 36.42182219 41.17646391 C 13.93163389 36.62007514 40.37315429 C 11.68146544 36.66662827 38.21179075 C 10.86863901 36.42383032 37.00970697 H 13.12961857 37.29047172 40.66209920 NAME = C36H16:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C36H16/c1-2-14-30-16-4-6-18-32-20-8-10-22-34(32)26-28-36-24-12-11-23-35(36)27-25-33-21-9-7-19-31(33)17-5-3-15-29(30)13-1/h1-2,7-14,19-24H # SMILES : c1ccc2c(c1)C#CC#Cc1ccccc1C#CC#Cc1c(C#Cc3c(C#C2)cccc3)cccc1 # Smarts: Unknown # Reference code: TUQJOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 19, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 62.07432304 45.56605975 47.27395912 C 60.72683350 45.29989343 47.53924410 H 63.93040706 46.34449466 48.05697238 H 62.49803610 45.32623053 46.29919194 H 60.09563942 44.85155836 46.77260337 C 63.88701038 47.48672672 51.40613531 C 63.18721802 47.01933199 50.52389280 C 62.35976998 46.45700501 49.52081016 C 60.18705685 45.60923455 48.78209390 C 60.98155394 46.19247589 49.78944568 C 60.42708280 46.52641402 51.04178470 C 59.96054030 46.85599055 52.12779549 C 59.46485192 47.27347126 53.30888395 C 59.02773783 47.69831717 54.37415003 C 58.55686276 48.29309932 55.56146184 C 57.90999101 47.53815585 56.55828423 C 57.44814581 48.14249456 57.72231316 C 57.62022833 49.51773203 57.91754104 C 58.25386618 50.28779561 56.94852168 C 58.73286151 49.70200508 55.76132708 C 59.37281485 50.46763216 54.76661242 C 64.23805082 50.32324181 51.80451893 H 59.13825607 45.41060039 48.99717116 H 57.77922223 46.46898038 56.39850785 H 56.95106904 47.54046588 58.48228784 H 57.25764146 49.98993028 58.83002649 C 63.06727248 53.66941701 48.41531673 H 63.56678306 54.05825564 47.52846605 H 64.66004222 52.29116103 48.89231931 C 59.93399871 51.05041884 53.84369579 C 60.55312582 51.64417983 52.80490384 C 61.11930893 52.13727629 51.83435254 C 61.77716625 52.65864940 50.70178860 C 61.17617253 53.66485163 49.91918962 C 61.81339609 54.16413610 48.78941956 C 63.68277306 52.67955905 49.17501691 C 63.06138337 52.15907417 50.32383573 C 63.69914307 51.16551045 51.10688583 H 58.39076213 51.35845346 57.09242387 H 60.19792304 54.03962961 50.21629132 H 61.33124358 54.94029180 48.19591268 C 64.87289010 49.38190808 52.65335807 C 65.68170221 49.82747657 53.71562063 C 66.30672778 48.92254097 54.56654645 C 66.13595493 47.54825484 54.37395657 C 65.34115739 47.08508180 53.33117849 C 64.69928133 47.98223453 52.45700963 H 66.92687653 49.28922836 55.38395581 H 66.62188905 46.83617385 55.04032347 H 65.19811595 46.01698084 53.17500138 H 65.80436334 50.89982163 53.85958105 NAME = C28H17F4NO2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C28H17F4NO2/c29-16-5-1-14(2-6-16)23(15-3-7-17(30)8-4-15)24-21-9-10-22(24)26-25(21)27(34)33(28(26)35)20-12-18(31)11-19(32)13-20/h1-13,21-22,25-26H/t21-,22+,25-,26+ # SMILES : Fc1ccc(cc1)C(=C1[C@@H]2C=C[C@H]1[C@@H]1[C@H]2C(=O)N(C1=O)c1cc(F)cc(c1)F)c1ccc(cc1)F # Smarts: Unknown # Reference code: TUTYUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.53812427 34.78891959 27.22370626 H 34.26074726 33.89204592 26.67228347 C 33.82211690 35.96619445 27.03428349 O 34.10923738 36.85949052 34.56040386 C 34.14155960 37.13965616 27.70572723 H 33.57129836 38.04688166 27.51305993 C 35.20657832 37.12337789 28.60580905 F 41.90841087 33.73560878 27.91088633 C 35.25622298 36.54511256 34.32423218 C 35.80534279 35.97722889 33.03071898 H 35.26092598 35.05992069 32.77475974 C 37.31172156 35.77016187 33.27072626 H 37.64247562 34.72876641 33.17309319 C 37.57070511 36.23981786 34.68889003 C 36.96127704 36.43761568 31.04192745 C 37.98358166 36.66110266 32.14813091 H 39.03057170 36.42222507 31.95461585 C 37.07877080 35.92916489 29.80073933 C 35.94403481 35.95192421 28.84110697 C 35.60215074 34.79399147 28.12176829 H 36.17814342 33.88122662 28.27387377 C 38.35380451 35.33932912 29.31396235 C 38.88317981 35.73290693 28.07301864 H 38.34845141 36.47075688 27.47517753 C 40.08059759 35.20539405 27.59703751 H 40.50089780 35.51555098 26.64176579 C 40.74491322 34.25924013 28.37016929 C 40.24627833 33.82431614 29.59158760 H 40.78417857 33.06612961 30.15824791 C 39.04808111 34.36854038 30.05302156 H 38.63278735 34.01206717 30.99519340 O 38.63336874 36.25752248 35.27297949 N 36.33674949 36.67283026 35.23229736 F 34.07039082 36.94563895 39.44583237 C 35.17197009 36.78985591 37.36879662 H 34.46057837 36.03418813 37.04960708 C 35.76082892 36.98119346 31.80558512 H 34.78979337 37.01601000 31.30956686 C 37.66218203 38.10810951 32.48797773 H 38.37726624 38.81212662 32.90743674 C 36.34578114 38.29689749 32.28873329 H 35.76160700 39.18493816 32.51862896 H 35.48765275 38.04364809 29.11767352 F 37.81325520 39.69193263 38.64702016 C 37.10437534 38.21499395 36.95346331 H 37.91372433 38.55782324 36.31612202 C 36.94698496 38.74029670 38.22850401 C 35.93725895 38.33904815 39.09555426 H 35.83402181 38.76845046 40.08892880 C 35.06585123 37.36159845 38.62941782 C 36.20347714 37.23094343 36.53439717 NAME = C23H37NO5SSi:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C23H37NO5SSi/c1-17-10-12-19(13-11-17)30(27,28)24-16-18(29-31(5,6)22(2,3)4)15-21(26)23(24)14-8-7-9-20(23)25/h10-13,18,21,26H,7-9,14-16H2,1-6H3/t18-,21-,23-/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]([C@]21CCCCC2=O)O)O[Si](C(C)(C)C)(C)C # Smarts: Unknown # Reference code: UBUPIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.46521963 36.03251689 32.54766764 O 35.27616180 36.81017271 36.42326685 C 33.89508967 36.49491513 33.83103183 C 35.04980937 35.59765465 34.29749367 C 31.05989155 34.50858470 33.08627935 C 30.94020893 37.50744966 32.46633455 C 31.90328079 35.52087490 30.23184817 C 32.81640291 34.30629506 29.97714027 C 32.44152191 36.74497202 29.46528507 C 30.47898766 35.19897761 29.73884928 H 33.06205906 36.43789943 34.55343554 H 34.66859219 34.67142798 34.75339001 H 35.62083990 35.29526280 33.40772668 H 35.24531489 36.46790189 31.13288803 H 31.14842388 34.69845334 34.16572458 H 31.53853893 33.54315616 32.87492925 H 29.98890772 34.41694657 32.85910201 H 29.89123938 37.44256283 32.14507011 H 30.93786401 37.72339570 33.54416304 H 32.87706586 34.09562143 28.89622553 H 32.43800191 33.39654877 30.46553214 H 33.83716248 34.47758535 30.34298940 H 33.43040775 37.06405999 29.81922030 H 31.76779100 37.60899638 29.54901066 H 32.53539226 36.50873722 28.39215220 H 29.78204437 36.03209420 29.91137062 H 30.06277100 34.30505263 30.22508336 H 30.48738396 35.00500854 28.65339271 H 34.88811768 36.04548032 36.87565416 C 34.36682019 37.95332754 33.78227241 H 33.82927189 38.50333430 33.00697268 H 34.17640065 38.45036347 34.74384817 H 31.40054085 38.36206115 31.95365140 C 35.98082938 36.32352166 35.26441524 C 36.69471054 37.53402049 34.55824333 C 39.34796360 37.96651161 35.94883055 C 39.10433189 36.73897349 35.07189503 C 38.04882401 37.02066767 33.99816971 C 38.67708389 37.12680293 29.45053843 C 37.94017466 35.99753558 29.07472004 C 36.69823125 35.78114772 29.69408383 C 36.20567078 36.65818790 30.65436191 C 38.45019267 35.04675945 28.02570618 H 36.77221784 35.63295895 35.59586487 H 40.10785371 37.75404330 36.71450325 H 38.81274449 35.88556968 35.70646165 H 40.03450157 36.43516102 34.56995662 H 37.86303012 36.12646687 33.38428433 H 38.45687088 37.78327468 33.32557615 H 36.10506703 34.90750293 29.41776853 H 38.36194523 34.00192912 28.35368590 H 39.50198919 35.24040173 27.78301575 H 37.87075329 35.14146751 27.09519921 H 37.69186628 37.63770597 37.31502507 S 36.32695857 38.95060391 32.20715634 O 37.44706628 39.77628101 32.61802268 O 35.14316071 39.54989909 31.62065490 O 36.27877143 39.68440741 35.60678286 N 35.80184984 38.01674160 33.48455259 C 36.93776436 38.66722746 35.61605882 C 38.04451694 38.42077946 36.62266237 C 36.96227675 37.77777485 31.01068888 C 38.19773567 38.01752567 30.41192240 H 39.74269328 38.78859532 35.33118871 H 38.77649746 38.89180525 30.70523247 H 39.64573438 37.31523709 28.98508931 H 38.17276929 39.34244567 37.20336789 NAME = C20H22ClNO5S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H22ClNO5S/c1-4-16(13-20(24)27-5-2)22(18-11-8-15(21)12-19(18)23)28(25,26)17-9-6-14(3)7-10-17/h4,6-12,23H,5,13H2,1-3H3/b16-4+ # SMILES : CCOC(=O)C/C(=C\C)/N(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1O)Cl # Smarts: Unknown # Reference code: UCAVIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.19394669 25.92907287 19.25889058 O 15.34847058 24.52032360 21.36000698 O 16.85267776 24.04533730 17.15807634 H 16.50678017 23.56158311 17.95457441 O 15.97827978 22.26508421 19.03833496 H 16.42760088 28.21360512 19.62978743 C 14.89377556 20.98169061 21.11849565 H 14.31866191 21.89342230 20.91316874 H 14.69015665 20.25619518 20.31870128 C 14.61438911 20.41863009 22.49316535 H 15.21717954 19.52291028 22.69084188 H 13.55481416 20.13994206 22.56573633 H 14.82532175 21.16294946 23.27118289 Cl 20.03858764 27.43593332 15.23582267 O 16.31139631 21.33093319 21.06975251 N 17.37598893 24.87277589 19.91129621 C 16.38533775 26.89671002 22.77597040 H 16.16608678 25.95830454 23.28268295 C 16.73241656 28.03918471 23.49321828 C 16.99737044 29.25355590 22.84323196 C 16.88452757 29.29719460 21.44554412 C 16.53212217 28.16741725 20.71214239 C 16.29469303 26.96469774 21.38390106 C 18.01640894 25.46510857 18.77237424 C 17.70760530 25.03220079 17.45938917 C 18.34410434 25.66451266 16.37608593 H 18.10136364 25.33806616 15.36737340 C 19.26748656 26.67455773 16.60187933 C 19.60506290 27.09241088 17.89279702 H 20.33952526 27.87891540 18.04758772 C 18.96858455 26.47347964 18.96127492 H 19.20249646 26.77934128 19.98061115 C 18.10016840 23.93050625 20.72046369 C 18.12322841 22.53283055 20.13502337 H 18.57311784 22.56275138 19.13208478 H 18.70872878 21.85302304 20.76064409 C 16.70249585 22.02375975 19.99374286 C 18.66602627 24.30062343 21.87951964 H 18.58795895 25.35770136 22.14288527 C 19.36507434 23.43781803 22.87674391 H 18.86408351 23.50549545 23.85470693 H 20.39886034 23.78158494 23.03255829 H 19.39670540 22.37991774 22.59476519 H 16.78927226 27.98937960 24.58167600 H 17.06531718 30.23654896 20.92104887 C 17.40409731 30.47448368 23.62260097 H 17.05586835 31.39573785 23.13890850 H 17.00697962 30.45131100 24.64502731 H 18.50022514 30.54135685 23.69866236 NAME = C16H28N4O2Si:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C16H28N4O2Si/c1-13-17-19(15-9-5-6-10-15)23(3,4,21-13)20(18-14(2)22-23)16-11-7-8-12-16/h5-12H2,1-4H3 # SMILES : CC1=NN([Si]2(O1)(C)(C)OC(=NN2[C]1CCCC1)C)[C]1CCCC1 # Smarts: Unknown # Reference code: UCETAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.37292000 34.52389190 37.31574573 N 25.76574815 36.25719131 38.78845997 N 27.08822869 35.94738949 38.48134314 C 24.96292714 35.44018496 38.15427598 C 23.49124618 35.53449229 38.39405126 H 23.26488243 36.37974036 39.05039661 H 23.13574999 34.60500743 38.86078000 H 22.95225952 35.64221163 37.44327646 C 26.34704708 36.61902711 34.99790521 C 24.85193041 36.45702788 35.07091598 H 24.47820645 37.02559354 35.94060002 H 24.54444093 35.41646812 35.21351298 C 24.35008991 37.10797973 33.77061750 H 24.40385841 36.38000479 32.94639834 H 23.30891060 37.44653446 33.84073840 C 25.34857175 38.25154031 33.52796702 H 25.09397716 39.11086547 34.16737703 C 26.69972276 37.65758091 33.95930248 H 27.09176448 37.15364766 41.04050185 H 26.88024933 38.38458338 39.81464462 C 26.86634138 33.07447000 35.61681069 H 26.22890815 32.24177039 35.94794840 H 26.48814111 32.64780142 38.89692116 H 26.37190516 33.54688001 34.75769024 Si 27.15199999 34.26787030 37.08157499 O 28.93107999 34.52389189 36.84740427 N 28.53825185 36.25719130 35.37469002 N 27.21577131 35.94738951 35.68180689 C 29.34107286 35.44018496 36.00887404 C 30.81275382 35.53449229 35.76909875 H 31.03911757 36.37974036 35.11275341 H 31.16825000 34.60500743 35.30237000 H 31.35174048 35.64221162 36.71987355 C 27.95695292 36.61902710 39.16524479 C 29.45206960 36.45702788 39.09223402 H 29.82579355 37.02559354 38.22254998 H 29.75955909 35.41646813 38.94963702 C 29.95391009 37.10797974 40.39253250 H 29.90014160 36.38000480 41.21675165 H 30.99508941 37.44653447 40.32241158 C 28.95542825 38.25154031 40.63518297 H 29.21002283 39.11086547 39.99577295 H 28.95227238 38.60894884 41.67225250 C 27.60427724 37.65758090 40.20384753 H 27.21223554 37.15364767 33.12264816 H 27.42375067 38.38458340 34.34850539 C 27.43765861 33.07447001 38.54633930 H 28.07509184 32.24177039 38.21520159 H 27.81585888 32.64780142 35.26622884 H 27.93209484 33.54688001 39.40545975 NAME = C20H30O3:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1 # SMILES : C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O # Smarts: Unknown # Reference code: UCIKAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.30600521 41.53777559 34.16276612 O 29.39806399 41.37317227 39.57036578 O 28.13241128 40.57948947 37.89129329 C 31.17172083 41.70431397 35.23318294 C 29.65927692 41.48418433 35.20340944 C 31.77849354 41.76048423 36.66074416 C 34.19771588 41.32911149 35.71318932 C 35.08217916 40.39739365 36.55673436 C 35.69030809 41.13822837 37.76480750 C 34.54348070 41.64386964 38.65252105 C 28.92362811 41.41165940 38.28952522 C 31.68756691 40.35586982 37.28792979 H 28.97300733 40.59155135 39.97366742 H 29.40248331 40.47456310 35.55392425 H 33.62195423 40.73460155 34.99207337 H 34.86359780 41.95269483 35.09784899 H 34.51251563 39.53502242 36.93462483 H 35.88602503 39.99469035 35.92285179 H 36.39916163 40.48336195 38.29029694 H 34.92977357 42.04733997 39.60244194 H 33.82567219 40.85543940 38.90233484 H 32.36318389 39.65886857 36.77685666 H 30.67977673 39.93539214 37.19143945 H 31.93990225 40.34608526 38.35360852 H 31.40400550 42.65699290 34.72626306 O 35.67894667 44.59347180 38.25639281 C 28.91980626 42.52238609 36.04301152 C 29.42325060 42.62562060 37.49844920 C 30.97944809 42.83135639 37.47334919 C 31.65349774 43.14134333 38.81488801 C 33.03790516 43.73780924 38.58034256 C 33.96379270 42.80111723 37.80553046 C 33.25944845 42.27927448 36.51089946 C 35.28436502 43.53434489 37.36656352 C 36.33565544 42.43234721 37.31703108 C 28.73638544 43.85324810 38.14809859 H 36.35665657 44.23058471 38.84816558 H 27.84177367 42.31320355 36.04643568 H 29.05256347 43.51801178 35.58773011 H 31.07551333 43.76158181 36.87833994 H 31.71998367 42.24110250 39.44037379 H 31.05104442 43.85690766 39.38935001 H 32.93132953 44.68319003 38.02134295 H 33.50990053 44.00864923 39.53442689 H 33.14190893 43.18225360 35.88435062 H 35.13915373 44.01998706 36.38736518 H 29.08276449 44.77101660 37.65290873 H 28.94466946 43.93653853 39.21979844 H 27.64742576 43.78833046 38.01858137 H 38.34156352 41.80358316 37.03116311 C 37.61830454 42.61931896 36.99036669 H 37.99002314 43.59572346 36.67627073 NAME = C24H26N2O4(2):GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C24H26N2O4/c1-25(2)15-7-9-18(22(11-15)29-5)20-13-17(27)14-21(24(20)28)19-10-8-16(26(3)4)12-23(19)30-6/h7-14H,1-6H3 # SMILES : COc1cc(ccc1C1=CC(=O)C=C(C1=O)c1ccc(cc1OC)N(C)C)N(C)C # Smarts: Unknown # Reference code: UCIRII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.17258084 34.78374815 29.01660789 H 36.21879710 35.22001411 29.32973189 H 37.50110916 35.29751295 28.09504625 C 35.65284289 32.84705547 28.65810602 H 35.39478222 32.66240731 27.59843665 H 34.94209062 33.57709385 29.05815152 H 35.50986932 31.90828205 29.21325552 O 38.88159266 29.12737809 27.36395463 O 40.97542096 28.56589112 29.37180277 O 44.65567677 25.86120041 28.31333222 N 41.54984291 22.29089823 29.33565933 C 37.60297597 28.50987639 27.41020869 H 37.76098925 27.47615301 27.08530066 H 36.88974768 28.99522562 26.72423884 H 37.19173360 28.51352867 28.43203150 C 43.55853583 28.14714815 27.00966755 H 44.34973274 27.48541075 26.66556723 C 42.53652385 27.69986051 27.79325312 C 41.57654698 28.73586468 28.31647542 C 42.33276753 26.31785416 28.22409268 C 43.38387182 25.38841781 28.45343739 C 43.12094816 24.07473769 28.83754629 H 43.95327936 23.40560063 29.02459052 C 41.79687217 23.60451269 28.99210151 C 40.74516079 24.52392118 28.77788795 H 39.70772627 24.22491880 28.89877689 C 41.02639490 25.83005773 28.41647544 H 40.19499941 26.51431407 28.26223483 C 45.74658720 25.00146315 28.61651132 H 45.77053939 24.12422700 27.95015450 H 45.71756231 24.66460083 29.66500367 C 42.64560317 21.41600952 29.70464695 H 43.38764100 21.34383700 28.89550421 H 42.25405732 20.40960525 29.88242833 H 43.16728977 21.74795731 30.62090662 C 40.19810282 21.86917934 29.65297969 H 39.79783265 22.36459439 30.55575044 H 39.51264347 22.07471883 28.81817588 H 46.64690036 25.60221866 28.45368358 H 40.19391116 20.78836264 29.82550880 O 44.60795082 29.90937109 25.84347176 H 37.90849220 34.99510599 29.80593312 C 38.08471650 32.57031133 28.49171250 C 39.40130548 33.08414489 28.51856624 H 39.59214571 34.11675243 28.79686023 C 40.47700627 32.26007712 28.21949034 H 41.48633267 32.66669623 28.28715510 C 40.32605449 30.90980115 27.88125678 C 39.00292971 30.41287507 27.80921585 C 37.90814069 31.21971936 28.10818305 H 36.90790615 30.80964291 28.02062085 C 41.47629087 30.04964703 27.59537620 C 42.52284972 30.42830685 26.82012943 H 42.55427650 31.40385972 26.33182476 C 43.64992896 29.53016824 26.53626783 NAME = C33H29N3O2S:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C33H29N3O2S/c1-2-38-31(37)28-24-34(27-18-10-5-11-19-27)32(39)33(28)35(22-25-14-6-3-7-15-25)29-20-12-13-21-30(29)36(33)23-26-16-8-4-9-17-26/h3-21,24H,2,22-23H2,1H3 # SMILES : CCOC(=O)C1=CN(C(=S)C21N(Cc1ccccc1)c1c(N2Cc2ccccc2)cccc1)c1ccccc1 # Smarts: Unknown # Reference code: UCIXOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.00052323 29.95970714 29.23338006 H 20.86890241 30.87231616 31.38004718 S 20.41967406 33.41423231 25.59569049 N 22.90498176 32.97036218 23.35784717 N 22.97060632 35.06525265 24.24285412 N 22.75764112 32.69180503 26.77185836 O 26.78195408 33.17610499 25.53524035 O 25.87352135 34.08133424 23.64842263 C 23.11212458 33.66833830 24.62441863 C 22.31806671 33.84894232 22.44116006 C 21.78044207 33.61654532 21.18565137 H 21.74343122 32.61491064 20.76139131 C 21.28103581 34.72388035 20.47099124 H 20.84992432 34.56588232 19.48313556 C 21.32673061 36.00448254 21.01033699 H 20.93049489 36.84626782 20.44361983 C 21.87345404 36.23651034 22.28837497 H 21.90440573 37.23995928 22.70886508 C 22.36247253 35.14502727 22.98800672 C 22.03793863 33.22967413 25.72057783 C 24.13212361 32.76908914 26.52390593 C 24.42058483 33.31645312 25.32576752 C 22.67180101 31.54060192 23.33795072 H 23.04173411 31.13494741 24.29313369 H 21.58945474 31.31646814 23.29973381 C 23.37973151 30.81939340 22.20797779 C 22.83616205 29.64106007 21.68547105 H 21.88015152 29.27410644 22.06436437 C 23.50110661 28.93756904 20.68049736 H 23.06561248 28.02170662 20.28057772 C 24.71572151 29.41167516 20.18143807 H 25.23363136 28.86687232 19.39222181 C 25.25641883 30.59338461 20.69236323 H 26.20084925 30.97356772 20.30157229 C 24.59185394 31.29351284 21.69845951 H 24.99485404 32.22565144 22.09045385 C 22.87493264 36.10080545 25.24826452 H 21.82093713 36.39274230 25.41212405 H 23.22417687 35.66686133 26.19875925 C 23.70203073 37.33850943 24.95322920 C 24.78398325 37.30344999 24.06939237 H 25.00684323 36.37163639 23.55326778 C 25.54953768 38.44821894 23.84450974 H 26.38672719 38.40948707 23.14676725 C 24.15943811 39.68417214 25.38049187 C 23.39118836 38.54096727 25.59917976 H 22.53610092 38.58360048 26.27706859 C 25.80654101 33.49721401 24.87473228 C 27.20779436 34.39076657 23.16094022 H 27.08950548 35.34683655 22.63503936 H 27.86985507 34.52793187 24.02414404 C 27.72590674 33.30904454 22.23099336 H 27.07972010 33.19783029 21.35132751 H 28.73163921 33.57949441 21.88081762 H 27.79294316 32.34347301 22.74741740 H 24.82979800 32.38857119 27.26424148 C 22.23308967 32.20306102 28.00555064 C 21.25157845 31.20816106 28.01050621 H 20.87875863 30.81028715 27.06969046 C 21.25347788 31.24690882 30.43205366 C 22.23554221 32.23819314 30.41893061 H 22.61852453 32.64455046 31.35442886 C 22.72447078 32.72330388 29.20659897 H 23.47577208 33.51285746 29.18989270 C 25.24393766 39.64094068 24.50145457 H 25.84096734 40.53526104 24.32351940 H 23.90602945 40.61344014 25.89108225 NAME = C24H22NO5P2S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C24H22NO5P2S/c26-31(27-21-13-5-1-6-14-21,28-22-15-7-2-8-16-22)25-32(33,29-23-17-9-3-10-18-23)30-24-19-11-4-12-20-24/h1-20,32H,(H,25,26) # SMILES : [S]P(NP(=O)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: UCOHID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.94903444 40.21079639 38.68933536 C 36.42074076 41.89888314 37.44334932 O 35.11966268 42.39729370 37.53429755 C 37.38634909 42.60666958 36.73364006 H 37.11130857 43.51838631 36.20713428 P 33.98385802 42.29418319 36.38615842 S 34.48063070 41.50566004 34.71004645 O 32.76010652 41.65205530 37.22330432 N 33.42241799 43.87495888 36.22354837 H 33.47235449 44.21590684 35.26616710 C 32.98172758 40.60331599 38.12622177 C 33.12798009 39.29840200 37.66185584 H 33.09564032 39.09831270 36.59228330 C 33.01829232 40.91154986 39.48435918 O 32.94593069 44.40498387 38.77202889 C 33.32767565 38.27569308 38.59170705 H 33.44853790 37.25047505 38.24256394 C 33.37139540 38.56147467 39.95764901 H 32.91032519 41.95123138 39.79021846 C 33.21239640 39.87756045 40.40026555 H 33.24511680 40.10398168 41.46585062 H 33.52623758 37.75858673 40.67781911 P 33.08005107 44.98620178 37.42760121 O 34.17031289 46.17144851 37.26128833 O 31.81306973 45.72614067 36.77779312 C 35.52817125 46.00982352 37.56219281 C 31.26241637 46.88606375 37.35109396 C 36.43101739 46.53158050 36.63677300 H 36.05248974 47.00292586 35.73088247 C 35.96498580 45.40303526 38.73971492 H 35.23978699 44.99609825 39.44104925 C 31.27263933 48.04848666 36.58525282 H 31.74182434 48.03800346 35.60288102 C 30.67526641 46.84488912 38.61403584 H 30.68350019 45.91909154 39.18614984 C 37.79928208 46.44625204 36.89702226 C 30.68016223 49.20155881 37.10023098 H 30.68172594 50.11629740 36.50803250 C 30.09306285 48.00916549 39.11797002 C 30.09211685 49.18553986 38.36652230 H 29.63199789 50.08848489 38.76621250 H 29.63324367 47.99055592 40.10573377 C 38.04799002 40.27429762 38.12851330 H 38.30304144 39.36512736 38.67258899 C 39.03161896 40.96814304 37.42045633 H 40.05789064 40.60222836 37.41105929 C 38.69746672 42.13202173 36.72549124 H 39.46109306 42.68057990 36.17451113 H 38.50819657 46.85599517 36.17782305 C 37.33692216 45.31561942 38.97847351 H 37.68664733 44.82922054 39.88848452 C 38.25599271 45.83635026 38.06654757 H 39.32455252 45.76110228 38.26376959 NAME = C23H20F2N4O4S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C23H20F2N4O4S/c1-27(2)22-26-23(16-3-7-18(24)8-4-16,17-5-9-19(25)10-6-17)15-28(22)34(32,33)21-13-11-20(12-14-21)29(30)31/h3-14H,15H2,1-2H3 # SMILES : CN([C]1[N]C(CN1S(=O)(=O)c1ccc(cc1)N(=O)=O)(c1ccc(cc1)F)c1ccc(cc1)F)C # Smarts: Unknown # Reference code: UDAHUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 34.48314408 40.47987931 33.41130806 F 36.06619057 40.52167199 42.42549505 F 38.54759661 35.08328186 35.80271543 O 33.28250199 39.70559986 33.63433731 O 34.51489105 41.56922945 32.46476035 N 34.89303470 41.11888755 34.94196367 N 36.83503899 41.19681507 36.19024208 C 36.18970892 41.69204986 35.18952941 C 34.64026841 40.27500860 36.13161587 H 34.13704371 39.34831953 35.84359201 H 33.97850077 40.83435176 36.80572630 C 36.05226524 40.09452039 36.76879586 C 36.70349358 38.73547436 36.44609940 C 38.02407752 38.67206257 35.99092312 H 38.56111722 39.60086077 35.80833473 C 38.65698242 37.44733682 35.77462143 C 37.94645645 36.27891313 36.01468685 C 36.62926366 36.30097145 36.45972002 H 36.10194019 35.36514233 36.63765395 C 36.01944274 37.53456947 36.67709082 H 34.99366925 37.54583672 37.04673994 C 36.01920302 40.24181740 38.29454399 C 34.93666606 39.78352467 39.05470457 H 34.06277613 39.34623679 38.57099300 C 34.94252073 39.87250343 40.44737317 H 34.10204882 39.52204973 41.04394177 C 36.05179658 40.42739879 41.07139506 C 37.14479157 40.89222238 40.35017756 H 37.99531495 41.32455722 40.87492415 C 37.12002445 40.79347517 38.96029917 H 37.95978770 41.15913556 38.37278032 C 35.80950508 39.35691371 32.99640701 C 35.63823864 37.98991374 33.22634165 H 34.69297753 37.62017959 33.61665905 C 36.68257843 37.11665911 32.94269678 H 36.59306655 36.04611041 33.10683940 C 37.87899661 37.64085897 32.46239331 C 38.05892105 39.00114941 32.22354180 C 37.00489571 39.86988755 32.48146573 H 37.10012205 40.93636272 32.29019814 N 36.66764184 42.67417056 34.36917365 C 38.06876637 43.02939523 34.55090265 H 38.23218959 43.63911326 35.45586535 H 38.39777251 43.60085246 33.67380498 C 35.80347947 43.78532560 33.96683874 H 34.75614529 43.48251678 33.99820889 H 36.04055639 44.09022505 32.94000365 H 35.95241455 44.64635834 34.64086322 O 40.10888109 37.22312162 31.96423559 N 39.01438941 36.71789022 32.22337444 O 38.79336597 35.51081029 32.31194847 H 38.67035302 42.11939092 34.64134077 H 39.68507030 37.39251770 35.41890553 NAME = C19H23N3O5:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C19H23N3O5/c1-12-6-8-13(9-7-12)22-16(11-14(20-22)18(24)26-2)17(23)21-10-4-5-15(21)19(25)27-3/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16-/m0/s1 # SMILES : COC(=O)C1=NN([C@@H](C1)C(=O)N1CCC[C@H]1C(=O)OC)c1ccc(cc1)C # Smarts: Unknown # Reference code: UFEFIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.90753753 34.65406768 27.83790824 H 33.56161819 33.45643430 29.96194985 C 34.12695106 36.17544542 29.40744303 H 34.59559050 37.07127052 28.98075984 H 33.03210147 36.30299647 29.36534812 H 33.51668670 38.33928185 30.69414743 C 32.81951434 38.84064343 33.38347049 C 32.53841857 39.62395433 34.51730354 H 33.22994393 40.41488674 34.79686901 C 31.39292302 39.37825503 35.26063827 H 31.19581874 39.99697345 36.13813240 C 30.48595219 38.36104838 34.91883015 C 30.78099221 37.59349554 33.78914017 H 30.10287323 36.79151079 33.49280454 C 31.92645898 37.81920664 33.02633050 H 32.11964277 37.18535320 32.16226552 C 29.25500931 38.10739552 35.74744192 H 29.51644044 37.77609994 36.76357244 H 28.62268124 37.33166045 35.29792414 H 28.64590263 39.01678966 35.85334868 C 34.57740482 33.83070843 29.77233911 H 35.21176435 32.96883359 29.53553928 C 35.06814641 34.59557246 31.01812645 H 34.66943033 34.18347655 31.95254661 C 36.59887101 34.60019533 31.11295383 O 37.02029520 33.57241434 31.88058563 C 38.45311446 33.46172532 32.02357196 H 38.61472054 32.59124268 32.66457433 H 38.85705502 34.36737982 32.49144368 H 38.92901673 33.31796738 31.04573411 H 35.58449614 35.04183474 28.27495533 N 33.96131642 39.08245168 32.61922961 N 34.80148290 40.08237801 32.90837444 C 35.73459335 40.14491578 32.00223604 C 35.58232580 39.11055569 30.91120952 H 36.47318568 38.47452073 30.82006348 H 35.41734584 39.58062920 29.93219501 C 34.34587037 38.32175027 31.41591148 C 36.80792345 41.13578943 32.00297156 O 37.63761753 41.20900047 31.10552855 O 36.78452893 41.95595762 33.08592686 C 37.82978131 42.94334392 33.10951759 H 37.67343761 43.50758661 34.03327146 H 37.76133786 43.60661570 32.23749602 H 38.81801580 42.46570012 33.11322099 C 34.73936476 36.87830925 31.77730603 O 35.22724663 36.59612615 32.86754018 N 34.56612478 35.94790111 30.79448041 O 37.32987316 35.38200551 30.54142819 NAME = C11H14ClNO(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H14ClNO/c1-3-6-13-8(2)10-7-9(12)4-5-11(10)14/h4-5,7,14H,3,6H2,1-2H3/b13-8+ # SMILES : C/C(=N\CCC)/c1cc(Cl)ccc1O # Smarts: Unknown # Reference code: XILDEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.31474381 19.47256429 31.65294329 H 31.25755653 19.49594668 29.79570139 H 33.71801419 19.07836157 29.55736949 H 34.31126306 19.17022140 31.99931132 H 32.63810914 18.61983926 31.80980369 Cl 29.10732612 22.78886662 23.02615001 O 33.62897994 21.00446945 26.33937356 N 32.05440425 20.72442247 28.27124705 C 32.58038036 21.40505304 25.61847409 C 31.26519022 21.48128111 26.17528428 C 30.21030003 21.91367434 25.34692871 C 30.43765160 22.25751912 24.02467990 C 31.72559107 22.18351621 23.47915201 C 32.78050366 21.76149115 24.27193448 C 31.02834947 21.11527738 27.57761531 C 29.62898520 21.20958418 28.13424635 C 31.97296619 20.32892978 29.66873284 H 33.22726767 20.80167645 27.28065491 H 29.19782526 21.98283710 25.73805711 H 31.89014305 22.45701451 22.43821916 H 33.79056689 21.69583946 23.86987151 H 28.94275160 20.56103531 27.57256056 H 29.24590406 22.23572384 28.05012683 H 29.58859380 20.91695315 29.18649403 H 31.59228968 21.16377876 30.28524944 H 34.04967484 20.73581189 30.04865244 H 32.97259039 20.28956933 32.30486799 NAME = C22H22N2O4S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H22N2O4S/c1-2-17(15-28-22(25)18-8-10-19(11-9-18)24(26)27)20-12-13-23(21(20)29)14-16-6-4-3-5-7-16/h2-11,17,20H,1,12-15H2/t17-,20-/m1/s1 # SMILES : C=C[C@@H]([C@H]1CCN(C1=S)Cc1ccccc1)COC(=O)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: UFUHOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.41561887 26.04242980 34.63074971 H 34.67394849 26.81189869 35.37792709 H 33.39523117 26.24974672 34.27930916 C 35.44402603 25.95126685 33.50143253 H 34.94887109 25.62314644 32.57761714 C 33.48362957 24.30491846 36.22837464 H 33.72422367 23.26080217 36.47862323 H 32.49003742 24.33233353 35.75564288 C 33.49801752 25.18252573 37.45990757 C 32.38711672 25.96231813 37.79625557 H 31.49589540 25.92740492 37.16683514 C 32.40680911 26.77940202 38.92871596 H 31.53235096 27.37952342 39.18037959 C 33.54557637 26.82879058 39.73249259 H 33.56447790 27.46637298 40.61617225 C 34.66171591 26.05550819 39.40125812 H 35.55201513 26.08606236 40.02948427 C 34.63938465 25.23669867 38.27365218 H 35.50785758 24.62625573 38.02227823 N 39.89738419 18.24813352 27.27380507 O 39.39201718 17.62281083 26.34024601 C 37.68221325 19.29092580 27.65975701 H 37.30639020 18.70721294 26.82302291 O 41.07580261 18.16558829 27.62414087 C 36.46043406 21.81762464 30.17600216 C 37.38647683 20.89486371 29.44956180 C 38.73561004 20.75709692 29.80747964 H 39.13245543 21.33275602 30.64057329 C 39.56106797 19.89189534 29.09709331 H 40.61102674 19.76460094 29.34915485 C 39.01944475 19.17210424 28.03418058 C 36.86706213 20.16011156 28.37502449 H 35.81713959 20.28544986 28.11552917 S 36.05078347 22.55322110 35.58416901 O 37.07479093 22.41401207 31.22219759 O 35.30088754 22.01167322 29.86149653 C 35.60374649 24.02500359 34.96003191 H 35.92578678 26.91377200 33.29750272 C 36.43527586 24.88059908 33.99973566 H 37.19984069 25.36624961 34.63103339 C 37.21105870 24.07728808 32.93312701 H 37.77292906 23.30975332 33.48859372 C 38.17636557 24.95460047 32.18292040 H 37.73496813 25.71834449 31.53222374 C 39.50468743 24.85849047 32.26028379 H 39.98389070 24.10593895 32.88938971 H 40.16007980 25.52530229 31.70063072 C 36.26704651 23.34133289 31.98339285 H 35.50859785 22.77272761 32.53988560 H 35.75326687 24.01216252 31.28081096 NAME = C31H25NO2:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C31H25NO2/c1-22-27-28(30(33-22)24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)32(26-20-12-5-13-21-26)34-31(27)25-18-10-4-11-19-25/h2-21,29,31H,1H3/t29-,31+/m0/s1 # SMILES : Cc1oc(c2c1[C@H](ON([C@H]2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: UGICIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.77242031 45.94836154 30.00709219 C 19.46000679 47.10248666 33.19620066 H 18.87851937 47.80982355 33.78749226 C 19.21196510 46.96206612 31.83043411 H 18.43733367 47.55981522 31.35023352 C 19.95920184 46.05537919 31.07675699 H 19.23506487 43.10233974 32.13880006 O 21.77033702 40.93557611 32.40169873 C 23.40111668 38.66815052 32.54622086 H 22.31968048 38.56043970 32.60754100 C 24.22416866 37.56773766 32.76447098 H 23.77684674 36.60180055 33.00002256 C 25.61313369 37.69243772 32.67783688 H 26.25519879 36.82837779 32.84694567 C 26.16945952 38.93789822 32.38033501 H 27.25198774 39.05458829 32.32589132 C 25.35330654 40.04589121 32.16709810 H 25.81290924 41.01414462 31.98002639 C 23.95118108 39.92902389 32.23751127 C 23.08288623 41.06707395 31.99432139 N 23.81821670 44.00708159 29.83759682 H 27.08634132 43.15632071 30.29122312 C 25.44119842 44.02670914 28.04459518 H 25.29201056 42.95286335 27.93281092 C 26.32531770 44.69658989 27.20553249 H 26.87508820 44.13320043 26.45125594 C 26.49415107 46.08059839 27.31000792 H 27.18147624 46.60338619 26.64593563 C 25.76336643 46.78222779 28.26771306 H 25.88181422 47.86219411 28.36009994 C 24.88375899 46.12106331 29.12644338 H 24.32341165 46.66909076 29.87838128 C 24.72003601 44.73390942 29.02265606 H 24.88830646 42.23554862 30.04614289 H 21.28842977 44.21422540 29.84733164 O 23.05994488 44.90923449 30.66317132 C 25.12562520 44.01297697 32.93326295 H 24.09207250 43.95800037 33.27030402 C 26.09905655 44.57188439 33.76021320 H 25.81816018 44.96336897 34.73812875 C 27.42999239 44.62381714 33.34232725 H 28.19174287 45.05635092 33.99092870 C 27.78118113 44.10978025 32.09317911 H 28.81877486 44.13924895 31.76050191 C 26.80515830 43.55416445 31.26675360 C 25.46472937 43.50403716 31.67459002 C 21.19231935 45.42139867 33.05120169 H 21.95729093 44.80995986 33.52873918 C 20.45504385 46.33260899 33.80448239 H 20.65280937 46.44051475 34.87095902 C 20.95040751 45.27470913 31.67965284 C 24.40866836 42.95235063 30.72854536 C 23.23263139 42.29795116 31.39351720 C 21.95799274 42.94318016 31.44506924 C 21.75274413 44.30568883 30.84501941 C 21.09538715 42.07917097 32.06499836 C 19.65880505 42.13427492 32.42588473 H 19.51393116 42.00770555 33.50886363 NAME = C21H30O4:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C21H30O4/c1-6-12(2)9-18(22)25-17-8-7-16-19(23)20-15(13(3)11-24-20)10-21(16,5)14(17)4/h11-12,14,16-17H,6-10H2,1-5H3/t12-,14-,16-,17+,21+/m0/s1 # SMILES : CC[C@@H](CC(=O)O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)Cc1c(C2=O)occ1C)C # Smarts: Unknown # Reference code: UGILEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.29621394 20.67739691 23.61609541 C 30.42630053 20.22207417 20.86160893 H 29.36751102 20.32728977 20.59286816 C 28.66819960 21.88687344 22.85581157 H 28.20444033 22.07467796 23.83335570 H 28.12346286 21.05348928 22.39256752 H 28.50229225 22.77896808 22.23414027 O 35.33451358 25.47723484 13.09982678 O 37.01532869 24.62086481 15.31402702 C 35.93582284 23.45132011 17.63634560 H 36.30072127 22.50539169 17.20842992 H 36.83137516 24.06322912 17.80003429 C 35.20739757 23.19714760 18.95482428 H 35.84006214 22.62257640 19.64576359 H 34.97699251 24.15593834 19.44816167 C 33.90096793 22.44675569 18.73043203 H 34.10879092 21.41037776 18.42732648 C 32.97187519 23.13033956 17.71631339 H 32.74626008 24.13326989 18.12315505 C 33.69637806 23.37449361 16.35022882 C 32.78574131 24.26115546 15.45486657 H 31.91939664 23.68536393 15.09791381 H 32.37162292 25.08493605 16.06455750 C 33.53094586 24.82853599 14.29367613 C 34.90023864 24.96228113 14.29294384 C 35.79097254 24.58162268 15.37033699 C 35.02043994 24.15789383 16.63768029 H 34.70809856 25.11925471 17.09657058 C 33.07463240 25.29666504 13.02186793 C 34.21514328 25.67353809 12.35437794 H 34.37685865 26.08682715 11.36480732 C 31.66712469 25.35455310 12.52419098 H 31.62218825 25.73537749 11.49683880 H 31.19893108 24.35949856 12.53308938 C 33.98510237 22.04903763 15.61564020 H 34.60637176 21.36850249 16.20938314 H 34.50920320 22.22629724 14.66806249 H 33.05187686 21.52196179 15.38032832 C 31.64685173 22.36561379 17.59895177 H 30.97333243 22.81538844 16.85911479 H 31.12192279 22.37053286 18.56061345 H 31.80621537 21.31576167 17.31710092 O 33.18077216 22.38222104 19.99668725 O 33.94291694 20.26795718 20.37155026 C 33.28024384 21.22774184 20.71216195 C 32.43696233 21.31069443 21.96454561 H 32.75978374 22.19028364 22.54164363 H 32.65236816 20.41352395 22.55982420 C 30.92212087 21.41916618 21.68063907 H 30.76576974 22.33606038 21.08693977 H 30.63346190 22.40448525 23.57694196 H 30.53969843 19.28533801 21.42774674 H 30.99076367 20.10906687 19.92634795 H 31.04605159 26.00875615 13.15271470 NAME = C13H12N2O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H12N2O/c1-10(11-6-8-14-9-7-11)15-12-2-4-13(16)5-3-12/h2-9,16H,1H3/b15-10+ # SMILES : Oc1ccc(cc1)/N=C(/c1ccncc1)\C # Smarts: Unknown # Reference code: UHETOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.81011491 45.47064789 33.35242668 H 44.25823714 44.53481053 32.98706136 H 42.73857714 45.27907586 33.49731131 N 43.55756536 43.72828772 38.26504045 C 43.14880612 43.29311905 37.06749684 H 42.58753923 42.35519786 37.06326240 C 43.39785066 43.96110940 35.86706137 C 44.12436319 45.16014357 35.88667135 C 44.56054290 45.61648508 37.14046134 C 44.25284460 44.87914441 38.27804472 H 44.58058483 45.22587346 39.26111419 N 45.21455299 46.94451978 34.78053220 O 47.22025885 50.25922457 30.76177404 H 47.68026300 49.74784461 30.07744224 C 44.44322790 45.92162847 34.64688600 H 43.93323368 46.23012225 32.57390343 C 45.68365172 47.71694828 33.71538221 C 46.38204656 47.17885686 32.61955265 H 46.54689907 46.10341952 32.56012776 C 46.91176383 48.00859277 31.63322297 H 47.47027442 47.57311135 30.80156362 C 46.73432541 49.39335321 31.70831882 C 46.04877832 49.94423268 32.79765447 H 45.92779206 51.02517286 32.85501396 C 45.55518440 49.11659698 33.79702681 H 45.04589012 49.54247394 34.66081747 H 45.13177774 46.54102016 37.20194747 NAME = C21H23NO6:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H23NO6/c1-25-21-16-17(22(23)24)19(27-13-15-10-6-3-7-11-15)20(28-21)18(16)26-12-14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17-,18+,19+,20-,21+/m0/s1 # SMILES : CO[C@@H]1O[C@H]2[C@@H]([C@@H]1[C@@H]([C@H]2OCc1ccccc1)N(=O)=O)OCc1ccccc1 # Smarts: Unknown # Reference code: UHIBIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.61447303 41.07690091 36.79816301 C 40.07610293 39.92055505 34.42911330 H 39.16471818 40.12203699 34.99337252 C 40.03395166 39.09515057 33.30593986 H 39.08779398 38.65172490 32.99598947 C 41.19985235 38.83519164 32.58238794 H 41.16626569 38.18652721 31.70693242 O 40.69405740 45.91047850 37.24197818 C 40.69466647 45.10993847 36.05200145 C 41.01868352 43.71339032 36.60276558 C 39.24267731 44.91552725 35.52507362 H 39.27295810 44.39429181 34.55322269 C 38.64575831 43.99678004 36.61250120 H 37.79478327 44.48753956 37.10027985 N 38.05521173 42.70823652 36.04634382 O 37.55058010 42.75669347 34.93066050 O 38.45600913 46.08465073 35.43836467 C 38.85579035 46.95858954 34.37870132 H 39.00395439 46.36444970 33.45547394 H 39.81478798 47.45015055 34.61928532 C 37.78423811 47.99341096 34.17441448 C 36.48812042 47.60239688 33.81208078 H 36.26392349 46.54200913 33.69043605 C 35.49073007 48.55608897 33.62031691 H 34.48568277 48.24090381 33.33940216 C 35.77764007 49.91448196 33.78318708 H 34.99737717 50.66009953 33.63007880 C 37.06488638 50.31203108 34.14398403 H 37.29409937 51.36936506 34.27736114 C 38.06087578 49.35321437 34.34263795 H 39.06555860 49.66341972 34.63487133 O 40.96050335 42.74209068 35.58431453 C 39.80925133 43.74919887 37.58150699 H 39.66983099 42.91440762 38.27177046 C 40.08235208 45.09158279 38.27775215 H 40.81997799 45.01077229 39.09930517 O 38.89733334 45.64205577 38.76672748 C 39.07943318 46.90099500 39.41548489 H 39.39984547 47.67064228 38.69928312 H 39.82427507 46.82214623 40.22658299 H 38.10831173 47.17505248 39.83953675 C 41.32236284 41.41705841 36.02400623 H 42.33446110 41.44931848 36.46618990 C 41.28511353 40.49852934 34.83723913 C 42.40915669 39.40534544 32.98415230 H 43.32221963 39.20366451 32.42391131 C 42.44858098 40.23454469 34.10535659 H 43.39280656 40.68345805 34.41845132 H 41.40340197 45.53826367 35.33648007 H 41.99051178 43.69045557 37.12711641 NAME = C27H34O3Si:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C27H34O3Si/c1-17-13-18-11-12-19-14-20(30-31(5,6)25(2,3)4)16-26(15-17)23(28)21-9-7-8-10-22(21)24(29)27(18,19)26/h7-10,13-14,18-19H,11-12,15-16H2,1-6H3/t18-,19-,26+,27-/m0/s1 # SMILES : CC1=C[C@@H]2CC[C@@H]3[C@]42[C@](C1)(CC(=C3)O[Si](C(C)(C)C)(C)C)C(=O)c1c(C4=O)cccc1 # Smarts: Unknown # Reference code: UHUGIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.62076820 20.25771264 28.74856901 C 13.84885737 21.06868276 27.69912721 C 14.76726145 21.67233245 26.67203254 C 14.86223884 18.32803434 27.15582788 C 13.87668545 17.52665780 27.94445679 C 13.30256736 18.02260493 29.05285126 C 13.65367220 19.38598758 29.61341708 C 12.29719591 17.24893925 29.85650246 H 13.08351976 20.44720792 27.20742119 H 13.30731203 21.87274862 28.21287027 H 15.51216160 17.29949525 25.33818028 H 14.28496212 18.96055271 26.45796432 H 13.59731974 16.53173342 27.58946138 H 12.73385936 19.96919371 29.78634283 H 14.07950714 19.23598761 30.62287626 H 12.10814957 16.26255412 29.41579726 H 11.33688216 17.78467267 29.92336652 H 12.64454404 17.09884228 30.89142875 Si 14.38184711 24.36717412 26.43368215 C 13.07708268 24.77526723 27.72073053 C 14.09600269 25.30472905 24.79654763 C 14.16707673 26.82165167 25.05519135 C 15.18244814 24.90487724 23.78049104 C 12.70957245 24.94342659 24.22992792 H 13.06780989 25.85101847 27.94579412 H 12.07206544 24.48895642 27.38380311 H 13.29556724 24.24109808 28.65565948 H 14.01085447 27.37617726 24.11479644 H 13.39477087 27.15900649 25.76134118 H 15.14483260 27.12956192 25.45352051 H 15.01130255 25.41527141 22.81788589 H 16.18938247 25.18500151 24.12202246 H 15.18032249 23.82307553 23.58860402 H 12.54294989 25.46205564 23.27077242 H 11.89666357 25.24281290 24.90692830 H 12.61389651 23.86465587 24.04529701 O 14.84062184 22.36171668 29.92365678 O 16.77440528 17.42466230 29.10302740 C 15.63304326 19.31163429 28.05491352 C 15.99032349 21.19197910 26.39510610 C 16.60750684 19.98598042 27.04346667 C 16.94951007 18.83115443 26.03437125 C 15.93734594 17.67691993 26.27719237 C 15.30377469 21.24751665 29.70890996 C 16.52210138 20.77948581 30.42601857 C 17.07674046 19.51356753 30.16074140 C 16.49861057 18.61549003 29.11141681 C 18.19301718 19.07995035 30.88562799 H 16.58565196 21.70600179 25.63710320 H 17.53679496 20.30455470 27.54504922 H 16.88698174 19.21309412 25.00736824 H 17.97991200 18.48531380 26.18472942 H 16.41400046 16.83854766 26.79562348 H 18.59838408 18.09247544 30.66745745 C 17.09707120 21.59845259 31.40698843 C 18.21566945 21.16650620 32.11082817 C 18.76421684 19.90400894 31.85003339 H 16.63984985 22.56786667 31.60206685 H 18.66268619 21.80788198 32.87031923 H 19.64112530 19.56718015 32.40306818 C 16.08468082 24.67601491 27.16021692 H 16.20347436 25.73637427 27.42296881 H 16.88962476 24.40138330 26.46665267 H 16.20950726 24.08738548 28.07919316 NAME = C20H16Cl2O2Se2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H16Cl2O2Se2/c1-23-17-11-20(26-16-9-5-14(22)6-10-16)18(24-2)12-19(17)25-15-7-3-13(21)4-8-15/h3-12H,1-2H3 # SMILES : COc1cc([Se]c2ccc(cc2)Cl)c(cc1[Se]c1ccc(cc1)Cl)OC # Smarts: Unknown # Reference code: QOLQAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.43032440 25.75436119 22.97834095 C 10.62375172 24.73516274 22.00510598 H 9.64672375 24.58053446 21.53693983 H 11.35176875 25.04253061 21.23723832 H 10.95990204 23.79323797 22.46758163 C 11.51516376 26.14616575 23.72052895 C 12.79915546 25.61069090 23.58621222 H 12.98993541 24.82909854 22.85523894 Se 9.46013670 27.81034458 24.75345888 C 11.27264293 27.15431202 24.66520253 C 9.71958891 29.11551029 26.15434319 C 9.54477000 28.75373497 27.49435397 H 9.27621659 27.72862219 27.74652596 C 9.72075601 29.69448675 28.50950652 H 9.58691194 29.41838024 29.55392961 C 10.07209589 31.00219980 28.17202420 C 10.24531754 31.38156600 26.84028830 H 10.51626247 32.40733163 26.59664766 C 10.06683609 30.43217941 25.83364716 H 10.20545607 30.71565501 24.79106077 Se 15.65526026 25.41765677 24.29939427 C 13.84276106 26.07369885 24.38765255 C 15.39578893 24.11249283 22.89851394 C 15.57061474 24.47425857 21.55850057 H 15.83916896 25.49936921 21.30632146 C 15.39462714 23.53350100 20.54335340 H 15.52846729 23.80960295 19.49892837 C 15.04328080 22.22579099 20.88084315 C 14.87006786 21.84643068 22.21258144 H 14.59912209 20.82066724 22.45622943 C 15.04855283 22.79582275 23.21921723 H 14.90994058 22.51235312 24.26180659 Cl 10.29809648 32.18040162 29.43372797 O 14.68508393 27.47364863 26.07451439 C 14.49166537 28.49283844 27.04776127 H 15.46869663 28.64745625 27.51592521 H 13.76365129 28.18546695 27.81563027 H 14.15552003 29.43477132 26.58529868 C 13.60024208 27.08184705 25.33232668 C 12.31624942 27.61732284 25.46664203 H 12.12547198 28.39891503 26.19761693 NAME = C13H7N3O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C13H7N3O/c14-7-10-3-1-5-13(12(10)8-15)17-11-4-2-6-16-9-11/h1-6,9H # SMILES : N#Cc1c(cccc1C#N)Oc1cccnc1 # Smarts: Unknown # Reference code: AHITUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.59730567 19.87710571 19.71184640 C 7.75921981 19.57870116 21.68620774 H 7.19336848 18.69336368 21.39938343 N 8.00201555 19.18239195 27.24258415 C 7.68460105 20.03833946 22.99942214 H 7.06760750 19.52113133 23.73129832 C 8.46567249 19.86018162 26.18835998 H 9.38752907 19.49956231 25.72495349 C 6.88070316 19.62968848 27.82678849 H 6.52945485 19.05791198 28.68805001 N 10.69449616 22.57943823 19.31542183 C 9.25926387 21.37791384 21.10703727 C 10.05513875 22.05239568 20.13337311 O 8.37323029 21.71762594 24.62927058 C 8.40505934 21.17426259 23.37940831 C 9.20138900 21.86060918 22.43675702 C 9.92637942 23.01731045 22.83609283 C 7.82040854 20.99086775 25.68019604 C 6.18331470 20.75860858 27.39370819 H 5.28232948 21.08389286 27.91253147 C 6.66231745 21.46073361 26.28887264 H 6.16705413 22.35201588 25.90584182 N 10.51862045 23.96365168 23.16780313 NAME = C13H13NO:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H13NO/c1-9-7-8-11-12(14(9)11)13(15)10-5-3-2-4-6-10/h2-6,11-12H,1,7-8H2/t11-,12+,14-/m1/s1 # SMILES : O=C([C@@H]1[C@@H]2N1C(=C)CC2)c1ccccc1 # Smarts: Unknown # Reference code: UMITUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.67556295 16.42874158 20.90709181 C 26.86825671 17.55620042 19.49128031 H 26.64284587 16.90318270 18.64818461 C 27.69376035 18.67093236 19.31145666 H 28.11054911 18.88719610 18.32760276 C 27.98138938 19.50946569 20.39011318 H 28.61367176 20.38567371 20.24766346 C 27.45769249 19.22905404 21.65138009 N 25.83049820 19.74552086 24.75958125 O 25.08653469 17.01042315 23.27751238 C 26.01879561 17.79564870 23.16459334 C 26.59537165 18.49931977 24.36870941 H 27.68469752 18.57973251 24.39491337 C 25.85682662 18.55158968 25.64610190 H 24.91772949 18.00186083 25.70633554 C 26.62410849 18.87569470 26.91574513 H 27.25340165 18.04293740 27.25567369 H 25.90598434 19.09438822 27.71811284 C 27.43636314 20.13558447 26.55023913 H 27.50928422 20.85146215 27.37726307 H 28.46888245 19.87573929 26.27100182 C 26.70239571 20.72046880 25.35404457 C 26.62783388 18.11218424 21.83860433 H 27.67285400 19.89976616 22.48313195 C 26.77714449 21.96509775 24.87308593 H 26.19046047 22.25879590 24.00468854 H 27.41662892 22.71107302 25.34164181 NAME = C9H11ClN4:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H11ClN4/c10-8-5-6-9(14-12-8)13-11-7-3-1-2-4-7/h5-6H,1-4H2,(H,13,14) # SMILES : Clc1ccc(nn1)NN=C1CCCC1 # Smarts: Unknown # Reference code: UPAVAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.87850442 39.15450337 37.49060333 C 39.23106421 38.08681629 36.64128753 H 39.05003448 37.16645072 37.20848794 H 39.90233737 37.82356188 35.80520161 C 37.96387250 38.77252466 36.10514674 H 37.15828899 38.70820503 36.85281315 H 37.58830320 38.32072085 35.17889097 C 38.39435415 40.23944509 35.92205441 H 38.96571506 40.34455650 34.98752302 H 37.54797583 40.93493740 35.86455946 C 39.31667228 40.51862840 37.12585025 H 38.74249110 40.92483655 37.97813270 H 40.10257478 41.25596750 36.89403984 Cl 45.13066355 38.91280466 43.28717708 N 43.47099022 38.24277483 41.38063454 N 42.57421213 38.43903664 40.41029596 C 43.96931545 39.27432571 42.04167429 N 41.26357540 39.88614615 39.11485053 H 40.99032947 40.84716592 38.90911406 C 42.19013302 39.69490961 40.11742610 C 42.69539024 40.82755609 40.79756281 H 42.36654469 41.83608485 40.54011421 C 43.61598967 40.61152509 41.79394036 H 44.05495758 41.42588813 42.36647631 NAME = C26H23FN2O:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C26H23FN2O/c1-17(2)24-23(26(30)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(29-24)19-13-15-20(27)16-14-19/h3-17,29H,1-2H3,(H,28,30) # SMILES : Fc1ccc(cc1)c1[nH]c(c(c1c1ccccc1)C(=O)Nc1ccccc1)C(C)C # Smarts: Unknown # Reference code: UPEFIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.62272114 33.15464047 39.77991917 C 19.83700644 33.69681334 38.76600103 C 20.52427550 33.46034167 37.52018790 C 21.70729493 32.77441539 37.81518790 N 21.74353642 32.62057026 39.17110525 C 22.78545359 32.22708927 36.92400858 C 24.17415967 32.27472795 37.57747819 C 22.42843252 30.80341453 36.45435302 C 20.16423017 33.88320822 36.14588893 O 20.60585279 33.31898765 35.14029472 N 19.31749396 34.97378162 36.09152161 C 18.64406449 35.53432322 34.99864074 C 18.18250122 35.82264741 32.64442535 C 18.91358960 35.20575507 33.65969203 C 18.55212389 34.39941701 38.96115018 C 17.37151825 33.92045251 38.36475856 C 16.16531172 34.60001452 38.52401807 C 16.11255438 35.76838274 39.28812934 C 17.27529091 36.25239287 39.89036616 C 18.48463103 35.57661969 39.72598071 H 22.79312364 32.86536678 36.02955350 H 24.94081343 31.96879341 36.85387342 H 24.42493235 33.28428265 37.92958213 H 24.25969356 31.58202141 38.43037800 H 23.19902616 30.41951708 35.77132298 H 21.47001131 30.80883950 35.92307469 H 22.35460004 30.11181332 37.30676379 H 18.39819075 35.56041095 31.60831138 H 19.68400179 34.47425311 33.43673906 H 17.41352355 33.01168772 37.76438850 H 15.26308185 34.21679347 38.04776673 H 15.16936856 36.30018628 39.41130185 H 19.39461016 35.95923636 40.18792782 H 18.29523767 32.80512614 41.14561128 H 22.45895474 32.10040513 39.66401470 H 19.02432352 35.34051107 36.99222915 F 19.94631625 32.83593513 45.34182303 C 20.10888156 32.91393880 43.99644321 C 21.38756263 33.08192570 43.48022983 C 21.54274278 33.16922024 42.09814564 C 19.16339803 32.89828223 41.79522656 C 18.99123481 32.82383537 43.17421773 H 22.54038387 33.34604674 41.69413718 H 18.00546439 32.68311172 43.61449473 C 17.64411363 36.48068709 35.28966254 C 16.92847970 37.08890953 34.26416377 C 17.19247149 36.76345970 32.93119861 H 17.42668912 36.72517848 36.33167931 H 16.15703270 37.81909854 34.50922424 H 16.63224748 37.23868124 32.12667682 H 17.24340281 37.16474364 40.48596250 H 22.23904212 33.15949328 44.15424637 NAME = C16H6F8N4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H6F8N4/c1-5-2-3-28(12-9(19)15(23)27-16(24)10(12)20)6(4-5)25-11-7(17)13(21)26-14(22)8(11)18/h2-4H,1H3/b25-6+ # SMILES : Cc1ccn(/c(=N/c2c(F)c(F)nc(c2F)F)/c1)c1c(F)c(F)nc(c1F)F # Smarts: Unknown # Reference code: UPULOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 36.17881180 24.61732893 30.43327684 N 33.93371792 24.92487314 30.56268218 C 32.90513054 25.74007864 30.65624770 C 35.13696939 25.46067643 30.53137697 C 33.27325000 29.85399359 28.86805206 H 33.11947826 28.84129302 28.49957858 C 32.83364315 30.93109576 28.14277663 C 33.07453300 32.24732482 28.64917378 H 32.74152985 33.12848640 28.10611452 C 32.11612539 30.76192953 26.83721455 H 32.00439656 29.70618634 26.56783409 H 32.65793329 31.27249865 26.02788316 H 31.11524170 31.21494173 26.88549993 N 34.15466851 31.31493868 30.55744434 N 34.52393211 29.06691573 30.85118839 F 33.00711041 30.67694586 33.05023487 F 36.63425121 27.30649451 30.54650495 F 31.91533136 27.89583316 30.83417588 C 33.97574544 29.98830186 30.11151578 C 34.29427662 27.72768310 30.67943998 C 34.83639304 31.51798731 31.79048668 F 36.74505669 32.38533187 30.67218237 C 34.23943059 31.18944440 33.01241611 C 36.12318256 32.06389201 31.81491415 N 36.17129086 31.93895855 34.19276270 C 33.72713472 32.39974333 29.83202117 H 33.93715484 33.36810283 30.27943988 F 34.41271566 31.10975760 35.36072179 F 37.96995006 32.77883781 33.09405309 C 33.01665819 27.12384549 30.71495986 C 36.74008892 32.25416005 33.05216904 C 35.37856109 26.82785961 30.58756359 C 34.96331726 31.41887615 34.18195625 NAME = C27H25NO:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C27H25NO/c1-27-22(24-16-15-18-9-6-8-14-23(18)28(24)26(27)29)17-20-12-5-7-13-21(20)25(27)19-10-3-2-4-11-19/h2-4,6,8-11,14-17,21,25H,5,7,12-13H2,1H3/t21-,25-,27-/m1/s1 # SMILES : O=C1n2c3ccccc3ccc2=C2[C@]1(C)[C@H](c1ccccc1)[C@@H]1CCCCC1=C2 # Smarts: Unknown # Reference code: URIGAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.60604297 9.21631959 20.66598907 N 9.93546985 10.48606753 21.71357231 C 10.53147816 6.71454635 24.46628512 H 11.24365586 6.74094161 25.31503505 C 10.35322849 5.20754730 24.16108952 H 11.31734346 4.77450295 23.86395320 H 9.66494056 5.06632056 23.31422419 C 9.80711852 4.46159349 25.38470311 H 9.66197042 3.39974431 25.13618416 H 10.56187507 4.48936954 26.18960963 C 8.49929940 5.06966865 25.89876316 H 7.70955461 4.94143628 25.14042541 H 8.15899816 4.54521028 26.80414370 C 8.67015668 6.57249432 26.19048383 H 7.71394380 7.02434279 26.49056104 H 9.36149018 6.68314626 27.04679588 C 9.23194778 7.28536560 24.99493766 C 8.62178409 8.35883055 24.43163462 H 7.72897296 8.77210276 24.90863111 C 9.14784039 8.97793721 23.25499392 C 10.14307160 8.23486599 22.40418296 C 9.40155805 7.26163911 21.45522677 H 10.09689742 6.80400505 20.74289567 H 8.64666368 7.81501991 20.88052193 H 8.88066556 6.48143376 22.02039498 C 11.19830034 7.61811161 23.37348878 H 11.55025266 8.49355145 23.94374339 C 12.45258851 7.03054401 22.75598077 C 13.68665631 7.59091451 23.11472893 H 13.70090165 8.43924753 23.80151087 C 14.88902998 7.10096478 22.60608201 H 15.83072418 7.56354832 22.90222083 C 14.88257387 6.02949591 21.71395330 H 15.81753034 5.64425771 21.30734396 C 13.66452196 5.45796612 21.34392220 H 13.64433202 4.62121176 20.64525976 C 12.46627305 5.94930442 21.86010186 H 11.53559901 5.47811063 21.55261313 C 10.71322281 9.33055000 21.48792547 C 9.02789076 10.25999660 22.79120175 C 10.10506561 14.22460474 19.77160233 H 10.14125909 15.19494497 19.27783553 C 10.92107351 13.17876570 19.33852349 H 11.60237271 13.32823119 18.50113138 C 8.21708091 11.34779926 23.23149096 H 7.54170370 11.17965786 24.06852555 C 8.28777825 12.55333113 22.61224403 H 7.66428208 13.38408110 22.94367883 C 9.18144956 12.77544967 21.49768652 C 9.24424980 14.01573260 20.84507910 H 8.59966330 14.82151799 21.19915953 C 10.88578700 11.93128163 19.96369352 C 10.01905827 11.71969425 21.04350587 NAME = C19H26N2O4:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C19H26N2O4/c1-18(2,3)15(16(23)20-4)21-17(24)19(11-10-14(22)25-19)12-13-8-6-5-7-9-13/h5-9,15H,10-12H2,1-4H3,(H,20,23)(H,21,24)/t15-,19+/m1/s1 # SMILES : CNC(=O)[C@H](C(C)(C)C)NC(=O)[C@]1(CCC(=O)O1)Cc1ccccc1 # Smarts: Unknown # Reference code: UTUGOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.79610548 43.14059278 32.22086950 C 39.36758052 43.79150283 30.24818600 H 38.41768681 44.29344130 30.06382633 O 38.78525057 43.95852915 36.36689788 O 40.00390401 43.38540639 34.55531486 O 43.55413605 43.35108951 33.89937446 C 42.38331166 43.72740512 33.97125412 C 41.25851278 42.69976513 34.25855522 C 40.79568749 42.49226046 31.72452483 C 41.04501350 41.78821290 33.03689350 H 40.20331570 41.12327129 33.28281899 H 41.94367184 41.16149589 32.95238513 C 40.36523991 43.80095465 29.27061840 H 40.19723954 44.30866649 28.32096602 C 41.78788912 42.50846309 30.73648525 H 42.74055123 42.01346829 30.93083218 C 41.57582892 43.15453301 29.51728605 H 42.36234423 43.15684338 28.76256615 C 39.76338661 43.42465109 35.91607685 C 41.58361168 41.90632276 35.54151527 H 41.13801018 40.90406874 35.47091203 H 42.66618628 41.79632791 35.65798941 C 40.90247403 42.72234483 36.63540891 H 41.56178311 43.50187233 37.04787556 H 40.51583543 42.14098600 37.47854056 O 41.20282631 47.44903855 34.83252890 N 41.96718248 45.00282246 33.80305787 H 40.98313934 45.21849514 33.95009895 C 42.95355032 46.70439916 32.21115206 C 42.39543420 47.17554444 34.70036855 C 41.55081543 46.93542961 31.62537430 H 40.99788099 45.99210188 31.53163641 H 41.63774740 47.36394176 30.61727324 H 40.95819553 47.62355717 32.24149425 C 43.73552556 48.02890915 32.22058702 H 44.73482049 47.91132924 32.66703064 H 43.20532585 48.81973816 32.76832579 H 43.88091844 48.38004099 31.18995895 C 42.87031197 46.13327879 33.67465466 H 43.87055458 45.76025475 33.94271232 C 43.71028209 45.68087642 31.34924527 H 44.73235841 45.52095651 31.72010147 H 43.77262698 46.03552910 30.31063033 H 43.20099062 44.71153559 31.33821855 N 43.38323000 47.74507297 35.44575891 H 44.33949600 47.47043395 35.25791685 C 43.13036338 48.80035771 36.40852879 H 42.04537998 48.88006115 36.53316150 H 43.58825765 48.56167092 37.37730227 H 43.51877766 49.76835157 36.05915116 NAME = C26H24FNO2:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C26H24FNO2/c1-2-3-14-22(20-12-8-5-9-13-20)26(30)23-17-21(27)15-16-24(23)28(25(26)29)18-19-10-6-4-7-11-19/h3-17,22,30H,2,18H2,1H3/b14-3+/t22-,26+/m0/s1 # SMILES : CC/C=C/[C@H]([C@]1(O)C(=O)N(c2c1cc(F)cc2)Cc1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: UWEPOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.58747010 36.41857129 42.99961235 N 31.21883701 40.86366678 46.92816683 C 32.10604940 40.83634967 47.98967244 O 31.98782993 40.17495796 49.00459555 C 34.59333152 40.88114801 47.59867869 H 34.59046116 40.39805964 48.58821493 C 34.51189981 39.80379086 46.55203419 H 34.37738476 40.11917627 45.51232342 C 34.58819294 38.49704197 46.82656939 H 34.70801854 38.18794461 47.87132362 C 34.55559472 37.39632577 45.81005999 H 34.32355597 37.81488550 44.81866624 H 33.73795984 36.69790995 46.05783780 C 35.87441600 36.61035668 45.75317928 H 36.70747612 37.26479376 45.46410318 H 35.81456326 35.78981855 45.02565319 H 36.11898940 36.17329279 46.73135164 C 29.97253913 40.12269141 46.92504060 H 29.12733938 40.82668179 46.86170512 H 29.92496387 39.63692173 47.91160171 C 29.87271896 39.09499021 45.81685473 C 30.97857199 38.31206082 45.46805348 H 31.92378226 38.46495153 45.98719281 C 30.87668961 37.35498526 44.45993426 H 31.74744926 36.75449139 44.19569067 C 29.66605831 37.16549183 43.78933078 C 28.55878068 37.94215182 44.13266484 C 28.66476879 38.90461885 45.13836174 H 27.79887482 39.51746315 45.39675437 F 33.35179305 44.56859583 43.48178407 C 33.29657837 41.77870922 47.63137970 O 33.37070250 42.75739080 48.65813497 H 34.24466063 43.18407615 48.58879106 C 32.86514463 42.34050052 46.29248709 C 33.44588512 43.30553577 45.48273823 H 34.37284025 43.81002757 45.74848209 C 32.79250905 43.62974174 44.29306186 C 31.59983656 43.03483710 43.90500961 H 31.13878784 43.32494505 42.96262021 C 31.00232765 42.07723584 44.73503256 H 30.06730542 41.60469090 44.44111685 C 31.64403622 41.75199539 45.92568007 C 35.84581100 41.73554772 47.50356961 C 36.41645036 42.25011115 48.68001024 H 35.98266607 41.97933096 49.64418085 C 37.57936083 42.87377378 46.23149274 C 36.45434184 42.05179341 46.27923006 H 36.04933272 41.64877033 45.35222272 C 37.54176910 43.07622130 48.63336314 H 37.96791852 43.46095696 49.55992976 C 38.12368498 43.39565720 47.40708716 H 39.00365316 44.03718249 47.36682012 H 38.03583358 43.10587971 45.26914827 NAME = C8H13NO2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H13NO2/c1-9-6-2-8(10)3-7(9)5-11-4-6/h6-7H,2-5H2,1H3/t6-,7+ # SMILES : O=C1C[C@@H]2COC[C@H](C1)N2C # Smarts: Unknown # Reference code: XMZNON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.95500103 18.72704662 21.56287041 C 13.71300578 19.08441390 19.13522342 H 13.82098884 18.00408897 18.96848216 H 13.62501437 18.38561030 23.69370016 H 12.18343042 18.13550467 22.65267409 H 14.15561002 17.67255242 21.31602240 H 15.83386133 19.09082301 22.67942021 H 15.95235811 19.29716040 20.92515224 N 13.17384701 19.30896964 20.46550770 H 13.00413320 19.46997929 18.38996484 C 12.85476643 20.70560415 20.78265576 C 11.99889481 20.70426543 22.05301186 C 15.29965810 19.46802117 21.79801783 C 15.12157506 20.97141862 21.93522061 C 14.12388663 21.58233852 20.96456915 H 12.24414653 21.11046957 19.96024443 H 14.69844275 19.55491607 18.93604357 H 11.05566940 20.16327577 21.85275750 H 11.76649133 21.72716493 22.37571181 H 13.88226803 22.60030984 21.29602080 H 14.63267563 21.67062345 19.98965500 O 15.76994018 21.64164433 22.72084104 O 12.69363801 20.09732731 23.14149069 NAME = C30H22O2:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C30H22O2/c31-29(24-19-11-4-12-20-24)28-26(22-15-7-2-8-16-22)25(21-13-5-1-6-14-21)27(30(28)32)23-17-9-3-10-18-23/h1-20,26,31H/b29-28-/t26-/m1/s1 # SMILES : O/C(=C\1/[C@H](c2ccccc2)C(=C(C1=O)c1ccccc1)c1ccccc1)/c1ccccc1 # Smarts: Unknown # Reference code: UXEWAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.49092249 17.99674231 29.30075554 H 29.51707535 18.46944421 29.42003128 C 30.57964845 16.68310157 28.84940149 H 29.66921167 16.13052289 28.61779338 C 31.82736576 16.07546566 28.68987194 H 31.89459450 15.04544114 28.34028173 C 31.98887086 21.19803124 27.84713653 C 30.77283136 21.73703357 27.41106797 H 30.11036967 22.21827114 28.13127457 C 30.41167971 21.67525131 26.06624164 H 29.46434377 22.10568317 25.74130884 C 31.25971452 21.06825875 25.13686727 H 30.97806321 21.02306889 24.08507664 C 32.47073154 20.52327000 25.56391091 H 33.14048942 20.04766223 24.84732114 C 32.83006268 20.58685530 26.91102126 H 33.43778937 23.04777556 27.60274965 C 30.74653980 20.64889919 31.00405789 C 30.96642352 22.11198519 31.06132260 C 31.98043657 22.46354393 30.09308238 C 31.56166230 20.12970432 30.03958416 C 29.83775745 19.94198422 31.91829806 C 28.55732635 20.45667794 32.18290614 H 28.24634258 21.38758290 31.71214389 C 27.68756916 19.78580809 33.04125035 H 26.69521780 20.19543790 33.23006392 C 28.08503719 18.60081054 33.66229714 H 27.40549765 18.08055319 34.33728829 C 29.36331011 18.09114104 33.42240580 H 29.68777960 17.17373546 33.91365816 C 30.23158544 18.75493284 32.55986046 H 31.22980379 18.35620779 32.38234051 C 31.65164856 18.73398527 29.59277422 C 32.51438313 23.74344756 30.12676333 O 30.41824973 22.91327331 31.86416334 O 31.99276458 24.62795271 30.97673828 H 31.24229409 24.12091837 31.48630678 H 33.77991088 20.16299785 27.23932551 H 33.44411228 21.01461935 29.41165763 C 32.98775048 16.79613133 28.97637123 H 33.96540657 16.32917911 28.85705217 C 32.90113159 18.11617778 29.41429301 H 33.81269578 18.66928407 29.64180531 C 33.68401771 24.25435709 29.38490101 C 35.58884568 25.76402102 29.34130452 H 36.18869594 26.53442563 29.82573937 C 35.94804845 25.28748514 28.07811659 H 36.82701886 25.68616000 27.57153650 C 35.16870074 24.30561658 27.46453077 H 35.42724198 23.94235334 26.46992823 C 34.04779322 23.78931939 28.11144718 C 34.46302520 25.26079599 29.98593313 H 34.17451139 25.63433792 30.96639255 NAME = C21H30N2O6(2):GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C21H30N2O6/c1-14(17(24)12-22(5)19(26)29-21(2,3)4)18(25)23-16(13-28-20(23)27)11-15-9-7-6-8-10-15/h6-10,14,16-17,24H,11-13H2,1-5H3/t14-,16-,17+/m1/s1 # SMILES : C[C@@H](C(=O)N1[C@@H](COC1=O)Cc1ccccc1)[C@H](CN(C(=O)OC(C)(C)C)C)O # Smarts: Unknown # Reference code: UXUGUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.24749047 42.22759354 35.54760426 H 40.95795899 41.41261653 34.86953187 H 41.17907554 41.87350158 36.58022477 O 41.25272429 43.06857151 32.56612050 H 40.65551073 43.82624216 32.65229161 H 42.02986488 44.62187303 34.63616382 H 40.53907514 43.05270642 35.40408840 O 47.04126326 40.20482604 33.60327887 O 44.91812508 39.90849032 32.89958758 O 44.85777521 42.55599835 35.64972452 O 43.35395670 41.11803376 36.63963106 N 45.98106186 42.01170546 32.79917983 N 42.59316926 42.72112495 35.27323353 C 45.86117766 40.63924848 33.08109130 C 47.90797551 41.32865845 33.86400162 H 48.92426317 41.03677869 33.57865986 H 47.87262171 41.54815001 34.94037910 C 47.34797133 42.48967466 33.02937556 C 43.54240218 42.42776104 32.36542984 H 43.40626253 41.52751196 32.97614991 C 43.29038320 42.04331049 30.89501146 H 43.94508981 41.21423506 30.60045810 C 43.70962157 42.16075074 35.84293599 C 44.34760439 40.41794602 37.47883975 H 43.04035640 38.68227782 37.43249814 H 45.52991679 42.17135198 38.00506023 C 45.42135297 39.75556608 36.61459223 H 44.96791135 39.19773038 35.78583931 H 45.99920245 39.05014014 37.22706881 H 46.10692381 40.49767404 36.19875796 C 48.16405405 41.65520931 30.73843694 C 49.22995675 40.74516984 30.71586658 H 50.07924166 40.89437407 31.38540087 C 49.22787730 39.65762350 29.84195353 H 50.06701580 38.96186267 29.84091951 C 48.15587076 39.46264515 28.97040102 H 48.15056658 38.61183288 28.28945500 C 47.09543086 40.37041440 28.96913985 H 46.25872248 40.23327832 28.28399388 C 47.10350989 41.45776206 29.84155804 H 46.27857542 42.17048148 29.82401198 C 43.48755609 39.35941898 38.17123943 H 42.67921807 39.83035473 38.74543516 H 44.10176608 38.76523545 38.85982739 C 44.94151878 41.39121075 38.49966561 H 45.59710177 40.84487660 39.19130394 H 44.14538166 41.86553578 39.08893952 O 45.28077947 44.09842103 32.30166859 H 47.29295757 43.41185894 33.62109297 C 44.97251256 42.92681214 32.49204638 H 43.47475195 42.89823799 30.22933887 C 42.58504844 43.52220761 32.86252516 H 42.80122004 44.45337347 32.31096230 C 42.76082331 43.84235615 34.36100122 H 43.76239215 44.25747378 34.52273145 C 48.12367161 42.79477970 31.72354040 H 47.65737632 43.67770949 31.26785548 H 49.14359770 43.08583605 32.01707861 NAME = C20H23N3O7:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H23N3O7/c1-3-29-19(25)15-9-11-21-16(24)10-12-22(21)18(17(15)20(26)30-4-2)13-5-7-14(8-6-13)23(27)28/h5-9,17-18H,3-4,10-12H2,1-2H3/t17-,18+/m0/s1 # SMILES : CCOC(=O)[C@@H]1[C@@H](c2ccc(cc2)N(=O)=O)N2CCC(=O)N2CC=C1C(=O)OCC # Smarts: Unknown # Reference code: UZITAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.88181075 52.70879932 40.48923134 H 34.25531490 52.91365759 38.76420700 H 33.33477982 51.49360040 39.30706202 O 37.95222834 45.60715250 42.88155848 C 36.06020621 44.75509934 41.10003109 H 36.04243376 44.73819494 40.00295060 H 36.91622973 44.17297234 41.46043066 C 34.75183661 44.27543566 41.69703512 H 33.91052997 44.88645011 41.34387481 H 34.56783603 43.23654440 41.38997160 H 34.77614953 44.31129056 42.79352990 O 34.83184555 45.13105823 45.11260953 C 36.95200412 45.91983744 46.14265627 H 36.72394954 45.40130014 47.07880929 H 37.73990752 45.36201013 45.61570577 C 35.71245423 45.96838819 45.25286862 O 41.43447577 53.54790622 43.89685485 O 36.27448511 46.15624987 41.44551032 O 37.43147803 49.81994481 40.53233250 O 35.27533910 50.46312658 40.80986414 C 39.83211520 49.75369664 43.79953471 H 40.43016155 48.88841276 43.50977453 H 41.45918948 51.16866084 43.54840962 C 37.86340632 48.20043856 44.04283904 C 34.58892981 47.80586070 43.99708757 H 33.92603173 46.98095553 43.68631204 C 34.93146925 48.68450207 42.84250881 H 34.12511115 49.32571260 42.48526652 C 36.12769251 48.76114170 42.23356161 C 37.33826756 47.93723505 42.61402808 H 38.14167707 48.26296258 41.93099546 C 37.22263264 46.43010694 42.36099886 C 36.36218977 49.71545058 41.11202405 C 35.45779798 51.42566088 39.73758985 H 36.28983687 52.09216301 40.00444512 H 35.74666194 50.88364078 38.82614559 O 39.51958802 54.40537919 44.50953548 N 40.24214616 53.45535260 44.19775339 N 36.78214698 48.05895257 45.06591449 N 35.74053505 47.19635613 44.62486038 C 39.63328971 52.10781914 44.18177920 C 38.29460958 51.96477654 44.53929377 H 37.72174302 52.84438444 44.82345900 C 37.72725123 50.69455288 44.52304348 H 36.68813666 50.54989438 44.81080222 C 38.48489172 49.57877391 44.14487362 C 40.41599233 51.01518419 43.81360264 H 38.65223395 47.44486734 44.20052864 C 37.27087787 47.40816908 46.31268218 H 38.33280170 47.63873884 46.44963118 H 36.71707535 47.83129063 47.16326021 H 34.02450796 48.40093293 44.74032493 NAME = C8H7N5S3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H7N5S3/c1-6-2-4-7(5-3-6)8-9-15-11-14-12-16(10-8)13-15/h2-5H,1H3 # SMILES : Cc1ccc(cc1)C1=N[S@@]2[N][S@]([N]1)[N]S[N]2 # Smarts: Unknown # Reference code: AJIGEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 132, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 34.71356299 35.94106133 22.94847161 S 32.71406750 33.78145011 23.69633138 N 32.39298930 35.22009085 23.02158618 N 34.26598670 33.32648620 23.39807928 C 32.99980701 37.25442082 21.91772165 C 31.65461078 37.48099354 21.59382251 H 30.90551545 36.75979947 21.91522846 C 31.28675068 38.61295730 20.87315971 H 30.23553360 38.77478074 20.63019484 C 33.96382342 38.18770267 21.50284886 H 35.00833934 38.01377971 21.75428655 C 32.24108644 39.54960747 20.45352395 C 33.58574948 39.31390044 20.78360641 H 34.34752908 40.02923469 20.46901495 C 31.84529078 40.77249141 19.67294782 H 30.76233581 40.81231429 19.50624441 H 32.14152125 41.69161891 20.19877958 H 32.34006588 40.79280261 18.69110760 S 33.98219575 34.53362122 26.17720608 N 32.65966726 34.12350347 25.44737020 S 35.30307889 34.58425702 23.61268602 N 35.25937012 34.92884356 25.36302535 NAME = C15H13NO2S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H13NO2S/c1-15(12-8-4-2-5-9-12)14(17)16(19(15)18)13-10-6-3-7-11-13/h2-11H,1H3/t15-,19+/m0/s1 # SMILES : O=C1N(c2ccccc2)[S@](=O)[C@@]1(C)c1ccccc1 # Smarts: Unknown # Reference code: UZOGEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.86711294 51.06983251 47.62079994 O 32.94563882 47.62558710 45.47999572 N 32.44902461 50.20064270 46.10814871 C 32.01950997 48.86754387 47.86489835 C 31.63979280 50.21661305 47.23535581 C 30.93717802 47.81620973 47.68492168 H 30.12070368 48.01395395 48.39222396 H 31.31956149 46.80289393 47.85933128 H 30.52991444 47.84308165 46.66807466 C 32.69150590 48.95036270 49.20460541 C 32.68289834 51.14499860 45.08837788 C 32.15087252 52.44154624 45.17554300 H 31.53603663 52.71383951 46.02952315 C 32.41598393 53.35548669 44.15740758 C 33.20320305 52.99948554 43.06108841 C 33.72497201 51.70718361 42.98078017 H 34.33351833 51.41331784 42.12601174 C 33.46353068 50.77622286 43.98296852 H 33.84981597 49.76092170 43.90051889 C 32.65372192 47.88147352 50.11263397 H 32.09218031 46.97985017 49.87401447 H 33.28203421 47.11506241 52.02291483 H 32.00067269 54.36069467 44.22802545 H 33.40461703 53.72236452 42.27142357 C 33.42351776 50.09771685 49.55643048 H 33.45728319 50.95211798 48.87973483 C 33.32735063 47.95629384 51.33138633 C 34.05267770 49.09974276 51.66658470 H 34.57641942 49.15797780 52.62037910 C 34.09726648 50.17121750 50.77313346 H 34.65409720 51.07304575 51.02655639 NAME = C23H30O6:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C23H30O6/c1-13-18(28-12-15-5-7-16(27-4)8-6-15)11-17-19(13)20-23(26,10-9-22(17,3)25)14(2)21(24)29-20/h5-10,13-14,17-20,25-26H,11-12H2,1-4H3/t13-,14-,17-,18-,19+,20+,22-,23-/m0/s1 # SMILES : COc1ccc(cc1)CO[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@H]1OC(=O)[C@@H]([C@]1(C=C[C@]2(C)O)O)C # Smarts: Unknown # Reference code: UZUHED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 7.21660033 32.27548357 19.42969283 O 7.13903376 29.73076520 21.15153722 O 5.36646881 28.76319119 20.15769974 C 6.95355148 31.54905321 25.27944646 H 6.11608177 31.79187690 25.96001170 C 6.45074962 31.03476497 23.92185532 H 5.69932956 31.77024753 23.58830226 C 7.72111884 31.16615399 23.04039729 H 8.35554659 30.30667415 23.30750439 C 7.59402692 31.06683601 21.51792706 H 8.60004028 31.15106625 21.09341308 C 6.65783006 32.04128899 20.74061115 C 5.39026706 31.19407626 20.53653430 H 4.78005232 31.28910574 21.45245164 C 5.91441165 29.76199322 20.55600098 C 4.52298368 31.51065079 19.32461397 H 5.10896382 31.46121471 18.40134884 H 3.70824055 30.77966070 19.25899766 C 5.80547945 29.65221348 24.00553893 H 6.55330864 28.88056661 24.22286292 H 5.29518700 29.36678566 23.07956615 H 5.06008944 29.62914587 24.81325907 H 9.20943719 28.65964061 25.87437314 C 8.00356754 30.71130970 27.25110776 H 7.04157794 30.76102436 27.80060222 H 8.52008036 31.67608142 27.42983990 C 8.84870458 29.58202615 27.78582044 C 9.10358174 29.49489093 29.15600043 H 8.67792481 30.23682451 29.83524722 C 9.89311117 28.47430941 29.68936205 C 10.44403730 27.51054078 28.83427875 C 10.19216906 27.58667753 27.45849469 H 10.62287312 26.82815668 26.80574653 C 9.40449616 28.61062823 26.94393440 H 8.07664559 32.69901826 19.60099336 O 9.37306263 33.29211135 21.49166439 H 9.66376352 34.11871066 21.07330346 C 8.47958279 32.43836916 23.56708738 H 9.52555313 32.15792485 23.75514258 C 7.77836710 32.78194140 24.90837152 H 8.48781713 33.06692131 25.69540533 H 7.08610018 33.62739514 24.77686244 C 6.36799325 33.38239810 21.36893732 H 5.42352395 33.83264562 21.05244017 C 7.17001132 34.10120963 22.16409923 H 6.82594220 35.08907026 22.48093907 C 8.54825583 33.67578462 22.63862121 H 4.08315498 32.51363558 19.39995421 C 9.25601826 34.83729901 23.34524281 H 10.24735306 34.52325415 23.69538977 H 8.68335494 35.20849301 24.20414446 H 9.38211613 35.68274586 22.65122797 O 11.23008794 26.46633577 29.24107366 H 10.06622645 28.44016956 30.76278794 C 11.50574113 26.34699872 30.63148566 H 12.04787445 27.22640053 31.01556197 H 12.13896967 25.46022992 30.73500070 H 10.58353319 26.20433598 31.21785426 NAME = C20H26N2O3:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C20H26N2O3/c1-13(2)17-18(24-3)22-20(19(21-17)25-4)11-10-15(12-16(20)23)14-8-6-5-7-9-14/h5-9,13,15,17H,10-12H2,1-4H3/t15-,17+,20-/m0/s1 # SMILES : COC1=N[C@H](C(C)C)C(=N[C@@]21CC[C@@H](CC2=O)c1ccccc1)OC # Smarts: Unknown # Reference code: VAGHER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.49096663 48.50611016 33.05101922 H 31.08594286 47.02254452 33.81733164 C 29.21608044 47.72579268 34.66368357 H 28.72099514 48.70336352 34.79418034 C 29.39985779 47.10895039 36.05900350 H 29.85997259 46.11540134 35.96971830 H 28.41358217 46.95924738 36.52243365 C 30.24008728 48.01109178 36.96034422 H 30.39539670 47.54616919 37.94469042 C 28.32367165 46.89307625 33.76630707 C 28.66545748 45.58078594 33.40667553 H 29.59573032 45.14171379 33.77147281 C 27.83156672 44.82256015 32.58614787 H 28.11581020 43.80431501 32.31941837 C 26.63681048 45.36320958 32.10535348 H 25.98585842 44.77094350 31.46249759 C 26.28512704 46.66722244 32.45337500 H 25.35593577 47.10093947 32.08313545 C 27.12337555 47.42155082 33.27654863 H 26.84316304 48.44194644 33.54476740 C 31.53677073 48.79824293 34.87427778 H 29.70213795 48.95351796 37.14472194 O 32.35059579 46.21975124 35.85050097 N 33.73893763 47.38102762 37.23989191 C 34.05678561 48.56097297 38.01510880 C 32.66986443 47.33771115 36.55639504 C 31.62863849 48.44411217 36.40288683 C 33.28018741 45.12734876 35.95115812 H 32.85947401 44.33327364 35.32662755 H 34.27107604 45.42660396 35.58709912 H 33.37607964 44.79354739 36.99243540 C 34.17573204 48.20843114 39.52954322 C 35.28764090 47.18181192 39.76020140 H 36.25257070 47.54426843 39.37865693 H 35.40668655 46.97498000 40.83258837 H 35.06174806 46.23546140 39.25145502 C 32.83876607 47.73801193 40.10936773 H 32.04712685 48.48772252 39.97133155 H 32.50764192 46.80393563 39.63310427 H 32.93161194 47.54621036 41.18664615 O 33.46552457 50.82177809 38.41725449 O 32.22535085 49.68746298 34.41735954 N 32.00995772 49.65606792 37.09933894 C 33.08192307 49.68936601 37.78211230 H 35.05367421 48.91253668 37.69664080 C 32.61564700 51.96708363 38.22863190 H 33.11308757 52.78496616 38.75820430 H 32.50928893 52.19540072 37.16078503 H 31.61842368 51.78335646 38.64982302 H 34.45852895 49.14789532 40.02827837 NAME = C13H11ClO3S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H11ClO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,1H3 # SMILES : Cc1ccc(cc1)S(Oc1ccc(cc1)Cl)([O])[O] # Smarts: Unknown # Reference code: AJUNAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 56.42755457 49.61149022 45.16962200 O 54.99476004 51.35997314 46.28936384 O 57.24705529 51.89180096 45.27060867 C 57.34979889 53.16357644 45.84442699 C 58.50666910 53.47400046 46.55882200 C 58.66362102 54.75019873 47.09511398 C 56.34352913 54.11023970 45.65602954 H 58.53047315 49.10872550 46.69402635 H 55.44934893 53.84395015 45.09654711 C 58.57363649 50.22552424 49.93357505 C 58.24129118 49.65947263 47.58767706 C 57.14013074 50.51915700 47.55013197 C 56.74615050 51.23606252 48.68082420 C 57.46691589 51.08240515 49.86310142 H 55.88704219 51.90197508 48.62752908 H 57.16363770 51.64260261 50.74832484 Cl 57.84333918 57.29082128 47.58466360 C 57.65381524 55.69595669 46.91194894 C 56.49636813 55.38599969 46.19569142 H 55.72300552 56.13935397 46.05942464 H 59.27497889 52.71382133 46.69037615 H 59.56082247 55.01120416 47.65280976 C 59.32972908 50.04316277 51.22077515 C 58.94623800 49.51876751 48.77831202 H 58.99799022 49.13089780 51.73940563 H 60.40793533 49.93944826 51.04313873 H 59.17189456 50.88583643 51.90456183 H 59.80360039 48.84522098 48.81406916 NAME = C29H34P2S2:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C29H34P2S2/c1-18-17-19(2)31(33)27(25-15-11-8-12-16-25)21(4)23(6)29(31)28-22(5)20(3)26(30(18,28)32)24-13-9-7-10-14-24/h7-16,18-19,30-31H,17H2,1-6H3/t18-,19-/m0/s1 # SMILES : CC1=C2C3=C(C)C(=C([P@]3([S])[C@H](C[C@@H]([P@]2(C(=C1C)c1ccccc1)[S])C)C)c1ccccc1)C # Smarts: Unknown # Reference code: VAJGUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.83680290 69.14269033 73.56942138 H 58.82421757 71.97331146 77.74475696 P 62.39080799 72.06490261 72.79100478 P 61.98501308 72.97446461 69.25598172 S 64.31526296 72.16152939 73.16689559 H 60.59643332 73.40794239 72.00737577 C 61.88337399 71.04790631 71.36417003 C 61.02216648 70.08475422 71.79009795 C 60.74879014 70.09689087 73.24809299 C 61.35524778 71.09837315 73.94687670 C 62.31723538 71.35369717 70.02433752 C 63.06528553 70.60340498 69.17095507 C 63.38387657 71.26259820 67.88077999 C 62.92857325 72.54128494 67.75104086 C 60.35816315 69.10005397 70.87815416 H 60.49851866 69.38721203 69.83048743 H 59.27947093 69.03420748 71.07588527 H 60.77026546 68.08725828 71.01312809 C 59.89298194 69.02687951 73.85762101 H 59.94648084 69.04508432 74.95094553 H 60.20616094 68.03207886 73.50974723 C 61.22725140 71.40018079 75.37859590 C 59.95430825 71.54652032 75.96312116 H 59.06587790 71.44317816 75.33977629 C 59.81924127 71.85848070 77.31436565 C 60.95271434 72.03565186 78.11012839 H 60.84796077 72.28190899 79.16665247 C 62.22067232 71.90076537 77.54088884 H 63.11139091 72.03842468 78.15415546 C 62.36093010 71.58838444 76.19016106 H 63.35075308 71.48826423 75.74693543 C 63.57301101 69.23252897 69.49521246 H 63.43701572 69.01122804 70.55931529 H 64.64076376 69.13321549 69.25635213 H 63.04254025 68.46063618 68.91506428 C 64.11935702 70.50544988 66.81555288 H 63.67530383 69.51063831 66.66754902 H 65.17245227 70.34177930 67.09159593 H 65.28554742 73.20610698 66.60924878 C 64.43712635 73.70057070 66.13573360 C 64.65260532 74.58903112 65.08427088 H 65.66705249 74.76525806 64.72602888 C 63.57603874 75.26000673 64.50099582 H 63.74387676 75.95676492 63.67989543 C 62.28415186 75.03593876 64.98138101 H 61.43753674 75.55605390 64.53288964 C 62.06348629 74.14790782 66.03227850 S 60.10012439 73.47419306 69.02862645 C 61.54496364 73.69274694 72.49249321 C 62.32788970 74.63599730 71.55191450 H 63.12334485 75.11587707 72.14402439 H 61.61678050 75.43160276 71.27811937 C 63.01662685 74.15372771 70.25561442 H 63.90682490 73.55958215 70.52153005 C 61.25932339 74.42690821 73.80885998 H 62.17998345 74.56627092 74.39254921 H 60.53738286 73.89281007 74.43565276 H 60.84509893 75.42165076 73.59041611 C 63.43231958 75.37667635 69.42795686 H 62.55491763 75.88604424 69.00554834 H 64.10199546 75.11297232 68.60252345 H 63.95947015 76.09342310 70.07386144 C 63.13832775 73.45971046 66.62425059 H 61.05563904 73.97788951 66.40853483 NAME = C9H13NO3S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H13NO3S/c1-6-5-9-3-2-7(13-9)4-8(9)14(11,12)10-6/h2-3,6-8,10H,4-5H2,1H3/t6-,7-,8-,9-/m1/s1 # SMILES : C[C@H]1NS(=O)(=O)[C@H]2[C@]3(C1)C=C[C@@H](O3)C2 # Smarts: Unknown # Reference code: XOHCOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.84581845 33.62949910 30.42015030 N 24.97581039 35.21026225 30.90196206 H 24.50355173 34.33378209 31.13398703 C 24.37622697 35.58137918 27.97219524 C 25.62712462 34.64460848 28.28558794 H 25.35661753 33.58268775 28.26874109 C 26.61492842 35.07157814 27.17722028 H 26.93752013 34.23454046 26.54899116 H 27.49601174 35.55794455 27.61072979 C 24.64772844 35.34281643 25.71250734 H 24.64470083 35.04117195 24.66824646 C 23.80214031 34.98920282 26.68659618 H 22.94124920 34.32661240 26.63724627 H 22.76609700 35.00706041 29.25701710 H 22.40785355 35.73085060 31.71855154 O 27.12091843 36.09854369 29.95776324 O 25.04205421 36.76206836 27.48453716 C 25.75123552 36.12330169 26.40685977 H 26.31062550 36.86052566 25.82528129 C 23.40611089 35.89022443 29.09370356 H 22.74739862 36.70117359 28.75047502 C 24.07333480 36.27712827 30.42235928 H 24.71447684 37.15536475 30.25812669 C 23.05584693 36.59643152 31.51236510 H 22.41063002 37.42929692 31.20440206 H 23.56379578 36.87437056 32.44333698 NAME = C14H11FN2S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H11FN2S/c15-13-8-4-5-9-14(13)18(17-11-16)10-12-6-2-1-3-7-12/h1-9H,10H2 # SMILES : N#C[N][S@@](c1ccccc1F)Cc1ccccc1 # Smarts: Unknown # Reference code: AKERUE01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 13.26823248 22.37239470 26.64695259 N 12.59338412 21.11243980 27.42129678 N 12.13559745 21.37527734 29.86849434 C 15.02561166 21.96858424 26.45113272 C 12.68707305 21.97177202 24.93807505 H 12.81091701 20.88342303 24.86947804 H 11.61637093 22.20620241 24.99187533 C 13.40049123 22.72868427 23.86469950 C 15.47096287 20.67137042 26.70337590 H 14.73886166 19.92414306 27.01392490 C 12.37077715 21.31450403 28.71871508 C 14.47687339 22.14444104 23.18263416 H 14.77792636 21.12482538 23.42579663 H 13.41157641 25.77545967 22.32974217 C 14.78575719 24.16664697 21.89592467 H 15.32321968 24.72576331 21.13040857 C 15.16474516 22.85900585 22.20288717 F 15.51178102 24.21656107 25.87115377 C 15.94483442 22.95695768 26.10237866 C 13.02472777 24.04122382 23.54627232 H 12.18973933 24.50575898 24.07287925 C 13.71288442 24.75591079 22.56833017 C 17.73369581 21.36870572 26.21860539 H 18.79419072 21.13567045 26.12923799 C 16.82581373 20.36979684 26.58158179 H 17.17493268 19.35778272 26.78094188 C 17.29877673 22.67276936 25.97969487 H 17.98796078 23.46873444 25.70227309 NAME = C27H30N6:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C27H30N6/c1-23(33(21-26-12-4-8-16-30-26)22-27-13-5-9-17-31-27)18-32(19-24-10-2-6-14-28-24)20-25-11-3-7-15-29-25/h2-17,23H,18-22H2,1H3/t23-/m1/s1 # SMILES : C[C@@H](N(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1 # Smarts: Unknown # Reference code: VARHUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.93939435 29.57877681 20.51604539 C 31.93583666 31.36881598 19.07706991 H 31.13073953 27.63764511 20.87705036 N 32.41910874 30.95044080 25.41614762 N 31.76300963 28.44118809 22.68819908 C 31.61136921 29.60562605 23.55000921 C 32.79465654 30.86006338 26.82279619 C 32.86603812 32.19714048 24.80045739 C 31.41862291 27.17921265 23.32654923 C 31.14899582 28.61876866 21.37839496 C 31.91670726 29.90399732 27.60108025 C 30.52912875 29.87300470 27.40128925 C 29.75818301 28.99498512 28.15544314 C 30.39308858 28.17395745 29.08887124 C 31.77702667 28.27737218 29.21978408 H 31.67599244 30.49428467 22.90458992 H 30.61249662 29.64794753 24.03665830 H 32.68507831 31.86551202 27.26147895 H 32.79084757 32.09347982 23.70743045 H 31.80991575 27.19845823 24.35334913 H 30.31978931 27.02324180 23.40631140 H 30.09924454 28.97427394 21.42450958 H 30.08590483 30.52949493 26.65406280 H 28.67695810 28.95100902 28.02048576 H 29.83185046 27.46787033 29.70010085 H 30.14323556 32.37676984 24.79107049 H 30.18184295 25.04430725 22.10700207 H 31.34263075 32.12346708 18.55432443 N 32.64756138 34.46636075 25.66230282 C 32.00743591 33.36982888 25.22616272 C 30.60941938 33.29463225 25.14809178 C 29.85136425 34.39485298 25.53268827 C 30.51089314 35.53780805 25.98912602 C 31.90356451 35.52036189 26.03136014 H 28.76279220 34.36584691 25.47643210 H 29.96007427 36.42261017 26.30662242 H 32.45799998 36.39349343 26.38478003 H 33.82932328 23.10192649 20.85122751 C 33.33378727 29.45890573 20.42751237 C 34.03291920 30.34994899 19.62090106 C 33.32088846 31.33130637 18.92798671 H 33.83681274 28.68293567 21.00364770 H 35.11771889 30.28330938 19.53266985 C 32.68365788 29.71762714 24.64993921 C 34.11105988 29.56060690 24.11149625 N 32.53379573 29.11485785 28.49596150 N 33.39425608 25.98721747 22.56679661 C 32.04963031 26.00140225 22.61655219 C 31.26914988 24.98987335 22.04652599 C 31.89861937 23.92636568 21.40027195 C 33.28969728 23.90911244 21.34526129 C 33.98577558 24.96179503 21.94511981 H 32.51094603 28.90201967 25.36973556 H 33.84913341 30.56353419 26.98811022 H 33.91950970 32.45356050 25.02151813 H 34.32646767 30.28495681 23.31336967 H 34.24562820 28.55664274 23.69054461 H 34.84873791 29.70137766 24.91318507 H 32.31348651 27.65132745 29.93753217 H 31.31150276 23.12913527 20.94405924 H 35.07878532 24.98010544 21.92844033 H 33.82621778 32.05480142 18.28896468 NAME = C10H16N2O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H16N2O2/c1-2-12-10-8(6-14)3-7(5-13)9(10)4-11-12/h4,7-8,13-14H,2-3,5-6H2,1H3/t7-,8+/m0/s1 # SMILES : OC[C@H]1C[C@H](c2c1n(CC)nc2)CO # Smarts: Unknown # Reference code: VASLAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.79173403 28.28364042 34.46866052 H 26.75545982 29.69432921 34.75403581 O 25.98050522 27.79962843 35.22152448 H 25.28906369 28.17816927 35.78601618 C 27.39961896 31.22012931 37.61518194 H 27.45557279 31.57326056 38.65710011 C 26.89488184 29.73672870 37.56488783 H 25.81781917 29.69240784 37.33440463 H 27.01122371 29.28680750 38.55848407 C 27.76243723 28.94115749 36.52997583 H 28.00551568 27.94586049 36.93253368 H 26.43306552 31.89874355 35.79796593 C 26.46292111 32.17211730 36.86806959 H 25.44303476 32.06747820 37.28127214 O 26.93964448 33.51038755 37.04133211 H 26.37316234 34.10555940 36.52881262 H 30.84849304 29.15850581 35.33602749 N 30.81993184 31.09928034 36.13022041 N 29.87754199 31.79933876 36.81439816 C 28.75275276 31.06182739 36.98995155 C 28.96615469 29.82886834 36.40501138 C 30.26759921 29.90156151 35.87378727 H 30.96384073 33.84390038 35.33781498 H 29.22605321 34.17814848 35.57128369 C 30.16865527 33.16314916 37.23767813 H 29.39094462 33.44668510 37.95598109 H 31.13572948 33.14435953 37.75871052 C 30.20297170 34.14253653 36.06878657 H 30.44435771 35.15112642 36.43032756 NAME = C13H31N2O2Si.Li:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C13H31N2O2Si.Li/c1-13(2,3)14-18(6,7)12-15(8-10-16-4)9-11-17-5;/h8-12H2,1-7H3;/q-1;+1 # SMILES : COCCN(C[Si](N(C(C)(C)C)[Li])(C)C)CCOC # Smarts: Unknown # Reference code: VASVES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.22882888 12.82506293 31.50566441 H 46.92269265 14.00986811 30.19485292 H 48.20431171 14.33549831 31.39858394 H 50.23466211 18.04018595 30.09488375 H 49.57966015 19.08312998 28.80259969 C 48.15116506 16.76878614 28.76761364 H 47.69545970 15.88915053 28.28145768 H 47.53500765 17.64332619 28.50854942 H 48.10444910 16.61803165 29.85518270 H 48.39751763 12.78095580 24.79921772 C 52.16616860 13.60573962 29.30898221 H 53.18081155 13.19175376 29.13536408 H 52.03416784 13.61116693 30.40174777 C 50.65066314 11.67264048 29.63883739 H 51.47919930 11.16742240 30.17606194 H 50.12757406 10.90173322 29.05391338 C 49.67169769 12.24406806 30.65522425 H 49.26043254 11.43713714 31.28783812 H 50.16660624 12.97673491 31.31812389 C 51.43801577 12.25903994 27.38454580 H 52.10677916 11.37193484 27.37183719 H 51.97760510 13.07098967 26.88027100 C 50.18223520 11.94172621 26.58083915 H 50.45641342 11.74322842 25.52946328 H 49.65768710 11.04443444 26.96124407 C 48.13807236 12.92900313 25.86051439 H 47.56592282 13.85827673 25.96148533 H 47.52160492 12.07975092 26.20252532 Li 49.55125885 14.01253426 28.45190523 N 51.12482992 12.72081619 28.73488663 O 48.61279009 12.89440607 29.93921026 O 49.30837835 13.07118353 26.65603129 C 52.99591939 16.36256017 30.14156783 H 53.13911638 17.42523706 29.90176363 H 53.99529322 15.91710882 30.26865026 H 52.47096461 16.30817184 31.10597071 C 53.03376784 15.72724067 27.19558594 H 52.55466362 15.26077508 26.32267101 H 54.05352405 15.32294055 27.29069671 H 53.12766449 16.80113544 26.97450858 C 49.62359715 16.92573380 28.31961069 C 50.18999273 18.18955301 29.00722879 H 51.21004924 18.39853254 28.65345455 C 49.62753097 17.16511979 26.78624170 H 50.65135755 17.32495756 26.42300744 H 49.02309493 18.04000066 26.49674603 H 49.22920582 16.28106227 26.26661051 N 50.33983752 15.71272003 28.67498355 Si 52.00383099 15.46729386 28.78354311 NAME = C20H28N2O2S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H28N2O2S/c1-13-11-14(2)17(15(3)12-13)21-19(24)20(8-5-4-6-9-20)22-16-7-10-25-18(16)23/h11-12,16,22H,4-10H2,1-3H3,(H,21,24)/t16-/m0/s1 # SMILES : O=C1SCC[C@@H]1NC1(CCCCC1)C(=O)Nc1c(C)cc(cc1C)C # Smarts: Unknown # Reference code: VATMOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.20066356 35.03837108 36.30524108 N 37.97623014 34.17037605 38.27066131 C 37.95044234 36.64198594 37.98161449 C 40.29172718 36.30128955 38.83864660 C 42.71586609 36.72522977 38.92637054 C 41.35408208 37.40455469 38.77186503 C 38.36176474 37.55759610 36.80886823 C 38.33232344 39.04439824 37.16969652 C 36.95964666 39.46497401 37.70514654 C 36.58559982 37.10940475 38.55241931 C 37.69638347 35.20396753 37.41763540 C 37.69508536 32.80187109 37.97296707 C 36.36011277 32.35898725 37.91156444 C 36.12219657 31.00852158 37.64180258 C 37.16091111 30.09522811 37.43884395 C 38.47365315 30.56747306 37.51216933 C 38.76369475 31.91059192 37.77079181 C 35.21003888 33.30073397 38.13401682 C 36.87105790 28.65159815 37.12151443 C 40.19353649 32.37941587 37.81683690 H 40.36305640 35.69454658 37.91043890 H 43.04726108 36.24485433 37.99608152 H 41.30017171 37.96252273 37.82823202 H 39.35856927 37.26404933 36.44298232 H 37.67343778 37.34780807 35.97971012 H 39.09569755 39.26308510 37.93307125 H 38.59452792 39.63834070 36.28150555 H 36.20801294 39.36089197 36.90401636 H 35.81848371 36.88408942 37.79692254 H 35.08791694 30.66027085 37.59760306 H 39.30203490 29.87357577 37.35392691 H 35.09603342 33.98366646 37.27968759 H 36.66790753 28.51701673 36.04799066 H 37.71946322 28.00461417 37.37802116 H 35.98902795 28.28890732 37.66572396 H 40.33438086 33.28769444 37.21431804 H 40.86595199 31.60604466 37.42715396 H 40.51590182 32.61261373 38.84191744 S 42.49567836 35.42797268 40.20291118 O 39.99158316 34.62160903 40.58398149 N 38.93217155 36.73543442 39.06975217 C 40.74656943 35.33973867 39.95209806 C 36.55119037 38.60076705 38.90178992 H 38.56963524 36.34168781 39.93803861 H 38.48427186 34.36918164 39.13414052 H 43.50156022 37.40858262 39.26527899 H 41.17550608 38.11188834 39.59404366 H 37.23026882 38.80046587 39.74486433 H 35.53943457 38.86713041 39.24217991 H 36.34171945 36.49651950 39.43554062 H 35.36615105 33.92472057 39.02497071 H 36.96864037 40.52779062 37.98880537 NAME = C20H26NO6P:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H26NO6P/c1-16(18-12-8-5-9-13-18)21-20(22)27-19(28(23,24-2)25-3)15-26-14-17-10-6-4-7-11-17/h4-13,16,19H,14-15H2,1-3H3,(H,21,22)/t16-,19+/m1/s1 # SMILES : COP(=O)([C@H](OC(=O)N[C@@H](c1ccccc1)C)COCc1ccccc1)OC # Smarts: Unknown # Reference code: VATWIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 53.62889864 53.76463462 60.62990153 H 55.37362827 54.45663983 59.56734446 H 53.24871030 53.19538606 59.78136813 H 52.00620045 53.20467126 61.94065375 C 57.96206477 54.96305024 63.04596805 O 56.40139300 55.42342810 65.74830401 H 57.19078890 54.20841651 63.27440813 H 58.63584274 54.54854720 62.27160783 C 56.59303800 56.02729642 61.41435259 C 55.32537717 55.21521120 61.58785861 C 52.93310069 53.76940740 61.84007390 H 56.34193125 57.05665399 61.11521321 H 57.20496694 55.58988308 60.60239968 C 53.43890744 54.48906708 62.92448746 C 54.62425659 55.21415088 62.80032161 C 57.00353398 58.36436052 64.81684018 O 57.92209832 57.56718636 65.59356927 O 57.37764671 56.17818512 62.59269280 P 57.77078117 55.97084712 65.68809979 H 52.91320578 54.48286719 63.87930042 H 55.02588310 55.74705025 63.66223848 H 57.10440218 59.38995946 65.18683719 H 55.97398013 58.01492475 64.96358396 H 57.26455096 58.30994261 63.75377212 C 64.99972041 53.58452203 61.10765720 C 64.42614964 54.02027668 59.91234434 C 63.52883125 55.08970958 59.92797748 H 64.67023154 53.52320709 58.97372129 H 63.07038660 55.43141479 58.99977522 C 64.67810207 54.21783268 62.30841392 O 61.31998602 54.30097064 64.40288586 H 59.13626151 54.26264078 64.68033943 H 65.11509560 53.86334811 63.24380943 H 65.69071225 52.74146877 61.10742749 C 63.21202710 55.72149652 61.13063423 H 62.49948830 56.54787157 61.13067675 C 58.76336084 55.22860209 64.30309326 C 61.13269900 55.46591756 64.09649750 C 63.49686126 56.00102822 63.65241697 C 64.37475806 57.24523220 63.82333850 C 63.78613888 55.29431752 62.33298073 C 59.92612408 56.18014127 67.29376099 H 61.78896487 57.29944748 63.51325827 N 62.09756477 56.38157108 63.81247661 O 58.61126171 55.66037703 67.01209674 O 59.89805416 56.07545048 64.02060384 H 63.71870379 55.29034811 64.46168347 H 65.43310442 56.97368304 63.73537090 H 64.21011967 57.70997917 64.80443571 H 64.16056781 57.98660316 63.03942265 H 60.02070993 56.20758831 68.38453671 H 60.04804444 57.19205936 66.88880284 H 60.69033730 55.50908160 66.87934677 NAME = C23H24N4O4:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C23H24N4O4/c1-14(28)30-23(17-12-13-22(4,21(17,2)3)31-20(23)29)19-25-24-18-11-10-16(26-27(18)19)15-8-6-5-7-9-15/h5-11,17H,12-13H2,1-4H3/t17-,22+,23+/m0/s1 # SMILES : CC(=O)O[C@@]1(C(=O)O[C@]2(C([C@@H]1CC2)(C)C)C)c1nnc2n1nc(cc2)c1ccccc1 # Smarts: Unknown # Reference code: VAVROA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.23322420 43.03591879 39.32520738 C 35.69013368 40.79500931 38.45404825 C 34.82318627 41.56207941 39.48480655 C 35.64908548 43.15528179 37.83534515 C 34.44931880 42.96894503 36.88307303 C 36.27547764 44.51785185 37.50120509 C 34.23589120 44.04287632 39.86099266 H 35.06792333 40.27515759 37.71618815 H 36.31968779 40.03055381 38.91941601 H 33.74987983 41.44793759 39.28491820 H 34.99097220 41.23684392 40.51872356 H 33.89744171 42.03604330 37.04346528 H 34.81037591 42.96657402 35.84564007 H 33.74053546 43.80126710 36.98112872 H 36.79571172 44.49099312 36.53591534 H 34.03032857 43.84040351 40.91944335 H 33.29002603 43.98042020 39.30928188 H 35.47961859 45.27123094 37.42124202 H 34.62326641 45.06583634 39.78064474 O 38.26858369 42.22517987 40.92362500 O 38.48353466 40.75897430 38.59841994 O 40.60682004 41.51763225 39.02256490 N 39.06426368 42.82807429 36.46240493 N 39.92378970 43.80109801 36.04665092 N 39.42765326 44.12188396 38.19708437 C 37.56897136 42.52389800 39.98732098 C 37.87890524 42.08118934 38.52177274 C 36.54865927 41.87985560 37.75370945 C 38.77692648 43.00924284 37.74849406 C 39.81599599 40.61344501 38.89589195 C 40.12949593 39.14671183 39.03525559 H 36.80863422 41.61972539 36.72027970 H 39.64894091 38.56274364 38.24209149 H 39.73784933 38.79051764 39.99820586 H 41.21311337 39.00475382 39.01474039 N 39.35641373 44.68169561 39.41095928 C 40.14787901 44.58919171 37.09673900 C 40.93717682 45.73851007 37.29840234 C 40.92004950 46.31155970 38.54291760 C 40.10130248 45.76139357 39.58686943 C 40.03837184 46.35435157 40.93966715 C 40.36221054 47.70137003 41.16644810 H 41.53983330 46.12506236 36.47899258 H 41.54033673 47.17898123 38.75468589 H 40.65198944 48.34538650 40.33647590 H 36.97170339 44.87256166 38.26830790 C 39.63444693 45.55792553 42.02610163 C 39.56203128 46.10175217 43.30468113 C 39.88808663 47.44328588 43.52257928 C 40.28574563 48.24145586 42.44928793 H 39.38329918 44.51226264 41.85278195 H 39.25365436 45.47166838 44.13868895 H 39.83253551 47.86499862 44.52610084 H 40.53273121 49.29087526 42.60872534 NAME = C4H6Cl10Si4:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C4H6Cl10Si4/c5-15(6)1-3(17(9,10)11)16(7,8)2-4(15)18(12,13)14/h3-4H,1-2H2/t3-,4+ # SMILES : Cl[Si]([C@@H]1C[Si](Cl)(Cl)[C@H](C[Si]1(Cl)Cl)[Si](Cl)(Cl)Cl)(Cl)Cl # Smarts: Unknown # Reference code: AKIPEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 18.27949385 14.62070312 24.61009602 Cl 16.25151552 12.24390395 20.39869676 Cl 17.86983957 10.73711036 25.64209895 Cl 17.47415077 14.25873648 26.45844603 Cl 16.81121417 8.58578539 19.75380134 C 18.10735927 13.16094009 23.43705944 C 18.67690921 13.53286190 22.03483629 H 17.01213795 13.01524842 23.36590604 H 18.28178682 14.50485382 21.69935500 H 17.28332143 10.11167009 22.50683835 Cl 17.26401856 16.21707998 23.78896546 Cl 19.79084180 7.54145126 20.79582644 Si 18.75301421 11.45297998 23.92696826 Si 18.77536652 9.13782812 19.97469588 Cl 20.80334484 11.51462729 24.18609514 Cl 19.18502079 13.02142089 18.94269294 Cl 19.58070959 9.49979477 18.12634587 Cl 20.24364620 15.17274586 24.83099055 C 18.94750109 10.59759116 21.14773246 C 18.37795115 10.22566934 22.54995561 H 20.04272242 10.74328283 21.21888586 H 18.77307354 9.25367743 22.88543690 H 19.77153894 13.64686115 22.07795354 NAME = C20H22N2O6:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H22N2O6/c1-12-13-7-9-20(8-3-2-4-14(20)10-13)18(12)28-19(23)16-6-5-15(21(24)25)11-17(16)22(26)27/h5-6,11,13-14,18H,1-4,7-10H2/t13-,14-,18-,20+/m0/s1 # SMILES : C=C1[C@H]2CC[C@@]3([C@H]1OC(=O)c1ccc(cc1N(=O)=O)N(=O)=O)[C@H](C2)CCCC3 # Smarts: Unknown # Reference code: VAVVIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.13242773 23.28269200 22.14891784 C 13.22068568 24.50787608 22.02013882 H 12.31263283 24.37636069 22.62658878 H 12.88351868 24.60013149 20.97318936 C 13.94518020 25.79483466 22.42790311 H 14.14110391 25.78392265 23.51372583 H 13.30070630 26.67036776 22.25147150 O 16.13539991 20.60532571 23.31486126 O 16.52184506 18.68138573 24.28526818 O 21.21496360 17.48935296 24.71013451 N 16.84457546 19.81425626 23.93701836 N 21.55318363 18.66702172 24.81796630 H 16.08896268 22.59829559 21.49008204 C 18.51413865 21.62833472 24.36022607 C 18.21963336 20.26310578 24.26723004 C 19.19092602 19.28383372 24.42598913 H 18.93917187 18.22908989 24.35298416 C 20.49508377 19.69759739 24.66406253 C 20.83892479 21.04411955 24.75390964 H 21.87443872 21.32038455 24.93832045 C 19.84136452 22.00241272 24.60332024 H 15.20683986 23.54226132 20.29385970 H 16.99811741 25.03753520 19.77308441 H 18.11028935 27.01304851 20.32387414 O 17.64780014 23.52335370 23.30590822 O 16.65259259 22.82997837 25.24633554 C 16.20520692 24.75111033 21.75643754 C 15.43791042 23.47542301 21.37061357 H 14.34901016 23.08721875 23.21148859 C 15.26304568 25.98892245 21.66453119 H 15.00827060 26.07012488 20.59377129 C 16.02225520 27.27569744 22.09042956 H 15.97143716 28.03686353 21.29852436 H 15.55389799 27.71484383 22.98377935 C 17.49598754 26.94725514 22.39990237 H 18.04089487 27.85676876 22.68855030 C 17.51982921 25.95279176 23.52963331 C 16.74963585 24.68835312 23.19593498 H 15.94659400 24.52375729 23.92408527 C 17.39098988 24.99141770 20.79885187 H 18.06792999 24.12732180 20.83446876 C 18.14342609 26.29840733 21.15898234 H 19.20337138 26.09580318 21.36264376 C 18.12942307 26.14443026 24.70386606 H 18.67843261 27.06414037 24.90883564 H 18.09827411 25.39995255 25.50047216 C 17.46221454 22.70602168 24.35071707 H 20.08485595 23.06161784 24.67714035 O 22.69614129 19.06487869 25.04362640 NAME = C24H24O3P:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C24H24O3P/c1-3-27-24(26)23(19(2)25)28(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,28H,3H2,1-2H3 # SMILES : CCOC(=O)[C](P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C # Smarts: Unknown # Reference code: VAVWEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.07101866 30.51465894 34.88351457 H 32.05429084 32.79112109 35.46220399 P 33.46110776 29.49488328 38.13446470 C 34.98811557 29.14215422 37.19791949 C 35.74540315 28.01057314 37.53249073 C 36.96094852 27.76840645 36.89361142 C 37.43944772 28.66605832 35.93809132 C 36.69885491 29.80714545 35.62413402 C 35.47544607 30.04575150 36.24814222 C 34.17571566 29.65950389 39.81190210 C 35.06507647 30.72214762 40.03623312 C 35.69481774 30.86161438 41.26862302 C 35.45607511 29.93409922 42.28772835 C 34.58772237 28.86750186 42.06306730 C 33.95011486 28.72687350 40.82760805 C 32.36791922 28.04310910 38.16010484 C 32.56332974 26.91668781 37.35454513 C 31.64443446 25.86846634 37.39248707 C 30.52648232 25.94197753 38.22517099 C 30.31830022 27.07524928 39.01397886 C 31.23181010 28.12747985 38.97978763 C 32.19209692 32.03552904 38.54700375 C 32.62251096 30.96584168 37.66545463 C 32.22369361 30.81034929 36.29702373 C 31.45565190 31.87525757 35.55366245 O 32.52401080 29.73254151 35.72290016 O 32.12960546 31.62630734 39.86241445 H 35.39728740 27.32141576 38.30234568 H 37.53974321 26.88221441 37.15331769 H 38.39247688 28.47974839 35.44320924 H 34.89539537 30.93188240 35.99823090 H 35.25839921 31.44560504 39.24356606 H 36.37688063 31.69516473 41.43526179 H 35.95135625 30.04309565 43.25243545 H 34.40162393 28.13723282 42.85044446 H 33.27391654 27.88949481 40.66268041 H 33.41304830 26.87205706 36.67578807 H 31.79605940 24.99690149 36.75604400 H 29.80883562 25.12198761 38.24856438 H 31.05837910 29.02356944 39.57726756 H 31.19737458 31.49050627 34.56166810 H 31.11757075 31.23834405 42.28227909 H 32.86872428 31.52650100 42.39884598 C 31.88253071 32.66047200 40.83737344 C 31.90054118 32.00420491 42.20288195 O 31.87301113 33.16765429 38.20703430 H 30.54744718 32.16357830 36.09910958 H 32.66051793 33.43352465 40.74459686 H 30.91732715 33.14007270 40.62069840 H 31.72118419 32.75666640 42.98259462 NAME = C20H36P4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C20H36P4/c1-13(2,3)17-21-18(14(4,5)6)22(17)20(16(10,11)12)23(17)19(21,24(18)20)15(7,8)9/h1-12H3/t17-,18+,19-,20+,21+,22-,23+,24- # SMILES : CC([C@]12P3[C@]4(P2[C@]2(P1[C@@]3(P42)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: VAVYAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 39.14967966 28.38045068 30.41922092 P 41.40699946 26.98337422 29.57966911 C 42.43638431 28.28363119 30.51038852 C 40.36997792 28.45316958 28.96251757 C 40.26788777 27.00231543 31.10233060 C 43.96360498 28.23926701 30.55251261 C 44.41230764 26.91610953 31.19965775 C 44.51043150 28.32974318 29.11593134 C 39.90393222 28.57150615 27.51166196 C 41.13522745 28.60593539 26.58777392 C 39.02405506 27.35666757 27.16406313 C 39.70316589 25.72119131 31.71554805 C 40.86874549 24.82173596 32.16643758 C 38.82606153 26.08599158 32.92738222 C 38.85573391 24.98757658 30.65976424 H 44.02714273 26.82775835 32.22605205 H 45.50864811 26.85280427 31.24569471 H 44.04942924 26.05185108 30.62435471 H 44.14908186 27.49175015 28.50208550 H 45.60915961 28.30065216 29.11083364 H 40.83406971 28.69017051 25.53409308 H 41.73462152 27.68989502 26.69387203 H 38.14043813 27.30901518 27.81718723 H 39.58400535 26.41715847 27.28000153 H 38.67096785 27.41130172 26.12464501 H 40.49595379 23.88936671 32.61337551 H 41.49161075 25.32909996 32.91763264 H 41.51232129 24.55307711 31.31598116 H 39.41083738 26.61673563 33.69288094 H 37.98904871 26.73387040 32.62857222 H 38.40353313 25.18429776 33.39264583 H 39.46201402 24.72223024 29.78130107 H 38.01914142 25.61496780 30.31902446 H 38.43413889 24.05905927 31.06982034 P 41.48310617 29.75916631 29.78209836 C 40.33881808 29.58184011 31.29055211 C 39.84269146 30.78967056 32.08501111 C 39.04209856 31.71404940 31.14933120 C 41.05379813 31.54869121 32.65776763 C 38.94120322 30.30210240 33.23412975 C 44.47978828 29.42832934 31.38354987 C 39.09119964 29.86887662 27.34683885 H 38.66994231 32.59507964 31.69092583 H 39.66635393 32.07012225 30.31678410 H 38.17404602 31.18960784 30.72379064 H 41.71534066 31.90183123 31.85323637 H 41.64411021 30.90442520 33.32566118 H 40.73058667 32.42567463 33.23608940 H 38.56672035 31.14876057 33.82657514 H 39.49233635 29.63464065 33.91267090 H 38.07121362 29.75142577 32.84745339 H 44.16547478 30.38523593 30.94170943 H 44.09615248 29.38672502 32.41347290 H 45.57775327 29.42601465 31.43367475 H 44.19669067 29.26627980 28.63205645 H 41.78133171 29.46452046 26.82241053 H 38.20822341 29.86797960 28.00256267 H 38.74071890 29.98444978 26.31153412 H 39.69946242 30.75059930 27.59627196 NAME = C20H32N6O6:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C20H32N6O6/c1-17(2,3)21-9-23-15(29)25-11-22(18(4,5)6)12-26-16(30)24(10-21)19(23,13(27)31-7)20(25,26)14(28)32-8/h9-12H2,1-8H3/t19-,20+ # SMILES : COC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OC)N(C3=O)CN(C1)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: VAZBAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.90980001 24.88013263 25.35816303 C 21.06723253 22.78117138 24.63812536 C 19.99531766 24.10321393 23.02394116 C 18.50419136 24.11171827 22.59905138 H 16.62427051 24.47750831 20.76507619 C 20.84709008 22.98490316 22.30305069 C 20.07553445 22.08227653 21.30866182 C 18.68724054 22.12230223 19.40471336 H 17.84309925 21.65190349 19.92442737 H 18.33675639 22.87410968 18.69255737 H 19.27519773 21.35043533 18.89444463 C 22.66688171 21.57080536 23.20490132 H 22.52079656 20.71609158 22.51662224 H 22.97462206 21.19499492 24.18388892 C 23.14674475 23.06831721 21.41848402 H 23.00168539 22.26786882 20.66348606 H 23.83733294 23.81297251 21.01471514 C 25.06989639 22.22935651 22.80453588 C 25.87733000 23.49951551 22.48020713 H 25.52423128 24.34374552 23.08554906 H 25.81594311 23.78702397 21.42295737 C 25.49158738 21.08252435 21.85811623 H 25.32616238 21.34536847 20.80414854 H 24.93579371 20.15889018 22.07058527 C 25.38039606 21.83824692 24.26032259 H 24.96908264 20.85870555 24.53531703 H 24.98451035 22.58816868 24.95734368 N 20.09225038 23.75173064 24.42806518 N 21.37686496 22.21085336 23.40280254 N 21.86926946 23.74545333 21.59700775 N 23.62108816 22.56211952 22.70412626 O 21.54556676 22.46329703 25.71494954 O 17.75080230 23.19540932 22.84118401 O 20.01822431 20.87746084 21.37004874 O 19.50746850 22.84242370 20.34849522 H 20.08411886 24.49619221 26.36421132 C 23.24239767 25.49602115 25.02152651 H 23.41682903 25.89211647 24.01434740 H 24.16702115 25.64459022 25.59773751 C 22.35522323 27.72594833 25.76685299 H 21.54482979 28.25638531 26.28334089 H 23.29618967 27.91838669 26.29889415 H 22.46580933 28.15550306 24.76240944 C 22.07341036 26.21172452 25.72931721 H 18.85135420 25.17926652 25.27997131 C 20.57443774 26.43280336 23.68587563 H 19.56512087 26.85144716 23.54993137 H 21.30782653 27.18897257 23.39338795 C 21.87552303 25.08853465 22.00724255 C 16.80307965 25.28606178 21.48464475 H 16.10489549 25.18017038 22.32362216 H 16.69194690 26.26179788 21.00516444 N 20.73642703 26.03370947 25.07184239 N 20.71486204 25.32321698 22.72517601 O 22.74225594 25.90465340 21.74016692 O 18.16844227 25.24146267 21.95094364 C 21.98727465 25.70780811 27.17849840 H 21.93893635 24.61287806 27.23427731 H 22.89151628 26.02060507 27.71552356 H 21.12212283 26.13801989 27.70244373 H 26.93826419 23.32733849 22.70243185 H 26.56060501 20.85801661 21.97550352 H 26.46746086 21.77791123 24.39721949 NAME = C19H24N2O5:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C19H24N2O5/c1-17(2,3)14-12-19(5,21(25)26)16(20(23)24)18(4,15(14)22)11-13-9-7-6-8-10-13/h6-10,12,16H,11H2,1-5H3/t16-,18+,19-/m0/s1 # SMILES : CC(C1=C[C@](C)(N(=O)=O)[C@H]([C@](C1=O)(C)Cc1ccccc1)N(=O)=O)(C)C # Smarts: Unknown # Reference code: VAZMEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.63760580 22.95900567 35.42101182 C 39.36374367 25.36967224 38.89186066 C 38.47808842 25.42164425 37.81436016 C 38.96590160 25.42337067 36.50795217 H 38.98462446 25.36874186 39.91358585 H 37.40339022 25.46589079 37.99086461 H 38.26694393 25.47230828 35.67156684 C 42.33218340 23.30601257 34.89020381 C 44.91139273 23.34866847 35.33536595 C 45.06737221 21.81042255 35.24332505 C 44.72064986 23.77573606 36.80859052 C 39.87335697 23.07710967 34.36001930 N 41.37314007 22.83033987 31.95675631 O 42.15173496 22.49915430 35.78893412 O 42.11080129 21.93378878 32.36088624 O 40.60103808 22.74684705 31.00690392 H 47.04149500 23.68009082 35.47898136 H 45.17877086 21.49359585 34.19742741 H 45.96887387 21.50110282 35.79085329 H 44.20419795 21.29195357 35.67113873 H 45.59786965 23.46900963 37.39480577 H 43.83391127 23.31465427 37.25457528 H 40.02688850 22.07268959 33.94982720 H 42.48060466 24.86979804 30.22767984 H 44.14033179 25.25511921 30.76342428 C 43.70266934 23.77260391 34.49213468 C 43.84568975 24.51810632 33.37727666 C 42.77149895 24.84905717 32.39643288 C 41.41667281 24.17912051 32.69718067 C 41.11847267 23.95511948 34.19224344 C 46.21398439 23.99009344 34.82759419 C 43.26298634 24.62564412 30.95566231 C 40.86747478 25.37461205 34.83888884 C 40.34324275 25.36849917 36.25327047 C 41.22065223 25.33364844 37.34442275 C 40.73800312 25.33049077 38.65235691 N 42.52324249 26.43092152 32.43739360 O 43.37238204 27.10546524 33.00441153 O 41.54082723 26.85920614 31.84696514 H 44.83372167 24.87257432 33.08957033 H 40.61934821 24.75637200 32.21743242 H 46.46724861 23.66892273 33.80731297 H 46.17237590 25.08849092 34.84741757 H 44.63457030 24.86885164 36.88991372 H 43.56344828 23.57963042 30.82537212 H 41.79949232 25.95385607 34.81745120 H 40.14681291 25.89760188 34.19309123 H 42.29565625 25.31381382 37.16935665 H 41.43869528 25.30154284 39.48676140 NAME = C34H30PS:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C34H30PS/c36-35(30-16-8-3-9-17-30)33(28-14-6-2-7-15-28)31-18-10-11-19-32(31)34(35)29-24-22-27(23-25-29)21-20-26-12-4-1-5-13-26/h1-9,12-17,20-25,35H,10-11,18-19H2/b21-20+ # SMILES : [S][P@@]1(c2ccccc2)C(=C2C(=C1c1ccccc1)CCCC2)c1ccc(cc1)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: VEBWUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 1.05019239 16.54145532 23.92537328 C 0.42768273 17.07775362 21.96015914 H 0.98565744 16.25204685 21.51895503 C -0.28165252 17.97272311 21.13202486 C -0.36016097 17.85423643 19.68466638 H -0.90859233 18.66499280 19.19711164 C 0.15609615 16.86527042 18.91808215 H 0.69221422 16.04799538 19.40860242 C 0.07827876 16.74302225 17.46749249 C 0.65361931 15.61252488 16.85340133 H 1.14106466 14.86420252 17.48070126 C 0.61071935 15.43493540 15.47264831 H 1.06424751 14.54995941 15.02601215 C -0.54296150 17.69542945 16.63267317 H -0.99561095 18.58706088 17.06589853 C -0.58596372 17.51828202 15.25457382 H -1.07130777 18.26917803 14.63069736 C -0.01060565 16.38771670 14.66425367 H -0.04680165 16.25422543 13.58335803 C 0.34914411 15.86628548 28.75525843 H 0.16840115 15.24215777 29.64172328 C -0.36159610 15.29551473 27.52933472 H -0.09939054 14.23908264 27.37690247 H -1.45244998 15.32766962 27.68879340 C 0.01010519 16.09400838 26.27581105 H -0.57608306 15.76432725 25.40573916 H 1.06305412 15.86570717 26.03034814 C -0.22699600 18.29575865 23.97540726 C -0.90587612 19.21041810 23.14295427 H -1.42991579 20.05568310 23.58623827 C -0.93614938 19.04713316 21.76656921 H -1.48076675 19.76887370 21.15574187 C -0.11336812 19.53682304 27.84966151 C -0.11530436 18.17624015 27.80249663 C -0.13918509 17.29163867 29.02450498 H -1.18045323 17.23138792 29.38709043 C -0.11815458 17.58751492 26.44205326 C -0.21576295 18.49217469 25.41796693 H -2.00627726 19.54486114 29.79090968 C -1.94889988 20.80122512 26.08792560 C -3.03727691 19.94811872 26.31733940 H -2.87126445 18.88492023 26.49417239 C -4.33322674 20.45880458 26.30685410 H -5.17935701 19.79313338 26.47813513 C -4.54846350 21.82046188 26.07301597 H -5.56374060 22.21714112 26.06509662 C -3.46460629 22.66901493 25.84723988 H -3.62930868 23.73092986 25.66457427 C -2.16382464 22.16116884 25.85365486 H -1.30271979 22.80607893 25.67174677 P -0.22641362 20.16795240 26.14869441 H 1.43842294 15.86388639 28.58473980 H 0.42713026 17.77185073 29.83484046 C -0.18840926 20.42089818 29.01823189 C -1.23755797 20.30129692 29.94746207 C -1.32149425 21.15936141 31.04203901 H -2.14528515 21.05496724 31.74843982 C -0.36086680 22.15557469 31.22742830 H -0.42593516 22.82626015 32.08415134 C 0.67852268 22.29245568 30.30518276 H 1.42912371 23.07135206 30.44005497 C 0.76432989 21.43867492 29.20704868 H 1.56958649 21.55034524 28.48233818 S 1.13065205 21.41382673 25.49666655 NAME = C24H30O6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H30O6/c1-19(2)21(5,6)28-18(27)24(19,15-11-9-8-10-12-15)30-17(26)23-14-13-22(7,16(25)29-23)20(23,3)4/h8-12H,13-14H2,1-7H3/t22-,23+,24+/m0/s1 # SMILES : O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)O[C@]1(c2ccccc2)C(=O)OC(C1(C)C)(C)C # Smarts: Unknown # Reference code: VEFFUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.72468278 28.03653260 31.78502802 C 30.77155095 29.46258488 32.39009213 C 30.64235158 27.83398581 34.21703709 C 29.11457530 27.87405799 34.28535218 H 29.91240569 25.42044061 32.65416643 H 29.70787943 27.74456223 31.49277924 H 29.78842563 29.94254197 32.44538269 H 28.64009521 28.21338941 33.35852543 H 28.73159953 26.86898546 34.50914659 H 28.78634308 28.54663262 35.08708213 H 29.70162254 30.83979306 40.72251586 C 30.26350865 31.03875064 39.81014565 C 30.27158637 32.31693284 39.25282911 H 29.71048844 33.12280863 39.72570025 C 34.81335034 30.60320467 36.67101923 O 32.41142439 30.69180382 35.26678243 C 31.19755827 30.33427992 34.77891900 C 31.32451667 29.18214896 33.80150269 O 32.71946954 28.78634823 33.60464155 C 32.69225675 27.50815065 33.08660194 C 31.22366796 27.11628833 32.94762440 C 30.98467093 25.63445395 32.75619631 O 33.69730601 26.90838508 32.79944566 C 31.18243085 27.28027695 35.54175176 H 35.89838231 30.77216879 36.71359338 H 34.60729587 29.88749998 35.86924553 H 31.49178170 25.28006227 31.84947694 H 31.37842519 25.04900551 33.59668473 H 31.36158662 27.92769439 30.89860592 H 31.44949396 30.13754525 31.85495354 H 30.79009065 27.86589301 36.38363913 H 30.84836500 26.24407278 35.68435059 H 32.27796363 27.29124008 35.59680942 C 31.69037723 30.27081860 38.01719804 C 30.97564461 30.01396497 39.18488759 H 34.52357425 30.14746206 37.62639916 H 32.23618023 29.46140889 37.53528326 H 30.97528761 29.00866774 39.60656621 O 33.39196960 33.52330184 34.81643665 C 32.25253272 33.11027069 35.41975087 C 32.54527689 31.80329293 36.21906627 C 34.08867075 31.93871714 36.47526693 C 34.56408470 32.70698840 35.17983078 O 31.21026285 33.70121368 35.29316727 C 34.90595323 31.82392554 33.97459896 C 35.70461441 33.69742690 35.40596021 H 35.00409013 32.46647050 33.09041946 H 35.86878878 31.32044073 34.12898172 H 34.15123198 31.06009718 33.77168506 H 35.96859446 34.17379886 34.45363978 H 35.43306185 34.48509321 36.11591757 H 36.59701517 33.17772502 35.77948824 C 34.29509465 32.79668315 37.73880119 C 31.70330225 31.55415515 37.45066027 C 30.98350045 32.57527506 38.08120855 H 35.36417584 32.95977000 37.91745481 H 33.80766279 33.77929723 37.67827149 H 33.88543237 32.27990916 38.61384764 H 30.95792282 33.57003245 37.64359008 NAME = C26H22N2O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C26H22N2O4/c1-3-32-23(30)19-14-28(2)26(17-11-4-5-13-20(17)27-24(26)31)25(19)18-12-7-9-15-8-6-10-16(21(15)18)22(25)29/h4-13,19H,3,14H2,1-2H3,(H,27,31)/t19-,25+,26-/m0/s1 # SMILES : CCOC(=O)[C@@H]1CN([C@]2([C@@]31c1cccc4c1c(C3=O)ccc4)C(=O)Nc1c2cccc1)C # Smarts: Unknown # Reference code: VEFLAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.34723814 22.26999208 28.03194631 C 25.47542093 24.70790844 22.62039012 H 25.06505473 25.27958525 21.77522158 H 23.84231909 23.31739753 22.75839189 O 26.09119208 27.10045338 26.76648599 C 25.26935311 24.13530031 27.43704070 H 24.52002600 24.76536394 27.91577171 C 24.39379988 24.00519781 23.41329606 H 23.67996474 24.72477201 23.83387481 H 24.82385033 23.42359456 24.23850695 C 26.10566858 21.90030817 26.86637390 H 25.98855055 20.81696391 26.92363957 C 27.19889867 22.44785842 26.14584822 C 29.17414715 22.45078879 24.73936732 H 29.93082278 21.90129196 24.17901275 C 28.20240447 21.74563719 25.42661778 H 28.19728679 20.65519076 25.40707376 O 27.89595091 25.80999541 22.08740494 H 26.22451629 24.01034519 22.22253178 O 28.43856930 29.19647374 26.26480700 O 26.14054582 25.63269886 23.51900270 N 30.17109215 26.91704288 25.25754287 N 28.81344769 28.12973251 28.28342523 H 28.58619941 28.91918170 28.87810097 C 29.21483131 26.80423482 26.35137343 C 28.02938799 26.06447618 25.62322868 C 27.98420092 26.86542253 24.28558051 H 27.34367271 27.74283149 24.45933785 C 29.43600574 27.31286769 24.04323569 H 29.46701994 28.40314143 23.87985883 H 29.86944115 26.81934199 23.16129004 C 31.38433990 27.67057076 25.52190612 H 31.86841004 27.27939249 26.42616184 H 32.07877522 27.53626820 24.68182298 H 31.21002320 28.75714953 25.65233826 C 28.73660641 28.20610881 26.90776170 C 29.39324155 26.93670090 28.71880077 C 29.70735195 26.12808514 27.61202146 C 30.35819836 24.91835972 27.81231744 H 30.63376118 24.29687339 26.96319217 C 30.66220320 24.51110592 29.11849285 H 31.17261404 23.56316791 29.28334976 C 30.31685946 25.31348877 30.20708267 H 30.55367037 24.98381597 31.21854829 C 29.67984356 26.54575175 30.02221074 H 29.42537283 27.17982519 30.87114852 C 26.69458941 26.09334972 26.44700732 C 26.33103001 24.69018552 26.74753290 C 27.28000941 23.85907371 26.12408871 C 28.28100156 24.58101247 25.44020606 C 29.22669195 23.87183375 24.72895278 H 30.01305668 24.37965913 24.17391280 C 27.37379533 26.05924079 23.15429698 NAME = C26H30F2N2O:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C26H30F2N2O/c27-20-9-5-18(6-10-20)22-3-1-2-4-24(22)30-15-13-26(14-16-30)23(17-29-25(26)31)19-7-11-21(28)12-8-19/h5-12,22-24H,1-4,13-17H2,(H,29,31)/t22-,23+,24-/m0/s1 # SMILES : Fc1ccc(cc1)[C@@H]1CCCC[C@@H]1N1CC[C@]2(CC1)C(=O)NC[C@@H]2c1ccc(cc1)F # Smarts: Unknown # Reference code: VEKGOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.02401749 18.85792969 40.19681273 H 35.15869885 18.34052427 41.05818541 N 34.41665644 23.28164827 37.42251963 C 32.58349682 22.01866847 34.17382805 H 31.66358770 21.94230045 34.75590816 C 32.87120033 21.02433951 33.23896724 H 32.20106935 20.18158564 33.07537073 C 34.04862849 21.12688602 32.51164509 C 34.92416213 22.18942835 32.68579920 C 34.60700203 23.17685690 33.61871229 C 33.43658298 23.11198458 34.39401600 H 35.03969123 21.72931233 36.08060269 C 34.97979599 20.71400027 38.75589776 C 33.85437492 21.68634138 39.20038139 H 33.01920024 21.13033956 39.65452685 H 34.26518640 22.35112851 39.97380207 C 33.33347903 22.54026985 38.04462829 H 32.78781161 21.89185603 37.31967247 H 32.59652140 23.25983241 38.43372702 C 34.06742840 18.48145668 39.17176083 H 33.02774413 18.59446461 39.52417529 H 34.20531713 17.43820929 38.85729974 C 34.37842836 19.46754832 38.01276536 H 33.43845201 19.75164968 37.52197970 C 35.26623314 18.85968169 36.94613468 C 34.90661853 18.99123704 35.59930419 H 33.99071046 19.52288146 35.34064074 H 35.30565217 23.99961370 33.74562236 C 33.01497740 24.14985635 35.41824725 H 32.09951585 23.73891859 35.87180753 C 32.59288002 25.49983317 34.78041435 H 31.96949797 25.30150753 33.89621108 H 31.94646157 26.02294266 35.50548048 C 33.76241308 26.42022170 34.42222308 H 33.37220016 27.37793939 34.04663893 H 34.34507193 25.98907461 33.59281586 C 34.67200630 26.65930554 35.63194712 H 34.11534792 27.23242676 36.39319474 C 35.15887804 25.34470414 36.25283586 C 33.98504525 24.42817122 36.62095980 H 33.36061784 25.02007354 37.31760612 F 37.64530132 17.29006697 33.93101977 O 36.35084074 20.64074289 40.81872417 H 35.83981989 22.23792593 32.09871049 C 35.43559202 22.38256006 36.88214441 H 36.23522128 22.98010609 36.42787733 C 36.03583392 21.52427537 37.99481636 H 36.79715835 20.85795466 37.56813449 H 36.54205739 22.17041605 38.72641357 C 35.56890543 20.10476360 40.04610551 C 36.45425144 18.17422511 37.24743367 H 36.77083005 18.05747320 38.28407898 C 37.25794664 17.64338507 36.23938714 H 38.18166907 17.11445121 36.46852877 C 36.86361326 17.80361248 34.91615779 C 35.69529198 18.46985012 34.57316398 H 35.41419951 18.57529192 33.52677705 H 35.53339330 27.28148671 35.34798948 H 35.85011847 24.84779874 35.55629542 H 35.73602821 25.53938555 37.16851348 NAME = C31H25ClN2O:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C31H25ClN2O/c32-25-19-17-24(18-20-25)29-31(21-9-13-22-10-7-8-16-27(22)30(31)35)28(23-11-3-1-4-12-23)33-34(29)26-14-5-2-6-15-26/h1-8,10-12,14-20,29H,9,13,21H2/t29-,31+/m1/s1 # SMILES : Clc1ccc(cc1)[C@H]1N(N=C([C@]21CCCc1c(C2=O)cccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VEKQAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.24630902 36.27758248 51.12850740 O 32.73065599 33.15173932 54.68388999 N 35.03161033 35.09134572 56.24712962 C 33.80846906 35.49259583 56.07671212 C 32.35798767 34.28840702 54.43803274 C 30.93311771 34.54600074 54.05648477 C 34.72868806 35.00609914 53.90947536 C 35.35502346 35.96587746 52.92240901 C 36.84902921 34.14724408 55.03758343 N 35.60635042 34.77850749 55.07467902 C 30.59605083 35.33848378 52.94112402 C 33.02737257 35.94543458 57.22773649 C 33.37291013 35.46548659 54.58895496 C 35.28192724 35.70892041 51.54966466 C 31.62240134 36.02722181 57.22000961 C 37.37720672 33.66621754 53.82582842 C 37.59522919 33.98503808 56.22117733 C 31.67526323 35.94639670 52.08421697 C 29.24292031 35.50537644 52.62958006 C 29.92964085 33.91061205 54.80183218 C 38.83859027 33.36546728 56.17894622 C 39.36943742 32.89302754 54.97459720 C 38.62612896 33.04769542 53.80512648 C 28.24431118 34.91039658 53.40077681 C 28.58790227 34.10494189 54.48864582 H 34.55043665 34.04178823 53.40905993 H 31.05655498 35.75050384 56.33339664 H 36.82357219 33.77534173 52.89692213 H 37.17851642 34.34164290 57.15942098 H 32.41154025 35.16813239 51.82778833 H 28.97114729 36.10288137 51.75776002 H 30.22203273 33.27422986 55.63680963 H 39.40087599 33.24731521 57.10560998 H 39.01704818 32.68185396 52.85553531 H 27.19642818 35.06336495 53.14255638 H 27.81286579 33.62515620 55.08554436 Cl 37.13852530 38.86416203 49.92492794 C 35.82482961 36.59194287 50.61892580 H 35.76553975 36.38692410 49.55171434 C 36.02467950 37.11608477 53.35476063 C 32.39246589 37.12601600 52.75764429 C 32.82176076 36.86019378 54.20807699 C 33.70037013 36.30144751 58.41665913 C 36.57120647 38.01274327 52.44052035 C 36.45910714 37.74789021 51.07446118 C 30.92044590 36.43931471 58.35179773 C 31.59978095 36.78192315 59.52016868 C 32.99656015 36.70717604 59.54347124 H 36.13200723 37.30831072 54.42250771 H 33.25292835 37.41128926 52.14025228 H 31.71786525 37.99528257 52.76916549 H 34.78762090 36.25187106 58.43429335 H 37.08885400 38.90816034 52.77931584 H 29.83194759 36.48739970 58.31593298 H 31.05004915 37.10711144 60.40303280 H 33.54179839 36.97680562 60.44828371 H 31.96114999 37.04077448 54.86452380 H 33.56319050 37.61507583 54.50388166 H 40.34469618 32.40885320 54.95110135 NAME = C29H27N3O5:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C29H27N3O5/c1-37-23-16-19(11-12-22(23)33)20-17-28(35,24-9-3-6-14-31-24)18-29(36,25-10-4-7-15-32-25)26(20)27(34)21-8-2-5-13-30-21/h2-16,20,26,33,35-36H,17-18H2,1H3/t20-,26+,28+,29-/m1/s1 # SMILES : COc1cc(ccc1O)[C@H]1C[C@](O)(C[C@@]([C@@H]1C(=O)c1ccccn1)(O)c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: VEKTOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.18742221 38.76973026 48.99741233 C 24.62143997 38.47440757 49.49911537 H 25.28987299 37.63256524 49.65961776 C 23.23540006 38.33351901 49.52358250 H 22.78489101 37.35847875 49.71200965 N 29.97725160 41.08564440 45.90133123 H 31.01620363 47.44422509 46.93056164 C 28.22678171 42.72306942 45.93630318 C 28.67646295 43.24310604 44.72782772 H 28.16443994 44.08950282 44.27021997 C 29.79189187 42.67153404 44.11226635 H 30.17513969 43.05201927 43.16667796 C 30.40767732 41.59144701 44.73761550 H 31.28018729 41.10605956 44.29586461 O 28.33473382 45.86805266 52.63361257 O 29.34986469 39.85059499 48.02533063 H 30.01394343 39.88547460 47.29188796 N 24.39879867 40.82658997 49.04451390 N 29.41222126 44.75673684 48.20844235 C 22.43640342 39.45400963 49.30316961 H 21.34889409 39.38963110 49.31241241 C 23.06998081 40.67443020 49.06719850 H 22.48176616 41.57826218 48.88710590 C 25.16294927 39.74125306 49.25752828 C 26.67229183 39.96888749 49.24035462 C 27.03772248 40.92519247 50.39987067 H 26.36090316 41.79195559 50.36256761 H 26.84352741 40.40080242 51.34602388 C 28.49949418 41.40283522 50.36967378 H 29.16343492 40.53360157 50.48112070 C 28.81622450 42.04450696 49.00467450 H 28.14632010 42.89558166 48.82208537 C 28.78864975 42.33915599 51.52730338 C 28.39084521 43.68679034 51.49069800 H 27.89141296 44.08138926 50.60789072 C 28.65415899 44.52934964 52.56521734 C 27.71429216 46.45305374 51.49315238 H 28.34631793 46.34847363 50.59762831 H 27.58411493 47.51337268 51.73189430 H 26.72996489 45.99918283 51.29679881 C 28.54931899 41.01285419 47.84464534 C 28.91244892 41.63952085 46.49678767 H 27.37161882 43.16276058 46.44580792 C 27.06780493 40.59882728 47.88898574 H 26.88002779 39.87359194 47.08395411 H 26.41946044 41.46818841 47.72041145 C 29.63464987 45.97835790 47.71222495 H 28.75683148 46.62148321 47.60664485 H 32.99278451 45.90960371 47.21116977 O 29.56535406 44.87417570 54.76593129 H 29.21702601 45.74976242 54.51725667 O 31.20295244 41.89593591 49.29939428 C 30.24309414 42.55945626 48.93783775 C 30.47106163 43.94235182 48.36313969 C 31.77631632 44.31937922 48.02316388 H 32.58430894 43.60784609 48.18461322 C 31.99067044 45.58730845 47.49429197 C 30.89747039 46.44001289 47.33619061 C 29.30881202 44.04019315 53.71281428 C 29.69848938 42.70701079 53.75488856 H 30.21389103 42.33954366 54.64156434 C 29.44297809 41.86842008 52.66676590 H 29.77009997 40.82909931 52.70298712 NAME = C9H5F5O:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H5F5O/c10-4-5(11)9(14)3-1-7(12,6(4)15)8(9,13)2-3/h3H,1-2H2/t3-,7+,8+,9-/m1/s1 # SMILES : FC1=C(F)[C@]2(F)[C@@H]3C[C@](C1=O)([C@]2(C3)F)F # Smarts: Unknown # Reference code: XOPNIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 29.73895461 20.19083503 18.55378754 F 26.93000981 20.35997285 19.56339057 F 27.30419665 20.99971718 22.08761747 F 30.98281998 17.76278373 19.63964487 O 31.66626175 19.23336671 21.80581228 C 29.09035673 19.23375137 19.27091463 C 27.89994746 19.61084499 20.20851507 C 28.25818368 20.28130109 21.49091016 C 29.49893969 20.17915541 22.01842717 C 30.52370123 19.30972968 21.40033438 C 29.95782462 18.43402031 20.27312389 C 28.84441975 17.46413043 20.80178888 H 28.76433732 17.45242287 21.89470116 H 29.06977526 16.44974370 20.45100131 C 27.63270655 18.06197735 20.07518035 C 28.16612775 18.18571193 18.61605496 H 28.63892846 17.30601902 18.16808478 H 27.44852293 18.64935024 17.93478325 F 29.82625245 20.80594779 23.15073849 NAME = C28H31NO7:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C28H31NO7/c1-27(2,3)36-24(31)22-20(19-14-10-7-11-15-19)21(23(30)25(32)34-4)28(29-22,26(33)35-5)17-16-18-12-8-6-9-13-18/h6-17,20-22,29H,1-5H3/b17-16+/t20-,21+,22-,28+/m1/s1 # SMILES : COC(=O)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H](N[C@]1(/C=C/c1ccccc1)C(=O)OC)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: VELZUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.44174410 45.91636279 27.81890691 H 24.42935337 46.30823076 27.94489301 O 30.14792085 39.57723593 32.69612185 O 25.96145748 43.07255664 30.75991731 O 29.32696821 41.01457823 34.28436079 N 29.72758259 43.13246558 32.51099414 C 28.42225751 41.63308816 31.17093699 H 27.57821791 41.58659462 31.87711508 C 28.35412109 40.43382463 30.26185690 C 28.35903349 42.99466059 30.47324458 H 28.93684390 43.00132492 29.54085123 C 29.72846147 41.76818794 32.02246482 H 30.60384188 41.57764960 31.38302777 C 29.33150468 40.18774603 29.28670946 H 30.15102173 40.89379142 29.14260988 C 27.31555422 39.50756539 30.41456892 H 26.54388308 39.69704504 31.16206848 C 29.72173357 40.76364180 33.16216581 C 29.27925220 39.03860278 28.50006732 H 30.05143942 38.86106598 27.75143235 C 27.25896701 38.35629330 29.62810037 H 26.44236112 37.64693376 29.76392439 C 28.24491430 38.11531609 28.67073523 H 28.20644826 37.21570164 28.05669720 C 30.02055331 38.32282784 33.48382503 C 30.94975320 38.38361021 34.69627312 H 31.97569386 38.61610941 34.38220353 H 30.96123406 37.40655751 35.19815858 H 30.61934465 39.14066257 35.41524943 C 30.48053302 37.27126736 32.47481545 H 29.84403381 37.29543793 31.58069655 H 30.42439435 36.26980877 32.92064627 H 31.51730035 37.45686036 32.16645499 C 28.55857594 38.09621393 33.87271543 H 28.20631140 38.84931735 34.58484951 H 28.45959220 37.10602307 34.33746330 H 27.91958598 38.11798427 32.98077857 H 29.19577661 43.19490271 33.38556245 O 27.65275793 45.85719338 31.32732588 O 27.83081590 44.87542189 33.36399585 O 25.63114220 44.98717492 28.90674340 C 30.15319891 44.77988622 30.70585236 H 29.75252015 45.31157325 29.84188183 O 27.73450537 44.58495313 28.14742198 C 26.95005933 43.43177797 30.15031548 C 31.45857799 44.81737199 31.01321462 H 31.77035575 44.27881642 31.91229469 C 28.14549318 44.94507098 32.19734464 C 29.13566723 43.99131355 31.49985346 C 32.51088922 45.51854608 30.27574056 C 26.83659857 44.39962417 28.94586227 C 33.79117399 45.61318238 30.85121327 H 33.96423863 45.15925109 31.82823913 C 32.31197127 46.10386176 29.01002529 H 31.33941925 46.02778880 28.52331645 C 26.60678310 46.70697807 31.84777997 H 26.36997416 47.40146369 31.03752106 H 26.95761024 47.24684592 32.73448031 H 25.72853180 46.10284596 32.10557675 H 26.18300267 46.72386109 27.87280256 C 34.82916844 46.27830361 30.20084959 H 35.81111631 46.34034809 30.67027590 C 33.34767780 46.76701970 28.36008498 H 33.17219703 47.20995138 27.37939337 C 34.61166023 46.86082448 28.95183956 H 35.42101618 47.37889752 28.43772642 NAME = C18H25Cl5N6O2P4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C18H25Cl5N6O2P4/c19-32(20)24-34(23)25-33(21,22)27-35(26-32)28(13-15-7-1-3-9-17(15)30)11-5-6-12-29(35)14-16-8-2-4-10-18(16)31-34/h1-4,7-10,30,32-35H,5-6,11-14H2 # SMILES : Oc1ccccc1CN1CCCCN2[P@@]31[N]P(Cl)(Cl)[N][P@@]([N]P([N]3)(Cl)Cl)(Cl)Oc1c(C2)cccc1 # Smarts: Unknown # Reference code: VENLAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 211, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.38053559 66.44672399 68.06573765 H 56.86335290 66.38533685 68.19708877 C 56.14577476 64.39118831 70.88480982 C 54.75002335 64.40211672 70.75834341 H 54.15745230 63.80961775 71.45722618 C 54.10857375 65.13808840 69.76402634 H 53.02131744 65.13420079 69.69768654 C 56.25872161 65.84386310 68.92196547 C 56.88041684 65.11329928 69.93177880 H 56.19811926 62.76392193 72.27692741 C 55.78839066 64.71438491 74.06431883 H 54.93175251 64.84233961 73.38876292 H 55.90763498 65.67920703 74.57582112 C 55.51957200 63.59796442 75.08093355 H 54.49867815 63.72440996 75.47296094 H 55.52580686 62.62915727 74.55431340 Cl 56.07835399 67.99295433 72.38022408 Cl 59.73855536 66.93377363 68.35406079 Cl 61.75401070 63.05925224 71.50349726 Cl 62.20945420 65.66464207 73.24425352 P 59.28739728 66.26318104 70.20752527 P 58.10904710 67.70552734 72.41895448 P 58.42396664 65.11067006 73.71309303 P 60.79660313 64.75873300 72.06716518 O 58.27719899 65.01452426 69.97592215 O 57.14438277 67.73077204 75.97923114 H 57.72227599 67.36584172 75.26747965 N 58.52959661 67.45864648 70.91525155 N 58.50872460 66.73883312 73.60546446 N 59.55083665 64.29498236 72.90411610 N 60.64366207 65.68036933 70.78113725 N 56.98166863 64.45205680 73.23921931 N 58.45710590 64.84979632 75.34565464 C 56.81018971 63.64298428 72.02159358 H 57.79758215 63.27791530 71.72400800 C 56.50187848 63.55570154 76.25938150 H 56.30566759 62.64950419 76.85365486 H 56.32120450 64.41040174 76.92751565 C 57.98698697 63.55617882 75.87206977 H 58.59477841 63.32835869 76.75899130 H 58.20087709 62.76178846 75.13979746 C 59.24934899 65.69422599 76.25858547 H 59.68544234 66.50962195 75.66581549 H 60.09457131 65.10770785 76.65409691 C 58.43159298 66.22904795 77.40779894 C 57.42158058 67.19210738 77.19537102 C 56.64069281 67.63200746 78.27243791 C 56.85685288 67.12941890 79.55221840 H 56.24020697 67.48421744 80.37820558 C 57.85811369 66.18232106 79.78000985 H 58.03437566 65.79034990 80.78064499 C 58.63042945 65.74476448 78.70537344 H 59.41559076 65.00312311 78.86728898 Cl 58.77985962 69.53711728 72.96265810 H 55.86922333 68.37679456 78.07955581 NAME = C19H27NO4:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)17(15-7-5-6-8-16(15)21)20-13-9-11-14(23-4)12-10-13/h9-12,15,17,20H,5-8H2,1-4H3/t15-,17-/m0/s1 # SMILES : COc1ccc(cc1)N[C@@H]([C@H]1CCCCC1=O)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: VEPVOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.19547110 20.31459220 39.68033220 C 33.82713737 19.41660172 40.74488278 H 34.37538417 18.58968093 40.27596908 H 33.03435075 18.99174433 41.37550571 C 32.20828924 19.52769547 38.81911132 H 32.69875536 18.65750450 38.36395794 H 31.80269039 20.15793211 38.01716160 H 31.37277963 19.17010567 39.43445373 C 32.53244510 21.55867001 40.27350220 H 32.15080332 22.20912779 39.47535050 H 33.23312176 22.12930864 40.89097327 H 31.68204042 21.25499819 40.89909119 C 38.17210446 18.22156168 35.78004333 H 38.33893984 17.30441369 35.19714006 C 37.53623535 19.31048781 34.91457160 H 36.58640919 18.93823088 34.49386723 H 38.18549540 19.54083674 34.05731476 C 37.28270061 20.58505061 35.72277942 H 36.79152894 21.34125235 35.09201694 O 37.01300651 19.18872840 39.00829548 O 35.57278840 21.82984345 40.16446133 N 37.51686524 22.16022869 38.28416089 H 37.65787239 21.96001578 39.27270054 C 36.93027284 19.14965993 37.79103468 C 37.29541061 17.90535873 37.00324224 H 36.34797169 17.45194826 36.65990298 H 37.77007177 17.19338218 37.68962970 H 39.16336619 18.55792211 36.12417136 H 38.24146905 21.01953215 36.04508881 C 36.41612198 20.33478556 36.97446789 H 35.41002350 20.02954835 36.63342764 C 36.25313177 21.60647422 37.83927796 H 35.73067903 22.35190056 37.21609891 C 35.33277230 21.39234023 39.05828461 H 34.52074764 19.97334015 41.38221741 C 37.90824165 23.46304599 37.95036745 C 38.70376680 24.19442842 38.84571804 H 38.95510157 23.75618243 39.81301691 C 37.59320446 24.06812590 36.71875347 H 36.99587866 23.53865899 35.97802048 H 37.79843685 25.80474079 35.45414522 O 39.24817252 27.31040318 36.90219539 C 39.17470779 25.47012783 38.53624925 H 39.78590857 25.99480054 39.26778604 C 38.84621115 26.05999844 37.30993213 C 38.04918033 25.34536512 36.40985174 C 40.05957476 28.05786326 37.79609382 H 41.01128484 27.54366343 38.01117719 H 39.53876917 28.26332556 38.74625540 H 40.26998691 29.00573923 37.28998275 NAME = C28H24S8:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C28H24S8/c1-2-10-18-17(9-1)21-19-11-3-4-12-20(19)22(18)24-35-27-28(36-24)32-16-8-6-14-30-26-25(33-23(21)34-26)29-13-5-7-15-31-27/h1-4,9-12H,5-8,13-16H2/b23-21-,24-22- # SMILES : C1CCSC2=C3SCCCCSC4=C(SC1)S[C](S4)c1c4c(c([C](S2)S3)c2c1cccc2)cccc4 # Smarts: Unknown # Reference code: VEQCUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 126, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 33.73191109 30.38121653 32.01524261 S 32.88171497 32.15443340 25.79013608 S 34.09794754 29.35778039 25.94755147 C 31.00656940 34.56482187 26.89091561 H 30.92818580 34.38313861 25.81863550 C 29.85311341 34.62109362 27.67599945 H 28.87748049 34.46623424 27.21605989 C 29.94966274 34.89624984 29.03959663 H 29.04958715 34.95974858 29.65054121 C 31.20065633 35.10338660 29.62575371 H 31.26963564 35.34097072 30.68724656 C 33.73686506 35.11419371 29.37857371 C 33.53027791 34.69615841 26.72050621 C 32.26521503 34.77475806 27.46313947 C 32.36448621 35.03721954 28.85459510 C 34.53721075 35.68756442 27.12913378 C 34.16197730 34.30063678 30.39008974 C 33.86049418 33.61969336 25.94722651 C 34.29264961 31.07890851 25.76531701 C 32.20532481 30.05019733 31.04475882 H 31.55252484 29.52203169 31.75292978 H 31.73741144 31.01968868 30.82884910 C 32.37565632 29.22363046 29.77280157 H 31.35671517 29.06362033 29.37632349 H 32.76027338 28.22399462 30.02911519 C 33.25092741 29.83582455 28.66750407 H 34.31529790 29.70792809 28.90952415 H 33.07231520 30.91856808 28.59028185 C 32.91495601 29.16718285 27.33393826 H 31.91420922 29.46635167 26.99208663 H 32.89810577 28.07111227 27.44238342 S 35.85766856 33.96954914 30.77127349 S 36.88232516 31.14546605 31.32037665 S 35.42912633 33.41098082 25.17383328 S 36.97371973 30.81061168 25.16625230 C 35.67829627 36.70187486 29.02443173 H 35.76682214 36.85802809 30.09993998 C 36.54686245 37.35764390 28.14948046 H 37.32266373 38.01180084 28.54646115 C 36.40658927 37.19194839 26.77204157 H 37.07085266 37.71780162 26.08672534 C 35.40556878 36.36006395 26.26470201 H 35.28488392 36.25169154 25.18688739 C 34.66851635 35.86988651 28.53064706 C 35.55674439 32.26162594 31.14639525 C 34.26144883 31.92926334 31.41261540 C 35.48582324 31.66804296 25.46800569 C 37.99317418 31.51758708 29.91142536 H 38.49004089 32.48071145 30.09412220 H 38.75926155 30.73658192 30.04014056 C 37.40891759 31.47211405 28.49895481 H 36.79792425 32.37036161 28.32565773 H 36.73999543 30.60797509 28.38234242 C 38.55776428 31.39801158 27.48042688 H 39.37582202 32.06215011 27.81323296 H 38.97720460 30.37970091 27.47916523 C 38.23056902 31.82061639 26.05053588 H 39.12558909 31.73867346 25.41899505 H 37.89743221 32.86609312 26.01178521 NAME = C32H28O2P2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C32H28O2P2/c1-33-29-23-31(35(25-15-7-3-8-16-25)26-17-9-4-10-18-26)32(24-30(29)34-2)36(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-24H,1-2H3 # SMILES : COc1cc(P(c2ccccc2)c2ccccc2)c(cc1OC)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VEQZAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.39797225 15.04365600 28.16511770 C 3.00915125 14.42637484 28.61417661 C 2.97518146 13.15524536 28.04255492 C 2.98988894 12.02149323 28.85864653 H 2.95222595 11.02674728 28.41447665 C 3.04530988 12.16869467 30.24553614 H 3.05488484 11.28773354 30.88813217 C 3.09649613 13.44123401 30.81779711 H 3.15057854 13.54460141 31.90121521 H 5.14597031 20.14631272 26.39500237 C 3.74344355 21.56670382 27.21591229 H 3.62727800 22.11627673 26.28180266 C 5.38468781 17.95102554 30.89986546 C 4.95411173 16.63543133 30.64756093 C 5.91807693 15.65015231 30.39704672 H 5.62899339 14.61926392 30.19528259 C 7.28088157 15.93584722 30.41468454 C 7.71184982 17.25053793 30.71321330 C 6.75388961 18.24072718 30.94156290 H 7.06896622 19.25658877 31.17084544 C 9.00821626 14.98456000 29.08020037 C 5.05167932 20.37372904 32.31177420 C 5.71721904 21.53221736 31.88684535 H 5.68152029 21.82395220 30.83716215 C 5.10422571 20.02157303 33.67101821 H 4.57418898 19.13015283 34.01312441 C 4.04348506 20.14655604 29.62532188 C 4.74765618 19.75912326 28.47727444 H 5.42045517 18.90310121 28.51781589 C 4.59380726 20.46285144 27.28054289 C 3.03376753 21.95883503 28.35436217 H 2.36105952 22.81579855 28.31182712 C 3.17241808 21.24662851 29.54362774 H 2.60065708 21.54623880 30.42386284 C 2.78430730 16.08180873 32.43038109 C 3.76430579 16.05686574 33.43195060 H 4.81708206 16.13934417 33.16290170 C 3.40197914 15.92679341 34.77436657 H 4.17596176 15.91067015 35.54259448 C 2.05826441 15.81086592 35.13292596 H 1.77707205 15.70936952 36.18117943 C 1.07451672 15.83116011 34.14108486 H 0.02196670 15.74628056 34.41248934 C 1.43512788 15.97596459 32.80240557 H 0.66230975 16.01293610 32.03255814 C 3.08271342 14.58570453 30.00748248 H 2.97770419 15.31176781 27.97637812 O 8.16413261 14.89963197 30.23822590 P 4.09783100 19.23622775 31.22037521 P 3.13559192 16.31780500 30.63701567 H 9.59253192 14.05852698 29.06759357 H 9.68506934 15.84810702 29.13154595 C 9.51202681 18.76296096 31.12107457 H 9.13736863 19.07187606 32.10916250 H 10.60415635 18.69936524 31.14823190 H 9.20694265 19.50707649 30.36868399 C 6.42805777 22.31453356 32.80029099 H 6.93893341 23.21465280 32.45641728 C 6.49022415 21.94613915 34.14492482 H 7.04658378 22.55759371 34.85541499 C 5.82657531 20.79458955 34.57784349 H 5.86262655 20.50487539 35.62838417 O 9.05962847 17.45454880 30.77711162 NAME = C27H26BrNO5S:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C27H26BrNO5S/c1-18-14-16-20(17-15-18)35(32,33)29-22-13-9-8-12-21(22)24(30)27(28,25(31)34-26(2,3)4)23(29)19-10-6-5-7-11-19/h5-17,23H,1-4H3/t23-,27-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2C(=O)[C@@]([C@H]1c1ccccc1)(Br)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: VESRIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.20289500 29.81131301 32.95750123 C 28.76588713 27.27663620 33.34336682 C 28.84056589 26.66019140 34.59580198 C 27.69083306 26.11042029 35.14978982 H 27.75047145 25.63692255 36.13082300 C 26.46109471 26.14993140 34.47199331 C 26.41910059 26.75838476 33.21178782 H 25.47778676 26.79256152 32.66195262 C 27.56015582 27.32382279 32.64365389 H 27.52465181 27.79364528 31.66193835 C 25.22948151 25.54445295 35.08724825 H 25.35655352 24.46317804 35.24083218 H 24.34687868 25.69335132 34.45437250 H 25.02039417 25.98565421 36.07199306 C 28.84694783 32.96048234 34.06759040 H 28.35354128 33.92390290 34.18619204 C 28.15968738 31.86936098 33.52313867 H 27.11877425 31.97628198 33.21745859 Br 33.64416896 30.28018702 32.62854795 S 30.22859663 27.96978653 32.59064512 O 35.13378441 29.32240060 35.13374561 O 29.83729513 28.59157571 31.34728993 O 31.27006655 26.96604798 32.64088802 N 30.76214371 29.20606388 33.64858969 C 30.11353515 30.44694327 33.75941340 C 32.91991781 30.12129315 34.46616803 C 31.94221221 28.91890862 34.48233508 H 32.47094545 28.10215192 33.98162115 C 31.56968479 28.40865913 35.87035830 H 32.81441689 26.67018960 35.61190031 H 29.78410569 26.60774501 35.13439876 C 34.09384553 29.85822241 35.44374835 H 36.48601732 30.67357617 36.78889661 O 33.71655653 30.26837364 36.65710415 C 30.67272602 29.06357695 36.72520836 H 30.22417663 30.01130637 36.43322047 C 30.34089176 28.50496367 37.95754645 H 29.64147913 29.02523544 38.61185664 C 30.89869965 27.28764472 38.35699220 H 30.63467718 26.85441891 39.32157876 C 31.79255268 26.62969630 37.51245357 H 32.23090574 25.67721460 37.80981350 C 32.12324346 27.18901215 36.27710202 C 34.62754681 30.20881545 37.83570060 C 35.84139022 31.09734660 37.56609570 H 36.42929355 31.19705842 38.48846703 C 33.74453603 30.79044177 38.93805065 H 34.29492231 30.81378137 39.88735326 H 32.84392175 30.17730052 39.07046432 C 35.00569095 28.76053249 38.14278715 H 34.10627646 28.14982724 38.28693350 H 35.58863035 28.73404360 39.07354502 H 35.61062345 28.32306159 37.34228236 O 32.87013308 32.44431532 35.09755804 C 30.81810470 31.55573774 34.29574263 C 30.16788579 32.79146577 34.44553191 H 30.75505248 33.61005620 34.86030933 C 32.24175413 31.48358654 34.67910383 H 35.51823553 32.09778544 37.25184973 H 33.43684462 31.81281079 38.68581675 NAME = C30H23F2N:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C30H23F2N/c1-3-19-20(4-2)26-21-14-8-10-16-23(21)30(31,32)29-28(26)27(22-15-9-11-17-24(22)33-29)25(19)18-12-6-5-7-13-18/h5-17H,3-4H2,1-2H3 # SMILES : CCc1c(CC)c2c3ccccc3C(c3c2c(c1c1ccccc1)c1ccccc1n3)(F)F # Smarts: Unknown # Reference code: VEVKEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 40.80420458 20.11472447 38.43296540 N 42.35473045 22.27195011 38.48871399 C 41.67412420 20.23836198 37.38590792 C 42.33375443 18.92837546 37.07271434 C 41.74943491 17.73429160 37.49404165 H 40.79895007 17.77026364 38.02297789 C 42.38696950 16.51853648 37.26136695 H 41.92896851 15.58663608 37.59089920 C 42.68280982 21.34282137 37.63839217 C 43.22234025 23.32418002 38.64386156 C 42.93898524 24.22111303 39.69760250 H 42.05229840 24.01740135 40.29636951 C 46.23811367 22.03433288 33.31989778 H 46.75804480 21.15317493 32.92911937 H 47.00682064 22.80260899 33.45605331 C 45.22375655 22.53139628 32.27416102 H 44.41493175 21.80482525 32.11698135 H 45.71713732 22.70589051 31.30863266 C 45.27548124 19.33990561 33.85708956 H 45.15492473 19.75437855 32.84654022 C 46.67040136 18.69756295 33.95935792 H 47.47087819 19.42205239 33.76138761 H 46.77296961 17.87871902 33.23470259 C 43.63323953 16.51559318 36.63649822 H 44.17132163 15.57924873 36.48891000 C 44.21248082 17.70885655 36.21169610 H 45.20657194 17.67251852 35.77896610 C 43.56362969 18.94528246 36.38023516 C 44.16100628 20.24156476 35.97308370 C 43.83890889 21.36717254 36.78755198 C 44.58040231 22.57469425 36.71994878 C 45.43648897 22.75244977 35.59411447 C 45.56884331 21.72757329 34.64556258 C 45.00655931 20.43466146 34.87043231 H 44.50619227 18.56429860 33.94539328 H 46.86357573 18.28947528 34.96012951 H 44.76196671 23.47431004 32.59299236 C 43.77101879 25.29115476 39.95686639 H 43.55314504 25.97412675 40.77769500 C 44.91386938 25.48029935 39.16107131 H 45.59719769 26.30187350 39.37587367 C 45.19395003 24.63005179 38.10447297 H 46.09858478 24.80339997 37.53277322 C 44.35280463 23.53568649 37.79194084 C 46.10114029 24.06128511 35.32467212 C 45.34966548 25.15680265 34.87757945 H 44.27307421 25.04493076 34.74877634 C 45.96307249 26.38306814 34.62252589 H 45.36321534 27.22608984 34.27975156 C 47.33813610 26.53267212 34.80964485 H 47.81669207 27.49199222 34.61407913 C 48.09808600 25.44572898 35.24763713 H 49.17255059 25.55385309 35.39618946 C 47.48445864 24.21924092 35.49997068 H 48.07493851 23.37276234 35.85238937 NAME = C18H25NO6S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C18H25NO6S/c1-5-24-16(20)14-11-12-15(19(14)17(21)25-18(2,3)4)26(22,23)13-9-7-6-8-10-13/h6-10,14-15H,5,11-12H2,1-4H3/t14-,15+/m0/s1 # SMILES : CCOC(=O)[C@@H]1CC[C@H](N1C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: VEXJAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.24857328 17.86568348 25.15081253 C 16.97192896 16.69029125 26.06996647 H 16.99990078 18.82002421 25.63271192 H 16.69956935 17.77908544 24.20546591 H 15.89780102 16.64150700 26.29540864 H 17.64475891 22.16280986 22.45727424 H 18.78407941 20.87956134 21.97982724 H 20.72569590 22.49873527 22.09616427 H 23.57685660 21.94485859 21.30781837 N 21.68072198 19.68164530 25.31113724 C 22.75010917 19.50150577 26.25388381 C 22.44821852 18.16116171 26.92789558 C 21.68806568 17.37360751 25.84761677 C 20.92147363 18.45735218 25.04842164 C 19.48504017 18.58095642 25.56268756 O 19.15494615 19.15700733 26.57884098 O 18.64528807 17.90528174 24.74508635 C 21.21141204 20.94775222 25.00892390 O 21.67395753 21.97574936 25.47203840 O 20.19613087 20.83154810 24.11800489 C 19.38782415 22.01126582 23.73566428 C 18.32120925 21.38625737 22.83621614 C 18.75132210 22.63642349 24.97852629 C 20.25766653 22.99816143 22.95465548 S 24.42437015 19.39852213 25.41131061 O 24.41318796 18.24242779 24.51880906 O 25.42298542 19.50701728 26.46760072 C 24.47774847 20.86857146 24.39728066 C 23.98862792 20.80836139 23.09071678 C 23.95860466 21.97471706 22.32810790 C 24.41695472 23.17706850 22.87081887 C 24.91706462 23.21918524 24.17420503 C 24.94539051 22.06168125 24.94930892 H 22.83912627 20.35972334 26.92979578 H 23.35255105 17.64732560 27.27420531 H 21.80951150 18.35664219 27.79938984 H 22.39054136 16.86440570 25.17964207 H 21.00808218 16.62563604 26.27207633 H 20.89206708 18.22371308 23.97768107 H 17.51210181 16.79660797 27.01873306 H 17.72855982 20.64971510 23.39406187 H 18.01980086 23.39516400 24.66955550 H 19.50137703 23.11384426 25.61674006 H 18.22754925 21.87070302 25.56554445 H 19.63281269 23.81813368 22.57540129 H 21.04630354 23.41848113 23.58694500 H 23.64472986 19.85715281 22.68845104 H 24.38772444 24.08748296 22.27218373 H 25.28037390 24.15804587 24.59076770 H 25.32508760 22.07317167 25.96956347 NAME = C24H30N4Si2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H30N4Si2/c1-29(2,3)24(30(4,5)6)20-17-25-23-21(26-20)27-22(18-13-9-7-10-14-18)28(23)19-15-11-8-12-16-19/h7-17,24H,1-6H3 # SMILES : C[Si](C([Si](C)(C)C)c1cnc2c(n1)nc(n2c1ccccc1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: VEXMES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 22.89218009 37.89665028 25.03267409 C 22.60892090 39.62735476 24.33147884 H 22.87388362 39.69918249 23.26932327 H 21.54810184 39.89941151 24.42991926 H 23.19554681 40.37923705 24.87823285 C 21.86225824 36.64743168 24.07619442 H 22.04999634 36.69785560 22.99516795 H 22.08812544 35.63034942 24.42127382 H 20.79207001 36.84070011 24.23819052 C 22.34225612 37.90209349 26.83678282 H 21.30427054 38.25594095 26.91347764 H 22.97140910 38.56791658 27.44414707 N 26.14464734 33.84695740 28.81804244 N 24.52691884 35.38083509 26.10267981 N 24.46448213 33.31463830 27.37811859 N 26.65327213 36.06804113 27.91806424 C 26.96358522 33.85605532 29.98638935 C 26.37983068 33.71338334 31.24861786 H 25.30115644 33.58934249 31.33212581 C 27.18754703 33.72054613 32.38384693 H 26.73353312 33.60099290 33.36708337 C 28.56822159 33.89166512 32.26380902 H 29.19637941 33.90201967 33.15401543 C 29.14102239 34.05727503 31.00157665 H 30.21676953 34.19971725 30.90309550 C 28.34299630 34.03709074 29.85849087 H 28.77918465 34.16240230 28.86922956 C 25.01702069 31.58568067 29.02403119 C 26.07705869 30.86265816 29.59742692 H 27.08179653 31.28033257 29.61391914 C 25.85468360 29.59427325 30.12891375 H 26.68691991 29.04105046 30.56358225 C 24.57809272 29.03003421 30.09832952 H 24.40793578 28.03903410 30.51884807 C 23.52218679 29.73772175 29.51822351 H 22.52454581 29.30030069 29.48380976 C 23.73839006 31.00287254 28.98088878 H 22.92808099 31.56080775 28.51468478 C 25.18963711 32.90650647 28.41300957 C 25.99700883 34.91858190 27.94700096 C 24.94360069 34.56127492 27.06998675 C 26.22727415 36.87992154 26.94001905 C 25.18149384 36.55845450 26.03236617 H 25.16926458 34.54577095 23.58442436 H 25.57152227 34.95072719 21.89623232 C 25.01733015 38.22861103 21.93772335 H 25.25932504 39.26213082 22.22087406 H 25.55976063 37.99945061 21.00922823 H 23.94316325 38.17863001 21.71536942 Si 25.51462017 37.00000961 23.28003749 H 26.73231845 37.84430922 26.85700791 C 24.77078605 37.52623429 24.96759040 H 25.25932381 38.49584771 25.17226597 C 24.99257813 35.26650453 22.77627143 H 23.92793086 35.21711485 22.51792287 C 27.39306551 37.04311500 23.46604048 H 27.73548661 36.33520345 24.23328883 H 27.88025519 36.77241768 22.51858885 H 27.74576203 38.04432188 23.75124828 NAME = C30H25N3O3:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C30H25N3O3/c1-32-27(34)30(28(35)33(2)29(32)36)25(20-12-5-3-6-13-20)24-22-16-10-9-11-19(22)17-18-23(24)31-26(30)21-14-7-4-8-15-21/h3-18,25-26,31H,1-2H3/t25-,26-/m0/s1 # SMILES : O=C1N(C)C(=O)C2(C(=O)N1C)[C@@H](Nc1c([C@@H]2c2ccccc2)c2ccccc2cc1)c1ccccc1 # Smarts: Unknown # Reference code: VICKOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.64236939 32.05927380 33.03274088 C 31.06142993 37.22255908 34.75159280 H 30.25473114 37.93804863 34.59301761 C 31.14272501 36.50837040 35.94743754 H 30.39705393 36.65940495 36.72818390 C 34.83479529 33.64965955 34.25689996 C 36.20172487 33.57044744 33.99067281 C 36.67702034 33.01520610 32.77047157 H 37.75152521 33.01729473 32.58095655 C 35.80796880 32.47356677 31.86508727 H 36.17686188 32.05764013 30.92662471 C 34.41909534 32.39778501 32.15319583 C 33.52434953 31.75041449 31.26809743 H 33.92362225 31.32991106 30.34348706 C 32.18218471 31.63710635 31.56522807 C 31.69701421 32.16644923 32.77826184 C 32.54310161 32.81648284 33.65472681 H 32.13232456 33.20604657 34.58278224 C 33.92765092 32.97301818 33.37385822 H 33.97700907 33.72335333 36.22321198 H 36.44179598 33.50468972 36.79012932 H 37.53922208 33.89376203 38.75431289 O 36.09019469 36.60937734 34.30958249 H 37.97428949 34.45018330 34.52582184 H 35.11290268 38.92899198 34.45876322 C 32.01420026 37.00318754 33.75493150 H 31.95136125 37.54509118 32.81101956 C 33.04541776 36.08628514 33.95289718 H 33.78229287 35.91675800 33.16949688 O 34.70148163 34.42291020 38.30474970 O 35.07648889 38.95133453 38.07976815 N 35.01235711 36.67370087 38.21669756 N 35.48436025 37.76723764 36.15710886 N 37.14960705 34.00006521 34.90653044 C 35.41987018 35.27704708 36.19144374 C 34.99644636 35.41330395 37.64396194 C 35.18278822 37.87380820 37.51641891 C 35.69382688 36.57795601 35.46844271 C 34.72553197 36.79144219 39.64800449 H 35.34803236 37.58477981 40.06869116 H 33.67015663 37.04367289 39.81404082 H 34.94278360 35.82587285 40.10926607 C 35.66324929 39.00809490 35.40143804 H 35.28525070 39.82962939 36.01203112 H 36.72484689 39.16911567 35.17495040 C 34.31281332 34.43145092 35.44832523 C 36.75342850 34.39698712 36.22386637 C 33.14419966 35.37325338 35.15511145 C 32.17488948 35.59058643 36.14483371 H 32.22340217 35.02461558 37.07659723 C 37.87029949 35.07735786 36.98502900 C 38.12531847 34.69829986 38.30922139 C 39.10893870 35.34283226 39.05891122 H 39.29289140 35.03387233 40.08779844 C 39.85923205 36.37346521 38.49148501 H 40.62955148 36.87704629 39.07505682 C 39.61999085 36.75271564 37.16999044 H 40.20222799 37.55542275 36.71762439 C 38.63172946 36.11246851 36.42198966 H 38.44519999 36.43702700 35.39741101 NAME = C26H30O7:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C26H30O7/c1-28-20-12-16(13-21(29-2)25(20)32-5)10-18-8-7-9-19(24(18)27)11-17-14-22(30-3)26(33-6)23(15-17)31-4/h10-15H,7-9H2,1-6H3/b18-10+,19-11+ # SMILES : COc1cc(/C=C/2\CCC/C(=C\c3cc(OC)c(c(c3)OC)OC)/C2=O)cc(c1OC)OC # Smarts: Unknown # Reference code: VICYOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.98741594 25.23127135 24.90247217 H 21.53728824 25.05994360 26.56816681 C 19.23056542 25.97218005 27.47642519 H 19.40807680 25.36145186 26.59878488 C 18.28225339 25.56933735 28.41974039 C 17.99712719 26.37613878 29.53977957 C 17.80283046 23.56011185 27.22923194 H 17.54408922 24.06004446 26.28229369 H 17.14660320 22.69582527 27.37164052 H 18.85022491 23.21961160 27.18653375 O 17.01293950 26.00847771 30.41713179 C 17.47784759 25.29509394 31.57204205 H 17.96815666 24.35361946 31.27955887 H 16.58831331 25.07248853 32.17098240 H 18.17402990 25.90929879 32.16322394 C 21.70503687 27.05507638 25.80352312 C 20.91081131 27.69737546 26.70103879 H 21.07975360 28.77750558 26.74466296 C 19.91255660 27.19465895 27.63107057 C 18.67175830 27.60522222 29.69074905 C 19.60600286 28.01233530 28.73735350 H 20.12361250 28.96366481 28.83740630 O 18.32958789 28.32185974 30.79977351 C 18.95422598 29.58855224 30.98457965 H 20.04651863 29.49120029 31.08929002 H 18.53529169 29.99113464 31.91200456 H 18.72760547 30.27575881 30.15443166 O 25.88530203 25.61966447 19.24590304 C 21.76698104 25.55953917 25.61585486 C 23.12702912 25.10611785 25.09167153 H 23.90707890 25.34208869 25.83305535 H 23.13616287 24.01483728 24.95675949 C 23.44818483 25.80200697 23.77146216 H 24.42626789 25.47255342 23.39219606 H 22.70428054 25.48526311 23.01605554 C 24.99859989 26.80358758 21.18997465 H 24.21272267 26.07063795 21.33195927 C 25.89372532 26.66212716 20.12697079 C 24.91990111 24.59412781 19.44865584 H 25.03666090 24.11760377 20.43520201 H 25.10688000 23.85343369 18.66487040 H 23.89143923 24.97704701 19.34908453 H 26.55194260 27.62335491 17.24652912 O 22.63135142 29.15985053 25.17168002 O 27.81903990 27.44033590 18.90732335 O 27.93713004 29.65869201 20.42151891 C 22.60343915 27.93843836 24.98559833 C 23.44177054 27.30370015 23.91293756 C 24.17939115 28.16238348 23.15983160 H 24.10510771 29.20576008 23.48069109 C 25.07177780 27.92702235 22.03616642 C 26.89103849 27.63081813 19.89521085 C 26.95385536 28.76520976 20.73042991 C 26.04441309 28.91385008 21.77857250 H 26.07916067 29.78804400 22.42473504 C 27.48718580 28.04317311 17.64778784 H 28.31413465 27.80626636 16.96989523 H 27.39385371 29.13550705 17.74492123 C 28.05692763 30.81658958 21.24231987 H 27.14971688 31.44006163 21.20023636 H 28.90278634 31.37967172 20.83584831 H 28.26693872 30.54914474 22.28979090 NAME = C12H36N2SeSi4:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C12H36N2SeSi4/c1-16(2,3)13(17(4,5)6)15-14(18(7,8)9)19(10,11)12/h1-12H3 # SMILES : C[Si](N([Si](C)(C)C)[Se]N([Si](C)(C)C)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: VIJSUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.28027319 38.28597730 31.04303700 H 20.16620712 37.51194487 33.35975285 H 19.29225492 38.45887358 32.13582410 H 21.56699823 38.14855083 30.21737634 H 22.52133160 37.29347687 31.44955877 H 19.45648200 38.29108509 36.10207033 H 19.60153145 38.31000029 37.87227341 N 22.73905714 39.60810184 33.67978460 Si 21.54158146 39.38307928 32.38928026 C 21.03836211 41.03619092 31.63082779 Si 20.73091234 40.29889036 36.90315634 C 19.43210789 38.93903741 36.98683369 C 20.35802854 41.51069448 35.51526670 C 20.61262281 41.29805948 38.50079735 H 19.46182133 39.08120223 33.78901730 H 20.78823943 41.77614800 32.40221092 H 20.14576297 40.88653453 31.00574329 H 21.82056680 41.46194830 30.99183679 H 23.20247610 38.70585201 30.62027888 H 18.42458559 39.37191019 37.06661235 H 19.41896643 42.04153277 35.72900176 H 20.25526376 41.02352431 34.54169048 H 21.16194066 42.25464938 35.43355860 H 21.26515380 42.18009869 38.48583239 H 19.57527585 41.65648168 38.58129662 H 20.82871434 40.71970691 39.40753791 Se 22.54455367 38.49004377 35.19112113 C 25.11181370 38.52863580 37.38752273 C 22.80883427 38.28597719 39.33920487 H 24.92290028 37.51194502 37.02248899 H 25.79685258 38.45887369 38.24641770 H 23.52210918 38.14855053 40.16486554 H 22.56777585 37.29347684 38.93268289 H 25.63262539 38.29108490 34.28017151 H 25.48757597 38.31000028 32.50996842 N 22.35005024 39.60810197 36.70245748 Si 23.54752599 39.38307934 37.99296175 C 24.05074528 41.03619098 38.75141423 Si 24.35819500 40.29889024 33.47908565 C 25.65699947 38.93903731 33.39540821 C 24.73107887 41.51069443 34.86697521 C 24.47648454 41.29805936 31.88144463 H 25.62728605 39.08120239 36.59322454 H 24.30086797 41.77614805 37.98003109 H 24.94334440 40.88653464 39.37649876 H 23.26854056 41.46194837 39.39040520 H 21.88663135 38.70585184 39.76196301 H 26.66452177 39.37191014 33.31562961 H 25.67014096 42.04153272 34.65324011 H 24.83384366 41.02352432 35.84055147 H 23.92716673 42.25464931 34.94868327 H 23.82395357 42.18009860 31.89640960 H 25.51383152 41.65648153 31.80094542 H 24.26039303 40.71970684 30.97470404 NAME = C29H26Cl2O:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C29H26Cl2O/c1-26-17-23(19-11-5-3-6-12-19)28(18-27(26,2)29(26,30)31)24(20-13-7-4-8-14-20)21-15-9-10-16-22(21)25(28)32/h3-16,23-24H,17-18H2,1-2H3/t23-,24+,26+,27-,28+/m1/s1 # SMILES : O=C1c2ccccc2[C@@H]([C@]21C[C@]1(C)[C@](C[C@@H]2c2ccccc2)(C1(Cl)Cl)C)c1ccccc1 # Smarts: Unknown # Reference code: VIKLIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.91820195 44.42580362 31.94242966 H 28.03454641 44.74641643 31.37245529 Cl 26.84813610 41.74026399 34.29035864 O 28.16436681 43.61913539 38.32537351 C 28.24049898 42.36055347 33.38227983 C 28.48657241 43.84988473 33.27865763 C 27.58937735 44.82835982 34.03450107 C 27.55476310 44.79533629 35.57514390 C 26.78564618 45.99547076 36.13798770 C 26.51655664 47.15600536 35.39886473 C 25.79134021 48.21475021 35.94545096 C 25.30668226 48.14065884 37.24948744 C 25.53809574 46.98107555 37.99077934 C 26.25421866 45.92118813 37.43733342 H 28.67449564 42.35994798 36.03084497 H 27.93298937 45.82205225 33.72206542 H 26.55955718 44.73241378 33.65591429 H 26.96744533 43.91777279 35.88456454 H 28.77152990 49.75917446 37.37930350 H 26.89325721 47.27143062 34.38543877 H 25.61622132 49.10705326 35.34409487 H 24.74311755 48.96918082 37.67874364 H 25.14632594 46.89092646 39.00438058 H 26.40438838 45.01536930 38.02136669 H 29.55120084 45.30968007 32.10167075 H 29.46920584 43.71547394 31.31984393 C 29.38356482 43.08828791 35.61378093 C 29.44577813 42.96038745 34.09581727 C 28.96871485 44.49588233 36.15778076 C 29.00542466 44.23121664 37.68680920 C 30.31390859 44.70176146 38.18266035 C 30.87974312 44.51802131 39.44807655 C 32.16738241 44.99666894 39.66773047 C 32.86818587 45.64305387 38.63597891 C 32.29289678 45.83172915 37.37831800 C 31.00170548 45.35469254 37.15709972 C 30.14885890 45.50836950 35.91297724 C 29.81006113 46.97677973 35.70248308 C 29.95169620 47.54676062 34.43271625 C 29.65702851 48.89314849 34.21150121 C 29.22975974 49.69497621 35.26966904 C 29.10783985 49.14256410 36.54636223 C 29.39947409 47.79850054 36.76128537 C 30.83666349 42.63955500 33.58199831 H 30.37022830 42.82618936 36.02054272 H 30.31620424 44.00516085 40.22768805 H 32.64134191 44.86817493 40.64060167 H 33.87823151 46.00787257 38.82452284 H 32.83796241 46.35604857 36.59255556 H 30.71512879 45.19269832 35.02448150 H 30.30044774 46.92589418 33.60555025 H 29.76976023 49.31610181 33.21301304 H 28.99891471 50.74683993 35.10238772 H 29.28898002 47.38141222 37.76170881 H 31.53730229 43.43562344 33.87145404 H 31.19491006 41.70250217 34.03122461 H 30.88324860 42.52436300 32.49546785 NAME = C9H14N2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H14N2/c1-8(2)10-9-4-6-11(3)7-5-9/h4-8H,1-3H3 # SMILES : Cn1ccc(=NC(C)C)cc1 # Smarts: Unknown # Reference code: XOXDUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.61724306 26.59244450 39.28149791 C 27.71945601 28.48667896 34.90584603 H 28.55005068 27.79212309 34.71719794 H 26.78417325 27.91298134 34.84763379 C 26.87798349 27.68583327 37.88809174 C 26.98336169 26.65665000 38.91267841 H 27.97633853 26.28127365 39.15265368 C 25.90157984 26.16207062 39.56148877 H 25.97817036 25.39598070 40.33125410 C 25.49737100 28.10072044 37.63631440 H 25.27074870 28.84471594 36.87683553 C 24.45464993 27.56399059 38.32325122 H 23.42365156 27.86638306 38.14173873 C 23.49408949 26.12504730 40.07746126 H 22.56412337 26.26698812 39.51594197 H 23.41584766 26.66879023 41.03214124 H 23.60641756 25.05469121 40.29009362 C 27.88951272 29.13890373 36.28779716 H 27.03266305 29.82566944 36.45063126 H 27.70992536 29.24307220 34.10798029 C 29.16649821 29.98311545 36.34739463 H 29.27298839 30.44999154 37.33524996 H 29.15584230 30.77658740 35.58646258 H 30.04719605 29.34721219 36.18121933 NAME = C14H9FN2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C14H9FN2/c15-13-5-7-14(8-6-13)17-10-12-4-2-1-3-11(12)9-16/h1-8,10H/b17-10+ # SMILES : N#Cc1ccccc1/C=N/c1ccc(cc1)F # Smarts: Unknown # Reference code: XOXJUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.01239565 49.98919726 47.21114236 H 44.76503520 49.59279430 46.22714481 C 44.82146626 51.73801528 48.87396587 C 44.50613525 51.22230305 47.60519990 C 44.29132042 53.01033197 49.24922838 N 43.85293700 54.05168760 49.53583135 C 47.09655851 51.47315424 53.12543084 C 47.26058977 52.85633253 53.33972063 H 47.13219019 53.55478525 52.51323615 C 47.63070562 53.34128744 54.59035053 H 47.77904293 54.40556588 54.76616323 C 47.82791014 52.43634284 55.62870284 C 47.69097911 51.06333486 55.45028878 H 47.86839826 50.38857036 56.28597291 C 47.34363787 50.58800937 54.19031218 H 47.24067830 49.51913354 54.00853494 C 45.65618785 51.00972956 49.75884384 C 45.83798165 49.26319693 48.07857520 H 46.23450491 48.29670894 47.76829403 C 46.15550029 49.76847664 49.33281894 H 46.79678440 49.21746978 50.01920997 C 45.98190550 51.54644602 51.07992510 H 45.52033953 52.51353572 51.34117380 F 48.18831408 52.90697161 56.84803963 N 46.74786837 50.91075184 51.89303354 NAME = C21H25N5O2:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C21H25N5O2/c27-20(23-17-7-3-1-4-8-17)24-21-22-15-19(28-21)16-25-11-13-26(14-12-25)18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H2,22,23,24,27)/t19-/m0/s1 # SMILES : O=C(Nc1ccccc1)/N=C/1\NC[C@H](O1)CN1CCN(CC1)c1ccccc1 # Smarts: Unknown # Reference code: VIRYEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.93539855 32.24621695 30.48222799 C 38.54273034 32.58106145 29.26784852 C 38.89768923 31.52074670 28.41355034 H 37.79619769 31.25811722 30.66674658 H 38.69158193 30.49344600 28.72050428 O 36.01901631 32.14743805 34.61054541 H 32.57854685 32.21811185 37.78331766 H 33.61304488 31.87256792 35.54494009 N 36.33167131 34.19892641 33.80230249 C 36.47344762 32.87788156 33.55780557 C 37.48036465 33.05210350 31.50658135 O 37.56020906 34.29403011 31.48144044 H 36.77742435 34.82365199 33.12198793 C 30.44502545 35.14763224 39.39265728 C 30.30892543 34.53883101 40.65839284 C 29.46000992 35.07118665 41.62202633 C 28.71090101 36.22233349 41.36203041 C 28.83496442 36.83143556 40.11544687 C 29.69274404 36.31253448 39.14430208 N 31.27338995 34.56957194 38.41405189 C 31.28452426 35.14926944 37.07954970 C 31.88402736 34.16980218 36.07614647 N 33.23121385 33.77078877 36.47555606 C 33.18542269 33.15043052 37.79880228 C 32.60230339 34.11578121 38.82096103 C 33.89527522 32.94321466 35.47707335 C 35.42053576 33.06054500 35.57592138 C 35.95375953 34.45059120 35.17982123 H 30.84806903 33.61949056 40.88198263 H 29.37287550 34.56934101 42.58612155 H 28.04374175 36.63318696 42.11842081 H 28.26776430 37.73499415 39.88975864 H 29.78084350 36.83419654 38.19400602 H 31.85618483 36.10100281 37.04564081 H 30.25194681 35.36385662 36.77696673 H 31.93928030 34.65597071 35.09195804 H 31.20764261 33.29168648 35.98267337 H 34.20257307 32.87906456 38.11349383 H 33.28850830 34.98039609 38.93677069 H 32.54074289 33.61265107 39.79056098 H 33.59153075 33.28989059 34.47779140 H 35.77927501 32.74631844 36.56324209 H 35.16826546 35.21186631 35.27348448 H 36.81569375 34.75826998 35.79384621 C 39.50567575 31.77040938 27.18797978 H 39.77195589 30.93312990 26.54274255 C 38.81112683 33.90096011 28.86640116 C 39.42116002 34.13320168 27.63407811 C 39.77300894 33.08154664 26.78701173 H 38.53950986 34.72154672 29.52302837 H 39.62382423 35.16200949 27.33505204 H 40.24922731 33.27889503 25.82734368 NAME = C28H26NO2P:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C28H26NO2P/c1-31-28(30)23(21-29)19-22-17-18-27(20-22)32(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-3,5-20,22,26,32H,4H2,1H3/b23-19+ # SMILES : N#C/C(=C\[C@H]1C=CC(=C1)P(c1ccccc1)(c1ccccc1)[C@@H]1C=CCC=C1)/C(=O)OC # Smarts: Unknown # Reference code: VISNUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H -0.25002815 10.25555455 22.21962177 C 6.30272325 9.64138772 21.47944970 H 6.90937246 9.00694758 20.83371115 C 5.45927373 10.60303250 20.91890357 H 5.40643748 10.72250806 19.83720863 C 4.67920213 11.41337485 21.74111418 H 4.01491495 12.15634662 21.29999321 P 3.78950681 12.40038328 24.17957097 C 4.48274748 13.98657808 24.18355310 C 4.19689799 14.97410167 25.15091166 H 3.64448182 14.83710975 26.07745893 C 4.77099834 16.19383168 24.70605039 C 5.40961872 15.93575612 23.43839111 H 5.95896301 16.66257362 22.84910271 C 5.23327956 14.60712885 23.11581358 H 5.61559820 14.10355772 22.23265755 C 4.67241839 17.38410837 25.46944597 H 4.13642493 17.30039780 26.41955928 C 5.13675105 18.65902592 25.22400987 C 2.09058015 12.36058848 23.52510670 C 1.35834263 13.55407545 23.50438267 H 1.82864365 14.47746261 23.84531864 C 0.04590502 13.55301022 23.03218956 H -0.52050651 14.48355716 23.01252562 C -0.53429561 12.36786440 22.57661095 C 0.19874561 11.17854735 22.58612830 C 1.51069864 11.17131286 23.05722625 H 2.08623598 10.24517080 23.04850954 C 3.74087586 11.73971861 25.86941054 C 2.67094004 10.96218757 26.33131394 H 1.81324811 10.77003618 25.68827000 C 2.69373504 10.44925382 27.62792826 H 1.85558216 9.85256125 27.98669706 C 3.77995567 10.70828683 28.46556020 H 3.79198108 10.31016730 29.48000629 C 4.84548976 11.48670675 28.00921354 H 5.68917599 11.70034721 28.66468917 C 4.82976414 12.00496205 26.71538950 H 5.64787227 12.63094724 26.36038804 C 4.75053688 11.26999678 23.13591623 C 5.59456323 10.30295890 23.69541206 H 5.64853278 10.18169363 24.77655692 C 6.36649338 9.49018099 22.86520560 H 7.01985002 8.73701312 23.30458898 C 4.85831635 19.69873795 26.23934139 O 4.24671428 19.52483142 27.28171442 H 4.07613615 22.14569966 26.94542518 C 5.85876481 19.01747646 24.05680397 N 6.45139165 19.29847981 23.09049663 O 5.37536315 20.90376984 25.86927985 C 5.15056857 21.97301148 26.80121006 H 5.60514979 21.74471086 27.77397106 H 5.62355782 22.85191180 26.35380167 NAME = C24H30N2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C24H30N2/c1-16-14-22(2,3)25-20-12-11-17(13-18(16)20)24(6)15-23(4,5)26-21-10-8-7-9-19(21)24/h7-14,25-26H,15H2,1-6H3/t24-/m0/s1 # SMILES : CC1=CC(C)(C)Nc2c1cc(cc2)[C@]1(C)CC(C)(C)Nc2c1cccc2 # Smarts: Unknown # Reference code: VITWAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.83745203 35.64751545 29.24202122 C 24.64225307 36.31701907 29.39143425 C 24.21242250 37.19829796 28.37719901 C 23.04598728 37.93801996 28.51861497 C 22.26826250 37.80821929 29.67191392 C 22.68605333 36.92930047 30.67127497 C 23.86118867 36.17973463 30.56465562 C 24.35542218 35.25606720 31.67197258 C 25.11453532 34.08899824 30.98508125 C 26.25587688 34.47762850 30.02422655 C 26.50004040 33.30430456 29.05653173 H 26.28116727 35.74647237 28.33589906 H 24.81689870 37.29727278 27.47285990 H 22.73949605 38.61446061 27.72023649 H 21.35001430 38.38119249 29.79201202 H 22.08403887 36.83791609 31.57463573 H 26.16798359 39.91901223 31.17962482 H 25.52068842 33.40810005 31.74622750 H 24.36653582 33.51469012 30.41589951 H 27.29791977 33.55065224 28.33962441 H 25.58767349 33.06709744 28.49339239 C 26.67985715 35.99506760 34.64855810 C 25.81898562 35.34604941 33.77068204 C 25.26460275 36.00645761 32.66271219 C 25.59359394 37.35271227 32.49171228 C 26.46046816 38.03643935 33.35394316 C 26.78767024 39.45619352 33.19988827 C 26.02620464 40.28878652 32.20637547 C 23.17205882 34.63201929 32.44542059 H 25.59587573 34.29409563 33.95327922 H 25.16993989 37.88889082 31.64498881 H 24.94447334 40.26333142 32.40340992 H 26.35869524 41.33308398 32.23780639 H 22.45479127 34.16844710 31.75451451 H 22.64444690 35.38054378 33.04855400 H 23.52821936 33.85575789 33.13533316 C 27.57527993 34.79843612 30.75605293 H 27.47163636 35.67412985 31.40334300 H 28.36655284 35.00753187 30.02159229 H 27.90026822 33.94791860 31.37178021 N 27.82672993 38.02299079 35.34599040 C 27.02165047 37.34172574 34.45362167 C 27.76779927 39.99037440 33.95688782 C 28.61860886 39.18456677 34.91352259 C 29.91957774 38.74064213 34.19911001 C 28.96057617 40.01251045 36.16070321 H 28.28789707 37.43803080 36.03709604 H 27.09769666 35.45361313 35.49982733 H 28.02736354 41.04601567 33.85148079 H 29.68000194 38.09850010 33.34172973 H 30.47895715 39.61100064 33.82841889 H 30.57334898 38.18150877 34.88616579 H 29.54687785 39.41775706 36.87721043 H 29.56134583 40.89123263 35.89062880 H 28.04400741 40.35153283 36.65844325 NAME = C18H34O4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C18H34O4/c1-9-13(15(19)21-11-17(3,4)5)14(10-2)16(20)22-12-18(6,7)8/h13-14H,9-12H2,1-8H3/t13-,14+ # SMILES : CC[C@H]([C@@H](C(=O)OCC(C)(C)C)CC)C(=O)OCC(C)(C)C # Smarts: Unknown # Reference code: VODFOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.38293584 26.28796632 15.20669237 H 20.72665961 26.69594878 17.39705970 C 23.14527641 26.52625044 16.12329455 C 24.93725686 25.41755141 14.99673665 H 24.69654721 24.35000454 15.12054198 H 24.40695065 25.78493409 14.10760669 C 26.45132719 25.62972102 14.88034029 C 26.91840365 24.84967104 13.63894667 H 28.00285788 24.96012659 13.50216398 H 26.70243262 23.77561838 13.73347512 H 26.42723083 25.21453351 12.72549541 C 27.16449055 25.09206104 16.13292776 H 26.83278093 25.61811250 17.03712299 H 26.96580534 24.01958862 16.27335436 C 21.58949516 26.68244940 18.07823016 C 21.87960321 25.22656857 18.49850497 H 22.15785736 24.66079962 17.59696849 H 22.75778593 25.22220893 19.16173804 C 20.69946707 24.53894614 19.18549374 H 20.93744451 23.49250478 19.41678339 H 19.80538750 24.54487418 18.54604176 H 20.43483072 25.03162963 20.13155794 C 17.62621972 26.89282437 20.73779179 H 18.12932306 26.48890351 21.62837488 H 17.96000463 26.31174418 19.86870593 C 22.79218092 27.33753853 17.36018592 C 22.50206595 28.79341860 16.93991189 H 22.22381336 29.35918718 17.84144888 H 21.62388114 28.79777281 16.27668155 C 23.68219658 29.48104493 16.25291838 H 23.44421219 30.52748422 16.02162619 H 24.57627761 29.47512384 16.89236843 H 23.94683326 28.98836022 15.30685493 C 26.75546434 27.12717992 14.70060521 H 26.25234224 27.53110185 13.81003328 H 26.42170421 27.70826513 15.56969745 H 16.54644381 26.72971808 20.85952457 H 16.12958089 28.79785486 19.39390284 O 19.94142841 27.89458499 19.27848505 O 21.99875042 27.73205175 20.23170888 H 23.65501549 27.32404128 18.04135750 C 21.23640402 27.49374808 19.31511531 C 19.44442569 28.60245309 20.44167106 H 19.68513546 29.66999745 20.31784855 H 19.97473358 28.23508336 21.33080462 C 17.93035465 28.39028483 20.55806796 C 17.46327317 29.17032463 21.79946572 H 16.37881813 29.05986679 21.93624101 H 17.67924328 30.24437838 21.70494869 H 17.95444027 28.80545372 22.71291678 C 17.21719563 28.92795525 19.30548230 H 17.54890980 28.40191306 18.40128331 H 17.41588153 30.00042929 19.16506748 H 27.83523843 27.29027949 14.57884615 H 28.25210484 25.22216070 16.04450078 NAME = C24H38O5:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C24H38O5/c1-20(2,3)29-19(27)23(12-8-7-9-17(23)25)14-11-18(26)24(28)15-16-10-13-22(24,6)21(16,4)5/h16,28H,7-15H2,1-6H3/t16-,22-,23-,24+/m1/s1 # SMILES : O=C1CCCC[C@]1(CCC(=O)[C@@]1(O)C[C@@H]2C([C@@]1(C)CC2)(C)C)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: VOHFUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.13514890 23.15069119 30.77988124 C 27.49848106 23.69423988 29.71100273 H 28.98278574 23.28890262 28.24061047 O 26.69611868 23.17133604 35.29824122 H 25.96596376 23.58163837 35.78854406 O 24.27634741 22.25208317 33.00984178 C 26.13729892 22.05702378 34.56408173 C 27.30820694 21.07554154 34.14478330 C 26.69954931 20.13067101 33.07553906 H 27.49688297 19.52215663 32.63055333 H 26.24164996 20.67691078 32.24294741 C 25.68351012 19.26537046 33.87349671 H 24.65256643 19.42150712 33.53207869 H 25.89884586 18.19326717 33.77804765 C 25.87277671 19.75971164 35.32709326 H 25.51822823 19.05367367 36.09034051 C 25.21793066 21.14811957 35.42494417 H 25.19977493 21.51500189 36.46026645 H 24.19216718 21.15409395 35.03781645 C 28.61372500 21.73709588 33.72676822 H 29.42365616 20.99408408 33.72261148 H 28.89709674 22.54277960 34.41546746 H 28.56127702 22.14523399 32.70905180 C 27.38630911 20.09687680 35.38950115 C 28.29132092 18.87391951 35.16075472 H 29.34870445 19.17113783 35.11967398 H 28.06924865 18.31254292 34.24758256 H 28.18661937 18.17977965 36.00681387 C 27.85043352 20.72818472 36.71140689 H 27.75220728 19.99507467 37.52555408 H 27.30322492 21.63075695 36.99139016 H 28.91293551 21.00387767 36.65033917 C 25.37772244 22.65594586 33.34620510 C 26.07248167 23.78546558 32.61578314 H 27.13915554 23.54285086 32.55981120 O 26.72815912 26.96076909 31.21494423 O 28.42393637 25.44338544 31.42691045 C 25.49147751 24.08436062 31.23431780 H 24.62022092 24.74648848 31.32617226 C 26.49086753 24.73752748 30.24600601 C 28.38565049 24.14928202 28.56614978 H 29.07765050 24.91465044 28.95293092 C 27.55655152 24.74980947 27.41589297 H 28.23092246 25.13425054 26.63714699 H 26.96017268 23.95054843 26.94657318 C 26.62586222 25.85096035 27.92614734 H 27.22013414 26.70449726 28.29209704 H 26.00854227 26.23841733 27.10257214 C 25.71735178 25.34059479 29.04581013 H 25.04576790 24.55984118 28.65346505 H 25.08281388 26.15032679 29.43154342 C 27.21727457 25.87036075 30.99933804 C 29.68208044 27.56225418 31.61038779 H 30.10333002 27.35147845 30.61819945 H 28.82266123 28.23001060 31.49550749 H 30.98907012 25.14724375 31.52540246 H 26.02787477 24.67281708 33.26671169 C 29.29579411 26.26085867 32.31457324 H 30.45177968 28.07877167 32.19956100 C 28.58952685 26.49588511 33.65051431 H 29.27475703 27.01577637 34.33365244 H 28.30798366 25.54176324 34.11470785 H 27.69405285 27.11436873 33.52694606 C 30.50975976 25.35008359 32.49180902 H 30.21382044 24.39308182 32.93879216 H 31.24617046 25.82871376 33.14995953 NAME = C24H25BN4O7:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C24H25BN4O7/c1-34-22-14-12-21(13-15-22)25-35-26(23(16-28(30)31)19-8-4-2-5-9-19)18-27(36-25)24(17-29(32)33)20-10-6-3-7-11-20/h2-15,23-24H,16-18H2,1H3/t23-,24-/m1/s1 # SMILES : COc1ccc(cc1)B1ON(CN(O1)[C@@H](c1ccccc1)CN(=O)=O)[C@@H](c1ccccc1)CN(=O)=O # Smarts: Unknown # Reference code: VOLRET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.58794748 27.08335751 36.29385380 C 19.23180966 27.08827185 36.62766641 C 18.84800620 27.25237269 37.95881529 C 19.81584340 27.41588880 38.94957219 C 17.99479399 31.48700281 38.04730300 C 18.19192703 30.71298683 39.19206059 C 19.38698045 30.80415348 39.90325616 H 18.47686195 26.96706135 35.85112212 H 17.79155058 27.26341341 38.22647182 H 19.51606661 27.55483620 39.98885860 H 17.06134158 31.41186816 37.49002517 H 17.41316448 30.02916829 39.52922497 H 19.54779329 30.18560798 40.78579297 C 18.99967409 32.35404962 37.61599572 H 18.85448555 32.95808863 36.72064120 O 24.28999878 28.52301859 40.29310154 O 23.43245640 30.58545118 41.25943719 O 22.84445189 26.57577042 42.33029834 O 24.52921944 25.46963287 41.48605800 O 22.86389375 32.98614998 43.40905686 N 23.23831757 28.53119023 39.29268262 N 22.26434354 30.43430842 40.40787093 N 23.47562943 26.09237387 41.39452035 C 22.74592598 29.88317150 39.13699939 C 22.20983128 27.56131055 39.72358606 C 22.87200926 26.21008352 40.00171156 C 21.17581358 27.41231404 38.62371950 C 21.55598543 27.24086902 37.28515354 C 21.70077782 31.78618229 40.24749856 C 21.45769937 32.41716002 41.62111688 C 20.40094869 31.67134857 39.47494557 C 25.53556627 29.56673120 42.21841442 C 26.47272186 28.52067741 42.23660039 C 26.73649881 30.58954925 44.07931962 C 25.69402979 30.60045985 43.16617522 B 24.35853074 29.55864754 41.21476544 H 23.56769806 30.49537988 38.72168222 H 21.90918354 29.86340508 38.42965866 H 21.70571876 27.89012913 40.64912477 H 23.67796101 25.98500883 39.29773983 H 22.11732778 25.41453811 39.96956115 H 22.61406290 27.25078805 37.02418445 H 22.39455318 32.45258169 39.70123131 H 21.13181276 31.68927367 42.36896390 H 26.37582975 27.69971279 41.52595046 H 24.98492203 31.42783077 43.19209070 C 27.52474049 28.49022900 43.15057257 C 27.65990170 29.53192068 44.07868379 H 28.22253674 27.65584103 43.13472960 H 30.17061113 28.47539421 44.13052600 O 28.64658463 29.60886836 45.01845723 C 29.60204563 28.55351972 45.07076865 H 26.85678226 31.38859253 44.80998782 H 30.28516485 28.81202065 45.88587029 H 29.12392191 27.58564418 45.28916005 O 23.38099264 33.76392319 41.43371956 N 22.68594956 33.10327377 42.20035257 C 20.19742086 32.44363341 38.32629881 H 20.71650105 33.22104823 41.53330917 H 20.98602861 33.11606153 37.98547197 NAME = C22H29NO2:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H29NO2/c1-15-9-17(3)21-19(11-15)13-23(5)14-20-12-16(2)10-18(4)22(20)25-8-6-7-24-21/h9-12H,6-8,13-14H2,1-5H3 # SMILES : CN1Cc2cc(C)cc(c2OCCCOc2c(C1)cc(C)cc2C)C # Smarts: Unknown # Reference code: VONXAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.19198128 5.45466271 23.99663785 C 13.03365982 6.25506275 23.21654307 C 11.26723647 4.45008015 23.36015639 H 11.61577459 4.98520238 26.01642772 H 13.04343759 6.13126037 22.13099434 H 10.90557990 3.71739995 24.09244009 H 11.76443554 3.90138466 22.54880612 H 10.38483815 4.94251714 22.92380379 H 12.38794185 9.13173750 22.74907900 O 14.74475641 8.29443535 25.74247489 N 14.46235739 9.43258554 22.80259843 C 13.87332878 7.37856143 25.17979018 C 13.06946078 6.56585927 25.99803117 C 13.87692162 7.21328250 23.78244069 C 14.81024718 8.01520922 22.90982795 C 15.52936981 10.16500916 22.12757116 C 13.12190239 6.67199661 27.49878298 C 13.16720441 9.64948803 22.17702700 H 14.85287786 7.53075190 21.90716470 H 15.82477951 7.96490638 23.33311755 H 15.62129161 9.85260233 21.06173918 H 16.47973194 9.87047949 22.60287413 H 12.44398984 7.45198138 27.87774485 H 14.13320904 6.92425366 27.84208243 H 12.82066433 5.72564018 27.96458424 H 13.12868099 9.27981783 21.12726569 H 12.93768161 10.72181123 22.16964112 C 15.55496541 12.35526484 20.93334657 C 15.44345896 13.74116396 20.82051982 C 15.65421933 14.43955890 19.50259223 H 15.76692245 11.76359411 20.03961763 H 15.65032864 13.72788107 18.66754437 H 14.87270773 15.18808724 19.31240056 H 16.61941762 14.96813004 19.48107641 O 14.82441231 11.88891212 24.53201268 C 15.38777974 11.67239355 22.14613333 C 15.13293686 14.46139367 21.97917232 C 14.95754785 13.83434374 23.21298004 C 15.09845543 12.43369546 23.29650324 C 15.84432472 11.12319154 25.19031661 C 15.22102871 10.54545978 26.44942598 C 14.12707517 9.52806900 26.16972495 C 14.61439941 14.62655065 24.44514821 H 15.02474711 15.54725949 21.92431116 H 16.21119194 10.31223323 24.54748205 H 16.69226551 11.78583904 25.43525631 H 14.79274281 11.36683417 27.04389903 H 16.00573936 10.07589806 27.06166586 H 13.46079290 9.89231740 25.37384271 H 13.53113908 9.35292735 27.08052986 H 14.60725996 15.70100389 24.22567449 H 13.62662155 14.34809424 24.83908339 H 15.33320172 14.44327386 25.25571125 NAME = C28H16N4O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C28H16N4O2/c33-27-17-9-1-5-13-21(17)29-25-20-12-4-8-16-24(20)32-26(19-11-3-7-15-23(19)31(25)27)30-22-14-6-2-10-18(22)28(32)34/h1-16H # SMILES : O=c1c2ccccc2nc2n1c1ccccc1c1nc3ccccc3c(=O)n1c1c2cccc1 # Smarts: Unknown # Reference code: VOWFIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.86142548 38.26566472 32.05240833 C 15.83886248 36.97923234 32.62049917 C 16.92761218 36.13140832 32.49300480 C 18.07265181 36.55233236 31.78834740 C 18.08817470 37.84574472 31.21464347 H 17.02539935 39.68432235 30.89936721 H 15.00019017 38.92377045 32.16282548 H 14.95774282 36.64726895 33.16990548 H 16.93427226 35.13505071 32.93288249 C 23.59897181 33.49239024 30.85569960 C 22.39092451 33.11446730 30.26736284 C 21.28791948 33.96162928 30.33574487 H 24.46352408 32.83137624 30.80821044 H 22.30688703 32.15592100 29.75653673 H 20.33666083 33.67552988 29.88919751 N 23.05049562 39.15177276 32.24227161 C 22.81922687 38.01914043 31.65473459 N 22.70593996 36.79857504 32.31511275 N 19.14913044 35.68927876 31.69996252 C 20.19945034 36.09142956 31.05449795 N 20.30320452 37.31981001 30.40717658 C 19.25557485 38.29078842 30.45345304 O 19.37377430 39.36426800 29.88060222 C 22.66490429 37.99686989 30.17796782 C 21.44723937 37.63426631 29.58751454 C 21.30747014 37.62769256 28.20106921 C 22.38662913 37.97640906 27.39284518 C 23.60102334 38.34858609 27.97170617 C 23.73670734 38.36237103 29.35748425 C 21.38267743 35.19695317 30.98419493 C 22.59669302 35.56277955 31.57999704 C 23.69910095 34.71261174 31.51938829 H 20.34476000 37.36492339 27.76552911 H 22.27439328 37.96767144 26.30934655 H 24.44386350 38.63165011 27.34217617 H 24.67550331 38.65959920 29.82274089 H 24.62527749 35.00793550 32.00983766 C 22.77380807 36.69901956 33.73913418 O 22.66523756 35.61558981 34.29490330 C 23.08198747 38.04821920 35.79847302 C 23.32086164 39.26224337 36.42387391 C 23.47998316 40.42965531 35.65578876 C 23.39615378 40.38264528 34.27332237 C 23.15089455 39.15814971 33.62118177 C 22.99730064 37.98572582 34.39846708 H 22.95794625 37.12641612 36.36551294 H 23.38521704 39.31342261 37.51027444 H 23.66722855 41.38151154 36.15310328 H 23.50692851 41.27622289 33.66052905 NAME = C12H8O4S2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H8O4S2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4,13-16H # SMILES : Oc1cc2Sc3cc(O)c(cc3Sc2cc1O)O # Smarts: Unknown # Reference code: VOZSEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.23895258 19.57597782 31.41478679 C 39.00989912 20.06247818 30.39917363 H 37.95421518 18.67983358 31.16138676 H 39.32043301 21.95163917 31.36282517 C 41.13199868 23.32534050 26.88786417 C 40.98251446 23.89022412 25.61432179 H 41.13725005 23.27285947 24.72740053 S 41.10810486 23.43472218 29.65009701 S 41.67493881 21.64747203 27.03879661 C 40.35782946 21.84137310 29.46204526 C 40.60167094 21.06478834 28.31994497 C 40.02155112 19.79414689 28.20915820 C 39.25369912 19.28719880 29.25046227 C 39.54233517 21.34522866 30.48586865 C 40.88941373 24.10757488 28.02637527 H 40.18244139 19.20322043 27.30547880 H 38.88136137 17.58025229 28.42433228 O 40.50471844 25.88662655 24.27875857 O 40.05873441 27.33468408 26.49980781 C 40.64849934 25.23276139 25.48399708 C 40.40758683 26.02116857 26.62434759 H 40.68656368 25.27139308 23.55219372 H 40.03267278 27.54070109 25.54837056 C 40.50419786 25.44615889 27.88787867 H 40.28258608 26.05417622 28.76379693 NAME = C23H33NO2Si(2):GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C23H33NO2Si/c1-22(2)16-26-21(24-22)23(3)19-13-9-8-12-18(19)17(15-20(23)25-4)11-10-14-27(5,6)7/h8-10,12-15,17H,11,16H2,1-7H3/b14-10+/t17-,23-/m1/s1 # SMILES : COC1=C[C@@H](C/C=C/[Si](C)(C)C)c2c([C@@]1(C)C1=NC(CO1)(C)C)cccc2 # Smarts: Unknown # Reference code: VUJHIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 14.63625249 34.04722549 42.80471643 C 14.71240688 35.02068240 44.41633290 C 13.68405697 32.44070602 43.06828908 C 13.75153194 35.07292189 41.48646385 H 15.95069173 36.48724076 37.68683825 H 16.07932077 35.56754108 39.22694143 H 13.69750667 35.24020712 44.77631075 H 15.23404991 35.97876931 44.28535828 H 12.64930087 32.64180294 43.37989484 H 14.15915491 31.82375381 43.84311265 H 13.64725625 31.84833596 42.14331093 H 13.72571798 34.54114043 40.52477364 H 14.26349699 36.03225952 41.32752166 H 12.71374968 35.28650138 41.77936708 H 16.57015527 37.29227610 39.16321406 C 19.74570277 32.11523905 36.35296177 N 20.14207541 33.52276122 36.59308869 C 21.01635052 31.25335257 36.36829479 C 19.01330466 31.99640529 35.01527127 H 20.77508590 30.19522541 36.19156325 H 21.52927727 31.33666123 37.33625289 H 21.71006383 31.58750253 35.58627899 H 18.67411723 30.96472120 34.84293640 H 19.67754257 32.28300296 34.18998668 H 18.13838306 32.65917833 34.99349906 C 20.02544457 35.12272850 38.50807061 C 18.74347166 35.62626689 39.14117461 C 18.52980602 35.72897067 40.45863662 C 19.46959766 35.18903548 41.48868058 C 21.89775651 34.65752940 41.83800909 C 23.16412878 34.29377205 41.39487238 C 23.39448216 34.14941236 40.02499964 C 22.36583161 34.40503903 39.12497641 C 21.09229170 34.79889544 39.56471040 C 20.84443390 34.89460922 40.94117920 C 19.73140610 33.83599325 37.75903272 O 19.01036730 32.91183392 38.47179886 C 18.81882140 31.79969186 37.56305948 C 20.55756822 36.19662775 37.53083195 O 17.83835342 35.95628754 38.16829347 C 18.86791569 33.87848499 42.11676168 C 17.51183355 34.09682194 42.71181393 C 16.35649681 33.66531216 42.17884174 H 17.57656842 36.10292644 40.82548236 H 19.57234494 35.92199561 42.30859328 H 21.71047462 34.75821635 42.90902928 H 23.96564680 34.11730141 42.11218051 H 24.37508517 33.84618668 39.65842326 H 22.54866869 34.29158198 38.05642051 H 19.08171882 30.87579124 38.09395309 H 17.75447438 31.76815555 37.28446177 H 19.79174549 36.45269857 36.79239700 H 21.43890146 35.83526456 36.99318276 H 20.82565559 37.09452142 38.10103655 H 19.56781909 33.51530806 42.88589293 H 18.81938241 33.12293314 41.32020346 H 17.49043839 34.70452394 43.62576120 H 16.43731828 33.07614070 41.25436290 H 15.23147884 34.45520706 45.20231570 NAME = C23H30Cl2Si2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C23H30Cl2Si2/c1-22(2,3)15-23(26(4,5)6)20-16-11-7-9-13-18(16)21(27(23,24)25)19-14-10-8-12-17(19)20/h7-14,20-21H,15H2,1-6H3/t20-,21+,23-/m1/s1 # SMILES : CC(C[C@@]1([C@@H]2c3ccccc3[C@H]([Si]1(Cl)Cl)c1c2cccc1)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: VUMFIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.24480976 25.90905269 25.06467841 C 20.76777251 27.21483259 25.02164313 C 19.89252260 28.30068374 24.99820753 C 18.51291101 28.09522218 25.06369783 C 18.00130494 26.79906266 25.14844018 C 18.86687284 25.70475149 25.14578399 H 20.82620963 23.80094524 24.97212310 H 20.28542562 29.31445198 24.92680161 H 17.83644369 28.94954670 25.04848015 H 16.92471887 26.63920044 25.20365197 H 18.47181665 24.68947741 25.19616632 Cl 20.90572411 24.92796477 28.24225484 C 21.39561844 29.68772557 28.74125401 H 21.24258999 27.64769547 27.46176015 H 20.45999592 29.62256310 28.16799728 Si 22.22253361 25.09957799 26.63971714 Si 24.88783804 26.81482129 26.30932069 C 22.93509309 26.88200078 26.39033643 C 22.28561020 27.31323899 24.98462875 C 25.63435937 25.54148087 25.12335850 C 25.63679782 28.43804037 25.68066060 C 22.25457930 25.08172749 23.92009763 C 22.73157941 26.40396588 23.86012035 C 23.53574354 26.80171194 22.79350389 C 23.91750024 25.87507304 21.82107400 C 23.49747158 24.54722017 21.91915370 C 22.66083264 24.14995130 22.96431940 H 22.58767408 28.34416270 24.76956459 H 25.73883798 25.95612571 24.11475013 H 26.64343582 25.31186775 25.49862724 H 25.09109901 24.59617704 25.04395060 H 26.71151415 28.25550576 25.52977192 H 25.22104627 28.71648236 24.70255583 H 25.53864602 29.29735444 26.35044836 H 23.87763406 27.83579917 22.72924947 H 24.55054955 26.18738498 20.99085714 H 23.80565916 23.82118071 21.16713061 H 22.30527760 23.12053154 23.02317674 H 21.73247414 30.16468065 26.09484225 H 23.49010199 29.93402155 25.98214566 Cl 23.54184160 23.52399769 26.97103157 C 22.33387957 27.73029309 27.57078685 C 25.54933818 26.40723838 28.03069543 C 22.60324130 29.24671669 27.88407278 C 23.86321452 29.44657444 28.74537659 H 22.55166948 27.20295722 28.51118027 H 25.37303526 25.34989239 28.26615880 H 26.63703796 26.57048374 28.03725476 H 25.11649404 27.01061958 28.83478014 H 24.78848736 29.18626642 28.22223981 H 23.81354566 28.83795973 29.65966135 H 21.28716411 29.05467812 29.63373672 C 22.66924897 30.17944006 26.66384701 H 23.94789429 30.49890639 29.05300902 H 22.82554573 31.21502058 26.99993694 H 21.51703558 30.72651981 29.08008302 NAME = C8H13NO2(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H13NO2/c1-3-5(2)8-6(10)4-7(11)9-8/h5,8H,3-4H2,1-2H3,(H,9,11)/t5-,8-/m0/s1 # SMILES : C[C@H]([C@@H]1NC(=O)CC1=O)CC # Smarts: Unknown # Reference code: XUBSAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.30299903 14.62404477 16.87413330 C 15.97655468 15.57677865 18.32558561 H 14.99565469 15.33312270 17.87816914 C 16.16124502 14.69413670 19.58516838 H 15.32707074 14.98077835 20.24805820 C 17.48138997 15.00625620 20.31243070 C 17.64266627 14.29716375 21.65833754 H 17.70917057 13.20676584 21.54751476 C 16.00811938 13.21084001 19.22921896 H 15.07410292 13.02760194 18.68003218 H 15.98707328 12.58317875 20.12849613 H 16.84371396 12.85450883 18.60723574 H 16.79792330 14.51465816 22.32762482 O 15.18626310 17.60526092 19.41951287 C 17.72134454 16.64332573 17.05083593 C 17.08752358 17.75394863 17.88337437 H 17.82265047 18.20714798 18.56364961 H 16.70695720 18.56215730 17.24359456 C 15.97007686 17.08287753 18.65806758 H 17.54369542 16.09308029 20.48253603 H 18.32810572 14.75176335 19.65511825 H 18.55914158 14.62779735 22.16422085 O 18.65141833 16.74420503 16.26683604 NAME = C33H25NO2:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C33H25NO2/c1-2-19-34(32(35)30-20-22-11-3-5-13-24(22)26-15-7-9-17-28(26)30)33(36)31-21-23-12-4-6-14-25(23)27-16-8-10-18-29(27)31/h3-18,20-21H,2,19H2,1H3 # SMILES : CCCN(C(=O)c1cc2ccccc2c2c1cccc2)C(=O)c1cc2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: VUSVIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.32728151 52.87950235 49.89029550 C 53.91664808 51.80666062 50.85241016 C 54.50239487 51.81056420 52.09014471 H 55.21706866 52.59295122 52.35052523 C 54.17887233 50.83780329 53.08007657 C 54.80358920 50.86783452 54.34694207 C 52.79775885 48.99572140 53.85128045 H 52.01752958 48.25476337 53.68889367 C 53.16152195 49.87718562 52.81026627 C 52.54989864 49.84983960 51.49227412 C 51.52751987 48.93535921 51.15645514 H 51.16692408 48.23093077 51.90332597 C 50.96048222 48.91409254 49.89576844 H 50.16485492 48.20408116 49.67157618 C 51.40866742 49.80334544 48.90600798 H 50.96575949 49.78360926 47.91106677 C 52.39902083 50.71853017 49.20339132 H 52.74690606 51.41247657 48.44096826 C 52.97414372 50.77729819 50.49248071 C 53.23184809 54.63137031 51.30116153 C 51.97292622 53.81926547 51.36915464 C 51.25073425 53.66180770 50.21663295 H 51.61012273 54.10195459 49.28521600 C 50.04777592 52.89829197 50.17863978 C 49.32486218 52.75746389 48.97295162 H 49.67535726 53.29157300 48.08863229 C 48.20982846 51.94590434 48.90555811 H 47.66099398 51.83993356 47.97011710 C 47.79021900 51.25052572 50.05375606 C 48.47940020 51.38335687 51.24682762 H 48.12572792 50.83309749 52.11647543 C 49.61775155 52.21179237 51.35090582 C 50.36270254 52.39175310 52.58559410 C 50.00271610 51.73613757 53.78346307 H 49.14961950 51.06071315 53.79347643 C 52.20099609 53.44460006 53.82162407 H 53.05487699 54.11885877 53.83385882 C 51.50620871 53.24714122 52.60734563 C 55.13309824 55.21099533 49.83677352 H 55.27683962 54.99265986 48.77076086 C 56.47244767 55.18862776 50.57755314 H 56.28608425 55.37419077 51.64567133 H 56.91015270 54.18164603 50.49389758 N 54.18594684 54.21042182 50.35244547 O 54.86608720 52.63989970 48.81868820 H 55.57761052 51.61456904 54.52976484 C 54.43084190 49.98637258 55.34217680 H 54.91491068 50.01990166 56.31789823 C 53.41498148 49.04717800 55.08919433 H 53.11110905 48.35213885 55.87186671 C 50.71423083 51.92398296 54.95384793 H 50.41801361 51.39429446 55.85888383 C 51.81431281 52.79605797 54.97774778 H 52.37183459 52.94883086 55.90096920 H 54.65478765 56.19169162 49.94236182 H 57.04374645 57.24499202 50.11803064 O 53.39015321 55.66588488 51.93667839 C 57.44757520 56.22689205 50.02373311 H 58.40376235 56.19909023 50.56198489 H 57.66014720 56.04921512 48.95985587 NAME = C20H22O8:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H22O8/c1-17-4-5-19(23)15(21)26-10(9-3-6-25-8-9)7-18(19,2)13(17)11-12-14(27-12)20(17,24)16(22)28-11/h3,6,8,10-14,23-24H,4-5,7H2,1-2H3/t10-,11+,12-,13+,14-,17+,18-,19+,20-/m0/s1 # SMILES : O=C1O[C@@H](C[C@@]2([C@@]1(O)CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 # Smarts: Unknown # Reference code: VUXRUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.06861300 25.40609000 21.31235154 C 26.45764735 24.36453877 22.08966918 C 26.28097079 24.87547107 23.34097466 H 25.86744975 24.47572835 24.25837169 H 26.18087626 23.36798224 21.76322684 H 26.52194848 25.36022826 19.26119571 C 27.20541779 26.47217505 22.15652140 O 26.73433910 26.16032645 23.40129555 C 30.99588058 24.34746526 16.86124789 C 29.51992967 22.32053778 16.63443092 O 32.30921160 21.95629187 15.80606014 H 30.93116119 24.30748861 15.76585843 H 29.82455522 22.13611818 15.59658175 H 28.65178339 22.99234376 16.60799476 H 33.20664149 22.34762902 15.73983105 C 31.65084938 22.29989242 19.67324527 C 31.62253345 20.81876496 19.26486755 C 31.77542286 20.68032914 17.81911153 C 31.98063618 22.04378997 17.17076224 C 30.68981016 22.93905590 17.41966858 C 30.08913744 25.44282773 17.40069262 C 30.24823792 25.53161271 18.94039348 C 29.79561104 24.21914636 19.63396372 C 30.41701316 22.92662406 18.97959683 C 28.26250735 24.11965670 19.43909545 C 33.13175492 22.71755542 17.92884898 C 30.13194024 24.30091494 21.13189439 O 34.14583500 23.09699122 17.38610299 O 32.89109224 22.90156956 19.24202797 O 32.82378151 20.26259760 18.73226059 H 27.88794543 23.25887474 20.01093130 H 28.03824113 23.90450190 18.38835813 H 29.63758500 22.16073779 19.13859849 H 31.64646899 22.42220668 20.75789237 H 31.00093388 20.14812697 19.86378512 H 31.32201339 19.88437566 17.22752042 H 32.02659282 24.64097161 17.09866760 H 29.03744214 25.28788414 17.12005625 H 29.63079628 25.15505304 21.60222547 H 31.20720451 24.43186263 21.28736104 H 29.79004560 23.40293871 21.66581303 H 29.18524753 21.37035896 17.07228788 C 29.41677594 26.73708888 19.40162362 O 28.07607161 26.62382388 19.52050852 O 29.93729068 27.82539996 19.55060241 O 31.60451773 25.80100362 19.25591931 H 27.60616358 27.46928745 22.02967818 H 30.38556929 26.41115405 16.97400144 H 31.64739823 26.77055307 19.38381094 NAME = C10H16NO2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H16NO2/c1-10(2)7-8-5-3-4-6-9(8)11(12)13-10/h7,11H,3-6H2,1-2H3 # SMILES : [O-][N+]1OC(C)(C)C=C2[C]1CCCC2 # Smarts: Unknown # Reference code: ANAXOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.17925313 21.86472797 14.74453528 H 21.25871991 21.86039171 14.54179804 C 19.39829274 21.17398382 13.62083141 H 19.76633676 20.14283943 13.48874328 C 17.90502712 21.15561633 13.95273841 H 17.32654890 20.71183573 13.13044888 C 17.61725118 20.38023525 15.24430534 H 17.66633995 19.29410305 15.04368519 H 16.59635415 20.56619281 15.60445978 O 19.11754444 20.76963350 18.66521160 O 17.12379526 19.97495697 17.96245165 N 18.20394725 20.42700812 17.57728498 C 18.59119291 20.70940742 16.34059107 C 20.51860557 20.47573474 18.36087102 C 20.86449781 21.13331253 17.05152558 H 21.87709152 21.50844518 16.89707727 C 21.26201732 21.11055302 19.53488759 H 20.93565251 20.66327562 20.48191747 H 22.34169620 20.94358627 19.42462112 H 21.07569135 22.19048476 19.57004995 C 20.73621405 18.95642609 18.31304614 H 20.15484930 18.50095588 17.50116901 H 21.79632178 18.73315380 18.13277735 H 20.43322472 18.49739228 19.26355269 H 19.86989506 22.92399832 14.78161795 H 19.57428688 21.69667494 12.66987604 H 17.54975820 22.19328692 14.06128867 NAME = C29H18F6O2S2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C29H18F6O2S2/c1-15-21(11-23(38-15)19-7-3-5-17(9-19)13-36)25-26(28(32,33)29(34,35)27(25,30)31)22-12-24(39-16(22)2)20-8-4-6-18(10-20)14-37/h3-14H,1-2H3 # SMILES : O=Cc1cccc(c1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2cccc(c2)C=O)C(C(C1(F)F)(F)F)(F)F # Smarts: Unknown # Reference code: WABMUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.01782250 23.40352396 22.41927203 H 29.53645537 24.31003442 22.38609955 F 24.85134401 25.92259093 21.54167470 F 23.13329334 25.81385841 24.20879812 C 26.56481787 25.83356733 23.23588646 C 25.13367973 26.14598159 22.86467109 C 24.27018842 25.22202115 23.78055740 C 25.24644745 24.85364816 24.94130490 C 26.62420218 25.06248668 24.35884758 C 28.82153431 23.81476785 24.36070766 C 27.78823545 24.47737304 25.01770026 C 27.96762870 24.50287477 26.43456109 H 27.27443601 24.99907981 27.10972383 C 29.12901532 23.90155717 26.86180652 C 28.99373826 23.50903355 22.90938715 H 29.55077882 22.57560331 22.76202700 C 29.64418565 23.76468255 28.22355325 C 28.76527587 23.75893160 29.32350724 H 27.69126542 23.82330998 29.15039823 C 29.24496512 23.64599560 30.62931732 H 28.53911224 23.64370991 31.45967452 C 30.60861806 23.51974884 30.87205662 H 31.00570247 23.42336766 31.88198595 C 31.49965546 23.51152722 29.78852525 C 31.01812006 23.63719431 28.48245654 H 31.73358664 23.65280637 27.65660773 F 23.93457148 24.08986491 23.10196634 F 25.02217220 25.69397931 26.01563436 F 25.03362226 23.58539926 25.39151421 S 29.99107027 23.25917153 25.49595950 C 27.66862476 26.42941632 22.48385332 C 27.78681224 26.36373659 21.06271195 C 28.91221722 26.98307552 20.56772211 C 29.36624933 27.08544749 19.18119899 C 28.43486685 27.02296647 18.12147763 H 27.37281495 26.93211093 18.34804948 C 28.84826976 27.10192062 16.79484678 H 28.10838550 27.05306833 15.99643335 C 30.20027608 27.26058712 16.49194801 H 30.53545694 27.33062418 15.45571316 C 31.13761721 27.33540926 17.52976422 C 30.72040081 27.24394929 18.86272375 H 31.48269872 27.28304472 19.64233150 S 29.81512058 27.69052984 21.87254094 C 28.71164654 27.13900886 23.07345460 C 28.93923494 27.48254632 24.50892654 H 27.98387764 27.56258730 25.04233098 H 29.46686122 28.43869242 24.61189593 H 29.53594801 26.71292732 25.02091307 F 24.83522395 27.46400103 23.10615032 C 32.95964518 23.38168979 30.00289202 H 33.56494823 23.39285279 29.06031275 O 33.49931254 23.26961522 31.08800294 C 32.57309996 27.49869011 17.20321061 H 32.79032290 27.56270014 16.10664000 O 33.47284477 27.56206778 18.02108537 NAME = C18H24N4O2P2S2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H24N4O2P2S2/c27-25(23-17-9-3-1-4-10-17)19-13-7-15-21(19)26(28,22-16-8-14-20(22)25)24-18-11-5-2-6-12-18/h1-6,9-12,25-26H,7-8,13-16H2 # SMILES : [S][P@]1(Oc2ccccc2)N2CCCN2[P@](N2N1CCC2)([S])Oc1ccccc1 # Smarts: Unknown # Reference code: WABRUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.82614559 46.35659069 48.32125104 C 37.86124731 44.96187859 48.36947188 C 39.09066966 44.29950366 48.40062919 C 40.28227910 45.02469059 48.39109304 H 36.86999981 46.87887259 48.29106248 H 36.93280411 44.39174376 48.37841988 H 39.12625458 43.21065090 48.43468444 H 41.25146238 44.53119946 48.43635887 N 42.31957544 45.74106036 50.82383070 N 41.74046211 47.05681018 50.85468173 C 41.47883146 46.12373844 53.02028045 C 41.64642842 45.04712140 51.92631783 H 40.55356408 45.97817913 53.58934028 H 42.32160520 46.09162340 53.72011107 H 40.67249431 44.69700146 51.55441305 P 41.95906842 48.05209030 49.53357648 S 41.22946414 49.81978321 49.73601390 O 41.44081271 47.11363807 48.29329905 C 39.01035205 47.09585065 48.30531655 H 38.99995954 48.18365638 48.26642676 H 43.72917221 49.58512748 47.90243232 C 41.47924066 47.46762734 52.25337443 H 42.25786719 48.14260046 52.63417435 H 40.51491150 47.98559372 52.28852231 C 44.49275934 46.30037265 47.88662557 H 43.71413280 45.62539953 47.50582566 H 45.45708850 45.78240627 47.85147769 P 44.01293158 45.71590970 50.60642353 S 44.74253585 43.94821679 50.40398611 O 44.53118729 46.65436192 51.84670095 C 46.96164794 46.67214935 51.83468345 H 46.97204045 45.58434362 51.87357324 H 42.24282779 44.18287252 52.23756769 N 43.65242456 48.02693963 49.31616930 N 44.23153789 46.71118982 49.28531828 C 44.49316854 47.64426156 47.11971956 C 44.32557158 48.72087859 48.21368217 H 45.41843591 47.78982086 46.55065972 H 43.65039480 47.67637660 46.41988893 H 45.29950569 49.07099854 48.58558695 C 45.74493039 47.35097037 51.79282319 C 48.14585440 47.41140931 51.81874896 C 48.11075269 48.80612141 51.77052812 C 46.88133033 49.46849634 51.73937081 C 45.68972090 48.74330941 51.74890697 H 49.10200019 46.88912741 51.84893751 H 49.03919588 49.37625625 51.76158012 H 46.84574542 50.55734910 51.70531557 H 44.72053761 49.23680054 51.70364114 NAME = C9H16O3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7(8)9(11)12/h7-8,10H,1-6H2,(H,11,12)/t7-,8-/m0/s1 # SMILES : OC(=O)[C@H]1CCCCCC[C@@H]1O # Smarts: Unknown # Reference code: XUDWEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.10398442 14.83070942 18.35350010 O 32.91649225 14.45953089 17.05446630 C 32.44789935 14.73564628 18.13904957 O 32.88905959 12.68788041 19.88547293 H 33.78069208 12.48647367 19.55634489 C 33.24950910 15.05212449 19.38972443 H 34.29879974 14.92183988 19.08297264 C 32.91337685 13.99893918 20.47502455 H 31.86972561 14.16695086 20.78473264 C 33.79512075 13.98520630 21.73350731 H 34.84300228 13.79539349 21.44290308 H 33.47410509 13.09191858 22.28713491 C 33.70989749 15.21656386 22.65888573 H 32.73623364 15.70843214 22.52018504 H 33.70491402 14.86984194 23.70226245 C 34.85226937 16.24204740 22.52182458 H 34.56825437 17.15893566 23.06367738 H 35.73265784 15.84466734 23.05250490 C 35.30592755 16.60994219 21.10434717 H 35.69131445 15.70858568 20.60053652 H 36.17994977 17.27360824 21.19345090 C 34.28805507 17.30445106 20.19293820 C 33.01359342 16.52515034 19.82419433 H 32.52249071 17.06636284 19.00338208 H 32.28826430 16.54337935 20.64851774 H 34.80737672 17.57125275 19.25856299 H 33.98317900 18.26070582 20.64852421 NAME = C24H20O7:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C24H20O7/c1-10(25)16-17-13(24(4,5)31-22(17)28)8-12-19(27)18-14(26)9-15-11(20(18)29-21(12)16)6-7-23(2,3)30-15/h6-9,26H,1-5H3 # SMILES : O=C1OC(c2c1c(C(=O)C)c1oc3c4C=CC(Oc4cc(c3c(=O)c1c2)O)(C)C)(C)C # Smarts: Unknown # Reference code: WAFTEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 71.42834853 74.32537637 86.10017650 C 71.37377725 74.20084620 84.73582523 O 72.06519361 73.42004640 84.12244870 H 70.03189742 74.20543711 88.37552600 H 68.95268333 73.87827178 86.99316834 O 69.69323658 73.76915965 81.23868837 C 66.34110726 78.74593551 79.55647209 C 67.90250789 77.01191352 78.76470547 C 67.40441120 77.13268128 77.52403004 C 66.16969741 77.94992610 77.24844254 O 65.97997416 78.99101568 78.28025663 C 66.28768224 78.73417008 75.94401249 H 65.40256403 79.36582560 75.79750379 H 67.17892633 79.37297885 75.95800462 H 66.36592686 78.04354035 75.09449827 C 64.91705935 77.06269002 77.26622474 H 64.81628718 76.55935934 78.23612114 H 64.99067322 76.28988335 76.48963835 H 67.84874762 76.60654295 76.67913798 H 68.76355381 76.37710882 78.96748835 O 68.58632494 76.63718161 81.47638577 C 67.64801505 77.59548400 81.20024190 C 67.08811409 78.38220032 82.22784755 C 67.46030199 78.18629275 83.60072906 O 66.97777390 78.86805416 84.54154656 C 68.45663944 77.13197439 83.85068944 C 68.97796395 76.40386600 82.76183055 C 69.94758489 75.40142554 82.92995254 C 70.36810576 75.17134508 84.23716316 C 69.84849480 75.86743153 85.33202548 C 68.89494736 76.85198109 85.15484267 H 68.46583351 77.42785104 85.97446223 C 70.49815966 75.35209155 86.59588195 C 71.32877183 76.41785239 87.31107147 H 70.67602865 77.21447219 87.69092516 H 71.86706015 75.97393682 88.15755358 H 72.05710787 76.86489709 86.62385936 C 69.50341747 74.66068342 87.52883458 H 68.78059184 75.38933540 87.91813432 C 70.43051585 74.60351577 81.72673128 C 71.79407258 74.93994344 81.19184375 H 72.00144000 74.35060823 80.29303217 H 72.54857292 74.72425479 81.96163371 H 71.85148514 76.01545728 80.96638236 C 66.13655889 79.39008038 81.86830858 C 65.77659315 79.56676950 80.53525559 C 67.30007942 77.74557024 79.85837109 O 65.59094914 80.15038054 82.82131355 H 66.00179595 79.82463723 83.69253446 H 65.04993540 80.32675728 80.25760845 NAME = C11H11NOS:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H11NOS/c13-11(9-6-7-14-8-9)12-10-4-2-1-3-5-10/h1-6H,7-8H2,(H,12,13) # SMILES : O=C(C1=CCSC1)Nc1ccccc1 # Smarts: Unknown # Reference code: ANTHOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 50.22620852 37.81191609 45.35085380 C 50.73630760 37.92774883 47.11090761 H 49.99712457 37.39865118 47.73361848 H 50.81568625 39.94739064 44.31784241 C 50.80392586 39.39995920 47.43476659 C 50.49824131 40.23255539 46.42948415 C 50.12893438 39.63164388 45.11841612 C 51.18264431 39.94557199 48.77809694 O 51.22945594 41.15092291 49.01031416 N 51.46882434 38.97020360 49.71459662 C 51.85131205 39.10449386 51.05985336 C 52.01347057 40.34337166 51.70118813 C 52.39568299 40.37174390 53.04229126 C 52.61998759 39.19578478 53.75876880 C 52.45790245 37.96557639 53.11730834 C 52.07723855 37.91879305 51.78068562 H 51.39265731 38.01058919 49.39446717 H 51.83904659 41.25843263 51.14436610 H 52.91784390 39.23515015 54.80582745 H 51.95151997 36.95410367 51.28413539 H 51.71139355 37.42989233 47.23533741 H 50.51949913 41.31427006 46.56735720 H 52.51883183 41.33786768 53.53191003 H 52.62801360 37.03554633 53.65931871 NAME = C19H26N2O3S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C19H26N2O3S/c1-13-9-11-14(12-10-13)25(22,23)21-20-19-16-6-3-2-5-15(16)17-7-4-8-18(19)24-17/h9-12,15-18,21H,2-8H2,1H3/b20-19-/t15-,16-,17-,18+/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N/N=C/1\[C@H]2CCC[C@H](O2)[C@@H]2[C@@H]1CCCC2 # Smarts: Unknown # Reference code: WAGYIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.34395552 49.79159384 37.28364584 C 38.97009320 49.97350763 37.50131503 C 38.44959155 51.27351762 37.42026798 C 38.07238318 48.79904200 37.78170896 H 40.76794941 48.78786129 37.34084557 H 37.38249079 51.43567974 37.57948358 H 37.19009471 49.09482458 38.36294563 H 37.71070020 48.35274081 36.84277275 H 38.60026476 48.01071320 38.33320637 S 41.70693104 53.54612955 36.65224607 O 40.91483267 54.69174602 36.25321433 C 40.63372719 52.15142253 36.92280314 C 39.27019287 52.36275770 37.13652231 H 41.51645405 54.53868213 38.67450057 H 38.86203509 53.37017725 37.06648744 C 41.00214997 52.87878094 42.68362674 C 41.02756133 53.98319284 41.61765108 H 41.00749765 51.89120418 42.20137953 H 40.05890275 52.93048808 43.24613504 H 40.30739681 53.76330813 40.81389347 H 40.73248765 54.94410728 42.06687719 C 44.35782739 50.88100034 40.04677089 H 43.80765144 50.58729888 39.14372843 H 45.24209789 51.43959716 39.69945331 H 45.45504653 49.01783721 40.24109732 H 42.24379066 50.72481207 36.82061726 C 43.49060985 51.80438275 40.90930044 C 44.78668575 49.64573684 40.84836104 C 45.47067309 50.01449715 42.17188416 C 44.61722899 50.97918010 43.00625042 H 42.61951754 51.20190163 41.23435399 H 43.89616892 49.02914389 41.06174868 H 46.44191396 50.49147318 41.95830004 H 45.69284763 49.10581441 42.75077037 H 43.69913457 50.46325346 43.33672984 H 45.15647356 51.27384310 43.92035924 O 42.85830234 53.09892122 35.90928570 N 42.23487715 53.97108353 38.21335523 N 42.82305928 52.94099967 38.90787803 C 42.91412383 53.00376978 40.18900456 H 42.46444927 55.08827741 40.41837581 O 43.37126508 54.46139685 42.08851586 C 42.44084631 54.17729073 41.03446790 C 44.24710028 52.22010530 42.18810313 C 43.52820861 53.33063486 42.97018306 C 42.18746093 53.01209231 43.65474416 H 45.18997039 52.69248809 41.85626863 H 44.22344065 53.69174272 43.74320265 H 42.28394599 52.10805184 44.27343435 H 41.98546232 53.84335561 44.34750028 NAME = C12H15BrN2O2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H15BrN2O2S/c1-15-9-5-8-11(13)12(15)14-18(16,17)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3/b14-12+/t11-/m1/s1 # SMILES : CN1CCC[C@H](/C/1=N\S(=O)(=O)c1ccccc1)Br # Smarts: Unknown # Reference code: FEPNOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.94423939 36.23447106 33.47260993 C 31.19007267 35.75951499 33.06553751 C 31.54989962 34.43171661 33.31102901 C 30.66076706 33.57274219 33.95991838 C 29.41182871 34.03855454 34.37256762 O 26.60163146 34.80691714 34.83287423 O 27.05168508 37.00555864 33.71058391 S 27.46323889 35.97181038 34.64255268 H 29.63920358 37.26097153 33.27547050 H 28.69786418 33.38156648 34.86655784 H 30.93657503 32.53389478 34.14044230 H 31.87963049 36.42631802 32.54808582 C 27.16693490 36.85459498 37.11261247 C 25.75313399 36.33675103 37.27580728 C 25.37041315 36.02705556 38.71174902 C 25.71604246 37.19662123 39.62350689 C 27.19950185 37.51696467 39.52196682 C 29.05558212 38.08521550 37.99768667 N 27.70319130 37.56439947 38.14403009 N 27.91852191 36.68025498 36.05625179 Br 24.52965301 37.71319612 36.50528348 H 25.61422826 35.48402076 36.60756842 H 29.81478422 37.30908981 38.18841896 H 29.19742001 38.44992676 36.97644941 H 29.19363157 38.90349182 38.71415363 H 25.47466912 36.96998729 40.67051718 H 27.78971400 36.76666899 40.08290193 H 25.93496029 35.12674495 39.01407076 H 25.11970778 38.07254654 39.33163581 H 27.41267383 38.49278810 39.98071154 H 24.30564698 35.76782585 38.76428106 H 32.52352060 34.06368625 32.98747722 NAME = C28H27N3O2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C28H27N3O2/c29-26-18-30-16-15-27(26)31-28(32)25(20-33-19-22-7-3-1-4-8-22)17-21-11-13-24(14-12-21)23-9-5-2-6-10-23/h1-16,18,25H,17,19-20,29H2,(H,30,31,32)/t25-/m1/s1 # SMILES : O=C([C@H](Cc1ccc(cc1)c1ccccc1)COCc1ccccc1)Nc1ccncc1N # Smarts: Unknown # Reference code: WALXAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 44.24038983 38.02868828 39.05309318 C 47.65045948 37.64518175 36.72981473 C 46.10389149 37.01903880 41.33246719 C 46.67370513 37.22198340 42.75095506 C 45.63707863 36.76732296 43.80238613 N 46.46502522 37.84876692 36.13286783 C 45.39309579 37.90489481 36.91887585 C 45.39502199 37.79780109 38.32789590 C 46.65343888 37.56949303 38.93184989 C 47.77894709 37.49535766 38.10467058 C 46.18439778 36.78668300 45.20583711 C 46.45389935 37.89156109 47.35827822 C 45.92175078 37.85671604 46.07136607 H 44.16448566 37.45496684 39.90093889 H 43.39484123 38.02478558 38.49023480 H 44.75718752 37.41912168 43.72981195 H 45.30007375 35.75804311 43.53441936 H 44.43322966 38.07924113 36.41965384 H 46.24982282 38.74954567 47.99952972 H 45.29829039 38.68114011 45.72119600 H 48.52567289 37.59456271 36.07994007 O 46.06391175 39.53875014 42.81412311 C 46.45757254 40.90009729 42.59433246 H 45.51933617 41.46925946 42.63873611 H 47.10771499 41.25085601 43.41692458 N 46.87166096 37.54511049 40.32843243 C 47.16202016 38.65229715 42.98617664 C 46.99844083 35.74853084 45.68025762 C 47.53377315 35.78010660 46.96470882 C 47.27412075 36.85497007 47.83203756 H 47.74591177 37.97556029 40.61325986 H 47.56106932 36.56843991 42.83618815 H 47.98338610 38.91157970 42.29296699 H 47.57563441 38.74299397 44.00769649 H 48.76139989 37.33098044 38.54987430 H 47.20231317 34.88955998 45.03746197 H 48.13714719 34.94226320 47.31518973 C 47.84181381 36.89006350 49.19812067 C 49.15389595 36.45168174 49.44666908 C 49.69006074 36.48570114 50.73273025 C 48.92628796 36.95921454 51.80118154 C 47.62103798 37.39764548 51.57034415 C 47.08534141 37.36321195 50.28407494 H 49.76831554 36.10396347 48.61575023 H 50.71337014 36.14889254 50.89992875 H 49.34511038 36.98571185 52.80694597 H 47.01195933 37.75959962 52.39891769 H 46.05579472 37.68244870 50.12032843 C 47.14559108 41.09752083 41.26295495 C 46.45245239 40.83726413 40.07149687 C 47.09170846 40.96059647 38.83951525 C 48.43291535 41.34931945 38.78046698 C 49.13052741 41.61564331 39.95878399 C 48.48779728 41.48747857 41.19321112 H 45.41550423 40.50127509 40.11263151 H 46.54839713 40.73710638 37.92168971 H 48.93166242 41.43843033 37.81554449 H 50.17719978 41.91795489 39.91949759 H 49.03548764 41.69029753 42.11579483 NAME = C22H27FO:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H27FO/c1-21(2,3)18-13-16(14-19(20(18)24)22(4,5)6)8-7-15-9-11-17(23)12-10-15/h7-14,24H,1-6H3/b8-7+ # SMILES : Fc1ccc(cc1)/C=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C # Smarts: Unknown # Reference code: WANJAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.64604897 34.06872771 30.42372463 C 39.86437992 33.06433663 31.35717541 C 40.72421166 33.32410281 32.42186292 C 41.37116599 34.56702251 32.57318035 C 41.11494513 35.55400829 31.59791746 C 40.26022454 35.31380106 30.52837803 C 42.25783782 34.76375662 33.71407204 C 42.96994260 35.87404286 34.01522991 H 39.36760684 32.10186917 31.24583755 H 40.90359841 32.54258114 33.16165543 H 41.59019805 36.53146498 31.67319513 H 40.06293557 36.07660004 29.77663770 H 42.33184036 33.89679712 34.37689137 H 42.89721819 36.73806587 33.34788142 O 46.44570918 36.89161563 38.32968143 C 43.85625570 36.07939112 35.15265037 C 45.58876040 36.59304108 37.29836053 C 44.94316534 35.33020513 37.21990761 C 44.09023690 35.11172457 36.14057640 C 45.16192690 34.22586122 38.27951040 C 44.68436116 34.69929086 39.67691259 C 44.34665860 32.95740109 37.96044050 C 46.64696997 33.78036332 38.31450095 H 46.49728458 36.12473623 38.91932405 H 43.58349862 34.15440190 36.05848710 H 45.21172747 35.57799652 40.07425878 H 43.62021728 34.96637099 39.64004841 H 44.80980500 33.89137897 40.41120535 H 43.26637373 33.15366821 37.94606376 H 44.63255656 32.51437100 36.99723061 H 44.53478582 32.20508296 38.73821690 H 47.36239892 34.57047502 38.58289278 H 46.77906558 32.96817700 39.04288938 H 46.95136722 33.40818867 37.32762968 H 44.33706311 38.05999247 34.51406300 H 45.98701958 39.46848836 34.27029764 C 44.51937814 37.30924061 35.28045674 C 45.38797465 37.60522751 36.32993581 C 46.08887233 38.97573286 36.41759962 C 45.69820883 39.89162470 35.24243939 C 45.67652323 39.70578390 37.71762393 H 44.62072775 40.10634090 35.22163834 H 46.22148546 40.85120925 35.35052252 H 44.58716433 39.84618232 37.75003953 H 45.97782769 39.15501167 38.61389961 H 46.14580970 40.69959815 37.75246424 C 47.62443016 38.79641423 36.36156598 H 47.91841595 38.29298882 35.43011924 H 48.11600717 39.77978158 36.38307402 H 48.00247045 38.20799955 37.20318826 NAME = C31H30OPS:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C31H30OPS/c1-21-18-22(2)30(23(3)19-21)33(34)20-29(24-14-16-26(32-4)17-15-24)27-12-8-9-13-28(27)31(33)25-10-6-5-7-11-25/h5-20,31,33H,1-4H3/t31-/m0/s1 # SMILES : COc1ccc(cc1)C1=C[P@@]([S])([C@H](c2c1cccc2)c1ccccc1)c1c(C)cc(cc1C)C # Smarts: Unknown # Reference code: WARTAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.46218304 30.56676274 29.23548807 H 32.59715550 30.15311568 28.71719061 C 33.36902195 30.93233739 30.57855860 H 32.42877028 30.80789010 31.11619255 H 32.55593925 30.54309753 36.39286081 C 32.02100409 28.79052078 38.16150550 H 31.36022202 28.73424806 37.28216342 H 32.02019631 29.81936019 38.55494714 H 35.69716000 27.69939374 37.18643556 P 38.17400350 30.84950527 31.71360715 S 38.60676081 29.47821523 30.38408700 C 37.23413558 30.16636427 33.08662455 H 37.21772803 29.07886741 33.14449054 C 36.47679665 30.93317266 33.90773319 C 36.49055522 32.40792051 33.76656690 C 36.70564568 33.01203985 32.50449860 C 36.92740710 32.19542943 31.25202442 H 37.43438554 32.83313654 30.52212455 C 39.62070138 31.82949378 32.31465815 C 40.20075074 32.78815395 31.44442922 C 41.23142776 33.60436149 31.91912444 H 41.66761066 34.33603656 31.23505749 C 41.73444226 33.49722651 33.21494387 C 41.21623732 32.48355795 34.02022969 H 41.64044679 32.32446032 35.01406983 C 40.18476937 31.63644833 33.60058817 C 39.81913947 32.95930208 29.99186253 H 40.71394642 33.21027743 29.40800303 H 39.39007333 32.04691066 29.56053180 H 39.10874361 33.78818084 29.84850316 C 42.80756449 34.42374462 33.71758048 H 42.36360906 35.30960620 34.19735878 H 43.44695964 34.78185818 32.90061751 C 39.79501987 30.53454553 34.55594429 H 39.56267126 29.59629904 34.03855481 H 33.97057375 31.64524039 34.72786405 C 36.59393818 35.21037623 33.54553709 H 36.63508869 36.29522125 33.45013876 C 36.74548837 34.40576132 32.41693277 H 36.90482285 34.86575070 31.44070531 C 35.69512955 31.63376867 30.57589396 C 35.77522351 31.27191140 29.22206228 H 36.71740018 31.39637592 28.68893671 C 34.67032760 30.74238422 28.55873794 H 34.75531371 30.46448710 27.50819360 C 34.47579769 31.46210018 31.24173470 H 34.38305401 31.75619613 32.28530014 H 43.44567411 33.93477430 34.46478723 H 38.92005796 30.80222770 35.16349768 H 40.62832919 30.33998902 35.24279507 C 35.65100529 30.30869241 34.96248143 C 36.11474362 29.18556880 35.67462754 H 37.12031194 28.81029337 35.48487667 C 35.32875471 28.55971310 36.62910604 C 34.03653150 29.03511172 36.90080603 C 33.55458629 30.15381520 36.20754795 C 34.36346357 30.77912155 35.26009586 C 36.34605042 33.23003736 34.89565115 H 36.20353341 32.76523305 35.87056383 C 36.40152107 34.61763564 34.79275048 H 36.29743937 35.23315279 35.68597503 O 33.34064892 28.35002717 37.85231932 NAME = C22H24N2O4S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C22H24N2O4S/c1-16(2)21(22(26)28-15-18-11-7-4-8-12-18)24-19(25)13-20(24)29(27)23-14-17-9-5-3-6-10-17/h3-12,20,23H,13-15H2,1-2H3/t20-,29+/m1/s1 # SMILES : O=[S@@]([C@@H]1CC(=O)N1C(=C(C)C)C(=O)OCc1ccccc1)NCc1ccccc1 # Smarts: Unknown # Reference code: WASNUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.42849776 26.59951632 15.34707897 N 25.78373274 26.04732625 17.50752839 C 26.73430745 26.66534756 16.68836015 C 25.74241504 24.81200040 18.19148845 C 25.90203473 23.64440694 17.50676439 C 25.97163928 23.63510118 16.00943568 H 27.01694457 23.72065868 15.67280319 H 25.41775637 24.46762314 15.56015193 H 25.57728166 22.68711229 15.62000524 C 26.05684608 22.30736339 18.16315121 H 25.13766710 21.71702979 18.01862486 H 26.24572506 22.36367734 19.23675350 O 25.14012844 23.99710706 20.38491627 O 25.87176751 26.14120160 20.11696858 C 25.55345320 24.88838300 19.66485826 C 25.57628919 26.43226442 21.50856691 H 25.36841019 25.48508407 22.02349634 H 26.48845772 26.88024800 21.92036102 N 22.37671294 28.13556094 17.26282182 H 21.39185646 27.87791074 17.29806657 C 24.88403583 27.20477940 17.52147905 H 24.70932673 27.64904020 18.50729405 C 25.86171608 27.92585976 16.56904437 H 26.30505260 28.84410917 16.96704498 H 25.47109703 28.08724995 15.55699713 C 22.59150245 29.37819543 16.49832451 H 22.85748255 29.15058186 15.45238858 H 21.62149252 29.89744691 16.46485835 C 23.63353332 30.29294693 17.10532601 C 23.84131928 30.34555162 18.48803196 H 23.25455418 29.70135683 19.14189817 C 24.81170066 31.19117846 19.02482054 C 25.57936182 32.00379204 18.18790042 H 26.34216386 32.65937701 18.60768872 C 25.36885022 31.96609233 16.80811292 H 25.96772625 32.59114005 16.14571838 C 24.40435638 31.11221208 16.27247183 H 24.26141221 31.06578436 15.19119450 C 24.41615482 27.38756615 21.60253577 C 24.59626660 28.68061952 22.10512216 C 23.51886405 29.56322655 22.20500125 H 23.67249028 30.56568620 22.60468217 C 22.24966230 29.16464276 21.78529638 H 21.40856641 29.85394549 21.85637460 C 22.06231908 27.87846358 21.27127008 H 21.07276756 27.56112657 20.94260702 C 23.13562904 26.99430118 21.18545030 H 22.98064022 25.98811745 20.79402245 H 24.97026923 31.20793243 20.10293313 O 27.81367737 26.29757788 16.28826696 H 26.86565671 21.74997804 17.66769923 H 25.59046309 28.99762139 22.42430248 NAME = C21H26N2O2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1 # SMILES : COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)CCCN2CC4)cccc3 # Smarts: Unknown # Reference code: WASSAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.06198259 26.00686966 22.73535347 H 20.03903637 23.41718148 24.79011316 H 19.90726890 26.11420005 26.20233310 H 18.67535531 25.31978364 24.22175538 H 19.31124290 25.88010763 21.94210213 H 18.80595786 27.08165994 24.14390228 O 23.00337177 20.76129598 26.65717700 N 24.08645822 21.98361113 24.51561243 N 20.89847440 24.82998616 22.78111149 C 22.88029219 22.63689722 24.54663754 C 22.86438081 23.64579115 23.41892351 C 24.34715176 23.79299124 23.13884769 C 25.06113078 24.67625376 22.34422403 C 26.44313527 24.48664449 22.18695000 C 27.08410430 23.41235225 22.80769254 C 26.37515713 22.50518981 23.60484098 C 25.00912534 22.71710089 23.76326100 C 21.89631913 22.53279041 25.49238090 C 20.84306836 23.61748387 25.51461723 C 21.47246262 24.99687807 25.17349381 C 20.42333197 26.13903233 25.23139932 C 21.39854894 24.22749269 21.56607017 C 22.16541432 23.03888352 22.13623991 C 22.00749438 24.91380706 23.72618793 C 22.06626639 21.56194916 26.55622864 C 22.64833151 25.35580519 26.11841274 H 24.28896705 21.32117806 25.26740702 H 24.56318282 25.51363299 21.85430267 H 27.01923037 25.18311673 21.57904687 H 28.15760452 23.27745212 22.67638243 H 26.87904597 21.67112270 24.09232336 H 22.63190633 25.81601174 23.52832095 H 20.37234667 23.64526666 26.50360216 H 20.64446430 26.92751450 22.49155017 H 20.57060956 23.92702966 20.90812010 H 22.07142984 24.89536480 20.97982491 H 21.45820930 22.25692808 22.43998410 H 22.90232552 22.60695921 21.45045873 H 23.48854531 24.66856998 25.94386885 H 23.01583955 26.35062034 25.81888404 O 21.06990244 21.61479729 27.49384243 C 21.21451941 20.69392790 28.58610170 C 22.33198111 25.35996678 27.61550911 H 20.34068787 20.85865657 29.22354674 H 22.13857784 20.89044904 29.14540458 H 21.23618215 19.65776397 28.22491423 H 23.21419703 25.67247978 28.18991623 H 22.04444291 24.36321273 27.97573542 H 21.51767495 26.05268740 27.86815904 H 20.97446372 27.09479410 25.20361139 NAME = C13H13ClOS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H13ClOS/c1-9-5-4-7-11(15)13(9)16-12-8-3-2-6-10(12)14/h2-3,6,8H,4-5,7H2,1H3 # SMILES : CC1=C(Sc2ccccc2Cl)C(=O)CCC1 # Smarts: Unknown # Reference code: WAXRIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.96745382 25.33603466 40.88761737 H 29.06462466 24.39446008 40.34898602 C 29.11298935 27.74465163 40.92321757 C 29.23233926 26.53822058 40.23482080 H 29.53648172 26.55501307 39.18958527 S 28.55604532 29.36344299 43.05419911 C 28.72595363 27.78293501 42.27567905 C 27.41419808 29.35618057 45.56987768 C 28.61931889 28.96199007 44.78820616 C 28.44928789 26.56096905 42.90868391 H 28.12844729 26.56685182 43.94945276 C 29.73537883 28.44976354 45.38513150 C 29.73514423 28.07723982 46.84541109 H 30.30740935 28.85218673 47.39056206 H 30.31756846 27.15046014 46.97063711 O 26.43799478 29.87356179 45.04491876 C 28.57372186 25.35377666 42.22723812 H 28.35088357 24.42177669 42.74625141 C 28.33943875 27.93160753 47.44443412 H 28.40014250 27.81363021 48.53529877 H 27.87100703 27.01376622 47.05394778 C 27.47934067 29.13592748 47.07462220 H 26.44860120 29.05313622 47.44075061 H 27.90155115 30.05543480 47.51803155 C 31.01007712 28.19181849 44.65153917 H 31.03663335 27.14968099 44.29105711 H 31.87495225 28.32296134 45.31633609 H 31.10937730 28.83854053 43.77156400 NAME = C13H13BrOS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H13BrOS/c1-9-5-4-7-11(15)13(9)16-12-8-3-2-6-10(12)14/h2-3,6,8H,4-5,7H2,1H3 # SMILES : CC1=C(Sc2ccccc2Br)C(=O)CCC1 # Smarts: Unknown # Reference code: WAXROE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.17500064 27.17654474 39.39756101 H 30.82592647 26.61736997 39.58824530 H 29.09796277 24.94679895 41.06295736 C 29.64025898 29.72458585 40.56381230 H 28.64824861 29.71075458 40.07729102 C 30.58490478 28.76565268 39.84623219 H 30.67679366 29.03054440 38.78363095 H 31.59421015 28.84975545 40.28011391 Br 28.57373809 27.36429342 47.17029640 S 28.97381641 27.44059745 44.00298535 O 29.16399312 30.19357182 42.86280615 C 29.48373374 27.88894351 42.35715232 C 30.22588024 27.90468203 46.38663638 C 31.27799427 28.25872355 47.22660625 H 31.13365867 28.23065311 48.30522070 C 29.82294731 25.47400142 41.70351874 H 30.81290772 25.06871588 41.44264091 H 29.60137381 25.24546201 42.75001740 C 29.78441545 26.94187625 41.42269805 C 30.35887095 27.92641402 44.98817957 C 29.41488690 29.34574213 42.02010106 H 29.98846769 30.76462156 40.54098470 C 31.60104922 28.30685901 44.45778896 H 31.73650038 28.31813319 43.37736496 C 32.49977480 28.64817453 46.67809619 H 33.32130333 28.93150966 47.33465863 C 32.65541884 28.66831837 45.29142022 H 33.60631720 28.96650849 44.85036518 NAME = C20H26O4(3):GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H26O4/c1-18-10-14(12-7-9-22-11-12)23-17(21)13(18)6-8-19(2)15(18)4-5-16-20(19,3)24-16/h7,9,11,13-16H,4-6,8,10H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+/m0/s1 # SMILES : O=C1O[C@@H](C[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)O2)C)C)c1ccoc1 # Smarts: Unknown # Reference code: WAYQEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.73724335 29.15014805 20.54571054 C 8.83361365 28.99955245 19.54980814 H 9.11973043 28.01622909 19.14029471 H 8.20553630 28.80075679 20.43255546 C 8.00989446 29.71842108 18.51350715 H 7.18238162 29.13561468 18.08724804 H 12.72926904 29.84877990 16.79480773 H 10.75185780 29.36343515 17.95691146 H 12.72042080 28.36005924 18.46606178 H 9.82211473 30.65170386 20.54701923 C 8.54207096 30.83310021 17.69215442 C 10.00403694 31.34639526 17.89251370 C 10.70042743 31.58194972 16.52927511 H 10.59544085 30.67846736 15.90547461 H 10.20008745 32.39562521 15.98577954 C 12.19231803 31.90081717 16.65918876 H 12.63726971 32.03132197 15.66467791 H 12.35593628 32.85507433 17.18014219 C 12.90904071 30.76887763 17.38661371 C 12.34399428 30.46494642 18.79748154 C 10.80958575 30.23038062 18.64575923 C 7.85161994 31.12914733 16.37783722 H 7.84730490 32.20697372 16.16288682 H 6.80829413 30.79717743 16.43549351 H 8.33049592 30.61709127 15.53332267 C 9.88223279 32.70312510 18.62248733 H 9.62343471 32.58756205 19.68019377 H 9.07935494 33.29517131 18.16261261 H 10.79872823 33.29732726 18.55164561 H 12.32367475 32.53736243 19.55164182 O 7.66082628 31.07661297 18.82753881 C 13.02746604 29.13743191 19.18253592 H 12.72006249 28.78478786 20.17688621 C 14.55510706 29.23553210 19.21941720 H 14.86168045 29.72971973 20.15422878 C 15.21210275 27.89579036 19.16088381 C 15.96327865 27.31480807 20.14260812 H 16.27698692 27.64083336 21.12701993 C 15.89291735 25.86656980 18.50071028 H 16.15382881 24.91946867 18.04553147 C 15.16958837 26.94237889 18.08609419 H 14.68428547 27.05870556 17.12350017 O 15.14474762 30.06147940 18.15950789 O 16.38269717 26.07292836 19.76197682 C 14.42114623 30.92010639 17.38231453 C 12.70671394 31.55181717 19.82710709 H 12.29560009 31.30368574 20.81468531 H 13.79374387 31.65612981 19.94024461 O 15.02318128 31.70670329 16.68614357 NAME = C23H22N2O3:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C23H22N2O3/c1-26-21-12-11-16(15-22(21)27-2)13-14-24-18-8-4-3-7-17(18)23-25-19-9-5-6-10-20(19)28-23/h3-12,15,24H,13-14H2,1-2H3 # SMILES : COc1cc(CCNc2ccccc2c2nc3c(o2)cccc3)ccc1OC # Smarts: Unknown # Reference code: WEDDOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.36007882 52.54447956 53.32108521 H 38.79835055 50.03100780 56.89291581 C 41.48407729 51.91426655 56.20132283 C 40.40651092 51.45939708 56.94266788 H 40.15747816 51.87486090 57.91731213 C 39.65874134 50.43121176 56.35783325 C 39.99133227 49.90354786 55.09838574 H 39.37942287 49.10313395 54.68350655 C 41.08256858 50.37810752 54.36896065 H 41.34052058 49.96926514 53.39316264 C 41.83763435 51.40475550 54.94145489 C 43.24721718 52.95176288 55.44080013 C 44.32145201 53.91080625 55.48106102 C 44.46362832 54.75700408 56.59733107 H 43.74747953 54.66047646 57.41137928 N 42.95964909 52.08652012 54.49048050 O 42.38072446 52.90218283 56.52495425 C 46.02482340 53.24336489 52.15874274 H 47.06919425 53.04981264 52.46300196 H 46.01666498 54.24188425 51.68496374 C 45.60279780 52.19077995 51.12567239 H 45.63140844 51.19701478 51.59734789 C 46.49098608 52.20536359 49.90694239 C 47.59690131 51.36637140 49.80688142 H 47.81176028 50.65218289 50.60271756 C 48.44252742 51.42103557 48.69151164 H 49.29679254 50.74949865 48.63826872 C 48.19513522 52.31961483 47.65588810 C 50.08577137 51.60517427 46.39801412 H 50.54466885 51.86929081 45.44008824 H 49.79929365 50.54100779 46.38334702 C 47.06988825 53.18024078 47.74409964 C 45.77784002 54.90588606 46.73041350 H 45.82296960 55.48559171 45.80316785 H 45.83504118 55.59141872 47.59146659 H 44.82465433 54.35399829 46.76863630 C 46.23993014 53.11137212 48.86102419 H 45.37300633 53.76723600 48.93023592 O 48.95058824 52.45173012 46.52756088 O 46.89287514 54.02417979 46.68732273 H 50.81294231 51.77394470 47.20887960 C 45.48221298 55.69395037 56.67502717 C 46.39056696 55.79715205 55.61233797 C 46.28257292 54.98090321 54.49687667 H 47.00174674 55.08169739 53.68658089 C 45.25218747 54.01483371 54.39147108 N 45.13981203 53.21088106 53.30236500 H 45.57294916 56.33744630 57.54822640 H 47.19826452 56.52848002 55.65639855 NAME = C12H10O4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H10O4/c1-3-11(13)15-9-5-7-10(8-6-9)16-12(14)4-2/h3-8H,1-2H2 # SMILES : C=CC(=O)Oc1ccc(cc1)OC(=O)C=C # Smarts: Unknown # Reference code: APEZEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.11199284 24.33097273 35.32258504 C 42.15506410 23.09036027 36.12788352 H 41.34036887 23.01968874 36.84863660 C 43.07317562 22.12553451 36.00987062 H 43.03296801 21.23494220 36.63643297 H 43.88467375 22.19751753 35.28709958 O 45.71807320 28.07690764 30.12991024 C 45.58512474 30.46369353 28.48576650 H 45.48403826 31.37208160 27.89386214 H 46.47376607 29.84953027 28.33662448 O 43.68976038 28.72513083 30.98743072 C 44.65242732 30.10183182 29.37152769 H 43.75346181 30.69361539 29.54282344 C 44.79834915 28.86200218 30.16972050 C 43.61108667 27.62623104 31.84761937 C 42.47378878 26.82793916 31.74857416 H 41.73312629 27.04733253 30.98132160 C 42.29644348 25.76304206 32.62889436 H 41.41247268 25.13248384 32.56293042 C 43.26612792 25.51766305 33.59881303 C 44.40203758 26.31681639 33.69933710 C 44.58063830 27.38140991 32.81832739 H 45.46452164 28.01124156 32.88606475 O 41.24651188 25.17356360 35.41848400 H 45.14156813 26.09946874 34.46830197 NAME = C22H25N3O:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H25N3O/c1-24(2)20-9-5-17(6-10-20)22(26,19-13-15-23-16-14-19)18-7-11-21(12-8-18)25(3)4/h5-16,26H,1-4H3 # SMILES : CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccncc1)O)C # Smarts: Unknown # Reference code: WEFKIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.01853806 45.41146775 52.70341282 H 34.88684373 46.09098665 53.54285789 C 34.69049485 44.06253514 52.82595807 H 34.29924929 43.68054160 53.77258863 N 34.81970731 43.16233571 51.83938719 C 35.29269381 43.62494048 50.67425476 H 35.39047527 42.89041768 49.87031352 C 35.64447894 44.95525163 50.44690600 H 36.00030393 45.26210619 49.46372462 N 34.82162092 49.54458624 46.12101381 C 36.34781103 49.24018936 48.00361952 H 37.11236158 49.84601980 47.52324567 C 35.09863324 49.03188439 47.37674973 C 34.14294472 48.26575895 48.08856086 H 33.15255844 48.09502759 47.67334160 C 35.73755636 50.49293415 45.51717016 H 35.81469704 51.43992038 46.08390284 H 35.39066893 50.72767767 44.50558901 H 36.74693278 50.06624232 45.42914008 C 33.46551887 49.49683571 45.60822961 H 33.09271413 48.46339788 45.56942155 H 33.45902346 49.88631528 44.58501321 H 32.75497463 50.09502647 46.20897200 O 35.11007497 48.09693726 52.25654204 C 35.94497249 47.34704871 51.33601438 C 37.41949085 47.42975292 51.77133264 H 37.03569163 48.68873898 53.46727650 C 35.69974736 47.89499083 49.93148606 C 36.63309440 48.67851067 49.24518588 H 37.61113691 48.86124794 49.68880324 C 34.44518851 47.71627239 49.32586510 H 33.68037102 47.13481193 49.84157656 H 35.04793493 48.99366458 51.89189611 H 38.18245955 46.12175450 50.22474311 H 40.49163426 46.22193730 50.92893374 H 42.25766179 45.68549763 52.66236861 N 41.48074922 47.65305903 52.99874928 C 38.42881082 46.73410204 51.09226809 C 39.75701839 46.79094554 51.49365768 C 40.15034900 47.56083544 52.61385721 C 39.12614042 48.23412146 53.31458628 H 39.35592533 48.81578244 54.20422668 C 37.79995248 48.16673045 52.89427524 C 42.45382746 46.74704375 52.41875512 H 43.44866521 47.00609745 52.79624737 H 42.48228002 46.84534937 51.32441737 C 41.80853913 48.24600226 54.28099113 H 41.42565123 49.27399048 54.34884710 H 42.89796270 48.29461417 54.38168151 H 41.40711150 47.67395790 55.13925650 NAME = C9H13N3O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H13N3O2/c1-3-11(4-2)9-6-5-8(7-10-9)12(13)14/h5-7H,3-4H2,1-2H3 # SMILES : CCN(c1ccc(cn1)N(=O)=O)CC # Smarts: Unknown # Reference code: WEFSEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.65923408 20.82376509 22.76565210 H 28.87369827 18.83241404 23.56898212 H 28.92073889 20.52701937 21.75344457 O 27.89686596 19.69547312 27.26321320 O 28.51186150 18.12114406 25.86788423 N 28.22143969 19.29545053 26.13683348 C 28.26503929 20.26568466 25.05757224 N 27.96558066 22.53197174 24.34480321 N 28.35671078 23.17176927 22.15930054 C 28.32884873 22.17307561 23.08649801 C 27.95305930 24.53496392 22.51791531 C 29.11477281 25.39156452 23.02178381 C 28.78872429 22.94409563 20.78407255 C 27.65970845 22.49504638 19.85271055 H 27.50057309 24.98415598 21.62171644 H 27.17749999 24.46611957 23.28791205 H 29.52526488 24.97040638 23.94750537 H 28.76923907 26.41274540 23.23206685 H 29.92325516 25.45598335 22.28040403 H 29.22083108 23.88726899 20.42101794 H 29.61206260 22.21661824 20.77791814 H 26.85379170 23.24021282 19.82370683 H 27.22430890 21.54285710 20.18190788 H 28.03690131 22.36394011 18.82962208 C 27.93451229 21.60258594 25.29195326 H 27.63705475 21.91722861 26.29305197 NAME = C22H24NO2P:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H24NO2P/c1-21(2,17-11-7-5-8-12-17)19-15-23-16-20(25-26(23)24-19)22(3,4)18-13-9-6-10-14-18/h5-16H,1-4H3 # SMILES : CC(c1op2n(c1)cc(o2)C(c1ccccc1)(C)C)(c1ccccc1)C # Smarts: Unknown # Reference code: WEGJAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.35877489 31.45799862 33.01925047 C 26.69310531 31.14092941 32.75387826 H 24.87818373 31.05427276 33.91072706 H 27.22637123 30.49502044 33.44941558 C 26.61269453 32.48242564 30.76278702 C 25.28226052 32.80242553 31.02440655 C 24.64659406 32.28921450 32.15649687 H 27.09963916 32.90061085 29.88041414 H 24.74173569 33.46106033 30.34422959 H 23.60720818 32.54090572 32.36649575 C 28.78926216 31.26339542 31.26328921 C 29.58639743 30.73480415 32.47505210 C 28.74537002 30.16781520 30.17617614 H 30.05989872 32.07107025 28.66061679 H 29.16839536 29.78971885 32.84481966 H 29.59803044 31.46408275 33.29327316 H 30.62507437 30.54243331 32.17563338 H 28.20926801 29.29222508 30.56341816 H 29.75792619 29.84869176 29.89103568 H 28.21387183 30.50649509 29.27727489 C 31.26616329 34.50408541 28.34596816 C 32.48640485 36.69636964 27.66472357 C 31.64567105 37.98556322 27.54668860 C 32.64054019 36.06920008 26.26226902 C 33.89323595 36.94979147 28.23692435 C 35.79402029 38.39969145 28.69005217 C 34.49297275 38.21391626 28.21635792 H 31.33532688 33.92820366 27.43084310 H 32.08445452 38.68163313 26.82029079 H 30.63587868 37.73452765 27.19622224 H 33.19165342 36.76105412 25.61292684 H 31.66090368 35.87720896 25.80197005 H 33.20694810 35.12938700 26.29556493 H 36.23690681 39.39567364 28.66604416 H 33.94706531 39.07447429 27.83329086 P 30.57250020 34.96712297 30.88713161 O 31.48459430 36.17361431 29.83067995 O 29.67685983 33.51587022 31.59135420 N 30.63536962 33.97452159 29.45345268 C 31.74190982 35.76241503 28.59806860 C 30.05078616 32.72623723 29.52347974 C 29.51077396 32.49788555 30.76023398 C 34.63515497 35.87652319 28.75210897 C 35.93229375 36.05755818 29.22679763 C 36.52025850 37.32350012 29.19672562 H 31.55333243 38.49141968 28.51472186 H 34.18435783 34.88370764 28.79356238 H 36.48378734 35.20712366 29.62832189 H 37.53314459 37.46951252 29.57157012 NAME = C21H23NO8:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C21H23NO8/c1-24-12-10-13(20-28-8-5-9-29-20)16(15(11-12)25-2)18-17-14(23)6-7-21(26-3,27-4)19(17)30-22-18/h6-7,10-11,20H,5,8-9H2,1-4H3 # SMILES : COc1cc(OC)c(c(c1)C1OCCCO1)c1noc2c1C(=O)C=CC2(OC)OC # Smarts: Unknown # Reference code: WEGTUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.25565546 54.59037565 49.85879655 C 31.32496720 53.42007807 50.11713648 H 30.29260069 53.69784073 50.33244904 C 31.68694110 52.13074351 50.06387506 H 30.96555671 51.33673783 50.26076689 C 31.27758118 55.95199498 51.61286912 H 30.76257397 55.20816407 52.23967184 H 31.62252296 56.77360925 52.24964399 H 30.58159903 56.34747891 50.85884624 C 32.32179023 56.44435147 48.28781792 H 31.58494421 56.98972291 47.68889113 C 34.65985581 49.91317930 46.34420741 H 34.40239716 49.03362441 46.95321262 H 33.75864331 50.28963060 45.85015793 H 35.39944535 49.63590320 45.57564619 O 33.31701656 50.46527899 49.62470907 O 38.94115594 48.43853750 48.78239898 H 39.10129068 50.30548574 50.50229614 C 38.06112585 49.48318086 48.80280959 C 36.99830313 49.62168343 47.90455684 H 36.82752899 48.88677801 47.12463298 C 38.74826385 47.42087946 47.80697717 H 38.83786552 47.81798269 46.78280808 H 39.54349221 46.68895980 47.97950891 H 37.76974822 46.92802671 47.92384071 O 34.66624393 54.87241792 49.30716381 O 32.45811979 55.40872454 51.01048829 O 35.12375485 50.98135223 47.16262099 O 36.46295294 52.50625462 51.84120292 O 38.79358340 52.22618182 51.76759760 N 35.81043244 54.06242444 49.04830415 C 33.62470852 54.06201732 49.52456234 C 33.05319864 51.66308340 49.69693019 C 33.99711727 52.75024173 49.43168036 C 35.40239027 52.81136319 49.14338099 C 36.36073489 51.70051391 49.01608249 C 37.43648272 51.53349384 49.90906995 C 38.28154289 50.43782380 49.80181606 C 36.15863045 50.73562735 48.01455939 H 33.16605898 56.14869694 47.64956651 H 32.68817780 57.08835385 49.09906310 C 37.62986587 52.53490564 51.02562142 H 37.73923825 53.56051241 50.61444092 C 36.53959821 53.52666478 52.84313936 H 36.55190759 54.51974099 52.35205775 H 35.61745136 53.44636924 53.43159044 C 37.79087775 53.33071752 53.69763590 H 37.68858933 52.41077940 54.29081008 H 37.91894720 54.17387372 54.39340761 C 39.00824206 53.21598952 52.78033417 H 39.90744163 52.90255961 53.32464160 H 39.21799155 54.19132525 52.29801932 NAME = C12H15N3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H15N3/c13-12-14-8-4-7-11(14)9-15(12)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/b13-12+/t11-/m0/s1 # SMILES : N=C1N(C[C@H]2N1CCC2)c1ccccc1 # Smarts: Unknown # Reference code: WEKBEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.40537543 22.88409925 26.16047583 C 16.92751434 21.66120221 24.20889251 H 17.48149373 20.70944343 24.14517839 H 16.09707760 21.61717651 23.48811643 C 16.43159223 21.91890233 25.63092110 H 16.44955015 20.98995970 26.22315610 C 15.08126270 22.62542493 25.81371929 H 14.94336156 23.36663112 25.01109820 H 14.22738373 21.93661841 25.79366643 C 15.26885436 23.31899625 27.17156210 H 15.05159244 22.61651422 27.98867235 C 18.39418498 22.94674564 22.66673203 C 18.70519166 22.10106359 20.40279832 H 18.50263611 21.33006667 19.65896413 C 18.15521307 21.97118452 21.67714295 H 17.54353179 21.09825833 21.89320861 H 14.61294930 24.18731832 27.30412987 C 16.76659011 23.71977407 27.19242315 H 16.90986587 24.77991020 26.93475011 H 17.22018536 23.54895818 28.17812367 C 18.07965028 23.51379724 25.10059564 C 19.50669641 23.19477159 20.08103667 H 19.93643723 23.29341242 19.08479156 N 18.82157674 24.56357685 25.15690349 H 18.90497743 24.88447800 26.12397426 C 19.20350145 24.05235450 22.33766681 H 19.39439086 24.80361226 23.09778551 C 19.74772633 24.16011532 21.06086062 H 20.37182645 25.02432690 20.83085786 NAME = C7H4ClN:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H # SMILES : N#Cc1ccccc1Cl # Smarts: Unknown # Reference code: WEVSAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.19752847 87.28028998 71.20595055 C 31.60747049 85.70597305 73.81955547 C 30.22972625 85.82429392 74.09412435 C 29.37001612 86.38962035 73.15356429 C 29.87654628 86.83986816 71.93535447 C 31.23941869 86.72939626 71.64867440 H 31.63140691 87.08228491 70.69615872 C 32.09930748 86.16640244 72.58413028 H 33.16444150 86.07136408 72.37999363 C 32.50712295 85.13172726 74.76480302 N 33.27072462 84.66863945 75.51251604 Cl 29.59744791 85.26674848 75.60368434 NAME = C21H27NO4(2):GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C21H27NO4/c1-19(2)8-10-21(18(23)26-4)11-9-20(3,17(21)14-19)13-15-6-5-7-16(12-15)22(24)25/h5-7,12,14H,8-11,13H2,1-4H3/t20-,21-/m1/s1 # SMILES : COC(=O)[C@@]12CC[C@](C2=CC(CC1)(C)C)(C)Cc1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: WEVSIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.65596906 37.02273757 36.57175445 C 22.89484184 35.73940932 35.77322781 C 24.38770752 35.49031560 35.44407079 C 25.12387291 36.79105851 35.21807325 C 24.59764803 38.01569340 35.32885796 O 22.53462022 38.00178588 33.50058704 C 21.58962109 38.16514867 32.42091315 C 24.49317485 34.63075054 34.16869261 C 25.07804992 34.75089900 36.61189828 C 25.65340503 37.77780582 32.18347970 N 25.60611032 35.77793111 30.74104838 O 24.37355965 35.85661726 30.73763183 H 21.58883250 37.14518984 36.80551868 H 23.19059063 36.98253678 37.53369773 H 22.49835763 34.87484244 36.32615550 H 22.32552092 35.78788692 34.83349389 H 22.01304745 37.60845113 31.57990095 H 20.61121427 37.75804708 32.70287321 H 23.99582891 33.66015787 34.31164294 H 24.01871071 35.13517906 33.31745488 H 25.54261143 34.43255921 33.90618087 H 24.63942382 33.75228513 36.75163702 H 24.97632250 35.30711394 37.55388392 H 24.57139328 37.71020182 32.24194316 C 25.34469281 39.34625543 35.20168676 C 24.36514866 40.36476985 35.87019186 C 23.36355173 39.52230139 36.67163530 C 22.17859441 38.57199553 34.68108013 O 21.15914960 39.21521772 34.82539227 C 25.57258324 39.76758847 33.70969903 H 23.82911756 40.93811544 35.09846380 H 24.89902083 41.09549575 36.49152314 H 23.79234299 39.22132920 37.63911551 H 22.41481294 40.03767785 36.86204661 H 21.47428396 39.22651150 32.16862597 H 24.58796936 39.93111973 33.25151965 O 26.25052511 34.87780370 30.19853924 C 26.36126832 36.83486665 31.44766623 C 27.75221624 36.85036089 31.35764214 C 28.43650830 37.86595091 32.02002326 H 26.18292222 36.68021204 34.96508415 H 26.15246311 34.62232171 36.41821350 H 28.26479719 36.08989159 30.77394180 H 29.52293640 37.91497895 31.95486042 C 26.68091911 39.30733571 35.95953171 C 26.34077671 38.78838653 32.86539408 C 27.73874432 38.82377396 32.76132213 H 27.20013928 40.27429251 35.88484589 H 26.51213505 39.08877567 37.02237415 H 27.35400226 38.53246389 35.57032775 H 26.08701897 40.74125922 33.71540833 H 28.29187871 39.61485936 33.26933805 NAME = C21H26N2O5S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C21H26N2O5S/c1-14-5-7-17(8-6-14)29(25,26)23-10-9-16(13-22-15(2)24)18-11-20(27-3)21(28-4)12-19(18)23/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,22,24)/t16-/m1/s1 # SMILES : COc1cc2c(cc1OC)[C@H](CCN2S(=O)(=O)c1ccc(cc1)C)CNC(=O)C # Smarts: Unknown # Reference code: WEWNAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.72746590 44.63874437 55.91142587 H 34.45783958 44.46548146 56.96098679 H 35.52311611 43.93948684 55.62660756 H 33.85819542 44.41840166 55.27941672 O 35.55266227 46.40234214 54.49694572 C 38.46907207 48.47146113 55.14396224 H 38.13128818 54.63446148 54.92876023 H 37.60473068 48.51342277 54.46558320 H 39.25433569 47.91804089 54.62167106 O 37.54432756 54.26195297 56.90701901 O 35.95783493 53.21194320 58.69276974 N 38.94441390 49.85706752 55.33395354 N 35.18368860 46.90835356 56.69136420 C 38.08953285 47.80613418 56.46535613 C 36.99016483 48.59891545 57.17810828 C 37.24292381 50.09083827 57.10748895 C 36.50457877 50.94624367 57.94615129 C 36.62439014 52.32923900 57.89383520 C 37.49415358 52.90161655 56.92985379 C 38.21531050 52.07010798 56.08525521 C 38.13038661 50.66833372 56.18777350 C 35.58329484 48.29990855 56.59156780 C 35.06488908 52.67440657 59.65827598 C 38.42795425 54.86510132 55.96413871 H 35.58902868 52.02942256 60.38282404 H 35.82836255 50.49615102 58.67218744 H 38.88108921 52.48866512 55.33935291 H 35.55996970 48.55708214 55.52505168 H 34.83557633 48.92699280 57.09677001 H 34.89002957 46.54753076 57.59082650 H 38.34735174 55.94317488 56.13359429 H 39.46871639 54.54209510 56.12200682 H 34.25141241 52.10060556 59.18432815 H 36.97354264 48.30012125 58.24037984 H 37.75641150 46.77815809 56.27051910 H 38.97294491 47.73674047 57.11359974 H 34.64031614 53.53595063 60.18307344 O 41.18683950 49.13157362 54.43602056 S 40.63475712 50.05204319 55.40814756 O 40.91364693 51.47030447 55.32716016 C 41.10011027 49.49473359 57.03534741 C 41.67321910 48.23122585 57.19048276 C 41.94494718 47.75690123 58.47223368 C 41.64306151 48.52021942 59.60847667 C 41.06767277 49.78699260 59.42425628 C 40.79928763 50.28271457 58.15196895 C 41.95697983 48.01186857 60.98954764 H 41.17841154 48.29546646 61.70977416 H 41.89968948 47.63431633 56.30862314 H 40.36124249 51.27088590 58.02372386 H 40.82823799 50.39979102 60.29475733 H 42.90512449 48.43458848 61.35519626 H 42.39913138 46.77210736 58.59177043 H 42.05764773 46.91969260 61.00426559 NAME = C25H25Cl2NO:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C25H25Cl2NO/c1-28(2)17-18-29-22-15-13-21(14-16-22)24(20-11-7-4-8-12-20)23(25(24,26)27)19-9-5-3-6-10-19/h3-16,23H,17-18H2,1-2H3/t23-,24+/m1/s1 # SMILES : CN(CCOc1ccc(cc1)[C@@]1(c2ccccc2)[C@H](C1(Cl)Cl)c1ccccc1)C # Smarts: Unknown # Reference code: WIBFAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 23.66013496 38.26583685 40.85332289 C 25.17761113 37.53987349 41.41954057 C 25.11760964 36.42485185 42.45413926 C 25.58707204 37.84911480 42.84263800 C 26.08667597 35.27469099 42.42851026 C 26.74369941 34.90139388 43.61257769 C 27.11487245 33.36821983 41.31437817 C 26.27600382 34.48461970 41.29277895 C 23.76746690 35.99565952 42.97728356 C 23.38233974 36.28860625 44.28941985 C 22.16340330 35.83062028 44.79188515 C 21.31238492 35.07721681 43.98372188 C 21.69147697 34.77827086 42.67279577 C 22.91250081 35.22779215 42.17575245 C 26.93195481 38.26445262 43.32344272 C 26.96707292 39.27057517 44.30408608 H 24.79589176 38.40555942 43.34744632 H 26.60053970 35.49369823 44.51605269 H 27.23788715 32.77932688 40.40831939 H 25.76823009 34.73941045 40.36375540 H 24.04455276 36.87512345 44.92735361 H 21.87974219 36.06449757 45.81809338 H 20.35789720 34.72301931 44.37249190 H 21.03165638 34.19163640 42.03353004 H 23.20364298 34.98747558 41.15331653 H 26.02805104 39.70191728 44.65490348 H 31.18671270 28.95227703 39.02738372 H 30.59642121 30.58405174 39.37687855 C 27.57977911 33.79631631 43.65173287 C 27.77759947 33.02229702 42.49842049 O 28.62369622 31.96030783 42.63443194 C 28.87872704 31.15027562 41.48432055 C 29.86678829 30.07428691 41.91968936 N 30.15870861 29.12984550 40.84631137 C 30.69619691 27.88018588 41.36775206 C 31.04043485 29.68851702 39.82827829 C 28.15362438 37.72539701 42.88578357 C 29.35966661 38.18305569 43.41483500 C 29.37832528 39.18204382 44.38875476 C 28.17278427 39.72629551 44.83303257 H 28.09581544 33.51272596 44.56802494 H 28.17007980 36.94157197 42.13367345 H 30.29473719 37.74874030 43.06098220 H 30.32511858 39.53350394 44.79846737 H 29.28701163 31.77667146 40.67357213 H 27.94967474 30.67857420 41.12376470 H 30.78416502 30.55933509 42.32113737 H 29.41106984 29.51973919 42.75187257 H 30.83885990 27.16920903 40.54310481 H 31.67432438 28.00449185 41.88334514 H 29.98779453 27.43842373 42.08032885 H 32.04077481 29.96540152 40.22954048 H 28.16900668 40.50830127 45.59236812 NAME = C26H38O3:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C26H38O3/c1-16-12-18(23(28-10)20(14-16)25(3,4)5)22(27-9)19-13-17(2)15-21(24(19)29-11)26(6,7)8/h12-15,22H,1-11H3 # SMILES : COC(c1cc(C)cc(c1OC)C(C)(C)C)c1cc(C)cc(c1OC)C(C)(C)C # Smarts: Unknown # Reference code: WIFKAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.90634493 24.00839480 26.24525591 C 13.28216729 24.72411278 28.64036098 C 13.57445811 22.75398814 29.95003050 C 11.53596291 25.19677146 26.85570646 C 11.38117526 22.81748861 26.85671664 C 9.34353253 24.49888131 24.64728269 C 18.58851788 25.05494693 28.01685476 H 13.83041118 22.16190846 29.05249551 H 13.03058145 22.11899739 30.65871121 H 14.51051887 23.10027282 30.41862618 H 13.69650399 24.11629793 27.81829317 H 11.57582370 22.79824008 27.93650771 H 11.88454677 21.97735949 26.36530873 H 10.29532178 22.74095152 26.68983614 H 12.05156941 24.95193596 24.08059627 H 8.87465118 24.42920412 23.65524672 H 8.54399030 24.46118970 25.39992400 H 9.98251815 23.62028521 24.77272957 H 17.88818042 24.57581435 27.32463680 H 18.69085599 24.41459625 28.90390416 O 15.68200263 25.37669361 27.18545851 C 12.15601447 25.57087165 28.06703244 C 9.22371354 26.94541423 24.25789775 C 10.14508130 25.81510007 24.75457803 C 11.36771139 25.76294220 23.80742378 C 10.64519401 26.07220538 26.19065269 C 10.30044688 27.25086218 26.86477387 C 10.37197161 28.85927057 28.81256641 C 10.82037940 27.60251278 28.11424612 C 11.77880523 26.76566780 28.68162879 C 14.42979550 25.52556321 29.24221582 C 14.96856367 26.18656444 26.23785855 C 15.60219679 25.78522780 28.50917127 C 18.10824156 26.46882596 28.42110062 C 16.74293095 26.35285198 29.13057378 C 18.03069072 27.37297424 27.17050388 C 16.60447557 26.74164125 30.46817291 C 15.42967280 26.55669291 31.20595326 C 14.36195364 25.91739732 30.58329227 H 8.30720094 27.03000103 24.85873742 H 8.92020685 26.72836855 23.22490442 H 11.03727956 25.60270681 22.77070657 H 11.92276125 26.71084599 23.84254247 H 9.72589682 27.92233089 24.25278681 H 9.60285471 27.94226894 26.39577813 H 9.49088467 28.66740961 29.44424284 H 10.09329739 29.64294332 28.09597028 H 11.15902424 29.25811971 29.46548920 H 12.27154629 27.06254057 29.60726346 H 15.27209925 27.24137962 26.31498552 H 13.88120170 26.12127748 26.36877026 H 15.23504664 25.79861720 25.24826385 H 19.04282206 27.55709982 26.78240228 H 17.58258099 28.34614070 27.41434557 H 17.44872853 26.91339529 26.36689699 H 17.45261300 27.19668490 30.97619920 H 13.46249555 25.67275529 31.15028713 C 15.33535323 27.02505538 32.63466901 H 14.51763484 26.52323563 33.16715957 H 15.14432968 28.10808106 32.68550292 H 16.26674956 26.83611210 33.18534780 H 19.57217546 25.11626599 27.52858653 C 19.18398436 27.07274694 29.34420360 H 20.13863738 27.10567342 28.80210001 H 19.34249523 26.47171934 30.24989063 H 18.94364387 28.10131296 29.64832249 NAME = C10H10N4:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H10N4/c1-9-4-2-3-5-10(9)6-13-14-7-11-12-8-14/h2-8H,1H3/b13-6+ # SMILES : Cc1ccccc1/C=N/n1cnnc1 # Smarts: Unknown # Reference code: XURZUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 49.72798485 53.74804239 52.91388453 C 50.57441890 53.50813526 51.96915285 H 51.27235430 52.66499849 52.02640387 C 50.64600028 54.35655772 50.78477974 C 51.62350416 54.10510853 49.78900350 C 50.29804008 51.66939931 54.24993246 H 50.94084427 51.13510478 53.56152773 C 52.62025267 52.97808238 49.89463754 H 53.27833738 52.96899022 49.01821214 H 53.26049279 53.07236020 50.78359764 H 52.13091716 51.99444007 49.94530524 N 49.94113808 51.24099851 55.43836748 N 49.09520548 52.19407299 55.99609038 C 48.96511448 53.15550441 55.11501875 H 48.37367864 54.05850260 55.21356752 C 51.65685827 54.94525272 48.66986618 H 52.40485909 54.76164763 47.89745690 C 50.76270307 56.00385148 48.52209081 H 50.81555970 56.63880203 47.63779675 C 49.80078486 56.24622544 49.50695595 H 49.09669290 57.07054250 49.39825767 C 49.74528780 55.42731612 50.62539832 H 49.00122584 55.59713956 51.40211797 NAME = C14H29NO5SSi:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C14H29NO5SSi/c1-11(2)12-15(14(3,10-20-12)13(16)19-4)21(17,18)8-9-22(5,6)7/h11-12H,8-10H2,1-7H3/t12-,14+/m0/s1 # SMILES : COC(=O)[C@@]1(C)CO[C@H](N1S(=O)(=O)CC[Si](C)(C)C)C(C)C # Smarts: Unknown # Reference code: WIKRIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.35953527 9.40754067 23.80541621 H 17.10942996 8.53951918 23.18475462 C 16.60235976 10.42511045 25.75409780 H 15.59273402 10.36038719 26.19225731 C 17.42665017 9.71961790 28.01415256 H 16.39327742 9.71444223 28.38764830 H 17.66902934 8.70378652 27.67362700 C 15.22042424 10.34410406 22.80961466 H 14.65029091 11.25515477 22.60559596 H 15.30329102 9.77017940 21.87994731 H 14.68400282 9.74438586 23.55515753 C 17.45584494 11.36988547 22.24970773 N 16.62001382 11.40152018 24.63366296 O 16.86238150 9.17034186 25.11877919 O 17.27890709 11.19171200 21.06469290 O 15.51321540 13.35977940 23.50509719 S 15.96490524 12.92978350 24.81719632 O 15.05590268 12.90852032 25.94998259 H 18.45170676 9.56097343 23.80683136 C 17.60671153 10.73373887 26.87856012 H 17.31319203 11.72154180 27.27237415 C 19.05876443 10.79555892 26.39656648 H 19.41393458 9.79910813 26.09855817 H 19.17905519 11.46938537 25.53880007 H 19.71563156 11.14859863 27.20284697 C 19.28712738 12.77053901 21.76099834 H 19.79835446 12.02408763 21.14113757 H 18.67612784 13.41498268 21.11780750 H 20.01157640 13.36505545 22.32512398 O 18.46096650 12.12751503 22.75459800 H 18.08646818 9.96101551 28.85789736 C 17.38921807 13.95374072 25.25822546 H 18.13786408 13.71446088 24.49412518 H 17.74284820 13.57471760 26.22541249 C 17.04063043 15.43604577 25.30807698 H 16.59432035 15.74720592 24.35114782 H 16.28643126 15.62747530 26.08647316 C 19.84003950 16.23461553 24.28784527 H 20.24516945 15.21429376 24.34232724 H 19.40864469 16.37615735 23.28694650 H 20.68491639 16.92967343 24.39081427 C 19.29342707 16.11695449 27.31679940 H 18.55435980 16.24892247 28.11924287 H 19.64896392 15.07758691 27.35326998 H 20.15080344 16.76690802 27.54090180 C 17.99345846 18.33466329 25.60247338 H 17.55940116 18.59639761 24.62763238 H 17.23218994 18.52534760 26.37149169 H 18.83697865 19.01383935 25.78881204 Si 18.55394330 16.53890452 25.63532705 NAME = C14H29NO4SSi:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C14H29NO4SSi/c1-11-10-18-13(14(2,3)4)19-12(11)15-20(16,17)8-9-21(5,6)7/h10,12-13,15H,8-9H2,1-7H3/t12-,13+/m0/s1 # SMILES : CC1=CO[C@H](O[C@@H]1NS(=O)(=O)CC[Si](C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: WIKROY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 69.06230659 61.31346631 80.69230995 C 69.49755928 61.72702980 82.80246391 C 68.15620429 61.16470221 83.30257968 H 67.33042540 61.42963521 82.62541951 H 67.91203080 61.54077333 84.30251705 H 68.20379569 60.06873938 83.35470767 C 70.60840764 61.42958567 83.82305182 H 70.38393765 61.88211795 84.79679471 H 71.57515368 61.81947083 83.48097746 H 70.70788631 60.34450403 83.96332586 C 69.83909810 61.09742615 81.44055937 H 69.91071555 60.00599350 81.54079572 C 64.22704058 60.67050999 84.72738095 H 65.11255937 60.67126469 84.07676228 H 63.37274621 61.03289961 84.13868797 H 64.02339587 59.62679917 85.00506763 C 66.04043864 61.13995484 87.17315478 H 66.24282377 61.76324269 88.05518670 H 66.93025583 61.16924307 86.52926267 H 65.91709261 60.10309744 87.51625985 C 62.99976848 61.60923918 87.40237466 H 62.83716539 60.57355911 87.73187688 H 62.08684695 61.94749628 86.89303119 H 63.13433008 62.22986491 88.29908011 Si 64.49569009 61.72647409 86.26618124 H 71.36849090 65.53190938 81.41541008 C 68.74233700 65.27976347 83.67311553 H 68.87255556 65.68783623 84.68627492 C 69.70811364 65.92365787 82.71574343 C 70.56440392 65.13889589 82.03819594 C 69.34255790 63.24474379 82.60808458 H 68.53875815 63.45563010 81.86941387 C 69.74867252 67.42019738 82.64192115 H 69.93105301 67.86427961 83.63282001 H 68.79680732 67.83632449 82.28174398 H 70.54460225 67.75850172 81.96648361 C 65.84692195 63.77088501 84.77387663 H 65.66864178 63.27933981 83.80775695 H 66.81887383 63.43166546 85.15503487 C 64.70971198 63.54860802 85.76242112 H 63.76129693 63.90915552 85.33595658 H 64.88818507 64.13434000 86.67743692 N 67.37226843 65.55679632 83.29680438 H 67.09874836 65.42094271 82.32682723 O 69.04229135 63.87200195 83.83080320 O 70.55351591 63.77686687 82.05109226 O 64.95178607 65.99701675 83.62988045 O 66.55654571 66.18532078 85.58076297 S 66.09961492 65.51920984 84.37625480 NAME = C17H26N2O10:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C17H26N2O10/c1-5-15(24)19-10-14(26-5)13(8-4-25-16(10)28-8)29-17-9(18-6(2)21)12(23)11(22)7(3-20)27-17/h5,7-14,16-17,20,22-23H,3-4H2,1-2H3,(H,18,21)(H,19,24)/t5-,7-,8-,9-,10-,11-,12-,13-,14-,16-,17+/m1/s1 # SMILES : OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@H]3[C@H]2O[C@H](C)C(=O)N3)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C # Smarts: Unknown # Reference code: WIMHEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.54741262 36.48759134 34.78652826 O 33.22710139 37.74980157 36.11941346 O 31.45616449 38.22786510 30.54946996 O 37.22573108 38.53130644 31.35715572 O 37.88495210 37.57654737 28.55464772 N 32.23472840 37.90856824 32.66468133 C 33.28319796 37.12438554 34.83950150 C 33.18712851 38.20956410 33.72278824 C 34.55147933 38.37067368 33.05717518 C 35.64687887 38.57195798 34.10040100 C 35.40580267 37.55361050 35.24577915 C 34.59114254 38.10566140 36.43218521 C 32.34427789 38.37870689 31.38155345 C 33.68367535 39.05403599 31.00445871 C 37.17200976 38.73841882 28.95749316 H 32.49570254 36.36179619 34.77144109 H 34.79324418 37.43838054 32.51773766 H 36.36862264 37.11815974 35.53277697 H 31.30887035 37.56120242 32.90648417 H 34.24820363 38.28135644 30.44282477 H 34.87128911 37.61860001 37.37589913 H 38.70872072 37.86235131 28.13058442 H 36.12563839 38.43139324 29.08958239 O 34.47176705 39.45178481 32.13613155 O 39.72029551 40.29776194 29.27811621 C 33.46889525 40.27223191 30.12719773 C 37.45885384 39.14508752 32.62600119 C 38.97146204 39.33437663 32.86672791 C 39.16846733 39.52969514 30.36128840 C 37.64571895 39.35758798 30.27516689 H 32.91517746 39.15737033 34.21927545 H 35.61316791 39.60722538 34.48674077 H 34.68245993 39.19604619 36.54456622 H 34.43666338 40.66046949 29.78537349 H 32.95051614 41.06276805 30.68457491 H 32.86115816 40.00126105 29.25770560 H 36.94003885 40.12771738 32.64944140 H 39.13802545 41.16628121 31.74423786 H 37.15405442 40.35412955 30.36268515 H 39.26664217 41.15751001 29.25266367 H 37.19661721 39.51480720 28.17446229 O 39.75699323 38.09658382 35.29650340 C 39.66773498 39.31697598 35.24837047 H 41.12079199 40.14134608 36.58271263 H 39.42874351 38.33536453 32.92069248 H 39.63220535 38.53661388 30.27165767 O 40.97823363 40.20395135 31.85879708 N 39.22938563 39.99278823 34.13260465 C 40.03629242 40.20461183 36.42462272 C 39.56763810 40.13581751 31.70765735 H 39.30905401 41.00315039 34.13330496 H 39.55003987 39.81596710 37.32672734 H 39.76015112 41.25843551 36.29167176 H 41.33134507 40.49094615 30.99845125 NAME = C29H24O:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C29H24O/c1-20-16-25(18-23-12-6-10-21-8-2-4-14-27(21)23)29(30)26(17-20)19-24-13-7-11-22-9-3-5-15-28(22)24/h2-15,18-20H,16-17H2,1H3/b25-18+,26-19+ # SMILES : C[C@@H]1C/C(=C\c2cccc3c2cccc3)/C(=O)/C(=C/c2cccc3c2cccc3)/C1 # Smarts: Unknown # Reference code: WINTOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.20819550 16.65518703 28.50121048 C 28.17835312 15.28790923 28.16436685 C 26.98147865 14.60704404 28.12432970 C 25.76420174 15.27153658 28.42064567 H 26.27387099 19.39757012 28.63550904 H 29.16040740 17.18262509 28.47847397 H 29.10978569 14.77576434 27.92337997 H 26.95279886 13.54882865 27.86071079 C 27.95316813 19.49717731 29.83100622 C 29.07620525 18.89068636 30.63040782 C 29.30798620 19.61399725 31.96160755 C 27.07262784 18.79374975 29.07568321 C 24.52277525 14.58487845 28.39074487 C 23.34555943 15.23395386 28.69173612 C 23.36638011 16.60134051 29.04417804 C 24.55759524 17.29636533 29.08542928 C 25.78664249 16.66502719 28.76456254 C 30.42493854 18.95783662 32.77308060 H 28.87680897 17.82233032 30.80014669 H 30.01897802 18.93493399 30.05255571 H 28.37298053 19.56098319 32.54667203 H 24.51891472 13.52617752 28.12686633 H 22.39888011 14.69455661 28.66457678 H 22.43456000 17.10998387 29.29125791 H 24.55643139 18.34483339 29.37979219 H 30.19711486 17.90438749 32.98664495 H 30.57442682 19.47028981 33.73344857 H 31.37990944 18.98843498 32.22645643 O 26.86418006 21.52124670 29.19737889 C 27.70645467 20.97565090 29.91514066 C 29.60650658 21.09039166 31.67809073 C 28.49636234 21.76623202 30.91739779 C 28.08684024 23.04389658 31.11777796 C 28.64732399 24.05163988 32.01167544 C 30.02170021 24.24275314 32.12257520 C 30.56542470 25.26108778 32.92966960 C 29.73778156 26.10127260 33.64153741 C 28.32901228 25.95395302 33.57194024 C 27.46105867 26.80510290 34.30384066 C 26.09390633 26.64798078 34.24076132 C 25.53956293 25.62185089 33.44437033 C 26.35671555 24.77571547 32.72323484 C 27.76764813 24.91907948 32.75070153 H 30.54814696 21.14067221 31.09895363 H 29.79941575 21.63327233 32.61504346 H 27.20935150 23.33389660 30.53261811 H 30.69421077 23.62237974 31.53229813 H 31.64711132 25.38638148 32.97665458 H 30.15379167 26.89337922 34.26574556 H 27.89983988 27.58851086 34.92371945 H 25.91258506 23.97688544 32.13109696 H 25.43870622 27.30919045 34.80769420 H 24.45787804 25.49392948 33.40382045 NAME = C21H25NO5:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C21H25NO5/c1-20(2)9-16(23)21(17(24)10-20)11-18(25)22-6-5-12-7-14(26-3)15(27-4)8-13(12)19(21)22/h7-8,19H,5-6,9-11H2,1-4H3/t19-/m1/s1 # SMILES : COc1cc2CCN3[C@H](c2cc1OC)C1(CC3=O)C(=O)CC(CC1=O)(C)C # Smarts: Unknown # Reference code: WITTAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.88134129 12.17000572 22.16281076 C 8.04896824 9.65225217 22.23690522 C 6.60523731 10.87877959 23.89145045 H 7.63944921 13.05495838 22.77771268 H 7.09686693 12.10023611 21.39673682 H 8.95796611 9.65921171 21.61770474 H 6.49010282 11.77554740 24.51713942 H 5.72906510 10.81072739 23.23078285 H 7.19151717 9.53169724 21.56054435 H 6.73476986 14.92613285 24.13770402 H 8.10075957 8.76429590 22.88159360 H 6.59274175 10.00253536 24.55465661 O 9.17147309 13.06931634 20.37238854 H 11.39925964 12.15907684 20.14345245 C 10.51614107 12.17152807 22.13316443 C 11.58512754 11.70776393 21.12808987 C 12.90491919 12.21339091 21.69444371 N 12.60852869 13.24344157 22.56083783 C 13.54585495 13.69175500 23.57191730 C 13.02762481 13.26885503 24.95038146 C 11.62921145 13.79958212 25.15128682 C 11.17570072 14.18043453 26.42479206 C 9.91843879 14.74650386 26.61700975 C 9.08953496 14.98956639 25.48919699 C 9.54329611 14.62017223 24.22817154 C 10.78869938 13.99082280 24.05202221 C 11.18950829 13.53422083 22.67324021 C 7.03804520 15.85565213 24.64768787 C 9.17931568 12.50183671 21.45270696 C 10.41939024 11.18400626 23.30855341 C 9.10400737 11.07797867 24.04144265 O 14.02358377 11.79580564 21.44195381 O 9.40293862 15.12962720 27.81660286 O 7.89465436 15.59036080 25.75171537 O 11.38729273 10.51054280 23.62290362 H 8.93182569 14.83154672 23.35269312 H 14.50664297 13.22162654 23.32816297 H 10.89628269 14.30508643 21.93636241 H 13.67096363 14.78534069 23.52445151 H 11.83898137 14.03494790 27.27606677 H 8.97374031 11.99129157 24.64677746 H 9.17436527 10.22640561 24.73043339 H 13.04636354 12.16944105 25.01084469 H 13.69046879 13.65125780 25.74018336 H 11.62933387 10.61915056 21.02310329 H 10.43561475 13.85178233 29.11787794 H 7.51025345 16.53249293 23.91783434 H 6.15163042 16.33937136 25.06911725 C 10.20401378 14.91929553 28.97511003 H 11.14321743 15.49315429 28.92691571 H 9.60410785 15.27690123 29.81742956 NAME = C30H24N4Si:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C30H24N4Si/c1-3-15-25(16-4-1)35(26-17-5-2-6-18-26,33-27-19-7-11-23-13-9-21-31-29(23)27)34-28-20-8-12-24-14-10-22-32-30(24)28/h1-22,33-34H # SMILES : c1ccc(cc1)[Si](c1ccccc1)(Nc1cccc2c1nccc2)Nc1cccc2c1nccc2 # Smarts: Unknown # Reference code: WIWDEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.44778470 43.57052689 22.29939433 H 22.91969937 45.81840513 23.25824094 H 20.40743048 46.51166907 29.56727575 C 23.66307762 39.75591989 30.10512222 H 23.09013836 39.04175834 30.69675048 C 25.07782629 39.68413964 30.09913172 C 25.81946561 38.72363320 30.82915374 H 25.28740405 37.98533553 31.43159199 C 27.19623491 38.73212958 30.77354990 H 27.78978309 38.00485795 31.32653305 C 27.84003857 39.70956831 29.98199627 H 28.93134396 39.73833814 29.92503224 Si 25.52414818 44.06314734 27.16553317 N 24.51587608 44.95999815 28.26879292 N 25.94055268 42.51147335 27.84168123 C 25.15077727 41.63288190 28.55847366 H 23.21883411 42.41805355 28.02203882 C 24.51589335 43.89492824 25.59726037 C 24.24629876 42.63510749 25.03758814 H 24.61724067 41.73547675 25.53099094 C 23.50688263 42.51784132 23.85916711 H 23.30496904 41.53158971 23.44031645 C 23.28896166 44.92267276 23.75837864 C 24.03060378 45.03660075 24.93405797 H 24.23958661 46.03064144 25.33551934 C 27.15708492 44.92376947 26.85343416 C 28.13362115 44.32823852 26.03461587 H 27.94260335 43.35460526 25.57798642 C 29.34799100 44.96726264 25.78514091 H 30.09390965 44.49029512 25.14879417 C 29.60459210 46.22064175 26.34583552 H 30.55248695 46.72246815 26.14998719 C 28.64363168 46.83053003 27.15367277 H 28.83963850 47.80972754 27.59146546 C 27.43027840 46.18689514 27.40393083 H 26.68586370 46.67130979 28.03760753 H 23.58047901 45.24774195 27.96637843 H 26.92786391 42.28219002 27.98962048 N 22.35411743 45.84684106 29.58663416 N 27.18934058 40.62391076 29.28225370 C 24.61194956 45.07444946 29.64242015 C 25.74356567 44.75570095 30.38710786 H 26.63859252 44.38900458 29.88690546 C 25.74848917 44.89326728 31.78940188 H 26.65499320 44.62692181 32.33338110 C 24.64512098 45.35152620 32.47988377 H 24.66184392 45.45385641 33.56503533 C 23.47142879 45.69076227 31.76289781 C 22.28584394 46.16555426 32.37486730 H 22.25846299 46.28857134 33.45894573 C 21.18550069 46.46347761 31.60081239 H 20.26139321 46.82924992 32.04719048 C 21.26841581 46.28510695 30.20162393 C 23.44644748 45.55203182 30.33914868 C 23.75987806 41.66398781 28.59158727 C 23.03413658 40.73372404 29.36183786 H 21.94582047 40.79823446 29.36303287 C 25.83126709 40.62406024 29.32725875 NAME = C22H36N2OSi2:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C22H36N2OSi2/c1-15-11-17(3)21(18(4)12-15)23-26(7,8)25-27(9,10)24-22-19(5)13-16(2)14-20(22)6/h11-14,23-24H,1-10H3 # SMILES : Cc1cc(C)cc(c1N[Si](O[Si](Nc1c(C)cc(cc1C)C)(C)C)(C)C)C # Smarts: Unknown # Reference code: WIYHOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.77516168 27.42839532 34.90114457 C 33.62355770 29.22916433 35.13217507 C 33.67328309 30.62321224 35.02385040 H 32.77453998 31.20929702 35.23105097 C 32.35567419 28.52542387 35.54076567 H 32.44697749 27.43836788 35.42266591 H 32.10815604 28.72388571 36.59466611 H 31.49678278 28.85782569 34.94059695 H 33.89166625 33.21480230 34.90278414 H 42.61929239 31.40809502 32.82903271 C 40.26392185 30.45074988 31.69958241 H 40.19363547 31.54643476 31.63734118 H 40.90686481 30.10399029 30.87913548 H 39.25382557 30.05112393 31.53849499 H 40.33204421 27.49829156 33.35556237 H 41.97293349 27.75927947 32.70683584 H 36.88321498 27.26385503 33.95763875 H 37.65679837 28.67760082 33.19337552 C 44.75159403 30.41558224 32.02632672 H 45.71900859 30.15041895 31.58388084 H 43.97059382 29.83772138 31.50809427 H 44.57013076 31.47785955 31.79106522 Si 38.67602761 31.35634432 34.99499410 Si 40.91763706 29.90582145 33.37095189 O 39.79374099 30.23543478 34.53203245 N 37.20758957 31.24049834 34.04294881 N 42.39717155 30.81330633 33.62398556 C 38.30811898 31.01421581 36.79283210 H 39.22892349 31.04893799 37.39041718 H 37.85982700 30.01924965 36.91738977 C 41.25909596 28.07382900 33.48010279 H 41.69114360 27.81462019 34.45610732 C 36.01909791 30.55567140 34.40172570 C 35.98593925 29.14704987 34.47408142 C 34.84404464 31.29624844 34.67367298 C 37.18210824 28.30776869 34.11255172 H 37.96291629 28.31704800 34.88650391 C 43.57167886 30.34641326 34.26672134 C 43.58793440 30.09428544 35.65490211 C 44.76673683 29.61423444 36.23865180 H 44.77041139 29.42424073 37.31459647 C 45.93633523 29.39885054 35.50814799 C 45.90484266 29.68759124 34.13961106 H 46.80574517 29.53841713 33.53940776 C 44.74908554 30.14726172 33.50737573 C 42.39026200 30.37265944 36.52327328 H 42.68163231 30.39285816 37.58054219 H 41.93526008 31.33870513 36.26512464 H 41.59634784 29.62006927 36.41300624 C 47.18460689 28.86783658 36.16351010 H 48.07396384 29.43996377 35.86442304 H 47.10986524 28.90952727 37.25750884 H 47.36783720 27.81852486 35.88564810 H 37.00319775 32.10820644 33.55271657 H 37.60035527 31.75033766 37.19732497 C 39.35396116 33.07649620 34.68016612 H 39.44050886 33.27945255 33.60281649 H 38.71468097 33.85276892 35.12228258 H 40.35990405 33.17220958 35.11014115 C 34.85998124 32.79948674 34.59972501 H 35.63444110 33.22955049 35.25370987 H 35.06375578 33.16833064 33.58030947 NAME = C23H23ClN2O4:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C23H23ClN2O4/c1-15(27)25-12-11-20(17-7-9-18(24)10-8-17)21(25)22(28)26-19(14-30-23(26)29)13-16-5-3-2-4-6-16/h2-10,19-21H,11-14H2,1H3/t19-,20-,21-/m1/s1 # SMILES : Clc1ccc(cc1)[C@H]1CCN([C@H]1C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C(=O)C # Smarts: Unknown # Reference code: WOBLAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.61298997 50.76955451 43.56799551 O 46.52506305 46.85052921 44.81302601 O 47.08081514 45.38900440 43.18980492 N 48.05057657 47.41001579 43.09552988 C 47.62656858 52.83013311 44.30882252 C 47.49451589 51.32302255 44.23142502 C 47.15135819 46.59212620 43.81464012 C 48.04289018 45.32622557 42.11308828 C 47.75379790 47.42565591 40.59884167 C 46.24629067 47.38714277 40.62895408 C 45.52105436 48.32902089 41.37571066 C 44.13015754 48.25468839 41.44723506 C 43.43967004 47.24922478 40.76834341 C 44.14891190 46.31858070 40.00797321 C 45.54060939 46.38988830 39.94085663 H 46.74229090 53.27444118 43.84462437 H 47.71790770 53.18880529 45.34298222 H 47.34785554 48.77849507 45.20249740 H 46.03719022 49.12718868 41.91111561 H 43.58722587 48.99169044 42.03869898 H 42.35253740 47.19462588 40.82573633 H 43.61870727 45.53671906 39.46380455 H 46.08776512 45.66542722 39.33367529 Cl 51.16094988 43.02902255 44.55121560 H 49.20210702 44.04031976 46.37912657 H 48.89599522 44.72235999 42.45343994 O 49.39852120 49.19071827 42.71565355 N 48.40870486 50.58778464 44.93171905 C 49.56853143 51.08525978 45.67849407 C 50.45267054 49.84580539 45.83049080 C 49.45054218 48.68023800 45.88716944 C 49.98207798 47.28865932 45.62207452 C 49.35702856 46.19140938 46.22978268 C 49.71349040 44.88180933 45.91605872 C 50.72506463 44.66067111 44.98258010 C 51.38846861 45.73099183 44.38377170 C 51.01425763 47.03408005 44.70799479 C 48.33224677 49.13504339 44.88546906 C 48.62207776 48.62350972 43.47184896 C 48.43976492 46.78201481 41.82810426 H 48.51822202 53.16590151 43.75956954 H 50.07775175 51.88928213 45.13179160 H 49.26012726 51.48391333 46.66071851 H 51.09065822 49.88601947 46.72157419 H 51.10131663 49.75708706 44.95020977 H 48.97712828 48.67390132 46.88089630 H 52.18607848 45.54530859 43.66652992 H 51.52352455 47.85696493 44.20885381 H 49.52666974 46.88386160 41.71351510 H 48.11353083 48.46068456 40.53147615 H 48.13024900 46.89707263 39.70985857 H 48.54229048 46.36196378 46.93370859 NAME = C21H35OP:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C21H35OP/c1-13(2)16-11-17(14(3)4)21(18(12-16)15(5)6)23-20-10-8-7-9-19(20)22/h11-15,19-20,22-23H,7-10H2,1-6H3/t19-,20-,23-/m1/s1 # SMILES : O[C@@H]1CCCC[C@H]1Pc1c(cc(cc1C(C)C)C(C)C)C(C)C # Smarts: Unknown # Reference code: WOJSET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.12338348 47.35394090 53.55843582 C 50.75175400 46.93086093 56.59925695 H 46.43092452 46.96282978 51.86472235 H 47.00977012 46.30515096 53.39584406 H 44.52821419 46.43637002 53.44247305 H 45.66445309 46.89153548 55.60461414 H 50.23269475 46.40577023 55.78585072 H 50.33965812 46.57523721 57.55427128 H 51.80785461 46.62833943 56.56820448 C 49.66904391 50.53424532 50.70273523 H 49.28124281 49.50716411 50.72933088 H 50.63032251 50.51352967 50.16985089 H 48.97703684 51.14290098 50.10383596 P 48.48259835 50.39798433 54.82704005 O 46.14939900 49.32485357 56.65715902 C 47.48378603 48.80607453 54.64245919 C 47.38095384 48.42339596 53.15543952 C 45.22138022 47.73292786 55.04051543 C 46.08835257 48.97656242 55.26602838 C 50.16369307 49.81112407 54.30938695 C 50.63422397 50.23902352 53.04322945 C 51.91652103 49.86470912 52.62492371 C 52.75535613 49.07716441 53.40957220 C 52.26984040 48.64721357 54.64664337 C 50.99521126 48.98363680 55.11031204 C 50.57738966 48.45287317 56.47679047 C 51.30707828 49.20102022 57.60524546 C 49.80102751 51.11738136 52.11716201 C 50.34111083 52.55634021 52.09291979 H 48.67125927 50.35273549 56.23687834 H 46.50880258 48.55916012 57.13457132 H 47.99933454 47.98492339 55.17339761 H 48.38896429 48.25824750 52.74949884 H 46.95317896 49.26992675 52.59077315 H 44.57935492 48.14528370 53.01557702 H 44.22599108 47.91401286 55.47101106 H 45.59856972 49.84616005 54.79541466 H 52.27934711 50.19985179 51.65091604 H 52.90589168 48.02139919 55.27544678 H 49.50670412 48.65906256 56.60073924 H 51.12649895 50.28223861 57.53969551 H 50.96333278 48.85581741 58.59080997 H 52.39361567 49.04180016 57.55212732 H 48.78820566 51.17049538 52.54300054 H 51.36760490 52.59345467 51.70011717 H 50.35339336 52.98374467 53.10438316 H 49.71328756 53.19803517 51.45853507 C 54.29619771 47.18195461 52.74483762 H 54.20815970 46.65562465 53.70613168 H 55.27997859 46.93595499 52.32087400 H 53.52403758 46.78218693 52.07439822 C 54.14320752 48.70163768 52.92207692 C 55.24151472 49.27413162 53.83332693 H 54.26259502 49.16448833 51.92861559 H 56.23882543 49.05888930 53.42448658 H 55.19421155 48.83653315 54.84085997 H 55.14102329 50.36238708 53.93811272 NAME = C32H34:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C32H34/c1-19-9-11-27(13-21(19)3)29-15-23(5)25(7)17-31(29)32-18-26(8)24(6)16-30(32)28-12-10-20(2)22(4)14-28/h9-18H,1-8H3 # SMILES : Cc1cc(c2ccc(c(c2)C)C)c(cc1C)c1cc(C)c(cc1c1ccc(c(c1)C)C)C # Smarts: Unknown # Reference code: WONHAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.03726455 21.53789048 24.14349244 H 25.23982420 20.86438000 24.98476724 H 23.97744840 21.83062810 24.19496125 H 25.15719674 20.95994279 23.21434847 C 26.43620179 28.57281562 27.36103923 C 25.83803417 27.31850213 27.19298645 H 24.75845250 27.26563578 27.03969551 H 26.07635745 25.18234305 27.08374378 C 25.87115587 23.74672486 23.19856358 H 26.70308639 25.60171990 22.52260719 C 25.60437086 29.82557198 27.30539826 H 25.68227358 30.41286128 28.23299324 H 25.92382409 30.48902562 26.48672636 H 24.54529858 29.58833500 27.14774091 C 24.88094988 23.66915046 22.06772792 H 24.96706588 24.54118208 21.40858705 H 25.03182629 22.76796441 21.45397798 H 23.84445558 23.62723377 22.43577862 C 29.61453830 22.86515823 26.53581945 C 26.89941645 22.86515823 25.19109829 H 29.56525293 22.09487115 25.76369779 H 26.94870183 22.09487115 25.96321995 C 30.56444291 22.73436384 27.54993481 C 31.47669020 21.53789048 27.58342531 H 31.27413056 20.86438000 26.74215050 H 32.53650635 21.83062810 27.53195650 H 31.35675800 20.95994279 28.51256927 C 27.96545843 26.18379228 27.40620617 C 28.54849632 26.18379228 24.32071158 C 28.56052980 27.44036638 27.58959238 C 27.95342495 27.44036638 24.13732536 H 29.64446784 27.49501013 27.69922782 H 26.86948690 27.49501013 24.02768993 C 27.82968433 28.62876102 27.57465640 C 28.68427042 28.62876102 24.15226135 C 30.07775296 28.57281563 24.36587851 C 30.67592058 27.31850214 24.53393130 H 31.75550225 27.26563578 24.68722223 C 26.57819131 26.13948504 27.21722019 C 29.93576344 26.13948504 24.50969756 H 30.43759730 25.18234305 24.64317397 C 28.81563396 24.97037856 27.41343600 C 27.69832079 24.97037856 24.31348175 C 28.73776407 23.95591134 26.43282489 C 27.77619068 23.95591134 25.29409286 C 30.64279888 23.74672486 28.52835417 C 29.76955278 24.83037447 28.43320525 C 26.74440197 24.83037447 23.29371250 H 29.81086835 25.60171990 29.20431056 C 28.53918308 29.94076062 27.77622825 C 27.97477167 29.94076062 23.95068950 H 29.62476140 29.79434457 27.82594091 H 26.88919335 29.79434457 23.90097683 H 28.33239875 30.65124345 26.96281545 H 28.18155600 30.65124345 24.76410230 H 28.22304302 30.43447484 28.70832706 H 28.29091173 30.43447484 23.01859069 C 30.90958389 29.82557198 24.42151949 H 30.83168117 30.41286128 23.49392451 H 30.59013065 30.48902562 25.24019139 H 31.96865616 29.58833500 24.57917684 H 32.66949917 23.62723377 29.29113913 C 31.63300487 23.66915046 29.65918983 H 31.54688887 24.54118208 30.31833070 H 31.48212846 22.76796441 30.27293977 NAME = C29H23OP:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C29H23OP/c30-29(23-12-4-1-5-13-23)26-20-10-14-22-15-11-21-27(28(22)26)31(24-16-6-2-7-17-24)25-18-8-3-9-19-25/h1-21,29-30H/t29-/m0/s1 # SMILES : O[C@H](c1cccc2c1c(ccc2)P(c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: WUCBIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.46643631 19.30278124 19.39885328 C 15.69585698 18.32344054 20.36732596 C 16.88228680 18.32443807 21.10166275 C 17.84028966 19.31483072 20.86988481 C 17.60658518 20.30255994 19.91533812 C 17.73778701 19.88675985 16.37593920 H 12.89342183 19.94845081 14.73156223 H 15.09928110 20.21553264 15.79328997 H 14.53898810 19.29443455 18.82661421 H 14.94313972 17.55508319 20.54576610 H 17.05857662 17.56005176 21.85827177 H 17.55836680 19.12012967 17.12917483 P 16.17208572 21.68349251 17.97510838 O 15.30358304 24.18292676 19.67060046 C 14.54597717 23.05265835 20.11137712 C 14.24591921 23.17264945 21.59208061 C 13.29668520 22.86207590 19.24849361 C 12.13526065 23.48265015 19.67930074 C 10.92085497 23.39587252 18.97773992 C 10.86390770 22.63936918 17.83376935 C 11.89882788 21.20365667 16.16293588 C 12.98540217 20.55612831 15.63149936 C 14.24012020 20.70320666 16.25025730 C 14.42553033 21.45775916 17.40192614 C 13.29044381 22.10831658 18.02232791 C 12.01951214 21.98389376 17.34015074 C 17.17787148 21.16305087 16.53042077 C 18.75014921 20.56206527 14.28281815 C 18.19728634 21.83693315 14.42944427 C 17.42689032 22.13803182 15.55075186 H 15.16543602 22.14555006 20.02421759 H 15.89358798 23.82790095 18.96927122 H 14.75828060 25.25257141 21.73376775 H 12.16675175 24.04636794 20.61099364 H 10.03526936 23.90595239 19.35614838 H 9.92952998 22.52296102 17.28296471 H 10.91850710 21.13360741 15.68928858 H 18.37678593 22.60185571 13.67383233 H 17.00950856 23.13917391 15.67150136 C 14.40217726 24.37994657 22.27824634 C 14.11515176 24.45625737 23.64359591 C 13.67770593 23.32731783 24.33633324 C 13.53282355 22.11438482 23.65704513 C 13.81605416 22.03921825 22.29510824 H 14.23832123 25.40418778 24.16827351 H 13.45723770 23.38799203 25.40216047 H 13.20380865 21.22347850 24.19250465 H 13.70596848 21.08982030 21.76730835 C 18.52280443 19.59172145 15.25970245 H 18.76612072 19.32606436 21.44507895 H 18.95461077 18.59638431 15.15208026 H 18.34612121 21.08858438 19.75389636 H 19.36214587 20.32864487 13.41163466 NAME = C22H28N2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C22H28N2/c1-17(2)21(23-15-19-11-7-5-8-12-19)22(18(3)4)24-16-20-13-9-6-10-14-20/h5-14,17-18H,15-16H2,1-4H3/b23-21-,24-22- # SMILES : CC(/C(=N/Cc1ccccc1)/C(=N\Cc1ccccc1)/C(C)C)C # Smarts: Unknown # Reference code: WUGLAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 1.16436878 11.02592387 18.91063674 H 0.18258801 11.24504693 19.32857186 C 1.37932795 11.08219966 17.53334759 H 0.55400921 11.33849005 16.86834557 C 2.64379053 10.81459747 17.00433169 H 2.81032581 10.86172576 15.92816572 C 3.69483842 10.49338844 17.86439813 H 4.68817253 10.29052268 17.46344480 C 3.47912270 10.44159893 19.24236357 H 4.30722139 10.20176202 19.91226684 N 0.99988756 11.57027099 21.72443649 C 1.27141820 12.44373120 22.61702879 C 2.00025659 10.61416619 21.27846897 H 2.97634591 10.70523994 21.78657089 H 1.60921341 9.61022178 21.52286220 C 0.20688638 13.45513705 23.02470374 H 0.65144093 14.45098966 22.84179568 C -1.06550735 13.34082124 22.18726031 H -1.77756756 14.12503565 22.47834609 H -0.85169176 13.44105534 21.11637508 H -1.54738984 12.36524132 22.33277099 C -0.08967017 13.36567028 24.53364782 H 0.81449090 13.47649981 25.14583039 H -0.79450089 14.15430516 24.82771829 H -0.54485120 12.39793969 24.78627975 C 2.24372671 10.67917849 24.69764227 H 1.26885481 10.57107523 24.19053067 H 2.81862799 9.76220219 24.47575404 H -0.33512687 9.93093083 28.52809730 C 0.82391217 10.27165151 26.74217293 H 0.05913872 9.85950372 26.08089594 N 3.04498715 11.79683838 24.22609754 C 2.61435987 12.58098974 23.31337735 C 2.01599344 10.75890297 26.19497887 C 2.98046464 11.30248697 27.05227398 H 3.90156377 11.69801868 26.62602645 C 2.75667624 11.34895669 28.42853789 H 3.51551348 11.77666144 29.08450231 C 1.56765986 10.85341834 28.96793960 H 1.39372519 10.89320295 30.04323088 C 0.60032758 10.31349148 28.11919910 C 3.46815244 13.76636805 22.87916940 C 3.76944026 13.70659785 21.36977366 H 2.85791473 13.63307239 20.76291509 H 4.31108874 14.60863213 21.05648273 H 4.39825120 12.83787004 21.13022247 H 5.39878373 13.03795857 23.57637700 H 2.84519249 14.66423561 23.04852754 C 4.74315243 13.90854217 23.70837258 H 5.29421239 14.80660396 23.39760169 H 4.51924227 13.98726632 24.77895664 NAME = C29H18N2O6:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C29H18N2O6/c32-28-24-13-18(16-3-1-5-20(11-16)30(34)35)7-9-22(24)26-15-27(28)23-10-8-19(14-25(23)29(26)33)17-4-2-6-21(12-17)31(36)37/h1-14,26-27H,15H2/t26-,27-/m1/s1 # SMILES : O=C1[C@@H]2C[C@H](c3c1cc(cc3)c1cccc(c1)N(=O)=O)C(=O)c1c2ccc(c1)c1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: WUHGIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 55.59260225 57.14437413 72.88139779 O 56.36174936 58.28524664 61.06361434 O 56.80651473 57.46861537 59.08579836 N 55.74694669 57.93185172 71.94654493 N 57.10555640 58.10291295 60.09894789 C 57.05473539 58.62672719 71.84571821 C 58.03055876 58.36745948 72.80455522 H 57.82172662 57.66865110 73.61060751 C 59.25188789 59.02767842 72.68847020 C 58.46681385 58.69305316 60.15922873 C 59.33429638 58.49289788 59.08842531 H 59.00298468 57.91846325 58.22708589 O 57.87462278 63.39380908 64.53756574 C 59.19959673 62.94111238 67.43693103 C 57.93729174 62.84167909 68.03222282 H 57.12760393 63.47933159 67.67679793 C 57.70790785 61.94994581 69.07351887 H 56.72135533 61.91603752 69.53612429 C 58.73376818 61.11672308 69.56020923 H 58.60385592 61.73212877 62.84439212 C 58.99749461 63.22679645 64.98629137 H 58.78568862 64.78060535 66.41891790 C 58.48820882 60.17260997 70.67306874 C 57.25966558 59.50790018 70.79006139 H 56.46470881 59.64355569 70.06015968 C 58.82841093 59.41733339 61.28925868 H 58.11128224 59.51848729 62.10085365 H 60.03230780 58.85307282 73.42804332 C 60.60937188 59.04808086 59.16791065 H 61.30735013 58.91760137 58.34184869 O 62.52115784 61.46764911 67.71285244 C 59.99073605 61.20906891 68.95815497 H 60.81449445 60.56725796 69.27047810 C 60.23109371 62.10142370 67.90710483 C 61.58654101 62.13144010 67.29092329 C 61.75031530 63.03616545 66.05395962 H 62.82233745 63.25973144 65.98263164 C 61.32140295 62.25057138 64.83357507 C 62.21765667 61.38911361 64.19176792 H 63.23061193 61.28618110 64.58168424 C 61.82760820 60.65602618 63.07698477 H 62.54188193 59.97712905 62.61056880 C 60.52112081 60.75300655 62.56073554 C 59.62347538 61.60500456 63.20859114 C 60.00567545 62.34447698 64.33361350 C 59.43915509 63.90748348 66.29719177 C 60.91401176 64.30837843 66.21363320 H 61.20819310 64.85285731 67.12286718 H 61.08443762 64.98027046 65.35972405 C 59.47776817 59.91820200 71.63982166 H 60.43118301 60.44248945 71.57887740 C 60.11189220 59.97540060 61.36988214 C 60.99321448 59.77892276 60.29174579 H 61.98618480 60.22713800 60.32412623 NAME = C8H12O4(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H12O4/c9-4-1-5-6(10)3-12-7(2-4)8(5)11/h5-8,10-11H,1-3H2/t5-,6-,7-,8-/m0/s1 # SMILES : O=C1C[C@@H]2OC[C@@H]([C@H](C1)[C@@H]2O)O # Smarts: Unknown # Reference code: ARUCEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.04488285 17.87945769 24.45966367 H 23.29090852 18.48862148 24.47755449 H 24.79819168 18.03761992 28.41534417 C 26.69785131 17.40846917 27.61707980 H 27.05916149 17.03492832 28.58738059 C 25.48583670 16.50883847 25.74587010 H 24.98420713 15.57635883 25.46164231 H 26.24593609 16.72165804 24.97292867 C 24.47665353 17.65758520 25.80309664 H 23.62413499 17.33635428 26.42998698 O 26.12274279 19.65197292 28.50717616 H 26.30237666 19.41376528 29.42953517 C 25.62163436 18.48976308 27.83492169 C 25.10184483 18.91087462 26.45895164 H 24.30526950 19.66028210 26.60095824 C 26.22472380 19.54290075 25.61509869 H 25.89747931 19.73149098 24.58568250 H 26.48524354 20.51652803 26.06102217 C 27.52045590 18.74722886 25.56291999 C 27.88473494 17.95793010 26.81390495 H 28.59104240 17.16190109 26.54627054 O 28.26248081 18.78576942 24.59653447 H 28.42285899 18.66738631 27.46465254 NAME = C23H30P2:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C23H30P2/c1-23(2,3)22(24-19-13-7-4-8-14-19)25(20-15-9-5-10-16-20)21-17-11-6-12-18-21/h5-6,9-12,15-19H,4,7-8,13-14H2,1-3H3 # SMILES : CC([C](P(c1ccccc1)c1ccccc1)[P]C1CCCCC1)(C)C # Smarts: Unknown # Reference code: WUJMIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.81583611 14.55384418 26.09670065 C 33.96331476 13.43862262 26.21091101 H 33.42702158 12.82295134 26.95484735 H 34.24394252 12.76420239 25.39154705 C 33.02713826 14.53703801 25.68969321 H 33.52337184 15.06100116 24.85674074 H 32.11826835 14.08029357 25.26958614 C 32.66432615 15.54738417 26.78243274 H 32.05863217 15.04665100 27.55748133 C 34.85018230 15.04250828 27.96627523 H 34.35118547 14.51097390 28.79565312 H 35.75795637 15.49546386 28.39102110 H 32.03522949 16.34931992 26.36789313 C 33.92061714 16.13895146 27.43031660 H 33.64655976 16.82480674 28.24623807 H 34.46871756 16.74191333 26.68646884 C 35.21814154 14.16454271 22.57141443 H 34.74767273 15.03475206 22.11252290 C 34.78910259 12.88021815 22.23623236 H 33.98832666 12.73919926 21.51078317 C 35.39883881 11.77624228 22.83775342 H 35.07604821 10.76629001 22.58381920 P 36.24492360 12.68880281 27.65534221 P 38.29728468 13.33782216 25.26013556 C 37.71835420 12.53899985 26.83297789 C 38.77487248 11.56757209 27.40592371 C 39.02831870 10.42541572 26.39516862 H 39.80353905 9.74695911 26.77938865 H 39.36640210 10.81482779 25.42573764 H 38.11140886 9.84143800 26.23487341 C 40.08883639 12.34935588 27.63569380 H 40.87094885 11.66964518 28.00320819 H 39.94646274 13.14426382 28.37970819 H 40.45516154 12.80944751 26.70719908 C 38.35058910 10.93607429 28.74241171 H 39.15161701 10.27481027 29.10227154 H 37.43647570 10.33589698 28.64144576 H 38.16588539 11.69675815 29.51297143 C 38.50208241 15.11867191 25.65405983 C 38.37382222 15.66118538 26.93978880 H 38.06231253 15.02064988 27.76408380 H 39.10019143 15.54739647 23.61629925 C 36.85157626 13.24959079 24.12181539 C 36.23824351 14.34954336 23.50590330 H 36.54228411 15.36261911 23.76874683 C 36.42501744 11.95907240 23.76185305 H 36.89556662 11.08792622 24.21903582 C 38.64128862 17.01076783 27.17465526 H 38.53356184 17.41204549 28.18288211 C 39.03960148 17.84339830 26.12891211 H 39.24286470 18.89825918 26.31240199 C 39.19175999 17.31044820 24.84613903 H 39.51933797 17.94708069 24.02391744 C 38.94352843 15.95924453 24.61464665 NAME = C22H42Cl2P4:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C22H42Cl2P4/c1-19(2,3)21-25(17-13-9-7-10-14-17)26(23)22(20(4,5)6)27(21,28(21,22)24)18-15-11-8-12-16-18/h17-18,27-28H,7-16H2,1-6H3/t21-,22+,25-,26+/m1/s1 # SMILES : ClP1P(C2CCCCC2)[C@]2([P@]3([C@]1(C(C)(C)C)[P@@]23C1CCCCC1)Cl)C(C)(C)C # Smarts: Unknown # Reference code: WUJNIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.96961022 36.47631652 32.55176639 H 34.28289565 38.11477371 32.47876080 C 35.66138266 37.69626835 34.99882106 C 34.24259251 37.25731709 34.49031917 C 33.16596614 38.29311647 34.88150776 H 33.42327448 39.30084857 34.52792933 H 33.01980544 38.34535460 35.96779110 H 32.20658117 38.00940933 34.42623365 C 33.85314646 35.90657117 35.12474614 H 33.84056738 35.96289391 36.22056722 H 34.54589581 35.10124573 34.84923947 H 32.84752462 35.61750476 34.78843041 C 34.19072560 37.13123546 32.95663287 H 39.12959791 33.13867842 32.08394605 H 37.69025473 41.51066273 33.02928013 C 39.33272275 40.70689529 31.85812714 H 39.88100817 41.66046846 31.87202262 H 40.08979856 39.91155470 31.96348084 C 38.58972744 40.53251488 30.53131702 H 37.92806445 41.40003494 30.36688568 H 39.30076930 40.52083113 29.69226329 C 37.75133516 39.25206342 30.53752111 H 38.42123271 38.37555159 30.56837239 H 37.17065559 39.16460572 29.60721249 C 36.79987358 39.19334972 31.74060871 H 36.24673555 38.24813624 31.71715499 H 36.04703484 39.99677820 31.65964222 H 37.17768379 36.64523931 32.63669105 C 36.85446636 34.53893943 33.00017295 H 35.76134857 34.61279556 33.08187789 C 37.23640695 34.05826651 31.59457447 H 36.75468481 33.09074557 31.38870331 H 36.83844646 34.76767546 30.84809564 C 38.75497863 33.94604636 31.43203928 H 39.01151269 33.65728942 30.40192786 C 39.44997761 35.25851383 31.80595984 H 39.18230495 36.03519580 31.06840997 H 40.54297545 35.14451103 31.75120667 Cl 35.86193476 36.96973636 38.12901577 Cl 39.33873689 37.00266378 37.43824266 P 35.63346340 38.50625611 36.71360337 P 38.56872845 37.87562329 35.66642057 P 36.34867940 39.42452585 34.51658830 P 37.01398325 36.35661256 35.11469439 C 37.31638637 39.16326282 36.18004276 C 37.84138302 40.38867652 37.01055413 C 37.65522600 40.08805784 38.51424620 H 38.04972881 40.92492156 39.10735057 H 38.18146674 39.17563127 38.81747844 H 36.59304140 39.97345820 38.77345234 C 37.04003576 41.65997237 36.67341332 H 35.96135542 41.50850786 36.81495100 H 37.19817425 41.98082067 35.63534293 H 37.35590206 42.48004305 37.33374065 C 39.33749138 40.66835646 36.77467340 H 39.56190389 40.91584708 35.73051923 H 39.96680034 39.81714331 37.06459889 H 39.64356348 41.52848508 37.38679425 C 37.56277090 39.34535497 33.06491799 H 38.26017877 38.50309728 33.17811538 C 38.37845523 40.64870454 33.05868092 H 38.95678116 40.73798001 33.98526176 C 37.52612098 35.88209709 33.34650704 H 37.16241487 33.78865025 33.74785651 C 39.05214398 35.74519096 33.20602988 H 39.54735701 36.70324234 33.41947704 H 39.42542160 35.03506593 33.96454185 NAME = C29H25BrFNO3:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C29H25BrFNO3/c30-25-10-5-11-26-27(25)29(28(33)32(26)17-19-12-14-21(31)15-13-19)24-9-4-6-20(24)16-23(35-29)18-34-22-7-2-1-3-8-22/h1-3,5-8,10-15,23-24H,4,9,16-18H2/t23-,24+,29+/m0/s1 # SMILES : Fc1ccc(cc1)CN1c2cccc(c2[C@]2(C1=O)O[C@H](COc1ccccc1)CC1=CCC[C@@H]21)Br # Smarts: Unknown # Reference code: WUKRIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 11.66835109 29.27850379 39.41579599 O 14.70003966 28.37870742 32.94172864 O 15.73875727 30.68217224 31.19501591 O 17.39566693 29.20490041 29.38629845 N 15.61821782 29.83200874 34.48718385 C 15.06805985 29.49942158 33.26025131 C 14.99538456 30.80167041 32.40902684 C 13.51239223 31.18520442 32.10785567 H 13.57245777 32.21365679 31.71837934 C 12.49746206 31.08476652 33.27620734 H 12.97783313 30.85128291 34.23490812 H 12.00149231 32.05252475 33.41494568 C 11.47019104 29.99324253 32.86585719 H 10.43337777 30.35771644 32.93351414 H 11.52312337 29.10894116 33.52260975 C 11.86085148 29.62840005 31.45984446 H 11.31655020 28.89149620 30.86839320 C 12.96684167 30.26197045 31.05164199 C 13.77878636 30.09710881 29.81241507 H 13.78467610 31.03753204 29.23306644 H 13.37746478 29.30221314 29.16872866 C 15.22671813 29.75514945 30.21525557 H 15.25421156 28.73504365 30.62901539 C 15.67477166 31.80474954 33.30994914 C 16.55190808 31.87469662 35.60031620 H 16.76006005 31.39092696 36.55148749 C 15.97297752 31.18610963 34.54018208 C 16.17186360 29.84535908 29.03507672 H 16.34665434 30.90669174 28.78762081 H 15.71628162 29.34558370 28.16178354 C 15.77644953 28.85996186 35.56078798 H 16.76826369 28.98794302 36.01640021 H 15.75368232 27.87752952 35.06911583 C 14.68733049 28.95621197 36.60794154 C 14.97275530 29.35230875 37.91759045 H 16.00166166 29.57614683 38.20379920 C 13.96300361 29.46183948 38.87553597 H 14.17467824 29.76967930 39.89801477 C 12.65953143 29.17058375 38.49620607 C 12.33696450 28.76664926 37.20455529 H 11.30326469 28.53727373 36.95102485 C 13.36009547 28.65812714 36.26612054 H 13.12646113 28.33004247 35.25286448 Br 15.67845866 34.06882861 31.51182037 C 16.00127170 33.14281621 33.14906685 C 16.59944523 33.86149721 34.19296982 H 16.85359055 34.90937647 34.05053844 C 16.86051160 33.22482375 35.40373229 H 17.31719271 33.79325799 36.21340833 C 19.44233469 29.73875967 26.34952117 H 19.37308367 30.19294379 25.36070246 C 20.62138774 29.11428237 26.74894383 H 21.47943870 29.07576629 26.07920140 C 18.41131734 29.21559828 28.47319530 C 18.33334754 29.79567410 27.19976714 C 20.68956898 28.53766255 28.02237654 H 21.60533670 28.04549674 28.35060224 C 19.59730181 28.58538360 28.88033608 H 19.63536133 28.14258237 29.87489413 NAME = C24H25NO3:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C24H25NO3/c1-12-6-8-18-16(10-12)24(4,5)17-11-27-19-9-7-15-22(26)13(2)14(3)28-23(15)20(19)21(17)25-18/h6-10,17,21,25H,11H2,1-5H3/t17-,21-/m1/s1 # SMILES : Cc1ccc2c(c1)C(C)(C)[C@H]1[C@@H](N2)c2c(OC1)ccc1c2oc(C)c(c1=O)C # Smarts: Unknown # Reference code: WUPFET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 55.37890836 50.47068357 45.03566653 C 54.91477678 48.40615356 45.35979814 C 55.19726360 47.29294430 46.16431219 H 54.71054436 46.33811288 45.95710908 C 53.93056046 48.32007902 44.22252191 H 53.95011832 49.22976797 43.60880244 H 54.14661734 47.46784519 43.56221290 H 52.89988225 48.19098598 44.58695919 H 55.39429997 52.05725848 47.76618067 C 60.97277597 49.34858694 48.32646630 C 59.89853244 49.27785809 49.22110097 C 60.17141827 48.78007847 50.50769152 C 61.44263754 48.36167914 50.91181152 C 62.49269333 48.45856658 49.97877637 H 63.48189154 48.13291684 50.29857859 C 62.26987149 48.94533161 48.70874407 H 63.07238867 49.02684557 47.97726996 C 59.50627311 50.03821628 46.57679075 H 59.63761955 50.67125209 45.69425829 H 59.09558384 49.06868881 46.25118877 C 56.48209483 49.72348533 46.72058736 C 56.09382001 47.37776188 47.22024728 H 56.30350409 46.49602211 47.82936947 C 56.74052865 48.59037501 47.52424673 C 58.52073721 49.77423702 48.84897279 H 58.14719792 50.36883440 49.70012360 N 57.60463942 48.65771946 48.60231095 O 60.84762191 49.82985241 47.06507166 H 57.86216176 47.77491364 49.02505921 C 59.26913141 48.26186558 52.64134496 C 60.46225187 47.82722643 53.12982725 C 61.65905481 47.84775151 52.27184024 C 57.97121195 48.32221036 53.37419391 H 57.66592641 49.36784410 53.52953281 H 57.17819716 47.83788366 52.78758012 H 58.03971363 47.83387733 54.34960335 C 60.62614791 47.32313519 54.53756530 H 59.98160213 46.45821793 54.74759001 H 61.66929602 47.01385589 54.66938093 H 60.40231946 48.09805281 55.28406584 O 59.10186529 48.72632244 51.36246903 O 62.76800671 47.46428037 52.66617175 C 58.60218740 50.68960387 47.61971714 H 59.07647991 51.63050571 47.94269416 C 57.18355353 51.03103268 47.07107574 C 57.30772897 51.98667519 45.87087207 H 56.32840782 52.39227139 45.58659606 H 57.94648052 52.84206027 46.13371193 H 57.73220479 51.50107476 44.98336905 C 56.36970242 51.75633266 48.16991992 H 56.17722809 51.11320926 49.03714341 H 56.89280088 52.66041759 48.51722243 NAME = C31H30N2O4:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C31H30N2O4/c1-3-37-31(36)28-27(34)20-26(22-12-6-4-7-13-22)33(29(28)24-15-8-5-9-16-24)30(35)21(2)32-19-18-23-14-10-11-17-25(23)32/h4-19,21,26,29,34H,3,20H2,1-2H3/t21-,26-,29-/m0/s1 # SMILES : CCOC(=O)C1=C(O)C[C@H](N([C@H]1c1ccccc1)C(=O)[C@@H](n1ccc2c1cccc2)C)c1ccccc1 # Smarts: Unknown # Reference code: WUPJOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.32251975 35.03017219 22.87088438 C 42.75019595 33.09309083 23.80868979 C 43.10605693 31.76248675 23.42088881 C 42.82965901 30.48514821 23.93709507 C 43.34462168 29.36750475 23.29122943 H 43.13862143 28.37226590 23.68519212 C 44.12900465 29.50098911 22.12881690 H 44.52208715 28.61088475 21.63760693 C 44.41811265 30.75106591 21.59069553 C 43.91004919 31.87524260 22.24755850 C 43.91450742 34.62856509 19.90461637 H 43.55108472 35.52160367 20.42698484 H 44.48948928 34.96330554 19.03029856 H 43.05303841 34.04650524 19.55575429 N 44.03094737 33.22633738 21.95182347 H 42.14604248 33.38745971 24.65977281 H 42.21833938 30.37615075 24.83358539 C 47.36239411 33.66598225 19.47132163 H 46.51919248 33.84667303 18.78549475 C 48.64115280 34.05631510 18.68704156 H 48.56887783 33.65833690 17.66840759 H 49.51100710 33.57222712 19.15784445 C 48.86859340 35.52936842 18.65155295 C 48.21160475 35.52492985 21.03372145 C 45.97609608 34.61797066 21.33204710 C 44.78510165 33.76782000 20.83333209 H 45.14279840 32.89701933 20.27691562 H 45.02356869 30.82995120 20.69053283 C 47.41505063 32.17266667 19.76501582 C 46.95844435 31.27782269 18.78915599 H 46.51831301 31.66386963 17.86700238 C 47.05068570 29.89977054 18.98788731 H 46.68382149 29.21599010 18.22264169 C 47.59628400 29.40200241 20.17230442 H 47.65802612 28.32673830 20.33716262 C 48.04679371 30.28940636 21.15055552 H 48.46007601 29.90933924 22.08434684 C 47.96093859 31.66684105 20.94886178 H 48.31072060 32.35047212 21.72079242 C 49.30313874 34.90808286 21.90955619 C 48.94780779 34.40227446 23.17018007 H 47.91211234 34.47639878 23.50355335 C 49.90514212 33.81408434 23.99421556 C 51.23560702 33.72547645 23.57581857 C 51.60028642 34.24302494 22.33376194 H 52.63737648 34.19024648 22.00193073 C 50.63989866 34.83492452 21.50954169 H 50.93920596 35.25065879 20.54694569 N 47.17278724 34.52448987 20.65719405 O 45.81677930 35.38720375 22.27964092 H 49.61153454 33.42671841 24.97000494 H 51.98408997 33.26365813 24.21950594 C 48.68592120 36.24809640 19.80235543 H 47.66778123 36.23673991 21.66697817 C 48.94896055 37.66972940 19.77130080 C 49.01879292 39.72386588 20.97403484 H 48.34930640 40.20866487 20.24972256 H 50.05207458 39.90288965 20.64566451 C 48.77439857 40.19883551 22.38913135 H 49.44908079 39.69948552 23.09586654 H 48.95178879 41.28063585 22.45071580 H 47.74056778 40.00211113 22.69979384 O 49.25441658 36.05455540 17.49244112 H 49.37520359 37.04535824 17.69770105 O 49.32175255 38.27416288 18.74587171 O 48.76756171 38.29286801 20.95000048 NAME = C22H21NO7:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H21NO7/c1-27-20(24)19(21(25)28-2)17-12-23(22(26)29-3)18-10-9-15(11-16(17)18)30-13-14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3 # SMILES : COC(=O)C(c1cn(c2c1cc(OCc1ccccc1)cc2)C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: WUQXUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.07763335 28.07981450 20.68362089 H 27.63230926 28.37006909 19.72847584 H 27.42574365 27.37778717 21.21804271 H 28.24875768 28.96101228 21.31382040 O 29.32933889 27.44777042 20.34567961 H 29.18982561 23.26730138 19.12228075 O 29.71082943 27.12484802 22.55730891 H 30.52292462 22.42356741 19.96366166 H 28.92511450 22.60061639 20.77552352 C 32.34376862 25.94279323 21.89876044 C 33.72126015 25.63950076 21.57567394 C 34.41794991 25.59829585 20.35710512 C 35.77240281 25.26405292 20.38737043 C 36.42038282 24.97370422 21.60715387 C 31.30680564 26.30496649 20.87410960 C 30.91728962 25.05575287 20.06060857 C 29.64588641 23.06789490 20.09960666 C 35.97563097 25.48517844 18.01336647 C 37.02761334 25.39290802 16.94182701 C 36.73669894 24.76570911 15.72616556 C 37.68825949 24.71583439 14.70578977 C 38.94756830 25.28434646 14.89778711 C 39.24852943 25.90409606 16.11329644 C 38.29401863 25.96225677 17.12743542 O 36.56979057 25.17563231 19.27753263 O 31.37691815 24.77013498 18.97685705 O 30.02619490 24.30317846 20.74164367 H 33.89671899 25.79050533 19.42284962 H 37.47763231 24.71492035 21.57545307 H 31.75228485 26.98341892 20.13232047 H 35.55295842 26.50689801 18.05019373 H 35.14708991 24.78944290 17.79855548 H 35.75677746 24.30856896 15.57833544 H 37.44767953 24.22292221 13.76379509 H 39.69478958 25.24093956 14.10544455 H 40.23261334 26.34596280 16.27083869 H 38.53111245 26.44114685 18.07724553 C 32.20269528 25.80645038 23.25265099 C 35.73914958 25.00469524 22.81623723 C 34.38307062 25.33810797 22.78660077 C 33.67853263 25.23630888 25.17196673 C 32.70310956 25.23324974 27.30936114 H 31.71412955 25.42217674 27.73534448 H 33.02817713 24.20881856 27.52822837 H 33.43854153 25.93883552 27.71460313 N 33.43037458 25.44535246 23.81559531 O 34.75794500 24.92901821 25.63622117 O 32.54403986 25.42403178 25.89046801 H 31.33521764 25.95070580 23.87868127 H 36.24085116 24.77638867 23.75191220 NAME = C9H7ClN2O6:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H7ClN2O6/c1-2-18-9(13)5-3-6(11(14)15)8(10)7(4-5)12(16)17/h3-4H,2H2,1H3 # SMILES : CCOC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl # Smarts: Unknown # Reference code: YAGMEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 139, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.24184303 42.78960100 39.92295326 H 32.94721563 41.96655891 39.27637722 C 31.80616707 38.20283386 40.52328272 H 32.63772039 38.06758731 39.82022472 O 32.55627941 40.40347637 41.10079003 O 32.99984731 41.18085585 43.19158472 C 33.29301435 42.62974664 41.30898191 C 32.94102425 41.34410746 41.98855465 C 32.19708749 39.11006385 41.66758956 H 31.37592406 39.26343937 42.38122695 H 33.06096304 38.72893366 42.22930785 H 31.52908677 37.21616674 40.91698781 Cl 34.41844854 46.60912799 39.42494229 O 33.94871240 43.25519493 37.21541259 O 32.72666761 45.05976538 37.46029995 N 33.40489777 44.13040387 37.88633869 C 33.55676862 44.01887849 39.35782296 C 33.98950394 45.10875152 40.12935046 O 35.67368610 46.40773586 42.21560447 O 33.77719545 46.32173036 43.31528091 N 34.54330250 45.97684923 42.41927885 C 34.05840558 44.90328925 41.51625139 C 33.69084803 43.70399808 42.10741957 H 33.72375574 43.58897507 43.18977716 NAME = C12H13F2NO:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H13F2NO/c1-8(9-5-3-2-4-6-9)15-11(16)10-7-12(10,13)14/h2-6,8,10H,7H2,1H3,(H,15,16)/t8-,10-/m1/s1 # SMILES : C[C@H](c1ccccc1)NC(=O)[C@H]1CC1(F)F # Smarts: Unknown # Reference code: WUXHOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 28.51244585 26.92891927 34.01493924 C 26.22417083 27.60909351 33.46080837 C 27.63818730 27.92953249 33.70483236 H 25.69379731 28.24985816 32.75584858 H 25.90191121 26.57303596 33.53669726 C 26.64718977 28.33930482 34.75329616 H 27.68122638 32.53974324 34.89423958 H 26.68444558 27.74912011 35.66965281 O 25.67192050 30.40798418 33.99882986 N 26.61247036 30.35037774 36.07825190 C 25.94309535 31.85538319 37.86338011 C 26.76716762 32.41090913 38.84772737 C 26.35539292 32.45246749 40.18297218 C 25.11276277 31.94005785 40.55128843 C 24.27993117 31.38467579 39.57575220 C 24.69404671 31.34313791 38.24685464 C 26.35258740 31.75828205 36.40105204 C 27.52323351 32.64726749 35.97386765 C 26.25529636 29.79060196 34.88667324 H 27.12377877 29.79416085 36.75471027 H 27.73890793 32.82358843 38.57876948 H 27.01074670 32.89082146 40.93576387 H 24.79047426 31.97613136 41.59176631 H 23.30286124 30.98811069 39.85214043 H 24.04142987 30.90899320 37.48725008 H 25.48397732 32.02763442 35.78135030 H 28.45682711 32.36829450 36.48129796 H 27.31240772 33.70348846 36.18744500 NAME = C23H23FNO2P:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H23FNO2P/c1-17-22(19-12-7-4-8-13-19)27-28(26,25(17)2)23(24)21-15-9-14-20(16-21)18-10-5-3-6-11-18/h3-17,22-23H,1-2H3/t17-,22-,23+,28+/m0/s1 # SMILES : C[C@H]1[C@H](O[P@@](=O)(N1C)[C@H](c1cccc(c1)c1ccccc1)F)c1ccccc1 # Smarts: Unknown # Reference code: XADNUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 53.00944634 44.23572280 49.56957592 F 52.31513267 46.54310025 50.71468412 O 54.30543765 44.18324477 50.53760380 O 53.08755761 43.64444708 48.21714101 N 51.96976886 43.52091272 50.66433951 C 52.50665307 43.57155665 52.02920463 H 52.27049964 44.54925512 52.49256624 C 54.05314692 43.52032173 51.80831830 H 54.53716192 44.13930694 52.57603791 C 54.67339849 42.14246146 51.83183015 C 54.61889519 41.28104152 50.72841610 H 54.16642628 41.61503922 49.79484407 C 55.15924176 39.99820089 50.81426119 H 55.11480951 39.33837432 49.94784300 C 55.75972136 39.56007946 51.99654149 H 56.18375363 38.55783872 52.05693002 C 55.29112767 41.70201641 53.00820384 C 52.63875905 46.05422636 49.42720581 H 51.73207998 46.14361594 48.80914190 C 53.77372403 46.82592887 48.81777918 C 54.81262170 47.30463035 49.61986148 H 54.76237567 47.15858680 50.69759912 C 55.89960345 47.99236897 49.06251073 C 55.92490616 48.18842891 47.67171413 H 56.77466764 48.69649823 47.21580050 C 54.89320955 47.70786053 46.86796771 C 53.81539146 47.02958719 47.43397533 H 53.01506744 46.64259854 46.80321059 C 57.00019310 48.47860712 49.92494073 C 57.59333314 49.73324635 49.70688109 C 59.09854248 49.39162511 51.56993162 H 59.91031899 49.74467345 52.20567283 C 58.51973598 48.14143764 51.79687611 H 58.88598731 47.50872892 52.60565387 C 57.48176573 47.68996404 50.98370577 H 57.05458873 46.70037454 51.14905432 C 50.53408793 43.49670086 50.43784678 H 50.09373483 42.56737163 50.82361971 H 50.34566950 43.52350552 49.35734999 H 50.02011667 44.35278425 50.90971234 C 51.96439030 42.46722860 52.92745678 H 50.89284726 42.61030283 53.11680227 H 52.11860403 41.47641396 52.48282572 C 55.82762969 40.41727712 53.09535098 H 56.30797758 40.09059899 54.01764530 H 55.35519366 42.37469033 53.86586769 H 52.47328657 42.48924094 53.90009456 H 57.21875302 50.37075963 48.90556275 C 58.63053610 50.18535521 50.52108650 H 59.07001752 51.16656354 50.34050855 NAME = C20H24N4OS:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C20H24N4OS/c1-14-6-4-5-7-17(14)23-10-8-22(9-11-23)13-24-20(25)18-15(2)12-16(3)21-19(18)26-24/h4-7,12H,8-11,13H2,1-3H3 # SMILES : Cc1cc(C)c2c(n1)sn(c2=O)CN1CCN(CC1)c1ccccc1C # Smarts: Unknown # Reference code: XADQAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.24936813 23.17621059 24.42751944 N 16.96711262 22.88634750 27.95412968 N 20.10653141 22.65557570 22.84656149 N 22.92830747 22.48747789 23.16001881 C 16.57708414 23.92225528 28.71670056 C 17.38129773 23.20208339 26.73010572 C 16.10731839 23.58647800 30.10285717 H 16.91915173 23.11428143 30.67322717 H 15.28564365 22.85927053 30.05824496 C 18.69694887 22.81046896 23.06164493 H 18.18852526 21.87516764 22.78865663 H 18.32700819 23.62736574 22.42853577 C 20.90226036 23.86739507 23.03812750 C 22.31216892 23.64769951 22.50765051 H 22.27380017 23.49678993 21.40861969 C 22.13398611 21.28820861 22.92807201 H 22.60950676 20.44343820 23.44342425 H 22.05119977 21.03575066 21.84926246 C 20.72742896 21.49749089 23.48377618 H 20.79624071 21.60941544 24.58542660 H 20.11343776 20.60954665 23.27046658 H 24.29972458 20.67353603 21.71317998 O 18.10596636 25.44836489 24.02469175 C 17.95445393 24.49494367 24.79114382 C 17.04542425 25.57227458 26.96961054 C 16.60554733 25.25237447 28.25553949 H 16.27703589 26.05048117 28.92165863 C 17.45444191 24.48770268 26.17125485 C 17.07786590 26.98787993 26.47819005 H 16.73195253 27.67886639 27.25569416 H 18.09184834 27.27328001 26.16803562 H 16.45020676 27.10777073 25.58516526 H 15.76660997 24.47490583 30.64597948 H 20.41818088 24.69369945 22.50164158 H 20.96215026 24.15550935 24.10803843 H 22.91876336 24.53975960 22.69604802 C 24.33772832 22.37918125 23.03934262 C 25.16703174 23.27914519 23.75534521 C 26.55401079 23.14499924 23.63324649 H 27.19316229 23.82897534 24.19487674 C 27.13719496 22.14853600 22.84999743 H 28.22190090 22.06685026 22.78601697 C 26.31697248 21.25046751 22.17043239 H 26.75103591 20.45888327 21.55918434 C 24.93123915 21.36975455 22.26328983 C 24.59260242 24.31717175 24.68083993 H 23.67186661 23.94966484 25.15389971 H 25.31553712 24.57634571 25.46418158 H 24.33560817 25.25234551 24.15908721 NAME = C9H18O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C9H18O2/c1-5-6-8(10)7(2)9(3,4)11/h5-8,10-11H,1-4H3/b6-5+/t7-,8-/m0/s1 # SMILES : C/C=C/[C@@H]([C@@H](C(O)(C)C)C)O # Smarts: Unknown # Reference code: YAGVUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.49243535 35.59781977 36.21355526 C 36.70113819 37.49638988 35.14144185 C 35.90825732 38.29618162 34.10344812 C 35.88802232 36.26990795 35.59081246 H 35.82454081 37.69148651 33.19147657 H 34.89646249 38.54120858 34.44818930 H 36.43186404 39.22610535 33.84291504 C 35.97461126 39.23612180 36.92749109 H 35.16933179 38.59281750 37.31142559 H 36.32212013 39.85585961 37.76360487 H 35.54065938 39.90563208 36.17715063 H 34.98841954 36.55246456 36.15660714 O 37.87227861 37.06113355 34.42598764 H 38.48875310 36.71139717 35.09651818 C 38.79787183 39.36118848 40.87665698 C 38.18372090 38.49042840 39.82780697 C 38.43524152 38.55810959 38.51492384 C 37.82204570 37.64884504 37.49247153 C 37.12991252 38.41040851 36.34218060 O 38.86467723 36.80671808 36.92825658 H 38.02707087 39.93377048 41.41513155 H 39.32174256 38.75988520 41.63539620 H 39.51444920 40.07260040 40.44709435 H 37.45858018 37.74586278 40.17668487 H 39.15376541 39.29065312 38.12987002 H 37.07494532 37.00396836 37.99212242 H 37.87579926 39.10412653 35.91682432 H 39.37352805 36.44027557 37.66798928 NAME = C23H24BrNO2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H24BrNO2/c1-16-4-2-5-18(14-16)20-11-13-23(12-3-6-21(23)26)15-25(20)22(27)17-7-9-19(24)10-8-17/h2,4-5,7-10,14,20H,3,6,11-13,15H2,1H3/t20-,23-/m1/s1 # SMILES : Brc1ccc(cc1)C(=O)N1C[C@@]2(CCCC2=O)CC[C@@H]1c1cccc(c1)C # Smarts: Unknown # Reference code: XAGZUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 67.27759635 64.92866336 75.06877354 C 67.92433384 67.01437243 75.24954442 H 67.42650497 67.99315713 75.19742549 H 68.51212731 66.90453578 74.33035301 H 64.75654121 68.78949410 82.59525199 O 68.02311224 70.27816094 77.41527441 O 65.87969528 65.10486657 77.52211244 N 68.03648377 68.64943116 79.02510037 C 67.83099883 66.57456477 77.65747715 C 67.12037727 67.82395063 78.24429164 H 66.70396010 68.46529564 77.46036138 H 66.30189239 67.47631010 78.89160642 C 68.70148564 67.98733444 80.15553575 H 69.49503755 68.66906754 80.49025117 C 69.39476757 66.70641954 79.64048222 H 70.24904720 67.01893384 79.02077110 H 69.81726704 66.14815372 80.48531545 C 68.46074226 65.80804604 78.82885965 H 67.65295530 65.41650937 79.46616136 H 69.01692560 64.93771522 78.44971450 C 68.40592860 69.87522546 78.51705823 C 69.29633289 70.75040596 79.35662868 H 70.68194604 71.01595207 77.72922624 H 68.06905217 70.75142958 81.14236862 C 67.76143504 67.77505185 81.34336964 C 66.53038826 68.43365645 81.42638152 H 66.20341401 69.07816128 80.61119909 C 65.71546393 68.27306396 82.54821023 C 66.11875922 67.45940063 83.60269076 H 65.47493012 67.33813118 84.47520599 C 67.35225911 66.79487168 83.55207291 C 68.15416391 66.96718209 82.41949129 H 69.11895686 66.45842963 82.39175245 C 67.79556694 65.90646436 84.68446380 H 67.69521614 66.41287093 85.65431578 H 68.84213166 65.59898545 84.56916981 H 67.18346987 64.99366467 84.73262215 C 66.73553826 65.75066954 76.95043912 C 66.89456656 65.89446637 75.44089799 C 68.80044582 66.94162376 76.51519098 H 69.34395583 67.87711162 76.69454408 H 69.55163522 66.14184537 76.40946682 C 70.44327167 71.28647407 78.75735699 C 70.92498142 72.53096248 80.75454114 C 69.77375237 72.03476523 81.36335115 H 69.50764773 72.34247312 82.37270920 C 68.96740003 71.13875804 80.66218873 Br 72.04308813 73.73985252 81.71334272 C 71.27028806 72.16445201 79.45372568 H 72.16799233 72.56712098 78.98859278 NAME = C6H4ClNO4S:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H # SMILES : O=N(=O)c1ccc(cc1)S(=O)(=O)Cl # Smarts: Unknown # Reference code: QQQHJA02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 23.07534854 28.91874139 29.57170652 O 21.72730318 28.76653907 32.08818452 O 23.56227447 30.49242276 31.90806845 O 17.29883573 33.41487336 29.13872173 O 18.88849889 34.90858616 28.97966671 N 18.46581388 33.78651403 29.25492992 C 21.25343904 30.97546052 30.71806317 C 21.69880452 32.25937510 30.39742228 H 22.74498711 32.52637911 30.53215241 C 20.77843812 33.18547139 29.91562006 H 21.07168622 34.19941318 29.65442465 C 19.44930819 32.79481967 29.77117503 C 19.00158217 31.51577148 30.09305386 H 17.95079973 31.26673512 29.96613290 C 19.91981121 30.58763278 30.57499449 H 19.60994525 29.58019940 30.84509745 NAME = C23H24N2O2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H24N2O2/c1-3-7-22(8-4-1)26-17-20-11-12-21(18-27-23-9-5-2-6-10-23)25(20)19-13-15-24-16-14-19/h1-10,13-16,20-21H,11-12,17-18H2/t20-,21-/m0/s1 # SMILES : C1C[C@H](N([C@@H]1COc1ccccc1)c1ccncc1)COc1ccccc1 # Smarts: Unknown # Reference code: XAKQIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.41872769 31.28292733 46.42250817 C 42.44402710 29.44984456 46.83643256 H 41.70291162 28.85491191 46.29582780 C 40.38504600 35.17340730 42.82143995 C 40.37932399 35.38718063 41.44770903 H 39.51186134 35.85692336 40.98386619 C 41.47312958 35.00493281 40.66338937 H 41.46527271 35.17334745 39.58743187 C 42.57155846 34.40528690 41.27475327 C 42.59416278 34.18262979 42.65527227 O 41.40459712 34.39913204 44.78735266 C 42.22552656 35.15131476 47.62324800 H 41.51460869 35.20339651 48.45921580 H 41.96494915 35.95347387 46.92309622 C 42.14892905 33.77105952 46.95643957 H 41.13732875 33.34548989 47.04696249 H 42.62957942 33.97683239 50.29286395 H 42.73253127 32.95461273 52.36731685 H 42.72858315 32.99011558 54.82976473 C 42.51338640 33.81425871 45.46576673 H 42.70790226 32.79820477 45.08643299 C 41.49422376 34.56946190 43.43060071 H 39.54039626 35.46473351 43.44481272 N 43.45556942 28.76446739 47.39170620 C 43.23144202 31.60643448 47.60653592 C 44.35442711 29.50840171 48.05494744 H 45.18562435 28.96228147 48.50917305 C 44.29885282 30.89005224 48.19520732 H 45.08639846 31.39625842 48.74996364 H 43.59650903 32.47608365 50.28326739 H 43.43053049 34.10024477 40.67681505 H 43.46238364 33.70850042 43.10788854 O 44.63498568 34.20038130 50.83090259 N 43.12348748 32.97397323 47.71003141 C 43.97131220 33.79187856 48.58479557 H 45.03568975 33.54777736 48.44270532 C 43.67206519 35.22721440 48.13087372 H 44.35617319 35.51406766 47.32052345 H 43.81246922 35.94645527 48.94606433 C 43.62363904 33.55499553 50.06121138 C 44.53467934 34.15554073 52.19682336 C 43.51908243 33.49031193 52.89442259 C 43.52130226 33.51135611 54.29280762 C 44.51698070 34.18317823 54.99792132 H 44.50945623 34.19347040 56.08693414 C 45.52732032 34.84402159 54.29069786 H 46.31397898 35.37366796 54.82822704 C 45.54044285 34.83331292 52.90051220 H 46.32092604 35.34253590 52.33620629 H 43.42589552 34.41712759 45.31196424 NAME = C23H26O5:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C23H26O5/c1-19(2)20(3)12-13-22(19,27-17(20)24)18(25)26-16-9-11-21-10-8-14-6-4-5-7-15(14)23(16,21)28-21/h4-7,16H,8-13H2,1-3H3/t16-,20-,21-,22+,23+/m0/s1 # SMILES : O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)O[C@H]1CC[C@@]23[C@@]1(O2)c1ccccc1CC3 # Smarts: Unknown # Reference code: XASCID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.04960440 43.10744696 40.94389832 C 43.39800191 43.62552845 42.06277613 C 43.15281750 42.80376838 43.16226058 C 43.53337917 41.46155171 43.12457700 C 44.16501528 40.91869299 42.00224443 C 44.47009366 39.44144443 41.92814989 C 45.73517246 39.09558073 41.12724295 C 45.79263227 39.85415796 39.83097052 C 46.96816024 39.78365441 38.87669908 C 46.73290500 40.97491279 37.92197838 C 45.99449818 42.02189636 38.76621219 C 45.17299841 41.19550952 39.74969560 O 44.54576162 40.04158532 39.11479274 O 46.99654426 42.71688347 39.57159541 C 47.07562371 44.06946100 39.48383347 O 46.35362326 44.77238511 38.81444873 C 47.80043309 44.81501807 41.90032467 C 47.50967148 43.55262142 42.71534577 C 46.63711585 45.79953509 42.06571135 H 44.25117220 43.75573282 40.09110616 H 43.08811493 44.67018465 42.07613973 H 44.54401025 39.02567288 42.94228688 H 43.61196468 38.94314385 41.44989054 H 45.78154880 38.01133992 40.94538923 H 46.63727078 39.35957327 41.70332728 H 47.90608086 39.89856055 39.44055587 H 47.01290912 38.82119621 38.34886240 H 46.09485482 40.67804128 37.08163009 H 47.65970082 41.39154534 37.51121750 H 45.43580390 42.76177139 38.18183157 H 46.56052297 43.10022302 42.40298162 H 45.69341986 45.33613796 41.75722560 H 46.53176323 46.07879427 43.12259850 H 42.65691639 43.20351655 44.04668940 H 43.32551255 40.81646855 43.98018196 H 47.41003567 43.81587793 43.77718183 H 46.76761396 46.71768528 41.48146535 C 48.18450219 44.55946557 40.39732567 C 49.47825429 43.72346643 40.47737085 C 50.19360285 44.36174301 41.69452787 C 49.20125633 45.46967066 42.16995952 O 48.59940661 45.88120138 39.94678671 H 50.04052068 43.82973142 39.54229452 H 49.25943510 42.66060611 40.62074500 H 51.17049066 44.79155397 41.44090104 H 50.35659841 43.63827827 42.50406413 H 48.28764589 42.78558451 42.63358006 C 49.49276771 46.06803807 43.52903961 H 49.46952057 45.29727094 44.31119385 C 49.23346060 46.47432896 41.01797292 O 49.72783871 47.57088800 40.95135145 H 50.48798733 46.53120096 43.53497632 H 48.76992823 46.85124964 43.78970495 NAME = C16H13BrFNO:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H13BrFNO/c17-12-6-8-13(9-7-12)19-15(20)14-10-16(14,18)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,19,20)/t14-,16+/m0/s1 # SMILES : O=C([C@@H]1C[C@@]1(F)c1ccccc1)Nc1ccc(cc1)Br # Smarts: Unknown # Reference code: XATRAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.04509336 31.37370041 29.95971360 H 27.96208856 31.97393777 29.05415028 C 29.29218461 31.13737374 30.53729262 H 30.19213767 31.55239913 30.08349539 C 29.09964523 30.03690267 38.89056312 N 28.10476390 30.53013891 36.68078041 C 28.04554870 29.26620167 36.12751692 O 28.43168064 28.24793126 36.68654120 C 27.46136301 29.28023438 34.73859470 H 26.68520150 30.02344640 34.54944810 C 28.39084695 29.01954513 33.54400317 F 29.71070172 28.76975373 33.87469118 C 27.41556280 27.97802297 33.97924627 H 27.84641596 27.13869971 34.52574267 H 26.56089869 27.75234741 33.34446192 C 28.25850965 29.82188134 32.29666957 C 27.00675096 30.06075005 31.70709065 H 26.09970522 29.64185540 32.14490018 C 29.40104921 30.36909080 31.69689712 H 30.37669295 30.18434838 32.14113528 H 25.92201504 31.00243002 30.10649225 C 29.48538029 31.87838211 40.40666898 C 28.58146283 30.93037437 37.93960286 C 28.52682393 32.30028125 38.24551360 H 28.12744387 33.00477176 37.51327415 C 28.97591672 32.77842111 39.47165440 H 28.92883799 33.84210867 39.69608880 H 27.78787346 31.28559820 36.08209365 C 29.54817487 30.51679199 40.12032273 H 29.94921720 29.82067591 40.85461383 H 29.14911114 28.97741335 38.65924529 Br 30.10149889 32.52233027 42.09211396 NAME = C21H19N5O9:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H19N5O9/c1-32-18(28)13-9-25(23-15(13)19(29)33-2)12-7-5-11(6-8-12)14(27)10-26-17(21(31)35-4)16(22-24-26)20(30)34-3/h5-9H,10H2,1-4H3 # SMILES : COC(=O)c1n(nnc1C(=O)OC)CC(=O)c1ccc(cc1)n1nc(c(c1)C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: XAVFOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 120, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 47.32328647 50.40626788 39.57916680 O 45.25215169 50.90063363 38.78779902 C 44.84704841 49.54234513 39.05420275 H 44.96704681 49.31044997 40.11908934 H 43.79422682 49.49801623 38.76539300 H 45.44409275 48.83879442 38.46085557 N 48.09018157 53.09508306 38.84090476 N 48.11245539 54.41239820 38.54849506 N 46.87877249 54.81154270 38.38825372 C 46.03947833 53.75632536 38.58919935 C 46.80826483 52.62934702 38.88640815 C 44.56385309 53.93574792 38.58654677 O 43.79445738 53.37334527 39.33899050 O 44.20191153 54.84306584 37.65188920 C 42.79600784 55.16086152 37.63132571 H 42.48035496 55.56947710 38.59925891 H 42.68101990 55.90750692 36.84133089 H 42.20051117 54.26643007 37.40965545 N 54.07149733 49.36045493 42.55229268 N 55.08578877 49.05661372 41.69866803 C 55.96686050 48.38230418 42.43265530 C 52.95208514 50.08547442 42.07728681 C 52.75502343 50.20485041 40.69739094 H 53.46753003 49.74179973 40.01972791 C 51.65554055 50.90965290 40.22375042 C 50.95814697 51.37241132 42.48938126 C 57.22098782 47.90808021 41.77191341 O 57.25125219 47.21362688 40.77959801 O 58.30742547 48.37768556 42.42475276 C 59.57316542 47.93063585 41.89539850 H 59.68703357 48.24397495 40.85065322 H 60.33275360 48.40080113 42.52521182 H 59.64409481 46.83722580 41.95180911 C 55.52112753 48.23669409 43.78042180 C 54.29706859 48.88176102 43.80595171 H 53.58997959 48.98121036 44.61954696 C 52.05387888 50.67752143 42.97654118 H 52.21742608 50.61378622 44.05064877 C 56.08435785 47.52654802 44.94084003 O 55.67253348 47.64446650 46.08083028 O 57.09911053 46.70206815 44.58039236 C 57.70624323 45.97324956 45.66509813 H 56.96651845 45.33483588 46.16343451 H 58.48937857 45.36614988 45.20316386 H 58.13541822 46.66437647 46.40098914 H 51.52060111 50.98546573 39.14579039 C 50.73917860 51.50005346 41.10840867 C 49.54474814 52.26822855 40.66145578 O 48.76603870 52.77699014 41.44718593 C 49.33566621 52.42553973 39.14030545 H 49.35496283 51.44463175 38.65294549 H 50.13032225 53.05739315 38.72050052 H 50.24999065 51.84229431 43.17026037 NAME = C28H18N4S4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C28H18N4S4/c1-15-17(3)27(35-25(15)9-19(11-29)12-30)23-7-5-21(33-23)22-6-8-24(34-22)28-18(4)16(2)26(36-28)10-20(13-31)14-32/h5-10H,1-4H3 # SMILES : N#CC(=Cc1sc(c(c1C)C)c1ccc(s1)c1ccc(s1)c1sc(c(c1C)C)C=C(C#N)C#N)C#N # Smarts: Unknown # Reference code: XAVLEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 4.48270485 8.17807279 9.13771570 S 4.22791210 10.24392430 13.37815409 S 3.44807587 10.75272236 17.66387062 N 5.24759390 11.32161012 10.37352212 C 3.75390375 9.88975438 15.00793920 C 3.29255130 8.56843466 15.13455978 C 3.32955128 7.86219979 13.91050453 C 3.81940448 8.63844780 12.84041937 C 3.88319766 10.93565912 15.98192847 C 4.35922636 12.22950273 15.76329083 H 4.69125305 12.57469225 14.78577844 C 4.36964570 13.03326688 16.90754969 C 3.90132968 12.38486207 18.04819927 C 2.88849963 6.43422252 13.78550338 H 3.48206819 5.77924278 14.43924114 H 2.98405313 6.04720833 12.76685994 H 1.83536826 6.31944803 14.07950558 C 2.81269617 7.96611181 16.42153275 H 1.94908624 8.51222578 16.82895633 H 3.59697909 7.97664295 17.19273399 H 2.50449057 6.92464794 16.28394641 C 3.96876784 8.19900358 11.50425479 H 3.66973200 7.16721787 11.31842405 C 4.43428315 8.86394308 10.38511533 C 4.87986397 10.21385421 10.38373797 H 2.96038092 11.20477190 20.52090558 H 4.71017372 14.06690647 16.91214135 S 3.44285581 15.02768402 24.05494007 S 4.22268356 14.51888824 19.76922186 N 2.42320198 13.94999028 27.05957976 C 3.91681615 15.38186944 22.42514433 C 4.37815523 16.70319354 22.29852068 C 4.34117869 17.40942092 23.52258094 C 3.85135543 16.63316322 24.59267279 C 3.78749837 14.33597248 21.45114994 C 3.31140110 13.04215155 21.66977214 H 2.97931487 12.69698159 22.64727116 C 3.30097447 12.23838982 20.52551169 C 3.76935691 12.88677253 19.38487697 C 4.78221864 18.83740205 23.64757928 H 4.18863135 19.49237819 22.99385480 H 4.68667853 19.22441198 24.66622557 H 5.83534337 18.95218836 23.35355816 C 4.85797759 17.30552718 21.01154054 H 5.72169785 16.75953071 20.60419056 H 4.07373744 17.29482892 20.24029940 H 5.16600847 18.34704792 21.14908847 C 3.70201638 17.07259993 25.92884258 H 4.00105474 18.10438491 26.11467336 C 3.23652137 16.40765446 27.04798691 C 2.79093573 15.05774492 27.04936421 N 3.15445573 17.66761883 29.31036831 C 3.18812412 17.09351734 28.29539158 NAME = C25H24N2O2Si:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C25H24N2O2Si/c1-19-22-13-6-8-15-24(22)28-30(21-11-4-3-5-12-21)26(19)17-10-18-27(30)20(2)23-14-7-9-16-25(23)29-30/h3-9,11-16H,1,10,17-18H2,2H3 # SMILES : C[C]1c2ccccc2O[Si]23(N1CCCN3C(=C)c1c(O2)cccc1)c1ccccc1 # Smarts: Unknown # Reference code: XAYNUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.35606523 22.34076235 17.95640390 H 9.83981743 22.07791208 20.37956432 H 12.01275185 24.05481350 17.23033752 C 9.51282019 27.24772302 21.82354924 H 9.64988077 27.87288932 20.94201269 C 8.25059289 26.96293122 22.32604584 H 7.36687509 27.37898136 21.84161787 C 8.11771957 26.11559300 23.43206292 H 7.13086053 25.85421826 23.81250107 C 16.64718073 23.10146014 21.10534644 H 16.39523642 22.35671254 20.33527949 H 16.67576601 22.58723974 22.06965434 C 14.26616377 23.11805521 22.74920144 H 14.79348295 22.19080842 22.49847346 H 13.19438005 22.91204049 22.62987884 C 10.57574691 22.81337056 20.05285769 C 11.22233383 23.61221475 20.99853417 H 10.96394914 23.49042959 22.05147096 H 13.93126006 22.96149358 24.87780328 C 16.51002454 27.63991972 18.65836832 H 16.74371483 28.51678812 18.05448092 C 17.18386997 26.43252055 18.43704188 H 17.93901872 26.35494558 17.65649614 C 11.79145923 23.92180148 18.28999969 Si 13.02624945 25.69976146 21.86097981 O 11.85762319 26.97043961 21.85265827 O 14.21279664 26.77394347 21.31298189 N 14.57491368 24.21852213 21.83787834 N 12.95869176 25.40343018 23.59571879 C 15.19455132 26.60304767 20.41460071 C 15.53200278 27.72351003 19.63887639 H 14.98067323 28.64461640 19.82115629 C 16.88658975 25.33369140 19.22848754 H 17.41990336 24.40179380 19.05011646 C 15.90265351 25.38487682 20.23910840 C 15.64431665 24.23053662 21.10079850 H 17.65428806 23.47245437 20.89500890 C 10.66064982 26.70743445 22.42357713 C 9.25429923 25.59619504 24.03864708 H 9.14309522 24.92077351 24.88574370 C 10.55000393 25.90198133 23.58300571 C 11.75042300 25.41976181 24.31405212 C 11.65721131 25.04101753 25.61639719 H 12.49133022 24.63941303 26.18314669 H 10.72478751 25.16308951 26.15612410 C 14.18856410 25.06366054 24.30469758 H 14.10955668 25.38370398 25.35062959 H 15.00767539 25.65158381 23.86620745 C 12.16955525 24.57672249 20.61126934 C 12.43447353 24.71955258 19.23705554 H 13.14590068 25.47038327 18.88929055 C 14.53663295 23.57085109 24.19334986 H 15.59447868 23.42195031 24.45918142 NAME = C19H28N2O4:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C19H28N2O4/c1-6-7-9-18-16(4)14(2)12(22)20(18)10-8-11-21-13(23)15(14,3)17(16,5)19(21,24)25-18/h24H,6-11H2,1-5H3/t14-,15+,16-,17+,18+,19-/m1/s1 # SMILES : CCCC[C@@]12O[C@@]3([C@@]4([C@@]2(C)[C@@]2(C(=O)N1CCCN3C(=O)[C@]42C)C)C)O # Smarts: Unknown # Reference code: XAZPUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.90506456 38.86108278 26.40325050 C 36.24033859 40.02031894 24.11110029 C 37.02194306 40.21027607 27.08299140 C 35.47316162 37.65257142 24.76915275 O 36.05236200 36.61465845 23.97260482 C 36.84529568 34.64415459 25.95498971 C 35.64730211 34.90999612 26.88896676 C 34.60773516 35.94154286 26.40866594 N 35.20082243 37.24862805 26.12382252 C 35.87258913 37.97115800 27.09343282 O 34.25471968 37.98298656 24.15763545 H 35.29031327 40.44713077 24.45587489 H 37.01947123 40.78317545 24.23087541 H 36.13950637 39.81792535 23.03557728 H 36.05459574 40.73037636 27.06466103 H 36.51268984 34.19941234 25.00817786 H 37.52348966 33.92955042 26.44217005 H 35.12653653 33.95406272 27.05139208 H 33.84078860 36.06448934 27.18480424 H 34.10370812 35.61458930 25.49049955 H 34.37927135 37.86104276 23.20148125 O 35.70208559 37.84685967 28.29599804 H 37.29850017 40.07182469 28.13559994 H 36.03105199 35.22657944 27.86761442 H 42.03871552 33.52374519 21.76403479 H 41.50561141 33.19372116 23.42289325 C 38.28539432 38.05750179 26.11683452 C 37.90748711 37.99726530 24.60395510 C 39.57522198 38.71336459 26.56601160 C 38.85535334 38.60388909 23.58697698 C 37.44319328 36.51749266 24.33316268 C 38.10988014 35.72223053 23.20694946 C 39.50395617 35.18383658 23.53532270 C 40.19118173 34.54738529 22.32475795 C 41.57009084 33.97276064 22.64983026 N 37.59349703 35.85817108 25.62776583 C 38.19388442 36.61509304 26.60987562 H 37.76535228 40.86180549 26.60865910 H 39.64449747 38.67904763 27.66037499 H 40.43920870 38.16280883 26.16840628 H 39.66044584 39.75696532 26.24148744 H 39.81494730 38.07382479 23.54890991 H 38.42460795 38.59118862 22.57684508 H 39.07442985 39.65056504 23.83245829 H 38.13924582 36.35355465 22.30728320 H 37.44212004 34.88341907 22.95583949 H 40.14417926 35.98724393 23.93426848 H 39.42913116 34.44443594 24.34729620 H 39.54527150 33.75160129 21.91829777 H 40.28276537 35.29809286 21.52238632 H 42.24893318 34.75207026 23.02538665 O 38.52762563 36.19768500 27.70993954 NAME = C21H35NO3:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C21H35NO3/c1-15(2)17-9-8-16(3)14-18(17)25-20(24)21-11-6-4-5-7-12-22(21)13-10-19(21)23/h4,6,15-19,23H,5,7-14H2,1-3H3/b6-4-/t16-,17+,18-,19+,21-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@]12CC=CCCCN2CC[C@@H]1O)C(C)C # Smarts: Unknown # Reference code: XEBQIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.76974541 49.73645376 52.06556509 O 42.10597834 49.90132857 53.07151260 O 42.27881396 49.76361210 50.80560765 C 40.83351598 49.88936689 50.65095597 C 40.26673392 48.49922469 50.37971511 C 38.75231744 48.54089876 50.13090632 C 38.19581851 47.14805184 49.83095905 C 38.43631996 49.54386130 49.01259537 C 39.03135303 50.92860282 49.28763550 C 40.55354455 50.87507038 49.51388217 C 41.22769709 52.25512150 49.72773293 C 41.10424997 53.14331991 48.48339642 C 40.75680612 53.00046956 50.98386238 H 40.43447034 50.27098268 51.60150368 H 40.50527856 47.84114774 51.22823132 H 40.77447235 48.07693094 49.49532639 H 38.27117804 48.90897548 51.05577140 H 38.40525415 46.44740862 50.65115131 H 37.10707539 47.17648078 49.68303241 H 38.64553165 46.73326539 48.91615708 H 37.34642872 49.62306084 48.87823326 H 38.83751960 49.15431130 48.06012093 H 38.54064180 51.36278990 50.17441420 H 38.80429717 51.60281686 48.44999446 H 41.00888932 50.44570535 48.60159673 H 42.29909237 52.03946203 49.85968453 H 40.07218164 53.48662100 48.32187740 H 41.73113212 54.04022882 48.58338511 H 40.90392941 52.41096693 51.89856687 H 41.32231797 53.93512039 51.10388585 H 39.69293182 53.27214404 50.92489494 N 44.99824978 49.86577290 50.88161847 C 45.13218738 51.25985640 50.53272400 C 46.54291090 51.84036218 50.73030879 C 46.96698940 51.98302572 52.20751890 C 47.27427145 50.69362990 52.92708071 C 46.37857426 49.85505530 53.46880840 C 44.89327899 50.01923409 53.37389841 C 44.29133238 49.43161608 52.05568203 C 44.47498605 47.87596728 51.96938218 O 43.44478029 47.10435859 52.57411609 C 44.51576248 47.58280206 50.47168557 C 45.10030208 48.85374187 49.84176231 H 44.41548708 51.85993553 51.12074002 H 44.83495862 51.39348560 49.47602070 H 46.57200702 52.83705433 50.25925618 H 47.27026923 51.21487198 50.18985246 H 47.85650073 52.62757772 52.25367655 H 46.16928741 52.52904970 52.74027004 H 48.33291243 50.43625844 53.01855301 H 46.75425168 48.96336155 53.97638585 H 44.61764246 51.08353108 53.42304653 H 44.38261081 49.54877989 54.22537696 H 45.45114567 47.64711344 52.43088781 H 43.48737286 47.41223501 50.12857197 H 45.10142978 46.68336282 50.24869439 H 46.15066743 48.71179465 49.52938075 H 44.53009047 49.14614041 48.93857870 H 43.39613244 47.33110128 53.51660936 NAME = C28H27NO4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C28H27NO4/c1-32-27(30)24(18-22-12-6-3-7-13-22)20-29(26-16-10-5-11-17-26)21-25(28(31)33-2)19-23-14-8-4-9-15-23/h3-19H,20-21H2,1-2H3/b24-18+,25-19+ # SMILES : COC(=O)/C(=C/c1ccccc1)/CN(c1ccccc1)C/C(=C\c1ccccc1)/C(=O)OC # Smarts: Unknown # Reference code: XEBWUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 1.39469229 12.77696205 20.15007640 H 0.61801286 12.69254190 19.37944320 H 2.34639189 12.38391291 19.78168492 H 1.49863334 13.83118455 20.43580499 O 1.06632997 11.97148894 21.29624534 C -1.34534518 8.80699223 24.62207020 H -2.21810529 9.25639744 24.14995647 C -1.51749246 7.83403262 25.60573457 H -2.52386258 7.55444707 25.91735388 C -0.40933434 7.21086076 26.18118267 H -0.54592780 6.45358205 26.95277408 C 0.87558614 7.54928717 25.74830260 H 1.74583604 7.05801009 26.18333119 C 1.04865380 8.51124175 24.75767740 H 2.05284031 8.77904987 24.42734734 C -0.05660122 9.17988900 24.19655578 C 0.18732755 10.21802951 23.19235363 H 0.99314932 10.00460190 22.48700546 C -0.43143717 11.41535123 23.06399049 H -1.67119933 11.28176014 24.82764809 H 0.04957991 11.14783568 25.97543004 H 0.04709792 18.83837033 22.47820998 O -0.80145836 13.22937334 21.54291329 C -1.43262078 12.00512586 24.03621550 H -2.37644222 12.22668405 23.52694714 C 0.16410847 13.25805053 25.45529315 C 0.58991817 12.08094126 26.10870353 C -1.60036568 14.50441655 24.23692582 H -2.32401763 14.27073964 23.44896915 H -0.87920587 15.19445583 23.77724301 C -2.27352882 15.16609872 25.42146596 C -1.98368351 16.39467084 25.90986072 H -2.46919458 16.64802734 26.85683980 C -1.06771655 17.39986121 25.37229140 C -0.94420578 17.68156976 23.99829630 H -1.59639457 17.18118383 23.28398475 C -0.02868272 18.63040616 23.54545379 C -0.27474769 18.13475892 26.27588030 C -3.28352955 14.39077810 26.20357266 C -4.71087796 12.50711288 26.18745843 H -4.28795869 12.10800362 27.11806033 H -4.95714583 11.69478845 25.49706726 H -5.60742967 13.09195155 26.42839010 N -0.94390476 13.25414516 24.60797188 O -3.69473728 14.66833349 27.31498827 O -3.74242051 13.31590580 25.49810965 C 1.69911990 12.09007486 26.94949708 H 1.99453535 11.15953013 27.43589841 C 2.41960151 13.26297903 27.18005873 H 3.28450648 13.26534271 27.84205318 C 2.00399129 14.43340570 26.54318211 H 2.54721841 15.36609312 26.70027750 C 0.90195000 14.43825411 25.69290615 H 0.62708827 15.36976759 25.20624517 C 0.77852948 19.31967643 24.45156171 H 1.49560339 20.05853642 24.09438713 C 0.64755826 19.07205269 25.82074777 H 1.26391871 19.61633147 26.53619478 H -0.37331000 17.94014203 27.34433445 NAME = C20H32O3:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C20H32O3/c1-5-17(2)11-12-18(3)14(13-17)8-10-20(23)15(18)7-6-9-19(20,4)16(21)22/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15+,17-,18-,19+,20-/m0/s1 # SMILES : C=C[C@@]1(C)CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2CCC[C@]1(C)C(=O)O)O)C # Smarts: Unknown # Reference code: XEDLIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 11.83230996 25.67765409 25.64950259 H 10.95236330 26.08665947 25.64159211 O 12.31828661 21.28634542 24.35571697 H 12.23009750 20.35633694 24.64309290 O 10.62294149 21.35982707 25.82199864 C 9.21289751 24.61859201 26.58050340 H 8.44406211 24.53806575 27.36003576 H 9.23073939 25.69267358 26.31382896 C 8.79507593 23.79480806 25.36177657 H 8.60344291 22.75972075 25.67558133 H 7.85283039 24.18259865 24.94599344 C 9.86707528 23.81805651 24.27381141 H 9.92887031 24.83146964 23.84302402 H 9.58576742 23.15833778 23.43923718 C 11.30799994 23.45457218 24.73585738 C 11.67882668 24.30290770 26.04995543 C 13.05867275 23.88252621 26.57385503 H 13.08830811 22.78497492 26.65794432 H 13.81389645 24.16479409 25.82846653 C 13.39978593 24.48419813 27.93495988 H 14.36482316 24.07980548 28.27780597 H 13.53506295 25.57257107 27.84938730 C 12.31055542 24.15027024 28.95251065 H 12.18182833 23.05205736 28.91260590 C 10.93306641 24.74258334 28.54200146 C 10.57025559 24.15427085 27.13619259 H 10.47272662 23.07006337 27.30201195 C 9.90520859 24.22118949 29.57934852 H 8.91165449 24.64889032 29.37982430 H 9.79852153 23.13199909 29.44667924 C 10.27310996 24.53923479 31.03423678 H 10.21693382 25.62719204 31.18965271 H 9.51426212 24.10081478 31.70093209 C 11.67345752 24.04828930 31.45238733 C 12.70752442 24.50683269 30.38764757 H 12.85591863 25.59416429 30.48054069 C 12.11164699 24.61085408 32.78587668 C 11.42097280 25.39202536 33.62020258 H 10.40479745 25.72600735 33.40973790 H 11.85679291 25.72820357 34.56075053 C 11.69001324 22.50788305 31.59154067 H 12.68923397 22.15309206 31.88152280 H 11.41737133 22.00210470 30.65635091 H 10.98114864 22.18799780 32.36697992 C 12.26772349 23.80727217 23.58647178 H 13.29797851 23.49372440 23.78203161 H 12.26046217 24.89091622 23.43110057 C 11.35318404 21.95828276 25.05106684 C 10.93049099 26.28479033 28.55910046 H 11.16332206 26.68002484 29.55499264 H 9.93753486 26.67257047 28.29199211 H 11.65558276 26.70984192 27.85724926 H 13.68446941 24.04933256 30.61496256 H 13.12659516 24.31479488 33.07785086 NAME = C24H23NO3S:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C24H23NO3S/c1-27-21-15-13-20(14-16-21)25-22(19-11-7-4-8-12-19)24(28-2,23(25)26)29-17-18-9-5-3-6-10-18/h3-16,22H,17H2,1-2H3/t22-,24+/m1/s1 # SMILES : CO[C@@]1(SCc2ccccc2)C(=O)N([C@@H]1c1ccccc1)c1ccc(cc1)OC # Smarts: Unknown # Reference code: XEJHIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.97670468 35.75723365 34.89053058 H 27.94494405 33.27403738 36.07413684 C 27.93631791 34.68441199 33.95592993 H 28.82381658 34.03710440 34.04290506 H 27.02720520 34.07386806 34.07813408 S 29.54179931 34.18707285 43.40357941 O 27.70322520 32.50942546 40.91423189 O 26.82119672 34.45913086 43.21632171 N 28.07128792 34.80167539 40.38159030 C 27.88403426 33.68216578 41.17259014 C 28.00199586 34.52340061 42.46954914 C 28.14844657 35.77082153 41.49182687 H 27.23465208 36.38391557 41.55805369 C 29.13803005 32.48137487 43.97970863 H 28.80207525 31.90669287 43.10837903 H 28.31503050 32.54243384 44.70197723 C 31.30862415 31.21068682 43.81043117 H 31.13416825 31.11810952 42.73750390 C 29.36706142 36.64776514 41.56683377 C 31.69889817 37.10704864 41.09136507 H 32.63811193 36.81224470 40.62378889 C 30.58222530 36.28157791 40.97448240 H 30.65064632 35.34541339 40.42185572 C 28.05013144 35.01150643 38.99550179 C 28.06504259 36.31747192 38.47742164 H 28.10793073 37.17336434 39.14906373 C 28.04007573 36.52689311 37.10619040 C 27.99772794 35.44070365 36.22125754 C 27.98073926 34.13742837 36.73476486 C 28.00916254 33.92428429 38.11253646 H 27.98964620 32.91229174 38.51090305 C 26.73470379 35.38140576 44.30460885 H 25.80562337 35.14081090 44.83086779 H 27.59555747 35.27606445 44.98189669 H 26.68990705 36.42385199 43.94730433 C 30.36758603 31.88449683 44.60136765 C 30.60451141 32.00255921 45.97706718 H 29.87946650 32.52722919 46.60147311 C 31.75166046 31.45488719 46.55213385 H 31.91935323 31.55106849 47.62496641 C 32.68004897 30.78230735 45.75605460 H 33.57514025 30.35108028 46.20416760 C 32.45478955 30.66125567 44.38286143 H 33.17389406 30.13389129 43.75585421 C 29.29078097 37.85637854 42.26961070 H 28.34429293 38.15502044 42.72450489 C 30.40991541 38.67845144 42.39476330 H 30.33681549 39.61411826 42.94891544 H 28.05484392 37.53625870 36.69746529 C 31.61822682 38.30491489 41.80422532 H 32.49347992 38.94780499 41.89525928 NAME = C22H22O9:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C22H22O9/c1-11(23)12-7-6-8-13-18(12)14(15(20(25)29-3)10-17(24)28-2)9-16(21(26)30-4)19(13)22(27)31-5/h6-8,10,14H,9H2,1-5H3/b15-10-/t14-/m0/s1 # SMILES : COC(=O)/C=C(/[C@@H]1CC(=C(c2c1c(ccc2)C(=O)C)C(=O)OC)C(=O)OC)\C(=O)OC # Smarts: Unknown # Reference code: XEJKIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.06748895 28.17204950 26.52172364 C 22.76674900 27.63329543 26.52011720 C 22.30734787 26.92855758 27.64563567 C 23.11176517 26.77341302 28.77006060 C 24.40177973 27.29074063 28.77137448 C 24.89483266 27.98397234 27.65448994 C 25.60113915 29.99301367 25.80005139 C 21.84125688 27.79967141 25.34270376 O 21.79008078 28.84583748 24.71140384 C 20.96402967 26.62230220 24.96679852 H 23.88732902 29.30908918 24.71225378 H 24.65990776 26.08152962 25.24941490 H 20.51953644 26.81209813 23.98532785 H 21.53579266 25.68487186 24.95469098 H 20.15114030 26.49625131 25.69743424 H 21.30054517 26.51306921 27.64777317 H 22.73494937 26.24149611 29.64281992 H 25.03637524 27.15981836 29.64722785 H 24.98321216 30.75874704 26.29900919 H 25.90185315 23.45523825 21.98864423 O 25.65689914 24.32873420 23.87766563 C 26.24986433 23.33412788 23.02223746 H 25.92851218 22.37090784 23.42781732 H 27.34414062 23.41345815 23.04002104 O 25.77847072 29.10528828 22.38475705 H 28.39359749 28.60763569 21.77129183 C 26.26852952 28.50250833 27.64135493 C 26.63296156 29.46843254 26.76064952 C 25.41071682 27.87520041 24.41277747 C 26.24693609 28.53633935 23.34810779 C 28.43960258 29.13716610 22.73050511 O 27.55488550 28.51094609 23.68093274 C 25.27609667 26.54003688 24.47731207 C 25.92697918 25.61918029 23.52727735 O 26.60025397 25.92512796 22.55951638 C 27.24177826 27.87264366 28.60158549 O 27.73702323 26.78004047 28.42649238 C 28.38490965 28.13355132 30.64332100 O 27.39891995 28.62847111 29.71230187 C 28.02860095 29.96334344 26.73352325 O 28.95321488 29.51957175 27.39244197 O 28.17232104 30.99413447 25.85500285 C 29.51118227 31.50731911 25.73957288 H 29.43802652 29.05529143 23.16851805 H 28.16460919 30.18898309 22.58213095 H 28.15229049 27.10618985 30.94909532 H 28.34424002 28.81287092 31.49881892 H 29.37674408 28.15812710 30.17537459 H 29.86156497 31.89959096 26.70243358 H 29.45410124 32.30673811 24.99563989 H 30.19778399 30.71785681 25.40828577 H 26.07555522 30.49333369 24.95041668 NAME = C27H24O6:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C27H24O6/c1-3-32-26(30)22-13-16-9-5-7-11-18(16)20(24(22)28)15-21-19-12-8-6-10-17(19)14-23(25(21)29)27(31)33-4-2/h5-14,28-29H,3-4,15H2,1-2H3 # SMILES : CCOC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)OCC # Smarts: Unknown # Reference code: XEMYIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.57936910 38.26840923 53.52171551 C 54.17795984 40.87080180 52.49985204 C 53.05629711 40.01629514 52.79330708 C 53.29079104 38.72477060 53.29443252 H 52.44628429 38.07444976 53.51718903 C 51.73157751 40.48939624 52.58982790 H 50.90150973 39.81727549 52.81334568 C 51.49841234 41.76486927 52.13277980 H 50.47990036 42.12104346 51.98093418 C 52.59521428 42.62137926 51.87727196 H 52.41269201 43.64262688 51.54145978 C 53.89270382 42.19147350 52.05425547 H 54.70856917 42.88629980 51.87430578 C 54.83335029 36.92405308 54.05906915 C 53.92173330 34.87306312 54.83881440 H 54.53406111 34.30297605 54.12637246 C 52.55571116 34.25643905 55.04298326 H 52.00420953 34.19075134 54.09652972 O 53.71952709 36.21106607 54.30781739 H 54.48827594 34.95119190 55.77708519 H 51.95838183 34.84124186 55.75391800 C 56.95126800 43.38725034 49.14867244 C 56.86157933 42.97170892 50.52105109 C 56.86694758 41.61951059 50.86614380 C 57.03152623 40.64877898 49.83573425 C 57.10638561 41.06247107 48.45818214 C 57.05704136 42.43241375 48.14991708 H 57.11209915 42.75034418 47.10990239 C 57.24419408 40.08917025 47.43161433 H 57.29055715 40.43122541 46.39644907 C 57.32738843 38.75035248 47.73282186 H 57.43457620 38.01021399 46.94036157 C 57.29090844 38.34042524 49.08652056 H 57.38485626 37.28171772 49.33013128 C 57.14811212 39.25686151 50.10602129 H 57.15184519 38.90728299 51.13491488 C 55.69724180 39.11666598 53.21368165 C 55.50824279 40.39117643 52.67747559 C 56.72570652 41.23177396 52.32897226 H 57.61955993 40.67927924 52.64566900 H 56.71175931 42.15433903 52.92329412 O 55.96427942 36.46559626 54.27129479 O 56.95830997 38.67139812 53.42197571 H 56.86644453 37.74468773 53.79248033 O 56.74589650 43.89951513 51.49965989 C 56.91289812 44.82305574 48.83646536 C 56.96300618 46.51240359 47.16654798 H 57.79176187 47.02265645 47.67671217 H 56.02464273 46.94486502 47.54075926 C 57.07478608 46.60044405 45.66064375 H 57.05183103 47.65367539 45.35129631 H 56.24154603 46.08197251 45.16952667 H 58.01566729 46.16081575 45.30603172 O 56.99758765 45.10357268 47.52314312 O 56.81077819 45.71465299 49.69023916 H 56.74970661 44.78941559 51.03845105 NAME = C11H18N2O2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C11H18N2O2S/c1-6(2)8-10(15)13-7(9(14)12-8)5-16-11(13,3)4/h6-8H,5H2,1-4H3,(H,12,14)/t7-,8-/m0/s1 # SMILES : CC([C@@H]1NC(=O)[C@H]2N(C1=O)C(C)(C)SC2)C # Smarts: Unknown # Reference code: XENVES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.82302487 18.22251715 20.74690218 C 20.59315280 18.76804270 20.54347386 H 20.34933301 17.73253982 20.27670032 H 21.58313085 18.77459491 21.01591688 O 19.80475728 21.61031466 19.88595604 C 20.59571711 23.04348322 21.61290696 H 19.78302677 23.77483090 21.45028611 C 20.05017097 21.70790715 21.08863876 C 19.53338806 19.31108288 21.50804059 C 21.79458115 23.47582546 20.72337831 H 21.39771086 23.43916730 19.69886510 C 22.22439946 24.91551437 21.02413609 H 21.37731513 25.61374174 20.96672856 H 22.97832034 25.24712105 20.29810934 C 22.96656133 22.49486498 20.82716006 H 22.66861695 21.47823184 20.53774270 H 20.62588068 19.37130480 19.62826495 C 18.12417360 19.26571134 20.91170248 H 18.10297388 19.79555422 19.95235953 H 23.37104050 22.45329349 21.84856535 H 23.78238373 22.80223999 20.15993367 S 19.52638359 18.29515785 23.07161913 O 21.11606182 22.11716890 25.09612891 N 19.90993115 20.68199773 21.97543229 N 20.96198415 23.03272981 23.01972425 C 20.47732146 19.53564111 23.98739064 H 20.27269641 19.43557704 25.05714455 H 21.55760408 19.43663397 23.81538503 C 19.94755563 20.84998789 23.43228526 H 18.91772876 20.99105284 23.81310159 C 20.74579581 22.05064890 23.92672353 H 22.68557391 25.01891576 22.01908954 H 21.45743163 23.84200807 23.38682451 NAME = C33H22S2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C33H22S2/c1-3-11-23(12-4-1)25-19-21-34-31(25)33(32-26(20-22-35-32)24-13-5-2-6-14-24)29-17-9-7-15-27(29)28-16-8-10-18-30(28)33/h1-22H # SMILES : c1ccc(cc1)c1ccsc1C1(c2ccccc2c2c1cccc2)c1sccc1c1ccccc1 # Smarts: Unknown # Reference code: XENVUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.63382928 27.52156624 28.17105900 C 14.28925266 29.58053027 28.77578457 C 14.82126739 28.32231259 28.88403854 C 17.96545357 25.23371670 29.43652638 H 18.67849563 24.92382189 28.67235161 C 17.77425277 24.45033282 30.57654235 H 18.33455667 23.52460764 30.70737427 C 16.85230851 24.85795299 31.54210911 H 16.68070358 24.24617520 32.42806406 H 17.42842289 27.04720569 28.40100982 S 14.32082944 28.44979026 33.33518409 S 14.78457642 30.57472796 30.07489240 C 16.52046885 29.62606987 32.08325403 C 18.02280652 29.51033548 31.75062218 C 18.81048145 28.37963412 31.56590673 H 18.40417312 27.38225551 31.70197752 C 20.16229720 28.53766301 31.25005276 H 20.78528141 27.65255374 31.12443822 C 20.72389115 29.81000468 31.11110683 H 21.78004224 29.91206719 30.86171830 C 19.94571318 30.94811284 31.31938767 H 20.38988508 31.94126154 31.24667799 C 18.59956668 30.79263049 31.65444307 C 17.61568552 31.79032673 32.06167319 C 17.73217246 33.17213689 32.22815403 H 18.65936934 33.68797909 31.97712080 C 16.64630631 33.88465950 32.74009618 H 16.72455819 34.96286091 32.87988509 C 15.46546956 33.22513391 33.09470046 H 14.63363860 33.79100603 33.51329464 C 15.34398630 31.84170635 32.92432556 H 14.42437873 31.33329324 33.21356527 C 16.41450830 31.13449703 32.38875648 C 16.02207351 28.80356930 33.26306639 C 16.67668369 28.27229040 34.36578894 C 15.78321404 27.56244624 35.22892248 H 16.11430256 27.07403078 36.14341206 C 14.48065555 27.58770880 34.80909685 H 13.60821579 27.14939778 35.28218624 C 18.12019343 28.37576351 34.67198592 C 18.88482934 27.20995361 34.83255879 H 18.40320264 26.23816691 34.71834440 C 20.25327694 27.28650773 35.08475559 H 20.83640802 26.37127622 35.18915672 C 20.87838769 28.53066710 35.18663851 H 21.95077844 28.59172105 35.37152656 C 20.12190296 29.69590569 35.05336724 H 20.60037537 30.67154333 35.13759255 C 18.75236789 29.61978065 34.80793581 H 18.16403236 30.53187153 34.71298565 C 15.63862118 28.14469291 30.04061978 C 15.71205990 29.30523703 30.80930547 C 16.34596188 26.85779162 30.25616075 C 17.25521547 26.42210161 29.27700931 C 16.14036843 26.04701423 31.38223521 H 15.41972660 26.34889373 32.13855706 NAME = C28H16BF15O4:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C28H16BF15O4/c1-5-45-27(7(3)9-12(30)18(36)24(42)19(37)13(9)31)47-29(11-16(34)22(40)26(44)23(41)17(11)35)48-28(46-6-2)8(4)10-14(32)20(38)25(43)21(39)15(10)33/h5-6H2,1-4H3/b27-7-,28-8- # SMILES : CCO/C(=C(/c1c(F)c(F)c(c(c1F)F)F)\C)/OB(c1c(F)c(F)c(c(c1F)F)F)O/C(=C(\c1c(F)c(F)c(c(c1F)F)F)/C)/OCC # Smarts: Unknown # Reference code: XERDEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 47.63994270 26.37627704 24.86582072 F 50.56015021 24.16186281 27.60179103 F 48.03223344 28.16554893 27.63343950 F 49.16287007 31.70683560 27.44289660 F 47.83121129 32.22561036 25.10705675 F 48.68342563 31.07847589 22.77549986 C 49.33438696 26.18862756 27.56772532 C 49.54055532 24.91033945 28.07864823 C 48.27168604 26.91804419 28.09275821 C 48.87575385 25.90273484 24.61450507 C 48.00619213 23.94367304 23.33743971 H 47.04397532 24.44953100 23.46322684 H 48.18929665 23.79669888 22.26278246 H 47.93121344 22.94646776 23.79371797 C 47.36337903 27.73871690 24.41320232 H 46.35042710 27.92657967 24.78586052 H 48.04774776 28.43102100 24.92138822 C 47.45081325 27.86363600 22.90570811 H 47.16731160 28.87957473 22.60172303 H 48.47146637 27.68049506 22.54504467 H 46.77300782 27.15521864 22.41258842 C 50.67915823 30.29189676 26.28506149 C 49.56820405 31.13539323 26.29979287 C 48.89425408 31.41036631 25.11065513 C 49.33574586 30.82709733 23.92304503 C 50.42800091 29.96213242 23.94174411 F 48.94677725 23.12608289 29.53920308 F 46.87748866 24.61460257 30.52279188 F 46.42012359 27.13415944 29.57292812 C 48.72716668 24.36098009 29.06812959 C 47.66871770 25.12084073 29.57102076 C 47.43598410 26.40971448 29.08468406 F 50.07607113 22.33687500 25.11915514 F 52.60377632 21.42447245 24.79950754 O 49.92992831 26.66998309 25.08961720 O 51.43711506 27.33068977 26.78946041 O 53.57632291 27.03538617 26.04847365 F 54.40734394 22.86358562 23.33242083 F 53.65992401 25.23232056 22.19207863 F 51.12958796 26.13329195 22.46331565 F 51.32546866 30.10986736 27.44919502 F 50.77203538 29.37799155 22.77826637 C 49.11297483 24.75267842 23.95495338 C 50.50847900 24.27126519 23.80954709 C 50.93218625 23.06222859 24.37723979 C 52.23105668 22.57759167 24.22496979 C 53.15431129 23.31239047 23.48070806 C 52.77037131 24.52249137 22.90218274 C 51.46255094 24.98003842 23.06401868 C 52.43244912 27.73592197 25.92228624 C 52.33801287 28.80017641 25.09473939 C 53.47947825 29.16743518 24.18175802 H 54.27167575 28.41474339 24.23364529 H 53.15025345 29.24913640 23.13784060 H 53.91168091 30.13842086 24.46747530 C 53.48166105 25.63097929 26.40525976 H 53.19324272 25.54565128 27.46228687 H 52.69859230 25.15609463 25.79734656 C 54.83379175 25.00771809 26.14198091 H 54.80092243 23.93759249 26.38540485 H 55.11970155 25.11267839 25.08796760 H 55.60993629 25.47696813 26.75946984 C 51.14219040 29.66650328 25.11483055 NAME = C34H22O2:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C34H22O2/c1-3-13-31-21-22-32-14-4-2-12-30(32)20-18-28-10-8-16-34(26-28)36-24-6-5-23-35-33-15-7-9-27(25-33)17-19-29(31)11-1/h1-16,25-26H,23-24H2/b6-5+ # SMILES : C\1=C/COc2cccc(c2)C#Cc2ccccc2C#Cc2c(C#Cc3cc(OC1)ccc3)cccc2 # Smarts: Unknown # Reference code: XEVPIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.80768674 20.33535284 27.63268308 C 8.72866735 21.72628156 26.39834013 C 8.57079710 20.38435089 26.72249442 H 7.63281263 19.87933070 26.49348976 C 9.61285713 19.68678408 27.34378675 H 9.49226384 18.63493360 27.60123722 O 10.83842345 25.30519926 21.75510777 C 12.09738957 25.70559897 22.12109141 H 12.56245980 26.98614924 20.42610288 C 8.53786111 27.79744128 21.79388754 H 7.70149122 27.09918849 21.69102570 C 10.10639176 26.10996426 20.80383991 H 9.20121742 25.52536882 20.60139094 H 10.67176922 26.19547745 19.86078563 C 9.76031734 27.44836942 21.38080041 H 10.58599916 28.14828998 21.53701147 C 8.27045371 29.06375556 22.54604896 H 9.10319047 29.77501449 22.41946791 H 7.34128175 29.55328428 22.22880692 O 8.05964622 28.77826788 23.95499028 C 9.92962095 22.40763544 26.68203417 C 9.09227573 26.91288731 25.02256410 H 8.20271711 26.32720378 24.79994814 C 10.05386071 23.77744166 26.35978849 C 10.17610754 26.32809581 25.70677397 C 11.37880304 28.42434990 25.53612015 H 7.92157335 22.27941189 25.92028318 C 10.11493608 24.96351558 26.08010409 C 10.30360400 29.00182055 24.85665206 H 10.34428627 30.04175831 24.53336489 C 9.15995233 28.23675228 24.60209687 C 11.32659487 27.10135061 25.96290398 H 14.62096711 22.28899966 30.10113368 H 11.62610813 19.80036403 28.11218321 C 12.90598850 26.57216628 21.37197522 C 14.17541477 26.91168709 21.84790497 H 14.79911133 27.58624249 21.26122482 C 12.56792763 25.17640421 23.32581269 H 11.92659342 24.51251646 23.90174325 C 15.23647296 24.30227279 27.40158167 C 14.55434242 23.37457984 28.24503836 C 13.30453725 22.82484531 27.87716242 C 14.29273410 25.06003050 25.06356348 C 16.47828179 24.81903340 27.82431723 H 16.99182760 25.52538417 27.17367729 C 14.64706766 26.41223284 23.05406258 H 15.62863718 26.69123530 23.43189880 C 17.04032633 24.43806381 29.03656730 H 18.00127077 24.85177855 29.34110539 C 12.22582731 22.32321701 27.60605464 C 15.14875871 22.99926686 29.46639678 C 14.70241156 24.69803011 26.15447577 C 13.83703439 25.53414860 23.80827034 H 12.27152564 29.01740184 25.73363445 C 16.37406644 23.52363836 29.86018073 H 16.81187892 23.22069969 30.81084010 H 12.17139849 26.64501926 26.47502279 NAME = C22H26N4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C22H26N4/c1-23-13-5-9-17(23)21(18-10-6-14-24(18)2)22(19-11-7-15-25(19)3)20-12-8-16-26(20)4/h5-16,21-22H,1-4H3 # SMILES : Cn1cccc1C(C(c1cccn1C)c1cccn1C)c1cccn1C # Smarts: Unknown # Reference code: XEWGEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.23209613 33.69141814 24.05509058 C 28.31036126 32.66888693 24.24825029 H 28.26504288 32.01380549 25.11083847 C 27.46568066 32.61344040 23.11126185 H 26.64722152 31.92394558 22.93680409 C 27.89117712 33.60111778 22.24565803 H 27.53043482 33.89428767 21.26646626 H 26.80754551 33.90580178 25.95133343 H 29.11771190 34.27502007 26.75353514 H 29.26023646 34.13798578 29.07366797 C 27.69552552 37.87414336 24.77624818 H 27.51513774 38.81995600 24.27763576 C 28.95177416 37.27908816 25.05395767 H 29.92346441 37.69591559 24.81455247 C 29.67416769 35.34165334 22.18251661 H 29.55976568 36.27259307 22.75213161 H 29.25616316 35.48927844 21.18164964 N 27.35534883 35.94103306 25.84587458 C 26.64887637 34.84884741 26.48949464 H 26.96647817 34.73316918 27.53549373 H 25.57897126 35.08014659 26.48311504 C 26.72894929 37.02558385 25.27774329 H 25.64781331 37.10283162 25.28610123 C 28.72641254 36.07783160 25.71627719 C 29.69049797 35.02157371 26.18794528 N 32.64726552 33.30296695 25.30217660 C 33.35373798 34.39515261 24.65855655 H 33.03613619 34.51083084 23.61255745 H 34.42364310 34.16385344 24.66493616 C 33.27366508 32.21841616 25.87030788 H 34.35480106 32.14116840 25.86194995 C 31.27620182 33.16616840 25.43177398 C 30.31211638 34.22242629 24.96010589 C 32.30708884 31.36985664 26.37180297 H 32.48747662 30.42404399 26.87041539 C 31.05084020 31.96491183 26.09409349 H 30.07914995 31.54808440 26.33349868 C 30.32844667 33.90234664 28.96553455 H 30.44284868 32.97140691 28.39591954 H 30.74645121 33.75472153 29.96640152 H 33.19506883 35.33819824 25.19671776 H 30.88490245 34.96897993 24.39451603 H 30.74237790 35.10601420 22.07438320 N 31.04309185 34.99357471 28.32931443 C 30.77051823 35.55258186 27.09296060 C 31.69225308 36.57511309 26.89980090 H 31.73757145 37.23019453 26.03721272 C 32.53693369 36.63055960 28.03678933 H 33.35539282 37.32005443 28.21124710 C 32.11143723 35.64288221 28.90239315 H 32.47217954 35.34971231 29.88158491 NAME = C28H29BrN2O2S2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C28H29BrN2O2S2/c1-19-7-13-25(14-8-19)35(32,33)30-17-22-16-24-18-34-28(21-9-11-23(29)12-10-21)31(24)27(22)26(30)15-20-5-3-2-4-6-20/h2-14,22,24,26-28H,15-18H2,1H3/t22-,24-,26+,27-,28+/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1C[C@H]2[C@@H]([C@H]1Cc1ccccc1)N1[C@@H](C2)CS[C@@H]1c1ccc(cc1)Br # Smarts: Unknown # Reference code: XICFOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.51844939 34.57351001 37.71443513 C 9.65145715 34.60656412 38.06254030 C 10.67633973 34.64339206 39.00086691 H 11.71595801 34.64458709 38.68357651 C 13.11010797 37.09841575 38.09778798 H 13.70095591 36.21525404 37.82501854 Br 10.08320087 34.57868992 36.20328551 C 11.98198549 35.32653971 45.01764907 H 12.51082217 34.87221300 44.16157236 H 12.66547454 35.34234484 45.87368628 C 10.67401076 34.57911675 45.32091574 H 10.41641985 34.68555156 46.38085084 C 10.61229387 33.12983754 44.84343472 H 11.52636832 32.55902823 45.05215943 H 9.77961858 32.62052323 45.35008380 C 10.31915220 33.22943234 43.33439492 H 11.24270622 33.08103144 42.75224980 C 9.26628834 32.22279535 42.79712794 H 9.53528327 31.86373704 41.79513952 H 9.15607307 31.35710676 43.46083703 C 8.68047711 34.64713859 42.26067154 H 8.04543870 35.51112127 42.50089162 C 9.65395928 35.28909760 44.42483529 H 8.62102951 35.17355276 44.79923943 C 9.02527406 34.64540035 40.78415493 C 8.01161243 34.60158043 39.81703143 H 6.96758974 34.55368003 40.12881277 C 10.35547634 34.68640358 40.35843105 H 11.15016073 34.77197268 41.09781526 C 13.65812562 36.66932679 41.85335808 H 14.33070665 36.14499567 42.53038195 C 13.76636081 36.50748775 40.47241902 H 14.52168112 35.82884938 40.07291881 C 9.52166215 36.31549835 49.44868391 H 9.59129793 35.95144481 50.47369127 C 8.38778474 36.04282438 48.68173501 H 7.56457196 35.46782307 49.10637296 C 8.30391266 36.50987840 47.36933123 H 7.41332136 36.29249715 46.77655687 N 9.82669105 34.61771180 43.12551700 S 7.68305682 33.11341031 42.72518975 H 12.14032660 37.03225142 37.58692007 H 13.63048031 37.97924651 37.69259406 C 10.08155101 36.76458032 44.38379728 H 9.94047095 37.15301125 43.36236282 C 12.71138699 37.55926537 42.36696607 C 12.94547081 37.22090865 39.58804931 C 11.98387811 38.08646788 40.12967614 H 11.32845413 38.64554515 39.46046843 C 11.86540346 38.26448276 41.50425686 H 11.15018303 38.97548625 41.91414268 C 9.29370853 37.68055724 45.35373563 H 8.24971570 37.70312152 45.00539764 H 9.69663154 38.69508993 45.24184728 C 9.34686199 37.25212428 46.79741080 C 10.47073521 37.53979842 47.58742495 H 11.28234517 38.13226179 47.16601437 C 10.55890477 37.07171568 48.89851625 H 11.44129054 37.30373186 49.49530459 N 11.52624341 36.69288602 44.70629546 O 11.96871444 39.11454440 44.31872698 S 12.58908884 37.81738800 44.12860575 O 13.87287177 37.49318823 44.71666409 NAME = C22H30PS:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C22H30PS/c1-17(2)21-15-14-18(3)16-22(21)23(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-23H,14-16H2,1-3H3/t18-,21+,22+/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@H](C1)P(c1ccccc1)(c1ccccc1)[S])C(C)C # Smarts: Unknown # Reference code: XIFCEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.05709835 27.05803292 34.97183152 C 36.28668959 28.57779279 35.07942385 C 36.59623966 28.58226524 32.51438515 H 37.65064626 28.27966827 32.61146880 H 37.34718244 28.70787612 35.37844308 H 35.99837225 27.68155682 32.33128006 H 36.73197925 26.64873710 34.20845966 H 35.03083212 26.86384801 34.63032568 H 36.07584355 25.25373528 36.16768617 C 36.30632030 26.32306991 36.29237083 C 32.15614528 28.62638362 38.19915902 C 35.49325282 26.90277083 37.45456757 C 31.66014525 28.69776159 39.50111468 C 35.78016950 28.40345457 37.56535703 H 36.85386187 28.53849579 37.79050495 H 35.23600219 28.83691855 38.41473027 C 35.77406017 26.18835382 38.77613222 H 35.15359453 26.59344445 39.58832147 H 36.82859122 26.30145481 39.07239565 H 35.56518743 25.11210526 38.69911689 H 31.91958465 27.77946050 37.55408837 H 34.42397644 26.77282194 37.21415952 H 31.03709425 27.89010423 39.88550911 H 37.37979321 26.37954983 36.55246171 P 33.64323544 29.45039991 35.98792441 C 33.48559193 31.12887827 35.23714635 C 34.26948061 32.22694399 35.62214760 C 32.50650471 31.30831484 34.25318685 C 33.09397429 33.64651706 34.05755644 C 34.07421565 33.47718468 35.03614798 C 32.31157743 32.55877810 33.66776723 C 36.11733356 29.36044364 33.74707776 C 36.84978844 30.70797576 33.80269270 H 31.91184106 30.44580028 33.94914571 H 34.69616031 34.31856316 35.34167830 H 32.94509027 34.62317853 33.59710478 H 35.04204742 29.55208958 33.59968821 H 36.51963131 29.21575321 31.61975952 H 36.57918753 31.30697791 34.68017698 H 36.62035968 31.31711513 32.91777960 H 31.54688425 32.68106628 32.90069256 H 37.93941924 30.55193899 33.82838896 C 32.74269201 30.83487225 39.79739509 C 35.48927475 29.18752097 36.27181217 C 33.24333218 30.76328839 38.49787128 C 32.95737359 29.65405094 37.68921066 C 31.95419007 29.80003822 40.30424279 H 35.05148087 32.12157510 36.37375271 H 35.84850294 30.21683471 36.43032835 H 31.56450704 29.85798962 41.32056428 H 32.96734827 31.70494844 40.41448091 H 33.84947139 31.58502491 38.12099020 NAME = C33H28O4:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C33H28O4/c1-33(2)27-9-15-29(16-10-27)34-19-3-5-21-36-31-13-7-25-8-14-32(24-26(25)23-31)37-22-6-4-20-35-30-17-11-28(33)12-18-30/h7-18,23-24H,19-22H2,1-2H3 # SMILES : CC1(C)c2ccc(cc2)OCC#CCOc2ccc3c(c2)cc(OCC#CCOc2ccc1cc2)cc3 # Smarts: Unknown # Reference code: XIGBUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 63.65007034 56.34144879 60.93840734 H 63.93468860 57.88251917 60.09312563 C 62.04320806 57.70736258 60.98685935 C 60.85873069 57.96604703 60.99888293 C 59.45363179 58.34486068 60.93841617 H 58.82766155 57.47223421 60.70860129 O 64.15298566 57.85965842 62.17815729 C 60.32013546 62.52120555 58.72901907 H 60.33674753 63.05674270 57.77947451 C 59.74581671 61.25946345 58.76645312 H 59.30056257 60.81631345 57.87635791 C 62.83595670 64.28957889 58.83924770 C 63.71993950 63.22978514 59.07788833 C 64.86855823 63.03763730 58.31494556 H 65.52597203 62.20772278 58.56153541 C 65.16191311 63.92511793 57.27384029 C 64.29491725 64.98937199 57.01547520 H 64.53070144 65.67521543 56.20245578 C 63.14918084 65.16239860 57.78938754 H 62.49514471 66.00209081 57.55857525 C 67.21105073 62.79959176 56.71521116 H 67.91776459 62.84338396 55.87582645 H 66.71896153 61.81069449 56.68641407 C 67.91034400 62.98237853 57.98287866 C 68.41169225 63.18222167 59.06767671 C 60.59841615 65.49494866 59.19802250 H 61.03458990 66.50291748 59.16865879 H 60.24952269 65.24660923 58.18789587 O 66.26154440 63.83642002 56.44683258 H 59.11835154 58.73962174 61.91418764 C 59.75850083 60.51783388 59.95446499 C 60.34180244 61.06575604 61.09692656 H 60.40075860 60.50863665 62.02931022 C 60.89992739 62.34703108 61.04136650 H 61.36226991 62.73831605 61.94520064 C 60.91212391 63.09914198 59.86597709 C 61.60597894 64.46449576 59.74864831 H 63.51187562 62.52126007 59.88004535 C 68.90094062 63.45349292 60.41282264 H 69.28006460 62.53048179 60.88592748 C 66.86325846 63.30406989 61.69342985 C 65.95197996 64.00455093 62.52568491 H 66.13410043 65.06155105 62.71375100 C 64.88003306 63.35051120 63.07869901 H 64.19160470 63.89164520 63.72930457 C 63.56836110 61.26428588 63.40910077 H 62.88174896 61.80054808 64.06634652 C 63.38519601 59.91968890 63.16916672 H 62.56749508 59.36254579 63.62280914 C 64.28892247 59.23320123 62.32701275 C 65.34628392 59.89240543 61.73212425 H 66.04324015 59.33423764 61.10536197 C 66.66761131 61.96552463 61.41101123 H 67.34047246 61.41913765 60.75264521 C 64.64904922 61.97214267 62.82925195 C 65.56137894 61.27289124 61.97154423 H 59.71933126 65.53094205 59.85441044 C 62.10225016 64.99097343 61.11206648 H 62.84576879 64.32448577 61.56362147 H 61.26930828 65.12325836 61.81791007 H 62.58683294 65.96564467 60.96893522 O 59.16950137 59.27513895 59.88451528 O 67.90924610 64.06996461 61.24897898 H 69.72454033 64.17919741 60.38884062 NAME = C25H24O6(2):GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C25H24O6/c1-29-22(27)21(23(28)30-2)19-13-14-25(31-19)16-24(15-20(25)26,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19,21H,15-16H2,1-2H3/t19-,25+/m1/s1 # SMILES : COC(=O)C([C@H]1C=C[C@]2(O1)CC(CC2=O)(c1ccccc1)c1ccccc1)C(=O)OC # Smarts: Unknown # Reference code: XIJLAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 4.68950220 14.90241562 25.54601157 O 4.31884059 12.07083889 24.81052620 O 3.86963805 17.68406120 22.46286748 O 3.85904073 19.31849851 24.03830129 C 5.77166580 13.96146745 25.45107934 H 5.94580873 10.72020232 26.54165124 H 5.17017158 11.92277642 27.57229986 C 5.18000497 12.50804668 25.53753180 C 5.73049164 15.21439176 23.49145129 H 5.94925592 15.64237696 22.51724929 C 4.59306586 15.68351393 24.34605738 H 3.61916632 15.49169238 23.86400155 C 4.61256752 17.19376244 24.73084889 H 3.95709581 17.31040986 25.60471449 C 4.07893435 18.05844960 23.59638556 C 3.40998605 20.25090661 23.03163748 H 3.28409419 21.20278194 23.55400034 H 2.45987758 19.91944900 22.59551295 C 9.18937606 11.00195265 24.10530144 H 9.04344135 10.28204469 23.29998172 H 7.18600999 10.76377124 24.82510078 O 6.83111730 18.10598114 24.33008187 O 6.24424217 17.46723364 26.42795601 C 6.68838322 14.03698401 26.68426118 H 6.06815847 14.41905652 27.50708050 H 7.52624225 14.72761146 26.53982244 C 7.14722288 12.58074430 26.98584061 C 5.84152483 11.79819837 26.70586580 C 6.40473626 14.25153486 24.11999544 H 7.28091167 13.72195791 23.75560761 C 7.62315341 12.35655937 28.42190967 C 7.68688184 13.37844632 29.37521224 H 7.39832327 14.39476275 29.11080183 C 8.12329937 13.11958361 30.67807534 H 8.16568307 13.93348984 31.40221242 C 8.50317336 11.83227354 31.05028114 H 8.84186977 11.62981713 32.06608940 C 8.45167016 10.80382579 30.10548399 H 8.75301284 9.79290004 30.38046791 C 8.02296978 11.06667407 28.80759214 H 8.01049157 10.25949809 28.07393957 C 8.28360807 12.20028466 26.02153794 C 9.52864838 12.83281066 26.16723766 H 9.67770846 13.53954766 26.98477130 C 10.58122919 12.56262125 25.29805148 H 11.53761639 13.06766845 25.43438016 C 10.41532251 11.64442368 24.25731471 H 11.23761892 11.43165219 23.57470409 C 8.13389604 11.27627806 24.98104810 C 6.01321295 17.66007757 25.10698790 C 7.57838010 17.80090740 26.86379428 H 7.75744884 18.87848415 26.76268633 H 8.32504917 17.25889000 26.27053879 H 7.62400439 17.50124289 27.91451499 NAME = C13H10N4S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H10N4S/c18-13-16-15-12(10-6-8-14-9-7-10)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,18) # SMILES : S=c1[nH]nc(n1c1ccccc1)c1ccncc1 # Smarts: Unknown # Reference code: YAMSEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.51492639 24.86757179 37.49744745 C 43.30410810 24.50352955 38.82413906 H 43.75466375 24.11952708 36.74388464 H 43.37933731 23.45480209 39.12091527 S 44.50265956 28.92851657 32.75251715 N 43.58566745 26.51693816 33.63118889 N 43.31001341 25.79444992 34.74587260 C 44.05339324 27.78382230 33.85873263 H 43.42605668 26.12670209 32.71054180 N 44.06262521 27.82734465 35.26151859 C 43.60543025 26.60301086 35.74064736 C 43.41734349 26.22131776 37.14153280 C 42.91369082 26.66204525 39.45211011 C 43.10272982 27.13769083 38.15520211 C 44.60252873 28.91143135 36.02041457 C 44.49447080 31.20174437 36.74920258 C 43.97023752 30.15528751 35.99208540 H 42.66687774 27.36116931 40.25458625 H 42.99533245 28.20047070 37.94992163 H 44.00610383 32.17534968 36.73111383 H 43.08194003 30.29428981 35.37902625 C 45.75768747 28.70919950 36.77709432 C 46.26900210 29.75948471 37.53783945 C 45.63830120 31.00463263 37.52564898 H 46.24363092 27.73444980 36.77094240 H 47.16633239 29.60451560 38.13571216 H 46.04228768 31.82524312 38.11768520 NAME = C11H7Cl3N2O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H7Cl3N2O/c12-6-3-8(14)9(4-7(6)13)16-10(17)11(5-15)1-2-11/h3-4H,1-2H2,(H,16,17) # SMILES : N#CC1(CC1)C(=O)Nc1cc(Cl)c(cc1Cl)Cl # Smarts: Unknown # Reference code: AWUTIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 26.95889986 36.81208454 22.17982806 H 28.60506373 41.39640059 21.85210871 C 27.84909617 39.38347965 21.97126735 C 28.03435840 38.11562649 22.54156108 Cl 30.88762181 41.47519199 23.53466470 O 30.89536606 36.51932768 25.22515022 N 31.07610772 38.73474919 24.60829374 H 31.64211600 39.57325716 24.74635152 N 33.78792355 40.14349313 26.15438047 C 29.79480957 40.17490583 23.15901501 C 28.73960488 40.40988035 22.28878808 C 29.09460420 37.88124098 23.41530008 H 29.23201618 36.89739152 23.85265052 C 29.99422423 38.90456859 23.74067986 C 31.46262794 37.60392792 25.28075398 C 32.70132677 37.78498797 26.14456433 C 33.60424160 36.55098593 26.27901558 H 33.28805280 35.70294910 25.67502056 C 33.32212490 39.07530720 26.16930110 H 34.67323621 36.74458425 26.32618044 C 32.74748111 36.94130896 27.42604659 H 33.20466295 37.41365210 28.29226252 H 31.84542546 36.36018126 27.60644163 NAME = C24H23N3O5:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C24H23N3O5/c1-3-31-24(30)20-16(2)25-27(17-10-5-4-6-11-17)23(20)32-15-9-14-26-21(28)18-12-7-8-13-19(18)22(26)29/h4-8,10-13H,3,9,14-15H2,1-2H3 # SMILES : CCOC(=O)c1c(C)nn(c1OCCCN1C(=O)c2c(C1=O)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: XIMTIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.19270500 41.52528804 26.54624547 C 16.71144941 40.61202213 28.68191611 C 17.94022323 39.94200470 28.38656337 C 15.94173648 41.41610463 27.73569700 C 14.11237987 42.91447401 27.45978601 H 13.72782485 42.30708869 26.62814635 H 14.76744890 43.68435194 27.02769370 C 12.99957692 43.51784238 28.29086673 H 12.33822678 42.74165668 28.69851736 H 12.39106507 44.18635364 27.66753243 H 13.40302710 44.10267268 29.12742840 C 18.66526612 39.84789545 27.08852852 H 19.58298626 39.26583829 27.22962105 H 18.92091322 40.84379253 26.70370396 H 18.04248227 39.37091129 26.32066083 O 14.89267076 41.00764937 35.27775369 O 11.30403733 38.41310279 33.99730963 O 15.54497469 40.73628499 30.91396470 N 13.25502342 39.64095784 34.33502694 N 17.57742346 39.64564402 30.48884438 N 18.45334738 39.37101602 29.47126316 C 13.81430307 40.44464162 35.34427949 C 12.86107900 41.06108614 37.69639782 H 13.71443988 41.67221627 37.98810842 C 11.76603149 40.87200511 38.54964673 H 11.76062718 41.34510331 39.53130650 C 10.67552050 40.08378723 38.16228040 H 9.83879078 39.95613544 38.84865548 C 10.64386849 39.45843989 36.90890343 H 9.80073550 38.84248290 36.59825242 C 11.99556338 39.13083462 34.69743194 C 12.82085711 40.43842653 36.45735681 C 11.73223007 39.65157647 36.07067343 C 13.90003966 39.38165289 33.05995234 H 13.68792042 38.33893287 32.78650388 H 14.97848855 39.48941482 33.22065930 C 13.42296470 40.32932443 31.95256347 H 12.36378008 40.13420234 31.72981695 H 13.49910619 41.37138778 32.29680909 C 14.21905545 40.18285900 30.67110442 H 14.32995541 39.12716740 30.37498190 H 13.75353521 40.73523043 29.84597285 C 16.51287696 40.38332272 30.05071524 C 17.82844817 39.12650923 31.78708494 C 17.51214755 39.86338865 32.93391104 H 17.07560210 40.85528208 32.85004265 C 17.76308795 39.31418099 34.19145802 H 17.49663262 39.88800303 35.07795454 C 18.42068264 37.86312385 31.89632704 H 18.67709675 37.32042634 30.98918981 C 18.34496734 38.05150592 34.30929473 H 18.54313038 37.62966683 35.29425725 C 18.67962011 37.33394787 33.15811954 H 19.14108012 36.35009256 33.24093644 NAME = C13H4F10N2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H4F10N2S/c14-7(11(15,16)17)8-10(12(18,19)20,13(21,22)23)25-6-4-2-1-3-5(6)24-9(25)26-8/h1-4H/b8-7+ # SMILES : F/C(=C\1/Sc2n(C1(C(F)(F)F)C(F)(F)F)c1c(n2)cccc1)/C(F)(F)F # Smarts: Unknown # Reference code: XINCEC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 121, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 22.60672934 65.28898475 67.20032852 S 22.48325124 66.95137738 62.71897504 F 26.57064313 68.12783514 62.51494142 F 26.46883070 65.95341625 62.35494413 F 24.89420968 67.18837397 61.46913269 C 23.64584452 66.97770062 64.04943004 N 19.88928189 66.71342947 63.62532625 C 21.16774629 66.76592066 63.83860185 C 24.97753112 67.01467352 63.84344732 C 25.72464526 67.07173444 62.53009934 F 24.63806845 66.01848785 66.98606269 F 22.42441417 69.24218623 65.55776799 F 22.70527330 68.22122446 67.47076764 F 24.42515193 68.71939388 66.23355812 F 25.86235157 66.97149896 64.85457304 N 21.55979333 66.71769610 65.16700132 C 20.35916814 66.67939393 65.90610263 C 20.04851274 66.66476234 67.26454111 H 20.81007964 66.69379253 68.03676197 C 18.69621303 66.61396682 67.60398809 H 18.42204298 66.60440911 68.65818687 C 17.68726198 66.57407057 66.62843677 H 16.64457816 66.53127585 66.94103985 C 17.99854763 66.59337326 65.27234192 H 17.22907450 66.56957774 64.50245215 C 19.34554064 66.65432497 64.90865419 C 22.96815542 66.91925396 65.44612759 C 23.52323715 65.70378314 66.30423872 C 23.14978396 68.30244362 66.19719386 NAME = C22H38AsBrSi:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C22H38AsBrSi/c1-20(2,3)15-13-16(21(4,5)6)18(17(14-15)22(7,8)9)23-19(24)25(10,11)12/h13-14H,1-12H3 # SMILES : Br[C]([Si](C)(C)C)[As]c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: XIQBII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.34415344 48.68195405 47.08190139 H 33.03639901 48.13592117 46.97323734 H 32.28401772 49.02099807 45.63216759 C 32.61141242 50.05380927 48.91293402 H 33.30713830 49.30131256 49.30872569 H 31.58943288 49.69532076 49.09516160 H 32.72943692 53.88709472 40.22150059 C 33.38704274 52.06963524 43.75238447 Br 34.08992748 53.57010930 44.71746541 As 33.68868575 50.33056853 44.15408256 C 34.27390461 50.60908642 47.04497538 C 32.79614029 50.27461125 47.39373720 H 32.73147259 50.97731874 49.49436997 C 31.85064489 51.42914974 46.99166116 H 31.81975794 51.58367338 45.90762905 H 32.17283260 52.37093465 47.45463167 H 30.82728377 51.21219417 47.33182283 Si 32.30760252 52.56492693 42.28613932 C 31.66938260 51.02042767 41.41407640 H 31.05493070 50.39791918 42.07764825 H 32.48727447 50.40069163 41.02371446 H 31.04269045 51.32530262 40.56319826 C 33.33946375 53.58313834 41.08403700 H 34.19285867 53.00077866 40.71105290 H 33.72928726 54.48991975 41.56415343 C 30.84944188 53.57635366 42.91653394 H 30.20547715 53.87889245 42.07851845 H 31.18848453 54.48374442 43.43267625 H 30.24245135 52.99042191 43.61996483 C 36.56220054 48.95892716 43.67259440 H 35.53458981 49.00967617 43.28483920 H 36.60090694 48.14378216 44.40773317 H 37.20282899 48.68747578 42.82165145 C 38.55436306 50.08575014 44.57454743 H 39.04110178 49.72981948 43.65667172 H 38.73108266 49.33840709 45.36020654 C 34.85870732 50.47936068 45.75851390 C 36.26565272 50.61844622 45.59319271 C 37.00786877 51.06343339 46.69037218 H 38.07818883 51.20436752 46.56980086 C 36.44311525 51.33771972 47.93615164 C 35.09071983 51.05633787 48.09403342 H 34.64622246 51.19181585 49.07339243 C 37.04798469 50.28721554 44.29143409 C 36.93727581 51.43431483 43.26174379 H 37.57256238 51.21870041 42.39001993 H 37.27143477 52.38233877 43.70296758 H 35.91174607 51.57612055 42.90391582 H 39.06060436 51.01714065 44.86056204 C 37.31756745 51.88496215 49.07250502 C 37.93863523 53.22690454 48.62418123 H 38.56332711 53.10828128 47.72930773 H 38.57029896 53.64418716 49.42167631 H 37.15466012 53.95924860 48.38822824 C 38.44196834 50.87378355 49.38931570 H 39.08527313 50.69166657 48.51855313 H 38.02110903 49.90822931 49.70154213 H 39.07887818 51.24923779 50.20330319 C 36.51578395 52.13319518 50.36094017 H 37.17925072 52.54232438 51.13516846 H 36.07841971 51.20717560 50.75952917 H 35.70393810 52.85724878 50.20540557 NAME = C22H22ClN3O2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H22ClN3O2/c1-13(2)25(14(3)4)22-24-19-17-7-5-6-8-18(17)28-20(19)21(27)26(22)16-11-9-15(23)10-12-16/h5-14H,1-4H3 # SMILES : Clc1ccc(cc1)n1c(nc2c(c1=O)oc1c2cccc1)N(C(C)C)C(C)C # Smarts: Unknown # Reference code: XISJEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.88751596 43.95882172 49.93894758 H 30.28279578 43.85182709 50.83712018 C 30.31161541 43.76788826 48.68295749 C 31.06293447 43.92397255 47.51722929 H 30.59516989 43.79129199 46.54373907 H 35.72169230 41.84374636 44.92336345 N 34.38992706 44.80359835 48.93845857 N 36.53282883 44.49439385 47.93226688 N 35.12039880 42.65922229 48.19778511 C 33.00445674 44.42788945 48.87137038 C 32.23688317 44.29329507 50.02946224 H 32.69310124 44.45793059 51.00340514 C 32.40995008 44.26145986 47.61838139 H 33.00652536 44.40022897 46.71820750 C 35.38528196 44.00194383 48.35123652 C 36.73568382 45.81515820 48.16233722 C 34.61878290 46.18146118 49.37432961 C 34.54043819 41.88484604 49.32161560 H 34.15635855 42.63325387 50.02195013 C 35.60205876 41.07538699 50.08261469 H 35.99934317 40.24615902 49.48182009 H 35.15292316 40.63991218 50.98574226 H 36.43990270 41.71344567 50.39085175 C 33.35961182 41.00892198 48.89270802 H 32.60965583 41.59025256 48.34599913 H 32.87806631 40.57829747 49.78028232 H 33.67657069 40.16899540 48.25893677 C 35.75228562 41.89992630 47.09105798 H 35.30308169 40.90073080 47.18107945 C 37.27814012 41.71284311 47.16378737 H 37.80164666 42.63671476 46.90198306 H 37.57392415 40.91996482 46.46183774 H 37.60561110 41.41422439 48.16576711 C 35.31536943 42.46198456 45.73473873 H 34.22142959 42.46486771 45.64693866 H 35.68658343 43.48506194 45.59235972 C 39.04037238 46.47712803 47.07922534 H 39.27599879 45.51207295 46.63218602 O 33.76071798 46.80664066 49.98126767 O 36.37420347 47.89983225 49.06051489 C 35.88985492 46.62054297 48.90603322 C 37.85425724 46.65197878 47.80405631 C 39.89788206 47.56495374 46.95227119 H 40.82693268 47.45841521 46.39321974 C 39.58832558 48.80850365 47.53670246 H 40.28313005 49.63955320 47.41826026 C 38.41551582 49.00437396 48.26543063 H 38.16936268 49.96126042 48.72194645 C 37.56971184 47.90820577 48.38178888 NAME = C12H12BrN3O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H12BrN3O/c1-3-5-15-10-7-9(13)8-14-11(10)16(6-4-2)12(15)17/h3-4,7-8H,1-2,5-6H2 # SMILES : C=CCn1c(=O)n(c2c1ncc(c2)Br)CC=C # Smarts: Unknown # Reference code: AXABIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.98289686 46.14897428 54.18403706 H 58.28217283 45.41390641 53.43170338 C 57.02434156 47.03001263 53.90459990 H 56.69698841 47.77852255 54.62704298 H 56.52930736 47.03430543 52.93505664 H 59.81733799 46.19914842 55.29335070 Br 54.07535880 47.09029547 60.62685073 N 56.52014871 45.80409745 57.53980998 N 58.34508893 46.99720150 56.49296226 N 58.24975980 48.87601179 57.70436600 C 55.44464085 47.04623273 59.30239129 C 55.58344784 45.90908743 58.50584543 H 54.92145073 45.05445046 58.64192359 C 56.28301404 48.16110363 59.14884039 H 56.16658651 49.05534295 59.75642322 C 57.24887325 48.04294384 58.16317495 C 57.30854195 46.85315959 57.39837335 C 58.95715669 48.24596035 56.66169235 H 58.62221508 45.03411165 55.90144120 C 58.59762630 50.19293036 58.19455719 H 59.59014337 50.42065394 57.77531773 H 58.71900126 50.14763329 59.29011096 H 56.29549926 50.20293118 56.57601336 O 59.91335039 48.69419584 56.05154062 C 57.62488999 51.28218400 57.83092271 H 57.85743243 52.25362617 58.27623804 C 56.56088531 51.15385115 57.03896935 H 55.91630907 52.00389112 56.82187422 NAME = C32H20N4S4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C32H20N4S4/c1-5-13-21-17(9-1)29-25(33-21)26-30(18-10-2-6-14-22(18)34-26)39-40-32-20-12-4-8-16-24(20)36-28(32)27-31(38-37-29)19-11-3-7-15-23(19)35-27/h1-16,33-36H # SMILES : c1ccc2c(c1)c1SSc3c([nH]c4c3cccc4)c3[nH]c4c(c3SSc3c(c1[nH]2)[nH]c1c3cccc1)cccc4 # Smarts: Unknown # Reference code: XIVYOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.30426862 26.89751911 29.71641069 C 15.57323617 26.63601130 30.22169751 H 12.34144334 27.73430627 30.06826586 H 14.05624484 26.59022424 28.70070584 H 16.32727921 26.12848246 29.62024277 S 15.39846012 28.00727319 36.73508434 S 14.80867779 25.98043359 37.14582707 N 15.40648677 27.96993244 33.53612003 N 15.14359575 24.30538639 33.58557223 C 16.69858267 27.50959166 33.61042440 C 14.86818735 27.69783954 32.29795215 C 13.59388442 27.96240855 31.79473789 C 15.87005344 27.04494630 31.52967173 C 17.03341805 26.93498669 32.36888759 C 15.66849679 24.65201426 34.80675797 C 13.82506272 24.69391634 33.49968413 C 12.91786894 24.56650830 32.44712724 C 11.63803270 25.07162205 32.64790319 C 11.27540747 25.68977737 33.86088392 C 12.18257939 25.81444691 34.90754954 C 13.47771848 25.30562849 34.73476497 C 14.65330106 25.26906102 35.56328875 H 15.73066588 23.96703101 32.82299329 H 13.20817310 24.11410193 31.49989274 H 10.90521194 24.99998042 31.84496167 H 10.26321665 26.07627674 33.97786010 H 11.90053553 26.29222120 35.84568003 H 14.90476794 28.30297538 34.35953119 H 12.83185572 28.44457315 32.40549740 S 18.51711038 26.12150714 31.95469436 S 18.15395964 24.08070545 32.52708333 N 18.81937626 27.48282292 34.83353351 N 17.50858537 24.43244908 36.40691814 C 17.45345271 27.62843579 34.83539382 C 19.31599727 27.57671305 36.11469748 C 20.62709273 27.46874538 36.57991775 C 20.82683075 27.59741202 37.94994792 C 19.75002902 27.82218161 38.83023181 C 18.44481634 27.92936224 38.36237913 C 18.21633318 27.81236402 36.98388396 C 17.03609224 27.85073687 36.16208312 C 17.05738620 24.39969631 35.10988507 C 18.86932542 24.22405482 36.44945040 C 19.74021728 24.19717447 37.53937048 C 21.08608444 23.97369218 37.27078555 C 21.55006633 23.78736442 35.95362368 C 20.67861987 23.81453641 34.87016598 C 19.31454699 24.02930214 35.11373890 C 18.15538410 24.13560821 34.26824217 H 19.32798801 27.17953047 34.00288260 H 21.45470734 27.26647630 35.90143728 H 21.83555960 27.50854185 38.35174589 H 19.94757494 27.91383155 39.89802424 H 17.61280919 28.10413923 39.04438298 H 16.91447907 24.74118400 37.17659072 H 19.38423711 24.36994228 38.55407669 H 21.79795301 23.95644457 38.09529711 H 22.61325395 23.61840985 35.78427215 H 21.03876185 23.66939435 33.85176617 NAME = C26H20O4(2):GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C26H20O4/c1-29-20-15-13-17-14-16-21(30-2)24(26(28)19-11-7-4-8-12-19)22(17)23(20)25(27)18-9-5-3-6-10-18/h3-16H,1-2H3 # SMILES : COc1ccc2c(c1C(=O)c1ccccc1)c(c(cc2)OC)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: XIYSEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.24970706 16.43399672 22.24134333 C 18.20607882 16.42188627 23.51769375 C 17.23910676 17.16336595 22.83736807 C 17.26896930 18.57707095 22.81548678 H 16.50755838 19.14152899 22.28277669 C 18.26003161 19.23436375 23.50420321 H 18.28240614 20.32495200 23.51534271 C 17.96359470 14.93087052 23.61365373 C 18.13453200 14.08345917 22.40192880 C 17.69112989 12.75382872 22.43959884 H 17.22081029 12.39046996 23.35270385 C 17.85750996 11.92956937 21.33154099 H 17.50755859 10.89755834 21.36165669 C 18.47813650 12.42391134 20.17972671 H 18.61319942 11.77598660 19.31319840 C 18.93193489 13.74445062 20.14050198 H 19.42897168 14.12475175 19.24814744 C 18.75849037 14.57223875 21.24661184 H 19.12826684 15.59705530 21.23168302 C 15.26187912 17.11116539 21.47285493 H 14.61814731 16.32441370 21.06760881 H 14.65639204 17.78891973 22.09490839 H 15.71048933 17.67627730 20.64082804 O 20.91309734 14.45835153 23.73508401 O 22.27225625 16.43399672 26.18278286 C 20.31588448 16.42188627 24.90643243 C 21.28285654 17.16336595 25.58675812 C 21.25299400 18.57707095 25.60863941 H 22.01440493 19.14152900 26.14134949 C 20.26193169 19.23436375 24.91992298 H 20.23955716 20.32495200 24.90878348 C 19.26098165 18.53136295 24.21206309 C 19.26098165 17.08973155 24.21206309 C 20.55836861 14.93087052 24.81047245 C 20.38743130 14.08345917 26.02219739 C 20.83083341 12.75382872 25.98452734 H 21.30115301 12.39046996 25.07142234 C 20.66445335 11.92956937 27.09258519 H 21.01440471 10.89755834 27.06246949 C 19.76347294 14.57223875 27.17751435 H 19.39369647 15.59705530 27.19244317 C 23.26008418 17.11116540 26.95127126 H 23.90381599 16.32441370 27.35651738 H 23.86557126 17.78891973 26.32921780 H 22.81147397 17.67627730 27.78329815 C 20.04382680 12.42391133 28.24439947 H 19.90876387 11.77598660 29.11092778 C 19.59002841 13.74445062 28.28362420 H 19.09299161 14.12475175 29.17597875 NAME = C22H26N3S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H26N3S/c1-24-19-14-8-9-15-20(19)25(16-17-10-4-2-5-11-17)22(24)21(26)23-18-12-6-3-7-13-18/h3,6-9,12-15,17,22H,2,4-5,10-11,16H2,1H3 # SMILES : S=C([C@@H]1N(C)c2c(N1CC1CCCCC1)cccc2)[N]c1ccccc1 # Smarts: Unknown # Reference code: XIYSOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.55381792 23.14842882 28.60813675 C 12.95183113 22.56953860 29.73660845 H 13.65332938 22.56127970 27.69640780 H 12.59748465 21.54118243 29.68271080 C 12.79752136 23.27933793 30.92799633 C 13.26638382 24.59117062 30.95069648 C 13.83732784 25.12532957 34.35113734 C 13.27504157 25.32996431 35.76519013 C 14.33609896 25.04767649 36.83486050 C 14.94232691 23.64873196 36.67562657 C 15.49311232 23.43469947 35.26129831 C 14.43234381 23.71955721 34.19070024 H 12.33889950 22.82224628 31.80232911 H 11.96857086 24.68357050 33.29763050 H 12.40887160 24.66100984 35.92061353 H 13.89962220 25.16446616 37.83761910 H 14.16735424 22.89019306 36.88228142 H 15.73593635 23.49038164 37.42077312 H 15.87547871 22.40936139 35.14880742 H 16.35326031 24.10620274 35.10003354 H 14.87324032 23.60072236 33.18944609 H 13.62357400 22.96960816 34.26899003 H 14.48995920 24.90992970 27.75135719 H 14.12920198 27.81116704 28.57311886 S 12.63474217 28.95042399 31.75343778 N 14.23947639 26.46031038 30.17852473 N 13.27742096 25.56201093 31.94567195 N 14.98444857 27.99440351 33.01523249 C 13.87521131 25.16934795 29.81829485 C 13.84267662 26.69366056 31.45429559 C 14.85633624 27.44683273 29.31033897 C 13.96671218 27.96926663 32.19788740 C 15.30817119 29.01742827 33.90294273 C 14.68490359 30.28255623 34.00255381 C 15.12108067 31.20432576 34.95340532 C 16.16949134 30.90058501 35.82445328 C 16.37208969 28.72886712 34.78615362 C 12.75808534 25.44833189 33.31066185 H 15.19312838 28.28815116 29.92157287 H 15.71616655 26.99779176 28.79915936 H 13.86141732 30.52408174 33.33460424 H 14.62950041 32.17620500 35.01545857 H 16.85221555 27.75393943 34.69665740 H 12.28078586 26.41077662 33.54136525 H 14.64264457 25.86418593 34.20016452 H 12.90021582 26.35969119 35.86712762 H 15.13359016 25.80527065 36.75312876 C 16.79433700 29.65246924 35.73506811 H 16.49847228 31.62925166 36.56542353 H 17.61626962 29.40235137 36.40680868 NAME = C38H26O4:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C38H26O4/c39-35(25-19-27-11-3-1-4-12-27)41-33-23-21-29-15-7-9-17-31(29)37(33)38-32-18-10-8-16-30(32)22-24-34(38)42-36(40)26-20-28-13-5-2-6-14-28/h1-26H/b25-19+,26-20+ # SMILES : O=C(Oc1ccc2c(c1c1c(ccc3c1cccc3)OC(=O)/C=C/c1ccccc1)cccc2)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: XIYVEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.63100482 27.65734211 33.87275699 C 38.38751102 27.35440552 35.11427291 H 38.49326805 26.30555111 34.83704906 C 37.19377237 29.44735248 34.90938502 H 36.38350056 30.04493974 34.48875642 C 39.28205424 27.92423121 35.99454488 H 40.09392641 27.33136170 36.41467979 C 39.16423797 29.28724739 36.37143044 C 40.07566958 29.90129223 37.28105794 C 38.09654935 30.06716645 35.81150163 C 41.20534134 29.14649329 37.89359937 C 41.01303131 28.41300089 39.05367562 H 41.86657383 27.15432681 40.59509328 C 39.44810706 28.59527500 40.87466835 C 37.99694542 28.55159212 41.07738548 H 37.39189144 28.33303723 40.19896244 C 37.47143188 28.80947721 42.29196280 H 38.18284445 29.02932538 43.09323562 C 36.06370473 28.83841373 42.66303726 C 35.72733437 29.10252307 44.00454467 H 36.52861263 29.27896432 44.72346533 C 34.39839231 29.14164960 44.41964752 H 34.16093936 29.34805504 45.46310508 C 33.37433751 28.91859359 43.49836641 H 32.33281699 28.94944394 43.81786321 C 33.69029598 28.65769850 42.16028795 H 32.89310446 28.48672171 41.43688694 C 35.01620311 28.61804050 41.74596876 H 35.24307661 28.41926989 40.69892675 O 39.71170555 28.34040623 39.53050638 O 40.30711032 28.82062927 41.70008893 C 39.90351489 31.24011537 37.59124336 C 38.86171330 32.01488809 37.04655299 H 38.77710402 33.05957855 37.34019548 C 37.97364830 31.43315874 36.17175603 H 37.15855596 32.02002014 35.74654999 C 40.59768197 31.76405473 39.79741949 O 40.84554222 31.83815831 38.42556814 O 39.47597792 31.67817842 40.25182956 C 45.14672229 29.37298605 36.30776010 H 46.15615072 29.44343100 35.90266105 C 44.08146052 30.04110918 35.66202425 H 44.27615583 30.62333863 34.76140817 C 42.79842483 29.96045275 36.16080208 H 41.98178990 30.47828119 35.65941490 C 42.51832895 29.21322554 37.33478300 C 42.06778279 27.71955778 39.68952294 C 43.33520135 27.78978289 39.16489347 H 44.15827410 27.27205277 39.65848679 C 43.59993016 28.53360624 37.98812445 C 44.90589624 28.63285736 37.44541480 H 45.72184826 28.11705452 37.95367427 C 41.83181933 31.75033396 40.58284994 H 41.66445868 31.77729482 41.65851136 C 43.05246018 31.57331327 40.03276575 H 43.10665263 31.53171851 38.94358795 C 44.32112042 31.38727630 40.72150516 C 45.48179075 31.22627057 39.94081229 H 45.39284221 31.25173265 38.85427987 C 46.72442865 31.02337788 40.53542282 H 47.61069560 30.90013979 39.91289868 C 46.83164764 30.97557477 41.92628399 H 47.80183919 30.81529706 42.39645748 C 45.68690710 31.13019294 42.71639439 H 45.76641607 31.08736134 43.80263310 C 44.44599107 31.33247793 42.12379611 H 43.56261951 31.43724418 42.75294624 NAME = C33H24N12:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C33H24N12/c1-7-19-34-25(13-1)43(26-14-2-8-20-35-26)31-40-32(44(27-15-3-9-21-36-27)28-16-4-10-22-37-28)42-33(41-31)45(29-17-5-11-23-38-29)30-18-6-12-24-39-30/h1-24H # SMILES : c1ccc(nc1)N(C1=NC(=[N]=C([N]1)N(c1ccccn1)c1ccccn1)N(c1ccccn1)c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: XIZFER02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.27515954 38.30087936 51.53148209 H 20.70077301 37.76498817 53.41933254 C 25.65883628 40.43854139 45.78044800 C 25.35386428 41.61979627 45.10122003 C 25.50980695 42.82922158 45.77482254 H 25.55561264 39.47076623 45.29038775 H 25.00567605 41.60499706 44.06909648 H 25.28965304 43.77703421 45.27799865 H 22.01977405 41.92493318 45.73582596 H 20.15685830 40.25323245 45.38778349 N 24.46843019 41.26803077 49.56735857 N 23.81785314 41.00048230 51.84721299 N 26.61825737 41.91561319 49.05638066 N 25.92167531 42.91926719 47.04845800 N 22.30218385 40.60854771 50.15783788 N 20.79714534 39.70026943 48.66139877 N 20.48056305 41.15964086 51.53652526 C 25.68319317 41.61329222 50.02852091 C 23.58289935 40.97810892 50.52363067 C 23.15809475 41.43297636 54.56490587 C 22.41714249 41.17777627 55.71196448 C 26.20345513 41.78205010 47.67689957 C 26.10075845 40.51749767 47.09486114 C 21.79218688 40.57970282 48.83347049 C 22.25883449 41.41638622 47.80577040 C 21.67174541 41.29275393 46.55284561 C 20.64047029 40.37258820 46.35618843 C 20.23635808 39.61166928 47.45068573 C 21.38980118 40.24302487 51.21875760 C 21.50970990 39.00453733 51.85153459 C 19.67457301 39.66545728 53.24553909 C 19.63358743 40.86222209 52.53350419 H 22.68586714 41.79697088 53.65985352 H 21.34149972 41.35431070 55.70236308 H 26.35622889 39.63045663 47.67048514 H 23.05992322 42.12438375 47.98375544 H 19.42447125 38.88608455 47.35760820 H 18.96794400 39.48087796 54.05384002 H 18.89226497 41.62844092 52.77228556 N 26.04345700 41.67422270 51.31278824 N 25.41190420 41.40987388 53.51157525 N 25.16685838 40.74855933 55.70935117 N 26.98654688 42.99432410 54.24168051 N 28.79221249 42.07054050 48.29644758 C 25.06181041 41.35793070 52.17533879 C 24.54067431 41.18666238 54.60964942 C 23.05524848 40.71094576 56.86251785 C 24.43467259 40.52616032 56.80591002 C 26.78325635 41.74889214 53.82297886 C 27.79506350 40.80153164 53.65797618 C 29.10103722 41.18791683 53.93074391 C 29.33910115 42.49222264 54.36880365 C 28.25090854 43.34960368 54.51551362 C 27.94283457 42.36990399 49.28761030 C 28.32561114 43.09525910 50.42852002 C 29.65460599 43.48625629 50.53193442 C 30.55350386 43.17169306 49.51119026 C 30.06242241 42.47226522 48.41126828 H 22.50436922 40.50466167 57.77898517 H 24.98787260 40.17574219 57.68083600 H 27.55109544 39.79749954 53.31763080 H 29.92233917 40.48262255 53.80640574 H 30.34700984 42.83748675 54.59603185 H 28.39192000 44.37573575 54.86308192 H 27.60856700 43.32876616 51.20691211 H 29.97957131 44.04432951 51.41015979 H 31.60081221 43.46616143 49.55978751 H 30.71805829 42.21163049 47.57667566 NAME = C22H26O3(2):GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H26O3/c23-20(19-7-4-8-22(19,24)18-5-2-1-3-6-18)25-21-12-15-9-16(13-21)11-17(10-15)14-21/h1-6,8,15-17,19,24H,7,9-14H2/t15-,16+,17-,19-,21-,22+/m1/s1 # SMILES : O=C([C@H]1CC=C[C@]1(O)c1ccccc1)O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 # Smarts: Unknown # Reference code: XODJOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.93637419 17.80518372 14.79507353 C 14.20295305 17.62062290 15.96536927 H 13.16656147 17.95508642 15.95126770 C 14.62738664 16.35390140 16.02032355 H 13.97505022 15.48088911 16.04829442 C 16.12492900 16.24356355 16.08215786 H 16.52644308 15.54698388 15.33167854 H 16.46094354 15.87371230 17.06427544 O 15.32743108 19.26610771 17.32774085 H 15.37309823 18.56773552 18.00140837 O 18.38119215 19.16963869 16.15599491 O 17.95471724 17.68987508 17.85050281 C 15.33518289 18.62213961 16.04063276 C 17.73065792 18.14637645 16.74331671 C 15.28415528 19.72440200 14.99793698 C 15.63115809 21.04117160 15.31673328 H 15.89793024 21.28354076 16.34253443 C 15.63342205 22.02964645 14.33159405 H 15.90834111 23.05153958 14.59491956 C 15.28511088 21.71732331 13.01717343 H 15.28635077 22.49083338 12.24922949 C 14.92932454 20.40626880 12.69381219 H 14.64746036 20.15179063 11.67190751 C 14.92943760 19.41858859 13.67776167 H 14.64872456 18.39610145 13.41953411 C 19.36172370 19.99373653 16.88305596 C 19.71970994 21.08974705 15.87094243 H 18.80291126 21.62599959 15.58351000 H 20.11917177 20.62095160 14.95881321 C 20.75185501 22.04849066 16.49038999 H 21.00392239 22.82963334 15.75698660 C 22.01808411 21.25763468 16.86668588 H 22.47021900 20.81384089 15.96544166 H 22.77121473 21.93345628 17.30193149 C 21.65160760 20.15412778 17.87494983 C 20.62014785 19.19370234 17.24634176 H 21.02907439 18.72735652 16.33658586 H 20.36418889 18.38990697 17.94822323 C 18.74725244 20.63380623 18.13609486 H 17.83321566 21.17765904 17.85530609 C 20.15230442 22.69198922 17.75366413 H 19.25872799 23.28074668 17.49200713 H 20.87556808 23.39110026 18.20260617 H 18.46005527 19.85684735 18.85506653 C 19.78394402 21.58949154 18.76180485 H 19.34772002 22.04212374 19.66532014 C 21.04708769 20.79319625 19.13923355 H 20.79700447 20.01334549 19.87534286 H 21.78492051 21.45856999 19.61480812 H 22.55249986 19.58160585 18.14363862 NAME = C21H23NO6S:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C21H23NO6S/c1-29(23,24)28-20(16-25-14-17-8-4-2-5-9-17)21(19-12-13-22-27-19)26-15-18-10-6-3-7-11-18/h2-13,20-21H,14-16H2,1H3/t20-,21-/m1/s1 # SMILES : CS(O[C@@H]([C@@H](c1ccno1)OCc1ccccc1)COCc1ccccc1)([O])[O] # Smarts: Unknown # Reference code: XOFSIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.09782865 24.30002332 26.11102708 C 28.68016022 22.85806339 22.30266509 C 28.66135711 21.69145100 23.24787293 C 27.56048964 20.41725399 24.99686306 C 27.55465539 21.46374104 24.07404376 H 29.38182182 24.08869098 27.14782387 H 28.05645588 24.02050030 25.92808017 H 29.75915946 23.79009911 25.40525417 H 27.65222052 23.18622348 22.06537547 H 29.18315605 22.59766352 21.35482329 H 26.69115224 20.24681134 25.63189240 H 26.68180319 22.11392735 23.99239102 C 27.05308296 29.72413039 17.79845645 C 25.88576942 28.98263793 17.99817204 C 25.74459809 28.22252260 19.15896742 C 26.76182550 28.19913217 20.11653879 H 28.75734410 25.93379369 19.37756868 H 27.17411239 30.32077482 16.89424922 H 25.09159006 28.99939208 17.25207796 H 24.83518953 27.64462748 19.32534125 S 29.25744912 26.06376973 25.89960515 O 28.82152034 27.91974653 21.90086120 O 28.78752856 26.28839477 24.35430887 O 28.24080843 26.72395876 26.67771606 C 29.29089505 25.17749148 22.28877068 C 29.78412530 26.22965132 23.29604636 C 29.05489588 28.92216272 20.92785061 C 27.93358039 28.93634106 19.91933139 C 28.06904148 29.69913772 18.75222164 H 28.23923425 25.40838790 22.04565234 H 30.12726374 28.34686342 23.48193656 H 29.15027259 29.91530816 21.41028327 H 30.01262424 28.72120156 20.40854639 H 28.98093752 30.27640971 18.58615451 H 26.65134707 27.61126755 21.02602550 C 29.77769799 20.85338647 23.35953239 C 29.78837301 19.80885676 24.28356051 C 28.67948715 19.58932695 25.10399706 H 30.64498284 21.02840527 22.72129843 H 30.66245160 19.16259160 24.36251106 H 28.68616719 18.77083078 25.82367541 C 30.91516471 25.38018683 18.99264500 H 31.10163041 25.54580986 17.93505224 O 31.35843897 24.82873194 21.03400699 O 30.65471305 26.42574349 26.02207140 N 31.90294796 24.94030316 19.74520941 C 29.71510156 25.56652685 19.72531683 C 30.05679002 25.20599288 20.99833616 C 29.96426202 27.60696525 22.67912463 H 30.74640070 25.90989189 23.72067712 H 30.86958923 27.58826017 22.04376444 NAME = C24H31NO3S:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H31NO3S/c1-16(2)20(26)22(29-5)25-21(17(3)4)24(28-23(25)27,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-17,20-22,26H,1-5H3/t20-,21+,22+/m1/s1 # SMILES : CS[C@H](N1C(=O)OC([C@@H]1C(C)C)(c1ccccc1)c1ccccc1)[C@@H](C(C)C)O # Smarts: Unknown # Reference code: XOGDAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.34645082 31.88214723 40.22406098 O 36.99531893 31.49132290 40.39126904 H 36.76178485 31.59898813 41.34419586 C 38.76094730 31.45169942 38.80084654 H 38.55817212 30.37077358 38.74095490 C 37.86997361 32.16663142 37.77677813 H 36.80944931 31.99805484 37.99232513 H 38.08024740 31.80457321 36.76107745 H 38.27168341 30.81066507 46.15907343 H 38.95906695 28.68912333 47.23086359 H 38.65042884 34.65100336 41.92697071 H 38.44424652 32.98829962 40.29005772 H 38.05227015 33.25283879 37.78743045 C 38.02962737 32.09886289 43.39010127 O 38.35085143 32.58050094 44.63216221 H 38.10016114 34.28912655 46.10099080 H 38.65937147 36.15773954 47.62376176 S 38.95319811 29.51414928 41.49289726 C 39.25875474 31.31870171 41.34561966 H 40.30411014 31.44281425 41.04110476 C 40.45711532 29.01207620 42.37184246 H 40.43355799 27.91645064 42.40716862 H 40.47572309 29.39037451 43.39873672 H 41.36457509 29.32332145 41.83620521 C 40.24119658 31.68340976 38.48225228 H 40.91172406 31.07174119 39.10147183 H 40.44419311 31.41665664 37.43631515 C 40.23955527 31.27797743 45.42022977 C 39.31017964 30.49047750 46.10852213 C 39.70143727 29.29428487 46.71086676 C 41.02889285 28.87166669 46.64707712 H 41.33255643 27.93672984 47.11717894 C 41.96471966 29.65508918 45.97089618 H 43.00466440 29.33535345 45.90674984 C 41.57116936 30.84479341 45.35968504 H 42.32042541 31.42521215 44.82116599 N 39.15728295 32.04457204 42.62033962 C 40.60457953 34.12857111 42.75960707 C 39.38222896 35.04567947 42.64508988 H 39.69106572 36.03718343 42.28839995 C 41.37788834 34.07865299 41.43557364 H 41.76517267 35.07535976 41.18519110 H 40.74201175 33.76258690 40.59915869 H 42.23579502 33.39225691 41.48564847 H 40.52616259 32.73953528 38.60482091 C 39.79670272 32.60485808 44.77967592 C 40.28416922 32.70668988 43.28818308 H 41.18477060 32.08919792 43.16458206 C 40.15061557 33.77010497 45.70008297 C 39.14123766 34.52745076 46.30475815 C 39.46138003 35.58137824 47.16269448 C 40.79247405 35.89604265 47.42949880 H 41.04111723 36.71986581 48.09800976 C 41.80561654 35.14151848 46.83540436 H 42.85150495 35.37263471 47.03666527 C 41.48702352 34.08577473 45.98401688 H 42.29702325 33.50606094 45.54329971 H 41.28182068 34.56382218 43.51089086 H 38.87243537 35.18471800 43.60537849 NAME = C28H22O2(2):GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C28H22O2/c1-3-19-21-9-5-7-11-23(21)27(29)25(19)17-13-15-18(16-14-17)26-20(4-2)22-10-6-8-12-24(22)28(26)30/h5-16H,3-4H2,1-2H3 # SMILES : CCC1=C(c2ccc(cc2)C2=C(CC)c3c(C2=O)cccc3)C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: XOGGEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H -1.01716358 9.58701541 8.85878670 C -2.43326157 9.99069610 10.43023990 H -3.29493391 9.87524762 9.77250579 C -2.64002040 10.30210852 11.78724767 H -3.65423758 10.42786514 12.16699702 C -1.52898188 10.44118268 12.60987876 C -2.61875337 11.04870953 14.89740068 H -3.29751376 11.71013664 14.33405902 C -3.38740070 9.77381372 15.29493075 H -3.72095188 9.20867947 14.41530436 H -4.27273983 10.03060958 15.89074230 H -2.75743934 9.10342356 15.89403576 O 1.95407926 10.47328511 13.11120337 C 0.73683698 10.51759937 13.18847031 C -0.23911174 10.27960408 12.07746497 C -0.02562364 9.97597503 10.74669827 H 0.98778575 9.86081172 10.36113697 C -1.41746061 10.77404139 14.05311826 C -0.09610325 10.81515734 14.41472609 C 0.49789762 11.10444362 15.71753436 C -0.04487573 10.60269948 16.91633725 H -0.90689661 9.93832916 16.88128742 H -2.31965777 11.59654068 15.80101931 C 0.52096475 10.90006933 18.14883829 H 0.07615645 10.49411961 19.05484152 C 1.65218127 11.90640240 15.81136592 H 2.09698957 12.31235212 14.90536269 O 0.21906676 12.33318662 20.84900084 C 1.43630904 12.28887236 20.77173390 C 2.41225776 12.52686765 21.88273924 C 2.19876966 12.83049670 23.21350594 H 1.18536027 12.94566001 23.59906724 C 3.59060663 12.03243034 19.90708595 C 2.26924927 11.99131439 19.54547812 C 1.67524840 11.70202811 18.24266985 C 2.21802175 12.20377225 17.04386696 H 3.08004263 12.86814257 17.07891680 H 4.49280379 11.20993105 18.15918490 C 3.32237263 12.97906611 24.04691460 H 3.19030960 13.21945632 25.10141751 C 4.60640759 12.81577564 23.52996431 H 5.46807993 12.93122412 24.18769842 C 4.81316642 12.50436321 22.17295654 H 5.82738360 12.37860659 21.79320719 C 3.70212790 12.36528906 21.35032545 C 4.79189939 11.75776220 19.06280353 H 5.47065978 11.09633509 19.62614519 C 5.56054672 13.03265801 18.66527346 H 5.89409790 13.59779226 19.54489985 H 6.44588585 12.77586215 18.06946191 H 4.93058536 13.70304817 18.06616845 NAME = C13H15NS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H15NS/c15-13(10-4-2-1-3-5-10)14-11-6-7-12(14)9-8-11/h1-5,11-12H,6-9H2/t11-,12+ # SMILES : S=C(c1ccccc1)N1[C@@H]2CC[C@H]1CC2 # Smarts: Unknown # Reference code: XONXEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 65.24686201 57.41801084 52.89334237 C 65.45510328 56.15343614 50.56434765 H 64.68138889 56.88879725 50.34163758 C 65.16040690 54.79156239 50.51559749 H 64.15185793 54.46536616 50.26107297 H 65.92278413 52.78499609 50.75298997 C 64.91852874 60.67648556 51.98611570 H 64.81113194 61.59265042 52.57965181 H 64.47205991 60.85995266 51.00117099 C 64.28098070 59.42691643 52.67138715 H 63.50871780 58.97491746 52.03622546 H 63.82500044 59.65355827 53.64305634 H 65.88977728 59.25768221 54.84045479 H 67.19611144 58.26661263 54.16498718 C 67.08600894 58.04294586 50.87052987 C 66.75648006 56.58969137 50.86132515 C 66.15449751 53.84947302 50.78521557 C 67.45023335 54.27728009 51.08597189 H 68.23168866 53.54649566 51.29416144 C 67.75354442 55.63657292 51.11070261 H 68.76709619 55.97986122 51.31460830 S 68.36072290 58.63065420 49.96710452 C 66.39851611 60.26730252 51.84451426 H 66.96536290 60.75892324 51.05082488 C 66.43506412 59.01773941 53.91884557 C 67.07284540 60.26722986 53.23541502 H 68.15803879 60.15197512 53.12631184 H 66.88182375 61.20053218 53.77917262 N 66.25446040 58.82054578 51.59481843 NAME = C27H34N2S:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C27H34N2S/c30-25-28(26-11-17-5-18(12-26)7-19(6-17)13-26)23-3-1-2-4-24(23)29(25)27-14-20-8-21(15-27)10-22(9-20)16-27/h1-4,17-22H,5-16H2/t17-,18+,19-,20-,21+,22-,26-,27- # SMILES : S=c1n(c2c(n1[C@]13C[C@H]4C[C@@H](C3)C[C@@H](C1)C4)cccc2)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 # Smarts: Unknown # Reference code: XOQGIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.28328689 39.11494818 37.06546777 C 18.25674153 39.82226453 37.71020174 C 20.59496897 39.12781667 37.60500234 C 18.17331652 38.00184111 34.96078443 C 17.93293733 36.47350332 34.95562888 C 16.85301021 36.10882763 33.92333760 C 15.52285427 36.76205479 34.32450602 C 15.71903540 38.28474290 34.36055548 C 16.83215696 38.65224767 35.36766754 C 17.28192897 36.60914093 32.53089278 C 17.42307257 38.14306088 32.54771740 C 16.08980547 38.78481239 32.95676886 C 18.51345754 38.54773992 33.55354157 N 19.31312703 38.32663954 35.91074839 N 21.39959655 38.34755752 36.76861575 S 21.13752832 36.84806573 34.47609052 H 17.24545788 39.83814072 37.33448139 H 18.86641683 35.95000852 34.72636245 H 17.61831547 36.16903719 35.96691691 H 16.74309746 35.01365723 33.90365582 H 14.72707928 36.50122604 33.60872992 H 15.20102749 36.39220038 35.31121655 H 14.79171536 38.77308947 34.69840512 H 16.52413420 38.30300371 36.36269419 H 16.92887325 39.74638693 35.39219923 H 16.53660223 36.30846811 31.77742557 H 18.23819331 36.14673622 32.24333813 H 17.71975570 38.49684394 31.54838434 H 15.29376283 38.52402884 32.24124829 H 16.17983600 39.88291215 32.95074924 H 19.48615834 38.16421630 33.22990581 H 18.59096914 39.64514590 33.61748393 H 23.16211685 38.20865447 34.73973232 H 22.59728223 35.99124238 36.25223544 C 18.53861765 40.52991479 38.87398978 C 19.82767275 40.54192650 39.40472729 C 20.85850515 39.84687361 38.78112969 H 17.73512926 41.07568256 39.36707315 H 20.04215868 41.09718058 40.31701704 C 22.88436860 38.05279352 36.89479799 C 23.53999379 38.72312265 38.12283033 C 25.04680941 38.38636556 38.18959572 C 25.75831052 38.89458045 36.92722481 C 25.10980915 38.23296221 35.70308876 C 23.61926017 38.60680740 35.65107963 C 23.09015439 36.52926024 37.06805357 C 24.59102699 36.19506172 37.09324863 C 25.25342828 36.70216532 35.79820506 C 25.24281427 36.86793078 38.30953663 H 23.43195640 39.81500951 38.06652381 H 26.83264258 38.65611211 36.97809043 H 25.67585434 39.99085016 36.85399475 H 25.59323021 38.59190239 34.78148615 H 23.49667032 39.70187596 35.63595072 H 22.61031840 36.21994536 38.01065077 H 24.70520432 35.10232132 37.16211840 H 26.31908112 36.42310470 35.78686127 H 24.78427106 36.22554836 34.92430871 H 26.31709479 36.62921182 38.36010259 H 21.84076572 39.88125348 39.22621193 H 23.06736658 38.36926263 39.04932137 H 25.45961178 38.88785079 39.07879044 H 24.78655290 36.49350624 39.23991898 NAME = C21H30O3(3):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H30O3/c1-12-13-6-7-14(18(23)24-5)21(13)11-20(4)9-8-19(2,3)17(20)15(21)10-16(12)22/h14-15,17H,6-11H2,1-5H3/t14-,15+,17-,20-,21+/m1/s1 # SMILES : COC(=O)[C@H]1CC[C]2[C@]31C[C@@]1([C@H]([C@@H]3CC(=O)[C]2C)C(CC1)(C)C)C # Smarts: Unknown # Reference code: XOSGIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.29646043 26.82395429 26.74209360 C 34.38516309 27.10225665 28.23340426 H 34.18379944 26.16919332 28.77351016 H 33.19834680 27.96348367 24.37020779 H 34.52409669 26.87488149 23.99968851 H 35.57420993 25.28412286 30.61587133 C 35.53040101 30.33165176 28.22212783 C 35.73811415 31.23426502 26.98463959 C 35.73630219 30.28013912 25.75592391 C 35.51957144 28.91745459 26.36381074 C 34.77293390 27.91100284 25.85060123 C 35.73776764 27.70036736 28.61602044 C 34.29191411 27.85905170 24.42895872 H 34.45807103 30.19564714 28.42956647 H 34.94899190 31.99188396 26.90998264 H 34.94877960 30.52881560 25.03506466 H 33.56663899 27.79974360 28.48369463 H 34.75514743 28.63057358 23.80517398 O 35.63317561 30.28413854 30.58370098 H 35.69877634 28.02371934 29.66388965 H 35.68528494 30.10982611 32.60415013 H 36.15479338 31.74077168 32.00012443 C 36.88952544 26.67730498 28.42451613 C 38.09401435 27.44567229 27.76821949 C 39.29013001 27.24024264 28.73353097 C 38.41703055 26.95415637 26.35269358 C 37.92742527 24.57345647 29.36462472 H 36.53848846 25.88873264 27.74178424 H 39.92164295 26.40925953 28.38619449 H 37.57797460 27.11738097 25.66298446 H 39.29327150 27.48173906 25.94695815 H 38.64452570 25.87873455 26.35132559 H 37.07551141 23.94043957 29.07884544 H 38.63446947 24.56722913 28.52472875 C 38.65172371 26.89602928 30.08004168 C 37.44709281 25.99447879 29.72106644 C 36.45791036 25.87914733 30.88681989 H 39.34542533 26.41328254 30.78347975 H 36.11146125 26.85773845 31.24508525 H 36.93992796 25.37613441 31.73756693 H 38.42600055 24.10062254 30.22327362 C 37.64507698 28.92190633 27.76104062 C 36.09388654 28.93882064 27.76431793 H 38.09016817 29.48369654 26.92874008 H 37.99311071 29.41670343 28.68000546 H 36.68934774 31.77024381 27.08370003 H 36.69086140 30.33894147 25.21040530 H 39.93729874 28.12781139 28.77410574 O 37.06402319 31.69686458 29.53609907 C 36.17169161 30.87450294 29.48000574 C 36.23847343 30.65944182 31.83766006 H 38.28447580 27.81182494 30.57419347 H 37.29914989 30.37793683 31.85213303 NAME = C25H22N2O2S:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C25H22N2O2S/c28-30(29,18-19-9-2-1-3-10-19)27-16-8-12-20-11-4-5-13-21(20)25(27)23-17-26-24-15-7-6-14-22(23)24/h1-15,17,25-26H,16,18H2/t25-/m1/s1 # SMILES : O=S(=O)(N1CC=Cc2c([C@@H]1c1c[nH]c3c1cccc3)cccc2)Cc1ccccc1 # Smarts: Unknown # Reference code: XOTREE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 30.24798393 26.69781031 31.68199103 O 29.37699337 26.61094850 30.52552501 O 31.07766147 25.57700177 32.08268172 C 33.91279728 27.26034518 29.38616832 C 29.20705547 27.15448202 33.11506858 C 28.21336965 26.08403691 33.45225244 C 26.94698893 26.07097690 32.85318289 C 26.02937976 25.06785881 33.16109019 C 26.36835673 24.06285033 34.06912982 C 27.63066752 24.06512557 34.66567367 C 28.54785957 25.06875515 34.35798933 H 32.83754124 27.05772849 32.39274416 H 33.47452539 27.14903214 34.51108358 H 33.16797231 26.50970614 29.64974840 H 29.90934119 27.34241964 33.93615710 H 26.68697168 26.84733393 32.13307951 H 25.65061682 23.27883002 34.31023235 H 27.90290864 23.28137984 35.37255912 H 29.53805563 25.06442354 34.81456673 N 31.27557747 27.97844191 31.42464712 C 32.50407715 28.09473351 32.24682233 C 32.26326220 28.67996505 33.62628143 C 32.87290600 28.03770206 34.70805849 C 31.33467443 30.27794536 35.18922368 C 31.45701992 29.82225344 33.85981385 C 30.73195321 30.59251805 32.84412752 C 30.45286888 30.34318519 31.54977497 C 30.79763558 29.15496908 30.71067733 C 33.56796467 28.81293178 31.46706616 H 30.72337570 31.16183532 35.37783435 H 30.33791977 31.53516245 33.23383812 H 29.89550659 31.11522500 31.01138806 H 29.92524983 28.84325167 30.12060208 H 31.56613511 29.44320845 29.96962929 H 28.72802726 28.10065197 32.83330520 C 32.72881664 28.49933388 36.01533680 C 31.95313915 29.63366991 36.25496122 H 33.21598435 27.97594305 36.83750739 H 31.82586416 30.01286762 37.26864969 C 34.65767550 27.14363929 28.21870216 H 34.49750631 26.28817680 27.56310690 N 35.11562172 30.31263836 30.81715083 C 34.19283071 29.99612042 31.79104986 C 35.10600753 29.33923475 29.83769690 C 35.85565929 29.22345998 28.66441073 C 35.61734970 28.11235929 27.86173056 C 34.13482160 28.37100314 30.21894785 H 35.71956030 31.12265281 30.83161993 H 34.05101503 30.63872524 32.65265013 H 36.59742777 29.97252913 28.38607723 H 36.18293429 27.98982868 26.93844172 NAME = C18H32O2Si:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C18H32O2Si/c1-10-18(19)14(4)11-12-15(13(2)3)16(18)20-21(8,9)17(5,6)7/h10-11,15-16,19H,1-2,12H2,3-9H3/t15-,16-,18+/m1/s1 # SMILES : C=C[C@]1(O)C(=CC[C@@H]([C@H]1O[Si](C(C)(C)C)(C)C)C(=C)C)C # Smarts: Unknown # Reference code: XOXTOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 25, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.15701585 19.89043965 29.54884897 C 20.56691114 21.18777955 29.49486783 H 19.46516619 21.11151465 29.52241653 C 20.49516704 24.03572900 29.49441622 H 20.37141509 25.12212183 29.46592175 C 20.25890420 23.29478235 28.21463798 H 19.17563180 23.16807070 28.04154355 H 20.61760098 23.89434474 27.36444070 C 20.96516491 21.93302622 28.20761255 C 20.71942603 21.11608193 26.95096943 C 19.52127879 21.03590596 26.35651711 H 19.37614417 20.42884928 25.46260683 H 18.64336149 21.56139178 26.73268029 C 19.82782341 17.80732075 27.96949985 H 19.08226452 18.50419499 27.56604622 H 19.35836756 16.81666244 28.04941218 H 20.64652755 17.74031282 27.24249241 H 20.96530442 15.41404832 29.43899107 C 21.05425030 21.95617814 30.77039345 C 20.89012367 23.47019373 30.64385676 C 20.23317762 21.47328655 31.95453624 H 19.15187365 21.60171918 31.84204575 C 20.72885082 20.94181078 33.07137472 H 20.07628389 20.61942756 33.88238918 C 21.21910174 24.28017044 31.86536037 H 20.53968054 24.05800450 32.70058361 C 18.91313152 18.43443097 30.79419555 H 18.17887745 19.17508030 30.44708315 H 19.18012055 18.68366252 31.82713741 H 18.41296643 17.45565309 30.78624807 H 20.39516713 15.72275702 31.09386865 H 22.04907075 22.12139854 28.28276881 C 21.91918778 20.39280846 26.40778004 H 22.37258614 19.75690437 27.18193982 H 22.69607918 21.11150446 26.10174098 H 21.66577083 19.77014589 25.54094007 C 23.00773096 17.29478643 29.39008433 H 23.42083743 18.30923326 29.30097276 H 22.75753960 16.94501647 28.37824924 H 23.81171496 16.64283182 29.77072653 H 22.55836048 20.76578798 30.66975348 O 22.45101950 21.69555149 30.95320373 H 21.80334050 20.82200724 33.20625644 H 22.23421320 24.04641175 32.21731368 H 21.16551337 25.35367228 31.64745689 C 21.79253772 17.25146517 30.33672727 C 21.26160616 15.80697879 30.42189633 H 22.04392695 15.13764532 30.81685072 C 22.22629141 17.71307246 31.74016446 H 21.39543784 17.69906008 32.45924341 H 22.63453020 18.73248369 31.73340559 H 23.01296242 17.04710452 32.13261303 NAME = C10H16O3(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H16O3/c1-9(2,3)13-8-6-5-7(11)10(8,4)12/h5-6,8,12H,1-4H3/t8-,10-/m1/s1 # SMILES : CC(O[C@@H]1C=CC(=O)[C@@]1(C)O)(C)C # Smarts: Unknown # Reference code: XOZFIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.73063213 31.43127500 37.72786567 H 42.56545792 29.38078795 40.26622604 H 43.00191126 31.10664513 40.42742577 C 43.29152676 25.63610952 39.62716435 H 42.80486365 26.12132802 40.48275531 H 42.68830285 24.76907215 39.32867889 C 42.05760751 27.15547783 38.04330733 H 41.54138915 27.61810038 38.89385739 H 41.43393038 26.33170368 37.67058405 H 42.12935341 27.90696681 37.24696355 O 44.25573062 27.68402453 39.04084780 C 44.92670981 31.19700723 38.48847881 C 43.81048706 30.14315217 38.67477657 C 44.52471010 28.82276539 38.24452167 H 44.25986435 28.64756593 37.18782966 C 45.98833249 29.17396784 38.33645841 H 46.74677115 28.39326238 38.27950603 C 46.21635034 30.49333139 38.47659679 H 47.18118645 30.99499861 38.50970646 C 43.37117303 30.11296692 40.14237461 H 44.19443043 29.83268524 40.81164962 C 43.43065274 26.62276499 38.46791457 C 44.16414732 25.96655727 37.29020433 H 45.15892243 25.62368494 37.60358391 H 44.28417899 26.65516589 36.44262197 H 43.60009899 25.09887550 36.92288209 H 44.27866750 25.28060511 39.94924365 O 44.69590330 32.38425990 38.30975996 NAME = C14H10O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H # SMILES : Oc1c(O)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: AXEKOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.80726907 36.47932764 32.83677834 H 23.70251521 36.58501961 33.44665972 C 22.81895035 36.98950058 31.55035770 H 23.71390295 37.48384528 31.17308994 C 21.68184393 36.87125464 30.73178676 H 21.69345456 37.27355469 29.71894347 C 20.54934843 36.24300218 31.21349088 H 19.66121642 36.14329082 30.59257748 C 20.52243051 35.71643025 32.52522090 C 19.34806990 35.07390468 33.02649431 O 18.25788535 34.99266545 32.20814649 H 17.55577495 34.54602744 32.71480232 O 18.12353092 33.95364954 34.65894659 H 18.13089642 33.77214100 35.61108706 C 19.31241882 34.55547688 34.29743125 C 20.43953534 34.63209973 35.17066601 C 20.41105514 34.08370930 36.47517851 H 19.52573242 33.55614545 36.83903433 C 21.50202079 34.17993827 37.31897488 H 21.45730803 33.74870234 38.31861265 C 22.66677930 34.82920166 36.87865461 H 23.53033534 34.90930469 37.53798068 C 22.72042599 35.36304503 35.60217397 H 23.63686591 35.85609616 35.28358117 C 21.62863816 35.28474456 34.71188770 NAME = C20H37P5:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C20H37P5/c1-14(2,3)13-21-18(15(4,5)6)19(16(7,8)9)22-25-20(23(13)19,24(18)25)17(10,11)12/h22H,1-12H3/t18-,19-,20+,22+,23-,24-,25-/m1/s1 # SMILES : CC([C]1[P][C@]2([C@]3(P1[C@]1(P2P1P3)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: XUBXEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.90676045 24.90797084 30.77445816 P 39.85035220 25.78894517 33.75989603 C 41.26487493 26.66836620 32.94617010 C 37.68944095 26.89412973 35.22005197 C 36.65653917 26.81139108 34.08051597 H 35.72386403 26.37963915 34.47106248 H 37.00457934 26.16300494 33.26527030 C 37.75126512 25.48308242 35.86230893 H 36.76596084 25.24806859 36.28902260 H 38.48753870 25.42896879 36.67619602 H 37.99539722 24.69845820 35.13611970 H 41.52928466 23.96277277 32.23420519 P 39.07195749 28.50474007 31.99283642 H 37.71588262 28.06523897 32.01823084 P 41.39007149 28.41990519 33.65613029 P 40.35730607 27.26910478 36.17591972 C 39.14500991 27.31132793 34.70186902 C 39.49003394 28.59527933 33.83802064 C 41.67713063 28.02766084 35.43439457 H 36.40922995 27.79174555 33.65988165 C 37.12924220 27.81069780 36.32725318 H 36.16950409 27.40041968 36.67190882 H 36.94240880 28.83565112 35.99859526 H 37.79886932 27.84599232 37.19788244 C 39.08934544 30.08266615 34.30226817 C 39.27285183 30.37171973 35.80542423 H 38.79786689 31.33653042 36.03520145 H 40.32784538 30.45521946 36.07222827 H 38.82847971 29.62123352 36.46340153 C 37.63025592 30.40266195 33.90653141 H 37.36918927 31.40703090 34.26771012 H 36.89839501 29.70459990 34.32211977 H 37.50390070 30.40919486 32.81453000 C 39.96205361 31.13299690 33.57076178 H 39.60095819 32.13740930 33.83448884 H 39.90876970 31.03189853 32.47936673 H 41.01635949 31.06760905 33.86536641 H 41.86099876 29.75172303 37.57387868 C 43.56500640 26.75722279 31.89743268 H 44.46804608 26.18768832 31.63594166 H 43.11962714 27.13489973 30.96625790 C 42.27288126 24.62713896 31.77020247 H 43.19770881 24.04775509 31.64010967 C 42.56645090 25.86012703 32.65058881 C 43.18160881 25.33203193 33.95880151 H 44.12157050 24.80266750 33.74829014 H 42.49560717 24.63178098 34.45410957 H 43.39537235 26.13129781 34.67078904 H 43.49647305 26.42372224 36.85656351 H 42.48069131 27.31243091 38.00673362 H 43.87052412 27.62608089 32.49292658 C 42.95297717 28.44175894 36.18511522 C 44.16936874 28.63256435 35.25602221 H 45.00999314 29.04012219 35.83476352 H 43.94465459 29.33858085 34.44520141 H 44.50995740 27.69455762 34.80411230 C 43.30053593 27.41608873 37.28281841 H 44.19683042 27.73721146 37.83246586 C 42.69823576 29.81023733 36.86685629 H 43.59768526 30.12286786 37.41708952 H 42.47328186 30.58910111 36.12577960 NAME = C30H22:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C30H22/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-24H # SMILES : c1ccc(cc1)C(=CC#CC=C(c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: XUDPER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.41637247 33.92819252 26.53564869 H 31.05768867 33.78037300 28.91744662 C 31.67376407 34.54359617 33.88820699 C 31.90508408 34.31240162 35.24648224 C 31.11268349 33.58928818 36.10253231 C 31.45304619 33.52953962 37.53744220 C 31.23144201 32.35124315 38.27657608 H 30.79132852 31.48711634 37.77977333 C 31.58616844 32.27154172 39.62075695 H 31.41682752 31.34434906 40.16852009 C 32.15884154 33.37033455 40.26525704 H 32.42978322 33.30964653 41.31911979 C 32.37034742 34.55186022 39.55107327 C 32.01963084 34.63185111 38.20565809 C 29.91430176 32.85870704 35.63385469 C 29.95020354 32.05519067 34.48167359 H 30.88594152 31.94891683 33.93509350 C 28.81027718 31.38190354 34.04698086 H 28.86172844 30.75355912 33.15754497 C 27.60940631 31.50355436 34.74894408 H 26.71773755 30.97876048 34.40609337 C 27.56000387 32.29668767 35.89739407 H 26.62691103 32.39907918 36.45164664 C 28.70221833 32.95961192 36.34038794 H 28.65897384 33.57559084 37.23861026 C 31.54015209 34.80680389 32.69702663 C 31.30883211 35.03799841 31.33875136 C 32.10123271 35.76111185 30.48270130 C 31.76087007 35.82086036 29.04779140 C 31.98247417 36.99915684 28.30865752 H 32.42258757 37.86328370 28.80546029 C 31.62774784 37.07885822 26.96447662 H 31.79708869 38.00605089 26.41671348 C 31.05507490 35.98006531 26.31997650 H 30.78413326 36.04075330 25.26611375 C 30.84356910 34.79853963 27.03416028 C 31.19428559 34.71854880 28.37957549 C 33.29961441 36.49169302 30.95137894 C 33.26371261 37.29520938 32.10356005 H 32.32797461 37.40148322 32.65014012 C 34.40363896 37.96849651 32.53825281 H 34.35218767 38.59684095 33.42768868 C 35.60450984 37.84684571 31.83628961 H 36.49617859 38.37163959 32.17914034 C 35.65391230 37.05371242 30.68783960 H 36.58700516 36.95132091 30.13358706 C 34.51169785 36.39078816 30.24484571 H 34.55494237 35.77480923 29.34662340 H 32.81325695 34.76502708 35.65481397 H 32.79754412 35.42220730 40.04958486 H 32.15622778 35.57002691 37.66778698 NAME = C10H13N5O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H13N5O2/c1-10(2,3)17-9(16)15-8-6-7(12-4-11-6)13-5-14-8/h4-5H,1-3H3,(H2,11,12,13,14,15,16) # SMILES : O=C(Nc1nc[n]c2=N[CH]Nc12)OC(C)(C)C # Smarts: Unknown # Reference code: XUDQUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.20447710 35.01658673 26.75587628 H 32.41418234 34.68038394 27.42132013 N 34.33872526 35.60509603 27.24256643 H 34.62982561 35.81703718 28.19748599 N 33.17518055 34.90564267 25.44071935 C 35.99367564 36.14819336 23.65938844 H 36.39623213 36.27026342 22.65163594 N 36.78627916 36.60726576 24.64922358 N 34.79728909 35.57241811 23.75785710 C 35.11616445 35.90364323 26.14871633 C 36.36094718 36.49291871 25.91310602 C 37.16862450 37.05697303 28.22890456 C 38.51254490 37.85292266 30.14867295 C 38.55545203 36.50552035 30.87081939 H 37.57644775 36.01633478 30.87441589 H 38.86816160 36.66350331 31.91153590 H 39.28619698 35.83782795 30.39615129 C 39.88489533 38.52474031 30.16640388 H 40.64469772 37.87041055 29.72088278 H 40.17991999 38.74401899 31.20022763 H 39.86442793 39.46718449 29.60488086 C 37.43969031 38.78963360 30.70569768 H 37.39369684 39.71506959 30.11700234 H 37.69657153 39.05876102 31.73886146 H 36.45161135 38.31905688 30.70648115 O 36.23171330 36.64924563 28.90484706 O 38.29413757 37.64063700 28.69069292 N 37.25761201 36.99918231 26.85443749 H 38.10085033 37.37945765 26.43149533 NAME = C22H29OPSi:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H29OPSi/c1-6-24(7-2)21(19-16-12-9-13-17-19)22(25(3,4)5)20(23)18-14-10-8-11-15-18/h8-17H,6-7H2,1-5H3/b22-21- # SMILES : CCP(/C(=C(\[Si](C)(C)C)/C(=O)c1ccccc1)/c1ccccc1)CC # Smarts: Unknown # Reference code: XUHPIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.59878558 12.45013178 24.22442166 C 7.81178462 13.37313909 26.00712668 C 4.43414868 12.59364072 28.12679048 H 3.47104127 12.06470481 28.09144944 H 5.16067488 12.00096081 27.55366166 H 4.76845653 12.62146786 29.17195068 C 5.69557308 16.92338344 23.57395486 H 4.67229526 16.58794238 23.35822538 H 6.14136504 17.27199216 22.63214464 H 6.26141936 16.03923911 23.90040939 P 4.95335965 17.47043378 26.24371371 Si 4.21676131 14.32563751 27.41375988 O 7.01714260 14.39196607 29.41018503 C 6.99341873 14.37248048 28.18209722 C 5.94258013 15.16449218 27.45195816 C 6.28046061 16.37922441 26.95682543 C 7.95240436 13.54313294 27.39174370 H 6.99000801 13.86414158 25.48644550 C 2.98145885 15.26546528 28.47657627 H 2.06337862 14.67199485 28.59675348 H 3.39984848 15.45452707 29.47407523 H 2.71979348 16.22723284 28.02011676 C 3.61528977 14.14276189 25.63637454 H 3.37302214 15.11648515 25.19552388 H 4.37300531 13.65433340 25.00832481 H 2.71189553 13.51553829 25.61850214 C 5.71027061 18.02644350 24.63440204 H 6.72833704 18.41394315 24.79368310 H 5.09454583 18.87738912 24.30376302 C 5.19034403 19.01109614 27.26779665 H 4.64530192 19.80649190 26.73600443 H 6.25177335 19.30282381 27.28136292 C 4.64369725 18.85091419 28.68800259 H 5.12517063 18.01715398 29.21684683 H 4.81151341 19.76139698 29.27958089 H 3.56431568 18.64855552 28.68105590 C 7.67313954 16.90152123 27.06641827 H 7.46259332 17.47760182 29.13443326 H 8.23959881 16.39524461 25.04340274 C 9.01346858 12.91410097 28.05922990 C 9.92354172 12.13637008 27.35105263 H 10.75260280 11.65702158 27.87169987 C 9.77547611 11.96827291 25.97020922 H 10.48775095 11.35602909 25.41669741 H 9.10292243 13.05694571 29.13567943 C 8.12927428 17.45822624 28.27332211 C 9.42763644 17.95435566 28.38511904 H 9.76265770 18.37522072 29.33330025 C 10.29778767 17.90189248 27.29541742 H 11.31394633 18.28547748 27.38481579 C 9.86017057 17.34380679 26.09340924 H 10.53650781 17.28185972 25.24061729 C 8.56051386 16.85232630 25.97837163 NAME = C7H6BrN3:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C7H6BrN3/c8-5-3-6(9)7-10-1-2-11(7)4-5/h1-4H,9H2 # SMILES : Brc1cc(N)c2n(c1)ccn2 # Smarts: Unknown # Reference code: YAFWOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.13818188 45.61150809 40.50365431 C 26.09304044 45.85523417 41.40450727 C 25.80125525 45.10338639 39.42492528 H 25.27287765 44.80870888 38.52343579 C 27.16521684 45.02978582 39.64813694 H 27.99003223 44.68991144 39.03480209 N 24.68389878 46.65814060 43.14835498 C 27.11064847 46.58834625 43.46668945 H 27.05787477 47.00081907 44.47206042 C 25.95814248 46.39946930 42.71320324 H 23.96812157 46.65675468 42.42884171 H 24.55445677 47.30790598 43.91221059 C 28.50784799 45.69086245 41.66822832 H 29.45240863 45.40151760 41.22121581 Br 29.92715973 46.48771403 43.97160211 C 28.36304886 46.22546671 42.92057142 NAME = C12H9F2N3O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H9F2N3O/c13-8-1-2-9(10(14)5-8)11(18)12(3-4-12)17-7-15-6-16-17/h1-2,5-7H,3-4H2 # SMILES : Fc1ccc(c(c1)F)C(=O)C1(CC1)n1cncn1 # Smarts: Unknown # Reference code: YAGLID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.47798168 31.46435584 22.24689632 C 29.29366068 32.59178343 22.27881449 H 28.93244908 33.51115829 22.73451995 C 30.56251147 32.50213264 21.71860338 H 31.22519454 33.36616029 21.72197877 C 31.03573839 31.30675876 21.15692325 C 30.16315324 30.21605474 21.14068048 C 28.88221932 30.26502738 21.67208951 H 28.22096418 29.40285670 21.62933270 F 30.54950927 29.06466757 20.53352438 C 32.41264298 31.28282769 20.56910610 C 33.35580001 30.17082622 20.97497896 C 34.80484912 30.32602163 20.56231240 H 35.53524057 29.97122779 21.28534417 H 35.03983578 31.25362576 20.04526394 C 33.95280257 29.31998067 19.86179711 H 33.59799395 29.54415861 18.85795904 H 34.10581315 28.26400787 20.07476524 C 32.64534645 28.30488464 22.55205940 H 32.43150601 27.54923633 21.80494348 N 33.09172199 29.55054442 22.24209752 O 32.77700252 32.16309723 19.80547944 N 33.24522700 30.27539551 23.38729721 N 32.50418988 28.17683829 23.86245914 C 32.87804964 29.40609427 24.32202589 H 32.88507629 29.67136509 25.37446286 NAME = C26H28F3N3O4:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C26H28F3N3O4/c1-15(2)36-23(33)21-17(4)31-25(35-5)32(24(34)30-16(3)18-11-7-6-8-12-18)22(21)19-13-9-10-14-20(19)26(27,28)29/h6-16,22H,1-5H3,(H,30,34)/t16-,22-/m1/s1 # SMILES : COC1=NC(=C([C@H](N1C(=O)N[C@@H](c1ccccc1)C)c1ccccc1C(F)(F)F)C(=O)OC(C)C)C # Smarts: Unknown # Reference code: YAGPUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.30593854 34.67175976 33.49372557 H 33.60564509 35.24616628 35.14347599 H 33.37170631 33.50983504 34.84150524 C 38.16741192 32.76602786 36.21722421 H 39.11926415 32.27384201 36.01741164 C 37.76109043 33.00096330 37.53338732 H 38.39312370 32.69255673 38.36610817 C 38.89428787 35.87023033 27.02380964 C 40.13031935 36.68878558 26.67133724 H 38.09095798 36.08169492 26.30411016 H 39.50639570 33.99038301 26.15576088 H 39.88767597 37.75679897 26.61336117 H 40.52609176 36.37557830 25.69567944 H 40.91567360 36.54421369 27.42600884 N 36.27600624 38.92588974 31.58229334 C 36.58045681 38.00618949 32.43619749 N 37.12326192 36.77989891 32.09944269 C 37.95147775 36.82142354 30.87256269 C 37.23669503 37.63047157 29.80855832 C 36.39687754 38.62752622 30.22501401 C 39.36796882 37.33554326 31.17981404 C 40.42150473 36.51519797 31.64512821 C 41.68144472 37.06530470 31.90503691 C 41.92498382 38.42326585 31.71570246 C 40.89923418 39.24118047 31.25277178 C 39.64630577 38.69367853 30.98498079 O 36.39686898 38.19446099 33.76073871 C 35.72355467 39.41262780 34.14130345 C 36.55352559 35.50405185 32.45789810 O 36.67946020 34.54337046 31.71101077 N 35.88618881 35.48650364 33.64061639 C 35.30920069 34.25083716 34.18318159 C 36.12721086 33.79278786 35.38550248 C 37.35680396 33.15843426 35.15470839 C 37.53401502 37.31968282 28.39691158 O 37.10902684 37.88960186 27.40243363 O 38.41681937 36.27928252 28.33879150 C 39.15741212 34.37663453 27.12265507 C 40.25477563 35.03068540 31.89491924 F 41.43654203 34.42334454 32.19352187 F 39.75100267 34.36709898 30.82167478 F 39.42759113 34.78336718 32.95050474 C 35.56328434 39.51360785 29.35472358 H 37.99507375 35.78014167 30.54286005 H 42.48119005 36.41656238 32.25392156 H 42.91375383 38.83122485 31.92247788 H 41.07052538 40.30518324 31.09017448 H 38.85682511 39.33473510 30.59747562 H 35.59908935 39.34007518 35.22548039 H 34.75368128 39.49015143 33.63565831 H 36.33520616 40.28308523 33.87842014 H 35.99400444 36.28479405 34.25841166 H 35.44400028 33.50908723 33.38483226 H 37.68003852 32.98073243 34.12826404 H 38.24354465 33.83751317 27.40111642 H 39.92519949 34.16356810 27.87860287 H 35.63787488 39.24234282 28.30063307 H 35.88502773 40.55718708 29.48899432 H 34.51680721 39.46702856 29.68938290 C 35.72780021 34.02094488 36.70697270 C 36.53945343 33.62823814 37.77457619 H 34.77289813 34.50318231 36.91655283 H 36.21174817 33.81171313 38.79811608 NAME = C21H24N4O2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H24N4O2/c1-2-6-16(7-3-1)20(24-11-14-26-15-12-24)17-10-13-27-21(17)25-19-9-5-4-8-18(19)22-23-25/h1-9,17,20-21H,10-15H2/t17-,20+,21-/m0/s1 # SMILES : O1CCN(CC1)[C@@H]([C@@H]1CCO[C@@H]1n1nnc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: YAGWOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.23675924 19.31597992 18.64337003 C 14.90626625 18.32127387 15.31243699 C 14.16516363 17.68314960 16.48405067 C 14.79056124 16.65612584 17.20378920 C 14.15733955 16.03880519 18.28111471 C 12.87473422 16.43803380 18.65796585 C 12.23627478 17.45795666 17.95108129 C 12.87637386 18.07475746 16.87494607 N 14.54376717 17.79446306 13.98229494 C 14.99588838 16.42369865 13.75354314 C 14.82271392 16.07019592 12.28115224 O 13.46678582 16.21824432 11.86126781 C 13.02325721 17.55163684 12.09659180 C 13.15091687 17.93816936 13.56692051 H 15.96694332 18.05149172 15.42980436 H 15.80495807 16.36029665 16.93097111 H 14.67362572 15.25650735 18.83708177 H 12.37779925 15.96290536 19.50352428 H 11.23550120 17.77930894 18.24081276 H 12.36303032 18.87871939 16.34573944 H 14.44166767 15.68529762 14.37119846 H 16.06052231 16.35383516 14.02308003 H 15.08808547 15.02070188 12.10008858 H 15.47811745 16.71716785 11.66644967 H 11.97333262 17.58749293 11.77810432 H 13.61017206 18.25860127 11.47793427 H 12.83388583 18.98494732 13.68344860 H 12.46130271 17.30695072 14.16600242 C 16.82012527 17.96394928 20.97845041 C 15.56427975 18.58975422 20.79523637 H 14.82140519 18.52294199 21.58967272 N 16.30222890 19.83978242 17.38147022 O 15.63882697 21.84948320 16.28032052 C 15.25364084 20.54688740 16.63118814 C 14.85394148 19.85575539 15.30835575 C 15.79645125 20.51272157 14.28454881 C 16.16510702 21.85917870 14.92624037 H 14.26564064 19.72814626 19.49415087 H 14.41500102 20.62213273 17.33413895 H 13.82477619 20.19713158 15.11748254 H 15.31541422 20.63117381 13.30779359 H 16.68760344 19.88865302 14.14648883 H 17.25317633 22.00819767 14.97008079 H 15.70689312 22.72027823 14.42112460 N 17.51489826 19.54794069 16.81701403 N 18.23086850 18.87043918 17.66174898 C 17.49121839 18.68973053 18.81217196 C 17.79810085 18.00342568 19.99638359 H 18.76617056 17.52146092 20.12428154 H 17.01484910 17.43854682 21.91285702 NAME = C26H38N2:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C26H38N2/c1-25(2,3)23-11-7-21(8-12-23)19-27-15-17-28(18-16-27)20-22-9-13-24(14-10-22)26(4,5)6/h7-14H,15-20H2,1-6H3 # SMILES : CC(c1ccc(cc1)CN1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: YAHTIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.34772021 6.98836668 23.87951216 H 19.38763768 6.73792688 23.40460027 H 20.70874678 6.07772831 24.40944739 C 21.44208279 6.40949780 21.79602609 H 21.95942984 5.49768725 22.17175160 H 20.43036820 6.09078933 21.49560402 C 21.77233190 8.11774994 19.95709700 H 20.92318503 8.66819729 20.36379082 C 20.13686587 8.09961369 24.89833765 H 19.63829027 8.96201139 24.39996202 H 19.47097033 7.74645147 25.69740280 C 20.50895617 8.97463208 27.74417499 C 19.40494495 9.64494256 28.26931742 H 19.05665140 10.56168520 27.78928427 C 18.73244703 9.16171478 29.39577809 H 17.87501202 9.72052989 29.76648839 C 19.13577248 7.98463238 30.03531350 C 20.24690377 7.31245027 29.49391404 H 20.59988839 6.38876753 29.95436988 C 18.41983395 7.41834419 31.27006456 C 17.87881279 6.00836754 30.94296398 H 17.16677889 6.04801346 30.10734163 H 17.36039733 5.58403734 31.81495397 H 18.68372765 5.31643056 30.66305757 C 17.23735139 8.29487474 31.71490788 H 17.55779309 9.30993723 31.98770389 H 16.76220698 7.85052138 32.60020991 H 16.46815116 8.37523117 30.93430919 C 19.42094268 7.32847314 32.44363125 H 20.26993549 6.67373754 32.20812222 H 18.92659020 6.92624582 33.33970477 H 19.82268731 8.32062868 32.69048647 C 23.95958795 6.74928784 18.93796690 H 24.81702297 6.19047273 18.56725660 C 23.55626250 7.92637023 18.29843149 C 22.44513121 8.59855234 18.83983095 H 22.09214659 9.52223509 18.37937510 C 24.27220103 8.49265843 17.06368043 C 24.81322218 9.90263507 17.39078101 H 25.52525609 9.86298916 18.22640336 H 25.33163764 10.32696528 16.51879102 H 24.00830733 10.59457206 17.67068741 C 25.45468359 7.61612788 16.61883711 H 25.13424189 6.60106539 16.34604111 H 25.92982800 8.06048123 15.73353507 H 26.22388382 7.53577146 17.39943580 C 23.27109230 8.58252948 15.89011374 H 22.42209949 9.23726507 16.12562276 H 23.76544478 8.98475679 14.99404021 H 22.86934767 7.59037394 15.64325853 C 22.55516910 7.81138892 23.43540734 H 23.05374470 6.94899122 23.93378297 H 23.22106464 8.16455114 22.63634218 C 22.18307881 6.93637054 20.58957000 C 23.28709003 6.26606005 20.06442756 H 23.63538358 5.34931742 20.54446072 N 21.41119497 8.49624008 25.49152733 C 22.34431476 8.92263593 24.45423282 H 23.30439729 9.17307573 24.92914471 H 21.98328819 9.83327429 23.92429759 C 21.24995218 9.50150481 26.53771889 H 20.73260514 10.41331536 26.16199338 H 22.26166677 9.82021328 26.83814096 C 20.91970308 7.79325267 28.37664798 H 21.76884994 7.24280532 27.96995416 NAME = C10H10N2O6:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H10N2O6/c13-11(14)17-1-9-3-6-4(9)8-5(9)7(3)10(6,8)2-18-12(15)16/h3-8H,1-2H2/t3-,4+,5-,6-,7+,8-,9+,10+ # SMILES : O=N(=O)OC[C@]12[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@]42CON(=O)=O # Smarts: Unknown # Reference code: AYALOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.06811482 40.03086496 34.46097330 H 36.17379328 40.38500738 31.51152852 C 35.95397192 42.22779437 34.69500508 H 35.06810681 42.86512391 34.76702362 H 36.17377923 42.51099336 37.71646700 O 37.06800621 38.68927576 32.35701232 O 37.06801112 36.69869070 31.39195724 O 37.06801115 38.46831518 30.08910546 N 37.06800669 37.87889903 31.14878127 C 37.06799739 40.78388747 33.42911160 C 38.18201708 40.66820565 34.53299530 C 37.06800164 40.11518380 32.09562405 H 39.06788210 40.03087607 34.46097674 H 37.96221059 40.38501314 31.51153198 C 37.06799597 40.54598521 35.62856291 H 37.06799694 39.82697487 36.45340688 C 37.06799262 42.35001480 33.59943709 H 37.06799138 43.06902514 32.77459311 O 37.06800169 44.20672424 36.87098770 O 37.06803111 46.19730928 37.83604278 O 37.06802259 44.42768480 39.13889454 N 37.06801472 45.01710094 38.07921873 C 37.06799221 42.11211254 35.79888839 C 38.18201283 42.22780047 34.69500653 C 37.06799105 42.78081619 37.13237595 H 39.06787409 42.86513507 34.76702633 H 37.96219654 42.51098611 37.71647251 NAME = C30H32P2:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C30H32P2/c1(15-25-31(27-17-7-3-8-18-27)28-19-9-4-10-20-28)2-16-26-32(29-21-11-5-12-22-29)30-23-13-6-14-24-30/h3-14,17-24H,1-2,15-16,25-26H2 # SMILES : C(CCP(c1ccccc1)c1ccccc1)CCCP(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YAKQUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.26947093 36.74034530 33.53642411 C 23.84455762 33.94019870 34.56431918 H 24.85903273 33.72889102 34.18558338 H 23.23344074 33.06067239 34.29954864 H 23.20006132 33.62369815 27.45755927 P 25.10087474 31.44872717 39.16012142 C 24.51349178 33.00689224 38.31748428 C 24.45298530 32.84738617 36.79563891 C 25.32518375 31.99035626 40.90449341 C 24.80030705 33.17526058 41.44082573 C 24.95203059 33.47371637 42.79779774 C 25.63583936 32.59812022 43.63977858 C 26.16275815 31.41304714 43.11773404 C 25.99993695 31.10938635 41.76888751 C 26.85325213 31.41720558 38.57485136 C 27.83446539 32.31849774 39.01566702 C 29.12616785 32.26954605 38.49364102 C 29.45585353 31.32136035 37.52090720 C 28.48903940 30.41920632 37.07655878 C 27.19721021 30.46457452 37.60567013 H 25.15731463 33.85880947 38.58954923 H 23.50486913 33.21534643 38.70867998 H 23.83918131 31.96737589 36.54198660 H 25.46217155 32.63526077 36.40838862 H 24.26996613 33.88184140 40.80337199 H 25.75656747 32.83385143 44.69698881 H 26.69793606 30.71970479 43.76708571 H 26.40821146 30.17735599 41.37385765 H 27.58695832 33.05725715 39.77911234 H 28.74124463 29.67348526 36.32225127 H 26.44236277 29.75302872 37.26725464 P 22.63559206 36.57567284 31.49155848 C 23.22297502 35.01750776 32.33419561 C 23.28348149 35.17701383 33.85604098 C 22.41128304 36.03404374 29.74718648 C 22.93615974 34.84913943 29.21085416 C 22.78443616 34.55068363 27.85388215 C 22.10062738 35.42627978 27.01190132 C 21.57370859 36.61135286 27.53394587 C 21.73652982 36.91501365 28.88279239 C 20.88321466 36.60719442 32.07682853 C 19.90200141 35.70590226 31.63601286 C 18.61029894 35.75485395 32.15803883 C 18.28061324 36.70303965 33.13077265 C 19.24742737 37.60519368 33.57512109 C 20.53925657 37.55982548 33.04600976 H 22.57915219 34.16559053 32.06213064 H 24.23159768 34.80905359 31.94299991 H 23.89728546 36.05702412 34.10969330 H 22.27429523 35.38913920 34.24329126 H 23.46650067 34.14255862 29.84830789 H 21.97989924 35.19054856 25.95469110 H 21.03853066 37.30469520 26.88459421 H 21.32825530 37.84704401 29.27782226 H 20.14950849 34.96714285 30.87256754 H 18.99522214 38.35091474 34.32942860 H 21.29410401 38.27137127 33.38442526 C 23.89190919 34.08420130 36.08736070 H 22.87743408 34.29550899 36.46609650 H 24.50302608 34.96372760 36.35213125 H 24.53640543 34.40070185 43.19412062 H 29.88037367 32.97349519 38.84695306 H 30.46699584 31.28405471 37.11525573 NAME = C24H25N5OS2Si:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C24H25N5OS2Si/c1-18(2)28-24(21-10-6-5-7-11-21)29(19(3)4)33(28,25-16-31,26-17-32)27-15-9-13-20-12-8-14-22(30-33)23(20)27/h5-15,18-19H,1-4H3 # SMILES : S=C=N[Si]12(N=C=S)(Oc3c4N2C=C[CH]c4ccc3)N(C(C)C)[C](N1C(C)C)c1ccccc1 # Smarts: Unknown # Reference code: YALGID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.77590729 23.50789000 30.63029483 C 5.79987885 24.21262696 29.42090335 H 6.64946710 24.85564784 29.18957499 C 4.73896061 24.09256449 28.52374247 H 4.75763634 24.64558604 27.58494864 C 3.65697704 23.26411945 28.82797687 H 2.83010360 23.16875583 28.12459896 C 3.63496190 22.55611122 30.03137598 H 2.79417101 21.90469286 30.26789720 C 4.68931418 22.67667620 30.93590709 H 4.68537819 22.12161954 31.87471729 C 8.41723282 21.99431666 30.49053989 H 7.56059669 21.94628792 29.79937040 C 9.65470081 22.37642055 29.67261235 H 9.48526355 23.30390889 29.10749494 H 9.88294194 21.58676935 28.94454124 H 10.53952121 22.50973337 30.30797743 C 8.56647546 20.61550872 31.14380711 H 9.38772717 20.60246558 31.87091752 H 8.77994680 19.86262075 30.37326908 H 7.64592699 20.32185170 31.66256052 C 9.69911974 25.69144299 31.25444548 H 9.46970643 24.98801033 30.45826259 N 8.09006758 23.03152644 31.47721271 C 5.77898907 25.11404848 33.24042809 H 4.95929743 25.03305411 32.50813494 C 5.27806174 24.58607545 34.58810659 H 4.91808095 23.55372619 34.49714666 H 4.45334644 25.21007671 34.95772006 H 6.08348228 24.59751076 35.33383084 C 6.19507831 26.58850906 33.31515180 H 6.95250738 26.75355642 34.09184391 C 9.53917561 26.39224959 35.91891359 H 9.26389688 26.01429572 36.90196791 C 9.30887446 25.61366208 34.79344338 C 9.68086154 26.13825036 33.52618800 C 11.41543094 22.83771969 32.92683389 C 6.98610995 21.36808566 34.22487919 N 6.86901999 24.28136424 32.74327351 N 9.39840647 25.30985838 32.49012780 N 10.25527399 22.90183825 33.20207204 N 7.86461337 22.15372173 34.04803989 O 8.74559640 24.41247650 34.78762088 S 5.81259910 20.31157470 34.44988508 Si 8.59628096 23.58022972 33.23344602 C 10.28975738 26.94347688 30.99800132 H 10.52144902 27.21475253 29.96979140 H 11.03593089 28.77250563 31.85121741 H 5.32554129 27.21323683 33.55959931 H 6.60431345 26.93086939 32.35533940 C 10.57532781 27.80248463 32.04208251 C 10.27280169 27.41933342 33.37071526 C 10.49501718 28.18641229 34.53977807 C 10.13018452 27.66687806 35.77051940 S 12.95688930 22.72316725 32.54881218 H 10.94898254 29.17335518 34.46180888 H 10.30398323 28.26117569 36.66778967 NAME = C27H21OP:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C27H21OP/c28-26(22-12-4-1-5-13-22)21-20-23-14-10-11-19-27(23)29(24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-21H/b21-20+ # SMILES : O=C(c1ccccc1)/C=C/c1ccccc1P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YALNEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.85738739 29.61583973 43.01686533 C 19.62279301 29.56533028 44.39571296 H 20.19382091 28.87349813 45.01413322 H 19.50744027 29.65770304 40.25665321 C 21.29886394 26.56571148 44.04160552 H 20.33290814 26.25896507 43.63629889 C 22.09072111 34.90916599 36.82484796 H 22.64093877 35.72251305 36.35128244 C 21.41003240 33.97337490 36.03938630 H 21.42774649 34.05812215 34.95274322 C 20.71364836 32.93177891 36.64415102 H 20.19173529 32.18051883 36.05227572 O 19.70430115 30.65497214 37.96566670 C 19.12136946 30.53771611 42.22406055 C 18.19053832 31.38609127 42.84490921 H 17.62002937 32.08183903 42.22889511 C 17.96343046 31.31697917 44.21678494 H 17.22432725 31.97055544 44.67966687 C 18.67913575 30.40255626 44.99209063 H 18.51005931 30.34492987 46.06754592 C 19.37639106 30.60817058 40.78736847 C 19.56747619 31.73494005 40.07388837 H 19.54512308 32.70924583 40.56316693 C 19.94403772 31.65524278 38.64318929 C 20.67045935 32.82112982 38.04250813 C 21.35453245 33.76539899 38.82317665 H 21.36468272 33.67319393 39.90827843 C 22.06759367 34.79865386 38.21626990 H 22.60854434 35.51855973 38.83070774 C 22.28558113 29.85219690 41.58625643 C 22.83297656 29.71166196 40.30403565 H 22.57677054 28.83600876 39.70647741 C 23.66222707 30.70039185 39.77241590 H 24.06280580 30.58815341 38.76520443 C 21.94211490 27.69863794 43.51396431 C 23.19844792 28.05790122 44.02084403 H 23.72221641 28.92234148 43.61452744 C 23.78896540 27.31025649 45.04174838 H 24.76898138 27.59940425 45.42230142 C 23.13092727 26.20196405 45.57603773 H 23.59346097 25.62221151 46.37471288 C 21.88088413 25.83206259 45.07383243 H 21.36374527 24.96149930 45.47773189 C 23.95207480 31.84205560 40.51931534 H 24.58300182 32.62432538 40.09746394 C 23.41498759 31.98989537 41.80120047 H 23.63638378 32.88304485 42.38659090 C 22.58478963 31.00332992 42.33105403 H 22.14526213 31.13839505 43.31986943 NAME = C12H34N2Si4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C12H34N2Si4/c1-15(2)9-10-17(5,6)14-18(7,8)12-11-16(3,4)13-15/h13-14H,9-12H2,1-8H3 # SMILES : C[Si]1(C)CC[Si](C)(C)N[Si](CC[Si](N1)(C)C)(C)C # Smarts: Unknown # Reference code: YALXEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 39.34733466 25.01206699 33.79109055 N 41.02875984 24.76035903 34.19912743 C 43.68176060 23.88084425 35.04554718 C 41.41252757 21.82598013 34.65374765 C 38.59475118 23.45415051 33.04401036 H 44.01850105 23.74122579 34.00900433 H 44.24460007 23.18085889 35.67879669 H 43.94972270 24.89973648 35.35837200 H 41.60916862 21.68960958 33.58192471 H 40.35673912 21.58308621 34.83475937 H 42.01828836 21.09592472 35.20967329 H 38.45708068 24.64629761 36.05175837 H 37.58107493 23.66122912 32.67178797 H 38.51471037 22.64608453 33.78366817 H 39.19890799 23.08277942 32.20549338 C 41.30176943 23.76664355 37.01392534 C 41.70973190 25.10736908 37.66003803 C 40.76739332 24.16085052 40.44658785 H 38.40403768 25.10370129 39.15480450 H 40.20543479 23.64002127 37.04901218 H 41.70932805 22.92257736 37.59424962 H 42.78030468 25.09554302 37.92279899 H 41.80644544 23.93546099 40.72474361 H 40.22281976 24.42080749 41.36483558 H 40.32719887 23.24139458 40.03599381 C 38.75323057 26.81335645 35.97407466 C 38.34526810 25.47263092 35.32796197 C 39.28760668 26.41914948 32.54141215 H 41.65096232 25.47629871 33.83319550 H 39.84956521 26.93997873 35.93898782 H 38.34567195 27.65742264 35.39375038 H 37.27469532 25.48445698 35.06520101 H 38.24855456 26.64453901 32.26325639 H 39.83218024 26.15919251 31.62316442 H 39.72780113 27.33860542 32.95200619 Si 38.22453130 27.00182848 37.78049564 Si 40.70766534 25.56793301 39.19690945 N 39.02624016 25.81964097 38.78887257 C 36.37323940 26.69915575 37.94245282 C 38.64247243 28.75401987 38.33425235 C 41.46024882 27.12584949 39.94398964 H 36.03649895 26.83877421 38.97899567 H 35.81039993 27.39914111 37.30920331 H 36.10527730 25.68026352 37.62962800 H 38.44583138 28.89039042 39.40607529 H 39.69826088 28.99691379 38.15324063 H 38.03671164 29.48407528 37.77832671 H 41.59791932 25.93370239 36.93624163 H 42.47392507 26.91877088 40.31621203 H 41.54028963 27.93391547 39.20433183 H 40.85609201 27.49722058 40.78250662 NAME = C20H32N2O4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C20H32N2O4/c1-17(2,3)13-21-11-7-9-19(21,15(23)25-13)20-10-8-12-22(20)14(18(4,5)6)26-16(20)24/h13-14H,7-12H2,1-6H3/t13-,14-,19-,20+/m1/s1 # SMILES : O=C1O[C@@H](N2[C@]1(CCC2)[C@@]12CCCN2[C@H](OC1=O)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: YANDAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.84800412 26.14159425 25.70850620 H 19.99489829 26.92459603 24.95666973 H 18.76631580 25.96484629 25.78540164 H 20.31100367 25.21596586 25.34318960 C 19.86367132 25.51639552 28.12688749 H 20.16785309 24.49285281 27.87501377 H 18.76637455 25.55090076 28.15587656 H 20.23606308 25.74137390 29.13666876 C 19.92643588 27.94199268 27.48951183 H 20.27147333 28.70835702 26.78410720 H 20.29257630 28.21766890 28.48894241 H 18.82865735 27.97611996 27.51528285 H 24.90893952 23.55749294 28.94625248 H 23.79560522 22.95200641 30.18765641 H 25.36156980 23.43249823 32.10360985 O 22.45062775 25.15451890 26.84804812 N 22.78545091 27.44984742 26.53505375 C 22.51322041 27.76590464 25.11346717 H 21.74646030 28.54752154 25.03899840 H 22.16592922 26.88624326 24.54284674 N 24.27643436 26.91396514 29.12225697 O 24.50741253 24.36370286 26.35228019 C 23.87434059 28.20180867 24.58907728 H 24.09782254 29.22839605 24.91157091 H 23.92247490 28.17842552 23.49367577 O 27.17120766 26.39320435 27.13362588 C 24.83219834 27.19851933 25.24484194 H 25.83566988 27.59650813 25.41860219 H 24.96139197 26.30123827 24.62736544 O 26.31959705 25.78686204 29.12528293 C 24.12760737 26.80335734 26.57106777 C 23.77644097 25.29599074 26.58374217 C 21.93180493 26.49452329 27.21920530 H 22.16544170 26.58389830 28.28836743 C 23.88332294 28.20439923 29.72204771 H 23.79222481 28.10527531 30.80993728 H 22.89688954 28.49542977 29.32953371 C 24.95546417 29.20354218 29.27221385 H 25.85806687 29.10245077 29.89380925 H 24.62360810 30.24733091 29.33900277 C 25.22633980 28.76082391 27.83200382 H 26.24157314 28.98360345 27.48608543 H 24.51266344 29.24504623 27.15482846 C 24.95164129 27.22035653 27.83751127 C 26.26802073 26.43240503 27.92965599 C 25.20948440 26.14766073 29.96866991 H 25.62407795 26.79928757 30.76501546 C 24.62900945 24.89213901 30.66298967 H 26.58308328 23.93177364 30.91353666 H 22.64239872 25.76345285 30.97595534 C 24.12609808 23.85383318 29.65403833 H 23.27184757 24.22907166 29.07960520 C 25.74786563 24.28595394 31.53025702 H 26.14301726 25.01966728 32.24891018 C 23.46639095 25.33890683 31.56538832 H 23.78457442 26.08639425 32.30793594 H 23.07141461 24.47534725 32.11719276 NAME = C11H12N2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H12N2/c1-8-7-9(2)13-11(8)10-5-3-4-6-12-10/h3-7,13H,1-2H3 # SMILES : Cc1cc([nH]c1c1ccccn1)C # Smarts: Unknown # Reference code: YAPFOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.55450199 22.51679224 37.39280342 N 25.69566191 22.75887927 38.73124571 C 24.65612587 22.32075506 39.44402186 H 24.52272284 21.23571995 39.47115323 C 23.77063836 23.15572123 40.12661568 H 22.93915410 22.73902200 40.69267824 C 23.99322222 24.53257333 40.05394155 H 23.33093139 25.22910237 40.56887308 C 25.06847088 25.01343826 39.31838527 C 25.91564136 24.09815448 38.65821452 C 27.06416272 24.48936761 37.86487960 H 25.25237137 26.08264820 39.25414854 C 27.65984679 25.71204388 37.51655023 C 27.24052326 27.09676612 37.90145739 H 26.22562918 27.33711111 37.55016309 H 27.92137240 27.83643021 37.46257228 H 27.25240448 27.24731723 38.99159735 C 28.77649749 25.39631856 36.70149236 C 28.85240043 24.01368974 36.56152237 C 29.82281610 23.16255664 35.81726894 H 29.32851980 22.55812427 35.04156378 H 30.35643008 22.46853732 36.48435793 H 30.57174124 23.79106354 35.32267277 H 29.46366064 26.11004761 36.25646605 NAME = C18H26F2N2OSe:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H26F2N2OSe/c1-6-23-17(16-14(19)8-7-9-15(16)20)21-18(24)22(10-12(2)3)11-13(4)5/h7-9,12-13H,6,10-11H2,1-5H3/b21-17+ # SMILES : CCO[C](c1c(F)cccc1F)/N=C(/N(CC(C)C)CC(C)C)\[Se] # Smarts: Unknown # Reference code: YAPHED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Se 53.99368973 53.67762874 42.46057745 F 56.81345713 55.66239086 40.43385311 F 57.46123960 55.08968327 45.07419293 O 56.28243284 57.61832016 42.64933011 N 54.85586445 56.09368933 43.58277638 N 54.17016333 54.53907817 45.15462712 C 54.40114738 54.81522433 43.85003360 C 55.97882883 56.36991753 43.03892309 C 57.08037389 55.40923623 42.76412930 C 57.44654740 55.06093246 41.45953795 C 58.41641246 54.10665235 41.18311201 H 58.64456415 53.86239947 40.14792983 C 59.05928303 53.47780448 42.24867574 H 59.82052778 52.72524349 42.04844887 C 58.74261857 53.80146317 43.56823628 H 59.23980674 53.33151509 44.41400684 C 57.76335226 54.75717736 43.79371834 C 54.36011908 55.53950321 46.21315512 H 55.02534290 56.32044791 45.83103444 C 53.05152710 56.17507235 46.72453640 C 52.25996354 56.86754002 45.61170240 H 52.83315678 57.69822470 45.17594804 H 52.01277605 56.17622184 44.79572289 C 53.61116248 53.24496703 45.55267821 H 52.84035138 52.97663171 44.81608783 H 53.12430629 53.38460507 46.52956469 C 54.63612949 52.09883449 45.64198856 H 55.11209233 52.03087423 44.65093584 C 55.72413893 52.34439298 46.69071673 H 56.30643716 53.24885791 46.47308021 H 56.42934255 51.50179354 46.71815285 C 53.88604286 50.78893225 45.89811506 H 54.58062643 49.93874212 45.93213119 H 53.15179304 50.59102912 45.10517737 H 54.32953025 58.22812060 42.27753445 H 54.88026513 55.05154466 47.04966858 H 52.42112011 55.36874908 47.13769676 C 53.38361306 57.13811614 47.86975452 H 53.92451725 56.63345380 48.68286617 H 52.46941755 57.57284332 48.29537770 H 54.01198265 57.96977926 47.51625272 H 55.29583723 52.44536821 47.70075735 H 53.34866341 50.81480078 46.85929506 C 55.22748187 58.60795568 42.78441974 H 54.98652737 58.71347174 43.85286712 C 55.73607565 59.89777091 42.18039742 H 56.63751530 60.25084605 42.69710761 H 54.96445897 60.67393776 42.26819802 H 55.97275837 59.76827047 41.11699590 NAME = C13H12O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H12O2/c1-9-10(2)15-13(14)8-12(9)11-6-4-3-5-7-11/h3-8H,1-2H3 # SMILES : O=c1oc(C)c(c(c1)c1ccccc1)C # Smarts: Unknown # Reference code: YAXJAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.36677846 40.16915690 39.60272826 H 42.97279723 39.19695314 39.92509000 H 43.07720660 40.34466859 38.56176259 H 44.46518822 40.10933222 39.64559522 C 41.37923284 41.57833132 44.66473917 H 40.87180103 40.78109938 44.12145262 C 41.23342702 41.67665813 46.04719080 H 40.61899471 40.94963592 46.57811738 C 42.81672700 41.27728898 41.83187414 C 43.36569125 40.10467894 42.60460586 H 44.24035463 39.66925643 42.10594143 H 43.67503542 40.40924339 43.61055222 H 42.62532979 39.29860233 42.72535472 C 41.93657755 43.54246408 40.30159177 O 42.43285449 42.33294028 39.72357288 O 41.62156120 44.42564949 39.53420569 C 42.15101875 42.51537873 43.95965277 C 41.86715168 42.70398631 46.74951553 H 41.75705210 42.77625751 47.83128111 C 42.63986911 43.63823437 46.05887440 H 43.13949125 44.44203921 46.59942223 C 42.77659235 43.54831091 44.67361549 H 43.38384850 44.27603738 44.13506120 C 41.86987644 43.52367302 41.73409227 H 41.44954956 44.40921885 42.20592812 C 42.27756373 42.44593358 42.48084246 NAME = C17H12O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C17H12O2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H # SMILES : O=c1cc(oc(c1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YATBAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.59323387 43.68573276 44.26555064 C 26.14553845 43.33291440 45.81469508 H 25.91819961 42.32656276 45.46397796 C 25.50742881 43.84075283 46.94900000 H 24.77412134 43.23580165 47.48168568 C 25.81860652 45.12472222 47.39897262 H 25.32455775 45.52880638 48.28236021 H 28.30090157 45.31421016 42.92698987 C 27.39773911 45.39951519 45.57368142 C 26.75718777 45.89914344 46.72077753 C 29.73259862 46.97146318 42.93141849 C 28.74769347 46.08760180 43.54731173 C 28.37417607 46.22394301 44.84589401 H 26.98999522 46.90341055 47.06975435 C 30.24140269 47.99503782 43.83917253 H 30.99996378 48.67688879 43.46204244 C 29.80817211 48.09546373 45.12238105 C 30.24372641 49.07862788 46.12561262 C 30.81735123 50.29958787 45.73201160 H 30.90928683 50.53976342 44.67355573 C 30.52769929 49.73357842 48.44753054 H 30.41497263 49.50753071 49.50769022 C 30.09794472 48.80972787 47.49755320 H 29.65770499 47.86625944 47.81472908 O 30.10052148 46.86353710 41.75403674 O 28.88860854 47.21914904 45.63242788 C 31.24497305 51.21905611 46.68504938 H 31.68186575 52.16401609 46.36317808 C 31.10390281 50.93986799 48.04663407 H 31.43795582 51.66219408 48.79102244 NAME = C12H12N2O3(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H12N2O3/c1-2-16-12(15)10-7-11(17-14-10)8-3-5-9(13)6-4-8/h3-7H,2,13H2,1H3 # SMILES : CCOC(=O)c1noc(c1)c1ccc(cc1)N # Smarts: Unknown # Reference code: YAVRIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.71340578 14.67101613 26.84444280 C 36.28504594 22.59194411 25.11529892 C 35.81531548 22.57192935 26.44238842 H 35.73492161 23.50701586 26.99882531 C 35.45119467 21.37991607 27.04969620 C 35.53863471 20.15633693 26.35998768 C 36.00638699 20.18042007 25.03328391 H 36.08752575 19.25143198 24.46949414 C 36.37157829 21.36898461 24.42143173 H 36.72748156 21.35858418 23.39017272 C 35.16370549 18.90520662 26.99134667 C 35.15021999 17.59339455 26.58386501 H 35.43660478 17.17131353 25.62998416 N 34.40245189 17.68356778 28.73546328 O 34.71532099 18.96209540 28.28135747 O 34.00055665 15.01593941 28.97754858 H 35.09366899 21.39074497 28.07797461 C 34.66814836 16.88497049 27.71128208 C 34.47034893 15.41238335 27.77913570 C 33.78329834 13.58676332 29.12162893 H 33.07274700 13.26099651 28.34873191 H 34.73461978 13.06781936 28.93698738 C 33.26014890 13.34687458 30.52078690 H 33.08294315 12.27338931 30.66951708 H 33.98119241 13.68423519 31.27591770 N 36.59869353 23.78678877 24.48983795 H 36.79972269 24.57936922 25.08770712 H 37.19349892 23.73559173 23.67155403 NAME = C21H26N2O5:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H26N2O5/c22-23-21(17-4-2-1-3-5-17)18-6-7-19-20(16-18)28-15-13-26-11-9-24-8-10-25-12-14-27-19/h1-7,16H,8-15,22H2/b23-21- # SMILES : N/N=C(/c1ccccc1)\c1ccc2c(c1)OCCOCCOCCOCCO2 # Smarts: Unknown # Reference code: YAXHOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.96085476 17.18297651 27.32576986 O 32.65156715 17.23510754 28.55217049 O 30.63613716 16.70093077 30.60365885 O 32.29569773 16.54346115 32.91007922 N 32.25374385 18.22228884 38.50648271 N 33.41605523 17.52744218 38.59509424 C 30.27223874 20.19483040 36.15271164 C 28.59014455 20.28318259 38.36939790 C 29.75997487 19.53401447 38.41851302 C 30.62562402 19.47596510 37.30864536 C 31.87309743 18.68684023 37.35327185 C 32.62956758 18.43317753 36.09077065 C 33.87936119 19.00937499 35.86100599 C 32.75605119 17.33292199 33.91655490 C 32.07947889 17.58933032 35.10665819 C 33.37922118 18.32115115 28.00520841 C 31.24774291 17.33715288 28.38572681 C 30.58768327 16.28233718 29.24801065 C 30.58021633 15.64215634 31.54036806 C 30.91259412 16.19068584 32.90987998 H 33.41606349 16.91170631 39.40061221 H 33.77330373 17.10334350 37.73287765 H 30.93112082 20.17207773 35.28529802 H 27.93315039 20.31279926 39.23940976 H 30.02768140 18.97996864 39.31672726 H 31.09985335 17.14879520 35.28341613 H 32.93827555 19.28496856 28.32222712 H 30.89079364 18.33821327 28.69282964 H 31.12792969 15.32675962 29.11804933 H 29.54050773 16.12983747 28.92075327 H 29.57155261 15.18268761 31.57533462 H 31.30570984 14.85115146 31.27291451 H 30.70235193 15.42375309 33.67658548 H 30.29450998 17.07921427 33.12042265 C 29.09624365 20.94414967 36.10668744 C 28.24800552 20.99270703 37.21247238 H 28.84563095 21.49591562 35.20020383 H 27.32804440 21.57625153 37.17664562 O 34.60436710 17.63148430 32.49841007 O 34.84980111 18.66069616 29.85479780 C 34.56980307 18.76176145 34.66858259 C 34.02451763 17.93060051 33.69037444 C 35.70423344 18.42842709 32.06179964 C 35.93190546 18.13147185 30.59628575 C 34.80723203 18.23553340 28.50061709 H 34.31800261 19.66741658 36.61036862 H 35.53823569 19.23105214 34.50621145 H 35.47495468 19.49851743 32.19734950 H 36.61722959 18.18577335 32.63450588 H 36.00382081 17.03769757 30.44830435 H 36.89672918 18.58204554 30.28638332 H 35.46335519 18.86676383 27.86985629 H 35.15284222 17.18938830 28.41215131 NAME = C13H7N3O(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C13H7N3O/c14-7-10-3-4-12(6-11(10)8-15)17-13-2-1-5-16-9-13/h1-6,9H # SMILES : N#Cc1cc(ccc1C#N)Oc1cccnc1 # Smarts: Unknown # Reference code: AYEGEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.29538976 42.00124465 42.58161090 C 45.78027409 40.73817505 42.21146659 H 46.62006141 40.67751499 41.52144444 C 45.19082143 39.59427851 42.72312193 H 45.56343065 38.61229362 42.43797455 C 44.10583207 39.67791122 43.61366988 C 43.62610910 40.95662742 43.98345383 C 44.22226449 42.11530383 43.46800750 H 43.84121395 43.08846943 43.76754328 C 45.48398008 44.35959130 42.31746692 C 46.11011193 45.09897689 43.32148725 H 46.91224226 44.64757852 43.91031454 C 44.47201927 44.93749930 41.55682840 H 43.98562889 44.36911431 40.76472114 C 43.51074323 38.48959185 44.12413002 C 42.52749830 41.09130494 44.88463117 N 43.04243633 37.50130286 44.52564534 O 45.94003310 43.07304280 42.02933802 C 44.79418600 46.91930461 42.87363261 H 44.53966136 47.95120269 43.12386257 C 44.11910594 46.25349930 41.84782460 H 43.33488675 46.75805297 41.28466765 N 45.77351724 46.36332113 43.59995968 NAME = C9H16OS2(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H16OS2/c1-9(2,3)8-11-6-4-5-7-12(8)10/h4-5,8H,6-7H2,1-3H3/t8-,12-/m0/s1 # SMILES : O=[S@]1CC=CCS[C@@H]1C(C)(C)C # Smarts: Unknown # Reference code: AYIKUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.51988305 35.44129470 29.40102530 H 29.06173135 36.00577678 28.57684103 H 28.97978835 35.66948346 30.32550572 H 29.38118200 34.37087687 29.19381487 C 33.18700626 32.45890387 31.39275644 H 33.20583995 31.54495239 30.79688931 C 32.26055244 32.58801135 32.36124550 H 31.54170951 31.78243525 32.51497369 S 31.07604866 35.19150801 32.31174210 C 31.70778722 34.91490783 30.56554280 H 31.54656320 33.85340806 30.32896361 S 33.49501087 35.21896407 30.72079221 C 34.18685762 33.51229948 31.03684854 H 34.75191879 33.22622641 30.14300301 H 34.90792153 33.67155379 31.85288245 C 32.09666673 33.81886352 33.16362721 H 33.04159379 34.30331135 33.43329500 C 31.01773131 35.80106648 29.48922697 C 31.17715614 37.29822102 29.80446924 H 30.70603148 37.90145983 29.01655202 H 32.23570162 37.58956627 29.86097731 H 30.70230624 37.56463882 30.75858268 C 31.66176042 35.48629187 28.12412739 H 31.14226843 36.04844573 27.33570068 H 31.57600627 34.41666919 27.88376309 H 32.72421748 35.75607221 28.09909339 H 31.49362754 33.67060691 34.06665023 NAME = C24H29NO5:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C24H29NO5/c1-27-14-8-10-20(29-3)18(12-14)22-16-6-5-7-17(24(16)26)23(25-22)19-13-15(28-2)9-11-21(19)30-4/h8-13,16-17,22-23,25H,5-7H2,1-4H3/t16-,17+,22-,23+ # SMILES : COc1ccc(cc1[C@@H]1N[C@@H]([C@H]2C(=O)[C@@H]1CCC2)c1cc(OC)ccc1OC)OC # Smarts: Unknown # Reference code: YEBTOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.52476965 13.03678860 25.44634409 C 16.31501496 13.83787320 24.56776806 H 16.46531427 12.94880528 23.95930024 H 13.46096174 13.19200918 27.52528781 H 12.49892832 13.94057180 26.20533671 C 18.57168624 13.80216955 22.86960398 H 17.75069842 13.62526474 22.15572781 H 19.48684214 14.03537762 22.31620045 H 18.73162065 12.89248109 23.47119717 C 17.96276100 17.21875656 25.21322449 C 17.66554029 18.10736961 23.95801412 H 17.84932433 17.49058178 23.06964867 C 16.24644533 18.72005324 23.88919179 H 15.49778519 17.91501137 23.92521770 H 16.15121073 19.18771460 22.89582560 C 15.96102322 19.76594695 24.97696131 H 15.76552446 19.25724119 25.92762915 H 15.04386917 20.31704062 24.71779107 C 17.11571471 20.76213844 25.15777880 H 17.12488362 21.47112509 24.31408820 H 16.96553921 21.36416140 26.06599477 C 17.00335010 16.05061369 25.30384476 C 15.89509760 16.08365632 26.14250696 H 15.71991780 16.96203647 26.76108632 C 14.99105421 15.01472408 26.21098535 C 17.21060546 14.90384634 24.50126882 H 16.68601096 19.23669048 28.11868894 C 12.99518315 14.12687116 27.17208678 H 12.24863590 14.45496201 27.90244045 H 14.73764175 20.09120593 29.03717785 H 18.13089150 17.43320506 27.23596560 N 17.91216543 18.02575923 26.43384242 O 13.94182092 15.18283029 27.08062799 O 18.31682314 14.93437207 23.68916016 C 15.11503621 19.77234877 30.02272134 H 15.39957024 18.70859088 29.97139282 H 14.32469444 19.89813771 30.76959755 O 16.19584120 20.58670222 30.46009655 H 18.97526192 16.80324840 25.03443893 C 18.51579668 20.10480526 25.20272049 H 19.29234579 20.87946118 25.18354355 C 18.79888057 19.19236954 26.44426424 H 19.86437927 18.90148452 26.34707683 C 18.68005110 19.23077287 23.97846379 C 18.65261025 19.96015390 27.74139512 C 19.69537649 20.79165344 28.19166032 C 19.54399989 21.51717475 29.37978670 H 20.34346090 22.15940943 29.74279136 C 17.32252261 20.61162411 29.67691265 C 17.47573928 19.88301022 28.49290760 C 21.90097029 21.65051212 27.82522887 H 22.29742806 21.32885368 28.80213670 H 22.67830507 21.53243574 27.06355840 H 21.60945176 22.71186243 27.88388990 O 19.54001078 19.39379549 23.12771962 O 20.81901045 20.83264115 27.40222572 C 18.36584260 21.42891112 30.11750879 H 18.24529389 21.99312829 31.04132626 NAME = C13H14N2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H14N2/c1-10-6-5-7-12(11(10)2)15-13-8-3-4-9-14-13/h3-9H,1-2H3,(H,14,15) # SMILES : Cc1c(cccc1C)Nc1ccccn1 # Smarts: Unknown # Reference code: AYIRIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.14054764 26.50315860 23.61752852 C 12.53239225 26.23441236 21.57938463 C 13.57389735 25.37706562 19.55938127 H 14.49106517 24.69331941 17.73236262 C 12.33939823 24.84156480 19.17695145 H 12.26458365 24.30652375 18.22924440 C 11.21346045 24.97510462 19.98774958 H 10.26006684 24.54649816 19.67949444 C 11.30738982 25.68269211 21.18038038 H 10.43000364 25.83313591 21.80996307 N 12.67701725 28.72484901 24.24309393 C 12.77751014 28.29167306 22.97163641 C 13.04274236 29.15994602 21.89208207 C 13.24055400 30.50573131 22.16788841 H 13.44477602 31.19950574 21.35176414 C 13.16243824 30.96380057 23.48604198 C 12.86631513 30.02756173 24.47580516 N 12.59133314 26.93031294 22.81376472 C 13.69011607 26.06271678 20.78944889 C 15.02770026 26.56517583 21.25898079 H 15.00925081 26.79204401 22.33005087 H 15.33262005 27.48405899 20.73401111 H 15.81400061 25.82052816 21.07727279 C 14.77274092 25.19490204 18.66560829 H 15.55307969 24.58656648 19.14787824 H 15.23971354 26.15616265 18.40572551 H 12.77140951 30.33707081 25.51999889 H 13.31198083 32.01194394 23.73803146 NAME = C25H23NO6S2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C25H23NO6S2/c1-5-32-24(29)22-18(15-9-7-6-8-10-15)20-25(34-22)33-21(19-14(2)11-12-26(19)20)16(23(28)31-4)13-17(27)30-3/h6-12H,5,13H2,1-4H3/b21-16+ # SMILES : CCOC(=O)c1sc2c(c1c1ccccc1)n1ccc(c1[C](S2)[C](C(=O)OC)CC(=O)OC)C # Smarts: Unknown # Reference code: YECNUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 18.14201585 16.56164561 17.31854799 O 18.37724563 12.03851332 14.97819660 O 16.55360689 13.29777867 14.49300099 N 15.11965501 16.08021870 16.83876777 C 15.57434321 17.38915689 16.62133793 C 13.87025479 15.67622497 17.25231159 C 13.92265171 14.32408425 17.51823956 C 15.23965913 13.86318588 17.26613784 C 15.97601639 14.97023288 16.82874523 C 17.38755857 15.11234952 16.55528323 C 16.90770113 17.69889985 16.85284382 C 13.36608458 18.44709304 15.84904805 C 10.65100726 18.27161309 15.17012142 C 11.61728716 17.68522889 14.35109123 C 12.96739245 17.76818645 14.69005993 C 15.73529371 12.47523949 17.50575668 C 18.20837301 14.21381717 15.93783064 C 17.72951589 13.06169042 15.12918959 C 16.08142829 12.21668279 13.66962673 H 13.05362764 16.38017421 17.33473035 H 13.09462279 13.72343252 17.88026153 H 11.31946100 17.15874906 13.44448869 H 13.72313477 17.30641264 14.05486446 H 15.52649149 11.80805928 16.65614035 H 16.81837759 12.45295738 17.67961086 H 15.23962048 12.04045741 18.38377133 H 16.00669144 11.28719697 14.24800626 H 15.09564518 12.53155142 13.31611827 H 16.75937213 12.05028169 12.82255991 S 17.23994175 19.36174261 16.58414109 O 16.11264248 21.95775618 15.87069445 O 14.03871765 21.20504631 15.30453597 C 15.58432251 19.66726103 16.17202461 C 14.80296639 18.51592968 16.20756476 C 15.29501357 21.05353422 15.78241787 C 13.66666214 22.54740669 14.90085872 C 12.23170209 22.48311130 14.42327950 C 12.39073599 19.03237936 16.66760738 C 11.04153086 18.94378962 16.33048360 H 14.35550525 22.88297102 14.11269732 H 13.79231317 23.22162561 15.75998430 H 11.56548401 22.13258060 15.22175434 H 11.89974981 23.48101264 14.10781122 H 12.13034681 21.79989417 13.57051430 H 12.69968572 19.56004501 17.56957481 H 10.29162995 19.40110696 16.97602928 O 21.53786865 13.19327577 17.16545492 O 19.48506166 13.18062756 18.13125877 C 19.70679235 14.28755569 16.02284660 C 20.36312299 13.48782557 17.14499863 H 20.02359246 15.33372767 16.16617003 H 20.17272428 13.93240025 15.09652764 C 20.04267698 12.43863261 19.23470202 H 20.84079312 13.01208455 19.72180461 H 19.20992387 12.27485803 19.92421670 H 20.45016384 11.48237759 18.88489008 NAME = C13H10BrNO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H10BrNO/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h1-9H,(H,15,16) # SMILES : Brc1ccc(cc1)C(=O)Nc1ccccc1 # Smarts: Unknown # Reference code: YAYJUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.12964827 23.52929071 22.76659507 H 23.17300612 23.19566964 22.36503444 C 25.25477301 23.59990654 21.94200096 H 25.18503671 23.32174736 20.89112620 N 25.45167448 24.66907995 26.01067174 H 24.55860248 24.56128824 26.47881964 C 25.44461972 24.31812039 24.64964567 C 24.22211797 23.88468694 24.10796589 C 26.46760055 24.03010942 22.48105562 H 27.35305565 24.08875539 21.84799215 C 26.57835650 24.38960251 23.82418197 H 27.52429543 24.71751927 24.24307867 Br 25.20164157 26.44014185 32.70829551 C 26.12133916 25.38794207 28.22686697 C 25.57560308 26.01591230 30.89107458 C 24.57499363 26.17307913 29.93309647 H 23.59455877 26.54941705 30.21814192 C 24.85424020 25.85475578 28.60476750 H 24.07255931 26.02065705 27.86170169 C 26.50674053 25.04978275 26.81392729 O 27.67442400 25.10374321 26.43636968 C 27.11444632 25.26253559 29.20751441 H 28.10403490 24.92516444 28.90193920 C 26.84851289 25.56435197 30.53934372 H 27.62097474 25.45393947 31.29797184 NAME = C10H9NO3S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H9NO3S/c1-2-14-10(13)11-9(12)7-5-3-4-6-8(7)15-11/h3-6H,2H2,1H3 # SMILES : CCOC(=O)n1sc2c(c1=O)cccc2 # Smarts: Unknown # Reference code: AYORIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.74977259 28.90196773 27.22337020 C 29.27068631 29.27453601 26.16596890 C 30.63412881 27.83394088 24.88082533 H 30.39724452 27.27462215 23.96859066 H 30.54143658 27.17367484 25.75182872 C 32.00459783 28.47886895 24.80509999 H 32.06513857 29.17108596 23.95600203 H 32.76763932 27.70021936 24.66836636 H 32.23803796 29.02373280 25.72797824 S 27.84218483 30.83417037 27.71677204 O 27.75427309 30.57899760 23.86621114 N 28.27226967 30.26223926 26.14033874 C 26.68492167 31.92522438 27.00600763 C 25.85476861 32.81502452 27.69830576 H 25.88278813 32.88387877 28.78527421 C 24.98914880 33.61300951 26.95688339 C 24.94099850 33.53632661 25.55352529 H 24.25218868 34.17461743 25.00203497 C 25.76761824 32.65084240 24.87381856 H 25.75441679 32.56711095 23.78723223 C 26.64310851 31.84226720 25.60667093 C 27.57442290 30.86136718 25.03564905 H 24.33538232 34.31179046 27.47874621 NAME = C19H31NO:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(21)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H,20,21) # SMILES : CCCCCCCCCCCCNC(=O)c1ccccc1 # Smarts: Unknown # Reference code: YEHQIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 124.72513474 130.93498512 134.42641758 H 124.78569728 130.30182395 135.32498142 C 124.56573045 130.06050627 133.18148130 H 124.48324310 130.70227133 132.28700223 H 123.61257989 129.50893542 133.24589841 C 125.55279811 128.18316713 131.74411184 H 124.59892303 127.63230252 131.81015454 H 125.46795164 128.82359183 130.84922982 C 123.38545612 133.29668754 138.15477007 C 124.50069579 134.14215849 138.24196634 H 125.26496669 134.13510305 137.46316947 C 124.67589189 134.96923598 139.35180403 H 125.55403585 135.61180732 139.41544936 C 123.73545764 134.96413745 140.38310593 C 122.62682240 134.11711657 140.30722810 C 122.45840766 133.28267186 139.20507045 H 121.61183109 132.60085571 139.13442974 C 123.13856219 132.36382924 137.00076673 O 122.47251183 131.33520998 137.12941395 N 123.68200186 132.73903348 135.80300627 H 124.16901539 133.62401966 135.74412473 C 123.56329570 131.91855783 134.60813263 H 123.48480164 132.58714277 133.73789685 H 125.67299074 131.49605172 134.37199777 H 123.87149542 135.61218545 141.24889160 H 121.89367139 134.10472808 141.11375388 H 127.77005769 124.66858560 131.00243493 C 127.52313019 124.42400406 128.86824598 H 126.56963112 123.87236283 128.93622148 H 127.43568038 125.06389085 127.97322338 C 128.66869030 123.42900246 128.66757830 H 128.75685327 122.78877386 129.56240251 H 129.62278981 123.97985324 128.59889938 C 128.50821136 122.54345857 127.42874894 H 127.55497231 121.99366759 127.49814105 H 128.42063278 123.18356862 126.53521998 C 129.65702402 121.55234845 127.23705788 H 129.51226161 120.93262958 126.34170617 H 129.74709321 120.87453645 128.09843554 H 130.61944824 122.07326154 127.12771895 C 125.71233397 129.06560357 132.98446868 H 125.79461893 128.42576447 133.87936120 H 126.66642554 129.61646304 132.91996071 C 126.69835914 127.18753893 131.54595046 H 126.78321049 126.54765411 132.44102029 H 127.65248683 127.73833054 131.47985521 C 126.53839838 126.30379634 130.30651534 H 125.58458682 125.75270050 130.37325495 H 126.45247192 126.94380534 129.41147822 C 127.68386909 125.30827575 130.10728318 H 128.63773526 125.85935721 130.04009342 NAME = C23H34O4(3):GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C23H34O4/c1-13(24)21-20(26)12-19-17-6-5-15-11-16(27-14(2)25)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21,26H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23-/m0/s1 # SMILES : CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@@H]2C(=O)C)O)C)C1)C # Smarts: Unknown # Reference code: YEJSOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.14994236 24.04900548 21.68666708 C 14.57516638 23.89200904 22.26682446 H 14.83758608 22.82037905 22.30511264 O 12.72904465 23.75927847 15.94530163 C 13.01399609 23.40757196 20.26761791 H 16.60904843 24.26823207 21.59984671 C 12.05030455 23.58988968 22.66660144 H 11.06513815 23.88372675 22.27813887 H 12.03237539 22.49250474 22.72175694 C 15.32557865 24.34760744 19.89888574 C 12.93525400 21.86384118 20.34378912 H 11.98836205 21.52826427 20.78694544 H 13.76085784 21.45510478 20.94095327 H 13.00436680 21.40716320 19.34924972 C 14.08489411 23.55293437 17.91218310 H 14.07231802 22.47036884 17.69764954 H 14.95925039 23.96696180 17.39223016 C 13.59297596 23.85087102 24.65785730 C 14.20886381 23.80008752 19.39805932 C 11.58332265 23.65770559 18.10808312 H 11.47479059 22.57478242 17.93944727 H 10.67737101 24.13780038 17.71328321 C 12.19953524 24.14858847 24.09115849 H 11.40649830 23.71944638 24.72309660 C 11.72690722 23.97118008 19.59999736 H 10.84208331 23.59328362 20.13149789 C 12.80370825 24.15569433 17.34656904 C 13.40069626 24.11930727 27.25528730 O 14.01663298 23.35834061 27.98821481 C 13.78075476 22.33676067 24.87416892 H 13.70031910 21.77619389 23.93567373 H 13.01144913 21.94771546 25.55543561 H 14.75272112 22.09373515 25.31993937 C 12.15539804 24.09743314 13.68265427 H 11.39629868 24.60367781 13.08012881 H 13.14456500 24.30957099 13.25303742 H 13.01046110 25.13700085 21.53586442 C 14.62541834 24.46845110 23.67999233 H 14.32924511 25.53145105 23.58427586 C 15.58534218 24.59114086 21.35134499 H 15.57288760 25.67996248 21.55036323 H 16.12047437 24.63346017 19.20341039 H 12.04459328 25.24078053 24.08333805 H 11.72602696 25.06571918 19.73198195 H 12.84277885 25.25419912 17.38294788 C 13.99257189 24.63763919 25.95336733 H 13.65315405 25.67739532 25.80906914 C 12.01465007 24.60494909 27.62187305 H 11.63700071 24.05593614 28.49005310 H 11.31871824 24.50976112 26.77739280 H 12.06269014 25.67824291 27.86353687 O 11.61362942 25.67874901 15.43327719 C 12.11019336 24.62303818 15.09562614 C 15.94928623 24.45436783 24.45385579 H 16.48796452 23.50551147 24.31596095 H 15.91151728 23.81686626 26.55681818 O 16.08804919 25.88005476 26.42415817 H 16.07581855 25.84121916 27.39277499 H 16.63008469 25.26026974 24.15449491 C 15.54436240 24.64470286 25.93299025 NAME = C26H26O6:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C26H26O6/c1-23(2)24(3)13-14-26(23,32-21(24)28)22(29)31-25(15-17-9-5-4-6-10-17)16-30-19-12-8-7-11-18(19)20(25)27/h4-12H,13-16H2,1-3H3/t24-,25+,26+/m0/s1 # SMILES : O=C1c2ccccc2OC[C@@]1(Cc1ccccc1)OC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C # Smarts: Unknown # Reference code: YELTEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.99350003 20.25207781 22.59001046 C 25.25096218 21.44915738 22.12200752 H 24.96389474 20.86337085 21.25018081 C 24.49451754 22.57026515 22.49871048 H 23.61708436 22.85305604 21.91693723 C 24.83970162 23.32282621 23.61437337 C 28.66937713 20.68501732 27.38965141 C 28.34461920 22.51485136 25.84648938 C 27.99415491 21.53216196 24.70634498 C 26.74423362 21.84848445 23.99461507 C 25.95620143 22.95697320 24.37514960 C 27.06552323 23.09734074 26.45510229 H 26.48516112 22.29753145 26.93486125 H 27.30392965 23.87360329 27.19054090 C 29.28387547 23.58871982 25.23284120 H 28.73714143 24.08658800 24.41999994 O 29.11937279 21.86869225 26.87726877 O 27.59604779 20.18501086 27.15020664 O 26.24881457 23.73368780 25.45599972 O 28.77059179 20.64826710 24.37216460 H 24.25233160 24.18546006 23.92537348 C 29.08734670 25.79564248 26.45843651 H 28.16864934 25.99516841 25.90382063 H 28.98798348 27.64327538 27.56398926 C 29.75560216 20.08827900 28.25542245 C 30.51288156 21.01284350 29.22979836 H 29.85578786 21.27606701 30.06678869 H 30.82755809 21.94258976 28.74550428 C 31.70262317 20.11246790 29.65137671 H 31.72664651 19.91272326 30.72973283 H 32.67068472 20.55392279 29.38063186 C 31.48014941 18.79399845 28.84258580 C 30.20585465 18.22282377 29.46436969 C 30.89229471 19.32029848 27.48629856 C 31.83809669 20.20911927 26.67637390 H 32.67794117 19.60649283 26.30451708 H 32.25605344 21.04573831 27.24737496 H 31.31511130 20.61838335 25.80294198 C 30.35088720 18.21188684 26.57513528 H 29.84731069 18.64779506 25.70306371 H 29.63747057 17.55247327 27.08314315 H 31.18024285 17.59430734 26.20507452 C 32.64972231 17.83401620 28.82167287 H 32.90027856 17.51686524 29.84229583 H 33.53852002 18.30642864 28.38210816 H 32.41730857 16.92777738 28.24845093 H 30.12012655 23.04339895 24.77470919 H 31.55111714 23.47274594 26.73067946 O 29.16666380 19.04513552 29.08168589 O 30.04733616 17.27590021 30.19178911 C 29.79376351 24.60897900 26.21778064 C 29.54932573 26.72497407 27.39148222 C 30.72930121 26.48304573 28.09625264 H 31.09188880 27.20900372 28.82367638 C 31.44854466 25.31072867 27.85525401 H 32.37823786 25.12026601 28.39191004 C 30.98387683 24.38392744 26.92298056 NAME = C25H24O5:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C25H24O5/c1-22(2)23(3)13-14-25(22,30-20(23)27)21(28)29-24(4)18-12-8-7-10-16(18)15-9-5-6-11-17(15)19(24)26/h5-12H,13-14H2,1-4H3/t23-,24-,25+/m0/s1 # SMILES : O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)O[C@]1(C)C(=O)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: YELTUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.24934824 48.57605592 46.80403453 C 47.16744315 49.52635874 46.25171562 H 46.26961392 49.51528661 46.87858887 C 46.93194352 48.93864464 44.83642265 H 47.16090904 49.65158650 44.03483701 H 45.89448423 48.60990152 44.69176510 C 47.89170440 47.70557867 44.77577746 C 49.27596195 48.35186161 44.79205669 C 47.84333778 47.16532662 46.24872575 C 46.46702011 46.65679999 46.68213594 H 46.21921148 45.74610702 46.11995758 H 45.65903276 47.37877120 46.52388281 H 46.46702241 46.39559573 47.74710495 C 48.89546102 46.08931260 46.54639072 H 48.91776283 45.85544595 47.61924441 H 49.90817013 46.39089475 46.25461976 H 48.65004660 45.16152366 46.01257062 C 47.66084649 46.75086159 43.62469585 H 47.79337829 47.27134881 42.66738602 H 46.64305012 46.33881601 43.65122803 H 48.37514975 45.91788734 43.64106068 C 47.61542355 48.71109899 50.44982485 C 49.61594148 49.08192978 52.56951868 C 49.33148768 47.72990457 52.05630367 C 48.78895526 45.14523617 51.06145209 H 48.57276006 44.15065162 50.67229082 C 48.11954018 46.25403049 50.55382695 H 47.37989713 46.12220283 49.76489416 C 48.38970464 47.54217708 51.02528516 C 46.19025802 48.75173228 51.02118170 H 45.64206217 49.59440694 50.58303885 H 46.22896049 48.87314751 52.11088913 H 45.66945624 47.81321846 50.79596590 O 47.43730740 48.55623871 49.01237309 O 49.45975963 48.87728731 46.05133295 H 47.55447242 50.55120099 46.23982356 C 48.23973677 50.09929965 50.71853027 C 49.11308395 50.22299006 51.90185418 C 49.42924342 51.51463260 52.34817084 H 49.02627414 52.35720128 51.78738063 O 47.90853818 51.05359614 50.03031655 C 50.00410155 46.59736552 52.55183261 H 50.76541255 46.71397895 53.32053215 C 49.74289231 45.32268879 52.06470894 H 50.28824380 44.46810341 52.46395304 O 49.67716930 48.85393536 48.74900376 O 50.09587688 48.46247921 43.91603495 C 50.40883708 49.29618566 53.71130637 H 50.79876029 48.44915090 54.27207521 C 50.22236694 51.70056594 53.47066762 H 50.45911504 52.70489917 53.82009886 C 50.70575453 50.57984719 54.15561103 H 51.32017203 50.70872192 55.04683794 NAME = C23H31NO7:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C23H31NO7/c1-13-11-15(14-9-7-6-8-10-14)24-31-20(13)27-18-17(16-12-25-22(2,3)28-16)26-21-19(18)29-23(4,5)30-21/h6-10,13,16-21H,11-12H2,1-5H3/t13-,16-,17-,18+,19-,20+,21-/m1/s1 # SMILES : C[C@@H]1CC(=NO[C@@H]1O[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@H]1COC(O1)(C)C)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: YEPJIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 55.45190315 49.07196615 51.59435500 C 53.46431256 49.49798958 57.03884197 H 52.68143926 48.75103574 56.85503199 C 54.09632070 49.34342331 59.53146487 H 55.17364241 49.31944859 59.29595174 C 53.86499645 49.84630108 60.95134359 O 53.56015002 48.01569362 59.58281270 O 54.07681663 48.67116401 61.73326627 C 53.62502215 47.55272323 60.95270020 C 52.22214367 47.11961893 61.37005382 H 52.23153080 46.73616000 62.39793265 H 51.85249781 46.33143485 60.70189288 H 51.53223073 47.97044709 61.31486874 C 54.66234587 46.44441291 61.08403097 H 54.36353612 45.56988120 60.49257248 H 54.76452172 46.14095852 62.13353369 H 55.63442509 46.80438000 60.72724976 O 54.76638169 48.94471829 56.83212532 C 54.78501321 47.68307514 56.21367705 H 54.08459713 46.99332319 56.71348906 O 54.25944170 47.74386376 54.87202408 O 53.96970164 51.41370976 58.33253978 C 53.86985158 51.88621091 56.98329023 H 54.86437540 52.24792631 56.69427036 C 53.28391273 50.73239834 56.15210367 H 53.74259993 50.60712630 55.15986154 C 53.36830432 50.11254506 58.44271502 H 52.29987509 50.19920295 58.71427611 H 52.83729299 50.23720561 61.07325403 H 54.58122911 50.60939226 61.27423596 O 52.96677057 52.95023272 56.82444280 O 51.89705534 51.05167307 56.07406845 C 51.71676083 52.46253691 56.28744641 C 51.45766405 53.17248128 54.96200984 H 50.51351127 52.82621222 54.52360118 H 52.27262354 52.96171554 54.25884338 H 51.40046290 54.25724360 55.11624762 C 50.59955791 52.65353563 57.30405887 H 50.43465711 53.72170047 57.49078119 H 50.87065064 52.16908992 58.24915567 H 49.66714929 52.21258395 56.93004571 C 56.29432555 48.59657278 54.12835597 C 57.02349607 49.30417941 53.04771349 C 58.30750406 49.82748217 53.27313476 H 58.78265238 49.71594989 54.24690749 C 56.44529609 49.47766470 51.77593696 C 56.21902174 47.18048811 56.20605351 H 56.19033135 46.21523097 55.67578177 C 57.03118721 48.17493674 55.37465765 H 57.99722211 47.73323245 55.09139522 H 57.25987046 49.06723462 55.98105971 C 56.78584935 46.96429008 57.60745756 H 56.16247620 46.26810635 58.18428408 H 56.83276682 47.90983172 58.16275294 H 57.80095048 46.54744172 57.55598807 C 58.99019105 50.50832032 52.26406951 H 59.98328935 50.91099511 52.46356972 C 58.40666626 50.67263590 51.00911092 H 58.94127787 51.19996369 50.21922211 C 57.13031933 50.15153756 50.77153962 H 56.66778001 50.26991844 49.79142614 NAME = C11H12I2O:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H12I2O/c1-4-2-7(14)9-6-3-5(8(4)9)10(12)11(6)13/h2,5-6,8-11H,3H2,1H3/t5-,6+,8+,9+,10-,11+/m1/s1 # SMILES : I[C@@H]1[C@H](I)[C@@H]2C[C@H]1[C@@H]1[C@H]2C(=CC1=O)C # Smarts: Unknown # Reference code: YAZLUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 121, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.54900618 34.20898709 42.17225140 H 43.83467366 34.29548105 39.99449073 H 43.26665590 34.47534135 44.54788291 I 42.13864703 35.81981044 38.71004415 I 45.47799451 36.85719088 37.48333697 C 45.87976944 36.65266816 40.54040652 C 46.17842572 35.67186508 41.70493561 C 46.87662117 36.34617382 42.90161975 O 47.99578617 36.83252877 42.87956158 C 45.93835843 36.30178127 44.03361922 C 44.76546382 35.73248984 43.67730634 C 44.77247542 35.28639466 42.23082093 C 43.82148925 36.08799861 41.28793439 C 43.90605566 35.38475378 39.91427075 C 45.31781801 35.79503891 39.38796547 C 44.61775898 37.38013113 41.03904468 C 43.56762940 35.53423482 44.53932026 H 46.74171045 37.26770437 40.26582529 H 46.18725577 36.70088969 45.01559186 H 42.79790177 36.19300481 41.66032088 H 45.92323865 34.90761897 39.18156902 H 44.78521432 37.97320478 41.94583132 H 44.16316947 38.02362978 40.27553324 H 43.74339308 35.85813029 45.57112601 H 42.70531608 36.09377669 44.14484678 NAME = C22H26N2O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H26N2O4/c25-21-9-5-1-3-7-19(21)23-11-15-27-17-13-24(14-18-28-16-12-23)20-8-4-2-6-10-22(20)26/h1-10H,11-18H2 # SMILES : O=c1cccccc1N1CCOCCN(CCOCC1)c1cccccc1=O # Smarts: Unknown # Reference code: YEPLIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.30356783 39.77623673 28.08700434 H 23.64910153 40.80095908 27.96311040 C 22.20201621 39.46524249 27.27097780 H 21.93636870 40.25726726 26.56713685 C 21.35640637 38.37066286 27.28860422 H 20.50466440 38.39137009 26.60787947 C 21.47773939 37.24448981 28.12408914 H 20.67937254 36.50274978 28.04176727 C 22.49723289 36.92234161 28.99202374 H 22.44372678 35.94276937 29.47275681 O 23.75149987 40.25685686 32.59211279 C 22.49034655 40.61458273 32.03326643 H 21.74246083 39.82918837 32.25458734 H 22.55129123 40.72475267 30.93777448 H 23.43355198 38.34337296 31.82497941 C 23.38325205 43.78878093 29.91723371 H 22.95086918 44.26945236 29.02594788 C 22.27698690 43.69277559 30.96500597 H 21.49441489 43.02875934 30.57768782 N 22.69629077 43.14269248 32.26052041 O 22.92959365 45.91570399 32.40415553 C 23.67384039 43.73774829 33.01922473 C 22.01243352 41.91531777 32.66886170 H 20.95167585 42.03999281 32.39977583 H 22.04951998 41.82945091 33.76207943 H 21.85549708 44.69861979 31.10807030 N 24.94370923 39.63330753 29.83147959 O 24.71040635 36.86029601 29.68784447 C 23.96615961 39.03825171 29.07277527 C 25.62756648 40.86068224 29.42313830 H 26.68832415 40.73600719 29.69222418 H 25.59048002 40.94654909 28.32992057 H 25.78450292 38.07738021 30.98392971 C 24.25674794 38.98721907 32.17476629 H 24.68913081 38.50654764 33.06605212 C 25.36301310 39.08322441 31.12699403 H 26.14558510 39.74724066 31.51431218 O 23.88850013 42.51914314 29.49988721 C 25.14965345 42.16141727 30.05873357 H 25.89753917 42.94681163 29.83741267 H 25.08870877 42.05124733 31.15422552 H 24.20644801 44.43262704 30.26702059 C 23.87062556 45.21732739 32.83096069 C 24.33643217 42.99976327 34.00499566 H 23.99089847 41.97504092 34.12888960 C 25.43798379 43.31075751 34.82102220 H 25.70363130 42.51873274 35.52486315 C 26.28359363 44.40533714 34.80339577 H 27.13533560 44.38462991 35.48412052 C 26.16226061 45.53151019 33.96791086 H 26.96062747 46.27325022 34.05023273 C 25.14276711 45.85365839 33.09997626 H 25.19627323 46.83323063 32.61924319 NAME = C12H4Cl6O:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H4Cl6O/c13-6-1-2-9(12(18)11(6)17)19-5-3-7(14)10(16)8(15)4-5/h1-4H # SMILES : Clc1c(Cl)ccc(c1Cl)Oc1cc(Cl)c(c(c1)Cl)Cl # Smarts: Unknown # Reference code: YEBGUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 23.65810616 26.56967607 30.66233156 Cl 22.67085345 28.64520757 32.84314567 C 26.62466525 29.12476178 32.93204656 C 27.08737891 28.22283303 31.97679260 C 26.16545172 27.43824853 31.28378301 C 24.78575840 27.54145997 31.52408268 C 24.35497289 28.46634068 32.49476965 C 25.26189504 29.25236759 33.19723879 O 27.45441727 29.95409214 33.65891457 H 24.91667011 29.95759780 33.94897706 Cl 33.32559976 29.53529419 33.31635496 C 28.82172223 29.79407044 33.54763876 C 31.60272573 29.61768788 33.42073986 C 30.92529774 30.57413640 32.66481010 C 29.53939455 30.66074544 32.72870409 H 31.49531072 31.24694665 32.02806995 H 28.99496475 31.40213771 32.14668333 H 28.14779095 28.11579595 31.76333788 Cl 28.57887475 27.78607117 35.33909139 Cl 31.72375068 27.56315609 35.19853183 C 29.49030480 28.83102583 34.32136978 C 30.89366101 28.73693842 34.25729628 NAME = C17H40P3:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C17H40P3/c1-14(2,3)19(15(4,5)6)18-20(13,16(7,8)9)17(10,11)12/h20H,1-13H3 # SMILES : CC(P(C(C)(C)C)[P]P(C(C)(C)C)(C(C)(C)C)C)(C)C # Smarts: Unknown # Reference code: YEVSIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 23.89646882 35.50786736 47.82716470 P 24.33415162 37.63495407 47.46994426 H 21.80290707 34.22318063 49.15067111 C 23.84153863 32.61462071 50.04408210 H 23.87135674 32.63703904 48.94674656 C 22.58388654 38.40105190 47.14073727 C 21.79886354 37.79355847 45.97333365 H 22.24935518 38.03421245 45.00242407 H 21.72967386 36.70024863 46.06267946 H 20.77055876 38.19218612 45.96199593 C 21.79498367 38.17602021 48.44156528 H 20.79723970 38.63279734 48.34519378 H 21.67153929 37.10608953 48.65380012 C 25.30111722 37.51958135 45.79761323 C 24.78586780 36.47550197 44.79712985 H 23.78984347 36.71849368 44.41108718 H 25.47109518 36.41951938 43.93492108 H 24.74098710 35.47675177 45.25288950 C 24.10733926 36.83332844 50.91960691 H 24.45419839 37.72261433 50.37962731 H 23.02463308 36.91606079 51.05840708 H 24.60059677 36.77029213 51.89732352 C 23.40797510 33.96903010 50.63067262 C 21.94099357 34.23508314 50.23714516 H 21.57847590 35.20296931 50.60884308 H 21.31295604 33.45159252 50.68867773 H 24.82554999 32.29878645 50.41166318 H 23.11590166 31.84368131 50.34437394 C 23.48474335 33.93030796 52.16769632 H 23.14381261 34.86812838 52.62464696 H 22.81402012 33.13525841 52.52740243 H 24.48608100 33.70791630 52.54697941 C 22.74136791 39.92157165 46.95482318 H 23.37526239 40.35611594 47.74068308 H 23.17547491 40.18941078 45.98583590 H 21.75281468 40.40501445 47.01509436 H 22.29472458 38.64613975 49.30020120 C 25.35786273 38.89977538 45.12452362 H 25.63693855 39.69263346 45.83264225 H 26.11586461 38.88457860 44.32482949 H 24.40365220 39.17296284 44.65790140 C 26.34831882 35.06938476 50.15835373 C 26.86130131 34.08096903 49.10012082 H 26.52422891 34.36764823 48.09559911 H 27.96133436 34.07656259 49.11539498 H 26.52171816 33.05518774 49.28657759 C 27.01609818 36.44052918 49.92850783 H 26.64998525 36.93591364 49.02102154 H 28.10066644 36.29279135 49.81798567 C 26.73125688 37.12981227 46.21330114 H 26.74953657 36.15212763 46.71171723 H 27.36974550 37.06399902 45.31780567 H 27.17348334 37.87275488 46.89136828 C 26.72003245 34.56645588 51.56083254 H 26.30994519 35.19429760 52.36314566 H 26.40372146 33.53025552 51.73133849 H 27.81640342 34.58894836 51.66399032 H 26.85988957 37.12279529 50.77393790 NAME = C8H15NO4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C8H15NO4/c1-4(9)8(11)3-13-6-5(10)2-12-7(6)8/h4-7,10-11H,2-3,9H2,1H3/t4-,5-,6-,7+,8+/m1/s1 # SMILES : O[C@@H]1CO[C@H]2[C@@H]1OC[C@]2(O)[C@H](N)C # Smarts: Unknown # Reference code: YEBZAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.18346488 39.98967046 33.14334046 O 33.52524553 40.31219504 29.17641358 H 33.54104170 42.68189868 29.98868084 C 33.26257571 40.54647883 32.19864489 H 32.33426536 40.39982546 31.63211793 H 33.35000139 41.60977235 32.45510366 O 35.98672892 39.49421316 28.32035278 N 34.32584656 38.62770544 31.12411625 H 36.72174165 40.16058305 30.10200930 H 36.13560454 39.50912748 26.27468737 C 34.46953656 40.06835703 31.39309453 H 34.03433445 38.12303403 31.95949586 H 35.19711117 38.21078575 30.79497478 O 35.26428378 42.71908153 28.87148030 O 36.04993960 42.52404330 26.33419651 C 34.56012245 42.28293201 30.03941076 H 35.06258909 42.66869905 30.94817884 C 34.58185843 40.75690825 30.00948882 C 35.99675300 40.48780807 29.34224051 C 36.37578399 41.82980342 28.68976858 H 37.28338194 42.28659574 29.11625523 C 36.52099718 41.49840558 27.18459217 H 37.58366458 41.34663655 26.94633424 C 35.75913856 40.16325062 27.06947961 H 34.68536434 40.35803176 26.91379262 H 35.39052449 40.30805489 31.96091174 H 35.28694418 42.91836749 26.79730070 NAME = C12H33N15P3:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C12H33N15P3/c1-13-22(7)28(23(8)14-2)19-29(24(9)15-3,25(10)16-4)21-30(20-28,26(11)17-5)27(12)18-6/h28-30H,1-6H2,7-12H3 # SMILES : C=NN(P1([N]P([N]P([N]1)(N(N=C)C)N(N=C)C)(N(N=C)C)N(N=C)C)N(N=C)C)C # Smarts: Unknown # Reference code: YEYJAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 66.13029139 62.40879681 65.51658391 N 65.42072265 62.77368592 64.12643563 N 66.72533361 63.56039946 61.83493202 N 65.78030127 64.45346392 61.45768406 N 64.76869325 61.72214677 61.82635053 N 65.15031024 61.18961206 60.63756541 C 64.27024118 60.87537583 59.75458751 C 63.38528453 62.07383884 62.10906768 C 66.63259179 58.29358526 62.73658234 C 66.66231333 65.13768468 65.47520794 N 64.97917890 62.16193446 66.74043998 N 64.30004119 63.28674803 67.07329701 C 63.27089554 63.22313527 67.84238065 C 64.56714937 60.83649283 67.17656515 H 64.64895561 60.43555571 58.83282465 H 63.18920221 61.01399327 59.86548194 H 63.35013782 62.52925512 63.10140652 H 62.75268318 61.17259512 62.09885838 H 63.00820352 62.79295025 61.36417414 H 66.44588992 56.32034333 64.23713477 H 66.66121982 59.08583366 61.98452388 H 65.62574193 57.84826463 62.75219346 H 65.99040629 65.02129061 64.62162478 H 65.29073259 60.11213304 66.79149568 H 63.55771851 60.58832182 66.80778747 H 64.56680300 60.78649680 68.27621973 H 62.78818826 64.16949444 68.08207992 H 62.86035135 62.30069225 68.26710638 C 66.11430903 65.58097079 60.93476730 H 65.29720265 66.23851542 60.64167794 H 66.16700160 65.75408773 66.24249793 N 67.27346985 61.21076204 62.83281748 P 67.57051661 60.44949352 64.21481302 N 67.07376815 61.12336640 65.57449655 C 68.14703517 63.83855752 61.72514706 N 66.94425242 58.87897969 64.03343846 N 67.04919223 58.12583710 65.15890294 C 66.76649191 56.87201213 65.12763109 N 69.24154239 60.22129516 64.42116378 N 69.78260074 59.37218905 63.51378827 C 71.05859599 59.23329033 63.43068215 C 70.05015160 61.03947417 65.31151463 N 66.96807789 63.81416214 65.99906577 N 67.72378157 63.64118237 67.11373804 C 68.28189354 64.65024561 67.68273301 H 68.68906398 62.95616172 62.07427664 H 68.43394707 64.71640826 62.32980288 H 68.41530476 64.02923034 60.67451585 H 66.85672258 56.33473845 66.07100341 H 67.37079525 57.51821487 62.47599220 H 71.41929113 58.52008569 62.69090006 H 71.79019224 59.76991913 64.04457560 H 69.37765225 61.60726027 65.96098508 H 70.69465057 61.73284287 64.74498861 H 70.68704260 60.39561977 65.93755634 H 68.88815193 64.43274039 68.56131151 H 67.14392180 65.91250794 60.76130587 H 68.19234864 65.69059131 67.35118981 H 67.58508551 65.64108950 65.14537661 NAME = C20H30O8:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C20H30O8/c1-8-9-11(12(21)17(22)23-10(2)3)13-14-15(26-19(4,5)25-14)16-18(24-13)28-20(6,7)27-16/h8,10-11,13-16,18H,1,9H2,2-7H3/t11-,13+,14-,15-,16+,18+/m0/s1 # SMILES : C=CC[C@@H](C(=O)C(=O)OC(C)C)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C # Smarts: Unknown # Reference code: YEZMEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.24583518 45.70474542 39.22342369 O 33.71217793 45.62633209 38.10313123 C 31.86579245 46.34408499 39.49915574 O 31.04368094 45.73901816 40.15890947 C 31.66090889 47.69954513 38.85636551 H 31.93143927 47.59702955 37.79366806 H 33.90148417 47.87034154 41.84232780 H 29.89229226 48.07872265 40.02097059 H 27.03387869 47.40563138 38.12883656 C 29.22951232 47.34058189 38.12491959 H 29.07094112 46.36395817 38.60527078 O 29.74490962 47.16334454 36.80291985 C 28.75754912 47.57501448 35.84761539 H 30.16169762 47.69636419 34.21467253 C 27.97187611 46.35957742 35.34620029 H 27.19997524 46.67116989 34.63130323 H 27.48448193 45.83754098 36.17979627 H 28.64932162 45.65228967 34.85212159 C 32.67148062 48.70505630 39.49543487 H 33.68558932 48.28993999 39.39967070 H 32.63805635 49.61808672 38.88733419 C 32.37565339 49.03198394 40.93063437 H 31.52985829 49.70295890 41.10550026 C 33.05796996 48.55160155 41.97306372 C 30.20949195 48.16127441 38.96904561 O 30.16869625 49.53443373 38.54775261 C 28.98005200 50.19591655 38.89895011 H 28.96694309 51.09223110 38.26613685 O 28.98577913 50.58523569 40.27045433 C 27.86745789 49.98808561 40.96225228 C 28.35215035 49.35872937 42.25763644 H 29.13421958 48.61950556 42.04924775 H 27.52109014 48.85870481 42.76970509 C 26.78401400 51.04627360 41.18226330 H 27.18266986 51.87290852 41.78312113 H 25.92456052 50.60911062 41.70565907 H 26.43978893 51.45689972 40.22460662 O 27.39774074 48.94422021 40.09995508 C 27.70256246 49.33753850 38.76280828 H 26.88886316 49.94137332 38.32400385 C 27.88069121 48.08148488 37.91814137 C 29.45002873 48.34617091 34.73788918 H 28.71475925 48.71770178 34.01378020 H 29.99036197 49.19368538 35.17422965 O 27.89743401 48.48099140 36.55104390 H 32.79409121 48.81503207 42.99715532 H 28.75969154 50.13062387 42.92145972 C 35.09627368 44.56077847 40.23350811 H 35.60069798 44.98674124 39.35463805 C 34.84847330 43.07506371 40.01972179 H 34.29160903 42.89941560 39.09146854 H 34.28045304 42.65190156 40.85885830 H 35.80700768 42.54372186 39.94688012 C 35.85558376 44.88598224 41.50738604 H 35.99342938 45.96893868 41.61812622 H 36.84762639 44.41631869 41.48129075 H 35.31981000 44.51161493 42.38984692 NAME = C24H20BrF3N2O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C24H20BrF3N2O4/c1-34-19-13-11-18(12-14-19)29(23(31)24(26,27)28)22(16-7-3-2-4-8-16)21(30(32)33)15-17-9-5-6-10-20(17)25/h2-14,21-22H,15H2,1H3/t21-,22+/m1/s1 # SMILES : COc1ccc(cc1)N(C(=O)C(F)(F)F)[C@H]([C@H](N(=O)=O)Cc1ccccc1Br)c1ccccc1 # Smarts: Unknown # Reference code: YIBCUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.49690811 31.00411506 35.28598304 H 18.40250231 30.90985437 35.28626144 C 20.12608779 29.77312260 34.68324357 C 19.66951783 28.46509602 34.89795764 C 20.29095576 27.35484639 34.32992697 H 19.89996619 26.35767833 34.52210603 C 21.40945833 27.53716771 33.51832275 H 21.89783841 26.67016492 33.07458135 C 21.88972389 28.82385548 33.27902740 H 22.76144768 28.97759516 32.64435828 C 21.25072436 29.91874929 33.85423387 H 21.62754533 30.92528818 33.67062585 O 21.95078730 30.31727961 37.43922528 O 15.10011056 30.76926112 41.48490673 N 21.44863913 31.24768684 36.81748539 H 19.59682799 30.48751340 37.40712114 C 16.75442252 30.98447877 38.18889751 H 16.94993618 30.38219988 37.30324341 C 16.04615123 30.42785325 39.25382330 H 15.70559063 29.39763610 39.18239753 C 15.77961209 31.20582682 40.38849727 C 14.61831434 29.42709881 41.48235029 H 14.11120770 29.29299493 42.44246175 H 15.44375379 28.70244562 41.40204910 H 13.90040652 29.25840436 40.66453772 O 18.18998904 34.13341257 35.27306942 H 19.74812691 31.87665487 34.67048260 F 15.63813423 34.51346714 34.97893543 O 22.06535432 32.13221268 36.22608265 N 17.99457041 32.84145521 37.16538577 C 19.47710341 32.69078613 37.23095465 H 19.86000421 33.41333085 36.49971881 C 19.92006247 31.29307232 36.73972977 C 20.00487341 33.07054401 38.59988182 C 20.38186013 34.40238029 38.81285585 H 20.32790623 35.11025769 37.98443851 C 20.82279558 34.82567935 40.06530035 H 21.11593033 35.86466471 40.21445196 C 20.89815146 33.91585315 41.12181425 H 21.24705053 34.24254315 42.10125069 C 20.53330036 32.58510205 40.91662219 H 20.59307054 31.86870216 41.73544917 C 20.08758176 32.16444277 39.66408949 H 19.79545959 31.12387344 39.52735169 C 17.19978503 32.30284789 38.23978681 C 16.22571505 32.53620106 40.43999028 H 16.01033100 33.12696260 41.32884397 C 16.93272571 33.07597227 39.37823817 H 17.29040946 34.10296445 39.42561512 C 17.50625499 33.61644828 36.14368753 C 15.95289362 33.82878854 36.08709846 F 15.27637350 32.65160162 36.04652761 F 15.49710154 34.53924568 37.15091562 NAME = C12H9O3P:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H9O3P/c1-4-10(13-7-1)16(11-5-2-8-14-11)12-6-3-9-15-12/h1-9H # SMILES : c1coc(c1)P(c1ccco1)c1ccco1 # Smarts: Unknown # Reference code: AYUVEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.92671313 45.06429894 48.18924635 P 47.60458551 46.83140560 52.08139668 C 46.57202415 46.93721925 53.56387926 O 46.02625159 45.82747640 54.17873196 C 45.31676739 46.27410909 55.24991801 H 44.82424405 45.50932944 55.83880022 C 46.57720840 45.87872955 50.93595055 O 46.03662442 44.64927038 51.25787803 C 45.33038779 44.22853455 50.17412624 H 44.84228329 43.26648872 50.27637306 C 46.20329478 46.21229294 49.65633036 C 48.88697749 45.64776446 52.56052942 O 48.60037318 44.39497201 53.06631623 C 49.78998375 43.78377119 53.31432012 H 49.72702397 42.78073156 53.71953903 C 50.83549081 44.59911394 52.98581532 H 51.88967955 44.36534107 53.08122743 C 50.25073654 45.80537716 52.49808299 H 50.76628730 46.69010480 52.14124103 H 46.48093026 47.12268166 49.13674631 C 45.38566133 47.63476863 55.34802365 H 44.91454679 48.25091576 56.10531129 C 46.19805632 48.06359406 54.25667988 H 46.47898514 49.08004195 54.00412996 NAME = C5H9N5S:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C5H9N5S/c1-11-5-9-3(7)2(6)4(8)10-5/h6H2,1H3,(H4,7,8,9,10) # SMILES : CSc1nc(N)c(c(n1)N)N # Smarts: Unknown # Reference code: YEFXAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.44581328 17.39785656 24.47495201 H 8.61991289 17.15120112 23.79958830 H 9.47016392 16.68368095 25.30686410 N 10.87720826 21.08293486 19.21167999 N 13.07498331 19.46785276 19.78913608 C 10.84035778 20.17096204 20.31718420 C 11.96811990 19.35611254 20.56859593 H 8.41998907 21.22618143 20.22595882 H 10.76708882 22.05740696 19.49319881 H 10.18629386 20.87400561 18.49021035 H 13.80849561 18.78168911 19.89592932 H 13.01730599 20.04678140 18.96173842 N 12.00678205 18.46780944 21.57894116 N 9.79074405 19.13166112 22.22789786 N 8.63253036 20.78786748 21.11271524 C 10.91042900 18.41680702 22.34232530 C 9.76625713 20.01447580 21.20481404 H 7.84123408 20.44788909 21.64668011 H 9.31303108 18.41345387 24.86190747 NAME = C14H10O4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10O4/c15-13-11-8-4-5-9-12(11)17-14(13,18-16)10-6-2-1-3-7-10/h1-9,16H/t14-/m1/s1 # SMILES : OO[C@]1(Oc2c(C1=O)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: YIHFUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 50.92698822 28.38755813 20.87837186 C 53.21398175 27.81158930 20.28588834 H 53.13253282 26.80399094 20.68996990 C 54.38841853 28.27536824 19.69097009 O 48.88368577 29.23529898 20.13128551 C 50.22193651 29.49102480 23.32333103 H 50.95125878 28.68837928 23.23796522 H 49.26596029 28.04548674 18.69737551 H 55.24745815 27.60659268 19.63271410 C 49.84748559 29.97397682 24.57707599 H 50.29320966 29.54471577 25.47419785 O 50.54598941 31.74534397 19.71456942 C 54.49718932 29.57532833 19.16551482 O 49.19193508 29.01935987 18.70264436 C 53.41503346 30.44735704 19.22663581 H 53.46889588 31.45919737 18.82549464 C 52.23399282 29.99745851 19.82343069 C 49.65299643 30.03695105 22.16797871 C 48.71046089 31.06981394 22.27242607 H 48.27775458 31.49751433 21.37047743 C 48.33994707 31.54397051 23.52905077 H 47.60544360 32.34526335 23.60614780 C 50.94030037 30.64052342 20.02254149 C 50.06823538 29.56372418 20.79359895 H 55.43422804 29.89433141 18.71165526 C 48.90639812 30.99881992 24.68316776 H 48.61479099 31.37329071 25.66434197 NAME = C30H28O2:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C30H28O2/c31-29(23-13-5-1-6-14-23,24-15-7-2-8-16-24)27-21-22-28(27)30(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-28,31-32H,21-22H2/t27-,28-/m0/s1 # SMILES : OC(c1ccccc1)(c1ccccc1)[C@H]1CC[C@@H]1C(c1ccccc1)(c1ccccc1)O # Smarts: Unknown # Reference code: YIHJII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.53864609 29.57882715 29.07028388 H 30.72657198 28.90746291 29.34964735 C 31.26208799 30.89393736 28.69883673 C 32.31376418 31.74109233 28.34532569 H 30.23457417 31.25685702 28.68390689 H 32.11308559 32.77135720 28.05117657 O 35.88782631 30.05665903 30.09514517 C 36.36026093 26.10849574 28.31966787 C 35.18681657 27.00834160 27.87307598 C 35.55774312 27.98821932 29.01255219 C 36.97904178 27.33352638 29.04996688 C 35.38600437 29.51265725 28.83575147 C 33.91790557 29.94707347 28.73108625 C 36.21544808 30.02604478 27.65518836 C 35.70338986 29.97759370 26.34961985 C 36.47688210 30.37974718 25.26163433 C 37.52498857 30.48791641 27.84015363 C 37.72983958 27.20608939 30.40229029 C 39.08997881 26.51238324 30.26281695 C 41.63714810 25.31606056 30.14666237 C 40.87262873 25.45756577 28.99090909 C 39.60982789 26.05537649 29.04932589 H 33.04171570 28.08548282 29.39917998 H 34.68150319 29.63738043 26.18345499 H 36.05677383 30.33641965 24.25667199 H 37.95230289 30.51305972 28.84107526 H 41.25666958 25.10455925 28.03344956 H 39.03809398 26.16150876 28.12977607 H 37.46266355 24.48513641 30.77511767 H 36.96026336 25.63204585 27.53549636 H 36.03058669 25.33693268 29.02529078 H 34.17658555 26.58146938 27.88576947 H 35.37016693 27.44404718 26.88338365 H 35.02257555 27.70586865 29.93061697 H 37.64473905 27.87331246 28.36116408 H 42.62166787 24.85020471 30.10154795 O 38.05572191 28.52389548 30.87441649 C 39.87038976 26.36668615 31.41980472 C 41.13073705 25.77886988 31.36446864 C 36.86244119 26.45412943 31.42768289 C 36.06321015 27.15502155 32.33819418 C 35.23363215 26.47723679 33.23371687 C 35.19137871 25.08292300 33.23751176 C 35.99336140 24.37214682 32.34282605 C 36.82108213 25.05226140 31.44983529 H 39.47794791 26.72503152 32.37108635 H 41.72137701 25.67877923 32.27546464 H 36.10141621 28.24295821 32.35655883 H 34.62224639 27.04476196 33.93598722 H 34.54757496 24.55319556 33.93973865 H 35.98335681 23.28184607 32.34583022 H 37.29325915 29.11605265 30.69504899 C 33.62475292 31.26886740 28.35677565 C 37.77890170 30.84293266 25.45848985 C 38.29811108 30.89601949 26.75158684 H 34.43396040 31.93465672 28.05244515 H 38.38322778 31.16127273 24.60920996 H 39.31494693 31.25077820 26.91973201 H 35.72624516 31.01445849 30.10020167 NAME = C26H24O2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C26H24O2/c27-17-5-1-3-7-25-19-21-9-10-22-12-14-24(16-15-23(25)13-11-21)26(20-22)8-4-2-6-18-28/h1-8,11-14,17-20H,9-10,15-16H2/b5-1+,6-2+,7-3+,8-4+ # SMILES : O=C/C=C/C=C/c1cc2ccc1CCc1ccc(CC2)cc1/C=C/C=C/C=O # Smarts: Unknown # Reference code: YIMNAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.86194815 31.06702698 26.03167819 H 30.82711663 30.70719776 25.95047829 C 32.68254879 30.00072663 26.89735723 H 31.96681299 29.40037284 27.47433123 H 33.18738616 29.31776788 26.20051005 C 33.65889634 30.65192007 27.84496687 C 33.27900307 30.92228896 29.15968754 H 32.42786776 30.38382885 29.57897780 H 33.42238982 33.18195511 25.22563216 O 25.74488466 34.03475153 33.01913150 O 29.07582384 32.87483475 35.40262476 C 33.75341070 35.11519781 29.37217975 H 33.21019957 35.25511000 30.31244912 H 34.11090293 36.10954868 29.06928864 C 32.85436610 34.51342513 28.31335107 C 31.61907937 33.86367275 28.60209684 C 31.20127097 32.82297596 27.74275530 H 30.36973396 32.19267358 28.06062054 C 31.92067168 32.46133219 26.60674411 C 32.90564615 33.36181284 26.16936232 C 33.36211837 34.36463243 27.01764055 H 34.24212053 34.94053890 26.72570069 C 33.86198571 31.95870266 29.91300353 C 30.84744927 34.18733210 29.78978752 H 31.34177041 34.78881763 30.55463966 C 29.54870405 33.85330310 30.02313216 H 28.98396640 33.29803184 29.26952301 C 28.85121093 34.19671696 31.22459414 H 29.41104335 34.75311564 31.98488728 C 27.55806405 33.87437401 31.49599194 H 26.94606099 33.32303901 30.77777761 C 26.91794411 34.25631272 32.74848392 H 27.58351430 34.78497220 33.47701086 C 33.37171587 32.31442625 31.23149199 H 34.02414041 32.96303605 31.82329343 C 32.17802989 31.97846784 31.78955078 H 31.45325981 31.38807288 31.22507094 C 31.76837491 32.45535304 33.07381141 H 32.50324404 33.03595918 33.64463209 C 30.53162745 32.29340848 33.61482478 H 29.74465650 31.74268067 33.09560830 C 30.18614490 32.90584785 34.88996118 H 31.03285285 33.44521894 35.39140865 H 35.24825710 30.97819497 26.41117298 C 35.04040532 34.21689650 29.66957453 H 35.88511271 34.61371512 29.09152291 H 35.29884484 34.35525131 30.72976614 C 34.85212406 31.23728823 27.39422547 C 35.42631272 32.28631928 28.10898924 H 36.24794157 32.84543174 27.65820246 C 34.85025418 32.76631876 29.28967357 NAME = C10H9F3N2O:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H9F3N2O/c11-10(12,13)9(16)6-8(14-15-9)7-4-2-1-3-5-7/h1-5,15-16H,6H2/t9-/m1/s1 # SMILES : FC([C@@]1(O)N[N][C](C1)c1ccccc1)(F)F # Smarts: Unknown # Reference code: AZAHAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.23570446 18.56505707 18.90827981 C 10.00505986 20.32639113 18.70374804 H 10.45273314 20.63044925 17.75786611 C 8.98846826 21.09553689 19.28190066 F 8.42472470 16.27015734 25.79277625 F 9.06656134 18.34731634 26.05738606 F 7.04300890 17.75316256 26.62402374 O 6.46571126 16.96197900 23.95619209 H 6.77859190 16.05530478 24.12092103 N 7.29886336 19.81310335 22.98745491 N 6.99183600 19.22739254 24.20029965 H 6.01330225 19.33882318 24.45711117 C 8.84639554 19.54551255 21.14758089 C 9.87021209 18.78218428 20.55934735 H 10.22750802 17.87706313 21.05063569 C 8.41517075 20.71385517 20.48833242 H 7.62588499 21.31078172 20.94256060 C 8.24353235 19.13639612 22.41159142 C 8.64145026 17.91692649 23.21676915 H 9.63079645 18.05118732 23.67765803 H 8.65978202 16.98883376 22.63209367 C 7.51416659 17.87517240 24.27178599 C 8.01766940 17.57579233 25.70564984 H 8.64290472 22.00198662 18.78458773 NAME = C22H34N4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C22H34N4/c1-19(2)15-7-9-21(19,5)17(13-15)25-23-11-12-24-26-18-14-16-8-10-22(18,6)20(16,3)4/h11-12,15-16H,7-10,13-14H2,1-6H3/b23-11+,24-12+,25-17+,26-18+/t15-,16-,21+,22+/m1/s1 # SMILES : CC1(C)[C@@H]2CC[C@@]1(C)[C](C2)[N][N][CH]/C=N/N=C/1\C[C@@H]2C([C@@]1(C)CC2)(C)C # Smarts: Unknown # Reference code: YIRJOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.97978646 22.83052025 22.83780831 C 19.61758264 25.02266976 21.73564945 H 20.55746191 22.21311454 23.53634282 H 20.13523168 22.41223950 21.83378996 H 18.91453409 22.70808675 23.08098935 H 18.53320467 24.94565839 21.90181016 H 19.83227595 24.54664667 20.76890259 C 20.19348854 24.98969790 24.26391055 H 20.75009947 23.24747396 25.51939861 H 19.16233478 25.00883714 24.64026896 H 19.86028017 26.08699556 21.64006909 C 20.82229938 26.38434151 24.05644575 H 20.11664423 27.08513710 23.59247015 C 21.93384340 24.54379250 22.85048354 C 22.72761690 24.06606395 21.65085346 H 22.38817686 24.56471628 20.73239735 H 22.63511699 22.98083547 21.51318648 H 23.79563083 24.28193144 21.78239653 C 22.30756252 23.92636373 24.18071456 C 21.17065982 24.19239690 25.14895406 N 23.42011753 23.30354904 24.37052892 N 23.57371584 22.85700951 25.68175728 C 24.61429084 22.09856563 25.82110129 N 26.23412033 20.26981551 28.45628978 N 25.99980536 20.83486932 27.25446165 C 24.93324872 21.55627169 27.11592533 H 21.51480187 24.74129586 26.03639938 H 25.27029094 21.85965302 24.97236133 H 25.96953820 18.70958022 30.79479150 H 24.26022047 21.77469419 27.95608133 C 27.67310949 19.99413405 30.44175474 C 27.24370903 20.64997225 29.14677336 C 28.22432993 21.76313977 28.83637692 C 29.20291230 21.64276403 30.02120890 C 28.45759086 22.17922335 31.26298361 C 27.39669663 21.07491399 31.53534960 C 29.24212884 20.10275931 30.27817950 C 29.78613288 19.28836903 29.09536908 C 30.03519911 19.70414245 31.52799869 C 27.06274989 18.63577274 30.72129818 H 27.73784264 22.74727097 28.77878374 H 28.68718360 21.58765645 27.85278711 H 30.18112533 22.10805828 29.84378847 H 28.00347369 23.15881085 31.06447816 H 29.13400008 22.30985428 32.11708014 H 27.51198940 20.63220287 32.53413846 H 26.36530894 21.44342160 31.46664897 H 29.21081407 19.42121803 28.17121996 H 29.77521956 18.21516926 29.33047805 H 30.82928018 19.56542802 28.88583363 H 29.69545709 20.19893856 32.44473716 H 31.09783888 19.95317821 31.39338334 H 29.97480099 18.61994147 31.69570564 H 27.43843940 18.22310907 31.66763066 H 27.28333686 17.92113974 29.91766058 C 22.02820469 26.08242948 23.12332584 H 21.96061447 26.62760334 22.17181921 H 21.13140693 26.82876589 25.01144716 H 22.99587219 26.34092039 23.57147468 NAME = C15H17NO3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H17NO3S/c1-3-19-14-6-4-5-13(11-14)16-20(17,18)15-9-7-12(2)8-10-15/h4-11,16H,3H2,1-2H3 # SMILES : CCOc1cccc(c1)NS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: QUZHEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.59038215 29.56402563 25.55979578 C 29.62592053 28.85642382 24.35214433 H 28.28422069 31.09140036 24.76036017 H 29.07109923 29.23426995 23.49240761 H 28.05331191 30.76333174 26.49032372 H 29.46169318 31.68382130 25.94973276 S 32.07057715 25.73338479 25.15991560 O 31.56586576 24.96366895 24.04574247 O 32.28162034 25.14591044 26.46634198 H 32.82017826 25.98039233 22.17481409 H 33.03990461 26.65242997 17.59233000 O 33.02894480 27.43557706 20.11934000 N 33.59924272 26.32046134 24.73036091 C 31.06099191 27.19032183 25.32750701 C 30.35344685 27.67364716 24.22603787 C 33.79342327 27.22422162 23.65302702 C 34.47986739 28.42691564 23.88786978 C 34.70008819 29.30286757 22.83154144 C 34.22925703 29.02406894 21.54613298 C 33.53668820 27.82508487 21.32438538 C 33.33394105 26.91815488 22.37298465 C 33.22607278 28.29486557 18.98904638 C 32.58201107 27.62972139 17.79005800 H 34.08925877 26.58981015 25.58263583 H 30.36723755 27.12189037 23.28853450 H 34.82887503 28.66913680 24.89194649 H 35.23808582 30.23382791 23.01006049 H 34.40621690 29.73314564 20.74163726 H 32.76933348 29.27993615 19.18798824 H 34.30667350 28.44783974 18.82441721 H 31.50753574 27.48068039 17.95551471 H 32.71058885 28.25842970 16.89921305 C 30.30547483 29.05025417 26.65425695 C 31.04135559 27.87544507 26.54633406 H 30.27998751 29.57927429 27.60825780 H 31.58446730 27.47436852 27.40104599 NAME = C12H11NO4S2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H11NO4S2/c14-11-10(13(15)16)12(18-6-3-7-19-12)8-4-1-2-5-9(8)17-11/h1-2,4-5,10H,3,6-7H2/t10-/m0/s1 # SMILES : O=N(=O)[C@H]1C(=O)Oc2c(C31SCCCS3)cccc2 # Smarts: Unknown # Reference code: YITMIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 26.27805174 20.01188033 28.09023918 O 22.74582246 19.84412925 28.20072567 O 22.92297039 19.85390584 25.98242336 O 22.77142634 16.74280558 27.92502386 O 24.04400557 16.15296923 26.24441744 N 23.65460331 16.94084062 27.09880321 C 23.29662800 19.40598091 27.03591851 C 24.36288499 18.31383103 27.13165677 C 25.27893996 18.46932538 28.36330672 C 24.86833910 18.45138247 30.88928184 C 24.07752273 18.76611583 31.99155659 C 22.85228998 19.40926203 31.80905763 C 22.42428969 19.74338236 30.52701509 C 23.22632270 19.42465706 29.43627580 C 24.45204705 18.76450841 29.59034355 C 27.37457135 19.52270687 26.71444345 C 28.21667670 18.28161020 26.99762901 C 27.39468048 17.00768820 27.17815787 H 24.92766731 18.33577078 26.19860338 H 25.83008788 17.95920502 31.02656705 H 24.41983961 18.50851191 32.99261202 H 22.22653917 19.65529175 32.66611416 H 21.47743139 20.25057685 30.35058561 H 28.01176096 20.40759370 26.58181268 H 26.79218540 19.41218972 25.78710975 H 28.83999968 18.45147462 27.88708432 H 28.89679300 18.12887393 26.14326092 H 26.79334200 16.77834483 26.28638378 H 28.05193863 16.14447173 27.34744067 NAME = C20H28O5(2):GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(12(3)10-21)19(5,9-17(24)25-20)16(23)8-18(13,14)4/h7,11,13,16,21,23H,3,6,8-10H2,1-2,4-5H3/t13-,16-,18-,19+,20+/m1/s1 # SMILES : OCC(=C)[C@@]12OC(=O)C[C@@]2(C)[C@H](O)C[C@]2(C(=C1)C(=O)C[C@@H]2C(C)C)C # Smarts: Unknown # Reference code: YIXHUI01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.05086909 33.12339861 23.24393857 C 15.13944203 31.56685144 24.42047621 C 16.25440402 30.60602295 24.76737756 C 16.07332118 29.40464936 23.81841392 C 14.69671507 28.74963073 23.78250776 C 14.75635021 33.15371180 26.45674349 C 14.54538193 32.57272207 25.07876222 C 13.41738230 33.29006569 24.39425229 C 12.79404584 34.23025989 25.40562141 C 13.34751192 33.80363278 26.77919932 C 15.86012270 34.23601549 26.34714290 C 15.63246026 29.01521685 26.76081822 C 17.02617492 29.01439573 22.96580601 H 14.75867898 31.44268861 23.40036237 H 13.94947804 29.42887859 24.23226113 H 14.68981673 27.83243257 24.38714387 H 14.30233302 29.10874178 21.90274017 H 11.70147058 34.20343699 25.32267680 H 13.10230616 35.25916933 25.14850411 H 12.71351249 32.97831224 27.15193767 H 15.53301195 35.07487950 25.71888307 H 14.56181946 29.23490244 26.65760632 H 15.84748903 28.09002500 26.21450123 H 17.99538147 29.50404402 22.90686828 H 16.83028007 28.19864525 22.27065653 C 15.11667697 32.05777044 27.47529587 C 13.27054462 34.94640554 27.81976034 C 13.79904870 34.58812756 29.21590232 C 11.82236362 35.44785764 27.95194371 H 15.15346861 32.50569309 28.47676117 H 14.30397572 31.31738781 27.51095029 H 13.87506075 35.78655531 27.43552998 H 13.60123120 35.41158142 29.91584195 H 13.30101323 33.69203041 29.61541694 H 11.15510723 34.63694202 28.28213609 H 11.42499240 35.84506907 27.01002756 H 11.76043077 36.25042770 28.69909989 O 17.50498491 31.29688641 24.41930271 O 19.68220254 31.15362059 24.98281847 C 18.54913944 30.78457167 25.16048219 C 17.99925527 29.77918457 26.14750789 C 16.51209925 30.16417097 26.26621596 H 18.12719878 28.77153187 25.72651619 H 18.53726251 29.82293481 27.09836046 H 17.20516015 32.10051861 26.93775541 H 16.76619542 33.83249310 25.88050068 O 16.91058231 30.79915665 28.52555582 C 16.46296185 31.35599379 27.27062713 H 17.10631606 31.53870636 29.11966701 H 14.88098843 34.40939069 29.23165038 H 16.12810901 34.64139505 27.33217036 H 15.83553578 28.83133784 27.82147789 NAME = C22H19BrN2O7:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H19BrN2O7/c1-12(13(2)26)19(32-22(29)17-11-14(25(30)31)7-8-18(17)23)9-10-24-20(27)15-5-3-4-6-16(15)21(24)28/h3-8,11-12,19H,9-10H2,1-2H3/t12-,19-/m0/s1 # SMILES : C[C@H]([C@@H](OC(=O)c1cc(ccc1Br)N(=O)=O)CCN1C(=O)c2c(C1=O)cccc2)C(=O)C # Smarts: Unknown # Reference code: YOBXIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.92489372 36.98301920 34.60387708 C 20.88954768 36.13368836 34.24150700 C 19.83138657 35.98360863 35.14738572 C 19.82384019 36.66590471 36.37009749 C 20.87439784 37.52086209 36.72806158 C 21.91746148 37.66377945 35.82467828 H 20.90553257 35.60649526 33.28836218 H 18.99941949 35.32532815 34.89858338 H 18.98611716 36.52774643 37.05312579 H 20.87886365 38.05519876 37.67733631 O 23.56421345 36.98291116 32.77924460 C 28.56004605 41.41264482 30.81968726 H 29.58598797 41.79125814 30.84288136 H 28.18423821 41.44032687 29.78501943 Br 26.06640430 41.21708884 37.37771202 O 23.53286278 39.21640164 36.81288326 O 26.74451888 41.41500874 34.34183221 O 28.85059000 40.57225110 34.13311225 O 28.05254795 43.32462606 32.16580069 N 23.85754350 38.24308834 34.71645816 C 23.15970855 38.48393673 35.91357577 C 25.13122304 38.85198736 34.37540682 C 24.96637718 40.07062714 33.45839158 C 26.30502503 40.72416133 33.13404189 C 28.03630199 41.26696038 34.70792812 C 28.38043579 42.12846441 35.88546361 C 27.63496016 42.23819504 37.07319025 C 28.06218523 43.07786385 38.10807962 C 29.22517293 43.82429137 37.97039055 C 29.96457130 43.70206883 36.79563824 C 29.56554471 42.86204856 35.76553903 C 26.24839911 41.74445999 31.96902538 C 27.67201794 42.26765425 31.69379537 H 28.54566861 40.36186977 31.14002609 C 25.26630949 42.89231590 32.20648385 H 25.52957139 43.45084119 33.11145071 H 24.23782442 42.52371045 32.30543419 H 25.29164188 43.59587268 31.36543607 H 25.74620641 38.08584826 33.88362092 H 25.61083697 39.13973322 35.31889536 H 24.30324485 40.80243546 33.93981778 H 24.49165189 39.75410639 32.51862358 H 27.05589561 39.95461757 32.90424311 H 27.47768471 43.13757573 39.02375570 H 29.57119794 44.48947760 38.75799622 H 30.16481589 42.78263429 34.86143109 H 25.93901915 41.15503819 31.08941648 O 31.85818054 44.33005557 35.60729956 O 31.52553499 45.23263757 37.57191460 N 31.21259366 44.48187719 36.64466792 NAME = C25H24N2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C25H24N2/c1-18(19-10-4-2-5-11-19)27-17-16-22-21-14-8-9-15-23(21)26-24(22)25(27)20-12-6-3-7-13-20/h2-15,18,25-26H,16-17H2,1H3/t18-,25+/m0/s1 # SMILES : C[C@H](N1CCc2c([C@H]1c1ccccc1)[nH]c1c2cccc1)c1ccccc1 # Smarts: Unknown # Reference code: YOKPET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.58066408 20.65537563 20.90222901 C 12.21460782 18.10695294 23.66589445 C 12.05822857 20.27878184 22.43437324 C 10.28172089 20.68939173 24.25057190 C 11.06526013 19.79277658 21.37696058 H 11.98647722 18.41227944 24.70864347 H 11.25662241 17.91650442 23.16767033 H 9.79598912 19.74753968 23.99584413 H 10.26694311 19.16059926 21.78699534 C 11.41136973 21.11625865 23.53573855 C 11.97969819 22.35044778 23.88100901 C 11.45269525 23.12930952 24.91217071 C 10.33820370 22.68352751 25.62293430 C 9.75297819 21.46181217 25.28486396 H 11.91090214 24.08796214 25.15713195 H 9.92232100 23.28688177 26.42973029 H 8.87449411 21.10993875 25.82637131 C 16.21385801 20.66674319 20.57588842 H 14.90993848 19.01208772 21.07696676 H 16.45946182 20.27854281 19.58714106 N 12.90914011 19.16551354 22.92317783 C 13.04025029 16.81699096 23.69731460 C 14.42343292 17.15020528 24.14382224 C 15.48597890 16.34452612 24.67280287 C 15.63691625 14.97515594 24.94538935 C 16.84441979 14.51975495 25.46458473 C 17.90826034 15.40707538 25.72014491 C 17.78746873 16.77150887 25.46713747 C 16.57457629 17.22684069 24.94722680 N 16.16685793 18.50272586 24.61070881 C 14.87793891 18.44469521 24.11347941 C 14.12443869 19.63918156 23.60532018 C 15.02044748 20.44586721 22.67382660 C 15.34930027 19.95472048 21.40375271 H 12.56236545 16.09862635 24.38205088 H 13.04587865 16.34964537 22.69819770 H 14.82019295 14.27948420 24.74942992 H 16.97429710 13.45886811 25.67804699 H 18.84299069 15.01979384 26.12489915 H 18.61158542 17.45633184 25.66953730 H 16.76328796 19.31909520 24.56995335 H 13.87349008 20.29417141 24.47198719 H 12.76000319 20.94844326 21.91571808 C 16.77260140 21.87322993 21.01021047 H 17.44999282 22.42774456 20.36089952 C 16.45814411 22.36345398 22.27710116 C 15.58292200 21.65183113 23.10285752 H 12.84516383 22.70884051 23.32095965 H 16.88661242 23.30460948 22.62226274 H 15.32314968 22.04028758 24.08975145 NAME = C26H30F6N2O2S2:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C26H30F6N2O2S2/c1-23(2,3)37(35)33-21(25(27,28)29)19-15-11-7-9-13-17(15)20(18-14-10-8-12-16(18)19)22(26(30,31)32)34-38(36)24(4,5)6/h7-14,21-22,33-34H,1-6H3/t21-,22-,37+,38+/m1/s1 # SMILES : FC([C@@H](c1c2ccccc2c(c2c1cccc2)[C@H](C(F)(F)F)N[S@@](=O)C(C)(C)C)N[S@@](=O)C(C)(C)C)(F)F # Smarts: Unknown # Reference code: YOMPUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 130, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 31.29143466 33.00181797 29.87851386 C 31.38559955 32.23603114 35.82838584 H 30.44462566 32.26705382 36.39389273 H 31.35577823 31.35559666 35.17070137 H 31.43987380 33.12292759 35.18979618 H 26.84082949 34.67710052 35.76772213 C 33.91260667 32.43788014 36.07255374 H 33.87540605 33.38528296 35.52312020 H 34.15019696 31.63242175 35.36212448 C 30.41581088 31.50761481 32.03810808 H 29.66839538 31.14136787 31.31839057 H 29.98219337 32.35556748 32.58010456 H 30.60288553 30.69488227 32.75531750 C 31.72326775 31.88805768 31.34759812 C 32.36473173 30.67571385 30.65541792 H 31.68214833 30.21137749 29.92953408 H 32.61603216 29.91718417 31.41034805 H 33.28874654 30.95448526 30.13280054 C 32.71610162 32.57437924 32.27751359 H 32.23228683 33.32552179 32.90918398 H 33.52132740 33.05896366 31.70918322 H 33.17352123 31.82751702 32.94201707 O 32.57835401 33.62980792 29.44785563 S 32.41121453 33.32743010 38.22104589 O 30.98112657 33.24528698 38.65014179 C 32.61920079 30.76774666 37.46591327 H 31.67590128 30.56163283 37.98776456 H 33.43988964 30.70411292 38.19451724 H 32.77442852 29.97725636 36.71793380 C 32.58504593 32.13304778 36.76232204 H 34.74186861 32.49122795 36.79383400 C 32.28113760 36.01727787 33.18959214 C 28.62670613 35.12074722 32.91319920 H 28.47995853 35.12127269 31.84138579 F 30.79964399 36.52661428 28.98851931 C 30.99189958 35.42936218 31.10003215 H 32.02832261 35.32115030 30.74343851 F 29.13177960 36.80743810 30.36226994 C 27.54805393 34.86582780 33.71762384 C 33.42697910 36.33988835 32.39385354 H 33.36395447 36.33042771 31.30963584 C 31.48040932 35.57792512 36.97831915 C 34.76010990 36.76553901 34.35807478 H 35.70714319 37.06986920 34.80291052 C 31.33505253 35.72552104 35.46297314 C 30.48715271 36.64874186 30.30392043 C 29.92348090 35.40750057 33.44388945 C 34.62618564 36.69638428 32.95160824 H 35.47097831 36.93949129 32.30791999 F 31.04245351 37.79548237 30.75251649 C 28.91512028 35.16173119 35.68240942 H 28.97291538 35.18998391 36.76659455 C 33.69472724 36.46068981 35.16281647 H 33.82100698 36.53883347 36.23438784 C 31.04309433 35.63997513 32.61399621 C 30.07253285 35.44106798 34.88701440 C 32.42535409 36.06941124 34.63266709 N 30.31098569 34.20656569 30.65823925 C 27.69667179 34.87860221 35.12426374 H 29.52585397 34.38410218 30.03370828 F 30.27114928 37.61531690 37.30833761 N 32.67389132 34.85167130 37.42820329 H 30.63065261 34.97649069 37.33769767 F 32.41997337 37.69853140 37.70185263 C 31.31810587 36.89380328 37.76432620 F 31.10377557 36.64369007 39.08125237 H 33.26927996 35.39775752 38.04894730 NAME = C14H32Si4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C14H32Si4/c1-15(2)9-10-16(3,4)13(15)14-17(5,6)11-12-18(14,7)8/h9-12H2,1-8H3 # SMILES : C[Si]1(C)CC[Si](C1=C1[Si](C)(C)CC[Si]1(C)C)(C)C # Smarts: Unknown # Reference code: YOSSUU10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.07514244 36.43266507 19.21372233 Si 24.47180675 38.54220050 20.42387464 Si 24.49776541 41.54806477 20.24561604 C 25.65148757 40.04526015 20.50753650 C 22.88049751 39.34327644 19.76918264 C 22.78510639 40.74610116 20.40777642 C 24.12459209 37.93344349 22.17920027 C 24.94364576 37.10322990 19.29625860 C 24.62151129 42.98436899 21.46482399 C 24.67456398 42.16071388 18.46642664 H 22.94189868 39.42322927 18.67173853 H 21.99932987 38.71763090 19.98165901 H 22.00406078 41.37154619 19.94752684 H 22.52368762 40.66605512 21.47538732 H 23.37405834 37.12992927 22.16134246 H 25.02544580 37.55137549 22.67267093 H 23.72837154 38.75156824 22.79623335 H 25.18141760 37.46484816 18.28680736 H 25.53352936 43.58337994 21.36658254 H 23.76481004 43.65379916 21.29551273 H 24.55934500 42.61999948 22.49907791 H 24.47340417 41.34435870 17.75922437 H 23.95122795 42.96496141 18.26831666 H 25.67975900 42.54297757 18.25563844 H 26.86448911 36.50613679 21.56199092 H 28.57869061 36.43266507 22.00287465 Si 28.18202630 38.54220050 20.79272234 Si 28.15606764 41.54806477 20.97098094 C 27.00234549 40.04526015 20.70906048 C 29.77333555 39.34327644 21.44741434 C 29.86872667 40.74610116 20.80882056 C 28.52924096 37.93344349 19.03739671 C 27.71018729 37.10322990 21.92033839 C 28.03232177 42.98436899 19.75177300 C 27.97926908 42.16071388 22.75017034 H 29.71193437 39.42322927 22.54485845 H 30.65450319 38.71763090 21.23493797 H 30.64977227 41.37154619 21.26907014 H 30.13014544 40.66605512 19.74120966 H 29.27977471 37.12992926 19.05525452 H 27.62838725 37.55137549 18.54392606 H 28.92546152 38.75156823 18.42036364 H 27.47241546 37.46484816 22.92978962 H 27.12030369 43.58337994 19.85001445 H 28.88902301 43.65379916 19.92108426 H 28.09448806 42.61999948 18.71751907 H 28.18042889 41.34435870 23.45737261 H 28.70260510 42.96496141 22.94828032 H 26.97407405 42.54297756 22.96095854 NAME = C21H24N2O4:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H24N2O4/c1-21(2)19(24)13-18(14-5-9-16(26-3)10-6-14)23(22-25)20(21)15-7-11-17(27-4)12-8-15/h5-12,18,20H,13H2,1-4H3/t18-,20-/m0/s1 # SMILES : COc1ccc(cc1)[C@@H]1CC(=O)C([C@@H](N1N=O)c1ccc(cc1)OC)(C)C # Smarts: Unknown # Reference code: YOVCIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.29397584 28.81853699 29.46924891 H 25.42246594 28.48612094 28.88382446 C 26.97622918 27.54440288 30.03897282 C 28.02316051 27.94003906 31.09122677 C 27.82875155 29.27922618 31.79632053 H 28.53302243 29.96925076 31.30495818 H 28.19006232 29.17889771 32.82739387 C 26.42471219 29.91280920 31.80374904 H 25.82685529 29.47761153 32.62205855 N 24.33630913 29.63503706 30.55062520 C 27.11144280 29.74529943 28.57399032 C 28.50558929 29.80286944 28.52605529 C 27.56312552 26.66017005 28.93251049 H 28.08544230 25.80558045 29.37720359 H 28.27404316 27.19634770 28.29529804 H 26.75586796 26.28046702 28.29125845 C 25.92340478 26.71105324 30.81887393 H 26.37560486 25.76597141 31.14237977 H 25.06784862 26.48907656 30.16633113 H 25.53562502 27.22166991 31.70900315 C 28.44214505 31.64028230 26.95243851 C 27.03939348 31.58936075 26.98063448 H 26.47651640 32.29437351 26.37034881 C 26.39555670 30.65652706 27.77765138 H 25.30476186 30.64277174 27.80407820 C 26.48754699 31.40932395 32.05718193 C 27.00303120 32.29894100 31.10201319 H 27.32737363 31.93248654 30.12830870 C 27.09468806 33.65752145 31.36963702 H 27.48556339 34.35092852 30.62592892 C 26.67606527 34.16353757 32.60932106 C 26.15847851 33.28847028 33.57178902 C 26.06539865 31.92586917 33.28093030 H 25.63307885 31.25443595 34.02421121 O 23.81915245 30.10129953 31.56348886 O 26.80802602 35.51405309 32.77439194 H 25.81323975 33.65189540 34.53707376 C 26.38029570 36.07544303 34.01080415 H 26.56924706 37.15049772 33.93081578 H 26.95200425 35.66837598 34.86027972 H 25.30497479 35.90708282 34.18148234 H 29.11681584 29.11696145 29.11122438 O 28.97559013 27.23027137 31.36231394 C 29.17542431 30.73631544 27.72891178 H 30.26295557 30.74303390 27.72545585 C 30.40688273 32.68765700 26.08699057 H 30.62277988 33.50644636 25.39403005 H 30.85836985 31.75859956 25.70450187 H 30.83527440 32.92344590 27.07399851 O 28.98589873 32.59363557 26.14326681 NAME = C20H26O8(2):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C20H26O8/c1-6-11-10-25-13-9-12(20(11,27-13)16(23)24-5)26-15(22)19-8-7-18(4,14(21)28-19)17(19,2)3/h6,11-13H,1,7-10H2,2-5H3/t11-,12-,13-,18-,19+,20-/m0/s1 # SMILES : C=C[C@H]1CO[C@H]2O[C@@]1([C@H](C2)OC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C)C(=O)OC # Smarts: Unknown # Reference code: YOXXIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.18789665 46.93599034 39.76501066 O 39.75431457 46.70683406 38.01830785 O 39.60727332 48.66167190 42.00576584 O 39.61505213 46.56459486 42.90852470 C 39.39722031 48.51124399 39.54982463 C 37.46134692 49.13276950 40.87379046 H 36.55863103 48.52384148 40.99475614 C 38.72711629 48.26239400 40.94346837 H 38.49519814 47.19940484 41.07058946 C 40.21779191 47.30116600 39.12934098 C 40.52368189 45.56679418 37.57683063 H 41.55313938 45.86914438 37.34947463 H 40.01709151 45.20878104 36.67702330 H 40.53871368 44.79003860 38.35083205 C 40.03746532 47.70041595 42.85519255 C 41.09665221 48.22445940 43.79604591 H 42.00674934 46.27137874 44.15190489 C 40.19663472 47.33524344 46.07810039 H 39.29662122 46.87639964 45.64921980 H 40.96311129 46.55568912 46.14010985 O 38.12597439 50.98401039 39.36375963 C 40.29845541 49.78535903 39.52688338 H 41.09814331 49.65525524 40.26842399 C 39.43734515 50.99529074 39.95401104 H 39.36236280 51.02717301 41.05343143 H 39.90294649 51.92941655 39.61998800 C 37.51153776 49.71847105 39.44674049 H 36.53816730 49.82274014 38.95748102 H 37.45864072 49.90907886 41.64794034 C 40.89960564 49.97493813 38.16233378 H 40.19741306 50.19608750 37.35437223 C 42.20647004 49.88518728 37.90511030 H 42.59965136 50.03875650 36.90033337 C 40.62142885 48.55207504 45.25470103 C 39.49951775 49.59769358 45.29081358 H 39.72195948 50.48590660 44.68764351 H 38.56015284 49.16507675 44.91980648 H 39.32010863 49.92556379 46.32316363 H 39.95499221 47.65012751 47.10234872 O 41.63093726 49.50607662 43.34021498 C 42.31836113 47.30909999 43.99267460 H 42.94593895 47.33879536 43.09491817 C 42.98765300 47.94776361 45.23630453 H 44.00254403 48.31220244 45.03532427 H 43.05561240 47.24570695 46.07739503 O 42.76812455 51.16470307 44.38379485 H 42.92782125 49.65292218 38.69058090 C 42.21386756 50.09632637 44.44174320 C 42.03540846 49.13067656 45.61208359 C 42.26293075 49.74785561 46.97479695 H 42.13004746 49.00225340 47.77012469 H 41.57552642 50.58273556 47.16108335 H 43.28308690 50.14652808 47.04713969 NAME = C21H24O6(4):GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H24O6/c1-12(22)27-19(4)13-5-8-21(17(19)25)14(9-13)16(24)26-11-20(21)10-18(2,3)7-6-15(20)23/h5-8,13-14H,9-11H2,1-4H3/t13-,14-,19+,20+,21-/m0/s1 # SMILES : CC(=O)O[C@]1(C)[C@H]2C=C[C@@]3(C1=O)[C@@H](C2)C(=O)OC[C@]13CC(C)(C)C=CC1=O # Smarts: Unknown # Reference code: YUMBEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.34590826 43.46075748 43.96079030 H 40.85610794 43.11538017 44.88232740 C 41.18285242 40.94515555 43.40831982 H 40.44815870 40.80311940 44.21358094 H 40.95287843 40.22157409 42.61409039 C 39.68757354 42.61230916 42.29358278 H 39.44768801 41.85896288 41.53047617 H 38.93596304 42.53223926 43.09214430 H 39.59771905 43.60653258 41.83707616 H 40.81878383 44.36984235 43.64701794 C 41.01739954 48.42888819 45.23366326 H 40.76918674 48.64317449 44.18778973 H 40.22822453 47.79046990 45.64997319 H 41.05573380 49.36276813 45.80372686 C 43.51029588 42.76928998 45.07465096 H 43.74481702 41.91773615 44.42578232 H 42.83094426 42.41240175 45.86675905 C 43.18357414 43.32820463 41.79072347 H 43.85437982 43.41345945 40.93516242 C 42.09451578 42.54480405 41.74841825 H 41.88831758 41.96681474 40.84152773 H 42.17475079 40.69514870 43.80142104 O 44.76500516 43.09545339 45.69338197 C 42.31486578 46.41355214 44.42938473 C 42.35877217 47.70548902 45.30057789 C 42.78470539 47.29151210 46.73303984 H 42.74269273 48.15519129 47.40268634 C 44.20726569 46.68591736 46.69938575 H 44.94393303 47.44769955 46.41915777 C 44.24384847 45.51262537 45.70231975 H 44.82506111 45.79089241 44.80934417 C 45.00769794 44.32024891 46.24425385 C 42.80415103 43.89019493 44.27972519 C 43.59783071 44.10804734 42.96626505 C 42.80307135 45.15801997 45.17450384 C 41.87990503 45.08997245 46.37900218 H 41.26882747 44.21188752 46.57831810 C 41.86462195 46.18017842 47.15786823 C 43.82494006 49.66313199 45.10563623 C 44.90451868 50.22498572 44.21662927 H 45.14709782 51.24161720 44.53605221 H 45.80184330 49.59515535 44.28773916 H 44.58537096 50.21599978 43.16773521 O 41.91762701 46.42396696 43.28387619 O 43.39392710 48.47179539 44.60044128 O 45.90105669 44.42237388 47.05306454 O 44.59995303 44.81338174 42.90720933 O 43.41036217 50.17669438 46.12336882 H 44.48086709 46.33866485 47.70230522 H 41.25476946 46.25796028 48.05699696 NAME = C19H23N5O10:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C19H23N5O10/c1-6-30-18(29)13-16(28)23-19(20-8(2)21-23)24(22-13)17-15(33-11(5)27)14(32-10(4)26)12(34-17)7-31-9(3)25/h12,14-15,17H,6-7H2,1-5H3/t12-,14-,15-,17-/m1/s1 # SMILES : CCOC(=O)c1nn([C@@H]2O[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)COC(=O)C)c2n(c1=O)nc(n2)C # Smarts: Unknown # Reference code: YUPPEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.41187965 33.22396138 27.16847274 H 30.68664400 32.39784849 28.74466921 H 32.03878458 33.16819666 27.90295341 O 31.10112488 34.47110902 30.12261342 O 30.22399743 35.54872550 28.31665132 O 32.18714230 38.52474399 29.15311189 C 30.99596557 35.67985022 30.89667810 H 30.13800179 36.26925252 30.55488276 C 32.32141764 36.46704565 30.87118599 H 32.11823667 37.51029392 31.14489021 C 30.70255651 34.55317640 28.81252719 C 32.77912352 37.53331953 28.79647903 O 28.43759073 38.88376857 35.70127457 O 30.04773342 40.68031593 34.15078115 O 32.10005298 39.71604581 33.97142521 O 32.24066188 35.08889768 32.81543892 N 28.46003123 36.79263326 34.70299036 N 27.36884791 36.22784733 35.28604413 N 28.39439634 34.72012245 33.89498219 N 30.18422732 36.21383867 33.20093061 N 30.70249356 37.42744422 33.30409544 C 30.14310289 38.33310936 34.06850269 C 28.94671848 38.11646520 34.91511729 C 27.36961606 34.99517018 34.77195008 C 26.33013632 33.99539989 35.12775798 H 25.62041144 34.42799248 35.83925002 H 26.79247617 33.10451201 35.57309942 H 25.78929338 33.66840825 34.22976754 C 29.05205100 35.86256508 33.88239068 C 30.89117402 39.64199605 34.06645721 C 30.66698599 41.99863119 34.17351733 H 31.24016500 42.12799652 33.24485504 H 31.37588808 42.02927700 35.01247633 C 29.55740544 43.01554409 34.31701149 H 29.98693106 44.02560905 34.34751762 H 28.99082976 42.85223764 35.24198431 H 28.86153264 42.96500541 33.47016516 C 30.92308133 35.23209664 32.35994128 H 30.37256435 34.29061891 32.47745038 O 32.96616765 36.42599345 29.59859594 C 33.17853992 35.76142287 31.93099487 H 33.80004189 34.98796509 31.45548147 C 33.38520261 37.29513373 27.44417195 H 33.57554910 38.25317076 26.95311224 H 32.65877308 36.72970697 26.84251621 H 34.30377517 36.70295060 27.51526123 C 34.04949082 36.73956072 32.69946028 H 34.68079879 37.28599552 31.98453849 O 34.88684930 36.07277650 33.66856361 O 36.46747236 35.72968010 32.06692447 H 33.43189580 37.44144353 33.27142473 C 36.08622173 35.61102809 33.21372528 C 36.84612454 34.94111428 34.32808766 H 37.84154552 34.66026720 33.97533635 H 36.30453761 34.04433238 34.65738958 H 36.92402598 35.60911324 35.19464786 NAME = C13H10FN3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H10FN3/c1-9-2-4-10(5-3-9)11-8-17-13(15-11)7-6-12(14)16-17/h2-8H,1H3 # SMILES : Cc1ccc(cc1)c1cn2c(n1)ccc(n2)F # Smarts: Unknown # Reference code: YEMGAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.02115896 25.29625957 25.33120966 H 18.74521629 25.56605437 25.66021447 H 17.76112678 26.87303044 24.99228441 F 14.32614646 28.95834691 36.14782134 N 17.32312811 28.70851617 31.72661455 N 15.54713962 28.20711193 33.02276242 N 14.72162732 28.20077801 34.08733803 C 16.48710449 27.84908014 31.06571092 C 15.37664701 27.52640549 31.85729487 C 15.13618640 28.94990150 35.07427980 C 16.31503304 29.72719987 35.12108029 C 17.13629420 29.70983619 34.01311500 C 16.75879649 28.92785491 32.91063103 C 16.78781934 27.37824630 29.71325236 C 17.95755628 27.81057015 29.06489385 C 18.26002262 27.37351980 27.78115511 C 17.41389779 26.49131916 27.09103367 C 16.24964238 26.06265103 27.74123318 C 15.93890080 26.49562733 29.02770667 H 14.51064974 26.89668438 31.70336874 H 18.62123598 28.49468547 29.59137632 H 19.17517003 27.72312623 27.29950258 H 15.57319395 25.37560630 27.23031892 H 15.02309084 26.13755365 29.49873935 H 16.54087557 30.30814129 36.01141624 H 18.06193720 30.27930872 33.96611304 NAME = C14H14N2O2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H14N2O2/c1-4-7-10-13(17)15(2)11-8-5-6-9-12(11)16(3)14(10)18/h1,5-6,8-10H,7H2,2-3H3 # SMILES : CN1C(=O)C(CC#C)C(=O)N(c2c1cccc2)C # Smarts: Unknown # Reference code: YUQCUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.45075874 35.75513069 33.17142561 N 26.12011415 36.08704381 34.99972888 C 27.31557641 35.73992296 34.38777795 C 28.44466049 35.37108757 35.34877048 C 24.99844007 36.40678791 34.11527316 H 25.40263165 36.89509368 33.22333587 H 24.45575688 35.50740828 33.78783067 H 24.31051203 37.07992250 34.63671839 C 29.61943148 34.71133734 34.61400936 H 30.19383738 35.48869054 34.09093368 N 27.96957092 37.14801536 36.98471322 C 26.78650243 36.46995882 37.35363353 C 26.46117580 36.35127939 38.71492790 H 27.15986602 36.73608233 39.45590297 C 25.27461652 35.75887999 39.12877669 H 25.04928856 35.68410727 40.19176048 C 24.38607836 35.25370515 38.17761366 H 23.45587387 34.77840717 38.48600164 C 24.69785045 35.34824904 36.82689357 H 24.01005364 34.94534904 36.08531230 C 25.88537979 35.95710196 36.38871642 H 28.04364390 34.68309602 36.10878503 C 28.87094224 36.66625215 36.04823259 C 28.36457718 38.34759410 37.72485264 H 28.97735023 38.96412542 37.06017886 H 27.46715363 38.89541952 38.02972644 H 28.96853187 38.10708839 38.61232476 C 30.48877109 33.97871613 35.52248904 C 31.18966579 33.36413183 36.29423720 H 31.82457040 32.82567729 36.96478895 O 29.90894354 37.25527829 35.78276559 NAME = C27H18Cl2N2O2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C27H18Cl2N2O2/c1-16(32)24-25(17-7-3-2-4-8-17)21-14-20(28)11-12-23(21)31-27(24)33-15-19-13-18-9-5-6-10-22(18)30-26(19)29/h2-14H,15H2,1H3 # SMILES : Clc1ccc2c(c1)c(c1ccccc1)c(c(n2)OCc1cc2ccccc2nc1Cl)C(=O)C # Smarts: Unknown # Reference code: YUQTAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 1.85040074 2.94299604 21.60523796 C 2.25782697 1.61025550 21.58622281 C 3.56387357 1.27061651 21.94619122 C 4.46035468 2.27103157 22.32298976 H 0.83300662 3.20752425 21.31607886 H 1.55306170 0.83454552 21.28732999 H 3.88072312 0.22806670 21.93349111 H 5.47972501 2.01325828 22.60925253 Cl 2.07739431 12.69435160 19.43529304 O 3.07868890 8.42815649 20.18277135 O 5.19725573 6.28923787 20.38829285 N 4.46829150 12.65439736 18.38907501 N 1.50372084 8.09752412 21.84031181 C 3.60221044 11.91973847 19.02168479 C 3.78111311 10.55953689 19.41109122 C 4.99557611 9.99097101 19.09046124 C 7.24618765 10.21003389 18.04691965 C 8.16152647 10.99195403 17.37356020 C 7.84837736 12.32864186 17.03307155 C 6.62622238 12.87344129 17.36922467 C 5.66971422 12.09325584 18.06137100 C 5.98170915 10.73950622 18.40434941 C 2.70369850 9.81228502 20.14406459 C 2.46353586 7.63079728 21.08624360 C 2.93099318 6.27786609 21.09358988 C 2.32643373 5.38161715 21.95384916 C 0.67063329 5.04777579 23.80260519 C -0.31186097 5.57699272 24.61379765 C -0.70845771 6.92556341 24.50546302 C -0.09497069 7.73986409 23.57713895 C 0.91978281 7.24019867 22.72826166 C 1.29717820 5.86397443 22.83153230 C 2.74851419 3.95716092 21.97609058 C 4.05820195 3.60692588 22.33589713 C 4.06304983 5.90400222 20.15883383 C 3.69951033 5.10319309 18.93564253 H 5.19681619 8.95681676 19.36987584 H 7.48146450 9.17872350 18.31348913 H 9.13323803 10.58086425 17.10082905 H 6.36482163 13.90069557 17.11878228 H 2.57160615 10.19046821 21.16910809 H 1.72989123 9.91977348 19.64219744 H 0.96881505 4.00782061 23.91604663 H -0.37238430 8.78837277 23.47798511 H 4.76007610 4.38617212 22.63111468 H 4.59879836 4.85675011 18.36237773 H 3.01199390 5.69815035 18.31469277 H 3.16227059 4.18676158 19.21636846 H -1.48775972 7.31103663 25.16033518 H 8.58302670 12.93243036 16.50034348 NAME = C20H32I2Si2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C20H32I2Si2/c1-23(11-7-3-4-8-12-23)19-15-18(22)20(16-17(19)21)24(2)13-9-5-6-10-14-24/h15-16H,3-14H2,1-2H3 # SMILES : Ic1cc(c(cc1[Si]1(C)CCCCCC1)I)[Si]1(C)CCCCCC1 # Smarts: Unknown # Reference code: YURMAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 143, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.42760027 15.61433655 23.89688396 H 17.11934190 16.90565400 22.71365056 H 16.68188936 17.13662575 24.42230678 H 17.86939882 21.17040540 26.49658831 C 18.02126220 20.08488436 24.65640620 H 17.08403376 19.51845832 24.78981819 H 17.72570380 21.01717405 24.14945274 I 22.72303064 18.66078646 19.73092236 Si 23.63818257 15.07116511 19.71691206 C 23.08844358 15.37866950 17.92193549 H 22.22049476 16.05430345 17.95039910 H 23.88297871 15.95660727 17.42187980 C 23.76615978 13.21353548 20.06643259 H 24.10379758 13.11095356 21.11104429 H 22.77051997 12.74194714 20.02400402 C 25.33046821 15.82429041 20.07039679 H 25.63551279 15.62002654 21.10581740 H 25.33768491 16.91004766 19.91855877 H 26.08331492 15.38514818 19.40036890 C 23.90827594 13.19011088 16.76194996 H 23.71206683 12.71388503 15.78891146 H 24.83168626 13.77850437 16.61968530 C 21.74897251 14.93809301 21.85826562 H 22.01759911 13.88317658 21.85064929 C 24.16863641 12.06017360 17.76973741 H 23.23237853 11.49321367 17.91472733 H 24.87427150 11.35309733 17.30512182 C 22.73971940 14.14634860 17.06809992 H 22.33380943 14.50793141 16.11007146 H 21.91855528 13.57803955 17.53574972 C 24.73219863 12.44088919 19.14492497 H 25.02756495 11.50789464 19.65066212 H 25.67007664 13.00563666 19.00878459 C 22.35801145 15.80815953 20.93371207 C 21.95097598 17.14697450 21.01756837 I 20.04062815 13.86804411 24.07824423 Si 19.12409404 17.45683009 24.09117209 C 20.01970015 18.38994906 26.73771576 H 20.42699139 18.03253834 27.69672089 C 19.68241701 17.15409152 25.88440195 H 18.89588182 16.56703762 26.38640357 H 20.55796213 16.48840621 25.85306883 H 17.92316758 18.74274880 27.17840341 C 21.01068172 17.58967865 21.94730941 H 20.74195660 18.64457470 21.95486039 C 20.40183100 16.71964504 22.87200047 C 20.80931299 15.38094367 22.78855314 H 20.83705431 18.96426417 26.27076289 C 18.99117306 19.31346394 23.73796092 H 19.98534128 19.78813076 23.78072241 H 18.65453352 19.41294517 22.69271377 C 18.84317298 19.33751840 27.04067758 H 19.03214791 19.81370112 28.01515111 C 18.57964900 20.46712288 26.03324830 H 19.51353412 21.03870155 25.89115709 NAME = C11H10BrN5OS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H10BrN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-7(12)3-5-8/h2-5,14H,1H3,(H2,13,19)/b15-9- # SMILES : Brc1ccc(cc1)N/N=C\1/C(=NN(C1=O)C(=S)N)C # Smarts: Unknown # Reference code: AZOQOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.91025330 42.42456175 52.98261176 N 37.78406375 44.79417891 53.30850891 C 38.13908865 43.46578309 53.60542759 C 37.06703858 45.31989546 52.21729862 Br 41.48974793 36.37944715 57.66307456 N 38.24939807 45.68244310 54.29313493 N 39.41678607 42.60554040 55.56436454 N 39.27980895 41.40383085 55.06096378 C 38.87300424 43.59118886 54.87108161 C 38.88410848 44.98691766 55.20591412 C 39.80300654 40.27200863 55.68789366 C 40.50966674 40.35220631 56.89639800 H 40.66038772 41.32113935 57.36698865 C 41.00919578 39.19351841 57.47950038 H 41.55829239 39.24777200 58.41750374 C 40.80378671 37.95935550 56.85753713 C 40.10245949 37.87004087 55.65475346 H 39.94766134 36.90480448 55.17728545 C 39.60202407 39.02881415 55.07040157 H 39.05191550 38.97023108 54.13059125 C 39.50165885 45.63265158 56.39428333 H 39.33789997 46.71498060 56.36259152 H 39.07212314 45.23122204 57.32265284 H 40.58176283 45.43337201 56.42843866 H 38.75709698 41.32850192 54.16247124 N 36.94305572 46.66303502 52.29653649 H 37.34392687 47.16352085 53.08458494 H 36.43836461 47.12804161 51.55530434 NAME = C26H27AsO5:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C26H27AsO5/c1-29-26-23(28)22(27(19-13-7-3-8-14-19)20-15-9-4-10-16-20)24-21(31-26)17-30-25(32-24)18-11-5-2-6-12-18/h2-16,21-26,28H,17H2,1H3/t21-,22+,23+,24-,25-,26+/m1/s1 # SMILES : CO[C@H]1O[C@@H]2CO[C@H](O[C@H]2[C@H]([C@@H]1O)[As](c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ZABDUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.08021953 33.51221024 37.02044129 H 30.58300040 33.38774565 36.05267368 H 30.41063794 34.05543429 37.70933697 H 31.30170520 32.52312057 37.44772085 H 31.64072409 37.89133104 33.64417060 H 32.35154688 35.63531408 34.39441106 O 35.92952693 30.79962058 38.00498420 C 34.87033789 31.46334306 38.70281882 C 37.04334997 31.66817177 37.80733723 C 38.13089395 30.90397273 37.09810613 C 38.98448636 30.08146329 37.83945998 C 39.98916288 29.35309365 37.20294732 C 40.15035034 29.44977087 35.81900757 C 39.30080250 30.27283006 35.07754198 C 38.29126618 30.99562554 35.71248711 H 35.19931421 31.77377705 39.71325035 H 34.05514791 30.73724833 38.80636475 H 37.38830343 32.01617498 38.80689437 H 38.85930283 30.00964466 38.92105063 H 40.65054666 28.71390569 37.78791922 H 40.93991947 28.88657846 35.32101738 H 39.42368544 30.36044627 33.99791955 H 37.63307699 31.64206635 35.13741407 H 38.14420430 32.68551364 31.39599862 As 34.91479654 34.24478882 34.89076068 O 33.45028967 33.41218648 38.63012799 O 34.56414623 36.17760375 38.70207218 O 36.69767035 32.80480860 37.03468123 C 35.30678353 34.78125609 36.82155275 C 35.66989922 33.56983886 37.66626982 C 34.44470540 32.68511960 37.90034971 C 32.99964085 34.56945010 37.94023460 C 34.13303811 35.51381937 37.50011187 C 36.75228692 34.13294347 34.16168751 C 36.84933286 33.43754483 32.94909816 C 38.08802316 33.23202574 32.33785298 C 39.25033734 33.71480922 32.94038160 C 39.16420313 34.40880495 34.14835603 C 37.92391488 34.61802694 34.75354084 C 34.46323334 36.07464148 34.27301480 C 35.41747584 37.04978376 33.95985836 C 35.01676285 38.32047353 33.54006694 C 33.65955929 38.62873695 33.42819616 C 32.70248366 37.65922921 33.73339363 C 33.10247177 36.38784239 34.14995899 H 35.14711203 36.90502157 38.43666807 H 36.15111752 35.48577640 36.77295933 H 36.02946105 33.91502665 38.65714948 H 34.04711047 32.35321278 36.92546346 H 32.36196878 35.08499295 38.67814622 H 33.69044233 36.24463700 36.80677730 H 35.94655002 33.03848097 32.48183598 H 40.22122208 33.54508506 32.47493776 H 40.06907108 34.77967314 34.63046298 H 37.89019213 35.13946732 35.70932588 H 36.48068616 36.81766859 34.02879776 H 35.76934474 39.07094071 33.29515877 H 33.34899461 39.62029172 33.09850522 NAME = C22H24ClN3O4:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H24ClN3O4/c1-5-29-21(27)17-12(3)25-13(4)18(22(28)30-6-2)19(17)16-11-24-26-20(16)14-7-9-15(23)10-8-14/h7-11,19,25H,5-6H2,1-4H3,(H,24,26) # SMILES : CCOC(=O)C1=C(C)NC(=C([C@@H]1c1cn[nH]c1c1ccc(cc1)Cl)C(=O)OCC)C # Smarts: Unknown # Reference code: ZANZAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.14491888 12.68687839 21.04147416 H 11.51457248 14.25998929 20.30232768 H 9.88499427 13.93638910 20.94323975 C 10.18813721 17.97376981 21.29581798 H 11.01696409 17.45746034 20.80239050 H 9.87131637 18.81381884 20.66277035 H 9.35801917 17.25805622 21.35449056 H 9.77066907 20.27842742 22.13920120 O 11.95534118 15.72547986 24.60517437 O 11.11962415 15.69949586 22.50121439 O 11.20378277 19.39008703 27.46860141 O 9.93329577 21.18622004 26.90973910 N 10.23703758 19.78683893 22.89231607 C 11.66158255 18.52016926 24.91286481 H 11.59633059 17.83197121 25.76060016 C 10.75791904 19.71517259 25.19298127 C 10.16028469 20.36238439 24.15145028 C 10.57773319 18.46513064 22.66115596 C 11.18708164 17.77250025 23.67107614 C 11.46539140 16.33425475 23.66036560 C 11.38952037 14.27776356 22.46701853 H 10.84065480 13.79151791 23.28608145 H 12.46133203 14.11460729 22.64875048 C 10.57371462 20.19918533 26.56776414 C 11.01852365 19.75600169 28.85722367 H 9.94011838 19.81605317 29.06290564 H 11.43667696 20.76071386 29.01588037 C 11.70757838 18.71233485 29.70801834 H 11.54390203 18.93662449 30.77068875 H 11.31221670 17.70913975 29.50473862 C 9.37573068 21.63931634 24.19900612 H 9.88432807 22.39848147 24.80030500 H 8.39513278 21.48193152 24.66842882 H 9.21436759 22.02883830 23.18347798 Cl 15.08411821 15.74017651 30.75206088 N 15.23927323 19.41714396 25.05376093 N 14.93031941 20.03719455 23.90033923 C 15.20163621 18.54241427 27.88898159 H 15.64864106 19.52935061 27.76380576 C 15.43216817 17.84710353 29.07361952 H 16.06711594 18.26784727 29.85112507 C 14.81824971 16.60940860 29.26538788 C 13.98669621 16.06671859 28.28569924 H 13.51715184 15.09783639 28.44621197 C 13.77366715 16.76239614 27.09884685 H 13.15105791 16.31865471 26.32205988 C 14.37660995 18.01261361 26.87980656 C 14.19394214 18.73852609 25.62140137 C 13.63296420 19.76891485 23.73324547 H 13.11504846 20.17556054 22.86993023 C 13.10607931 18.95635543 24.76712379 H 12.78738205 18.69854820 29.52427522 H 16.20399947 19.40302181 25.36163856 NAME = C30H22BrNO2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C30H22BrNO2/c1-32-17-25(18-12-14-21(31)15-13-18)29(16-20-6-2-3-9-22(20)27(29)33)30(32)24-11-5-8-19-7-4-10-23(26(19)24)28(30)34/h2-15,25H,16-17H2,1H3/t25-,29+,30+/m1/s1 # SMILES : Brc1ccc(cc1)[C@H]1CN([C@]2([C@]31Cc1c(C3=O)cccc1)C(=O)c1c3c2cccc3ccc1)C # Smarts: Unknown # Reference code: ZAPHUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.27751492 45.66925627 26.39408060 C 30.70210651 40.99060999 27.06112632 H 30.61163359 39.93234777 26.81718739 C 30.57673632 41.95226633 26.06171640 H 30.38987552 41.67861443 25.02335335 C 30.72323893 43.29372225 26.41799600 C 30.69314235 44.49287953 25.55615298 C 30.65890356 47.03341024 25.93602593 H 29.99585469 46.77560016 25.09787114 C 31.83204261 47.84466110 25.36019591 H 31.53630765 48.41006446 24.46352249 H 32.21590799 48.57027021 26.10165859 H 27.96762626 47.29858035 26.01550683 Br 27.20113516 49.96394322 30.19178510 C 31.03251829 45.18740368 27.84485755 H 31.77180482 45.53680755 28.57371714 H 30.06341849 45.57503283 28.19542581 C 30.96588024 43.68584136 27.73932158 C 31.08524863 42.72261011 28.73806220 H 31.28069263 43.00764519 29.77244900 C 30.95741494 41.37612623 28.38599329 H 31.05986489 40.60913052 29.15416802 C 29.84231693 47.76360277 26.97244985 C 28.44677699 47.79324860 26.86194035 C 27.65201142 48.44158217 27.80910869 H 26.56853116 48.45749026 27.70734555 C 28.26983496 49.07163083 28.88576168 C 29.65729725 49.06156053 29.02590658 H 30.12752913 49.55619937 29.87386489 C 30.43365426 48.40933997 28.06976258 H 31.51763164 48.38698646 28.19196414 N 32.81969661 46.83902085 25.00120709 C 35.11054198 42.86865091 26.52415097 C 34.95698319 42.10014970 25.34040103 H 35.48624709 41.15264181 25.23346203 C 34.15199544 42.56810449 24.31585071 H 34.06088992 41.97845696 23.40337367 C 33.42351983 43.78406201 24.40934290 H 32.78823853 44.10675086 23.58576319 C 33.51020254 44.52212611 25.57002768 C 34.38065823 44.07836667 26.58570133 C 32.82769314 45.80600719 26.01872186 C 34.10432351 47.34723060 24.55346537 H 34.76268629 46.50959124 24.28941407 H 34.61785654 47.97640823 25.30734930 H 33.95267388 47.95386017 23.65061345 O 33.61760967 47.23598157 27.91100037 C 33.65446245 46.16228505 27.32918831 C 34.50158194 44.99368943 27.65140412 C 35.32597429 44.70343979 28.72345282 H 35.44157754 45.40449181 29.54995944 C 36.02314819 43.47298395 28.71048497 H 36.66803492 43.22217762 29.55285453 C 35.93254753 42.58379212 27.64545762 H 36.51183910 41.65934978 27.66576022 NAME = C22H25N3O2(2):GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C22H25N3O2/c1-4-19-24-18-13-9-8-12-17(18)22-25(19)23-14-21(27-22,20(26-22)15(2)3)16-10-6-5-7-11-16/h5-13,15,20,23H,4,14H2,1-3H3/t20-,21-,22-/m0/s1 # SMILES : CCC1=Nc2ccccc2[C@]23N1NC[C@@](O3)([C@@H](O2)C(C)C)c1ccccc1 # Smarts: Unknown # Reference code: ZAPTEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.17283425 49.34978483 48.01748629 C 45.41287725 49.65471633 47.45232911 H 42.52092775 50.10136304 49.18620171 H 43.73496400 48.36117836 47.88118294 H 45.94596107 48.90531678 46.86722168 C 49.28473041 56.45443874 44.88414731 C 48.32934048 56.21295991 45.89234059 H 49.18850935 57.37219835 44.30497745 N 47.33029379 57.15491723 46.09330345 N 46.57769280 55.88960092 47.93011623 N 45.63633131 55.72364503 48.97005778 O 46.59018284 53.62812424 47.31128771 O 47.99994248 54.33255261 48.94441318 C 46.50543375 56.97124549 47.08329980 C 47.42438409 54.73310696 47.69053231 C 48.44498542 55.02824521 46.64847617 C 49.48430643 54.12408893 46.40963667 C 45.46299865 58.01840271 47.36582368 C 45.89456669 59.00287759 48.46334478 C 44.99130598 54.39875558 48.91348403 C 45.96301435 53.24807596 48.56588170 C 47.23477171 53.22279514 49.46631725 C 47.11154559 53.33773330 50.98921036 C 46.35320107 52.14677748 51.58860474 C 48.50795524 53.46279269 51.61390943 C 45.30360777 51.90090462 48.37112315 C 44.05434372 51.59051821 48.92068633 C 45.97197580 50.91876701 47.62615467 H 46.15611512 55.80889784 49.84725285 H 44.51704705 57.53902449 47.64862064 H 45.31953877 58.55524091 46.42072436 H 45.14484022 59.79591026 48.58376454 H 46.00854630 58.50094473 49.43300847 H 46.85165644 59.47452060 48.20537927 H 44.21345309 54.42430181 48.13696352 H 44.50127037 54.25406789 49.88521052 H 47.77900739 52.28800712 49.23479922 H 46.55451265 54.26026492 51.22954959 H 45.30005757 52.11599371 51.28703476 H 46.80847269 51.19397442 51.28146880 H 46.38621723 52.19269556 52.68526436 H 48.43281703 53.58408928 52.70291920 H 43.50062343 52.33407802 49.49287431 H 46.92702559 51.16211782 47.16233636 C 50.41878161 54.38006163 45.41299815 C 50.31138383 55.55178078 44.64895129 H 51.22856375 53.67524608 45.22767298 H 51.04186776 55.75679959 43.86586175 H 49.55377463 53.22186904 47.01734643 H 49.05599440 54.31938475 51.20556761 H 49.10236652 52.55730073 51.41967322 NAME = C24H26N2O8S2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C24H26N2O8S2/c1-31-19(27)13-15(21(29)33-3)35-25-17(13)23-6-11-5-12(7-23)9-24(8-11,10-23)18-14(20(28)32-2)16(36-26-18)22(30)34-4/h11-12H,5-10H2,1-4H3/t11-,12+,23+,24- # SMILES : COC(=O)c1c(snc1[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)c1nsc(c1C(=O)OC)C(=O)OC)C(=O)OC # Smarts: Unknown # Reference code: ZARCAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.43303314 21.95208265 24.23872463 N 26.87065178 22.25198393 26.97219571 C 28.15817019 21.93389257 26.83124396 C 28.83359249 22.66703534 25.79881110 C 29.60864795 19.85959040 26.96768524 C 30.28083094 22.57209239 25.42774321 C 31.78928880 21.90885316 23.74703810 H 30.43011074 20.35414189 26.43238991 H 28.97925674 19.36855396 26.20950719 H 31.73858699 21.35395076 22.80678800 S 24.78961024 17.54811937 30.54541374 O 28.48805531 17.68732020 33.24954636 O 29.31323406 16.37205883 31.58963287 O 26.49761776 15.40627473 33.39833536 O 24.32555996 15.78262254 32.82707301 N 25.85108579 18.45529478 29.68458255 C 27.08986474 18.33704431 30.16436724 C 27.19742257 17.46966438 31.30264254 C 25.96222006 16.94137409 31.64234511 C 28.76110944 20.89048234 27.75459066 C 27.64050515 20.13250171 28.49995680 C 28.21822805 19.08065358 29.47249514 C 29.07307181 18.07205733 28.65669544 C 30.20067759 18.82227170 27.93407546 C 29.66284208 21.59507274 28.80529163 C 30.25538078 20.54722927 29.75783634 C 29.12825445 19.80726018 30.49440153 C 31.09693333 19.53449101 28.96203909 C 28.44901632 17.09889544 32.03563348 C 29.60997154 17.30434996 34.07279270 C 25.66714699 15.97244351 32.71490754 C 23.92439637 14.82626337 33.82880413 H 26.97448309 19.64489823 27.77608924 H 27.01142997 20.84410698 29.05061532 H 28.42349052 17.56175351 27.92851165 H 29.48648335 17.29925797 29.31850432 H 30.79963345 18.09916494 27.35924059 H 29.05515250 22.32281167 29.36541726 H 30.46262831 22.15805073 28.30582149 H 30.89179343 21.05654776 30.49786040 H 29.57496446 19.09313521 31.19892578 H 28.52510969 20.51146177 31.08802967 H 31.54782569 18.79679362 29.64394214 H 29.50563986 17.88561772 34.99247051 H 30.55656568 17.53833148 33.57003377 H 29.56604376 16.22934567 34.28551128 H 24.24993065 15.15333633 34.82391198 H 24.35718265 13.84127746 33.61493228 H 22.83342705 14.78931452 33.77314559 S 26.42590521 23.42046710 25.91028005 O 29.41518024 24.75252553 23.68895622 O 27.17110246 25.13901452 23.66738796 C 27.97252056 23.55812357 25.17855261 C 28.29876367 24.52241168 24.11082481 C 27.37857952 26.12877822 22.63958028 H 26.38542732 26.52718146 22.41680115 H 27.81960861 25.66837973 21.74695240 H 28.04346840 26.92341467 22.99975272 H 32.15642812 22.92827259 23.57725652 H 32.44493071 21.39975361 24.46432588 H 31.92411750 20.05114538 28.45085211 NAME = C25H34INO5:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C25H34INO5/c1-13(2)15-11-10-14(3)12-18(15)31-23-20-19(22(28)32-23)21(16-8-6-7-9-17(16)26)27-25(20,4)24(29)30-5/h6-9,13-15,18-21,23,27H,10-12H2,1-5H3/t14-,15+,18-,19-,20-,21-,23-,25-/m1/s1 # SMILES : COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1[C@@H](OC2=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1I # Smarts: Unknown # Reference code: ZARJUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.74030510 24.11916801 10.82066180 C 7.26487495 26.27321257 14.42948413 C 7.19270945 25.88078138 12.95137489 C 7.79556671 24.49297065 12.69691923 C 7.98161968 25.87863670 17.44563579 C 7.76531438 24.10788326 11.21680341 H 6.62868219 25.58780527 15.01322149 H 6.84046865 27.27724337 14.57023336 H 7.73745807 26.62457075 12.34316733 H 6.14789200 25.90426644 12.60503114 H 7.18605505 23.75733825 13.25359294 H 7.50576963 28.44241520 16.41556327 H 6.90482669 26.02924156 17.28094710 H 8.19966326 26.18991760 18.47622599 I 15.17662174 21.87374916 20.10243446 C 12.71195207 23.79192039 15.79447449 C 13.49867172 22.77602667 14.93319559 N 13.33381787 21.57062373 15.73810742 C 13.59655525 21.91287384 17.13326408 C 12.98288316 23.36285275 17.24548040 O 10.63772834 23.46066070 16.98308879 C 11.62386234 23.39774070 17.92817374 O 11.38419646 23.35898837 19.10779115 C 11.18050906 23.69081200 15.64727094 C 14.96755569 23.23292316 14.74341561 C 12.91491042 22.53174827 13.53530405 O 12.65087204 21.44232748 13.07251761 O 12.79296187 23.69664436 12.85498586 C 12.34384415 23.57077763 11.49005549 C 13.03981484 20.88707398 18.09597931 C 13.55434421 20.70775030 19.38733068 C 11.39809324 19.15180514 18.58446606 C 11.95087201 20.08972156 17.71696186 H 13.86567819 20.77063872 15.39888820 H 14.67432607 22.01475069 17.35942238 H 13.66684943 24.01224216 17.80093355 H 10.85734977 22.81946997 15.05254397 H 15.02056147 24.16110922 14.16201447 H 15.53986403 22.45902400 14.21392491 H 15.44925741 23.40749191 15.71426663 H 12.21905039 24.59531203 11.13007358 H 11.39331256 23.02736251 11.44155630 H 13.09254923 23.03847227 10.89005393 H 10.54978210 18.54892104 18.26173341 H 11.54887156 20.23092859 16.71378850 H 8.77024504 24.11005466 15.35175006 C 13.01168885 19.77263935 20.26838269 C 11.93008454 18.99099861 19.86290483 H 13.42855199 19.65719968 21.26704998 H 11.50812462 18.26061978 20.55301076 O 10.69410324 24.88220107 15.13970100 C 9.30058131 24.84972385 14.72825721 C 8.70147241 26.23741492 14.98127257 C 9.22276053 24.44160028 13.25768913 C 8.83197401 26.69010801 16.45962825 C 8.55935095 28.19228673 16.60909903 H 13.00097472 24.82696612 15.58373546 H 9.30689475 26.94404950 14.38273930 H 9.63827012 23.42912239 13.13256319 H 9.87120456 25.12397931 12.68264607 H 9.88684546 26.52287314 16.72605232 H 8.78789685 28.52809707 17.62995695 H 9.17624690 28.78377934 15.91714113 H 8.17492468 23.10058486 11.05481706 H 8.36129257 24.81141896 10.61557292 NAME = C7H14F3NO2S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C7H14F3NO2S/c1-6(2,3)14(13)11-5(4-12)7(8,9)10/h5,11-12H,4H2,1-3H3/t5-,14-/m0/s1 # SMILES : OC[C@@H](C(F)(F)F)N[S@@](=O)C(C)(C)C # Smarts: Unknown # Reference code: YEQBOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.83976341 17.81533902 17.62007526 H 7.23175188 18.73917657 17.61118127 H 7.73969807 17.33337620 16.64028933 H 7.64587934 17.25221876 19.45173258 H 8.95902226 16.71868144 21.86120003 F 9.61904118 18.68555367 15.57858012 F 9.30169292 20.37335095 16.94325318 F 11.20869069 19.30547057 16.94217136 C 9.31650884 18.17379732 17.89143562 H 9.91337988 17.25081008 17.82949412 C 9.87577324 19.13754028 16.83497075 S 10.77790237 18.17661050 20.19006710 O 11.95841894 19.06420177 20.01124150 N 9.43462239 18.69463469 19.25203299 H 9.24957835 19.69873764 19.32195988 C 10.04726688 18.61658394 21.88533632 C 8.78993370 17.77726263 22.10689144 H 8.49527991 17.82528278 23.16547307 H 7.94468740 18.14428327 21.51119606 C 9.78772880 20.11906593 21.96696328 H 9.58459415 20.40158209 23.01009336 H 8.91180923 20.42403768 21.37744973 H 10.66433823 20.68769152 21.62840376 C 11.16516482 18.20035660 22.85067603 H 12.08414690 18.76926414 22.66498013 H 11.39792869 17.12954025 22.76191120 H 10.84371918 18.38909323 23.88469775 NAME = C10H9F3N2O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H9F3N2O2/c11-10(12,13)9(17)4-8(16)15-7-3-5(14)1-2-6(7)9/h1-3,17H,4,14H2,(H,15,16)/t9-/m1/s1 # SMILES : O=C1Nc2cc(N)ccc2[C@@](C1)(O)C(F)(F)F # Smarts: Unknown # Reference code: AZOZEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.56557443 19.62678195 23.09883018 C 17.59426114 20.00330764 24.26146528 C 16.38875733 19.96573175 25.18446203 H 16.40242698 18.97547859 25.66837908 H 15.48124783 20.00772732 24.57386351 H 15.76077489 19.99033737 27.86679749 C 15.84049100 22.37211790 25.75876164 C 16.35389206 21.01086405 26.31777343 C 17.73113554 21.17808922 26.92991405 C 17.90891122 21.65799280 28.23183248 H 17.02721469 21.90519901 28.82253941 C 19.16988853 21.84738879 28.77999004 H 19.27202067 22.21958974 29.79949044 C 20.31878092 21.56745454 28.01635526 C 20.15649115 21.08600861 26.70868559 H 21.03441862 20.84554850 26.10603148 C 18.88274816 20.89256348 26.17040686 F 15.78681651 23.32835901 26.71119777 F 16.66349188 22.82140428 24.77346721 N 21.58461481 21.70226967 28.56536554 N 18.76135240 20.42708580 24.85804461 O 15.36169353 20.65764634 27.28505651 H 19.58955004 20.38223906 24.27110295 H 22.35678521 21.79799437 27.91648343 H 21.66287798 22.31235717 29.37043482 NAME = C25H44:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C25H44/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h21-24H,1-20H2 # SMILES : C1CCC(CC1)C(C1CCCCC1)(C1CCCCC1)C1CCCCC1 # Smarts: Unknown # Reference code: ZASZIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.32309030 23.41894871 28.35446259 H 24.81848249 23.71115876 25.94714982 C 25.86799939 24.19688749 27.79160602 C 25.05355565 24.59598349 26.55790491 C 23.77076944 25.33072486 26.95703343 C 24.05996153 26.50878406 27.89657905 H 25.66499517 25.25880961 25.92148754 H 23.23954440 25.68601145 26.06089803 H 23.08712618 24.62702191 27.46325529 H 23.11607295 27.01573510 28.13549644 H 24.67713627 27.24444648 27.35832460 H 27.28999101 30.51115109 27.99139235 C 24.82410272 27.03711888 30.40029330 C 23.31671288 27.39659948 30.73729997 C 23.07172988 28.39412518 31.89082576 C 21.64129234 28.94749403 31.84713988 C 20.59804433 27.82852004 31.91395619 C 20.86489514 26.75944167 30.85058984 C 22.30755624 26.23859628 30.91090334 C 25.60936143 26.30837706 31.56972132 C 25.91706094 27.10806721 32.85640815 C 25.09241063 24.91984716 32.00614775 C 24.79613177 26.03690380 29.16958456 C 26.12706647 25.39272978 28.71831726 C 25.57457235 28.40693569 30.12412899 C 27.08067510 28.32949141 29.79108602 C 27.75013759 29.70200310 29.94046493 C 27.08778383 30.75578306 29.04848176 C 25.57332829 30.79573453 29.27150320 C 24.93634705 29.40610141 29.13185256 H 22.96317595 27.92357081 29.83753833 H 23.22540778 27.89240126 32.85848946 H 23.78037838 29.23197530 31.86348379 H 21.48877390 29.66132456 32.67095426 H 21.50617313 29.51999111 30.91287810 H 20.63580377 27.36035416 32.91275078 H 19.58300934 28.23904793 31.80282959 H 20.15912330 25.92270243 30.96550522 H 20.67965961 27.18478046 29.84874972 H 22.43494780 25.46570050 30.14239030 H 22.46256977 25.73879017 31.87875287 H 26.60228782 26.10938294 31.13755125 H 25.00610932 27.22065311 33.46304694 H 25.76282944 23.18574241 33.13028667 H 24.18171797 25.03353845 32.61396148 H 24.81131602 24.29982564 31.14507347 H 24.19969626 25.18596508 29.53341923 H 26.74470700 26.12797467 28.18137773 H 26.72721364 25.05279520 29.57177661 H 25.53294401 28.93104548 31.09149625 H 27.21761830 27.98224871 28.75545982 H 27.53083199 31.74727870 29.22687328 H 25.36208624 31.18637651 30.28230017 H 25.10214398 31.49651905 28.56558435 H 25.07303286 29.05734356 28.09741500 H 23.85356285 29.49879032 29.28384997 C 26.98485787 26.39622496 33.69860912 C 26.56151202 24.97343779 34.07470110 C 26.14617001 24.17463718 32.83600920 H 26.26493885 28.12465393 32.63338047 H 27.92709237 26.35852073 33.12443211 H 27.19951134 26.98249890 34.60506525 H 27.37181313 24.45881073 34.61297241 H 25.70834577 25.02423650 34.77306612 H 27.03300220 23.98748211 32.20564895 H 27.60313222 27.60538745 30.42960825 H 27.68459271 30.02043302 30.99551180 H 28.82313013 29.62458214 29.70778726 NAME = C30H27NO:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C30H27NO/c32-29(25-15-6-2-7-16-25)22-28(23-12-4-1-5-13-23)30-27-19-11-10-14-24(27)20-21-31(30)26-17-8-3-9-18-26/h1-19,28,30H,20-22H2/t28-,30-/m0/s1 # SMILES : O=C(c1ccccc1)C[C@H]([C@H]1N(CCc2c1cccc2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ZATBAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.70051737 58.22425866 58.75876538 C 44.98234917 58.18958847 57.28648961 C 43.65494604 59.01713933 53.69629993 C 47.77748322 58.63265966 52.73760529 C 48.44284545 57.93120031 53.88691791 C 47.88788954 58.22026534 51.40809649 H 43.50053848 56.45140998 58.63081887 H 45.81353394 58.31403448 54.84239735 H 41.91892840 58.79883069 52.43902823 H 44.03056528 58.01621074 53.48307954 H 47.71329308 57.31905453 54.44278381 H 49.22027122 57.24228158 53.53094103 H 48.47330862 57.33117091 51.16700756 C 44.13467632 58.17948813 61.50421707 C 43.60789127 57.19317457 60.66461252 C 43.89354984 57.21293584 59.30352373 H 43.91378272 58.16304321 62.57162826 H 42.97408380 56.40785563 61.07661062 N 48.16125505 60.01086869 55.22417698 C 45.71289776 59.37577946 56.67272093 C 45.69672776 59.36425971 55.14377803 C 44.38190219 59.84129170 54.56291475 C 43.88337170 61.12427254 54.83299667 C 42.69864556 61.57180424 54.24880798 C 41.98698037 60.73963988 53.38255359 C 42.46871345 59.45853493 53.11052284 C 46.89489581 60.17150628 54.50304464 C 47.03928036 59.78404553 53.04797226 C 49.08630693 58.95218977 54.82542396 C 46.41833588 60.50754939 52.02746728 C 46.52225820 60.08457055 50.70204448 C 47.25639054 58.93885523 50.39167894 C 48.61929817 60.99807383 56.08944773 C 48.28003453 63.03313607 57.40491512 C 47.80040447 62.06976462 56.52261190 H 45.30405987 60.30920875 57.08233647 H 46.75747677 59.32956724 57.02658467 H 44.42234910 61.79140412 55.50892317 H 42.32950761 62.57315258 54.47173750 H 41.06060445 61.08758989 52.92572321 H 46.63889975 61.23681084 54.53051436 H 45.83831855 61.39760411 52.27387938 H 46.03153773 60.65166473 49.91135535 H 47.34380591 58.60868809 49.35660193 H 47.61334434 63.84078066 57.70945480 H 46.77213730 62.15751312 56.18226156 C 45.22233919 59.21269265 59.60864714 C 44.94467023 59.18562881 60.97472909 H 45.85981880 60.00239905 59.21233605 H 45.36173427 59.95222328 61.62755214 H 49.45926147 58.43871016 55.72643140 C 49.93887146 60.95525995 56.60244129 C 50.40003157 61.92526796 57.48915473 C 49.58252240 62.97642431 57.90299592 H 49.96488040 59.39140505 54.31553774 H 50.61961540 60.16272873 56.30448201 H 51.42442329 61.85302785 57.85622997 H 49.94962993 63.73206220 58.59564432 NAME = C6H18B3I2N3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C6H18B3I2N3/c1-12(2)7(8(10)13(3)4)9(11)14(5)6/h1-6H3 # SMILES : IB(B(B(N(C)C)I)N(C)C)N(C)C # Smarts: Unknown # Reference code: ZATCOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 179, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.99415268 28.66422368 28.15424916 I 28.43328486 28.63091908 30.35536044 I 32.35932334 28.63094883 34.45931936 C 31.59703073 28.10854590 29.01877695 C 29.19559664 28.10855294 35.79595629 H 30.20074010 27.75042617 36.03607493 H 28.79847692 28.66423929 36.66047982 H 32.25327299 27.24124830 29.19375111 H 28.53936211 27.24124541 35.62100200 H 33.56019058 28.61986081 30.82028822 H 27.23241112 28.61981611 33.99445621 N 31.56139212 28.96088615 30.20012918 N 29.23121173 28.96087589 34.61459103 N 30.39630376 31.60977696 32.40735839 C 32.88868506 29.45522442 30.56742191 C 27.90390908 29.45519181 34.24730309 C 30.30348016 32.42167183 33.61478018 C 30.48915467 32.42167715 31.19994229 B 30.44864355 29.31620114 30.96669919 B 30.34394484 29.31620040 33.84800463 B 30.39629664 30.20250509 32.40735299 H 32.81821046 30.11483893 31.43738465 H 27.97436882 30.11479369 33.37732936 H 33.33386307 30.01346780 29.72768465 H 27.45873045 30.01344371 35.08703446 H 31.18094191 33.08175454 33.71484405 H 29.61172177 33.08179953 31.09988860 H 29.40579204 33.06254087 33.59200777 H 31.38687166 33.06250624 31.22271321 H 30.25269214 31.77454561 34.49653453 H 30.53990940 31.77455370 30.31818401 NAME = C18H28B3N3S2:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C18H28B3N3S2/c1-22(2)19(20(23(3)4)25-17-13-9-7-10-14-17)21(24(5)6)26-18-15-11-8-12-16-18/h7-16H,1-6H3 # SMILES : CN(B(B(N(C)C)Sc1ccccc1)B(N(C)C)Sc1ccccc1)C # Smarts: Unknown # Reference code: ZATCUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.96709326 36.76978325 30.35700710 C 24.80256834 36.51418413 29.28864952 C 25.74105566 36.09794896 30.23255943 H 29.49611975 34.34123031 32.53296981 H 23.85413575 35.98251755 29.20456240 H 25.53470037 35.23596546 30.86501947 N 28.04254482 34.97225943 33.92328854 N 24.81047254 36.34147956 33.87361671 B 27.39796724 35.90438683 33.07810643 B 26.07552523 36.88122939 33.56124418 C 29.26282159 34.24510822 33.59905252 C 27.56657240 34.65911624 35.26431400 C 24.46061213 34.93395066 33.72193349 C 26.75145525 36.98949463 37.98381780 C 27.99596865 36.56388662 38.45316807 C 29.15091979 36.91658921 37.75097351 H 29.14315365 33.17528121 33.83551958 H 30.11799971 34.62416394 34.18295733 H 26.69805587 35.27251270 35.51388196 H 28.34542990 34.85339575 36.01618004 H 27.28779216 33.59314417 35.33401691 H 23.36724764 36.74033292 35.37039518 H 25.31628030 34.37663545 33.32831783 H 23.61130470 34.81535970 33.02787470 H 24.16241037 34.49051439 34.68732766 H 25.84344127 36.72803956 38.52825420 H 28.06580009 35.96623208 39.36159994 H 30.12828708 36.58956975 38.10702383 C 26.18726684 40.92797610 32.71144734 C 24.78064620 39.18723017 31.80969761 C 27.23908845 37.85280044 29.50782974 C 26.30424718 38.25209095 28.55283594 C 25.08001287 37.58869782 28.44091383 H 26.73694106 41.15040201 31.78174417 H 24.57530951 38.11462492 31.82424523 H 25.09017854 39.45869694 30.78979122 H 23.85034310 39.73611161 32.03801872 H 28.18889054 38.37816469 29.60401142 H 26.53222931 39.09296456 27.89715136 H 24.35028689 37.90348255 27.69544417 S 27.77093853 39.20699374 34.71954236 N 25.81691463 39.52037505 32.77827749 B 26.40120864 38.56188293 33.63773174 C 23.69131790 37.12248852 34.38753348 C 27.81648253 38.11474265 36.11529111 C 26.65961823 37.76857010 36.83073357 C 29.06406837 37.67941899 36.58651331 H 23.98667028 38.17045046 34.49815450 H 22.82238301 37.06872088 33.70957586 H 26.81745796 41.20085863 33.56502529 H 25.28484273 41.56055205 32.72696999 H 25.69012666 38.12907416 36.49050580 H 29.96368106 37.94407422 36.03150894 NAME = C12H15BrFNO2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H15BrFNO2S/c1-9-2-4-10(5-3-9)18(16,17)15-7-6-11(14)12(15)8-13/h2-5,11-12H,6-8H2,1H3/t11-,12-/m1/s1 # SMILES : BrC[C@@H]1[C@H](F)CCN1S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: ZECLIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.33569963 41.96988524 39.21314907 C 35.74340189 40.54694050 39.25320952 C 36.58230268 39.76734683 38.25154221 C 37.98510287 40.32888985 38.48735477 C 36.29022554 42.73481970 40.52776838 Br 34.43697901 43.22603355 40.97406322 F 35.92532077 39.98005900 40.53221341 C 37.51538830 42.77448393 36.22800077 C 36.36205781 43.54189530 36.03475940 C 35.60625440 43.36218781 34.87815216 C 35.98216461 42.43101750 33.89984850 C 37.15199210 41.68468574 34.10911351 C 37.91908163 41.84965425 35.25901203 C 35.17845912 42.26781787 32.63875111 H 35.77712069 42.53744042 38.45010880 H 34.66410184 40.54260339 39.05860465 H 36.50084193 38.68617451 38.41181735 H 36.24067682 39.99895361 37.23165980 H 36.66284654 42.13792578 41.36318685 H 36.83799859 43.67477303 40.43998362 H 37.47317677 40.96737001 33.35236282 H 38.83984705 41.28574976 35.39911338 H 35.23824607 41.24281749 32.25173860 H 35.55448723 42.93639945 31.84939808 H 34.12175945 42.51513004 32.79901097 O 38.10772102 44.19491079 38.34383646 H 36.07956449 44.28838634 36.77541335 H 34.70883509 43.96447446 34.72982089 S 38.42132320 42.90741458 37.75918280 O 39.78205069 42.48019889 37.51790188 H 38.46400146 39.86238122 39.35964595 H 38.66524979 40.21721438 37.63730611 NAME = C24H26N2O3:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C24H26N2O3/c1-15(2)14-21(26-22(27)18-9-5-6-10-19(18)23(26)28)24(29)25-16(3)12-13-17-8-4-7-11-20(17)25/h4-11,15-16,21H,12-14H2,1-3H3/t16-,21-/m0/s1 # SMILES : CC(C[C@H](N1C(=O)c2c(C1=O)cccc2)C(=O)N1[C@@H](C)CCc2c1cccc2)C # Smarts: Unknown # Reference code: ZERBIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.99069374 50.74853267 44.24277525 C 43.61418962 50.54697954 43.77905835 H 42.75887152 50.72847632 43.12925235 C 45.86781647 50.08774003 45.45618239 C 44.58973033 49.64977172 45.82591883 H 44.45343137 49.12268120 46.77004315 C 43.48056959 49.87614886 45.00108952 H 42.49936430 49.52241990 45.31693893 O 44.71245184 52.06613364 41.23720244 C 45.35292705 51.69464134 42.20699042 H 46.14850522 52.87061996 38.66985693 H 45.82933809 55.12074353 37.66672052 O 48.31694547 50.23021480 40.89186533 O 48.34191576 51.35208622 44.00573164 C 48.14371925 51.35883928 40.44497318 C 47.20151987 51.32674741 43.58668180 C 50.56708022 51.57176264 37.69848311 H 51.51092325 51.01027629 37.73071189 H 50.27154299 51.64054749 36.64020324 C 49.49886947 50.78593124 38.48896019 H 49.98074839 50.23160249 39.30525880 C 48.73247193 49.79727345 37.61087640 H 48.04275878 49.19685056 38.21560566 H 49.43100300 49.11578731 37.10532289 H 48.15807796 50.32915253 36.83906363 H 46.73769123 49.91681827 46.08933844 N 48.56641652 51.71782904 39.17957080 N 46.73565230 51.88915883 42.37744483 C 48.30454676 52.97010135 38.56113040 C 47.52310151 52.47951525 41.30928361 H 46.78846540 53.02387169 40.70725084 C 49.42381134 53.69438380 38.11160905 C 47.01090889 53.46551491 38.36872342 C 48.59689296 53.46934764 41.79418692 H 49.33762252 52.93231977 42.39946979 H 49.11438476 53.84763128 40.89929341 C 49.22864235 54.94234951 37.52013983 H 50.09264811 55.50796119 37.16748603 C 48.04628330 54.67149187 42.57875118 H 47.51610919 54.28718241 43.46665035 C 46.83633586 54.72631074 37.79869645 C 47.94244133 55.46971270 37.38285657 H 47.80228643 56.45190165 36.93231943 C 50.74787906 52.99862991 38.24013619 H 51.06182822 52.95693694 39.29763311 H 51.53086900 53.53749488 37.69102913 C 49.21264314 55.53382830 43.07428103 H 49.90871867 54.94758964 43.68982598 H 48.85418963 56.37705616 43.68057560 H 49.78061749 55.95100634 42.22842997 C 47.05667497 55.50080826 41.75076007 H 46.15725397 54.93133601 41.47915111 H 47.52121528 55.85086226 40.81601476 H 46.72360327 56.38474642 42.31181027 NAME = C23H31N3O3:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C23H31N3O3/c1-14(2)20(28)26-21(19(27)24-18(25-26)15-9-7-6-8-10-15)29-17-13-16-11-12-23(17,5)22(16,3)4/h6-10,14,16-17,21H,11-13H2,1-5H3,(H,24,25,27)/t16-,17-,21-,23+/m0/s1 # SMILES : CC(C(=O)N1N=C(NC(=O)[C@@H]1O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)c1ccccc1)C # Smarts: Unknown # Reference code: ZERCUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.04448905 39.03511187 39.67798016 H 14.46518365 38.03034819 39.81019093 C 12.52819918 39.01246332 39.83238030 C 15.43614366 38.88077903 37.61695763 C 16.33443961 38.35606975 35.34041398 H 15.63510585 37.51910192 35.21627306 H 17.26155974 37.95333311 35.76660718 H 16.55707931 38.76653057 34.34641331 O 11.89867307 38.18851580 40.47129099 H 16.21903747 38.82303927 40.81644147 H 15.08592905 38.65579457 43.41812743 H 17.73065848 38.74624268 42.41884769 N 13.77854473 40.59758406 37.80156588 N 11.93902948 40.08446204 39.18471866 N 14.35317334 39.45371814 38.30302899 C 12.60939675 40.89957610 38.27601028 C 11.93911730 42.12844580 37.81827654 C 10.95325142 42.75393316 38.59786899 H 10.69160247 42.35721430 39.57941991 C 12.29354672 42.69737121 36.58345372 H 13.06238307 42.21251717 35.98435340 C 10.33056431 43.91822489 38.14843754 H 9.57332153 44.39746065 38.76830179 C 10.68360057 44.47231389 36.91841389 H 10.19521394 45.38083373 36.56713902 C 16.77063526 40.87185708 40.16857536 H 17.48454584 40.36505365 39.50733295 H 16.11960036 41.49024143 39.53878755 C 11.66981401 43.85805262 36.13990108 H 11.94972650 44.28619931 35.17757022 C 15.74698128 39.44952648 36.23596071 H 14.80866475 39.82001278 35.80163139 C 16.70487627 40.64697768 36.38203681 H 16.25426263 41.45101273 36.97618859 H 16.95078305 41.05011346 35.39041774 H 17.64249832 40.33828356 36.86393217 H 10.93730784 40.19977050 39.31327904 O 14.49724299 39.94379780 40.65054491 C 15.90603321 39.86567921 40.97838563 C 15.11784034 39.75501327 43.43450338 H 14.10892274 40.11110539 43.19373679 H 15.35972458 40.06243605 44.46147793 C 16.15002569 40.28070181 42.45318465 C 17.46952786 41.70296455 41.26271066 H 17.88478732 42.65225691 40.89817727 C 16.36115285 41.83957871 42.34936279 C 17.59974520 39.79091833 42.73299184 C 15.13163762 42.63765972 41.88748860 H 14.67539221 42.25625829 40.96967021 H 15.41087363 43.68857433 41.72175403 H 14.35367198 42.62725423 42.66407606 C 16.84991678 42.48964077 43.65272880 H 16.04360897 42.50925787 44.39936288 H 17.14271374 43.53295072 43.46605728 H 17.81090813 39.82267605 43.80997885 C 18.50204952 40.77650657 41.93653230 H 19.17910797 41.33169621 42.59837452 H 19.12924781 40.26682395 41.19328977 H 17.70781643 41.98399479 44.10964796 NAME = C26H26N2O3:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C26H26N2O3/c1-30-16-11-21-24(22(12-16)31-2)25-23(19-9-5-6-10-20(19)27-25)26-18-8-4-3-7-17(18)15(14-29)13-28(21)26/h3-12,15,23,25-27,29H,13-14H2,1-2H3/t15-,23+,25-,26+/m0/s1 # SMILES : COc1cc(OC)c2c(c1)N1C[C@@H](CO)c3c([C@@H]1[C@H]1[C@@H]2Nc2c1cccc2)cccc3 # Smarts: Unknown # Reference code: ZESKUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.20737773 45.18736590 35.83302893 C 38.30227429 45.94896202 34.65234047 N 37.86445024 42.88505410 34.93607480 H 38.26603719 43.21708620 34.06493556 C 37.33892616 43.94244884 35.83475859 H 36.32722741 44.21074015 35.50038137 C 38.58529475 41.96736233 35.69092089 C 39.47109143 40.98495589 35.23983717 C 37.52659749 46.23704428 32.40057123 H 36.82401004 45.72386404 31.73615101 N 38.88770305 44.84897148 38.11804711 H 39.36364131 46.02322171 39.83528023 C 38.51065844 43.44804765 40.59550716 C 37.42368414 43.63946010 39.72721945 C 37.57946398 44.24350726 38.34953285 H 36.80594585 45.03609291 38.25390940 C 38.28979118 42.81881636 41.82995616 H 39.13795573 42.63767183 42.48865451 C 37.01609162 42.40349453 42.20913230 H 36.86918593 41.91211070 43.17090555 C 35.93206558 42.62322646 41.35750836 H 34.92818447 42.31482369 41.64872408 C 36.14191102 43.24017507 40.12879931 H 35.29433648 43.41462255 39.46352684 C 39.00062580 45.56804438 36.93450617 C 37.29004499 43.23073226 37.21930848 H 36.27372491 42.83535307 37.37836812 C 38.26476502 42.08144518 37.05629836 C 38.78613794 41.17625061 37.97134132 H 38.51537341 41.23006537 39.02490942 C 39.15535471 47.04312473 34.53420122 H 39.23920165 47.63288924 33.62635170 H 38.52761381 46.24041721 31.94079306 H 37.19352787 47.27562413 32.55208004 H 39.72852855 40.90449553 34.18328916 C 40.01327409 40.10106279 36.17734662 H 40.70909297 39.33128837 35.84194333 O 41.37623008 43.08399107 41.86400263 H 41.97653592 43.32719661 42.58451822 C 39.73207897 45.15171337 39.25067874 H 40.72645469 45.41226323 38.86701241 C 39.87978066 43.93500810 40.17006035 H 40.37653244 43.14178023 39.58437073 C 39.67282673 40.18332268 37.52951151 H 40.09491202 39.47715825 38.24337269 C 40.82194518 44.28965441 41.32137193 H 41.63027098 44.93597532 40.93300071 H 40.27817122 44.85924770 42.09722722 O 40.75169684 48.48078288 35.44820056 C 39.94281222 47.39140027 35.63868266 C 41.59497247 48.87834097 36.52164782 H 42.16618484 49.73517209 36.15023055 C 39.87013139 46.67817684 36.83218440 H 40.44519801 46.99984460 37.69276095 H 42.29134824 48.07418261 36.80948662 H 41.01191088 49.18764310 37.40437335 NAME = C30H26N4O5:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C30H26N4O5/c1-17(2)26(33-28(35)22-8-3-4-9-23(22)29(33)36)30(37)32-16-15-21-20-7-5-6-10-24(20)31-25(21)27(32)18-11-13-19(14-12-18)34(38)39/h3-14,17,26-27,31H,15-16H2,1-2H3/t26-,27+/m0/s1 # SMILES : CC([C@@H](C(=O)N1CCc2c([C@H]1c1ccc(cc1)N(=O)=O)[nH]c1c2cccc1)N1C(=O)c2c(C1=O)cccc2)C # Smarts: Unknown # Reference code: ZEZTIH10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.24631948 17.52991361 23.16787396 C 12.63149485 17.20880963 24.39412548 H 11.62247036 16.79770167 24.39503369 H 14.99938276 18.30233421 22.17005909 C 17.80590274 19.17973496 26.83932447 C 18.92443264 19.34987033 24.62217303 C 17.63399051 19.26352850 23.79371548 C 16.52344707 18.77007786 24.66293117 C 15.22148382 18.26659877 24.32993182 C 14.53256464 18.05624568 23.12433942 C 13.28796512 17.40602023 25.60592118 C 14.57942976 17.93433091 25.55956518 N 15.46131866 18.23598648 26.57944849 C 16.62572971 18.74196061 26.03398153 C 18.55837804 18.04023841 27.52554933 C 18.46978230 16.72158649 27.06056319 C 19.19788010 15.70247748 27.66955970 C 20.01105187 16.01862460 28.75429543 C 20.11385367 17.32033317 29.24374004 C 19.38363936 18.32815286 28.62419423 N 20.78513787 14.94011693 29.40941553 O 20.66980797 13.79870752 28.95709227 O 21.49808781 15.24994969 30.36635553 H 19.31951503 18.33298485 24.78101965 H 17.80539169 18.58609145 22.94285178 H 12.80886868 17.15684415 26.55298874 H 15.28509649 18.10754051 27.56683566 H 17.81897756 16.49060228 26.21696142 H 19.14458783 14.67324878 27.32256709 H 20.75764714 17.52128836 30.09682464 H 19.45343443 19.35583586 28.98023269 C 15.92397621 23.93822347 21.29718004 C 16.89333957 23.49245821 20.39008287 C 18.09693298 22.93090481 20.83521835 C 18.28864253 22.83872507 22.20644728 O 20.45754963 21.76485630 22.57404003 H 14.99668513 24.36744575 20.91869993 H 16.70524178 23.58360942 19.32065944 H 18.85606144 22.57778557 20.13835880 N 18.69386728 19.94480127 25.94021083 C 19.21174954 21.12017145 26.42715251 C 19.97431672 22.02813821 25.42496772 C 20.65946888 23.21529433 26.14294757 C 21.86548932 22.70061136 26.93903004 C 21.08975957 24.30746428 25.15771979 N 19.08672596 22.43288876 24.33736551 O 19.07205012 21.44976250 27.60243083 C 17.82023076 23.03897585 24.49534608 C 17.32275685 23.28566366 23.11140019 C 16.12651676 23.83954688 22.67982710 C 19.43075811 22.28176508 22.98049866 O 17.28429345 23.28466593 25.55726551 H 17.50143998 19.89861080 27.61497386 H 19.70346337 19.90459529 24.09367621 H 17.38140751 20.24372052 23.35840233 H 20.76040441 21.43895367 24.92507589 H 19.92754732 23.63208750 26.84918620 H 22.62989413 22.28053212 26.26711035 H 21.57518608 21.93078434 27.66332562 H 22.33219735 23.52259239 27.49758081 H 21.76779656 23.91538468 24.38524666 H 20.23558337 24.77737384 24.65307756 H 21.62405922 25.10140778 25.69579934 H 15.37785545 24.17942567 23.39432616 NAME = C28H33NO3Si:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C28H33NO3Si/c1-28(2,3)33(23-15-9-5-10-16-23,24-17-11-6-12-18-24)31-21-26-25(19-27(30)32-26)29-20-22-13-7-4-8-14-22/h4-18,25-26,29H,19-21H2,1-3H3/t25-,26+/m0/s1 # SMILES : O=C1O[C@@H]([C@H](C1)NCc1ccccc1)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ZICFUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.31311220 60.24526171 58.85464026 H 58.59576453 67.04275123 55.96488144 H 58.09736415 65.24653434 57.61950968 C 60.74010809 61.52584198 52.86880208 H 61.82514584 61.55766922 52.69223997 H 60.28968048 60.94039323 52.05022572 O 59.27191475 61.02522674 59.44433473 O 60.84440881 61.02316442 57.00900199 N 60.50019652 58.06321199 60.04173012 C 58.94366307 58.95375156 58.36021413 C 60.37619765 58.95899326 58.88791393 C 60.58908191 60.43796248 59.30774180 C 61.39925840 61.23366915 58.29867440 C 63.83655465 60.75899199 55.65515595 C 65.22644064 60.74052127 55.53916515 C 60.39409284 60.88690305 54.22641960 C 58.86768438 60.92350743 54.44064749 C 60.87892487 59.42530766 54.24080928 C 61.86351945 57.88232639 60.56312117 C 62.95444850 57.66987459 59.52687095 C 63.98744897 58.60263891 59.38649696 C 64.96675406 58.45162267 58.40307277 C 64.92072825 57.35911686 57.53770026 C 63.89662984 56.41697095 57.66829012 C 62.92517365 56.57198218 58.65589813 H 60.10380595 57.15655340 59.79589243 H 58.35038048 58.10331502 58.71955559 H 58.90607624 58.95283091 57.26364214 H 61.08981604 58.71290427 58.08298703 H 61.06462320 60.50989510 60.29562575 H 62.44682552 60.88685955 58.33418868 H 63.32092056 59.82821605 55.89669058 H 65.76733725 59.80301429 55.66907620 H 58.36293662 60.33911139 53.65364957 H 58.47194334 61.94725280 54.40011084 H 58.57436357 60.49644894 55.40964945 H 60.70949581 58.94371608 55.21411416 H 60.33131502 58.84289268 53.48117646 H 61.94838551 59.34323042 54.00338673 H 62.13125213 58.75802029 61.17463776 H 61.82485262 57.03048466 61.25732669 H 64.02263737 59.46343371 60.05742541 H 65.75729069 59.19549094 58.30723122 H 65.67932971 57.23766780 56.76434287 H 63.85790163 55.55757574 56.99869151 H 62.12674006 55.83222781 58.74639449 H 60.35009738 62.54969207 52.78466549 Si 61.22118049 61.88785701 55.63005315 C 60.44330263 63.59801847 55.74786441 C 60.69584331 64.62019226 54.81350809 C 60.03992424 65.84944546 54.88971737 C 59.10928683 66.08297029 55.90384629 C 58.83277884 65.07870804 56.83241449 C 59.48996735 63.84992094 56.75216993 C 63.10346513 61.95048547 55.48401069 C 65.92182581 61.91787988 55.25841432 C 65.21878357 63.11388928 55.10979901 C 63.82738524 63.12708017 55.22414592 H 61.38489393 62.30135616 58.57528251 H 61.40588490 64.45871530 54.00074802 H 60.25259047 66.62511067 54.15334251 H 59.24080967 63.07264259 57.47556017 H 67.00798928 61.90455656 55.16451962 H 65.75516652 64.04154129 54.90780023 H 63.30311899 64.07725749 55.12288557 NAME = C12H10F2N2O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17) # SMILES : COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1 # Smarts: Unknown # Reference code: YESVUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.30865167 29.41600371 40.06209481 C 25.60084344 30.77778617 40.21181136 N 26.81088407 30.87324806 38.15784430 C 26.15254751 31.55250372 39.08068010 H 25.48434278 28.93354715 39.10348258 H 27.80822511 31.00345655 36.44226853 F 23.96161001 27.89257948 45.46524292 O 23.96136756 28.57702641 43.38037781 F 25.53745804 27.13613745 44.12881094 C 24.79455170 28.69064899 41.13330713 O 24.58791847 31.19290191 43.76357148 C 25.36587422 31.39762881 41.45172779 C 24.84542334 30.67615973 42.52881812 C 24.56254062 29.30526529 42.35664673 C 24.77657807 28.24113264 44.44181643 H 25.45563799 29.04715959 44.75382788 H 24.55242225 27.63345186 41.03610940 O 27.76829922 33.41811614 35.86551802 C 27.23798922 32.94610238 36.86771006 C 26.49410327 33.64880635 37.89649275 C 25.97632277 32.97168508 38.95729264 H 25.39519253 33.50440542 39.71023542 H 26.36512602 34.72222774 37.76967881 C 24.82457638 32.58402547 43.96864531 H 25.61498366 32.44747445 41.58639040 H 25.88835427 32.83715430 43.83722903 H 24.21241857 33.19859956 43.29043864 H 24.52956210 32.78316883 45.00306378 NAME = C27H22O2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C27H22O2/c28-25-23-16-14-19-8-7-9-20(18-19)15-17-24(25)27(22-12-5-2-6-13-22)29-26(23)21-10-3-1-4-11-21/h1-13,18H,14-17H2 # SMILES : O=c1c2CCc3cccc(CCc1c(oc2c1ccccc1)c1ccccc1)c3 # Smarts: Unknown # Reference code: ZINPAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.98704519 53.43921414 26.60922323 H 41.53971359 54.94275653 24.68933258 O 45.25447994 53.42155228 28.57718813 O 43.61233067 49.98732364 29.63396713 C 43.29716719 50.70783479 26.80721524 C 44.33193295 49.85426404 25.99269054 C 45.06403914 48.90077353 26.89930895 C 46.11685581 49.38184125 27.68667588 C 46.50786806 48.72784008 28.86221812 C 45.98683173 47.45570646 29.11934269 C 45.05778873 46.88586408 28.24793379 C 44.56006450 47.62407992 27.17467396 C 44.29536671 50.89783173 29.15544720 C 43.97346826 51.54102261 27.86497655 C 44.41323189 52.81569478 27.67896179 C 45.91739230 52.67423036 29.52452380 C 44.12689369 53.71917878 26.54748073 C 42.81439758 53.92943647 26.09713261 C 43.61960630 55.44242962 24.39087803 C 44.92673894 55.25404432 24.84452959 C 45.17949237 54.40392788 25.91903049 H 42.73690469 51.32666039 26.09792241 H 42.58893991 50.02977959 27.30194158 H 45.03117798 50.53887325 25.48975276 H 43.78126093 49.31129260 25.21108187 H 46.54568366 50.35789950 27.45510873 H 44.66772351 45.88767758 28.44765530 H 43.74408989 47.22393110 26.57051192 H 48.03252594 50.12033924 29.45920038 H 43.42255665 56.10906835 23.55154450 H 45.75379573 55.77194468 24.35911023 H 46.19842003 54.26053564 26.27714084 H 48.48812830 51.96231673 30.25862849 C 47.24183711 49.50953828 29.92055993 C 46.25658466 50.44206171 30.70991332 C 45.52671074 51.39831212 29.80782751 C 46.96325221 53.49602269 30.16547347 C 46.68733651 54.84838771 30.44016229 C 47.63893229 55.65798548 31.05351025 C 48.88987076 55.13971309 31.39581637 C 49.18108868 53.80556143 31.11185802 C 48.22892840 52.98972903 30.50182290 H 46.27876301 46.92531521 30.02718326 H 47.72680080 48.83654857 30.64199617 H 45.50291976 49.80865672 31.19732153 H 46.81220870 50.97355827 31.49377300 H 45.71388401 55.25733242 30.17485546 H 47.40136896 56.69994802 31.26758866 H 49.63504457 55.77431256 31.87493300 H 50.16044450 53.39484295 31.35685800 NAME = C22H23NO4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H23NO4/c1-3-27-22(26)18(14-16-10-6-4-7-11-16)23-20(17-12-8-5-9-13-17)19(15(2)24)21(23)25/h4-13,18-20H,3,14H2,1-2H3/t18-,19+,20+/m0/s1 # SMILES : CCOC(=O)[C@@H](N1C(=O)[C@@H]([C@H]1c1ccccc1)C(=O)C)Cc1ccccc1 # Smarts: Unknown # Reference code: ZIYVUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.41823926 24.30640952 22.51216439 N 30.07513858 21.70437831 23.52765482 O 28.30685808 23.44767561 22.68772300 C 31.33994586 22.27364833 23.00134088 C 29.40854515 17.94211532 23.00349490 C 30.27430630 16.89454530 23.31467059 C 29.06959916 18.90428654 23.96489869 C 28.18915402 20.07336565 23.60280650 C 28.95812785 21.15021238 22.79703442 C 27.97849430 22.21473828 22.26611322 C 33.13329007 21.65719952 21.35918670 C 34.07280853 20.76781851 20.83670987 C 34.20416580 19.48968820 21.38282931 C 33.39483171 19.10900492 22.45547644 C 32.46361528 20.00131921 22.98379953 C 32.32439708 21.28534308 22.43983327 H 31.15692684 23.09311631 22.29098522 H 28.99259506 18.01641234 21.99674474 H 30.52808667 16.15709770 22.55311955 H 27.34742353 19.75192079 22.97533048 H 29.38104371 20.66579612 21.90221851 H 33.02370098 22.65331505 20.92694795 H 34.69690755 21.07047808 19.99584884 H 34.93087073 18.79046027 20.96925744 H 33.47963278 18.10970097 22.88234365 H 31.83071436 19.69224680 23.81471511 O 29.46879080 22.26969435 25.75619943 C 30.19067549 22.24630904 24.78047274 C 31.58921513 22.84860777 24.42275141 C 30.81402369 16.79037096 24.59854087 C 30.47424310 17.73578538 25.56774530 C 29.60847825 18.78501860 25.25222615 H 32.39707244 22.35830870 24.98285634 H 31.49051446 15.97169105 24.84399027 H 30.88580251 17.65882984 26.57429329 H 29.35506343 19.53058166 26.00677867 H 27.77472877 20.53542019 24.50779187 O 31.56477311 25.10781357 23.61242816 C 27.45638016 24.54049247 22.23953018 C 27.96539554 25.80064402 22.90347927 H 27.51237317 24.59145400 21.14294224 H 27.36964961 26.66043553 22.56935567 H 29.01684414 25.98524137 22.65055345 H 27.88282581 25.72970566 23.99551241 C 31.65222863 24.35875536 24.57145489 C 31.77347716 24.85216649 25.99169721 H 32.72965661 24.52485779 26.42626326 H 30.97769958 24.40170062 26.60498202 H 31.70970490 25.94398742 26.02158651 NAME = C25H37NO3:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C25H37NO3/c1-18(2)26(19(3)4)23(27)28-15-14-20(5)25(22-12-10-9-11-13-22)17-24(7,8)16-21(6)29-25/h9-16,18-20H,17H2,1-8H3/b15-14-/t20-,25-/m0/s1 # SMILES : CC1=CC(C)(C)C[C@](O1)([C@H](/C=C\OC(=O)N(C(C)C)C(C)C)C)c1ccccc1 # Smarts: Unknown # Reference code: ZONGIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 46.64687954 46.83695786 46.94725624 C 46.71481504 46.29333942 45.56882473 H 45.67600912 46.33909672 45.21376373 C 47.13762180 44.82030890 45.53916267 H 47.04663330 44.42901468 44.51674371 H 46.49460223 44.21662897 46.19256211 C 45.32488583 47.25080731 47.46737169 C 44.36158876 46.06222645 47.56087862 H 43.42333341 46.37868852 48.03573956 H 44.79534865 45.25784903 48.16771640 H 44.10725619 45.65136724 46.57372204 C 45.97084214 46.48442626 51.75404832 H 46.85223110 45.87102822 51.52677989 H 45.57567020 46.82297414 50.78485925 C 44.88260526 45.63154170 52.44522462 C 44.17631847 44.79456743 51.35732609 H 43.39137867 44.16420101 51.79890344 H 44.88900372 44.13116793 50.84427957 C 45.44983719 44.66119152 53.50440880 H 46.20448131 43.99311816 53.06225200 H 44.64153610 44.03513093 53.90865665 H 45.91173729 45.19226410 54.34269282 C 43.88233326 46.56706975 53.07068101 H 42.93541583 46.15298460 53.41971236 H 46.53347941 48.90267156 50.73557243 O 47.55169652 47.48070654 48.92964038 C 47.54983047 47.17594247 44.63472953 H 47.46503787 46.80877055 43.60292300 H 47.19228400 48.21354610 44.65722677 H 45.50835710 47.60725929 48.48428434 C 44.74540519 48.42145014 46.66501307 H 43.80881050 48.76305202 47.12534971 H 44.51793356 48.14366755 45.62617869 H 45.44672470 49.26521814 46.64894427 O 45.21766412 48.54631483 52.80798107 C 46.39707088 47.75101393 52.51455568 C 47.15836595 47.46383735 53.81013616 C 46.82811091 48.11500491 55.00425641 H 45.99998946 48.82005257 55.01230069 C 47.54516081 47.87226914 56.17666005 H 47.26299777 48.38684235 57.09553763 C 44.07191429 47.89023997 53.18925253 C 43.07360453 48.86194645 53.73148363 H 42.13751917 48.35497495 53.98858388 H 42.85831675 49.64548578 52.99025838 H 43.46064297 49.36528220 54.62995771 C 47.22238118 48.70403184 51.57057857 C 47.55993328 50.04005863 52.24749852 H 46.66160404 50.51492206 52.65798693 H 49.55468099 47.16355885 49.39467338 O 48.90655592 46.57329939 47.31327121 H 48.17679653 44.70087548 45.86492205 C 48.96228933 46.33109701 54.98925233 H 49.79546021 45.62819838 54.97212353 C 48.23938479 46.56912944 53.82144501 H 48.51611170 46.03879252 52.91164012 C 48.62195573 47.55780065 49.79379462 C 47.79409970 46.92348767 47.67352781 H 48.60759103 47.16474816 44.92023736 C 48.61640244 46.97953622 56.17583937 H 49.17657731 46.78885103 57.09110876 H 48.01082279 50.72228987 51.51545050 H 48.28019488 49.90146237 53.06538384 C 48.47474276 48.08519811 51.01354421 H 49.37214201 48.11074479 51.63315345 NAME = C23H27Cl2N3O2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C23H27Cl2N3O2/c1-4-5-14-27-16(2)15-21(22(29)30-3)28(20-12-8-18(25)9-13-20)23(27)26-19-10-6-17(24)7-11-19/h6-13,16,21H,4-5,14-15H2,1-3H3/b26-23-/t16-,21+/m0/s1 # SMILES : CCCCN1[C@@H](C)C[C@@H](N([C]1[N]c1ccc(cc1)Cl)c1ccc(cc1)Cl)C(=O)OC # Smarts: Unknown # Reference code: ZORNAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.28483969 23.01917440 23.81677032 N 8.96405014 25.83317470 23.94040909 C 11.67416760 25.11234042 25.41471433 C 13.06020201 25.13757118 25.29313603 C 9.90355526 26.66095697 23.28624766 C 10.69466545 26.14455510 22.25119632 C 11.61049112 26.95511130 21.58684148 C 11.75711096 28.28632017 21.97532782 C 10.05781876 28.00317463 23.65760466 C 8.04323224 25.00977771 23.16446771 C 8.22221062 23.52722675 23.52921451 C 7.15838910 21.42923589 23.70761317 C 6.63979665 25.58262206 23.34318209 C 6.29140086 25.66789594 24.84443686 C 5.60140852 26.99553657 25.18208026 C 8.74630153 25.85520423 25.32396332 H 11.11277532 24.27013775 25.01025103 H 13.58358918 24.31965809 24.80017824 H 10.62625951 25.08793823 21.99384667 H 12.23099056 26.54866191 20.79056533 H 9.45772408 28.40923262 24.47049039 H 8.33740457 25.09222482 22.10805245 H 6.14521078 21.03650840 23.58854656 H 7.52079883 21.26683050 24.72997529 H 7.84662265 20.94798854 23.00252866 H 5.88678069 24.99534506 22.80428306 H 6.65197364 26.58902139 22.90168662 H 5.60533226 24.84123052 25.08313070 H 4.69073139 27.12053307 24.57941877 H 6.27352950 27.83813925 24.96822786 Cl 15.52083435 26.25183697 25.64042980 N 9.60636599 26.16449478 26.24086854 N 7.48095018 25.43140012 25.67764187 C 10.98408054 26.16668552 26.04780059 C 13.78166038 26.21599137 25.80524622 C 13.12614123 27.26042830 26.45666033 C 11.74066872 27.22574221 26.58231932 C 7.26302360 24.96575444 27.04665309 C 7.49542842 23.45781965 27.17954572 C 7.30913521 22.94521806 28.60842789 C 7.53470653 21.43806048 28.73558062 H 13.69871568 28.09250664 26.86317118 H 11.21679196 28.03326659 27.09335729 H 5.31429241 27.04673709 26.24022473 H 6.23445204 25.22203504 27.33950883 H 7.94217791 25.51777436 27.70851001 H 6.80704273 22.92533364 26.50143999 H 8.51535630 23.23222818 26.83045093 H 6.29511150 23.19759590 28.96124519 H 8.00351003 23.47980994 29.27628721 H 7.40097122 21.09529837 29.77028501 H 8.55146602 21.16104894 28.42255591 H 6.83002951 20.87421328 28.10655397 Cl 12.91701873 29.29973826 21.16280458 C 10.98858215 28.81185405 23.01408322 H 11.11421602 29.85105258 23.31166626 NAME = C22H24O2S2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C22H24O2S2/c1-19(2)18(23)20(3,4)22(19)25-15-21(26(22)24,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,15H2,1-4H3/t26-/m0/s1 # SMILES : O=C1C(C)(C)[C@]2(C1(C)C)SCC([S@@]2=O)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ZOWWUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.21092598 36.65247300 40.36019184 S 31.60173069 37.84530459 42.98696360 S 30.02841705 36.04878420 44.75193658 O 27.85485382 35.67444356 40.78693667 C 30.17975059 36.63319710 43.01625419 C 31.57647051 36.74315822 45.41405373 C 32.62016482 36.92801290 44.31148053 C 33.20367603 35.67634540 43.68172115 C 34.09741040 35.81784250 42.60671376 C 34.71182977 34.70631104 42.03575896 C 34.45873259 33.42871700 42.54018431 C 33.58642153 33.27779182 43.61728350 C 32.95874436 34.39113827 44.17957024 C 33.77267493 37.80206844 44.82417985 C 34.59464478 37.24790420 45.81921140 C 30.10560535 35.49337989 41.88500818 C 28.73282061 36.07382631 41.51469833 C 28.84296429 37.30582481 42.41684662 C 30.01457510 34.03698326 42.33404133 C 31.09204993 35.62111515 40.71250488 C 27.67993755 37.51466554 43.38142742 H 34.32551279 36.81332084 42.22541193 H 35.39838296 34.83961751 41.19996526 H 34.94434044 32.55810448 42.10022744 H 33.38454456 32.28669559 44.02348056 H 32.26279974 34.24893244 45.00403860 H 34.40146371 36.23659621 46.17874637 H 31.37269989 37.72113540 45.86580040 H 31.92841707 36.06361886 46.20194791 H 30.99529407 33.65724802 42.64102104 H 29.65587243 33.43675517 41.48706219 H 29.31642791 33.89980358 43.16775444 H 32.08064305 35.23943022 40.99362837 H 26.78815235 37.80526612 42.81056854 H 27.43821063 36.60929678 43.95102717 H 27.92074023 38.31306934 44.09500851 O 31.08194470 39.08659994 43.64943976 C 34.07122214 39.08648876 44.35408326 C 35.16111107 39.79376202 44.86700413 C 35.96405631 39.23828410 45.86096811 C 35.67401971 37.95851296 46.33750386 C 29.01687527 38.56058627 41.53429713 H 33.44338586 39.56038027 43.60299799 H 35.37512943 40.79170928 44.48449115 H 36.29587707 37.50571717 47.10976277 H 28.11612241 38.66258351 40.91438006 H 29.87779281 38.49282285 40.85631435 H 29.13854188 39.45752382 42.14986986 H 36.81116235 39.79540907 46.26045184 NAME = C22H26N2O3S(2):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C22H26N2O3S/c1-17-11-13-20(14-12-17)28(26,27)23-21(18(2)25)22(19-9-5-3-6-10-19)24-15-7-4-8-16-24/h3,5-6,9-14,23H,4,7-8,15-16H2,1-2H3/b22-21- # SMILES : CC(=O)[C]([C](c1ccccc1)N1CCCCC1)NS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: ZPTSBO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.01478728 57.13530103 46.66176220 S 36.98044284 57.24464271 45.58722974 C 36.92072419 58.88678559 44.87793573 C 36.78935695 59.03176297 43.49746890 C 36.75439553 60.31160368 42.94393710 C 36.86170939 61.45222671 43.74937785 C 36.99853535 61.27688348 45.13647190 C 37.02235391 60.00837658 45.70643890 C 36.81626112 62.83266034 43.15234645 H 36.72203996 58.14416843 42.87143109 H 36.65237234 60.42375038 41.86355959 H 37.09101997 62.15127266 45.78234433 H 37.14667502 59.88991434 46.78182836 H 36.95950191 62.80696485 42.06530224 H 35.84515483 63.31165760 43.34764726 H 37.58760289 63.48338591 43.58590996 N 40.01928322 55.98165269 44.11088597 C 40.17364899 57.26401264 44.55964336 C 39.72214038 55.68581424 42.70273998 C 40.49453405 54.46629044 42.20471057 C 40.26671801 53.26329404 43.12481271 C 40.57019300 53.63926543 44.57733544 C 39.77160299 54.86764250 45.02602951 H 42.55387276 56.77759800 43.37227947 H 38.63459826 55.50468853 42.62536926 H 39.95019061 56.57356388 42.10431743 H 41.56867958 54.70901833 42.16266870 H 40.17710112 54.23888491 41.17662959 H 39.21656182 52.93653540 43.04424626 H 40.88607108 52.41182312 42.80853944 H 41.64653145 53.84773180 44.69137620 H 40.33226532 52.80587490 45.25410826 H 40.07170642 55.18023889 46.03060527 H 38.69348912 54.63800972 45.06167658 O 39.55306167 59.07862655 47.66293534 N 38.48327178 57.11772589 46.34745046 C 39.63529497 57.72536438 45.76634720 C 40.93786790 58.17320967 43.67517597 C 42.16803256 57.76765817 43.12865763 C 42.89896821 58.62860150 42.31553343 C 42.40621987 59.90457020 42.02461892 C 41.18023528 60.31209944 42.55288377 C 40.44983059 59.45322807 43.37236940 C 40.18939292 58.76544018 46.63872297 C 41.54881269 59.39729339 46.41677514 H 38.38108171 57.50977558 47.29674856 H 43.86029109 58.30987304 41.91265392 H 42.97830987 60.57755625 41.38602640 H 40.78631058 61.30184956 42.32164190 H 39.48990577 59.76389685 43.77973256 H 41.43068811 60.36630908 45.91243049 H 41.98618538 59.58790168 47.40340497 H 42.23275937 58.78993076 45.81666431 NAME = C7H9N5:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C7H9N5/c1-5-3-6(2)12(11-5)7(9)10-4-8/h3H,1-2H3,(H2,9,10) # SMILES : Cc1cc(nn1/C(=N/C#N)/N)C # Smarts: Unknown # Reference code: BACJUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.26598572 39.46547076 37.74517191 N 34.83773781 40.03484039 38.79302947 C 35.40623241 39.25385262 39.67734419 N 35.47470900 37.91365219 39.63797090 H 35.05631220 37.42010768 38.85907158 H 35.95083390 37.43723546 40.39760649 N 36.01684642 39.83585518 40.79396686 N 36.60573672 38.99518226 41.70479839 C 37.09911443 39.79139362 42.64667176 C 36.82985074 41.15448024 42.34662261 C 36.13552011 41.17046683 41.15666992 C 35.60832938 42.33168979 40.39065312 H 35.85851871 43.25269756 40.92950363 H 34.51994093 42.27477167 40.26448193 H 36.03499147 42.37999973 39.38103110 H 37.10886800 42.02526495 42.92927779 H 37.32239876 39.49814631 44.76075597 C 37.82189540 39.22468358 43.82098704 H 37.86165301 38.13214353 43.75263512 H 38.84981149 39.60931655 43.87439080 NAME = C30H22(2):GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C30H22/c1-3-7-23(8-4-1)25-11-15-27(16-12-25)29-19-21-30(22-20-29)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H # SMILES : c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccccc1 # Smarts: Unknown # Reference code: ZZZNKU01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.61825749 48.25672011 47.20555362 H 34.33340236 49.55929789 48.12769223 H 31.90986048 49.55527818 48.52657445 H 35.97429647 48.87565048 46.58037538 C 27.53351547 47.42395367 49.59493905 C 28.37627828 46.62785357 50.37292230 C 29.75135179 46.62993791 50.14627745 C 30.31677483 47.42820054 49.13674376 C 29.45516842 48.22427812 48.36215472 C 28.08001366 48.22223139 48.58825381 C 31.77581490 47.43041531 48.89636518 C 32.53100866 46.24886647 48.98720216 C 33.90282040 46.25071786 48.76046534 C 34.58606701 47.43443041 48.43250817 C 32.45851154 48.61405665 48.56847812 C 36.04314206 47.43654081 48.19161456 C 36.90726622 46.61839947 48.93974952 H 26.45819006 47.42233439 49.77201707 H 27.96150803 46.00809110 51.16814128 H 30.40226207 46.02483824 50.77781198 H 29.86749353 48.83101035 47.55560025 H 27.43035732 48.84039027 47.96831275 H 32.02757776 45.30613625 49.20280701 H 34.45071263 45.30904785 48.80160059 H 36.50042178 45.99797450 49.73860543 C 47.36361353 47.45304633 46.32367286 C 46.52085073 48.24914646 45.54568963 C 45.14577722 48.24706211 45.77233447 C 44.58035417 47.44879946 46.78186814 C 45.44196058 46.65272186 47.55645716 C 46.81711533 46.65476859 47.33035808 C 43.12131410 47.44658469 47.02224672 C 42.36612034 48.62813353 46.93140976 C 40.99430861 48.62628214 47.15814657 C 40.31106199 47.44256958 47.48610373 C 42.43861746 46.26294334 47.35013375 C 38.85398694 47.44045918 47.72699734 C 37.98986279 48.25860052 46.97886238 H 48.43893895 47.45466561 46.14659484 H 46.93562098 48.86890896 44.75047067 H 44.49486695 48.85216180 45.14079996 H 45.02963546 46.04598961 48.36301162 H 47.46677167 46.03660969 47.95029912 H 42.86955125 49.57086375 46.71580492 H 40.44641638 49.56795215 47.11701134 H 38.39670723 48.87902549 46.18000647 C 41.06673103 46.26086993 47.57636046 C 38.27887151 46.62027988 48.71305828 H 40.56372664 45.31770210 47.79091963 H 42.98726852 45.32172182 47.39203741 H 38.92283254 46.00134951 49.33823651 NAME = C26H16Se:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C26H16Se/c1-3-11-19-17(9-1)18-10-2-4-12-20(18)25(19)26-21-13-5-7-15-23(21)27-24-16-8-6-14-22(24)26/h1-16H # SMILES : c1ccc2c(c1)[Se]c1c(C2=C2c3ccccc3c3c2cccc3)cccc1 # Smarts: Unknown # Reference code: ACINEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.02542970 38.20301786 37.80982461 C 21.70430054 44.43473924 38.44722861 C 21.61511776 45.38383034 39.46182761 C 20.37249177 45.69227527 40.02385227 C 19.22897207 45.01236565 39.60721834 C 19.32714957 44.04633960 38.60233593 C 18.28799156 40.16037541 38.34094759 C 19.07699408 39.01264156 38.28086912 C 20.39487041 39.09148438 37.82033928 C 20.90396653 40.30669666 37.37061490 C 20.10491228 41.46033819 37.36209131 C 20.59936673 42.77462582 36.88455864 C 20.55564190 43.78574664 37.96879904 Se 17.79167894 43.00021334 38.10639561 C 18.81046142 41.38151765 37.90681892 C 21.47071627 45.63216572 35.54989928 C 22.00215877 46.66926534 34.77882386 C 22.53910580 46.42325753 33.51121643 C 22.51288431 45.13389259 32.97784059 C 21.96734442 44.09951398 33.73696267 C 21.70027888 42.71114826 33.37476783 C 21.91869728 42.04180594 32.17141537 C 21.44595392 40.73660778 32.02785779 C 20.74367299 40.12593205 33.07166050 C 20.53839219 40.78688942 34.28555727 C 21.04535747 42.07856672 34.46224584 C 20.98555532 43.03513620 35.60018823 C 21.47812512 44.32620817 35.04879193 H 17.28118434 40.11407294 38.75564014 H 21.92443141 40.37133166 36.99352452 H 21.04590823 45.86250728 36.52236698 H 21.99007046 47.68531046 35.17299571 H 22.95757494 47.24472025 32.92966842 H 22.89437577 44.94604306 31.97375891 H 22.43167401 42.53509320 31.34526606 H 21.60363671 40.20013627 31.09220268 H 20.34283444 39.12120402 32.93855124 H 19.97314506 40.28918321 35.06785853 H 20.29741875 46.43874529 40.81434379 H 18.26905357 45.20720670 40.08508702 H 22.66703456 44.20275812 37.99219933 H 22.51543537 45.88630823 39.81401054 NAME = C28H40N2O8S2:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C28H40N2O8S2/c1-23-11-24(2,18(32)29-17(23)31)14-27(5,13-23)21(35)37-7-9-39-40-10-8-38-22(36)28(6)15-25(3)12-26(4,16-28)20(34)30-19(25)33/h7-16H2,1-6H3,(H,29,31,32)(H,30,33,34)/t23-,24+,25-,26+,27-,28- # SMILES : O=C([C@]1(C)C[C@@]2(C)C[C@](C1)(C)C(=O)NC2=O)OCCSSCCOC(=O)[C@]1(C)C[C@@]2(C)C[C@](C1)(C)C(=O)NC2=O # Smarts: Unknown # Reference code: ADIJAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.58615088 34.42953241 23.49365569 C 38.66443913 35.90313854 24.96559222 C 38.98252221 35.23227920 23.62740186 C 38.06319169 34.01500555 23.45770071 H 38.26803183 33.27015555 24.24318059 H 38.28360661 33.52762243 22.49465549 C 38.72391640 36.21626971 22.45597870 H 39.36033151 37.10172573 22.56942181 H 39.06374017 35.69426232 21.54646515 C 40.45865851 34.82027237 23.62260621 H 40.67822541 34.11761851 24.43732213 H 41.11224170 35.69027472 23.75141859 H 40.70458099 34.33138927 22.67020633 C 35.66524201 33.21552742 23.33477371 H 35.84236066 32.47738781 24.12825481 H 35.85022840 32.73095124 22.36643496 S 37.37275289 40.86642584 26.84646211 O 35.22642702 35.04196123 25.42172853 O 37.81221753 38.56697430 23.53299616 O 35.61840952 38.00761570 23.41198395 N 37.37102278 35.77477625 25.43511879 H 37.18813495 36.18576703 26.36606006 C 36.29839143 35.08864558 24.84761660 C 36.30397061 35.43092177 22.34067239 H 36.38100114 34.85195830 21.40648027 H 35.27037977 35.79411051 22.41317869 C 37.25739758 36.63926602 22.22515824 H 34.61148986 33.51215462 23.38539350 C 37.13320656 37.23615018 20.80048769 H 37.78906970 38.10849617 20.67935631 H 36.10071317 37.54722300 20.59603395 H 37.42316256 36.48246653 20.05596128 C 36.78111134 37.78252066 23.14338435 C 37.48335035 39.76201333 24.29271866 H 38.41691715 40.33529313 24.27751159 H 36.69299692 40.31581528 23.76999395 C 37.08149965 39.44796147 25.72696243 H 37.64681858 38.59138690 26.11293129 H 36.01292519 39.21478920 25.81773941 O 37.29387810 36.52434778 28.23586544 C 38.12962668 35.90311589 28.89234425 H 36.11575250 34.11768462 29.42076126 H 35.68181643 35.69044838 30.10649041 C 40.20784549 34.42949717 30.36436732 C 37.81151283 35.23233459 30.23056203 C 38.73078575 34.01503673 30.40033259 H 38.52592062 33.27015571 29.61488545 H 38.51034527 33.52770914 31.36339903 C 38.07017451 36.21639564 31.40191633 H 37.43379706 37.10186751 31.28841541 H 37.73034370 35.69447000 32.31147507 C 36.33535412 34.82040738 30.23539730 H 36.08940507 34.33164140 31.18784777 C 41.12869161 33.21544707 30.52332972 H 40.95157173 32.47727957 29.72987309 H 40.94364359 32.73091828 31.49168186 S 39.42136485 40.86646605 27.01135573 O 38.98200622 38.56711689 30.32490145 H 39.60598969 36.18570547 27.49192235 C 39.31093914 39.76210080 29.56512023 H 38.37742380 40.33545685 29.58037755 H 40.10136744 40.31585040 30.08779104 C 39.71268640 39.44801615 28.13085186 H 39.14733908 38.59144185 27.74492715 H 40.78125320 39.21483638 28.04001132 O 41.56757924 35.04171137 28.43622425 O 41.17574410 38.00732338 30.44547506 N 39.42306354 35.77473000 28.42285988 C 40.49564391 35.08851867 29.01036599 C 40.49005870 35.43094119 31.51729322 H 40.41295096 34.85204979 32.45152470 H 41.52367438 35.79404420 31.44479191 C 39.53671311 36.63934472 31.63267618 H 42.18246241 33.51201632 30.47274298 C 39.66095583 37.23638999 33.05727902 H 39.00516662 38.10880976 33.17829638 H 40.69347171 37.54740706 33.26168521 H 39.37094759 36.48282997 33.80190507 C 40.01305307 37.78246882 30.71431767 NAME = C29H38NO2P:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C29H38NO2P/c1-28(2)18-9-19-29(3,4)30(28)33-31-24-16-14-20-10-5-7-12-22(20)26(24)27-23-13-8-6-11-21(23)15-17-25(27)32-33/h14-17H,5-13,18-19H2,1-4H3 # SMILES : CC1(C)CCCC(N1P1Oc2ccc3c(c2c2c(O1)ccc1c2CCCC1)CCCC3)(C)C # Smarts: Unknown # Reference code: AFODAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.75489183 35.39326344 26.85510841 H 38.61660136 35.79649936 26.29822087 H 37.09980312 34.90874820 26.11600979 C 37.05473946 36.54231025 27.55604619 H 36.72316112 37.29203160 26.82267935 H 36.14673295 36.20008367 28.07650975 C 38.04893099 37.15744323 28.52392974 H 37.61132703 38.01571802 29.05471797 H 38.90373507 37.54631116 27.94649639 C 38.59589918 36.19258715 29.60201120 C 37.50905140 35.94395669 30.67212976 H 37.86931564 35.24429714 31.43364403 H 36.58569660 35.53764213 30.24283497 H 37.25414915 36.88987210 31.17106211 C 37.08152336 33.43022824 28.30106054 H 36.32402964 34.02457527 28.82439249 H 37.43837613 32.65536867 28.99224424 H 36.59002824 32.93081512 27.45388557 H 38.64360323 33.11338392 26.02841332 P 39.99121314 33.64713994 29.67966096 O 41.60454177 33.84568720 29.18915671 O 40.08768841 34.26014151 31.24221229 N 39.05095772 34.88812160 28.96826764 C 41.07958087 33.70560159 32.04171437 C 40.72245916 32.78192138 33.02019929 H 39.67555772 32.50514528 33.13593138 C 41.71832633 32.23237726 33.81787681 H 41.44799993 31.51922399 34.59887696 C 43.06904350 32.53941362 33.61334386 C 44.11100605 31.89000354 34.50354493 C 45.52350913 31.90246290 33.91798796 H 45.59704675 31.15917228 33.10699873 C 45.85402970 33.28640876 33.35943754 H 45.79087521 34.03451984 34.16810239 H 46.88622156 33.31942124 32.98173463 C 44.88222151 33.65312226 32.23894775 H 45.06323095 34.67324005 31.88278858 H 45.08483090 33.00951684 31.36370105 C 43.42411568 33.45680614 32.60620633 C 42.41176688 34.10617455 31.86104584 C 42.71765814 35.16605644 30.86048999 C 43.31057939 36.39982897 31.22464835 C 43.49789380 36.74234637 32.69067834 H 44.38161834 36.21952505 33.09454948 H 42.64411957 36.34734011 33.25966221 C 43.66980970 38.24083202 32.94180952 H 42.71233240 38.76194359 32.77505591 H 43.94172024 38.41017244 33.99355126 C 44.73022192 38.81064015 32.00106501 H 45.67506303 38.26013372 32.14501140 H 44.94268583 39.86443885 32.23163048 C 44.26352858 38.67644964 30.55168604 H 43.51062448 39.45711411 30.34446066 H 45.09495101 38.87515936 29.85807232 C 43.65433097 37.32709570 30.22412983 C 43.38617066 37.02084406 28.88240660 H 43.67240268 37.73551635 28.10811542 C 42.71267942 35.86064182 28.52554392 H 42.44045597 35.64826336 27.49277845 C 42.34861563 34.95815053 29.52420406 C 39.76179999 36.96304784 30.24946163 H 40.13110885 36.49659055 31.16347985 H 39.40318827 37.97033464 30.50517957 H 40.59510508 37.07137907 29.54731337 C 39.18734860 33.40488682 26.93888240 H 39.49842359 32.48274377 27.44430953 H 40.08815154 33.95660422 26.64193143 H 43.79976292 30.86104329 34.73689197 H 44.12050018 32.42480472 35.47015438 H 46.25071239 31.60240022 34.68633259 NAME = C35H31N11:GW5000.v0 # Number of atoms: 77 # Common name: Unknown # InChI=1S/C35H31N11/c1-5-43(6-2)42-40-29-12-9-24(21-37)16-27(29)33-19-31(39-34-18-26-15-23(20-36)11-14-32(26)45(33)34)35-28-17-25(22-38)10-13-30(28)41-46(35)44(7-3)8-4/h9-19H,5-8H2,1-4H3/b42-40+ # SMILES : CCN(n1nc2c(c1c1nc3cc4c(n3c(c1)c1cc(C#N)ccc1[N][N]N(CC)CC)ccc(c4)C#N)cc(cc2)C#N)CC # Smarts: Unknown # Reference code: AGURID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.80715091 59.32254510 74.96053843 C 58.91393942 60.16833994 74.72527341 C 62.52994793 60.28107259 72.84341579 C 63.23931580 59.97585190 74.15547049 H 57.51046560 58.58331802 74.21835551 H 63.26028250 60.57389544 72.07667320 H 61.99494688 59.38854275 72.47162578 H 62.53383627 59.66394485 74.93659006 H 63.94926488 59.15215337 74.00720752 H 63.79615249 60.84755315 74.52266006 N 56.18715155 60.62157499 79.32513939 C 56.79272463 60.54709265 78.33186149 C 57.52856590 60.44355643 77.11340317 C 57.12855912 59.46617926 76.14761045 H 56.27083057 58.83515309 76.37387707 H 64.60320955 60.41289469 78.03958540 H 63.32038434 61.46027891 78.69337540 H 66.91242115 59.89534034 78.90523615 N 60.59793755 61.16195321 73.89308273 N 61.60700137 61.43214897 72.95455115 N 65.17909099 67.82982400 71.04598901 C 59.31957052 61.15007371 75.68756792 C 60.44041766 61.79562735 75.10202884 C 61.26089180 62.86326052 75.65570261 C 62.31530877 63.51830986 74.94017718 C 63.07201005 64.48183670 75.55073534 C 64.28229127 65.02186322 74.88497119 C 64.18979340 65.85088545 73.77323620 C 65.35574988 66.28764047 73.11985568 C 66.61580547 65.87644347 73.59858739 C 66.71187971 65.03958922 74.69902859 C 65.55029664 64.59054357 75.35429752 C 61.01662307 61.82351583 71.65569944 C 60.14302583 63.06405134 71.76973100 C 65.25960448 67.13863048 71.98137873 H 62.57749007 63.19116794 73.94150070 H 63.21357401 66.16982920 73.41154694 H 61.87636536 62.02191305 71.00095302 H 60.44725004 60.98519456 71.21624003 H 59.25606417 62.87960642 72.38935682 H 59.79173068 63.36140074 70.77375369 H 60.69689268 63.90707609 72.20262535 N 62.73174132 64.86751605 76.82759691 N 60.99371461 63.17028346 76.92227215 N 64.66759310 68.93590024 81.82757070 N 65.49065616 63.75518953 76.46514472 N 66.60440465 63.22752946 76.81836501 N 66.51332625 62.50505273 77.91474813 C 58.61515467 61.28710106 76.89561550 C 61.70041214 64.13998418 77.51816056 C 61.62342322 64.61258305 78.81952258 C 62.58880955 65.64003447 78.95428819 C 63.27015617 65.79632031 77.70158751 C 64.26277449 66.76827535 77.51959165 C 64.59958779 67.56960407 78.59688599 C 63.95210693 67.41531460 79.85279836 C 62.94798097 66.46432454 80.03397729 C 64.34046127 68.25306132 80.94146931 C 65.26384081 62.39789954 78.68217399 C 64.22993531 61.44358033 78.07900722 H 58.91669537 62.02323670 77.63456334 H 60.92102508 64.25904896 79.56459959 H 64.76180793 66.90768943 76.56510261 H 65.36677968 68.33328746 78.48925761 H 62.45123188 66.36839446 80.99789216 H 65.55035637 62.07798104 79.69254649 H 64.84159444 63.41047491 78.74676967 H 63.95479098 61.75702010 77.06684973 C 67.68738840 60.32550615 78.25791646 H 68.65138712 59.90358243 78.57089521 H 67.49108443 60.00949598 77.22546246 H 67.51502430 66.22451439 73.09222033 H 67.68440989 64.71881256 75.06664415 C 67.73713734 61.84963253 78.36048236 H 67.93301385 62.15780148 79.40008033 H 68.53878419 62.25737280 77.73364344 NAME = C35H44O4Si:GW5000.v0 # Number of atoms: 84 # Common name: Unknown # InChI=1S/C35H44O4Si/c1-6-35(36-5)26-18-10-17-25-32(37-27-29-19-11-7-12-20-29)33(39-35)28-38-40(34(2,3)4,30-21-13-8-14-22-30)31-23-15-9-16-24-31/h6-17,19-24,32-33H,1,18,25-28H2,2-5H3/b17-10-/t32-,33+,35-/m0/s1 # SMILES : CO[C@]1(C=C)CC/C=C\C[C@@H]([C@H](O1)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)OCc1ccccc1 # Smarts: Unknown # Reference code: AHULEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.04605949 29.63236822 44.75522236 H 34.03804095 29.32379224 45.03312627 C 35.77783166 28.88836582 43.82828472 H 35.34408174 27.99452251 43.37903221 C 37.06884737 29.28654151 43.47884245 H 37.63151472 28.68201444 42.76474645 O 35.53000378 32.56998996 40.49927265 C 35.55279846 32.63356465 41.93125111 H 35.20446515 31.65878053 42.28939909 H 34.88209785 33.42029551 42.31076397 H 36.56650238 32.81481798 42.31299174 C 36.32502301 33.55828746 39.83449745 C 35.92530897 33.41504310 38.34900598 H 34.86271593 33.68562528 38.29539031 H 35.97220498 32.35061185 38.07947539 C 36.75933581 34.27521579 37.36662901 H 36.07319420 34.78257969 36.67455349 H 37.26575775 35.07090966 37.93096501 H 37.35819555 33.01670694 35.65030460 C 35.97245412 34.94535028 40.33206042 H 34.91045838 35.18575732 40.23572964 C 36.82062842 35.83252772 40.85031159 H 37.87953735 35.60158097 40.95737436 H 36.47551776 36.80981042 41.18719308 H 37.42070527 30.85588412 41.03557195 C 36.90228865 31.16931282 44.96444391 H 37.31358593 32.06922480 45.42033797 C 35.61465914 30.77135439 45.32765112 H 35.05224841 31.35427533 46.05768989 H 38.94238063 30.24469228 40.33342352 C 40.41454640 29.41601828 43.21976980 C 41.28134655 29.25842348 42.12460239 H 41.29705476 30.01241566 41.33850620 C 42.12134891 28.14942684 42.01748731 H 42.77671806 28.04732733 41.15304810 C 42.11369420 27.17542354 43.01765871 H 42.76869877 26.30712534 42.93938568 C 41.26166763 27.31211112 44.11631744 H 41.25092935 26.55065676 44.89703781 C 40.41847674 28.42007221 44.21223651 C 42.54429292 30.24427393 38.75702549 C 41.80981117 29.14523643 38.30261696 H 40.74374643 29.26138743 38.11818874 C 42.43721028 27.91416484 38.09655362 H 41.85194154 27.06425580 37.74504938 C 43.80231696 27.76752001 38.34227227 H 44.28978077 26.80596000 38.18223865 C 44.54051476 28.86219598 38.80098482 H 45.60652902 28.75742601 39.00324965 C 43.91420866 30.09005764 39.00739351 H 44.49611426 30.93879972 39.37257107 H 39.74686276 28.50456294 45.06907168 Si 39.34951771 30.96172869 43.36193901 O 37.71085171 33.38865733 40.09481514 O 39.16858776 31.64763322 41.85717122 O 40.49534264 31.49092956 38.83325771 C 37.75054997 33.47846685 36.56136943 C 39.03546711 33.24933306 36.86892653 H 39.61542938 32.61028485 36.19882914 C 39.74022460 33.72739717 38.10373439 H 39.25525426 34.61930005 38.52101179 H 40.77571238 34.01366129 37.86417144 C 39.78065751 32.66542207 39.22498924 H 40.26539614 33.10746185 40.11405941 C 38.37916052 32.19996227 39.65474108 H 37.87022408 31.75277762 38.78644450 C 38.44398862 31.13656244 40.74738570 C 40.25652879 32.33143294 44.33819020 C 39.48743222 33.66447858 44.24349281 H 40.06877149 34.46829303 44.72576221 H 38.51004193 33.62910269 44.74265797 H 39.31160487 33.95418720 43.19872655 C 41.64501715 32.52295844 43.69142935 H 42.19083692 33.32768640 44.21163110 H 41.56367626 32.80771366 42.63295844 H 42.25763415 31.61317090 43.75045701 C 41.89836244 31.58836947 38.98623117 H 42.14057951 31.95084438 40.00532936 H 42.32579019 32.32460390 38.27668093 C 40.44213150 31.91099686 45.80725564 H 41.01061298 32.68166224 46.35418566 H 41.00440300 30.96990258 45.89282684 H 39.48617025 31.77549837 46.33160839 NAME = C35H33N3O:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C35H33N3O/c1-36-32(25-16-8-4-9-17-25)33(26-18-10-5-11-19-26)37(2)34(36)30-23-38-31(22-29(30)24-14-6-3-7-15-24)27-20-12-13-21-28(27)35(38)39/h3-21,23,29,31-34H,22H2,1-2H3/t29-,31-,32-,33-/m0/s1 # SMILES : CN1[C@H](C2=CN3[C@@H](C[C@H]2c2ccccc2)c2c(C3=O)cccc2)N([C@H]([C@@H]1c1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: AKAYOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.99884037 21.11577482 25.79704821 H 21.81133364 20.57033522 23.87455912 H 20.65929871 20.10284084 26.01217915 C 20.78331493 22.13409466 26.72614407 H 20.27983765 21.94918903 27.67476041 C 22.23055961 25.14482363 25.13219429 C 21.89143865 23.68060860 25.20409397 C 22.09965958 22.66905733 24.27279607 C 23.32913633 27.80423613 23.76417368 C 22.00477026 28.23965118 23.62752844 C 21.56941460 28.84859459 22.44892878 C 22.45437949 29.03811676 21.38753232 C 23.77957041 28.61533096 21.51357336 C 24.20913445 28.00572894 22.69135757 H 24.01517543 25.21358704 23.90550274 H 21.60986552 25.62041323 24.34953121 H 22.60095255 22.86569163 23.32449076 H 21.31177839 28.11359514 24.45968748 H 20.53481323 29.18175507 22.36402528 H 22.11688388 29.51923325 20.46976334 H 24.48240747 28.76758955 20.69417994 H 25.24801794 27.68271573 22.78597528 N 24.75354731 28.80665869 27.87879259 N 22.59096439 29.60307092 27.59649723 N 21.79317603 25.63199062 26.44100003 C 23.65864667 28.90677727 26.87603901 C 24.17596995 29.05804645 29.19460770 C 23.12460478 30.13446839 28.84264402 C 21.82500553 30.53666504 26.79508543 C 25.64257242 27.66380067 27.80281309 C 23.17245585 27.58774113 26.28862787 C 23.82458599 27.09078865 25.01770669 C 23.68519952 25.55026431 24.89723017 C 21.23842443 23.41281625 26.41179327 C 21.17625875 24.65087221 27.22907419 C 22.23390595 26.85385635 26.92040851 C 25.17780526 29.52056505 30.22545433 C 26.23690073 30.37012354 29.88098582 C 27.11174615 30.84229219 30.85855687 C 26.93625364 30.47593534 32.19547087 C 25.88320780 29.63020399 32.54650056 C 25.01316674 29.15338311 31.56510737 C 22.08773316 30.34220685 29.92137578 C 22.26088200 31.37000717 30.85530508 C 21.35874525 31.53777965 31.90624211 C 20.26433416 30.68053573 32.03113819 C 20.07998902 29.65620784 31.09961795 C 20.98637835 29.48764137 30.05337255 O 20.73071419 24.82061517 28.35504048 H 24.04325698 29.52132061 26.03074687 H 23.63726345 28.17541326 29.60340468 H 23.66976767 31.09153573 28.68950806 H 21.38593013 30.01745257 25.93382023 H 21.00484353 30.94834447 27.39662767 H 22.43706177 31.38100664 26.41252922 H 26.39342003 27.75263506 28.59792905 H 26.18121652 27.66331172 26.84473492 H 25.13269038 26.68619737 27.91963625 H 24.90369393 27.30386455 25.08219350 H 24.32223457 25.06353901 25.65051819 H 21.78000701 27.16593081 27.85771506 H 26.36890217 30.64539793 28.83408635 H 27.93514014 31.49947587 30.57715001 H 27.62068717 30.84531084 32.95930878 H 25.73947669 29.33772808 33.58675825 H 24.18689694 28.49559443 31.83908068 H 23.11961118 32.03659786 30.76045768 H 21.50975427 32.34138216 32.62728983 H 19.55543402 30.81194088 32.84876991 H 19.22694598 28.98318092 31.18827461 H 20.84101527 28.69259258 29.32237762 NAME = C15H21BrO3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H21BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-12H,5-8H2,1-3H3/t10-,11-,12-,15-/m0/s1 # SMILES : O=C1OC[C@H]2C1=CC[C@@H]1[C@](O2)(C)CC[C@@H](C1(C)C)Br # Smarts: Unknown # Reference code: APLYSU01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.59262337 72.10160916 91.31568025 H 48.24844228 72.19271500 93.42215026 C 44.35969869 75.66641245 91.22224548 H 43.26936974 75.63778501 91.35763283 H 44.75329009 76.36062970 91.98274572 C 44.71152822 76.19649595 89.82869125 H 44.22890402 75.59273034 89.04673125 H 44.32730436 77.21747504 89.70744001 C 46.21890428 76.19879750 89.63401349 H 46.67893967 76.90946675 90.33472527 C 46.92145509 74.82740082 89.80341882 C 46.61780113 73.85328538 88.65155222 H 45.55540004 73.80728692 88.39104450 H 46.94257414 72.83603576 88.90540706 C 46.47439321 74.29321047 91.22226360 H 46.86287600 75.06667061 91.90673648 C 47.17741101 72.98148675 91.63409459 H 48.13559870 72.87978372 91.10802622 C 47.44899932 72.86742083 93.10347729 C 46.76658583 73.51236867 94.05734620 C 46.98949157 73.32262485 95.51214003 O 47.92465287 72.83269301 96.09739791 O 45.89113823 73.82507325 96.18288978 C 44.85967168 74.21685214 95.24970774 H 44.09689167 73.42644876 95.19548505 H 44.40586552 75.14223553 95.62040173 C 45.53987751 74.36652297 93.87608983 H 45.80812061 75.42806532 93.71848567 O 44.65338314 73.90352614 92.87297534 C 44.93582253 74.26683325 91.48466836 C 44.14512068 73.20313319 90.71978927 H 43.15596009 73.11666735 91.18600786 H 44.00342582 73.46185943 89.66638187 H 44.62385838 72.21842989 90.77043381 Br 46.61162412 77.05000025 87.86888500 C 48.44357172 75.07698278 89.84077553 H 48.75154972 75.63614061 88.94874456 H 48.73364579 75.66017841 90.72659593 H 49.01668998 74.14212920 89.84808293 NAME = C17H17N3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H17N3/c1-17(2)15(13-9-5-3-6-10-13)19-20-16(18-17)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,18,20) # SMILES : CC1(C)N=C(NN=C1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: ASISIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.27591144 17.80451581 17.00484901 C 9.00200597 18.53470528 15.41968523 H 9.06081640 17.61136475 14.84312185 C 11.53855467 19.25023356 20.99689697 C 12.21853692 18.57433143 22.12662092 C 13.23543602 17.62661067 21.93531196 H 13.53278271 17.32559126 20.92960225 H 7.93077177 19.31777135 19.84858244 C 12.43328375 18.27809272 24.52502428 H 12.11814390 18.53477421 25.53640575 C 11.82252890 18.89076502 23.43498949 H 11.02660685 19.62146751 23.56963048 C 8.24276106 19.60719460 14.94824590 H 7.70780696 19.52738651 14.00198038 C 8.17333645 20.78401927 15.69631425 H 7.59417570 21.63145180 15.32940694 C 8.84854140 20.88491568 16.91117594 H 8.80062294 21.81822661 17.47041373 C 9.61397370 19.81226586 17.39778115 C 10.37358995 19.90053462 18.66704759 N 11.58693899 19.44689687 18.62187728 N 12.25860367 19.41627405 19.82112007 H 13.17096218 18.98316230 19.73869375 N 10.31593450 19.64042245 21.09630280 C 9.78837966 20.44963147 19.97830939 C 10.23966940 21.91274301 20.18244706 H 9.92025277 22.25194369 21.17761417 H 9.79273233 22.57498707 19.42897719 H 11.33102631 22.00765626 20.11806955 C 8.25956817 20.34337282 20.05824404 H 7.74904657 21.01824787 19.36239585 H 7.95203838 20.59421072 21.08098725 C 13.84787351 17.01501083 23.02931144 H 14.62977407 16.27363584 22.86589178 C 13.45113947 17.34107275 24.32647143 H 13.93103914 16.86382731 25.18073998 NAME = C16H23NO2Si:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H23NO2Si/c1-20(2,3)15(19)13-10-9-12-7-5-4-6-8-14(18)16(12,13)11-17/h10,12H,4-9H2,1-3H3/t12-,16+/m0/s1 # SMILES : N#C[C@]12[C@@H](CCCCCC1=O)CC=C2C(=O)[Si](C)(C)C # Smarts: Unknown # Reference code: ATAKOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.39924614 51.14759700 42.82121395 C 46.83444077 49.35913085 45.13909943 H 46.73176111 48.48375588 45.79352367 H 46.42411642 49.09310368 44.15435722 H 46.21517601 50.16497271 45.55549472 H 49.62985704 47.60842011 44.97937654 H 48.59924322 47.71999766 47.21890122 C 49.30430147 47.81443221 49.38708017 H 49.71678101 46.79504215 49.40614005 H 48.35602608 47.77753446 49.95512682 C 48.75658009 51.40007597 43.82913227 H 49.79632225 51.74372518 43.75275876 C 49.71281377 48.50292810 44.34866305 H 50.76892581 48.80368709 44.33013838 H 49.42303840 48.22240236 43.32583898 C 49.27555219 50.51328254 46.70272257 C 49.40916683 49.61667244 47.86443766 C 49.05073360 48.32550237 48.00392034 C 50.28390169 48.85458884 49.97494431 H 51.28727884 48.59061864 49.60430000 C 49.94360079 50.17489842 49.19093432 C 48.86055771 50.91331745 49.83720151 C 51.24941690 51.00351528 48.98566998 C 51.40401644 52.31199896 49.70913361 H 50.43192138 52.80710929 49.82685959 H 52.04540673 52.94820112 49.08590011 C 52.08098939 52.12800807 51.08943424 H 53.08153223 51.69517257 50.93094462 H 52.24655260 53.14059663 51.48582946 C 51.33448458 51.31034956 52.16068773 H 50.27214315 51.59725920 52.18401466 H 51.74194179 51.63599086 53.12882196 C 51.46876950 49.76681957 52.11206597 H 52.41567234 49.49620059 51.61529661 H 51.57617086 49.41760925 53.14913587 C 50.31990860 48.94404092 51.49706342 H 50.41218984 47.91091403 51.86942248 H 49.35243870 49.31211250 51.87571398 N 47.97080445 51.44977698 50.36210671 O 52.14653619 50.49255258 48.34155379 O 49.59481382 51.70006003 46.84227611 Si 48.62727082 49.91586375 44.96369688 NAME = C4H12AsNO4S2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C4H12AsNO4S2/c1-5(2)6(11(3,7)8)12(4,9)10/h1-4H3 # SMILES : C[As](N(S(=O)(=O)C)S(=O)(=O)C)C # Smarts: Unknown # Reference code: YIDHOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 129, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 28.97608999 26.54783840 29.69243550 S 30.07771289 26.08022593 27.01693620 N 29.65294191 27.17407061 28.25283386 O 28.10546802 25.44009179 29.35517345 O 28.45162067 27.69039458 30.41025505 O 30.65933505 24.89894464 27.62128685 O 30.84065636 26.83397644 26.04227555 C 30.37870221 25.91098068 30.59548385 H 31.06400498 26.73959868 30.79943575 H 29.97808984 25.50168723 31.52984899 H 30.85447639 25.13294210 29.99140000 C 28.52219345 25.62812980 26.26476408 H 27.89147678 25.16049385 27.02620520 H 28.76994828 24.92344047 25.46263779 As 29.80376788 29.13979219 28.18696032 C 29.01692556 29.45139109 26.39916687 H 27.94811426 29.21289715 26.43747795 H 29.12831806 30.52711913 26.20724979 H 29.52254531 28.88121853 25.61444747 C 31.71100288 29.31464324 27.69396404 H 32.32148306 28.93411857 28.52074594 H 31.95708523 28.79168560 26.76706457 H 31.89436644 30.39318580 27.59013441 NAME = C37H30N4:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C37H30N4/c1-3-11-33(12-4-1)41(34-13-5-2-6-14-34)35-25-23-31(24-26-35)18-17-30-19-21-32(22-20-30)29-40(36-15-7-9-27-38-36)37-16-8-10-28-39-37/h1-28H,29H2/b18-17+ # SMILES : c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)/C=C/c1ccc(cc1)CN(c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: AYILAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.20931525 62.94520945 56.55259117 C 58.26045937 63.96937542 56.60322790 C 63.33869968 64.21202933 56.43179599 C 64.51747757 63.80040481 55.78053354 C 65.53915031 63.18484703 56.48488940 C 65.43763926 62.93762086 57.87103420 C 64.24469343 63.34309022 58.50329496 C 63.21999233 63.97320213 57.81032115 C 66.47641362 62.29600564 58.66113056 C 67.71485588 61.93561874 58.24882906 C 68.75120187 61.28579008 59.04077165 C 68.56376797 60.83620442 60.36308464 H 61.27508916 62.42399626 56.20189933 H 58.90943317 61.91303190 56.73458965 H 57.21947889 63.74471415 56.83258896 H 64.61840639 63.96420004 54.70829298 H 66.42745820 62.86685663 55.93928755 H 64.13297998 63.17277737 59.57548145 H 66.19736199 62.10860297 59.70200976 H 68.00761221 62.15216563 57.21737514 H 67.59407913 60.95224534 60.84714774 N 62.30016520 64.84122321 55.71126147 C 60.94603958 64.54863037 56.01186829 C 58.66123108 65.28446377 56.35616344 C 59.99259449 65.57766158 56.07061274 C 62.60647423 65.77430313 54.68959476 C 61.88727183 65.76883947 53.48344822 C 62.18567268 66.69275495 52.48502215 C 63.21164701 67.62417683 52.66205034 C 63.93297892 67.62630245 53.85832151 C 63.63150014 66.71716753 54.86941316 H 57.93336472 66.09487145 56.39962951 H 60.30410462 66.60561617 55.88925120 H 61.09424243 65.03643112 53.33756461 H 61.61936596 66.67410469 51.55367311 H 63.44627886 68.34105978 51.87609743 H 64.73045277 68.35304088 54.01424914 H 64.18773715 66.72985279 55.80589508 H 62.31738633 64.28534629 58.33401062 N 72.43252272 58.11099075 60.63704195 N 74.27094725 59.20531840 59.71029759 C 70.02130495 61.08142650 58.46278873 C 71.05376268 60.47107084 59.16560950 C 70.85672621 60.03488784 60.48220667 C 69.59560613 60.22254187 61.06304252 C 71.96805869 59.36735353 61.25663453 C 71.53089956 57.03660075 60.60187500 C 71.52501557 56.10586476 59.54277259 C 70.58100312 55.09024509 59.55698738 C 69.65385213 55.02585112 60.60165123 C 73.72474702 58.04401288 60.10917496 C 74.44177067 56.82784649 60.05669602 C 75.72669907 56.83497714 59.53715976 C 76.28979673 58.03806721 59.09841487 C 75.51985585 59.18973694 59.22841744 H 70.19310289 61.41897684 57.43893912 H 72.02923242 60.33087908 58.69839614 H 69.42244175 59.86188718 62.07782952 H 72.84513243 60.02123196 61.30513713 H 72.22796277 56.20148742 58.71780276 H 70.55220008 54.36590169 58.74272700 H 68.89321861 54.24832461 60.64406725 H 74.00431972 55.90992566 60.44339996 H 76.29792624 55.90719651 59.49667467 H 77.29661249 58.08333206 58.68744995 H 75.91841715 60.16155681 58.92596884 N 70.62778207 56.99506944 61.59347969 C 69.71771831 56.01409017 61.57971277 H 71.62889403 59.13919394 62.27434403 H 68.99946179 56.02612955 62.40359862 NAME = C33H32N2O7S:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C33H32N2O7S/c1-23-15-21-28(22-16-23)43(38,39)35-30(25-11-7-5-8-12-25)34(26-13-9-6-10-14-26)29(24-17-19-27(40-2)20-18-24)33(35,31(36)41-3)32(37)42-4/h5-22,29-30H,1-4H3/t29-,30+/m0/s1 # SMILES : COc1ccc(cc1)[C@@H]1N(c2ccccc2)[C@H](N(C1(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccc(cc1)C)c1ccccc1 # Smarts: Unknown # Reference code: BAHFUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.93214361 32.17310228 35.96953955 O 20.27670918 31.32465574 37.77017143 O 17.97192094 31.80935921 38.69925237 H 21.04592807 32.70010213 33.56603660 C 15.81005513 31.33414749 35.63271620 H 15.29523682 31.00966660 36.54485705 H 15.10888300 31.87943969 34.98852834 H 16.23766170 30.47660339 35.10679495 H 20.31003186 32.45238250 35.67955807 H 22.56314499 32.48801102 35.79094966 O 13.69156147 35.60037589 32.13234498 C 21.52392506 34.06629117 31.98088650 H 22.21995999 33.36906133 31.51393942 C 21.29065663 35.31672601 31.40281235 H 21.80262867 35.60682934 30.48623379 C 20.39015004 36.18508603 32.01791722 H 20.19398807 37.16620186 31.58479684 H 15.34770835 33.68955069 31.99175222 H 12.02940387 36.57922385 31.53981447 O 15.48870039 33.66266477 36.89310246 O 18.03097430 36.37505842 37.91881671 O 16.99024905 34.70651388 39.02161497 N 19.29418849 34.14952341 34.94174817 N 19.10059870 33.42094394 37.10178319 C 20.86667565 33.68880819 33.14672719 C 19.73568459 35.82325627 33.19486595 H 19.04194715 36.52349343 33.65350100 C 19.96095370 34.56388545 33.77691334 C 18.22004119 34.94804581 35.51215644 H 18.55948067 35.94741751 35.83619194 C 17.03747118 35.13961165 34.58536658 C 16.71472664 34.21576808 33.58132369 H 17.35632679 33.34946008 33.42817302 C 15.59759947 34.39861499 32.78015720 C 14.76919200 35.51533986 32.96753919 C 15.08683222 36.45311442 33.95784705 H 14.46796622 37.33250165 34.12062376 C 16.21870601 36.25726280 34.75012310 H 16.46169610 36.99108233 35.52011328 C 12.81576403 36.71201305 32.28934962 H 12.36229092 36.73098993 33.29315692 H 13.33520778 37.66614144 32.10551141 C 17.87129531 34.17512091 36.84713520 C 16.61213729 33.30866124 36.61459751 C 17.63075197 35.22791087 37.97120012 C 16.74668327 35.62278245 40.10982795 H 16.21862548 35.03509598 40.86510705 H 17.69329064 36.00787987 40.50712240 H 16.12532362 36.45810335 39.76613334 C 20.01954637 33.08691198 39.68636357 C 19.23146741 33.35678898 40.80473084 H 18.19193728 33.03756554 40.81355626 C 19.79581013 34.01640569 41.89576486 H 19.17898814 34.22187046 42.77202517 C 21.13973847 34.40976220 41.89059108 C 21.91700939 34.10011041 40.76306579 H 22.97146060 34.37897136 40.74125417 C 21.37303406 33.43820341 39.66885230 H 21.99547505 33.19151939 38.81217951 C 21.74137687 35.14367694 43.05783195 H 21.05915401 35.16561381 43.91604703 H 22.68208132 34.67732569 43.38127127 H 21.97489170 36.18453263 42.78874312 C 20.06896958 33.47846108 35.99033666 C 21.36654162 34.17919783 36.37013163 C 22.57574754 33.50305736 36.19014988 C 21.38115634 35.47286655 36.90759842 H 20.44921700 36.00880249 37.08453752 C 23.78695845 34.10164275 36.54190150 H 24.72236981 33.56022411 36.40083598 C 23.79476200 35.38980757 37.07694844 H 24.73731832 35.86177467 37.35450379 C 22.58874065 36.07295947 37.25652266 H 22.58833492 37.07740430 37.67982770 NAME = C11H7Cl2NO3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H7Cl2NO3/c1-16-11(15)6-5-17-14-10(6)9-7(12)3-2-4-8(9)13/h2-5H,1H3 # SMILES : COC(=O)c1conc1c1c(Cl)cccc1Cl # Smarts: Unknown # Reference code: BAKTEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 60.72996091 44.96822477 54.36539562 O 61.78203302 41.11379662 56.63498261 O 60.75595251 40.83586652 54.62050315 N 61.36136991 45.27152983 55.59056776 C 61.61645757 44.10770836 56.15118084 C 61.17293628 43.01634083 55.33515797 C 60.63346656 43.63974984 54.24323988 C 61.28526080 41.58165406 55.62939899 C 60.82249878 39.40976457 54.82439255 H 60.16371320 43.26811907 53.33917965 H 61.86463739 39.08288486 54.92570142 H 60.36502306 38.96838574 53.93499952 H 60.26839140 39.12301127 55.72660396 Cl 59.81123908 44.08022981 58.58953585 C 62.28565789 44.05189829 57.46802498 C 61.54630176 44.03732806 58.66080221 C 62.16674984 43.97414925 59.90678172 C 63.55691508 43.91766970 59.97088373 C 64.32373246 43.91857468 58.80816533 C 63.68343923 43.98220448 57.57230703 H 61.55983383 43.96585439 60.80932055 H 64.04986689 43.86741359 60.94106747 H 65.40938936 43.86661511 58.84866577 NAME = C17H16BrN3O4:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H16BrN3O4/c1-10-14(9-19)16(12-4-3-5-13(8-12)21(23)24)15(11(2)20-10)17(22)25-7-6-18/h3-5,8,16,20H,6-7H2,1-2H3/t16-/m1/s1 # SMILES : BrCCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C#N)C # Smarts: Unknown # Reference code: BANKUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 3.71900863 10.16683452 20.09678882 C 6.30036994 11.64628292 17.88095290 H 7.31204468 11.25606394 17.69220118 H 6.03351104 12.30410766 17.04029516 H 5.60596344 10.80100661 17.89067546 N 7.11101803 13.46834194 19.28799575 H 7.69353295 13.68847029 18.48918725 C 7.02416313 14.42495880 20.28657758 C 7.85792347 15.64458946 20.01659489 H 8.57421066 15.44530590 19.20795152 H 7.22899797 16.49184419 19.71251429 C 5.43848339 12.08996394 20.22466111 C 6.25454625 12.38674294 19.17781970 Br 8.88824509 18.45054107 22.93094967 H 8.41157192 15.96669452 20.90288770 C 6.20940030 14.18515177 21.35901509 C 5.91019425 15.13665576 22.43430198 O 5.19611251 14.87227319 23.38993372 O 6.48423173 16.37074052 22.27620488 C 6.26211513 17.28267771 23.36469156 H 6.64625114 16.85069289 24.29905782 H 5.17959937 17.44764919 23.49373244 C 6.92510995 18.59195251 23.02937480 H 6.72299143 19.33432341 23.80711936 H 6.60880079 18.97693452 22.05523766 C 5.53428175 12.83186819 21.55095477 H 4.51807417 13.01352421 21.92755908 C 6.24032008 11.98079522 22.60615509 C 5.54773994 11.56542464 23.74365578 H 4.51142201 11.85233893 23.90777356 C 6.20249866 10.78409040 24.69145635 C 7.53256628 10.39817777 24.54873133 H 7.99990279 9.78809788 25.31759804 C 8.22017681 10.81648529 23.41167019 H 9.26212722 10.52915741 23.27493097 C 7.58011365 11.59995608 22.45117339 H 8.13493101 11.91973784 21.56849847 N 5.45868285 10.35272496 25.89979480 O 6.06582301 9.66972795 26.72823348 O 4.28246689 10.70298252 26.00182588 NAME = C8H10N2OS:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H10N2OS/c1-6(9-10-7(2)11)8-4-3-5-12-8/h3-5H,1-2H3,(H,10,11)/b9-6+ # SMILES : CC(=O)N/N=C(/c1cccs1)\C # Smarts: Unknown # Reference code: YIFWOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.28429162 36.83784696 34.10966382 N 25.42396518 37.76184414 34.58725885 C 28.99876211 33.82613576 32.29554871 C 28.38032035 33.99840412 31.08049022 H 28.66310601 33.45930846 30.17908894 C 27.33638030 34.95522407 31.13807219 H 26.73124967 35.22694630 30.27631264 C 27.16635709 35.50622513 32.39871476 C 26.21456342 36.50509246 32.85313393 C 25.21856675 37.09812144 31.89109014 H 25.34531148 38.18926842 31.81402120 H 25.32344470 36.68448768 30.88524744 H 24.18627568 36.90395804 32.22166530 H 24.71913014 38.21081499 33.99698083 O 24.61205373 39.01821735 36.27215957 C 25.42549575 38.17459630 35.91364985 C 26.45025826 37.53405293 36.81478777 H 26.33252558 37.95359476 37.81714327 H 26.31986358 36.44451512 36.84171327 H 27.46653769 37.71824955 36.44321880 H 29.82232582 33.16340168 32.54149111 NAME = C21H19NO2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H19NO2/c23-20-16-10-13-11-17(16)21(12-13)22(20)18-9-5-4-8-15(18)19(24-21)14-6-2-1-3-7-14/h1-9,13,16-17,19H,10-12H2/t13-,16+,17-,19-,21+/m1/s1 # SMILES : O=C1[C@H]2C[C@@H]3C[C@H]2[C@]2(N1c1ccccc1[C@H](O2)c1ccccc1)C3 # Smarts: Unknown # Reference code: BASKIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.48541509 36.28299172 28.77514631 O 30.96202531 36.85526209 24.47413639 C 31.55164510 35.84412955 27.82123723 C 30.19781573 36.57102984 27.97720729 H 30.31455887 37.60269597 28.32460225 C 29.68307021 36.40989860 26.52810708 H 28.92427237 37.13465110 26.21760315 C 30.92568169 36.54598735 25.65639336 C 31.15221619 34.33393815 27.92951532 H 31.49273347 33.93406436 28.89543513 H 31.59122810 33.72686332 27.12787877 C 29.60907988 34.39441176 27.89682682 H 29.12476536 33.45487897 28.18866103 C 29.14577382 34.93459954 26.52642454 H 29.52782989 34.35337148 25.67677943 H 28.04972499 34.93074416 26.46045049 C 29.34787527 35.60842459 28.80952918 H 29.72452541 35.47702966 29.83268314 H 28.29047291 35.90197983 28.85364160 C 33.35206987 36.04283879 26.13501016 C 33.81731920 36.15491589 24.81293712 H 33.10878818 36.40069165 24.02717997 C 35.16523044 35.95259227 24.53612719 H 35.51442735 36.03965446 23.50731688 C 36.06433082 35.64210165 25.55850791 H 37.11994424 35.48617752 25.33907096 C 35.60322959 35.54959045 26.86930157 H 36.30264554 35.33501310 27.67784259 C 34.25608787 35.75135671 27.17957624 C 33.77386909 35.65064760 28.61768697 H 33.67874936 34.58132811 28.89099268 C 34.70492049 36.30173562 29.61361534 C 35.32754646 35.53796064 30.60334467 H 35.12888584 34.46617363 30.65804683 C 35.81746427 38.27654749 30.46800983 C 34.95765061 37.67799590 29.55061580 H 34.47589144 38.27594067 28.77713951 C 36.19841313 36.13457493 31.51849745 H 36.68081693 35.52770533 32.28468643 C 36.44301802 37.50561467 31.45266217 H 37.11949261 37.97544457 32.16660027 H 36.00589029 39.34883856 30.41417620 NAME = C10H7N3O2S:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H7N3O2S/c14-13(15)8-4-3-7-12-10(8)16-9-5-1-2-6-11-9/h1-7H # SMILES : O=N(=O)c1cccnc1Sc1ccccn1 # Smarts: Unknown # Reference code: BAKRAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.02042776 28.32035495 27.25932697 H 17.97145010 28.48803493 27.50352613 H 19.26570624 30.15989497 26.13596044 S 21.86841106 25.48459068 27.82538853 O 23.24222309 23.42086128 28.65619624 C 22.61634120 26.03260679 29.32286740 O 24.62309711 23.20397683 30.34290190 N 23.81488450 23.84952764 29.66967141 C 23.49389987 25.21204796 30.07612441 C 24.07873073 25.70017369 31.24308616 H 24.75199081 25.04692310 31.79448153 N 21.71386924 27.87729303 26.62483712 C 21.01965887 27.00930569 27.36322105 C 19.67271886 27.17078369 27.70021578 C 19.73499301 29.24772473 26.50273972 C 21.07385144 28.97951918 26.21226902 H 21.66413401 29.67741762 25.61388989 N 22.33481118 27.27690062 29.74485537 C 23.78080312 26.98989870 31.65405923 C 22.89573134 27.73126733 30.86379382 H 24.21365906 27.41240037 32.55863409 H 22.61968030 28.75009823 31.14702048 NAME = C15H18N2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H18N2/c1-15(2,3)12-6-8-13(9-7-12)17-11-14-5-4-10-16-14/h4-11,16H,1-3H3/b17-11+ # SMILES : CC(c1ccc(cc1)/N=C/c1ccc[nH]1)(C)C # Smarts: Unknown # Reference code: BAWHEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.10580209 31.89110397 33.72635006 H 21.89150688 33.01850536 34.35809629 H 21.53534216 31.27605063 34.27797174 C 21.43769918 32.28994941 32.34223924 C 19.92433170 32.52307710 32.48326286 H 19.70032800 33.42005151 33.07723615 H 19.43071953 32.62489405 31.50681069 H 19.46580854 31.66598362 32.99527590 C 21.65198110 30.99690194 31.52360998 H 22.71634717 30.74620798 31.42680201 H 21.15060386 30.14695344 32.00895884 H 21.24089934 31.10427768 30.51061083 C 22.14621526 33.45818541 31.64302486 C 23.53675577 33.41802427 31.43242157 H 24.11260027 32.55546635 31.77002162 H 26.90140351 39.74797833 26.97911218 N 24.25700720 36.59680352 29.70612652 N 25.61828876 38.60001010 28.24732340 H 25.92203485 37.65171521 28.05633556 C 21.46721852 34.58922122 31.17139850 H 20.38657828 34.66237797 31.28229824 C 22.13482694 35.63786115 30.53932437 H 21.56341320 36.48310451 30.15406888 C 23.52636869 35.59406471 30.35118098 C 24.21157303 34.44753410 30.79071844 H 25.28803620 34.39261819 30.62912864 C 23.93326331 37.83838232 29.86066121 H 23.13971492 38.16400886 30.55463526 C 24.61340569 38.87916393 29.14723592 C 26.10139574 39.75622325 27.71045931 C 25.39625056 40.81709174 28.26790962 H 25.54905148 41.86581215 28.03993379 C 24.46039403 40.26840983 29.17229656 H 23.74518763 40.80873493 29.78338762 NAME = C14H10O2(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C14H10O2/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9,14H/t14-/m1/s1 # SMILES : O=C1[C@H](Oc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: YIHFOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.38713412 25.29993448 23.51386419 H 16.72987786 26.70927771 21.98850791 C 21.31643134 22.60526582 24.77888428 C 22.63978587 22.23110756 24.51358600 C 23.61315496 22.34562083 25.50474384 C 23.27391970 22.82875945 26.77006774 O 18.94398833 22.51958851 24.17307433 H 16.36090481 23.27422606 24.60159591 H 22.90898799 21.85878518 23.52499796 H 24.64009389 22.05156754 25.28841632 H 24.03444621 22.91213643 27.54617138 H 20.44131543 21.62167845 23.07052886 C 18.28339649 23.58784022 23.64846936 C 16.95237183 23.89485249 23.93072869 C 17.18625875 25.83277232 22.44611578 C 18.51056081 25.50928942 22.17301877 C 19.05474820 24.37473544 22.78388281 C 21.95552414 23.20026312 27.03672801 C 20.97938710 23.09409384 26.04540473 C 20.30233322 22.53696056 23.66684966 C 20.38200711 23.76393219 22.70390763 O 21.35788634 24.08072499 22.04945864 H 19.12325476 26.11174501 21.50261542 H 21.68236239 23.57584545 28.02288600 H 19.95025385 23.37955703 26.25745440 NAME = C29H42O10Si:GW5000.v0 # Number of atoms: 82 # Common name: Unknown # InChI=1S/C29H42O10Si/c1-15(30)35-21-14-34-17(3)37-25(21)27(36-16(2)31)24-19-13-18-11-10-12-20(33-7)22(18)26(23(19)28(32)38-24)39-40(8,9)29(4,5)6/h10-12,17,19,21,23-27H,13-14H2,1-9H3/t17-,19-,21+,23-,24-,25-,26-,27+/m0/s1 # SMILES : COc1cccc2c1[C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1[C@H](C2)[C@H](OC1=O)[C@H]([C@H]1O[C@@H](C)OC[C@H]1OC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: BEPLAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 3.21513596 31.02002637 28.18744062 O 10.66466550 27.25791185 33.21317334 O 13.55906932 27.78526609 32.93556773 C 9.00362267 28.19046810 28.64105034 C 6.64760592 27.30081150 29.01461340 C 5.28082229 27.53656063 29.13828755 C 4.76646435 28.83140975 29.05539001 C 7.51784224 28.37173746 28.79199753 C 11.25664724 28.54899462 33.05734592 C 12.64246570 28.59859695 33.70672465 C 14.74869648 28.35824759 32.59086546 C 15.54628581 27.43188040 31.71809231 H 9.30080101 27.17466750 28.93803089 H 9.27783734 28.30429785 27.58181596 H 7.04176201 26.28691309 29.08918172 H 4.59749702 26.70444719 29.30831925 H 9.37616469 27.90579425 31.17537631 H 11.84251618 28.07776040 31.02656203 H 10.53238304 24.79382878 34.11835938 H 8.92549470 25.56922190 34.22043310 H 10.97441953 29.93849300 23.84402135 H 10.55431980 29.75715418 25.56000206 H 9.63325242 28.88088624 24.31758164 H 15.23622029 27.60447065 30.67728945 H 15.35299002 26.38260161 31.96338761 O 11.86865671 26.79777086 35.17498253 C 12.54155278 28.05370131 35.12902723 C 10.58306085 26.88279986 34.58488063 C 9.92679393 25.52737232 34.66404931 H 12.01031758 28.79822455 35.75424428 H 13.53956119 27.89289553 35.55293119 H 9.99711197 27.66394071 35.11957661 H 9.84251192 25.21344685 35.71061279 Si 7.74391474 30.83907485 25.67327430 O 8.55399736 30.78946612 27.13985874 O 5.23019314 31.20753720 28.73587426 O 9.06072074 29.86970365 31.66992181 O 8.13120000 31.87874865 31.26941313 O 11.88657363 30.13352667 31.37836567 O 13.32162618 29.29135311 29.81872454 O 15.08334538 29.47892158 32.92262806 C 8.00361985 30.79944115 28.46112792 C 9.18855656 30.63919459 29.42964504 C 9.80377174 29.22669668 29.45815660 C 5.63710213 29.90756412 28.83987403 C 7.01829312 29.67806176 28.69945162 C 9.84662183 28.87658298 30.96862117 C 11.25630650 28.84210062 31.55503390 C 3.85323381 31.50151119 28.94565879 C 8.72716642 30.91510146 30.85650470 C 9.17521242 31.03449008 24.42116475 C 8.60965833 31.09278445 22.98981063 C 9.94932532 32.33268203 24.71772221 C 10.13202721 29.83328132 24.54831298 C 6.55709489 32.29578380 25.63816794 C 6.78495468 29.24930440 25.35898180 C 12.94088839 30.21515386 30.50768832 C 13.55966027 31.58113499 30.56417570 H 7.52542612 31.76787409 28.66046306 H 9.93461756 31.40215446 29.16591634 H 10.82474928 29.24814957 29.06228271 H 3.69611815 28.99191688 29.16106400 H 10.63175331 29.30884971 33.56637333 H 13.02043230 29.62922344 33.73006795 H 3.52543759 31.19448745 29.95078070 H 9.42806573 31.21726554 22.26101532 H 8.07171501 30.17349604 22.71707680 H 7.92135450 31.93916530 22.85044868 H 10.79885532 32.43815989 24.02208544 H 9.31894693 33.22550799 24.59808617 H 10.35187410 32.34018303 25.73978470 H 5.80211293 32.18134560 26.42786751 H 7.07731419 33.24857560 25.80317017 H 6.03226533 32.35429382 24.67454845 H 5.92134308 29.16402066 26.03083252 H 6.40950435 29.22477242 24.32608251 H 7.41228993 28.36149151 25.51256764 H 12.82031033 32.34943347 30.81256904 H 14.32178146 31.56708181 31.35715479 H 14.05161187 31.80235625 29.61271683 H 16.61084382 27.66595158 31.80883404 NAME = C48H42O4:GW5000.v0 # Number of atoms: 94 # Common name: Unknown # InChI=1S/C48H42O4/c1-48(2,3)33-24-42-40(31-12-20-36(51-6)21-13-31)27-44-38(29-8-16-34(49-4)17-9-29)26-39(30-10-18-35(50-5)19-11-30)45-28-41(43(25-33)46(42)47(44)45)32-14-22-37(52-7)23-15-32/h8-28H,1-7H3 # SMILES : COc1ccc(cc1)c1cc(c2ccc(cc2)OC)c2c3c1cc(c1ccc(cc1)OC)c1c3c(c(c2)c2ccc(cc2)OC)cc(c1)C(C)(C)C # Smarts: Unknown # Reference code: BERMES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.58967215 25.11423863 30.57406078 H 39.41604434 25.28233444 29.23158107 H 41.03515156 26.03564224 29.09703456 H 49.38163035 21.31941525 25.10272604 C 46.92918977 22.42010497 24.37626371 C 46.62003279 23.93384776 24.37263252 H 47.52460048 24.51651772 24.59396806 H 45.86135733 24.19723979 25.12095157 H 46.24331171 24.24631340 23.38791942 C 47.94602711 22.13071532 23.25986159 H 48.88015814 22.69234930 23.39817259 H 47.52322261 22.42769517 22.29028014 H 48.19692732 21.06263704 23.19781280 C 45.63735137 21.62826907 24.07322414 H 45.24311218 21.90130579 23.08371343 H 44.85177177 21.82914502 24.81340764 H 45.83297335 20.54716455 24.07694151 C 48.38234479 21.34512750 28.37245276 C 48.87868591 21.09096329 29.68354414 C 50.22364881 20.64188023 29.85273752 C 50.72706924 20.44882273 31.16561161 C 49.86445163 20.62653222 32.25103756 H 50.25106509 20.44937191 33.25561371 C 48.53031453 21.02266084 32.11198375 C 48.03166964 21.30281210 30.81385116 C 46.71675872 21.81367508 30.59091444 H 46.07590993 21.98767632 31.45385883 C 46.22381532 22.08222638 29.33965017 C 47.06282406 21.86479168 28.18174565 C 46.64121123 22.19804984 26.88718804 H 45.64955684 22.63202348 26.77254012 C 47.45284904 22.01570811 25.76202027 C 48.72183785 21.46947884 25.95283087 C 49.20433596 21.11786112 27.22637023 C 52.13277139 20.05719077 31.42339836 H 51.62211483 18.30736206 32.57109609 C 47.69381682 21.15302396 33.32905149 C 46.50024004 20.43473722 33.48104918 H 46.17223798 19.76877832 32.68263568 C 45.72703710 20.52987938 34.63935419 H 44.81192676 19.94655495 34.71548017 C 46.14418803 21.36385831 35.68419761 C 47.33889333 22.08597417 35.55379269 H 47.65061718 22.73394632 36.37226063 C 48.09738185 21.97637622 34.39619630 H 49.01738054 22.55444915 34.30414318 O 45.46676600 21.54025438 36.85922548 C 44.24362781 20.83295937 37.03116119 H 43.50219761 21.11313294 36.26572003 H 43.86957889 21.12059582 38.01876167 H 44.39834544 19.74227823 37.00528245 C 44.84065973 22.60253535 29.20074042 C 44.45814682 23.79332923 29.82759217 H 45.20145281 24.35891621 30.39019528 C 43.15341303 24.28598222 29.73951539 H 42.90387566 25.22061505 30.23723975 C 42.19449471 23.57544423 29.00883024 C 42.55769167 22.37622098 28.37745651 H 41.79818441 21.82645519 27.82255426 C 43.85888878 21.90382884 28.47240722 H 44.12113930 20.96294972 27.98784281 O 40.89089095 23.95874090 28.85113276 H 49.95566415 18.82636395 25.36538383 C 51.76795399 18.90238117 24.22499742 H 51.43539244 18.18203359 23.47836047 H 57.56214218 17.91246755 33.01938244 H 56.10804134 17.00206734 32.50582047 C 50.94701338 19.27185786 25.28032010 C 53.05559474 19.44731917 24.10778159 C 53.50568055 20.36084338 25.06762923 H 54.49713105 20.80391399 25.00248708 O 53.78382296 19.02382189 23.03032419 C 55.10059091 19.54163540 22.87630342 H 55.09376970 20.63621984 22.74931323 H 55.49974341 19.07588831 21.96981748 H 55.74227089 19.27903966 23.73271928 C 50.52243200 20.55472947 27.41358653 C 50.99333208 20.35081882 28.68674309 H 51.98053967 19.90931211 28.81603815 C 53.21128389 20.82468521 30.94260330 H 53.00845361 21.72362423 30.36015196 C 54.52581253 20.47607556 31.21631196 H 55.35608041 21.07980501 30.85145805 C 54.80857389 19.33626128 31.98355850 C 53.75307506 18.55952245 32.47558544 H 53.93974216 17.66699010 33.06894602 C 52.43557678 18.92816131 32.19421363 O 56.13441306 19.07479939 32.19329288 C 56.46877512 17.93225276 32.97353649 H 56.06349803 18.00641552 33.99547956 C 51.37754291 20.18977441 26.25761448 C 52.66659383 20.71818628 26.12615777 H 53.02242218 21.43872264 26.86325436 NAME = C29H36O8:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C29H36O8/c30-28-24-20-22-10-12-26(24)34-16-7-3-4-8-17-35-27-13-11-23(33-15-6-2-1-5-14-32-22)21-25(27)29(31)37-19-9-18-36-28/h10-13,20-21H,1-9,14-19H2 # SMILES : O=C1OCCCOC(=O)c2cc3OCCCCCCOc4cc1c(OCCCCCCOc2cc3)cc4 # Smarts: Unknown # Reference code: BILYIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.15535651 47.15994360 31.98614295 H 23.61391004 49.02773198 31.08844127 H 22.87397139 48.72422784 32.66216048 H 23.33836462 46.62538407 31.47160014 H 24.23259850 44.60209835 31.85213446 C 27.57549805 39.77686128 29.34246379 C 29.09616668 39.80644681 29.57840474 C 29.60818317 39.20971753 30.90020238 C 29.20175060 39.91315790 32.20330149 H 27.39081145 39.84174411 28.25948542 H 27.15165443 38.81277512 29.66969743 H 29.56275391 39.23078720 28.76458114 H 29.28643714 38.15722085 30.96608609 H 30.70899593 39.18020175 30.84982913 H 29.64432236 39.37042265 33.05274043 H 28.11289298 39.86417759 32.35398068 O 27.36636267 42.12984614 29.63391937 C 26.76607066 40.88610237 30.00699893 C 29.65306172 41.36408209 32.28674275 C 29.28424528 44.30163059 33.13787154 C 28.63615624 45.53388113 33.37384961 C 24.91375926 49.48291943 32.76154979 O 25.36774341 47.03761911 31.23581736 C 25.80932983 45.77713186 30.93256048 C 27.01885716 45.70640650 30.24046055 C 27.56868661 44.48510650 29.84346033 C 26.85756116 43.28723438 30.12283378 C 25.67253746 43.36289763 30.86030020 C 25.15209736 44.59166130 31.27140462 C 28.92562462 44.45576947 29.23780780 O 29.29880741 45.70197679 28.80723067 C 30.68034964 45.85591960 28.41690981 C 31.53938779 46.41872769 29.54813998 C 31.80914310 45.47975566 30.71510991 O 30.59666198 45.36069538 31.49369170 C 30.57123121 44.33352523 32.39413318 O 31.51700464 43.58759719 32.57003627 O 29.65468902 43.48443129 29.15816850 H 25.71922030 40.84998378 29.65693896 H 26.75784991 40.79922179 31.10543579 H 29.45311905 40.83841365 29.45126749 H 30.74533764 41.44671845 32.19907688 H 29.20713121 41.98478654 31.49654869 H 29.04840367 46.41699668 32.89642851 H 27.39366905 48.02702625 32.94676690 H 24.66272263 50.54782142 32.65087354 H 25.84054707 49.33605811 32.18826286 H 24.29472384 46.69710404 32.97908763 H 27.55766236 46.62611587 30.02923134 H 25.13234493 42.45589158 31.11969838 H 30.65745698 46.55999353 27.57562975 H 31.06486020 44.88759429 28.06951088 H 31.09777198 47.35588136 29.92019840 H 32.51415204 46.68592240 29.10879797 H 32.11523365 44.48026526 30.37790426 H 32.60487121 45.87668148 31.36337524 O 29.23976522 41.85981227 33.57932209 C 28.75863680 43.12622082 33.71683137 C 27.53114340 45.62151837 34.21244351 C 27.02876828 44.45310160 34.80517307 C 27.62974600 43.23491708 34.54785745 O 26.87817760 46.78261335 34.52981808 C 27.43409436 48.01229560 34.04982930 C 26.63264820 49.15619526 34.65510512 C 25.15340818 49.15904963 34.24964369 H 26.16004916 44.52374926 35.45917682 H 27.23777696 42.31654154 34.98289400 H 28.49240340 48.08342103 34.35395608 H 27.11329195 50.10029679 34.35097988 H 26.72082419 49.09833154 35.75051702 H 24.73539821 48.17272840 34.49864445 H 24.60820745 49.87861832 34.87741325 NAME = C14H8N2OS2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H8N2OS2/c15-9-11(8-10-4-3-7-17-10)18-14-16-12-5-1-2-6-13(12)19-14/h1-8H/b11-8+ # SMILES : N#C/C(=C\c1ccco1)/Sc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: BALYEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.23269085 20.53821247 20.71881430 C 12.98162985 20.20088174 20.19708984 C 12.94296990 19.49920395 18.99454053 C 14.12592709 19.13458034 18.32906203 C 15.37190139 19.46137687 18.85052797 C 15.43723252 20.16898581 20.05965395 H 12.06198215 20.47896239 20.70970818 H 11.97839282 19.22970043 18.56551535 H 14.06338027 18.58417231 17.39082442 H 16.29588995 19.17948283 18.34793970 S 14.61232008 21.40693280 22.17748910 O 15.81738435 22.95304296 27.04458634 N 16.16138183 19.95917542 25.60972916 C 16.32532949 21.18223007 21.80112654 C 16.79850627 22.12333896 24.34673907 C 16.67629601 23.40172100 24.81785237 C 16.21710084 23.85373926 26.08460760 C 16.07089988 25.13924538 26.57893134 C 15.55991938 25.01711064 27.89526934 C 15.42579099 23.67230415 28.12520321 C 16.44333921 20.95273957 25.06641573 H 16.97642801 24.19998678 24.13780729 H 16.30778772 26.05279598 26.04478022 H 15.32054815 25.81402442 28.58936912 H 15.08067722 23.09273053 28.97290365 S 17.60900337 21.87092571 22.78334436 NAME = C20H16:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C20H16/c1-2-4-10(5-3-1)11-6-8-12(9-7-11)20-17-14-13-15(17)19(20)16(13)18(14)20/h1-9,13-19H/t13-,14+,15-,16+,17+,18-,19+,20- # SMILES : c1ccc(cc1)c1ccc(cc1)[C@]12[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@H]42 # Smarts: Unknown # Reference code: BOBLIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.83428925 17.56675478 31.83628892 C 32.67682817 16.74713742 30.78644295 H 33.32548579 15.89997563 31.03269495 C 33.15403170 18.08838977 30.12962357 H 34.18674859 18.31621861 29.84910372 C 31.93076942 18.04326535 29.14664029 C 31.45090573 16.70306120 29.81010693 H 31.10616507 15.81647767 29.26943334 C 30.59709692 17.52159780 30.83575983 H 29.57529848 17.28941915 31.15180798 C 32.29990530 18.90964372 31.15650000 C 31.73780499 17.30025649 33.28671247 C 31.48265974 18.33518984 34.19983601 C 31.34130511 18.07684528 35.55983747 H 31.12062040 18.89951933 36.24077453 C 31.44929302 16.77102104 36.06709426 C 31.70695753 15.73592199 35.15220295 H 31.82846142 14.71580416 35.51793342 C 31.85028357 15.99567902 33.79285072 H 32.06581016 15.17226240 33.11058970 C 31.30256617 16.49636999 37.51315001 C 31.83202913 17.37478948 38.47449207 H 32.38263812 18.25699915 38.14700233 C 31.69225057 17.11667475 39.83698679 H 32.11965149 17.80802529 40.56364654 C 31.01989389 15.97280105 40.27147168 H 30.91069034 15.77049417 41.33678608 C 30.48888283 15.09015053 39.32896722 H 29.95361600 14.19861228 39.65656076 C 30.62845349 15.34912751 37.96664628 H 30.18617152 14.66673512 37.24036748 C 31.07471984 18.86021127 30.17929893 H 30.42721887 19.70794913 29.93584089 H 32.64666969 19.79613957 31.69775995 H 31.38637374 19.35930654 33.83684560 NAME = C13H6F5NO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H6F5NO/c14-8-9(15)11(17)13(12(18)10(8)16)19-5-6-3-1-2-4-7(6)20/h1-5,20H/b19-5+ # SMILES : Oc1ccccc1/C=N/c1c(F)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: BANGOM01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 26.60517840 29.07757053 24.31873689 F 22.01260281 29.88690205 25.01751970 F 22.53051523 30.71747946 27.57359757 F 25.07168210 30.73191142 28.51015401 O 28.61365569 29.49167181 29.16045217 N 27.19593514 29.91731004 27.03332115 C 25.93816129 29.94269867 26.44642174 C 25.62981983 29.52046021 25.13689299 C 24.32163091 29.49017918 24.65861170 C 23.26883812 29.89922728 25.47819571 C 23.53611145 30.32110174 26.78201240 C 24.84667535 30.32950958 27.25118088 C 28.29872426 30.14805135 26.37710081 C 29.57937700 30.06130992 27.02063171 C 29.69242050 29.72990329 28.40594327 C 30.96586900 29.65772347 28.99238161 C 32.09909380 29.90716817 28.23069582 C 32.00377445 30.23683136 26.86754269 C 30.75418206 30.31166000 26.27814988 H 28.29475161 30.43652407 25.31722513 H 31.03491557 29.40446640 30.04931668 H 33.08008395 29.84625804 28.70249029 H 32.90252527 30.43011870 26.28461426 H 30.65593840 30.56431745 25.22087291 H 27.81020275 29.60197985 28.55240563 NAME = C10H12N4O5:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H12N4O5/c1-4(15)17-5-3-16-8-7-6(5)14-9(11-12-13-14)10(2,18-7)19-8/h5-8H,3H2,1-2H3/t5-,6-,7-,8-,10-/m1/s1 # SMILES : CC(=O)O[C@@H]1CO[C@H]2[C@H]3[C@@H]1n1nnnc1[C@](O3)(O2)C # Smarts: Unknown # Reference code: BOYTOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 45.33219306 35.55623730 54.13147627 C 46.32835313 37.76261835 53.20334537 C 44.99558101 38.45825342 53.17401868 H 44.31937374 37.94819449 52.47902254 H 45.14281193 39.49650833 52.85828644 H 44.54675588 38.43684594 54.17308648 C 46.27218132 36.30617977 53.58595576 O 49.92147411 34.49919588 53.94925585 O 50.66311593 33.83898183 51.90516615 N 47.00454539 34.23924234 53.54902377 C 50.34309084 33.56084853 53.04106961 C 50.30427645 32.19234156 53.65276842 H 50.73326369 32.19833430 54.66137563 H 50.83388282 31.48453573 53.01036990 H 49.25117795 31.89042646 53.74555350 H 48.92319537 37.75398899 51.33998648 O 47.25879206 38.45473409 54.05669221 O 46.94612174 37.76932311 51.89589237 O 49.59355028 38.10809988 54.26928011 N 47.31248314 35.52272947 53.23454381 C 48.54939877 38.43547860 53.40699652 H 48.78123474 39.45518982 53.06907426 C 48.30791256 37.49016837 52.20648091 C 48.52045048 35.98270947 52.55985253 H 48.64634834 35.39097161 51.64486102 C 49.76591738 35.83817348 53.45659336 H 50.64600293 36.11732480 52.85736144 C 49.64833591 36.73738176 54.67890700 H 48.76787475 36.46894974 55.28447793 H 50.54113890 36.64788011 55.30644742 NAME = C33H41NO4S2:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C33H41NO4S2/c1-32(2,3)27-13-23-12-24-14-28(33(4,5)6)16-26(31(24)38-8)20-40-18-22-9-21(10-29(11-22)34(35)36)17-39-19-25(15-27)30(23)37-7/h9-11,13-16H,12,17-20H2,1-8H3 # SMILES : COc1c2CSCc3cc(CSCc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OC)cc(c3)N(=O)=O # Smarts: Unknown # Reference code: BURQOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.06834490 47.50313827 36.87895186 C 13.12464692 48.19343279 37.31530082 H 6.89485572 44.79400518 37.00417007 H 9.92683659 45.54081560 37.11805759 H 8.87240347 45.83756850 35.72177315 H 9.78712995 47.17903468 36.45248583 H 7.55722084 48.43949844 36.57717231 H 6.69862218 47.01700741 35.96592146 H 14.84270003 50.27199134 37.26122843 H 12.21923743 48.73292725 37.62759964 H 13.39849480 48.55795860 36.31600171 H 12.86822006 47.12964330 37.21591881 H 15.78479788 47.92750549 36.75802601 O 10.26331320 48.79978917 42.39861728 O 13.05390654 46.83514767 43.66565118 C 8.82777492 49.04033000 40.47406246 C 8.29128923 48.47538842 39.30582935 C 8.57400385 47.16932250 38.91156510 C 9.45150102 46.42745473 39.72152223 C 10.01800621 46.95003628 40.88042384 C 9.66772787 48.25650151 41.27192516 C 11.12334732 46.22187495 41.60666222 C 12.46616994 46.87683769 41.32209460 C 12.78355493 47.28424897 40.02229220 C 13.96367888 47.96734678 39.71363741 C 14.83622147 48.24744629 40.77053629 C 14.55951736 47.86912409 42.08691320 C 13.37181403 47.16422406 42.35268838 C 13.62131834 50.31942691 44.02704271 C 12.38038085 50.90233698 41.90097802 C 8.58119929 50.48757075 40.80056908 C 9.55227131 48.58329941 43.61970067 C 13.44734226 45.51177400 44.04573462 C 8.03394287 46.55752347 37.61177747 C 7.28144403 45.24692593 37.92827916 C 14.29709047 48.42209604 38.28564682 C 14.63384127 49.92953810 38.28451720 C 15.51737784 47.62085985 37.77956797 H 7.66322809 49.11064659 38.68308900 H 9.74375721 45.41845191 39.42504335 H 10.95966994 46.21791131 42.69090389 H 11.13693889 45.17097308 41.27907405 H 12.05257824 47.08689273 39.24066223 H 15.74808486 48.81856985 40.59123733 H 13.14681963 49.33236767 43.97796865 H 13.59559092 50.65648113 45.07047289 H 12.49144659 49.86671544 41.58669284 H 11.28756073 50.23704465 39.63674096 H 8.96475537 50.75016853 41.79232237 H 7.51080408 50.73234987 40.77052757 H 10.15701869 49.03796036 44.41212068 H 8.55868745 49.05993556 43.59430495 H 9.42478118 47.50914217 43.82911371 H 13.14182615 45.38346728 45.09008915 H 12.95256938 44.74933967 43.42286957 H 14.53850709 45.38044899 43.96277340 H 6.43101738 45.43703006 38.59712654 H 7.93031531 44.50713893 38.41500178 H 6.19477098 47.75497018 37.49620261 H 15.51536927 50.15848113 38.89626747 H 13.79711926 50.52046897 38.67898089 H 15.29991007 46.54404298 37.76805973 S 9.30926205 51.63583411 39.56640827 O 12.38474709 55.23973768 44.22895049 O 11.36346250 55.70052551 42.35327892 N 11.93355460 54.92505629 43.12423929 C 12.91229741 51.30215418 43.13736520 C 12.75881535 52.62915292 43.53790226 C 12.08730108 53.51600153 42.69645081 C 11.54329040 53.12300359 41.48094084 C 11.68622708 51.79057347 41.07637149 C 11.09456715 51.30993330 39.77485048 H 13.14551656 52.98763690 44.48972675 H 10.99863564 53.84604862 40.87742982 H 11.54454980 51.83637734 38.92031550 S 15.39481721 50.09583511 43.56805970 C 15.47086030 48.29459505 43.20330622 H 16.52495020 48.14525439 42.93270799 H 15.27433064 47.73852839 44.12549032 H 16.39578189 47.77814734 38.41946291 NAME = C6H9Cl2N3:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H9Cl2N3/c1-3(7)5-9-6(4(2)8)11-10-5/h3-4H,1-2H3,(H,9,10,11)/t3-,4-/m1/s1 # SMILES : C[C@H](c1[nH]nc(n1)[C@H](Cl)C)Cl # Smarts: Unknown # Reference code: CABQAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 32.04823045 37.74871602 42.43868510 H 31.59901953 36.84420560 42.34009682 N 32.97064388 38.17160878 41.54799517 C 33.30523928 39.36656065 42.03842302 C 31.86336669 38.66798651 43.41344388 C 30.92082070 38.55191450 44.57391624 H 31.50662424 38.52269427 45.50181879 Cl 33.40610446 41.44194838 40.29773354 N 32.65178231 39.71119139 43.18949998 C 34.30227647 40.26200408 41.38401637 H 34.73870411 40.90600473 42.15518312 C 29.91014710 39.68907181 44.61830951 H 30.45608002 40.64103358 44.65189163 H 29.27511759 39.60636484 45.50759265 H 29.27770862 39.68398846 43.72249069 H 34.91960125 38.91714170 39.80059138 H 35.94749188 38.88524203 41.25024859 H 36.05124731 40.26037635 40.11835208 C 35.36914154 39.53936794 40.58236309 NAME = C15H20FNO:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H20FNO/c1-9(18)17-14-11-8-6-5-7-10(11)12(13(14)16)15(2,3)4/h5-8,12-14H,1-4H3,(H,17,18)/t12-,13+,14-/m1/s1 # SMILES : CC(=O)N[C@@H]1c2ccccc2[C@H]([C@@H]1F)C(C)(C)C # Smarts: Unknown # Reference code: CAHBAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 56.77386388 53.36533349 41.40730958 C 55.64788757 55.32920675 42.44573545 H 54.23121857 52.94349492 42.16718521 H 55.21967640 51.96543854 43.26640388 H 57.04457249 52.30496801 41.48397191 H 56.07387853 53.46805110 40.56640360 H 57.68115194 53.93418159 41.15654421 H 54.95196898 55.35632481 41.59568805 F 57.63584916 55.11657852 45.87781794 O 54.40210505 52.53470121 47.97242299 N 56.50421856 53.27237932 47.47726870 C 56.63194812 54.35291101 45.22538299 C 56.38363544 53.07177779 46.05328165 C 57.35634572 52.08719912 45.44294005 C 57.79833966 50.87872907 45.97240738 C 57.81386896 52.55498827 44.20499732 C 57.18396021 53.89417292 43.85872703 C 54.90996655 52.99267986 43.02996014 C 55.47583767 53.00370849 48.34312943 C 55.75988381 53.31847649 49.79945410 H 57.34863514 53.71365657 47.82204959 H 55.75143487 55.00423985 45.17537316 H 55.34471043 52.73350441 45.90517476 H 57.43144119 50.53295999 46.93954859 H 57.95824487 54.61799055 43.55749709 H 54.32500076 53.37746455 43.87682647 H 55.02448636 54.05335149 50.14989672 H 55.61744932 52.40583763 50.39095120 H 56.76919304 53.70871858 49.97931650 H 56.49513588 55.98729540 42.20517597 H 55.12259809 55.76078242 43.30795699 H 59.17262096 52.18048216 42.55828433 C 58.72939940 50.12893507 45.24966727 C 59.21440581 50.60014284 44.02605965 C 58.76441602 51.81461505 43.50003931 H 59.09091135 49.18060997 45.64711901 H 59.95951380 50.02043387 43.48114156 NAME = C14H18N4O5S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H18N4O5S/c1-18(2)5-15-14-16-8-6(13(22)17-14)4-24-12(8)11-10(21)9(20)7(3-19)23-11/h4-5,7,9-11,19-21H,3H2,1-2H3,(H,16,17,22)/b15-5+/t7-,9-,10-,11-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1scc2c1nc(/N=C/N(C)C)[nH]c2=O # Smarts: Unknown # Reference code: CAHRUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.88811793 34.84049002 43.45942725 O 32.88321788 30.99030318 38.17209322 N 31.96549736 32.75871584 39.30242976 H 31.67109691 32.11996773 40.03678947 N 30.99646735 34.35046529 40.65267866 C 32.66842764 34.57985263 37.46968373 C 33.02261655 33.20863888 37.23411254 C 33.71439171 33.03396373 36.05423402 H 34.10981798 32.11009634 35.64645577 C 32.65696607 32.19338849 38.21536583 C 31.65439609 34.09432277 39.47268314 H 30.50829775 34.27840939 42.94245063 O 35.21261503 39.15550829 33.61275855 H 36.12970542 39.33269651 33.35802187 C 35.09929602 39.33069278 35.02397381 H 35.20037341 40.39632955 35.30318207 H 35.87111614 38.75290625 35.56482069 N 29.77818152 35.90885383 41.87772399 C 29.01121344 37.14082882 41.90550636 H 29.04081356 37.61720010 40.91987151 H 29.43115737 37.83816091 42.64538667 H 27.96210771 36.94209759 42.17302791 H 30.33815371 35.78472394 43.90020459 O 33.62961804 37.42758096 35.26697428 N 31.99444199 35.01288752 38.59829505 C 33.72768832 38.85993567 35.46464267 H 32.95655218 39.36238502 34.85650404 C 32.87538953 36.89267254 36.34842197 H 31.79177803 37.09302279 36.20618090 C 33.09873040 35.42072932 36.45179253 C 30.34695599 35.47628651 40.74093146 H 30.21346322 36.14771836 39.88187453 S 33.92661253 34.52072373 35.24065969 O 32.17999171 39.80670432 37.08952218 H 31.77260708 39.41083514 37.88614036 O 32.47212171 37.71488509 38.67751931 H 32.20227160 36.75815779 38.80566236 C 33.42545270 39.13393112 36.95512420 H 34.22766633 39.72784925 37.42879898 C 33.34663504 37.71981484 37.56741487 H 34.35929041 37.37758328 37.84749261 NAME = C38H42N2O6:GW5000.v0 # Number of atoms: 88 # Common name: Unknown # InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1 # SMILES : COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C # Smarts: Unknown # Reference code: CAMXOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.95123200 24.59977831 35.13984631 H 23.16427697 25.50172118 34.17812956 H 20.92163678 30.46490948 34.89906800 O 21.13182251 28.64142439 36.83935409 O 22.21543338 26.49954944 35.75817636 C 23.24312887 29.85493179 36.72198188 H 22.77629068 30.73490289 37.16543234 C 22.46635976 28.72434285 36.49437594 C 23.04992100 27.56745416 35.93169175 H 23.57848596 24.90920643 35.82273980 C 20.37235545 30.70248968 35.80911338 C 20.41473131 29.82833242 36.89611123 C 19.69532295 30.11319721 38.05570373 H 19.72569039 29.40627066 38.88403125 H 19.67375049 32.59819296 35.09020596 O 23.35621922 33.86945717 36.67068925 H 23.24236593 36.86888206 39.52001489 C 16.72309716 34.90097515 39.48030822 H 16.09195790 34.65664024 40.34445979 H 16.19412560 34.56904925 38.57891271 H 16.82273070 36.00779561 39.42364001 N 18.00764534 34.22970191 39.61382858 C 18.86408945 34.45901327 38.43606204 H 18.77271657 35.52630386 38.12495451 C 18.64130874 34.59344341 40.87777769 H 17.89527377 34.45941884 41.67404386 H 18.94510831 35.66577830 40.89836760 C 19.85065515 33.71033415 41.13026900 H 19.51391165 32.67069909 41.27905999 H 20.35580474 34.01925362 42.05775318 C 22.15520733 33.46538585 40.13893045 H 22.49502564 33.15247542 41.12544822 C 23.05393705 33.50566610 39.07662813 C 22.58759163 33.93757978 37.81629011 C 21.25668755 34.28820177 37.66191693 H 20.94543155 34.60766001 36.66815935 C 18.35200678 33.59893107 37.23041942 H 17.26027102 33.51143920 37.31724118 H 18.53182558 34.15688484 36.30090946 C 19.66731049 31.89589624 35.92558680 C 18.97497072 31.30422613 38.14761615 H 18.43488715 31.54031354 39.06445290 C 20.80199704 33.79014424 39.96864866 C 20.33649949 34.19305567 38.71492690 C 18.98058187 32.23395650 37.09904092 C 25.04346764 31.19184158 33.15776168 H 25.64920970 30.70768427 32.37813334 H 24.37345349 30.43318347 33.57911639 C 25.36473065 31.17587242 36.56289552 H 26.44209981 30.98250847 36.65506709 C 24.40766112 27.59657216 35.60181574 H 24.87969075 26.71911023 35.16431955 C 25.17200407 28.74930003 35.81583536 H 26.22233062 28.75809326 35.52500182 C 24.60237363 29.89327900 36.37541903 N 25.91596489 31.71900592 34.19344761 H 24.09865233 32.20877956 35.14779371 C 26.91341763 32.62911821 33.64704941 H 26.45425189 33.44957154 33.04680186 H 27.55107787 32.05114548 32.95959053 C 27.75107495 33.25932674 34.75646786 H 28.53524633 33.89470851 34.32172162 H 24.42329130 31.97588923 32.66790565 O 26.57444393 37.32277535 37.40837190 O 24.02749207 36.35522980 37.71667593 C 25.17380482 32.18802432 35.38525562 H 28.25800046 32.46371633 35.32830023 C 27.22077072 35.31658092 36.15943117 H 28.22224975 35.69272805 35.95782612 C 26.31103408 36.08047940 36.89415274 C 25.00024109 35.60232602 37.10981489 C 24.64913129 34.35081777 36.58922822 H 25.03279468 31.66443122 37.48721413 C 27.86774900 37.86772955 37.18058119 H 27.86562722 38.85037495 37.66318284 H 28.07120610 37.99195062 36.10486998 H 28.65713000 37.24325968 37.62927602 C 24.23916472 36.71070270 39.09235154 H 24.83919311 37.62671864 39.17563237 H 24.73941362 35.89508271 39.63371743 C 24.85581139 32.64479166 40.39011403 H 25.90636527 32.39284941 40.21424844 H 24.30624096 31.73805147 40.68836727 H 24.79038370 33.39360697 41.19594812 C 26.84347104 34.07440154 35.63844209 C 25.55927014 33.57391458 35.85482238 O 24.37486266 33.16174903 39.15543548 NAME = C34H38:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C34H38/c1-21(2)27-15-13-23(5)33-29(17-25(7)31(33)19-27)11-9-10-12-30-18-26(8)32-20-28(22(3)4)16-14-24(6)34(30)32/h9-22H,1-8H3/b11-9+,12-10+ # SMILES : CC(c1ccc(c2c(c1)c(C)cc2/C=C/C=C/c1cc(c2c1c(C)ccc(c2)C(C)C)C)C)C # Smarts: Unknown # Reference code: CEBPAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.34965159 27.36355396 31.66612844 H 36.54834916 27.16593785 33.23288386 H 36.93962204 31.02019885 29.40889992 H 36.21408806 28.59417611 32.24059595 H 38.12152989 27.64418395 35.21325353 H 38.93389360 27.90145479 37.21373388 C 39.63251282 25.69710890 42.13469904 C 41.32458219 25.63794904 46.59830510 C 40.15735209 27.65942997 39.58572818 C 41.49658216 27.20353849 43.07453649 C 39.93210128 25.01274642 44.59808593 C 39.39692026 24.95141036 43.30916316 C 41.63266921 26.78804916 44.39079159 C 40.54108279 26.76556822 42.00400527 C 40.81374662 27.58812170 40.86325325 C 40.59523569 28.36177675 38.49327593 C 40.93538598 25.82058483 45.13364909 C 41.92805269 24.24925146 46.86809811 C 40.15610137 25.93770217 47.55167923 C 38.80274142 25.24365344 40.95321584 H 39.21270499 27.13487638 39.46082673 H 39.41645005 25.10219881 40.05553554 H 38.02082153 25.97645079 40.70621775 H 38.30203629 24.29563124 41.17819968 H 38.64122784 24.17228141 43.19001382 H 39.49154274 24.28691959 45.28757123 H 42.41516057 27.31244924 44.94793383 H 39.74753050 26.94115982 47.37417855 H 42.11174791 26.38064308 46.80539901 H 40.48516546 25.88110330 48.59888615 H 39.33592078 25.21642867 47.42483401 H 42.78262108 24.05387874 46.20704367 H 41.19012851 23.45082135 46.70356709 H 42.27362978 24.17045287 47.90857438 C 39.94504010 30.04019817 33.75321969 C 40.88858546 31.07994297 33.60565156 C 39.88635680 28.43795673 37.26082684 C 38.81085424 30.05370191 31.38780820 C 38.96398185 29.62878150 32.69560821 C 38.55625002 28.38889413 34.54887838 C 39.66586782 29.22495722 34.89511164 C 40.54985499 31.78811952 31.15371403 C 41.76339414 31.49380504 34.76900656 C 41.11928205 31.82370373 32.43314468 C 39.51634695 31.01389396 30.63636371 C 40.32478461 29.14329443 36.17020015 C 37.67410382 31.75637390 29.05142787 C 39.11302662 31.22865502 29.18141569 C 39.32603419 29.96541822 28.33034223 C 38.12818496 28.61441636 33.25491559 H 39.10498792 30.16791773 27.27288597 H 38.66863644 29.14510839 28.65300804 H 40.36212934 29.60960572 28.40252346 H 37.43477710 31.97668558 28.00153642 H 39.78365717 32.00737678 28.78417289 H 37.53535484 32.67567273 29.63536612 H 40.98890067 32.50397501 30.45216934 H 41.90137526 32.57853325 32.53651566 H 42.32002649 32.40508217 34.52474080 H 42.49952959 30.71518360 35.01552573 H 41.17276724 31.68663408 35.67306780 H 38.00383407 29.54620425 30.85168004 H 41.26925202 29.66672082 36.29846338 C 42.31614832 28.23101551 42.52408175 C 41.89840986 28.44611558 41.22161711 C 43.41197049 28.97047989 43.22607590 H 41.54819391 28.89763577 38.54003713 H 42.32316655 29.20210172 40.56342789 H 43.86319725 29.71443043 42.55800383 H 44.21673153 28.29856377 43.56133116 H 43.04761520 29.50624553 44.11603523 NAME = C20H17NO(3):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C20H17NO/c1-15-10-12-18(13-11-15)21-19-9-5-8-17(14-19)20(22)16-6-3-2-4-7-16/h2-14,21H,1H3 # SMILES : Cc1ccc(cc1)Nc1cccc(c1)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: CEBQIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 55.94544383 42.69878044 48.57224000 H 55.89181046 42.36483819 47.53438328 C 54.77738997 42.84887014 49.31210482 H 53.81923034 42.63453883 48.83548718 H 58.18152584 42.95796914 47.34669752 N 58.34147860 42.85800261 48.34214812 H 59.24319563 41.70835820 50.64479320 C 54.80627366 43.25483771 50.65342725 C 56.06079757 43.53175699 51.21111590 H 56.12183056 43.87660868 52.24499893 C 57.23933138 43.40461702 50.47936100 H 58.18772661 43.67671579 50.93850177 C 53.54357219 43.36745156 51.46562150 H 53.65554923 44.09044306 52.28396970 H 52.69330549 43.68494708 50.84775903 H 53.27247203 42.40138006 51.91933250 C 63.01958536 42.83903180 46.98042730 C 64.42776066 43.18489435 47.35721502 C 65.46029014 42.81394420 46.48195709 H 65.20324425 42.25683699 45.58161353 C 66.77946249 43.15463206 46.76411313 H 67.57728054 42.84728945 46.08797633 C 67.08075358 43.89692708 47.91026554 H 68.11327484 44.17165565 48.12659449 C 66.05768007 44.29191443 48.77364436 H 66.28774105 44.88563370 49.65828852 C 64.73776599 43.92899942 48.50608710 H 63.94062998 44.24545008 49.17795449 C 62.01073780 42.57110360 48.05594788 C 60.67232120 42.84894846 47.77070266 H 60.43019481 43.28157060 46.79866294 C 59.65563920 42.57643460 48.69945055 C 60.01299194 41.97830731 49.92521604 C 61.34757896 41.69443931 50.20263144 C 62.35730859 41.99607134 49.28960877 H 63.39406966 41.75379863 49.51477258 O 62.69687906 42.77622599 45.79626267 H 61.59922470 41.21335005 51.14797970 NAME = C18H20N2O2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C18H20N2O2/c1-13(15-9-5-7-11-17(15)21-3)19-20-14(2)16-10-6-8-12-18(16)22-4/h5-12H,1-4H3/b19-13+,20-14+ # SMILES : COc1ccccc1/C(=N/N=C(/c1ccccc1OC)\C)/C # Smarts: Unknown # Reference code: CEDNIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.66399440 12.18022098 34.01306598 C 30.15262743 14.24461917 33.66333232 H 29.51515521 14.59426224 34.47218890 C 30.06084480 17.01182376 34.16226614 H 30.35630855 16.61479512 35.14655774 H 28.99751817 16.78600619 33.98298063 H 32.44766368 12.97008095 30.82006844 C 31.07378018 12.40422910 32.39067550 H 31.14833331 11.33657456 32.18806812 C 37.80315231 17.98717787 26.75110334 H 38.40664775 18.36074521 25.92375241 C 37.09623291 16.79258140 26.62623596 H 37.14109140 16.21723643 25.70240677 O 36.82759074 18.94895927 30.18452546 O 30.88855515 16.50466296 33.12269585 N 34.35716845 15.89752831 29.69440794 N 33.67553000 15.20600542 30.63098131 C 36.97604527 18.25728965 29.01278276 C 37.74293080 18.72117517 27.93682859 H 38.28617225 19.66046115 28.01105224 C 36.33967593 16.33197356 27.70118303 H 35.78428501 15.39767056 27.62998518 C 36.26858724 17.03531871 28.91149078 C 35.46504821 16.48255387 30.02447443 C 32.49625695 15.61268682 30.98108809 C 31.71854184 14.69592455 31.84398664 C 31.79872225 13.31388431 31.62450569 C 30.88816669 15.15507827 32.89453512 C 37.52725529 20.17827315 30.33374244 H 37.27710148 20.54121314 31.33578773 H 37.20477908 20.92197547 29.58763600 H 38.61751661 20.03789477 30.26003534 C 35.94732787 16.52419704 31.44863942 H 35.68520101 15.56946056 31.92749122 H 35.44659786 17.31978809 32.01835352 H 37.02592626 16.69756873 31.51011695 C 31.91822729 16.90455250 30.47166072 H 32.24015551 17.03642176 29.42834788 H 32.29943687 17.76551308 31.03886048 H 30.82615567 16.91809039 30.53786892 H 30.20588404 18.09684566 34.15303720 NAME = C32H32O10:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C32H32O10/c1-21(33)39-28-27(42-32(30(36)37-4,41-23(3)35)29(28)40-22(2)34)20-38-31(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27-29H,20H2,1-4H3/t27-,28-,29+,32-/m1/s1 # SMILES : COC(=O)[C@]1(OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: CEDPEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.82816072 32.10330876 37.41424639 C 32.00674276 31.31134222 38.22509535 C 31.26788569 30.26131281 37.67725500 C 31.34607479 29.97720738 36.31472468 C 32.18258251 30.74641717 35.50287757 C 32.92007327 31.79548986 36.04863818 H 31.95046004 31.49452238 39.29577085 H 30.63693812 29.66181336 38.33341112 H 30.76984249 29.15630758 35.88766317 H 32.26780768 30.52603699 34.43847381 H 33.58143338 32.37029438 35.40070407 O 31.69718684 30.48906636 43.88997191 O 33.91897014 32.26844671 42.63088662 O 34.70144000 32.44498174 44.76870793 C 31.59765591 30.89309615 42.60478861 C 31.84516380 29.06546534 44.06522606 C 34.79567515 31.98945511 43.65211184 H 30.94911555 28.54628164 43.70375917 H 32.72076833 28.69924134 43.51503107 H 31.97183421 28.91649021 45.14057827 H 36.42891318 30.66024139 44.00164508 O 33.28945742 33.46311572 39.40670361 O 31.18575311 32.82870719 41.27408647 O 33.77675798 36.77634757 41.29462264 C 32.11196888 34.24371837 39.56719980 C 31.70301391 34.15481531 41.02190504 C 33.71010597 33.19896188 38.04647611 C 33.72737019 34.53771494 37.29708866 C 32.76494042 34.89206127 36.34583342 C 32.75705734 36.16913697 35.77910102 C 33.70387853 37.11568664 36.16652239 C 34.65360681 36.78083794 37.13509185 C 34.66311677 35.50601637 37.69386367 H 32.29606429 35.30054180 39.31278249 H 31.28491364 33.87151537 38.93986000 H 30.91224785 34.89818111 41.21972455 H 33.81689753 34.44227036 41.51640309 H 32.00616583 34.16969251 36.04936725 H 32.00021838 36.42331644 35.03673793 H 33.69714246 38.11256952 35.72560567 H 35.38564581 37.51857489 37.46326259 O 30.53026314 32.96704497 43.52278198 O 28.99448749 31.40159353 42.90797241 O 32.64562682 35.54616548 42.84035358 C 32.85426832 34.36732197 42.03340650 C 32.82012105 33.13803499 42.94526493 C 31.49361096 32.43515400 42.56386752 C 29.29171867 32.38032841 43.55417332 C 28.39356115 33.11977295 44.50820493 H 27.41504313 32.63437203 44.53908114 H 28.28405597 34.16437955 44.18955863 H 28.84059775 33.13052640 45.51056631 C 33.19454368 36.70175950 42.35523851 C 32.99019387 37.82868327 43.33141274 H 32.85302976 33.40108403 44.00746652 H 32.00338101 37.77180374 43.80366181 H 33.11997287 38.78498350 42.81788279 H 33.74366821 37.74961778 44.12768242 C 36.67638342 31.18620107 39.39039835 H 35.44432903 30.26346080 42.54455937 H 38.57212927 30.80114596 38.42556775 H 36.91620818 30.58463722 40.26742250 C 35.87305065 31.06801732 43.15365907 H 36.55899248 31.63579965 42.50984800 C 35.11200334 32.58508727 38.17820709 C 36.04726999 32.69516401 37.14256679 C 37.28578905 32.06018005 37.23020336 C 37.60619395 31.30127962 38.35580379 C 35.43724682 31.82146577 39.30624752 H 35.39291847 35.25852241 38.46401273 H 35.81162498 33.29082227 36.26114273 H 38.00232739 32.16197789 36.41497367 H 34.71310050 31.72495591 40.11270154 NAME = C28H24N2P2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C28H24N2P2/c1-5-13-23(14-6-1)21-31-27(29-25-17-9-3-10-18-25)32(22-24-15-7-2-8-16-24)28(31)30-26-19-11-4-12-20-26/h1-20H,21-22H2/b29-27-,30-28+/t31-,32- # SMILES : c1ccc(cc1)CP1/C(=N/c2ccccc2)/P(/C/1=N/c1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: CEFKED10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.64023730 44.37886633 34.35641814 C 36.46479737 45.26571796 35.04796229 H 32.99708927 44.81675298 38.30251241 H 33.60840153 43.82548097 33.87382769 H 36.08447439 43.57282581 33.77218392 P 35.87185924 44.23138503 38.96786600 C 31.01177446 45.08533492 41.06627574 C 31.47968905 44.62919270 39.83181240 C 32.64160802 45.16014195 39.27386206 C 36.16980909 43.67477853 40.74507611 H 30.10571244 44.66342464 41.49987695 H 30.93351678 43.85379410 39.29393607 H 35.16536631 43.58036000 41.18144803 C 35.91645527 46.30992471 35.80575708 C 34.52046493 46.44799919 35.84991921 C 33.69624702 45.55992129 35.15999269 H 36.38034167 48.23304567 36.69040562 H 34.07872001 47.25177689 36.44007587 H 32.61387974 45.68302659 35.20565347 C 35.49791226 46.05619836 39.03332147 N 34.50259135 46.75868672 39.41175405 C 33.34827523 46.17041425 39.95112964 C 32.85242058 46.65577098 41.17265542 C 31.70346474 46.10145588 41.73160526 H 33.38774943 47.46441614 41.66964120 H 31.33771710 46.47412469 42.68861914 H 35.42123386 45.74935440 42.34298820 C 37.47152440 44.83980164 38.31511278 N 38.46684529 44.13731329 37.93668015 C 39.62116140 44.72558576 37.39730453 C 40.11701604 44.24022902 36.17577876 C 41.26597188 44.79454410 35.61682891 H 39.58168718 43.43158386 35.67879298 H 41.63171952 44.42187528 34.65981503 H 37.54820280 45.14664559 35.00544606 C 37.05298138 44.58607528 41.54267717 C 38.44897172 44.44800080 41.49851504 C 39.27318964 45.33607873 42.18844152 H 36.58909499 42.66295432 40.65802863 H 38.89071664 43.64422310 40.90835839 H 40.35555691 45.21297344 42.14278073 P 37.09757742 46.66461497 38.38056825 C 41.95766218 45.81066505 36.28215842 C 41.48974760 46.26680728 37.51662176 C 40.32782863 45.73585806 38.07457211 C 36.79962757 47.22122146 36.60335815 H 42.86372422 46.23257531 35.84855721 H 42.03591989 47.04220588 38.05449808 H 37.80407034 47.31563999 36.16698622 C 38.71667373 46.37602541 42.93598668 C 37.32919935 46.51713370 42.99201607 C 36.50463929 45.63028204 42.30047195 H 39.97234738 46.07924704 39.04592175 H 39.36103512 47.07051909 43.47460647 H 36.88496227 47.32317422 43.57625028 NAME = C21H16OSe:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C21H16OSe/c1-22-17-10-12-18(13-11-17)23-21-19-8-4-2-6-15(19)14-16-7-3-5-9-20(16)21/h2-14H,1H3 # SMILES : COc1ccc(cc1)[Se]c1c2ccccc2cc2c1cccc2 # Smarts: Unknown # Reference code: CEKNAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 64.02034868 58.08438021 66.75403720 C 63.39163585 57.92082069 67.99184304 C 58.89998485 57.49541009 60.54798700 H 63.69735144 57.09447090 68.63695106 H 62.08772877 57.78111032 70.32453173 H 59.57553458 57.75269699 62.98677684 H 59.59479382 56.71326133 60.89413927 H 58.03935628 57.54713270 61.23421679 Se 62.08698197 61.55724117 65.21192189 O 59.54912337 58.75608028 60.42567417 C 62.60612568 60.05669600 66.32646555 C 63.63837726 59.18827059 65.89910726 C 62.38201932 58.78284912 68.42534338 C 61.74822078 58.60195232 69.69101130 C 60.73749335 59.43103458 70.10304792 C 60.29923169 60.48472095 69.25666126 C 60.88734142 60.69685394 68.03474995 C 61.95729969 59.87346297 67.56958888 C 61.28548645 60.59267622 63.74198098 C 61.32939479 61.17441286 62.46775762 C 60.73044271 60.54131017 61.38566984 C 60.09441617 59.30296239 61.55481881 C 60.05953052 58.71356236 62.82500429 C 60.64630839 59.36587933 63.91232104 H 60.26217273 59.28064216 71.07219753 H 59.48164520 61.12902262 69.58014157 H 60.54051615 61.50078937 67.38735453 H 61.84232107 62.12468190 62.31555503 H 60.75879397 60.98499281 60.39105670 H 60.60482667 58.90035789 64.89659316 C 65.66601384 57.35596508 65.11199301 C 65.04103176 57.18697224 66.32048205 H 66.44326771 56.66219772 64.79201357 H 65.31364702 56.35961412 66.97741356 C 64.32727027 59.33173926 64.65864595 C 65.30478407 58.44651851 64.27708599 H 64.06319877 60.16747375 64.01378238 H 65.81320324 58.58430238 63.32283456 NAME = C20H20N2O2(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C20H20N2O2/c1-4-21(5-2)20-15-9-7-6-8-14(15)18-19(23)16-11-10-13(24-3)12-17(16)22(18)20/h6-12H,4-5H2,1-3H3 # SMILES : COc1ccc2c(c1)n1c(N(CC)CC)c3c(c1C2=O)cccc3 # Smarts: Unknown # Reference code: CEKPOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.42560270 16.91004072 25.02702929 C 9.40766621 19.29447635 25.83062584 C 8.02027748 19.43479098 25.62137774 H 7.45472899 18.62844953 25.15679483 C 7.41024207 20.60801868 26.02301886 C 8.14450921 21.65447293 26.64091274 H 6.33858756 20.73594554 25.86992957 H 7.61983418 22.55592509 26.95644240 H 16.75476865 15.42383221 24.25971847 O 15.99769641 16.71273098 25.72914607 N 11.56197005 18.68252385 26.00815596 C 14.65386833 16.61392524 25.51524611 C 14.02162996 15.49982677 24.94358738 C 12.63248040 15.50309612 24.75341676 C 11.89184873 16.60540371 25.14282569 C 10.31006601 18.24516306 25.58924365 C 12.54932062 17.70745670 25.72701669 C 13.91546232 17.74743645 25.91953581 C 16.82037887 15.61475598 25.34223808 H 14.60040471 14.63181053 24.63755642 H 12.13300389 14.64878455 24.29628336 H 14.43196053 18.60420759 26.34347219 H 17.84328499 15.90770151 25.59757974 H 16.55512402 14.69852777 25.89256684 H 13.13952317 18.97779414 28.37270680 N 12.65075066 20.54595271 27.07310208 C 9.50618001 21.54758436 26.85073532 C 10.16446884 20.36863347 26.43657954 C 11.52031561 19.94545378 26.53711689 C 13.06697904 20.07384791 28.40698518 C 12.87922982 21.96501117 26.77541094 C 12.13656380 20.49237855 29.54899397 C 14.34069048 22.25013201 26.43052133 H 10.05423862 22.35634966 27.33269360 H 14.08790582 20.44068868 28.58623565 H 12.24685949 22.22264148 25.91689704 H 12.55897505 22.61431652 27.61111836 H 11.12195793 20.10354536 29.39215161 H 12.50821993 20.09710936 30.50429822 H 12.07126456 21.58441173 29.64574659 H 14.47096300 23.31284914 26.18377865 H 15.01339264 22.02421409 27.26874164 H 14.65805819 21.65076698 25.56762075 NAME = C10H12O4(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H,1-2H3/b4-3+,7-5+,8-6+ # SMILES : COC(=O)/C=C/C=C/C=C/C(=O)OC # Smarts: Unknown # Reference code: BASBIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.52970998 28.48893947 21.86451165 C 14.18287048 28.26683656 20.60940369 H 13.66503440 27.64974504 19.86868903 H 14.04133231 29.10479760 22.61018015 H 11.74778598 27.36425826 21.50107954 H 8.86999289 27.30496679 24.76589104 O 10.49457855 27.64945086 23.60312467 O 12.19985110 28.93256378 24.40049226 C 9.81177777 27.85350146 24.85385782 C 11.71183997 28.26150530 23.50761086 H 9.62274277 28.92137467 25.02173295 H 10.40883322 27.46481356 25.68854328 O 17.39028207 28.11189566 16.50569561 O 19.09564689 29.39465611 17.30344073 C 15.40536022 28.78074860 20.29532865 C 16.05887422 28.55800407 19.04051845 C 17.27276922 29.06007768 18.71185931 C 17.87794651 28.78339813 17.39844484 C 19.77891165 29.18976172 16.05309723 H 15.54747429 27.94166571 18.29507828 H 15.92320415 29.39789031 21.03598936 H 19.97142808 28.12208114 15.88785278 H 17.84080455 29.68258654 19.40403811 H 20.71894656 29.74152798 16.13951195 H 19.18041579 29.57435782 15.21757662 NAME = C37H45BrO7:GW5000.v0 # Number of atoms: 90 # Common name: Unknown # InChI=1S/C37H45BrO7/c1-22-17-18-35(4,5)30(39)20-29(42-33(40)26-13-15-27(38)16-14-26)23(2)19-28-31(43-34(41)25-11-9-8-10-12-25)24(3)21-37(28)32(22)44-36(6,7)45-37/h8-19,22,24,28-32,39H,20-21H2,1-7H3/b18-17+,23-19+/t22-,24-,28-,29+,30+,31-,32-,37+/m0/s1 # SMILES : Brc1ccc(cc1)C(=O)O[C@@H]1C[C@@H](O)C(C)(C)/C=C/[C@@H]([C@H]2[C@@]3([C@@H](/C=C/1\C)[C@@H](OC(=O)c1ccccc1)[C@H](C3)C)OC(O2)(C)C)C # Smarts: Unknown # Reference code: CENMAJ10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.94956267 35.12824635 24.86208770 H 29.73595431 32.76623722 23.21134661 H 29.03373512 35.37096982 27.21861131 H 28.89668792 36.35594674 28.68833779 H 33.76772145 27.34051761 28.25329816 O 32.59650087 32.40391290 25.86206624 O 34.37064199 31.14114338 25.18582998 O 36.26951989 33.13164435 28.18445327 O 37.62262176 31.82760582 26.89505235 O 37.81420628 36.61721131 26.46062360 O 30.96246821 37.18254236 27.14066263 O 31.77226544 35.06300091 27.43492940 C 30.74866598 34.48841348 25.25791940 C 31.46234876 33.68133289 24.16356292 C 32.81288459 33.37996008 24.81747953 C 33.19876475 34.72423141 25.46796529 C 34.32243179 34.64788415 26.45409574 C 35.60992572 34.37917736 26.18550742 C 36.58949240 34.29694657 27.34906873 C 36.55747162 35.49382126 28.30124059 C 37.16783263 36.80778875 27.72534221 C 36.18808906 38.03574997 27.69610262 C 35.11424748 37.82539454 26.65628004 C 33.78926841 37.91143197 26.80285480 C 32.80997243 37.80048715 25.66850873 C 31.62322695 36.83962559 25.91657807 C 31.84757913 35.29695726 26.02155584 C 30.69494773 32.46606504 23.65492585 C 36.16100527 34.09747654 24.81502170 C 37.00852654 39.27774822 27.27411923 C 35.62661159 38.28195678 29.10295501 C 32.24833226 39.19872149 25.33740530 C 33.44809405 31.34903906 25.95182067 C 33.07080898 30.46615211 27.09088912 C 32.13612695 30.86153402 28.05877124 C 31.79023968 29.98588953 29.08621857 C 32.36521079 28.71461126 29.14835607 C 33.30468058 28.32466073 28.19107547 C 33.66428230 29.19969504 27.17076213 C 36.85513102 31.95958746 27.83054961 C 36.45928005 30.85482411 28.74970533 C 35.51522182 31.02718389 29.77017174 C 36.74857624 28.53959818 29.41204830 C 37.06698184 29.60556419 28.57605300 C 30.93859268 36.05438209 28.03249193 C 31.55538796 36.43242891 29.37484253 H 37.13585273 36.35685761 25.81635186 H 30.29370553 33.78911229 25.97179439 H 31.68398583 34.34482120 23.30940476 H 33.57335360 32.99232611 24.13049923 H 33.49797861 35.36665463 24.62165936 H 34.02259532 34.79538557 27.49025206 H 37.60290368 34.14265844 26.96268769 H 37.11754456 35.20658762 29.20127732 H 35.52064430 35.65912744 28.62048080 H 37.99667412 37.10606674 28.38471906 H 35.49046303 37.62218857 25.64543393 H 33.35508625 38.14944042 27.77559982 H 33.34435595 37.43685469 24.77449868 H 30.91330518 37.01735286 25.08954045 H 31.26504316 31.92566294 22.88692458 H 30.48280429 31.76594523 24.47378818 H 35.57002986 34.57219756 24.01951535 H 37.20348408 34.43303187 24.72092219 H 36.16840898 33.01351228 24.62391586 H 37.82241120 39.46452181 27.99021968 H 36.36394465 40.16595385 27.24514724 H 37.45862548 39.14093451 26.28405228 H 35.04667829 39.21428348 29.13099565 H 34.97164237 37.47346045 29.45153466 H 36.44692476 38.38254523 29.82788463 H 31.55814834 39.15542381 24.48230399 H 33.06349835 39.89022542 25.09104049 H 31.69915115 39.60959882 26.19506919 H 31.69415290 31.85482684 28.00037659 H 31.06752760 30.29500983 29.84153515 H 32.09605670 28.03071225 29.95333538 H 34.40363797 28.92193846 26.42103529 H 35.02829058 31.99157105 29.89587273 H 37.21816013 27.56711217 29.27796321 H 37.79226460 29.48579686 27.77237262 H 29.45314906 34.66595048 28.80277194 H 31.50114531 35.58467120 30.06935273 H 32.60666701 36.70692512 29.23877335 H 31.01561552 37.27976831 29.81438501 Br 35.32791636 27.27439746 31.54668157 C 35.18666344 29.96950854 30.61259992 C 35.80927344 28.73679250 30.42365521 H 34.44183417 30.09500936 31.39520631 NAME = C18H19NO2S(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C18H19NO2S/c1-13-7-8-18-15(9-13)10-17-11-16(12-19(17)22(18,20)21)14-5-3-2-4-6-14/h2-9,16-17H,10-12H2,1H3/t16-,17-/m0/s1 # SMILES : Cc1ccc2c(c1)C[C@@H]1N(S2(=O)=O)C[C@H](C1)c1ccccc1 # Smarts: Unknown # Reference code: CEQJIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.30586916 17.90205337 30.34371515 C 32.21008504 19.83592977 30.69239621 H 31.91072772 20.53002526 29.89932228 C 32.73650916 18.17388605 28.78962804 C 32.32488625 17.01776224 28.11102687 H 31.66436864 16.30950079 28.61560696 C 32.73841717 16.76242576 26.80414728 H 32.40014052 15.85963329 26.29509544 H 31.58564981 20.89733800 36.56195809 H 32.75871917 17.59229929 32.19709228 H 31.48649983 19.92890189 31.51952892 H 31.61464900 18.76390958 37.77818461 H 32.07770068 22.14462513 34.45693160 O 32.75811251 22.40029941 31.87687948 H 35.15159556 18.77753436 30.72742449 C 33.57627216 17.66572991 26.14769465 H 33.89984746 17.47185419 25.12521235 C 33.99010259 18.82206912 26.80937955 H 34.64036245 19.53698914 26.30492140 C 33.57470706 19.07526593 28.11799435 H 33.90887353 19.98416193 28.61954583 C 33.43888878 20.64459887 33.73514112 C 32.55030138 21.18462956 34.66020889 C 32.27500689 20.47606547 35.82903060 C 32.85895260 19.22509743 36.06919064 C 33.72674452 18.69373574 35.10309397 H 34.17190317 17.70973435 35.26720381 C 34.04117440 19.38867339 33.93540993 C 34.96584100 18.85497532 32.87724456 H 35.88600842 19.45626348 32.86665438 H 35.25598648 17.81983637 33.10335618 C 34.33805933 18.88215928 31.46048021 C 33.28435281 17.78507954 31.24925797 H 33.73661526 16.84511466 30.91100153 C 32.57745415 18.47155576 37.34134066 H 33.35424659 18.67398394 38.09443064 H 32.56367614 17.38679195 37.17378752 N 33.59032861 20.14158258 31.14244888 O 35.18930173 21.79475042 32.15010572 S 33.78801424 21.42842132 32.18005236 NAME = C20H16(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C20H16/c1-3-17-13-15-5-9-19(17)11-7-16-6-10-20(12-8-15)18(4-2)14-16/h1-2,5-6,9-10,13-14H,7-8,11-12H2 # SMILES : C#Cc1cc2CCc3ccc(CCc1cc2)cc3C#C # Smarts: Unknown # Reference code: CIKBUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.34817934 30.76256399 22.24858222 H 52.43897823 27.27678545 23.22895074 C 48.22616706 31.89859267 22.49340867 H 48.29134909 32.82140160 23.08389719 H 47.96198130 32.18297921 21.46695859 C 49.55722184 31.19424801 22.53848823 C 49.87334769 30.14991578 21.63265874 C 50.79208070 29.15483627 22.01428989 H 50.90113133 28.28380953 21.36746808 C 51.40580542 29.17726798 23.26956779 C 47.57134974 28.54154961 23.01311835 H 47.03655062 28.45004995 22.06718277 C 48.48576873 27.55445051 23.37676630 H 48.64675153 26.70954883 22.70533193 C 49.14173188 29.99540180 20.42328715 C 48.50598437 29.85739429 19.39775143 H 47.96013731 29.74011086 18.48605006 C 51.87445343 27.90431817 23.93185302 H 52.54879179 28.15268824 24.76088755 H 46.45799294 31.63846677 23.78051903 C 50.67080408 27.01665953 24.51606106 H 50.60562206 26.09385062 23.92557252 H 50.93498983 26.73227297 25.54251114 C 49.33974930 27.72100420 24.47098150 C 49.02362345 28.76533643 25.37681100 C 48.10489045 29.76041593 24.99517986 H 47.99583982 30.63144267 25.64200167 C 47.49116573 29.73798424 23.73990195 C 51.32562140 30.37370261 23.99635139 H 51.86042052 30.46520228 24.94228697 C 50.41120241 31.36080170 23.63270344 H 50.25021961 32.20570339 24.30413781 C 49.75523927 28.91985039 26.58618260 C 50.39098678 29.05785789 27.61171831 H 50.93683383 29.17514130 28.52341968 NAME = C28H44N4O4:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C28H44N4O4/c1-29(2)25-5-9-27(10-6-25)31-13-17-33-21-23-35-19-15-32(16-20-36-24-22-34-18-14-31)28-11-7-26(8-12-28)30(3)4/h5-12H,13-24H2,1-4H3 # SMILES : CN(c1ccc(cc1)N1CCOCCOCCN(CCOCCOCC1)c1ccc(cc1)N(C)C)C # Smarts: Unknown # Reference code: CIKKEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.74742773 35.06290473 30.09557378 H 17.65348745 35.12255998 28.99392253 H 16.79684958 34.66632447 30.49312791 C 12.42505674 35.52189250 31.22297331 H 12.36340815 34.58455631 30.67447457 H 14.54192477 35.36564903 31.28254039 C 9.83048020 34.43690671 30.70765819 H 10.47560526 34.21714778 29.84607914 H 10.06158977 33.70104153 31.50451150 H 8.79479592 34.27990120 30.38577785 N 15.15671506 37.63045125 32.64096594 O 18.04007959 36.34751451 30.63330110 C 15.33281877 38.84888462 33.40534944 H 16.34310947 39.23551923 33.20710024 H 14.63432271 39.62381710 33.05344215 C 16.88818023 37.13446163 30.92240367 H 16.09926394 36.98438392 30.16435306 H 17.20657333 38.18508752 30.85552360 C 16.34571244 36.85314765 32.33551047 H 16.14532465 35.77912479 32.46496828 H 17.12112593 37.09704407 33.07029422 C 13.88513521 37.17455808 32.29595246 C 12.71183744 37.87694466 32.64358734 H 12.76556840 38.79568437 33.22361476 C 11.44511378 37.42446866 32.28446672 H 10.59159863 38.01987778 32.60094587 C 11.25639592 36.24034630 31.54524568 C 13.69117473 35.97502217 31.57874025 C 8.82605951 36.41139317 31.76682806 H 8.81240962 37.49907937 31.61308664 H 7.92017829 36.00592537 31.30217965 H 8.77156222 36.21945224 32.85795755 O 16.27514071 37.93296741 35.40408569 C 15.17499999 38.68773850 34.91718792 H 14.22665461 38.17115985 35.15383939 H 15.14551621 39.68834901 35.39599779 C 16.14763718 37.57394081 36.77105162 H 16.21059388 38.47160060 37.41830465 H 15.16976967 37.09017733 36.95429361 O 18.73160447 33.74423259 31.82197351 C 19.83174519 32.98946150 32.30887128 H 20.78009057 33.50604015 32.07221981 H 19.86122896 31.98885099 31.83006142 C 18.85910800 34.10325918 30.45500759 H 18.79615130 33.20559940 29.80775456 H 19.83697550 34.58702266 30.27176559 N 19.85003012 34.04674875 34.58509326 O 16.96666560 35.32968549 36.59275810 C 19.67392641 32.82831538 33.82070977 H 18.66363571 32.44168077 34.01895897 H 20.37242247 32.05338290 34.17261706 C 18.11856495 34.54273837 36.30365554 H 18.90748124 34.69281608 37.06170615 H 17.80017185 33.49211248 36.37053561 C 18.66103275 34.82405235 34.89054874 H 18.86142054 35.89807521 34.76109093 H 17.88561925 34.58015594 34.15576498 C 21.12160997 34.50264192 34.93010674 C 22.29490774 33.80025534 34.58247186 H 22.24117678 32.88151564 34.00244445 C 23.56163140 34.25273134 34.94159249 H 24.41514656 33.65732222 34.62511334 C 23.75034927 35.43685370 35.68081353 C 21.31557046 35.70217783 35.64731896 C 26.18068567 35.26580684 35.45923114 H 26.19433557 34.17812063 35.61297255 H 27.08656690 35.67127463 35.92387955 H 26.23518296 35.45774777 34.36810166 N 25.02146467 35.86279877 36.09266960 C 17.25931745 36.61429527 37.13048542 H 17.35325772 36.55464002 38.23213668 H 18.20989560 37.01087553 36.73293130 C 22.58168844 36.15530750 36.00308590 H 22.64333703 37.09264368 36.55158464 H 20.46482042 36.31155097 35.94351882 C 25.17626499 37.24029328 36.51840103 H 24.53113993 37.46005220 37.37998009 H 24.94515542 37.97615847 35.72154774 H 26.21194926 37.39729878 36.84028138 NAME = C19H24BrN:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H24BrN/c1-13(2)16-9-7-10-17(14(3)4)19(16)21-12-15-8-5-6-11-18(15)20/h5-11,13-14,21H,12H2,1-4H3 # SMILES : CC(c1cccc(c1NCc1ccccc1Br)C(C)C)C # Smarts: Unknown # Reference code: CIPVUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.29382651 35.12883293 24.25621767 H 30.39428607 35.35991471 23.68665008 C 31.90121575 36.13557065 25.00254225 H 31.48002311 37.14066455 25.01320573 C 31.11798944 32.73475864 23.43070537 H 31.25627028 31.78284429 23.97330023 C 31.78143659 32.59088215 22.04547919 H 31.63966807 33.51185463 21.46251090 H 32.86496188 32.42114205 22.11818965 H 31.34268320 31.75710199 21.47908702 C 29.60167028 32.91567900 23.28162958 H 29.34909214 33.77816418 22.64914246 H 29.16257541 32.02865972 22.80485740 H 29.11486243 33.05506517 24.25566801 C 37.10678098 30.13986704 25.90499151 H 37.90925575 30.15202822 25.16784829 C 37.28778079 29.49696391 27.12926910 H 38.22897383 28.99983430 27.36267871 C 36.25542550 29.49173222 28.06767445 H 36.37911615 28.99990082 29.03079894 C 35.05486912 30.12914398 27.76298871 C 34.84250940 30.78405070 26.54338967 C 35.89767375 30.77348826 25.62310051 H 35.74732640 31.29778773 24.67914613 C 33.53033056 31.47475891 26.22934293 H 33.27008890 32.14734447 27.05720388 H 32.72708518 30.71518208 26.22297147 C 32.97347542 33.54447669 24.99319959 C 33.05339614 35.84852366 25.72648652 H 33.54007373 36.64473725 26.29156786 C 33.62321650 34.57089125 25.72055124 C 34.94785713 34.33536849 26.43361036 H 35.27562878 33.31744851 26.19183770 C 36.04462294 35.27562160 25.90471730 H 35.83370839 36.32808430 26.14136585 H 37.01462728 35.02249629 26.35553515 H 36.14166270 35.19143434 24.81433114 N 33.52870608 32.23898618 24.98084964 H 33.15136719 31.68511079 24.22002459 Br 33.66826798 30.10003636 29.08647895 C 34.82446165 34.43499784 27.96318773 H 34.07774731 33.73353834 28.35920435 H 35.78582126 34.20653623 28.44435569 H 34.52434647 35.44540163 28.27644543 NAME = C33H42O4:GW5000.v0 # Number of atoms: 79 # Common name: Unknown # InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,35H,15,18-20H2,1-8H3/t25-,32+,33-/m0/s1 # SMILES : CC(=CC[C@@]12C[C@H](CC=C(C)C)C([C@](C2=O)(C(=O)[C]([C]1O)C(=O)c1ccccc1)CC=C(C)C)(C)C)C # Smarts: Unknown # Reference code: CLUSON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.58891318 38.28554959 44.06155489 C 30.28128422 39.28117220 44.75419933 C 27.81681894 39.19686901 39.38026539 C 25.55041502 38.70016373 40.40745383 H 27.93521908 37.84274702 42.74663918 H 29.90616266 37.24556979 44.13893507 H 31.14219362 39.02182283 45.36995198 H 27.68471867 38.43670898 38.59368942 H 28.33310607 38.69959827 40.21535219 H 25.32929305 37.91042571 39.67156796 H 24.59998702 39.14579349 40.72579429 H 25.99862184 38.19122099 41.27599087 H 27.24696238 44.31707497 37.48109490 C 26.19107242 44.88326438 41.85294124 C 28.31014084 42.35855648 43.85357176 C 28.77657400 40.95231149 43.85195027 C 28.08721856 39.95004428 43.15401870 C 29.86482945 40.60659050 44.66649377 C 29.45245676 43.93531149 38.98647016 C 27.33753386 45.05551126 38.28640425 C 26.86557599 42.16045609 39.13548063 C 26.99252895 44.18658923 42.92284600 C 26.09813122 41.01484236 39.73282345 C 26.48536042 39.72997984 39.82876173 C 29.15015375 46.79578381 40.10395878 C 29.69087989 47.60131519 41.24965551 C 29.27831322 48.80222203 41.69260779 C 28.15194574 49.59296564 41.08498260 C 29.93760863 49.45112312 42.87999194 C 24.86531060 45.43965263 42.42764148 C 27.72327986 43.01165755 42.69073574 C 23.99638677 44.39954083 43.07384741 C 23.64282998 44.30784328 44.36797039 C 24.05872373 45.26740958 45.44761065 C 22.76297087 43.17847103 44.83460351 C 28.02910268 42.62134981 41.30956811 C 27.22533234 43.27509968 40.15254823 C 28.10144872 44.47090462 39.49043131 C 28.34983604 45.55922234 40.58835413 C 27.05928134 46.03588239 41.26209548 C 25.96374741 43.93998444 40.67336528 H 27.23380267 40.21082759 42.53014017 H 30.38100969 41.38992875 45.21965247 H 29.32600071 43.06729897 38.32991226 H 30.11417058 43.63429313 39.80614880 H 29.96060924 44.70744652 38.39455954 H 27.88990124 45.90936364 37.87406051 H 26.32465664 45.39648077 38.53388252 H 26.24342047 42.61449698 38.35235332 H 27.78635314 41.80262337 38.66662316 H 27.61761786 44.12153468 44.68708866 H 25.09731447 41.26619722 40.09359813 H 28.48952084 39.97431661 39.00698462 H 28.51779488 47.41306008 39.45111927 H 29.99770292 46.46040594 39.48905067 H 30.51205820 47.12471970 41.79641937 H 27.70640828 49.11182962 40.20789140 H 28.49597026 50.59500387 40.78490000 H 27.35000201 49.75054436 41.82395495 H 29.20780328 49.64077629 43.68330627 H 25.10899799 46.25255926 43.12191751 H 24.32692721 45.88548934 41.57748581 H 23.61470063 43.63532611 42.39217221 H 23.17372178 45.69628196 45.94356747 H 24.68129823 46.09015070 45.08340450 H 24.62972400 44.74163918 46.22890448 H 22.49100031 42.50739798 44.01080530 H 21.83449852 43.55942715 45.28926850 H 23.26676923 42.58247140 45.61242722 H 28.97502700 45.07659370 41.35974759 H 27.30044611 46.73650582 42.07332997 H 26.43054648 46.58321042 40.54225784 O 28.36242249 42.98008498 44.95808375 O 26.98230508 44.75781014 44.09436817 O 28.93035717 41.83520681 41.03456514 O 24.87559368 43.82999676 40.13605238 H 30.74244368 48.82872513 43.28955117 H 30.36360354 50.43089781 42.61109018 NAME = C18H20N2(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H20N2/c1-5-13-7-3-12-20-16-10-2-6-14-8-4-11-19-15(9-1)17(13)18(14)16/h1-2,5-6,9-10,19-20H,3-4,7-8,11-12H2 # SMILES : C1CNc2cccc3c2c2c(C1)cccc2NCCC3 # Smarts: Unknown # Reference code: COBRIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.95799570 42.02350592 34.31197454 C 27.27547745 42.20826886 34.44294795 C 27.51717508 40.70688145 34.65804296 H 22.09056369 39.23521201 34.88214399 H 22.14665399 41.25302087 33.42353338 H 24.00928645 42.88992990 33.65074099 H 27.02255633 42.35588221 33.38049964 H 28.20501118 42.76669838 34.63358666 H 26.62366362 40.13885096 34.36787623 H 28.32181254 40.37019440 33.98966592 N 27.92237928 40.32334361 36.00337848 C 24.88980144 40.73530402 36.15181919 C 23.84963445 39.78993425 35.99088779 C 22.87181804 39.98556669 35.00404089 C 24.94924574 41.84668554 35.28106092 C 26.13391686 42.77405232 35.31981702 N 23.77365540 38.63815349 36.80799365 C 25.81030184 40.59998327 37.31917268 C 27.22120252 40.44542906 37.19716284 C 28.00084918 40.34988275 38.37188533 C 27.42700805 40.40183461 39.62898262 C 26.04746940 40.55504390 39.75566924 C 25.23815156 40.64965891 38.61960352 C 23.74353329 40.78575689 38.85492455 C 23.02612351 39.43190204 39.08829989 C 22.69310316 38.64459285 37.80994785 H 28.92480253 40.34882451 36.14724183 H 26.48671299 42.89931862 36.35276431 H 24.67019412 38.48823494 37.27219735 H 29.08198976 40.23170544 38.27114603 H 28.05820294 40.33252737 40.51520900 H 25.58975595 40.61183038 40.74372967 H 23.61002243 41.39654345 39.75884995 H 23.25958745 41.33228548 38.03406651 H 23.65886023 38.81712943 39.74821401 H 22.08831472 39.60519778 39.63941677 H 22.43767609 37.60608634 38.07023984 H 21.80674505 39.07441651 37.32368172 H 25.85284573 43.77061700 34.95195223 NAME = C38H32N2O4:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C38H32N2O4/c1-26-20-29-8-6-10-31(37(29)41)22-39-33-12-2-4-14-35(33)43-24-27-16-18-28(19-17-27)25-44-36-15-5-3-13-34(36)40-23-32-11-7-9-30(21-26)38(32)42/h2-19,22-23,41-42H,1,20-21,24-25H2/b39-22+,40-23+ # SMILES : C=C1Cc2cccc(c2O)/C=N/c2ccccc2OCc2ccc(COc3c(/N=C/c4c(c(C1)ccc4)O)cccc3)cc2 # Smarts: Unknown # Reference code: COQSOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.16227493 57.89961934 41.15548146 H 54.57328358 56.34707383 43.05230162 C 56.58503274 52.44069087 47.33438664 C 57.18905389 53.09805761 48.41880952 H 55.84595080 52.65930764 45.32120828 H 56.34073817 51.38185739 47.40460037 H 57.40927876 52.53902242 49.33015414 O 60.52691137 57.76385611 50.82964712 O 57.56270491 56.46992085 47.14315120 O 63.60587792 58.57869527 48.93473821 O 58.34642448 58.46233011 44.28323900 N 63.02013468 57.62009517 51.36398878 N 56.65597972 56.51557546 44.78769285 C 55.86736816 55.70547411 50.45170974 C 57.18450903 55.93819889 50.42019284 C 57.82381545 57.00198373 51.28713945 C 58.98493358 56.47705104 52.10334956 C 60.30577371 56.88068686 51.81396744 C 62.74865552 56.72395519 52.26527748 C 64.32288582 58.06011139 51.12648171 C 65.32521956 58.07225157 52.10839419 C 66.60797684 58.53887925 51.83293828 C 66.90491061 59.01050347 50.55594830 C 65.92139493 59.03435888 49.56471779 C 64.62651758 58.57686071 49.83816456 C 63.87844312 59.15393278 47.65933452 C 62.63864908 59.21312554 46.80498992 C 61.41329507 58.64937874 47.16731550 C 60.30995481 58.74074133 46.31246111 C 60.41655399 59.38877849 45.07826164 C 61.65000502 59.94319919 44.71429759 C 62.74328875 59.86322660 45.56832494 C 59.25232627 59.55623988 44.13661256 C 57.27913369 58.39551340 43.44124597 C 57.03042325 59.27989606 42.38755990 C 55.91603174 59.09232050 41.56414770 C 55.27956801 57.15009945 42.84031984 C 56.39202706 57.31018938 43.67663079 C 56.36387572 55.25348621 44.87165154 C 57.23728101 55.17452311 47.19654490 C 56.62767100 54.52103374 46.08255954 C 56.31049995 53.15069107 46.17815288 C 57.51981004 54.44979836 48.37578205 C 58.15025815 55.16968679 49.53241222 H 55.21450212 56.26818569 51.11956220 H 55.39793477 54.96564546 49.80415533 H 57.06294265 57.43265873 51.95378007 H 58.18792315 57.81329215 50.64022812 H 67.36448039 58.54887260 52.61649864 H 67.90352441 59.37928758 50.32336396 H 66.17509561 59.41353230 48.57830478 H 64.27897006 60.17459795 47.79264541 H 64.65589766 58.55821107 47.14620632 H 61.31049337 58.13883153 48.12314169 H 59.36707303 58.28655746 46.61233255 H 61.75681720 60.44242193 43.74938715 H 63.69483001 60.30458870 45.26444714 H 58.71655494 60.50187521 44.34342887 H 59.62480727 59.60360635 43.09938644 H 57.69721429 60.11842589 42.20066449 H 55.73185842 59.79417110 40.75119920 H 55.93409000 54.70067130 44.01960095 H 58.70330482 54.45146500 50.15904876 H 58.90134773 55.87865864 49.15151784 H 61.54243124 57.91835761 50.80975674 H 57.28896506 56.78251571 46.19589045 C 58.78157867 55.55118098 53.12595045 C 59.83985612 55.00702523 53.86662722 C 61.13737543 55.39393263 53.57473635 C 61.39553976 56.33341429 52.55721424 H 57.75824826 55.23526370 53.33853328 H 59.64123378 54.28572290 54.65785687 H 61.98034841 54.98067440 54.13158389 H 63.54762976 56.21678571 52.83060146 H 65.07651603 57.74169282 53.11667285 NAME = C14H19BrO6P2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H19BrO6P2/c1-4-18-22(16,19-5-2)14-10-11-9-12(15)7-8-13(11)21-23(14,17)20-6-3/h7-10H,4-6H2,1-3H3/t23-/m1/s1 # SMILES : CCOP(=O)(C1=Cc2cc(Br)ccc2O[P@]1(=O)OCC)OCC # Smarts: Unknown # Reference code: COSSAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.58896990 38.33368590 49.01611113 O 44.46009599 37.52750896 51.36316778 C 42.10432712 36.39228025 48.91844689 H 42.16000518 36.21048007 49.99856612 H 41.93553956 35.43176558 48.41167309 H 41.24524531 37.04396082 48.71279870 C 43.38915723 37.01828833 48.41540699 H 43.36008907 37.19861991 47.33254249 H 43.29196471 41.39771681 45.85623995 Br 42.17706635 43.35499606 56.11410095 O 44.37143655 41.51424285 48.28264557 O 44.04768601 42.83501459 50.38359132 C 43.79998539 40.44376814 51.95900207 H 43.57336685 39.58392344 52.59680285 C 42.94726928 41.39241315 47.99169542 H 42.47242751 40.76308591 48.75797040 H 42.51010473 42.39983635 48.04007357 C 43.66066423 42.91281956 51.69382804 C 43.52273037 41.75588936 52.49284130 C 42.91254437 44.30598745 53.51503183 H 42.67809924 45.28965929 53.91703563 C 44.32463800 40.20065010 50.72777056 C 43.35178477 44.17398215 52.20137419 H 43.46708520 45.04490757 51.55842891 C 43.07305751 41.90776076 53.81961998 H 42.96243453 41.02339137 54.44557207 C 42.77801741 43.16729065 54.31678598 C 42.80259848 40.77783443 46.61782364 H 41.73797628 40.69081407 46.36150927 H 43.24982204 39.77704745 46.59691810 O 46.01205160 38.46507952 49.47185201 C 47.25312528 38.52110475 50.24309961 H 47.41324091 37.53293332 50.69619306 H 44.25787163 36.38011410 48.63027671 C 48.36573887 38.91643423 49.29982008 H 48.45855525 38.19577570 48.47691360 H 49.31903052 38.94080039 49.84529428 P 44.92691759 41.58223056 49.76799297 O 46.38312713 41.79083390 49.81679903 H 47.14214102 39.26402441 51.04659380 H 48.17596325 39.91438103 48.88744128 NAME = C21H24N2O2(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H24N2O2/c1-4-23-18-13-9-8-12-17(18)21(3,20(23)25)14-19(24)22-15(2)16-10-6-5-7-11-16/h5-13,15H,4,14H2,1-3H3,(H,22,24)/t15-,21+/m1/s1 # SMILES : CCN1c2ccccc2[C@](C1=O)(C)CC(=O)N[C@@H](c1ccccc1)C # Smarts: Unknown # Reference code: CUNTEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.07633968 34.06469331 40.26813140 H 42.35801147 35.28124802 40.45456747 C 40.73583151 35.43304310 41.91543108 H 39.64750671 35.29484798 41.94776471 H 41.17805448 34.77224802 42.67587082 H 41.08322876 39.85145267 40.85825736 H 40.78469253 35.74551482 39.76818420 N 40.97067342 36.80879662 42.31708861 O 38.84888287 37.61745657 41.84374604 C 39.97592922 37.77509517 42.28195641 H 38.70994559 39.60863977 43.79400461 C 39.58233096 38.72031889 48.72904413 H 38.55415265 38.59278611 48.36981161 H 39.70581368 39.77069251 49.02927921 H 39.71524463 38.09142663 49.61913366 H 39.47131393 40.33421495 41.43928847 H 43.50355042 35.61424778 42.80959594 C 43.37072453 36.66624835 43.05753405 H 45.38784711 36.91973958 43.76439279 O 39.60130508 37.38391711 45.12597369 C 41.99148739 38.67730902 43.17315068 N 40.32885472 39.11980468 46.41596622 C 39.88911938 38.57455669 45.24319557 C 42.15739960 37.31894393 42.84736115 C 40.57717361 39.09072343 42.84043278 C 42.03574256 38.36038698 47.99237440 C 43.04738465 39.39797884 43.70686585 H 42.92628681 40.45119319 43.96506662 C 40.55831218 38.31965803 47.62211887 C 42.96192727 37.78584296 47.10799842 H 42.60904921 37.32444505 46.18444633 C 44.42898698 37.41017340 43.59551770 C 42.51171616 38.95769149 49.16466485 H 41.81597428 39.40741788 49.87243217 C 39.77159246 39.55000236 44.07859058 H 40.09692747 40.56119759 44.36549025 C 40.51299484 40.16548510 41.74175936 H 40.93727574 41.11238334 42.10196057 C 44.27864619 38.75956171 43.91577919 H 45.11338150 39.31429491 44.34135080 C 44.79019911 38.40301710 48.56604196 H 45.85687231 38.41646085 48.79011695 C 43.88004928 38.98058920 49.44965782 H 44.23179525 39.45003862 50.36863719 C 44.32450267 37.80465239 47.39201806 H 45.02480826 37.35124615 46.69102818 H 40.31747806 37.29439305 47.30251551 H 40.65345798 40.08019574 46.41446096 NAME = C19H19Br3N2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H19Br3N2/c1-10-6-12(19(3,4)5)7-11(2)16(10)18(24-23)17-14(21)8-13(20)9-15(17)22/h6-9H,1-5H3/b24-18+ # SMILES : [N][N][C](c1c(Br)cc(cc1Br)Br)c1c(C)cc(cc1C)C(C)(C)C # Smarts: Unknown # Reference code: DADSEH01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 126, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.81828362 22.17100607 29.29876379 H 18.29127899 22.70008097 27.68282399 C 19.05533727 24.91445762 29.05296596 H 18.64660617 24.62677030 30.03148516 H 18.20553016 25.06900882 28.37420490 N 25.80694975 22.72686570 31.29296784 N 26.81296548 22.72678616 30.74942436 C 24.20169118 21.22181504 29.33271833 H 23.71908504 20.59878625 28.57056936 H 24.49722028 20.57255989 30.16822039 H 25.12902095 21.61706228 28.88993302 C 19.98450520 23.83344799 28.47641786 C 23.45753770 23.00802064 31.00617400 C 23.26749428 22.31115055 29.78670136 C 22.15461519 22.61247540 29.00214933 H 22.03012897 22.05622825 28.07171605 C 21.19854242 23.56439534 29.37623206 C 21.40838569 24.23096867 30.58543330 H 20.69977816 24.98756411 30.91910568 C 22.51813840 23.98707462 31.40161197 H 19.76432130 21.72738808 27.86556176 C 20.47335700 24.30659061 27.08917818 H 21.10479997 23.55423802 26.59921704 H 21.06117659 25.23042015 27.17670450 H 19.61718871 24.50660185 26.42896235 H 19.56730923 25.88032055 29.16427263 Br 22.64022828 20.38531237 32.77488322 Br 24.39370943 21.61257702 37.97962643 Br 26.54553100 24.56530743 33.69597918 C 24.62854672 22.71858914 31.87176972 C 22.67315992 24.79354464 32.66396572 H 22.46065745 24.20075685 33.56605183 H 21.97888699 25.64223050 32.65965563 H 23.69188994 25.18975646 32.77095915 C 24.60151462 22.44869872 33.31961599 C 23.73620968 21.47924432 33.88156892 C 23.65137678 21.23449558 35.24942156 H 22.96727666 20.47988166 35.62782158 C 24.48071120 21.94635496 36.11085810 C 25.36890665 22.90074428 35.62667133 H 26.00514311 23.46736078 36.30093341 C 25.40078408 23.14786952 34.25670977 NAME = C10H10OS5:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H10OS5/c11-16-9-7-14-5-3-12-1-2-13-4-6-15-8-10-16/h1-10H/b2-1-,5-3-,6-4-,9-7-,10-8- # SMILES : O=[S@@]1/C=C\S/C=C\S/C=C\S/C=C\S/C=C\1 # Smarts: Unknown # Reference code: YIVJOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 27.26773125 39.94904835 42.34037237 C 27.19458725 41.86693699 44.76564507 H 27.49799310 42.61518263 44.03120230 C 25.08112554 41.43565099 43.07846368 H 24.14458101 41.93736918 42.83391493 C 25.77921888 40.83544250 42.09320312 H 25.42380000 40.90192630 41.06330051 C 27.42506948 39.09407137 40.82481328 H 26.50573342 38.91386868 40.26318344 C 28.59313921 38.57121457 40.41212810 H 28.67819761 37.95700515 39.51345059 H 30.34585157 36.56757135 41.79130677 H 30.21660435 36.80742635 44.25026848 S 30.17514838 38.95021502 41.16635642 S 30.02055788 39.21871036 44.43906868 S 27.71250047 40.29565962 46.94715299 C 30.22866128 37.54270391 42.26689662 C 30.18185281 37.68730724 43.60387221 C 29.87748794 38.66074898 46.09807633 H 30.59245875 37.89421769 46.40612990 C 29.01269404 39.13048278 47.02008638 H 29.06673415 38.70075195 48.02325615 C 28.10857320 41.36870932 45.62221016 H 29.13610766 41.73394661 45.58866236 O 31.20533058 38.75022657 40.10051374 NAME = C38H36O4:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C38H36O4/c1-37(2)29-9-17-33(18-10-29)39-25-5-7-27-41-35-21-13-31(14-22-35)38(3,4)32-15-23-36(24-16-32)42-28-8-6-26-40-34-19-11-30(37)12-20-34/h9-24H,25-28H2,1-4H3 # SMILES : CC1(C)c2ccc(cc2)OCC#CCOc2ccc(cc2)C(c2ccc(OCC#CCOc3ccc1cc3)cc2)(C)C # Smarts: Unknown # Reference code: DAGWOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.34093714 21.35642265 23.05398633 H 14.94493185 20.88247984 22.27931468 C 12.50130942 19.69494004 22.48782403 C 13.55286266 18.57577632 22.42287709 C 13.96297681 17.97295134 21.22662170 H 13.54790061 18.30139972 20.27501436 C 14.91184858 16.95345018 21.21200026 H 15.23037638 16.49830786 20.27479925 C 15.47825199 16.50175330 22.40706440 C 15.08103533 17.08314786 23.61717005 H 15.52153954 16.78154242 24.56474350 C 14.13240434 18.10410655 23.60754066 H 13.86060750 18.56584579 24.55766332 C 17.04012647 15.00717219 23.46951011 H 16.28228674 14.68175587 24.20448888 C 12.15209653 20.25907452 21.09241358 H 11.68342939 19.49751447 20.45329032 H 11.44003678 21.08691796 21.20398662 H 13.03709328 20.65070501 20.57433805 C 11.21016010 19.09291945 23.08503026 H 10.89459951 18.23578519 22.47635188 H 11.36159662 18.73333640 24.11106069 H 10.38685212 19.82122323 23.08920574 O 16.40550031 15.49362700 22.27985765 C 14.13518863 23.03204035 24.78153550 C 12.85570971 22.55587095 25.07583528 H 12.24978055 23.00062426 25.86258313 C 12.33400856 21.47729370 24.34858237 H 11.33513158 21.12791512 24.60573287 C 14.87658989 22.42203033 23.75894908 H 15.87702191 22.79556332 23.54371936 C 14.89811454 25.71515348 27.08773382 C 14.04873500 24.70071663 26.49416454 H 13.11332407 25.15353481 26.11727768 H 13.77289485 23.95346386 27.26059686 H 15.99252655 28.39159648 28.53357990 C 15.62482579 26.54422314 27.58952197 O 14.76193759 24.07071565 25.42211171 C 18.68056927 16.78884630 24.58751232 C 19.52994888 17.80328304 25.18108172 H 20.46535985 17.35046479 25.55796843 H 19.80578897 18.55053593 24.41464950 H 17.58615714 14.11240413 23.14166518 C 17.95385773 15.95977716 24.08572371 O 18.81674634 18.43328381 26.25313470 C 19.44349509 19.47195922 26.89371092 C 20.72297402 19.94812874 26.59941137 H 21.32890341 19.50337540 25.81266371 C 21.24467488 21.02670613 27.32666429 H 22.24355188 21.37608480 27.06951400 C 18.70209355 20.08196925 27.91629714 H 17.70166154 19.70843614 28.13152668 C 20.52364028 21.64893127 28.34537414 C 19.23774601 21.14757706 28.62125990 H 18.63375108 21.62151986 29.39593138 C 21.07737342 22.80905992 29.18742247 C 20.02582015 23.92822363 29.25236913 C 19.61570615 24.53104904 30.44862436 H 20.03078229 24.20260084 31.40023178 C 18.66683463 25.55055043 30.46324552 H 18.34830696 26.00569310 31.40044641 C 18.10043134 26.00224715 29.26818126 C 18.49764780 25.42085211 28.05807578 H 18.05714365 25.72245738 27.11050225 C 19.44627852 24.39989317 28.06770543 H 19.71807524 23.93815360 27.11758290 C 16.53855712 27.49682828 28.20573519 H 17.29639680 27.82224433 27.47075625 C 21.42658603 22.24492554 30.58283303 H 21.89525294 23.00648566 31.22195637 H 22.13864589 21.41708216 30.47126021 H 20.54158918 21.85329500 31.10090837 C 22.36852282 23.41108060 28.59021650 H 22.68408315 24.26821495 29.19889488 H 22.21708649 23.77066355 27.56418600 H 23.19183089 22.68277692 28.58604128 O 17.17318335 27.01037379 29.39538774 NAME = C19H3F15OSi:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H3F15OSi/c1-35-36(17-11(29)5(23)2(20)6(24)12(17)30,18-13(31)7(25)3(21)8(26)14(18)32)19-15(33)9(27)4(22)10(28)16(19)34/h1H3 # SMILES : CO[Si](c1c(F)c(F)c(c(c1F)F)F)(c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: DASCUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.45656393 20.04287775 36.46500072 F 29.99072459 21.09095185 33.04561101 F 29.62500813 18.80927341 34.45018743 F 29.27404897 18.91701359 37.15857039 H 26.84128125 24.14577655 32.32922641 F 30.81653840 25.81159874 31.66303253 Si 30.04205359 23.95312539 33.88232485 O 28.82907586 23.94923086 32.78355200 C 27.47023621 23.58390558 33.02955275 H 27.14966791 23.82364896 34.05416809 H 27.33300842 22.50722748 32.85246429 C 29.84533577 22.43542446 34.99771649 C 29.82043975 21.17900367 34.38150427 C 29.46261804 21.27449117 37.11990996 C 29.65163826 22.44360239 36.38170944 C 31.63532905 23.93508209 32.87039576 C 31.79043039 24.90362871 31.87261835 C 32.70989529 23.06239445 33.05733859 C 30.09851921 25.54607392 34.90144255 C 29.13635458 26.55691022 34.86487756 C 29.27728587 27.74722616 35.58008746 C 30.41355285 27.94616994 36.36487460 C 31.21700325 25.78453005 35.70395187 F 29.28061762 21.32305401 38.44609205 F 29.62996287 23.59910555 37.07458195 F 32.67527693 22.12079470 34.02052126 F 28.01382926 26.41837101 34.13359731 F 28.33416768 28.69722546 35.52364972 F 30.55926699 29.07971548 37.05595357 C 32.93026662 24.99413655 31.07699732 C 33.97405262 24.09059185 31.28349585 F 33.03859342 25.93442614 30.12896890 F 35.07669509 24.15928145 30.53290938 C 33.86710114 23.12109663 32.28134473 C 31.39665164 26.95589938 36.43198525 F 34.87556104 22.26330350 32.48636474 F 32.48339972 27.14252720 37.19239941 F 32.17398845 24.83410024 35.80032859 NAME = C33H35O2P:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C33H35O2P/c1-22-18-24(3)30(25(4)19-22)32(31-26(5)20-23(2)21-27(31)6)33(28-14-10-8-11-15-28)35-36(7,34)29-16-12-9-13-17-29/h8-21H,1-7H3/t36-/m0/s1 # SMILES : Cc1cc(C)c(c(c1)C)C(=C(c1ccccc1)O[P@](=O)(c1ccccc1)C)c1c(C)cc(cc1C)C # Smarts: Unknown # Reference code: DAWKUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.47621085 23.84289815 27.19791843 H 20.83377310 23.73930745 26.05665743 H 20.90914380 22.87673637 27.59773107 C 22.63639523 29.69207046 29.50566542 C 22.41651647 27.26489357 29.01138956 C 21.02438467 27.02872972 29.14914842 C 20.45710759 25.90997871 28.52524908 C 21.20387436 25.01177169 27.76753986 C 22.57397253 25.26094577 27.63916836 C 20.10024046 27.91282593 29.94493784 C 21.76396977 30.18287562 28.42675662 C 20.86236026 31.23679660 28.65751131 C 20.03009736 31.69877577 27.64044657 C 20.08859815 31.12702021 26.36849886 C 20.99634553 30.09413205 26.12025981 C 21.82794959 29.63014000 27.13485438 C 21.93844339 32.56261539 31.91019605 C 20.73448969 32.77812429 32.59282389 C 20.15803215 34.04911690 32.60826756 C 20.78096397 35.10730626 31.94473077 C 21.98184850 34.89613879 31.26167213 O 21.69076981 29.86919514 32.43962095 H 19.38549252 25.73834622 28.64930607 H 19.29363719 27.31242679 30.38527659 H 20.60555869 28.45818988 30.74862316 H 19.62708942 28.66587213 29.29621841 H 21.93699884 27.41632424 32.24396835 H 20.80144648 31.68987292 29.64467791 H 19.33094202 32.50966895 27.84514410 H 19.43837440 31.48961608 25.57242504 H 21.06383918 29.65228675 25.12613583 H 22.53758421 28.83179687 26.92794546 H 20.25478874 31.93760248 33.09430462 H 19.21876231 34.21217783 33.13671106 H 20.32901882 36.09923729 31.95533665 C 23.06468596 28.41636120 29.70864846 C 23.19234208 26.35572746 28.24353745 C 24.66722619 26.55055073 28.00198557 C 24.18658555 28.13923119 30.65498079 C 24.02030212 27.24662485 31.74640134 C 25.11001503 26.96947842 32.57534021 C 26.37424586 27.52963246 32.36791257 C 26.52031642 28.40741255 31.29475727 C 25.45815909 28.73126246 30.44200663 C 22.69055683 26.63310449 32.09030403 C 27.53445615 27.18086402 33.26149796 C 25.73849652 29.71289369 29.33407836 C 22.56066837 33.62851766 31.24362577 C 24.21855047 30.99392176 32.78397483 O 23.08809522 30.72000134 30.34397170 P 22.63857147 30.88645520 31.91461753 H 23.18630677 24.58279636 27.04023450 H 25.03022943 25.82195294 27.26714327 H 25.25934039 26.43048702 28.91902357 H 24.88785506 27.55391339 27.61289123 H 24.95826112 26.29415852 33.42027503 H 27.49584277 28.86172018 31.10645635 H 22.77007960 26.05026956 33.01581762 H 22.32400019 25.96641579 31.29888895 H 27.90196645 26.16448494 33.05378981 H 27.24766933 27.20753498 34.32177330 H 28.37456639 27.87182542 33.11828579 H 25.57516759 30.74589304 29.67591635 H 25.08499973 29.56946632 28.46697444 H 26.78165123 29.63261425 29.00356734 H 22.46397735 35.72058755 30.73644251 H 23.48552622 33.46326354 30.69038034 H 24.02570560 31.37492386 33.79436045 H 24.66408670 29.99500524 32.84589765 H 24.90765482 31.67204883 32.26635987 NAME = C30H42Si4:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C30H42Si4/c1-31(2,3)27-15-23-19-13-21-22(14-20(19)24(23)16-28(27)32(4,5)6)26-18-30(34(10,11)12)29(17-25(21)26)33(7,8)9/h13-18H,1-12H3 # SMILES : C[Si](c1cc2c3cc4c(cc3c2cc1[Si](C)(C)C)c1c4cc(c(c1)[Si](C)(C)C)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: DEDZUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.81962465 57.10846292 49.06594434 C 47.41660739 55.90617184 49.44413609 C 42.23581296 56.57192263 45.72175675 H 44.41328913 56.64235711 46.98768999 H 47.10684552 54.92910321 49.07734258 H 41.91392033 56.28077397 46.73101966 H 43.05836597 55.91100984 45.41791462 C 41.03541670 59.30156637 45.87716210 H 41.36060257 61.26244018 47.84666627 H 40.30960302 58.89689627 45.15643009 H 41.06559650 60.38638775 45.73823714 H 40.64893062 59.09747386 46.88527747 Si 43.67354227 61.78402376 46.97548789 Si 42.67941894 58.40890056 45.61364868 C 44.44753575 60.08234495 47.36560876 C 44.03755780 58.80854205 46.89543638 C 44.71944984 57.62407267 47.34522344 C 45.75322430 57.76398318 48.23192861 C 46.15615344 59.03563600 48.70943703 C 45.53558869 60.18583706 48.30139266 C 47.22486610 58.38721565 49.54609562 C 42.12255571 62.02940027 48.02310792 C 44.88153903 63.15261708 47.47610606 C 43.33127160 62.11007046 45.14638521 C 43.34936676 58.69763045 43.87258388 H 45.85533425 61.15925296 48.66956963 H 41.67363981 63.01266495 47.82128573 H 42.39144130 61.99423559 49.08827723 H 44.45422069 64.11824647 47.16887694 H 45.85641673 63.04874724 46.98028914 H 45.04951763 63.20410100 48.56002608 H 43.00650031 63.15583822 45.04196424 H 42.55821740 61.47997719 44.69647924 H 44.25278971 61.99010913 44.56005551 H 42.58445669 58.45531139 43.12075545 H 44.21267690 58.03987886 43.69889422 H 43.67823020 59.72924850 43.70620604 Si 52.00979212 52.71037624 52.91976704 Si 53.00391544 56.08549944 54.28160625 C 51.23579864 54.41205506 52.52964617 C 51.64577659 55.68585795 52.99981854 C 50.96388456 56.87032733 52.55003149 C 49.93011010 56.73041682 51.66332630 C 49.52718096 55.45876400 51.18581789 C 50.14774570 54.30856295 51.59386226 C 48.45846830 56.10718435 50.34915930 C 53.56077868 52.46499973 51.87214702 C 50.80179535 51.34178292 52.41914887 C 52.35206278 52.38432954 54.74886972 C 52.33396762 55.79676955 56.02267105 H 49.82800015 53.33514704 51.22568530 H 54.00969457 51.48173505 52.07396921 H 53.29189310 52.50016441 50.80697771 H 51.22911369 50.37615353 52.72637799 H 49.82691765 51.44565276 52.91496578 H 50.63381676 51.29029900 51.33522885 H 52.67683407 51.33856178 54.85329070 H 53.12511698 53.01442281 55.19877569 H 51.43054467 52.50429087 55.33519942 H 53.09887769 56.03908861 56.77449949 H 51.47065748 56.45452115 56.19636070 H 52.00510417 54.76515150 56.18904889 C 54.64791769 55.19283362 54.01809284 H 54.32273182 53.23195981 52.04858867 H 55.37373137 55.59750372 54.73882485 H 54.61773788 54.10801225 54.15701780 H 55.03440377 55.39692613 53.00997747 C 48.86370975 57.38593709 50.82931057 C 48.26672702 58.58822817 50.45111882 C 53.44752143 57.92247737 54.17349818 H 51.27004527 57.85204289 52.90756493 H 48.57648889 59.56529680 50.81791233 H 53.76941406 58.21362603 53.16423528 H 52.62496843 58.58339016 54.47734031 H 54.28655886 58.11486267 54.85791139 NAME = C30H38O6S2:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C30H38O6S2/c1-21-19-22(2)26(6)29(25(21)5)37(31,32)35-17-15-13-11-9-10-12-14-16-18-36-38(33,34)30-27(7)23(3)20-24(4)28(30)8/h19-20H,13-18H2,1-8H3 # SMILES : Cc1c(C)cc(c(c1S(OCCCC#CC#CCCCOS(c1c(C)c(C)cc(c1C)C)([O])[O])([O])[O])C)C # Smarts: Unknown # Reference code: DEMXIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.08012114 31.92686536 30.15898201 C 31.88411365 35.08753386 34.73496262 C 32.92673835 34.46942965 35.41756328 C 34.25207721 34.89430523 27.73440243 C 31.00431653 34.26299759 33.83499320 C 33.25308678 34.17086997 26.86351552 H 33.09597600 31.58247547 32.01042394 H 33.66506866 32.93673854 30.01276183 H 33.47212193 31.20245092 29.60029475 H 33.05772720 33.39193926 35.29664544 H 29.93887675 34.36140819 34.08683364 H 31.11686767 34.56264761 32.78195206 H 31.27155713 33.20177284 33.90675178 H 32.78801878 33.32463585 27.38084270 H 33.71952297 33.75479758 25.96212188 H 32.45890030 34.85188550 26.54844132 C 33.74599024 36.36015824 31.97758107 C 33.35786618 37.50400986 31.80189233 C 32.94206640 38.88475110 31.65688055 C 32.58652422 37.17707185 35.73178849 C 31.69707965 36.47545419 34.88073478 C 34.10012160 36.28832995 27.90535070 C 30.56574107 37.10326941 34.10684154 C 32.98802961 37.06937448 27.24874432 O 32.48424540 39.55437007 34.48065207 O 30.84440304 39.13470284 36.21735266 O 33.22266804 39.54139054 36.85687960 S 32.25141211 38.93551440 35.97429446 H 32.99313557 39.17748796 30.59525412 H 31.88539109 38.97987500 31.95258859 H 33.39756774 40.88091768 32.36236434 H 30.61734570 38.18923727 34.04797116 H 30.55357328 36.70247451 33.08469884 H 29.59848583 36.85265084 34.56786502 H 33.00383410 36.98058353 26.15338120 H 33.08171223 38.13428482 27.49389068 H 31.99461761 36.74009112 27.58674307 C 34.17979478 35.08784159 32.15407283 C 34.56791885 33.94398997 32.32976155 C 34.98371866 32.56324874 32.47477330 C 35.33926116 34.27092821 28.39986548 C 36.22870565 34.97254587 29.25091929 C 33.82566376 35.15967011 36.22630327 C 37.36004418 34.34473065 30.02481259 C 34.93775578 34.37862557 36.88290959 O 35.44153996 31.89362993 29.65100178 O 37.08138245 32.31329732 27.91430135 O 34.70311751 31.90660956 27.27477419 S 35.67437335 32.51248570 28.15735945 H 34.93264940 32.27051182 33.53639972 H 36.04039401 32.46812490 32.17906537 H 34.52821749 30.56708217 31.76928936 H 37.30843954 33.25876278 30.08368296 H 37.37221190 34.74552553 31.04695530 H 38.32729945 34.59534921 29.56378918 H 34.92195135 34.46741653 37.97827272 H 34.84407314 33.31371524 36.63776324 H 35.93116777 34.70790892 36.54491079 C 33.79496069 39.86459885 32.49516683 C 33.84566417 39.52113456 33.97267172 C 36.04167160 36.36046619 29.39669148 C 34.99904695 36.97857040 28.71409076 C 33.67370819 36.55369483 36.39725151 C 36.92146864 37.18500245 30.29666099 C 34.67269869 37.27713010 37.26813834 H 34.82980915 39.86552430 32.12122968 H 34.26071663 38.51126138 34.11889193 H 34.45366346 40.24554902 34.53135888 H 34.86805807 38.05606078 28.83500862 H 37.98690844 37.08659187 30.04482064 H 36.80891742 36.88535240 31.34970211 H 36.65422804 38.24622719 30.22490241 H 35.13776673 38.12336414 36.75081108 H 34.20626254 37.69320259 38.16953195 H 35.46688513 36.59611454 37.58321258 NAME = C14H22S4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H22S4/c1-5-15-11-9-13(17-7-3)14(18-8-4)10-12(11)16-6-2/h9-10H,5-8H2,1-4H3 # SMILES : CCSc1cc(SCC)c(cc1SCC)SCC # Smarts: Unknown # Reference code: REBZAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.50002929 6.36089681 19.01513247 C 12.37450247 8.19642699 18.70553046 H 11.71246459 7.37444538 19.01257290 H 12.70776346 8.73286181 19.60535980 C 11.65582199 9.14568682 17.75094376 H 11.30772583 8.62085540 16.85197378 S 14.07154788 5.12083258 22.89797240 C 14.60883440 5.31939561 21.22619688 C 14.03427964 6.22350590 20.32684532 H 13.21092734 6.84664070 20.66082899 C 12.59971007 6.18810349 23.01327238 H 11.87518856 5.88338279 22.24484347 H 12.89169338 7.23123517 22.82576370 C 12.00390143 6.04081446 24.41054797 H 12.72268015 6.33711705 25.18569543 H 11.11740787 6.68146907 24.50898030 H 11.69844823 5.00514992 24.60782809 H 12.31171866 9.96674485 17.43316459 H 10.78103890 9.58534184 18.24841350 H 17.88037612 0.91219442 22.37719643 H 19.41105589 1.29359742 21.56194752 S 16.12054690 5.75810669 16.91238862 C 15.58326038 5.55954365 18.58416414 C 16.15781515 4.65543337 19.48351570 H 16.98116744 4.03229857 19.14953203 C 17.59238471 4.69083578 16.79708864 H 18.31690623 4.99555647 17.56551756 H 17.30040141 3.64770409 16.98459732 C 18.18819336 4.83812481 15.39981305 H 17.46941463 4.54182222 14.62466559 H 19.07468691 4.19747020 15.30138072 H 18.49364655 5.87378934 15.20253294 S 16.36908761 3.37787519 21.96339968 C 15.69206550 4.51804246 20.79522855 C 17.81759231 2.68251228 21.10483056 H 18.47963019 3.50449388 20.79778812 H 17.48433132 2.14607746 20.20500122 C 18.53627279 1.73325245 22.05941726 H 18.88436895 2.25808387 22.95838724 NAME = C22H23N3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H23N3/c1-3-25-19-14-15-23-16-20(19)24(2)21(17-10-6-4-7-11-17)22(25)18-12-8-5-9-13-18/h4-16,21-22H,3H2,1-2H3/t21-,22+/m1/s1 # SMILES : CCN1[C@@H](c2ccccc2)[C@@H](c2ccccc2)N(c2c1ccnc2)C # Smarts: Unknown # Reference code: DIDJOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.01493963 49.10895956 40.65508223 C 28.17728193 48.26339477 39.93106341 H 27.09641287 48.37554562 40.01575991 C 28.71551083 47.27145462 39.10789520 H 28.05768165 46.60982443 38.54444849 C 30.10018286 47.13670468 39.00719811 H 30.53157166 46.37156371 38.36178459 C 30.93711238 47.99137401 39.72679798 H 32.02069907 47.89124236 39.63872745 C 31.45833035 49.26849024 42.83250397 H 31.92491151 48.27651009 42.71126112 C 30.12699137 49.05327006 43.53503369 C 27.64666413 48.60927093 44.77631154 H 26.68321755 48.43947128 45.25686944 C 28.35141498 47.54120058 44.21985689 H 27.94153589 46.53205085 44.26221876 C 29.58376889 47.76555871 43.60685199 H 30.12674998 46.93223958 43.15705862 C 30.64450413 51.85737536 40.14447814 H 31.53338514 52.19607107 39.57933681 H 30.10018682 51.13164099 39.53588647 H 29.98662557 52.72120440 40.30297452 N 32.67418642 54.22930727 42.88199811 N 30.99788426 51.24996324 41.42229343 N 32.37336231 50.08454592 43.61059255 C 31.95494608 53.41595828 42.09110131 H 31.45645665 53.90734356 41.25589110 C 31.80011596 52.03347421 42.27070425 C 32.48177741 51.43535307 43.37296674 C 31.35726748 49.83089957 41.38251428 H 32.37178629 49.70405064 40.94908638 H 28.58802145 49.87353190 41.30305488 C 29.42178549 50.11753032 44.11296239 H 29.83660395 51.12421632 44.08396477 C 28.18803210 49.89594683 44.72428000 H 27.64709584 50.73353006 45.16499624 C 32.99481621 49.44721965 44.76410684 H 32.36976743 48.58372983 45.03281608 C 34.43489419 48.99821045 44.50614836 H 34.85394092 48.51354651 45.39872604 H 34.47757832 48.27760484 43.67795839 C 33.25334922 52.28811995 44.18136975 H 33.81573671 51.89728397 45.02634052 C 33.30991186 53.65089546 43.90445861 H 33.90610252 54.30763203 44.54289368 H 32.94662580 50.12733524 45.62729014 H 35.07741122 49.84849514 44.24435729 NAME = C25H41NO4:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C25H41NO4/c1-15(27)18-6-7-19-17-5-4-16-12-22(28)21(26-8-10-30-11-9-26)14-24(16,2)20(17)13-23(29)25(18,19)3/h16-23,28-29H,4-14H2,1-3H3/t16-,17-,18+,19-,20-,21-,22-,23+,24-,25+/m0/s1 # SMILES : O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCOCC1)C)C[C@H]([C@]1([C@H]3CC[C@@H]1C(=O)C)C)O # Smarts: Unknown # Reference code: DINNUJ10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.47777573 26.99116663 23.18611244 C 18.34119439 25.22127440 25.07491235 C 17.04063542 24.52393242 25.52803037 C 17.35830414 23.04407071 25.86350332 C 18.52401125 22.91856218 26.83731634 C 19.78439894 23.60494817 26.30566518 C 21.02494679 23.34079630 27.15880282 C 22.27800119 23.90119678 26.48146282 C 22.13270775 25.38094112 26.09757234 C 20.83689668 25.63159218 25.28406633 C 19.56009936 25.11970854 26.02814935 C 20.74956990 27.08998200 24.80800961 C 21.99127346 27.59369259 24.06391991 C 23.26494563 27.39036320 24.91837446 C 23.32108597 25.87930856 25.27679678 C 24.74329912 25.66449793 25.81384862 C 24.62326820 27.50556025 24.15775592 C 23.27000408 28.31040383 26.15306612 C 19.32739143 25.92408464 27.32359041 C 16.06340379 26.61683615 26.35068448 C 15.41610338 27.29260504 27.55062111 C 14.44814473 25.28310694 28.20352094 C 15.08371688 24.56349986 27.01977605 N 16.34388348 25.20648357 26.63725170 O 14.19897789 26.65753169 27.93301952 O 17.72107411 22.33287130 24.66568250 H 18.13596284 26.26595339 24.81422798 H 18.62391164 24.73497232 24.12842296 H 16.36169115 24.50681068 24.63793538 H 16.47442087 22.55313945 26.29807272 H 16.98014428 22.40771623 24.04419373 H 18.72495287 21.84956589 27.00468992 H 18.21698085 23.34223724 27.80577458 H 19.98306080 23.15178356 25.31797927 H 21.13846394 22.25613508 27.31210041 H 20.90490068 23.77768716 28.16377832 H 22.47969203 23.31682451 25.56569871 H 23.15415313 23.76588107 27.13311747 H 22.08775541 25.96685229 27.03164101 H 20.92089672 24.99921098 24.37803990 H 20.56956867 27.77040303 25.65308708 H 19.89986838 27.22527704 24.12577717 H 23.26748683 25.34590890 24.30617903 H 25.07784598 24.62634339 25.69782320 H 24.79336056 25.89470113 26.88820927 H 22.43601929 28.09152038 26.82943736 H 24.19533494 28.21058288 26.73584406 H 18.45669996 25.55312921 27.87448579 H 20.19586969 25.89243848 27.99252688 H 19.13622846 26.98150383 27.09786031 H 15.39816876 26.72361127 25.46401154 H 16.99511991 27.14813386 26.12880267 H 16.12660254 27.28788571 28.40046491 H 15.16155939 28.33291293 27.31082099 H 13.47672417 24.83218713 28.44440558 H 15.11187715 25.18748807 29.08551453 H 15.26343081 23.52643901 27.32694414 H 14.36436030 24.54264746 26.16884478 C 25.10854139 28.88317019 23.72998748 O 21.72153607 28.93748939 23.69412013 O 24.33033489 29.77225255 23.39781410 H 22.58244200 29.35415968 23.46230842 H 23.17104876 29.35879167 25.84896729 H 27.12027766 28.29346096 23.17212054 C 25.61779417 26.65030902 24.99803497 H 26.33264936 26.12410603 24.35274735 H 26.21319237 27.28370885 25.66847345 C 26.59724201 29.12997674 23.65573005 H 26.78942375 30.06309771 23.11796518 H 27.01060158 29.20989773 24.67241609 NAME = C38H33NO6S:GW5000.v0 # Number of atoms: 79 # Common name: Unknown # InChI=1S/C38H33NO6S/c1-24-9-19-29(20-10-24)46(42,43)39-34-8-6-5-7-31(34)38(36(39)41)32(26-15-17-28(44-4)18-16-26)21-30-33(37(38,2)3)23-45-35(30)27-13-11-25(22-40)12-14-27/h5-22,33H,23H2,1-4H3/t33-,38-/m1/s1 # SMILES : COc1ccc(cc1)C1=CC2=C(OC[C@H]2C([C@@]21c1ccccc1N(C2=O)S(=O)(=O)c1ccc(cc1)C)(C)C)c1ccc(cc1)C=O # Smarts: Unknown # Reference code: DIVGUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.02864050 21.45113680 22.99886399 H 30.20601971 21.22929396 23.67468750 C 31.04105571 22.60800422 22.22718005 H 30.20399134 23.30328751 22.30000726 H 31.11049893 24.44123658 20.21991267 H 30.46456119 19.84281807 28.19058279 O 33.05642662 18.14876718 23.29571266 H 35.12924807 18.44295278 24.07628964 S 32.11764441 19.08489379 23.87103913 O 31.01640389 20.86384543 26.10198009 O 32.61132957 25.94971213 23.47428860 N 32.84334637 19.61100340 25.35317325 C 33.13631091 22.25667756 27.74595016 C 33.09892185 20.76107483 27.43717291 C 32.14801757 20.46311065 26.25412647 H 32.18394770 18.03823539 27.59183155 C 33.00533072 23.21952167 26.63554825 C 32.14724531 24.32158737 26.76351566 H 31.55644005 24.42937435 27.67307638 C 31.98546948 25.25683828 25.74182035 H 31.29196542 26.08289467 25.88383471 C 32.69620996 25.10275410 24.54637099 C 33.55955417 24.00969086 24.39587743 H 34.11358569 23.90017076 23.46530838 C 33.70270897 23.08393360 25.41710138 H 34.39886597 22.25915416 25.27399176 C 31.73599452 27.06813902 23.57892826 H 30.69151298 26.75199436 23.73036565 H 31.81768440 27.60108087 22.62627527 H 32.03532491 27.74120528 24.39770961 C 34.42399185 20.26784460 26.89044636 C 35.71347812 20.45865341 27.37304218 H 35.88426734 21.06898794 28.25918908 C 36.79525738 19.89967284 26.68511912 H 37.80838703 20.04471551 27.05777360 C 36.57674552 19.16998624 25.51688357 H 37.42134693 18.73130658 24.98616463 C 35.29055862 19.00042552 24.99316388 C 34.22501161 19.56899843 25.68659984 C 32.10608712 20.56607980 22.90160693 C 32.10467636 22.89776259 21.35942499 C 33.17137792 21.99001978 21.28632089 H 34.00405786 22.19295845 20.61157567 C 33.18466638 20.82860819 22.05328906 H 34.00654141 20.11868491 21.98190266 C 32.11853054 24.16895247 20.55846525 H 32.49191126 24.99780112 21.17869755 H 32.76765546 24.08570897 19.67832561 O 33.51705270 20.83941687 32.19816350 O 34.09125749 26.82149838 35.86947686 C 33.42697203 22.01854471 31.48964956 C 33.38741770 21.81578672 30.13670691 C 33.29550544 22.70235236 29.02600617 H 33.37045317 23.77752144 29.18420211 C 32.59220534 19.89149410 28.70022608 C 33.49732739 20.33299885 29.87373817 H 34.53530865 20.09598830 29.58341987 C 33.24645968 19.75206246 31.27089033 H 32.20227303 19.43886478 31.42597128 H 33.91159974 18.92340141 31.53484767 C 32.77215387 18.38625465 28.45093582 H 33.82250587 18.11784791 28.28026487 H 32.41980282 17.82412339 29.32695447 C 31.11362886 20.18121358 29.00393335 H 30.92337328 21.24886762 29.16219609 H 30.80755957 19.64523555 29.91171205 C 33.45185397 23.22405458 32.30348687 C 34.00867159 23.17182524 33.60253349 H 34.39840158 22.22408644 33.96847234 C 34.06925008 24.30631885 34.39403684 H 34.50749115 24.27317116 35.39151683 C 33.56240396 25.52893818 33.92253937 C 32.98469586 25.58110411 32.64499362 H 32.56587887 26.52370058 32.28653082 C 32.92436649 24.44835004 31.84571545 H 32.43101272 24.50037463 30.87801589 C 33.61426123 26.74904124 34.74892399 H 33.16745058 27.65297434 34.25996005 NAME = C12H12N2O2(3):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12N2O2/c1-13(2)10-7-3-5-9-6-4-8-11(12(9)10)14(15)16/h3-8H,1-2H3 # SMILES : CN(c1cccc2c1c(ccc2)N(=O)=O)C # Smarts: Unknown # Reference code: DIWWEL02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.74143700 41.18850794 38.68195955 H 17.82776388 37.89651301 39.21133477 H 16.55658370 38.41262406 40.33725372 O 17.40312789 42.08830329 39.45383166 C 19.56899270 41.92260726 37.27375459 C 20.91562187 41.93280869 36.85689338 C 21.84430156 41.14369739 37.49735405 H 22.88721070 41.14810352 37.17923334 C 19.18484099 41.11967766 38.32436624 C 22.41587175 39.49269523 39.24825657 C 22.03827619 38.68705819 40.29869172 C 20.69410499 38.66398876 40.72695469 C 19.73181425 39.44209310 40.10938589 C 20.09847444 40.28604690 39.01918387 C 21.46820681 40.30993979 38.58096270 C 17.63339068 38.21476566 40.24236716 C 18.10165103 40.03138701 41.81958041 N 18.36439370 39.44233821 40.51578202 H 23.45278950 39.51533828 38.91147195 H 22.77560639 38.06316561 40.80376885 H 20.40365474 38.02215237 41.55933257 H 17.89497236 37.38003618 40.92471022 H 18.41213950 39.38890693 42.66904617 H 18.62566358 40.99123378 41.89823645 H 17.02408575 40.22651026 41.91156743 H 18.82836431 42.54444696 36.77291623 H 21.21103941 42.57087550 36.02493646 NAME = C16H23NO2(3):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11,14H,2-10H2,1H3/t11-,14+/m1/s1 # SMILES : C[C@@H]1CC2=C3CCCN(C(=O)C1)CCC[C@@H]3C(=O)C2 # Smarts: Unknown # Reference code: DONKIA10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.77830500 26.68783231 30.44208215 H 24.13060038 24.27737557 30.26480681 C 23.96546759 27.41253863 32.99873362 C 24.01494323 26.77792290 34.39814514 C 23.85087166 25.25500610 34.52811261 C 24.38907177 24.76794893 31.21647740 H 23.01568989 27.15752465 32.50633747 H 23.98673200 28.50383076 33.13378529 H 23.19044794 27.25006554 34.95520069 H 23.09704515 24.88333979 33.81826123 H 23.44366600 25.04407828 35.52845773 H 23.48917399 24.69108542 31.84165591 C 25.55271110 23.99302263 31.86509638 H 24.81605055 23.34862703 34.59830137 H 25.22394237 22.94464888 31.97650236 H 26.39792895 23.97014156 31.16179061 H 25.46780104 26.31499802 30.15615405 H 27.22982277 26.56908656 30.58114073 H 29.87208401 26.19804416 30.41792809 C 25.13824649 24.39426168 34.43244988 C 26.09500504 24.77062803 35.57898422 C 27.40829683 25.24350126 34.97526219 C 27.26328174 24.92924200 33.50940634 C 28.41640057 25.14571537 32.57741665 C 26.02433027 24.47733602 33.20778725 C 26.29139625 27.54163114 32.33975640 C 27.47298145 27.22436617 31.42642037 C 28.66791357 26.62514262 32.19399495 C 29.95216664 26.74618242 31.36953836 N 25.03743560 27.06131924 32.05805391 O 25.82917159 24.69981515 36.76099646 O 26.48322002 28.25164960 33.33305647 H 24.93286099 27.11403456 34.89739787 H 28.26390893 24.74293416 35.45764352 H 27.52896939 26.32308067 35.17368525 H 28.28531259 24.56651294 31.64973664 H 29.33366087 24.75836862 33.05163313 H 27.77793042 28.19265831 31.00069320 H 28.78534335 27.21589360 33.11547363 H 30.81319407 26.33590514 31.91514513 H 30.17466430 27.79544008 31.13219728 NAME = C32H29N3O4SSi:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C32H29N3O4SSi/c1-36-25-14-16-27-29(20-25)38-41(3,33-22-40)34(31(27)23-10-6-4-7-11-23)18-19-35(41)32(24-12-8-5-9-13-24)28-17-15-26(37-2)21-30(28)39-41/h4-17,20-21H,18-19H2,1-3H3 # SMILES : S=C=N[Si]123(C)Oc4cc(OC)ccc4[C](N3CCN2[C](c2c(O1)cc(OC)cc2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DUDPUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.54384808 34.25124408 35.84209076 C 35.50977573 33.17335701 35.88395740 C 35.89741989 31.84796387 35.63882549 H 36.94126792 31.62687069 35.40974397 C 34.94747767 30.82737802 35.68024280 H 35.25331317 29.80002681 35.48357527 C 33.61272925 31.11979162 35.96833059 H 32.87321113 30.31992970 36.00049647 C 33.22581031 32.43917773 36.21027344 H 32.18443789 32.67213133 36.43181898 C 34.17003953 33.46548604 36.16411626 C 37.14025156 33.74399817 38.14805972 H 36.80918577 34.46265640 38.91385198 H 36.39529242 32.94415098 38.08209385 O 36.87714960 37.23264214 31.10165788 C 37.63120232 36.91091279 33.39066625 C 36.86896693 36.55920566 32.28135224 C 36.01802868 35.43134060 32.32286348 H 35.44068478 35.17205965 31.43792879 C 35.94357642 34.69080217 33.47823205 C 37.72521399 38.37524319 30.98626519 H 37.57359423 38.75394047 29.97107244 H 37.44945374 39.15369338 31.71390982 N 37.30317715 34.46177013 36.89230808 C 36.69990366 35.01406268 34.63410889 H 33.87164215 34.49866705 36.34234575 S 40.12492698 31.63077127 34.95925823 N 39.51277393 34.21042344 38.23915198 N 39.60097821 34.28820372 35.65723442 C 38.50763100 33.17858702 38.51492652 H 38.71471912 32.29252047 37.89194172 H 38.53296891 32.86102264 39.56500521 C 40.73038751 34.09051863 38.71470559 C 41.04811686 32.91498354 39.58382401 C 41.40800348 31.69595724 38.99346897 H 41.46492535 31.61981805 37.90678549 C 41.68506373 30.58968954 39.79665270 H 41.96635453 29.64512947 39.33154077 C 41.60483296 30.69062223 41.18697188 H 41.82306666 29.82425974 41.81107309 C 41.24774549 31.90460155 41.77660185 H 41.18781164 31.98993424 42.86151490 C 40.97123472 33.01524536 40.97864055 H 40.69934053 33.96788211 41.43400033 C 39.83444788 33.16376493 35.34675997 C 37.57537089 36.14606537 34.57074052 H 38.30755123 37.76149066 33.39120542 H 38.78277278 38.10311303 31.12307876 Si 38.91271987 35.55770398 36.92364913 O 38.31590384 36.54425728 35.58429190 O 40.48367997 36.36865291 36.87069105 O 45.03495740 37.51767012 37.58276798 C 41.78796284 35.01548450 38.40340838 C 41.61237196 36.09967817 37.48443308 C 42.70324413 36.94636832 37.19915856 H 42.52228460 37.74909179 36.48930513 C 43.93885785 36.74534309 37.80323262 C 44.12671504 35.67941788 38.71184676 H 45.10426225 35.53688487 39.16750504 C 43.07073604 34.84403987 38.98749473 H 43.22196504 34.01676399 39.67815304 C 44.91750906 38.60269364 36.66281384 H 44.16680011 39.33381853 36.99966295 H 45.90331895 39.07667185 36.63771946 H 44.65539638 38.24594088 35.65513641 C 38.22846844 36.75105271 38.26252242 H 37.13244265 36.72704065 38.35287297 H 38.65797296 36.57292770 39.25892355 H 38.50235936 37.77464944 37.97032977 NAME = C10H9BrN4S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H9BrN4S/c1-7-13-14-10(16)15(7)12-6-8-2-4-9(11)5-3-8/h2-6H,1H3,(H,14,16)/b12-6+ # SMILES : Brc1ccc(cc1)/C=N/n1c(C)n[nH]c1=S # Smarts: Unknown # Reference code: YODHAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.06282693 35.97475251 22.66896374 S 34.65654963 34.37317991 25.12244744 N 37.92703830 35.16209140 26.00112433 N 37.21544359 35.52834257 24.89440658 N 35.87036983 35.93881375 23.27893899 C 39.47288056 34.42840675 28.29648985 H 39.96211415 35.05776595 27.55436065 C 40.16025424 34.03247489 29.43591151 C 39.51484690 33.22410639 30.37754939 C 38.19683315 32.80945828 30.19313251 H 37.70827540 32.18056479 30.93460218 C 37.51891537 33.21371338 29.04582502 H 36.48737531 32.89487410 28.89113913 C 38.14125875 34.02570300 28.08268003 C 37.37775738 34.41436844 26.90371157 H 36.34594437 34.05925962 26.81031043 C 35.90083109 35.25879441 24.45932271 C 37.83428996 36.33460893 23.94114991 C 39.22755507 36.82118109 24.06001314 H 39.46001659 37.42990746 23.18077246 H 39.93416159 35.98318877 24.12224846 H 39.35872846 37.42441485 24.96792003 Br 40.45663111 32.68167870 31.93899450 H 41.18999460 34.34485223 29.59942134 NAME = C12H14O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H14O3/c1-9-2-4-10(5-3-9)12(13)11-6-14-8-15-7-11/h2-5,11H,6-8H2,1H3 # SMILES : O=C(c1ccc(cc1)C)C1COCOC1 # Smarts: Unknown # Reference code: BDIXNA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.76360102 35.73040591 26.31412747 H 16.90264433 35.34432930 27.03120995 C 14.94619822 35.25237332 30.76185954 C 13.69131036 35.79469847 31.06416068 C 12.76043750 35.11794635 32.03152456 H 16.77975895 35.43285272 29.67055493 H 15.25284465 34.31687994 31.23187284 H 12.59248625 35.74475265 32.91959430 H 13.15901688 34.15441436 32.37022563 C 19.60683089 36.80331824 25.93489980 O 19.86910771 37.69231523 26.99447059 C 18.65485423 38.30320811 27.44652194 C 17.65801255 37.22647651 27.89803363 C 17.49255355 36.21976684 26.73396356 C 16.30913477 37.82074367 28.27903246 O 15.92876209 38.86724617 27.76023417 H 19.14065989 37.35463553 25.08870961 H 20.56389125 36.36290022 25.63711885 H 18.93038061 38.96715870 28.27429914 H 18.21000136 38.91550069 26.64327216 H 18.09687535 36.68299433 28.74645426 H 16.97931394 36.72160024 25.89079165 C 15.44179482 37.09160975 29.25370766 C 15.81122014 35.88826628 29.87339241 C 13.32506909 37.00047463 30.44036149 C 14.18010698 37.63579388 29.55259091 H 12.35062682 37.44075309 30.65932688 H 13.89611903 38.56823176 29.06587391 NAME = C30H50:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C30H50/c1-27(2,3)25(29-13-19-7-20(14-29)9-21(8-19)15-29)26(28(4,5)6)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-26H,7-18H2,1-6H3/t19-,20+,21-,22-,23+,24-,25-,26-,29-,30-/m1/s1 # SMILES : CC([C@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)[C@@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: DUSMIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 17, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.57550695 29.41401501 29.36681819 C 29.83382027 30.06822313 32.01400333 C 28.62707534 29.80202806 34.26323676 C 27.39992095 29.18575193 33.57689441 C 27.86607757 28.42480030 32.32638782 C 28.81858272 27.29489256 32.74108392 C 30.04512711 27.91885912 33.42106929 C 30.73509757 28.87435696 32.43329847 C 29.60361669 28.68912218 34.67575103 C 28.57915490 29.40235815 31.37267391 H 34.73516700 30.00923364 31.99247244 H 33.44985171 28.78749234 31.94936212 H 34.71027571 28.80051493 30.71095438 H 31.92204848 28.64996775 29.80428871 H 32.00360580 29.96079036 28.60438242 H 33.37838744 28.87963589 28.83935661 H 26.68525339 29.97682566 33.29728889 H 26.87216032 28.50606018 34.26533617 H 26.99424787 28.00291356 31.80136052 H 29.13027278 26.71437839 31.85774486 H 28.30931478 26.59429758 33.42250163 H 30.75921824 27.12856574 33.70267790 H 31.00844686 28.30427043 31.53292944 H 31.67102911 29.23021045 32.86973632 H 27.84820659 30.16372916 31.07272670 H 28.88042888 28.86602146 30.45852151 H 30.47904376 29.12151099 35.18689148 H 29.12364586 28.00465682 35.39379165 C 33.22814373 30.35453833 30.40976552 C 32.16831497 31.35584481 31.14415451 C 30.62430123 30.92753104 30.92006608 C 29.77355945 32.01454068 30.04831263 C 28.71119396 32.83113896 30.81211578 C 34.21235704 31.19655020 29.55291906 C 32.64108876 32.08446383 32.48781889 C 32.80644287 31.23652455 33.77844436 C 34.58190421 32.76267166 34.70570223 C 34.44222136 33.65693145 33.46439876 C 33.40113592 34.75111320 33.73729031 C 32.04930553 34.07761521 34.01121978 C 31.64740338 33.24101125 32.78512856 C 34.00970315 32.79510636 32.26279333 C 29.33066888 30.77831133 33.30039378 C 29.05501082 31.28043981 28.88360248 C 30.65750470 33.05221235 29.31342634 H 32.24216396 32.20889414 30.46896794 H 30.73723834 30.15108508 30.16287242 H 27.90542742 32.20924954 31.21788069 H 29.14040351 33.41189430 31.63633908 H 28.24081761 33.54678035 30.12136650 H 34.87099730 31.84000443 30.14072115 H 34.85539696 30.52868638 28.96154663 H 33.66692897 31.83683359 28.84486725 H 31.87661268 30.72576678 34.03762677 H 33.55554218 30.44984063 33.62571723 H 35.35430977 31.99471463 34.53722858 H 35.41412983 34.11841802 33.22739670 H 33.31889452 35.42529789 32.86943390 H 33.70982770 35.36912731 34.59594822 H 31.27703492 34.84465249 34.18177986 H 30.63540037 32.85521501 32.92747808 H 31.60663605 33.90620419 31.90978741 H 34.80254385 32.05840985 32.08220897 H 33.94621372 33.42841117 31.36337013 H 30.15509229 31.24819584 33.84096764 H 28.63361082 31.58547783 33.04367352 H 28.27858893 30.58542819 29.21151611 H 28.57381529 32.01501315 28.22169491 H 29.77374097 30.71321524 28.27494224 H 31.16543651 33.75699115 29.98229287 H 31.41387679 32.58238297 28.66959731 H 30.00869658 33.64977791 28.65740378 C 33.22775448 32.09614224 34.98625860 C 32.16421202 33.17401447 35.24917360 H 33.31263562 31.43872914 35.86623341 H 34.90692252 33.35881462 35.57370717 H 32.43547462 33.77259000 36.13381857 H 31.19251934 32.70358630 35.47085691 H 28.30986604 30.36446127 35.15586227 NAME = C13H9ClO2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H9ClO2/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9H # SMILES : Clc1cccc(c1)OC(=O)c1ccccc1 # Smarts: Unknown # Reference code: YODKIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.79367331 1.60773089 21.93835980 C 17.24108344 3.16713686 23.33846965 H 16.31479155 2.67748826 23.63698734 C 17.59313361 4.38886877 23.91198389 H 16.96309737 4.87182572 24.65658197 Cl 20.27935244 2.46133240 20.82454440 O 19.06256350 6.26084824 24.04644568 O 20.97140543 5.50928754 25.05660691 C 18.77980333 5.00111544 23.51791427 C 19.61962733 4.42422009 22.56689081 H 20.54354977 4.91174549 22.26677999 C 19.24443424 3.20143505 22.01378000 C 20.21239103 6.41683446 24.80253146 C 20.36754992 7.82492217 25.25301778 H 22.16746490 7.33017277 26.31666647 C 19.46084294 8.83647944 24.90334759 H 18.60248652 8.59805358 24.27898745 C 19.66480438 10.13835501 25.35597301 H 18.95985138 10.92318992 25.08288634 C 20.76884622 10.43776707 26.15753461 H 20.92481100 11.45741798 26.51000947 C 21.67350211 9.43183765 26.50765331 H 22.53512864 9.66493666 27.13266655 C 21.47518798 8.12996300 26.05740299 NAME = C33H36N2O3:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C33H36N2O3/c1-20-9-15-26(16-10-20)34-32(36)31(29(24-11-12-24)25-13-14-25)30-28(27-17-21(2)38-22(27)3)19-35(33(30)37)18-23-7-5-4-6-8-23/h4-10,15-17,24-25,29,31H,11-14,18-19H2,1-3H3,(H,34,36)/t31-/m1/s1 # SMILES : O=C([C@@H](C1=C(CN(C1=O)Cc1ccccc1)c1cc(oc1C)C)C(C1CC1)C1CC1)Nc1ccc(cc1)C # Smarts: Unknown # Reference code: EDIWIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.66089974 27.47713569 42.28251686 C 29.60436815 31.60655440 44.59714382 H 29.02395659 31.29043340 45.46838038 C 30.09943681 33.03160538 44.65004549 H 29.89791613 33.61277939 45.54888215 C 28.94919956 32.66584204 43.74611287 H 29.14183092 32.64694039 42.67457399 H 27.94552720 32.99383451 44.01082309 C 29.51008067 29.38911286 43.43248876 H 28.93603534 28.86850052 44.20310941 C 28.80977946 29.55114211 42.10595307 H 27.78209872 29.20219800 42.02044142 H 29.02470481 30.44397642 41.52053246 H 28.37524854 31.33157619 50.79217478 H 29.15467881 32.92937484 50.84456309 C 35.96432672 24.74559492 40.70889183 H 36.70606179 25.22748918 40.05965347 H 35.30545147 24.13974304 40.06920002 O 31.63768269 27.48731536 45.10955995 N 32.99170049 28.66950401 43.66352680 H 36.50009206 24.04830689 41.36928798 C 35.18219312 25.76253895 41.49797265 C 35.37928679 27.13737859 41.31813030 H 36.11835271 27.48469246 40.59397197 C 34.65138041 28.07490274 42.04416847 H 34.82173757 29.14142332 41.88854071 C 33.69284600 27.66256909 42.98429018 C 33.48230663 26.28700536 43.17877347 H 32.74507971 25.95970826 43.90553464 C 34.22260218 25.36722470 42.43981869 H 34.04461910 24.30262350 42.60502893 C 32.02360905 28.54883481 44.62068278 H 30.86561668 28.75059396 41.77257826 C 31.94792886 28.63872685 48.31584650 H 31.21555965 27.96799167 47.84431753 H 32.27093076 28.18073802 49.26044957 H 32.80844361 28.69268895 47.63997150 O 33.58511718 31.41844183 43.47881401 O 30.59026934 30.14661292 49.65375395 H 33.22859773 29.63658543 43.39115586 N 33.90598066 32.62315664 45.43021257 C 31.39045732 29.88815798 45.06059845 H 30.75993075 29.60113621 45.91179188 C 30.41610969 30.47871766 43.97860024 H 31.01589377 30.88738088 43.14805811 H 31.05077826 33.26708056 44.17627443 C 32.36173513 30.92087623 45.55146583 C 33.33013993 31.63303384 44.67655115 C 33.33919136 32.67340370 46.75707029 H 32.81510724 33.63031565 46.93451300 H 34.11602397 32.57662968 47.53497597 C 32.37665014 31.51522710 46.77351098 C 31.58130200 31.21863631 47.95092218 C 30.84142591 32.17103545 48.74316095 H 30.73880193 33.23439150 48.55453323 C 30.24668925 31.47596773 49.75220641 C 29.34238118 31.85006762 50.86593024 H 29.77907639 31.59589839 51.84275129 C 31.40153739 29.99473687 48.55886267 C 34.77347849 33.65078496 44.87536960 H 35.19624732 33.22739482 43.95494143 H 35.59913850 33.83798744 45.57784906 C 34.02469505 34.93409589 44.58214421 C 34.06631073 36.01069637 45.47467368 H 34.69380136 35.94630770 46.36595750 C 33.31829502 37.16519097 45.23329790 H 33.36147251 37.99747462 45.93596982 C 32.51923645 37.25193369 44.09297030 H 31.93411878 38.15139920 43.90225677 C 32.47583827 36.18365591 43.19342161 H 31.85640870 36.24848154 42.29892287 C 33.22424004 35.03292324 43.43545136 H 33.18885690 34.19658175 42.73584999 NAME = C6H12O5:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 # SMILES : OC[C@H]1O[C@H](O)C[C@H]([C@@H]1O)O # Smarts: Unknown # Reference code: BECGUL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.81619479 35.37027942 32.27000190 O 27.62259699 37.09427661 31.82380396 C 27.51653133 36.11416726 32.85666360 H 28.09635897 35.26554962 32.45909776 C 28.11000899 36.61054618 34.17057977 H 27.91551934 35.87886071 34.96486450 H 29.19979637 36.69530955 34.05280837 C 27.55101104 37.97264079 34.56344361 H 26.47413905 37.88192908 34.79838132 O 26.61806104 38.63460981 29.74840461 H 26.94163641 37.71838027 29.71837796 C 27.21860184 39.22122686 30.89626165 H 26.73518384 40.19789112 31.03399070 H 28.30249539 39.38550952 30.73765041 O 28.26431712 38.42833560 35.71230087 H 27.93962612 39.32721224 35.88991375 O 27.04568393 40.17281431 33.82700828 H 27.43898614 40.91552752 33.34667218 C 27.68283457 38.95532296 33.40187864 H 28.75749736 39.12926081 33.20965189 C 27.02454532 38.36964233 32.14368351 H 25.94487568 38.23809298 32.33065326 NAME = C8H12N2O4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C8H12N2O4/c11-9(12)7(3-1-4-7)8(10(13)14)5-2-6-8/h1-6H2 # SMILES : O=N(=O)C1(CCC1)C1(CCC1)N(=O)=O # Smarts: Unknown # Reference code: BECJUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.34658222 29.74009316 28.83289261 N 22.76671721 30.83931759 28.47451272 C 22.73178136 31.47972716 26.04797307 H 22.38133715 28.71181712 26.06836456 H 21.65745972 31.49714953 26.26280414 H 23.96500421 28.05783811 24.25954440 O 25.48484042 29.98205348 28.90067163 O 25.33818600 27.89501463 28.28408755 N 25.07687117 29.08637247 28.16275542 C 24.23618636 29.51056817 26.94066062 C 23.62231295 30.88016911 27.19133692 C 25.14074729 29.35980024 25.66834111 C 24.37199310 28.07205156 25.27689541 C 23.35574808 28.34826084 26.41407757 C 24.50641929 32.15191556 27.12704556 C 23.50151209 32.82088844 26.15495155 H 26.21245071 29.26301276 25.87496359 H 25.00062722 30.19212219 24.96814979 H 24.95563881 27.15972190 25.43687998 H 23.19375601 27.54645064 27.13849379 H 25.48473479 31.93466709 26.68331140 H 24.65996892 32.63917307 28.09290321 H 23.91896542 33.20032488 25.21550335 H 22.91401267 33.61503373 26.62691927 H 22.88249127 30.95479610 25.09695890 NAME = C37H34N2O7:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C37H34N2O7/c1-43-25-18-16-23(17-19-25)39-30(31(33(39)40)45-26-12-4-3-5-13-26)32-35(34(41)44-2)21-24-11-8-20-38(24)36(35)27-14-6-9-22-10-7-15-28(29(22)27)37(36,42)46-32/h3-7,9-10,12-19,24,30-32,42H,8,11,20-21H2,1-2H3/t24-,30-,31+,32-,35+,36+,37-/m0/s1 # SMILES : COc1ccc(cc1)N1C(=O)[C@@H]([C@H]1[C@@H]1O[C@@]2([C@]3([C@@]1(C[C@H]1N3CCC1)C(=O)OC)c1c3c2cccc3ccc1)O)Oc1ccccc1 # Smarts: Unknown # Reference code: EFAMOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 60.97493296 80.72131283 62.59158009 C 61.96800044 81.39874966 70.64045649 C 62.09941732 80.49384159 71.88079927 H 63.14650811 80.46735762 72.21404945 H 61.50164081 80.85831374 72.72362331 C 61.64834036 79.10050685 71.39571596 H 60.56528188 78.97630276 71.53479920 H 62.15147683 78.28034522 71.92211599 C 61.97628085 79.12439558 69.90461836 H 63.05827524 78.95024500 69.75296446 H 61.42220087 78.38125456 69.31900901 C 61.96364077 81.10320869 68.27365826 C 61.51630127 80.79811822 65.95487025 C 62.21045843 80.23692381 67.05378040 C 63.01592807 79.13768384 66.82548458 H 63.58769354 78.66986303 67.62375965 C 63.12280655 78.61939259 65.50790492 H 63.75558325 77.74676373 65.34342784 C 62.47029103 79.19224416 64.43111852 C 61.63681666 80.32396804 64.62562860 C 60.91565024 81.03868651 63.63351317 C 66.27864149 80.45493756 67.69239201 H 66.01579110 80.13817264 66.67530757 H 66.70135783 79.62135193 68.26010821 H 66.99127993 81.28634682 67.63798761 N 61.56732669 80.48747964 69.52898687 O 65.09319582 80.84710686 68.41321857 O 59.55510920 81.67217918 68.39323479 H 59.85933112 81.04492700 69.10760377 C 64.06459490 87.31317680 61.96276387 H 65.10266919 87.37496533 62.32766324 H 63.97738785 87.87361342 61.02664809 H 63.80637849 86.25747281 61.77984884 H 59.61059704 82.67709021 63.19937502 O 63.15391770 87.92596891 62.86789396 C 63.06817586 87.40599730 64.13086865 C 63.80653649 86.31259633 64.59650944 H 64.51779833 85.79642434 63.95587752 C 63.63820068 85.86439298 65.90788723 H 64.22652862 85.01336925 66.24918561 C 62.72487263 86.49236255 66.76185504 C 61.98588036 87.59399702 66.29195676 H 61.28541958 88.09259789 66.95841531 C 62.16272023 88.04327358 64.99299789 H 61.59815880 88.89676671 64.61975510 C 62.98318599 84.77845004 68.72792020 H 64.07431056 84.74762580 68.87208229 C 62.23768113 85.26181033 69.99920568 H 61.32553415 84.68310446 70.20357608 C 61.94073652 86.56014774 69.20405433 C 62.45137525 85.39040944 72.36947781 C 61.17530534 85.92958738 72.56039452 H 60.62988398 86.37026695 71.72711982 C 60.63061768 85.94354465 73.84662061 H 59.63771098 86.36789085 73.99545907 C 61.34630131 85.44148734 74.93350086 H 60.91358444 85.46162049 75.93294997 C 62.62816153 84.92228420 74.73048229 H 63.20043577 84.53204381 75.57229882 C 63.18243975 84.89152279 73.45336722 H 64.17718567 84.48422863 73.27503092 C 62.49767521 83.49477489 68.06999641 H 62.74006687 83.54300534 66.99618442 C 63.11646791 82.17558976 68.61116672 C 63.25951558 82.06977599 70.14641856 H 64.11406475 81.42532075 70.38296289 H 63.44011383 83.03719963 70.62783609 H 61.18507328 82.15824037 70.77843799 C 60.74290046 82.05889777 67.80588466 C 60.70419090 81.89235660 66.30146338 C 60.14692419 82.13760996 63.98034003 C 60.02476294 82.58095286 65.32276856 H 59.40370079 83.44247324 65.56545365 C 64.41394154 81.88992267 67.87130963 N 62.54695990 86.03435010 68.07483902 O 61.38865709 87.61669341 69.43586914 O 63.07298855 85.32700830 71.14117476 O 64.81227422 82.49775987 66.89555586 O 61.08698765 83.37730702 68.23545683 NAME = C20H25BN2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H25BN2/c1-20(2,3)22-17-11-10-16-21(22)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-15H,16-17H2,1-3H3 # SMILES : CC(N1CC=CCB1N(c1ccccc1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: EFUPIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 26, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.70070499 43.59443365 27.18797241 C 20.56248402 44.37898117 26.51491669 C 21.16707932 42.89167132 28.45178311 C 22.14651432 42.52640954 26.16225672 C 21.59039684 45.84471606 30.32513186 C 20.86349753 45.47393328 31.45450732 C 19.47752983 45.63957885 31.49066730 H 20.92931936 44.94463396 25.64829882 H 20.05921718 45.06964574 27.19383552 H 19.81115597 43.66415146 26.15424253 H 21.96013583 42.33773373 28.97279075 H 20.73768998 43.61166926 29.15564144 H 20.38575110 42.16845428 28.18073927 H 22.58007728 42.99492210 25.26782094 H 21.26754719 41.95036452 25.84717722 H 22.87245998 41.81202565 26.56799138 H 21.38792932 45.06240419 32.31715102 H 18.91066207 45.35449539 32.37622460 N 21.68820756 46.69398405 28.04094472 B 22.88578505 45.89709963 27.68307630 C 20.94008957 46.37237321 29.19677905 C 18.82678073 46.18328789 30.38011579 C 19.54522966 46.54403998 29.24281722 C 21.46699838 47.91921290 27.38164463 C 21.75057421 48.01504366 26.00800647 C 21.60766069 49.22507376 25.33206777 C 21.15283442 50.36051174 26.00370953 C 20.85586109 50.26983789 27.36683084 C 21.01592794 49.07024878 28.05422007 H 17.74485098 46.31746630 30.39335484 H 19.02801100 46.95857199 28.37787404 H 22.07842256 47.12359564 25.47195099 H 21.83811524 49.27410961 24.26752930 H 21.02863689 51.30384620 25.47327867 H 20.50893770 51.15061547 27.90806460 H 20.80370725 49.02031227 29.12117906 C 24.13111795 43.75051748 27.70520251 C 25.21841298 44.51324176 28.40001947 C 25.30361310 45.84598033 28.35930868 H 24.52176172 43.39685482 26.73228819 H 23.92097225 42.83792260 28.28666281 H 25.97327358 43.91498636 28.91334592 H 22.67361587 45.72143753 30.30419097 C 24.28733225 46.65581538 27.60741087 H 26.12054310 46.35677247 28.87476773 H 24.62322718 46.77973894 26.56132863 H 24.20921613 47.67418574 28.01189451 NAME = C52H34S2:GW5000.v0 # Number of atoms: 88 # Common name: Unknown # InChI=1S/C52H34S2/c1-5-17-35(18-6-1)43-34-44(50(37-21-9-3-10-22-37)51(38-23-11-4-12-24-38)49(43)36-19-7-2-8-20-36)45-29-30-46(53-45)47-31-32-48(54-47)52-41-27-15-13-25-39(41)33-40-26-14-16-28-42(40)52/h1-34H # SMILES : c1ccc(cc1)c1c(cc(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(s1)c1ccc(s1)c1c2ccccc2cc2c1cccc2 # Smarts: Unknown # Reference code: EGALAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.82416587 33.62583312 18.56117928 H 22.05476091 33.40157085 17.51864073 C 19.44982952 33.12656234 18.11954575 H 19.69810937 32.90163174 17.08015686 H 17.34948820 32.38713922 16.61449216 H 15.00064119 32.21181907 17.37830466 H 14.41247973 32.74600765 19.74651041 C 12.15147291 34.62997823 32.29495044 H 12.14407030 34.01740671 33.19657850 C 11.04622624 34.63266941 31.44132807 H 10.17050040 34.02768883 31.67582673 C 11.07155280 35.41436387 30.28586316 H 10.21321283 35.42626235 29.61386241 S 18.14870560 35.63632697 22.73546435 S 16.85112593 35.64180778 26.91305002 C 18.46870452 34.00913836 22.21847870 C 18.34521585 33.14060450 23.28171497 H 18.50340528 32.06928474 23.17538386 C 18.01244572 33.77827361 24.50036775 H 17.89714840 33.25247085 25.44652213 C 17.87257766 35.15142553 24.38400341 C 17.54630846 36.12732007 25.39676319 C 17.70622525 37.50415515 25.37254325 H 18.13245903 38.03254129 24.52152492 C 17.28810871 38.14330239 26.55825091 H 17.34812832 39.21704507 26.71479821 C 16.79059502 37.27435012 27.51231246 C 18.80642742 33.71150344 20.81174921 C 20.14717386 33.81368476 20.37141401 C 21.21135723 34.19331608 21.24346970 H 20.98256078 34.40801499 22.28625453 C 22.50323577 34.28508459 20.78778181 H 23.29959236 34.57650267 21.47266055 C 22.81615486 34.00128930 19.43071433 C 20.46896948 33.51678756 18.99381160 C 18.12133302 33.01617517 18.54139425 C 17.08380701 32.61540405 17.64777051 C 15.78316249 32.51877121 18.07209225 C 15.44976903 32.82152292 19.42018511 C 16.41901520 33.20830043 20.31236435 H 16.15451156 33.43741607 21.34354646 C 17.78542458 33.31774768 19.91475366 C 16.23656225 37.53466385 28.84624826 C 16.80019913 38.48216724 29.73463137 C 16.19322649 38.70309906 30.99004322 C 15.04398373 37.97907182 31.38106596 C 14.49924860 37.01879165 30.49986400 C 15.09967921 36.82489100 29.25555897 H 14.66316690 36.09449692 28.57372034 C 19.25445302 38.56294468 29.22218836 H 19.29109742 37.48510233 29.38218555 C 18.02799719 39.51953126 32.50753920 H 18.58488854 38.60996039 32.28304038 C 14.40026558 38.24394164 32.69861604 C 15.07217705 37.98167037 33.90101464 H 16.08387337 37.57799549 33.87145142 C 14.45942701 38.22978265 35.12802306 H 14.99691328 38.01704193 36.05221286 C 13.16483764 38.75000579 35.17435839 C 12.48669708 39.01587739 33.98368859 C 13.09844164 38.76174768 32.75735073 H 12.56332370 38.96535521 31.82973120 C 13.30581035 36.20126900 30.84361145 C 13.26921875 35.40778297 32.00084722 H 14.12626952 35.39928678 32.67284306 C 12.19311556 36.18874834 29.98869036 H 12.20300833 36.80858032 29.09133920 C 18.03174237 39.23443017 29.36311684 C 20.41219951 39.25730480 28.87682951 C 19.15273141 41.31397165 28.79675279 H 19.10631850 42.39037637 28.63107946 C 17.99594735 40.61883644 29.14775062 H 17.05211101 41.15259831 29.25636210 C 16.77309972 39.72013474 31.91687850 C 18.56681353 40.46889499 33.37435912 H 19.54355464 40.29489275 33.82601387 C 17.86036061 41.63796517 33.66149542 H 18.28193319 42.38149838 34.33775914 C 16.61034218 41.84844687 33.07718608 H 16.05045217 42.75793135 33.29544243 C 16.07093454 40.89594238 32.21418367 H 15.09189381 41.06130100 31.76458350 H 12.68672536 38.94683933 36.13381777 H 11.47534065 39.42186633 34.00876428 H 21.35471326 38.71934254 28.77411080 C 20.36517520 40.63600337 28.66087135 H 21.26988525 41.17962507 28.38914607 NAME = C9H8N4O:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H8N4O/c10-12-7-5-3-1-2-4-6(5)8(13-11)9(7)14/h1-4H,10-11H2/b12-7-,13-8- # SMILES : N/N=c\1/c2ccccc2/c(=N/N)/c1=O # Smarts: Unknown # Reference code: BECYAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.72948982 29.06351671 21.79428440 H 25.30084658 28.79114401 20.83020030 C 24.91240428 29.43825390 22.86371089 H 23.83038443 29.45912525 22.73396458 C 25.46711672 29.78816958 24.10245377 H 24.81069045 30.07728437 24.92315780 C 26.85038724 29.77061152 24.29736330 H 27.28434970 30.04210101 25.25931148 H 28.96289794 27.76138606 18.15206554 C 29.12919367 29.28931866 23.14678989 C 29.46607569 28.85084606 21.78351555 O 30.61877677 28.64537091 21.32539304 C 28.19442446 28.69924561 21.05951709 C 27.67251536 29.39787604 23.23508092 N 28.03372080 28.32407816 19.81105416 N 29.11494391 28.04735138 19.10885424 H 30.04698100 28.12536864 19.53239055 N 29.96626215 29.54441008 24.12632355 N 31.25476913 29.39883642 23.88690373 H 31.58332610 29.09603812 22.96251307 H 31.87611186 29.60192969 24.65699852 NAME = C8H11NO:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H11NO/c1-3-7-8(10)5-4-6(2)9-7/h4-5,10H,3H2,1-2H3 # SMILES : CCc1nc(C)ccc1O # Smarts: Unknown # Reference code: BECYEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.75191031 32.67030606 22.48205235 C 25.76664747 31.66138705 21.95396527 H 24.93307063 31.55102987 22.66221355 H 25.36451732 32.06114832 21.01398505 C 26.41258530 30.28871631 21.70410144 H 26.81616807 29.86424483 22.63288749 H 25.67773039 29.57940104 21.30026311 H 27.23538945 30.37532414 20.98203152 C 27.05892608 32.74278511 23.85698714 O 26.41289251 31.87927570 24.70771979 H 26.71014867 32.05501568 25.61486917 C 28.25944271 34.38012282 22.00353746 C 28.87754649 35.24081302 20.93573054 H 28.10264906 35.81008895 20.40414005 H 29.60473444 35.94734642 21.35340740 H 29.38619389 34.61806439 20.18692500 C 27.99364495 33.67882148 24.29058958 H 28.24370774 33.75879594 25.35146153 C 28.60393658 34.50847669 23.35234982 H 29.33880527 35.24850437 23.66909621 NAME = C14H16N2O4S(3):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H16N2O4S/c1-20-14(19)10-8-21-11(13(18)16-10)7-12(17)15-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,17)(H,16,18)/t10-,11+/m0/s1 # SMILES : COC(=O)[C@@H]1CS[C@@H](C(=O)N1)CC(=O)Nc1ccccc1 # Smarts: Unknown # Reference code: EHAROV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.60632859 36.48102778 34.75787561 H 36.70394932 37.05435205 34.48371937 C 38.41416061 36.19930850 33.47695085 H 37.77481380 35.72012623 32.72678838 C 35.73714064 33.29419087 35.09270529 H 36.56189192 32.58156650 35.21150559 H 35.03148218 32.94756342 34.33390352 H 35.23444114 33.43039279 36.05741043 O 37.53071977 34.74486299 36.45619085 O 36.23286734 34.56148240 34.60117241 C 37.90918046 44.09349633 29.62560524 H 36.89705700 44.41280794 29.37669107 H 37.65662920 39.21237525 34.07085978 H 37.23791000 42.73334997 31.17308284 O 37.58119102 41.22415741 32.78392481 H 39.25478847 35.53443187 33.71734958 C 39.05596165 38.35862039 35.47956537 N 38.40019501 37.18811417 35.73698331 S 39.07028678 37.74719583 32.75338732 H 38.61258089 36.69286586 36.60155458 C 38.99682192 44.62812928 28.93452267 H 38.84294106 45.36416850 28.14635439 C 38.72752673 38.95512189 34.11154205 C 39.51313150 40.22728362 33.83202517 H 40.54619799 39.99052778 33.54052391 H 39.57987254 40.78627191 34.77902523 C 38.80246649 41.11292690 32.81003304 C 39.38383450 42.73104676 30.96719869 C 38.08521750 43.14977089 30.63769463 C 40.28702978 44.20803021 29.26530156 H 41.15021869 44.61347290 28.73774536 C 40.48045157 43.26813674 30.27228578 H 41.49162387 42.94384573 30.52724148 N 39.66217601 41.78525499 31.97175061 O 39.81092487 38.89069025 36.28632907 H 40.64683749 41.57638648 32.09806219 NAME = C18H28O3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C18H28O3/c1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h12,14,20-21H,5-10H2,1-4H3/t12-,14-,16-,17+,18-/m0/s1 # SMILES : OC1=C(C)[C@@]2([C@H](CC1=O)[C@@]1(C)CC[C@](C[C@@H]1CC2)(C)O)C # Smarts: Unknown # Reference code: EJAYEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 75.52219082 86.89263397 73.90487589 H 75.44608773 86.18297318 73.07536825 H 74.80923450 86.57862898 74.68391906 H 75.28264264 88.72473276 75.67782975 C 75.83730141 87.60667887 77.46217192 H 75.18251310 87.87802000 73.55149264 H 75.03308106 88.05405904 78.06641099 H 75.97486621 87.24781483 80.18534126 C 79.69019502 87.08528472 75.40979585 H 80.51444838 86.65614659 75.99261076 C 79.24752252 86.05892838 74.40259610 C 77.84447900 86.06124088 73.97195298 C 76.92321880 86.94706179 74.43221267 C 77.87039022 85.27297725 77.14785780 H 78.69634167 84.78844969 76.61039404 H 76.98421327 85.20613169 76.50887391 O 80.01459749 85.22726016 73.90185416 O 77.55307636 85.08477784 73.06816490 H 78.42481829 84.63995313 72.93430598 C 78.22858621 86.72287234 77.53082854 C 79.46835184 86.70176122 78.46421341 H 80.30198630 86.16906063 77.98393215 C 79.20883593 86.05209105 79.83037117 H 79.02318032 84.97374563 79.69588864 H 80.10916722 86.12463310 80.45785676 C 78.01314012 86.64973059 80.59676137 C 76.78778721 86.71846793 79.66514538 H 76.41974429 85.69320609 79.49001584 H 77.67882777 84.66221544 78.03801998 O 77.71055609 85.83056356 81.74753697 H 77.47926792 84.94498906 81.42329439 H 80.14340042 87.90990005 74.83476726 C 77.33973171 88.05853229 75.39852375 C 76.17012649 88.53083828 76.29571936 H 76.45798614 89.51001450 76.71342500 C 78.55510997 87.63360913 76.29190637 H 78.92519100 88.57251354 76.74086213 C 77.74058223 89.28472100 74.53245813 H 76.87821108 89.64057643 73.95219369 H 78.53752157 89.04890040 73.81713640 H 78.07627947 90.11441990 75.17111943 C 77.08054484 87.40615360 78.32699004 H 77.44730529 88.42255641 78.56618410 H 79.81389804 87.73869729 78.61065230 C 78.34995045 88.01525849 81.19674618 H 79.18405333 87.91378846 81.90264846 H 77.48375099 88.41054691 81.74273617 H 78.63648356 88.74406546 80.42896379 NAME = C20H19BrN4O4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C20H19BrN4O4/c1-3-28-19(26)13-29-18-10-4-15(5-11-18)12-22-24-14(2)23-25(20(24)27)17-8-6-16(21)7-9-17/h4-12H,3,13H2,1-2H3/b22-12+ # SMILES : CCOC(=O)COc1ccc(cc1)/C=N/n1c(C)nn(c1=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: EKEYEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.77909729 14.24789288 30.61099411 N 23.66610127 13.21265573 30.50160101 C 22.21382854 14.81834665 29.48648149 H 25.10733594 11.42354073 29.33663557 C 22.51335584 14.37945709 28.10428846 H 22.25331131 13.32205153 27.96237481 H 23.58399017 14.48162063 27.88250798 H 21.93546691 14.99477167 27.40781846 O 22.52807763 14.69504384 32.93251790 C 22.26717299 14.91498865 31.75478674 C 24.18588803 12.71117319 31.57769114 H 23.93605654 13.09275232 32.57187296 H 19.81736947 17.57300222 29.99087835 Br 17.91679134 20.03130804 33.93624230 N 21.41418883 15.85523562 31.18422378 C 20.61380486 16.81447857 31.84282893 C 19.80900074 17.66653590 31.07352302 C 19.00940393 18.62111255 31.69482590 H 18.38550431 19.28128242 31.09543280 C 19.01400459 18.72385000 33.08483949 C 19.81015813 17.88257669 33.85807171 H 19.80941808 17.96806158 34.94295578 C 20.61313472 16.92489746 33.24129374 H 21.23631826 16.26483469 33.83760340 C 26.42647921 9.98609345 30.23278851 H 26.73891304 9.53462278 29.29211688 C 25.52445651 11.03228871 30.26342985 O 27.83241958 8.43378096 31.27637863 O 30.01036728 9.70161017 32.51916813 O 29.90856744 8.17195923 34.21116523 C 25.13000518 11.60929221 31.48888911 C 25.68048848 11.09459532 32.67188319 H 25.39232462 11.53329924 33.62821936 C 26.59222090 10.04153139 32.65498428 H 27.00694972 9.68410076 33.59505362 C 26.96610397 9.48043869 31.42869101 C 28.41177024 7.86176363 32.43069780 H 28.85282459 6.91053314 32.10309230 H 27.66244447 7.62863371 33.20348241 C 29.53175615 8.71589992 33.02931453 C 31.02720126 8.81727706 34.89021786 H 30.84633064 8.61165727 35.95162114 H 30.96388625 9.89775028 34.71046371 C 32.35563159 8.25110722 34.42539919 H 32.39405750 7.16389181 34.57025991 H 33.17086197 8.70177617 35.00788865 H 32.53261602 8.47617988 33.36657793 NAME = C17H16ClNO2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16ClNO2/c1-20-14-9-7-13(8-10-14)17-19-11-15(18)16(21-17)12-5-3-2-4-6-12/h2-10,15-16H,11H2,1H3/t15-,16+/m0/s1 # SMILES : COc1ccc(cc1)C1=NC[C@@H]([C@H](O1)c1ccccc1)Cl # Smarts: Unknown # Reference code: EMIKER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.22714185 44.33115286 43.94943586 C 43.94809089 43.00371776 48.88398020 H 43.05660998 43.56468242 49.15931328 H 43.88855321 44.73212293 41.72159689 Cl 42.35296802 47.11802453 43.70037375 N 42.76309792 44.75034840 46.96729839 C 43.96022669 45.00643640 44.42229903 C 43.20623970 46.21103494 45.00433654 H 43.92817775 46.91664923 45.43557700 C 42.20747210 45.72611054 46.05026486 H 41.83191637 46.58060969 46.63246091 H 41.32782015 45.29209731 45.54582821 H 47.55707485 39.19847817 50.92450051 O 44.58907146 44.30093702 45.51849901 O 46.17150233 40.55071946 50.35422213 C 44.49646855 43.20237974 47.60342785 C 45.64312077 42.48318254 47.24727316 H 46.07850150 42.62346152 46.26001432 C 46.23732457 41.58657612 48.13589963 H 47.12750865 41.04344463 47.82668674 C 45.67872170 41.39829694 49.40653450 C 44.52646525 42.11545112 49.77284396 H 44.10708330 41.95627766 50.76551004 C 47.34052616 39.80026507 50.03656135 H 47.17087274 39.13294634 49.17689747 H 48.19782316 40.45857708 49.82481250 C 45.81468825 45.51313310 41.13960267 H 45.63862666 45.35761018 40.07537566 C 44.83188804 45.15892120 42.06428451 C 45.04156449 45.35501786 43.43219241 C 46.25571293 45.90021341 43.86710237 H 46.43470392 46.03535625 44.93390296 C 47.24042729 46.24931035 42.94433376 H 48.18383933 46.66960439 43.29284314 C 47.02128538 46.05954022 41.57805156 H 47.79194685 46.33308872 40.85752517 NAME = C27H14N2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C27H14N2/c28-15-17-9-11-21-22-12-10-18(16-29)14-26(22)27(25(21)13-17)23-7-3-1-5-19(23)20-6-2-4-8-24(20)27/h1-14H # SMILES : N#Cc1ccc2c(c1)C1(c3c2ccc(c3)C#N)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: ENIYUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.10741473 28.52237434 29.96461472 C 32.62228516 27.29637737 29.47025501 C 32.76073294 26.96567656 28.10629084 H 32.37599080 26.01073789 27.75282679 C 33.37953689 27.84728194 27.22717569 H 33.48206102 27.58345795 26.17481579 C 32.11162781 32.17809125 29.46125914 H 31.75406398 31.81105961 28.49852184 C 31.35465785 33.09496513 30.19793826 H 30.40001235 33.44556958 29.80692089 C 31.81324670 33.56605437 31.43343662 H 31.20984659 34.28018957 31.99335396 C 31.98369782 26.37779470 30.35613455 N 37.04609514 34.68449920 25.54952568 C 34.32031305 30.76179320 29.37399656 C 33.72159834 29.39218086 29.08066939 H 32.99606085 28.76924136 31.01963852 C 33.86188079 29.06559306 27.71628589 C 34.54232109 30.16884566 27.04282381 C 34.91625446 30.33934110 25.70593487 H 34.70783070 29.57150227 24.96124973 C 35.56374117 31.51134388 25.33148435 H 35.86584712 31.67055926 24.29792342 C 35.83855586 32.51211880 26.28641188 C 35.46319947 32.34214025 27.63291671 H 35.67961521 33.12045507 28.36353824 C 34.81929046 31.17170787 27.99437912 C 33.32441298 31.74751536 29.98213983 C 33.03291132 33.13258635 31.95654761 H 33.38208312 33.50502389 32.91980030 C 33.79254072 32.21689327 31.22429710 C 35.08643100 31.59060147 31.50606320 C 35.95491665 31.71819116 32.59286678 C 37.14348915 30.98579483 32.59426538 C 37.46437513 30.13714068 31.52864848 H 38.39687623 29.57393069 31.54880008 C 36.59799384 30.00607531 30.43845532 H 36.84794324 29.34437421 29.60833048 C 35.41631560 30.73490339 30.43772938 C 36.50334714 33.70815114 25.88144303 H 35.71327270 32.37669915 33.42741119 H 37.83077747 31.07518919 33.43523654 NAME = C8H9NS2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H9NS2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) # SMILES : CSC(=S)Nc1ccccc1 # Smarts: Unknown # Reference code: YOKROF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.38803511 27.44002122 19.50032287 H 28.46883586 25.90171739 19.32956131 H 30.06373290 25.91979631 20.16441952 N 32.59819461 26.57194959 16.79396620 C 32.45049027 25.85740881 15.58392950 C 31.26522792 25.85106553 14.83506985 C 32.32611339 24.46167681 13.15258395 C 31.20859307 25.14374994 13.63481932 C 33.57849631 25.18082073 15.09229344 C 33.51554336 24.49336153 13.88393245 H 30.28059709 25.14414499 13.06336605 H 30.39848480 26.41318509 15.17488624 H 32.27394813 23.91693053 12.21082024 H 34.50227902 25.18909953 15.67238190 H 34.39924356 23.97143078 13.51753863 H 33.53065891 26.93258086 16.98491461 S 32.27890900 27.65330409 19.16918693 S 30.18420749 25.97878090 17.74834146 C 31.76362443 26.76622351 17.86171320 NAME = C44H30Si:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C44H30Si/c1-7-19-35(20-8-1)31-33-45(34-32-36-21-9-2-10-22-36)43(39-27-15-5-16-28-39)41(37-23-11-3-12-24-37)42(38-25-13-4-14-26-38)44(45)40-29-17-6-18-30-40/h1-30H # SMILES : c1ccc(cc1)C#C[Si]1(C#Cc2ccccc2)C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: EQUXIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.76872939 55.79615616 59.66674159 H 30.48892130 54.98548010 59.76800253 C 28.40123243 55.54130161 59.71073227 H 28.04765180 54.51933315 59.84644419 C 27.48450455 56.58794182 59.58285725 H 26.41457107 56.38396613 59.61819300 C 27.94254920 57.89676489 59.41051525 H 27.23040285 58.71586924 59.31170850 C 29.30759929 58.16323533 59.36452049 H 29.67319713 59.18055376 59.23225309 H 35.31940400 62.65392495 53.90073683 C 35.47606279 59.88032154 57.65210461 C 35.81500294 61.12103103 56.91068349 C 35.36859125 61.32872061 55.59610837 H 34.76827697 60.56338728 55.10499721 H 36.94215814 61.96182044 58.54329375 C 35.89603201 58.54794605 57.10219293 C 36.68621418 58.48786076 55.84682592 C 36.19009906 57.78886918 54.73595289 H 35.22012261 57.29735124 54.80950056 C 36.92414988 57.71923725 53.55349291 H 36.52152068 57.17502618 52.69906610 C 38.17043637 58.34207799 53.46349450 H 38.74566956 58.28681320 52.53937469 C 38.67437009 59.03934371 54.56333435 H 39.64616985 59.52928401 54.50174043 C 37.93608867 59.11827188 55.74256929 H 38.33313458 59.66896630 56.59487013 C 35.50974279 57.43900679 57.80605583 C 35.86471867 56.03720271 57.56882125 C 37.14780634 55.63894774 57.14259733 H 37.91134716 56.39370085 56.96300204 C 37.45626515 54.29317539 56.96480485 H 38.45828577 54.01056440 56.64076062 C 36.49470795 53.30784945 57.20330015 H 36.73886727 52.25525980 57.06032596 C 35.22230030 53.68370884 57.63753140 H 34.46506096 52.92452240 57.83478382 C 34.91482991 55.02901703 57.82733166 Si 34.59111050 58.07049703 59.31178405 C 35.43228505 57.55662040 60.83927588 C 36.04421417 57.19271679 61.83459660 C 32.83060857 57.62699160 59.40616258 C 31.63190664 57.38377332 59.44454587 C 34.79267059 59.87187444 58.83836801 C 34.17107817 60.99687188 59.54222903 C 34.17836292 61.02202626 60.95105873 H 34.67828297 60.21819807 61.49289222 H 33.91886803 55.31423088 58.16843492 C 36.75753215 56.76231315 62.98331259 C 37.88296162 55.92391252 62.84785003 H 38.19220456 55.61217086 61.85123038 C 38.58170503 55.50269882 63.97517076 H 39.44991606 54.85412371 63.85940829 C 38.17460696 55.90660333 65.24939916 H 38.72487821 55.57432627 66.12940470 C 37.05986907 56.73662389 65.39300425 H 36.73870926 57.05265952 66.38539203 C 36.35320808 57.16364653 64.27263206 H 35.48201245 57.80877273 64.37725122 H 33.45882654 62.03309379 57.78112201 C 35.67984080 62.50611079 54.91880586 C 36.45434754 63.48959955 55.53742762 H 36.70271444 64.40718012 55.00422733 C 36.91131114 63.28905031 56.84134611 H 37.51890535 64.05004789 57.33127824 C 36.59162220 62.11641380 57.52296296 C 33.57547269 62.06124045 61.65606793 H 33.60516896 62.06175527 62.74593363 C 32.93099882 63.09370820 60.97230276 H 32.45341582 63.90427267 61.52267135 C 32.89408481 63.07237913 59.57568585 H 32.38003087 63.86503352 59.03128923 C 33.50589877 62.04106795 58.86861230 NAME = C17H14N2O2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H14N2O2S/c18-8-13-12-3-1-2-4-16(12)22-17(13)19-9-11-5-6-14-15(7-11)21-10-20-14/h5-7,9H,1-4,10H2/b19-9+ # SMILES : N#Cc1c(/N=C/c2ccc3c(c2)OCO3)sc2c1CCCC2 # Smarts: Unknown # Reference code: EVOFIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.04186286 24.96614429 23.59273201 H 9.64662445 26.60902162 23.82912705 H 11.32583695 27.03812558 24.15646848 H 11.40755117 25.19131956 22.57994294 H 10.19206030 24.27600717 23.45320833 C 10.35569123 26.01727101 25.79738795 H 9.95031654 26.92221394 26.27120533 H 9.60683604 25.22181359 25.94116057 C 18.80833502 17.01247763 22.88643131 H 19.65722819 17.05640012 22.19068914 H 18.33908357 16.01360215 22.88835254 O 19.27235118 17.31618890 24.21873869 O 17.83715708 18.00152226 22.52053612 N 14.78394196 21.76749068 24.56265473 N 12.79937647 22.36270464 21.45622456 C 16.58277903 20.28600327 25.14895907 C 16.63289982 19.69369841 23.85848097 C 17.56586816 18.70559478 23.66968073 C 18.43634843 18.29073200 24.68722468 C 13.88368335 22.74606351 24.82021991 C 12.96654385 23.23136762 23.88232761 C 12.11611077 24.26935717 24.37995222 C 12.89611221 22.73526311 22.55759689 H 15.95567939 20.02675178 23.07479917 S 13.66531744 23.60613250 26.34645005 C 18.41082688 18.85511652 25.94961811 C 17.46245148 19.86351387 26.16261064 C 15.62810263 21.33213908 25.44302441 C 12.38011267 24.57172703 25.69452022 C 11.66332970 25.61421412 26.49863668 H 19.09327738 18.52972134 26.73177955 H 17.39954703 20.33631752 27.14296496 H 15.66000259 21.74271780 26.46886816 H 11.45668084 25.24638312 27.51484383 H 12.31088232 26.49984297 26.62143058 NAME = C38H34NP3:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C38H34NP3/c1-7-19-33(20-8-1)40(34-21-9-2-10-22-34)32-31-39(41(35-23-11-3-12-24-35)36-25-13-4-14-26-36)42(37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2 # SMILES : c1ccc(cc1)P(c1ccccc1)CCN(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: EWAHAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.47980513 37.61789400 32.07430825 C 22.84785983 36.46047072 35.47241591 C 22.42982785 36.96313968 34.23231651 H 22.29855077 38.03658014 34.09807062 C 22.19472720 36.09986630 33.16082646 H 21.86462639 36.50607258 32.20377060 C 22.39718588 34.72562303 33.30237368 H 22.23367871 34.05723627 32.45715452 C 22.79966075 34.21120408 34.53644073 H 22.96049087 33.14030684 34.66045209 C 22.99603022 35.07018015 35.61730761 H 23.27948536 34.65705390 36.58671276 C 22.61593521 39.14520276 36.42356393 C 23.36922119 40.17293650 35.83751760 H 24.42939670 40.03135899 35.63159738 C 21.24997035 39.37018749 36.66512531 H 20.65538506 38.58517988 37.13600983 C 22.77105969 41.38892976 35.49902177 H 23.37345744 42.17773882 35.04744898 C 21.41049633 41.59309679 35.72940340 H 20.94536396 42.54194618 35.46221456 C 20.64888054 40.57645777 36.31124352 H 19.58600128 40.72844456 36.50030912 P 28.03984822 35.85922139 35.20606091 P 28.21675822 36.81379586 38.07887550 N 27.29034866 36.41955863 36.66682231 C 25.82921610 36.36461885 36.87736589 H 25.62818493 35.99564741 37.89528049 H 25.42459282 35.61010380 36.19123761 C 25.11427532 37.69972385 36.66668936 H 25.33517402 38.08750467 35.66332989 H 25.46493891 38.43286006 37.40994422 C 27.28333553 36.90640592 33.88289592 C 28.11233676 37.92293936 33.38332647 H 29.13562042 38.00173510 33.75291910 C 27.64012153 38.83256598 32.43638215 H 28.29759557 39.61757316 32.06176072 C 26.33066425 38.72789692 31.96543082 H 25.95699097 39.43433027 31.22382527 C 25.50180090 37.70847137 32.44006129 C 25.97250237 36.80272059 33.38998660 H 25.31084882 36.01315337 33.74471883 C 27.23897299 34.22390326 34.93883193 C 27.00145157 33.72578183 33.64696444 H 27.20012682 34.35139296 32.77666109 C 26.50038696 32.43759170 33.45911514 H 26.31224506 32.07612283 32.44771318 C 26.23475473 31.61762798 34.55690539 H 25.83754891 30.61329924 34.40960947 C 26.49088598 32.09240010 35.84495753 H 26.30030442 31.45763756 36.71087218 C 26.99393180 33.37845107 36.03436788 H 27.19814785 33.72806862 37.04614011 C 30.27049086 34.83194189 37.57134006 H 30.62215455 35.44007513 36.73923161 H 31.66287941 33.23784909 37.17526637 C 29.43900141 38.03287404 37.46532935 C 30.74056735 38.10179770 37.98797119 C 31.60234309 39.13441750 37.61612338 H 32.61310881 39.16463073 38.02393669 C 31.17858992 40.11985319 36.72318841 C 29.87916982 40.07152230 36.21275416 C 29.01587764 39.04389985 36.58652442 H 28.00416063 39.01695720 36.18231263 C 29.21688961 35.29261655 38.37918406 C 30.85324377 33.58934129 37.81533905 C 30.39986070 32.79169749 38.86959155 H 30.85689373 31.81915927 39.05334783 C 29.36538415 33.24477331 39.68858693 H 29.01389921 32.63167768 40.51873471 C 28.78119198 34.48925630 39.44441148 H 27.97027808 34.84732329 40.08124050 H 31.08858255 37.34035401 38.68623620 H 31.85518924 40.92214063 36.42918289 H 29.53414083 40.83819730 35.51814335 NAME = C30H50O3:GW5000.v0 # Number of atoms: 83 # Common name: Unknown # InChI=1S/C30H50O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-24,31-32H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23+,24+,27-,28-,29+,30-/m0/s1 # SMILES : O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]3(C1)O[C@@H]3C[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C # Smarts: Unknown # Reference code: EXURIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 71.44730576 51.13559865 56.87970097 C 71.04075276 61.15734959 57.06725163 H 71.20134211 53.19861047 56.33565074 H 70.61512058 50.78318415 56.25179001 H 72.35701127 51.02569938 56.26568548 H 70.82748519 55.03769333 56.83543371 H 71.64893841 59.11202590 56.83684310 H 69.91130580 59.37688877 56.68362753 H 71.14926107 61.37529147 55.99519123 H 68.87051940 51.90269717 56.59154849 H 68.54889190 53.62390363 56.77122206 H 67.99544082 62.18031775 57.10862340 O 68.05059557 57.78715415 60.37281853 O 71.72539878 48.86049731 57.74428779 C 71.27393167 52.60707351 57.25867777 C 71.56392547 50.24186272 58.10790190 C 70.35350905 50.35708390 59.06560385 C 70.16292410 51.87965183 59.38321495 C 69.08218146 52.16946585 60.42873255 C 69.25477801 53.57532861 60.99325184 C 69.20788254 54.69881698 59.93268726 C 70.18322270 54.32894670 58.76703818 C 70.05070501 52.86991410 58.17506764 C 70.24872061 55.41996928 57.68502376 C 70.90742476 56.74076174 58.11772707 C 69.96882642 57.78671651 58.74379406 C 69.42511275 57.35527303 60.11634838 C 69.10941951 58.39658935 61.12238005 C 69.35227565 59.85853879 60.87767350 C 69.52214607 60.18632999 59.39025629 C 70.58535010 59.23764564 58.73934169 C 70.80019010 59.66187000 57.26661773 C 69.88607075 61.98455714 57.61409201 C 69.65160192 61.72667715 59.13044395 C 70.73719854 49.61629063 60.36563514 C 69.10765736 49.66329919 58.48260650 C 68.76737066 52.70552239 57.33025540 C 67.74370306 54.91406632 59.50228940 C 69.72201897 55.97137019 60.66938551 C 71.93357269 59.22426592 59.48896710 C 70.77644557 62.43398249 59.91378096 C 68.33007221 62.41358127 59.54073469 H 72.18439340 52.95350746 57.77822298 H 72.45314323 50.56992901 58.68596510 H 71.12059171 52.16315997 59.86502773 H 69.14392410 51.44889619 61.25467020 H 68.07636829 52.04492408 59.99971115 H 68.48964652 53.78110285 61.75888556 H 70.22883810 53.61984965 61.51165540 H 71.18390145 54.32026958 59.24154213 H 69.24739454 55.63533498 57.28184616 H 71.75238330 56.52121891 58.78874261 H 71.35325752 57.18777535 57.22059655 H 69.08407018 57.84555911 58.08638512 H 69.13414529 58.09427459 62.17820973 H 70.24205756 60.15404855 61.45483940 H 68.50935407 60.42099950 61.30730720 H 68.57397098 59.91308982 58.89820413 H 71.97896799 61.47557890 57.54397231 H 71.53428674 50.14771862 60.90696222 H 69.88227278 49.50532790 61.04443473 H 71.10092971 48.60981823 60.12552714 H 68.23085081 49.84575318 59.11778282 H 69.27040460 48.57999778 58.43696782 H 68.85882216 49.99768170 57.47014436 H 67.88277238 52.47184849 57.93148766 H 67.26159708 53.97640825 59.20676772 H 67.64475720 55.61426967 58.66441767 H 67.17030164 55.33872134 60.33576301 H 70.81059537 55.87586466 60.82043182 H 69.27717277 55.95501535 61.67653808 H 72.66887736 58.61837225 58.94384010 H 72.36454822 60.22491299 59.59924953 H 71.84316734 58.79711804 60.49669046 H 71.78190778 62.11947336 59.61491349 H 70.68351736 62.26349061 60.99379043 H 68.22260492 62.46770917 60.63140403 H 67.44825104 61.88043303 59.15757538 H 72.47659310 48.80429058 57.13478324 H 70.11427449 63.06183636 57.49210640 H 70.71537314 63.52004992 59.75149837 H 68.30328531 63.45080975 59.17111076 NAME = C20H22O(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H22O/c1-15(2)20-18(13-14-21-20)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,20H,13-14H2,1-2H3/t20-/m1/s1 # SMILES : CC([C@H]1OCCC1=C(c1ccccc1)c1ccccc1)C # Smarts: Unknown # Reference code: EYATIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.97673030 52.41638806 43.95927457 C 47.81012913 56.18870803 45.70816335 C 46.83861251 56.61865132 44.80120192 C 46.90667638 56.20330035 43.47061072 C 47.94708706 55.37582324 43.04664037 H 47.76050316 56.50246777 46.75104065 H 46.02810180 57.26761756 45.13242182 H 46.14362784 56.52015502 42.75928893 H 47.99103795 55.04348035 42.00919676 C 50.06118612 54.07014400 43.50575472 C 52.06897779 53.66348758 41.96055587 C 52.24884173 54.38713483 40.62618724 C 50.10434054 52.73164391 44.14796815 C 51.29857344 52.17893192 44.64050651 C 51.31208350 50.92320033 45.24687767 C 50.13074290 50.19134979 45.37564698 C 48.93248782 50.73433562 44.90596213 C 48.91810500 51.99337067 44.31036422 H 51.81486100 52.60057903 41.86549393 H 53.00367605 53.73863499 42.53984443 H 51.49946835 54.04104192 39.88760191 H 53.24878148 54.27968437 40.18712271 H 52.22256701 52.75177564 44.57077060 H 52.24974216 50.51922117 45.62942724 H 50.14145529 49.20952235 45.84862956 O 52.05654702 55.76687443 40.93330738 C 50.96826857 54.48130694 42.59115359 C 51.03230552 55.86227778 41.94508843 C 51.37007854 57.02343551 42.90349380 C 51.46572233 58.34347831 42.13076316 C 52.63294358 56.74906346 43.72545123 C 48.93898864 54.95248730 43.94354845 C 48.84445606 55.35611599 45.28466107 H 50.07436731 56.10167885 41.44650680 H 50.51568314 57.09484148 43.59507939 H 50.54338466 58.54262316 41.56663779 H 51.62712271 59.18505571 42.81836010 H 52.29881665 58.32240959 41.41579995 H 52.84269976 57.58720974 44.40357116 H 53.50630403 56.61799438 43.07183062 H 52.52362524 55.84387540 44.33897809 H 49.59889800 55.01707101 45.99526422 NAME = C15H16O6:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H16O6/c1-7-4-3-5-14-11(20-14)10(19-13(14)17)9-8(2)12(16)21-15(9,18)6-7/h4,10-11,18H,3,5-6H2,1-2H3/b7-4+/t10-,11-,14-,15+/m0/s1 # SMILES : C/C/1=C\CC[C@@]23O[C@H]3[C@H](C3=C(C(=O)O[C@@]3(C1)O)C)OC2=O # Smarts: Unknown # Reference code: EZIQIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.50690233 29.09390242 21.49288588 O 15.30706698 28.32304496 21.79755445 C 17.50396552 31.59221916 20.84171837 H 16.52433292 32.02079476 20.59932117 C 17.94203423 30.46920900 19.94935602 H 17.97709311 30.78368184 18.89570582 C 16.95142043 29.27588801 20.07078402 H 16.05432421 29.44618907 19.45869074 C 15.34656045 29.71836351 22.12905480 H 14.64553194 30.36996920 21.60626176 C 15.68725602 29.96611330 23.59242987 H 14.99416154 29.38202420 24.22075870 C 15.59669296 31.40364200 24.02976326 H 16.51369427 33.44936041 22.27922007 C 14.43873494 31.95522062 24.44456702 C 14.70808752 33.35171921 24.88304091 C 13.06845317 31.37981825 24.53132416 H 12.51601534 31.54637371 23.59429673 H 12.50194175 31.87771447 25.32714403 H 13.07938135 30.29733974 24.71540908 O 13.92473550 34.16565239 25.31433951 C 17.51666537 28.89150294 22.60627961 O 18.61013021 28.39340118 22.54383887 H 18.94867743 30.12637230 20.21511529 C 16.72496908 32.43729616 24.14928577 C 17.33891236 32.99795541 22.84498798 H 17.99293693 33.81753748 23.18048605 C 18.09344729 32.02318805 21.97333900 C 19.46718854 31.62714653 22.43587757 H 19.96993877 30.94389229 21.74522333 H 19.43716079 31.15582284 23.42616394 H 20.09065515 32.52867725 22.54045886 O 16.99524848 29.37359200 23.78648450 O 16.04517131 33.59711151 24.74907244 O 17.76465355 32.03873489 24.99055350 H 17.39518532 31.54456393 25.74085920 NAME = C18H17N3O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H17N3O2/c1-20-12-11-15(14-5-3-2-4-6-14)13-18(20)19-16-7-9-17(10-8-16)21(22)23/h2-10,13H,11-12H2,1H3/b19-18+ # SMILES : CN1CC[C](C=C1[N]c1ccc(cc1)N(=O)=O)c1ccccc1 # Smarts: Unknown # Reference code: FADKIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.73140302 46.09781879 46.99398970 O 30.65909918 44.20600342 46.75073614 N 32.02664674 44.50989070 55.17488385 N 31.20106703 44.29389152 53.02999565 C 30.67905526 44.36566362 55.69574047 C 31.25913855 44.49588001 51.67075820 C 30.63638548 43.55581740 50.81555932 C 30.62273754 43.73686275 49.44329248 C 31.21415992 44.88028835 48.89607800 C 31.81054892 45.84372387 49.71243450 C 31.83037931 45.65390711 51.08540541 H 30.62505329 44.83915217 56.68381174 H 30.38350658 43.30574115 55.79095098 H 29.97489752 44.84947896 55.01309805 H 30.17427171 42.67758357 51.26417931 H 30.16023947 43.01110056 48.77823006 C 36.07338403 44.59135147 53.66536265 C 36.42925533 43.89831656 52.49185953 C 37.73278687 43.93133206 52.00789135 C 38.71789319 44.65748792 52.68271913 C 38.38570244 45.34245234 53.85177557 C 37.08177309 45.30300727 54.34214220 C 32.23557817 44.41324696 53.82142080 C 33.62300376 44.39304553 53.35862000 C 34.69031593 44.58655923 54.16957807 C 34.42393861 44.85452381 55.63109038 C 33.12954332 44.18455765 56.07349908 H 35.68034761 43.30530683 51.96780509 H 37.98513415 43.37918822 51.10276863 H 39.73885297 44.68177384 52.30279059 H 39.14570413 45.91172778 54.38678967 H 36.84252273 45.85301517 55.25186654 H 33.75410370 44.24254106 52.28933839 H 35.24886853 44.47973946 56.25187276 H 34.36224119 45.94289689 55.80580624 H 32.85203416 44.52428699 57.07983078 H 33.27399275 43.08716295 56.12790646 H 32.24605512 46.72926972 49.25478683 H 32.26982471 46.41304654 51.73201929 NAME = C27H46O2Si4:GW5000.v0 # Number of atoms: 79 # Common name: Unknown # InChI=1S/C27H46O2Si4/c1-28-30(29-2)25(26(31(3,4)5)23-20-16-13-17-21-23)24(22-18-14-12-15-19-22)27(32(6,7)8)33(9,10)11/h12-21,26-27,30H,1-11H3/b25-24-/t26-/m1/s1 # SMILES : CO[SiH](/C(=C(\C([Si](C)(C)C)[Si](C)(C)C)/c1ccccc1)/[C@H]([Si](C)(C)C)c1ccccc1)OC # Smarts: Unknown # Reference code: FALCAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.10101014 36.05661631 29.25010058 H 41.77651451 38.37345255 25.79997168 H 41.39016394 34.51387625 26.44778090 H 40.97408786 34.99258752 24.79270225 H 40.86428539 36.17480618 26.11591893 H 41.84990645 37.11735795 29.36541923 H 42.02799787 35.58391547 30.24098319 H 41.34346291 35.59572795 28.60485484 C 42.12396753 40.14077462 29.22506692 C 40.89820156 40.15414970 28.55757326 C 40.78521435 39.51302467 27.32357844 C 41.88335283 38.85501010 26.76935126 H 42.23144781 40.64306820 30.18653980 H 40.03908777 40.66377031 28.99329736 H 39.83724987 39.52537996 26.78521488 Si 43.24575393 35.80146067 25.36960050 Si 43.84647750 35.80006304 28.58979997 Si 46.86784771 37.70361718 25.93657634 C 44.18068097 36.57423580 26.86332094 C 44.30296269 38.08074988 26.88986657 C 45.43707338 38.74890539 26.51447548 C 43.11938447 38.82465133 27.43069500 C 44.17128834 34.23070629 24.87506516 C 43.32562998 36.95431224 23.87836946 C 44.15414794 33.93792646 28.47610936 C 45.09858800 36.51371830 29.80323795 C 49.21146223 38.26056300 24.71801860 C 48.06215870 35.49483029 27.01260087 O 48.03523437 38.73142748 25.36309104 O 47.46012788 36.77165582 27.17989572 H 46.56300680 36.74772495 24.81530880 H 45.18906018 36.16265913 26.67469597 H 45.21765843 34.45648046 24.62626508 H 43.70357845 33.79246086 23.98155645 H 44.16523367 33.46832076 25.66307130 H 42.81238962 37.91169589 24.03021354 H 42.86567514 36.46011949 23.01042039 H 44.36971200 37.17871496 23.62454559 H 43.39632627 33.42246779 27.87146568 H 44.11758159 33.50690453 29.48702163 H 45.14194818 33.70959855 28.05237680 H 46.10756872 36.51594678 29.36995690 H 45.11257035 35.91665915 30.72627238 H 44.85719984 37.54736040 30.07910681 H 48.99032981 37.44672727 24.00653852 H 49.94739111 37.89677435 25.45252890 H 47.78678729 35.03040180 26.05036899 H 47.72489856 34.83522054 27.82520747 H 49.15884599 35.57603869 27.06110995 Si 45.90789390 41.21896891 24.89165570 C 45.46136600 40.27343094 26.52944897 C 43.21986709 39.48508635 28.66744697 C 46.18283100 40.92138948 27.69422745 C 47.44462803 40.50537745 28.14654779 C 48.07590529 41.15125392 29.20918589 C 47.46760010 42.23462024 29.84568676 C 46.21245712 42.66048246 29.40901880 C 45.57996911 42.00753295 28.35147323 C 45.60794149 40.14086833 23.37441395 C 44.69789021 42.66871030 24.80878217 C 47.64807888 41.93311356 24.90187849 H 44.40979453 40.58645323 26.62640067 H 44.17311527 39.48501828 29.19300110 H 47.95107756 39.67539425 27.65705971 H 49.05491990 40.80372935 29.54091893 H 47.96346091 42.73738554 30.67586039 H 45.71654588 43.49890287 29.89945006 H 44.58729327 42.33208022 28.03512134 H 46.31671598 39.30627641 23.30965893 H 45.71700943 40.74840542 22.46435839 H 44.59070517 39.72812418 23.38152847 H 43.65422652 42.32426136 24.78905113 H 44.87437164 43.26042018 23.89901681 H 44.81859726 43.34051782 25.66953379 H 47.75852356 42.66229002 25.71579909 H 47.84755484 42.45010631 23.95222033 H 48.40080799 41.15060616 25.04377845 H 49.65745152 39.09566470 24.16135894 NAME = C36H33NO9PS:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C36H33NO9PS/c1-42-35(38)33(37(28-18-8-3-9-19-28)48(40,41)32-26-16-7-17-27-32)34(36(39)43-2)47(44-29-20-10-4-11-21-29,45-30-22-12-5-13-23-30)46-31-24-14-6-15-25-31/h3-27,33,47H,1-2H3/t33-/m1/s1 # SMILES : COC(=O)[C@H](N(S(=O)(=O)c1ccccc1)c1ccccc1)[C](P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)C(=O)OC # Smarts: Unknown # Reference code: FAQBUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 131, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.29933936 44.23344797 27.60773456 H 35.25054414 42.79422268 25.75039513 C 30.93558416 42.43859325 30.64194770 H 31.43068090 41.96441242 31.48768409 C 30.73214815 41.73457813 29.45450880 H 31.05277459 40.69640422 29.37571555 C 30.13315266 42.36751766 28.36205439 C 33.82265373 43.17681032 27.32481127 H 33.13977683 42.38442985 27.01844429 C 35.00407513 43.40733420 26.61765951 C 33.05531422 46.67730114 25.54946234 H 34.09223139 46.81766787 25.23003183 H 32.74572776 45.63909879 25.37349629 H 32.38640655 47.35179678 24.99933339 P 30.46855112 46.94266237 29.80111134 S 34.42431335 45.29236360 31.46879312 O 30.79943321 46.58055308 26.97156307 O 33.04868201 46.97116608 26.95243598 O 35.34969515 48.19790497 29.16515008 O 33.38291149 49.31514509 29.02244653 O 33.93263354 46.29921471 32.39872568 O 34.02514292 43.90735516 31.62686161 O 30.82612053 47.20916286 31.33899318 O 29.46079971 45.70083660 29.72869397 O 29.37391691 48.03517680 29.35703802 N 34.01587329 45.82191217 29.94450482 C 31.96013731 46.92125703 29.01467869 C 31.84813565 46.80083702 27.58587918 C 33.25085245 47.07451264 29.77323860 H 33.00889073 47.38323630 30.79917939 C 34.14098513 48.22281874 29.25841673 C 34.10266893 50.48345767 28.58892991 H 33.34299913 51.26081628 28.47318580 H 34.85221611 50.77801706 29.33438275 H 34.60563264 50.28781170 27.63347047 C 30.04550842 46.96330053 32.47230799 C 30.74352239 46.53178286 33.59904267 H 31.82073659 46.38300840 33.52848420 C 30.03533747 46.29791787 34.77708944 H 30.57184283 45.95779870 35.66245764 C 28.65276392 46.49139519 34.82318518 H 28.10392423 46.30365256 35.74523812 C 27.97597590 46.92512956 33.68280261 H 26.89733215 47.07745701 33.71041673 C 28.66661290 47.16955225 32.49384978 H 28.13933947 47.50823606 31.60437807 C 29.93506393 44.37866134 29.65003009 C 30.53017207 43.77023101 30.75154888 H 30.68735880 44.32172180 31.67635611 C 29.73528843 43.70127726 28.45057612 C 29.78292413 49.35898792 29.11052828 C 29.96967325 49.75480460 27.78950499 H 29.85404203 49.01958090 26.99485862 C 30.31811121 51.08015101 27.53127861 H 30.46726208 51.40351504 26.50126588 C 30.47678063 51.98765917 28.58154844 H 30.74572711 53.02293341 28.37306005 C 30.28593239 51.56782628 29.89903806 H 30.40714619 52.27165640 30.72205756 C 29.93314829 50.24540297 30.17349799 H 29.77644988 49.90513866 31.19592475 C 34.36980062 44.98595775 28.82899074 C 33.50742901 43.96071906 28.43319042 H 32.59735909 43.78952283 28.99841845 C 35.87312586 44.42206028 27.02601483 H 36.79989147 44.60075753 26.48047490 C 35.56125902 45.21270557 28.13094632 H 36.21382775 46.02156078 28.45156554 C 36.20659975 45.32920399 31.47467955 C 36.86511372 46.54863253 31.65092052 H 36.29177638 47.45781050 31.81794879 C 38.25652043 46.57836421 31.59867017 H 38.78038603 47.52387957 31.73591359 C 38.97699724 45.40344212 31.36564334 H 40.06568915 45.43398773 31.32226694 C 38.30672565 44.19196505 31.18867558 H 38.86828901 43.27602858 31.00657854 C 36.91352881 44.14814720 31.24253207 H 36.36897468 43.21604317 31.10600269 NAME = C33H34NO4P:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C33H34NO4P/c1-31(2)35-29-30(36-31)33(27-21-13-7-14-22-27,28-23-15-8-16-24-28)38-39(34(3)4)37-32(29,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h5-24,29-30H,1-4H3/t29-,30-/m1/s1 # SMILES : CN(P1OC(c2ccccc2)(c2ccccc2)[C@H]2[C@H](C(O1)(c1ccccc1)c1ccccc1)OC(O2)(C)C)C # Smarts: Unknown # Reference code: FAZQAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.81812361 22.77734330 16.79413445 H 22.23239006 17.49341163 15.69756671 H 24.38374350 23.64142253 16.29096245 C 25.40003764 21.60153255 18.81590413 H 25.42323812 21.54274844 19.90429773 H 24.42618182 23.53189763 18.77876845 C 26.04936824 16.93570614 16.05395733 C 25.18384749 15.84050001 16.04401877 C 23.80897182 16.03292347 15.90876427 C 30.37019930 16.87641269 13.40631279 H 27.12051351 16.78463060 16.16829598 H 25.58866797 14.83326823 16.14448698 H 23.13245671 15.17835125 15.90172563 H 30.20209620 16.72594664 14.47124686 P 29.13867849 19.87833075 16.30187166 O 27.72269265 19.00957361 16.52144937 O 29.75496534 18.95306981 15.02747979 O 25.69379054 19.93551615 13.57038304 O 27.28582622 18.89207878 12.31047435 N 30.00454751 19.17191529 17.55334833 C 26.50266482 19.43441804 15.87626900 C 26.85030420 19.83912797 14.39995823 C 27.78299109 18.86004326 13.64704925 C 29.31348120 19.17178838 13.66962801 C 25.55291939 18.23843683 15.92541972 C 23.30595726 17.33008565 15.79368775 C 24.16981169 18.42348206 15.80494442 C 25.91848666 20.61812329 16.65678920 C 25.93107487 20.56190044 18.05751444 C 25.35311853 21.73495044 16.03235415 C 29.74823868 20.57390843 13.21922800 C 28.96489795 21.43559570 12.44368499 C 29.44771743 22.68958922 12.06013776 C 30.72552033 23.09912552 12.43367596 C 31.52308989 22.23907686 13.19236747 C 31.03930291 20.99249712 13.57798465 C 30.00717292 18.09628241 12.82321111 C 30.24127807 18.29120716 11.45767387 C 25.87918317 19.11898720 12.38646564 C 25.11032939 17.80271436 12.50473902 C 25.45394004 19.92915734 11.17177529 C 31.09801044 19.95045432 18.11608004 C 30.09817456 17.73228013 17.75673440 H 27.32162861 20.83630989 14.45711111 H 27.68835288 17.84396351 14.06622315 H 23.76779814 19.43125347 15.71779094 H 26.37423337 19.69680249 18.54919670 H 25.31110423 21.79341548 14.94566537 H 27.97760134 21.12486809 12.11699932 H 28.81532395 23.34576282 11.46161679 H 31.10088069 24.07746144 12.13378094 H 32.52904892 22.54086188 13.48478368 H 31.66634556 20.32653978 14.16917737 H 29.96669706 19.23668720 10.99271059 H 24.04819229 18.00041004 12.69055441 H 25.48828592 17.18931874 13.32915434 H 25.20988306 17.23411185 11.57140032 H 24.37602584 20.12706097 11.21028175 H 25.67613309 19.37408438 10.25241624 H 25.98686327 20.88644905 11.14948267 H 30.94928920 21.01313304 17.88443357 H 32.08108446 19.64349862 17.71453068 H 30.98935067 17.30206036 17.26648275 H 29.20502992 17.24209247 17.35631934 H 31.12489626 19.83611379 19.21144719 H 30.15565101 17.51187673 18.83390022 C 31.18659009 16.07101265 11.27534782 C 30.95827512 15.87168393 12.63730797 H 31.64797332 15.28688107 10.67493226 H 31.24187060 14.92954876 13.10728625 C 30.82446622 17.28467749 10.68898827 H 31.00093086 17.45301998 9.62646663 NAME = C16H20F6NO4P:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C16H20F6NO4P/c1-12(2,3)8-7-23-9(10(24)13(4,5)6)14(16(20,21)22,27-28(23)26-8)11(25)15(17,18)19/h7,9H,1-6H3/t9-,14-,28-/m1/s1 # SMILES : O=C(C(C)(C)C)[C@H]1n2cc(op2O[C@]1(C(=O)C(F)(F)F)C(F)(F)F)C(C)(C)C # Smarts: Unknown # Reference code: FEDNEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 32.93365471 52.37786331 50.04451342 F 28.22890723 50.78320643 48.29932457 F 27.20645703 51.01014953 50.20625040 F 28.39385743 52.66446329 49.40870109 O 33.04947161 51.08112873 46.68827262 O 29.74170354 48.50486076 49.29589345 O 30.93547528 51.45772935 48.42718037 N 32.49995287 49.53493886 48.50072168 C 34.16661123 50.78100261 47.48276199 C 33.86533004 49.92157561 48.46711438 C 31.78781531 49.61241120 49.77038317 C 30.84326606 48.39494207 49.80814342 C 32.80688640 46.82035806 50.25449995 C 30.45985621 45.93144781 50.01508803 C 30.99335545 50.98813911 49.75833031 C 28.32891757 51.31261309 49.53044580 H 34.45019341 53.30753093 46.50501875 H 35.00974651 51.32445349 44.93217864 H 33.03551488 46.73048678 49.18525498 H 29.39164818 46.12511562 50.16312161 H 30.61949202 45.73671257 48.94632626 F 32.01444380 51.60189821 51.86549651 F 31.03086527 53.18993967 50.73071843 O 29.42125007 50.44888649 51.49870728 C 31.31405139 47.11263237 50.49475402 C 31.06463999 47.36929579 52.00536030 C 31.74973435 52.05360727 50.61477768 C 29.57531842 50.81873003 50.35895514 H 32.50229251 49.59214887 50.59892031 H 33.06882855 45.87113097 50.74124860 H 33.46331080 47.58991638 50.68235234 H 31.37640392 46.48175012 52.57292248 H 31.63462263 48.22879108 52.38345001 H 30.00287622 47.55756245 52.20589487 H 30.73166050 45.02560108 50.57303814 C 35.45373437 51.44130088 47.07797568 C 35.26276603 52.97282657 47.16131318 C 36.58441876 51.01054846 48.02608376 C 35.80604529 51.03636677 45.62931649 H 36.18526001 53.48306886 46.85227317 H 35.02240188 53.28305919 48.18660639 H 37.52114955 51.50056456 47.72938363 H 36.37223173 51.29882103 49.06472046 H 36.75227023 49.92515190 47.99083311 H 36.73377372 51.53321332 45.31351455 H 35.95390722 49.95083571 45.55021123 H 34.55026671 49.49662989 49.19224247 NAME = C31H36F4N2:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C31H36F4N2/c1-17(2)21-11-9-12-22(18(3)4)29(21)36-16-37(31-27(34)25(32)15-26(33)28(31)35)30-23(19(5)6)13-10-14-24(30)20(7)8/h9-20H,1-8H3/b36-16+ # SMILES : CC(c1cccc(c1/N=C/N(c1c(F)c(F)cc(c1F)F)c1c(cccc1C(C)C)C(C)C)C(C)C)C # Smarts: Unknown # Reference code: FEKSEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 24.46547815 12.16327923 22.46387574 N 27.02165517 11.02420728 22.76907246 N 27.29533016 9.07933618 24.03861077 C 27.15847636 11.62229796 21.45946108 C 28.02715147 12.72563141 21.31198121 C 28.13105862 13.31402515 20.04694839 H 28.78656001 14.17408745 19.90931887 C 27.43433339 12.80369688 18.95691748 H 27.53468558 13.27117107 17.97728033 C 26.61856201 11.68875683 19.11534728 H 26.08572529 11.29017040 18.25205211 C 26.45066838 11.07919133 20.36414554 H 28.78257655 12.54561081 23.29072038 C 30.35660308 13.32975974 22.10742143 H 30.56265940 14.06714280 21.31926392 H 30.72504150 12.35484713 21.76101720 C 25.53446170 9.86974601 20.48724645 H 25.40615599 9.64987887 21.55556824 C 24.13218619 10.13399191 19.91467295 H 24.15337697 10.26728937 18.82399809 H 23.47499409 9.27946512 20.12645036 H 23.68061798 11.02963844 20.35654095 C 26.16595295 8.63095134 19.82561814 H 27.14157058 8.38389824 20.26467941 H 25.51263653 7.75565340 19.94347037 H 26.31984668 8.79253566 18.74930190 C 27.93994591 7.84967723 24.24445205 C 27.11462810 6.73023745 24.52622415 C 27.71496440 5.49155845 24.75131719 H 27.09080315 4.62056301 24.95136461 C 29.10197126 5.34898808 24.72574890 H 29.55659731 4.37367155 24.89948768 C 29.90283034 6.46221705 24.49627265 H 30.98782939 6.34752860 24.50827838 C 29.35353299 7.72938139 24.26089386 C 25.60551857 6.90294717 24.52147547 H 25.42179284 7.96011106 24.76953530 C 24.88169911 6.03968996 25.56158929 H 25.30249200 6.18448309 26.56544229 H 23.81609045 6.30569999 25.59850105 H 24.93652575 4.96724631 25.32450204 C 25.03605888 6.66281216 23.11113889 H 23.95600075 6.86812307 23.08116120 H 25.52616919 7.30797702 22.37208080 H 25.19408292 5.62011861 22.79882645 C 30.28123354 8.92678554 24.09269641 H 29.65919182 9.82910965 24.05053944 C 31.20902003 9.10196344 25.30661605 H 31.91098176 8.26291841 25.41270103 H 30.62768727 9.17296832 26.23490453 H 30.42044083 8.79077963 21.90789061 C 27.52280844 9.75067685 22.97829209 H 28.11989089 9.39590835 22.12553368 C 26.38186097 11.72774281 23.81356948 C 25.12010540 12.31777257 23.62785025 F 23.29804739 13.59941294 24.40098294 C 28.86261841 13.26004616 22.46433380 C 28.33548564 14.61536902 22.96608182 H 28.42388440 15.38912305 22.19009888 H 27.27785191 14.55255654 23.25397864 H 28.90667085 14.95126919 23.84256618 C 26.98763474 11.91086422 25.07140545 C 26.35152686 12.63109645 26.07859197 C 25.10967762 13.21877684 25.87800077 C 24.50867900 13.05729414 24.63830095 F 26.98003221 12.78151082 27.26062926 H 24.62522037 13.78896746 26.66687820 H 30.94148635 13.61997296 22.99101827 H 31.80401194 10.02078294 25.20522682 C 31.08263004 8.86426254 22.78168887 H 31.70419717 9.76372182 22.66265024 H 31.75016972 7.99099864 22.75836654 NAME = C38H38BrN3O:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C38H38BrN3O/c1-36(2,3)24-19-26(23-17-32(30-13-9-11-15-40-30)42-33(18-23)31-14-10-12-16-41-31)34-27(20-24)38(7,8)28-21-25(37(4,5)6)22-29(39)35(28)43-34/h9-22H,1-8H3 # SMILES : Brc1cc(cc2c1Oc1c(cc(cc1C2(C)C)C(C)(C)C)c1cc(nc(c1)c1ccccn1)c1ccccn1)C(C)(C)C # Smarts: Unknown # Reference code: FEKWID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.29186392 15.78933465 39.36620497 C 27.64665352 12.62056386 34.48730696 H 27.06181957 12.26072214 33.64360945 C 27.25108836 13.82227497 35.09237578 C 26.03992192 14.59240508 34.56706908 C 25.79662260 15.84540949 35.40803808 C 24.73123978 16.69991785 35.11148069 H 24.08095063 16.43373705 34.27765584 C 24.46621591 17.87334380 35.82561015 C 25.32130107 18.17744861 36.88702672 H 25.15630423 19.06860438 37.48898642 C 26.39580579 17.35332193 37.24065179 C 26.62168724 16.18969675 36.48202834 C 26.30706114 15.01026262 33.09942459 H 25.45230319 15.56064674 32.68494557 H 26.48056475 14.13126097 32.46501774 H 27.19167302 15.65647358 33.03875879 C 24.78874030 13.68262805 34.63813731 H 24.59265444 13.37881955 35.67397519 H 24.92432912 12.77596633 34.03447268 H 23.89994412 14.20449813 34.26043263 C 23.27380422 18.75912405 35.43673194 C 21.96741626 17.94767967 35.58484637 H 21.96215109 17.06011868 34.93823039 H 21.09821759 18.56400554 35.31344294 H 21.83551821 17.60668730 36.62063529 C 23.43507490 19.21830154 33.97041184 H 24.36240546 19.79263730 33.84113152 H 22.59151965 19.85784055 33.67332545 H 23.46892022 18.36873268 33.27560332 C 23.16684331 20.01148106 36.32245601 H 23.01330101 19.75607832 37.38000735 C 28.25908445 10.18229756 33.07007907 H 27.21787343 10.03397759 33.38882572 H 28.60365300 9.23861215 32.62592620 H 28.27282026 10.94275942 32.27684522 H 28.10174543 9.30351198 35.68555897 H 22.30734971 20.61622397 36.00268114 H 24.06149910 20.64509164 36.24872944 Br 30.11131228 14.19262806 38.10823067 O 27.71957926 15.44725910 36.84407939 N 28.88253821 18.51411540 40.54438016 N 28.30428827 15.06505811 41.45652420 C 28.52883967 19.39565584 39.59676370 C 27.73052649 19.04625241 38.50080879 H 27.50631633 19.80433306 37.75351946 C 27.62239003 16.82359044 39.38074650 C 28.43365885 17.25322725 40.43669780 C 28.85142461 16.29502172 41.49562202 C 29.78577567 16.66920868 42.47381085 H 30.19357943 17.67736921 42.45490553 C 30.16319148 15.73753150 43.43462143 H 30.88960553 16.00147625 44.20375054 C 29.59992414 14.46183003 43.39629058 H 29.86639857 13.69929100 44.12734151 C 28.67660637 14.18216434 42.38698512 H 28.21114479 13.19516263 42.32143204 C 29.10789337 13.55643636 36.62333301 C 29.47629680 12.37298587 36.00570348 H 30.34359257 11.83932195 36.39022841 C 28.74602045 11.87608733 34.91389533 C 27.99822576 14.29124022 36.17381095 C 29.17366308 10.56078806 34.24688753 C 29.11892375 9.42034615 35.28766741 H 29.78939028 9.60850765 36.13626451 H 29.41967378 8.46728048 34.82931126 C 30.61538190 10.70534427 33.71104113 H 30.67780744 11.51552762 32.97191590 H 30.94018926 9.77328650 33.22666548 H 31.32976616 10.93038249 34.51354811 N 28.67019538 21.67632372 38.80220827 C 29.03078142 20.78844586 39.74909002 C 29.84010759 21.14330497 40.83952716 H 30.09613628 20.38282010 41.57374168 C 30.28716073 22.45542376 40.94716296 H 30.91705493 22.75659722 41.78465258 C 29.91734362 23.37754148 39.96778399 H 30.24393990 24.41598002 40.01032358 C 29.10895631 22.93279454 38.92008323 H 28.79621720 23.62348495 38.13242325 NAME = C35H35P2:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C35H35P2/c1-28-24-29(2)35(30(3)25-28)26-37(33-20-12-6-13-21-33,34-22-14-7-15-23-34)27-36(31-16-8-4-9-17-31)32-18-10-5-11-19-32/h4-25,27,37H,26H2,1-3H3 # SMILES : Cc1cc(C)c(c(c1)C)CP(c1ccccc1)(c1ccccc1)[CH]P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: FEMLIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.10078690 30.28001796 32.07154256 H 41.05123248 30.81194508 32.13607877 C 39.96783991 28.99929647 32.61212683 H 40.82130265 28.52848883 33.10216491 C 38.75304287 28.31886603 32.52053079 H 38.64947661 27.31772084 32.93925271 C 37.66932979 28.93163250 31.88445764 H 36.71569269 28.40831496 31.80509286 C 37.80086939 30.21131735 31.34913884 H 36.94773986 30.67655616 30.85226918 C 38.77602357 31.42209204 28.23978967 H 39.42227204 30.61507702 28.58882972 C 38.31777462 31.42039881 26.92348359 H 38.60623824 30.61293438 26.24913482 P 41.57122315 34.40593873 30.73542504 P 39.13243270 32.63871781 30.82648906 C 40.87196029 32.87115336 30.56275241 H 41.45925420 32.16580204 29.96593010 C 40.82061231 35.22970738 32.22296344 H 41.36444956 34.79313064 33.07020187 H 39.81181454 34.78866500 32.23424290 C 40.78055267 36.72846716 32.28989586 C 39.69165106 37.42644927 31.71982730 C 39.68643981 38.82402098 31.74695605 H 38.84544655 39.35209569 31.29236759 C 40.71957861 39.55995949 32.33048936 C 41.77532557 38.85120769 32.91038188 C 41.82597153 37.45376598 32.90448250 C 38.54666644 36.70379377 31.06085320 H 38.09702980 35.94558947 31.71721675 H 38.86714813 36.17552030 30.15064813 H 37.75991550 37.41123842 30.77326109 C 40.67788822 41.06468597 32.37125462 H 40.10310708 41.47410628 31.53067106 H 40.20084849 41.42140518 33.29708341 H 41.68638932 41.49719676 32.33897744 C 41.43566700 35.57538947 29.32151346 C 40.80252795 35.09168084 28.16914300 H 40.45140296 34.06045765 28.14997155 C 40.60191269 35.92528136 27.06882272 H 40.09853238 35.53561414 26.18407605 C 41.03229404 37.25178978 27.11186744 H 40.86727115 37.90864378 26.25747255 C 41.67599947 37.73899128 28.25226133 H 42.01371356 38.77470550 28.29070894 C 41.88266878 36.90760421 29.35177389 H 42.37892708 37.30802799 30.23417112 C 38.41952764 32.45503286 29.12160099 C 37.48974190 32.45079635 26.46522579 H 37.13338035 32.44849015 25.43483209 C 37.11541709 33.47481059 27.33546808 H 36.46234204 34.27663389 26.98884523 C 37.57481787 33.47136180 28.65510227 H 37.28554629 34.27401764 29.33556758 H 42.59066885 39.40216277 33.38464634 C 43.00998400 36.77025419 33.54103560 H 43.65615462 36.28024686 32.79942140 C 43.36497874 34.21296377 31.02632416 C 44.34875583 34.82152134 30.23862590 H 44.06230094 35.44758583 29.39508765 C 45.70063666 34.62401523 30.52818979 H 46.45995102 35.09827968 29.90649471 C 46.07796509 33.82114034 31.60434077 H 47.13368888 33.67182748 31.83072915 C 45.09997035 33.19847983 32.38493430 H 45.38997689 32.56019386 33.21949104 C 43.75140794 33.38658318 32.09328309 H 42.98479828 32.88302113 32.68360246 H 42.70643841 35.99289459 34.25705528 H 43.62423272 37.49762444 34.08488661 NAME = C36H32O12:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C36H32O12/c1-39-25-9-17-20(12-28(25)42-4)35(21-13-29(43-5)26(40-2)10-18(21)33(17)37)23-15-31(45-7)32(46-8)16-24(23)36(48-35)22-14-30(44-6)27(41-3)11-19(22)34(38)47-36/h9-16H,1-8H3/t36-/m1/s1 # SMILES : COc1cc2c(cc1OC)[C@@]1(OC32c2cc(OC)c(cc2C(=O)c2c3cc(OC)c(c2)OC)OC)OC(=O)c2c1cc(OC)c(c2)OC # Smarts: Unknown # Reference code: FENCIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.49407195 -2.24950890 28.81476077 H 9.95336432 -3.10790373 28.49031456 H 10.61248370 -1.96328803 27.27753356 C 10.96539466 2.81921019 29.03264740 C 9.77471225 2.41263932 29.63778326 H 9.15860506 3.14763727 30.14302105 C 9.36556304 1.08183268 29.60556193 C 10.18031560 0.10598432 28.96351387 C 11.35954404 0.51363039 28.36297417 H 12.01351454 -0.18466939 27.84483567 C 11.75695408 1.86464550 28.37981929 C 7.38338539 1.58217976 30.82411943 H 7.03151477 2.36097315 30.13151142 H 6.52959933 1.01132679 31.20022205 H 7.90892581 2.06227948 31.66225054 C 8.42611007 7.18814513 31.14514498 C 7.95356377 5.82797397 31.44931539 O 8.21706625 0.62676223 30.15828302 O 9.70676271 -1.16992626 28.99264787 O 6.88887970 5.44267088 31.87798240 O 8.99086940 4.96184119 31.18455507 C 7.76225401 8.40259863 31.33206521 H 6.74365632 8.40837649 31.71334663 H 5.89832167 10.46097641 30.96056967 C 14.16216676 4.08352367 26.49508024 H 14.73745729 3.28859337 26.02483338 C 14.36080442 5.41823010 26.18619341 C 16.07347148 4.93858907 24.61115213 H 15.45956286 4.24534037 24.01507203 H 16.72217605 5.51680492 23.94611276 H 16.69116824 4.36005586 25.31597617 O 15.26643947 5.89742419 25.29003794 C 11.46588399 4.25044534 29.19714881 C 12.98084313 2.24146573 27.65005180 C 13.18550047 3.69278161 27.42794585 C 13.56117387 6.39876760 26.83655905 C 12.61155290 6.00974948 27.77892363 H 11.99026346 6.75055694 28.27333210 C 12.41093442 4.65862112 28.08000429 C 13.09572249 8.70651919 27.14634380 H 13.33378572 8.69590936 28.22247764 H 12.00599499 8.61068591 27.01279588 C 12.14401331 4.41826559 30.55194839 C 13.32387115 3.84444531 31.02324197 H 13.90356767 3.17606210 30.39036484 C 13.74501693 4.14924792 32.31687929 C 12.97456393 5.02965332 33.13725830 C 11.79527451 5.58493827 32.64647463 H 11.18794530 6.24850593 33.25852708 C 11.39760091 5.26483422 31.34575611 C 10.16212323 5.67193108 30.60370920 C 9.72009034 7.11818067 30.66090635 H 11.46089183 8.23078573 30.01753373 C 15.67310009 2.76912464 32.12553708 H 16.05120525 3.24928177 31.20928822 H 16.51535186 2.49800060 32.76905022 H 15.11046148 1.86193085 31.85530373 H 11.74016541 5.69858382 35.44780594 O 13.75883131 1.40040766 27.18416592 O 13.80324228 7.68345151 26.46121277 O 14.87630880 3.66722649 32.89487248 O 13.48652082 5.25598357 34.37855985 O 10.36327064 5.21124553 29.28025620 H 13.43485634 9.65040276 26.70743431 C 10.43187147 8.28076073 30.36648543 C 9.79966763 9.51279934 30.56526322 C 8.44908174 9.57502543 31.03747783 C 12.74384177 6.10558348 35.24549097 H 13.31365562 6.14758730 36.17873767 H 12.64732790 7.12223517 34.83082179 C 11.71550102 10.76564486 29.89456312 H 11.79387694 10.34422448 28.88198068 H 11.98742047 11.82501815 29.86802954 H 12.39849001 10.22958449 30.57194958 C 6.60849240 10.95266526 31.64343076 H 6.49548234 10.53119324 32.65451425 H 6.40380990 12.02690408 31.67146879 O 10.37128337 10.72546273 30.36138384 O 7.95024113 10.83010629 31.17510869 NAME = C21H18NP:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H18NP/c1-16-19-14-8-9-15-20(19)22-21(16)23(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,22H,1H3 # SMILES : Cc1c([nH]c2c1cccc2)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: FENLUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 56.78468785 42.53820566 31.63545711 H 54.06270677 43.07137892 31.17619691 H 54.03974914 43.19794303 32.94085424 P 53.18894018 47.07370704 32.29512657 N 55.99646924 46.88150688 31.95182676 C 54.77277606 46.22542932 32.04172890 C 54.98607366 44.85754145 31.94026244 C 56.40066153 44.67233491 31.78087264 C 58.58880438 43.71313046 31.47987313 C 59.16282916 45.00203266 31.47354622 C 58.38180907 46.14315180 31.62083030 H 58.82879870 47.13752771 31.61598224 C 57.00328025 45.96459393 31.77854173 C 53.95527181 43.78005033 32.01041264 H 52.94121013 44.19850183 31.97151767 C 53.65414561 48.74595515 31.66140083 C 53.50328084 48.96606422 30.28265269 H 53.09838592 48.17062668 29.65472111 C 53.86689774 50.18514921 29.71255180 H 53.74703501 50.33852992 28.63991967 C 54.37266387 51.21069570 30.51531326 H 54.64881582 52.16720338 30.07175394 C 54.51536690 51.00701307 31.88856706 H 54.90586448 51.80421809 32.52179641 C 54.16168767 49.78212255 32.45986134 H 54.27687337 49.63282691 33.53352108 H 56.09364859 47.88943773 31.93888037 H 51.09111283 48.74572922 36.43703243 C 53.17322378 47.34723984 34.11697824 C 52.05950952 48.01010739 34.65881941 H 51.26813885 48.36536825 33.99595926 C 51.95784097 48.22259132 36.03236733 C 52.95768875 47.75439044 36.88901077 H 52.87475149 47.91152055 37.96437906 C 54.05801078 47.07751290 36.36154648 H 54.83958026 46.70500788 37.02433377 C 54.16856339 46.87684256 34.98385153 H 55.03241960 46.34839616 34.58050605 H 59.23530936 42.84356926 31.36345645 H 60.24094741 45.10527401 31.35213648 NAME = C31H39ClO3:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C31H39ClO3/c1-29-13-9-24(33)18-23(29)17-22(8-7-20-3-5-21(19-32)6-4-20)28-25(29)10-14-30(2)26(28)11-15-31(30)16-12-27(34)35-31/h3-6,18,22,25-26,28H,7-17,19H2,1-2H3/t22-,25+,26+,28-,29+,30+,31-/m1/s1 # SMILES : ClCc1ccc(cc1)CC[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C # Smarts: Unknown # Reference code: FERVAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.19787850 50.71630629 38.45025388 C 40.09063454 49.73249413 37.28647426 C 40.17916686 50.43451666 35.94486758 H 40.90710406 48.99083532 37.31920374 H 39.15412219 49.16124740 37.32012644 H 40.17609600 50.16577842 39.40076831 C 41.01402407 51.64098563 35.91256527 C 41.63683073 52.17187968 36.99038579 C 42.22060471 54.49961885 37.75962685 C 41.45007743 51.62452245 38.40290265 C 40.89602952 55.16360077 37.32708017 C 41.07441500 56.26537223 36.25931825 C 41.75325452 57.49432060 36.80948730 C 41.05116560 58.38098154 37.64090133 H 39.30564496 51.36398917 38.44367888 H 41.16223689 52.07974698 34.92309144 H 40.20639867 54.40131186 36.93478031 H 40.38831438 55.61305916 38.19258127 H 41.64703204 55.87394076 35.40497115 H 40.08297839 56.53783226 35.86788633 H 39.99153952 58.20694585 37.83712674 O 42.29173941 55.86106985 43.83317180 O 41.44414069 55.65151589 45.91028512 C 42.24482918 53.97299489 39.21098751 C 41.23256143 52.81868481 39.40561178 C 41.14920541 52.35132970 40.87344358 C 40.94482320 53.50172372 41.87239136 C 42.02996010 54.57405484 41.70950771 C 42.00635316 55.07166082 40.24682517 C 42.72213200 56.91945078 41.65511244 C 41.82275980 55.93854836 42.45176001 C 40.35488127 56.41153751 42.59256212 C 39.94012935 55.94633634 43.98438318 C 41.25891791 55.80003859 44.72785242 H 40.23900718 53.23360286 39.15291203 H 42.05890006 51.79771962 41.14388100 H 40.32027387 51.63985809 40.98856795 H 39.95079075 53.94291184 41.69637616 H 40.93918060 53.09756662 42.89640073 H 40.97991790 55.44922532 40.08359434 H 42.69390153 57.00549371 39.45283310 H 42.25162350 57.90923496 41.59587950 H 40.32955673 57.50784553 42.53551693 H 39.71276514 56.03424941 41.78842839 H 39.28793270 56.64193862 44.52370581 H 39.43924272 54.96765700 43.98420172 H 42.93119989 50.06474311 37.97218579 H 42.57720689 50.25283785 39.69852689 Cl 43.61261318 62.38587805 37.60453107 C 42.57587543 53.33239301 36.82068124 C 41.68391161 59.47372742 38.22515484 C 43.04568102 59.71658510 37.99816997 C 43.74729666 58.84556496 37.15712917 C 43.10872911 57.75394466 36.57061234 C 43.73001151 60.88333650 38.63282774 H 42.58022141 53.65086583 35.76857090 H 43.60385001 53.00151951 37.04867875 H 43.02143379 55.25052803 37.67888923 H 41.11640630 60.15264752 38.86360691 H 44.80468815 59.02614275 36.95807849 H 43.67451211 57.08729347 35.91784752 H 44.80138743 60.70669792 38.77020186 H 43.27964270 61.15291446 39.59345589 C 42.93282667 56.29799649 40.25256646 C 43.39838842 53.99523291 42.12652835 C 42.71513883 50.79980390 38.75767998 H 43.26490692 53.58198902 39.37502212 H 43.97968458 55.99445622 40.10660609 H 43.66799864 57.05157186 42.19439279 H 44.20697261 54.73146466 42.05073473 H 43.68124283 53.13601787 41.50820381 H 43.36420897 53.66237232 43.17068575 H 43.60541295 51.43230339 38.86443156 NAME = C17H21NO:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H21NO/c1-10-5-4-6-11-9-13-16-12(17(13,2)3)7-8-14(19)18(16)15(10)11/h4-6,12-13,16H,7-9H2,1-3H3/t12-,13-,16-/m0/s1 # SMILES : O=C1CC[C@H]2[C@@H]3N1c1c(C[C@@H]3C2(C)C)cccc1C # Smarts: Unknown # Reference code: FETXAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.78257649 30.06707582 28.28633786 H 22.86046681 31.88973436 24.34051712 H 22.58277061 35.44877604 28.04606412 H 22.87993892 37.61116360 24.95181713 H 22.27695063 37.05998774 26.52426711 C 23.35986914 32.24166976 26.36744495 C 23.62480943 32.47849233 24.85726544 H 24.59028332 31.99195373 24.64583172 C 23.67053271 33.95859427 24.32606109 H 22.79538986 34.16586961 23.69665794 C 23.70552682 34.80928744 25.57564736 H 22.70355778 34.74060024 26.02991129 C 24.66852939 30.54174729 28.72999567 H 25.38392566 30.69591361 27.90920546 H 25.11901819 29.85297812 29.45460657 N 24.11049830 33.03626710 27.23062993 C 24.27020118 31.93012495 30.78795093 C 24.31380800 31.84246579 29.38996265 C 24.05917002 33.01649782 28.65247961 C 23.83316821 34.25253961 29.30077418 C 23.59885054 35.49495402 28.47066112 H 23.62594571 36.38834545 29.10784784 C 24.64113991 35.57746144 27.34655402 H 25.60522213 35.91196457 27.75394673 C 24.22562995 36.23959926 25.95733175 C 25.45922828 36.68370636 25.16828684 H 25.90444108 37.58242366 25.61928553 H 26.24007819 35.91246757 25.12963636 H 25.18763835 36.93087670 24.13170855 C 23.18318983 37.35040521 25.97651529 H 23.58216823 38.26196576 26.44527709 C 23.82854422 34.29656453 30.69435232 H 23.65623483 35.25038440 31.19551062 H 24.56480832 34.10327998 23.70322814 C 24.66162118 34.22792350 26.60505349 H 25.65636988 34.01468064 26.18217081 H 24.45844583 31.02766609 31.37127218 C 24.02872963 33.13579770 31.44039241 H 24.01550668 33.17492421 32.52944981 NAME = C26H37N3O7:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C26H37N3O7/c1-16(2)22-25(32)29(18(5)19-9-11-20(34-6)12-10-19)23(17(3)4)24(31)27-15-21(30)35-13-7-8-14-36-26(33)28-22/h7-12,16-18,22-23H,13-15H2,1-6H3,(H,27,31)(H,28,33)/b8-7+/t18-,22+,23+/m1/s1 # SMILES : COc1ccc(cc1)[C@H](N1C(=O)[C@@H](NC(=O)OC/C=C/COC(=O)CNC(=O)[C@@H]1C(C)C)C(C)C)C # Smarts: Unknown # Reference code: FEXLAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.57412650 56.08516631 54.16307325 H 56.55262702 56.33629334 53.85262287 H 57.53920025 55.15050171 54.73780667 C 56.18848822 57.20653914 56.58200153 H 55.55287438 56.84011780 55.77640600 O 55.92357923 58.25591850 60.12061857 C 56.38679269 57.96349833 58.87089000 C 55.60263537 57.46587614 57.82326283 H 54.53901285 57.28068058 57.95459847 C 54.53693947 58.05283340 60.38017874 H 54.38362979 58.35001555 61.42209191 H 54.25347312 56.99553868 60.25781074 O 55.05297341 58.49053749 53.17391512 N 56.64589413 59.22894127 51.72258464 C 55.87651514 58.86348313 50.54825844 H 55.09645054 59.61611006 50.33115028 H 55.35661357 57.91442679 50.72230104 C 56.17109788 58.96980322 52.96441110 C 57.10662922 59.31825708 54.14570533 H 56.51151893 59.01699980 55.01447244 C 56.01940683 61.57220546 54.36935174 H 55.44696958 61.44103882 53.44188793 H 56.18166065 62.64889587 54.51160877 H 55.39291286 61.21272011 55.19913122 H 53.90792427 58.67768655 59.72672516 O 60.41106703 56.05021233 51.47691146 O 61.83352819 57.36296287 50.23240041 N 58.31697142 58.46568635 54.20539635 N 61.46782213 57.89194703 52.37363785 H 61.80591105 58.79340946 52.05253861 C 60.68040978 57.88605162 53.58931424 H 60.43532067 56.83263587 53.76234414 C 62.59963433 57.42379296 55.18124163 H 62.18066497 56.44103711 55.43894537 H 63.30511782 57.27968701 54.35162420 C 61.15074692 57.01341692 51.37358692 C 61.34105070 56.76030286 49.02526767 H 60.96531964 55.75021279 49.24812622 H 62.21397250 56.66386151 48.36294647 C 60.26210967 57.58152949 48.38696726 H 59.78324084 57.12639464 47.51468709 C 58.20811343 57.19771143 55.00579670 H 59.23606114 56.90190061 55.23905141 H 58.16958929 55.91357322 53.25686263 C 57.54793030 57.43515496 56.35207246 H 59.38269098 58.10747262 57.27324362 C 58.31716304 57.92292442 57.41991425 C 57.75619888 58.18735506 58.66034269 H 58.35863086 58.56504754 59.48547948 O 59.36948984 59.59164950 52.51418046 O 57.68278201 59.69075108 49.26472521 H 57.60633001 59.57052785 51.62938112 C 59.37989624 58.70673040 53.38586108 C 61.49942404 58.41754432 54.79727502 H 60.78914345 58.48331555 55.63636260 C 62.06069980 59.82654539 54.56727872 H 61.28736252 60.53409206 54.24138962 H 62.86027234 59.82398628 53.81186470 H 62.50213621 60.21273656 55.49544510 H 63.16764512 57.78635412 56.04867558 C 59.85113832 58.77181821 48.83078575 H 60.30903405 59.21475525 49.71735782 C 58.71738262 59.54060866 48.24047362 H 58.99792640 60.57237823 47.99410346 H 58.28738243 59.04754387 47.36064316 C 56.73861122 58.71572659 49.30872743 C 57.36436856 60.83583161 54.32687230 H 57.93843241 61.20891582 53.46883708 C 58.16829971 61.10190023 55.60362050 H 59.14763439 60.60812150 55.58672322 H 57.63133931 60.74282774 56.49392230 H 58.34150221 62.17963858 55.72609999 NAME = C19H20NO4S:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H20NO4S/c1-12-15-11-19(17(21)23-2,18(22)24-3)10-13(15)9-16(25-12)20-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3 # SMILES : COC(=O)C1(CC2=C(C1)C=C(S[C@H]2C)[N]c1ccccc1)C(=O)OC # Smarts: Unknown # Reference code: FEXPAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 62.00949614 64.80970640 58.08609811 H 60.46927202 66.04148167 56.30849788 O 60.89207397 64.50006278 58.42949894 O 62.30013355 65.88508392 57.31458868 C 63.50771809 64.44622381 60.84817349 C 62.94778770 62.76259288 59.22579200 H 62.02601218 62.31154413 58.84427079 C 62.85377593 63.17580771 60.67358242 C 62.25165013 62.45854752 61.65832842 H 61.76463619 61.50760858 61.43728330 C 62.18230166 62.85611179 63.04159695 C 61.51576773 62.51407859 65.27450033 C 60.47856941 63.36628314 65.69590953 H 59.77839998 63.75131521 64.95465955 C 60.34733267 63.70201432 67.04196964 H 59.53657980 64.36176161 67.35287449 C 61.23982713 63.19666289 67.99015191 H 61.13151211 63.45873878 69.04216827 C 62.26581981 62.34330922 67.57784781 H 62.96474136 61.93715365 68.30978072 C 62.40330493 61.99769494 66.23475958 H 63.19519528 61.32387503 65.90865886 N 61.61939770 62.11882107 63.93467093 S 62.91830420 64.44296559 63.50449552 C 61.15921696 66.66260119 56.89216315 H 60.62884004 67.06978827 57.76155448 H 61.56892568 67.46818580 56.27727439 C 64.05555106 63.76833829 57.17691339 C 65.93257958 64.24890127 55.83416845 H 65.31849150 64.53055821 54.97024625 H 66.81908794 64.88479505 55.90324693 H 66.21720918 63.19388550 55.74235010 O 63.65464722 62.98120447 56.34453850 O 65.20449767 64.47279346 57.06077343 C 63.59593520 65.09533257 62.03935181 C 64.07557840 64.91792880 59.53013673 H 63.96706897 65.99528579 59.35361843 H 65.15208696 64.69884096 59.46149981 H 63.75827212 62.02857261 59.09197441 C 64.29045713 66.41506728 62.22794239 H 63.95511144 67.14549066 61.47803003 H 64.09782542 66.83631368 63.22186354 H 65.37943066 66.30401047 62.11585129 NAME = C23H16O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C23H16O/c1-24-21-9-5-4-8-19-20(21)14-17-13-12-16-11-10-15-6-2-3-7-18(15)22(16)23(17)19/h2-14H,1H3 # SMILES : COc1ccccc2c1cc1c2c2c(cc1)ccc1c2cccc1 # Smarts: Unknown # Reference code: FEYBES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.11004010 45.28616324 32.17956456 C 26.27492019 44.25972300 29.63087349 H 26.81088400 43.74463348 30.42439753 C 26.13398100 43.64192493 28.40257521 H 26.57466995 42.65826513 28.24028537 C 25.41012069 44.26901672 27.36951306 H 25.32061968 43.79104895 26.39404201 H 28.42008085 45.30106781 30.10037082 C 26.80024550 45.90742339 32.19408157 C 25.83186423 46.19994674 31.17931563 C 25.70370639 45.52826279 29.89853775 C 24.86269945 47.20271123 31.49238588 C 24.01596011 47.71854481 30.46685236 H 23.33058004 48.52691322 30.72662455 C 24.06313352 47.23580806 29.19029302 H 23.43764942 47.66459970 28.40640040 C 24.86412054 46.09652618 28.88551880 C 24.77406657 45.46771004 27.61982597 H 24.15602502 45.93536868 26.85169699 C 24.72088223 47.68707674 32.82595525 H 23.93891343 48.42287341 33.02038390 C 25.50875131 47.22370365 33.84959765 H 25.35694683 47.56090452 34.87521470 C 26.57636229 46.35306386 33.53608120 C 27.62040675 45.87757468 34.37687533 H 27.68768883 46.03334665 35.44837621 O 29.76204042 44.61703200 35.45865836 C 30.88086144 44.08667835 36.16516966 H 31.01647914 43.01344074 35.96246196 H 31.80726800 44.62916240 35.92292636 C 29.74693637 44.61682250 34.09701118 C 30.80863153 44.07897417 33.37169561 H 31.62349149 43.64799929 33.94992158 C 31.00264169 44.06754874 31.97945457 H 31.95692875 43.64198745 31.66083014 C 30.18171475 44.51975087 30.95904520 H 30.58251753 44.43433527 29.94806006 C 28.87969217 45.04436640 31.05460702 H 30.64462008 44.22631445 37.22455277 NAME = C32H31N3O8S:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C32H31N3O8S/c1-21-12-14-28(15-13-21)44(41,42)33-19-30-29(23-8-4-3-5-9-23)11-7-6-10-24(31(30)22(33)2)20-43-32(36)25-16-26(34(37)38)18-27(17-25)35(39)40/h3-9,12-18,22,24,31H,10-11,19-20H2,1-2H3/b7-6-,30-29+/t22-,24+,31+/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CC2=C(CC=CC[C@@H]([C@H]2[C@@H]1C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)c1ccccc1 # Smarts: Unknown # Reference code: FIKDIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O -2.80877179 20.29568113 26.70856592 C 0.71597494 18.71994616 29.37910214 C -0.54764248 18.53285472 28.83110388 C -1.04571096 19.55214191 28.02697597 N 1.27260325 17.66966893 30.27225738 O 2.35212233 17.90830717 30.81552889 O 0.61579478 16.64032938 30.41157889 O -3.00783630 18.35176123 27.69294256 H -1.12493813 17.63325195 29.02659179 C 2.10110127 21.77657594 32.01657977 C 1.98790175 22.87531706 31.25327232 C 3.01613217 23.92171543 30.88797679 C 4.19537227 23.48805997 29.97957537 C 4.14928273 27.98909655 27.87673275 C 3.77976641 23.22685353 28.53477025 O 2.97385897 22.02078884 28.44718436 C 1.67523512 22.15289279 28.10673432 O 1.14779378 23.16879610 27.69943677 C 0.93960801 20.86803424 28.32827229 C 1.47301207 19.86018148 29.13701560 C -0.33437708 20.71986668 27.77323947 H 1.19044856 21.17910917 32.12755727 H 0.99301958 23.05092497 30.83523967 H 2.50076595 24.75019653 30.38215015 H 3.44774874 24.34967409 31.80327174 H 4.47420399 21.37368636 30.39201569 H 5.58561793 26.04140410 26.61885865 H 3.77033305 28.70712804 28.61333085 H 3.29938425 27.38729659 27.52346508 H 4.52168973 28.55575914 27.01166955 H 4.65265823 23.04571570 27.89507244 H 3.20847809 24.06706581 28.12222825 H 2.45357764 19.96583165 29.58887976 H -0.76471483 21.50758995 27.15872573 N 7.24822689 23.07117253 30.91538686 C 6.53876315 23.32097917 32.18740598 C 5.26814097 22.51950981 32.04456902 C 4.48649756 22.04786239 33.03306823 C 3.28072877 21.17038003 32.73692499 C 5.01979502 22.30915288 30.57266146 C 6.45124012 22.21128068 29.99972024 C 6.99547126 20.78489770 29.97478415 S 8.27154697 24.21608944 30.29405045 O 9.00490947 23.57535062 29.22222219 O 8.92847245 24.82892711 31.42889550 C 7.19860428 25.43361055 29.54852445 C 6.61267751 26.42505958 30.34166270 C 5.63185055 27.25120719 29.79359433 C 5.22624263 27.11491840 28.45887653 C 5.86257690 26.14357926 27.66945841 C 6.84013895 25.30785485 28.20109679 C 4.76764024 22.34229494 34.46018929 C 4.90761834 23.66247725 34.91631137 C 5.17413398 23.93499458 36.25811688 C 5.30792172 22.88988954 37.17228295 C 5.16521868 21.57088418 36.73544514 C 4.88987544 21.30065791 35.39668958 H 6.33454679 24.39862078 32.31120206 H 7.14386035 23.00956997 33.04879159 H 2.90437942 20.76605877 33.68731809 H 3.59778163 20.27728899 32.16512481 H 4.85606668 24.36630142 29.91822752 H 6.51010863 22.62830455 28.98454831 H 6.42226635 20.16707507 29.26915407 H 6.93025059 20.32387269 30.97012672 H 8.04634941 20.78900596 29.66310653 H 6.93481229 26.55185336 31.37398690 H 5.17374086 28.02102649 30.41605290 H 7.33749380 24.56202794 27.58296515 H 4.78361734 24.48706941 34.21384335 H 5.27210873 24.96850424 36.59044583 H 5.51878433 23.10087541 38.22034666 H 5.27203300 20.74728672 37.44147366 H 4.79007553 20.26576045 35.06690296 NAME = C30H42Si2:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C30H42Si2/c1-25(2)31(26(3)4,27(5)6)23-21-19-17-15-13-14-16-18-20-22-24-32(28(7)8,29(9)10)30(11)12/h25-30H,1-12H3 # SMILES : CC([Si](C(C)C)(C(C)C)C#CC#CC#CC#CC#CC#C[Si](C(C)C)(C(C)C)C(C)C)C # Smarts: Unknown # Reference code: FIPCEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.93594708 20.31143256 22.53097292 C 27.62488267 21.46484425 22.21037120 C 27.28648813 22.71195540 21.86463774 C 26.97206910 23.87064654 21.54748262 C 26.63672002 25.10795888 21.21019537 C 26.32157771 26.27109907 20.89449006 C 26.86322840 17.49440025 22.97604427 H 26.81680532 17.16694032 21.92224635 C 27.02065208 16.23668827 23.84908552 H 27.94086948 15.67836937 23.63099539 H 27.03474519 16.48630895 24.91980886 H 26.17516153 15.54922191 23.69127622 C 25.54799365 18.22628981 23.28671085 H 25.38597037 19.08130901 22.61816846 H 24.69099642 17.54365264 23.17512126 H 25.52573353 18.60938230 24.31662439 C 29.74449264 18.03622788 21.79292437 H 29.62486963 15.86342568 22.06824974 C 29.22763087 18.04637078 20.34640602 H 28.82279544 19.02663212 20.06090633 H 30.03640493 17.80076816 19.64075367 H 28.43254044 17.30126054 20.19430909 C 29.15227740 18.75189163 24.79990191 H 29.39308025 17.71426183 25.09358284 C 28.14077202 19.31137834 25.81290563 H 27.24102547 18.68760351 25.89540856 H 28.58972192 19.37299230 26.81658632 H 27.81595526 20.32482841 25.53631258 H 21.77230009 34.97599204 19.58346267 C 21.94894586 37.10110325 19.29317473 H 21.55514072 37.12473644 18.26740379 H 21.11520713 37.34649422 19.96929927 C 21.85271805 34.21161679 16.64223757 H 21.07591092 34.65269351 17.28146413 H 22.02111726 33.18101089 16.98746989 H 21.44208510 34.15150422 15.62228387 Si 23.89015581 35.16828190 18.41029354 C 24.37260745 33.46615659 18.92282079 C 24.68367189 32.31274618 19.24342207 C 25.02206638 31.06563694 19.58915503 C 25.33648527 29.90694779 19.90630956 C 25.67183432 28.66963710 20.24359640 C 25.98697658 27.50649768 20.55930148 C 25.44532082 36.28320014 18.47775019 H 25.49174185 36.61066143 19.53154755 C 25.28789898 37.54091632 17.60471115 H 24.36768344 38.09924002 17.82279916 H 25.27381047 37.29130345 16.53398579 H 26.13339024 38.22838270 17.76252516 C 26.76055561 35.55131304 18.16708447 H 26.92257742 34.69629500 18.83562710 H 27.61755134 36.23395280 18.27867570 H 26.78281821 35.16822357 17.13716999 C 22.56405712 35.74137039 19.66086885 H 22.68366756 37.91418093 19.38555228 C 23.08091761 35.73122646 21.10738686 H 23.48575154 34.75096508 21.39288461 H 22.27214149 35.97682962 21.81303747 H 23.87600635 36.47633836 21.25948716 C 23.15627273 35.02570731 16.65389172 H 22.91546822 36.06333842 16.36021317 C 24.16777812 34.46622368 15.64088755 H 25.06752360 35.09000023 15.55838381 H 23.71882777 34.40461213 14.63720610 H 24.49259347 33.45277400 15.91747985 H 30.53624840 18.80160845 21.87032962 C 30.35959917 16.67649636 22.16062180 H 30.75340164 16.65286978 23.18639374 H 31.19333529 16.43109881 21.48449834 C 30.45583420 19.56598002 24.81155447 H 31.23263878 19.12490070 24.17232703 H 30.28743897 20.59658652 24.46631883 H 30.86646671 19.62609493 25.83150729 NAME = C11H13NO3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H13NO3/c13-10-11(14)15-7-6-12(10)8-9-4-2-1-3-5-9/h1-5,11,14H,6-8H2/t11-/m1/s1 # SMILES : O[C@@H]1OCCN(C1=O)Cc1ccccc1 # Smarts: Unknown # Reference code: YORGOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.86965088 32.77045850 26.81540999 H 25.00186038 33.67513808 25.91939985 C 20.62305076 34.15529328 27.52814721 H 19.78870851 34.38853691 26.85347280 H 20.68724522 33.05993285 27.63099031 H 20.88580703 33.30056415 30.23107307 O 18.41243198 35.77731176 27.97386450 C 21.92522354 34.70072595 26.98655743 C 22.08663731 36.08104542 26.79956642 H 21.26575419 36.75582445 27.04636719 C 24.18467132 34.35407937 26.16345992 C 23.28363296 36.59014925 26.29968367 H 23.39544719 37.66475872 26.15472024 C 24.33633443 35.72807881 25.97909833 H 25.27151597 36.12816761 25.58760050 N 20.26805624 34.73453218 28.82287805 O 19.07723339 37.41209979 30.31954555 H 18.61729329 37.81344726 31.07405160 O 19.42707092 35.34668727 31.39517128 C 19.14078206 35.50130463 28.92388419 C 18.78379018 36.02712598 30.33021588 H 17.70966671 35.84361486 30.48123474 C 21.09367436 34.35270419 29.96551913 H 22.15291495 34.42068213 29.67067598 C 20.83643334 35.25804594 31.15197824 H 21.28633023 34.84053412 32.06021201 H 21.25363265 36.26359333 30.97994743 NAME = C34H30O6:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C34H30O6/c1-19-7-11-27(37-5)23(15-19)33(25-17-21(3)9-13-29(25)39-31(33)35)34(24-16-20(2)8-12-28(24)38-6)26-18-22(4)10-14-30(26)40-32(34)36/h7-18H,1-6H3/t33-,34-/m1/s1 # SMILES : COc1ccc(cc1[C@@]1(C(=O)Oc2c1cc(C)cc2)[C@]1(C(=O)Oc2c1cc(C)cc2)c1cc(C)ccc1OC)C # Smarts: Unknown # Reference code: FODCOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.01792625 38.95042057 24.75479156 H 30.05304524 38.19746694 24.74246414 H 32.33603109 37.66213062 24.38603735 H 34.76537069 38.25956607 24.36928772 O 32.78863376 40.68843560 28.82570133 C 32.82285340 41.99739972 28.37521486 C 34.18687672 42.34068398 26.22875612 C 33.44662758 41.09888630 25.75163579 C 32.09545311 40.78767725 25.71154832 C 31.68370224 39.53527806 25.22360029 C 34.37415183 40.19052653 25.24957807 O 31.82705696 42.66976389 28.36916919 C 30.22066760 39.17569511 25.20944904 H 29.81174595 39.13576973 26.22951705 H 29.63027906 39.91922027 24.65533442 C 33.63712454 43.60398820 25.56400976 C 33.85212679 43.77590686 24.17686211 C 33.39354610 44.91987904 23.52351658 C 32.68588945 45.89055576 24.23440051 C 32.41795380 45.73209107 25.59341274 C 32.90004938 44.58091956 26.23142177 O 33.94548807 42.75486047 30.52826488 C 31.65292193 46.76450442 26.37945729 H 31.29386702 47.57470406 25.73267295 H 30.78150779 46.32075399 26.88140022 H 32.28004546 47.21359946 27.16379682 H 31.35498190 41.50533022 26.06555747 H 33.57441043 45.05598703 22.45940559 H 32.33306561 46.78024058 23.71032599 H 32.68744388 44.45185679 27.28862546 H 34.14692351 43.04150429 21.50821258 C 33.47373728 42.94801843 31.85546355 H 32.89223408 42.05191592 32.09405737 H 32.82599324 43.83540590 31.92434556 C 35.80012272 38.63507273 29.31441009 C 34.43601653 38.95044869 29.32305722 H 38.40119564 38.19870770 29.33759766 H 36.11795186 37.66225233 29.69194263 H 33.68859557 38.25960930 29.70863374 O 35.66525748 40.68847936 25.25206172 C 35.63100657 41.99744858 25.70253043 C 34.26697722 42.34066659 27.84899489 C 35.00724985 41.09887788 28.32609867 C 36.35843623 40.78771261 28.36621043 C 36.77022327 39.53534985 28.85421371 C 34.07975080 40.19051145 28.82818514 O 36.62678589 42.66983815 25.70855570 C 38.23324614 39.17571471 28.86817220 H 38.64133128 39.13303422 27.84786519 H 38.82412051 39.92069627 29.41978856 C 34.81672328 43.60395901 28.51377367 C 34.60171750 43.77584986 29.90092498 C 35.06032871 44.91979205 30.55430160 C 35.76801755 45.89046631 29.84344678 C 36.03595191 45.73203026 28.48443128 C 35.55382394 44.58089029 27.84638987 O 34.50832265 42.75491117 23.54949448 C 34.98016010 42.94812529 22.22233338 C 36.80102544 46.76443687 27.69841885 H 37.16009228 47.57461360 28.34522522 H 37.67243599 46.32067092 27.19648318 H 36.17392882 47.21356429 26.91407669 H 37.09888901 41.50538131 28.01219421 H 36.12086846 46.78012497 30.36754749 H 35.76643119 44.45184919 26.78918390 H 35.56163374 42.05200885 21.98372011 H 35.62795045 43.83548625 22.15354452 H 34.87946510 45.05587634 31.61841554 H 34.30702126 43.04131474 32.56953926 NAME = C18H24O3:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H24O3/c1-17(2)13-9-10-18(17,3)14(11-13)21-16(20)15(19)12-7-5-4-6-8-12/h4-8,13-15,19H,9-11H2,1-3H3/t13-,14+,15-,18+/m0/s1 # SMILES : O[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C # Smarts: Unknown # Reference code: FOHRAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.93897715 27.28182891 30.70159498 C 36.05775091 27.56716620 31.72311154 H 35.96700072 26.52152814 32.01678394 C 35.06869700 28.48420457 32.08357434 H 34.20182369 28.15692800 32.65766542 C 37.11271472 32.76802729 35.21969238 C 37.91437546 32.53557872 33.91700089 H 38.56593719 33.38684881 33.68392540 H 38.44426566 30.44516506 33.48031484 H 36.75682008 29.60078491 34.80050874 C 36.05060426 31.64000620 35.30476580 H 35.47084324 31.57062248 34.37816228 C 36.54855374 34.17306130 35.35085152 H 35.83959591 34.38508713 34.53816603 H 37.33927844 34.93548059 35.30503912 O 36.98763045 32.39677911 32.80591075 O 38.69473583 32.49163647 31.29727026 C 37.53786471 32.28082240 31.57653661 C 36.46586680 31.72855355 30.62603563 H 35.52172283 32.25711188 30.84787228 O 36.89803750 31.96399250 29.29612708 H 36.31260922 31.45705762 28.71191195 C 36.29428739 30.25597996 30.97019273 C 37.28477738 29.33213992 30.61021978 H 38.15289211 29.67458523 30.04646672 C 35.18698535 29.82214063 31.70656383 H 34.41926462 30.54166209 31.99504695 C 38.33001705 30.88619893 35.63292227 C 36.88066476 30.35624642 35.58815048 H 36.58951758 29.88392116 36.53551780 H 35.33808616 31.85484817 36.11214794 C 38.16914646 32.29130340 36.29063377 C 37.62568471 32.24810840 37.72521357 H 38.35475553 31.75844691 38.38666307 H 36.67811958 31.70743235 37.82336977 H 37.46863272 33.26454933 38.11304871 H 36.00861963 34.30104261 36.29931905 C 38.72380467 31.23884204 34.18597235 H 39.79854120 31.41421995 34.06192507 H 39.95730556 33.22481097 35.35373059 H 39.03906949 30.21561853 36.13655279 C 39.46564143 33.11615714 36.32680766 H 39.27106296 34.12720534 36.71166679 H 40.19034067 32.64577812 37.00663119 NAME = C18H12N2O4(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H12N2O4/c1-23-17(21)15-13-10-7-3-5-9-6-4-8-11(12(9)10)14(13)16(20-19-15)18(22)24-2/h3-8H,1-2H3 # SMILES : COC(=O)c1nnc(c2c1c1cccc3c1c2ccc3)C(=O)OC # Smarts: Unknown # Reference code: FUBPOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.21160507 25.30968738 23.99141142 H 7.12211936 25.33190388 23.94176065 C 8.95794100 25.17633603 22.83055228 H 8.44097643 25.09163405 21.87485351 C 15.11829054 25.67373555 20.47282955 H 15.31371606 24.62992068 20.19812559 H 15.99795848 26.29393624 20.28320180 H 14.25511631 26.03895310 19.90242462 O 13.22043356 26.15507894 28.74046581 O 14.93542728 24.70334123 28.43609449 O 13.07159411 24.43426529 21.63556817 O 14.87554308 25.78414395 21.88998527 N 14.85343922 25.22895402 24.50475744 N 14.87310508 25.26647799 25.82257929 C 13.72085097 25.35126737 26.52659633 C 12.46537479 25.37628756 25.91045550 C 11.07948310 25.46217762 26.38786854 C 10.45529228 25.60373517 27.61869149 H 11.03269084 25.70880167 28.53360131 C 9.03945959 25.63844871 27.66328049 H 8.55528763 25.75013672 28.63327314 C 8.25418472 25.54611314 26.52432784 C 8.86326322 25.41094747 25.24885335 C 10.37429595 25.13466872 22.83465376 H 10.91882413 24.99948570 21.90369215 C 11.04013604 25.24113935 24.04704929 C 12.44173649 25.25118011 24.48474481 C 13.67890728 25.20756149 23.83347258 C 10.26974469 25.37302903 25.22873769 C 13.90826301 25.46114919 28.01254563 C 15.22301751 24.79672196 29.84609301 H 15.48742030 25.82665495 30.11534143 H 14.35565983 24.48231329 30.43990903 C 13.81829527 25.08726380 22.34306236 H 16.06927345 24.12523329 30.01147551 NAME = C32H52O2:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1 # SMILES : CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C # Smarts: Unknown # Reference code: FUGWEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.12555966 31.42621978 19.66709152 C 25.67093983 31.73911864 19.19195807 C 25.16357931 30.62755978 18.25824534 C 25.63833706 29.25578338 18.62278389 C 26.49016206 28.95525419 19.61392836 C 27.05916051 30.06337715 20.50980528 C 28.29149827 27.25933029 20.27271919 C 26.80520977 27.49013150 19.88649577 C 25.81240561 26.88685810 20.90907488 C 26.04326842 25.39957731 21.24772671 C 27.50766159 25.24161398 21.70888814 C 28.08057916 31.27156660 18.46209744 C 26.12336495 30.18642982 21.74706914 C 25.10458005 25.00274834 22.39693388 C 25.74023768 24.49894503 20.03637568 H 23.44560033 32.73617701 17.72472419 H 27.22486014 32.52909857 21.55262253 H 25.05227872 31.68500910 20.10127149 H 25.45256301 30.82498764 17.21076182 H 24.06168718 30.62555984 18.24398012 H 25.24468708 28.43670040 18.01151520 H 28.05970852 27.97547770 22.31308280 H 26.63418255 26.96298204 18.93276812 H 24.79302389 27.02897068 20.51716535 H 25.84918979 27.45260331 21.85101459 H 27.72345649 24.17891650 21.90500411 H 27.62397989 25.75573814 22.67728073 H 25.94444900 32.59351644 16.63344092 H 27.77556360 30.46612527 17.78515931 H 28.12873587 32.19514667 17.87755657 H 26.29341090 29.34907356 22.43393488 H 26.31430476 31.10236872 22.32070992 H 25.06265514 30.16202810 21.47447788 H 24.04974974 25.12764344 22.11126483 H 25.25097563 23.95078077 22.68361377 H 26.37206030 24.72483780 19.16798114 H 25.89596945 23.44029549 20.29018507 H 24.69367391 24.61645587 19.72008874 H 25.28633318 25.62178610 23.28761796 O 23.39095911 37.00101099 19.39035874 O 21.62604673 36.60442807 20.77721708 C 21.94211591 38.80698698 19.82716820 C 22.26516934 37.35292016 20.06536923 C 23.82771580 33.33146266 18.56652938 C 23.35057835 34.77656578 18.41702575 C 23.86912832 35.63268539 19.56171055 C 25.40829289 35.66294418 19.69813440 C 25.87156911 34.16762553 19.77947756 C 27.37540887 33.97932786 20.00585701 C 25.36777566 33.19375287 18.66578847 C 26.07003295 36.47666484 18.56998628 C 25.73268346 36.35973603 21.03656409 C 25.96729840 33.48512891 17.27151845 H 22.17171197 39.10293708 18.79770851 H 20.88899479 38.99076735 20.05720027 H 22.55868642 39.42334130 20.49682743 H 23.37511721 32.90513437 19.47810033 H 22.25172924 34.80615833 18.42396451 H 23.66723917 35.20824966 17.45576806 H 23.44186879 35.25669633 20.50400926 H 25.38217185 33.79582760 20.70185317 H 27.75245866 34.71237630 20.73148011 H 27.93710505 34.16480276 19.07831815 H 25.75483209 36.16520303 17.56880807 H 25.81977421 37.53946182 18.67644877 H 27.16313621 36.38638201 18.61684639 H 25.37435070 35.76906587 21.89190773 H 26.81004336 36.52371515 21.16307198 H 25.25019672 37.34499102 21.07829988 H 25.39514155 34.25790491 16.74544766 H 27.00536731 33.83146542 17.30895334 C 28.47063899 29.69530782 21.05071450 C 28.65522983 28.22186349 21.42074881 C 28.51706386 25.79040214 20.70008856 C 29.18358575 27.52443285 19.04775750 H 28.75008281 32.45328229 20.68393098 H 28.68031626 30.31562878 21.93485225 H 29.23952246 29.95839492 20.31512678 H 29.70542173 28.05649607 21.71105528 H 29.53742958 25.69540936 21.10619397 H 28.50064764 25.16149535 19.79535872 H 29.10613638 31.06206059 18.78920048 H 28.96153002 26.79801930 18.25282317 H 29.03429069 28.52359224 18.62277454 H 30.24801810 27.42145909 19.30681632 NAME = C27H47N5O8:GW5000.v0 # Number of atoms: 87 # Common name: Unknown # InChI=1S/C27H47N5O8/c1-15(2)18(21(35)39-11)29-23(37)27(9,10)30-19(33)16(3)28-22(36)26(7,8)31-20(34)17-13-12-14-32(17)24(38)40-25(4,5)6/h15-18H,12-14H2,1-11H3,(H,28,36)(H,29,37)(H,30,33)(H,31,34)/t16-,17+,18-/m0/s1 # SMILES : COC(=O)[C@H](C(C)C)NC(=O)C(NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)(C)C)C)(C)C # Smarts: Unknown # Reference code: FUNGAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.83027715 29.83359034 32.04381226 C 28.68931337 30.54929312 31.45531470 O 28.65571712 30.41454695 30.23138282 N 29.80659810 30.37577754 32.21118611 H 29.75999853 30.56919818 33.21111753 C 31.00496305 29.67694085 31.72368606 C 30.60247817 28.29644422 31.10464911 O 31.26433242 27.78489783 30.20792715 C 31.90890730 29.38998027 32.93474820 H 32.24974203 30.32868822 33.39097734 H 32.78406127 28.81801619 32.60475917 H 31.38089600 28.80911752 33.70226854 C 31.76237090 30.50565994 30.68022109 H 31.10174600 30.77878186 29.85109623 H 32.59992611 29.92430801 30.27998640 N 29.52608641 27.69332362 31.69201892 H 28.99372801 28.18819982 32.41044408 C 28.85137669 26.55525970 31.08097603 H 29.55772736 26.12304254 30.35932706 C 27.66185066 27.15523250 30.31506196 O 26.62820112 27.54290628 30.82728896 C 28.41218359 25.50836426 32.11836624 H 27.69987928 26.00526474 32.79719130 C 27.69116639 24.34583854 31.42715813 H 26.80212189 24.68475784 30.87869184 H 27.35984620 23.60209350 32.16436603 H 28.35667892 23.83468221 30.71503158 C 29.61092495 25.01639473 32.93458665 H 30.35053459 24.51667306 32.29101381 O 27.95338819 27.27904184 29.00395342 C 27.01202189 28.05976998 28.23660260 H 27.36363271 28.00182223 27.20295132 H 27.02706058 29.09734850 28.59275704 H 25.99948622 27.64783851 28.32768927 O 30.26517202 31.18602509 35.17564251 N 28.28400588 31.43150045 36.28392630 C 27.73156608 30.09977440 35.99761389 C 27.68294322 29.83003821 34.46423414 O 27.72935249 28.67353046 34.03757820 C 26.28008724 30.08240117 36.50459951 H 26.25148178 30.21531104 37.59562941 H 25.81923293 29.11730266 36.26595544 H 25.68168331 30.87218563 36.03002891 C 28.55901927 29.00848304 36.68827427 H 28.52349347 29.15234200 37.77601833 H 29.60210683 29.04305356 36.35583098 H 28.15369569 28.02244648 36.43967016 N 27.50870035 30.91285508 33.66558268 H 30.11791912 25.84483129 33.44486983 H 29.28767346 24.29487602 33.69739222 C 29.94449795 35.26898905 31.81848618 C 28.61855641 36.03065324 31.86438961 H 27.80801518 35.40792870 32.25434839 H 28.35368490 36.35670504 30.84973459 H 28.71099530 36.92516515 32.49463675 C 31.05735189 36.15556582 31.25992720 H 31.15566272 37.07657636 31.84874252 H 30.83178392 36.42957659 30.22161333 H 32.01870272 35.62672289 31.27584686 C 29.85078483 33.95988755 31.03948685 H 29.08543588 33.29988601 31.45251238 H 30.80940367 33.42815309 31.05350328 H 29.59144659 34.16537026 29.99286781 C 26.54777282 31.93583650 31.64934379 H 25.51038124 31.88384458 32.00225848 H 26.55256570 31.86958595 30.55596655 H 26.96629719 32.90652365 31.94553230 H 32.14905713 31.41854645 31.15322546 O 30.43227446 34.99498631 33.19486280 C 29.72548675 34.24441523 34.06797676 O 28.58677510 33.79625515 33.90820806 N 30.44192241 34.05096326 35.21181350 C 29.86109099 33.29187860 36.30980822 H 28.95628652 33.79679019 36.68460610 C 29.49740919 31.86789341 35.85806046 C 30.98429108 33.28795871 37.37142290 H 30.84652066 34.14675148 38.04323335 H 30.96751173 32.37786874 37.98271923 C 32.27243205 33.43952315 36.54892482 H 32.57334165 32.46588248 36.14196796 H 33.10526534 33.84109952 37.13827013 C 31.86083315 34.37244650 35.40658937 H 31.98368314 35.43441457 35.67723306 H 32.42000587 34.19454338 34.48137332 H 27.68966984 32.09416368 36.76991381 H 27.64893436 31.85320257 34.03680495 NAME = C38H42O3:GW5000.v0 # Number of atoms: 83 # Common name: Unknown # InChI=1S/C38H42O3/c1-37-30-20-12-21(25-17-10-9-16(24(20)25)34(17)39)31(30)38(37,2)33-23-13-22(32(33)37)26-18-11-19(27(23)26)29-28(18)35(40-3)14-7-5-6-8-15(14)36(29)41-4/h5-8,16-27,30-33H,9-13H2,1-4H3/t16-,17+,18+,19-,20+,21-,22-,23+,24-,25+,26+,27-,30+,31-,32-,33+,37+,38- # SMILES : COc1c2[C@@H]3C[C@H](c2c(c2c1cccc2)OC)[C@@H]1[C@H]3[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@]2([C@@]1(C)[C@@H]1[C@H]2[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@H]2CC[C@H]1C2=O)C # Smarts: Unknown # Reference code: FUVTEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.03910292 46.95144736 49.28266850 H 38.41398073 48.30538911 47.89408623 H 39.10402987 49.48940554 46.73701955 O 50.81900687 48.41334622 54.35877842 O 38.18613564 49.52088310 54.07257109 C 49.37756496 46.49728951 55.09237562 C 50.09858557 45.15957754 54.82035931 C 50.48812108 45.23723948 53.29932844 C 49.95344367 46.61213192 52.84417728 C 48.40756861 46.72078015 52.83208046 C 47.49130646 45.64999934 52.18789481 C 46.08973436 46.29716017 52.22323481 C 44.83364538 45.46117349 51.83742793 C 43.65404688 46.45219303 51.60746957 C 42.36803803 45.97793410 50.89597802 C 41.39655444 47.17545602 51.06484277 C 40.00507301 47.19158148 50.35034505 C 39.43741560 48.55164469 50.70878470 C 38.57652212 49.58084299 52.74490201 C 39.08467898 48.48663383 52.09001780 C 39.44230675 47.08871428 52.55502039 C 41.00718000 47.09973946 52.59125139 C 41.80526668 45.86792627 53.09330585 C 43.26329211 46.37484775 53.13418756 C 44.43196484 45.38168319 53.40560820 C 45.69852268 46.21960141 53.75072954 C 46.92658764 45.53785728 54.39221509 C 48.01319946 46.64228682 54.37189082 C 50.19627771 47.40000451 54.14738137 C 47.36910197 44.56871622 53.27893862 C 45.01302914 44.33130592 50.84428503 C 44.14018817 44.15882248 54.25104216 C 41.83484956 44.91831877 51.87971160 C 39.09559781 46.32105594 51.25392727 H 49.37229408 46.81247561 56.13966039 H 50.99833695 45.09559353 55.44665031 H 49.47999954 44.28855463 55.06518192 H 51.57924812 45.21124290 53.17833742 H 50.08409267 44.40907305 52.70589830 H 50.44329054 47.02599168 51.95822821 H 48.15967270 47.70612650 52.41164370 H 47.81590784 45.30976293 51.19619999 H 46.10680406 47.29259693 51.75592047 H 43.97795298 47.42786132 51.21719372 H 42.51061334 45.65585008 49.85632430 H 41.92356997 48.10366016 50.80814012 H 38.95654995 46.75897805 53.47960153 H 41.33497756 47.98767733 53.14834614 H 41.43808999 45.44583524 54.03795130 H 43.33769896 47.30135840 53.72228221 H 45.46545430 47.16555275 54.26125703 H 46.74395748 45.09675903 55.38051917 H 47.57023093 47.58890547 54.71378725 H 48.29411405 44.03095857 53.48864244 H 46.60601543 43.81972090 53.04533303 H 45.80605994 43.63154897 51.13668970 H 45.29017810 44.74339700 49.86120017 H 44.09731475 43.74405001 50.70163190 H 44.99257434 43.47024634 54.30899825 H 43.28205746 43.58377444 53.88136445 H 43.90312721 44.46873768 55.28107805 H 42.52803502 44.08221316 52.01578470 H 40.86882361 44.48818049 51.61077346 H 39.33017422 45.25477194 51.26505207 H 38.03611665 46.43972624 50.99131613 H 39.98308979 48.85953684 54.94446617 O 39.68319703 49.79245964 48.66474823 H 38.89033057 52.15095524 48.90168182 H 37.76530236 49.97440110 47.82956224 C 39.29063325 49.71202020 49.99134267 C 38.75592797 50.87207454 50.63618180 C 38.58344699 52.09680032 49.94518914 C 38.05750888 53.20274134 50.58157966 C 37.67701404 53.12865950 51.93867814 C 37.83874582 51.95295001 52.64313446 C 38.38547377 50.80216817 52.02374820 C 39.25841425 49.68745523 55.00547274 H 37.93662742 54.13806025 50.03491876 H 37.25579180 54.00460778 52.43218843 H 37.54137102 51.88512234 53.68851033 H 39.78776049 50.63901034 54.83608269 H 38.80408062 49.69500610 56.00270315 NAME = C14H12Br2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H12Br2/c15-9-11-6-7-13(10-16)14(8-11)12-4-2-1-3-5-12/h1-8H,9-10H2 # SMILES : BrCc1ccc(c(c1)c1ccccc1)CBr # Smarts: Unknown # Reference code: YOTQOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.26938503 68.83955872 73.22226179 H 49.52088484 68.81803499 71.44654661 Br 55.74879712 72.13618363 72.80032091 C 52.11148945 71.64973760 73.94403090 C 52.83566262 72.08078219 72.80826614 C 52.43612358 71.63720604 71.53784153 H 52.99875896 71.96964449 70.66436593 C 51.35012104 70.78992780 71.37281652 H 51.05731359 70.46426438 70.37411047 C 50.61889263 70.36171739 72.48958112 C 51.01036279 70.80366035 73.75654005 H 50.45027022 70.47440788 74.63310801 C 53.96812094 73.04246982 72.91025740 H 53.99425167 73.57993763 73.86018264 H 53.99201096 73.74342218 72.07221124 C 49.45294320 69.45064734 72.33511062 C 52.44523927 72.08072758 75.32786339 C 53.68544501 71.78282599 75.91422881 H 54.43274776 71.23297220 75.34260370 C 53.96258527 72.17356032 77.22415715 H 54.92940190 71.92971497 77.66443426 C 53.00810871 72.86728555 77.96966307 H 53.22759577 73.17337975 78.99235404 C 51.76983922 73.16519082 77.39822971 H 51.01876971 73.70870574 77.97154895 C 51.48971552 72.77252147 76.08986288 H 50.52514894 73.01490913 75.64246206 NAME = C15H20O3(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)14-15(3,18-14)7-6-10(8)13(11)17/h8,10-11,14H,2,4-7H2,1,3H3/t8-,10+,11+,14+,15-/m0/s1 # SMILES : C[C@H]1CC[C@H]2C(=O)[C@@H]1CC[C@]1(C)O[C@@H]1C(=O)C2=C # Smarts: Unknown # Reference code: GAPHEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.29707718 26.25047951 24.28440244 H 19.48184261 26.71936326 26.25486845 H 21.53931203 25.70916372 22.59573457 H 19.49447146 26.67418481 23.66331874 H 19.99819670 25.20978632 24.47851334 C 20.39573466 28.49875436 25.56148612 C 20.10417235 29.21844990 24.46720844 H 19.82648402 28.75718160 23.52018907 H 20.09399908 30.30745497 24.48893093 O 20.25415445 28.81162450 27.92006301 C 23.53878715 27.79216002 25.64419448 C 22.92024249 26.38258163 25.74600092 C 21.54865702 26.36051130 26.42123606 C 22.80329838 25.68828513 24.35610146 C 21.63615384 26.27494114 23.53447223 C 22.70291791 24.16502086 24.50949305 H 24.55061940 27.67839415 25.22785977 H 23.56389285 25.76916350 26.39474867 H 23.73695333 25.90569474 23.80975390 H 21.87946929 27.30633737 23.24024349 H 22.62699331 23.67696165 23.52800220 H 21.83042673 23.85984540 25.10377807 H 23.59104680 23.76470971 25.01647152 O 21.37038338 25.77126529 27.47047666 C 23.17253505 30.01732464 26.81047642 C 23.59239096 28.56783996 26.98486560 C 20.71333108 29.19555595 26.85963131 C 21.72132733 30.32371771 26.76839187 C 24.14987815 30.92558790 26.10442192 H 22.97926044 28.38274701 24.90516693 H 21.40559647 31.18972408 26.17213764 H 24.39762554 30.54009557 25.10547640 H 25.08463306 30.98748919 26.68014322 H 23.74309098 31.93789532 25.99692081 O 22.48171578 30.62359421 27.93415366 H 24.60400328 28.52993462 27.41431053 H 22.93265731 28.10820192 27.73261516 NAME = C27H38N2O11:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C27H38N2O11/c1-26(2)37-21-19(33-5)17(35-23(21)39-26)15(30)11-28-13-9-7-8-10-14(13)29(25(28)32)12-16(31)18-20(34-6)22-24(36-18)40-27(3,4)38-22/h7-10,15-24,30-31H,11-12H2,1-6H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1 # SMILES : CO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H](Cn1c2ccccc2n(c1=O)C[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1OC)OC(O2)(C)C)O)O # Smarts: Unknown # Reference code: GAPXUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.41679519 62.95272181 65.59553353 H 49.53120380 63.60484089 66.81011703 O 38.05659067 67.31989465 65.06062850 O 40.34240267 67.44928407 66.96868986 O 39.73075490 66.34758083 68.97870519 O 38.84936354 64.79039530 67.52437137 O 40.93947271 66.64036695 63.44999016 H 41.82586995 66.26167837 63.25423122 O 43.58972956 65.66197535 63.38946434 O 46.15522252 64.65997190 62.76434049 H 45.24881239 65.04011671 62.80305677 O 47.70421839 64.06486777 66.02662866 O 48.83408725 65.27780145 67.72426501 O 49.25520686 66.74552656 65.99638532 O 49.37900991 64.07038149 63.56157935 N 43.24996420 66.63224859 65.49834925 N 44.49918405 64.79760039 65.37225965 C 37.67909759 67.13164038 63.69693612 H 37.09010191 68.01211158 63.41603963 H 37.05106110 66.23073883 63.58205530 H 38.55365905 67.04524461 63.03464040 C 38.83408429 66.25996016 65.59847707 H 38.70891753 65.33089935 65.02348727 C 38.41297702 66.06565446 67.06249032 H 37.33098767 66.21239105 67.20160119 C 39.51806336 64.93151638 68.79330783 C 38.61766542 64.43547071 69.92081689 H 37.66193654 64.97332082 69.90005375 H 38.42348428 63.36165104 69.80818646 C 40.85150599 64.19870255 68.72363686 H 41.47183262 64.61371451 67.92215325 H 40.68639131 63.13111972 68.53199349 H 41.39677560 64.30866492 69.66868076 C 39.28841817 67.05715729 67.84715151 H 38.80164065 67.97528651 68.19782443 C 40.31892689 66.62225570 65.78684001 H 40.87059134 65.68071645 65.96623373 C 41.00725657 67.38930983 64.65951321 H 40.45953704 68.33473290 64.50736843 C 42.44384714 67.76497049 65.05121157 H 42.94344788 68.22374528 64.18595509 H 42.42198396 68.49679996 65.86550104 C 43.65941716 66.32989682 66.79748279 C 43.40878564 66.95124630 68.01568344 H 42.75235448 67.81479453 68.08627657 C 43.98814940 66.38511104 69.15460154 H 43.80281507 66.84431782 70.12457206 C 44.78720736 65.23861179 69.07332578 H 45.23428731 64.82893332 69.97795148 C 45.03676090 64.61004323 67.85023377 H 45.69342228 63.74638366 67.78335956 C 44.45797441 65.16922108 66.71658497 C 43.76178673 65.69379830 64.62539405 C 45.16331236 63.63906451 64.78082920 C 46.43227454 63.98680249 63.98839667 H 46.93044899 63.03262953 63.74723973 C 47.39252246 64.81852705 64.83656532 H 46.89859083 65.77116142 65.10404927 C 48.95502440 64.50287576 66.55636457 C 48.96090177 66.68043258 67.40604949 C 47.64549906 67.40458671 67.66197890 H 46.83753966 66.93991733 67.08697290 H 47.73154453 68.45882941 67.37057608 H 47.38160228 67.35136872 68.72501537 C 50.12542416 67.24632940 68.21318371 H 49.93460717 67.13223689 69.28762147 H 50.26118092 68.31166388 67.98935121 C 49.56715779 65.44455808 65.50604845 H 50.64793329 65.30478945 65.35125936 C 48.76409509 65.16387000 64.22758103 H 48.71473942 66.05574000 63.58606061 C 49.36689934 64.17363996 62.13798245 H 49.86788395 63.27531144 61.75972771 H 49.92802317 65.06330647 61.80199107 H 48.34356759 64.22305072 61.73632770 H 39.09549249 64.60839594 70.89325249 H 51.04903462 66.71025189 67.96286465 NAME = C31H48N2O3:GW5000.v0 # Number of atoms: 84 # Common name: Unknown # InChI=1S/C31H48N2O3/c1-20(2)21-10-12-29(6)23(28(21,5)11-9-17-32)18-24(34)33-25-22-19-27(3,4)13-15-31(22,26(35)36-8)16-14-30(25,29)7/h21-23,25H,1,9-16,18-19H2,2-8H3,(H,33,34)/t21-,22-,23+,25+,28-,29+,30+,31-/m0/s1 # SMILES : N#CCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC(=O)N[C@H]1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)OC)C)C(=C)C # Smarts: Unknown # Reference code: GARGAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.44966916 20.42088105 39.78818658 C 38.44558709 22.22475839 41.36281156 C 38.17708476 22.04320032 43.92500461 H 39.25850035 22.01718735 44.13495934 H 37.70139733 21.43806006 44.71273407 C 37.89623554 21.40390763 42.56635978 H 36.81025708 21.27742483 42.43711169 H 38.33120287 20.39499964 42.52580288 H 39.96513954 22.69561321 37.28048882 C 37.80597794 21.56536357 40.13303881 H 35.70908499 23.14871749 43.09781642 H 35.73052233 23.04056017 44.86502295 C 37.88332402 19.71422382 38.66637762 H 36.84564607 19.42591671 38.87338761 H 38.51112018 18.82908633 38.53292871 H 37.90567724 20.34291077 37.76726755 H 39.64422208 26.97538149 34.42754309 O 37.86815914 28.06274916 39.75773032 N 38.12585570 25.90957636 40.42330795 H 38.09402266 26.27004894 41.37155385 H 39.04541747 28.54067742 36.36496781 C 39.83110215 26.14861986 37.86045139 C 38.31468825 26.41740019 38.05461490 H 37.96539116 27.22822366 37.41034660 H 37.71944146 25.52920471 37.80568230 C 38.05623682 26.87723273 39.46978284 C 38.52290268 24.51919132 40.22219276 H 37.91678941 24.13809391 39.39268774 C 40.03715658 24.35110505 39.80135973 C 37.99643965 23.70288187 41.44789574 H 36.90388911 23.72029806 41.31915927 C 38.29967255 24.29212196 42.83974182 H 37.91482310 25.32104257 42.91163801 H 39.38324014 24.36473255 43.01158547 C 37.68994712 23.50231978 44.02122785 C 39.52315722 26.27442865 35.26381074 H 38.44885294 26.22441422 35.48184813 H 39.83566185 25.28692084 34.90670532 C 39.43978113 23.65571125 37.35587761 H 39.30941944 24.01658299 36.33270952 H 38.43501147 23.44120600 37.73787340 C 38.19710481 24.11871714 45.33326125 H 37.80395362 23.57352823 46.20341412 H 37.88286291 25.16824540 45.42837928 H 39.29515366 24.09031146 45.38764448 C 36.15223124 23.57919485 44.00456888 H 35.81604649 24.62390598 44.06828217 C 40.50099612 22.88158896 40.03529318 H 40.20984198 22.25597320 39.18325247 H 41.59893964 22.86307647 40.05550064 C 39.98007849 22.18767296 41.29169009 H 40.39138463 22.65505022 42.19727855 H 40.33228011 21.14749479 41.29783300 H 43.78038254 28.65572201 34.40626312 C 42.50632214 26.35953136 33.79861834 H 43.08552711 26.90569271 33.04484570 H 41.48275319 26.24238327 33.41924435 H 42.92713093 25.34579806 33.87525143 N 40.95549966 31.60450172 37.24188935 C 40.10758303 28.30693121 36.51783838 H 40.63022732 28.71589548 35.64392630 C 40.57936287 29.06850893 37.77751843 H 39.84240315 28.98563400 38.59199953 H 41.53175121 28.66844779 38.15917528 C 40.78597217 30.48228851 37.49387473 C 42.55299565 27.07549872 35.12482104 C 41.85951087 26.46970080 36.33859269 H 42.33508866 26.94845988 37.21226222 C 42.14003442 24.97020423 36.48716669 H 41.62655788 24.38972794 35.70571119 H 43.21546441 24.78747385 36.34245112 C 41.74065644 24.49023045 37.87653459 H 42.35533590 25.04948341 38.59602582 H 42.01591735 23.43306061 37.99004426 C 40.23867657 24.66957195 38.21429291 H 40.35917575 26.75970793 38.60762504 C 40.32475455 26.76391128 36.48871869 C 43.25795296 28.20928576 35.25285456 H 43.33557001 28.73691279 36.20433182 C 40.90985962 25.26550118 40.68579268 H 40.76346839 25.02912409 41.74629473 H 40.67943466 26.33063662 40.56957950 H 41.97743162 25.12667528 40.48323865 NAME = C36H33B3N6:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C36H33B3N6/c1-7-19-31(20-8-1)43(32-21-9-2-10-22-32)37-40-38(44(33-23-11-3-12-24-33)34-25-13-4-14-26-34)42-39(41-37)45(35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30,40-42H # SMILES : N1B(NB(NB1N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GATKAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.97153154 50.13952311 43.28452012 C 30.43825316 47.56179946 43.71526576 C 26.26068547 49.28296874 42.21097969 C 29.55817016 47.38734090 44.79454116 H 27.04413068 49.55741836 41.50534650 H 29.40893097 48.20503059 45.49891420 C 25.54849486 48.09516605 42.04262592 C 28.88552684 46.17771966 44.96989595 H 25.79378958 47.43801330 41.20817971 H 28.19869958 46.06421881 45.80876512 C 24.51889893 47.75719091 42.92127539 C 29.10137866 45.11474179 44.09249169 H 23.95986007 46.83213633 42.78438846 H 28.57979394 44.16886729 44.23480467 C 24.20742189 48.62104504 43.97472729 C 29.99901663 45.27353871 43.03320762 H 23.40312245 48.37033164 44.66679406 H 30.17916248 44.44975259 42.34209788 C 24.92827479 49.79772199 44.16020228 C 30.65759295 46.48510897 42.84077977 H 24.69225914 50.46507250 44.98878914 H 31.34860405 46.61175642 42.00766553 H 28.42190508 49.22628523 43.49965638 N 26.72094498 51.33105773 43.49800000 B 28.18074609 51.33105773 43.49800000 C 25.97153154 52.52259236 43.71147988 C 26.26068547 53.37914672 44.78502031 H 27.04413068 53.10469711 45.49065351 C 25.54849485 54.56694942 44.95337408 H 25.79378957 55.22410216 45.78782029 C 24.51889893 54.90492455 44.07472460 H 23.95986007 55.82997914 44.21161154 C 24.20742190 54.04107042 43.02127270 H 23.40312245 54.29178382 42.32920594 C 24.92827480 52.86439347 42.83579772 H 24.69225914 52.19704296 42.00721086 N 31.09472826 48.80570662 43.49514314 B 30.36498293 50.07013339 43.49763999 C 32.49951111 48.75193454 43.27069787 C 33.08817287 49.43068731 42.19243028 H 32.45315486 49.97244836 41.49224503 C 34.47147581 49.40734080 42.01266597 H 34.91125420 49.94826614 41.17462061 C 35.28595953 48.68424232 42.88452707 H 36.36541982 48.66229134 42.73871268 C 34.70200349 47.98258261 43.94268951 H 35.32674352 47.41113273 44.62960275 C 33.32409905 48.01898177 44.13956181 H 32.87088019 47.48100408 44.97190109 N 28.92897547 52.55723818 43.49666755 N 31.05307922 51.33105773 43.49800000 N 31.09472826 53.85640884 43.50085687 B 30.36498293 52.59198207 43.49836001 C 30.43825316 55.10031601 43.28073424 C 32.49951111 53.91018093 43.72530213 C 29.55817016 55.27477456 42.20145884 C 33.08817287 53.23142816 44.80356973 H 29.40893097 54.45708488 41.49708581 H 32.45315486 52.68966711 45.50375498 C 28.88552685 56.48439580 42.02610405 C 34.47147581 53.25477467 44.98333404 H 28.19869958 56.59789666 41.18723487 H 34.91125420 52.71384933 45.82137939 C 29.10137866 57.54737368 42.90350831 C 35.28595953 53.97787315 44.11147293 H 28.57979395 58.49324818 42.76119532 H 36.36541982 53.99982412 44.25728731 C 29.99901663 57.38857676 43.96279237 C 34.70200349 54.67953285 43.05331049 H 30.17916249 58.21236288 44.65390211 H 35.32674352 55.25098273 42.36639724 C 30.65759295 56.17700650 44.15522022 C 33.32409905 54.64313369 42.85643819 H 31.34860406 56.05035905 44.98833446 H 32.87088019 55.18111138 42.02409891 H 28.42190508 53.43583023 43.49634363 H 32.06749966 51.33105773 43.49800000 NAME = C19H19NO3S:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H19NO3S/c1-23-19(22)15(13-17(21)18-10-6-12-24-18)16-9-5-11-20(16)14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3/b16-15+ # SMILES : COC(=O)/C(=C/1\CCCN1c1ccccc1)/CC(=O)c1cccs1 # Smarts: Unknown # Reference code: GEPPEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.47941408 19.38236049 30.57111460 N 16.24634774 19.50787618 29.54463442 C 16.67617808 18.96043378 30.74499620 C 14.42062707 18.26910059 30.36642414 H 13.77191613 17.41432928 30.14406253 H 13.83793795 18.99360551 30.95276940 C 14.96054065 18.92976252 29.10226736 H 15.14372779 18.19682323 28.29602463 H 14.30289612 19.71161427 28.69976592 H 17.89088488 21.32370520 30.54038366 C 19.86323180 20.43909842 30.48126741 C 17.08894701 20.04689107 28.52884361 C 16.73273164 21.24366671 27.89326084 H 15.84315755 21.77989821 28.22426376 C 17.52615484 21.75264240 26.86674783 C 18.68005076 21.07526638 26.46642647 H 19.30995194 21.48507583 25.67793451 C 19.02792669 19.87744823 27.09064046 H 19.93025834 19.34521533 26.79167059 C 18.23331095 19.35630375 28.11115865 H 18.50997679 18.42741316 28.60806512 C 20.42126381 21.57261506 29.72937666 O 17.73748314 17.53961461 33.03231437 O 19.02540341 19.36047013 33.45155764 C 15.69450676 17.87807005 31.12884194 H 15.56482532 17.78884488 32.20949498 H 16.08382658 16.90615230 30.78416312 C 17.74454973 19.39797799 31.49012711 C 18.50377212 20.65282993 31.15309605 H 18.72054484 21.20007454 32.08485915 C 18.12737113 18.64959208 32.69062849 C 19.52001965 18.66341608 34.60235946 H 20.23224207 19.34687109 35.07483502 H 20.02217874 17.73346294 34.30571312 H 18.70576683 18.41796242 35.29677136 H 17.24949813 22.69146866 26.38703571 C 19.88627581 22.81283688 29.42234705 H 18.90764733 23.14093556 29.76380063 C 20.73330077 23.59227533 28.60238809 H 20.49538920 24.59377691 28.25034686 C 21.90405089 22.93294426 28.29205790 H 22.72905496 23.29434521 27.68567304 NAME = C19H24N2:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1 # SMILES : CC[C@H]1C[C@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2 # Smarts: Unknown # Reference code: GEYXUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.39192212 61.13109962 56.26471994 C 58.65508450 61.24721301 57.61344300 C 57.63607675 62.06630539 54.78507546 H 59.22825901 60.11310089 55.87109545 H 60.47442353 61.23035039 56.43972846 H 57.59510645 60.96474417 57.48239314 H 57.51436180 61.40233128 53.90913063 H 56.96701532 61.67780974 55.57551926 H 60.37705855 62.41461026 52.88521662 C 58.74254729 62.57793674 58.30160072 C 58.74446893 62.76392885 59.72897170 C 58.72809141 61.88431256 60.82553191 C 58.74659813 62.40754749 62.11401576 H 59.07153343 60.47255123 58.27635337 H 58.69936206 60.80494427 60.67198508 H 58.73361402 61.73249527 62.96964713 C 57.26449579 64.34958218 55.71929626 C 57.20942093 63.49894853 54.43955452 C 58.17387034 64.06126475 53.38582044 C 59.61412984 64.10511956 53.97427708 C 59.57101231 63.43437498 55.36393021 C 58.76176264 63.84289381 57.73542676 C 58.71516994 64.30926655 56.31362420 C 60.66174072 63.46422754 53.05769731 C 60.84852627 64.19362040 51.72625916 H 56.96850661 65.38528344 55.49922530 H 56.55002454 63.96080141 56.45829983 H 56.18233045 63.48221502 54.04650255 H 58.14764154 63.41538793 52.49431047 H 57.84798766 65.05900675 53.05914212 H 59.90517185 65.15802163 54.13324162 H 60.59049467 63.34695736 55.76735531 H 59.13736431 65.32847884 56.29110772 H 61.62592545 63.43276978 53.59146668 H 59.92032791 64.21919949 51.13794292 H 61.61227787 63.70328882 51.10778853 H 61.16708312 65.23508386 51.88224003 C 58.78118239 63.79826256 62.33676570 C 58.79513594 64.69611176 61.27262306 C 58.77194370 64.16533880 59.98126629 N 58.77576788 64.78720147 58.75409898 H 58.83035482 65.78529017 58.60182974 H 58.79593013 64.17784593 63.35810996 H 58.82043612 65.77281614 61.44431716 NAME = C6H7ClN4O5:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C6H7ClN4O5/c7-1-4(12)2-9-3-8-5(10(13)14)6(9)11(15)16/h3-4,12H,1-2H2/t4-/m1/s1 # SMILES : ClC[C@H](Cn1cnc(c1N(=O)=O)N(=O)=O)O # Smarts: Unknown # Reference code: BERSAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.26447820 20.23113518 22.11150770 H 20.63117741 19.41266999 21.78278397 N 21.15988243 21.48719615 21.71654271 C 22.12942212 22.14378543 22.39289655 N 22.37058010 23.56599887 22.16023452 O 21.38591830 24.26153703 21.93169512 O 23.54291366 23.94166521 22.20438115 N 22.27740825 20.03624987 23.01103385 C 22.84292699 21.27766027 23.20955178 C 22.52501959 18.79292614 23.73971063 H 22.23221297 17.96427794 23.08506912 H 23.59898225 18.72217418 23.94601758 C 21.73328075 18.73026230 25.04814349 H 20.66614762 18.91470346 24.83358995 C 21.87971394 17.36531615 25.72791224 H 22.93502768 17.09654445 25.85301739 H 21.39624150 17.38214875 26.71080573 O 22.26746829 19.74323661 25.89961685 H 21.59947366 19.99949135 26.55353849 N 23.96318378 21.50384912 24.09551335 O 23.95318798 22.53908199 24.75150690 O 24.84501476 20.63676120 24.11023808 NAME = C10H19NO5:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C10H19NO5/c1-6(12)10(5,7(13)14)11-8(15)16-9(2,3)4/h6,12H,1-5H3,(H,11,15)(H,13,14)/t6-,10-/m0/s1 # SMILES : O=C(N[C@](C(=O)O)([C@@H](O)C)C)OC(C)(C)C # Smarts: Unknown # Reference code: GIQQUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.30657062 46.60082540 44.94047951 O 43.10882790 44.03157365 47.27021453 O 43.69228737 48.73596009 46.98194263 O 43.79369256 44.76764680 49.80025493 O 43.81900349 46.77939086 50.91690924 N 43.88013888 46.79291095 48.70601537 C 41.47927098 45.86030945 47.28626967 C 42.86153771 45.36253771 46.86750237 C 44.01898064 46.34527841 47.32505077 C 45.40163475 45.69855136 47.09326010 C 43.91967062 47.64904266 46.50008062 C 43.82876021 46.00203862 49.80861133 C 43.62544205 46.18989601 52.26468624 C 44.80488751 45.28031335 52.61517777 C 43.61596053 47.43237896 53.15528867 C 42.28064290 45.46306476 52.33422002 H 43.28923373 44.06345753 48.24128157 H 43.79922847 47.80150910 48.82240766 H 40.71748264 45.19141620 46.86921040 H 41.28467265 46.88011840 46.92472419 H 41.37222464 45.86029451 48.37844082 H 42.89422514 45.33085278 45.76392907 H 46.19924505 46.43778560 47.23643241 H 45.54300015 44.87590172 47.80128926 H 45.48984888 45.26453415 46.08727245 H 45.75319135 45.81958933 52.49124586 H 44.72624849 44.97010430 53.66589442 H 44.82137284 44.38440114 51.98694826 H 42.79485806 48.10471859 52.87618572 H 43.48476598 47.14082539 54.20506688 H 44.56094996 47.98252552 53.06338678 H 41.46876587 46.12738550 52.00953702 H 42.27520507 44.56310110 51.71130965 H 42.08020587 45.16776164 53.37283037 NAME = C12H2F2N4:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C12H2F2N4/c13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-2H # SMILES : N#C[C](c1cc(F)c(cc1F)[C](C#N)C#N)C#N # Smarts: Unknown # Reference code: BERZON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 15.01668186 24.10400000 12.26085279 C 14.56272549 24.10400000 15.72726749 C 13.80821565 24.10400000 14.55048230 C 12.39028724 24.10400000 14.48281724 C 14.46598756 24.10400000 13.28927948 F 12.64198611 24.10400000 17.14171762 C 13.97662447 24.10400000 17.04735026 C 14.71576912 24.10400000 18.18660488 H 14.20622329 24.10400000 19.14895460 F 18.06900057 24.10400000 16.72218000 C 16.73436223 24.10400000 16.81654619 C 15.99521773 24.10400000 15.67729137 H 16.50476361 24.10400000 14.71494148 N 19.47881859 24.10400000 19.52205617 N 15.69430475 24.10400000 21.60304153 C 16.14826107 24.10400000 18.13662842 C 16.90277064 24.10400000 19.31341281 C 18.32069850 24.10400000 19.38107739 C 16.24499878 24.10400000 20.57461494 NAME = C29H39NO2:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C29H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-28(31)32-30-29-26-21-17-15-19-24(26)25-20-16-18-22-27(25)29/h15-22H,2-14,23H2,1H3 # SMILES : CCCCCCCCCCCCCCCC(=O)ON=C1c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: GOJKAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 110.28127143 118.18150553 116.30121616 C 109.23326295 117.95532891 115.40476524 C 108.13189589 118.81706388 115.35816558 C 108.09537853 119.90779353 116.22157595 H 105.51505037 120.51866700 114.96357239 H 111.13031502 117.49885071 116.32187771 H 109.27439482 117.09717377 114.73386839 H 107.31901237 118.63206505 114.65566879 C 110.25435779 119.27513800 117.17380152 C 112.62979624 121.33357354 120.45794541 C 114.78007315 121.19016715 121.80796199 H 111.07097119 119.44714662 117.86918085 H 113.18519444 121.27748458 119.50744515 H 112.36923883 120.29099885 120.70309186 H 115.36233894 121.13564793 120.87182033 H 114.54198078 120.14579446 122.07436844 H 117.53012647 120.98534590 122.22465285 C 116.94981564 121.03954815 123.16187272 C 119.12321053 120.89047306 124.51260136 H 116.71178209 119.99520975 123.42789366 H 119.70195972 120.83735841 123.57436419 H 118.88693032 119.84564385 124.77825599 H 119.41758081 121.55781694 126.54818499 C 107.52543488 121.83690008 117.40702443 C 105.54685865 123.15878719 117.14048636 C 105.10507252 122.29291986 116.13305421 C 105.86959812 121.18588061 115.74953683 C 107.08486713 120.95970562 116.39193335 H 104.93331576 124.01433231 117.42154428 H 104.15161484 122.48439219 115.64081216 N 109.43122813 122.01293228 118.84382736 C 108.83201669 121.35729011 117.90349662 C 106.76585987 122.93795508 117.78913391 O 110.65690906 121.40464259 119.17972823 C 111.34094396 122.08125696 120.19469766 O 110.94703360 123.07612992 120.73894099 C 113.48240488 121.96156453 121.55764626 H 107.11838803 123.60629310 118.57376521 H 113.71099323 123.00384057 121.28825220 H 112.89343925 122.01701258 122.48568847 C 115.64935717 121.80538181 122.90727814 C 117.82108070 121.65425796 124.25998162 C 119.99572215 121.50543089 125.60959320 H 115.88656225 122.84953954 122.64132343 H 115.06774169 121.85925411 123.84326461 H 118.05733571 122.69909796 123.99480714 H 117.24168291 121.70700629 125.19769690 H 120.23113100 122.55049676 125.34428680 C 121.29869646 120.74255741 125.86069853 C 123.47661069 120.59673902 127.20543898 C 125.65612234 120.45321392 128.54846465 H 121.87593592 120.68910432 124.92154931 H 121.06338421 119.69776231 126.12733591 H 124.05295890 120.54404965 126.26569269 H 123.24246080 119.55165973 127.47197767 H 126.23379731 120.40323167 127.60918257 H 125.42450622 119.40686729 128.81298776 C 127.83179912 120.30192917 129.88588496 H 123.77506768 121.26441595 129.24019442 H 128.44826761 120.26657233 128.97579265 H 127.63342993 119.26324326 130.18808210 C 122.17271846 121.35857133 126.95589160 C 124.35104664 121.21317621 128.30011122 H 122.40707194 122.40365965 126.68962783 H 121.59610316 121.41116687 127.89544344 H 124.58369105 122.25879826 128.03424942 C 126.53029014 121.06793814 129.64507045 H 126.76134727 122.11303644 129.38021859 H 125.95268666 121.11719527 130.58300198 H 128.43543347 120.76738339 130.67684531 NAME = C15H13NO2S3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H13NO2S3/c17-21(18,12-8-4-3-5-9-12)16-13-10-6-1-2-7-11-14(13)20-15(16)19/h1-11,13-14H/b2-1-,10-6-,11-7-/t13-,14-/m1/s1 # SMILES : S=C1S[C@H]2[C@H](N1S(=O)(=O)c1ccccc1)C=CC=CC=C2 # Smarts: Unknown # Reference code: REGQID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 5.65740985 13.88713247 16.61919841 C 6.77193008 10.35650317 17.78811512 H 7.87125961 10.29665513 17.71743906 S 6.13769163 13.79003149 19.81080442 O 6.86272058 11.99661208 15.48123837 C 6.14144086 9.66554768 16.62284289 H 5.14554331 10.00343688 16.33445770 S 6.68339094 12.87957014 16.61265962 C 6.73819335 8.66690757 15.94850001 H 6.22444501 8.26789847 15.07046178 C 8.06094500 8.13624130 16.21622613 H 8.65960905 7.91140834 15.32860153 C 8.62571871 7.81667361 17.40965018 H 9.63487347 7.39976035 17.35061245 C 8.06145679 7.73618646 18.75305505 H 8.52382413 6.93323414 19.33572099 C 7.11193905 8.41790274 19.43117346 C 6.34114660 9.64731661 19.08474425 H 5.26437691 9.42682964 19.04132029 C 6.32006610 12.25270346 19.25915949 S 6.52061760 10.93709728 20.39933003 H 6.89879919 8.04987592 20.43833339 C 8.26298420 13.59185293 17.00575119 C 8.33206619 14.89646016 17.49775016 H 7.41717241 15.46602862 17.63921121 C 9.58437403 15.43542946 17.79237657 C 10.73877900 14.67290325 17.60838523 H 11.71333340 15.09832108 17.84712516 C 10.65389287 13.36932277 17.11168033 H 11.55777954 12.78126272 16.95669580 C 9.41201493 12.82087090 16.79974184 H 9.33253916 11.81943926 16.37982787 H 9.65499070 16.45369014 18.17285806 NAME = C29H33NO7:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C29H33NO7/c1-33-29-25(17-30(31)32)27(35-19-23-13-7-3-8-14-23)28(36-20-24-15-9-4-10-16-24)26(37-29)21-34-18-22-11-5-2-6-12-22/h2-16,25-29H,17-21H2,1H3/t25-,26-,27-,28+,29-/m1/s1 # SMILES : CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H]([C@@H]([C@H]1CN(=O)=O)OCc1ccccc1)OCc1ccccc1 # Smarts: Unknown # Reference code: GOMJOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.70691761 47.31703693 38.49927726 C 49.78616635 45.65318096 39.51621200 H 48.95268090 45.58605974 38.81752536 C 49.88345480 44.74851895 40.57550965 H 49.11802398 43.98172960 40.70927646 C 54.40359103 39.46668837 40.15951604 H 54.77002803 39.12426131 41.15980940 C 55.48400540 40.31415777 39.47126315 H 55.10676176 40.61747594 38.48413147 C 55.72954046 41.57998177 40.30482721 H 56.11691372 41.29463780 41.30665628 C 53.40670877 41.35388651 41.18364828 C 53.34872428 37.35872256 39.98249940 H 53.82073499 37.03499089 40.92609421 H 52.32601829 37.70596197 40.18673628 H 53.32055345 36.51599871 39.28471820 C 56.78217215 39.53744370 39.29633616 H 57.59083865 40.23337313 39.03832652 H 57.05805707 38.95253375 40.18045741 N 56.74260676 38.54842445 38.14576266 O 53.20044784 40.20491344 40.36607584 O 54.12721348 38.37592622 39.35067326 O 56.33558309 38.95899501 37.06422151 O 57.16645880 37.41567323 38.37050837 H 53.83264661 41.05481508 42.16395752 H 51.33020446 41.19424049 41.73401187 C 54.39563846 42.32395242 40.51690879 H 54.53723065 43.18106328 41.19976835 C 52.04391812 41.98164699 41.43062265 H 51.68252425 42.44903135 40.50134752 C 57.38912725 43.30107487 40.48007486 H 57.94745108 42.74747786 41.25888388 H 56.66725207 43.96072263 40.99174133 C 58.31387817 44.12229372 39.62811808 C 59.52363095 43.58483217 39.17138070 H 59.80561677 42.57205036 39.46346978 C 60.36352336 44.33087323 38.34606682 H 61.30235638 43.90211901 37.99591651 C 60.00351182 45.62733047 37.97072593 H 60.66098109 46.21149324 37.32707555 C 58.80164602 46.17313729 38.42345295 H 58.51731159 47.18490041 38.13450628 C 57.96191443 45.42153346 39.24631279 H 57.02014255 45.84644976 39.59793987 C 54.23460759 44.04947694 38.85174079 H 55.25790342 44.01255059 38.44269151 H 54.24063539 44.74803937 39.71152237 C 53.28559158 44.56277088 37.80027873 C 53.56151730 45.78832907 37.17987169 H 54.46363150 46.34050780 37.45279466 C 52.69825991 46.30892692 36.21854915 H 52.92642714 47.26405104 35.74482594 C 51.54596343 45.60452436 35.85856222 H 50.87092329 46.00712934 35.10331686 C 51.27274989 44.37966104 36.46595711 H 50.37977581 43.81985254 36.18668903 C 52.13656953 43.85992234 37.43252154 H 51.92561927 42.90340849 37.90604497 C 50.95723829 44.80714622 41.46946712 C 51.93735909 45.79192834 41.28287244 H 52.78054525 45.84334775 41.97418197 C 51.84406291 46.69427308 40.22577993 H 52.61602157 47.45105462 40.08506032 O 56.71000647 42.36457586 39.63072986 O 53.82742893 42.76110389 39.29368199 C 51.08477456 43.82087378 42.60625820 H 51.25781281 44.34561238 43.55600782 H 50.15264559 43.23523816 42.70792675 O 52.20838301 42.94236849 42.46913328 NAME = C10H12ClNO2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) # SMILES : CC(OC(=O)Nc1cccc(c1)Cl)C # Smarts: Unknown # Reference code: GOMNOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 47.70322868 55.11637130 44.51736377 N 45.75406080 54.06180093 44.46050283 H 45.99646982 54.07962945 43.47596423 C 42.57086645 52.27326928 44.00686935 H 41.98923174 51.86115876 43.18276175 C 43.78184715 52.90316917 43.74284576 H 44.14415136 52.98246687 42.71683646 C 50.04694246 55.53951523 44.43530314 H 50.24577668 54.46222139 44.37725164 Cl 42.28489437 52.57373417 47.98372379 O 46.60550742 54.75563866 46.50392498 C 46.67695691 54.65635119 45.29272731 C 44.54439596 53.43970050 44.79459767 C 44.07764691 53.33644647 46.11366144 H 44.65803599 53.74634119 46.93378933 C 42.86003106 52.69909719 46.34251406 C 42.09028701 52.16120596 45.31209142 C 48.77749107 55.81620847 45.22279754 H 48.83998516 55.37647898 46.22789606 H 50.90338584 56.02097892 44.92517258 H 49.97068348 55.93549563 43.41332906 H 48.31063922 57.74026764 44.33317156 C 48.43232656 57.29528932 45.33032669 H 47.50647597 57.44048539 45.89994240 H 49.23713543 57.83224035 45.85041336 NAME = C16H48N4Si6.2Li:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C16H48N4Si6.2Li/c1-21(2,3)17-25(13,14)19(23(7,8)9)20(24(10,11)12)26(15,16)18-22(4,5)6;;/h1-16H3;;/q-2;2*+1 # SMILES : [Li]N([Si](N([Si](C)(C)C)N([Si](N([Si](C)(C)C)[Li])(C)C)[Si](C)(C)C)(C)C)[Si](C)(C)C # Smarts: Unknown # Reference code: GUDGAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.60090749 32.65403012 33.47620513 H 38.27634982 33.32154896 32.92833096 H 36.56810827 32.91792488 33.22141303 H 37.78207088 31.62874282 33.12224806 H 32.90835509 32.29433388 34.76869407 H 34.58565941 32.02615686 34.20623042 Li 36.56028868 32.60352533 37.52227200 Li 35.16411105 31.31005991 36.12998044 Si 37.33459621 29.68705356 36.22689499 Si 37.90622105 32.65522906 35.33216775 Si 33.65678202 32.49051391 38.61973394 N 34.67352521 32.85035900 37.29267325 N 37.11490532 31.36707752 36.11000128 C 38.21489284 28.88412024 34.76332340 H 39.23387710 29.28277773 34.65570064 H 38.29485031 27.79429826 34.88371734 C 32.05330281 31.64012738 38.07193434 H 31.39793443 31.40598779 38.92325831 H 32.26180359 30.69566756 37.54628680 H 31.48767831 32.28281201 37.38147968 C 35.57126034 28.93512743 36.30492110 H 35.61194366 27.84771143 36.45517292 H 35.00542006 29.08656814 35.36858138 H 34.97110660 29.32290740 37.14787480 C 34.55745552 31.28467819 39.77990296 H 35.45245594 31.73963378 40.23192420 H 34.87450893 30.36253612 39.27036396 H 33.90027848 30.98594333 40.60939519 C 38.21350106 29.19385390 37.82294432 H 38.31524075 28.10469161 37.93211278 H 37.66459822 29.57140440 38.69840196 H 39.22180998 29.63200275 37.84907903 C 39.77942164 32.67762063 35.58258540 H 40.24598801 33.54632975 35.09790413 H 40.19697107 31.77350462 35.11474606 H 40.08446790 32.66404564 36.63666304 C 38.23968124 33.65386208 38.86562879 H 37.33955053 33.28374827 39.38806808 H 38.80948192 32.79013887 38.49599378 C 33.18379700 33.98746585 39.67401747 H 32.58629977 33.67890183 40.54434137 Si 36.17157272 36.01863448 34.38074440 C 34.97098603 35.84044292 32.93431084 H 35.14958693 34.90835369 32.38216964 H 35.13750575 36.67725759 32.23988898 H 33.91485259 35.86875388 33.23019216 C 37.91253945 36.11159282 33.66294802 H 38.69143942 35.85169671 34.38829292 H 38.09609011 37.14201763 33.32601402 H 38.02560099 35.45279417 32.79420762 C 33.85321610 32.79680374 34.50862839 H 33.67209299 33.37995462 33.59630322 Si 37.82569492 34.97916818 37.55181750 Si 34.43774862 33.89062099 35.96596984 N 35.98373422 34.66770891 35.50654693 N 37.21247601 34.12947120 36.12512824 C 36.51032399 36.06448272 38.33236928 H 36.89043608 36.42470580 39.29985924 H 35.59046178 35.49703691 38.51839097 H 36.25467720 36.93665694 37.72374547 C 39.37265920 35.99689236 37.22589705 H 39.73589502 36.44645239 38.16151579 H 39.15800766 36.81479458 36.52473376 H 40.18420053 35.39170392 36.80277107 C 35.82621417 37.69606488 35.18307501 H 36.63274907 37.99631600 35.86580960 H 34.88287080 37.70418316 35.74393128 H 35.75955425 38.46732034 34.40098969 H 38.84821897 34.12282132 39.65146560 C 33.13134851 35.23249344 36.18862169 H 32.98633868 35.84597499 35.28977317 H 33.40168700 35.90083373 37.01652053 H 32.16326162 34.76953176 36.42873177 H 32.59282384 34.71814606 39.10612649 H 34.07929887 34.50210807 40.05076842 NAME = C33H36NO5P:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C33H36NO5P/c1-21-12-24(4)31(35)27(15-21)18-34-19-28-16-22(2)13-25(5)32(28)38-40(36,37-30-10-8-7-9-11-30)39-33-26(6)14-23(3)17-29(33)20-34/h7-17,35H,18-20H2,1-6H3 # SMILES : Cc1cc2CN(Cc3cc(C)cc(c3OP(=O)(Oc2c(c1)C)Oc1ccccc1)C)Cc1cc(C)cc(c1O)C # Smarts: Unknown # Reference code: GUFMUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 60.25520125 39.10318426 56.81945072 P 56.11884677 47.87370285 54.30325560 O 57.29998176 48.90014234 54.67791562 O 56.92239651 46.54296746 53.92330870 H 59.55039271 45.55945011 58.14523847 O 55.02540121 47.73867775 55.27770183 O 55.75594557 48.39248433 52.82501267 N 58.90898431 45.86037058 56.54503139 C 57.68259149 49.13362042 56.01351111 C 57.10820119 50.23256883 56.67235723 C 57.53689992 50.49253517 57.97441552 H 57.09893256 51.34141445 58.50400911 C 59.04776115 48.63339659 57.91772307 H 59.80272814 48.00701769 58.39719697 C 58.65406719 48.32449848 56.60777507 C 59.27696597 47.14188525 55.90628415 H 59.04481632 47.15698436 54.83058457 H 60.37113825 47.22007396 55.99783808 C 57.45534862 45.57827954 56.66256266 H 56.94303476 46.53985253 56.79423238 H 57.30263257 45.02452686 57.59950847 C 56.80363181 44.75864542 55.56415612 C 56.45601472 43.43255602 55.83713780 H 56.67346237 43.03866724 56.83104270 C 55.88273852 42.59493947 54.87661320 C 55.63127044 43.12682115 53.60956817 H 55.18632687 42.49313177 52.83956908 C 55.93300497 44.45524277 53.28654363 C 56.52149096 45.24153238 54.28180279 C 59.70523935 44.73407254 56.02015935 H 60.74330545 45.10161106 55.95013515 H 59.39920654 44.44810606 54.99655730 C 59.65791458 43.52640031 56.92279780 C 59.52917264 42.23939818 56.39248123 H 59.41724607 42.12976881 55.31121843 C 59.51689851 41.10654898 57.20638335 C 59.63809023 41.29948033 58.59107324 C 59.76046364 43.68718458 58.31631469 C 56.06201735 51.08167040 56.00690016 H 55.83534082 51.96197208 56.61930404 H 55.12982025 50.51757204 55.86172088 H 56.38365144 51.42227041 55.01382257 C 55.57040088 41.15949605 55.20728171 H 56.46411597 40.63877169 55.58043429 H 55.20062458 40.61511060 54.32986256 H 54.80528413 41.08831213 55.99383371 C 55.63646324 45.01903949 51.92469918 H 55.31551406 44.22551040 51.24009519 H 56.51382303 45.51948194 51.49398257 H 54.83709937 45.77291147 51.96763657 C 59.36820776 39.72422055 56.62442639 H 59.22614911 39.76453069 55.53685674 C 55.20408707 49.67369117 52.65760061 C 55.99026505 50.64423682 52.04200390 H 57.00740283 50.39610522 51.74362663 C 55.45559580 51.91631931 51.83728217 H 56.06331737 52.68366603 51.35834782 C 54.15285582 52.20707167 52.24814686 C 53.37928714 51.21809298 52.85829471 H 52.36148316 51.43949748 53.17850867 C 53.89842744 49.93896981 53.06471352 H 53.31445717 49.15904233 53.54994085 O 59.85011510 44.92936510 58.87387527 C 58.50225277 49.70648938 58.61946134 H 59.62747428 40.42900428 59.25203259 C 59.75730537 42.56423686 59.16801942 C 58.94116183 50.02581812 60.02415540 H 58.08185994 50.08235233 60.70697213 H 59.45446804 50.99743393 60.07027556 H 59.62882215 49.26442616 60.41099066 C 59.86959231 42.75623979 60.65375983 H 59.06862886 43.40700694 61.03317604 H 60.81664205 43.24549195 60.92438417 H 59.81603530 41.79474350 61.17847768 H 53.74028616 53.20289890 52.09019416 NAME = C25H38N2O8S:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C25H38N2O8S/c1-7-26(8-2)36(31,32)15-24-12-11-18(23(24,5)6)13-20(24)35-22(30)25-14-27(25)21(34-17(4)29)10-9-19(25)33-16(3)28/h9-10,18-21H,7-8,11-15H2,1-6H3/t18-,19-,20-,21+,24-,25-,27+/m1/s1 # SMILES : CCN(S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)C[C@H]1OC(=O)[C@@]12CN2[C@H](C=C[C@H]1OC(=O)C)OC(=O)C)CC # Smarts: Unknown # Reference code: GUHVOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.81278463 56.19729677 65.40700574 H 36.70101558 56.26609499 66.05859991 C 33.72336215 57.09735367 67.15734029 H 34.29163995 57.33430761 68.07101731 N 34.17399022 58.05378887 66.13824126 C 33.84831861 57.77399971 64.72752069 H 33.60296528 58.66235463 64.14663356 H 33.28816313 56.86936136 64.48626847 O 32.32983269 57.37397969 67.42226020 C 32.06557999 58.22240460 68.46544872 O 32.91148553 58.67851286 69.20321929 C 30.59091993 58.51107196 68.54036126 H 30.34220292 58.89483784 69.53341884 H 29.99779067 57.61997753 68.30753047 H 30.34302862 59.27759784 67.79217722 O 36.26822737 55.70360379 64.12311355 C 37.61843724 55.79183759 63.89218155 C 37.92540912 55.45573279 62.46212921 H 37.75488334 56.36287833 61.86446292 H 37.26147059 54.67261461 62.08089184 C 36.28628839 58.63712291 64.85903369 C 34.81920235 55.23909540 65.97374330 H 34.93753792 54.18974933 65.70346828 C 33.84473502 55.65121514 66.79003842 H 33.12553485 54.95581653 67.22280631 H 33.60857839 60.36698151 66.63152202 H 32.37513419 61.23323442 64.62556977 C 32.89749778 61.20000781 66.72436702 H 32.41505723 61.08405795 67.70655490 N 33.62362483 62.48487715 66.75400248 C 31.87654132 61.10598060 65.59397356 H 31.09473712 61.87169657 65.68006086 H 31.39789010 60.11563792 65.60280109 H 33.37712237 62.90323168 68.81491686 H 31.12783155 63.32223735 67.72951060 O 38.42605984 56.12541603 64.73310558 H 38.97409876 55.16127892 62.36755076 O 36.65454716 58.83978849 63.72141352 O 36.76970237 59.22307041 65.96660440 C 37.75953527 60.27397759 65.77700083 H 40.66119122 60.17075920 67.56747201 C 39.20412560 59.74217592 65.94247913 H 39.78565493 59.85938288 65.01985685 H 39.18498509 58.67022538 66.17365910 H 37.90361366 58.61364148 67.93669467 C 38.06933546 59.40879196 68.66808287 H 38.82144374 59.05467275 69.38769985 H 37.12994626 59.54292827 69.22345898 H 35.64912204 60.71624202 67.57058119 H 37.56918899 60.70714288 64.79056886 C 37.61962725 61.32684674 66.90473615 C 38.47528805 62.52425993 66.40217702 H 38.22173709 62.78104355 65.36650230 H 38.27493158 63.42411001 66.99558981 C 39.94154323 62.02693257 66.56000536 H 40.48847441 62.03090435 65.60834199 H 40.50852561 62.65776270 67.25645770 C 39.76215885 60.59448111 67.10091272 S 35.15129073 62.50008838 66.10729858 O 35.10059005 61.68776682 64.90503459 O 35.58251101 63.88470105 66.04545745 C 38.53807143 60.73710899 68.05323932 C 38.77090843 61.70946743 69.22001514 H 37.87624718 61.77545972 69.85551970 H 39.02979745 62.72708093 68.90876484 H 39.58713525 61.33942821 69.85653665 C 36.19064530 61.64093528 67.32927059 H 36.17974881 62.29750810 68.21049378 C 33.31218235 63.42280452 67.84051200 H 34.08230633 64.20267583 67.82399723 C 31.93610185 64.06423723 67.67964873 H 31.86535846 64.58691548 66.71759369 H 31.76668705 64.79090019 68.48596175 NAME = C21H20Cl2O5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H20Cl2O5/c1-10-18(22)20(27-4)17(21(28-5)19(10)23)12-7-6-11-14(25-2)8-15(26-3)13(9-24)16(11)12/h7-9H,6H2,1-5H3 # SMILES : COc1cc(OC)c2c(c1C=O)C(=CC2)c1c(OC)c(Cl)c(c(c1OC)Cl)C # Smarts: Unknown # Reference code: GUZKAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.08270011 45.08398576 30.76447568 H 38.73106340 45.96678901 30.20905355 H 38.24326528 44.40126996 30.93362751 H 39.86431148 44.56952871 30.18438604 H 38.81302043 40.26942177 35.67762219 Cl 38.78776596 48.27706623 32.18710266 H 40.95815758 50.37254821 33.33792972 O 44.31012504 46.21813558 32.11486185 O 39.98851917 42.00234951 35.76766946 O 41.92685273 39.69952698 31.95395303 O 41.53907138 45.44319691 34.82948047 C 43.02028677 46.68292427 32.14417066 C 44.77075433 45.67807644 33.36616765 H 44.75487323 46.44936126 34.15016637 H 45.79949270 45.34733291 33.18908320 H 44.15128538 44.82869343 33.68788759 C 41.93646525 45.79438258 32.06352174 C 40.63390942 46.31377825 32.06540000 C 42.14735210 44.33762369 31.91384351 C 41.69011235 43.23794209 32.79526773 C 41.04635692 43.23542174 34.05614493 C 40.62821275 41.97571621 34.56107576 C 39.53900219 40.77701335 36.33251669 H 39.04788540 41.04922776 37.27186947 H 40.37925321 40.09754099 36.54722511 C 40.89347139 40.77716198 33.88796887 H 40.57962261 39.83127646 34.31616069 C 41.59321499 40.80863378 32.67325306 C 41.54495112 38.42426560 32.46398752 H 42.00816067 38.22647138 33.44323561 H 41.91103791 37.69285076 31.73713547 H 40.45068175 38.33505285 32.54929060 C 41.97865694 42.03362181 32.13213669 C 42.69805598 42.30407471 30.84854186 H 43.70393417 41.84909831 30.83359339 H 42.17688638 41.89064859 29.96794155 C 42.74182550 43.79625014 30.81977946 H 43.16960199 44.37383754 30.00391311 C 40.85870791 44.42642012 34.89626004 H 40.05033714 44.34517492 35.65463604 Cl 44.17523511 49.10544491 32.36262639 C 42.78553771 48.06400137 32.22792603 C 40.42914309 47.69648303 32.14990825 C 41.49197532 48.61111752 32.22274009 C 41.24281885 50.08767923 32.31358375 H 42.13860724 50.65457903 32.04506967 H 40.41702313 50.38458795 31.65661712 NAME = C20H22N2O(2):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H22N2O/c23-21-22-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(22)16-10-5-2-6-11-16/h1-6,8-11,17-20H,7,12-14H2/t17-,18+,19-,20+ # SMILES : O=NN1[C@H]([C@H]2CCC[C@@H]([C@H]1c1ccccc1)C2)c1ccccc1 # Smarts: Unknown # Reference code: HADDEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.16348888 46.06207525 48.45722794 C 33.78588368 46.24859766 47.92479248 C 33.61102066 45.72337727 46.47474297 C 33.33335413 44.21757112 46.32507381 C 34.53567883 43.33990875 46.68088461 C 34.84063088 46.12935831 45.65710452 C 32.71651674 45.72085270 48.86279041 C 32.90892846 44.62990280 49.71589473 C 31.86059002 44.14086144 50.49502275 C 30.60026171 44.73663434 50.43544890 C 30.39996613 45.83338191 49.59570186 C 31.45143770 46.32072994 48.82083665 N 35.32275319 46.77937398 49.60521076 H 33.63628632 47.33896161 47.85395874 H 32.72651143 46.25761537 46.09555454 H 33.05539156 44.04388655 45.27218774 H 32.45847258 43.93459743 46.92643833 H 34.67214623 43.31952021 47.77112709 H 34.33909651 42.29814288 46.38804204 H 35.01330118 47.21571969 45.72738975 H 33.89079989 44.16625307 49.78567403 H 32.03311080 43.29253554 51.15746312 H 29.78297556 44.35693464 51.04813650 H 29.42497353 46.31886030 49.55175820 H 31.28979433 47.18808547 48.17761570 H 35.76167995 43.64318800 44.92583981 C 36.04714709 45.35008955 46.18683956 C 36.36926136 45.81577655 47.63386480 C 35.81812889 43.83763061 46.00984022 C 37.37543533 44.89750562 48.30905227 C 37.01829399 43.90202298 49.22270159 C 37.97755825 43.03491033 49.74529871 C 39.31331877 43.14700853 49.35893748 C 39.68252706 44.14429608 48.45423012 C 38.72149542 45.01203851 47.93908951 O 36.48484597 46.98393488 49.93675129 H 36.94096597 45.61612904 45.60187179 H 36.86370528 46.80192955 47.55317940 H 36.68711703 43.27751948 46.38019245 H 35.98266526 43.81524988 49.54700769 H 37.67862621 42.27169347 50.46399825 H 40.06333494 42.47080922 49.76844465 H 40.72522227 44.25365456 48.15555883 H 39.02309940 45.79931206 47.24547589 NAME = C18H19N3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H19N3/c1-12-5-13(2)7-18(6-12)21-16-3-4-17(21)9-14(8-16)15(10-19)11-20/h5-7,16-17H,3-4,8-9H2,1-2H3/t16-,17+ # SMILES : N#CC(=C1C[C@@H]2CC[C@H](C1)N2c1cc(C)cc(c1)C)C#N # Smarts: Unknown # Reference code: HADGEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.39391479 24.15022805 33.36258862 H 20.97879454 24.10105500 32.58190960 H 19.81616067 25.36996286 32.14486741 C 21.90500003 25.90019920 36.20672431 C 22.53403389 25.28725446 37.43112699 C 21.38760767 25.09240195 35.19042701 C 20.77133488 25.65901208 34.06753384 C 20.68329206 27.04765700 33.96657364 H 21.78108246 25.12112799 38.21660523 H 23.31057975 25.93634605 37.85593567 H 22.98837078 24.31453634 37.20451046 H 21.46679260 24.00671046 35.27142455 C 23.29602511 30.54339579 33.57305074 C 22.21081836 29.89157545 32.78148164 C 23.95081716 31.96400844 31.69193645 N 23.83048005 32.30988599 30.58524866 H 22.44677537 28.82470900 32.62950718 H 22.09242327 30.35398246 31.79366000 H 20.07006185 29.50391454 33.01810850 H 20.88025505 32.13136414 33.29260411 H 20.19574606 27.47272587 33.09065075 N 21.06777068 29.27956077 34.88240865 C 21.93665465 30.18991989 35.62742151 C 23.37604257 30.14535460 35.00973354 C 20.87714293 29.95892375 33.60121381 C 20.54261455 31.39783237 34.03484837 C 21.25869400 31.55401433 35.40365564 C 21.19750923 27.89029966 34.97382172 C 21.81234309 27.29018550 36.08892096 H 21.98852364 29.92197893 36.68766307 H 19.45824636 31.51404376 34.14518363 H 20.53509943 31.74925161 36.20354495 H 21.98840303 32.37284314 35.41035679 H 22.21731021 27.90550004 36.89107135 C 24.08346242 31.53767319 33.04811660 C 25.07027874 32.20768691 33.83291666 N 25.86900889 32.75336308 34.48340625 H 23.73362753 29.10486297 35.09069781 H 24.06849687 30.78401324 35.57206473 NAME = C14H17NO7:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H17NO7/c1-8(16)12(2)15-9(17)13(4-5-21-10(13)18)6-14(15,7-22-12)11(19)20-3/h4-7H2,1-3H3/t12-,13+,14-/m0/s1 # SMILES : COC(=O)[C@@]12CO[C@@](N2C(=O)[C@]2(C1)CCOC2=O)(C)C(=O)C # Smarts: Unknown # Reference code: HADREL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.35449398 34.04068688 23.94645880 C 14.22266299 31.13834839 24.27483859 H 14.34777006 30.04992775 24.31667709 H 14.69810864 31.53073573 23.36808728 O 15.69356100 31.41724910 28.72454050 N 15.82537686 33.26094583 27.40035147 C 16.14158336 34.56346614 27.12515883 C 16.72105230 32.27638052 26.80431420 C 15.23867962 32.78531594 28.64792836 O 17.07733322 33.91036766 29.75050874 O 15.58564642 35.55078764 27.58078074 O 14.81163227 31.76442704 25.43541820 C 13.72429200 32.81057256 28.64249893 H 13.37299508 33.84951390 28.61216798 H 13.31403043 32.31428973 29.52918862 H 13.36934626 32.29137746 27.74569037 C 16.93550483 31.32972308 28.00203067 H 17.07972704 30.28132670 27.72321055 H 17.77977850 31.67920097 28.61816512 C 17.92228343 33.12434439 26.32550410 H 18.36625013 32.71889192 25.41095752 H 18.68430009 33.14139812 27.11629687 C 16.86306275 34.82196022 24.71422460 C 17.35239354 34.54300682 26.14892112 O 16.76240836 30.69155476 24.98441532 C 16.11149689 31.48895152 25.62746807 C 15.94426284 33.48375154 29.87258987 C 15.21922655 33.47198294 31.19187530 H 14.84892695 32.46456934 31.42650946 H 14.34342290 34.13523676 31.14246969 H 15.89303133 33.81736718 31.98132911 H 19.31435117 35.45312805 26.11393005 O 17.09608249 36.12061138 24.39308048 C 18.29172163 35.72336029 26.41281869 H 18.29986606 36.02321255 27.46662614 C 17.73154385 36.81806200 25.50105499 H 16.96625117 37.42211108 26.00395060 H 18.49720066 37.47195210 25.06927026 NAME = C31H36O12:GW5000.v0 # Number of atoms: 79 # Common name: Unknown # InChI=1S/C31H36O12/c1-18(32)38-17-26(39-19(2)33)30(42-22(5)36)31(43-23(6)37)27(28(40-20(3)34)24-13-9-7-10-14-24)29(41-21(4)35)25-15-11-8-12-16-25/h7-16,26-31H,17H2,1-6H3/t26-,27-,28+,29-,30+,31+/m0/s1 # SMILES : CC(=O)OC[C@@H]([C@H]([C@@H]([C@H]([C@H](c1ccccc1)OC(=O)C)[C@@H](c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: HAHXET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.87869968 30.92702734 39.00600561 C 34.69210377 30.01715416 38.84833040 H 34.53358050 29.79693619 37.78935348 H 34.81658230 29.09380876 39.42447848 H 33.80814672 30.53876558 39.24319966 O 36.32684743 30.89305728 40.29730819 C 37.36760216 31.82275348 40.66308663 C 37.48570632 33.01789248 45.87908569 C 38.29059792 31.76516534 45.67121502 H 38.00806347 31.28533061 41.37350333 H 37.94360053 32.10864968 39.77482802 H 35.91146973 32.72722370 41.94848975 H 38.74532983 31.46029409 46.61774609 H 37.67242740 30.95832217 45.26215220 H 39.09080293 31.97975696 44.94640735 H 31.58360471 32.43108494 44.20695753 C 34.67277527 34.78475236 38.82589964 H 33.60088544 34.97314172 38.73485061 H 35.22488744 35.73021163 38.85994918 H 35.02869941 34.21683675 37.95433619 O 36.28529886 33.96984948 40.32282273 O 38.95079289 34.09636724 41.45360754 O 38.26451008 35.37319394 43.89997915 O 36.57039975 33.16500581 44.86918797 O 36.21878130 37.34414003 44.29043206 O 34.12480143 33.35811829 40.70932586 O 39.05871588 37.20515137 42.79553260 O 37.63314537 33.81069150 46.78441582 O 34.68965667 37.86450426 45.89992247 C 36.76314829 33.05411492 41.33595853 C 37.76790419 33.76152689 42.22831626 C 37.29165515 35.07660733 42.86696865 C 35.88250729 35.06899064 43.49086488 C 35.78954412 34.39864776 44.87812405 C 35.27121332 36.48929521 43.60117483 C 34.94593181 33.96824282 40.05216274 C 39.07102860 36.46001960 43.75264580 C 35.80419587 37.96215776 45.43430986 C 36.94598944 38.73616056 46.03876760 C 34.36934118 34.07769363 45.28318519 C 33.53060686 33.31346650 44.45915935 C 32.22653526 33.02446660 44.85697881 C 31.74395363 33.49815818 46.07957693 C 32.57279326 34.25954916 46.90372304 C 33.87974136 34.54455508 46.50721042 C 34.89200842 37.10981686 42.27605323 C 33.61206316 36.86253135 41.76338128 C 33.20810197 37.43813650 40.56022038 C 34.08370918 38.26317421 39.85109420 C 35.36489080 38.50188610 40.35036116 C 35.76966855 37.93162577 41.55894430 H 38.06718221 33.06062081 43.01334913 H 37.35067087 35.85970136 42.09951110 H 35.21901664 34.53140299 42.80023550 H 36.24555731 35.04871315 45.63427345 H 34.36796765 36.42637683 44.22350247 H 39.50122693 36.20436854 45.85137528 H 36.55338065 39.54734857 46.65831215 H 37.52358046 38.05745344 46.68298030 H 37.61880660 39.12353530 45.26626923 H 33.88593439 32.94223397 43.49702844 H 30.72183754 33.27603337 46.38639703 H 32.20152162 34.63785708 47.85588810 H 34.52606334 35.14662175 47.14550970 H 32.92406396 36.22383596 42.31984403 H 32.20459381 37.24751711 40.17981028 H 33.76697773 38.71999916 38.91348620 H 36.05442044 39.14369657 39.80192005 H 36.76471548 38.13627239 41.95293786 O 40.27715916 32.86613694 42.84500598 C 40.14991464 33.63309469 41.91160300 C 41.26929762 34.22770531 41.10313447 C 39.99055023 36.56537038 44.94014801 H 42.21278105 33.73920831 41.35860900 H 41.06407616 34.13251148 40.03017481 H 41.33426617 35.30248083 41.32374697 H 40.32904533 37.59916310 45.05371654 H 40.86872131 35.92753246 44.76338222 NAME = C14H21NO2(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H21NO2/c1-14(2)9-12(17)11(16)8-13(14)15-10-6-4-3-5-7-10/h3-7,11-13,15-17H,8-9H2,1-2H3/t11-,12-,13-/m1/s1 # SMILES : O[C@@H]1C[C@@H](Nc2ccccc2)C(C[C@H]1O)(C)C # Smarts: Unknown # Reference code: HALTIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.36481853 25.78965087 32.92995383 C 19.92016630 26.66216179 34.25705113 H 19.11160073 26.04908198 33.85742596 C 19.66149381 27.57403804 35.28020104 H 18.65778656 27.68212590 35.68823408 C 20.71936359 28.34385120 35.77473887 H 20.54455263 29.06174598 36.57671152 O 27.68728127 25.49953297 35.08414329 H 27.64692333 24.74990770 35.70225797 O 25.54930684 23.72684104 35.53869483 H 24.80408904 23.59751755 36.14445931 C 26.65648840 25.26824145 34.12169028 H 26.92895716 24.39608252 33.49607840 C 25.32985041 24.94417407 34.80127749 H 25.10778974 25.76217103 35.51219234 C 24.19878368 24.81479390 33.78094709 H 23.24814319 24.62582907 34.30197113 H 24.38813079 23.93724583 33.14622265 C 25.70339980 25.40036715 31.13163838 H 24.91489073 25.39137198 30.36568923 H 25.79039842 24.38315314 31.53130299 H 26.65176335 25.63666323 30.62992843 N 23.55358550 27.22145484 33.69600834 H 24.24813595 27.70395598 34.25595339 C 24.05624926 26.09222316 32.91970897 H 23.32083083 25.89724677 32.12344148 C 25.39745529 26.45956644 32.21011610 C 26.53797510 26.51740614 33.25413222 H 27.49848230 26.69027275 32.74673011 H 26.40137206 27.38232166 33.92569406 C 25.28212160 27.81989168 31.50243051 H 25.12351083 28.64560981 32.20598857 H 24.44087391 27.82425781 30.79489346 H 26.20010412 28.02952696 30.93567472 C 22.27166718 27.28890867 34.21809066 C 22.00164541 28.20413095 35.25814224 H 22.81735276 28.81374439 35.65323511 NAME = C4N4S:GW5000.v0 # Number of atoms: 9 # Common name: Unknown # InChI=1S/C4N4S/c5-1-3-4(2-6)8-9-7-3 # SMILES : N#Cc1nsnc1C#N # Smarts: Unknown # Reference code: HAMFOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.04832104 17.07955386 26.73273456 C 22.27152179 19.58266479 26.95297667 N 23.63119817 15.99431458 26.77760469 N 21.11695418 19.53663593 27.08937079 N 25.81260272 18.70422246 26.53061070 C 24.51647313 18.42241705 26.68278110 S 25.93620435 20.33006987 26.52256290 N 24.36869136 20.73826367 26.70961627 NAME = C20H54SSe2Si6:GW5000.v0 # Number of atoms: 83 # Common name: Unknown # InChI=1S/C20H54SSe2Si6/c1-24(2,3)19(25(4,5)6,26(7,8)9)22-21-23-20(27(10,11)12,28(13,14)15)29(16,17)18/h1-18H3 # SMILES : C[Si](C([Si](C)(C)C)([Si](C)(C)C)[Se]S[Se]C([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: HARDEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 171, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 47.55995163 24.97103860 33.78141620 C 47.77588763 24.69588100 31.88689066 C 45.02178177 23.25993054 31.15127204 C 47.28550975 21.60846788 32.30768423 C 45.81801349 24.54150291 34.37192323 C 48.74361245 23.86714253 34.76404899 H 46.81085512 21.82842080 29.12682904 H 44.62574849 22.27383667 30.86460868 H 44.56377491 23.54395508 32.10406385 H 44.69805362 23.98122274 30.39055520 H 46.83692925 20.72293476 31.83342737 H 48.35941504 21.41818340 32.41724565 H 46.84993513 21.69633307 33.31130070 H 45.74303419 24.81266526 35.43537887 H 45.04853406 25.10005412 33.82549789 H 45.59033898 23.47135865 34.28725761 H 48.49903198 23.98291664 35.83053972 H 48.64472526 22.80403816 34.51560996 H 44.66722236 30.04822935 28.26546853 Se 44.67020710 28.23081721 32.99305289 Se 47.07728936 26.25780045 30.80399940 S 44.97840698 26.77467593 31.33455741 Si 43.44220816 30.88846978 33.69430233 Si 43.91139500 30.33047086 30.58660866 Si 46.43777332 30.83919771 32.53152913 C 44.64528095 30.15563180 32.36024072 C 43.63504266 32.76235719 33.84125607 C 43.74510021 30.17993883 35.42562100 C 41.62174908 30.52797978 33.34453168 C 42.47785037 29.15289376 30.24434044 C 43.27717174 32.09121866 30.29818947 C 45.18878385 30.00719910 29.23346454 C 46.58548007 32.58219563 31.80675469 C 47.00656943 30.92524564 34.33287496 C 47.72878813 29.78874850 31.65168549 C 47.88276409 26.74500728 34.32819577 H 42.86514315 33.12102730 34.54060813 H 44.61093039 33.05292862 34.24964578 H 43.49087281 33.28454005 32.88872465 H 43.10848069 30.74846070 36.12081310 H 43.45147741 29.12535865 35.50677015 H 44.78086392 30.27438359 35.76797141 H 41.04018589 30.90100992 34.20066380 H 41.23685612 31.02009965 32.44356472 H 41.43415843 29.44998848 33.25988733 H 42.04148817 29.43327870 29.27379608 H 42.81804927 28.11311118 30.16727280 H 41.68362633 29.19837474 30.99599955 H 42.97444991 32.16899541 29.24326839 H 42.39923498 32.33788167 30.90831301 H 44.04455996 32.85332305 30.47862954 H 45.99014455 30.75607094 29.20786287 H 45.64014615 29.01245493 29.32727129 H 47.60610076 32.94467491 31.99990639 H 46.43785695 32.59040663 30.71905543 H 45.88783998 33.30086951 32.25129820 H 46.94510125 29.94606858 34.82578517 H 48.06356417 31.22970064 34.33650019 H 46.45204731 31.65501316 34.93557977 H 47.76998117 28.76466918 32.03964933 H 47.57344600 29.72855661 30.56924626 H 48.71068928 30.25443279 31.82547149 H 47.79415589 26.77575328 35.42482382 H 48.87888514 27.11169192 34.06172936 H 47.13636417 27.43713795 33.91946629 Si 49.64569790 24.77873275 31.37776149 C 47.42516903 22.67810325 29.45947421 C 49.89018113 25.18421559 29.54379034 C 50.51480319 23.13151823 31.69474196 H 47.23970460 23.51074867 28.76834712 H 48.47667556 22.37871566 29.37079444 H 49.79568508 24.15294269 34.63871357 H 50.96641844 25.08848505 29.33339853 H 49.35506349 24.51117050 28.86610127 H 50.72597352 25.93317128 33.36372704 H 51.58234092 23.26949328 31.46728696 H 50.43494287 22.80009395 32.73617879 H 50.14192855 22.32771752 31.04805030 C 50.61579070 26.11944035 32.28884716 H 49.60347333 26.21543486 29.29937151 H 51.62529482 26.14984488 31.85246991 H 50.16437706 27.11053288 32.15082205 NAME = C46H32O2:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C46H32O2/c1-47-42(43-31-17-5-3-15-29(31)27-30-16-4-6-18-32(30)43)28-41-33-19-7-9-21-35(33)44(36-22-10-8-20-34(36)41)45-37-23-11-13-25-39(37)46(48-2)40-26-14-12-24-38(40)45/h3-27,44H,1-2H3/t28-,44- # SMILES : COC(=C=C1c2ccccc2C(c2c1cccc2)c1c2ccccc2c(c2c1cccc2)OC)c1c2ccccc2cc2c1cccc2 # Smarts: Unknown # Reference code: HAVTED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.58445348 21.73896854 27.08277545 H 22.74800442 20.79076099 28.35623971 H 23.41552180 19.96187888 26.91129571 C 33.66809867 17.91570264 19.11545728 C 32.49670758 18.39429539 18.58694989 C 31.95014946 19.61685379 19.06292194 C 32.58066403 20.32758175 20.05319865 C 35.54673710 18.14097216 20.69492206 C 33.79589381 19.86366085 20.63901871 C 34.35364809 18.62285660 20.14812165 H 34.09827621 16.97959633 18.75618778 H 31.98218888 17.84150416 17.80100925 H 31.01924881 19.99251902 18.63801601 H 32.14835383 21.25719366 20.41544824 H 35.96320731 17.20402922 20.31905062 H 28.78326204 23.11272343 20.44218256 O 34.65185730 22.94489056 21.83042964 O 24.77386832 20.59489661 28.38469683 C 36.35458559 20.71365245 23.28557089 C 37.51130055 20.19331113 23.81050329 C 37.42397120 18.31844936 22.28470612 C 34.46726931 20.56403084 21.66662532 C 35.66592375 20.05871344 22.22156204 C 36.21589762 18.82209941 21.71678587 C 33.91176299 21.83763489 22.20099334 C 32.85016061 21.86891215 22.97745540 C 33.06490498 21.72737725 25.88312745 C 33.18810335 21.43746074 27.23483282 C 32.11518278 20.85444215 27.91593633 C 30.93357213 20.57732435 27.23599179 C 28.04843702 21.31511287 23.23718407 C 27.85090676 21.96535552 22.02323391 C 28.93047704 22.57865959 21.38083952 C 30.19376025 22.51203096 21.95245072 C 31.77014968 21.72788030 23.73671338 C 29.51690483 20.49560797 25.13540096 C 31.87842824 21.44699820 25.18496209 C 30.79377760 20.87420310 25.87410460 C 30.41067693 21.83340604 23.16389952 C 29.31626315 21.25173305 23.82934280 C 28.03379186 18.01341528 25.88196214 C 27.35534876 16.86382930 26.20052731 C 26.18753439 16.91098275 27.00487938 C 25.72676511 18.11751468 27.46388307 C 26.16208199 23.00191530 27.91096232 C 28.46841684 22.97448066 26.31895474 C 28.28123431 20.50447294 26.02626332 C 25.92178945 20.56577758 27.61616032 C 27.60106795 19.30153873 26.33184321 C 26.40100065 19.33318252 27.14464129 C 27.80730883 21.72988200 26.55572877 C 26.61437167 21.76318796 27.36851896 H 35.94764983 21.64264848 23.68068884 H 37.83127726 17.38545165 21.89227515 H 34.23798366 24.14612718 23.49424771 H 33.89464961 22.17737026 25.33819283 H 34.11567768 21.66557031 27.75966704 H 32.19795044 20.62073398 28.97719556 H 30.09573724 20.12837888 27.76901766 H 27.20287984 20.85390514 23.74708821 H 26.85368649 22.00665485 21.58548601 H 31.04160456 22.99786647 21.46905023 H 29.68234649 19.45306983 24.81993960 H 28.93376304 17.92495800 25.27690883 H 27.72466839 15.90399886 25.83953375 H 25.66784662 15.98869616 27.26350191 H 24.84788335 18.17156753 28.10375091 H 25.28144063 22.99393078 28.55065815 H 29.36978202 22.99224317 25.71268844 C 34.19681973 24.17455081 22.39338552 C 26.83625759 24.16892034 27.65767756 C 28.00008687 24.15155147 26.84647033 H 34.86755367 24.95080933 22.01249000 H 33.15977909 24.39055502 22.09051178 H 26.48605440 25.10858939 28.08464162 H 28.53380406 25.08075987 26.64734363 C 38.05786954 18.98359848 23.30285456 H 38.01755137 20.71057204 24.62558715 H 38.97890419 18.58632483 23.72918237 NAME = C15H9ClN2O2(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H9ClN2O2/c16-9-5-7-10(8-6-9)17-18-13-14(19)11-3-1-2-4-12(11)15(13)20/h1-8,17H # SMILES : Clc1ccc(cc1)NN=c1c(=O)c2c(c1=O)cccc2 # Smarts: Unknown # Reference code: YUHWAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 23.59573283 17.86627839 24.31247777 O 25.90810620 16.56895148 23.73823766 C 25.65422964 16.04754558 24.83654202 H 24.40901600 17.67477053 23.69595534 H 28.12974585 14.65341526 24.24200368 N 23.52158348 17.19817500 25.43682591 O 23.76977022 15.47060287 27.84723111 C 24.49244424 16.33980601 25.68294921 C 24.55307018 15.50876642 26.91113456 C 25.81084299 14.70001122 26.76528761 C 26.35074342 13.75813688 27.63277713 C 27.54833205 13.13602415 27.26451015 C 28.18581731 13.45270748 26.05579024 C 27.64246765 14.40011132 25.18321752 C 26.45086045 15.01734382 25.55286638 H 21.41394505 18.55273557 25.71288851 H 25.84697899 13.51968046 28.56929183 H 27.99641292 12.39307063 27.92437529 H 29.11799293 12.95088333 25.79658048 C 22.62715892 18.80393340 23.94814477 C 22.78385279 19.47466638 22.72654010 C 21.84483790 20.41721719 22.32246662 C 20.74834161 20.68762591 23.14301769 C 20.58618941 20.02220541 24.36221985 C 21.52309479 19.08027224 24.76780308 H 23.64364504 19.25711088 22.09185799 H 21.96028304 20.94140176 21.37600564 H 19.72542826 20.24529926 24.98979345 NAME = C36H40O10:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C36H40O10/c1-5-13-33-29(9-1)41-25-21-37-17-18-38-23-27-43-31-11-3-7-15-35(31)46-36-16-8-4-12-32(36)44-28-24-40-20-19-39-22-26-42-30-10-2-6-14-34(30)45-33/h1-16H,17-28H2 # SMILES : C1COCCOc2ccccc2Oc2ccccc2OCCOCCOCCOc2c(Oc3c(OCCO1)cccc3)cccc2 # Smarts: Unknown # Reference code: HENBOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.16224642 51.93546199 46.28662055 H 39.77369619 51.19162442 46.04411762 O 40.83472881 50.63955856 50.04353078 O 39.43655044 51.98792564 47.93918746 C 39.42794029 50.77743034 49.99498697 C 38.99150390 50.78385660 48.54710033 H 39.10562569 51.71566958 50.48764627 H 38.93034116 49.93726791 50.51929135 H 37.88839217 50.70385594 48.49238023 H 39.42635695 49.90769661 48.02973209 O 38.89603304 54.37313330 46.44563351 C 39.35668201 55.65741075 46.44989480 C 40.12419453 58.34844934 46.63730961 C 40.92283592 57.43903287 45.95024058 C 40.54100767 56.09649154 45.85268664 C 39.77914778 53.33646338 46.01798535 H 40.42050833 59.39338423 46.71761122 H 41.17255864 55.39533195 45.31079663 H 39.84112297 53.31114992 44.91601323 H 40.78928007 53.50006071 46.42796925 O 37.37145334 56.09229919 47.66354629 O 38.83977051 56.27221191 50.13659944 C 38.54861239 56.58876571 47.13758243 C 38.93157330 57.92143968 47.22763218 C 36.84496664 56.69431692 48.79435779 C 37.55214258 56.72090424 50.01643748 C 36.94413539 57.31134497 51.12790348 C 35.65520574 57.83826307 51.04660346 C 34.95112072 57.77513766 49.84344667 C 35.55065529 57.20562435 48.71992134 C 39.05641329 54.85608757 49.93267683 C 40.54227849 54.60846219 49.88877684 H 38.29815661 58.61784518 47.77592251 H 37.51092214 57.33614112 52.05831529 H 35.19908408 58.28952879 51.92729515 H 33.94071369 58.17615115 49.77281886 H 35.03393277 57.15682600 47.76189610 H 38.59794071 54.51210823 48.99662548 H 38.60582899 54.30403713 50.77490231 H 40.72806008 53.60348616 49.46928452 H 41.01413043 55.35451616 49.22067585 O 44.52964289 49.25570081 53.58959214 O 43.06132574 49.07578809 51.11653898 C 43.35248383 48.75923429 54.11555599 C 42.96952293 47.42656032 54.02550624 C 45.05612960 48.65368308 52.45878065 C 44.34895367 48.62709575 51.23670095 C 44.95696086 48.03665503 50.12523495 C 46.24589051 47.50973692 50.20653498 C 46.94997552 47.57286233 51.40969178 C 46.35044094 48.14237564 52.53321711 C 42.84468296 50.49191243 51.32046158 C 41.35881776 50.73953781 51.36436157 H 43.60293961 46.73015482 53.47721592 H 44.39017412 48.01185887 49.19482313 H 46.70201218 47.05847120 49.32584329 H 47.96038255 47.17184883 51.48031959 H 46.86716345 48.19117399 53.49124234 H 43.30315554 50.83589177 52.25651293 H 43.29526726 51.04396287 50.47823610 H 41.17303617 51.74451384 51.78385389 H 40.88696582 49.99348384 52.03246256 O 43.00506318 50.97486670 54.80750491 C 42.54441422 49.69058925 54.80324362 C 41.77690169 46.99955066 54.61582881 C 40.97826029 47.90896714 55.30289783 C 41.36008855 49.25150846 55.40045177 C 42.12194844 52.01153662 55.23515306 H 41.48058789 45.95461578 54.53552719 H 40.04979972 47.58325109 55.77053508 H 40.72853758 49.95266806 55.94234178 H 42.05997325 52.03685008 56.33712518 H 41.11181616 51.84793929 54.82516916 H 41.85129650 57.76474892 45.48260333 O 41.06636744 54.70844144 51.20960764 O 42.46454581 53.36007437 53.31395096 C 42.47315596 54.57056966 51.25815145 C 42.90959234 54.56414340 52.70603809 H 42.79547056 53.63233042 50.76549215 H 42.97075509 55.41073209 50.73384706 H 44.01270408 54.64414406 52.76075819 H 42.47473930 55.44030339 53.22340633 C 42.66453675 53.32316315 54.71465203 H 43.73884982 53.41253802 54.96651788 H 42.12740005 54.15637558 55.20902080 NAME = C31H40NO2P:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C31H40NO2P/c1-21-15-23-19-32(9)35(25-13-11-10-12-14-25,33-28(23)26(17-21)30(3,4)5)20-24-16-22(2)18-27(29(24)34-35)31(6,7)8/h10-18H,19-20H2,1-9H3 # SMILES : Cc1cc2CN(C)P3(Oc2c(c1)C(C)(C)C)(Oc1c(C3)cc(cc1C(C)(C)C)C)c1ccccc1 # Smarts: Unknown # Reference code: HEQYAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.08017722 25.82009464 23.21143908 C 37.89776798 27.16011223 22.86946146 C 38.92147939 27.85475515 22.22184086 C 39.19433818 26.02136279 18.34217215 H 37.28527315 25.27002025 23.71522541 H 36.95954124 27.66241854 23.10451262 H 38.78483230 28.90095972 21.94816706 H 38.31518505 25.59481772 17.83737171 H 39.00323274 27.08998968 18.51160540 H 39.29754905 25.54057371 19.32034363 P 41.87565414 25.01342641 21.89038989 O 41.46804556 25.02182919 20.14235686 O 42.45974942 25.08684045 23.55919843 N 41.76953441 23.34303891 21.89558224 C 42.08340162 26.01482294 19.45250586 C 41.66971409 26.44435570 18.17432281 C 42.42657414 27.47836615 17.60544115 C 43.51780442 28.09059603 18.23850871 C 43.87239248 27.65306330 19.51900444 C 43.15884595 26.62030970 20.11728242 C 43.35203015 26.06024775 21.48684335 C 42.41089526 22.55402793 22.96243915 C 41.90283852 22.93838620 24.31802440 C 41.40989688 22.05590636 25.27140728 C 41.01024561 22.53743265 26.52232790 C 41.16908859 23.90386413 26.78285888 C 41.66454650 24.83227473 25.85304298 C 41.98237123 24.31152357 24.58054667 C 40.31230842 25.87150743 22.26961819 C 40.12174696 27.21548661 21.91730840 C 40.45542556 25.82694550 17.46788899 C 41.92146015 26.29789192 26.24362845 C 40.98401870 22.56644493 20.93491089 C 40.42188013 21.61758769 27.56071961 C 40.18407849 26.48125189 16.10249737 C 40.70810616 24.32124946 17.22644377 C 43.43125153 26.59525216 26.08403366 C 41.10870892 27.26751755 25.36063680 H 42.15091755 27.84330795 16.61664936 H 44.70300701 28.12305521 20.04986452 H 43.46395353 26.81586569 22.27280824 H 44.22055916 25.38602746 21.57176945 H 43.50663604 22.68639771 22.92335011 H 42.21515371 21.49602597 22.75232116 H 41.34842955 20.98863552 25.04490952 H 39.42136098 24.13281733 23.19631689 H 40.90552306 27.76903034 21.40057519 H 41.60807157 22.12991336 20.13866307 H 40.21276413 23.17993729 20.46536517 H 40.48365384 21.75077772 21.47664195 H 45.10859755 28.76158837 16.92812547 H 39.34223260 21.47130464 27.40074578 H 40.88995918 20.62432511 27.53261601 H 39.30685502 26.00614880 15.64219997 H 41.02714534 26.35782011 15.40838726 H 39.96689996 27.55460615 16.19433267 H 39.83706996 23.86300539 16.73542834 H 40.89355949 23.78868546 18.16478079 H 41.58072438 24.17663581 16.57436552 H 43.64302295 27.63772330 26.36338570 H 43.76174632 26.44214556 25.05040636 H 44.02749598 25.94080806 26.73490748 H 41.23116175 28.29672962 25.72815512 H 40.03836113 27.02397564 25.37977499 H 41.43860698 27.23977034 24.31974411 C 41.54219758 26.57809057 27.70892122 H 40.89295854 24.25751194 27.77483477 H 40.54868914 22.02187803 28.57319569 H 41.77099669 27.62675205 27.94250053 H 42.10750793 25.95317584 28.41403151 H 40.46954781 26.42714514 27.89520731 C 44.29630895 29.17860132 17.54401242 H 43.65501597 29.76927872 16.87636879 H 44.75700480 29.86724372 18.26459116 NAME = C15H21NO3:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H21NO3/c1-5-6-10(17)16-12-11(19-13(16)18)9-7-8-15(12,4)14(9,2)3/h5-6,9,11-12H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,15+/m1/s1 # SMILES : C/C=C/C(=O)N1C(=O)O[C@H]2[C@@H]1[C@]1(C)CC[C@H]2C1(C)C # Smarts: Unknown # Reference code: HERSAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.55602869 43.95001259 42.14406693 O 33.98388428 49.19514340 39.74914389 C 33.02563760 47.84960907 41.90093798 C 31.63400729 47.30656763 41.41257999 C 30.65263319 48.10696826 42.31150080 C 30.86568694 47.49900766 43.73092148 C 31.91746148 46.38641167 43.48336144 C 33.21553662 47.17020339 43.28103978 C 31.36409837 47.41453991 39.92304069 C 31.53136562 45.87375100 42.06247685 C 30.11154599 45.27514073 42.03377884 C 32.43326923 44.78802530 41.44469371 H 32.99515078 48.94500648 41.93887056 H 31.97964220 45.62969718 44.27491602 H 33.40515293 47.86982591 44.10648981 H 30.86522947 49.18369556 42.27406128 H 29.62046367 47.97801538 41.96301913 H 29.93945258 47.08590126 44.14579283 H 31.41458773 48.45639388 39.58466701 H 30.36541939 47.02337519 39.68306685 H 32.09610669 46.84507338 39.33439614 H 29.34018696 45.90499079 42.48786570 H 29.80463919 45.06846132 40.99946138 H 33.43141486 45.11163388 41.14603952 H 31.95478601 44.39017195 40.53908857 H 31.22844271 48.24133742 44.45497850 H 37.26890373 48.01015613 36.45404098 O 34.40393100 46.35541744 43.15356911 O 36.07248454 46.04063292 41.67513996 N 34.24359634 47.45936970 41.19287854 C 35.02696573 46.57249409 41.96225017 C 34.66332106 48.22770026 40.07698436 C 35.87996531 47.78939984 39.36621949 C 36.33157218 48.49539283 38.31661747 C 37.53617506 48.14913618 37.51340162 H 36.38740060 46.89391739 39.71860602 H 35.77343859 49.39174545 38.02938377 H 38.02918348 47.23801358 37.87290755 H 38.26545455 48.97417494 37.53442182 NAME = C35H36O8:GW5000.v0 # Number of atoms: 79 # Common name: Unknown # InChI=1S/C35H36O8/c1-18(2)22-15-14-19(3)26-23(16-22)20(4)27-30(26)29(24(33(37)41-6)17-25(36)40-5)28(21-12-10-9-11-13-21)32(35(39)43-8)31(27)34(38)42-7/h9-18,28-29H,1-8H3/b24-17-/t28-,29-/m0/s1 # SMILES : COC(=O)/C=C(/[C@@H]1c2c(c(c3c2c(C)ccc(c3)C(C)C)C)C(=C([C@H]1c1ccccc1)C(=O)OC)C(=O)OC)\C(=O)OC # Smarts: Unknown # Reference code: HEVZEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 57.14020869 54.18523965 53.93491798 C 59.36301220 54.14896481 59.32969567 C 59.27034325 53.21841569 60.37474968 C 56.31493026 53.56262438 52.93454364 C 60.23676231 53.70911325 58.17800442 H 59.83313048 52.29908185 60.20139373 H 56.99599860 53.29052643 52.12315192 H 55.54750609 54.26132186 52.57752893 H 55.82141054 52.67055341 53.33968536 H 59.70428183 53.72868115 57.21863711 H 60.59793778 52.68773230 58.33777519 C 58.59837625 53.23755078 61.60224084 C 57.78252366 54.20614176 62.18459261 C 57.19167716 53.91047957 63.56086262 C 55.65596756 53.84072189 63.52728753 H 58.74075980 52.33296977 62.20076836 H 57.55798403 52.91220459 63.84876960 H 55.26006997 53.54869229 64.50997014 H 55.30809837 53.10949920 62.78604585 H 55.21144914 54.81294033 63.26963852 O 55.47919012 59.24417513 57.65836996 O 56.97095453 60.67597123 58.61192987 O 57.55031523 60.71218565 55.78436872 O 59.53567523 60.02666905 54.92777446 O 60.25586570 55.26406552 54.22870094 O 58.60196305 56.71358695 53.64542712 C 57.79364302 58.62756213 57.77356822 C 58.67594417 58.81582499 56.74895244 C 59.83804596 57.87317966 56.57044696 C 59.41951068 56.41462626 56.92906833 C 58.77576044 56.38559855 58.27973326 C 58.72967429 55.41690219 59.29350758 C 57.83816152 55.98330929 60.36193142 C 57.38124895 57.25659982 59.92966761 C 57.95077498 57.48976001 58.65966552 C 56.61275771 59.54049696 57.96699312 C 55.90249953 61.62859729 58.78338516 C 58.49657146 59.94272138 55.80818007 C 59.43049520 61.09417748 53.97110528 C 58.55661178 55.80788378 55.82560979 C 59.22401205 55.85476945 54.48350247 C 59.21538758 56.85264403 52.34819231 C 57.36584746 55.22774436 56.05059152 C 56.48716826 54.55831368 55.07066280 C 56.48179097 58.17802940 60.69250743 H 60.11836702 57.88629014 55.51031064 H 60.35248916 55.83740753 56.91322409 H 60.12715397 59.49634746 58.82842180 H 56.95401565 55.24412674 57.05972952 H 55.54393638 61.96380136 57.80245614 H 55.07007471 61.18182593 59.34172283 H 56.34048328 62.46125175 59.34041322 H 60.32821946 61.01943924 53.35086924 H 59.39288443 62.06688553 54.47751345 H 58.52574699 60.97850208 53.36062456 H 60.25867113 57.17745988 52.44704904 H 58.62221680 57.60858035 51.82693816 H 59.18580001 55.89760534 51.80884146 H 55.47443358 58.21632396 60.25191722 H 56.87194134 59.20384175 60.70015905 C 57.46513948 55.43224397 61.58171871 C 57.68724432 54.90263699 64.62600562 H 56.79888989 56.06884403 62.16833674 H 57.31378100 54.62182334 65.62068389 H 58.78416425 54.92736165 64.66562818 H 57.33793821 55.92495587 64.42043092 H 56.36952592 57.87211373 61.73850701 H 61.11963573 54.35719828 58.07925249 C 61.09523657 58.27408672 57.33674485 C 61.07209670 59.08594447 58.47445421 C 62.25280735 59.37971097 59.16029086 C 63.47206759 58.86882508 58.71655163 C 63.50586398 58.06321942 57.57575875 C 62.32673050 57.77175620 56.89262692 H 62.21602497 60.01291562 60.04698970 H 64.39265735 59.10042594 59.25212202 H 64.45423598 57.66577140 57.21345623 H 62.35845712 57.14461015 55.99871636 NAME = C20H20O:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H20O/c1-2-16-15-19(21)13-14-20(16,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16H,2,15H2,1H3/t16-/m1/s1 # SMILES : CC[C@@H]1CC(=O)C=CC1(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HEYTAG10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.31835521 30.68627462 29.59335505 C 23.37551868 30.95723425 28.72200576 H 21.67541832 30.70592724 31.65249550 H 21.37333703 30.30072783 29.21149788 H 23.26253226 30.78330715 27.65182454 H 28.57302974 29.68445292 31.69617675 C 27.98757451 30.59362009 31.84012427 C 27.05552594 30.97148626 30.94684402 C 26.14831022 32.18477492 31.07655004 C 24.76578519 31.69584079 30.58658052 C 23.70006851 31.40804251 31.44748261 C 24.57885308 31.45456405 29.21459671 C 26.66343067 33.32813672 30.17356789 C 28.01937354 33.44484090 29.84099923 C 28.48588465 34.51806009 29.07814302 C 27.60283748 35.49763707 28.62905570 C 26.24697117 35.38993777 28.94537668 C 25.78410973 34.31671959 29.70318980 H 26.90457882 30.36888604 30.04834074 H 25.38746832 31.67378357 28.51636932 H 28.72536039 32.68455336 30.17239915 H 29.54613475 34.58087648 28.83280336 H 27.96423848 36.33434679 28.03157286 H 25.54173289 36.14426545 28.59601342 H 24.72006020 34.24061681 29.92249063 O 29.18881093 31.07397264 33.81783026 C 28.32210127 31.41133485 33.01805901 C 26.13401067 32.63720298 32.58065866 C 27.55985612 32.71644313 33.14385417 C 25.34574114 33.92849024 32.86164622 C 24.95279570 34.09420342 34.33166634 H 25.63889331 31.81658016 33.12653701 H 27.55779710 32.99838501 34.20376234 H 28.13632290 33.49486351 32.61414605 H 23.79419739 31.56512274 32.51992701 H 24.42971765 33.94133426 32.25373762 H 25.93752212 34.79571460 32.53146344 H 24.37424325 35.01555390 34.47926188 H 24.33043525 33.25467864 34.67514761 H 25.82565941 34.14931301 34.99589171 NAME = C26H46:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C26H46/c1-19(23(3,4)5)17-21(25(9,10)11)15-16-22(26(12,13)14)18-20(2)24(6,7)8/h17-18H,1-2,15-16H2,3-14H3/b21-17+,22-18+ # SMILES : C=C(C(C)(C)C)/C=C(/C(C)(C)C)\CC/C(=C\C(=C)C(C)(C)C)/C(C)(C)C # Smarts: Unknown # Reference code: HICDEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.59659734 23.27239692 18.85405071 H 13.17588415 24.58480801 19.13189757 H 14.11793753 24.86075792 20.60470625 H 14.19012205 24.53024353 16.91665927 H 14.74631736 22.70009122 18.45541171 H 16.48994293 22.99985743 18.27497192 H 15.75567941 22.95014808 19.89008382 C 16.82531212 21.65055219 21.82440021 C 16.70852312 22.54429514 22.82062029 C 15.45185360 22.64516483 23.70756098 C 15.76257116 21.98089727 25.07038129 C 14.24277097 21.93348186 23.08083274 C 15.07698659 24.12288676 23.94565737 H 16.01782212 20.97917067 21.53852410 H 16.06671285 24.62978782 21.22463590 H 16.04969021 20.92979616 24.93421415 H 14.87608960 22.01562788 25.72006046 H 16.57850517 22.49043027 25.59994771 H 14.00888119 22.33695937 22.08551632 H 13.35776384 22.07582539 23.71656337 H 14.40276866 20.85132323 22.98301178 H 15.91711197 24.69489759 24.35948882 H 14.23575690 24.19069917 24.64981989 H 14.77241575 24.61442127 23.01208265 C 17.19564485 26.44834649 18.58726079 C 16.50083795 25.57206761 19.34097068 C 16.83900733 25.27582741 20.79541976 C 14.03618591 25.13132710 19.54421749 C 15.04912568 25.11674288 17.27087442 H 17.28444054 28.30336041 20.51995164 H 16.91762470 26.53032413 17.53460398 H 13.81771012 26.20645009 19.48591117 H 14.80863725 26.17827604 17.11988952 H 15.90524702 24.86210791 16.63042375 H 16.82058146 26.19542752 21.39465254 H 18.22185149 23.66057229 20.39550053 C 17.84678851 23.40765310 23.20289164 C 18.54159446 24.28393328 22.44918255 C 18.20342558 24.58017254 20.99473316 C 21.00624693 24.72467293 22.24593542 C 19.99330731 24.73925713 24.51927858 H 17.75799442 21.55263512 21.27020581 H 18.12480907 23.32567437 24.25554828 H 21.22472270 23.64954994 22.30424173 H 20.23379568 23.67772395 24.67026344 H 19.13718597 24.99389215 25.15972924 C 18.21711620 28.20545762 19.96574314 C 18.33390923 27.31170611 18.96953128 C 19.59057948 27.21083488 18.08259189 C 19.27986173 27.87510239 16.71977162 C 20.79966193 27.92251828 18.70932002 C 19.96544655 25.73311294 17.84449564 H 19.02461279 28.87682522 20.25163261 H 18.97572005 25.22621208 20.56551699 H 18.99274272 28.92620357 16.85593861 H 20.16634337 27.84037185 16.07009258 H 18.46392776 27.36556943 16.19020511 H 21.03355172 27.51904087 19.70463647 H 21.68466909 27.78017472 18.07358942 H 20.63966423 29.00467691 18.80714090 H 19.12532112 25.16110222 17.43066413 H 20.80667622 25.66530049 17.14033308 H 20.27001729 25.24157852 18.77807041 C 19.72441624 25.06792906 23.04221700 C 19.44583557 26.58360319 22.93610231 H 21.86654874 25.27119198 22.65825528 H 20.92449528 24.99524212 21.18544666 H 20.85231095 25.32575648 24.87349368 H 20.29611559 27.15590886 23.33474124 H 18.55248999 26.85614265 23.51518111 H 19.28675336 26.90585209 21.90006921 NAME = C26H41NO7Si:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C26H41NO7Si/c1-23(2,3)35(9,10)34-17-14-15-13-16(18(20(28)31-8)19(17)27(15)7)32-22(30)26-12-11-25(6,21(29)33-26)24(26,4)5/h15,17,19H,11-14H2,1-10H3/t15-,17-,19-,25+,26-/m1/s1 # SMILES : COC(=O)C1=C(C[C@H]2N([C@@H]1[C@@H](C2)O[Si](C(C)(C)C)(C)C)C)OC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C # Smarts: Unknown # Reference code: HIHHAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 63.58711088 63.70460952 62.28114607 O 62.54081344 62.73820033 57.62612024 O 64.59204309 63.05516615 55.86886887 O 65.70708142 62.76204171 53.91774136 N 59.68801494 63.74366928 60.95728624 C 61.77028002 64.68751386 59.33553758 H 60.07302381 64.37028705 58.11732678 C 60.96283480 64.08593668 61.58310856 H 61.23287670 63.35882872 62.35559123 C 62.09905858 64.22693721 60.56146929 C 63.49240151 63.89031165 60.93087613 C 64.90126807 63.37058438 62.76167579 H 65.24096025 62.42138732 62.32892725 H 65.62128190 64.15652326 62.50118979 C 59.60023212 62.44479129 60.30682942 H 58.59172817 62.32454661 59.88830755 H 59.74213141 61.65986627 61.06178354 H 60.33646633 62.27430791 59.49795330 C 63.06760186 63.81676260 57.55754737 C 64.14891751 64.23990383 56.59118012 C 65.42490889 64.87751272 57.17546107 H 66.00352012 64.11332978 57.70421042 C 65.20245659 63.50640313 54.71969643 H 62.71122672 63.63142093 54.27317330 H 64.79980887 63.28669152 63.84733870 H 62.37761342 64.04757759 65.13472754 C 59.35663266 63.81289931 66.22309131 H 58.61098616 63.47762045 66.96338780 H 60.31011113 63.33025034 66.48192585 H 59.04351891 63.43658051 65.23965562 O 62.71565119 64.90307680 58.33708819 C 60.37344283 65.04073687 58.94169599 H 60.35972862 66.05987462 58.52249742 C 59.40584827 64.93026973 60.14395271 H 58.36985293 64.90154973 59.77771799 C 59.63113234 66.05849899 61.17153402 H 58.70379392 66.27822482 61.71214210 H 59.98882660 66.98750719 60.70952374 C 60.64540019 65.47377980 62.19758551 H 61.56172323 66.08446213 62.24945691 H 65.18328638 65.66377763 57.89761723 C 66.11698060 65.41061451 55.89474586 C 65.12828676 65.03218539 54.74409410 C 63.72806777 65.21143587 55.42963949 C 65.39249072 65.69211273 53.40818252 H 66.38945630 65.41742038 53.04008034 H 65.34940912 66.78630630 53.49305749 H 64.66819209 65.37215393 52.64832255 C 63.41272669 66.64787607 55.85203512 H 63.29735041 67.27519150 54.95750539 H 64.18390752 67.10200224 56.48305818 H 62.46751649 66.68755585 56.40730662 C 62.55893507 64.66660478 54.59995900 H 62.40566596 65.28679115 53.70685057 H 61.62750580 64.69848998 55.18223863 C 58.08295320 65.95849408 65.92728008 H 57.71811782 65.65425902 64.93694945 H 58.09909918 67.05753403 65.95881884 H 57.34437364 65.62255822 66.67433765 Si 60.71475335 65.90341462 64.90576946 O 60.04686119 65.35161476 63.47461996 C 62.41646452 65.14391311 65.17491088 H 62.83051489 65.44109192 66.14844582 H 63.11588011 65.48016609 64.39771233 C 60.89777728 67.77653851 64.83536743 H 61.56536945 68.07065531 64.01271032 H 61.33319621 68.16956089 65.76453099 H 59.93034156 68.27031146 64.67507617 C 59.46456172 65.35007526 66.23528801 C 59.93809389 65.82413083 67.62218404 H 60.01452440 66.91950742 67.68287802 H 60.91694230 65.40285413 67.89382227 H 59.22232353 65.50579987 68.39834979 H 67.10352294 64.96201650 55.72484994 H 66.25555976 66.49944226 55.92096515 NAME = C30H50N2Si4:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C30H50N2Si4/c1-33(2,3)31(34(4,5)6)29(27-21-15-13-16-22-27)25-19-20-26-30(28-23-17-14-18-24-28)32(35(7,8)9)36(10,11)12/h13-26H,1-12H3/b20-19+,29-25-,30-26- # SMILES : C[Si](N([Si](C)(C)C)/C(=C\C=C\C=C(/N([Si](C)(C)C)[Si](C)(C)C)\c1ccccc1)/c1ccccc1)(C)C # Smarts: Unknown # Reference code: HIJHIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.41164793 32.28420233 31.77613427 C 32.20496167 32.75065774 30.62204628 C 33.58751357 32.49667194 30.54441785 H 34.06761949 31.94029987 31.34725907 H 35.41582523 32.74499931 29.43801798 N 31.87629987 31.13640498 32.48711857 Si 31.64684847 29.56847511 31.68733612 C 33.18446248 28.98304182 30.77156215 H 33.01153522 27.98511938 30.34236596 H 34.05521745 28.91574604 31.43694371 H 33.43703876 29.66570929 29.94971666 C 31.18331133 28.27170987 32.97443923 H 31.00704210 27.31339100 32.46453515 C 30.22966687 29.73606470 30.46488173 H 30.00805746 28.75348877 30.02427528 H 30.47646957 30.42380428 29.64546606 H 29.31878447 30.10497498 30.95498739 C 24.53758770 32.54836950 32.49949879 H 23.97889242 32.41647467 31.56166532 H 25.43049013 31.91210299 32.45249048 H 29.51282985 31.50311924 33.56667887 C 27.37082754 32.78982036 34.59472625 H 27.59911726 31.84315863 35.08935114 C 23.29832964 32.78777807 37.28669783 C 23.90357165 32.07948179 38.32652489 H 23.31302515 31.73205513 39.17396450 C 25.27883455 31.83458628 38.27694645 H 25.76798105 31.30371753 39.09406625 C 26.03545702 32.28469472 37.19942069 H 27.11293018 32.12158528 37.19602586 H 30.25965113 28.54693887 33.50088328 H 31.96769600 28.10329425 33.72365276 Si 32.64649291 31.37569232 34.06647245 H 23.90705414 32.18951486 33.32322835 C 34.21445065 30.32873593 34.14643479 H 34.71580386 30.49824605 35.11038925 H 34.92046464 30.59880268 33.34952217 H 34.01267434 29.25231033 34.06798747 C 31.55326326 30.89471528 35.52609647 H 30.69355518 31.57112519 35.61942592 H 32.13585081 30.96593045 36.45672841 H 31.17568756 29.86750034 35.44786329 H 28.13046422 34.23288077 33.18656936 C 30.27246653 32.94617964 32.15852198 H 30.04417681 33.89284137 31.66389709 C 34.34496444 32.94822193 29.46655041 C 33.73972243 33.65651821 28.42672334 H 34.33026892 34.00394487 27.57928373 C 32.36445952 33.90141372 28.47630178 H 31.87531302 34.43228247 27.65918198 C 31.60783705 33.45130528 29.55382754 H 30.53036389 33.61441472 29.55722237 H 27.38364294 37.18906113 33.25236495 H 25.67559807 37.63270575 33.02959547 Si 24.99680116 34.36030768 32.68677579 H 33.73623993 33.54648514 33.43001989 C 23.42884342 35.40726407 32.60681344 H 22.92749021 35.23775395 31.64285898 H 22.72282944 35.13719732 33.40372606 H 23.63061974 36.48368967 32.68526076 C 26.09003081 34.84128472 31.22715176 H 26.94973889 34.16487481 31.13382231 H 25.50744326 34.77006955 30.29651983 H 26.46760651 35.86849967 31.30538494 C 28.28746009 33.23333094 33.59882150 C 26.23164615 33.45179767 34.97711396 C 25.43833240 32.98534226 36.13120195 C 24.05578050 33.23932806 36.20883039 H 23.57567458 33.79570013 35.40598916 H 22.22746884 32.99100069 37.31523025 N 25.76699420 34.59959502 34.26612967 Si 25.99644560 36.16752489 35.06591211 C 24.45883160 36.75295818 35.98168609 H 24.63175886 37.75088062 36.41088227 H 23.58807662 36.82025396 35.31630453 H 24.20625531 36.07029071 36.80353158 C 26.45998275 37.46429013 33.77880901 H 26.63625197 38.42260901 34.28871308 C 27.41362721 35.99993530 36.28836650 H 27.63523662 36.98251122 36.72897295 H 27.16682451 35.31219572 37.10778217 H 28.32450960 35.63102502 35.79826084 C 33.10570637 33.18763050 34.25374944 H 33.66440166 33.31952534 35.19158292 H 32.21280394 33.82389702 34.30075775 NAME = C9H10NP:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H10NP/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5,10H,1-2H3 # SMILES : Cc1ccc2c(c1)P=C(N2)C # Smarts: Unknown # Reference code: YULHIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.58431975 22.83366455 18.03774291 H 15.88589606 22.15357541 19.03339169 N 19.38930310 25.77406107 15.52079936 H 19.29874967 26.65726678 15.02819930 C 20.54449191 25.03894255 15.51651719 P 20.42781905 23.57184618 16.43773666 C 18.72957697 23.99404809 16.83760058 C 16.16038156 25.05318757 17.19157754 H 15.15720193 25.45729466 17.33557642 C 17.06894740 25.76119448 16.41933826 H 16.78889416 26.71013994 15.95939142 C 18.35163765 25.22536476 16.24699943 C 21.72620810 25.54935983 14.75852961 H 21.50126636 25.66618207 13.68651931 H 22.05879594 26.52899401 15.13688841 H 22.56766493 24.85404912 14.84872428 C 17.77778275 23.30663334 17.61402401 C 16.49769064 23.82031042 17.79902240 C 15.47600504 23.08744424 18.62973081 H 15.13526533 23.69844652 19.47851877 NAME = C24H52N2O10P2:GW5000.v0 # Number of atoms: 90 # Common name: Unknown # InChI=1S/C24H52N2O10P2/c1-21(2)33-37(27,34-22(3)4)25-9-13-29-17-19-31-15-11-26(12-16-32-20-18-30-14-10-25)38(28,35-23(5)6)36-24(7)8/h21-24H,9-20H2,1-8H3 # SMILES : CC(OP(=O)(N1CCOCCOCCN(CCOCCOCC1)P(=O)(OC(C)C)OC(C)C)OC(C)C)C # Smarts: Unknown # Reference code: HIKZUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 133, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.44025069 17.92238827 22.12681893 C 15.47949036 17.95790604 25.26589385 O 14.23297385 17.11444760 27.09401447 C 15.71711633 14.95647131 22.01928811 C 16.58556120 13.71053352 22.07960320 C 14.22393576 14.68043952 22.08810087 C 15.62748003 19.23808889 21.51431820 C 15.11708194 19.13719540 20.08579069 H 14.61489785 17.77960741 24.61361562 H 15.36366559 18.96358197 25.69115223 H 15.94749895 15.52046661 21.10192624 H 16.36197373 13.04820668 21.23212217 H 16.40087623 13.15624315 23.00999142 H 13.97210153 14.15772429 23.02111819 H 13.91182778 14.05021280 21.24408755 H 13.65826630 15.61913075 22.04889055 H 16.70881302 19.44837400 21.49806668 H 14.05153203 18.86880422 20.07466135 H 15.67623604 18.37325872 19.53167036 H 13.83013290 20.04881924 22.41542058 C 14.25600856 16.71613327 28.45217254 C 13.05131233 17.30668994 29.15289501 O 13.18176750 18.71702729 29.14739193 C 12.09855425 19.40405753 29.75704111 H 14.23410233 15.61265888 28.55288486 H 12.12216539 17.00412454 28.63311117 H 13.00580648 16.91451892 30.18862176 H 11.13389169 19.05971458 29.33415326 H 12.07654734 19.20990090 30.84686205 C 14.90191911 20.28277591 22.35237362 H 15.00037280 22.30957044 25.53053494 H 15.23662975 20.09767043 19.56646294 H 15.30999158 20.33118575 23.36922660 H 15.00900337 21.27531415 21.89252995 P 13.50198160 22.13538177 31.54206869 O 12.19391699 22.03625006 32.23032615 N 13.47975698 21.49054519 30.01757573 C 14.71735842 22.45806802 28.07137895 C 12.24898665 20.89668646 29.49043159 H 14.62564982 23.48457069 28.46976099 H 13.86789050 22.28368158 27.38490464 H 12.21219621 21.07088336 28.40455888 H 11.39049822 21.41111183 29.94036068 H 12.53168313 25.40945141 32.43451267 P 16.67686132 17.25661822 22.93085438 O 17.98492592 17.35574994 22.24259693 N 16.69908593 17.90145481 24.45534734 C 15.46148449 16.93393198 26.40154412 C 17.92985627 18.49531354 24.98249149 H 15.55319310 15.90742931 26.00316209 H 16.31095241 17.10831842 27.08801843 H 17.96664670 18.32111664 26.06836419 H 18.78834470 17.98088817 24.53256239 H 17.64715979 13.98254859 22.03841041 C 15.27692381 19.10922409 32.12054946 H 15.17847012 17.08242956 28.94238813 H 14.94221316 19.29432957 34.90646014 H 14.86885134 19.06081425 31.10369648 H 15.16983954 18.11668585 32.58039313 C 15.92283435 22.67586673 26.02075054 C 17.12753058 22.08531006 25.32002806 O 16.99707542 20.67497271 25.32553115 C 18.08028866 19.98794247 24.71588196 H 15.94474058 23.77934112 25.92003822 H 18.05667753 22.38787546 25.83981191 H 17.17303643 22.47748108 24.28430131 H 19.04495123 20.33228542 25.13876982 H 18.10229558 20.18209910 23.62606103 O 14.11028111 23.59671685 31.30119078 O 14.73859222 21.46961173 32.34610415 C 14.69935255 21.43409395 29.20702923 O 15.94586906 22.27755240 27.37890860 C 14.46172658 24.43552869 32.45363496 C 13.59328172 25.68146648 32.39331987 C 15.95490715 24.71156048 32.38482220 C 14.55136289 20.15391111 32.95860487 C 15.06176097 20.25480460 34.38713239 H 15.56394506 21.61239259 29.85930746 H 14.81517733 20.42841803 28.78177084 H 14.23134396 23.87153339 33.37099683 H 13.81686919 26.34379332 33.24080090 H 13.77796669 26.23575685 31.46293165 H 16.20674138 25.23427571 31.45180488 H 16.26701514 25.34178720 33.22883553 H 16.52057661 23.77286925 32.42403252 H 13.47002989 19.94362600 32.97485640 H 16.12731089 20.52319578 34.39826173 H 14.50260687 21.01874128 34.94125272 H 16.34871002 19.34318076 32.05750249 NAME = C33H40O13:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C33H40O13/c1-15-23-25(39)31(7)20(12-21(37)40-9)30(5,6)28(44-18(4)36)24(42-16(2)34)29(31)46-33(15)13-22(38)45-26(19-10-11-41-14-19)32(33,8)27(23)43-17(3)35/h10-11,14,20,23-24,26-29H,1,12-13H2,2-9H3/t20-,23-,24-,26-,27-,28+,29-,31-,32+,33-/m0/s1 # SMILES : COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@@H]([C@H]2[C@]1(C)C(=O)[C@H]1[C@@H]([C@@]3([C@@](O2)(C1=C)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: HIVQIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.65245945 20.95566524 24.64532520 H 21.01175339 19.44309947 21.25151928 H 20.38289533 19.81322181 22.86641750 C 19.87207965 22.35450638 22.19104384 H 19.75941628 22.04073234 21.14508105 H 19.48903174 21.54398946 22.81895044 C 20.89841583 21.65746954 26.97920189 H 20.73941649 21.64763864 29.11142752 H 20.59578084 23.34072120 24.47764241 H 19.21127473 23.21748944 22.34723780 H 20.88604539 24.88990091 22.47313033 O 23.95126537 21.24394331 24.30978283 O 21.95090340 21.62887722 26.09929640 O 23.51389056 18.96708278 20.89956436 O 27.14578775 20.63065191 21.77622759 O 26.03694189 20.91315807 19.81013117 C 22.70759419 20.58274029 24.09333231 H 22.68439601 19.61420207 24.61677471 C 21.62280988 21.46560236 24.70519756 C 22.43745848 21.80997021 21.92300376 H 23.37373570 22.29036148 22.24008753 C 22.48015576 21.80889154 20.38838690 H 22.69244296 20.80749113 19.98797249 H 21.52290341 22.09641381 19.93243034 C 25.08948451 19.47924975 22.58787759 H 25.60081307 18.70155954 22.00951143 C 23.69201715 19.57841914 21.93840845 C 22.49706072 20.36933607 22.56958401 C 25.03092768 19.14011893 24.06166092 C 25.92504301 20.80751550 22.52038516 H 25.35626887 21.60780267 22.03609545 C 26.27863323 21.15927322 23.99711255 C 25.09994243 20.47474220 24.74176218 C 25.22718408 20.62276266 26.23971925 H 24.30619206 20.32621763 26.75467892 H 26.04408992 20.00432516 26.64077944 C 27.63981780 20.59541178 24.42214314 H 27.87998614 20.88092944 25.45335637 H 28.43059058 20.98898855 23.77751104 H 27.65933796 19.50068497 24.35500755 C 21.26420984 19.47599261 22.31622810 H 21.47577116 18.44568207 22.63061841 C 24.97479442 17.92550244 24.61092340 H 24.95109165 17.78869184 25.69213256 H 24.95417790 17.02488865 23.99705787 C 27.07407840 20.77715731 20.42172450 C 28.45630408 20.77061043 19.82775389 H 28.39324984 20.62644282 18.74610111 H 29.07897649 19.99263202 20.28409151 H 28.93254013 21.73892189 20.03875968 O 25.29798826 22.47869781 27.76003317 C 25.52550177 22.06240898 26.64599143 C 21.37603363 22.08453800 28.33646434 H 22.43049257 21.83472553 28.49615128 O 26.15407608 22.89082679 25.76005627 O 29.09616589 24.72242676 23.41303424 O 22.62824653 23.66350118 24.37667925 O 21.42686112 24.78270695 25.95910738 O 23.50359950 22.72463318 18.47565323 O 24.37142803 23.35308345 20.46822074 C 21.47815196 22.84482295 24.04907852 C 21.32915875 22.76016161 22.50902435 C 23.55568865 22.71787638 19.82466403 C 26.15647858 22.66576129 24.31085624 H 25.17894818 23.00521378 23.94505970 C 27.22303081 23.52156254 23.71644200 C 28.36624104 23.98540333 24.30301233 H 28.76941451 23.90855471 25.30415336 C 27.24414418 24.00812648 22.36310434 H 26.48332203 23.86096073 21.60165301 C 28.39874048 24.72015435 22.23663029 H 28.84608576 25.27977382 21.42463880 C 21.53074245 24.17985069 21.93661917 H 22.56737016 24.51853203 22.02505461 H 21.24350888 24.21985843 20.87750537 C 22.46731992 24.59646888 25.36114497 C 23.75382751 25.33455408 25.60455726 H 24.33552458 24.79171533 26.36296950 H 23.52980268 26.33268241 25.99226927 H 24.36464058 25.39945059 24.69791965 C 24.55453331 23.46523720 17.82193102 H 25.52735228 23.01712891 18.05779741 H 24.54572959 24.51493190 18.14037507 H 24.34259352 23.38577287 16.75226457 H 21.28367562 23.17965770 28.38392775 NAME = C27H39BrO4:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C27H39BrO4/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-20,22,24H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,22+,24+,25-,26+,27+/m1/s1 # SMILES : C[C@H]1CO[C@]2(C(=O)C1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)Br)C # Smarts: Unknown # Reference code: HIXSIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.40938810 22.14814552 33.62220116 H 39.66067288 22.00056482 33.79966942 C 40.49249796 20.68385165 32.31379132 H 39.58791754 20.05937528 32.27572379 H 40.39807442 21.41631062 31.50093552 H 41.11921931 18.09794166 33.27690166 C 41.52786915 20.44892703 37.36236651 H 40.64196946 19.85932244 37.64819390 C 41.16939281 21.33695189 36.14221043 C 40.80947327 20.49023385 34.87993223 C 40.12145136 22.41222825 36.50019472 H 39.13943962 21.94289615 36.66054852 H 39.99208495 23.09456603 35.64934047 H 41.39545673 23.84312925 37.51640968 C 39.56074243 19.61985089 35.12095343 H 39.70201750 18.90203748 35.93863934 H 39.29401110 19.03459331 34.23357076 H 38.69243190 20.24412945 35.36800081 C 40.49842842 23.24051006 37.73936922 H 39.69156740 23.95440488 37.96806451 C 40.79504231 22.34616136 38.94847080 H 41.66506074 19.97720360 40.23332692 C 41.50995322 23.06535552 40.12892722 C 39.50849134 21.63076417 39.40905446 H 38.70575500 22.35796404 39.58924845 H 39.64806375 21.06512578 40.33783014 H 39.13529778 20.93048125 38.65251191 C 40.66867407 23.68142135 41.26716317 H 39.61167778 23.41788810 41.13797290 C 40.75961173 25.20080199 41.38045531 H 40.37617133 25.66571129 40.46183507 H 40.15699739 25.57309709 42.21908758 C 41.12031426 22.89758920 42.51658869 C 39.98200736 22.51646874 43.49629561 C 40.45541108 21.88172586 44.78280764 H 40.84207664 20.87880440 44.52925655 H 39.59795838 21.75918978 45.45713223 O 41.66418751 21.66844240 42.05237906 O 38.81336793 22.74783025 43.24810719 Br 41.54829540 18.83440752 30.36557287 C 41.71540097 19.80813437 32.09312646 H 42.60973398 20.42626829 31.93533152 C 41.94056688 18.82574116 33.22948906 H 42.85446242 18.24126513 33.06449943 C 42.05601417 19.59700098 34.54903989 H 42.90599294 20.30177483 34.46598049 C 42.38075636 18.69860901 35.73368244 C 42.64958101 19.44676164 37.02266483 H 43.59699454 20.00210994 36.89802488 H 42.09755848 21.88268874 35.87753595 O 42.40159746 17.48163166 35.66055390 H 42.79442552 18.71409805 37.82570865 C 41.90996237 21.34871978 38.53631268 H 42.75091383 21.97568904 38.17609149 C 42.37040139 20.73801107 39.86970479 H 43.36064635 20.27004807 39.81456772 C 42.35036593 21.95300388 40.81056183 H 43.36803203 22.30042019 41.04969505 H 42.18042145 23.82811040 39.70419226 H 41.79293228 25.53639558 41.53189212 C 41.59339619 22.70254281 45.42674411 H 41.17022423 23.66796409 45.75223301 C 42.64878604 23.00319416 44.36435158 H 43.41450767 23.68845648 44.75102308 H 43.14754076 22.07174042 44.04306930 C 42.19586729 21.99241504 46.63906868 H 42.97680539 22.60325129 47.11311332 H 42.64686942 21.03094324 46.35220296 H 41.42801504 21.78675358 47.39685543 O 42.08922246 23.67450099 43.22655604 NAME = C26H39NO4:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C26H39NO4/c1-25(2)11-7-12-26(3)17-14-18-16(10-13-31-18)19(20(17)21(28)22(29)23(25)26)24(30)27-15-8-5-4-6-9-15/h10,13,15,17,19-23,28-29H,4-9,11-12,14H2,1-3H3,(H,27,30)/t17-,19+,20+,21+,22-,23-,26+/m0/s1 # SMILES : O[C@@H]1[C@H]2[C@H](C(=O)NC3CCCCC3)c3ccoc3C[C@@H]2[C@@]2([C@@H]([C@H]1O)C(C)(C)CCC2)C # Smarts: Unknown # Reference code: HOFFAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.36957059 54.57290225 58.53892507 H 29.33943128 53.08371621 58.79029440 O 36.80996659 53.76332263 58.94719884 H 37.15085181 53.16351484 58.26851670 C 39.22572084 54.57991145 56.60314911 H 40.13014854 53.97945130 56.43014372 H 39.14600734 55.29212666 55.77422202 H 38.36601413 53.89880743 56.52025376 C 37.16622295 57.29136562 56.34510148 H 36.23430580 56.73203048 56.20997089 H 37.91627387 56.83110886 55.69503256 H 36.99132600 58.30253896 55.95533744 C 38.89311584 58.25780344 57.88220800 H 38.68694339 59.21538752 57.38388916 H 39.10557650 58.49378007 58.94013615 C 40.13215300 57.61524643 57.26699701 H 39.98764329 57.45155807 56.18765580 H 40.98668964 58.30305455 57.35118984 C 40.45331490 56.30880636 57.97820349 H 40.70648429 56.54165938 59.02699380 H 41.35107930 55.83746989 57.54758894 C 39.31072442 55.26190151 57.98330466 C 37.97316552 55.95319688 58.44506514 H 38.13986194 56.16071509 59.51850892 C 36.69924355 55.08715979 58.37076709 H 36.36677193 54.97919118 57.32636046 C 35.57168696 55.73071280 59.17812197 H 35.92865513 55.76393575 60.23087673 C 35.23206234 57.15406380 58.74648880 H 34.79976406 57.12128043 57.73366167 C 36.52127582 58.00941824 58.71272993 H 36.93522013 58.03158851 59.73776205 C 37.63623309 57.36207721 57.81541350 C 36.21746464 59.48016563 58.34330715 H 37.09314356 60.11559268 58.53304029 H 35.98202291 59.57636775 57.27034500 C 35.07751878 59.94488750 59.16052609 C 34.13251265 59.18766703 59.77920642 C 34.09841790 57.69513742 59.66311858 H 34.21037407 57.25141980 60.66867292 C 33.25681123 60.10490567 60.45230122 H 32.37499233 59.86781909 61.03781012 C 33.74475250 61.35012924 60.19084635 H 33.43573998 62.34898693 60.47195001 C 32.72666843 57.28054329 59.08696589 C 39.75436698 54.19792826 59.01478888 H 40.79822952 53.91253918 58.81607740 H 39.70383384 54.59544479 60.03775234 C 30.55174271 56.24478308 59.63686908 H 30.27886013 56.76769049 58.70737078 C 30.63415071 54.73845559 59.33804380 H 31.01820645 54.21958235 60.23426661 C 29.26247473 54.16783542 58.96052710 H 28.93903697 54.60804084 58.00201815 C 28.21115995 54.46721888 60.03571803 H 27.22548138 54.09229296 59.72222374 H 28.47100738 53.92238472 60.95986116 C 28.13280249 55.96825867 60.33972876 H 27.41200855 56.15949045 61.14840203 H 27.74900356 56.49878433 59.45192626 C 29.50358774 56.54602330 60.71368335 H 29.44048442 57.63316496 60.86834353 H 29.83438189 56.10784118 61.67308663 O 34.86566271 61.27703031 59.40044898 O 34.39265284 54.92802668 59.10931864 H 34.70769575 54.01584124 59.24102493 O 32.44003805 57.45277851 57.90593721 N 31.84917869 56.79275292 60.01220004 H 32.24044964 56.49956596 60.90152935 NAME = C32H34NO2P:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C32H34NO2P/c1-25-16-14-15-23-29(25)33-32(26-17-8-5-9-18-26,30(34)35-31(2,3)4)24-36(27-19-10-6-11-20-27)28-21-12-7-13-22-28/h5-23,33H,24H2,1-4H3/t32-/m0/s1 # SMILES : Cc1ccccc1N[C@](C(=O)OC(C)(C)C)(c1ccccc1)CP(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HUHSEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 30.83681118 44.67282795 50.08529170 O 34.01203818 45.82824977 49.36096688 C 33.15036590 46.75416233 49.79193997 C 35.24123419 45.48358688 50.12793186 C 34.85092530 44.92084155 51.49454357 H 34.11517051 44.11377705 51.38313508 H 35.74344564 44.50805730 51.98380960 H 34.42352533 45.69299813 52.14171283 C 35.87246673 44.40554627 49.24825575 H 36.07354108 44.79505539 48.24226682 H 35.20897799 43.53573108 49.15871774 C 31.97870420 46.90501015 48.77231457 C 31.37806290 45.50426783 48.49659078 H 30.55353593 45.57865096 47.77614978 H 32.13670068 44.84706194 48.06117403 C 33.03393620 46.82486069 46.41315957 H 32.91498175 45.74328366 46.39234131 C 30.75541197 42.93277763 49.48602650 C 31.95924921 42.32037245 49.09302996 H 32.88667641 42.89699723 49.09900771 C 31.98956801 40.98394595 48.70175046 H 32.93263718 40.53186884 48.39281146 C 30.81766391 40.22267964 48.71537279 H 30.83994679 39.17539733 48.41461471 C 29.62160781 40.81298293 49.12318806 H 28.70201763 40.22721345 49.14149228 C 29.58832116 42.15623638 49.50482135 H 28.64454011 42.60370772 49.81502349 C 29.06927363 45.14262143 50.25727459 C 28.16861234 45.27414851 49.18929082 H 28.49128211 45.06611349 48.16976397 C 26.85644136 45.68355710 49.41414466 H 26.17842543 45.81016702 48.57092211 C 26.41985900 45.95486666 50.71245872 H 25.39590050 46.28642178 50.88468686 C 27.29917746 45.81137960 51.78519999 H 26.96475022 46.02292777 52.80100944 C 28.61732523 45.41253447 51.55607068 H 29.31410724 45.31941450 52.39072665 C 33.62213674 47.46042362 45.31854165 C 33.79757814 48.84414169 45.31762956 H 34.25458364 49.33980505 44.46130554 H 27.83830032 48.30181844 46.17744707 O 33.24412762 47.42487846 50.80185668 N 31.02900031 47.77173037 49.43800342 H 31.30469639 48.02008191 50.38299402 H 35.70797351 47.48821458 50.85548122 C 32.60204354 47.56458589 47.52054049 C 33.37842543 49.58798084 46.42189532 H 33.50661281 50.67044007 46.43349813 C 32.78585615 48.95333804 47.51167811 H 32.44384666 49.53746522 48.36511396 C 29.79965275 48.19387282 48.97155545 C 29.39224394 48.03201956 47.63344420 H 30.07444102 47.59863951 46.90546345 C 28.12640809 48.44214809 47.21973289 C 27.24253289 49.03107068 48.12082361 H 26.25110617 49.35068623 47.80241355 C 27.65508559 49.21644430 49.44283763 H 26.97501878 49.67978458 50.16010101 C 28.91231158 48.81671257 49.89072149 C 29.32704040 49.02365840 51.31968874 H 28.50960663 49.46600715 51.90088365 H 29.60355377 48.07468907 51.80518799 H 30.19581504 49.69735385 51.40662555 C 36.14728238 46.71136445 50.22191729 H 37.11362055 46.41623582 50.65238875 H 36.33199064 47.12912415 49.22358375 H 36.82010257 44.06948009 49.68777747 NAME = C13H8FNO2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H8FNO2/c14-12-7-9(8-15)1-6-13(12)17-11-4-2-10(16)3-5-11/h1-7,16H # SMILES : N#Cc1ccc(c(c1)F)Oc1ccc(cc1)O # Smarts: Unknown # Reference code: YUQMON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.74675505 33.32363400 39.60577812 F 35.47984019 31.33151696 37.87074508 C 32.94744209 33.57178082 36.52452657 C 32.00010698 33.62259909 35.46052913 C 35.90931898 34.36174472 40.53154227 C 33.06390515 34.64260772 37.42419338 C 34.68489062 32.40958701 37.71498950 C 34.81338093 33.47550594 38.62562878 C 33.77363616 32.44204292 36.67870623 H 33.70646495 31.59647296 35.99728629 C 33.98751887 34.59346527 38.46337858 C 35.20180400 34.32557498 41.72919278 H 34.49019311 33.52154302 41.91127446 H 32.42529847 35.51555831 37.30494912 H 34.07490836 35.42562178 39.15904370 O 36.60049923 37.34021254 43.33421930 H 36.05457312 37.20525226 44.12501971 C 36.34313142 36.33990709 42.43628723 C 35.41894051 35.31817629 42.68439617 H 34.86996596 35.29262480 43.62761016 C 36.83556862 35.37197572 40.27741242 H 37.38461786 35.37333089 39.33676989 C 37.05277089 36.36354548 41.22969120 H 37.77422149 37.15999257 41.05467087 NAME = C10H9Cl3O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H9Cl3O3/c11-6-4-7(14)9(5-16-9)10(12,13)8(6)2-1-3-15-8/h4H,1-3,5H2/t8-,9-/m1/s1 # SMILES : ClC1=CC(=O)[C@@]2(C([C@]31CCCO3)(Cl)Cl)CO2 # Smarts: Unknown # Reference code: BEXSUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.77734730 19.83482791 22.65325981 Cl 27.13297235 23.53454701 21.05305469 C 26.53250536 21.15115328 22.05699421 C 27.52996263 21.95729954 21.65275932 H 25.49115650 21.46137527 21.98860318 Cl 30.89411143 19.65125120 22.19088141 Cl 28.78074841 19.37671596 20.20266929 O 28.47965255 18.10147764 23.22140271 C 29.18516068 20.07331739 21.83194219 C 28.23873799 19.44529844 22.84455354 C 28.64999424 19.10862888 24.22490645 H 29.67896091 19.30794990 24.52890003 H 27.87950260 19.12309917 25.00020034 O 29.42333514 22.17840130 23.04129015 C 30.60129906 22.99968405 22.87694034 C 30.57247840 23.47155102 21.42794549 C 29.91811057 22.28914628 20.69884374 C 29.01968305 21.63405995 21.77446323 H 31.49746192 22.39706098 23.09529810 H 30.52612434 23.80988195 23.61232302 H 29.96122565 24.37727516 21.33027213 H 31.57510509 23.69024103 21.04103057 H 30.67220436 21.56457300 20.37265698 H 29.34367502 22.59305985 19.81928212 NAME = C24H35N3O9:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C24H35N3O9/c1-13(2)26(14(3)4)23(29)35-21-20(33-21)15(5)19(18-12-32-24(6,7)36-18)34-22(28)25-16-9-8-10-17(11-16)27(30)31/h8-11,13-15,18-21H,12H2,1-7H3,(H,25,28)/t15-,18-,19+,20-,21+/m1/s1 # SMILES : O=C(Nc1cccc(c1)N(=O)=O)O[C@@H]([C@H]([C@H]1O[C@H]1OC(=O)N(C(C)C)C(C)C)C)[C@H]1COC(O1)(C)C # Smarts: Unknown # Reference code: HURHOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 81.36690595 72.14940988 75.82298816 O 82.75274418 73.20520078 74.67438694 C 83.29499652 72.50397256 76.94960907 H 83.09501175 71.74139816 77.70793607 C 84.75974169 72.82419889 76.72206766 C 85.72994710 73.07350739 79.14994826 O 84.65953920 72.28428089 79.67094984 C 85.55125258 71.53291334 76.48905465 H 85.45462300 70.83580253 77.33250235 H 85.18316005 71.02091708 75.59015846 C 84.58434177 73.01924315 72.37663922 H 84.68461777 72.58058856 73.37524213 H 85.59108850 73.23840501 71.99522510 H 84.12630618 72.27129124 71.71664392 H 81.51375650 72.53455559 70.52255554 C 84.04613040 72.99094662 80.78781131 C 84.28826026 72.17289157 82.05624636 H 85.36281960 72.06233661 82.24785871 H 83.85586612 71.17050505 81.94736132 H 83.82394757 72.66601099 82.91931421 C 82.57290595 73.23440066 80.50510518 H 82.04407280 72.27827677 80.40570294 O 82.36700289 73.62653268 76.99498900 H 84.80876662 73.43166820 75.80724380 C 85.32755629 73.73997068 77.82662936 H 84.60870748 74.54995612 78.01003286 H 86.34441465 75.05964092 79.91595715 H 82.44939563 73.80567341 79.57892516 O 85.09044600 79.28065831 73.43895104 C 81.76237439 73.54183129 73.75455556 O 80.57560923 73.35290223 73.97066425 N 82.30633691 74.07156457 72.62343391 C 83.75170346 74.30813836 72.39536702 H 83.78435791 74.70559294 71.37125349 C 84.33541282 75.39425278 73.30499963 H 83.79320997 76.34109649 73.19201739 H 85.38526148 75.57716367 73.03607986 H 84.29743160 75.11281761 74.36193191 C 81.36154564 74.44912787 71.54968928 H 80.37682945 74.19974328 71.96251898 C 81.57808750 73.60501548 70.28920947 H 82.55371440 73.79782907 69.81954697 H 80.80598721 73.83918464 69.54432227 C 81.39290793 75.95446005 71.26799106 H 81.21032876 76.52640978 72.18613620 H 80.61022422 76.21372364 70.54274431 H 82.35247783 76.28320597 70.84345261 O 85.39005205 76.14234638 76.53605065 C 85.99387125 74.08325983 80.27045926 O 84.70488644 74.25968364 80.84924026 H 82.12016481 73.79605199 81.33174836 H 86.59777785 72.41700741 78.98305479 H 86.61786524 71.74462686 76.33821857 O 86.56635216 74.33597116 77.32988392 N 87.63933823 75.82966861 76.08171177 H 88.39568686 75.18953060 76.29729034 C 87.92349824 76.86888819 75.18943623 C 86.93455728 77.70611801 74.65494124 H 85.89295207 77.60095347 74.93790121 C 87.32087667 78.68062093 73.74203766 C 88.63884258 78.87873148 73.34093382 H 88.87788860 79.66140914 72.62644415 C 89.61050994 78.04084043 73.88527204 H 90.65360524 78.16086370 73.59593615 C 89.26204919 77.04812253 74.79634594 H 90.03530847 76.39983054 75.21192831 N 86.25979215 79.53893270 73.15273262 O 86.61896079 80.45142693 72.40567410 C 86.41846620 75.50592308 76.63807139 H 86.71995530 73.68454964 81.00124677 NAME = C38H40Cl2N2O6:GW5000.v0 # Number of atoms: 88 # Common name: Unknown # InChI=1S/C38H40Cl2N2O6/c1-45-29-15-5-23(21-31(29)47-3)17-19-41-37(43)35-33(25-7-11-27(39)12-8-25)36(34(35)26-9-13-28(40)14-10-26)38(44)42-20-18-24-6-16-30(46-2)32(22-24)48-4/h5-16,21-22,33-36H,17-20H2,1-4H3,(H,41,43)(H,42,44)/t33-,34-,35-,36- # SMILES : COc1cc(CCNC(=O)[C@@H]2[C@H](c3ccc(cc3)Cl)[C@H]([C@H]2c2ccc(cc2)Cl)C(=O)NCCc2ccc(c(c2)OC)OC)ccc1OC # Smarts: Unknown # Reference code: HUTBAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 81.06842930 67.67232790 66.94401987 Cl 78.51115914 72.53703414 72.39707951 O 78.97242745 67.66817955 67.94640352 O 72.86959540 68.95040119 73.41354156 C 79.10480509 71.94998737 70.86763988 C 78.71817129 68.61689134 67.20295653 C 76.43068145 68.94087968 68.09244239 C 73.55775562 69.27243326 72.27980266 C 72.98282673 69.59432773 71.05189253 C 73.78527587 69.91568562 69.94899161 C 71.45030769 68.93930527 73.33575857 H 75.53687898 68.53005638 67.59830095 H 76.81688878 68.16773106 68.76758845 H 71.90038240 69.60276886 70.94283777 H 73.30903949 70.16941020 69.00092281 H 71.10060714 68.66000496 74.33466546 H 71.04982843 69.93248126 73.07452308 H 71.08909586 68.19882736 72.60348113 C 81.52719443 68.84167426 63.75616335 C 81.99550073 68.37564213 62.52929581 C 79.77924527 69.30204412 66.35513648 H 81.13464639 69.85642962 63.81093865 H 81.94621048 69.00559334 61.64254267 H 79.35644095 69.60180814 65.38656992 O 75.45927127 68.96022807 73.63514618 N 77.48300796 69.19068341 67.11832324 C 79.03657627 72.76857540 69.74138726 C 79.51074419 72.28387765 68.52304946 C 80.05244367 70.99641481 68.40131369 C 76.06730046 70.21383285 68.87962008 C 75.17269889 69.92056978 70.05638297 C 75.75292372 69.59614969 71.29479366 C 74.97197767 69.27583353 72.40177509 C 76.87414632 68.95213475 73.79478502 H 77.39106062 70.00553593 66.52082455 H 78.61945302 73.77080035 69.81973617 H 79.46498549 72.92731277 67.64319192 H 76.99887882 70.67885716 69.22848505 H 75.58118879 70.93765122 68.20605281 H 76.83793043 69.60746426 71.38155067 H 77.34990753 68.20441195 73.13914524 H 77.31057067 69.94317217 73.59351373 H 77.05157622 68.68143473 74.84036497 O 86.17902615 70.07998121 59.67821276 N 84.15480803 69.84800458 66.19480657 C 82.60073201 66.27184424 63.56947170 C 82.12666951 66.75608858 64.78802287 C 81.58511063 68.04356022 64.91031088 C 85.57043841 68.82506743 64.43330100 C 86.46520064 69.11858983 63.25673010 C 85.88512071 69.44340903 62.01835670 C 86.66618742 69.76399927 60.91154111 C 84.76416732 70.08814334 59.51842020 H 84.24621646 69.03285421 66.79198429 H 83.01776239 65.26961791 63.49066379 H 82.17246070 66.11228487 65.66760768 H 84.63868843 68.36061850 64.08413196 H 86.05620053 68.10069772 65.10652805 H 84.80011892 69.43220619 61.93150890 H 84.28831958 70.83555836 60.17434488 H 84.32772281 69.09701409 59.71918945 H 84.58685827 70.35932321 58.47294680 C 80.11049531 70.19881823 69.55580749 C 79.64205860 70.66528672 70.78244630 C 81.85825214 69.73715427 66.95709072 H 80.50319571 69.18410269 69.50143843 H 79.69120199 70.03559906 71.66939331 H 82.28053769 69.43714798 67.92580529 Cl 83.12556765 66.50410147 60.91377902 O 82.66621633 71.37133507 65.36673851 O 88.76870655 70.08954732 59.90007861 C 82.53251856 67.09088196 62.44354505 C 82.91986636 70.42225489 66.10991428 C 85.20752860 70.09777755 65.22110868 C 88.08039627 69.76726869 61.03365490 C 88.65518154 69.44499698 62.26153575 C 87.85261392 69.12336141 63.36426657 C 90.18799613 70.09993252 59.97787107 H 86.10141575 70.50785606 65.71571103 H 84.82190110 70.87149014 64.54628020 H 89.73761533 69.43645322 62.37068535 H 88.32875820 68.86933203 64.31229898 H 90.53784336 70.37926942 58.97902614 H 90.58797200 69.10650122 60.23890718 H 90.54958395 70.84007516 60.71030233 C 80.52451835 70.51574830 67.05944878 H 80.56932060 71.36675774 66.36748697 NAME = C10H9N3OS:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H9N3OS/c11-10(15)13-9(14)6-8(12-13)7-4-2-1-3-5-7/h1-6,12H,(H2,11,15) # SMILES : NC(=S)n1[nH]c(cc1=O)c1ccccc1 # Smarts: Unknown # Reference code: BEYKAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 17.51812189 14.87214079 17.92948486 H 17.35930577 15.13487701 20.33893514 C 17.80539001 15.49901268 23.13779150 C 17.14753864 16.32077453 25.32456334 C 16.07307669 15.42831047 25.34461807 H 15.40066526 15.40119063 26.20161339 C 15.86492553 14.56985948 24.26343638 H 15.03414259 13.86495572 24.27680861 C 16.72464568 14.60076070 23.16813452 H 16.57505493 13.90348319 22.34362749 C 19.05499558 15.19831172 18.49739713 C 20.03133637 15.94676936 21.90714653 C 20.46738551 15.81929923 20.54667971 N 20.15716160 15.38825743 17.75369506 N 19.30617775 15.31151941 19.86275406 O 21.54261661 16.03555894 19.97342180 H 21.02456087 15.66640870 18.23694838 H 20.05062918 15.40797590 16.74886539 C 18.71049095 15.54817257 21.99066169 C 18.00697879 16.35896751 24.23028039 H 18.82919398 17.07345787 24.20775167 H 17.31210846 16.99657840 26.16334292 H 20.67432801 16.25304843 22.72207176 NAME = C33H31NO4S:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C33H31NO4S/c1-23-18-20-26(21-19-23)39(36)28-17-11-10-16-27(28)29(35)33(30-34-31(2,3)22-37-30)32(38-33,24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-21,29,35H,22H2,1-3H3/t29-,33+,39-/m0/s1 # SMILES : Cc1ccc(cc1)[S@](=O)c1ccccc1[C@@H]([C@@]1(OC1(c1ccccc1)c1ccccc1)C1=NC(CO1)(C)C)O # Smarts: Unknown # Reference code: HUYCIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.53530098 39.52748319 41.21890190 C 51.53488609 39.86056497 40.29604186 C 51.76225628 39.08686103 39.15615076 C 50.99319354 37.95005672 38.92141706 C 50.00369582 37.58932982 39.83679326 C 49.78089647 38.36416710 40.97268505 C 49.43624237 37.45909442 43.52412206 C 49.03581823 38.04138344 44.72429043 C 51.27827505 36.38864754 44.64299252 C 50.55422568 36.62230757 43.47934932 O 48.07621740 36.38215161 41.48080975 S 48.41394312 37.73412111 42.04228112 H 50.77832169 39.87154526 43.32401348 H 52.54432561 39.37905781 38.45532438 H 51.16112141 37.34043191 38.03353946 H 49.39125878 36.69691868 39.70077584 H 48.17096672 38.70316535 44.74336240 H 52.15582618 35.74020972 44.60716817 H 50.84988031 36.15742549 42.53850681 C 49.77345600 37.79990174 45.88423332 C 50.90329733 36.97615877 45.86353697 C 51.70052116 36.71709534 47.11304124 H 49.46994293 38.27142408 46.81911043 H 51.68092017 39.97334453 48.37045374 H 51.30300088 37.28050985 47.96542315 H 52.75361845 37.00374909 46.97976766 H 51.68903056 35.64997183 47.37836787 H 53.44068225 39.60316260 46.64867483 C 50.88615341 41.77773818 42.36800641 C 50.27332318 42.59615783 41.27952932 C 50.18055169 44.15172952 39.69183810 C 48.82537251 43.39442372 39.78568119 C 51.38594455 42.47518581 43.59731684 C 51.44340556 41.75479500 44.91646209 C 52.51469957 40.89938549 45.20032896 C 51.26637163 43.97300904 43.66723150 C 50.00903259 44.58864426 43.68950014 C 49.90896606 45.97887776 43.76131311 C 51.06298536 46.76197398 43.81007779 C 52.31847679 46.14976898 43.78796972 C 52.42012302 44.76137845 43.71879879 C 47.65060602 44.34426836 40.02099657 C 48.58350964 42.48474042 38.57296733 O 51.08142689 43.41729684 40.57035952 O 52.28877743 41.97169739 42.58950499 N 49.03024634 42.53045257 40.97396278 O 48.91960183 40.48316489 42.79058052 H 50.62192656 44.15404124 38.68852911 H 50.11870723 45.18138781 40.07326546 H 48.54223668 41.08536227 42.10104376 H 52.16073107 40.73535143 40.46927783 H 49.10731431 43.97857265 43.63035367 H 48.92608458 46.45039875 43.77419573 H 50.98531116 47.84780738 43.86331889 H 53.22264138 46.75752753 43.82199541 H 46.71958557 43.77768523 40.14920693 H 47.81515890 44.94579295 40.92473358 H 47.52228822 45.02578368 39.16826533 H 47.69133889 41.86655616 38.73418617 H 49.43611216 41.81020432 38.41592846 H 48.43306758 43.08100455 37.66186750 H 53.27721637 40.73696145 44.44024899 H 53.39793334 44.28128643 43.68706590 C 50.45271503 41.95496305 45.88617365 C 50.53649227 41.31206507 47.11936444 C 51.61372781 40.47007933 47.40266637 C 52.59940838 40.26341755 46.43872606 H 49.61159693 42.61426803 45.67750833 H 49.75643537 41.47159186 47.86381260 NAME = C16H23NO3(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H23NO3/c1-5-16(4)9-10(2)8-11(3)14(16)13-12(18)6-7-17(20)15(13)19/h5-7,10-11,14,18,20H,1,8-9H2,2-4H3/t10-,11+,14+,16-/m1/s1 # SMILES : C=C[C@]1(C)C[C@H](C)C[C@@H]([C@H]1c1c(O)ccn(c1=O)O)C # Smarts: Unknown # Reference code: IBOFUA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.96322955 19.86683943 24.49701568 H 14.98438591 20.15835158 24.12068389 H 14.55994035 20.74325805 26.21398040 O 19.02274172 18.38084100 23.31385838 H 19.73038743 18.25311034 24.03399110 N 18.07517904 18.95861699 24.12310366 C 16.88042525 19.31657567 23.63463691 O 19.64868519 18.66287369 25.69220531 C 18.49558863 19.09815252 25.46107089 H 18.93168352 19.21959359 27.84569842 C 17.07593777 19.33848798 28.88261885 C 17.76862920 19.38824456 30.25151574 H 18.60952232 18.66982812 30.25359345 H 17.06624707 19.03927080 31.02569544 C 16.61158108 17.91154790 28.57442428 H 16.02484170 17.85823038 27.64857017 H 17.47120051 17.23338888 28.46352812 H 15.98413444 17.52437120 29.38958505 O 15.37310349 20.56796486 26.71305027 C 16.30663482 20.04752787 25.85861109 C 17.55911936 19.70061742 26.36322562 C 18.04061343 19.86832099 27.79233720 H 16.18491016 19.98229295 28.92760135 C 18.30299788 20.77541502 30.61904853 H 17.44274519 21.46299736 30.69788502 C 19.23163367 21.28251677 29.51036961 H 19.59919364 22.29261738 29.74996758 H 20.12230493 20.63091275 29.47736899 C 18.59513720 21.31794683 28.09408869 C 19.72447849 21.59090480 27.12430357 H 20.52134076 20.84099318 27.14821737 C 19.84404182 22.61244184 26.27296806 H 20.71903701 22.69916518 25.62918531 H 19.09066830 23.39459390 26.17842424 C 19.01551829 20.76714193 31.97344626 H 19.37289394 21.77041920 32.24534851 H 19.88833894 20.09686246 31.95530220 H 18.34729369 20.42043943 32.77461753 C 17.51816221 22.40830759 28.02921287 H 16.66958664 22.18608233 28.68516196 H 17.94060577 23.37286910 28.34361554 H 17.12186534 22.52960035 27.01408758 NAME = C21H20N2O5(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H20N2O5/c1-27-19(24)16(11-13-7-3-2-4-8-13)22-20(25)21-12-15(21)18(23-26)14-9-5-6-10-17(14)28-21/h2-10,15-16,26H,11-12H2,1H3,(H,22,25)/b23-18-/t15-,16+,21-/m1/s1 # SMILES : COC(=O)[C@@H](NC(=O)[C@@]12Oc3ccccc3/C(=N/O)/[C@H]2C1)Cc1ccccc1 # Smarts: Unknown # Reference code: ICENAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 77.66100580 73.26953172 76.06801485 C 78.40775213 74.13238444 75.45453196 C 79.85242877 74.29915972 75.70388640 C 80.84209869 74.22941169 74.55250325 C 80.49971716 75.55814769 75.15021132 C 78.45668353 76.16372892 74.02197017 C 77.85691438 77.06240238 73.13270389 C 76.55684480 76.83852694 72.69886957 C 75.85131908 75.71163687 73.14269970 C 76.45301882 74.82373235 74.02249987 C 77.76413302 75.03134906 74.49110829 C 80.09885394 80.42506956 74.92643338 H 80.63241415 78.01400523 75.52875195 H 80.21778750 73.96354593 76.67161617 H 80.44445289 74.02515330 73.55962764 H 78.43376893 77.92520995 72.80084197 H 76.09281742 77.53896109 72.00479609 H 74.83600235 75.52804489 72.79381098 H 75.92132706 73.94174372 74.37563918 H 80.87016676 80.01027552 77.39566685 H 79.29635732 80.21922673 75.63764158 O 78.40980998 72.45389318 76.93963474 H 77.71573132 71.90424300 77.33660736 H 80.54657717 76.79978160 80.54409156 H 78.74077174 80.81365296 73.29736560 O 82.41009771 75.62621753 76.59852938 N 81.33782816 77.59052763 76.12522752 C 81.51998036 76.25010007 76.02293337 C 82.26658269 78.45204941 76.82245268 C 81.76239044 79.91757183 76.76003251 C 81.43217497 80.35368069 75.35350479 H 81.83020016 73.83448376 74.77787196 H 83.26433229 78.39015145 76.35991344 O 81.37800993 77.56443061 78.85983430 O 83.53349192 78.28337412 78.87167834 C 82.49127111 78.07198317 78.28921686 C 81.52803909 77.17280748 80.23945531 H 82.54531479 80.55194054 77.19657760 H 81.82751706 78.02948487 80.85566818 H 82.28461941 76.38354006 80.32637411 C 79.78450213 80.76239017 73.60808397 C 80.80329713 81.03736657 72.69659066 C 82.13604667 80.97833791 73.11255641 C 82.44653659 80.63861835 74.42804390 H 80.56241897 81.30199829 71.66726996 H 82.93740171 81.19902312 72.40741723 H 83.49064397 80.59210637 74.74250741 NAME = C41H36O4:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C41H36O4/c1-25-18-20-27(21-19-25)38(42)44-34-23-22-33(45-39(43)40(3,4)5)36-35-29-14-8-10-16-31(29)41(37(34)36,32-17-11-9-15-30(32)35)24-28-13-7-6-12-26(28)2/h6-23,35H,24H2,1-5H3/t35-,41+ # SMILES : Cc1ccc(cc1)C(=O)Oc1ccc(c2c1[C@]1(Cc3ccccc3C)c3c([C@H]2c2c1cccc2)cccc3)OC(=O)C(C)(C)C # Smarts: Unknown # Reference code: ICUHIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.06423292 33.49195562 31.16198276 C 39.85124340 32.64205860 30.28339127 H 42.51353875 33.40076771 30.16341679 H 42.23819080 32.55450790 31.70429841 H 40.00781838 31.68204835 30.78847177 H 40.24854899 32.56479308 29.26183949 H 38.76954175 32.81981790 30.21047394 H 39.28558827 35.35819746 30.17098700 H 40.78404002 35.03859168 29.26521838 O 40.03232466 32.73222198 33.10468392 O 37.52879590 30.41735410 38.33783664 O 38.19370814 32.61171321 38.35215540 C 39.58115217 32.70351149 34.43180719 C 38.30952152 32.20520568 34.69637355 C 37.86733026 32.15093858 36.00993422 C 38.70111262 32.56023998 37.05629651 C 40.00118009 33.01813619 36.80967161 C 41.06455162 33.57267432 37.80218499 C 42.42016826 32.92834942 37.43158222 C 42.75978738 33.04070871 36.07703387 C 41.74059848 33.81153271 35.27121369 C 40.40759796 33.12108933 35.46473409 C 40.76353984 33.51615964 39.30493931 C 40.65952936 32.19372845 40.03633595 C 40.65268317 30.95283781 39.38968589 C 40.52440750 29.76072972 40.10086190 C 40.40700623 29.79237514 41.48792441 C 40.41863507 31.02083396 42.14631106 C 40.54378806 32.22534553 41.44673723 C 40.54504003 33.52524381 42.20571104 C 39.96921222 33.93774990 32.43437781 C 37.63742686 31.47518129 38.91627695 C 37.23619464 31.73764069 40.31806953 C 37.15092642 33.02784836 40.85575745 C 36.81625052 33.20521053 42.19466915 C 36.56968375 32.10864448 43.03193956 C 36.65190528 30.82138493 42.47899434 C 36.97263356 30.63477729 41.14077919 C 36.20964237 32.30242448 44.47957035 H 37.66985447 31.88945426 33.87400329 H 36.86671038 31.79406435 36.23821671 H 42.02380819 33.91018237 34.22031013 H 39.83907659 34.08185861 39.49403505 H 41.55790701 34.10563651 39.79199748 H 40.73811817 30.90752561 38.30512182 H 40.50609642 28.81323714 39.56349593 H 40.30123138 28.86815365 42.05606630 H 40.31699720 31.05327708 43.23234905 H 41.49139039 34.07420364 42.08082484 H 39.74176837 34.19749217 41.87019845 H 40.40101881 33.34776926 43.27797957 H 37.35065142 33.89008285 40.22243690 H 36.75411041 34.21502519 42.60322603 H 36.47037668 29.95277926 43.11400333 H 37.05223339 29.63605029 40.71501126 H 36.76265742 31.60781311 45.12633169 H 35.13857265 32.11315203 44.64683479 H 36.42131092 33.32495851 44.81492777 C 40.35112863 35.11639255 30.27172833 H 42.58663646 34.30249684 31.68951988 H 40.83158037 35.95363728 30.79252360 O 39.52896207 34.94689455 32.93111258 C 41.58315244 35.15360917 35.96848594 C 41.74563962 36.39719645 35.37438363 C 41.56022111 37.55237603 36.14216510 C 41.21133647 37.44630211 37.48660841 C 41.03965029 36.18932076 38.08108275 C 41.22534283 35.03849297 37.32087752 H 41.99925167 36.46929322 34.31647213 H 41.68251436 38.53401136 35.68501526 H 41.06449377 38.34628584 38.08370314 H 40.75998039 36.13021824 39.13186503 C 43.33152143 32.34495400 38.31121564 C 44.54249654 31.84073120 37.82491190 C 44.85269685 31.92114215 36.46810077 C 43.95780018 32.53411460 35.58665579 H 43.11006805 32.26069957 39.37290314 H 45.24499299 31.37831211 38.51803150 H 45.79572762 31.51996015 36.09711964 H 44.19894554 32.63044712 34.52693471 NAME = C11H14O3(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H14O3/c1-10-6-7-4-5-11(10,14-7)9(13)3-2-8(10)12/h4-5,7,9,13H,2-3,6H2,1H3/t7-,9-,10+,11-/m0/s1 # SMILES : O[C@H]1CCC(=O)[C@@]2([C@@]31C=C[C@H](O3)C2)C # Smarts: Unknown # Reference code: YUVHON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.93440270 19.94017915 24.04042936 O 31.80773042 19.06229316 26.55506735 O 32.54579908 20.00202381 29.21593620 C 32.35029241 20.89393122 28.11755773 C 30.98392126 21.11990696 25.88178525 C 30.37458952 20.01101209 24.97949715 C 30.57425147 18.74955691 25.87117105 C 29.55326770 18.84982142 26.99331565 C 30.01400154 19.80798742 27.80317626 C 31.32609476 20.27136857 27.18749090 H 33.24076243 20.37531655 29.77978468 H 34.07634453 20.27950156 26.99532805 H 30.66505686 17.79580231 25.34374842 H 28.60558335 18.31897867 27.03724920 H 29.54654719 20.24409110 28.68139136 O 32.43510209 21.72909535 24.04699802 C 33.63983945 21.21687973 27.36705932 C 33.35724451 22.17703321 26.20464263 C 32.28819385 21.66248299 25.25423780 C 30.04564755 22.31571287 26.11198771 H 31.90386043 21.84281400 28.48261021 H 34.36909719 21.67187644 28.05548763 H 33.00166965 23.14342266 26.60506583 H 34.25597824 22.38754945 25.61326718 H 30.47416805 23.05768040 26.80054197 H 29.09396519 21.96938019 26.53574334 H 29.83312988 22.82289415 25.16172386 NAME = C34H42N2O9S4:GW5000.v0 # Number of atoms: 91 # Common name: Unknown # InChI=1S/C34H42N2O9S4/c1-27-3-7-29(8-4-27)48(37,38)35-13-15-41-16-14-36(49(39,40)30-9-5-28(2)6-10-30)26-34-32(12-24-47-34)45-22-20-43-18-17-42-19-21-44-31-11-23-46-33(31)25-35/h3-12,23-24H,13-22,25-26H2,1-2H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CCOCCN(Cc2sccc2OCCOCCOCCOc2c(C1)scc2)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: IDUZEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 156, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 23.72993869 29.31600631 40.28152765 S 19.34674415 33.19765177 35.61356687 O 15.55891972 32.59991681 39.26697728 O 16.64665487 33.33019497 41.92689555 O 19.45978037 34.16007790 42.38971088 O 22.35239871 34.20535100 42.17066902 O 20.32632248 32.69511046 39.08305149 O 24.02482565 28.64761283 41.53373620 O 22.89357493 28.68959836 39.27539407 O 20.06200046 34.45488016 35.71416041 O 18.62044747 32.85127582 34.40363544 N 23.00151616 30.75687414 40.66148363 N 18.25282803 33.13750762 36.84779356 C 15.77363999 33.03191496 36.94057693 C 15.06903027 33.17301289 38.12633380 C 13.87903222 33.94699676 37.99304832 H 13.18025436 34.16664417 38.79532096 C 13.70927336 34.39259078 36.70313506 H 12.89874088 34.99735586 36.31082837 C 14.82405980 32.79605909 40.47562141 H 13.88585899 32.21479178 40.44623772 H 14.57766347 33.86213948 40.60883219 C 15.67647703 32.33606842 41.63608676 H 15.02325848 32.16802365 42.51524165 H 16.15965337 31.37236145 41.38618964 C 17.47407848 32.97730172 43.02760952 H 18.06199566 32.06765590 42.80018926 H 16.85262099 32.76523817 43.91969783 C 18.40840221 34.12322550 43.34389486 H 17.83622337 35.07034088 43.33289780 C 20.27144351 35.31728365 42.51490140 H 19.69953270 36.22244885 42.23158015 C 21.47913605 35.19927312 41.61553593 H 21.18863367 34.90792600 40.59249518 H 21.97804672 36.18116486 41.57725781 C 24.16840768 32.81411736 41.50090518 C 23.58754122 34.06831905 41.59771375 H 24.15562842 36.17820439 41.12378334 C 23.50532864 31.51475478 41.83434106 H 24.16186718 30.83819100 42.39275063 H 22.65168606 31.73852664 42.48918251 C 22.27984277 31.49356327 39.62209374 H 22.30699078 30.91907511 38.69197856 H 22.76979020 32.46203111 39.43736447 C 20.82342398 31.73837524 40.00474770 H 20.25246105 30.79271936 39.93594521 H 20.73833455 32.11423307 41.04020705 C 18.94246096 32.97702556 39.26145660 H 18.77152744 33.50464450 40.21356683 H 18.36176776 32.03623990 39.30320377 C 18.48351486 33.84853322 38.10670536 H 17.54220979 34.34745891 38.37985859 H 19.22755798 34.63140121 37.91883024 C 17.05391539 32.28576520 36.74002911 H 17.09704206 31.48183186 37.49326222 H 17.07981799 31.81946365 35.74978102 C 25.29813338 29.72057874 39.52522261 C 25.33200960 30.37345848 38.28761229 H 24.41054132 30.60694148 37.75882996 C 20.54270545 31.88593011 35.86122423 C 21.84622978 32.08291636 35.40856242 H 22.14164787 33.05813968 35.02516603 C 22.75200925 31.02115577 35.44032983 H 23.76510112 31.17489537 35.06384583 C 22.38430318 29.76032441 35.92687655 C 21.08006708 29.60346513 36.42493095 H 20.78357113 28.64470651 36.85133049 C 20.16281720 30.64805218 36.38603724 H 19.15644750 30.49497769 36.77175732 C 23.34138918 28.60043325 35.91583009 H 24.33685294 28.90192180 35.56762284 H 22.97906837 27.80540326 35.24779842 H 23.44236235 28.16658151 36.91961105 H 18.82227141 33.98690757 44.36176820 H 20.61028174 35.44279397 43.56105997 S 25.76564457 32.95244384 40.85343190 C 24.42446791 35.12535636 41.13195708 C 25.63707769 34.65468404 40.69576547 H 26.47007455 35.22487203 40.29853266 C 26.55571005 30.73558061 37.73896290 H 26.57546421 31.25041959 36.77684362 C 27.76304389 30.45802255 38.40081550 C 27.70344822 29.80262670 39.63589346 H 28.62818579 29.57697330 40.16884110 C 26.48307065 29.43475683 40.20311577 H 26.43941660 28.92745252 41.16512712 C 29.08004033 30.84835044 37.78706218 H 29.28879466 30.24993019 36.88793781 H 29.91061063 30.69912242 38.48716768 H 29.07961910 31.90267965 37.47759438 NAME = C13H15N3O3S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H15N3O3S/c1-8(17)14-13-15-16(9(2)18)12(20-13)10-5-4-6-11(7-10)19-3/h4-7,12H,1-3H3,(H,14,15,17)/t12-/m1/s1 # SMILES : COc1cccc(c1)[C@H]1S[C]([N]N1C(=O)C)NC(=O)C # Smarts: Unknown # Reference code: IGAREO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.13523135 15.66971756 18.56041005 C 13.78639066 15.04953174 18.27528621 H 13.40079072 14.60463442 19.20276579 H 13.91750328 14.23916158 17.55003839 H 13.04538254 15.76343652 17.89565407 N 16.16559924 19.11075162 18.86895844 N 15.14670337 17.05069369 18.62123952 H 14.30202300 17.57615528 18.41799880 C 16.53944056 21.81897180 18.31940321 H 16.89501012 22.84526895 18.19539812 H 15.64298268 21.80491389 18.95251250 H 16.24883243 21.40383057 17.34553448 C 17.45357882 19.29783607 22.12943249 H 16.46648382 19.44651010 21.69361791 C 18.54526840 18.99765963 21.31308747 C 19.81718947 18.82449197 21.87182894 H 20.65890310 18.61560387 21.21359121 C 18.38752155 18.81909585 19.82213540 H 22.54075333 19.31989355 22.37581283 H 22.23528798 17.55803267 22.56508619 N 17.37054392 19.68827095 19.21303575 O 16.15132270 15.01116605 18.74687112 S 17.79108258 17.10223868 19.38741986 H 19.34915685 18.98897383 19.32204669 C 19.99506147 18.94229661 23.25468385 C 18.89696068 19.23865311 24.07539709 H 19.05601231 19.33330956 25.14865174 C 17.64075629 19.41729599 23.50829692 H 16.79356833 19.65685979 24.15097286 C 22.34097500 18.51499824 23.10084265 H 23.17758814 18.44499033 23.80282750 O 21.19316026 18.79955063 23.89483400 C 17.65562786 21.01317927 18.94039950 O 18.76677418 21.46485210 19.20781496 NAME = C30H45O4P:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C30H45O4P/c1-25(2)17-10-13-28(25,7)20(16-17)34-35(33,21-18-11-14-29(8,23(21)31)26(18,3)4)22-19-12-15-30(9,24(22)32)27(19,5)6/h16-19,21-22H,10-15H2,1-9H3/t17-,18-,19-,21+,22+,28+,29+,30+/m1/s1 # SMILES : O=C1[C@H]([C@@H]2C([C@@]1(C)CC2)(C)C)[P@](=O)([C@@H]1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C)OC1=C[C@@H]2C([C@@]1(C)CC2)(C)C # Smarts: Unknown # Reference code: IHAJOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.99269123 33.18455365 43.26361062 C 32.06163730 33.21531807 41.38607322 C 31.50485847 34.09826358 40.27103307 C 32.37382379 35.40123412 40.37319436 H 32.24267453 35.99094547 39.45582329 H 33.44194856 35.16196850 40.45303143 C 31.84505647 36.13878004 41.63244909 H 32.65094586 36.39020044 42.33040050 C 30.85002951 35.11608802 42.21562156 H 30.16495682 35.51549266 42.97379827 C 30.15153579 34.55223790 40.93233083 C 29.17927086 33.39381083 41.20282948 H 28.34554009 33.73256686 41.83396070 H 29.64010788 32.53131625 41.69982794 H 28.74833164 33.02912702 40.26057654 C 29.39592308 35.61829187 40.12963129 H 28.93590402 35.17060456 39.23829462 H 30.02712615 36.44731729 39.79193235 H 28.58397125 36.04365307 40.73740193 C 31.48500294 33.44361622 38.90625517 H 32.49951484 33.15007511 38.60583238 H 31.09012389 34.12952046 38.14450534 H 30.87204520 32.53251920 38.90370337 O 34.26776493 34.77637620 43.30138227 O 32.69727665 32.18504650 41.27231147 C 33.32339882 32.48342305 44.57080659 H 33.34791882 31.84801146 43.66810791 C 32.20449556 31.96860519 45.49623043 C 32.89423192 31.51447198 46.78207048 C 33.37238140 32.85565995 47.43914244 H 32.56500082 33.59854598 47.45914065 C 34.23477687 30.94415685 46.18674602 C 34.02932714 29.73278657 45.26397247 H 33.23060398 29.86481763 44.52370331 H 33.77434119 28.84237547 45.85444320 C 32.03867775 30.63494746 47.66896830 H 31.12196926 31.16180939 47.96545751 H 32.57872451 30.35184706 48.58262494 H 31.72932478 29.71765879 47.15080780 C 32.51942318 36.21839268 45.49089701 H 33.61379690 36.28455218 47.83588727 C 30.31397085 36.07675952 46.83009114 H 29.81917830 35.45776290 46.06953402 H 29.54411723 36.69498062 47.31170874 H 30.72219628 35.39334039 47.58719417 O 32.28198268 34.93430145 45.06513221 O 31.01651045 31.91913481 45.24086763 P 33.04516345 34.13664062 43.84991735 H 31.33450207 37.07525821 41.37552622 C 31.39390636 36.94329501 46.21161713 C 30.89013405 37.97437843 45.13849794 H 30.62078737 37.46410544 44.20573319 H 29.98652232 38.48795016 45.49574764 C 32.08527332 38.95049273 44.97183605 H 32.47284585 38.97167023 43.94626361 H 31.81257115 39.98041754 45.24042729 C 33.14540801 38.35426528 45.95457189 H 33.96223358 39.03950236 46.21379044 C 33.57077881 37.03799053 45.33289466 H 34.47194277 36.85845421 44.75620905 C 32.25445241 37.87552056 47.14793349 C 33.03005751 37.12021887 48.23588178 H 33.72434225 37.80186396 48.74786641 H 32.34371265 36.72582663 48.99894338 C 31.46339261 38.99436980 47.83675253 H 32.15583302 39.69061584 48.33175962 H 30.80875838 38.58076881 48.61700030 H 30.83674389 39.58195316 47.15765888 H 33.65186947 32.66142926 48.48357083 C 34.58121238 33.30823323 46.57888678 H 34.49058845 34.33756690 46.21657395 H 35.51988520 33.26345261 47.14417230 C 34.58661674 32.27281926 45.43646337 H 35.51063741 32.24780514 44.84759842 H 34.95483156 29.50770109 44.71570348 C 35.26801780 30.54905274 47.24907092 H 34.96148405 29.62371489 47.75539028 H 35.42292942 31.31008333 48.02151621 H 36.24047594 30.35489352 46.77397237 NAME = C12H12FNO:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H12FNO/c1-2-9-14-12(15)8-5-10-3-6-11(13)7-4-10/h2-8H,1,9H2,(H,14,15)/b8-5+ # SMILES : C=CCNC(=O)/C=C/c1ccc(cc1)F # Smarts: Unknown # Reference code: BIBZUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.00002387 47.60642647 35.55451569 C 42.53376839 49.07491295 36.01294980 H 42.61186342 49.43088385 34.98523078 C 43.35117326 49.65866614 36.99988942 C 41.55006240 47.62222762 37.63317125 C 43.23075643 49.18210975 38.32111436 H 43.84463073 49.61007779 39.11309746 C 42.33688641 48.16912663 38.64456339 H 42.23898311 47.79766488 39.66331144 F 40.67763058 46.63440273 37.94707007 C 44.27098320 50.71760805 36.60564059 H 44.25538392 51.00242837 35.54906543 C 46.00523101 52.44804301 36.78005613 O 45.96785270 52.77177269 35.59216165 C 45.14365559 51.39528151 37.37540992 H 45.24570962 51.19300997 38.44466138 H 47.55253806 54.34549457 36.26414550 C 49.25521896 53.61282223 37.34443926 H 49.97894836 54.41823394 37.18733661 C 47.81686395 54.05450512 37.29326336 C 49.69009465 52.36842013 37.54764517 H 49.00123942 51.53526489 37.69360529 H 50.75424921 52.13777672 37.55742733 N 46.85520374 53.04767284 37.68153920 H 46.86980518 52.70589508 38.63547886 H 47.68945749 54.95553782 37.91740144 NAME = C27H33N3O6S3:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C27H33N3O6S3/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: IMIPAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 132, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 15.15261781 17.74200838 24.67284340 S 10.45624680 16.20379339 24.03158241 O 15.55905061 17.91925808 23.29487958 O 14.97638704 16.42892359 25.25946711 O 11.66682859 15.52334894 23.63295837 O 9.56891054 16.81969067 23.06224873 N 10.90210960 17.42735035 25.07678091 C 11.97129092 17.17040469 26.04184497 H 12.50681836 16.27007349 25.72476211 C 9.48431482 15.07650618 25.01417352 C 8.09303292 15.19402722 25.04217482 H 7.60099882 15.92156054 24.39879816 C 10.12975685 14.11456381 25.80020746 H 11.21204616 14.00746550 25.74745867 C 7.35097509 14.35198553 25.87027713 C 9.37338006 13.28377911 26.61981188 H 9.87823117 12.52952886 27.22554693 C 7.97390137 13.38884890 26.67346819 C 7.17053452 12.46970930 27.55303494 H 7.20915825 11.43554309 27.18021435 H 6.11687328 12.77023690 27.59447530 H 7.56218674 12.45567262 28.57947749 H 12.34219281 23.46917283 23.00778784 C 10.79906795 24.13841786 21.64430725 H 11.50889825 24.59649145 20.95428414 C 9.42772821 24.21281755 21.37167632 C 8.91417371 24.89909660 20.13547018 H 8.38210678 24.19105295 19.48377506 H 9.72941808 25.34447075 19.55328397 H 8.20309007 25.69750793 20.39032448 S 10.97617746 22.00575578 25.08421467 O 12.32861790 22.45794743 25.34441377 O 9.95969241 22.03049830 26.11700813 N 11.09396321 20.41757633 24.57799650 N 13.69135299 18.53376632 24.85407975 C 12.15369356 20.08393075 23.60199579 H 12.24407287 20.88867204 22.85277070 H 11.82376406 19.18459826 23.06925151 C 13.54632810 19.83528709 24.19078509 H 14.24628139 19.83612731 23.34703080 H 13.81698051 20.66110348 24.86651495 C 12.98215668 18.31853264 26.12250998 H 12.48882207 19.26148973 26.39088962 H 13.68745442 18.09062008 26.93684790 H 11.55020870 16.99074778 27.04834022 C 9.87496435 18.41399005 25.43512798 H 10.06854812 18.74051288 26.46619836 H 8.87457484 17.95293521 25.43078294 C 9.84733142 19.63965548 24.51997596 H 9.64697377 19.32959266 23.48526412 H 9.01923628 20.27580731 24.85319746 C 10.37016938 22.91596260 23.67724273 C 11.27655603 23.49753633 22.78716923 C 8.99370716 22.98949406 23.43341900 H 8.29172718 22.56689194 24.15012680 C 8.53599924 23.63413876 22.28961936 H 7.46217370 23.69798563 22.10695575 C 16.30291901 18.63745254 25.70444297 H 16.73174844 20.12505277 24.19839366 C 16.55306245 18.20064618 27.00726509 H 16.11393847 17.26687869 27.35443952 C 16.90128279 19.80885933 25.22615807 C 17.39168373 18.94894994 27.83287994 H 17.59199203 18.59979469 28.84686208 C 17.73416203 20.54319957 26.06358319 H 18.20435244 21.45202170 25.68468985 C 17.98858692 20.13266727 27.38197616 C 18.87687261 20.94920157 28.28083007 H 18.38736749 21.89311733 28.56324578 H 19.81899205 21.21252331 27.78090279 H 19.11999803 20.41067248 29.20454415 NAME = C9H13NO3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H13NO3/c11-9-8-6-3-1-2-4-10(6)13-7(8)5-12-9/h6-8H,1-5H2/t6-,7-,8-/m1/s1 # SMILES : O=C1OC[C@@H]2[C@H]1[C@H]1CCCCN1O2 # Smarts: Unknown # Reference code: YUYFAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.60549335 44.97851600 32.77894408 O 31.42440593 45.15765669 33.64293992 H 33.66790930 45.21950710 34.81787344 C 31.12881862 44.89515591 31.18870775 H 32.07616960 44.36710359 31.35532897 H 30.42190657 44.23433600 30.67014043 N 32.40674362 46.26897485 33.55805231 C 33.21677956 46.21945492 34.77512882 H 34.03698006 46.93317988 34.59338707 C 32.48993790 46.57639226 36.07645355 C 31.75020120 47.90946505 35.92672595 H 32.48005564 48.72187450 35.76598088 C 30.78206178 47.84195775 34.74165881 H 29.99317876 47.10525500 34.95986778 H 30.28140295 48.80812361 34.58033629 C 31.51190157 47.44606411 33.44790118 H 32.12934444 48.28189720 33.08548010 C 30.55485165 46.95638947 32.34693553 H 29.56504504 47.41993277 32.43294849 C 31.09705031 47.20745009 30.94402795 O 31.27356878 48.27308241 30.40740131 O 31.38009541 46.02538266 30.32523313 H 31.77585495 45.77954634 36.33315888 H 33.22434293 46.62352115 36.89385912 H 31.20530317 48.15923978 36.84799250 NAME = C26H44:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C26H44/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-11,16-26H2 # SMILES : C1CCCCCC#CCCCCCCCCCCCC#CCCCCC1 # Smarts: Unknown # Reference code: INAPOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 52.77576002 55.69293198 51.71775828 H 52.12421490 54.93218082 51.25358288 H 54.26884899 55.68465832 50.15698731 C 55.05472446 53.78311304 58.40791805 C 54.30180642 53.01695351 57.84377779 C 53.40084152 52.15679409 57.08811828 H 52.67389309 51.68579424 57.76898780 H 53.97892218 51.32958342 56.64147549 C 52.64458012 52.91373632 55.97564952 H 51.96625584 52.20298683 55.47659735 H 52.00650004 53.68011668 56.44331403 C 53.55253291 53.57625769 54.93705241 H 54.19619063 52.81108054 54.46921425 H 54.23399238 54.27687682 55.44579952 C 52.76334570 54.31479004 53.85461978 H 52.10216675 55.05660752 54.33498807 H 52.09022252 53.60253496 53.34632508 C 53.62203578 55.02241439 52.80263634 H 54.26428781 55.77376905 53.29223448 C 54.91897722 57.75445420 46.39139715 H 54.16873570 58.29548675 45.78977500 H 55.43501058 57.07426373 45.69515856 H 52.09200307 56.41834182 52.19173847 C 53.56988611 56.40164378 50.61839323 H 54.19789067 57.19284675 51.06230577 C 52.65882733 57.01782131 49.55002288 H 52.04177829 56.22140964 49.09827583 H 51.94801752 57.69656178 50.04945559 C 53.37941744 57.79582686 48.44302996 H 54.03482745 58.55682588 48.89629635 H 52.63198617 58.35331412 47.85418677 C 54.20563279 56.93216930 47.48703974 H 54.96671614 56.36541108 48.04422219 H 53.55335814 56.19038341 46.99819615 C 56.00782074 54.73234601 58.96860290 H 56.75806251 54.19131449 59.57022567 H 55.49178597 55.41253588 59.66484104 H 58.83479748 56.06845949 53.16826333 C 57.35691358 56.08515770 54.74160771 H 56.72890976 55.29395407 54.29769530 C 58.26797220 55.46898135 55.80997888 H 58.88501999 56.26539378 56.26172631 H 58.97878318 54.79024163 55.31054681 C 57.54738215 54.69097508 56.91697132 H 56.89197344 53.92997520 56.46370449 H 58.29481364 54.13348880 57.50581518 C 56.72116495 55.55463171 57.87296078 H 55.96008132 56.12138890 57.31577766 H 57.37343829 56.29641848 58.36180479 C 55.87207512 58.70368591 46.95208137 C 56.62499432 59.46984468 47.51622112 C 57.52596059 60.33000331 48.27187990 H 58.25290942 60.80100185 47.59100989 H 56.94788113 61.15721497 48.71852241 C 58.28222137 59.57306079 49.38434887 H 58.96054646 60.28380983 49.88340060 H 58.92030061 58.80667956 48.91668464 C 57.37426811 58.91054084 50.42294647 H 56.73061074 59.67571875 50.89078387 H 56.69280831 58.20992161 49.91419993 C 58.16345486 58.17200910 51.50537986 H 58.82463378 57.43019113 51.02501230 H 58.83657806 58.88426443 52.01367418 C 57.30476440 57.46438570 52.55736363 H 56.66251268 56.71303047 52.06776597 H 56.61748617 58.19174720 53.02304841 C 58.15103987 56.79386927 53.64224265 H 58.80258432 57.55462108 54.10641792 H 56.65795001 56.80214300 55.20301284 NAME = C11H10N2O6:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H10N2O6/c1-2-19-11(14)10(13(17)18)7-8-3-5-9(6-4-8)12(15)16/h3-7H,2H2,1H3/b10-7- # SMILES : CCOC(=O)/C(=C/c1ccc(cc1)N(=O)=O)/N(=O)=O # Smarts: Unknown # Reference code: BICNUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.93937059 17.47956788 18.50989138 N 22.07788333 17.53107200 18.04215998 C 22.94468445 17.19660204 20.34095149 C 23.21109503 17.38183967 18.98533874 H 21.91297345 17.17055971 20.68328012 C 25.33781154 17.09471262 20.76592841 C 24.00381349 17.05379530 21.22659259 C 24.51231189 17.43843302 18.49271451 C 25.56406294 17.30051096 19.38729028 H 24.67828081 17.59079913 17.42904798 H 26.58948447 17.34451538 19.02045407 H 27.47332508 17.16655314 21.11624825 O 25.20645664 14.99656137 23.73098302 O 25.05506657 17.06265194 24.44899884 O 29.05401016 16.77924649 22.89495878 O 27.96772954 16.04841534 24.76483451 N 25.55303594 16.17413944 23.75881244 C 26.51832763 16.94832513 21.60203191 C 26.67880558 16.56265842 22.88261919 C 28.03857148 16.48576950 23.49452764 C 29.22918708 15.94498004 25.49032361 C 29.57277289 17.25361479 26.17594866 H 23.77502136 16.93232729 22.28178000 H 29.04741361 15.14084635 26.21223006 H 30.01006689 15.63673947 24.78433981 H 30.48040319 17.12025515 26.78015546 H 28.76174341 17.57346830 26.84194089 H 29.76632572 18.04646450 25.44336598 NAME = C21H23NO3:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H23NO3/c23-18(16-10-4-1-5-11-16)21(20(24)22-14-8-3-9-15-22)19(25-21)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19,23H,3,8-9,14-15H2/t18-,19+,21-/m1/s1 # SMILES : O[C@@H]([C@]1(O[C@H]1c1ccccc1)C(=O)N1CCCCC1)c1ccccc1 # Smarts: Unknown # Reference code: INISAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.61650114 46.96562762 58.63426399 C 37.04740995 45.84375471 61.46196943 C 37.76943946 44.75262427 61.97025163 C 37.15420140 43.51252780 62.13556040 C 35.80577225 43.35079446 61.80797064 C 35.07711503 44.43727868 61.32070311 C 35.69183467 45.67802536 61.14801173 H 37.73945114 45.11853192 59.24080177 H 36.51768844 46.91823267 58.72473085 H 38.82130037 44.87876364 62.23315701 H 37.72713722 42.67106248 62.52481498 H 35.32349928 42.38257893 61.93936560 H 34.02137704 44.32025545 61.07645368 H 35.12796652 46.53299283 60.77684349 C 38.58070479 49.19760604 55.06097694 C 39.05575548 47.89576284 55.21745173 H 38.82870016 49.76931601 54.16664822 H 39.67316666 47.44149697 54.44196808 O 37.02881783 48.24922444 60.71537447 C 38.09448311 47.69998400 59.91912701 C 37.74849656 47.14452182 61.26045947 C 37.95105724 47.73140809 57.36942028 C 37.46441209 49.03484946 57.20128057 C 37.77939663 49.76246657 56.05580759 C 38.73991302 47.16476368 56.36447334 H 38.43587313 47.41906644 62.07147717 H 36.85620134 49.49442958 57.98054223 H 37.40131626 50.77836518 55.94341445 H 39.09552069 46.14357337 56.48178107 C 42.85328308 47.05305777 58.29699034 C 41.65662779 46.16175685 58.64551782 C 40.87461630 46.70947056 59.84236324 H 43.34320306 46.69114751 57.38157618 H 43.60731029 46.98941194 59.10080304 H 41.98419640 45.13669027 58.87362878 H 40.97405026 46.09825201 57.78685116 H 41.48788196 46.62300295 60.76018101 H 39.96242916 46.12539476 59.98661679 O 39.07592764 49.87410333 59.79800043 N 40.52665381 48.11469625 59.65411397 C 39.28301251 48.66260171 59.80117001 C 41.65606494 48.99857933 59.37043209 C 42.41225361 48.51164122 58.13249577 H 42.32971807 49.01426180 60.24718129 H 41.25082423 50.00712870 59.24041802 H 43.27977660 49.16491854 57.95861269 H 41.75088256 48.60847621 57.25685534 NAME = C31H28N4O7:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C31H28N4O7/c1-3-39-31-17-26(9-12-28(31)36)20-33-41-29-13-10-24(15-22(29)2)19-34-42-30-14-11-25(16-27(30)35(37)38)18-32-40-21-23-7-5-4-6-8-23/h4-20,36H,3,21H2,1-2H3/b32-18+,33-20+,34-19+ # SMILES : CCOc1cc([CH][N]Oc2ccc(cc2C)[CH][N]Oc2ccc(cc2N(=O)=O)/C=N/OCc2ccccc2)ccc1O # Smarts: Unknown # Reference code: IQADOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 29.19918213 19.80004584 25.41466802 C 32.78052082 21.99214233 26.18653861 C 31.64213616 21.24173600 25.95824606 H 31.57850455 20.22604725 26.34615972 C 30.55267891 21.76191802 25.22805967 C 29.33636042 21.00190561 24.97424058 H 28.53398065 21.47872660 24.39627492 C 27.80009418 17.96969352 25.67019221 H 28.71603120 17.37906261 25.52624620 H 26.98193342 17.51142828 25.09974009 C 27.44861027 18.08907922 27.12902652 C 28.43797886 17.97647144 28.11313822 H 29.46745364 17.77830214 27.81312327 C 28.11749928 18.12574306 29.46283517 H 28.89697304 18.03619255 30.21964602 C 26.80068263 18.39001186 29.84320204 H 26.54865261 18.50524160 30.89742278 C 25.80597961 18.50355120 28.86925273 H 24.77563857 18.70640440 29.16172302 C 26.12995996 18.35315750 27.52147855 H 25.35215097 18.44423615 26.76133860 O 32.51303052 26.04861047 24.97806593 O 31.04444618 25.43293130 23.47943545 N 31.79160152 25.20692639 24.43859215 C 32.88442648 23.31126467 25.70743575 C 30.65969458 23.06454520 24.73875973 H 29.85745776 23.51605456 24.15768312 C 31.79376657 23.83878718 24.97905018 C 37.55668490 22.54852724 27.72428286 H 36.77535912 21.79381608 27.63404159 C 38.77034264 22.19607787 28.29805386 H 33.62085991 21.58164529 26.73712026 C 39.03254961 20.80352527 28.79853138 H 39.27121830 20.80080721 29.87158372 H 39.89077271 20.34721226 28.28509379 H 38.15596433 20.16547406 28.63852597 O 40.93719398 22.77427908 28.97435858 O 33.98357932 24.08569323 25.88387102 N 41.92392960 23.78406917 29.06820882 N 35.06722117 23.40338786 26.51080878 C 45.29044329 23.51770534 30.43905638 H 45.25815227 22.46589936 30.72354783 C 44.16717423 24.10647574 29.84079105 C 44.21319894 25.46972185 29.47354710 H 43.33727223 25.91722707 29.01017633 C 42.98457703 23.29587612 29.61476378 H 43.01339903 22.24295631 29.92369201 C 39.76552925 23.19733570 28.39865643 C 39.54434141 24.49753775 27.94076341 H 40.33205815 25.23814097 28.03515276 C 38.31617433 24.81545556 27.37192263 H 38.13840603 25.82996613 27.01264974 C 37.30275226 23.85210128 27.25274848 C 36.04027573 24.23786881 26.65022399 H 35.92492174 25.27368333 26.30663529 C 44.47254976 28.24893237 28.78969187 H 43.58991240 28.20927485 29.44938429 H 44.21219156 27.75842564 27.83709198 O 47.61081891 26.33751306 30.53525826 H 47.42353215 27.23850950 30.20892910 O 45.55304352 27.52873034 29.40811928 C 46.49217915 25.60087969 30.31301609 C 46.44723388 24.25900129 30.67451545 H 47.32415429 23.81015860 31.13836340 C 45.36142959 26.20674897 29.70720567 C 44.93091665 29.67407443 28.56838647 H 45.80816685 29.70822218 27.90999595 H 45.18728179 30.15770324 29.51948387 H 44.12643179 30.25278786 28.09640556 NAME = C30H33NO7:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C30H33NO7/c1-18(32)25-22(19-10-8-7-9-11-19)16-23(31(28(25)33)20-12-14-21(34-6)15-13-20)26-27(38-30(4,5)37-26)24-17-35-29(2,3)36-24/h7-16,24,26-27H,17H2,1-6H3/t24-,26+,27+/m1/s1 # SMILES : COc1ccc(cc1)n1c(cc(c(c1=O)C(=O)C)c1ccccc1)[C@@H]1OC(O[C@H]1[C@H]1COC(O1)(C)C)(C)C # Smarts: Unknown # Reference code: IQOREM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.12175412 17.88255451 30.05185836 H 23.05968734 18.04904511 26.18833464 O 22.18312118 20.02302451 22.99998040 O 18.97812892 18.47577174 21.40936996 C 18.81705834 19.44104582 24.21213681 C 19.84517703 19.61472059 23.29557478 C 21.20597562 19.86658344 23.73287326 C 17.39768172 19.26535443 23.81436131 C 15.30687586 18.04235244 23.98022134 C 14.68666304 18.97042287 23.14227822 H 13.63599699 18.85338829 22.87746359 C 15.41913123 20.05027194 22.64584511 H 14.94064882 20.78399182 21.99723201 C 16.76419558 20.19508670 22.97695543 H 17.33046917 21.04338834 22.59118433 C 19.61136509 19.43928188 21.81443482 C 20.16605089 20.47788355 20.86970507 H 21.25188752 20.33759042 20.78200221 H 20.01580903 21.49356654 21.26177143 H 19.68935080 20.36475967 19.89054023 O 19.78559959 18.85986563 28.20781921 O 19.77984629 20.76120443 29.48184772 O 22.61234482 21.42474456 28.91738562 O 22.55917214 23.55901331 29.76305855 N 21.40212358 19.89072887 25.16261699 C 20.65275306 19.77282644 27.53811854 H 21.70480268 19.53872762 27.74871431 C 20.30077306 21.13255213 28.20774183 H 19.51082594 21.64313618 27.62595002 C 21.48617351 22.08404195 28.33854510 H 21.75183745 22.43485928 27.32409542 C 21.25134824 23.28032499 29.26763203 H 20.88980008 24.17262947 28.74326586 H 20.55230083 23.02173859 30.07942250 C 19.65360217 19.32317318 29.55538579 C 20.76073647 18.75661984 30.44442429 H 20.67315350 19.16286567 31.45979365 H 21.74679407 19.03183422 30.05293385 C 18.25615508 18.97107713 30.03635742 H 17.51251388 19.41459620 29.36446248 H 18.09730015 19.35835320 31.04987349 C 23.21711174 22.29460215 29.90461388 C 22.98874831 21.70035157 31.29433701 H 23.43025834 22.34904119 32.06126852 H 23.45150610 20.70767287 31.36273531 H 21.91570683 21.59059136 31.49049873 C 24.68641000 22.48896557 29.56634757 H 24.76573352 22.94804555 28.57500408 H 25.16735680 23.14273659 30.30456316 C 20.37716147 19.70157966 26.05556173 C 19.10272437 19.48414780 25.59825457 H 18.30817724 19.35987706 26.32830454 C 16.64945254 18.19390057 24.32259070 H 17.13386915 17.45978251 24.96671582 H 14.74392969 17.19264079 24.36644383 C 22.76102110 20.10119132 25.59807854 C 23.50542107 19.04148223 26.12408115 C 23.34564081 21.35596047 25.46347496 H 22.77867271 22.16731014 25.00935278 H 25.39336819 18.44153225 26.98699116 O 26.66046081 20.63333234 26.92763091 H 25.20525531 21.52294352 29.55324711 C 24.80415819 19.25323634 26.56328300 C 25.38528923 20.52491651 26.45455419 C 24.65492402 21.57657378 25.88660470 H 25.09014314 22.56630402 25.77096535 C 27.33363412 21.87794252 26.75558588 H 27.41101030 22.14879790 25.69094315 H 28.33726631 21.73067207 27.16597258 H 26.83382801 22.69017604 27.30576030 NAME = C10H8O4(2):GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H8O4/c11-7-5-1-3-13-10(7)6-2-4-14-9(5)8(6)12/h1-6,9-10H/t5-,6+,9+,10- # SMILES : O=C1[C@@H]2C=CO[C@H]1[C@H]1C(=O)[C@@H]2OC=C1 # Smarts: Unknown # Reference code: YUYLUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.25775699 20.96017042 21.11213127 C 13.83161280 20.87247159 22.38274811 H 13.62375100 20.72933872 20.25766901 H 12.80308934 20.57351144 22.57410087 C 14.74017944 21.21832697 23.55165525 H 14.54526963 20.59570856 24.43357365 C 14.82743843 23.53433991 22.62054807 O 14.04320744 24.32648789 22.14403962 C 14.56165471 22.72217489 23.89535587 H 13.55165471 22.92140705 24.27009283 C 16.40643110 21.75702512 21.75606886 H 17.41643109 21.55779295 21.38133190 C 16.14064737 20.94486009 23.03087666 O 16.92487837 20.15271211 23.50738511 C 16.22790637 23.26087303 22.09976948 H 16.42281618 23.88349144 21.21785108 O 15.46656212 23.14258506 24.95175840 C 16.71032882 23.51902958 24.53929346 C 17.13647301 23.60672841 23.26867662 H 17.34433481 23.74986128 25.39375572 H 18.16499647 23.90568855 23.07732386 NAME = C34H35N5O2:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C34H35N5O2/c1-5-36-29-19-31-27(17-22(29)3)34(28-18-23(4)30(37-6-2)20-32(28)41-31)26-13-8-7-12-25(26)33(40)39(34)16-15-35-21-24-11-9-10-14-38-24/h7-14,17-21,36-37H,5-6,15-16H2,1-4H3/b35-21+ # SMILES : CCNc1cc2Oc3cc(NCC)c(cc3C3(c2cc1C)N(CC/N=C/c1ccccn1)C(=O)c1c3cccc1)C # Smarts: Unknown # Reference code: ITESIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.76824929 31.61785124 20.44759791 H 16.92063845 31.28617173 21.48776102 H 17.70660153 31.39117399 19.90457005 C 15.61070239 30.84393360 19.83084432 H 14.67816011 31.01817462 20.38435096 H 15.81870600 29.76702919 19.84432116 H 15.44878089 31.13566656 18.78271837 O 20.51252252 34.13247561 22.75422749 C 20.16013467 37.03277828 22.30611487 C 19.18119429 35.96805715 21.85887599 N 20.76595209 37.73603382 21.13151750 C 21.22446880 36.41877726 23.19990706 C 21.35942316 35.04165524 23.34977335 C 19.41804654 34.61107586 22.07295058 C 17.12330794 35.37064920 20.65504873 C 18.54579146 33.62980667 21.59523550 C 20.51350400 39.09837152 21.10807937 C 18.02084740 36.30667439 21.14411604 H 17.81911373 37.36411591 20.96123953 C 19.48331740 38.19884323 23.01323534 N 16.49039916 33.04229139 20.44393452 C 17.39165310 33.99012029 20.88885684 O 20.85465680 39.88329533 20.22793901 C 15.89147991 35.79353394 19.90480976 H 15.84360724 36.88547555 19.82314014 H 14.96873301 35.45653945 20.40434867 H 15.86892551 35.39266806 18.87672782 C 19.72431994 39.38875506 22.33394326 C 18.73911159 38.18654637 24.18740440 H 18.55412196 37.25581373 24.72415257 C 18.23475674 39.40160217 24.65795702 H 17.64203308 39.41924998 25.57282164 C 21.25194153 37.06705551 19.93986598 H 21.55190920 37.88039187 19.26620928 H 20.42380407 36.51485922 19.46141700 C 19.23018487 40.60642176 22.79688076 H 19.43011098 41.52472400 22.24492191 C 18.47838855 40.60111794 23.97220613 H 18.07366557 41.53440570 24.36368855 H 15.84248778 33.35629082 19.73109656 H 22.46417987 33.39814842 24.14726870 C 24.81350213 33.40983318 25.32079382 H 24.99922618 33.19248390 24.25196856 H 24.01744862 32.72848449 25.66045754 C 26.07768680 33.15762603 26.13053214 H 26.89631256 33.81213893 25.79720688 H 26.41387999 32.12078508 26.00644439 H 25.90803781 33.33763380 27.20074993 C 22.15217313 37.22577384 23.87606458 H 22.06701197 38.30858369 23.77250149 C 22.39893649 34.48242100 24.09589816 C 23.32609163 35.30657619 24.74714931 N 24.36550571 34.78380757 25.49436931 C 23.18391623 36.72063727 24.64967733 C 24.14324524 37.63788283 25.35396266 H 25.18509795 37.49161857 25.02430963 H 24.12469957 37.48971077 26.44554043 H 23.89046874 38.68552257 25.15463075 N 23.59225133 36.71614530 20.68623780 C 25.52807528 36.55186417 22.10399055 C 24.31226980 36.01362957 21.46941906 H 24.07930146 34.96820286 21.73823637 C 22.41859763 36.08988376 20.11350753 H 22.11546758 35.18193144 20.66540448 H 22.67907641 35.76349455 19.09095678 N 26.25665690 35.66603626 22.81320127 C 25.88230984 37.90493130 21.98083833 H 25.23952642 38.56376921 21.39894911 C 27.36992793 36.11571244 23.40592984 H 27.94750930 35.37380421 23.96439820 C 27.03538045 38.35296903 22.61141936 H 27.33521434 39.39862507 22.54001599 C 27.80325796 37.44038352 23.34024422 H 28.71647717 37.74647857 23.84953075 H 25.12783422 35.43904720 25.63566646 NAME = C31H50O3Si:GW5000.v0 # Number of atoms: 85 # Common name: Unknown # InChI=1S/C31H50O3Si/c1-22-17-18-25(30(5,6)23-14-10-9-11-15-23)27(20-22)33-28(32)26-21-24-16-12-13-19-31(24,26)34-35(7,8)29(2,3)4/h9-11,14-15,22,24-27H,12-13,16-21H2,1-8H3/t22-,24+,25-,26+,27-,31-/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]1C[C@H]2[C@@]1(CCCC2)O[Si](C(C)(C)C)(C)C)C(c1ccccc1)(C)C # Smarts: Unknown # Reference code: ITIJAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.76644073 21.84764664 22.07153013 C 13.97038608 20.89921624 22.45840568 C 14.44086964 21.12016852 23.91836872 C 15.17672599 21.14687014 21.53697200 C 13.47237742 19.44505610 22.37658339 C 12.43932515 19.01000690 23.22542137 C 11.95863531 17.70352474 23.17803559 C 12.50485863 16.78455903 22.27955235 C 13.53358926 17.19485499 21.43468187 C 14.00828025 18.50836708 21.48383735 H 10.39817985 21.87384986 19.47787872 H 11.80311079 20.34652923 20.83550065 H 12.79756317 21.47521075 19.92738700 H 12.02241971 21.75884752 22.88292701 H 13.60241051 21.11996285 24.62618298 H 14.96386246 22.07265985 24.03638961 H 15.12543340 20.31200886 24.21008780 H 15.54568440 22.17273349 21.65188452 H 14.94268266 20.99782728 20.47454771 H 16.00895370 20.47779426 21.79439250 H 11.99267894 19.70461452 23.93726064 H 11.15410010 17.40074118 23.84887909 H 12.13229470 15.76109222 22.24145548 H 13.97354928 16.49168645 20.72686662 H 14.80745002 18.79862918 20.80450880 H 17.08496294 21.64663559 25.70310553 H 17.51801812 21.54500920 27.41784665 Si 18.41278566 24.28429894 24.91163361 O 17.20685316 25.27204482 25.51597569 O 15.00668438 25.27802938 22.05431440 O 13.64079993 23.84798278 23.18345165 C 15.36234851 26.85588570 25.92186847 C 15.77904493 28.27091379 26.30787763 C 16.38149779 29.07065282 25.14593444 C 17.44105186 28.24534609 24.40796630 C 16.80186168 26.99117651 23.80717298 C 16.22081795 26.06486372 24.88768993 C 14.90029826 25.31859563 24.49126574 C 14.11587466 26.54417997 25.05294930 C 14.56667522 24.84396000 23.10308178 C 13.09518012 23.34126032 21.92880072 C 11.86049907 24.18280182 21.59910963 C 11.15557664 23.72915083 20.31638536 C 10.83875962 22.23427405 20.42025475 C 9.91174814 24.57150388 20.02978356 C 17.88286990 23.42086535 23.32656501 C 18.69442554 23.02054117 26.31950706 C 17.38869848 22.24381081 26.57433146 H 15.30485146 26.22718896 26.82254560 H 14.92261223 28.80552101 26.74875602 H 16.81080141 30.00837381 25.52779406 H 15.59339728 29.36120647 24.43073625 H 17.90231126 28.84191408 23.60748511 H 18.25206320 27.96854571 25.10162002 H 16.00642369 27.29292110 23.11228178 H 17.51292488 26.42653324 23.19036567 H 14.77380589 24.47952367 25.18807462 H 13.94151004 27.29725789 24.27329318 H 13.17223400 26.33319538 25.56759735 H 13.85737359 23.49719576 21.15224968 H 12.16843163 25.23541260 21.51431750 H 11.15876513 24.11927874 22.44843495 H 11.86233387 23.86548907 19.47731769 H 10.06965238 22.08287270 21.19844489 H 10.16101974 25.63755171 19.93361416 H 9.17439536 24.47342802 20.84091825 H 9.42340066 24.25604717 19.09707732 H 19.81735421 25.99143412 23.75089820 H 17.59623310 24.13806205 22.54649611 H 17.02833997 22.75479164 23.49682145 H 18.70697149 22.80966465 22.93249885 H 16.55809566 22.91781059 26.82614068 C 19.10005037 23.76528710 27.60556464 H 16.53548697 28.19496705 27.10599141 H 18.33647419 24.49439827 27.90945311 H 19.23037858 23.05087439 28.43596894 H 19.97099805 21.29803652 26.72996601 H 19.55549595 21.46532715 25.01616635 C 19.96810237 25.29412864 24.58594759 C 19.80768772 22.03279350 25.92375387 H 20.24910745 25.88453905 25.46815356 H 20.81597750 24.64479041 24.32648447 H 20.05155929 24.30358664 27.48804362 H 20.76845138 22.53801454 25.74849800 NAME = C31H33NO8S:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C31H33NO8S/c1-30(2,3)40-29(35)32-22-23(33)24(34)27(32)31(28(22)41(36,37)21-17-11-6-12-18-21)38-25(19-13-7-4-8-14-19)26(39-31)20-15-9-5-10-16-20/h4-18,22-28,33-34H,1-3H3/t22-,23+,24+,25-,26-,27+,28+/m1/s1 # SMILES : O=C(N1[C@@H]2[C@@H]([C@@H]([C@H]1[C@]1([C@H]2S(=O)(=O)c2ccccc2)O[C@@H]([C@H](O1)c1ccccc1)c1ccccc1)O)O)OC(C)(C)C # Smarts: Unknown # Reference code: ITOFON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.38556517 29.52153671 25.39844363 H 15.63216293 30.01452180 26.93139015 C 15.35845300 27.28643899 26.64876061 H 15.45189455 26.24607025 26.98531283 H 14.47382329 27.72753052 27.12556124 H 20.83876685 23.28535440 25.36200524 S 19.15354202 26.10405121 21.72139572 O 19.89030111 29.20193555 23.72402949 O 21.48220052 27.98827956 22.63524044 O 17.89364963 25.37440694 21.76955298 C 20.45794191 27.90988292 23.61852410 C 19.27455363 26.92304550 23.34046618 C 18.96160269 27.77129088 26.35468907 O 20.38773771 25.40457954 21.39905454 C 18.96648233 27.47100849 20.58011595 C 19.31031043 25.97400438 24.57730405 N 19.76041711 26.90844720 25.62232180 C 20.40753673 31.45022419 22.99529887 C 20.94734181 30.12632113 23.45188412 C 23.68838266 30.72291133 21.53740321 C 23.22054910 29.68691455 22.35470671 C 20.99693176 27.36190566 24.98032171 C 19.26905496 31.51666819 22.18306432 C 21.75078228 29.37122832 22.35446477 C 17.73583817 28.12756178 20.49538405 O 20.41096572 24.11433692 25.62248264 C 20.65202763 33.85548960 22.82152144 C 21.73036812 26.02082892 24.72655001 C 24.11893272 29.02327369 23.19830104 C 21.09334322 32.62634983 23.31377471 C 20.04993531 27.84855485 19.78688438 C 18.68079151 29.59387890 18.82068836 C 17.59932901 29.19682861 19.61131517 C 19.89920588 28.91678624 18.90191855 C 25.03107068 31.09939687 21.56966447 C 20.51775863 25.02389247 24.52113724 C 19.51544708 33.91789219 22.01417761 C 25.46332879 29.39324459 23.22276537 C 18.82386648 32.74529588 21.69956566 O 22.55886980 25.63301957 25.80099839 H 21.98258777 25.12225716 26.40334865 H 21.31871014 29.62021230 21.37185625 H 18.34497276 27.50465296 23.39607811 H 21.57960605 30.25880375 24.34733779 H 18.36210604 25.48312332 24.79650036 H 21.56163000 28.08429020 25.57396573 H 23.76859202 28.20510035 23.82581759 H 16.89522304 27.79137828 21.10119776 H 18.73303635 30.60100453 21.93830858 H 20.58605002 24.48274758 23.57203413 H 22.35173990 26.08041671 23.82542934 H 20.98962706 27.30648310 19.87492599 H 18.57095819 30.43274126 18.13386888 H 22.99080921 31.24086033 20.87720613 H 19.16598866 34.87823220 21.63518777 H 21.19353669 34.76654215 23.07566335 H 20.73769665 29.22122257 18.27611672 H 16.64518500 29.71767963 19.53597960 H 17.93242045 32.78807935 21.07315816 H 25.38268067 31.90881252 20.92986183 H 21.98013846 32.57681457 23.94691721 O 17.66937002 27.35915582 26.28488144 O 19.39802739 28.71887499 26.98383244 C 16.60744800 28.08788274 27.01574980 C 16.86768101 28.03033787 28.52229049 H 17.00099030 26.99020546 28.84766746 H 16.00353215 28.44598892 29.05809126 H 17.75861030 28.60407890 28.79585517 C 16.50887941 29.52179451 26.48979018 H 17.40206923 30.10201034 26.74139957 C 25.92270390 30.43375950 22.41246955 H 26.15562622 28.86382872 23.87730163 H 26.97403984 30.72022337 22.43325978 NAME = C11H14O3(3):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H14O3/c12-10-5-8-9(14-10)4-6-2-1-3-7(6)11(8)13/h2,7-9,11,13H,1,3-5H2/t7-,8+,9+,11+/m1/s1 # SMILES : O=C1O[C@@H]2[C@H](C1)[C@@H](O)[C@H]1C(=CCC1)C2 # Smarts: Unknown # Reference code: BIFXUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 52.42910316 47.99847059 49.17201687 O 53.91378306 49.35817918 48.14817387 C 51.50577654 47.44210586 52.12867888 C 50.89213117 47.05254569 50.82683339 C 51.10458665 48.13212547 49.76412018 C 51.04562050 49.60019150 50.24339543 C 51.68212746 49.84479676 51.63201375 C 51.85716639 50.28835767 49.14350519 C 52.87442113 49.22636707 48.74206755 H 49.80065622 46.93584330 50.94854002 H 51.27749489 46.09510458 50.45221328 H 50.37702505 47.98426884 48.94762132 H 49.99823613 49.93946363 50.27854283 H 52.77684755 49.74232877 51.54905493 H 51.24794694 50.52606106 48.25752118 H 52.35630368 51.21040911 49.45981373 C 51.19573767 48.82072863 52.66901587 C 51.93228412 48.86378999 54.03012282 C 52.88617241 47.63860995 54.04101201 C 52.43686011 46.81951825 52.86165037 H 50.10463240 48.96510031 52.79474534 H 50.54419084 51.33144654 52.21566785 H 51.20439891 48.78124741 54.84724983 H 52.46044280 49.81484010 54.17224267 H 53.94237291 47.93350143 53.92270070 H 52.83514988 47.08129483 54.98855121 H 52.87114341 45.85057784 52.61289938 NAME = C16H14O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H14O3/c1-10-14(9-19-16(10)18)15(17)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-15,17H,1,9H2/t14-,15+/m0/s1 # SMILES : O=C1OC[C@@H](C1=C)[C@@H](c1cccc2c1cccc2)O # Smarts: Unknown # Reference code: IVIMOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.71931946 47.32103910 58.67569142 H 58.87969047 47.04025165 59.30985885 C 59.55417660 47.28217767 57.30668434 H 58.59549263 46.97835309 56.88643292 C 60.61793404 47.62899743 56.44572379 H 60.47614779 47.59547095 55.36579786 O 58.17926115 49.00464464 64.05313478 O 60.52356463 47.12398208 62.95778573 C 59.07776880 48.66282898 61.83973540 C 60.05344425 47.46542966 61.65356512 H 59.44860643 46.62933650 61.25544689 C 57.92588930 48.31477350 62.81079278 H 56.95263226 48.65438100 62.42813398 H 57.87220857 47.24319663 63.03820682 O 59.51987998 50.65928723 64.81072884 C 59.18137538 49.93182106 63.90854561 C 59.69738097 49.85788613 62.50891791 C 60.53331064 50.77565671 62.01434486 C 61.17305569 47.77250335 60.67644735 C 60.95547735 47.70833515 59.26196968 C 61.83231590 48.00432594 56.97620292 H 62.66258707 48.27073342 56.32041145 C 62.03638542 48.05572108 58.37923147 C 63.28680834 48.44501190 58.92435804 H 64.09782748 48.70598619 58.24311985 C 63.47093508 48.49155584 60.28654043 H 64.43191220 48.79324659 60.70270303 C 62.41162687 48.15763546 61.15789665 H 62.55843792 48.21688580 62.23539342 H 61.06274541 46.32142257 62.88290893 H 60.88509485 50.74838957 60.98438506 H 60.87988578 51.58482203 62.65797190 NAME = C27H36N2O7:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C27H36N2O7/c1-6-18(7-2)16-35-24-15-21(27(31)34-5)10-12-22(24)28-26(30)20-11-13-23(29(32)33)25(14-20)36-17-19(8-3)9-4/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,28,30) # SMILES : CCC(COc1cc(ccc1NC(=O)c1ccc(c(c1)OCC(CC)CC)N(=O)=O)C(=O)OC)CC # Smarts: Unknown # Reference code: IWOPEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.87396420 38.69894575 19.27070065 C 37.81641892 38.44587071 20.65088779 C 37.78766536 37.86442697 23.42454702 C 38.05979609 37.38614676 24.84658953 C 37.25264445 38.23415737 25.84938075 C 35.73204403 38.07340182 25.76642421 C 37.26143499 39.96366727 18.79141338 H 37.32903221 39.18372143 21.28298477 H 36.70852113 37.92610223 23.21648383 H 37.70535355 36.34134756 24.92145481 H 37.52613344 39.29583447 25.72433424 H 37.57448176 37.96317307 26.86440124 H 35.31550523 38.44458339 24.82070242 H 35.43901690 37.01833140 25.86642048 H 35.23875140 38.63023933 26.57383491 O 36.72052661 40.78855833 19.50867952 C 36.79307521 41.31682391 16.91490877 H 35.71910740 41.36290683 17.13495681 H 37.28136927 42.19969142 17.34633251 H 36.96274415 41.27284440 15.83546986 O 41.22826867 28.68922395 23.52575855 O 42.68808291 29.95713120 24.55257516 O 41.47980605 32.34771554 24.80698612 O 40.29100884 33.98212550 19.13456578 O 38.38301519 36.94463462 22.49479405 N 41.77990023 29.77239395 23.74183676 N 39.49294972 35.19401258 20.92075002 C 41.32925087 30.91812764 22.93475166 C 41.03073073 30.68289531 21.59616948 C 40.64815430 31.73111046 20.77234413 C 40.51560139 33.01955447 21.30400394 C 40.78900963 33.25207724 22.65831432 C 41.21129941 32.20978700 23.49850511 C 41.30247400 33.62190283 25.44855773 C 41.69531284 33.44596802 26.91378089 C 43.16980981 33.02684382 27.07337364 C 44.18910601 33.98720022 26.45836190 C 40.76759589 32.46610082 27.65763692 C 39.29561385 32.87722724 27.72113970 C 40.10184232 34.10084416 20.34157548 C 38.98459753 36.33878043 20.30447374 C 39.03987958 36.60233845 18.93037004 C 38.48923613 37.77579850 18.42065505 C 38.36953385 37.28445689 21.16842377 C 39.57305603 37.40426966 25.13567193 C 39.97540337 36.86944156 26.51031198 H 41.11538987 29.66560845 21.21901741 H 40.44743407 31.57630793 19.71471934 H 40.72007379 34.25585165 23.07363647 H 41.93833698 34.37683877 24.95864321 H 40.25300331 33.94236345 25.34611150 H 41.57445223 34.44519905 27.36875823 H 43.30291014 32.02215710 26.64512387 H 43.36899728 32.92956312 28.15174729 H 44.13288025 34.00636363 25.36111583 H 44.04783008 35.01696467 26.82010590 H 45.21232271 33.68539964 26.71728510 H 40.85800554 31.47146312 27.19551723 H 38.82705672 32.91212194 26.72733096 H 39.17199999 33.86758368 28.18375179 H 39.51334242 35.87570644 18.27827590 H 38.53638914 37.97158451 17.35222261 H 38.22510236 38.86717776 23.27637023 H 39.94491369 38.43622253 25.01726681 H 40.07819083 36.81535924 24.35517796 H 39.66974928 37.53744345 27.32581735 H 39.52411358 35.88640968 26.70558926 H 41.06530008 36.75481262 26.58001138 H 39.30857553 35.15703357 21.91916628 H 41.15434637 32.35755136 28.68258748 H 38.71681154 32.16138163 28.31944757 NAME = C18H16FN3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16FN3/c1-2-3-10-22-17-11-13(12-20)4-9-16(17)21-18(22)14-5-7-15(19)8-6-14/h4-9,11H,2-3,10H2,1H3 # SMILES : CCCCn1c(nc2c1cc(C#N)cc2)c1ccc(cc1)F # Smarts: Unknown # Reference code: IWOWIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.86459389 47.29725434 46.83312075 H 33.91749184 46.93529730 46.43616778 C 34.94745616 47.86784151 48.09383222 H 34.05911175 47.96122205 48.71563149 C 39.11326389 45.68397674 40.79254769 C 39.91256798 45.51501618 41.91637685 H 40.90384905 45.07684085 41.81560844 C 37.33739801 46.58443361 42.11801120 H 36.33166707 46.98899029 42.21498186 C 37.82688332 46.20809332 40.87256109 H 37.22884987 46.31642679 39.96938531 F 39.59884605 45.31822425 39.58280248 C 39.40935282 45.89781459 43.15809683 H 40.01979045 45.72174164 44.04150300 C 38.12208097 46.44829298 43.27775711 C 37.52114820 46.84552893 44.55533178 C 37.26799381 47.67117553 46.59886459 C 36.18284520 48.34494942 48.60426475 C 37.36904383 48.25247319 47.85789561 H 38.30573237 48.62312451 48.27015147 C 36.22456814 48.92806636 49.90513175 C 39.59672079 47.87823793 45.67860251 H 39.97303711 47.95574215 44.65073107 H 39.60207263 48.89810735 46.09313737 C 40.49241754 46.96237842 46.51762659 H 40.11459744 46.92416124 47.55106493 H 40.41866818 45.93127821 46.13596286 C 41.95327859 47.41793831 46.51277757 H 42.01312944 48.45485115 46.88188236 H 42.32145655 47.44660999 45.47379833 C 42.86157511 46.52177862 47.35513070 H 43.90186947 46.87123342 47.33056399 H 42.54144533 46.50461449 48.40644489 H 42.85045455 45.48501701 46.98964948 N 36.22568306 46.69952161 44.80577406 N 38.20767637 47.43678244 45.61150688 N 36.26094955 49.40456415 50.96869416 NAME = C22H22N2O3(3):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H22N2O3/c1-4-27-21(25)14-19-13-20(23-17-9-5-15(2)6-10-17)22(26)24(19)18-11-7-16(3)8-12-18/h5-14,23H,4H2,1-3H3/b19-14+ # SMILES : CCOC(=O)/C=C/1\C=C(C(=O)N1c1ccc(cc1)C)Nc1ccc(cc1)C # Smarts: Unknown # Reference code: IYIJAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.46837510 31.78488910 33.95850039 C 21.71933939 30.98425299 34.82325369 C 20.80987348 30.06644847 34.30361469 C 20.61568139 29.93533589 32.92186444 C 21.37937696 30.74555741 32.07072738 H 21.25902118 30.65367254 30.99030546 C 22.30450809 31.65566082 32.57654199 H 22.90746063 32.26455520 31.90383891 C 19.60221850 28.96872238 32.36978829 H 19.87290666 28.63454833 31.36027528 H 19.50225392 28.08174278 33.00827499 H 18.60809864 29.43681171 32.30378341 O 24.87442281 31.20771892 35.56067985 C 24.53532051 32.33446949 35.22395678 H 21.85997590 31.07761588 35.89889427 H 20.23619465 29.44024852 34.98843941 O 23.15874844 37.04088294 33.91617313 O 21.19127618 36.56784969 32.86976118 C 23.39464931 34.11148132 34.33431688 C 24.56571454 34.65163122 34.98548603 C 22.38201047 34.76713021 33.69653746 H 21.54953386 34.20251612 33.28352003 C 22.33691763 36.21660794 33.53772224 C 21.01696705 37.98558374 32.64597325 H 21.01857555 38.50188879 33.61716406 H 21.87725329 38.36416908 32.07468826 C 19.71176378 38.17605108 31.90248891 H 19.54397304 39.24486818 31.71386191 H 19.72690343 37.65631667 30.93579620 H 18.86405524 37.79434449 32.48600831 N 26.39935118 33.44023143 36.24649870 H 24.75089292 35.71573726 35.00047282 C 25.26373131 33.60846300 35.52870984 H 26.47010625 36.16597925 35.91494640 H 26.56359737 32.45550662 36.46491086 C 27.34826465 34.34877709 36.71288052 C 27.28504132 35.73066579 36.48403323 C 28.28323660 36.56359373 36.98980789 H 28.21277798 37.63536023 36.79840731 C 29.36242777 36.06875141 37.72815725 C 29.41212672 34.68228438 37.94783794 H 30.23909956 34.25678816 38.51874164 C 28.43003982 33.83670295 37.45384812 H 28.49211011 32.76264834 37.63844591 C 30.43165332 36.97814014 38.27110373 H 31.42644423 36.69676806 37.89608710 H 30.25042112 38.02210986 37.98810691 H 30.47759226 36.93220876 39.36910538 NAME = C9H8N2O3:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H8N2O3/c1-5-7(9(13)14-2)3-6(4-10)8(12)11-5/h3H,1-2H3,(H,11,12) # SMILES : COC(=O)c1cc(C#N)c(=O)[nH]c1C # Smarts: Unknown # Reference code: YUZYIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.59576083 31.66807216 21.19125984 N 27.68228358 30.29626902 17.15771182 O 25.88186418 27.22654413 18.16379679 C 25.46661197 29.60175423 18.29775406 C 25.18982119 28.18148156 18.48276021 C 26.68692527 29.97436980 17.67004950 N 23.93970613 27.95930654 19.12103704 O 22.80336137 32.53494778 19.55002416 O 21.31969426 31.01716333 20.34443818 C 21.80384777 28.29970075 20.18941062 C 23.03221131 28.87161125 19.55024098 C 23.33342273 30.22050008 19.35489693 C 24.56218712 30.54803421 18.72410570 C 22.48769951 31.37556220 19.74506556 C 20.47835840 32.12350694 20.73384995 H 23.73937972 26.96944594 19.25393134 H 20.90181991 28.61176244 19.65035450 H 21.84729751 27.20393640 20.20282170 H 21.69411659 28.66230165 21.21804306 H 24.77640715 31.60693353 18.58236701 H 20.99811036 32.76824591 21.45256127 NAME = C8H9NO3(3):GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H9NO3/c10-8-4-5-3-6(9-11)1-2-7(5)12-8/h1-2,5,7,11H,3-4H2/b9-6-/t5-,7-/m0/s1 # SMILES : O/N=C/1\C[C@H]2CC(=O)O[C@H]2C=C1 # Smarts: Unknown # Reference code: BIGQAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 8.10275340 26.46992524 24.50585519 H 6.45720028 27.27831107 24.16997525 O 11.96339295 26.32493112 29.60833495 O 12.58035587 26.45248410 27.44146155 C 9.28050417 26.69865574 24.99739491 C 9.75755033 28.02020169 25.53768684 C 10.87176899 27.87143547 26.57810774 C 10.44677622 27.32940372 27.94659453 C 11.70066237 26.65435167 28.48084371 C 11.97317820 26.86815310 26.17820172 C 11.44794154 25.65427167 25.47227907 C 10.20435103 25.57928772 24.96293342 H 9.65786017 26.56499790 27.86460969 H 10.09573973 28.09243023 28.64914009 H 12.78476475 27.33846471 25.60291450 H 12.12415105 24.80058015 25.41321604 H 9.84537307 24.66650765 24.48661709 H 10.12113003 28.62029430 24.68628438 H 8.91206905 28.57978566 25.95725524 H 11.34352286 28.85367265 26.72722006 NAME = C38H30O8:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C38H30O8/c1-21(39)43-35-29-17-9-5-13-25(29)33(26-14-6-10-18-30(26)35)37(45-23(3)41)38(46-24(4)42)34-27-15-7-11-19-31(27)36(44-22(2)40)32-20-12-8-16-28(32)34/h5-20,37-38H,1-4H3/t37-,38+ # SMILES : CC(=O)O[C@H](c1c2ccccc2c(c2c1cccc2)OC(=O)C)[C@H](c1c2ccccc2c(c2c1cccc2)OC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: JARYEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.76237666 28.97024228 21.39039944 H 18.48831532 29.61521074 24.87974380 H 18.30414551 29.32933651 27.32607897 H 17.01410769 29.33330016 22.10775685 H 17.96949521 29.79261093 20.69462549 H 17.36389449 28.10713779 20.85188462 C 25.16835000 26.28746141 26.78262230 C 25.06131061 26.03002677 28.17163281 C 23.81355607 26.00628723 28.87182276 C 23.75145573 25.78639669 30.22493338 C 24.93274239 25.57801942 30.98244782 C 26.15208880 25.56886483 30.35720980 C 26.25476875 25.78133961 28.95123532 C 27.48946241 25.77918002 28.29478074 C 27.61251351 25.91288151 26.90761415 C 28.87773826 25.84153818 26.25557103 C 28.97663656 25.99373009 24.89676375 C 27.80984217 26.21282436 24.12127285 C 26.57582662 26.29026342 24.71648649 C 26.41883608 26.15879132 26.13164639 C 23.98285987 26.89516466 26.07598976 O 23.58564341 26.19809948 24.86719285 C 22.32849728 25.64309893 24.87696157 O 21.63489582 25.56479189 25.86794753 C 21.93728439 25.20486330 23.49624312 O 28.65426538 25.57404274 29.04609913 O 19.46182417 27.45637591 22.22662574 H 22.88141061 26.11553838 28.32202506 H 22.78071651 25.75402619 30.71929489 H 27.06042317 25.38066162 30.92638730 H 27.89231172 26.31131964 23.03897851 H 25.69344325 26.42118177 24.09608515 H 22.81194519 25.00234590 22.87036985 H 21.35687495 26.01942063 23.03590707 H 21.28853711 24.32577897 23.55886729 H 23.11307333 26.88896079 26.73260280 H 24.86642153 25.40695228 32.05661904 H 23.38703427 29.85704555 19.67847406 C 23.08509740 28.97653540 24.95246995 C 23.19213913 29.23397004 23.56345971 C 24.43989463 29.25770860 22.86327160 C 24.50199708 29.47759914 21.51016112 C 23.32071180 29.68597819 20.75264514 C 22.10136458 29.69513395 21.37788149 C 21.99868232 29.48265811 22.78385555 C 20.76398761 29.48481769 23.44030822 C 20.64093425 29.35111546 24.82747454 C 19.37570850 29.42245818 25.47951577 C 19.27680817 29.27026626 26.83832289 C 20.44360147 29.05117274 27.61381558 C 21.67761789 28.97373418 27.01860380 C 21.83461048 29.10520577 25.60344408 C 24.27058669 28.36883418 25.65910532 O 24.66779864 29.06590323 26.86790159 C 25.92493668 29.62092225 26.85812932 O 26.61854436 29.69921529 25.86714688 C 26.31615475 30.05914441 28.23885066 O 19.59918596 29.68995644 22.68898819 O 28.79162905 27.80762458 29.50845534 H 25.37203920 29.14845703 23.41307066 H 25.47273701 29.50996878 21.01580095 H 21.19303128 29.88333854 20.80870274 H 20.36113032 28.95267750 28.69610981 H 22.56000034 28.84281597 27.63900642 H 25.44149459 30.26164360 28.86473157 H 26.89657926 29.24459040 28.69917556 H 26.96488960 30.93823858 28.17622998 H 25.14037442 28.37503884 25.00249391 C 29.24028321 26.69171047 29.61166284 C 30.49107907 26.29376019 30.34468005 H 29.76513224 25.64878520 26.85534169 H 29.94929841 25.93465909 24.40900614 H 31.23934445 25.93069717 29.62732153 H 30.28396187 25.47139558 31.04045919 H 30.88956487 27.15686677 30.88318883 NAME = C11H14O2S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1 # SMILES : C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C # Smarts: Unknown # Reference code: BIHKIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.03676503 27.11456514 39.58681177 C 19.82099298 27.76595041 38.69836782 C 21.00275988 28.56820560 39.21064554 C 21.12156692 29.94300320 38.59241625 C 20.16119360 30.87452730 38.35593591 C 20.57768370 32.11562074 37.70272806 C 19.78205888 33.14833914 37.37816414 C 17.89125682 26.20942014 39.27001529 O 19.64596852 27.68647369 37.35924458 C 22.29616196 27.76761142 38.92231691 C 18.71862703 30.72155337 38.74504308 H 18.71200210 33.15200614 37.58470666 H 16.98811325 26.52482590 39.81008999 H 17.68178166 26.20163521 38.19461485 H 20.16608364 28.40222354 36.94583215 H 22.24098835 26.77389615 39.37990295 H 22.44605013 27.64998497 37.83844574 H 18.42019507 31.54661616 39.40735218 H 18.06431053 30.76424993 37.86201290 H 18.52152048 29.78581044 39.27306191 S 20.74670353 28.62283732 41.04124552 C 19.37436685 27.42470690 40.97734438 O 18.82742954 27.00859234 41.97995092 H 22.14164475 30.20946459 38.30181956 H 21.64336701 32.18255842 37.46492604 H 23.16546282 28.29593053 39.33266119 H 20.18740494 34.03340533 36.89053397 NAME = C11H12N2O2(3):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H12N2O2/c1-8(2)13-11(14)9(7-12)6-10-4-3-5-15-10/h3-6,8H,1-2H3,(H,13,14)/b9-6+ # SMILES : N#C/C(=C\c1ccco1)/C(=O)NC(C)C # Smarts: Unknown # Reference code: ZAMJOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.91685167 35.19693123 26.77709449 C 25.44501157 39.07487391 25.25735576 C 26.34916834 39.84394361 24.54150490 C 25.78402031 41.13583087 24.41741865 C 24.57229535 41.08842955 25.05963765 C 25.38105618 37.73603926 25.72227953 C 26.29770620 36.73537460 25.57101520 C 25.97216651 35.38806872 26.17345352 H 26.21265939 41.99688253 23.91788671 H 23.79233562 41.82172248 25.22650785 H 24.48327700 37.45068058 26.27745984 H 25.71124845 32.88015168 26.56280799 N 26.92003616 34.43061712 25.98420559 N 28.54786073 37.00185052 24.32964498 C 26.79258667 33.07332925 26.51490701 C 27.44946499 32.08733671 25.54974363 C 27.52322578 36.90799159 24.88514989 H 27.78043176 34.68503538 25.50662506 H 27.30404932 39.50568755 24.15639513 H 28.52874850 32.28206697 25.45474463 H 26.99934249 32.14955760 24.55076901 H 27.33255971 31.05955335 25.91603138 C 27.36429254 32.97840534 27.93499394 H 26.86514030 33.69474049 28.59879596 H 28.44304382 33.19114164 27.93902708 H 27.21379740 31.96989363 28.34354816 NAME = C31H34O8:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C31H34O8/c1-6-35-23(32)15-16-38-28-21-14-11-19(5)17-22(21)24(30(33)36-7-2)29-25(28)26(31(34)37-8-3)27(39-29)20-12-9-18(4)10-13-20/h9-17,24,26-27,29H,6-8H2,1-5H3/b16-15+/t24-,26+,27+,29+/m1/s1 # SMILES : CCOC(=O)[C@@H]1[C@@H](O[C@@H]2C1=C(O/C=C/C(=O)OCC)c1c([C@H]2C(=O)OCC)cc(cc1)C)c1ccc(cc1)C # Smarts: Unknown # Reference code: JEKHUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.73475963 22.76640924 30.86113790 H 17.64736888 24.49754687 31.62308117 H 18.13733533 23.34387340 32.87553917 H 17.84138458 22.15174431 30.68833676 O 24.83916622 28.38333027 30.13810761 O 27.30354748 26.28000243 31.22558361 O 28.17180323 28.28167792 31.85507486 O 19.66101778 24.55738836 32.14551125 O 22.11233340 26.64012609 29.95919917 O 20.49903924 28.23620685 29.82422306 C 24.72151893 27.64477650 31.35950015 C 25.87951273 27.91319267 32.32614121 C 25.56112313 27.30443826 33.68954247 C 23.19283006 27.88773397 33.27464413 C 23.41456320 28.06967318 31.96433799 C 22.59570009 28.75802721 30.92333842 C 23.73862062 29.28912755 29.97894436 C 27.17391229 27.37342621 31.73513982 C 29.45919447 27.87209843 31.31611218 C 20.82745327 26.33576669 33.06850408 C 19.53453997 25.65445175 32.95680278 C 21.59662924 27.86944310 30.18174160 C 21.28115465 25.73169719 29.18712175 C 21.92215801 24.36410847 29.25866865 C 23.36206297 29.41068979 28.52436937 C 23.62123671 28.38163931 27.61563419 C 23.19859634 28.48952053 26.29061273 H 24.72121721 26.56899752 31.10434478 H 25.98475887 29.00453202 32.44968513 H 29.32752544 27.62827126 30.25290862 H 29.77683080 26.95340369 31.82965412 H 24.16331323 27.50064262 27.95501631 H 23.41660093 27.67913444 25.59256224 H 22.01226938 29.59264141 31.32789234 H 21.69229092 25.88600937 32.58720181 H 21.22683479 26.11759091 28.15858676 H 20.26921293 25.74004523 29.61185297 H 19.55363282 22.10200317 31.16602099 H 19.01086642 23.24001687 29.91033124 H 21.92844165 23.98950478 30.28981663 H 21.35178440 23.65478631 28.64411961 H 22.95333482 24.38804470 28.88322213 O 21.99643722 28.29363049 33.87829898 O 18.48253354 25.98383948 33.47776598 C 26.55033488 26.79086484 34.52015284 C 26.26224206 26.28748682 35.79927718 C 24.93593608 26.32528174 36.23880543 C 23.92814560 26.84132611 35.42734546 C 24.22112844 27.32836324 34.14873745 C 27.35843290 25.71547818 36.65639279 C 20.89717238 27.51588124 33.70949196 H 27.58509146 26.77434757 34.17310664 H 24.68520420 25.94409917 37.22950067 H 22.89983505 26.86442973 35.78497932 H 20.02219222 27.96969483 34.17417016 H 28.19732074 26.41864485 36.75662663 H 27.76364097 24.79248778 36.21577696 H 26.99637504 25.47426112 37.66293637 C 22.50527489 29.61742975 25.83633119 C 22.02924136 29.72335924 24.41181418 C 22.25948397 30.64877573 26.75450994 C 22.68465732 30.54994782 28.07566422 H 24.02474209 30.28615614 30.36258776 H 21.72793577 31.54404991 26.42742928 H 22.48015062 31.36654614 28.77070922 H 30.09169454 29.92052854 31.01044924 H 20.93163356 29.67170355 24.35696275 H 22.32944027 30.67772481 23.95715152 H 22.43186293 28.91238636 23.79261205 C 30.42835520 29.01388711 31.52895655 H 30.54092995 29.24658828 32.59565112 H 31.41513919 28.73988910 31.13281656 NAME = C25H39NO6:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C25H39NO6/c1-6-26-12-21(2)8-7-17(29-4)25-15-9-14-16(28-3)10-22(18(15)19(14)30-5)23(20(25)26,32-13-31-22)11-24(21,25)27/h14-20,27H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25-/m1/s1 # SMILES : CO[C@H]1C[C@@]23OCO[C@]43C[C@]3([C@@]5([C@@H]6C[C@H]1[C@@H]([C@H]26)OC)[C@@H]4N(CC)C[C@]3(C)CC[C@@H]5OC)O # Smarts: Unknown # Reference code: JELPEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.90581220 30.35739390 29.57740324 H 40.10441700 31.46592165 28.28519403 H 39.07496923 32.91899645 28.40430349 N 36.18381887 30.44337263 31.24697908 O 38.94554568 31.49538886 29.94818670 O 41.21702125 28.48670514 35.03023005 O 41.10700077 26.88924812 32.06273164 O 38.11317889 28.38818302 35.14268415 O 36.37170106 28.50391267 33.61620505 O 37.80675323 33.15828203 34.03488999 H 38.17447686 32.82687383 34.86653564 C 38.45451924 32.31886358 31.02515836 H 39.25537803 33.02975144 31.31173966 C 37.25039979 33.12236930 30.51152607 H 36.68607749 32.45491571 29.84822919 C 36.34567449 33.64633483 31.61557453 C 35.94762693 32.55261401 32.62093305 C 37.23479758 32.04528620 33.33259881 C 36.89988890 30.84054673 34.23506052 H 35.83368319 30.79184514 34.48104155 H 37.43301667 30.88011291 35.19323782 C 37.28306730 29.58693171 33.40917311 C 38.60401844 28.97346932 33.90441095 C 39.62080255 30.09078008 34.15320938 H 39.39956967 30.55774484 35.11975934 C 39.59808572 31.11889061 32.96227751 H 39.89348844 32.09257687 33.37757276 C 38.21708218 31.41115230 32.26669971 C 40.76388746 30.62720311 32.03519640 H 40.44372483 30.50466814 30.99902501 H 41.57425063 31.36911924 32.03862169 C 41.24905322 29.29912345 32.62495500 H 42.29509019 29.10221552 32.35407613 C 41.06103181 29.56638296 34.12854219 H 41.75391400 30.38308423 34.42315716 C 39.16444571 27.82678325 33.02669741 H 39.51062395 27.06757005 33.73837471 H 38.36173534 27.37297313 32.43125996 C 40.37380476 28.12455552 32.12901535 H 40.03904099 28.36892378 31.10250542 C 35.51775691 29.30106023 30.62625613 H 34.84486906 28.78305567 31.34064324 H 36.29985814 28.57536937 30.36158689 C 34.74517481 29.68187960 29.36399823 H 35.40710939 30.17764382 28.64159435 C 37.41020006 30.12047857 31.96357847 H 37.96827301 29.42443221 31.32644658 C 34.95689086 33.16619324 33.62068253 H 34.03685544 33.46407680 33.09749558 H 34.66801054 32.46749009 34.41667587 C 36.82650528 27.87088712 34.82432469 H 36.85033132 26.78263433 34.63732718 H 36.15680987 28.09911995 35.67095918 C 42.53826907 27.97216865 35.07222842 H 42.57648685 27.26844997 35.91163032 H 43.27816672 28.77603500 35.24523860 H 42.79873058 27.43550358 34.14488154 C 39.69239089 32.20837119 28.97961093 H 40.52757925 32.76630452 29.44372436 C 41.93956738 26.78816943 30.92209643 H 42.39085069 25.78937135 30.94502895 H 42.75133365 27.53856503 30.91554940 H 41.35849947 26.90077083 29.98815200 C 35.26470026 31.34231499 31.93828087 H 34.66378867 30.79327990 32.69664965 H 34.53836679 31.72825773 31.20614699 H 37.61392807 33.96428794 29.90330847 H 35.43687134 34.08417318 31.17393639 H 36.84172213 34.45487262 32.17295990 H 35.38590079 34.05818878 34.09145427 NAME = C35H36N4O6:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C35H36N4O6/c1-35(2)25-3-13-33-31(23-25)38-36-27-5-9-29(10-6-27)43-20-16-41-18-22-45-34-14-4-26(35)24-32(34)39-37-28-7-11-30(12-8-28)42-19-15-40-17-21-44-33/h3-14,23-24H,15-22H2,1-2H3/b38-36+,39-37+ # SMILES : CC1(C)c2ccc3c(c2)[N][N]c2ccc(cc2)OCCOCCOc2ccc1cc2[N][N]c1ccc(cc1)OCCOCCO3 # Smarts: Unknown # Reference code: JEMQAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.61273258 15.51605998 24.88918272 O 18.90231587 17.88587152 25.69791342 C 23.43712015 18.32743379 26.12592993 C 22.70102136 17.62183031 27.09924097 H 22.87478547 17.85288046 28.14942016 C 21.75287032 16.68631852 26.71644882 H 21.16511182 16.16789522 27.47314446 C 21.52725111 16.43179740 25.35131239 C 22.29482805 17.08733095 24.38241734 H 22.11238885 16.86369689 23.33223209 C 23.23469003 18.03341291 24.76889513 H 23.80766586 18.59382887 24.03047796 C 19.27865153 15.54171105 25.42262711 H 18.81231334 14.62057334 25.05021380 H 19.27959778 15.50920971 26.52341092 C 18.49897748 16.75478540 24.94163536 H 18.69762761 16.90654583 23.86619718 O 19.73198410 21.36083680 25.27083208 N 24.28615584 19.41564645 26.39076374 N 24.48142438 19.66568229 27.61803051 N 20.76876529 21.58992088 28.01877588 N 21.02638840 22.00699568 29.18931129 C 18.96754540 19.11430271 24.98352881 H 19.56934824 18.99712237 24.06393985 H 17.96100461 19.47314339 24.69852676 C 19.64368900 20.08799482 25.93498748 H 20.64755496 19.71826566 26.18235299 H 19.07445827 20.17316697 26.87082590 C 20.71905275 22.22575275 25.64906051 C 21.31013428 22.97085425 24.62237105 H 20.92859216 22.83285133 23.61133772 C 22.43323083 23.76647316 24.85377920 H 22.92988392 24.21833528 23.99570761 C 22.97307748 23.89202291 26.14295532 C 22.26488843 23.29903587 27.18179467 H 22.64214946 23.33890649 28.20166144 C 21.17878490 22.43451923 26.97807879 C 24.39313032 24.41873969 26.45849863 C 25.02110800 23.33049953 27.36216860 C 25.03671366 20.93036927 27.87454272 C 24.84833991 21.99548603 26.98869797 H 24.38763885 21.74260835 26.03528643 C 21.23795071 18.72043497 30.92308850 H 21.27258427 17.65857620 30.68439997 C 21.00800682 19.63602253 29.91048937 H 20.87928298 19.30493006 28.88199718 C 21.00501808 21.01664214 30.18385117 C 24.28801861 25.78434115 27.16363606 H 25.27959791 26.19408233 27.40405826 H 23.78341687 26.49981578 26.50113631 H 23.70344518 25.72153666 28.09059774 C 25.25167492 24.58536431 25.18980625 H 25.33450984 23.64704659 24.62632287 H 24.84156693 25.35586841 24.52153613 H 26.26648413 24.89498349 25.47229814 O 24.39916312 18.61309438 32.13123328 O 21.76437779 18.32680643 33.27971107 C 21.16992245 21.44968043 31.51004312 H 21.16998383 22.52150962 31.70812238 C 21.38692844 20.53424949 32.53015774 H 21.55363301 20.85768812 33.55665675 C 21.47113237 19.16825846 32.23371538 C 22.66380094 17.23703106 33.03145856 H 22.44600290 16.48823871 33.80435561 H 22.48123367 16.78039712 32.04892171 C 24.11657137 17.66559519 33.14457893 O 25.67488428 20.13024109 30.00699637 C 25.55368088 23.57025133 28.63288688 H 25.70979949 24.58967055 28.98395887 C 25.82701579 22.52104758 29.52104813 H 26.22406551 22.75863014 30.50560548 C 25.53317192 21.19793982 29.17684554 H 24.75499742 16.76349073 33.04636897 H 24.30261040 18.10499197 34.14417020 C 25.73242486 19.09720542 32.16965627 H 26.03787884 19.30271908 33.21410901 H 26.43167381 18.34805260 31.75254236 C 25.83414617 20.39542442 31.40056134 H 26.82363936 20.84493375 31.59925531 H 25.05054947 21.09264494 31.74130919 NAME = C18H20N2O3(3):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H20N2O3/c1-22-18(23-2)16(21)13-17(19-14-9-5-3-6-10-14)20-15-11-7-4-8-12-15/h3-13,18-20H,1-2H3 # SMILES : COC(C(=O)C=C(Nc1ccccc1)Nc1ccccc1)OC # Smarts: Unknown # Reference code: JEQJIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.45608550 40.44000373 52.96658096 H 36.96417728 40.47182425 51.99459202 H 37.45670035 42.58703564 53.18292519 O 38.77441592 43.93272812 59.59158264 O 36.48601549 42.50929399 60.82850807 O 37.46690075 40.64462373 59.76957048 N 38.67821022 42.85014200 55.47886905 H 38.79978325 43.62658674 54.83468489 C 38.72558221 40.38499139 55.45567192 H 39.24858107 40.35743294 56.40906271 C 38.42439420 39.19893951 54.78922182 H 38.70523084 38.25027901 55.24653672 C 37.78948786 39.21440140 53.54600973 C 37.73604888 41.63161382 53.63001483 C 38.36877559 41.61597355 54.88334563 C 38.76139547 43.18502602 56.80735937 C 38.25797476 42.39524990 57.84739143 H 37.75977907 41.46042867 57.62429883 C 38.29557670 42.83478718 59.19195594 C 37.66762602 41.94490886 60.28488977 H 38.36197693 41.91980584 61.14335270 C 37.09911264 39.69749139 60.76897562 H 36.13239323 39.94791167 61.23102740 H 37.02502301 38.72561586 60.26879943 H 37.86619681 39.64170569 61.56115036 C 35.46870999 42.80821454 59.87031598 H 35.23113108 41.93610987 59.24149793 H 34.58190748 43.08934574 60.44862016 H 35.75848860 43.65101507 59.22248097 N 39.30118517 44.39430531 57.11405502 H 39.18707659 44.57793787 58.14925883 C 39.71652429 46.69336327 56.54151997 H 39.04635144 46.97535895 57.35357066 C 40.34987081 47.66713101 55.77532661 H 40.17408695 48.71972819 55.99689430 C 41.19521975 47.30386054 54.72385043 C 40.80548532 44.96549011 55.23765380 H 41.03933486 43.91674631 55.06063251 C 39.92879766 45.32840177 56.27814697 H 41.68276970 48.06785990 54.11973953 C 41.41928193 45.95113956 54.46509469 H 42.09766548 45.65308559 53.66559708 NAME = C22H22N4S:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H22N4S/c1-3-14-26-20-19(15-25(2)22(26)17-10-6-4-7-11-17)21(24-16-23-20)27-18-12-8-5-9-13-18/h3-13,16,22H,1,14-15H2,2H3/t22-/m0/s1 # SMILES : C=CCN1c2ncnc(c2CN([C@@H]1c1ccccc1)C)Sc1ccccc1 # Smarts: Unknown # Reference code: JIYGAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.28964715 46.80554572 50.37450426 H 41.31894058 46.63241070 49.89333889 H 42.54313323 45.91272223 50.96188215 C 41.85740792 49.58294835 55.23520121 H 41.09482540 49.28589167 55.95538475 H 41.58792331 47.83186181 54.00092420 C 42.71873637 50.58179408 48.65230070 C 41.76015738 49.18169956 50.59132942 H 41.41349328 49.90203815 51.35062289 H 40.89250869 48.95364656 49.95484403 C 42.88252308 49.76165536 49.76832803 C 41.72056827 51.77442144 44.27338881 H 41.99519570 51.20643098 43.38452827 C 41.47126249 53.14623942 44.17953434 H 41.55060859 53.64988489 43.21623390 S 41.05543996 51.04424118 48.21336235 C 41.12083182 53.86965183 45.31962783 H 40.92847712 54.94037850 45.25217545 C 41.61275808 51.12396405 45.50047220 H 41.79984895 50.05426003 45.57971042 C 41.02597450 53.22702120 46.55539060 H 40.77017971 53.78660382 47.45418624 C 41.27142274 51.85378269 46.64509891 N 45.26542343 49.88148984 49.35296294 N 44.49824988 48.66034685 51.18399695 H 43.05321522 46.92347683 49.58184811 C 46.15546360 46.89185792 50.72205658 H 45.55072762 46.02228940 50.99872794 C 45.85503346 48.17703259 51.44798825 H 46.56302425 48.95594070 51.14280778 H 45.94630190 48.04268635 52.53712115 C 42.13911343 48.76147302 54.14616694 C 43.11512131 49.13013716 53.21083420 C 43.38903874 48.19252172 52.03482907 H 43.70744192 47.21990256 52.44413044 C 47.07611941 46.77933474 49.76384087 H 47.67399243 47.63753498 49.45357939 H 47.25715248 45.83435813 49.25176143 C 44.22496603 49.44173396 50.09485058 N 43.74070759 51.04875044 47.91617966 C 43.52124002 51.15770613 54.47651497 H 44.06201757 52.09640473 54.59704147 C 42.54859706 50.78630632 55.40332129 H 42.32707860 51.43067277 56.25401093 C 43.80536700 50.33139373 53.38592169 H 44.56275116 50.62895066 52.66163950 C 44.95216708 50.65628209 48.31570367 H 45.79304987 51.01946426 47.71784823 NAME = C18H16ClN3O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H16ClN3O2/c19-14-17-9-4-10-18(14,17)13-8-7-12(17)21-15(23)20(16(24)22(13)21)11-5-2-1-3-6-11/h1-3,5-8,12-14H,4,9-10H2/t12-,13+,14+,17-,18+ # SMILES : Cl[C@@H]1[C@]23[C@]1(CCC2)[C@H]1C=C[C@@H]3n2n1c(=O)n(c2=O)c1ccccc1 # Smarts: Unknown # Reference code: JONTEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.53537383 57.16868330 44.74339384 N 40.59449681 57.12476089 43.57718631 C 39.64300076 54.93465066 43.04732066 H 38.65483366 55.38385073 42.99261753 C 39.81635397 53.56714639 42.83890941 H 38.94882430 52.94878940 42.60989250 C 41.08606447 52.99360090 42.91524230 C 40.75411867 55.72882299 43.34890950 C 40.78866810 61.65867451 43.92828817 C 40.95167633 60.57704921 42.86057934 C 39.72696047 60.41243450 41.99764820 H 39.79125994 60.43432135 40.91249765 C 38.60676589 60.17926939 42.69449814 H 37.63079538 59.98585382 42.25589870 C 38.82160022 60.13327045 44.18544303 H 37.93653577 59.83538178 44.75571186 C 39.50000812 61.39014788 44.72977807 C 39.84442084 61.46456127 46.21207901 H 39.07933238 61.98540902 46.80412061 H 39.91704668 60.43669973 46.59552878 C 41.22299295 62.16994470 46.27983687 H 41.09378204 63.25040722 46.43386770 C 39.67584009 62.67267696 43.96034846 H 39.89702944 63.52412915 44.60142263 Cl 38.70782580 63.30362211 42.61453182 N 41.04673203 59.31022049 43.66906465 N 39.85642957 59.06171510 44.41022464 C 41.46406028 58.11622331 43.07484192 O 42.40744203 57.97840961 42.31986121 H 41.21547465 51.92501566 42.74587060 C 42.19000838 53.79596047 43.20891602 H 43.18574316 53.35757052 43.26965171 C 42.03031669 55.16167932 43.43255460 H 42.88942936 55.78957303 43.65731791 H 41.88658085 60.65816155 42.29784218 H 41.82326739 61.81132908 47.12501219 C 41.91888219 61.89673137 44.92197423 H 42.52269127 60.97941863 44.97510027 H 42.58712026 62.71594737 44.62279199 NAME = C14H18O3(3):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18O3/c1-16-14(17-2)9-5-6-10(14)12-8-4-3-7(11(9)12)13(8)15/h5-12H,3-4H2,1-2H3/t7-,8+,9-,10+,11+,12- # SMILES : COC1(OC)[C@@H]2C=C[C@H]1[C@@H]1[C@H]2[C@H]2CC[C@@H]1C2=O # Smarts: Unknown # Reference code: JUKSAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.12803085 38.47196275 30.84935717 H 17.11582840 38.26746225 31.23063883 H 18.06099632 38.83099466 29.80885637 H 18.71423702 37.54651916 30.86679254 C 17.44724131 39.58547766 34.12401984 H 16.52910316 39.28978627 34.64282252 H 18.06287720 38.69581846 33.92858477 O 19.03055559 45.19077969 30.43589019 O 17.03384157 40.21657792 32.91210858 C 19.07392566 41.66846491 32.49742999 C 18.05192089 42.79769875 32.83945421 C 18.51057730 44.25687036 32.69740114 C 17.33666741 45.14777861 33.17705960 C 16.24868253 44.98200235 32.04905163 C 16.90704649 44.01191261 31.03501772 C 16.95506755 42.63062471 31.70665528 C 17.50001756 41.42815882 30.86905883 C 18.78262498 41.87014916 30.20950188 C 19.71229478 42.00793802 31.17100113 C 18.08621482 40.55038643 32.02568058 C 18.34746600 44.53559991 31.19003690 H 19.48885281 44.50750351 33.11791535 H 16.49941449 44.05083735 30.02062453 H 16.74448108 40.95652733 30.23229296 H 18.89190984 42.11740743 29.15644610 H 20.72501685 42.38444579 31.04900738 H 16.02785451 45.94662066 31.57528901 H 15.30643146 44.57389203 32.43713815 H 15.97937026 42.36377163 32.12982320 H 19.75891586 41.40235913 33.30911841 H 17.62536345 42.62094566 33.83579748 H 17.65424803 46.19445422 33.26238100 H 16.96794786 44.82713836 34.16021669 H 18.01459306 40.27620719 34.77013467 NAME = C19H25NO4:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H25NO4/c1-19-8-7-12-11-4-3-10(24-2)9-13(11)18(22)17(20-23)16(12)14(19)5-6-15(19)21/h3-4,9,12,14-16,18,21-23H,5-8H2,1-2H3/b20-17-/t12-,14+,15+,16-,18-,19+/m1/s1 # SMILES : O/N=C\1/[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@H]3O)C)c2c([C@H]1O)cc(cc2)OC # Smarts: Unknown # Reference code: JUKSUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.00276596 36.90120603 28.31612899 C 23.73306978 36.23333066 27.18242766 O 19.66376453 36.75447235 29.74296428 O 23.40324217 36.96483478 25.98236765 H 23.86819271 36.50064710 25.26181611 H 21.20893737 35.74168107 28.00474039 H 23.38360264 35.18891326 27.08650159 C 22.87641584 38.57426685 30.03010605 C 21.54848143 38.22532494 30.29462571 C 20.94768886 37.19297355 29.56810297 C 23.62974560 37.92875918 29.04823144 C 18.87293040 37.40494534 30.73107642 H 23.31829845 39.37599762 30.61943948 H 21.00442863 38.75999777 31.07027936 H 17.89605169 36.91216075 30.70290588 H 18.74563516 38.47648687 30.50770377 H 19.30735106 37.29248149 31.73764389 C 25.24407351 36.19999891 27.37877326 C 25.84904671 36.87421642 28.58830911 C 28.32145693 35.87120755 28.46723493 C 29.68936942 36.45059122 28.91562030 N 26.03716063 35.67333548 26.51646136 O 25.31693606 35.10492544 25.41575290 H 26.04045113 34.76209931 24.86866058 H 25.60071294 36.24769415 29.46574057 H 27.98321007 35.07465870 29.14594255 H 28.35293793 35.43672896 27.46494292 H 30.44060114 36.41334541 28.11726134 H 30.11110648 35.90593837 29.77118149 H 28.20080657 36.26094354 31.13823407 C 25.08928160 38.23712139 28.76720135 C 25.72486924 39.17232643 29.80953291 C 27.24760923 39.29386196 29.68384134 C 27.90612212 37.91367833 29.71354778 C 27.36394485 37.08048370 28.52587590 C 29.41310888 37.90360594 29.34821721 C 27.70469416 37.23710015 31.08228827 O 30.32123525 38.27577839 30.38765522 H 30.24816109 39.23289321 30.52234799 H 25.15366491 38.74947283 27.78910938 H 25.26665953 40.16795225 29.71442483 H 25.47439190 38.81896556 30.82095362 H 27.62920193 39.93566055 30.49521734 H 27.50753278 39.79261561 28.73404127 H 27.55553484 37.68173449 27.61687044 H 29.55041533 38.58313396 28.48504928 H 26.64611548 37.07928602 31.31989686 H 28.13744256 37.86048322 31.87531899 NAME = C27H35N3O7S:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C27H35N3O7S/c1-25(2)18-10-11-27(25)16-38(33,34)30(22(27)12-18)23(31)21-13-19(28-37-21)20-15-36-26(3,4)29(20)24(32)35-14-17-8-6-5-7-9-17/h5-9,18,20-22H,10-16H2,1-4H3/t18-,20+,21-,22-,27-/m1/s1 # SMILES : O=C(N1[C@@H](COC1(C)C)C1=NO[C@H](C1)C(=O)N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C)OCc1ccccc1 # Smarts: Unknown # Reference code: JUPVEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.46969010 54.36774956 49.01643746 H 16.69369230 52.84919642 49.52518045 H 15.73766557 54.35441943 49.43857069 O 17.99670368 51.50333565 51.32240952 O 20.08952735 52.29787799 51.81225893 N 18.41865357 53.75938417 51.50535399 C 17.05042371 54.24026716 51.15260388 C 15.97933288 53.73107633 52.10783706 C 18.76051290 52.43659999 51.52381253 C 20.55069693 50.93757545 51.90634124 H 18.46581494 54.15445925 54.48923235 H 20.51263604 50.47303506 50.90908001 H 19.86005187 50.37179139 52.55020070 H 16.25358043 53.96580188 53.14244995 H 15.02809012 54.22649403 51.87794611 H 15.85660043 52.64829212 52.00287190 H 18.70270284 56.16934657 50.03278585 O 19.15542429 57.87194864 54.93407499 O 17.16629718 55.65430865 51.36881907 C 18.89792304 55.14262703 54.27994634 C 19.80147112 55.08735772 53.07743660 C 19.36474342 54.86920559 51.65887484 C 18.51305163 56.03504168 51.11231468 H 18.07805425 55.85935998 54.13894306 H 20.26434599 54.71358321 51.04951823 H 18.70062180 56.98174748 51.63140734 C 21.95175392 50.91371171 52.45895109 C 22.66548311 49.70811466 52.41054049 C 23.94973893 49.62153684 52.94435509 C 24.54160740 50.74335741 53.53046267 C 23.83850961 51.94665377 53.57420993 C 22.54970242 52.03495394 53.04236206 H 22.21100356 48.82800682 51.95080758 H 24.49159321 48.67662810 52.89941531 H 25.54663113 50.67758696 53.94721535 H 24.28904321 52.83041197 54.02609940 H 22.01649368 52.98259344 53.07601993 S 20.61770259 56.55505200 58.23762441 O 21.70767215 55.63059043 58.01258802 O 19.33095404 56.03854339 58.66656737 O 21.21588043 55.50181722 54.71202925 N 20.37690301 57.54266322 56.82205064 N 21.04256855 55.27488132 53.34320703 C 20.40002807 58.97691540 57.12972606 C 21.08314676 59.89257210 56.07763018 C 22.14799065 60.62828819 56.91599897 C 21.41253141 61.53462185 57.93248734 C 20.86066907 60.52410974 58.98395467 C 21.28766185 59.16112293 58.39617745 C 22.71542229 59.48709787 57.80873732 C 23.71604343 59.95957565 58.87501867 C 23.41215266 58.36542408 57.02160307 C 21.11940746 57.94807742 59.29112285 C 19.72236498 57.08983470 55.68730716 C 19.88194295 55.60244841 55.34860840 H 19.36707894 59.30542688 57.32525793 H 20.35736274 60.57044310 55.61488122 H 21.53095236 59.30188012 55.27126610 H 22.89413982 61.15634054 56.30882084 H 20.61139752 62.10864841 57.44916443 H 22.09112870 62.26239004 58.39408760 H 19.76990725 60.57826115 59.09782705 H 21.29644443 60.68543292 59.97785637 H 23.37349033 60.81153384 59.47158982 H 23.95997270 59.14280057 59.57016162 H 24.65712280 60.25443977 58.39127790 H 22.03384570 57.63162634 59.80630148 H 20.30626314 58.06181591 60.01834289 H 19.90978531 54.96274888 56.23733488 H 22.79852544 57.89567375 56.24847708 H 24.30816710 58.77435119 56.53360832 H 23.74679477 57.56269528 57.69198287 NAME = C36H36N2O2:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C36H36N2O2/c1-35-29-19-11-20(26-16-10-9-15(25(19)26)23(13-37)24(16)14-38)30(29)36(35,2)32-22-12-21(31(32)35)27-28(22)34(40-4)18-8-6-5-7-17(18)33(27)39-3/h5-8,15-16,19-22,25-26,29-32H,9-12H2,1-4H3/t15-,16+,19-,20+,21+,22-,25+,26-,29-,30+,31+,32-,35-,36+ # SMILES : N#CC1=C(C#N)[C@H]2CC[C@@H]1[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2[C@]2([C@]1(C)[C@H]1[C@@H]2[C@H]2C[C@@H]1c1c2c(OC)c2c(c1OC)cccc2)C # Smarts: Unknown # Reference code: JURKAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.19945475 25.57047269 31.94358761 C 22.06834796 26.42176496 31.23030234 H 19.86842145 25.37470806 33.61566681 H 21.05871189 24.54022227 31.61669818 H 22.60294498 26.04617307 30.35766982 H 17.84771165 26.28604877 36.59910445 O 22.62378149 30.41669057 32.54310077 C 20.01673752 27.84532432 34.68599173 C 20.69697228 27.36649528 33.51043754 C 22.24727096 27.72708788 31.63935265 C 21.56864970 28.23493374 32.77457384 C 21.74086013 29.58211285 33.21263436 C 21.06396913 30.01216293 34.32319176 C 22.00332888 31.21873793 31.53250416 H 22.92993048 28.38758824 31.10685619 H 21.51034373 32.17924818 34.47153040 H 18.95803594 31.45951385 34.82053891 H 22.80132278 31.81039670 31.06958736 H 21.51808864 30.59321403 30.76582746 H 21.24907686 31.89663986 31.96476377 O 19.26282233 26.87963228 35.29808243 C 23.84195967 30.79719836 41.13586197 C 22.43177842 31.25339120 40.67330740 C 22.30299989 30.67054729 39.24970677 C 21.09748061 31.07666717 38.35122948 C 21.03902471 30.07733804 37.15514110 C 19.76009739 30.00640637 36.27410559 C 20.18886016 29.16096591 35.07550864 C 21.14712934 31.33027104 35.05899957 C 21.99908381 30.99002520 36.31403873 C 22.08758906 32.01688425 37.48417575 C 23.26877738 31.58666535 38.40362498 C 23.82249083 32.57098514 39.45586688 C 22.61300827 32.75654550 40.39111345 C 19.79420607 31.44396481 39.02955859 C 21.94363610 33.48551524 37.14464732 C 19.71142876 31.40374612 35.61645579 C 18.38104701 27.21254346 36.35991914 H 23.12462021 32.72407174 43.14338286 H 23.59451259 30.24652870 43.24897103 H 21.62050848 30.97527874 41.35869861 H 22.50022822 29.58874939 39.24932629 H 21.38968962 29.06663158 37.40569156 H 18.85695312 29.70021660 36.80434472 H 22.96920621 30.57275620 36.01375224 H 22.81358259 33.36248177 41.27644902 H 21.75037004 33.20163279 39.88678058 H 19.37403916 30.55934244 39.53380922 H 19.91657292 32.22259348 39.79301489 H 19.03758130 31.80296854 38.32060195 H 22.79662537 33.80922472 36.52800335 H 21.03194046 33.69624834 36.57170194 H 21.92353247 34.12860781 38.03358150 H 19.54313343 32.22200982 36.32490098 H 18.92378837 27.55230789 37.25523812 H 17.65215324 27.97900612 36.05497534 N 29.06852837 31.02336096 41.76237497 N 26.34911691 28.45243767 44.13900422 C 25.80646318 32.41176035 41.25347200 C 25.10951961 33.26275122 42.34573444 C 24.16085592 32.36504666 43.17650112 C 24.22023763 30.91123128 42.64188985 C 24.80249200 31.70663012 40.29474831 C 26.51218604 31.28851558 41.98546413 C 25.67565832 30.49716296 42.71764185 C 27.91174168 31.11398441 41.88508060 C 26.08035179 29.38195362 43.48690412 H 26.52290636 33.01679006 40.68558678 H 24.57461099 34.09588382 41.87294524 H 25.88062007 33.71146246 42.98475624 H 24.45449634 32.36109214 44.23388748 H 23.97522435 29.73973054 40.86868176 H 24.08634449 31.09452473 37.85769486 H 24.26838910 33.48388484 39.04015832 H 25.41132840 31.10018822 39.61005533 NAME = C29H29N3O7S2:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C29H29N3O7S2/c1-4-22-18-39-28-25(27(33)30-40(35,36)23-14-10-19(2)11-15-23)26(21-8-6-5-7-9-21)32(29(34)31(22)28)41(37,38)24-16-12-20(3)13-17-24/h5-17,22,26H,4,18H2,1-3H3,(H,30,33)/t22-,26-/m1/s1 # SMILES : CC[C@@H]1COC2=C(C(=O)NS(=O)(=O)c3ccc(cc3)C)[C@H](N(C(=O)N12)S(=O)(=O)c1ccc(cc1)C)c1ccccc1 # Smarts: Unknown # Reference code: JUWTUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.24263443 58.40964184 48.25729859 O 46.05333263 55.98177041 48.88443884 C 47.79685413 57.72898284 46.00193522 C 47.00311514 57.15220137 44.81948498 C 45.50635224 56.15454480 42.65699326 H 44.92980007 55.76309257 41.81883199 C 45.21986379 55.74630201 43.95976300 H 44.41604743 55.03444279 44.14735211 C 45.96146849 56.24171823 45.03314056 H 45.72585494 55.90479925 46.04217958 H 47.92980995 55.37427720 50.57144488 H 49.06238803 58.75082970 39.61338644 H 47.28981031 58.64127958 46.34532278 C 47.28071433 57.56250463 43.50924850 H 48.07678477 58.27813109 43.31251648 C 46.53905614 57.06678433 42.43733496 H 46.77797655 57.39573987 41.42627321 C 48.92024719 59.49701957 40.39630511 C 47.69970784 60.18147111 40.48442452 C 47.54750737 61.14858152 41.48921885 H 46.60525454 61.69143604 41.57373096 C 48.56950022 61.41948120 42.39345576 H 48.44378263 62.15229002 43.18656727 C 46.57051114 59.88206638 39.53681988 H 46.24027348 60.78919023 39.01169492 H 45.69785340 59.49048202 40.07997178 H 46.86081564 59.14063844 38.78281790 N 47.79733997 56.78979134 47.14036162 N 49.77192862 55.85856280 46.30680948 O 51.39510390 57.07323653 45.33548159 O 48.57185069 54.73774683 47.90612682 C 48.67278371 55.70763075 47.17468121 C 50.97479143 55.00273707 46.42470376 H 50.72030750 53.98680559 46.09609857 C 51.87041733 55.69727286 45.38921940 H 52.92647257 55.72686202 45.67501905 H 51.76630065 55.26441193 44.38427883 C 50.10094284 57.07591164 45.73594264 C 49.21599211 58.09885143 45.63964281 C 51.57928132 54.94054167 47.84010689 H 50.89141248 54.37087529 48.47580954 H 52.49840512 54.33889039 47.75397002 C 51.88693752 56.29069675 48.48898968 H 52.29511789 56.13946336 49.49606056 H 50.98392783 56.90366910 48.60332358 H 52.61992962 56.87963584 47.92045266 C 48.12448030 57.36294599 49.77227770 C 48.79825726 58.58850253 49.81409870 C 49.83247013 58.75616530 50.72721762 C 50.21052529 57.71887534 51.59664558 C 49.50904606 56.50818470 51.53645502 C 48.46761013 56.31789064 50.62907401 H 50.90371316 59.22128712 41.22035395 H 49.78267498 55.69496652 52.20977064 C 51.35740008 57.90494824 52.55137536 H 51.27598201 58.85570433 53.09514062 H 52.31521606 57.92672313 52.00973447 H 51.40767534 57.09288003 53.28621515 S 51.04474596 60.95519778 43.50604525 N 50.73445589 59.71507155 44.62961121 H 51.36711453 58.92547578 44.50046363 O 48.59988807 60.33320794 45.22699904 O 52.32261315 60.55698151 42.94851828 O 50.86117428 62.23545469 44.13898436 C 49.46573411 59.46341539 45.17427059 H 48.50864071 59.39473801 49.14151404 H 50.35948929 59.71036206 50.76576229 C 49.76907593 60.71112518 42.29039537 C 49.95553984 59.75203521 41.29295478 NAME = C12BClF10:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12BClF10/c14-13(1-3(15)7(19)11(23)8(20)4(1)16)2-5(17)9(21)12(24)10(22)6(2)18 # SMILES : ClB(c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: ZAMYAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 20, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 15.53580223 26.63189010 23.85336143 F 14.25654319 26.36430115 26.19962287 F 18.44318369 29.59501171 24.57317198 C 17.67284653 26.75089936 24.90715497 C 16.27706192 26.60484416 24.97211210 C 15.59032961 26.47764043 26.17763082 C 16.30496858 26.47387708 27.37713937 C 17.69449730 26.60948938 27.36062199 C 18.34667199 26.75534391 26.13958129 B 18.46461784 26.89406677 23.56616367 F 15.66075103 26.34148864 28.53770533 F 19.68806654 26.87329092 26.17638373 F 21.04187553 26.36903557 22.22055456 F 23.01182285 28.17488021 21.95171106 F 22.72370973 30.68767448 22.97275783 F 20.43105512 31.38526950 24.28126432 C 19.64617581 27.90465099 23.39748279 C 20.83927241 27.59746341 22.72235127 C 21.87995003 28.51305170 22.58166002 C 21.73952275 29.79774598 23.11025900 C 20.56814124 30.14978464 23.78361488 C 19.55676750 29.20375029 23.92394001 F 18.37917215 26.59563767 28.51122455 NAME = C29H40O5S:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C29H40O5S/c1-5-24(25-13-9-10-14-26(25)33-4)22(17-21-11-7-6-8-12-21)19-34-35(31,32)20-29-16-15-23(18-27(29)30)28(29,2)3/h1,9-10,13-14,21-24H,6-8,11-12,15-20H2,2-4H3/t22-,23+,24+,29+/m0/s1 # SMILES : C#C[C@@H](c1ccccc1OC)[C@@H](CC1CCCCC1)COS(C[C@]12CC[C@@H](C2(C)C)CC1=O)([O])[O] # Smarts: Unknown # Reference code: KAGBIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.08042576 25.73404698 32.98437168 C 29.56497376 25.32209118 31.67282744 C 29.98335515 25.02731747 30.57584631 C 31.26063283 27.05904634 33.47230873 H 29.41290880 28.08340626 31.50946870 H 27.99694358 25.91613942 32.90262457 H 30.33114069 24.75655073 29.60167253 H 30.86010749 23.63420923 33.07136285 H 31.60233520 26.01488025 33.53081855 H 31.66490023 27.44739933 32.52337124 O 27.54749506 25.73544881 35.25925904 C 29.29345746 24.69145415 34.07126336 C 28.50993322 24.75898415 35.24434038 C 28.73617921 23.87277090 36.30178424 C 29.73993229 22.90646430 36.19605498 C 30.50790997 22.81480279 35.03956954 C 30.27511383 23.70570406 33.98859896 C 26.65615511 25.78484469 36.36662218 C 31.87441750 27.82832061 34.65106524 C 31.55045701 27.17050802 36.00349225 C 32.18717987 27.91964916 37.17853117 C 33.70209754 28.06871255 37.00031094 C 33.39517779 27.97225719 34.48436327 H 29.33957478 27.26052533 34.44582798 H 28.13722249 23.92697739 37.20825570 H 29.90897161 22.22111447 37.02650309 H 31.28235254 22.05437362 34.94877431 H 25.92259757 26.55942352 36.12195929 H 26.13447884 24.82588061 36.50924475 H 27.17965263 26.05722172 37.29765271 H 30.46302737 27.10074538 36.15287419 H 31.91542423 26.12854858 35.98361003 H 31.96164701 27.40131406 38.12259006 H 34.17138345 27.07118375 37.04964446 H 33.83947415 26.96432007 34.40244232 S 27.03493324 29.64784014 32.12840179 O 27.80872866 28.39824298 32.81573122 O 27.73291722 30.03349443 30.92101319 O 25.65148005 29.24482801 32.09808533 C 29.24049366 28.25476813 32.58059699 C 27.25626031 30.98838342 33.31181428 H 29.75621025 29.18175556 32.87632039 H 33.61738304 28.48416001 33.53501913 H 28.33103512 31.21295603 33.29126905 H 26.74064806 31.82447649 32.81003709 O 25.35425712 32.87218903 34.32068754 C 34.04281233 28.72002255 35.65523085 C 26.72269861 30.86342950 34.73560157 C 25.85920744 32.09298819 35.09955045 C 25.78514483 32.13575910 36.62528968 C 26.62628268 30.91323143 37.02237105 C 25.78362837 29.67201213 36.67510565 C 25.79111198 29.66190091 35.12086001 C 27.74616369 30.88243494 35.93147117 C 28.65236882 32.12237687 35.94248880 C 28.64004746 29.64240750 36.01770088 H 31.45171230 28.85210279 34.66412178 H 31.73141898 28.92215362 37.25933658 H 34.13021554 28.65384540 37.82793020 H 33.68796303 29.76531671 35.65814917 H 35.13337943 28.76638298 35.51771818 H 26.19358715 33.09243263 36.97911851 H 24.74097939 32.09003334 36.96399706 H 27.00133916 30.93794893 38.05336415 H 26.23008744 28.75773695 37.08492862 H 24.76931950 29.74615193 37.08777206 H 24.79467276 29.77319947 34.67970149 H 26.20514667 28.72969709 34.72120995 H 29.40787863 32.06083364 35.14651887 H 28.11288604 33.06707717 35.80063612 H 29.19665494 32.18741396 36.89508127 H 29.43273871 29.68616511 35.26031477 H 29.13820850 29.60115810 36.99733525 H 28.10249980 28.69959191 35.87285326 NAME = C8H7NO3S:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H7NO3S/c10-7-5-9-13(11,12)8-4-2-1-3-6(7)8/h1-4,9H,5H2 # SMILES : O=C1CNS(=O)(=O)c2c1cccc2 # Smarts: Unknown # Reference code: ZAPCIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.02776955 29.14036116 29.33876578 H 20.15885643 31.46274605 29.09174401 O 22.83070469 27.35880300 30.43040485 S 23.68274962 28.08949576 29.51964526 O 23.95336546 27.61024760 28.18241240 O 26.24993485 31.61076461 29.29413763 N 25.14750527 28.29757074 30.27961999 C 23.08619380 29.76930079 29.37961564 C 21.71188339 29.98646160 29.28981326 C 22.12233699 32.36740603 29.11772935 C 23.49110306 32.14493870 29.21258239 C 23.99907824 30.84341247 29.34141053 C 25.48312601 30.66813471 29.42109135 C 26.04333689 29.25997649 29.63052992 H 24.99782666 28.46433141 31.27556211 H 21.74245140 33.38325879 29.01417867 H 24.20551513 32.96732982 29.18567922 H 26.31688245 28.86229273 28.64085585 H 26.97073428 29.33844458 30.21036918 NAME = C6H5NO6P4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H5NO6P4/c8-17-7(6-4-2-1-3-5-6)14-9-15(12-17)11-16(10-14)13-17/h1-5H/t14-,15+,16-,17- # SMILES : O=[P@]12OP3OP(O1)OP(N2c1ccccc1)O3 # Smarts: Unknown # Reference code: ZAPDID10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 141, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 41.66995702 48.14722710 46.51009511 P 42.71218368 50.63622460 45.22352051 P 43.08321004 50.17289307 48.15528965 O 41.91842590 48.99754258 47.92010884 O 43.23673003 47.60173535 46.23369793 O 45.81817148 47.81470923 46.04280207 O 41.61841321 49.38344729 45.40145172 O 44.43954146 49.31462839 47.64516909 C 45.22245359 50.30835176 44.26898120 C 46.80049725 50.15058038 42.45223778 H 47.27215352 49.56545830 41.66332769 N 44.18463363 49.71155433 45.07268925 C 45.82074187 49.56285174 43.24867727 H 45.52035851 48.52783845 43.09549296 O 42.81685897 51.13682159 46.83110936 C 47.17027578 51.48306656 42.65327659 H 47.93166603 51.93946737 42.02162846 C 45.60304342 51.63625166 44.48780200 H 45.15858638 52.20107779 45.30777601 C 46.56749090 52.22502947 43.66820795 H 46.85731406 53.26158243 43.83759982 NAME = C40H26N2O2:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C40H26N2O2/c43-39-37(29-17-9-3-10-18-29)35(27-13-5-1-6-14-27)33-25-31(21-23-41(33)39)32-22-24-42-34(26-32)36(28-15-7-2-8-16-28)38(40(42)44)30-19-11-4-12-20-30/h1-26H/b32-31+ # SMILES : O=C1C(=C(c2n1cc/c(=c\1/ccn3c(c1)C(=C(C3=O)c1ccccc1)c1ccccc1)/c2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: KASLUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.86764222 24.29000440 36.16497837 H 29.86460441 25.91411556 35.15574366 H 28.28944201 24.00480691 35.28619804 C 28.73593591 28.97383150 41.33906766 C 27.93585972 29.28638608 42.39364302 C 28.71916206 23.58235257 37.36057619 C 29.46162868 23.95752117 38.48097662 H 29.74916675 27.60291620 39.33259676 H 28.56506033 28.01968363 40.84945490 H 27.14665110 28.64769334 42.78366680 H 28.02876386 22.74114010 37.41727461 H 29.35938343 23.40536672 39.41522387 N 28.09729262 30.48095036 43.04701444 C 29.06781536 31.39519936 42.65268606 C 29.90227675 31.09335625 41.60694129 C 29.77771495 29.86715295 40.88682497 C 30.07045769 34.38938925 42.27226312 H 29.47397403 34.11680325 41.40132993 O 26.49076482 30.32935164 44.73121256 C 27.39293873 30.95464255 44.18698657 C 27.98800210 32.28064736 44.47538392 C 28.99115436 32.52710767 43.55073782 C 27.49295403 33.14055794 45.55042764 C 27.03282500 32.57942896 46.75715719 C 26.56911375 33.39504414 47.78697593 C 26.54151616 34.78199185 47.63208228 C 26.97720898 35.34997773 46.43205058 C 27.44711792 34.54061762 45.40256265 C 29.91306341 33.67075025 43.47002079 H 27.03865578 31.49824199 46.87819583 H 26.22333545 32.94227155 48.71626998 H 26.17469805 35.41744570 48.43805415 H 26.94415074 36.43082294 46.29468140 H 27.76996783 34.99378353 44.46661722 O 33.92458312 29.09464839 35.94984186 C 33.02240920 28.46935741 36.49406766 C 32.42734590 27.14335270 36.20567024 C 31.42419363 26.89689222 37.13031621 C 32.92239421 26.28344236 35.13062657 C 33.38252338 26.84457161 33.92389723 C 33.84623497 26.02895667 32.89407845 C 33.87383275 24.64200894 33.04897187 C 33.43813975 24.07402280 34.24900338 C 32.96823046 24.88338268 35.27849135 C 30.50228472 25.75324958 37.21103311 H 33.37669241 27.92575859 33.80285870 H 34.19201336 26.48172948 31.96478453 H 34.24065112 24.00655528 32.24299995 H 33.47119812 22.99317757 34.38637236 H 32.64538037 24.43021653 36.21443659 N 32.31805531 28.94304938 37.63403979 C 31.34753259 28.02880036 38.02836804 C 30.51307120 28.33064336 39.07411279 C 30.63763302 29.55684656 39.79422919 C 30.34489032 25.03461060 38.40879077 H 30.94137376 25.30719671 39.27972407 C 31.67941208 30.45016801 39.34198664 C 32.47948826 30.13761355 38.28741129 C 31.69618622 35.84164709 43.32047751 C 30.95371939 35.46647862 42.20007717 H 30.66618113 31.82108344 41.34845727 H 31.85028765 31.40431584 39.83159950 H 33.26869690 30.77630633 37.89738762 H 32.38658446 36.68285951 43.26377902 H 31.05596452 36.01863308 41.26582994 C 30.66487273 34.06017443 44.59200162 C 31.54770621 35.13399523 44.51607533 H 30.55074399 33.50988415 45.52531016 H 32.12590657 35.41919265 45.39485559 NAME = C13H8Cl2O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C13H8Cl2O/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H # SMILES : Clc1ccc(c(c1)C(=O)c1ccccc1)Cl # Smarts: Unknown # Reference code: BIMVAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.10961849 32.46827004 34.70864208 H 27.22837103 32.58935885 34.08186287 C 29.30226158 31.99417156 34.16012896 C 30.43476527 31.82530254 34.95224453 H 31.35535715 31.43745119 34.51931435 Cl 29.37416906 31.60250933 32.46729301 C 31.64911500 31.91657863 37.13152180 C 30.39686423 32.15247821 36.31241320 C 29.19609701 32.62174048 36.85949939 C 28.05817337 32.77352129 36.06582659 H 27.13186824 33.12658809 36.51549859 C 32.38882211 33.09576092 37.66018212 C 32.10622321 34.40028604 37.22790212 H 31.31168491 34.57068577 36.50175650 H 32.62706767 36.48631939 37.37281552 Cl 29.08333414 32.98446881 38.55890106 C 32.84522302 35.47557925 37.71653606 C 33.86271589 35.25618206 38.64714923 H 34.43649719 36.09846821 39.03399797 C 34.14780593 33.95788431 39.08400288 H 34.94142893 33.79008996 39.81184055 C 33.41958162 32.88203986 38.58931358 H 33.62734435 31.86138416 38.90847430 NAME = C10H20S6:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C10H20S6/c1-5-13-9-15-7-3-12-4-8-16-10-14-6-2-11-1/h1-10H2 # SMILES : C1SCCSCCSCSCCSCCS1 # Smarts: Unknown # Reference code: KAVYIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 19.69854967 30.17148717 34.14023090 C 19.02440904 29.63286636 32.52206372 C 21.75467216 31.69297048 31.54318662 C 20.78360732 30.85608384 30.71015623 H 19.58678011 28.76192356 32.15647939 H 17.97094840 29.34742698 32.64176858 H 21.58454139 31.54017727 32.61598822 H 21.07525148 29.79677610 30.69557391 H 20.77396056 31.19798490 29.66700107 S 20.24056597 27.21241995 37.40665398 C 19.80235719 28.54416512 34.98211540 C 20.00909587 28.76573811 36.47622543 H 20.63699829 27.97455551 34.55041869 H 18.86928229 27.99023178 34.81142960 H 20.86457908 29.43125719 36.66388380 H 19.12763966 29.24447438 36.92231207 H 21.62093717 32.76322189 31.34025199 S 23.50186460 31.32958005 31.15449177 C 23.94007338 29.99783488 33.57903035 C 23.73333469 29.77626189 32.08492032 H 23.10543227 30.56744449 34.01072706 H 24.87314828 30.55176822 33.74971615 H 22.87785148 29.11074281 31.89726194 H 24.61479090 29.29752562 31.63883367 H 22.12149340 25.77877811 37.22089375 S 24.69877929 27.60985912 37.29373503 S 24.04388089 28.37051283 34.42091485 C 24.71802152 28.90913364 36.03908202 C 21.98775840 26.84902952 37.01795913 C 22.95882324 27.68591616 37.85098951 H 24.15565045 29.78007644 36.40466636 H 25.77148216 29.19457302 35.91937717 H 22.15788917 27.00182273 35.94515753 H 22.66717908 28.74522390 37.86557184 H 22.96847000 27.34401510 38.89414467 NAME = C29H46O6:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C29H46O6/c1-24(2)14-28(13-21(24)33)11-10-26(4)17(22(28)34)6-7-19-25(3)12-18(32)23(35)29(15-30,16-31)20(25)8-9-27(19,26)5/h6,18-20,22-23,30-32,34-35H,7-16H2,1-5H3/t18-,19-,20-,22-,23-,25-,26-,27-,28-/m1/s1 # SMILES : OCC1(CO)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2O)CC(=O)C(C1)(C)C)C)C # Smarts: Unknown # Reference code: KEFXOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 56.44816326 72.07256585 74.77161927 H 56.37346158 73.67595765 73.37574462 C 56.31678947 73.07636702 66.19648896 H 56.10256256 73.40545286 65.17293653 H 55.78131004 73.76767514 66.85858147 H 55.85753857 72.08886042 66.31454686 H 55.85097233 71.81849806 68.32918593 H 56.08048866 72.46905802 69.95315847 H 56.43298978 72.89496064 77.39944254 H 58.55870288 69.65869669 66.32723021 H 59.30678428 69.51045494 64.32426827 O 59.22278226 75.28794898 63.66323096 H 58.96078767 76.09689140 64.12900716 O 60.68077449 73.08476975 64.16461448 H 60.91062503 73.99352992 63.90087437 O 60.94017417 70.50105156 64.99494698 H 61.36475912 71.36226342 64.82642719 O 57.71957863 70.92261746 62.36105048 H 56.88850630 70.65717391 61.94204733 O 58.28830970 75.07017169 72.72941350 H 58.77495200 75.34074449 73.52128800 C 58.46638123 74.30599708 65.78537378 H 57.90515090 75.22048612 66.03904648 H 59.49492769 74.44239797 66.15432027 C 58.52456286 74.17581021 64.26633105 H 57.50824024 74.13062403 63.83912185 C 59.28997312 72.93151233 63.81612509 H 59.20826875 72.84893373 62.71942649 C 58.74987500 71.62561321 64.44668201 C 58.58296929 71.80497476 65.98634127 H 59.62274908 71.94903572 66.32440024 C 58.09383329 70.56338304 66.74001257 H 57.00690093 70.42311299 66.63587804 C 58.49722070 70.67614598 68.20948440 H 59.59507562 70.66781004 68.22505424 H 58.17119107 69.78087899 68.75964772 C 57.96398814 71.93910485 68.92554014 C 58.17332434 73.20328082 68.02765060 H 59.26038432 73.38231654 68.01855356 C 57.83540170 73.07784556 66.49034539 C 57.55020606 74.42953888 68.70245888 H 57.90043559 75.35255708 68.21453548 H 56.45286099 74.44614085 68.57910709 C 57.87114717 74.52219556 70.15917186 H 57.65615280 75.46991066 70.65220931 C 58.41389275 73.53581144 70.88545564 C 58.77116715 72.17092084 70.28918944 C 58.42447356 71.04498681 71.30236357 H 57.34417549 70.86340035 71.30069418 H 58.88883912 70.10636521 70.96732316 C 58.84728723 71.32911242 72.74104458 H 59.94546830 71.36031765 72.83065535 H 58.52076672 70.49142634 73.37596629 C 58.27987326 72.65538317 73.28229906 C 58.77802631 73.78154061 72.33976809 H 59.88451370 73.78889498 72.41877732 C 58.74464716 72.88557843 74.75081240 H 59.73423275 72.43985908 74.92496202 H 58.84814238 73.96300106 74.95354603 C 57.66692301 72.30366468 75.69880037 C 56.74574816 72.63589699 73.39808487 H 56.20932846 72.08829748 72.61576367 C 59.78671857 70.48608363 64.16316076 H 60.06598097 70.53110736 63.09913848 C 57.44468340 71.21092756 63.74147723 H 57.04311605 70.31652697 64.24835574 H 56.68219097 72.00091998 63.81161196 C 56.46091535 71.73377188 69.23263859 H 56.27048369 70.73328819 69.63923598 C 60.30939491 72.14804726 70.07604106 H 60.62566713 72.81518601 69.26559858 H 60.67802450 71.13839149 69.85661287 H 60.83108721 72.48668590 70.97953033 C 57.25157417 73.30363514 76.79278358 H 56.91168116 74.25445169 76.35828455 H 58.10160076 73.51813369 77.45669094 C 58.08182029 70.97223633 76.34572795 H 57.23577165 70.53436588 76.89079213 H 58.90687529 71.13430526 77.05382337 H 58.41698483 70.24027387 75.59931677 NAME = C11H11FN4S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H11FN4S/c1-2-10-14-15-11(17)16(10)13-7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3,(H,15,17)/b13-7+ # SMILES : CCc1n[nH]c(=S)n1/N=C/c1ccc(cc1)F # Smarts: Unknown # Reference code: ZAPWIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.98501749 33.35646232 34.74565400 H 24.30817998 32.83356924 36.71973334 C 25.04838725 33.38112463 36.13845111 S 30.70598174 37.49969688 36.29525589 C 28.08854285 35.58802353 36.56562306 H 28.78553255 36.10377436 35.89633753 C 27.00803673 34.80950093 35.97381079 C 26.91001036 34.75938100 34.57231162 H 27.63910211 35.29922563 33.96721365 C 25.89916133 34.03365135 33.94749420 H 25.81238733 33.98712884 32.86348552 C 26.06184888 34.10912244 36.74673677 H 26.13553798 34.14600295 37.83256283 N 30.32451909 37.17800297 40.16899344 N 30.88062837 37.59756781 38.99364595 H 31.69814227 38.19506455 38.99215351 N 29.21438729 36.38640403 38.40998934 N 28.20285232 35.65578457 37.85296954 C 28.67457434 35.95708496 42.18864058 H 27.94711863 35.41724794 42.80706720 H 29.67804986 35.59593039 42.44496810 H 28.62937174 37.02022032 42.45478192 C 28.36356169 35.73853364 40.70913571 H 27.34228930 36.07280595 40.46770059 H 28.37637552 34.66614730 40.45819901 C 29.31035826 36.44093630 39.80016056 C 30.26033647 37.15680668 37.86338953 NAME = C42H31N3:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C42H31N3/c1-45(2)36-25-23-30(24-26-36)37(35(28-43)29-44)27-38-39(31-15-7-3-8-16-31)41(33-19-11-5-12-20-33)42(34-21-13-6-14-22-34)40(38)32-17-9-4-10-18-32/h3-27H,1-2H3 # SMILES : N#CC(=C(c1ccc(cc1)N(C)C)/C=C/1\C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)[C]1C=C[CH]C=C1)C#N # Smarts: Unknown # Reference code: KEPXAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.00142114 48.06292219 33.60489864 N 52.47796006 44.97307080 29.96636975 N 53.62503455 43.66771226 33.96487050 C 53.63533757 45.56750057 32.20365795 H 55.65640558 45.93597746 33.91809562 C 52.99784754 45.26512307 30.97004305 C 53.62828461 44.51995601 33.16666502 C 57.27881107 46.81657650 35.79733796 C 58.09948732 46.40435285 34.73194095 C 59.05685228 45.40611664 34.91083899 H 59.68367708 45.10327367 34.07200837 C 59.21643156 44.80226008 36.15845545 C 58.41107310 45.20474716 37.22627607 H 58.52464424 44.73495807 38.20325975 C 57.45242376 46.19881816 37.04814006 H 56.82028706 46.50413204 37.88130434 H 59.96282988 44.02063936 36.29801400 N 54.10070964 51.42703557 29.23263584 C 53.09563483 48.25068750 30.82097578 H 52.21005229 47.62177445 30.86089688 C 53.05307747 49.38752163 30.04108912 H 52.14137369 49.60068497 29.48953393 C 54.14743163 50.28863265 29.99542848 C 55.28361307 49.97231721 30.78251185 H 56.15577877 50.62117178 30.77866302 C 55.19035262 52.38578488 29.28028395 H 55.32982232 52.80441254 30.29113619 H 54.96944162 53.21167806 28.59826955 H 56.14209070 51.93258518 28.96243618 C 52.90279719 51.75863068 28.48031667 H 53.08865177 52.66380190 27.89519622 H 52.03738540 51.94702783 29.13805208 H 52.63319205 50.95448383 27.77962108 C 54.25688467 46.78188417 32.49949079 C 55.06078163 46.83067884 33.71501688 C 55.19197529 47.84784904 34.61646737 C 54.37824350 49.05969974 34.81414706 C 54.95284488 49.77246242 35.83958840 C 56.14755586 49.03835528 36.33643838 C 56.26699796 47.87052800 35.62551314 C 54.21377215 47.94425159 31.62422634 C 55.30308329 48.84095139 31.57458180 H 56.19047202 48.63616859 32.17091783 C 53.10735520 49.38260283 34.14242669 C 52.91539719 50.61891187 33.50510044 H 53.73965417 51.32997449 33.46940886 C 51.69433797 50.93265503 32.91351471 H 51.56715559 51.89680055 32.42007894 C 50.64042651 50.01760025 32.94307693 C 50.81822002 48.78410880 33.57265351 C 52.03772992 48.47069131 34.16974398 H 52.16584598 47.51147163 34.67173206 C 54.47701892 51.05035097 36.39218190 C 53.14491149 51.20582869 36.81295876 H 52.45917134 50.36324058 36.73464368 C 52.70044609 52.41927771 37.33288332 H 51.66541918 52.51799759 37.66017366 C 53.57466655 53.50350553 37.43640319 H 53.22535557 54.45279168 37.84232573 C 54.90036639 53.36212906 37.02177420 H 55.59087089 54.20189183 37.10061792 C 55.35009570 52.14608885 36.51171368 H 56.38770690 52.04100144 36.19624573 C 57.02881651 49.50030517 37.41883184 C 56.49915612 49.94872635 38.64240775 H 55.41992807 49.95870664 38.78923853 C 57.34007119 50.36483018 39.67235861 H 56.90969420 50.69990569 40.61608260 C 58.72523391 50.35447301 39.49845369 H 59.38162876 50.68520106 40.30321751 C 59.26407194 49.91856830 38.28586225 H 60.34416673 49.90958912 38.13903896 C 58.42581242 49.49347579 37.25819531 H 58.85111392 49.15376915 36.31454757 H 58.00113673 46.88988312 33.76050898 NAME = C11H12O4(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H12O4/c1-6-4-8(12)14-7-5-11(2,3)15-10(13)9(6)7/h4H,5H2,1-3H3 # SMILES : O=c1cc(C)c2c(o1)CC(OC2=O)(C)C # Smarts: Unknown # Reference code: BINTUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.21335345 17.57702055 17.97976673 H 23.30928949 17.60405441 17.94626181 H 21.83854506 17.49071887 16.95242774 H 19.75232050 18.49180353 17.68816563 C 20.13912213 18.83355298 18.66300504 C 21.67253102 18.83805496 18.64433358 C 22.27104974 19.02519556 20.04218056 H 21.90453446 16.68615976 18.54246530 H 23.36058580 19.12359605 19.96720243 H 22.04437613 18.15611515 20.67386101 H 19.76013794 18.13348287 19.41934220 O 22.13643452 19.93375584 17.78452837 C 21.56802456 21.17646505 17.83462404 O 22.11365023 22.07631324 17.22736971 H 20.52751398 24.03141457 17.50350525 O 18.42576685 20.21461456 19.55194443 C 18.50086966 22.63730633 19.53569719 C 17.76027324 21.46080164 19.88910539 C 20.29862316 21.33148705 18.58743727 C 19.71722481 22.61814129 18.90621980 C 19.61259469 20.19874319 18.94380471 C 20.40484955 23.91017615 18.58709608 H 19.83255888 24.75423588 18.98800385 H 21.42163138 23.93243093 19.00084828 H 21.87833998 19.92048145 20.54085331 H 18.02758322 23.58017215 19.80370480 NAME = C34H36:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C34H36/c1-33(2,3)27-19-23-17-15-21-11-7-9-13-25(21)29(23)31(27)32-28(34(4,5)6)20-24-18-16-22-12-8-10-14-26(22)30(24)32/h7-18,27-28H,19-20H2,1-6H3/b32-31-/t27-,28-/m1/s1 # SMILES : CC([C@@H]1Cc2c([C]1[C]1c3c(C[C@H]1C(C)(C)C)ccc1c3cccc1)c1ccccc1cc2)(C)C # Smarts: Unknown # Reference code: KEVDUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.43529442 27.30260194 33.40914256 C 35.43492743 28.27623669 33.54233341 C 34.89788886 28.85710929 32.41215911 C 35.43324483 28.56612741 31.13043172 C 36.67434527 28.22441458 28.63486853 C 37.10912700 27.49168280 29.72087660 C 36.48729608 27.59665288 30.98756438 C 36.88599978 26.85098707 32.15788515 C 37.87042930 25.79527125 32.34704832 C 37.97459668 25.51129123 33.85946928 C 37.35863388 24.10949892 34.28035832 C 35.86041131 24.01550599 33.94292420 C 38.07519656 22.93134589 33.59956524 C 37.55821590 23.94256316 35.80076308 C 38.29973842 23.25676754 27.59705608 C 37.09452195 23.79492123 28.11856040 C 35.88816016 23.70358855 27.37740526 C 34.68431518 24.10027442 27.91863264 C 34.64487412 24.58315837 29.24222670 C 35.80893753 24.72735160 29.96992914 C 37.07179392 24.38582762 29.43069721 C 38.32518389 24.52384486 30.13403829 C 38.65198116 25.09769047 31.43152590 H 37.93235417 27.43244157 34.91708075 H 36.60115308 26.38126560 35.37095333 H 35.08792524 28.56758245 34.53482062 H 37.18502893 28.12004697 27.67770880 H 37.95444339 26.82295313 29.59937911 H 39.01734442 25.48309354 34.19885102 H 35.44781146 23.07115895 34.32517637 H 35.27577787 24.83281474 34.38545391 H 35.69418649 24.03086158 32.85859259 H 37.97822667 22.96022467 32.50769081 H 37.63178447 21.98639555 33.94431804 H 38.28975344 22.82114043 26.59709175 H 35.92922354 23.28048834 26.37236176 H 33.76516269 24.01496062 27.33912973 H 33.69119018 24.85146688 29.69647058 H 35.75102813 25.10684121 30.98439991 H 37.22299740 22.94554796 36.11936238 H 36.99332940 24.67795151 36.38819861 H 38.61960365 24.04022227 36.07270819 C 34.97694591 29.26911706 29.98562194 C 35.57388018 29.09681915 28.75536860 H 34.09485535 29.59114209 32.49049826 H 34.15645335 29.97826992 30.10691088 H 35.21725568 29.65171708 27.88769643 C 40.53026272 23.75508344 30.65667258 C 39.43837845 23.82819672 29.63443015 C 39.44138192 23.22059726 28.37060598 C 40.13686329 24.79734655 31.72102317 C 41.06411412 26.08465425 31.65273063 C 42.50443586 25.64856830 31.99128790 C 41.03669573 26.73950604 30.26067187 C 40.66007553 27.14806671 32.68758803 H 39.14435535 22.90185760 33.85236821 H 41.52704526 23.92105430 30.22875486 H 40.55166535 22.73919844 31.08595267 H 40.34291045 22.72499604 28.00735473 H 40.28205478 24.38899720 32.72872112 H 42.92935979 24.96468527 31.24516813 H 42.54532919 25.14574953 32.96878403 H 43.16397029 26.52637027 32.04026795 H 40.04505345 27.14956919 30.03240463 H 41.30468480 26.03876536 29.45894901 H 41.75307885 27.57228800 30.22310421 H 39.64531923 27.52804704 32.51925748 H 40.72020806 26.76232199 33.71495054 H 41.34721904 28.00335731 32.61898759 NAME = C28H16N2(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C28H16N2/c29-17-27(23-13-5-1-9-19(23)20-10-2-6-14-24(20)27)28(18-30)25-15-7-3-11-21(25)22-12-4-8-16-26(22)28/h1-16H # SMILES : N#CC1(c2ccccc2c2c1cccc2)C1(C#N)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: KILQUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.19755227 36.95337232 32.41728003 C 16.01974350 37.79649651 33.51914501 C 12.74382882 40.53469274 33.14722591 C 12.40682301 39.20005276 33.38075374 H 16.65899654 34.96577010 31.72210105 H 16.08175246 37.35490795 31.41119283 H 15.77467770 38.84686692 33.37214101 H 13.85052362 42.26153004 33.81914418 H 12.31302754 41.05810464 32.29383382 H 11.71234395 38.68273168 32.71889828 C 16.16817480 37.26027879 34.79204344 C 14.18278364 40.56619003 35.10752889 C 13.61424633 41.21458773 34.00556857 C 11.95978547 36.15380931 34.53550712 C 11.91717676 34.96423073 35.26479836 C 12.65924334 34.81969278 36.44085070 C 13.48018165 35.85493411 36.90012215 C 14.39905502 38.27488177 36.39056572 C 13.86865286 39.22968087 35.31950355 C 12.96779427 38.54751363 34.47929729 C 12.77332442 37.19200321 34.99036177 C 13.54834703 37.02458001 36.15371667 C 14.20894050 38.82465685 37.73024209 N 14.05106683 39.26555190 38.79439357 H 14.85786930 41.10130577 35.77318347 H 11.35884026 36.26980999 33.63365033 H 11.28572655 34.14435739 34.92292620 H 12.59548684 33.89346359 37.01084728 H 14.04504879 35.73852778 37.82332980 C 16.62734314 36.91452091 38.49470277 C 17.02112632 35.75494442 39.17168350 C 17.25126976 34.56404733 38.47494428 C 17.11262607 34.50942086 37.08674193 C 16.71143351 35.07831829 33.87311379 C 15.97533413 37.93277317 36.15350330 C 16.46145690 36.84856305 37.11701599 C 16.72288959 35.66257145 36.40437302 C 16.53979336 35.91491014 34.97637926 C 16.77005222 39.15117568 36.28384997 N 17.40843609 40.11713597 36.38925296 H 16.45181894 37.83897721 39.04221095 H 17.15326359 35.78400586 40.25258929 H 17.55602206 33.67192370 39.02181126 H 17.31290623 33.58304435 36.54851846 H 16.99425267 34.03380716 34.00329690 NAME = C36H28N4P4:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C36H28N4P4/c1-5-17-29(18-6-1)41-37-33-25-13-14-26-34(33)38(41)44(32-23-11-4-12-24-32)40-36-28-16-15-27-35(36)39(42(40)30-19-7-2-8-20-30)43(37)31-21-9-3-10-22-31/h1-28H/t41-,42+,43-,44+ # SMILES : c1ccc(cc1)p1n2p(c3ccccc3)n3p(n(p(n1c1c2cccc1)c1ccccc1)c1c3cccc1)c1ccccc1 # Smarts: Unknown # Reference code: KILVIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.43386150 31.03718999 36.33141804 H 23.27658204 32.60142782 35.73869312 P 25.66157001 31.86728281 40.12069914 P 25.32080346 33.15074819 42.89474448 N 24.91941610 33.06952691 41.18847712 N 26.66016765 33.09655240 39.33512891 C 25.01832665 34.33366810 40.51932330 C 25.99862855 34.35542826 39.50894728 C 26.25091604 35.52429921 38.79453090 C 24.27741882 35.47567516 40.80991293 C 24.32031493 31.71034747 38.86128528 C 23.28975076 30.81162298 39.17722293 C 22.25141726 30.57667090 38.27738361 C 22.24177857 31.22326341 37.03910484 C 24.31241434 32.34073721 37.61017991 C 24.89824108 31.44589107 43.39832154 C 25.67363015 30.73069088 44.32391554 C 25.25806180 29.47755446 44.77504819 C 24.05703917 28.92895376 44.32423490 C 23.26350223 29.64753841 43.42715110 C 23.67575291 30.89875094 42.97297289 H 27.01647454 35.53723487 38.01987325 H 23.52156989 35.44902534 41.59357386 H 23.30752346 30.28543619 40.13352930 H 21.45439672 29.87950567 38.53706863 H 25.11638089 33.02557045 37.34385613 H 27.11698847 31.14974920 37.65221160 H 27.84387948 28.92800628 36.86761363 H 23.73668271 27.94810690 44.67508814 H 22.31776901 29.23170582 43.07856043 H 23.04938001 31.45760737 42.27792314 C 25.51351277 36.67206529 39.09796999 C 24.53414262 36.64797813 40.09361061 H 25.70002356 37.59017257 38.54176598 H 23.95859296 37.54696771 40.31149077 P 28.06285267 31.86728281 42.22810049 P 28.40361921 33.15074819 39.45405516 N 28.80500658 33.06952691 41.16032251 N 27.06425503 33.09655240 43.01367072 C 28.70609603 34.33366810 41.82947633 C 27.72579413 34.35542826 42.83985235 C 27.47350663 35.52429921 43.55426873 C 29.44700386 35.47567516 41.53888670 C 29.40410772 31.71034744 43.48751438 C 30.43467200 30.81162306 43.17157664 C 31.47300539 30.57667088 44.07141605 C 31.48264410 31.22326340 45.30969481 C 30.44805614 32.09909475 45.64235513 C 29.41200831 32.34073719 44.73861975 C 28.82618159 31.44589107 38.95047810 C 28.05079252 30.73069088 38.02488409 C 28.46636088 29.47755446 37.57375145 C 29.66738351 28.92895376 38.02456474 C 30.46092045 29.64753841 38.92164853 C 30.04866976 30.89875094 39.37582674 H 26.70794813 35.53723486 44.32892639 H 30.20285278 35.44902534 40.75522577 H 30.41689919 30.28543616 42.21527037 H 32.27002596 29.87950567 43.81173101 H 32.29056117 31.03718999 46.01738159 H 30.44784063 32.60142782 46.61010652 H 28.60804179 33.02557045 45.00494350 H 26.60743421 31.14974920 44.69658803 H 25.88054320 28.92800628 45.48118600 H 29.98773997 27.94810689 37.67371150 H 31.40665366 29.23170582 39.27023921 H 30.67504267 31.45760737 40.07087649 C 28.21090990 36.67206529 43.25082964 C 29.19028005 36.64797812 42.25518902 H 28.02439911 37.59017257 43.80703365 H 29.76582971 37.54696771 42.03730886 NAME = C15H23O5PS:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C15H23O5PS/c1-13(2)19-21(16,20-14(3)4)12-22(17,18)11-10-15-8-6-5-7-9-15/h5-11,13-14H,12H2,1-4H3/b11-10+ # SMILES : CC(OP(=O)(CS(=O)(=O)/C=C/c1ccccc1)OC(C)C)C # Smarts: Unknown # Reference code: KIWWOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.12327159 41.63486942 40.32261404 H 52.11322235 41.94142934 39.95779777 C 50.46543148 42.78282996 41.06544979 H 51.11490538 43.13309115 41.87542107 H 50.29002959 43.61985088 40.37643730 H 49.49865484 42.47214429 41.48501820 C 50.29224110 41.07801175 39.17796053 H 49.32510308 40.70738964 39.54438535 H 50.10290733 41.86636796 38.43644712 H 50.82062282 40.25817365 38.67632623 H 53.13942888 35.28657065 42.79782220 P 52.61648253 39.63002806 41.25505245 S 54.57799573 41.59189456 42.60307464 O 55.81175687 41.25540322 41.91730666 O 53.71323176 42.65442338 42.10894619 O 53.41414801 39.61007265 40.01235280 O 51.94242612 38.24567587 41.71433185 C 53.57944394 40.08492368 42.75883023 C 52.70297489 36.99875477 41.55271076 H 53.75688260 37.25865045 41.35996750 C 52.15041919 36.25616788 40.34651051 H 52.27117154 36.85981983 39.43930099 H 52.68686690 35.30777448 40.20611809 H 51.08369658 36.03529723 40.48717691 C 52.58454458 36.23220628 42.85976513 H 51.53286930 36.00288575 43.07791436 C 54.03979284 44.59197510 46.74640697 H 53.30927858 45.07335962 46.09484543 C 54.25422664 45.08064091 48.03323370 C 55.19094324 44.46552317 48.86433168 H 55.36351929 44.84545868 49.87102061 C 55.91230650 43.36056255 48.39911091 H 56.64917362 42.88154597 49.04357161 C 55.69774616 42.87189128 47.11562014 H 56.27504207 42.01567848 46.76694113 C 54.75266694 43.47827167 46.26581057 C 54.47165544 43.00850757 44.91190881 H 53.75809412 43.60595563 44.33657249 C 54.99036598 41.93672621 44.29133142 H 55.72127641 41.24859033 44.71605524 H 54.27352591 39.27142912 43.00798488 H 52.87507916 40.23849647 43.58609889 H 52.99049854 36.81439696 43.69715122 H 53.69097636 45.94380356 48.38701930 NAME = C37H45NO5:GW5000.v0 # Number of atoms: 88 # Common name: Unknown # InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29-,30+,37-/m0/s1 # SMILES : CO[C@@]1(C)CC[C@H]([C@H]2[C@@H]1CCC(=C2)C[C@@H]1c2c(OC)c(OC)ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C # Smarts: Unknown # Reference code: KOGXAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 51.58156919 37.36005353 44.16609855 C 49.69854459 34.34946847 50.34105312 H 49.22631937 34.05322149 51.29414850 C 50.92272978 35.20476817 50.69493229 H 51.35316402 35.65336020 49.78551222 C 50.51963315 36.31748168 51.66793379 H 51.32227731 37.06999523 51.71953937 C 49.22563899 36.99192081 51.29414462 C 48.43095762 36.50188282 50.32949799 H 47.51545561 37.05337821 50.09789666 C 48.65929014 35.21377257 49.58599337 H 47.71209706 34.65014962 49.60971945 C 49.01120479 35.42327239 48.08627182 H 49.96493156 35.98009876 48.04563429 C 49.25174553 34.06486284 47.41248914 H 48.31217202 33.49071212 47.38286197 H 49.56168048 34.20984661 46.36821128 C 50.32514981 33.25636362 48.13966656 H 50.50566704 32.29688852 47.63049568 H 51.28466244 33.79690717 48.09938434 C 49.98202486 33.01184740 49.61657973 C 48.80224894 38.20198767 52.08443305 C 47.98564646 36.31805355 47.33675712 H 48.06239578 37.31628683 47.79762661 C 46.52641293 35.85792668 47.46365922 H 46.38480497 34.84229579 47.06550055 H 45.86704062 36.52615016 46.89193743 H 46.17015894 35.85893412 48.50185879 C 48.35225618 36.47998802 45.85467845 H 49.43099932 36.63135304 45.72216978 H 47.83756423 37.34563211 45.41702342 H 48.06814343 35.59524716 45.26642391 C 51.07880504 32.19908092 50.31089990 H 50.85680854 32.08392170 51.38051634 H 51.16654446 31.19755016 49.86917182 C 48.54739149 31.08934057 49.06995448 H 48.56190918 31.20450471 47.97184898 H 47.56118519 30.70807451 49.36143436 H 49.30331617 30.33550152 49.35018060 H 50.43088323 35.91000384 52.69236462 H 48.55705190 37.91224100 53.12080325 O 50.49620946 39.07707749 44.58981004 N 50.49534931 39.59710351 50.90114401 C 49.13806843 40.32967235 46.22376283 H 48.50098294 40.81681470 45.48733519 C 50.14365828 39.48159302 45.85552536 C 50.93617608 38.80183754 46.80389525 C 50.77649002 38.96928190 48.14876874 H 51.34690774 38.40478080 48.88211766 C 49.78872383 39.90511524 48.57938484 C 49.62125033 40.20460785 49.96041120 C 49.85420330 39.33187154 52.19354513 H 47.48226485 43.29708632 51.62210423 C 48.56654308 41.43650124 51.82266296 C 48.62585350 41.08914291 50.39623869 C 47.75501892 41.65864566 49.43323159 H 46.94408699 42.30812921 49.76228273 C 47.92024865 41.41702753 48.08897508 H 47.25180296 41.88277296 47.36374877 C 48.94654372 40.56009103 47.61841050 H 47.87618826 38.60513678 51.65063598 O 49.81672223 39.98677201 54.97558468 O 48.61995915 42.24158678 55.93732383 H 50.64809372 39.00211223 52.87627297 C 49.21372008 40.58426244 52.74603226 C 49.23611626 40.88708107 54.10496696 C 48.58834506 42.04893055 54.58424774 C 47.95638796 42.89903129 53.67104153 H 47.46313508 43.80604449 54.01390601 C 47.95351927 42.59625161 52.30992938 C 51.03100974 40.43822871 55.59117517 H 50.85882753 41.31767454 56.22733927 C 47.93981966 43.37799973 56.45886109 H 48.37333687 44.31893769 56.08361909 H 48.06871859 43.32817680 57.54465523 H 46.86529707 43.35066821 56.21826536 O 51.78620456 37.93830107 46.14864166 H 51.71751237 34.59956597 51.15020247 H 52.06027500 32.67791122 50.20672748 C 51.67725353 38.27914583 44.75887308 H 52.56268224 38.86627586 44.45433027 C 51.80246900 40.24986551 51.01807371 H 52.24277138 40.37325805 50.02180923 H 52.47222311 39.61518902 51.61538330 H 51.74780818 41.24875016 51.49222271 H 51.78690973 40.67997947 54.82605994 H 51.38813392 39.60494403 56.20610742 NAME = C30H44O4S5Si2:GW5000.v0 # Number of atoms: 85 # Common name: Unknown # InChI=1S/C30H44O4S5Si2/c1-15(2)40(16(3)4,17(5)6)23-13-21-25(35-23)27-29(38(21,31)32)30-28(37-27)26-22(39(30,33)34)14-24(36-26)41(18(7)8,19(9)10)20(11)12/h13-20H,1-12H3 # SMILES : CC([Si](c1sc2c(c1)S(=O)(=O)c1c2sc2c1S(=O)(=O)c1c2sc(c1)[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)C # Smarts: Unknown # Reference code: KOKNUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 146, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.92535821 28.01906854 24.41488556 C 26.67915950 28.47331974 25.70598284 H 26.98028676 27.93081625 26.59922085 C 26.00017878 29.70311856 25.72340923 C 25.71308852 30.21587604 24.46755966 C 25.01028173 31.47113928 24.50192536 C 24.75059532 31.93816060 25.78627290 S 25.39487410 30.78585464 27.01237566 O 24.30618367 30.15998504 27.73563178 Si 27.90231323 26.48422100 23.89728658 C 27.32948919 25.99496856 22.14080153 H 27.39190848 26.94299330 21.57312586 C 25.87028891 25.51559641 22.07193658 H 25.76033603 24.51441023 22.51071807 H 25.17844591 26.18437426 22.60170863 H 25.53120283 25.44787520 21.02673917 C 28.27068454 24.99477399 21.44772969 H 27.94769149 24.81401804 20.41077170 H 29.30942724 25.34875883 21.40852831 H 28.27409095 24.02107909 21.95716034 C 29.75011489 26.98023708 23.85644035 H 30.28504038 26.06975642 23.53140846 C 30.28387968 27.37134520 25.24318092 H 29.75087639 28.24345397 25.64995585 H 30.19391232 26.55578928 25.97355873 H 31.34960491 27.64214386 25.18807456 C 30.03259812 28.08648352 22.82740905 H 31.10961028 28.31036089 22.78187309 H 29.71395397 27.81300032 21.81204092 H 29.52010591 29.02236279 23.09392854 C 27.62203538 25.17663866 25.26195137 H 28.01791084 25.66780270 26.16999961 C 26.15102845 24.82695746 25.53978065 H 26.06544944 24.21691920 26.45220032 H 25.52414031 25.71742701 25.67810185 H 25.71334771 24.24157989 24.72042606 C 28.46068946 23.90715211 25.03370583 H 28.10425326 23.34277526 24.16028918 H 29.52564444 24.12533689 24.87415724 H 28.39105971 23.23322738 25.90144412 O 26.49782405 31.38678426 27.73523380 S 22.52761014 35.94355173 23.25332063 C 21.89844179 37.07933146 24.41488556 C 22.14464051 36.62508026 25.70598284 H 21.84351321 37.16758374 26.59922085 C 22.82362123 35.39528144 25.72340923 C 23.11071151 34.88252398 24.46755967 C 23.81351830 33.62726073 24.50192536 C 24.07320469 33.16023941 25.78627290 S 23.42892589 34.31254535 27.01237566 S 24.41190003 32.54920002 23.29076799 O 24.51761632 34.93841496 27.73563180 Si 20.92148677 38.61417900 23.89728658 C 21.49431081 39.10343144 22.14080153 H 21.43189151 38.15540670 21.57312586 C 22.95351109 39.58280359 22.07193658 H 23.06346396 40.58398977 22.51071806 H 23.64535409 38.91402574 22.60170863 H 23.29259717 39.65052480 21.02673916 C 20.55311545 40.10362601 21.44772969 H 20.87610850 40.28438196 20.41077170 H 19.51437275 39.74964117 21.40852831 H 20.54970904 41.07732091 21.95716033 C 19.07368511 38.11816291 23.85644036 H 18.53875962 39.02864357 23.53140846 C 18.53992032 37.72705480 25.24318092 H 19.07292361 36.85494602 25.64995586 H 18.62988768 38.54261072 25.97355873 H 17.47419509 37.45625614 25.18807456 C 18.79120188 37.01191647 22.82740905 H 17.71418973 36.78803911 22.78187309 H 19.10984603 37.28539968 21.81204092 H 19.30369409 36.07603721 23.09392854 C 21.20176461 39.92176134 25.26195137 H 20.80588916 39.43059730 26.16999961 C 22.67277155 40.27144254 25.53978065 H 22.75835056 40.88148080 26.45220033 H 23.29965969 39.38097299 25.67810185 H 23.11045229 40.85682011 24.72042606 C 20.36311054 41.19124789 25.03370583 H 20.71954674 41.75562474 24.16028918 H 19.29815556 40.97306311 24.87415724 H 20.43274028 41.86517262 25.90144411 O 22.32597594 33.71161573 27.73523379 NAME = C5H5NO:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H # SMILES : Oc1cccnc1 # Smarts: Unknown # Reference code: BIRYIK10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.18121953 41.97504036 33.73731954 H 23.17179858 40.99559028 35.39085910 H 21.99729105 41.05512438 33.17904205 N 21.74582271 43.11069210 33.17146690 C 21.95261187 44.25615963 33.82433130 C 22.60068006 44.32425775 35.06731009 H 21.59454940 45.17635682 33.35656458 C 23.05118554 43.13848336 35.65062219 O 22.75327281 45.55775792 35.63726524 H 23.55988141 43.15117850 36.61721652 H 23.21332712 45.46166502 36.48669158 NAME = C14H21NO:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H21NO/c1-13(2,3)12(15-16)14(4,5)11-9-7-6-8-10-11/h6-10,16H,1-5H3/b15-12+ # SMILES : O/N=C(/C(c1ccccc1)(C)C)\C(C)(C)C # Smarts: Unknown # Reference code: KOPFUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.94309462 36.29147996 30.86432085 H 29.45821748 35.31068994 30.95816300 H 29.23991389 37.06016647 31.19265557 H 28.90804829 31.70136240 32.25409070 H 29.36103306 33.95108523 33.17166728 H 29.05424998 38.28327353 33.93794150 O 29.57340551 37.90048403 33.21359210 N 30.20579301 36.82328404 33.88397213 C 33.18486162 35.41257021 34.18373271 C 31.69697878 35.01900033 34.03084262 C 30.99142790 36.09625350 33.16650974 C 31.27474424 36.31319512 31.65616715 C 32.17184824 35.25493010 30.97912947 C 31.47762794 33.62351263 33.43434315 C 32.50722495 32.68633958 33.29375686 C 32.25426509 31.41307008 32.77859733 C 30.96341795 31.05063079 32.39610254 C 30.18003968 33.23871244 33.06285478 C 31.98249975 37.68200004 31.49672338 H 33.24402469 36.43447627 34.57912475 H 33.75107300 35.38066036 33.24709474 H 30.16082597 36.45241351 29.79872311 H 31.38756973 38.50444756 31.90529122 H 32.15932287 37.87916945 30.42961168 H 32.95808346 37.67587393 32.00169499 H 32.31743938 35.56657174 29.93504986 H 31.71562910 34.26014536 30.96455384 H 33.16806145 35.16832914 31.42576424 H 33.52699464 32.94943651 33.57079987 H 33.07516510 30.70347116 32.67162585 H 30.76755582 30.05942273 31.98763446 C 31.11684205 34.96562607 35.46709783 H 33.68554573 34.75151451 34.90400833 H 31.28160244 35.90912300 35.99985814 H 30.04030186 34.76465603 35.46474274 H 31.61960003 34.15433036 36.01099749 NAME = C11H9BrF3N:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H9BrF3N/c12-9-3-1-7(2-4-9)10-5-8(6-16-10)11(13,14)15/h1-4,8H,5-6H2/t8-/m1/s1 # SMILES : FC([C@H]1CN=C(C1)c1ccc(cc1)Br)(F)F # Smarts: Unknown # Reference code: ZARXIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 13.81643634 32.93988669 27.31968035 C 16.34495784 33.54951546 28.77736317 H 16.21346980 33.61463120 26.59883393 H 16.76254804 32.54605919 28.62517512 Br 20.99790165 33.64424521 34.16576690 C 18.94097861 32.94833600 32.30728169 C 18.12855702 33.15739091 31.19350557 H 18.84303999 32.04235103 32.90194141 H 17.39443142 32.39504174 30.93439160 H 15.54317963 33.45117932 29.52559326 F 13.73133255 34.86615390 28.35240450 N 17.45492315 35.63566485 28.55661691 C 15.84646691 34.18378377 27.46301720 C 16.48162028 35.60782672 27.47657199 C 14.33885358 34.19909639 27.33143695 H 15.73325658 36.39743861 27.65111674 H 16.97228972 35.85112130 26.52420876 C 17.38709750 34.55223251 29.24668757 C 20.01937428 35.08808967 31.89740436 C 19.20190694 35.28343988 30.79173216 C 19.88117677 33.91759785 32.64870742 C 18.24403796 34.32303975 30.42028219 H 20.75902495 35.83529585 32.17881322 H 19.28975658 36.18852141 30.19250002 NAME = C18H25NO2(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H25NO2/c20-13-15-8-4-10-18(15)11-5-9-16-12-17(21-19(16)18)14-6-2-1-3-7-14/h1-3,6-7,15-17,20H,4-5,8-13H2/t15-,16+,17-,18+/m0/s1 # SMILES : OC[C@@H]1CCC[C@]21CCC[C@H]1N2O[C@@H](C1)c1ccccc1 # Smarts: Unknown # Reference code: KUKFOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.00085307 40.21439284 42.09799033 H 34.77613968 39.10261498 42.44502232 O 35.80803151 39.17565844 44.19604705 H 35.89179333 39.83991191 44.92025051 C 35.20903464 41.17220118 42.84956124 C 34.84402627 39.75693062 43.32792105 H 33.83867556 39.75294013 43.79141084 C 36.67263700 41.21706550 48.26057965 C 37.63649298 40.50679686 47.53889030 H 37.69479398 40.63424701 46.45936354 C 37.50530239 40.21432850 50.31015476 C 36.62015188 41.06817593 49.65208205 H 33.44521984 40.86537139 45.42545675 H 34.37415968 40.34911415 47.53771559 C 38.52305084 39.65276796 48.19604536 H 39.26818653 39.10371002 47.62009758 C 38.45939951 39.50070209 49.58212182 H 39.15355940 38.83420803 50.09373646 H 37.45452579 40.11114292 51.39433020 H 34.32750658 41.55030051 42.30801567 H 36.12050164 41.09878713 40.83993232 C 37.29261612 42.34910967 42.23818410 H 36.93746531 43.25177032 41.71750097 H 38.34746224 42.21676646 41.96399724 O 36.08864950 42.55233951 46.27346677 N 35.36871431 41.66851323 45.32193722 C 35.58100257 42.23945663 43.96463758 C 37.09265744 42.47976299 43.74847445 H 37.42164890 43.43820376 44.16678571 H 37.65302619 41.68504369 44.26252585 H 35.88085233 41.62907492 50.22814071 C 33.99309302 41.70446904 45.87765608 C 35.66576083 42.11575651 47.57114305 H 35.54925264 43.03836321 48.16132734 C 34.28680618 41.42600991 47.35252578 H 33.51077768 41.82751790 48.01525007 C 33.22668409 43.00957003 45.62912780 H 33.63887872 43.81059235 46.26266093 H 32.18100399 42.86469394 45.93912377 C 33.32059700 43.42564271 44.16180702 H 32.79904171 44.37919534 43.99743135 H 32.80848621 42.68161394 43.52785912 C 34.78990373 43.55115785 43.75675574 H 35.26235541 44.34318702 44.35809199 H 34.87768655 43.85768905 42.70464469 NAME = C21H16O3(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H16O3/c1-24-21-14-8-4-2-6-12(14)18(13-7-3-5-9-15(13)21)19-16(22)10-11-17(23)20(19)21/h2-11,18-20H,1H3/t18-,19-,20-,21-/m1/s1 # SMILES : CO[C@]12[C@@H]3C(=O)C=CC(=O)[C@@H]3[C@H](c3c1cccc3)c1c2cccc1 # Smarts: Unknown # Reference code: KUKWOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.35114707 44.20040136 29.12095817 C 19.54893726 43.25528791 25.85907409 H 20.59866569 43.04987782 26.07316531 C 18.61296870 43.25142295 26.88976708 C 19.13420680 43.54795734 24.55736402 H 19.86058796 43.55929973 23.74505674 C 17.79583586 43.85072942 24.30189652 H 17.48052077 44.10897030 23.29112573 C 16.85438625 43.83704664 25.33522220 H 15.81998446 44.10671870 25.13157956 C 17.26007225 43.51040180 26.62810126 C 16.37446628 43.48555231 27.87142642 C 18.91063775 43.03155880 28.34615120 H 19.97504492 42.85784306 28.54080386 C 18.07828672 41.75923604 28.78126357 H 18.41109012 40.92721333 28.14789364 C 16.56654433 42.02969664 28.55609300 H 16.16075590 41.29383227 27.85045978 C 15.70706388 41.95439952 29.81067316 C 16.35272012 42.10729683 31.13067175 H 15.67984593 42.33582688 31.95861084 C 17.65566461 41.82736383 31.32051567 C 18.52091962 41.42109164 30.19963476 C 14.21341608 42.92360412 26.90792708 H 13.76848821 42.18331832 27.58524556 H 13.42219103 43.52836091 26.44947629 H 14.76705380 42.40635850 26.11108149 O 15.03713210 43.84410254 27.63956250 O 14.49837664 41.75674056 29.75638029 O 19.60138252 40.87826668 30.40143531 H 18.11260131 41.81618314 32.31136917 C 16.31164835 45.44680897 29.55644913 H 15.25549671 45.61592644 29.35511663 C 17.00400780 46.21196412 30.50103089 H 16.48326851 47.00288505 31.04069731 C 18.35430349 45.96895403 30.75760497 H 18.88420919 46.56962067 31.49666117 C 19.03182484 44.95569231 30.07141875 H 20.08342116 44.75410842 30.27945444 NAME = C24H37N3O4S2:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C24H37N3O4S2/c1-17(2)23(26-32(28,29)21-11-7-19(5)8-12-21)15-25-16-24(18(3)4)27-33(30,31)22-13-9-20(6)10-14-22/h7-14,17-18,23-27H,15-16H2,1-6H3/t23-,24-/m1/s1 # SMILES : CC([C@H](NS(=O)(=O)c1ccc(cc1)C)CNC[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C)C # Smarts: Unknown # Reference code: LAHKIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.44864242 39.43336048 41.23292555 H 40.62343959 39.10122453 40.19747282 C 39.23449667 38.64087804 41.77941864 H 39.13743285 38.89129717 42.85096873 C 39.48683952 37.13363391 41.66892456 H 38.66084793 36.56857213 42.12153961 H 40.41867418 36.84359030 42.16745801 H 39.56526534 36.82792587 40.61466956 C 37.92909519 39.02862685 41.07312373 H 38.01002223 38.87964754 39.98501188 H 37.63402278 40.07080641 41.24755424 H 37.10693886 38.39195766 41.42667929 C 40.27612265 40.96519609 41.23180259 H 41.11843140 41.40032357 40.67565633 H 39.35733061 41.24263113 40.69100414 C 40.83417935 42.85764192 42.70683283 H 41.83277359 42.88492006 42.24728884 H 40.96491621 43.08982684 43.77464811 C 39.93887755 43.93735896 42.05605344 H 39.71425317 43.59842049 41.03388803 H 41.37733281 44.93386410 39.94740751 N 41.64660634 39.08724900 42.02110500 H 41.73505520 39.71080396 42.83152762 N 40.32987945 41.49454531 42.59971875 H 39.40597804 41.44795728 43.03251128 N 38.64774551 43.94858149 42.76898183 S 43.10464318 38.78460879 41.30919535 S 37.20146221 43.87820520 41.95863012 O 42.87088541 37.83831673 40.23730329 O 36.18800413 44.03001013 42.98158455 O 37.25964559 42.71174207 41.09956266 C 40.57452427 45.34586705 41.94008029 H 39.77786636 46.00205734 41.55348265 C 41.04295854 45.92335733 43.28244646 H 41.89314370 45.36312677 43.69577827 H 40.24788047 45.92897990 44.04300571 H 41.36703409 46.96512064 43.15722049 C 41.70833008 45.35446196 40.90740735 C 37.15467803 45.30963616 40.89268905 C 37.57105548 45.20139964 39.56506151 H 37.84129017 44.22628939 39.16316988 C 37.62055326 46.34514613 38.76911960 H 37.94565589 46.25918429 37.73130609 C 37.25423602 47.59926792 39.27471234 C 36.82666192 47.67811586 40.61028716 H 36.52521482 48.64306438 41.02075071 C 36.77483380 46.54783295 41.41938163 H 36.43269946 46.61567249 42.45140711 C 37.28327084 48.82595215 38.40442227 H 36.27130636 49.07910626 38.05396193 H 37.91116020 48.67701365 37.51775458 H 37.66231881 49.69888548 38.95190543 H 38.58393074 44.56357906 43.57912198 C 43.62173527 40.32451454 40.55189224 C 44.23854997 41.30232722 41.33455776 H 44.48586243 41.08467860 42.37291933 C 44.53723492 42.54233721 40.77298374 H 45.02566459 43.30277900 41.38478708 C 44.22677529 42.83030296 39.43635222 C 43.62285772 41.82547190 38.66583359 H 43.38684496 42.02114087 37.61839402 C 43.32362381 40.57882066 39.21075304 C 44.54841140 44.17166908 38.83493313 H 45.33927404 44.08500905 38.07560751 H 44.89258802 44.88209142 39.59605809 H 43.67047783 44.60741965 38.33805688 H 42.57527183 44.76986410 41.24296187 O 44.02136150 38.50884154 42.39621339 H 42.05507861 46.37999756 40.72173524 NAME = C20H16ClN3S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H16ClN3S/c21-16-12-10-15(11-13-16)14-22-18-8-4-5-9-19(18)24-20(25)23-17-6-2-1-3-7-17/h1-14H,(H2,23,24,25)/b22-14+ # SMILES : Clc1ccc(cc1)/C=N/c1ccccc1NC(=S)Nc1ccccc1 # Smarts: Unknown # Reference code: LAPPOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.87225133 43.81674758 40.37864561 C 30.21357920 45.09650650 39.93835184 H 29.78749773 45.97149920 40.42529441 H 30.17127980 39.67993209 36.47349985 H 29.68218636 39.04395120 38.83310809 H 36.49173649 43.52454402 32.46460262 N 33.12270749 43.28835767 36.52092964 N 34.68394398 41.26348188 36.06886526 N 34.70937918 39.23283538 37.13368338 S 36.84566364 39.65635660 35.64837877 C 31.65267818 44.10066654 38.24373400 C 31.29016789 42.82243700 38.70940996 H 31.70839665 41.94156824 38.22718640 C 30.40770871 42.67624473 39.76871406 H 30.13220009 41.68557571 40.12551566 C 31.10160936 45.22903570 38.87511841 H 31.37403096 46.22639835 38.52611603 C 32.58457534 44.28123708 37.13836072 H 32.81735052 45.32754366 36.87295556 C 33.99469485 43.44140465 35.44389775 C 34.85610288 42.33002039 35.19142575 C 35.75624209 42.37729595 34.12029523 H 36.42194527 41.53482761 33.95313507 C 35.79109045 43.50180699 33.29892875 C 34.93515466 44.58526966 33.52076555 H 34.95586880 45.44792126 32.85566087 C 34.04242639 44.55059963 34.58676065 H 33.34953828 45.37748475 34.74267551 C 35.35547329 40.09454993 36.26376560 C 33.36637281 39.22901219 37.56743688 C 32.30007218 39.51336610 36.69625776 H 32.49899072 39.76032565 35.65488991 C 30.98727213 39.45553268 37.15997991 C 30.71183094 39.09566403 38.48113137 C 31.76894856 38.79858692 39.34370883 H 31.56993939 38.51659766 40.37754343 C 33.08651248 38.87267113 38.89638576 H 33.91197454 38.66105120 39.57660744 H 35.31519898 38.48506872 37.45643446 H 33.88506047 41.45791442 36.68703703 NAME = C43H38F5P:GW5000.v0 # Number of atoms: 87 # Common name: Unknown # InChI=1S/C43H38F5P/c1-24(2)30-22-31(25(3)4)43(32(23-30)26(5)6)49-41(28-18-12-8-13-19-28)33(27-16-10-7-11-17-27)34(42(49)29-20-14-9-15-21-29)35-36(44)38(46)40(48)39(47)37(35)45/h7-26H,1-6H3/t49-/m0/s1 # SMILES : CC(c1cc(C(C)C)c(c(c1)C(C)C)p1c(c2ccccc2)c(c(c1c1ccccc1)c1ccccc1)c1c(F)c(F)c(c(c1F)F)F)C # Smarts: Unknown # Reference code: LAVRUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.94607548 22.87505117 32.61481570 H 33.89029685 23.04547597 33.69702304 H 33.81233144 21.79946308 32.43148129 H 33.10083851 23.39935406 32.14588579 H 33.88577865 25.50320936 31.31672706 H 33.21693428 27.63948873 31.08687411 C 33.25616836 28.93898855 32.79240706 H 33.96015714 29.52753468 33.39794022 H 32.73854417 28.24304769 33.46544880 H 32.51238192 29.63425318 32.37878821 C 39.93631459 23.23412800 29.21833976 H 39.82984207 22.76811795 28.23857451 H 41.35790308 24.71383733 28.53866689 P 37.85683811 23.95749432 33.93730548 C 37.00981335 22.64756959 34.80972135 C 37.46525738 21.43349954 34.31917498 C 38.30352581 21.55473879 33.14124938 C 38.52046578 22.84956181 32.70319629 C 36.09131601 22.91608986 35.91315160 C 34.99315026 22.07571673 36.18468660 H 34.83781148 21.18396382 35.58038553 C 34.09328620 22.38482286 37.20068458 C 34.25844803 23.53940446 37.96987236 H 33.55051504 23.77797107 38.76320722 C 35.33951336 24.38430059 37.71141926 C 36.24359602 24.07488064 36.69924687 H 37.10037167 24.72542905 36.51998889 C 37.22071732 20.12040018 34.96233778 C 36.49890856 19.11522549 34.30010746 H 36.09122737 19.31295616 33.30859802 C 36.27482130 17.88214178 34.91166105 H 35.70676874 17.11408494 34.38653064 C 36.77028368 17.63427275 36.19314376 H 36.59637030 16.66999939 36.67032790 C 37.48817746 18.62851393 36.86064178 H 37.87878119 18.44219043 37.86107009 C 37.71089885 19.86198274 36.25075801 H 38.27121089 20.63956588 36.76940924 C 39.31220152 23.32475984 31.57082300 C 39.20309522 22.73969855 30.29465331 H 38.50712048 21.91831510 30.13725228 C 40.78798916 24.32823463 29.38357166 C 40.89866030 24.92618424 30.64060794 C 40.17237139 24.43020288 31.71972307 H 40.28336725 24.88134906 32.70606332 C 39.00181086 20.36967901 32.57901454 F 40.80820555 20.66064318 34.08607742 C 40.23809225 19.96323593 33.08920236 F 42.09503934 18.47776467 33.11179686 C 40.90934300 18.84256551 32.60226983 F 40.97111184 17.01592650 31.09418607 C 40.33684484 18.09370478 31.57344936 F 38.54934276 17.75074948 30.05561618 C 39.10231462 18.47066097 31.04449386 F 37.26024012 19.93051876 31.02615269 C 38.45701113 19.59512229 31.55409008 C 35.58942619 24.78877331 32.41662971 C 35.29534074 23.34549461 32.04922811 H 36.06883402 22.72396536 32.51153463 C 35.39098697 23.11911731 30.53185112 H 34.59199090 23.64421040 29.98870613 H 35.30467102 22.04825334 30.30123974 H 36.35271726 23.47497909 30.14158191 H 35.48443039 25.28655145 38.30614671 H 41.56188069 25.77941245 30.78464383 C 36.69093644 25.17218994 33.21984346 C 36.91835069 26.54027223 33.51144581 C 36.03414083 27.49327986 32.99897899 H 36.21246251 28.54588703 33.22509603 C 34.93688721 27.14104694 32.21187054 C 34.73944005 25.78818212 31.93529212 C 38.09245565 27.02417756 34.34919489 H 38.63566831 26.12740460 34.68877047 C 39.07535320 27.85638939 33.50993452 H 39.40425134 27.30148646 32.62156499 H 39.96326724 28.11937218 34.10197894 H 38.61659517 28.79371366 33.16350782 C 37.63213680 27.77960541 35.60551774 H 38.49242376 28.02729946 36.24283850 H 36.92867696 27.17725975 36.19548291 H 37.12688068 28.72247403 35.35157893 C 33.98054014 28.18507192 31.66490836 C 34.68557901 29.15383756 30.70113209 H 35.44906441 29.75089777 31.22003998 H 33.96346534 29.85275773 30.25644755 H 35.18341888 28.61072585 29.88722863 NAME = C6H10O5:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H10O5/c7-2-4-1-6(10,3-8)5(9)11-4/h4,7-8,10H,1-3H2/t4-,6-/m0/s1 # SMILES : OC[C@H]1OC(=O)[C@@](C1)(O)CO # Smarts: Unknown # Reference code: ZECCOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 8.30701557 13.81450730 11.92482520 O 10.54079246 14.04804101 9.83978988 O 8.74746460 17.08345040 10.99300253 C 9.41397900 14.29314343 11.95047809 C 10.12648196 15.03675673 10.79769699 C 11.36809903 15.60969717 11.46517015 C 9.20011517 16.05478788 10.11523744 H 9.76356940 13.50194068 9.62752756 H 9.33835165 17.84528838 10.91011099 H 11.18112508 16.65088587 11.76680146 H 9.72136556 16.45622912 9.23173541 H 8.30420821 15.51684430 9.77001097 C 11.56716693 14.74115219 12.71430864 H 12.23267195 15.58395056 10.79293121 H 12.23834223 13.89064510 12.52304039 O 12.23030042 14.67048185 15.07698592 C 12.03271900 15.50191838 13.94315219 H 11.38226993 14.23967968 15.27274259 H 11.30969962 16.31277763 14.15371717 H 13.00607287 15.96554643 13.72505162 NAME = C30H39ClO4:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C30H39ClO4/c1-28(2,3)35-27(33)24-13-12-22-21-11-6-18-16-25(32)26(34-20-9-7-19(31)8-10-20)17-30(18,5)23(21)14-15-29(22,24)4/h7-10,16,21-24,26H,6,11-15,17H2,1-5H3/t21-,22-,23-,24+,26+,29-,30-/m0/s1 # SMILES : O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@H]1Oc1ccc(cc1)Cl)C)CC[C@]1([C@H]3CC[C@@H]1C(=O)OC(C)(C)C)C # Smarts: Unknown # Reference code: LEBHEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.25933972 22.76011698 35.35779068 H 34.29483916 22.40731780 34.95069749 C 34.45445478 22.63361829 37.75643838 H 33.45051592 22.31197815 37.42682215 C 34.50261380 24.18017542 37.83222928 C 34.28376969 24.88550373 36.44426119 C 33.59147821 24.74212598 38.94228079 H 33.75456590 25.82330755 39.04695996 H 32.53613405 24.62438172 38.65468745 C 33.81869928 24.08169126 40.31140737 H 34.82507218 24.33830201 40.68223294 H 33.10686968 24.49010495 41.04342229 C 33.70202873 22.55679312 40.21929840 C 34.71193452 22.06552871 39.15281319 C 34.77693676 20.54663117 39.36153748 H 33.95962821 20.04159743 38.82516875 C 34.62684359 20.37471156 40.89745218 H 33.85222069 19.64252834 41.15487677 C 34.24012021 21.76593848 41.45748072 H 35.13244923 22.30282075 41.81250037 C 32.82867632 24.71681653 35.93508316 H 32.72407527 25.09823149 34.91092045 H 32.12624286 25.26766579 36.57294521 H 32.51465844 23.66614340 35.92221401 C 32.24942988 22.13997444 39.91587930 H 31.90069381 22.52669410 38.95105616 H 31.57258410 22.53338811 40.68663926 H 32.12037835 21.05103241 39.90097873 C 33.26151347 21.71311374 42.61577258 O 32.54182120 20.77074641 42.88703909 O 33.28669707 22.89746212 43.27654739 C 32.34034793 23.19498735 44.37964079 C 32.72839412 24.62309146 44.76279919 H 33.77400806 24.66550245 45.09329294 H 32.09094769 24.98217815 45.58102632 H 32.60911112 25.30039052 43.90729722 C 30.90255456 23.14584260 43.85747994 H 30.61311187 22.12991863 43.57055604 H 30.78770994 23.80888247 42.98929116 H 30.21688587 23.49547211 44.64105923 C 32.57321289 22.23555932 45.54872989 H 33.63108685 22.24147531 45.84273610 H 32.28297672 21.21197360 45.29273758 H 31.97992537 22.56330248 46.41321435 C 34.60699328 26.38751882 36.60501746 H 33.80357878 26.88934822 37.15965039 C 34.83465072 27.11368953 35.27935928 H 33.95643861 27.01437329 34.61427225 O 35.13223576 28.48950884 35.47860747 C 34.10546757 29.36782991 35.67800086 C 32.74199547 29.04231315 35.66955958 H 32.40200308 28.02133565 35.50910003 C 31.78456943 30.03937654 35.87341444 H 30.72579650 29.78645434 35.86643093 C 32.18346042 31.35435613 36.08966292 Cl 30.98432568 32.59418125 36.35061807 C 33.54050470 31.68800984 36.10162235 H 33.84579765 32.71949663 36.26798009 C 34.49309600 30.69838368 35.89725899 H 35.55558543 30.93715613 35.89526364 C 36.01880220 24.99729556 34.61176205 H 36.71497257 24.50660941 33.92815348 H 36.03123882 22.43616597 34.64707783 C 35.47108832 22.12010847 36.73457182 H 35.40687302 21.02660810 36.64398416 H 36.49001450 22.34865609 37.09060235 H 35.54370594 24.42847688 38.11653807 H 35.69301219 22.46985767 39.47256778 H 35.71370356 20.11383490 38.98895558 H 35.55851721 20.02409340 41.35863443 H 35.52617410 26.50178315 37.20159218 C 36.00001475 26.46214965 34.52817396 O 36.80954816 27.10261990 33.87400375 NAME = C16H12ClN5O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H12ClN5O3/c1-10-15(19-18-11-6-8-12(9-7-11)22(24)25)16(23)21(20-10)14-5-3-2-4-13(14)17/h2-9,18H,1H3/b19-15- # SMILES : CC1=NN(C(=O)/C/1=N\Nc1ccc(cc1)N(=O)=O)c1ccccc1Cl # Smarts: Unknown # Reference code: LEFBAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.72011351 42.25597598 42.05315968 C 36.16277449 41.31197269 41.13290175 H 36.19984057 44.08552092 43.10106481 H 34.73158283 42.15586625 42.49908533 H 35.53802871 40.46668406 40.84863213 N 37.78332493 39.09058605 39.96540784 C 38.12637490 38.38818588 38.91206926 C 38.19319175 36.90291891 38.94735482 H 37.90419666 36.54141049 39.93988908 H 39.20954462 36.55124740 38.72104789 H 37.52508567 36.46160708 38.19465898 H 40.09938830 37.23177071 32.17317029 H 39.41697284 37.52918676 34.57266040 O 40.65095489 38.00365596 29.96995857 O 40.57817847 40.16964569 29.66738736 N 40.45882264 39.15771536 30.36482027 Cl 39.88384468 42.61065646 40.31618329 O 38.24353145 41.69117238 37.64046845 N 37.84392636 40.44779352 39.61351852 N 38.75848817 38.90927350 36.57959700 N 38.92624732 39.90094917 35.72656369 C 37.42930074 41.42391613 40.54850017 C 38.26367854 42.49127173 40.92017114 C 37.80915973 43.45192835 41.82598876 C 38.17726751 40.63297283 38.28621161 C 38.40406057 39.25862566 37.79737465 C 39.30601024 39.67926579 34.40967396 C 39.45626859 40.80014843 33.57304047 C 39.83304068 40.63074997 32.24988074 C 40.05836859 39.34045146 31.76867582 C 39.91324321 38.21924772 32.58888377 C 39.53670381 38.38443032 33.91233693 H 38.75588021 40.86379904 36.08473905 H 38.46760525 44.27524341 42.09623225 H 39.27579736 41.79973407 33.96891618 H 39.95664901 41.47882873 31.58088532 NAME = C22H23NO3(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C22H23NO3/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15H,23H2,1-3H3 # SMILES : COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)N # Smarts: Unknown # Reference code: LEFQAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.57158763 34.51661713 36.48519029 H 33.59978961 32.57833325 35.37067138 H 32.49639862 36.27630118 38.02348841 C 35.40997365 33.57600216 30.23327169 H 35.87113957 34.29477446 29.55925503 C 34.32171338 32.79381746 29.82604426 C 33.75662776 31.88708871 30.73034813 H 32.90480884 31.28843621 30.40891680 O 33.74567413 32.84322077 28.58502109 C 34.27951327 33.76788962 27.64501872 H 33.67913933 33.65084642 26.73721819 H 34.19571074 34.80636997 28.00422613 H 35.33437864 33.54852439 27.41270063 C 32.42685155 36.96593288 37.16667438 H 32.22747645 37.97784712 37.53342237 H 31.60015919 36.64760591 36.51122311 N 35.34945612 31.20013996 34.50605763 H 35.77051317 30.39826676 34.03159940 H 35.68688312 31.15657735 35.46999639 C 35.89120596 32.43794494 33.88560651 C 35.30840695 33.64877578 34.63770691 C 35.91396253 34.91487810 34.57332333 H 36.85649097 35.04027261 34.04104253 C 35.34438622 36.02212570 35.18512491 H 35.82287698 36.99959988 35.13490289 C 34.13605759 35.89775222 35.88575998 C 34.10092728 33.54415936 35.33036093 C 35.36951906 32.52803129 32.43877372 C 35.91577940 33.43597332 31.52599768 H 36.76366881 34.05597023 31.81624752 C 34.27309699 31.76383490 32.01539389 H 33.81022053 31.07251016 32.71741138 C 37.42926608 32.38320824 33.95567794 C 38.18775107 31.79872877 32.93690645 H 37.69763622 31.48090737 32.01678331 C 39.56688016 31.60566460 33.05785122 H 40.11178431 31.15001730 32.23361666 C 40.22218553 32.00136093 34.22876592 C 39.47749508 32.57816990 35.26741536 H 39.99468256 32.88010321 36.17766664 C 38.10863113 32.75967648 35.12826329 H 37.55242669 33.20886449 35.95152215 O 41.56491482 31.87081490 34.45759412 C 42.35589133 31.28363869 33.43085332 H 42.03919698 30.25037737 33.21518426 H 42.31977710 31.87550717 32.50197721 H 43.38157050 31.27418832 33.81290142 O 33.65724243 37.04594351 36.45679095 NAME = C34H32N4O6:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C34H32N4O6/c1-34(2,3)44-33(39)31-29(35-25-10-6-4-7-11-25)22-30(23-14-18-27(19-15-23)37(40)41)36(26-12-8-5-9-13-26)32(31)24-16-20-28(21-17-24)38(42)43/h4-21,30,32,35H,22H2,1-3H3/t30-,32+/m0/s1 # SMILES : O=C(C1=C(Nc2ccccc2)C[C@H](N([C@@H]1c1ccc(cc1)N(=O)=O)c1ccccc1)c1ccc(cc1)N(=O)=O)OC(C)(C)C # Smarts: Unknown # Reference code: LELLAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.92945657 19.14615353 23.39128949 H 12.70285139 19.38490852 22.66082849 C 10.78331608 18.45646478 22.99661604 H 10.64356493 18.15485536 21.95984779 C 9.81730079 18.16700477 23.96090677 H 8.90465275 17.64115735 23.67938974 C 9.98452085 18.55202413 25.28831169 O 10.12014173 16.90813880 29.59169747 C 10.39738547 19.19822994 28.07630139 H 10.03328583 18.20285213 27.79027172 C 9.16019661 20.09802485 28.20427076 C 7.08448007 20.61511702 29.35910058 H 6.34884197 20.41924490 30.13566808 C 8.21935685 19.82764744 29.21077331 H 8.38229772 18.99102663 29.88930163 C 9.88195366 15.55414866 30.14304099 C 8.84079425 14.99439647 29.17309457 H 7.93567024 15.61535471 29.17432142 H 8.56066865 13.97458118 29.46592924 H 9.23907322 14.96383832 28.15071790 C 9.30673123 15.65669350 31.55745623 H 8.99601282 14.65969499 31.89767037 H 8.42104254 16.30603635 31.56456796 C 11.14807658 19.23969428 25.70179681 H 9.18688833 18.33519036 25.99499388 O 5.55891299 23.48607447 27.86867489 O 4.90034452 22.24593765 29.54413614 N 5.69365279 22.53729530 28.64542495 C 8.93017290 21.17273179 27.33672863 H 9.63902493 21.37801138 26.53602578 C 7.80148726 21.97687709 27.47549142 H 7.61291402 22.81680695 26.81098603 C 6.89271307 21.68820932 28.48900571 H 13.03971181 20.04392242 24.98197351 O 11.66677706 17.51694227 31.16951530 O 18.59836694 18.84634930 28.24004058 O 17.69705150 16.85492010 28.26427045 N 11.33452572 19.62473612 27.02777800 N 12.83287504 19.87005603 30.84366564 H 12.71470800 18.94807343 31.29956803 N 17.63687863 18.07995375 28.13583835 C 11.12005022 19.00569158 29.39594737 C 12.02593020 19.98438995 29.76116096 C 12.44489068 20.49004038 27.38977575 C 11.01488080 17.77040323 30.14456099 H 10.04265438 16.05326588 32.26347580 C 11.17055899 14.73026778 30.08946547 H 11.58943241 14.74137135 29.07432365 H 10.94696638 13.68711665 30.35034232 H 11.92161212 15.11090783 30.78835041 C 15.23465485 19.92004964 31.14570327 H 15.24541251 18.84435049 30.97044486 C 13.81457038 19.80964329 27.43932554 C 13.94565934 18.42499019 27.58822891 H 13.05741442 17.79688817 27.55122085 C 15.19544387 17.84942188 27.79701070 H 15.31535573 16.77682958 27.93011242 C 16.31513054 18.67575466 27.85172257 C 16.22058303 20.05383819 27.66859582 H 17.11910642 20.66391837 27.71399490 C 14.96581368 20.60932657 27.45458725 C 12.18469870 21.10973863 28.78324017 H 13.01872357 21.76488319 29.04699680 H 11.27219306 21.72216842 28.75349191 H 12.50049316 21.32037674 26.66401236 C 14.01507058 20.60848453 31.09608469 C 16.42053498 20.61308952 31.37716561 H 17.36536298 20.07027007 31.39619475 C 16.40191275 21.99786937 31.55763146 H 17.33103250 22.53995490 31.72940761 C 15.18542009 22.68209092 31.52703111 H 15.16005127 23.75954089 31.68893392 C 13.99227315 21.99269195 31.30966313 H 13.03870409 22.51991882 31.32390026 H 14.87810795 21.68923648 27.32295906 NAME = C16H18BrNO3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H18BrNO3/c1-5-16(2,3)9-10-13-11(17)7-6-8-12(13)18(20)14(10)15(19)21-4/h5-8,20H,1,9H2,2-4H3 # SMILES : COC(=O)c1c(CC(C=C)(C)C)c2c(n1O)cccc2Br # Smarts: Unknown # Reference code: LENTUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.91674442 27.10526743 22.34723815 C 29.54226644 26.20411989 21.36741822 H 28.82800357 25.42023377 21.61017732 C 30.08891269 26.27337213 20.06538149 C 30.84920878 28.13706424 22.07539701 C 31.45564293 29.21690589 22.79244753 C 31.09244292 29.74155678 24.14560144 H 30.69053982 28.92103336 24.75090685 H 28.32556376 29.60924529 23.67976909 H 31.98791343 30.11053225 24.66144920 C 30.01471619 30.89829162 24.15307325 C 30.66317455 32.18367497 23.69300490 H 31.39673925 32.59074489 24.39754362 C 30.45140861 32.84414248 22.55166198 H 29.74357850 32.50035908 21.79760568 H 30.98665942 33.76766335 22.32995328 C 28.79129474 30.52934235 23.30556909 H 29.05086641 30.36135866 22.25272136 H 28.04106021 31.33057260 23.34779906 C 29.57949321 31.08661689 25.62106769 H 28.85501371 31.90723317 25.71152335 H 29.10957462 30.17000560 26.00424197 H 30.43883011 31.32252178 26.26554604 H 29.76855385 25.54305915 19.32339160 C 31.02555341 27.23179529 19.73149324 H 31.47352145 27.29143591 18.74238931 C 31.38614297 28.13973336 20.73660899 O 33.03056586 29.42577266 19.55622081 H 33.48283837 30.28446129 19.83137566 O 33.89687217 31.37441452 21.00503877 O 33.57412196 31.31086292 23.24605786 N 32.27324665 29.15831203 20.67589562 C 32.36640004 29.80865770 21.89736334 C 33.32404380 30.89463925 21.99491486 C 34.43868506 32.45963364 23.35596777 H 33.98525570 33.32385508 22.85440463 H 34.53311729 32.64398519 24.42925880 H 35.41876482 32.25387553 22.91033152 NAME = C25H34B2N2O7:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C25H34B2N2O7/c1-7-32-22(30)24(3,4)28-19-29(25(5,6)23(31)33-8-2)36-27(21-17-13-10-14-18-21)34-26(35-28)20-15-11-9-12-16-20/h9-18H,7-8,19H2,1-6H3 # SMILES : CCOC(=O)C(N1CN(OB(OB(O1)c1ccccc1)c1ccccc1)C(C(=O)OCC)(C)C)(C)C # Smarts: Unknown # Reference code: LENXUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.88011471 29.83284281 30.51020445 C 21.19883305 31.00999119 30.83020040 H 23.03413144 28.17386089 31.27079843 H 21.92757057 29.49338990 29.47504053 H 20.71279400 31.58889097 30.04410337 O 20.87373591 32.27585672 34.96461517 N 21.34670581 32.94864556 36.14815678 C 19.46158131 32.21741347 37.48646209 C 21.76191131 30.71224108 33.18485306 C 22.44232325 29.53082103 32.84134613 C 21.14233644 31.44263125 32.15452897 B 21.75758934 31.22567400 34.65809184 H 18.56345480 32.52769150 38.03145428 H 19.15360058 31.53922822 36.68450311 H 20.13522435 31.68249810 38.16595366 H 22.93460114 28.95679725 33.62739885 H 20.61277237 32.36371598 32.40180794 O 18.03052957 34.00506905 35.88838256 O 19.86183985 35.24873263 35.37558768 C 20.18666870 33.44176368 36.91865656 C 20.68750987 34.32808054 38.07119949 C 19.21153513 34.24003204 36.01505547 C 19.09738396 35.97740906 34.37659227 C 19.20347679 35.30081482 33.02111045 H 22.06300340 34.47978659 34.84154977 H 23.33321402 33.78717235 32.71379504 H 21.09803410 35.28269943 37.72414562 H 19.84816812 34.54294749 38.74356275 H 18.05531326 36.04597161 34.71253944 H 19.54540510 36.97842281 34.36866274 H 18.67336101 35.89658326 32.26540177 H 20.25168421 35.20484111 32.70852955 H 18.75272882 34.30119478 33.04695310 O 23.91334951 32.27585678 36.39182411 O 22.39354274 30.54838800 35.67821962 N 23.44037956 32.94864555 35.20828249 C 25.32550413 32.21741340 33.86997719 C 23.02517411 30.71224111 38.17158619 C 22.34476221 29.53082103 38.51509311 C 22.28562499 29.09240292 39.83759015 C 22.90697075 29.83284284 40.84623479 C 23.58825241 31.00999121 40.52623884 C 23.64474900 31.44263128 39.20191026 B 23.02949614 31.22567398 36.69834740 H 26.22363062 32.52769145 33.32498499 H 25.63348488 31.53922815 34.67193616 H 24.65186109 31.68249803 33.19048563 H 21.85248432 28.95679725 37.72904039 H 21.75295404 28.17386089 40.08564081 H 22.85951491 29.49338992 41.88139871 H 24.07429145 31.58889101 41.31233586 H 24.17431306 32.36371601 38.95463129 O 26.75655572 34.00506860 35.46805729 O 24.92524550 35.24873252 35.98085166 C 22.39354269 33.85484175 35.67821963 C 24.60041674 33.44176360 34.43778273 C 24.09957565 34.32808050 33.28523980 C 25.57555048 34.24003264 35.34138301 C 25.68970139 35.97740895 36.97984706 C 25.58360863 35.30081481 38.33532891 H 22.72408199 34.47978661 36.51488947 H 21.45387149 33.78717243 38.64264430 H 23.68905142 35.28269940 33.63229364 H 24.93891739 34.54294744 32.61287652 H 26.73177207 36.04597159 36.64389982 H 25.24168021 36.97842267 36.98777656 H 26.11372439 35.89658330 39.09103756 H 24.53540120 35.20484111 38.64790978 H 26.03435662 34.30119478 38.30948627 NAME = C19H16N4(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H16N4/c1-23-19-17(18(20)22-23)15(13-8-4-2-5-9-13)12-16(21-19)14-10-6-3-7-11-14/h2-12H,1H3,(H2,20,22) # SMILES : Cn1nc(c2c1nc(cc2c1ccccc1)c1ccccc1)N # Smarts: Unknown # Reference code: LIHCOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 33.65091958 27.76098245 27.19513043 C 34.80245775 27.72590154 26.52690524 C 35.26271887 29.04891392 26.22936867 C 36.36453489 29.68302921 25.61939854 C 34.26820839 29.89454210 26.80499349 H 31.23686872 29.09329025 27.55026569 N 35.35895765 26.50805967 26.16071737 H 34.99559384 25.73219827 26.70724880 H 36.37182345 26.50204181 26.10178829 C 37.45354997 28.94645987 24.93826512 C 38.79755850 29.22844772 25.23390598 H 39.03078089 29.97120046 25.99715774 C 39.82676534 28.55098243 24.58185805 C 39.53110095 27.58515192 23.61788234 C 38.19887002 27.30110049 23.31111481 H 37.95918525 26.55582996 22.55266786 C 37.16762090 27.97303261 23.96617370 H 36.13010698 27.75412839 23.71603526 C 32.13251082 29.46718337 28.06445094 H 32.15012623 29.06718827 29.08709385 H 32.10784258 30.56125302 28.09824156 C 36.37631127 31.07754839 25.66641665 H 37.18181902 31.60957850 25.16479116 C 35.32919723 31.81702749 26.27452894 N 34.26306819 31.22780744 26.83724165 C 35.35288661 33.29925600 26.29326162 C 34.14975374 34.01307058 26.42290589 H 33.22125762 33.45104688 26.50765927 C 34.14504871 35.40499215 26.43976600 H 33.20016119 35.94094819 26.53266600 C 35.34371911 36.11519436 26.33487874 H 35.34018470 37.20505807 26.34940530 C 36.54707048 35.41806800 26.21567628 H 37.48932110 35.96187566 26.14673112 C 36.55186705 34.02434641 26.19356233 H 37.50339292 33.49787384 26.12415942 H 40.86399811 28.77484291 24.83127927 H 40.33576868 27.05677947 23.10693287 NAME = C23H45N2O3P:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C23H45N2O3P/c1-17(2)14-21(28-18(3)26)29(27)24(15-22(4,5)6)19-12-10-11-13-20(19)25(29)16-23(7,8)9/h17,19-21H,10-16H2,1-9H3/t19-,20-,21+/m1/s1 # SMILES : CC(C[C@H]([P@]1(=O)N(CC(C)(C)C)[C@H]2[C@H](N1CC(C)(C)C)CCCC2)OC(=O)C)C # Smarts: Unknown # Reference code: LIJYIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.36972491 23.50644191 33.68756868 O 37.75110995 26.58845735 31.84905454 O 39.22983331 26.95091661 30.14849540 N 37.72949634 25.37615164 34.81453406 C 38.13805051 26.57238145 35.54797873 C 37.04824186 27.58080486 35.90891280 C 39.17859750 27.26166005 34.65795812 C 36.73412629 24.43157471 35.31822774 C 36.96512197 23.71722715 36.68855765 C 38.40203927 23.19126358 36.81801712 C 36.63109052 24.63000876 37.88387076 C 35.98281520 22.53001205 36.70735284 C 38.17348546 25.20002300 31.97913965 C 38.36754206 27.35097435 30.90378615 C 36.99035565 24.28930320 31.66423079 C 36.50982871 24.32226854 30.20057451 C 37.57199874 23.80632707 29.22346084 C 35.20669643 23.52480195 30.06994629 H 38.65544312 26.27924488 36.48367715 H 36.25748292 27.11698876 36.51317533 H 36.57448866 27.94787314 34.98454140 H 38.62745520 27.80968928 33.86716136 H 36.65531123 23.64337400 34.55700179 H 35.74890637 24.92880805 35.34899229 H 38.50911339 22.61213901 37.74657836 H 38.67739233 22.55126754 35.97092023 H 39.13549482 24.00852116 36.85063846 H 37.33823000 25.46239860 37.98853080 H 35.61853836 25.05119402 37.79784619 H 36.03287052 21.99940892 37.66827802 H 34.94345338 22.86400368 36.56704532 H 36.21721884 21.80878162 35.91186930 H 38.99581486 25.02743401 31.27084647 H 36.15265993 24.56605589 32.32346659 H 37.28528058 23.26187528 31.92997735 H 36.28568468 25.37149865 29.94114156 H 37.18824901 23.81211565 28.19389259 H 38.48000544 24.42273267 29.23510860 H 37.85888575 22.77197202 29.46670588 H 34.81589411 23.56664700 29.04393562 H 35.36725921 22.46503002 30.32039899 H 34.42785326 23.91159276 30.74244734 H 36.66949350 24.05514414 38.82041771 C 37.69867542 28.73253501 36.69378576 C 38.89633767 29.35540560 35.95690202 C 37.85349253 28.76657934 30.95813416 H 38.03633788 28.34542342 37.66981051 H 36.95166468 29.50833270 36.91478180 H 39.39022330 30.09461875 36.60363615 H 38.52887764 29.91214820 35.07844359 H 37.97942703 29.24000635 29.98022468 H 36.80683507 28.80350552 31.27752354 H 38.45072612 29.32904023 31.69089849 N 39.94763366 26.16391037 34.04438718 C 41.05668010 26.48552592 33.13445403 C 42.46509020 25.99994708 33.56958205 C 43.45778910 26.57468288 32.54409303 C 42.82524343 26.50033151 34.97485380 C 42.53099871 24.46490396 33.54331214 H 40.42038860 27.83271505 36.33979744 H 41.08130778 27.57900365 33.00160210 H 40.86098139 26.07288432 32.13185722 H 44.48126264 26.24164960 32.76499420 H 43.21342849 26.24620244 31.52336532 H 43.45485551 27.67500164 32.55260574 H 43.82086901 26.13659681 35.26514724 H 42.84592087 27.59847014 35.02519743 H 42.10503736 26.13382171 35.71803073 H 43.54223109 24.12218335 33.80565221 H 41.82017154 24.01471223 34.24686092 H 42.28876879 24.07216090 32.54555633 C 39.92195136 28.30948585 35.48248408 H 40.70449412 28.80099864 34.88785288 NAME = C29H35NO7:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C29H35NO7/c1-16-10-9-11-21(34-6)22(16)23-17(2)19-12-29(25(31)35-7,26(32)36-8)13-20(19)18(3)24(23)30-14-28(4,5)15-37-27(30)33/h9-11H,12-15H2,1-8H3 # SMILES : COc1cccc(c1c1c(N2CC(C)(C)COC2=O)c(C)c2c(c1C)CC(C2)(C(=O)OC)C(=O)OC)C # Smarts: Unknown # Reference code: LIPVIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.19338085 46.00986560 43.88870964 C 44.32534730 46.73944031 43.72757240 C 42.00031990 46.77466580 44.15667273 H 41.19967207 46.03728459 44.25853558 H 42.11496622 47.35267716 45.08184892 H 41.78946928 47.46218308 43.32841600 C 49.81545143 42.77340418 36.58574729 H 48.96276665 42.07538105 36.65472121 H 50.34059272 42.57958488 35.64089065 C 50.73765344 42.60694793 37.79190389 C 51.14975620 41.13452018 37.91351311 H 50.27567703 40.47023708 37.97247396 H 51.75496487 40.82419954 37.05041349 H 51.75549960 40.97413777 38.81653158 H 49.14558368 42.20552177 39.21162625 H 52.91036810 42.54647819 41.72796476 H 51.77107155 42.45429818 43.10765666 O 48.27658626 45.84434377 37.40696538 O 49.30810805 44.11455620 36.45964869 O 51.42976860 44.02218103 41.88822293 N 49.20191988 44.27655526 38.79945072 C 48.88144727 44.79739873 37.56752258 C 51.98128222 43.50022495 37.66054493 H 51.72702171 44.56581856 37.62735734 H 52.65486705 43.35371559 38.51430513 H 52.53534309 43.25551099 36.74346816 C 49.89051272 42.99727160 39.00618663 H 50.51011056 43.08827682 39.90662361 C 48.64720196 44.90268121 39.97036951 C 49.49754421 45.63809884 40.82039486 C 48.98537184 46.21864998 41.99792144 C 47.62993627 46.03035068 42.27830657 C 45.38109512 45.28727187 41.93937702 H 44.73576604 45.94718730 41.33729590 H 44.92409104 44.28988537 41.93803373 C 46.79725117 45.30568943 41.42544119 C 47.28072700 44.72072400 40.25306317 C 46.36947335 43.96450494 39.32832995 H 45.53294935 43.51397402 39.87569397 H 45.95144424 44.63577245 38.56278373 H 46.89500963 43.16357660 38.79432622 C 50.93674233 45.83121156 40.46962231 C 51.91356644 44.99102295 41.04290879 C 52.36379198 43.13247059 42.48544760 C 53.27088021 45.15592543 40.75064800 H 54.02359544 44.50394208 41.18770249 C 53.65541124 46.17655988 39.88090699 H 54.71135034 46.30695652 39.64349429 C 52.70655163 47.03036872 39.32960079 H 53.01953550 47.83763365 38.66720438 C 51.34265771 46.88036414 39.62343297 C 50.33850562 47.85880822 39.07826979 H 49.55660650 47.36585161 38.48498563 H 49.82542041 48.38608094 39.89657424 H 50.83184352 48.60891559 38.44888372 O 45.46978406 43.46147893 44.09377735 O 45.58012464 45.09798124 45.65828482 C 49.85631832 47.01236816 42.93426578 H 49.32752954 47.89231407 43.32407778 H 50.15760861 46.40385957 43.80167685 H 50.77422050 47.35479487 42.44408722 C 46.86219280 46.56675325 43.45760583 H 47.36730089 46.41572104 44.42016202 H 46.67422777 47.64873943 43.36855840 C 45.50096111 45.81624990 43.39968264 H 53.08870116 43.66771259 43.11923520 C 45.50564164 44.63681678 44.38379526 C 45.59519196 44.08060519 46.67877259 H 45.64682061 44.62111411 47.62778081 H 44.68331158 43.47277788 46.62836699 H 46.46773551 43.42658124 46.55865742 NAME = C9H7N3O2S:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H7N3O2S/c13-7(6-4-2-1-3-5-6)10-9-11-8(14)12-15-9/h1-5H,(H2,10,11,12,13,14) # SMILES : O=C(c1ccccc1)Nc1s[nH]c(=O)n1 # Smarts: Unknown # Reference code: ZELXUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.69637008 29.58544368 37.17309563 S 23.64993847 33.38624166 37.49205924 N 23.36302466 31.75190247 37.91984770 N 24.31422021 31.43712634 35.86354200 C 24.29572641 32.72411162 36.00947068 O 24.32364430 35.41703075 36.25961691 H 23.02778950 31.49466274 38.84146866 H 25.14990659 34.29005542 32.50722358 C 25.92372384 36.15041322 31.78213603 H 26.64422853 38.12758102 31.30605542 H 26.03449622 35.77753658 30.76458237 N 24.76417330 33.57942575 35.03549063 C 24.75513116 34.94606821 35.20035783 C 25.27705720 35.78227046 34.08940334 C 25.60402245 37.11429061 34.38417772 C 26.09800422 37.95109166 33.38837621 C 26.26034897 37.47092097 32.08640818 C 25.43546176 35.30735541 32.77801546 H 25.16794055 33.13570526 34.21650815 H 25.46432371 37.47106959 35.40342110 H 26.35701288 38.98221259 33.62657259 NAME = C36H50N2S2:GW5000.v0 # Number of atoms: 90 # Common name: Unknown # InChI=1S/C36H50N2S2/c1-9-33(10-2)25-17-18-26(37-25)34(11-3,12-4)31-23-24-32(40-31)36(15-7,16-8)28-20-19-27(38-28)35(13-5,14-6)30-22-21-29(33)39-30/h17-24,37-38H,9-16H2,1-8H3 # SMILES : CCC1(CC)c2ccc(s2)C(CC)(CC)c2ccc([nH]2)C(c2sc(C(c3[nH]c1cc3)(CC)CC)cc2)(CC)CC # Smarts: Unknown # Reference code: LOHVEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.70007895 41.25995648 52.87252983 C 31.55732251 43.36909701 51.32632981 H 32.11255625 42.50504908 50.93417825 C 29.31768420 42.17731233 50.92235606 H 28.39309598 41.86288253 51.42953450 H 29.01589486 42.92898400 50.17827083 C 29.93092310 40.97134363 50.21374629 H 29.18741052 40.49601923 49.56030954 H 30.28000097 40.21929156 50.93384954 H 30.78578388 41.25169434 49.58361025 S 29.18986668 42.17061223 57.39320487 N 29.61326161 41.40202176 53.92880074 H 28.69969015 41.83104042 54.02911263 C 30.58298866 41.84752158 53.05837697 C 31.74427596 41.16212879 53.37434038 C 31.45710036 40.30117742 54.47153356 H 32.15486400 39.62588763 54.95326621 C 30.12474436 40.47404053 54.80808338 C 29.22754577 39.81434633 55.83447940 C 28.39921128 40.88550096 56.52930208 C 27.03462324 41.03671617 56.61481509 H 26.32650437 40.35418733 56.15053966 C 26.63307551 42.16490598 57.38495020 H 25.59097713 42.42039696 57.56263426 C 27.68722062 42.88606111 57.89525499 C 28.27010246 38.81831800 55.10850845 H 27.56588985 38.40151316 55.84357761 H 27.66173258 39.39266291 54.39380551 C 28.96801883 37.68205717 54.36396411 H 28.23355644 37.08736275 53.80483001 H 29.48882818 36.99709966 55.04671679 H 29.70747066 38.06691009 53.64912431 C 30.10654115 39.07811372 56.88633700 H 30.75144834 38.35920866 56.36123370 H 30.78351959 39.82020391 57.33402505 C 29.33061314 38.36356151 57.99048705 H 30.02313466 37.94740343 58.73383191 H 28.72901621 37.52960393 57.60383406 H 28.65163304 39.05026238 58.51433571 H 29.38419857 43.43797686 59.96259702 C 27.63102008 42.64748443 60.94241896 H 28.19899824 42.39371037 61.84704800 H 27.52600840 41.73101776 60.34584055 H 26.62619842 42.95306586 61.26479589 H 27.03093881 46.27396013 52.98185324 C 28.28278073 44.57875961 52.30661184 H 27.63326280 44.19778277 51.52188627 C 29.50468732 44.02663026 52.61282220 H 30.13725301 47.97738064 52.56640951 H 32.18258743 43.79495269 52.12441133 C 31.36801280 44.40560682 50.22127474 H 32.34260775 44.77198730 49.87303112 H 30.79277607 45.27172542 50.57591323 H 30.84517127 43.99257495 49.34774497 S 30.24033545 44.90812031 53.91796191 N 28.26531226 45.56264099 56.82563442 H 27.68613963 45.02598798 56.18901594 C 28.51147245 45.20434918 58.13233095 C 29.51110331 46.04540416 58.59227064 H 29.93567189 46.04690414 59.58960773 C 29.87684461 46.91243415 57.52352972 H 30.62874611 47.69224115 57.56233234 C 29.09437871 46.58743693 56.42791991 C 28.97540185 47.17290716 55.03630986 C 28.92227092 46.03676957 54.02511746 C 27.95444621 45.71244640 53.10299564 C 27.69642260 44.11373988 58.79441570 C 27.65666431 48.00231597 54.94381683 H 27.53065472 48.35687146 53.91019792 H 26.81385675 47.32223648 55.13862814 C 27.57180975 49.18481701 55.90669733 H 26.58023296 49.65267241 55.84663904 H 28.31254991 49.96213569 55.67515273 H 27.73456390 48.86744418 56.94530680 C 30.21742823 48.06414778 54.74673224 H 30.28355426 48.83572305 55.52696053 H 31.11326766 47.43734434 54.86514637 C 30.23330551 48.72176769 53.36868392 H 31.17836092 49.25875450 53.21427207 H 29.42104832 49.45124328 53.24613695 C 28.34702570 43.74566748 60.15969498 H 28.41170581 44.65646080 60.77202205 C 26.23296854 44.61819322 58.98986161 H 25.81045317 44.83020537 57.99614224 H 25.62700135 43.80215341 59.41010610 C 26.09522611 45.86259648 59.86455619 H 25.05253923 46.20674191 59.87416852 H 26.72058054 46.68470212 59.49168100 H 26.38391737 45.67039515 60.90676073 NAME = C29H40O5Si:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C29H40O5Si/c1-20-26(34-28(22(3)30)21(2)27(20)33-23(4)31)18-19-32-35(29(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,20-21,26-28H,18-19H2,1-7H3/t20-,21+,26+,27-,28+/m0/s1 # SMILES : CC(=O)O[C@H]1[C@@H](C)[C@@H](CCO[Si](C(C)(C)C)(c2ccccc2)c2ccccc2)O[C@H]([C@@H]1C)C(=O)C # Smarts: Unknown # Reference code: LOHVIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.85815646 53.30514139 62.74054586 C 57.53759110 53.59339718 63.40804163 H 57.47279538 54.64137205 63.73115641 H 57.46101222 52.98876288 64.32346541 H 56.71904926 53.34348745 62.72668234 C 60.83816734 49.34787246 65.64753149 C 60.69946585 47.95752486 65.47527153 C 60.06821168 47.42580717 64.34991793 C 59.56505104 48.27538319 63.36316218 C 61.13258155 49.48177873 68.75586920 C 60.21899590 48.42292782 68.89409718 C 59.75940676 48.01965337 70.14955618 C 60.19748997 48.67595045 71.30015344 C 63.66215896 49.80650460 66.86023428 C 63.96139015 48.29645407 66.87633954 H 61.09839656 47.26916432 66.22201725 H 59.97454446 46.34482435 64.24042063 H 59.07622986 47.86163939 62.48088705 H 59.84274900 47.90993633 68.00894035 H 59.05096134 47.19434828 70.22807619 H 59.83801801 48.36315093 72.28076546 H 63.48859967 47.77301427 66.03420670 H 63.62523311 47.81880149 67.80851665 H 65.04790657 48.12755309 66.79400512 C 60.96855551 55.14957485 61.43162655 H 61.81914325 54.46774100 61.28885070 H 60.15461123 54.79949037 60.78712844 H 61.27114155 56.14703358 61.09133031 Si 61.78579592 50.10097936 67.09410364 O 59.85879147 53.82428512 64.84210911 O 61.63700259 51.76439271 67.07015962 O 61.99640115 57.06780025 63.35871697 O 64.21537458 56.72495107 63.74776932 C 60.12393662 53.80565278 63.44411550 C 60.54969628 55.19944171 62.90246735 C 61.69219891 55.71154507 63.78875608 C 61.37630041 55.67825210 65.29289672 C 60.99923040 54.22239099 65.62126358 C 60.66074331 53.96092846 67.08292812 C 60.44860910 52.48465806 67.39468251 C 63.30766589 57.43959663 63.37670363 C 63.46168064 58.84272464 62.84854095 C 60.31527043 56.69823189 65.72116239 C 59.69679281 49.65736272 63.50676352 C 60.32574216 50.18196305 64.63746046 C 61.09062662 49.74320336 71.18727668 C 61.54939741 50.13856414 69.93073616 C 64.07342344 50.40247108 65.49890338 C 64.46501727 50.49390712 67.98002739 H 60.93090296 53.08118995 63.21730391 H 59.69205307 55.88346108 63.01439599 H 62.59218771 55.10218929 63.61170988 H 62.31959282 55.89842963 65.81822017 H 61.85220532 53.57196691 65.34601589 H 61.48278861 54.34799924 67.70433366 H 59.74929729 54.51084625 67.36098868 H 59.59097868 52.09878901 66.81895071 H 60.21039790 52.36203868 68.46455969 H 63.40776385 58.82019443 61.75095597 H 64.43619303 59.24026933 63.14425916 H 62.65432961 59.49198096 63.20535166 H 60.28881154 56.80231835 66.81299297 H 60.53511195 57.68674854 65.30036412 H 59.31071764 56.40367585 65.38985750 H 59.31907138 50.32611302 62.73323920 H 60.42439096 51.26268970 64.73526254 H 61.42845296 50.27037576 72.08014802 H 62.23632957 50.98363519 69.86381665 H 63.52880820 49.93778043 64.66519781 H 65.15011823 50.23935926 65.32554251 H 63.89203782 51.48556503 65.45863329 H 64.24384287 51.56820962 68.04409126 H 65.54493830 50.38811017 67.78283314 H 64.26964805 50.04265453 68.96249799 NAME = C13H12O4(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H3 # SMILES : O=C1OCc2c1c(O)c1c(c2)OC(C=C1)(C)C # Smarts: Unknown # Reference code: ZEMHUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.33794588 26.65463259 12.64263607 H 27.01856305 25.38780864 19.02464464 H 25.48008258 26.27645714 18.84799066 H 26.31285343 26.23305741 20.42348830 O 27.29268754 27.54800000 17.48352235 O 31.17487543 27.54800000 13.00499645 O 32.97515495 27.54800000 14.41994921 O 32.09816132 27.54800000 17.19711760 C 27.23817479 27.54800000 18.95869100 C 28.60263854 27.54800000 19.59017264 C 29.74001823 27.54800000 18.88136370 C 29.70955007 27.54800000 17.43255792 C 28.44831323 27.54800000 16.78391749 C 28.30566033 27.54800000 15.38259672 C 29.46932589 27.54800000 14.63267446 C 30.71598047 27.54800000 15.24801131 C 30.86761155 27.54800000 16.63863645 C 31.76458163 27.54800000 14.25366349 C 29.73058391 27.54800000 13.15047339 C 26.46321461 28.81543120 19.33668002 H 28.61909934 27.54800000 20.68076201 H 30.71001809 27.54800000 19.37632784 H 27.30741554 27.54800000 14.94911945 H 29.33794588 28.44136741 12.64263607 H 27.01856305 29.70819136 19.02464464 H 25.48008258 28.81954286 18.84799066 H 26.31285343 28.86294259 20.42348830 H 32.74548736 27.54800000 16.45110868 NAME = C27H38O5:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C27H38O5/c1-26(2,3)31-24(29)21-16-12-8-11-15-20(17-19-13-9-7-10-14-19)23(28)18-22(21)25(30)32-27(4,5)6/h7,9-10,12-14,16,20-22H,8,11,15,17-18H2,1-6H3/b16-12+/t20-,21-,22-/m1/s1 # SMILES : O=C1C[C@@H](C(=O)OC(C)(C)C)[C@@H](/C=C/CCC[C@@H]1Cc1ccccc1)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: LOVNEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.99285821 25.55084648 37.48449993 O 36.83771435 27.46257734 38.95860425 C 37.09217703 26.06536062 39.39308046 C 35.75529565 25.38680707 39.09560737 H 34.94671287 25.85947192 39.66736248 H 35.80165690 24.32491878 39.36982509 C 38.21475867 25.45019655 38.55524180 H 39.17781045 25.92650590 38.76389325 H 38.29624189 24.37907868 38.78564003 C 37.39172259 26.04185696 40.89386772 H 38.36765126 26.48458030 41.11629754 H 37.38889375 25.00235383 41.24906843 H 36.62082525 26.59720013 41.44367838 C 38.02198065 32.84407964 37.90400558 C 37.25686811 33.74087457 36.91994593 H 36.17897907 33.54798721 37.03564843 C 37.67032226 33.51711253 35.45062387 H 37.55817168 34.47854415 34.92550668 H 38.74594592 33.28170278 35.42871025 C 36.87475662 32.47092817 34.65221983 H 37.06066522 32.65728777 33.58324749 H 35.79475659 32.64413522 34.79981615 C 37.19194055 30.98485592 34.92208306 H 36.66961898 30.38856516 34.15459965 H 38.26904552 30.80632108 34.78112786 C 36.77975510 30.51601480 36.28203988 H 35.71793084 30.62468941 36.53419221 C 37.61569382 30.04532463 37.21477956 H 38.68166150 29.95171548 36.98623242 O 39.23131451 32.70733657 37.81628422 C 37.52554365 35.22269335 37.32922300 H 38.57921776 35.44739039 37.10937812 H 36.91152319 35.85961283 36.67462934 C 37.21821260 29.76536613 38.63727879 H 36.12364718 29.72232123 38.71254639 C 37.74160416 30.89643070 39.55326451 H 38.84091888 30.91625035 39.52718381 C 37.23421467 32.26419709 39.07442004 H 36.16231369 32.22722611 38.83585004 H 37.34654888 32.99690426 39.88955468 O 38.91252288 28.25814802 39.50129060 C 37.77635059 28.41778723 39.09688415 O 36.44662407 29.88928543 41.34963010 C 37.31140754 30.67060712 40.99785394 O 38.01189185 31.49385476 41.80583652 C 37.69986696 31.62323584 43.25038061 C 38.71110868 32.67531747 43.70498769 H 39.73699428 32.32671643 43.53145796 H 38.58872375 32.87911057 44.77667252 H 38.56498262 33.61135828 43.15143056 C 36.26903453 32.13962344 43.41850392 H 36.12625201 33.06085539 42.83736047 H 36.08643942 32.37250614 44.47635216 H 35.53285323 31.39610133 43.09583213 C 37.93816079 30.29069823 43.96318836 H 38.94465870 29.91355558 43.73990457 H 37.20510392 29.53646827 43.66095140 H 37.86331982 30.43995958 45.04904900 C 37.23312015 35.52852154 38.77710274 C 38.27434157 35.63522791 39.70911194 H 39.30572118 35.53945151 39.36743411 C 38.00629485 35.83122060 41.06471629 H 38.83187777 35.90866924 41.77246653 C 36.68776195 35.92189965 41.51274220 H 36.47614898 36.06926975 42.57180254 C 35.64045666 35.82990414 40.59280941 H 34.60740185 35.90865716 40.93211515 C 35.91320313 35.63891328 39.23853280 H 35.08769363 35.56484421 38.52780527 NAME = C15H18N4O:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H18N4O/c1-14(2)9-5-6-15(14,3)11(20)10(9)12-17-13-16-7-4-8-19(13)18-12/h4,7-10H,5-6H2,1-3H3/t9-,10+,15+/m1/s1 # SMILES : O=C1[C@@H](c2nc3n(n2)cccn3)[C@@H]2C([C@@]1(C)CC2)(C)C # Smarts: Unknown # Reference code: LOYNAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.52605552 19.57469047 33.26761738 C 38.97445466 22.29189540 29.63654317 C 38.97833489 23.55297264 30.51968341 C 39.71346258 22.77574629 28.34455194 C 39.25102728 18.55080234 34.10934204 H 37.98204788 21.85536508 29.46303501 H 38.97392933 17.60118549 33.65752278 H 38.83811687 23.31897065 31.57949869 H 39.05785337 21.20430825 26.97998350 H 38.00394255 23.55016525 27.24993700 C 39.34905792 18.80910865 35.45642922 H 39.14028986 18.02459496 36.17916048 C 38.97749847 23.90764597 27.61606410 H 38.17287184 24.23604341 30.22328928 H 38.79320502 24.78808677 28.24083432 H 39.55374290 24.23834932 26.74130001 O 42.44157080 21.55270659 30.17587107 N 40.11381715 21.64468081 32.69878935 C 40.99308468 23.24531050 29.12436062 C 41.34164654 21.96601324 29.88548227 C 39.99001778 21.26765332 30.21459643 C 42.15041026 23.85280689 28.36046553 C 39.99604547 21.66995278 27.31429111 C 39.86184411 20.84240928 31.63238673 C 39.90099709 20.85144870 33.74747275 H 39.95178822 20.34383382 29.62000444 H 42.53758722 23.16429753 27.59742102 H 40.48302713 22.09459621 26.42604469 H 40.65283522 20.87247946 27.68326166 N 39.99588067 21.11307343 35.05818056 C 39.72447838 20.10747354 35.87957460 H 39.80361857 20.32422085 36.94718163 C 40.38075425 24.15598545 30.24361710 H 40.32985976 25.19056104 29.87728455 H 41.01281944 24.16114178 31.14082613 H 41.85137461 24.78665042 27.86510474 H 42.98185158 24.07969533 29.04073352 NAME = C42H36O4P2:GW5000.v0 # Number of atoms: 84 # Common name: Unknown # InChI=1S/C42H36O4P2/c1-41(2)43-33-25-27-35(47(29-17-9-5-10-18-29)30-19-11-6-12-20-30)37(39(33)45-41)38-36(28-26-34-40(38)46-42(3,4)44-34)48(31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-28H,1-4H3 # SMILES : CC1(C)Oc2c(O1)c(c1c3OC(Oc3ccc1P(c1ccccc1)c1ccccc1)(C)C)c(cc2)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MAJFUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.54520506 39.71439833 32.83139875 C 33.24603800 41.31852547 34.68136600 C 35.63075482 41.25383994 35.57969720 C 30.96114678 41.36248772 35.55755976 C 30.54524656 40.36474769 34.65960544 H 29.52217656 39.99329909 34.65239232 C 31.49721326 39.87558271 33.78666921 C 32.80988591 40.34817552 33.79579933 C 32.68919317 38.66737341 32.28083196 C 33.17250472 37.31582072 32.77808341 H 34.18548946 37.11809570 32.40996036 H 32.50075290 36.52360075 32.42523135 H 33.19805928 37.30220894 33.87401545 C 32.64575366 38.81528379 30.77290244 H 32.28403998 39.81514640 30.50717990 H 31.97497599 38.06372481 30.33934776 H 33.64992229 38.67566074 30.35467874 C 36.02609224 35.91001643 34.76227430 H 36.24766079 34.94153181 34.31352661 C 36.56050588 37.07719961 34.21412186 H 37.20264753 37.02257245 33.33412249 C 36.28037387 38.31878202 34.78756779 H 36.70179884 39.22522154 34.35432395 P 35.03218600 39.98677687 36.77100189 H 37.66833637 41.33177637 36.26421544 C 36.31367101 40.09039617 38.08593847 C 36.19129413 41.16795891 38.98093568 H 35.38534610 41.89137817 38.83923264 C 37.09394221 41.32489122 40.02991142 H 36.99090074 42.17062092 40.71037345 C 38.12121411 40.39490993 40.21664943 H 38.82188846 40.51144221 41.04353927 C 38.24170352 39.31500789 39.34190054 C 37.34705634 39.16414701 38.27911630 H 37.45836487 38.32250556 37.59585861 C 35.46169052 38.40934608 35.92163750 C 34.91016695 37.23131277 36.45168775 H 34.25230963 37.29342458 37.32050065 C 35.19692517 35.99015676 35.88391276 H 34.76738668 35.08463778 36.31322505 O 36.55578114 44.17467754 32.81942049 O 34.35969494 43.38160167 32.83139876 C 34.65886201 41.77747453 34.68136600 C 32.27414519 41.84216007 35.57969719 C 36.94375324 41.73351228 35.55755974 C 37.35965345 42.73125232 34.65960543 H 38.38272345 43.10270093 34.65239231 C 36.40768674 43.22041730 33.78666921 C 35.09501409 42.74782448 33.79579933 C 35.21570682 44.42862659 32.28083196 C 34.73239527 45.78017928 32.77808341 H 33.71941052 45.97790430 32.40996036 H 35.40414709 46.57239926 32.42523135 H 34.70684071 45.79379106 33.87401546 C 35.25914632 44.28071621 30.77290245 H 35.62086001 43.28085361 30.50717991 H 35.92992400 45.03227519 30.33934776 H 34.25497770 44.42033927 30.35467875 C 31.87880763 47.18598356 34.76227438 H 31.65723922 48.15446818 34.31352661 C 31.34439427 46.01880036 34.21412175 H 30.70225247 46.07342753 33.33412249 C 31.62452612 44.77721796 34.78756780 H 31.20310118 43.87077844 34.35432395 H 28.86420084 44.51010712 39.48103257 P 32.87271402 43.10922313 36.77100190 H 30.23656364 41.76422364 36.26421545 C 31.59122897 43.00560381 38.08593843 C 31.71360589 41.92804110 38.98093568 H 32.51955392 41.20462184 38.83923264 C 30.81095779 41.77110878 40.02991141 H 30.91399926 40.92537908 40.71037342 C 29.78368588 42.70109006 40.21664940 H 29.08301151 42.58455778 41.04353923 C 29.66319649 43.78099212 39.34190053 C 30.55784368 43.93185301 38.27911630 H 30.44653515 44.77349446 37.59585862 C 32.44320918 44.68665395 35.92163772 C 32.99473354 45.86468717 36.45168740 H 33.65259024 45.80257545 37.32050074 C 32.70797478 47.10584323 35.88391279 H 33.13751327 48.01136221 36.31322509 H 39.04069917 38.58589288 39.48103259 NAME = C13H17N5O4S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C13H17N5O4S/c1-15-3-8-11-9(5-23-14-11)13(18(21)22)7-16(2)4-10(13)12(8,6-15)17(19)20/h5,8,10H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+/m1/s1 # SMILES : CN1C[C@H]2[C@](C1)(N(=O)=O)[C@@H]1CN(C[C@@]1(c1c2nsc1)N(=O)=O)C # Smarts: Unknown # Reference code: MAKNIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 45.19451572 48.19751185 44.77116525 O 45.13526575 49.40874960 44.58447142 C 44.51753546 49.10879680 47.60254542 H 44.52775830 50.06248422 47.08329362 N 46.66037343 43.90602738 46.58928832 O 44.62932511 47.34709608 44.09601391 C 45.11661537 47.92241713 47.22173986 N 43.93316404 43.81568383 47.08786334 C 44.85241233 46.90241932 48.18049170 O 46.78948552 43.35250223 45.50230924 N 44.11065111 47.26588521 49.22233529 C 45.34836523 45.48401938 48.07020156 H 46.21332641 45.34844529 48.73242834 O 47.24581175 43.59104632 47.62060032 C 45.72720048 45.17638466 46.61049374 C 46.48845162 46.25155956 45.82235055 H 46.35808470 46.02330828 44.75796934 C 46.01165535 47.71611745 46.03453329 H 47.24166910 49.49806307 45.62397956 C 44.39547158 44.70366885 46.03327454 H 43.73755358 45.57943111 45.84616236 H 44.52479235 44.16984798 45.08373351 C 44.23622591 44.44792503 48.38143267 H 44.57588617 43.69005600 49.10168643 H 43.36360272 44.96445246 48.81828321 C 42.58392631 43.31120118 46.94896331 H 42.47739841 42.79322892 45.98675507 H 41.81148940 44.10903736 47.00303969 H 42.37697417 42.58423506 47.74560001 N 48.32584944 47.66327226 45.55243828 C 47.31893727 48.53218427 46.13734289 H 47.51268661 48.72923721 47.21532883 C 48.00268623 46.34783954 46.08931503 H 48.22597787 46.27466467 47.17815412 H 48.56805820 45.56224384 45.57272111 C 49.69160929 48.09725254 45.78496324 H 50.38799719 47.39058595 45.31629546 H 49.94248655 48.16951754 46.86541730 H 49.84948620 49.08291620 45.32860063 NAME = C24H42Cl4N6P2Si2:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C24H42Cl4N6P2Si2/c1-11-21-33-37(25,26,31-15-13-29-23(31)35(21,17(3)4)18(5)6)34-22(12-2)36(19(7)8,20(9)10)24-30-14-16-32(24)38(33,34,27)28/h11-20,35-36H,1-10H3/b21-11+,22-12+ # SMILES : C/C=C/1\N2[Si](Cl)(Cl)(n3c(P1(C(C)C)C(C)C)ncc3)N1[Si]2(Cl)(Cl)n2ccnc2P(/C/1=C/C)(C(C)C)C(C)C # Smarts: Unknown # Reference code: MANPOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 184, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.36898088 30.70366013 35.68235273 C 23.90406936 31.19074925 33.53942979 H 23.06210528 30.57160984 33.24747976 C 27.82863234 31.93732375 31.20814217 H 28.05456720 31.50988134 30.22119175 H 27.22566946 31.20694150 31.75986965 H 28.77701741 32.08085114 31.73710791 C 27.06613585 28.79720903 36.09895228 H 26.95594284 29.45492531 35.23057343 H 27.36781721 27.79891629 35.75055600 H 26.07919673 28.69238529 36.57635158 Cl 25.68401734 31.67192913 37.57251298 N 25.56626956 32.15729769 34.66194755 N 24.48610893 32.06907129 32.66743417 C 27.94849959 34.32133016 30.30940840 H 27.40741253 35.25867454 30.12134229 H 28.27731666 33.93112673 29.33664141 H 24.86309604 34.96178182 30.12822354 C 25.47601487 32.62628961 33.36432545 C 27.08718269 33.26403781 31.01166733 H 26.17010589 33.07340785 30.43038196 H 28.84664287 34.54797343 30.89867517 C 25.28704060 35.34430436 32.25574405 H 25.96245797 36.17333266 31.98680360 C 24.33483674 35.07392061 31.08328160 H 23.74004880 34.16835527 31.25838799 H 23.64645991 35.92436149 30.98102718 C 24.53533791 35.71003646 33.54332956 H 23.96478484 36.63439024 33.37940427 H 25.20979016 35.86671167 34.39329081 H 23.82527665 34.91921486 33.81833798 C 27.70424194 34.37013771 33.80058921 C 28.21035722 35.62262388 33.78930723 H 27.85983181 36.30812079 33.01408889 Cl 26.40418990 34.54368112 36.74266554 N 28.00182284 33.32752010 34.65986688 P 26.42532575 33.92498156 32.60083273 Si 26.85799166 32.61758461 35.92053502 C 30.80058397 32.32851063 37.48715806 C 29.18941630 31.69076198 39.83981653 H 30.10649323 31.88139216 40.42110164 H 27.42995667 30.40682565 39.95280891 C 30.98955804 29.61049549 38.59573929 H 30.31414029 28.78146747 38.86467974 C 31.94176223 29.88087866 39.76820156 H 32.53655041 30.78644385 39.59309526 H 32.63013885 29.03043757 39.87045566 C 31.74126011 29.24476326 37.30815349 H 32.31181289 28.32040922 37.47207829 H 31.06680741 29.08808853 36.45819251 H 32.45132152 30.03558465 37.03314482 C 28.57235683 30.58466228 37.05089442 C 28.06624102 29.33217628 37.06217612 H 28.41676569 28.64667884 37.83739434 Cl 29.87241100 30.41111896 34.10881886 N 28.27477613 31.62727988 36.19161653 P 29.85127312 31.02981841 38.25065093 Si 29.41860769 32.33721546 34.93094847 C 28.32809978 30.63346951 40.54207572 H 28.86918720 29.69612545 40.73014234 H 27.99928237 31.02367324 41.51484247 H 31.41350318 29.99301738 40.72325977 C 31.73163095 33.71709192 36.09242728 H 31.90761792 34.25114040 35.16913086 C 32.37252996 33.76405053 37.31205362 H 33.21449411 34.38318984 37.60400375 C 28.44796624 33.01747580 39.64334192 H 28.22203173 33.44491811 40.63029246 H 29.05092863 33.74785826 39.09161417 H 27.49958098 32.87394817 39.11437660 C 29.21046269 36.15759214 34.75253014 H 29.32065504 35.49987756 35.62091039 H 28.90878190 37.15588582 35.10092418 H 30.19740196 36.26241417 34.27513081 Cl 30.59258123 33.28287095 33.27897010 N 30.71032919 32.79750288 36.18953598 N 31.79048939 32.88572957 38.18404961 NAME = C13H24O2S2Si:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C13H24O2S2Si/c1-10(2)18(11(3)4,12(5)6)13-9-17(14,15)8-7-16-13/h7-12H,1-6H3 # SMILES : CC([Si](C1=CS(=O)(=O)C=CS1)(C(C)C)C(C)C)C # Smarts: Unknown # Reference code: MAYPIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.47386912 17.28042737 25.94407116 C 21.94105100 20.07591228 26.15712277 H 21.32120317 20.61820593 25.42009908 C 19.07601514 21.66326299 27.18929577 H 19.87613686 22.14956174 26.61584325 H 18.37000083 21.22992780 26.46763059 C 22.79796601 19.05795918 25.38888283 H 22.19216077 18.36258447 24.79205450 C 18.81310897 17.00288326 27.26871164 H 18.41668950 16.16750162 26.67144027 H 22.24448208 21.87606268 27.40129191 C 18.87978885 18.51543206 25.23127115 H 18.04437400 19.12819193 25.59831719 H 19.48959406 19.14726427 24.57068393 H 18.44416870 17.71747321 24.61065371 Si 20.67205714 19.25940561 27.33218936 C 21.69499973 18.36502819 28.69238845 C 22.20919735 17.13973204 28.44133481 H 22.00523974 16.62394678 27.49980287 O 22.43042888 14.98297574 29.89397633 C 19.60995542 20.60766269 28.17408828 H 20.31787777 21.12757390 28.84562635 H 18.53647363 22.45480706 27.73195507 H 19.36335965 16.56933221 28.11359641 H 17.94968056 17.54227508 27.67902000 C 18.47538555 20.04858299 29.04846672 H 17.67252246 19.62098694 28.43229326 H 18.81657278 19.26383686 29.73725237 H 18.02413656 20.84790917 29.65613365 H 23.42419684 18.46000842 26.06662749 H 23.47890097 19.57328631 24.69407348 C 22.82706677 21.10662207 26.87631918 H 23.48065710 21.62472844 26.15780087 S 21.97916437 19.28185361 30.14450761 S 23.22111513 16.12374637 29.44855498 O 24.46259939 15.85782248 28.73308869 C 23.07580946 18.33953310 31.09573177 H 23.36192603 18.86145633 32.01158825 C 23.58298397 17.12133638 30.83746921 H 24.28442368 16.63932866 31.51936724 H 23.48005818 20.62496926 27.61809195 NAME = C30H46O4:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C30H46O4/c1-18(2)14-20(31)15-19(3)21-10-12-30(7)23-8-9-24-27(4,22(23)11-13-29(21,30)6)16-25-33-17-28(24,5)26(32)34-25/h8,18-19,21-22,24-25H,9-17H2,1-7H3/t19-,21-,22-,24+,25-,27+,28-,29-,30+/m0/s1 # SMILES : CC(CC(=O)C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)C[C@H]1OC[C@]2(C)C(=O)O1)C)C)C # Smarts: Unknown # Reference code: MAZCEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.08875963 15.10018953 33.73642381 C 27.39332249 19.12986134 32.83243250 H 26.86761623 19.55016670 31.95814956 H 27.17224701 19.29130190 35.73215045 C 26.57854997 17.89704390 33.27923497 H 27.09354702 17.41851156 34.12751367 C 25.14607908 18.22642435 33.72096035 H 24.60065263 18.76350119 32.92985099 H 25.12229690 18.85061874 34.62131007 H 24.59431251 17.30728707 33.95449172 C 26.53162536 16.85800692 32.15053152 H 25.85577423 17.18125886 31.33918745 H 27.51517404 16.74791883 31.65984676 C 26.14097824 15.44983926 32.56770328 C 25.82590208 14.46580471 31.44833893 H 26.44917652 13.57448202 31.61540834 H 26.09465894 14.88761995 30.46699848 C 24.33849826 14.04397724 31.44694452 H 24.12446256 13.64950673 32.45360282 C 24.10076689 12.92574727 30.42798092 H 23.05458748 12.58979684 30.44923324 H 24.73793252 12.05398422 30.63116785 C 23.40794232 15.23577389 31.19169563 H 23.62252888 15.70532863 30.21911802 H 23.50439106 16.00862610 31.96639930 H 22.35737831 14.91488320 31.17835769 H 26.70258269 25.22640478 35.65882705 C 26.79982664 22.73328751 34.35375047 H 26.70654727 23.34223678 33.44497169 H 26.06842266 23.14635646 35.06019011 C 26.40302383 21.26332109 34.04458524 H 25.77553211 20.88635825 34.86286805 H 25.76281096 21.25291121 33.15047795 C 27.59844251 20.30444328 33.84170311 C 29.76776332 19.94492955 32.84143894 H 30.36289911 19.68128840 33.72536517 H 30.47788384 20.22446537 32.05190152 C 28.85425059 18.76889007 32.41140105 H 29.17576587 17.83581033 32.89691147 H 28.91973216 18.59038829 31.32991131 C 28.03725560 19.71155323 35.20303608 H 28.48954468 20.46105757 35.86129387 H 28.77043334 18.90344876 35.09027331 O 30.93755309 27.47706493 35.50793169 O 28.85951279 27.15274586 36.23521039 O 28.56060083 26.03204103 38.26074985 C 27.61572881 24.99072422 36.22158915 H 27.32478548 24.25171258 36.98562034 C 28.00089824 26.26267352 36.99978930 H 27.10513483 26.86434146 37.19202630 C 30.16770799 26.77808701 36.12662429 C 30.52960957 25.45705894 36.81040219 C 30.04660395 24.23794765 35.92802444 H 29.93703426 23.41972056 36.66193711 C 31.07475801 23.74751072 34.90224018 H 31.37945199 24.56419351 34.22259780 H 31.99749766 23.43675124 35.41298609 C 30.55264619 22.59081287 34.10365122 H 31.28041480 22.07619056 33.47115274 C 29.27328180 22.18894679 34.09183513 C 28.21578454 22.89868722 34.93772283 H 28.19193921 22.40349743 35.92579911 C 28.64376082 24.37356285 35.24685627 C 28.78420634 21.08519939 33.17228586 C 28.67757588 25.18119541 33.92732017 H 27.65396090 25.38621526 33.58814226 H 29.18062718 24.61639654 33.13389620 H 29.17679075 26.14987079 34.01601220 C 32.04397542 25.41529091 37.05879217 H 32.61196795 25.50100964 36.12830121 H 32.32769599 24.48014815 37.56275984 H 32.34202481 26.25355611 37.70039951 C 29.84349610 25.40178541 38.20173835 H 29.75416861 24.34715160 38.51695980 H 30.46448888 25.92565224 38.94103395 C 28.39418707 21.74205068 31.81530043 H 27.59382844 22.48417704 31.90078598 H 28.08128566 20.99952715 31.07033890 H 29.27640916 22.26009022 31.41767655 NAME = C16H20O5S2:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C16H20O5S2/c1-17-13-8-11(20-16(22)23-2)14-12(19-13)9-18-15(21-14)10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12-,13+,14+,15-/m1/s1 # SMILES : CO[C@@H]1C[C@@H](OC(=S)SC)[C@H]2[C@H](O1)CO[C@H](O2)c1ccccc1 # Smarts: Unknown # Reference code: MBDARP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.61576758 16.37237917 30.59163453 H 10.33960099 15.12026844 30.46248068 H 10.08786180 16.55161072 31.52028506 O 15.28304371 9.64925257 31.44834197 C 16.14943347 8.52443100 31.30978359 S 12.98050999 13.68813519 30.27734343 H 15.60091012 7.58174871 31.48013266 H 16.52385707 8.54466846 30.28116678 C 14.63388327 9.70812042 32.69755141 C 13.59241753 10.82802285 32.62899906 C 14.22282297 12.22273928 32.67135736 O 13.18175307 13.20995192 32.91247821 C 12.64305200 13.88023080 31.87557903 S 11.49408766 15.01008214 32.58476328 C 15.19717728 12.30476137 33.82463070 O 15.90082063 13.54481448 33.80944307 C 16.80724800 13.61024417 34.90769056 C 17.50381444 14.94077931 34.87852028 C 18.25980301 15.31604558 33.76223506 C 18.90276266 16.55182135 33.73944474 C 18.79586202 17.42001123 34.82950108 C 18.04258257 17.04850425 35.94328574 C 17.39806492 15.81044805 35.96550917 C 16.20619590 11.15383958 33.71789570 O 15.54829378 9.88790764 33.78375778 C 17.19255464 11.27852304 34.87244424 O 17.78736359 12.57848139 34.84089513 H 14.15549471 8.73857727 32.92394782 H 16.99685469 8.57173223 32.01034377 H 12.91810083 10.72086462 33.49005483 H 12.99898290 10.71423631 31.71353389 H 14.71609125 12.47388766 31.72252913 H 14.64227450 12.20441711 34.78033947 H 16.22630089 13.48576991 35.84727442 H 18.33708289 14.63627565 32.91477439 H 19.48956831 16.84149925 32.86771960 H 19.29961400 18.38648511 34.80887654 H 17.95506931 17.72246834 36.79531266 H 16.80615620 15.51756258 36.83406040 H 16.75503547 11.25636642 32.76630442 H 16.66858078 11.10912463 35.83273578 H 18.01059939 10.55333454 34.78725236 NAME = C23H24OS:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H24OS/c1-20(2)18-14-15-21(20,3)19(24)23(18)22(25-23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/t18-,21-,23+/m0/s1 # SMILES : O=C1[C@]2(SC2(c2ccccc2)c2ccccc2)[C@@H]2C([C@@]1(C)CC2)(C)C # Smarts: Unknown # Reference code: MEFFAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.49132905 26.35252320 24.36858461 S 13.89821427 22.27687072 27.66759203 O 11.26193227 23.88699037 28.73107317 C 13.56942163 23.15118711 29.23310481 C 12.09381944 23.49380686 29.51705986 C 11.88187326 23.19411294 31.00889989 C 12.70656456 24.30256789 31.73327938 H 12.45314621 25.30047575 31.35033467 H 12.45344992 24.30681195 32.80221620 C 10.42539884 23.10572963 31.41360224 H 9.90708480 24.04913555 31.19689575 H 10.32621985 22.90157514 32.48845386 H 9.89991964 22.31672538 30.86007109 C 12.80547057 21.93360451 31.17376225 H 12.06152098 21.03993076 33.01369019 C 12.32729156 20.72326377 30.35768848 H 13.11513673 19.95928815 30.30298384 H 12.03630031 20.97336212 29.33029259 H 11.45423635 20.26202782 30.83930681 C 13.84459852 25.11369218 27.52564169 C 13.91069549 25.18983994 26.13124206 H 14.32341506 24.34970315 25.57230297 C 13.30232021 26.19314775 28.23361215 H 13.24341552 26.15405814 29.32146621 C 12.89417366 27.38341742 26.17010275 H 12.51816675 28.26013290 25.64314088 C 12.82712158 27.31890689 27.56175226 H 12.39713988 28.14438847 28.12899128 C 14.43555330 23.92966708 28.25142837 C 14.18653456 23.90938622 31.48164004 H 14.76185410 24.70023871 30.98758394 H 14.71257012 23.67725399 32.41567616 C 14.06557614 22.64842756 30.59032396 H 14.97032875 22.03444781 30.54399439 C 12.99192838 21.47619958 32.62559745 H 13.29065518 22.27896734 33.30892506 H 13.76428452 20.69507750 32.67550563 C 15.90984452 24.09029045 28.58985379 C 16.77740625 22.99341999 28.68832281 H 16.39568754 21.99931873 28.45832097 C 18.11197915 23.16393649 29.05187248 H 18.76516409 22.29341429 29.11655952 C 18.61457822 24.43839331 29.31778822 H 19.65942150 24.57218347 29.59742503 C 17.76762327 25.54020003 29.20357356 H 18.14636727 26.54491045 29.39196384 C 16.43231933 25.36956277 28.83825895 H 15.79204200 26.24392138 28.73792648 NAME = C19H24O3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H24O3/c1-3-16-11-7-8-12-17(16)19(21,18(20)22-2)14-13-15-9-5-4-6-10-15/h3-6,9-10,13-14,17,21H,7-8,11-12H2,1-2H3/b14-13+,16-3+/t17-,19-/m1/s1 # SMILES : COC(=O)[C@]([C@@H]1CCCC/C/1=C\C)(/C=C/c1ccccc1)O # Smarts: Unknown # Reference code: MEGGUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.68426603 17.85273780 23.13282946 C 23.47678331 17.41350599 25.24217289 H 23.10606356 16.39790457 25.05585234 C 24.94467530 17.39794145 25.58610266 C 25.69591867 16.28512813 25.68698898 H 26.76151692 16.42635735 25.89895029 C 25.26611272 14.85693706 25.55469686 H 25.83987690 14.34486379 24.76673428 H 24.20146712 14.74421071 25.32116309 H 25.45940789 14.30230343 26.48676678 H 26.73247726 16.06786831 29.00187046 H 23.60433262 20.32130317 23.31295992 C 25.91066478 24.26266773 28.14907952 H 24.82464983 24.24949191 28.25367149 C 26.60939705 25.45689171 28.31788801 H 26.06749623 26.37276042 28.55437873 C 27.99785923 25.47898159 28.18446828 H 28.54922051 26.40981767 28.31574821 C 28.67756862 24.29440984 27.88192342 C 27.97888328 23.10356635 27.71381881 H 28.53096254 22.19277315 27.48143068 C 26.57685207 23.06194531 27.84248003 C 25.78211824 21.84396106 27.67296017 H 24.70584580 21.95147666 27.82704324 C 26.22906365 20.62422545 27.33760324 H 27.28878624 20.43488440 27.15659722 C 25.32813570 19.41997477 27.16148834 C 25.60011944 18.75917295 25.75126296 H 26.68878577 18.60307052 25.73233701 C 25.24082896 19.70211438 24.58136764 H 25.59780570 20.71872770 24.80206402 H 25.81015665 19.35289370 23.70436520 C 23.74986126 19.72294500 24.22510665 H 23.18497560 20.21865344 25.02652587 C 23.20653513 18.30728148 24.01727017 H 22.90539387 17.80973623 26.09628453 C 25.66374889 18.38761359 28.25708889 C 27.29538780 16.98555938 29.21221638 H 28.36802274 16.81822192 29.08517096 H 27.07254081 17.32388027 30.23088755 O 23.96578760 19.76740918 27.33939018 H 23.66800615 19.23101390 28.10404440 O 24.82520710 17.97748115 29.03973618 O 26.95063173 18.00791621 28.25216917 H 29.76285289 24.30211844 27.77766750 NAME = C14H10O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17) # SMILES : O=C(c1ccccc1C(=O)O)c1ccccc1 # Smarts: Unknown # Reference code: BOBZAC02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.76501447 26.33482357 18.82501309 C 27.37321168 25.85390436 21.10434671 C 26.81009158 24.57456970 21.13771886 C 27.16590969 26.66472059 19.83955170 C 26.13750126 27.74498807 19.84726956 C 26.01597979 28.56456338 18.71544746 C 24.31871704 28.95215100 20.90187658 C 25.28267244 27.94571352 20.94031457 H 26.24188631 24.22515253 20.27588897 H 26.69083837 28.39278802 17.87776736 H 23.65323348 29.10112479 21.75205550 H 25.36722186 27.30854229 21.82051627 O 29.36887808 27.99039627 23.32714477 C 28.12124762 26.30061663 22.21159831 C 26.96966908 23.75347436 22.25312167 C 27.70770014 24.19887329 23.35142416 C 28.28470743 25.46464888 23.32690006 C 28.75651082 27.64126604 22.15822073 H 26.51908227 22.76100554 22.26211676 H 27.83953462 23.55717669 24.22184903 H 28.87534520 25.81736261 24.16981366 H 29.75516045 28.87125913 23.16078617 C 25.05892979 29.57256839 18.68152443 C 24.20761773 29.76786948 19.77451935 H 24.97306685 30.21277564 17.80353691 H 23.45681173 30.55777665 19.74593861 NAME = C13H20O7:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C13H20O7/c1-11(2)17-5-7(18-11)9-13(20-12(3,4)19-9)6-16-10(15)8(13)14/h7-9,14H,5-6H2,1-4H3/t7-,8-,9-,13+/m1/s1 # SMILES : O=C1OC[C@@]2([C@@H]1O)OC(O[C@@H]2[C@H]1COC(O1)(C)C)(C)C # Smarts: Unknown # Reference code: MENPAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.69974247 17.93435731 28.87664615 H 21.06071397 18.38214355 30.48892390 H 21.04256173 18.34374339 26.59189653 H 20.25044399 19.64990516 25.68749540 C 21.86390370 22.48569873 30.26973549 C 21.43910140 21.01431383 30.42743287 C 21.68202932 20.09094142 29.23205261 C 21.11475107 18.68358550 29.43706254 O 19.78404585 18.79746745 28.93336067 O 20.96763465 20.57396666 28.08699363 O 22.24579396 20.55741745 31.50515882 C 22.48065811 21.66606760 32.38600284 O 22.26125508 22.85334927 31.58718601 C 21.47400510 21.67237460 33.53520321 C 22.96669416 22.83684313 29.24000186 C 20.76160762 23.44006550 29.78427225 O 21.44311830 24.63157856 29.29472435 C 18.55895278 20.49194978 27.77816785 C 20.12377556 18.93747133 26.51200880 C 22.74905611 24.33391333 29.07040587 C 19.84729347 19.68553038 27.81633067 H 20.36158957 20.97595734 30.69165490 H 22.75930892 20.06864111 29.00922597 H 21.60124495 22.57761796 34.14160110 H 20.44712995 21.65864447 33.14871947 H 21.62253418 20.79429385 34.17588008 H 22.67784343 22.37204197 28.27591239 H 20.17818637 23.00089778 28.96380396 H 20.10571749 23.74859773 30.60508674 H 17.70245992 19.83360469 27.58770950 H 18.60526626 21.24381019 26.98099846 H 18.40723343 20.99485781 28.74037641 O 24.28890977 22.51064362 29.57398026 O 23.59490044 25.15202331 28.79874525 C 23.92666952 21.60480107 32.84770139 H 24.80331546 23.33289991 29.46073209 H 24.14737738 22.45291077 33.50733681 H 24.58509437 21.64551118 31.97394002 H 24.10683445 20.67426632 33.40067278 NAME = C15H17O3P:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H17O3P/c1-15(16,13-9-5-3-6-10-13)19(17,18-2)14-11-7-4-8-12-14/h3-12,16H,1-2H3/t15-,19-/m1/s1 # SMILES : CO[P@@](=O)([C@](c1ccccc1)(O)C)c1ccccc1 # Smarts: Unknown # Reference code: MEOHPH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 28.67401720 16.34465722 35.33355260 O 27.76857668 15.11787323 35.91927842 O 30.23897512 14.15364599 35.05305554 C 28.29431669 16.43686356 33.56576924 C 27.98502500 15.29870755 32.80741464 C 27.78113990 15.41235694 31.43280650 C 27.89241985 16.65738088 30.80982506 C 28.20099328 17.79262549 31.56210522 C 28.40103003 17.68526581 32.93726599 C 30.35564912 15.51226905 35.49420658 C 26.35663431 15.34120838 36.11336699 H 29.51456336 13.75924255 35.56742733 H 27.91273541 14.32553163 33.29088381 H 27.53897707 14.52684475 30.84514314 H 30.10735268 15.01866958 37.59959847 H 26.19020443 16.24279439 36.71659974 H 25.97163760 14.46272252 36.64106457 H 25.84563468 15.44334022 35.14522464 O 28.53106827 17.64768175 36.03768304 H 28.28873206 18.76394328 31.07561096 H 28.64405061 18.56124135 33.53766529 C 31.29277959 16.24471366 34.54938334 C 32.52774807 16.33543575 32.46285700 C 31.71283625 15.64156136 33.35739247 C 30.80947921 15.56882646 36.95864806 H 32.84764363 15.84998816 31.54058364 H 31.39049815 14.62725199 33.13576833 H 30.86154069 16.59804512 37.33062133 H 31.80155987 15.10603545 37.03683585 C 31.69694044 17.56058288 34.82232293 C 32.50615095 18.25258601 33.92280224 C 32.92664986 17.64304210 32.73953408 H 31.35693550 18.06100728 35.72801416 H 32.80650190 19.27581100 34.14868213 H 33.55950659 18.18550661 32.03719320 NAME = C18H21Cl5O:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H21Cl5O/c1-24-15-7-11-14(8-15,9-17(15)12(19)18(17,22)23)6-10-4-2-3-5-16(10,11)13(20)21/h7,10,12-13H,2-6,8-9H2,1H3/t10-,12+,14+,15+,16+,17-/m0/s1 # SMILES : CO[C@]12C=C3[C@](C1)(C[C@@]12[C@H](C1(Cl)Cl)Cl)C[C@H]1[C@@]3(CCCC1)C(Cl)Cl # Smarts: Unknown # Reference code: MERREH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 31.79128545 15.40762792 25.61948415 Cl 29.16756590 17.32863354 32.60324195 Cl 29.48927329 14.47440251 32.10226728 O 32.45663158 14.15951522 30.90486845 C 31.51410761 16.36800485 31.37688564 C 31.68577697 16.06761046 32.85010262 C 30.31022232 16.03748320 32.23470479 C 31.69227949 17.75194091 30.75293430 C 32.30885459 17.41513047 29.36074341 C 32.10682854 18.23849151 27.05989258 C 31.85569541 19.43393302 26.13262000 C 30.65022411 20.28750728 26.54125028 C 29.39422516 19.42886256 26.71469916 C 29.62869217 18.30100378 27.72341068 C 30.82323590 17.36703701 27.36228299 C 31.28446472 16.60691503 28.57001365 C 31.15578216 15.39927976 29.13293056 C 32.12574310 15.39057691 30.32144906 C 30.45830776 16.49716601 26.14673711 C 33.07045450 13.22658300 30.02119372 H 32.10729434 15.09084264 33.08353015 H 30.74461505 18.29738075 30.67849598 H 32.27642923 19.52420941 28.83876638 H 32.82567989 17.56830631 26.56757017 H 31.70261731 19.06616242 25.10401034 H 30.48010264 21.07292580 25.79087733 H 30.86128591 20.81133068 27.48809053 H 29.08259386 19.01856195 25.73950704 H 28.55284694 20.04691645 27.06009977 H 28.72950545 17.68833067 27.86080722 H 29.83989099 18.74832353 28.70543640 H 30.47688625 14.58890789 28.88458668 H 30.23806728 17.11270486 25.27100730 H 32.48004480 13.08256073 29.10246267 Cl 32.18444409 17.28549237 34.01588359 C 32.69755415 18.58453368 28.45094977 C 33.27572261 16.28745347 29.76627654 H 32.38405936 18.36383645 31.35093318 H 33.78375233 18.73107168 28.38632320 H 32.76683088 20.05041966 26.09185975 H 33.77800049 15.82998191 28.90507469 H 34.00620196 16.57329424 30.53727301 H 33.12606551 12.27822332 30.56605093 H 34.08969207 13.54071190 29.74176269 NAME = C19H26O2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H26O2/c1-5-16-17(20)14-10-6-7-11-15(14)18(21)19(16,4)12-8-9-13(2)3/h5-7,9-11,16-18,20-21H,1,8,12H2,2-4H3/t16-,17+,18-,19-/m0/s1 # SMILES : C=C[C@H]1[C@H](O)c2ccccc2[C@@H]([C@@]1(C)CCC=C(C)C)O # Smarts: Unknown # Reference code: MEZTOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.01512852 26.64694159 31.09625602 H 15.48230682 25.34537105 32.27293794 C 16.30543063 27.48478044 30.34432088 H 16.68873661 27.01028139 31.25893484 H 16.49336954 26.76475308 29.53324314 H 18.98235082 28.10847619 28.98511806 C 14.17818823 25.22026994 30.04767343 H 15.17782880 24.79916492 29.89527210 C 13.14523088 24.66333798 29.41305261 H 12.12893573 25.04063977 29.54121973 H 13.27496014 23.81087848 28.74655491 O 13.65281275 25.09272275 33.03725698 H 12.83108810 25.59410834 33.16832753 C 14.58525994 25.97528833 32.39336257 C 14.96665179 27.13341209 33.30305466 C 15.39818476 26.85802133 34.60698599 H 15.40804048 25.82330475 34.95086505 C 15.80695400 27.88229328 35.45844635 H 16.14285130 27.64770317 36.46858081 O 13.00850308 28.98738298 31.49728503 H 12.80194871 29.49356523 32.29794183 C 14.44537232 28.79835992 31.47807267 H 14.90999238 29.74204760 31.14346431 C 14.77097181 27.68950508 30.45462918 C 14.18240908 28.07328321 29.08883882 H 13.08906144 28.14041524 29.13467069 H 14.44587014 27.32810099 28.32807978 H 14.56046178 29.05039691 28.75787068 C 17.17089044 28.73583488 30.09154841 H 16.85106172 29.23743044 29.16601937 H 17.02313128 29.46206193 30.90309476 C 18.62786371 28.37887100 29.98499161 C 19.51268674 28.31185413 30.99563930 C 19.17298739 28.61319800 32.43089633 H 18.13206072 28.91952884 32.58015273 C 15.79899518 29.20602865 35.01203674 H 16.13226445 30.01045555 35.66751201 C 15.37140328 29.48860990 33.71672905 H 15.37405471 30.51823173 33.35179994 C 14.94713466 28.46461909 32.85939817 H 21.12655966 27.69383011 29.68921057 H 19.82398854 29.40783776 32.82880292 H 19.34855884 27.72740283 33.06188783 C 20.94067305 27.90594891 30.74932096 H 21.20457120 27.00787086 31.33067171 H 21.63851047 28.69683491 31.06843176 NAME = C34H52N2O2:GW5000.v0 # Number of atoms: 90 # Common name: Unknown # InChI=1S/C34H52N2O2/c1-31(2,3)25-15-23-19-35(21-37-29(23)27(17-25)33(7,8)9)13-14-36-20-24-16-26(32(4,5)6)18-28(34(10,11)12)30(24)38-22-36/h15-18H,13-14,19-22H2,1-12H3 # SMILES : CC(c1cc2CN(CCN3COc4c(C3)cc(cc4C(C)(C)C)C(C)(C)C)COc2c(c1)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: MICZEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 40.22080832 40.75370939 22.75217308 C 40.65099010 39.63590516 25.29219009 C 41.05529753 39.25807263 26.59284193 C 41.29789275 45.51388705 17.26598012 C 40.87718148 46.28040112 18.35937509 C 41.28456539 45.85232141 19.62484183 C 41.06704750 38.90094313 24.16697421 C 40.65324741 39.34964044 22.77920416 C 39.30568248 40.96095544 23.82357645 C 40.64246302 40.05798046 27.84178823 C 41.18041729 41.50496110 27.74220800 C 39.10190015 40.06593603 27.98213324 C 41.21448477 39.44670774 29.13410748 C 41.32380484 41.72128416 22.69911476 H 40.98653236 45.82031381 16.27274060 H 40.97209111 46.39679177 20.51927923 H 41.66819366 44.41466825 21.88976623 H 39.82520946 38.72754942 22.40008598 H 38.94350874 41.99501835 23.83908019 H 38.45655281 40.26690391 23.71321770 H 40.87656193 42.12535746 16.29981973 H 40.90614935 42.07128306 28.64418704 H 40.77737569 42.03115062 26.87087121 H 38.61694778 40.54300694 27.12455557 H 38.80984905 40.61271306 28.89056984 H 38.71884603 39.03955839 28.06772564 H 40.85252735 38.42356801 29.30685421 H 40.83990004 44.19771203 14.82908634 H 40.98107591 42.18396070 20.61329498 H 40.93924773 42.67794798 23.08145679 C 39.99913029 47.53143402 18.20631382 C 39.65371773 47.82867634 16.73744424 C 40.74825505 48.75468355 18.78052320 C 38.67643325 47.32819594 18.97862198 H 39.02826006 48.73021579 16.68117758 H 40.55251818 48.01321681 16.13276294 H 39.09027058 47.00757035 16.27283698 H 40.98283108 48.62568014 19.84535278 H 41.69535284 48.91620811 18.24786570 H 40.13852087 49.66448676 18.67986553 H 38.85089849 47.15956642 20.04941710 H 38.03138185 48.21357879 18.88077144 H 38.12791274 46.45970986 18.58913325 H 40.89421092 40.05665131 29.98974954 C 43.15402982 36.09618563 25.75860604 C 43.49944238 35.79894331 27.22747561 C 42.40490506 34.87293610 25.18439665 C 44.47672686 36.29942371 24.98629788 H 44.12490005 34.89740386 27.28374227 H 42.60064193 35.61440284 27.83215692 H 44.06288953 36.62004930 27.69208288 H 42.17032903 35.00193951 24.11956707 H 41.45780727 34.71141154 25.71705415 H 43.01463925 33.96313289 25.28505432 H 44.30226163 36.46805323 23.91550276 H 45.12177827 35.41404086 25.08414842 H 45.02524738 37.16790979 25.37578662 H 42.25894919 43.57096834 13.97517032 O 43.28121592 42.86638751 18.81230967 N 42.93235179 42.87391026 21.21274678 C 42.50217001 43.99171449 18.67272977 C 42.09786259 44.36954702 17.37207793 C 41.85526736 38.11373260 26.69893974 C 42.27597863 37.34721853 25.60554477 C 41.86859472 37.77529824 24.34007802 C 42.08611261 44.72667652 19.79794565 C 42.49991270 44.27797921 21.18571570 C 43.84747763 42.66666421 20.14134341 C 42.51069709 43.56963918 16.12313163 C 41.97274282 42.12265855 16.22271186 C 44.05125996 43.56168361 15.98278661 C 41.93867534 44.18091191 14.83081238 C 41.82935527 41.90633549 21.26580510 H 42.16662775 37.80730583 27.69217926 H 42.18106900 37.23082788 23.44564063 H 41.48496645 39.21295140 22.07515362 H 43.32795065 44.90007024 21.56483388 H 44.20965137 41.63260130 20.12583967 H 44.69660730 43.36071574 20.25170216 H 42.27659818 41.50226218 27.66510013 H 42.24701076 41.55633658 15.32073282 H 42.37578442 41.59646902 17.09404865 H 44.53621233 43.08461270 16.84036429 H 44.34331105 43.01490659 15.07435002 H 44.43431408 44.58806125 15.89719422 H 42.30063276 45.20405164 14.65806565 H 42.31326007 39.42990762 29.13583351 H 42.17208420 41.44365895 23.35162487 H 42.21391238 40.94967167 20.88346306 NAME = C10H17NO:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H17NO/c1-10(12)6-4-8-11-7-3-2-5-9(10)11/h2,5,9,12H,3-4,6-8H2,1H3/t9-,10-/m0/s1 # SMILES : C[C@]1(O)CCCN2[C@H]1C=CCC2 # Smarts: Unknown # Reference code: ZETKUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.29262562 21.19971072 13.59525132 H 25.32813366 21.63791307 13.33089302 C 27.90742488 17.91736145 13.29354268 O 28.06786571 18.33855437 11.93241476 H 28.51389935 19.20735123 11.99464589 C 26.74067092 16.93614751 13.32610167 H 26.47651393 16.66303846 14.35724221 H 27.01793328 16.01855465 12.79072713 H 25.85813424 17.35600948 12.83055455 C 29.19211181 17.22347610 13.79837823 H 29.00375942 16.82635091 14.81006065 H 29.39892207 16.36258062 13.14675060 C 30.38798928 18.17541909 13.82762500 H 31.24957001 17.69766945 14.31600099 H 30.69593047 18.41231936 12.79807208 C 30.03891102 19.47196353 14.55230673 H 29.91186263 19.27711761 15.64235985 H 30.85545990 20.20086541 14.44940859 N 28.82667913 20.06798137 13.98959915 C 26.37922275 19.89188012 13.85312652 H 25.48259004 19.27345095 13.82259386 C 27.66477069 19.18588409 14.17870029 H 27.61238113 18.83194718 15.23743157 C 28.60206246 21.43074307 14.46851513 H 29.54500572 21.98424856 14.35602050 H 28.34684484 21.44164084 15.55162797 C 27.48556007 22.10408048 13.67875331 H 27.83888891 22.36670485 12.66685811 NAME = C10H17ClO2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H17ClO2/c1-6(2)7-4-5-10(3,13)9(11)8(7)12/h6-7,9,13H,4-5H2,1-3H3/t7-,9+,10-/m0/s1 # SMILES : CC([C@@H]1CC[C@]([C@@H](C1=O)Cl)(C)O)C # Smarts: Unknown # Reference code: MISZET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 41.98065659 39.33924378 32.73828186 O 39.11166129 39.02867461 32.32781206 H 40.84088219 40.05357623 34.65276431 C 39.31690271 39.88927567 33.15438379 H 36.86091027 39.06049725 33.40428068 O 40.74166097 42.12763766 32.05673224 H 41.17955270 42.96913035 31.85756802 C 40.73894091 40.30521270 33.58674388 C 38.20783814 40.62425370 33.91368975 H 38.35595144 40.32565864 34.97118210 C 38.44680055 42.14700575 33.84907941 H 38.29842664 42.49568169 32.81840545 H 37.70434731 42.66261017 34.47416234 C 39.85497585 42.52594616 34.29739699 H 39.99956358 43.61414308 34.21340607 C 40.94807476 41.83523773 33.44818577 C 42.34128385 42.27179156 33.89594460 H 43.11368338 41.78689362 33.28875142 H 42.51973981 42.01896745 34.94974952 H 42.43984980 43.36343359 33.79687125 C 36.79489334 40.15559157 33.49918642 C 36.34373000 40.69892155 32.13686824 H 35.39947747 40.22452772 31.83680287 H 37.08285318 40.49179043 31.35347701 H 36.16572053 41.78358706 32.16788256 C 35.76506306 40.47365374 34.59053218 H 35.63647213 41.55723075 34.73154984 H 40.00633434 42.27278966 35.35984116 H 36.05434591 40.04135438 35.55934487 NAME = C30H32N2O6:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C30H32N2O6/c1-21-11-23(29(35)25(13-21)19-33)15-31(17-27-5-3-9-37-27)7-8-32(18-28-6-4-10-38-28)16-24-12-22(2)14-26(20-34)30(24)36/h3-6,9-14,19-20,35-36H,7-8,15-18H2,1-2H3 # SMILES : O=Cc1cc(C)cc(c1O)CN(Cc1ccco1)CCN(Cc1cc(C)cc(c1O)C=O)Cc1ccco1 # Smarts: Unknown # Reference code: MOCZUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.72136542 27.93783210 26.99458296 C 32.27532666 32.42959607 25.32162853 H 31.67594210 32.87632944 24.53816857 C 32.35449747 31.17477838 25.84731034 H 31.77474822 30.30962352 25.54628150 C 33.35468256 31.23538575 26.86836738 H 33.68340057 30.42313824 27.50767129 C 33.82061475 32.52102139 26.89088797 H 35.37371988 32.43463540 28.29401571 H 34.01139996 31.83920609 30.02300589 C 31.76598376 29.84121251 29.91526229 C 31.74798930 28.79043854 28.97389028 C 32.72478799 27.78179860 29.04572161 H 32.67600069 26.99064007 28.29559559 H 34.68321237 26.01673641 29.23573458 C 30.75008781 28.77333095 27.89015884 O 30.84898321 30.83122506 29.84669034 C 31.98006985 33.28930964 32.31063909 H 31.23114933 32.78461386 32.93853671 C 33.61934375 32.72764953 30.53506657 H 34.43156208 33.13344882 31.16611648 C 32.75237367 30.95048965 31.96502256 H 33.69110761 30.93875818 32.54674009 H 31.93461696 30.76294584 32.67974757 C 32.76805685 29.86204426 30.91807727 C 33.72429792 27.78975127 30.01095701 C 33.72525240 28.85303557 30.93448373 H 34.50107054 28.88831096 31.70432672 C 34.76839882 26.70660563 30.08367808 H 35.78536671 27.12429974 30.07730615 H 34.66881816 26.11503504 31.00580693 N 32.48325604 32.27313115 31.35215733 O 33.65664512 33.23064236 34.10014290 H 31.25236041 31.58804998 30.39086993 C 34.83833734 33.21069093 27.73052159 H 35.58723573 33.71538285 27.10259493 C 33.19907434 33.77237159 29.50609710 H 32.38684956 33.36657412 28.87505445 C 34.06603570 35.54951780 28.07611685 H 33.12731002 35.56123470 27.49438518 H 34.88380155 35.73706378 27.36140272 C 34.05032358 36.63797176 29.12305399 C 33.09397498 38.71020773 30.03019898 C 33.09309617 37.64695838 29.10663875 H 32.31730025 37.61166493 28.33677467 C 32.05007096 39.79352720 29.95728976 H 31.03309345 39.37585472 29.95966597 H 32.15233298 40.38745719 29.03697448 N 34.33515787 34.22688228 28.68899543 O 33.16174790 33.26928947 25.94102905 H 35.56603827 34.91198452 29.65029312 C 34.54304349 34.07031906 34.71959911 H 35.14242906 33.62355464 35.50304054 C 34.46385094 35.32516505 34.19398788 H 35.04357481 36.19031694 34.49507351 C 33.46368310 35.26459210 33.17291136 H 33.13495310 36.07686719 32.53364859 C 32.99778096 33.97894763 33.15031176 H 31.44471135 34.06538475 31.74714943 H 32.80702593 34.66081759 30.01815928 C 35.05235375 36.65880414 30.12590419 C 35.07025013 37.70952636 31.06734095 C 34.09341705 38.71812519 30.99551536 H 34.14210630 39.50922008 31.74571638 H 32.13288089 40.48128071 30.80719939 C 36.06807145 37.72659333 32.15115055 O 35.96937785 35.66881295 30.19449532 H 36.81164798 36.90032722 32.12313160 O 36.09668351 38.56201751 33.04679885 NAME = C21H25NO2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H25NO2/c1-16(2)22(17(3)4)21(23)24-20(19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-17H,1-4H3/b20-15- # SMILES : CC(N(C(=O)O/C(=C\c1ccccc1)/c1ccccc1)C(C)C)C # Smarts: Unknown # Reference code: MOFJUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.14699637 57.98048168 48.54848803 H 45.83591155 57.16784020 48.77642501 C 43.78239673 57.80929907 48.76182957 H 43.41112371 56.85306754 49.13069268 C 42.89356583 58.86218589 48.53047765 H 41.82634320 58.72842700 48.70575056 C 43.38581695 60.09073496 48.08681253 H 42.70176483 60.92021137 47.90647788 C 44.75044749 60.26356581 47.86889387 H 45.12550530 61.22238172 47.51233940 H 45.84553131 63.97907452 47.75129389 H 46.32659966 62.42823337 51.53528094 H 45.76334357 63.79159719 50.53898221 H 53.18449859 58.20600809 46.30886524 C 51.29181424 57.16034914 46.34914465 H 51.70533125 56.22306113 45.97643611 C 47.92648773 58.42012872 47.40879557 H 47.44752863 57.45574613 47.23249677 C 49.35541089 58.44106033 47.12635745 C 50.21087774 59.55044322 47.30742171 H 49.80847296 60.48803365 47.67751506 C 51.56877317 59.45883341 47.01590142 H 52.20685991 60.33009826 47.16763828 C 52.12024829 58.26867111 46.53494804 C 49.93431903 57.24820716 46.64097893 H 49.29454911 56.37636726 46.49483574 C 47.08891980 59.39615012 47.82862290 O 47.54359676 60.70992384 47.90380553 C 47.54231090 61.28970264 49.18003082 O 47.37599901 60.63140235 50.19039138 N 47.77805718 62.62846162 49.11056155 C 47.93180062 63.35577170 47.83286961 H 47.78577812 62.60501825 47.05114613 C 49.34717840 63.92363521 47.67292296 H 49.57388544 64.69327938 48.42420201 H 49.45745734 64.38728117 46.68359875 H 50.09763160 63.12772768 47.76208206 C 46.84489401 64.42353472 47.65897206 H 46.92565197 64.88166119 46.66428607 H 46.92902681 65.23097324 48.39980597 C 47.89973311 63.39464586 50.37462033 H 48.10628690 64.42257528 50.04524149 C 49.09729514 62.94110632 51.21663274 H 49.22376809 63.61377602 52.07576343 H 50.02148038 62.96741223 50.62469153 H 48.95290951 61.92219050 51.59260424 C 46.58722950 63.42604779 51.16549491 H 46.68718357 64.10202891 52.02566597 NAME = C34H44N2O3:GW5000.v0 # Number of atoms: 83 # Common name: Unknown # InChI=1S/C34H44N2O3/c37-24-33(28-14-6-2-7-15-28)35-20-10-18-30(35)22-32(39-26-27-12-4-1-5-13-27)23-31-19-11-21-36(31)34(25-38)29-16-8-3-9-17-29/h1-9,12-17,30-34,37-38H,10-11,18-26H2/t30-,31-,33-,34-/m0/s1 # SMILES : OC[C@H](N1CCC[C@H]1C[C@H](C[C@@H]1CCCN1[C@H](c1ccccc1)CO)OCc1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: MOPRUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.40403024 31.07922325 19.65041648 H 23.56800093 30.21376033 21.91168417 H 25.32734124 30.05840480 22.16064112 H 26.24631908 31.70643514 20.74651310 N 24.49389030 31.84159268 22.96013441 C 23.22933917 30.81728006 24.69846953 C 24.10472078 29.76986036 23.97318912 H 25.04214861 29.60671893 24.52032643 H 23.60780079 28.79806381 23.86745411 H 23.58468718 30.98752198 25.72398478 H 22.18224615 30.49711511 24.76893659 H 26.51350491 32.28264559 23.16355563 C 24.68729154 32.79392673 21.84271197 C 26.12902039 32.63867855 21.33107038 C 23.61592810 32.75908067 20.76836359 C 23.59826810 31.80812288 19.73628094 C 22.56122253 31.78556430 18.80247363 C 21.51847623 32.70976221 18.88393970 C 21.52475151 33.66558088 19.90093606 C 22.56630186 33.68809300 20.82784747 H 22.57082946 34.44601481 21.61312792 H 20.72020427 34.39777436 19.97232102 H 20.70857266 32.68837087 18.15489769 H 22.56910610 31.04142727 18.00573455 H 24.64491966 33.79057964 22.30583291 H 26.36815202 33.47587114 20.65991660 O 19.11249796 39.10862880 24.08447427 O 22.58271209 34.76768550 26.46444822 N 18.95153506 35.48045066 24.62610826 C 23.34734565 32.11120762 23.85364518 C 23.53087697 33.37617534 24.69256170 C 22.26976085 33.78056941 25.46759173 C 21.19077788 34.40580763 24.58588192 C 19.83297209 34.49578763 25.28851568 C 19.02536144 33.17068304 25.26148242 C 17.73502300 33.50382676 24.49211520 C 17.57522869 34.99884289 24.74977273 C 19.23009406 36.88995052 24.95903156 C 18.52696405 37.80963021 23.96009878 C 18.99198705 37.24927788 26.42052095 C 20.07459066 37.21210896 27.31011258 C 19.90045772 37.44964466 28.67344670 C 18.62885191 37.73599785 29.17206427 C 17.54143037 37.78806462 28.29754719 C 17.72208556 37.54732849 26.93484499 C 22.94300383 34.23051454 27.72765072 C 23.16338450 35.35034512 28.71139061 C 23.68828997 36.58083140 28.29875678 C 23.89697832 37.60494227 29.22276484 C 23.59492321 37.40961666 30.57208226 C 23.07471489 36.18372328 30.99100167 C 22.85468983 35.16467384 30.06355850 H 16.86041561 37.60782165 26.26896710 H 16.54649692 38.02289931 28.67732591 H 18.48566174 37.92571112 30.23606281 H 20.76070668 37.41312214 29.34144364 H 21.07073763 36.98837717 26.92753016 H 22.42726710 34.21584482 30.39289861 H 22.82578098 36.02444337 32.04026191 H 23.75707166 38.21146536 31.29217262 H 24.29505618 38.56228076 28.88623249 H 23.91554534 36.73546991 27.24492374 H 22.42528515 32.21157367 23.24466185 H 20.01236103 34.78194520 26.34203979 H 20.30587018 37.03568550 24.77246916 H 24.35990195 33.20530389 25.39676986 H 23.82659820 34.23119558 24.06634003 H 19.59193688 32.35574795 24.79013516 H 18.79014018 32.85050576 26.28500004 H 17.86703497 33.32618838 23.41586960 H 16.87139913 32.91829589 24.83116836 H 17.14250692 35.16569267 25.75891805 H 16.92093261 35.49308858 24.01772049 H 17.44010095 37.85288131 24.14814190 H 18.68086497 37.39091664 22.95005509 H 21.54490290 35.41047635 24.30711957 H 21.07345800 33.84120386 23.64915769 H 22.14366066 33.56077981 28.09814354 H 23.86474832 33.61814844 27.64495854 H 21.85406354 32.89116598 25.98073720 H 18.55949631 39.73825412 23.60039446 O 27.03606358 32.66171765 22.42335033 NAME = C17H19ClN2O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H19ClN2O/c1-20-9-5-8-15(20)14-11-19-16(18)10-13(14)17(21)12-6-3-2-4-7-12/h2-4,6-7,10-11,15,17,21H,5,8-9H2,1H3/t15-,17-/m0/s1 # SMILES : CN1CCC[C@H]1c1cnc(cc1[C@H](c1ccccc1)O)Cl # Smarts: Unknown # Reference code: MOVMUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.65252961 28.31966083 24.92105963 C 22.40667653 28.98382652 26.05951702 H 21.36721960 29.00056564 26.39275912 C 23.37271343 29.65580214 26.81514538 C 23.90708157 28.30949156 24.50576049 N 21.71754053 31.11257302 27.95088065 C 22.95620602 30.33590497 28.10010692 H 23.77037243 31.01109421 28.43476550 C 22.63257026 29.35806566 29.25945672 H 22.33705088 28.37895402 28.86402592 C 21.46505717 30.02865673 30.02679018 H 20.55589938 29.42032290 29.94572143 H 21.68029076 30.15928852 31.09408860 C 21.27363336 31.37363064 29.31682836 H 20.23402457 31.72963981 29.32199161 H 21.89770550 32.16068008 29.80054077 C 21.86827808 32.30914471 27.13966462 H 22.61109463 33.02157230 27.55859751 H 20.90174434 32.82340292 27.05890862 H 22.19506285 32.03781971 26.12783749 O 27.06747605 29.96667788 26.47470105 H 27.72350829 30.64285285 26.70394691 C 24.69561382 29.63939819 26.33268955 C 24.96691052 28.94232344 25.15447921 H 25.97743739 28.90073186 24.75959083 C 25.81466742 30.38851620 27.03657004 H 25.79429381 30.11760385 28.10849091 C 25.65666523 31.89812099 26.93126350 C 25.30425289 32.50575990 25.71956048 H 25.10887533 31.88648838 24.84395917 C 25.18536081 33.89152657 25.63549988 H 24.90129163 34.35380753 24.69021293 C 25.41918446 34.68722955 26.76019267 C 25.78218586 34.09104860 27.96835849 C 25.89896080 32.70292759 28.05089377 H 26.16736170 32.23357426 28.99963076 H 23.51850965 29.19929362 29.88699344 H 25.31730655 35.77023920 26.69399323 H 25.96561635 34.70564376 28.84953773 NAME = C22H18O2(4):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C22H18O2/c1-24-19-14-12-18(13-15-19)22(23)20-8-4-2-6-16(20)10-11-17-7-3-5-9-21(17)22/h2-15,23H,1H3 # SMILES : COc1ccc(cc1)[C@]1(O)c2ccccc2C=Cc2c1cccc2 # Smarts: Unknown # Reference code: MOVWEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.98651107 31.95995087 22.05094836 H 55.04398044 31.57223103 23.80492973 H 53.08404305 37.66898815 20.50263027 H 55.22908486 38.61403412 20.57765633 O 54.05874953 38.04316117 25.85547387 O 56.44743206 32.98537095 23.15019361 C 56.63039579 35.27193174 23.63998347 H 57.71017704 35.14077386 23.57915509 C 54.41423175 34.30773751 23.50590413 H 53.74649348 33.46378994 23.34701984 C 51.59295790 38.39761467 24.76848234 H 51.82047157 38.46221657 25.83006978 C 54.07961908 38.02974017 24.40784220 C 52.65214406 38.22072935 23.87369262 C 53.87057277 35.56412847 23.78483622 H 52.78651587 35.66856075 23.83002798 C 55.80367449 34.15850163 23.42614506 C 56.07346766 36.51128582 23.91828080 H 56.72910431 37.36675459 24.07845084 C 53.40300973 38.09965004 21.45475378 C 54.68175281 36.68302983 23.98678673 C 52.37833939 38.15553123 22.48471460 C 55.23460984 39.41075918 22.58331330 C 55.48255012 40.08461010 24.90336064 H 55.24496712 39.92268536 25.95148476 C 54.93394904 39.21648355 23.95432926 C 56.15129217 40.42339350 22.23436454 H 56.40647458 40.55041379 21.18123172 C 51.03328069 38.17352561 22.06340737 H 50.82326410 38.09164327 20.99583039 C 50.27265903 38.46013049 24.32592794 H 49.46567864 38.58906707 25.04727569 C 49.98831582 38.32788465 22.96525440 H 48.95821985 38.35124797 22.60987922 C 54.64155395 38.64548971 21.49827097 C 56.70031609 41.27083056 23.18751374 H 57.39647717 42.05378187 22.88709167 C 56.34911157 41.11002444 24.52939487 H 56.77006171 41.76625939 25.29116436 H 54.11045733 37.11615619 26.13429751 H 56.35454478 31.01624834 22.71856799 NAME = C25H20N2O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C25H20N2O2/c1-27-15-14-24(25(27)20-12-6-7-13-21(20)26-23(25)29)18-10-4-2-8-16(18)22(28)17-9-3-5-11-19(17)24/h2-13H,14-15H2,1H3,(H,26,29)/t25-/m0/s1 # SMILES : O=C1c2ccccc2C2(c3c1cccc3)CCN([C@]12C(=O)Nc2c1cccc2)C # Smarts: Unknown # Reference code: MUFKUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.35193958 56.65266723 61.56953467 H 25.92557878 55.66099571 61.75808154 H 27.95997608 56.43857843 57.35302130 C 28.99100179 54.72900261 59.55538391 C 29.03637899 53.66673375 58.64250731 H 30.01582870 53.27567683 58.36938237 C 27.86641389 53.14836430 58.10586234 H 27.90169506 52.31905855 57.39967488 C 26.64108507 53.70426573 58.48355523 H 25.71150699 53.31139175 58.07113148 C 26.59348036 54.76603480 59.38497875 H 25.62297915 55.18521970 59.63820406 C 27.76328328 55.29729971 59.94745725 C 28.94098568 56.55925668 61.78199910 N 26.29895410 57.86984530 59.51411222 C 27.68923961 57.84545605 59.91488541 H 26.46196094 57.14230717 62.53837056 C 25.46169168 57.52523157 60.66478698 H 25.12642120 58.42272568 61.21441810 H 24.55910407 56.99852420 60.31157498 N 29.37955766 59.46650011 60.27382736 H 29.88741807 60.26150075 60.64655857 C 28.15230813 59.08223872 60.77036511 C 28.69501860 57.85898781 58.79505585 C 28.75774792 57.13289978 57.61261992 C 29.86031450 57.30290739 56.76742333 H 29.92759206 56.72845717 55.84484994 C 30.88120343 58.19280272 57.10730042 H 31.74316036 58.30105759 56.44960176 C 30.81519724 58.95902347 58.27645876 C 29.70730097 58.78507215 59.09631930 C 28.92129665 57.19767934 63.03080007 H 28.00261989 57.63198851 63.41504415 O 27.54609491 59.62878139 61.67879352 C 25.85406073 59.01248490 58.73739319 H 26.52102706 59.15712568 57.87810828 H 24.84490442 58.81215944 58.35218953 H 25.81740522 59.95406794 59.32126782 C 30.17603270 56.04087570 61.33734555 C 30.27467992 55.24709497 60.08806370 C 31.29994737 56.84142198 63.32919556 H 32.20474868 56.95344423 63.92631138 C 31.34104184 56.19674295 62.10140024 H 32.26545776 55.78141832 61.70122273 O 31.35518922 54.97103451 59.56930045 H 31.60346718 59.66713731 58.53010104 C 30.07779012 57.33094439 63.79603584 H 30.02016099 57.82974559 64.76360937 NAME = C18H23NO4:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H23NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 # SMILES : O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2N(=O)=O)O # Smarts: Unknown # Reference code: MUVNOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.81807310 38.88959229 40.25731939 C 31.05849005 42.30550768 41.86005558 C 31.19209253 41.07510401 41.22548605 C 32.40486701 40.38960813 41.28823810 C 33.44771208 40.98297839 42.00208072 C 33.33676429 42.21768624 42.65056627 C 32.10453632 42.90068044 42.57888386 H 30.09907993 42.81397061 41.78652420 H 30.35213268 40.64149281 40.67947341 H 32.15519214 45.02521775 42.45327800 H 29.79461532 44.50637963 42.86419668 C 32.97348897 44.50417605 44.34912463 C 31.92991144 44.26795208 43.23162403 C 30.49128402 44.55146635 43.71257366 C 30.34186190 45.93003546 44.37963758 C 31.37139727 46.13984163 45.49374633 C 32.78202735 45.91179791 44.90411370 C 32.95141883 47.63954974 46.61150338 C 31.53818506 47.60714585 45.97027606 C 31.05425123 45.23406814 46.69770497 O 30.50075085 48.14045167 46.78775977 H 32.79291582 43.77313142 45.15897366 H 30.17626591 43.75285375 44.40284702 H 30.48317692 46.71666825 43.61878839 H 29.31796052 46.05140762 44.76407513 H 32.85488988 46.59847024 44.03679661 H 32.86088984 47.51704182 47.70179031 H 31.52335462 48.24812398 45.07431303 H 31.80112119 45.31454558 47.49929577 H 30.99970298 44.17515052 46.41987072 H 30.07536958 45.50420539 47.11873397 H 30.56868652 47.72996307 47.66447084 N 34.73426277 40.24685766 42.06494647 O 34.98527637 39.64507897 43.10859794 O 35.46093756 40.30090574 41.07518289 H 35.44094372 42.62666453 42.81345437 C 34.52514838 42.76959666 43.40596365 C 34.37049702 44.23904474 43.79100491 C 33.74116456 46.46373849 45.97566416 H 34.66511683 42.16431600 44.31710206 H 34.54014051 44.88559011 42.91357769 H 35.14331813 44.50096484 44.52713257 H 34.69589900 46.78993703 45.54498113 H 33.98010921 45.69467062 46.72510172 H 33.43405548 48.61120382 46.45130312 NAME = C20H17N3O(2):GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C20H17N3O/c1-24-20-13-7-16(8-14-20)15-21-17-9-11-19(12-10-17)23-22-18-5-3-2-4-6-18/h2-15H,1H3/b21-15+,23-22+ # SMILES : COc1ccc(cc1)/C=N/c1ccc(cc1)[N][N]c1ccccc1 # Smarts: Unknown # Reference code: MXBPZA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.72596502 43.31724230 55.17644905 H 24.14204078 43.99470560 56.03816000 H 22.80721291 45.07575005 55.50492140 O 22.34477780 43.79539852 57.10007890 C 22.56377836 44.59746716 58.17669924 C 23.44601484 45.69292903 58.18924456 C 22.87248954 46.13325542 60.51287017 C 21.99489835 45.03206889 60.48170693 H 21.42892654 44.77475620 61.37871431 C 21.83796869 44.27247383 59.33426256 H 21.16057414 43.42029103 59.30415915 C 23.00898799 46.91074603 61.73432023 H 22.38833028 46.57753152 62.58734150 H 21.85055201 50.20143433 65.34524281 H 21.68563434 48.78542169 63.28962861 H 24.01748091 45.95957390 57.30284680 C 23.59156279 46.44584170 59.34706136 H 24.27302259 47.29569950 59.36847896 N 23.81171558 47.91104923 61.84673701 C 23.83012895 48.68047178 63.00427736 C 25.08042911 49.13618963 63.48220205 H 25.97554184 48.84440826 62.93316225 C 25.16602940 49.91452748 64.62076090 H 26.12762700 50.25404284 65.00138797 C 23.99260850 50.29564550 65.30497971 C 22.74553975 49.87607976 64.81475705 C 22.65937112 49.07861628 63.68190050 N 23.95498399 51.09718456 66.45954705 N 25.08676137 51.46973840 66.89171203 C 25.04081700 52.27277732 68.05398899 C 26.28613889 52.69353769 68.54494044 H 27.18193183 52.37972875 68.00938630 C 26.35957409 53.48989624 69.68563382 H 27.32980305 53.81370190 70.06203619 C 25.18916787 53.87164026 70.34425172 H 25.24265454 54.49473305 71.23705488 C 23.94397080 53.45294437 69.85635018 H 23.03196687 53.75307791 70.37348812 C 23.86228549 52.65876048 68.71949274 H 22.90410301 52.32424304 68.32619181 NAME = C19H17NO:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H17NO/c1-15(16-10-12-18(21-2)13-11-16)19-9-6-14-20(19)17-7-4-3-5-8-17/h3-14H,1H2,2H3 # SMILES : COc1ccc(cc1)C(=C)c1cccn1c1ccccc1 # Smarts: Unknown # Reference code: NACDUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.17774880 34.35179146 32.98813631 C 30.98965391 34.13017680 33.69630305 C 30.73193941 32.91966480 34.34110483 C 31.68165627 31.89148921 34.28818641 C 32.88414869 32.09916541 33.59603018 C 33.12610114 33.31099736 32.96670702 C 30.33363164 30.40923641 35.59028540 H 29.80127767 32.79782020 34.89125090 H 33.61596680 31.29265007 33.56609324 H 34.06730676 33.45940459 32.43753862 H 29.45356256 30.47809701 34.93097209 H 30.20671743 31.09914407 36.43997831 H 30.42348093 29.38566719 35.96727679 N 34.39868772 36.89515060 31.31782008 C 31.41675402 36.23867293 31.59198517 C 32.41692296 35.62472027 32.26387710 C 33.77502644 36.17086279 32.33574443 C 34.62317865 36.21543615 33.43819113 C 34.00947844 36.98709486 29.95127636 C 33.70080066 35.83229528 29.22408102 C 33.33962686 35.93645475 27.88300097 C 33.29848809 37.18422571 27.25607662 C 33.61789153 38.33252573 27.98163892 C 33.96578146 38.23862596 29.32937634 H 30.43489471 35.77614752 31.50579563 H 31.55634791 37.19898795 31.10024919 H 34.40009850 35.77247289 34.40269168 H 30.25535851 34.93301766 33.76522657 H 33.74345534 34.86209369 29.71610169 H 33.09770452 35.03435957 27.32143972 H 33.01938429 37.26009790 26.20560181 H 33.58498399 39.31051060 27.50183421 H 34.19042604 39.13260545 29.91045007 C 35.76338642 36.97998802 33.09453450 C 35.60315717 37.38355349 31.78475420 H 36.61415535 37.20744882 33.72710281 H 36.26683167 37.92114591 31.11787855 NAME = C28H36O6S:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C28H36O6S/c1-20(29)27(15-8-7-12-23(27)30)16-9-13-25(31)34-24-18-21-14-17-28(24,26(21,2)3)19-35(32,33)22-10-5-4-6-11-22/h4-6,9-11,13,21,24H,7-8,12,14-19H2,1-3H3/b13-9+/t21-,24-,27-,28-/m0/s1 # SMILES : O=C(O[C@H]1C[C@H]2C([C@@]1(CC2)CS(=O)(=O)c1ccccc1)(C)C)/C=C/C[C@@]1(CCCCC1=O)C(=O)C # Smarts: Unknown # Reference code: NADGAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.47089070 30.96597793 30.78293009 O 32.92243572 31.13159957 31.36982285 C 32.15460906 28.69032424 35.73393637 H 32.05210782 28.19588727 36.70901766 C 31.89502729 27.76508246 34.52566058 H 31.04282784 27.09624528 34.70032467 C 31.60973012 28.76755354 33.36814442 H 30.60597535 28.63606386 32.94533441 H 32.31534578 28.66782569 32.53518905 C 31.74736335 30.15601381 34.04997976 C 31.15976259 29.86309988 35.49125602 C 31.28900737 31.01424443 36.50081242 H 31.02106446 30.65593331 37.50527415 H 30.59064299 31.82701789 36.25397837 C 29.68622172 29.42941890 35.49362106 H 29.45462908 28.62966706 34.78261005 H 29.02695840 30.27831219 35.26220131 H 29.40633819 29.07299686 36.49510518 C 31.10747923 31.34063429 33.34383992 H 31.40634756 32.27841852 33.82709107 H 30.01182887 31.27346853 33.34252725 C 31.48938855 33.33349372 31.39692933 C 30.27642139 33.96775317 31.12411358 H 29.37617512 33.37278198 30.97488506 C 30.24878841 35.35931862 31.02489027 H 29.31023456 35.86769478 30.80530958 C 32.67109488 34.05867825 31.56076908 H 33.60506360 33.53250502 31.74838421 C 31.42213587 36.09784679 31.19823581 H 31.39472662 37.18452421 31.11775213 C 32.63119221 35.44904321 31.46136781 H 33.54947565 36.02410864 31.58185057 O 33.59347912 31.68510788 34.59247890 O 35.73479334 31.36681496 33.86518260 O 38.16954832 34.79118692 36.50267160 C 34.84619640 32.10531871 34.23693207 C 34.91170219 33.57889761 34.35695834 H 34.01152073 34.07814178 34.72123369 C 35.99270902 34.27554112 33.98025147 H 36.86540272 33.73084178 33.61196502 C 33.27415255 30.29801491 34.31293637 H 33.85644919 30.01594035 33.43101285 C 33.52775221 29.35539316 35.51552924 H 34.32033507 28.62930521 35.29830764 H 33.85079221 29.93702042 36.38778285 H 32.76333693 27.12675920 34.31783453 H 32.29022001 31.45046142 36.55203926 O 38.68868084 35.70221570 33.11878302 C 36.07318444 35.76769905 34.01757381 H 35.10895897 36.18944451 34.33731356 H 36.27871759 36.13247094 32.99827430 C 37.20543195 36.34328064 34.91919591 C 38.57699579 36.24258584 34.20392659 C 39.73532746 36.93988000 34.88564442 H 39.94845736 36.39651399 35.81910110 C 39.39830469 38.40952727 35.20344892 H 40.21721012 38.85758862 35.78358490 H 39.33513046 38.97786780 34.26126577 C 38.07219248 38.53107555 35.95720597 H 37.82230828 39.58996350 36.11781052 H 38.17420730 38.08323123 36.95993596 C 36.93545113 37.84953875 35.19158333 H 36.80078118 38.34714212 34.21641808 H 35.97887204 37.96012540 35.72334002 C 37.23898349 35.53023094 36.23700088 C 36.06311010 35.66920397 37.18290453 H 36.02690357 34.78883876 37.83167203 H 35.10595221 35.79338372 36.66220268 H 40.61215104 36.85352734 34.23311095 H 36.21206930 36.55821205 37.81491361 NAME = C13H11NOS:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H11NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,13-15H/t13-/m1/s1 # SMILES : Oc1ccccc1[C@@H]1Nc2c(S1)cccc2 # Smarts: Unknown # Reference code: BOHRAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.07357919 20.44440452 32.83571857 C 20.26846345 21.36274111 30.90482188 H 19.61470751 22.20436901 31.13053442 O 20.55068070 22.28605459 28.74852382 C 22.29497727 20.05163277 27.93967543 H 23.16035763 19.36712840 27.99373917 C 21.69849386 20.21623525 29.30411927 C 21.96057500 19.24550653 30.27998218 H 22.62690707 18.41866075 30.02591901 C 21.38492581 19.31067320 31.54537648 H 21.59919918 18.54278176 32.28691556 C 20.84325966 21.29626607 29.62835881 C 22.73316954 21.16487065 25.87835195 C 21.92069840 20.12066116 25.39996103 C 21.80661876 19.88370976 24.03382930 H 21.17799221 19.07468462 23.66400618 C 22.51794807 20.69726903 23.14294587 H 22.43935016 20.51575538 22.07182136 C 23.33076841 21.72619178 23.61867900 H 23.88808250 22.34768606 22.91892453 C 23.44377494 21.96916776 24.99331244 H 24.07338868 22.77894915 25.36377283 N 22.66179860 21.32243793 27.28041207 H 23.48437182 21.75361363 27.70154951 H 21.15886372 22.16951793 27.97415925 S 21.09975596 19.29219485 26.72293218 NAME = C30H34N2O6:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C30H34N2O6/c1-17(2)24-14-13-18(3)15-30(24)32(28(36)22-11-7-8-12-25(22)38-30)29(37)23(19(4)33)16-31-26(34)20-9-5-6-10-21(20)27(31)35/h5-12,17-19,23-24,33H,13-16H2,1-4H3/t18-,19-,23+,24+,30+/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@]2(C1)Oc1ccccc1C(=O)N2C(=O)[C@H]([C@H](O)C)CN1C(=O)c2c(C1=O)cccc2)C(C)C # Smarts: Unknown # Reference code: NALJAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.00923388 33.90662416 42.44146163 C 20.22682677 34.50633572 41.21020959 H 20.88252408 34.04523546 40.47243652 C 19.57669254 35.72169325 40.95978061 H 19.72412647 36.22470379 40.00420799 C 18.73970047 36.30442646 41.91934596 C 18.52624360 35.69066930 43.16036569 C 19.17499248 34.48795045 43.39877003 O 21.34780477 31.85742979 42.50748904 N 19.98380806 32.51530631 44.28203881 C 19.16923925 33.61160436 44.60464911 O 18.59956961 33.77073359 45.67136739 C 20.34194120 31.49314615 45.24742461 H 20.53888998 30.55824787 44.71169277 H 19.47406954 31.34603876 45.89844491 C 21.57967857 31.88613561 46.08641952 H 21.59784217 32.97269541 46.19866383 C 21.52114586 31.30222164 47.52061000 H 22.53057652 31.39819149 47.96222090 O 21.16945589 29.91728530 47.42835028 H 21.11835299 29.56472261 48.32979076 C 20.54481540 32.08577229 48.39831641 H 20.87877734 33.12541169 48.51603554 H 20.49487307 31.63573409 49.40069211 H 19.53298552 32.10042318 47.97427298 C 22.85531347 31.41861746 45.38578877 O 22.97653685 30.27403438 44.99800901 C 24.82495290 29.43436747 48.09040081 H 23.92255016 29.09708820 47.56331047 H 24.57389222 29.56194297 49.15349543 H 25.57320835 28.62945124 48.03011660 H 18.24912486 37.25150665 41.69527099 H 17.87982125 36.13669364 43.91539162 C 26.98817393 30.98295641 43.30869333 H 25.41958370 32.47019917 43.05783945 H 24.81842949 30.83104869 43.29330522 C 27.13363881 30.69176052 41.81406462 H 26.96072166 31.59348088 41.20987799 H 26.41001785 29.92977278 41.48834094 H 28.14035968 30.31885672 41.57917368 N 23.95077360 32.34388216 45.29762692 C 23.70109055 33.67812458 44.90020548 O 22.57441002 34.10591532 44.66680381 C 24.89048148 34.54229199 44.78777274 C 24.76451674 35.86836052 44.35049140 H 23.77685807 36.21640950 44.05090544 C 27.12039431 36.21623773 44.74203271 C 27.26623570 34.89950368 45.16827970 H 28.22918997 34.50198367 45.48561984 C 26.14623497 34.06372588 45.17644105 O 26.28737534 32.78950799 45.61338574 C 25.35166905 31.80196263 45.11460593 C 25.65230397 30.55228590 45.97560142 H 24.96115971 29.78323717 45.61403914 C 25.36542892 30.74163587 47.49423862 H 24.56423589 31.49379125 47.57459278 C 26.53928956 31.27236703 48.33015959 H 27.36550763 30.54898536 48.37930819 H 26.20768075 31.45275769 49.36243094 H 26.93430694 32.21468110 47.93413406 C 27.07096004 30.04418202 45.66052919 H 27.82382076 30.77752856 45.98386550 H 27.24996779 29.13204805 46.24877423 C 27.25975727 29.74566101 44.17215020 H 26.57582249 28.93530444 43.86507443 H 28.28121373 29.37874019 43.98799670 H 27.73064857 31.75328204 43.58186808 C 25.59388477 31.54033177 43.62002576 C 25.87384735 36.70372672 44.32354677 H 25.77626795 37.73390358 43.98454579 H 27.99172390 36.87113437 44.72618631 NAME = C20H23NO2(3):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H23NO2/c1-12-14(13-7-5-6-8-17(13)21-12)11-15-16-9-10-20(4,19(16,2)3)23-18(15)22/h5-8,11,16,21H,9-10H2,1-4H3/b15-11+/t16-,20-/m1/s1 # SMILES : O=C1O[C@]2(C)CC[C@H](/C/1=C\c1c(C)[nH]c3c1cccc3)C2(C)C # Smarts: Unknown # Reference code: NAPQIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.81744959 24.00316340 27.16990018 H 18.07291847 23.02192962 25.62828857 H 16.63235744 22.38626284 26.46625317 H 17.65964463 22.64438010 28.66915639 O 17.96188374 27.60752047 25.12253659 O 17.36014681 25.53508789 25.62396443 H 16.46418806 23.23769904 24.91417992 N 17.41875059 30.65657973 30.65769605 C 17.62465782 26.82608545 25.99322501 C 17.50901016 27.15954001 27.44430118 C 16.99635957 26.07685129 28.35713688 C 15.47232265 25.88947874 28.10650659 C 15.38901309 24.90516124 26.91444092 C 16.85266719 24.53913752 26.58508221 C 17.01836324 23.21558297 25.86110148 C 17.60391967 24.70740123 27.94004078 C 19.13202584 24.71255656 27.81067029 C 17.21413131 23.60927424 28.94573582 C 17.76968019 28.44501767 27.78430365 C 17.77226655 29.07065565 29.09128778 C 18.27187598 28.58936738 30.36349228 C 18.98208347 27.44968405 30.77701374 C 19.36284529 27.33046367 32.10959728 C 19.06456483 28.33588936 33.04787209 C 18.40043310 29.49698794 32.66263666 C 18.02429374 29.60923350 31.32369645 C 17.28318612 30.35654828 29.32075401 C 16.64255445 31.31734496 28.38220485 H 17.11775652 31.52277807 31.08483309 H 17.19453727 26.32060905 29.40583021 H 17.97762001 29.09828227 26.93093695 H 19.25369850 26.67724296 30.06051600 H 19.91150609 26.44611856 32.43298222 H 19.37276673 28.21287750 34.08556698 H 18.19411305 30.29327363 33.37833935 H 14.98846557 26.85077857 27.89825978 H 14.99001574 25.47478478 29.00146466 H 19.59392649 24.84328283 28.79926546 H 19.50977006 25.51000835 27.16144488 H 19.49383656 23.75513670 27.41133667 H 16.13081640 23.46264331 29.03357966 H 17.59337721 23.87273568 29.94303639 H 15.54985117 31.34708480 28.51488838 H 16.83533560 31.02956372 27.34298225 H 17.02312894 32.33842414 28.52977273 NAME = C11H11FO3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H11FO3/c12-8-2-1-6-3-9-10(15-5-14-9)4-7(6)11(8)13/h3-4,8,11,13H,1-2,5H2/t8-,11-/m1/s1 # SMILES : F[C@@H]1CCc2c([C@H]1O)cc1c(c2)OCO1 # Smarts: Unknown # Reference code: ZIBYOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.79964734 45.11026350 50.94348960 H 48.69764348 44.89290800 50.34174361 C 49.33574590 45.62338538 53.29100510 C 48.89822623 44.20716324 52.97684613 H 48.72312344 43.65653425 53.91241816 H 49.72853379 43.68267809 52.47280932 C 47.64815394 44.13882566 52.09399962 H 47.49750378 43.12191763 51.70714214 H 46.75051862 44.40574023 52.67328966 O 48.14273787 47.46237296 50.37847448 C 47.85204241 46.54641037 51.43929806 H 46.84759582 46.77853132 51.85065966 C 48.88288824 46.71894515 52.53868725 C 49.34197212 48.02751186 52.80678388 H 48.99197698 48.86775485 52.21204701 H 47.43780022 47.35643713 49.71925841 H 50.61436730 44.98056278 54.93942569 O 50.80807580 49.34987208 54.31040897 O 51.55612174 47.54295269 55.56728302 C 50.25047531 48.18447254 53.82797274 C 51.81765044 48.91837308 55.23532973 H 51.76233526 49.52826845 56.14581482 H 52.81160363 48.99398338 54.75636343 C 50.69935053 47.10210400 54.58372561 C 50.25898407 45.81977493 54.34236022 NAME = C34H40N2O2:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C34H40N2O2/c1-7-9-19-35-27-17-13-11-15-25(27)33(3,4)29(35)21-23-31(37)24(32(23)38)22-30-34(5,6)26-16-12-14-18-28(26)36(30)20-10-8-2/h11-18,21-22H,7-10,19-20H2,1-6H3 # SMILES : CCCCN1c2ccccc2C(/C/1=C\[C]1C(=O)[C](C1=O)/C=C\1/N(CCCC)c2c(C1(C)C)cccc2)(C)C # Smarts: Unknown # Reference code: NAVKEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.50519392 38.81105583 36.89770562 C 29.30015039 38.20268429 37.62493499 C 29.58528366 36.87189097 38.32694601 H 29.90445842 39.53815877 34.01228977 H 31.30480266 36.97438687 36.02385235 H 30.16632382 37.82341867 34.98451391 H 30.24667001 39.81649916 36.53443113 H 28.94529650 38.93306154 38.36727213 H 28.47020623 38.07712244 36.91050222 H 30.41986234 36.96827386 39.03704704 H 29.84290279 36.07223941 37.61847217 H 28.70893725 36.52858673 38.89220781 H 22.77364654 44.94808113 27.85924627 N 27.93396953 44.30048660 28.50551045 C 29.24818729 42.96259920 30.01689163 C 28.02209363 43.40467510 29.54578820 C 26.59867492 44.59652530 28.19408446 C 26.09130594 45.45034240 27.21450287 C 24.70116213 45.55980941 27.11020598 C 23.85334776 44.84430082 27.95929460 C 24.38552283 43.99613117 28.94004193 C 25.76225849 43.87535772 29.05326729 C 26.60537956 43.05042155 30.00462980 C 29.07206157 44.89422637 27.81183660 C 29.71979210 46.06582308 28.56283866 C 28.79729162 47.26404411 28.80062113 C 29.48875690 48.39463849 29.56333467 C 26.31403405 41.54307932 29.82768804 H 30.13578851 43.36563476 29.52069557 H 26.73885441 46.02316574 26.55340265 H 24.27665351 46.21923747 26.35365696 H 23.72233551 43.43938968 29.60313081 H 28.71551002 45.22044698 26.82601934 H 29.81229484 44.10255429 27.63084495 H 30.10986879 45.70533728 29.52690232 H 30.59902610 46.38114316 27.97801198 H 27.90580954 46.93854887 29.35862014 H 28.42715996 47.64247832 27.83369944 H 30.36712543 48.76834777 29.01753033 H 29.83427548 48.05484736 30.55007447 H 28.81046790 49.24314243 29.72301064 H 25.24864604 41.35287919 30.01512108 H 26.54391950 41.21895584 28.80461212 O 32.07844483 42.03331450 30.98182709 O 27.96193097 40.87126156 32.55282334 C 30.97267988 41.70270491 31.41827442 C 30.44557445 40.81868110 32.48613951 C 29.06708798 41.19515043 32.10938620 C 29.59393754 42.07577069 31.03880313 C 30.79177412 39.93459432 33.50947635 C 26.36648745 43.49577715 31.46621826 H 26.89308520 40.95340425 30.54698330 H 25.30305227 43.37824265 31.71458060 H 26.63337899 44.55215134 31.60057899 H 26.94615740 42.87198299 32.15581337 N 32.10637163 38.58087215 35.00503289 C 32.01830005 39.49546950 33.98277208 C 33.43818527 38.32868979 35.35882129 C 33.93329784 37.49656002 36.36269996 C 35.32276242 37.41434612 36.50149376 C 36.17652445 38.14149807 35.66820801 C 35.65393493 38.97720914 34.67087210 C 34.27859438 39.07003137 34.52172874 C 33.43785874 39.87999329 33.55408349 C 33.71740587 39.44896768 32.09558715 H 33.27623248 36.93324486 37.02374433 H 35.74207296 36.77351808 37.27670140 H 37.25515915 38.06097403 35.79718743 H 36.32370602 39.54571578 34.02461784 H 31.34370980 38.93899032 37.60114152 H 33.48040404 38.38716306 31.95015345 H 34.78242712 39.59524473 31.87025287 C 33.69228191 41.39234477 33.74457308 H 34.75749651 41.60643397 33.58388523 H 33.43069487 41.70711498 34.76303911 H 33.11776068 41.97251421 33.01400258 H 33.13658410 40.06243508 31.39761923 NAME = C7H19Cl4N3O3P3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C7H19Cl4N3O3P3S/c1-6(2)18(7(3,4)17-21(5,15)16)12-19(8,9)14-20(10,11)13-18/h6,18-20H,1-5H3 # SMILES : CC(P1([N]P(Cl)(Cl)[N]P([N]1)(Cl)Cl)C(OS([O])([O])C)(C)C)C # Smarts: Unknown # Reference code: NAXTIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 200, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 24.79764030 19.65103926 38.35782173 S 23.40498993 13.63249962 39.04032691 O 24.23099937 14.79013187 38.24847224 O 23.87239748 13.52297061 40.40644779 O 23.34022490 12.44476509 38.21572030 N 25.07456204 17.18733857 36.73638407 C 24.27696206 14.39677217 35.12473632 C 21.83317889 14.46844854 38.99310303 H 24.02369050 13.65997546 35.89378305 H 23.56569150 15.23010285 35.19770268 H 24.13706859 13.92170036 34.14372995 H 21.90819582 15.39722047 39.56551354 H 21.57106591 14.66310297 37.94894538 H 21.11280059 13.78193383 39.45117131 Cl 29.46134586 17.84598130 38.45460933 Cl 29.54027731 17.94048051 35.31684532 P 26.05770902 15.89326143 36.73944717 P 25.64727889 18.65846331 36.79375724 P 28.22314922 17.66564240 36.84617758 N 27.22464602 18.91425397 36.86042347 N 27.65899798 16.18987378 36.78391591 C 25.72304699 14.89835443 35.23375467 C 26.12993938 15.74129300 34.01414672 C 25.70069533 14.89785642 38.29765722 C 26.10213937 15.72335440 39.51727746 C 26.41751218 13.55007748 38.23739691 H 26.41207421 14.04175258 35.31445883 H 27.17427250 16.07113220 34.06786965 H 25.48837483 16.62716175 33.91430159 H 26.01259898 15.13787837 33.10392186 H 25.82269343 15.18057981 40.42813123 H 25.59379827 16.69503267 39.51996803 H 27.18581032 15.88777932 39.52623841 H 26.30204282 13.01281703 39.18716027 H 27.48827043 13.72506970 38.07196193 H 26.03513774 12.91098757 37.43385976 NAME = C15H14Cl6O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H14Cl6O2/c1-2-6(22)23-10-5-3-4-8-7(5)13(18)11(16)12(17,9(4)10)14(8,19)15(13,20)21/h4-5,7-11H,2-3H2,1H3/t4-,5+,7+,8-,9+,10+,11+,12-,13+,14-/m0/s1 # SMILES : CCC(=O)O[C@@H]1[C@@H]2C[C@@H]3[C@H]1[C@]1(Cl)[C@H]([C@@]4([C@H]2[C@H]3[C@]1(C4(Cl)Cl)Cl)Cl)Cl # Smarts: Unknown # Reference code: NAXVAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.49271482 55.00106710 41.64447358 C 36.82719035 56.15892499 39.90192609 Cl 38.65010016 57.82370558 41.22782578 O 32.43609331 54.03891816 43.70690761 C 38.01258876 56.16613162 40.90898030 Cl 39.40507262 55.19146254 40.42745648 C 37.12468359 55.64806684 42.09694241 Cl 37.90284544 55.53070995 43.67944926 C 36.00317063 54.79942543 40.17059182 Cl 37.64744055 52.89111883 41.58250523 C 36.57275226 54.31752019 41.56304307 H 35.78726261 53.98296157 42.22710602 Cl 36.15955428 53.58163992 38.89272788 C 35.93689693 56.69677929 42.06607315 H 36.24447535 57.53090157 42.70466933 C 35.87894382 57.14734967 40.54579551 H 36.17061445 58.18917268 40.39109843 C 34.44811167 56.81640472 40.17588266 H 34.11129699 57.19297884 39.20572012 C 33.73270499 57.34892611 41.43649290 C 34.48325530 55.25155973 40.30821818 H 33.87582957 54.72338926 39.56955467 C 34.43012988 56.35809687 42.40147636 H 34.19128297 56.43735252 43.46614117 C 33.94318616 55.04823955 41.73460019 H 34.21131922 54.12328799 42.24421856 C 31.85563745 54.45841340 42.72783593 C 30.35758827 54.50519640 42.54388723 C 29.78128590 55.82615156 43.08023258 H 33.99354670 58.39715416 41.63275861 H 30.11511791 54.38899966 41.47980412 H 30.18087621 56.68784961 42.52953884 H 32.64406880 57.25216166 41.43198873 H 29.93611107 53.65636414 43.09604824 H 28.68950375 55.83589130 42.97392423 H 30.02115412 55.95536511 44.14326196 NAME = C12H17N5O6:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C12H17N5O6/c1-5(19)13-12-15-10(9(17(22)23)11(21)16-12)14-7-2-6(4-18)8(20)3-7/h6-8,18,20H,2-4H2,1H3,(H3,13,14,15,16,19,21)/t6-,7-,8+/m1/s1 # SMILES : OC[C@H]1C[C@H](C[C@@H]1O)Nc1nc(NC(=O)C)[nH]c(=O)c1N(=O)=O # Smarts: Unknown # Reference code: NEBGIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.55773856 38.67316088 42.26559868 N 33.90712079 43.85590354 43.52595053 N 33.26958563 44.51206617 45.69272080 N 32.10819959 45.24813089 43.78304556 C 33.13524157 44.50854235 44.35872330 C 34.46998724 41.36885608 41.33150651 H 32.09483852 45.17455960 42.76961003 H 33.34496921 38.09315959 43.01150919 H 33.62307622 41.32230456 42.02585997 H 32.61260845 45.07316292 46.24706110 O 31.13164690 46.16859052 45.64256234 C 31.16359760 46.04234623 44.42446201 C 30.20678651 46.74360664 43.48991366 H 30.72060076 47.57635841 42.98834566 H 29.81948435 46.06950410 42.71466940 H 29.37674067 47.14666366 44.07563823 O 37.42056785 39.68035258 40.21726532 H 36.72543819 42.15226379 39.98237655 H 35.03904310 39.52132209 40.30402709 O 34.31562778 43.86617176 47.60128005 O 36.94026924 41.58182710 45.23933560 O 36.14806788 41.93780042 47.24063117 N 36.11380005 42.13772596 46.03005861 N 35.71682359 42.49133541 43.18348010 C 34.27790182 43.76596580 46.38834744 C 35.11719424 43.00114127 45.47667002 C 34.92303348 43.11270992 44.06012156 C 35.50693814 42.44268863 41.73755455 C 36.78661285 41.94220549 41.05986233 C 36.75375209 40.41266195 41.25030318 C 35.25133018 40.03444195 41.25275739 C 34.93006689 39.06569383 42.38359407 H 37.20342792 40.14588044 42.22566809 H 38.37663463 39.76394381 40.35357564 H 35.20704342 43.44304687 41.40337980 H 35.59831049 38.18875578 42.30820049 H 37.69905969 42.41554138 41.44709331 H 35.11549244 39.54980636 43.36095377 H 36.46209633 41.95490893 43.65678165 NAME = C26H35NO7S:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C26H35NO7S/c1-16(2)19-8-7-17(3)22-21(14-19)18(4)13-20(15-35(30,31)27-9-11-34-12-10-27)23(25(28)32-5)24(22)26(29)33-6/h7-8,13-14,16,20,23H,9-12,15H2,1-6H3/t20-,23+/m0/s1 # SMILES : COC(=O)[C@@H]1[C@@H](C=C(C2=CC(=CC=C(C2=C1C(=O)OC)C)C(C)C)C)CS(=O)(=O)N1CCOCC1 # Smarts: Unknown # Reference code: NEBXEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.60766083 46.13500681 46.25954350 C 33.74836095 44.21503726 42.56054209 C 31.12102316 46.24099451 46.57883603 C 30.68011597 47.55267111 47.23193311 C 30.69365848 45.03311036 47.43702500 H 32.14305850 44.94628788 44.54460394 H 30.59050977 46.15845750 45.61341815 H 34.09312520 43.63291718 41.69804881 H 32.64911098 44.16176930 42.57482203 H 29.58728294 47.56832278 47.34034659 H 31.10417456 47.67234165 48.23956779 H 30.97089373 48.42628967 46.63312174 H 30.95388990 44.08325773 46.95164893 H 29.60905092 45.04089667 47.61437684 H 31.20142679 45.05796043 48.41186490 S 37.87194798 40.95161527 43.34694759 O 37.09929644 39.76930777 43.01604273 O 41.92637875 39.62106301 44.73247067 O 35.75783544 39.93433970 47.12937313 N 39.40014222 40.42055512 43.75853643 C 35.32096014 41.04648048 47.33826866 C 40.91008608 38.65769598 44.45644095 C 39.51267079 39.24434721 44.63017079 H 35.31492394 40.67511604 44.74613536 H 37.55270525 41.03253067 45.68951073 H 41.02270652 38.27408647 43.42489218 H 41.06723470 37.83323199 45.16314353 H 39.35597309 39.51446603 45.69219707 H 38.75061023 38.51398656 44.33530151 C 35.01541825 40.51844270 49.61747042 H 36.08322221 40.33261363 49.78873299 H 34.51619668 39.56919024 49.38831412 O 38.05407346 42.01760619 42.37940074 O 37.55693912 42.61119987 47.89595310 O 36.78023448 44.66478972 48.45637050 O 34.84420036 41.45903425 48.53939554 C 35.67722477 43.50091288 46.71553735 C 35.14365331 42.14525468 46.29784621 C 35.65240509 41.71281289 44.90383231 C 35.06770978 42.53548229 43.78960377 C 34.35183757 43.68166687 43.83912353 C 34.12243529 44.48832978 45.06108300 C 33.53496751 46.97508045 46.82673638 C 34.93658671 47.00703185 46.54645577 C 35.73034697 45.97100183 46.15231128 C 35.19821257 44.59595307 46.07582277 C 36.76520591 43.52649273 47.71919623 C 37.19230301 41.66271972 44.86657674 C 40.43950298 41.42422812 44.01832817 C 41.79882390 40.74761615 43.86739393 C 37.15817737 46.18764797 45.72812104 H 34.04949788 42.26677911 46.20206864 H 35.20638642 42.09242382 42.80067163 H 33.16320928 47.78254360 47.45908761 H 35.42973252 47.97351938 46.68506374 H 37.63788099 42.66117955 44.95354493 H 40.33354946 42.23554177 43.28877280 H 40.34915886 41.84071516 45.04013390 H 41.93826703 40.43588185 42.81495367 H 42.60323407 41.44115886 44.14366552 H 34.01382668 45.27008920 42.40477582 H 37.42393675 47.25072772 45.77272256 H 37.86920526 45.62654401 46.34996184 H 37.30102961 45.84213837 44.69283173 C 37.84391776 44.75164822 49.42185781 H 38.82353954 44.70905606 48.92813827 H 37.70543099 45.71600377 49.91833246 H 37.77741349 43.93064856 50.14652469 H 34.56141984 40.99198676 50.49225463 NAME = C33H40N2O:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C33H40N2O/c1-31(2,3)22-16-21(30(36)26(17-22)32(4,5)6)19-34-29-25-18-24(33(25,7)8)23-14-15-27(35-28(23)29)20-12-10-9-11-13-20/h9-17,19,24-25,29,36H,18H2,1-8H3/b34-19+/t24-,25+,29+/m1/s1 # SMILES : Oc1c(/C=N/[C@@H]2c3nc(ccc3[C@H]3C[C@@H]2C3(C)C)c2ccccc2)cc(cc1C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: NECCIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.16862493 18.83346296 27.01160187 C 17.79476640 16.89861467 25.29354933 H 16.79810002 16.64633298 24.89925315 C 16.76450668 17.45228129 27.33494449 H 15.99590811 16.70132640 27.06255473 C 17.01879430 17.34733135 28.84507719 H 17.48239355 16.38248551 29.09188161 H 17.19516815 16.89851287 20.56465590 N 17.95580483 17.23636447 26.53314397 C 15.88692454 19.70811600 28.07797342 C 16.20613119 19.22086766 29.45997778 H 15.93319546 19.94345960 30.24154645 C 17.67742039 18.63932607 29.46577401 H 18.49542527 19.64883521 27.67959090 C 15.70345157 17.75148810 29.56702348 H 15.65090086 17.38918705 30.59795311 H 14.75784359 17.51913628 29.05957490 C 18.17460908 18.37372351 30.89119413 H 17.44937319 17.83892951 31.51638860 H 18.41424767 19.32149008 31.39473820 C 15.36277266 20.63152769 23.95922466 C 15.49741944 20.35156604 25.40783329 C 14.34248461 21.80949103 22.09281072 H 13.61336699 22.53095683 21.72375791 C 14.44112711 21.56644362 23.46225184 H 13.77462074 22.09132453 24.14708686 C 15.18837760 21.29326508 26.40196972 C 16.18148864 19.94417102 23.04628937 H 16.89913872 19.22057654 23.42853939 C 16.08498334 20.19140870 21.67981084 H 16.73606740 19.65519928 20.98838222 C 15.16491624 21.12502057 21.19586580 H 15.08773173 21.31703830 20.12572358 N 15.98208429 19.13796573 25.73555105 H 14.83428505 22.28662791 26.13038084 C 15.38521979 20.96376908 27.74259776 H 15.17030766 21.69400745 28.52486048 C 21.24381898 17.30870866 23.80050452 C 20.19917987 17.24969574 24.76063712 C 18.61454370 16.61306867 22.99789963 C 18.88725265 16.88999517 24.35023545 C 20.90156091 17.02628431 22.47890390 H 21.69294157 17.08129564 21.73416101 C 19.60634550 16.68732532 22.03374024 C 19.34822966 16.44883766 20.54010903 C 22.68008301 17.68540808 24.19945125 C 23.63668493 17.67283066 22.99398635 H 23.70069208 16.68116198 22.52396792 H 24.64614129 17.93974509 23.33510350 H 23.34759830 18.40306257 22.22488606 C 23.22002223 16.66888132 25.23250227 H 23.22563102 15.65490913 24.80870650 H 22.61436598 16.65676844 26.14434793 H 24.25319387 16.92632332 25.50765645 C 22.69979495 19.11297111 24.79510384 H 22.07595573 19.18676520 25.69164482 H 22.33330878 19.84221151 24.05917526 C 19.69194581 17.73474309 19.75469494 H 19.50547268 17.59388535 18.68009143 H 20.74555303 18.01858256 19.87670869 H 19.07954678 18.57846765 20.10197304 C 17.87889723 16.09416304 20.25823034 H 17.57374660 15.17174425 20.77178164 H 17.73652944 15.93392742 19.18072303 C 20.23208606 15.28549065 20.03884876 H 20.06230372 15.10456474 18.96748894 H 20.00232604 14.35961142 20.58352510 H 21.30103532 15.49594219 20.17543002 O 20.43081494 17.53992367 26.05132505 H 19.51347257 17.48994597 26.52172209 C 18.76125348 19.40725247 28.71375640 H 18.97128107 20.35441799 29.23354621 H 19.69654830 18.83157898 28.68655051 H 19.09494391 17.77271614 30.86347416 H 23.72849894 19.39245205 25.06556531 NAME = C15H19NO2(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H19NO2/c1-15(2)9-12(7-13(17)10-15)16-11-5-4-6-14(8-11)18-3/h4-8,16H,9-10H2,1-3H3 # SMILES : COc1cccc(c1)NC1=CC(=O)CC(C1)(C)C # Smarts: Unknown # Reference code: NEDVOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.69599186 54.48182622 54.86940023 C 53.38707035 54.34327480 55.34158228 C 52.58743881 53.26888988 54.92190929 C 53.11234139 52.34056737 54.03149826 C 54.41019286 52.47128993 53.53594116 C 53.56328495 56.33810390 56.64825420 H 51.57111401 53.18653122 55.30265225 H 52.49600017 51.50386614 53.70353490 H 54.80489718 51.74945597 52.82033690 H 53.86027096 56.96805784 55.79530588 H 52.89981643 56.90732987 57.30623719 H 54.46140846 56.03771248 57.21083770 N 56.52611552 53.61927007 53.47506014 C 57.88541663 57.10366216 53.09822589 C 56.95380692 56.01126887 53.30382446 C 57.34473534 54.70160247 53.26352988 C 58.77817865 54.31988742 52.98297863 C 59.57892714 55.38288324 52.20441614 C 59.35387589 56.74217410 52.89462790 C 59.10944102 55.44177662 50.73862149 C 61.06961755 55.01605264 52.24128117 C 55.20314991 53.54808599 53.95207479 H 56.90987840 52.72877365 53.17729833 H 55.91464358 56.29468387 53.45227353 H 59.27494710 54.12439022 53.94985942 H 58.80033658 53.36287025 52.43333830 H 59.82810818 56.72997798 53.89204846 H 59.82468364 57.56072221 52.33347904 H 58.04258390 55.68660878 50.65697093 H 59.67001445 56.20840928 50.18651680 H 59.27691547 54.47836473 50.23554380 H 61.25260023 54.03924997 51.76903249 H 61.66797709 55.76306343 51.70141581 H 61.44496404 54.96830668 53.27358717 H 55.33348919 55.28407800 55.22532433 O 57.52229819 58.28365328 53.10123043 NAME = C17H12N2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C17H12N2/c1-2-7-13(8-3-1)17-16-14-9-5-4-6-12(14)10-11-15(16)18-19-17/h1-11H,(H,18,19) # SMILES : c1ccc(cc1)c1n[nH]c2c1c1ccccc1cc2 # Smarts: Unknown # Reference code: NEFCOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.66441251 11.36317897 27.89293169 C 9.07860186 14.61242296 25.56641634 C 9.26835250 13.47168854 26.30168084 H 9.11083383 17.40696784 24.75328758 H 8.57553807 14.59209222 24.60001481 N 10.09715190 17.99379785 26.44135956 N 9.50319365 17.09216857 25.63093369 C 10.23873163 15.90456444 27.35360671 C 9.56506384 15.82056350 26.11577679 C 10.02757840 12.29317563 28.33338710 C 10.58708793 12.29307029 29.59607640 C 11.02985471 13.50405119 30.16081738 C 10.92933307 14.68956431 29.45480971 C 10.38251078 14.71902473 28.15154047 C 9.89876144 13.48903299 27.58770314 C 10.55878455 17.29767013 27.48872527 C 11.30276001 18.01655165 28.53897618 C 10.77286854 19.18471784 29.10677984 C 11.48484680 19.88635527 30.07883799 C 12.73794867 19.43396372 30.49621452 C 13.27939951 18.27876059 29.92805532 C 12.56893428 17.57647767 28.95598668 H 10.67585589 11.36320666 30.15735188 H 11.45250897 13.51126791 31.16561700 H 11.26617580 15.61635233 29.91375687 H 9.79502963 19.53472628 28.77818014 H 11.05712676 20.78917078 30.51515637 H 13.29283096 19.98147988 31.25799067 H 14.26394417 17.92707699 30.23683850 H 13.00337622 16.68645306 28.50063854 NAME = C35H53BrO2:GW5000.v0 # Number of atoms: 91 # Common name: Unknown # InChI=1S/C35H53BrO2/c1-22(2)8-7-9-23(3)29-16-17-30-28-15-12-26-20-32(38-33(37)25-10-13-27(36)14-11-25)24(4)21-35(26,6)31(28)18-19-34(29,30)5/h10-11,13-14,22-24,26,28-32H,7-9,12,15-21H2,1-6H3/t23-,24-,26+,28+,29-,30+,31+,32-,34-,35+/m1/s1 # SMILES : CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](C)[C@@H](C2)OC(=O)c1ccc(cc1)Br)C)C # Smarts: Unknown # Reference code: NENRII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.41959316 21.37695054 26.84405525 H 15.23792855 22.38498777 28.03579285 H 12.38618837 22.03226549 27.81994974 H 16.63469907 25.64552358 21.74930596 C 16.89181133 22.95931207 22.15066338 H 16.08140543 23.27620270 21.48100320 H 16.56291884 22.04108203 22.65178476 C 15.90798475 23.08052391 25.13442368 H 15.59246250 22.20446458 24.54077077 C 16.09095733 24.29228030 24.18378795 H 16.42557677 25.13121382 24.82678092 C 14.75082207 24.72253833 23.56047958 H 14.41928502 23.96867790 22.82997336 H 14.88694551 25.65098599 22.98858401 C 13.63314177 24.95158854 24.59099633 H 12.71337802 25.22540275 24.05682028 H 13.89109862 25.81656319 25.22587903 C 13.42110008 23.72938569 25.49982513 C 12.85137414 22.54524117 24.69400592 H 11.89642389 22.81754753 24.22465130 H 13.52502938 22.22896315 23.88832231 C 14.80001646 23.40471797 26.13724314 H 10.69019326 23.01162232 26.39382133 C 10.50363322 25.04165882 25.70911542 H 9.40843990 25.10260857 25.74532628 H 10.77290370 24.79400957 24.67598478 H 10.89943658 26.04553239 25.92561672 H 15.11022696 24.34064758 26.64389994 C 14.47536536 22.39979499 27.24690160 C 13.09799936 22.87020548 27.77502347 H 13.17781205 23.26015493 28.79733637 C 12.57913001 23.97001915 26.79497509 H 12.90427239 24.95360015 27.18334088 C 11.03647350 24.01167721 26.71385106 C 10.44237661 24.26471717 28.11658264 H 10.90582803 23.57080414 28.83365112 H 10.73335508 25.27753299 28.44843210 C 8.92256792 24.10745470 28.22890714 H 8.63417949 23.13503863 27.79725422 H 8.40812790 24.87314265 27.62634900 C 8.42791537 24.20701386 29.67502252 H 8.86633613 23.38517956 30.26926652 H 8.81963494 25.13817728 30.11881810 C 6.89968815 24.19053418 29.85494143 H 6.48676013 25.01575921 29.24654148 C 6.52817439 24.45823076 31.31817592 H 6.94730392 25.41096804 31.67154575 H 6.91445484 23.66233778 31.97350712 H 5.43844900 24.49903497 31.45534731 C 6.26345249 22.88372484 29.36475988 H 6.43815827 22.71291770 28.29437564 H 5.17602761 22.89018072 29.52386058 H 6.67334971 22.02043318 29.91197430 H 19.32181341 22.37201124 25.41015952 H 18.23201500 21.63738865 24.24035968 H 17.08903276 21.80032608 26.43063624 Br 26.79050107 24.58322461 17.62345713 C 22.31601580 25.27075704 21.82447036 C 24.67876916 25.46023632 21.09578090 H 24.88230148 25.86856267 22.08487445 C 23.36592488 25.08576354 20.78143474 C 23.08568738 24.55870284 19.51321932 H 22.06754517 24.26607843 19.26501133 C 24.09992544 24.40717347 18.57079862 H 23.88535682 23.99854584 17.58528902 C 25.39951080 24.78746556 18.90722765 C 25.70171862 25.31425910 20.16386399 H 26.72174424 25.60488151 20.40728017 O 21.09936502 24.86541209 21.38480193 O 22.52931900 25.73356606 22.93132417 C 17.50206858 25.39622017 22.37770440 H 17.59616605 26.21864232 23.10970348 C 18.75171850 25.39438420 21.47934418 H 18.62483917 24.62479516 20.69887808 C 19.97649102 25.00702856 22.30654401 H 20.22952635 25.81636749 23.00916704 C 19.78704412 23.70563850 23.07678378 H 20.67200695 23.52746145 23.70511692 H 19.72989013 22.86657392 22.36575530 C 18.53647935 23.76880377 23.95949116 H 18.67320269 24.63487924 24.63635186 C 17.24332710 24.08163723 23.14901086 H 17.74356926 22.68938067 21.51463164 C 18.93457139 26.74806853 20.78852265 H 18.05541006 26.99823603 20.17908225 H 19.81211940 26.74826246 20.12968030 H 19.06774033 27.55201311 21.52790003 C 18.38494952 22.53897145 24.85632774 C 17.22364387 22.71507226 25.83506635 H 17.47686810 23.51583462 26.55301383 NAME = C18H16O2(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H16O2/c1-11(19)20-17-10-16-12-6-2-4-8-14(12)18(17)15-9-5-3-7-13(15)16/h2-9,16-18H,10H2,1H3/t16-,17-,18+/m0/s1 # SMILES : CC(=O)O[C@H]1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 # Smarts: Unknown # Reference code: NEQJOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.88747473 26.44189524 33.33495655 C 42.02596602 24.22553205 32.40113122 C 41.29230111 23.72375757 33.47760852 C 40.84649361 24.58152317 34.48888349 C 41.14856620 25.93820350 34.41800123 C 40.73145033 27.00917048 35.40186656 H 41.06647811 22.65876262 33.53162688 H 40.27020481 24.18998038 35.32879204 H 40.17097809 26.60004142 36.25166390 C 38.50825547 28.75599844 30.44791794 H 39.28623622 28.36872347 29.78132534 H 37.77592043 27.95192833 30.60805510 H 37.99421328 29.60746112 29.99314334 O 40.09491237 28.33772327 32.14322402 O 38.68030730 30.08976062 32.46267434 C 42.41475724 27.95336343 37.14125720 C 41.98318406 27.74179889 35.83544938 C 43.59445644 28.67070715 37.36849819 C 42.72494965 28.24922924 34.75590079 C 42.10803451 27.93689371 33.40889358 C 40.70786568 28.60918207 33.43348694 C 39.87172958 28.03533307 34.60157200 C 39.07767617 29.16583657 31.78191656 H 41.83898481 27.56078591 37.98090909 H 43.94066078 28.83475718 38.38892771 H 42.70383449 28.32070665 32.57189541 H 40.81482140 29.69620796 33.52835717 H 38.98126298 27.53528056 34.19965420 H 39.53318013 28.84461983 35.25882895 H 42.88804451 25.98555147 31.47969973 H 42.37002126 23.55120345 31.61694078 C 44.32999074 29.17605530 36.29534337 C 43.89376456 28.96941292 34.98211274 H 45.24836709 29.73305700 36.48015321 H 44.46715205 29.36523945 34.14239938 NAME = C35H59N3PSSi:GW5000.v0 # Number of atoms: 99 # Common name: Unknown # InChI=1S/C35H59N3PSSi/c1-41(2,3)35(34(36-35)29-19-9-4-10-20-29)39(40,37(30-21-11-5-12-22-30)31-23-13-6-14-24-31)38(32-25-15-7-16-26-32)33-27-17-8-18-28-33/h4,9-10,19-20,30-33,39H,5-8,11-18,21-28H2,1-3H3/t35-/m0/s1 # SMILES : C[Si]([C@@]1([N][C]1c1ccccc1)P(N(C1CCCCC1)C1CCCCC1)(N(C1CCCCC1)C1CCCCC1)[S])(C)C # Smarts: Unknown # Reference code: NEXHUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.51239990 37.02868469 39.43645628 H 18.27905744 35.80576495 40.44858184 C 18.59511823 35.49574424 38.33285324 H 17.73171903 34.81991194 38.24224109 H 18.61304766 36.10308134 37.41142604 H 25.61577838 34.58235407 35.75063081 S 23.34733030 37.98442771 43.04458979 P 23.15704673 36.76712270 41.49682669 C 22.41520832 35.23169938 42.16536277 Si 20.96283827 35.26198900 43.42962985 C 19.85239841 36.77771865 43.33161716 H 19.15080712 36.72268097 42.49093963 H 20.43843656 37.70074663 43.25115095 H 19.25641094 36.82823943 44.25466544 C 21.66229269 35.11627856 45.17245302 H 22.28990694 35.98589388 45.40617283 H 22.26347705 34.20591854 45.29783079 H 20.83970674 35.07837342 45.90135713 C 19.92643393 33.73164565 43.05083529 H 19.52875550 33.76187039 42.02717426 H 19.07519921 33.68355848 43.74507229 H 20.50374984 32.80394553 43.15555187 N 22.56080761 33.87447076 41.31655715 C 23.34966213 34.11077713 42.27912003 C 24.47514014 33.56438689 42.99205501 C 25.03753773 34.28963143 44.05505707 H 24.60357976 35.25092111 44.32878985 C 26.15270459 33.78753043 44.72021196 H 26.59356817 34.35149731 45.54149976 C 26.71255975 32.57041113 44.32618944 H 27.59078513 32.18377354 44.84307531 C 26.15265848 31.84475527 43.26813805 H 26.59438415 30.89595671 42.96464662 C 25.03497644 32.33430217 42.60258286 H 24.59069908 31.78412878 41.77351896 N 24.67297466 36.44166359 40.77283186 C 25.89408423 36.79205187 41.54716423 H 25.55115350 36.81880128 42.59186474 C 26.44018833 38.20798478 41.26979863 H 25.60865422 38.92351943 41.32672684 H 26.86243058 38.27088456 40.25636195 C 27.52102563 38.57086446 42.29406058 H 27.91304788 39.57806298 42.08837675 H 27.06108828 38.61507242 43.29589995 C 28.65791609 37.54322791 42.29679062 H 29.39936753 37.79108295 43.07132437 H 29.19098701 37.58751777 41.33113098 C 28.12069551 36.12453645 42.51252559 H 28.93784964 35.38943371 42.45818415 H 27.70180627 36.04612020 43.52946932 C 27.02948590 35.75863267 41.49628194 H 26.64182483 34.75484095 41.70998407 H 27.48157673 35.72136751 40.49231047 C 24.74155006 35.95236592 39.37373328 H 23.71144019 36.04880612 39.00716512 C 25.60313129 36.81743958 38.43481598 H 26.66548768 36.74089088 38.71330591 H 25.32614117 37.87485061 38.53978747 C 25.44788289 36.37091040 36.97485326 H 26.08542840 36.99197236 36.32804531 H 24.40964633 36.54925070 36.64559395 C 25.77974677 34.88692245 36.79515102 H 26.85173725 34.72561230 37.00243782 C 24.94477564 34.02316204 37.74438993 H 25.21961767 32.96256824 37.64317644 H 23.88130369 34.09297183 37.45764744 C 25.10508143 34.46201599 39.20598143 H 24.45349858 33.85776600 39.84672096 H 26.13961752 34.27779328 39.52705522 N 22.13001586 37.27764455 40.25589904 C 20.92357408 36.50732591 39.87210524 H 20.74900550 35.81874408 40.70907407 C 19.63692934 37.33676412 39.74050966 H 19.50158561 37.95831810 40.63434980 H 19.70520205 38.02229130 38.88166191 C 19.89439006 34.69209663 38.43691083 H 20.03741003 34.07029643 37.54070139 H 19.82893452 33.99383569 39.28852938 C 21.11353528 35.59934436 38.64090129 H 22.00332349 34.97514430 38.79004323 H 21.28389715 36.20652843 37.73824768 C 22.48225878 38.60444151 39.69028359 H 23.53586384 38.74922804 39.98973388 C 22.46694903 38.68660419 38.15581921 H 23.00867799 37.83770909 37.72122161 H 21.43306568 38.62545316 37.78105422 C 23.09297870 40.00737628 37.68769576 H 23.05648438 40.06881653 36.58976156 H 24.16213373 40.01411545 37.96183362 C 21.71951605 39.79816696 40.29900800 H 21.74059949 39.71118209 41.39292023 H 20.66618294 39.77925782 39.98433332 C 22.40311669 41.22372251 38.31638665 H 22.91327375 42.14916930 38.00984967 H 21.37208940 41.29473607 37.92895791 C 22.35980319 41.11520198 39.84500930 H 21.81240602 41.96734025 40.27415522 H 23.38570914 41.17322938 40.24771049 NAME = C46H34O2Si2:GW5000.v0 # Number of atoms: 84 # Common name: Unknown # InChI=1S/C46H34O2Si2/c1-49(33-19-7-3-8-20-33,34-21-9-4-10-22-34)39-29-31-17-15-28-38-41(31)43-44-42-32(18-16-27-37(42)47-45(39)43)30-40(46(44)48-38)50(2,35-23-11-5-12-24-35)36-25-13-6-14-26-36/h3-30H,1-2H3 # SMILES : C[Si](c1cc2cccc3c2c2c1oc1cccc4c1c2c(o3)c(c4)[Si](c1ccccc1)(c1ccccc1)C)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: NEZTOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.47061093 24.99163134 36.98789229 H 30.83591955 24.98064992 37.87544938 C 32.59604702 24.11911253 36.96482397 C 32.96167134 23.24187964 38.01872542 H 32.35755702 23.21083273 38.92540576 C 33.40599040 24.13422591 35.79455998 C 33.08140572 24.99449029 34.72574935 C 32.92558328 27.53016981 30.40512805 H 32.64766582 28.19888905 29.59060418 C 32.12188514 27.51548891 31.56804538 H 31.24194559 28.15088212 31.65360596 C 32.46294332 26.67369941 32.60874906 C 28.52347608 25.31004529 33.95676647 H 29.30525781 24.59712860 34.22456169 C 27.61745643 24.97797083 32.94812634 C 26.61279626 25.87726224 32.58760557 H 25.90556111 25.62102398 31.79840214 C 26.51759842 27.10724779 33.24168472 H 25.73401702 27.81367164 32.96568913 O 31.67358678 26.67649208 33.74552352 C 31.14598678 25.84923597 35.93889616 C 31.98597931 25.83159493 34.79867711 C 30.18714497 28.78936684 35.86737283 H 30.67043943 28.96010356 34.89768284 H 30.90655608 29.04483595 36.65676372 H 29.33127899 29.47130824 35.95859284 C 28.44815381 26.54373290 34.62424082 C 27.42625242 27.43327862 34.24934447 H 27.33187671 28.39874427 34.75037533 C 28.78457848 26.71670990 37.67273001 C 27.64348914 25.90301917 37.77511546 H 27.22299802 25.44950498 36.87607289 C 27.03205263 25.66850106 39.00825136 H 26.14621667 25.03498069 39.06382132 C 27.55251350 26.24548679 40.16768219 H 27.07569200 26.06450071 41.13133139 C 28.68555199 27.05792665 40.08832996 H 29.09626607 27.51263399 40.99042195 C 29.29234793 27.28905937 38.85309210 H 30.17953089 27.92408367 38.81372359 Si 29.63979636 26.99445636 36.01348914 C 35.85801322 24.11876403 32.35710384 C 35.01802069 24.13640507 33.49732289 C 36.81685504 21.17863316 32.42862717 H 36.33356057 21.00789644 33.39831716 H 36.09744392 20.92316405 31.63923628 H 37.67272102 20.49669176 32.33740716 C 38.55584619 23.42426710 33.67175918 C 39.57774758 22.53472138 34.04665553 H 39.67212329 21.56925573 33.54562468 C 38.21942152 23.25129010 30.62326999 C 39.36051086 24.06498083 30.52088454 H 39.78100199 24.51849502 31.41992711 C 39.97194737 24.29949894 29.28774864 H 40.85778334 24.93301931 29.23217868 C 39.45148650 23.72251321 28.12831781 H 39.92830801 23.90349929 27.16466861 C 38.31844801 22.91007335 28.20767004 H 37.90773393 22.45536601 27.30557805 C 37.71165207 22.67894063 29.44290790 H 36.82446911 22.04391634 29.48227641 Si 37.36420364 22.97354364 32.28251086 C 34.07841672 22.43783019 37.89087195 H 34.35633418 21.76911095 38.70539582 C 34.88211486 22.45251109 36.72795462 H 35.76205442 21.81711788 36.64239404 C 34.54105668 23.29430059 35.68725094 C 38.48052392 24.65795471 34.33923353 H 37.69874219 25.37087140 34.07143830 C 39.38654357 24.99002917 35.34787366 C 40.39120374 24.09073777 35.70839443 H 41.09843888 24.34697602 36.49759787 C 40.48640158 22.86075221 35.05431529 H 41.26998298 22.15432836 35.33031088 O 35.33041322 23.29150792 34.55047648 C 35.53338907 24.97636866 31.30810770 H 36.16808045 24.98735008 30.42055062 C 34.40795298 25.84888747 31.33117603 C 34.04232866 26.72612035 30.27727458 H 34.64644298 26.75716727 29.37059424 C 33.59800960 25.83377409 32.50144002 C 33.92259428 24.97350971 33.57025065 H 39.30647242 25.95192501 35.85522618 NAME = C38H34O4:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C38H34O4/c39-37-31(21-19-27-11-1-5-15-33(27)37)25-29-13-3-7-17-35(29)41-23-9-10-24-42-36-18-8-4-14-30(36)26-32-22-20-28-12-2-6-16-34(28)38(32)40/h1-8,11-18,25-26H,9-10,19-24H2/b31-25+,32-26+ # SMILES : O=C1/C(=C/c2ccccc2OCCCCOc2ccccc2/C=C/2\CCc3c(C2=O)cccc3)/CCc2c1cccc2 # Smarts: Unknown # Reference code: NIJDOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.68625503 32.92015231 33.07438820 C 19.23094400 31.73061211 33.54626959 C 18.16318438 31.81893455 34.48381218 C 17.04533107 33.62105296 35.89671072 C 17.60077115 33.13066195 34.76021500 C 17.28825413 33.85656630 38.38563920 C 17.66482414 30.61887541 35.02061070 C 16.96834752 32.91016162 37.22235822 C 19.24418129 29.32132642 33.74611905 C 18.19413939 29.38124478 34.66217697 C 19.76209305 30.48865021 33.18238299 H 17.64833315 33.84560819 33.93588238 H 17.15882326 33.33985145 39.34692076 H 18.35170488 34.14655898 38.32887237 H 16.80992254 30.65861504 35.69335269 H 17.65598631 32.05440877 37.23616327 H 15.95292612 32.50156844 37.37085094 H 19.66606405 28.35856400 33.45757201 H 17.77783121 28.46727108 35.08355172 C 19.76727620 36.50928506 30.67652715 C 19.56124544 35.06136524 31.08299584 H 20.15831338 37.10628557 31.51878120 H 18.81604241 36.95844217 30.34653415 H 19.81946302 39.02048638 30.20267252 O 16.41622453 35.63074976 34.75648126 C 16.43439396 35.09442118 38.34603820 C 16.06661007 35.64394352 37.10167634 C 16.50751847 35.01469072 35.82107206 C 15.24156272 36.89328711 39.45966693 C 16.01379111 35.73400793 39.51698907 C 15.29578635 36.81508715 37.05159800 C 14.88020502 37.43745785 38.22238173 H 18.78826464 35.04235954 31.86466196 H 14.91652400 37.37329925 40.38313398 H 16.29374712 35.31487593 40.48506549 H 15.03794014 37.21483746 36.07127596 H 14.27447020 38.34241179 38.17827472 O 23.98419507 33.81484787 27.91546851 C 23.96603709 34.35117968 24.32591202 C 24.33381613 33.80165540 25.57027443 C 23.89290552 34.43090808 26.85087801 C 25.15886716 32.55231176 23.21228516 C 24.38664154 33.71159274 23.15496181 C 25.10463698 32.63050994 25.62035398 C 25.52022026 32.00813925 24.44957090 H 21.61215444 34.40324026 30.80727989 H 25.48390766 32.07229985 22.28881862 H 24.10668901 34.13072599 22.18688493 H 25.36247961 32.23075832 26.60067643 H 26.12595394 31.10318461 24.49367921 C 20.63314307 32.93631500 31.99541507 C 20.83917374 34.38423475 31.58894611 H 20.24210492 32.33931453 31.15316144 H 21.58437714 32.48715774 32.32540707 H 20.58095702 30.42511397 32.46926947 O 20.71416544 36.52544794 29.59755507 C 21.16947849 37.71498813 29.12567561 C 22.23724058 37.62666557 28.18813584 C 23.35509616 35.82454705 26.77523908 C 22.79965328 36.31493783 27.91173354 C 23.11218025 35.58903679 24.28630958 C 22.73560309 38.82672472 27.65133945 C 23.43208550 36.53543953 25.44959255 C 21.15624300 40.12427390 28.92582728 C 22.20628776 40.06435546 28.00977265 C 20.63832896 38.95695011 29.48956126 H 22.75208759 35.59999076 28.73606521 H 23.24161563 36.10575233 23.32502901 H 22.04872855 35.29904686 24.34307263 H 23.59050681 38.78698497 26.97860017 H 22.74444879 37.39119402 25.43578613 H 24.44750834 36.94403047 25.30110337 H 20.73435983 41.08703640 29.21437349 H 22.62259753 40.97832916 27.58839946 H 21.24304800 34.94104638 32.44953008 NAME = C20H14O4(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H # SMILES : Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O # Smarts: Unknown # Reference code: NIMDAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.99211569 28.86472173 42.88452773 C 35.94101023 28.15761065 44.08362959 H 36.36544459 28.39917973 41.97356086 H 36.27641085 27.12154433 44.09624308 O 33.90182268 27.74947936 46.78384557 O 32.48871446 25.98929528 46.99546752 C 35.34100715 27.99361391 46.57227826 C 35.88587000 28.77896260 47.76438026 C 35.92203811 26.58919774 46.55330064 C 35.22966378 28.77733010 48.99795060 C 34.89090941 25.66947973 46.70675374 C 35.77379887 29.44169362 50.09597089 C 33.61425809 26.40147200 46.84233147 C 37.24150185 26.15789628 46.44366564 C 37.48716314 24.78304286 46.47572830 C 37.10574269 29.46126897 47.65669108 C 36.44187682 23.85843411 46.62183476 C 35.12440650 24.29562863 46.74369902 H 34.27485238 28.26570480 49.10187859 H 35.24163785 29.44011806 51.04975531 H 38.06317885 26.86547735 46.33820948 H 38.51172195 24.42110491 46.38922690 H 37.62398933 29.49277922 46.69817569 H 36.66719402 22.79270176 46.64574943 H 34.29492511 23.60001822 46.86768618 O 35.62458904 30.84465643 41.64232267 C 35.02796166 30.08281843 45.19804309 C 35.06624809 30.79767625 44.00662226 C 35.55397219 30.19025948 42.84235864 H 34.71671500 31.83203403 43.97871288 H 35.27872908 31.74443488 41.75515679 O 37.57914587 30.78239070 51.01856874 C 36.99462414 30.11238334 49.97644311 C 37.66228914 30.12030985 48.74744237 H 34.64766225 30.56404741 46.09867969 H 37.01201883 30.69787920 51.80157663 H 38.60767332 30.65378982 48.65957263 NAME = C30H48O6S6:GW5000.v0 # Number of atoms: 90 # Common name: Unknown # InChI=1S/C30H48O6S6/c1-25(2)13-37-20(32)27(5,6)15-39-22(34)29(9,10)17-41-24(36)30(11,12)18-42-23(35)28(7,8)16-40-21(33)26(3,4)14-38-19(25)31/h13-18H2,1-12H3 # SMILES : O=C1SCC(C)(C)C(=O)SCC(C)(C)C(=O)SCC(C)(C)C(=O)SCC(C(=O)SCC(C(=O)SCC1(C)C)(C)C)(C)C # Smarts: Unknown # Reference code: NIQMIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 166, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 30.50916029 59.15097127 39.67153082 O 31.12308251 59.44112363 37.10055382 O 26.60456384 57.89350266 40.19960094 C 31.41963623 58.89048270 38.14424100 C 32.57215235 57.86831981 38.23291768 C 33.72617195 58.37621777 37.33874879 C 27.25056996 58.92063233 40.15007961 C 27.81367906 59.50047200 38.83268347 C 29.17096507 60.20725014 39.04009998 C 33.04202843 57.57967191 39.66364509 C 32.01960759 56.57132984 37.59190562 C 27.92241901 58.37241963 37.79772171 C 26.80117891 60.56311076 38.33918154 H 34.50915281 57.60924215 37.26138225 H 33.34762534 58.62168088 36.34082000 H 29.08372674 61.04773441 39.73955792 H 29.53089267 60.59551277 38.07623696 H 33.40218413 58.48227171 40.17158185 H 32.23842691 57.14185714 40.26974561 H 31.70175366 56.74551092 36.55629993 H 31.15851426 56.19497169 38.15996554 H 28.61860211 57.59240401 38.13019542 H 26.94687001 57.90122188 37.63671357 H 28.28813368 58.77690003 36.84577068 H 25.80681563 60.11584493 38.21347641 H 26.71545243 61.40107315 39.04266112 H 27.12568246 60.95671581 37.36623498 S 30.15530919 58.42708381 45.06710067 S 27.56839675 59.94553695 41.59788150 O 28.35951084 60.33824265 44.63227707 C 28.62538483 59.16102115 44.47639084 C 27.64915551 58.17286718 43.80221630 C 26.71449846 58.98221287 42.87785711 C 28.37030450 57.06112141 43.02672453 C 26.77937655 57.55995873 44.92612873 H 26.13427484 59.70683667 43.45918359 H 26.03363924 58.30153028 42.34864954 H 30.83612789 61.43432549 43.39735528 H 29.01835129 57.47076784 42.24165019 H 28.98779477 56.44254747 43.69013831 H 27.62917068 56.40837441 42.54772676 H 27.39192280 56.96694734 45.61686712 H 26.26778871 58.34185607 45.50238241 H 26.01976012 56.89851933 44.48727472 S 34.55135723 59.86691683 37.96845841 S 37.13827184 58.34846093 41.43767136 O 36.34716041 57.95575498 38.40325939 C 36.08128571 59.13297493 38.55915745 C 37.05751768 60.12112536 39.23333055 C 37.99217214 59.31177770 40.15769178 C 36.33637441 61.23287764 40.00881711 C 37.92730010 60.73402369 38.10941455 H 38.57239148 58.58714915 39.57636688 H 38.67303428 59.99245956 40.68689652 H 33.87053928 56.85967183 39.63818684 H 35.68832525 60.82323791 40.79389291 H 35.71888687 61.85145174 39.34540075 H 37.07751082 61.88562356 40.48781216 H 37.31475705 61.32703350 37.41867179 H 38.43888286 59.95211919 37.53316627 H 38.68692037 61.39546159 38.54826388 S 34.19750351 59.14302419 43.36401786 O 33.58358385 58.85288053 45.93499640 O 38.10211240 60.40049372 42.83594201 C 33.28702541 59.40351288 44.89130590 C 32.13451387 60.42568112 44.80262752 C 30.98049433 59.91778745 45.69679925 C 37.45608787 59.37337692 42.88546193 C 36.89299087 58.79353411 44.20286457 C 35.53570504 58.08675365 43.99545152 C 31.66463819 60.71432481 43.37189932 C 32.68705813 61.72267374 45.44363595 C 36.78425091 59.92159012 45.23782212 C 37.90549231 57.73089952 44.69637511 H 30.19751349 60.68476356 45.77416060 H 31.35904140 59.67233045 46.69472940 H 35.62294301 57.24626850 43.29599426 H 35.17578156 57.69849129 44.95931584 H 31.30448235 59.81172298 42.86396634 H 32.46823986 61.15213704 42.76579692 H 33.00491442 61.54849640 46.47924164 H 33.54815034 62.09903263 44.87557441 H 36.08806554 60.70160189 44.90534470 H 37.75979876 60.39279065 45.39882837 H 36.41853673 59.51711140 46.18977404 H 38.89985378 58.17816920 44.82208392 H 37.99122691 56.89293056 43.99290454 H 37.58098619 57.33730149 45.66932386 H 31.90875379 62.49755766 45.43882450 NAME = C12H21NO4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(13)10(15)8-14/h4-5,9-10,14-15H,6-8H2,1-3H3/t9-,10-/m1/s1 # SMILES : OC[C@H]([C@H]1CC=CCN1C(=O)OC(C)(C)C)O # Smarts: Unknown # Reference code: NISVOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.07767542 39.59747992 38.58485473 H 47.58953612 44.22684208 40.07634827 H 46.98367709 43.23391223 41.42563864 O 51.43332227 36.54129885 39.37414409 N 49.12542834 40.05962813 38.89888570 C 50.34064387 36.45524105 38.46985466 C 49.35697202 37.61606368 38.63011153 C 50.00030125 39.00006779 38.37239871 C 50.31331929 39.26489674 36.89202499 C 49.09732673 39.69022401 36.12010524 C 47.98625179 40.13257669 36.71596538 C 47.85562323 40.28643831 38.20257211 H 49.77792921 35.51468031 38.61315055 H 50.76380673 36.43592781 37.45650174 H 48.51698506 37.45141501 37.92717300 H 50.92164586 39.05509873 38.96286179 H 50.75643077 38.36850239 36.43308023 H 51.09504057 40.03975637 36.82630638 H 49.13780322 39.62610197 35.03111260 H 47.50903272 41.29567694 38.44833036 O 48.88059409 37.53124529 39.98048709 O 50.80603686 40.88458857 40.23633966 O 48.76413546 41.93228072 40.10303830 C 49.67250999 40.97042281 39.78689532 C 49.11487553 43.01770612 41.04791686 C 50.27667503 43.84655083 40.49571297 C 47.82762010 43.84269002 41.07668173 C 49.41551583 42.43427943 42.43024303 H 51.20554125 43.26844724 40.47436027 H 49.53520641 43.25190816 43.15382246 H 48.58325099 41.80262109 42.76844075 H 50.33330639 41.83829094 42.42057738 H 51.03741132 36.70053346 40.24908485 H 48.67843830 38.44292405 40.25833145 H 50.42753689 44.73066292 41.12975840 H 50.04967707 44.19385040 39.47892634 H 47.94264129 44.69671384 41.75616938 NAME = C30H56P4:GW5000.v0 # Number of atoms: 90 # Common name: Unknown # InChI=1S/C30H56P4/c1-24(2,3)19-20(25(4,5)6)34-30(31-19,29(16,17)18)32-21(26(7,8)9)22(27(10,11)12)33(34)23(32)28(13,14)15/h20,23H,1-18H3/t20-,23-,30-,32+,33-,34-/m0/s1 # SMILES : CC(C1=P[C@@]2(P([C@@H]1C(C)(C)C)P1[C@H](P2[C]([C]1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: NITXIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.27989409 17.28683321 32.00058715 H 10.61193944 19.03925397 28.91086799 C 10.98886710 19.26829641 31.03374136 C 11.45992496 17.79573051 31.05141826 C 9.46977363 19.34068675 31.31046194 C 11.16909156 19.72578933 29.56469037 C 10.58400374 18.32657771 34.35348643 C 10.32265974 23.31228788 32.60312737 C 9.61872481 22.22180523 33.43026337 C 9.73182508 23.34271016 31.18130188 C 10.01312817 24.66158250 33.28187241 H 8.94456370 18.66069525 30.62379177 H 9.20270172 19.05668689 32.33131743 H 9.08199363 20.35009695 31.12861430 H 10.79357196 20.74070047 29.39039072 H 12.22135630 19.70838939 29.25036357 H 10.43963873 17.71169843 35.25303710 H 9.85992386 19.15006418 34.40060046 H 10.33569449 17.69778961 33.49568370 H 8.53229406 22.39172904 33.41923685 H 9.80951389 21.21976324 33.04191085 H 9.95719897 22.24361165 34.47489718 H 8.65101352 23.53916845 31.22765419 H 10.19335745 24.12833142 30.56739225 H 9.87673382 22.39052363 30.65571118 H 8.92550534 24.81213737 33.33718258 H 12.85343162 16.98738149 35.09246463 H 12.97548826 17.15739462 33.32617370 P 13.80066514 20.98175363 33.71202365 P 12.48699412 21.76418596 31.26025367 P 12.62792419 22.79789382 34.24437408 P 12.73488635 24.59670717 31.83023939 C 13.95721717 24.90275712 32.96662783 C 14.05931346 24.07350291 34.25298032 C 14.18023274 21.59334936 31.99206727 C 12.35660661 19.89920295 33.24212857 C 11.86184935 20.14027652 31.98853715 C 11.89221597 23.09486642 32.55176571 C 14.07020728 24.74059860 35.69991373 C 15.38740946 25.46660733 36.03907409 C 13.97666412 23.61331808 36.75683988 C 12.87383861 25.68722770 35.87007965 C 12.02626779 18.86595150 34.34904754 C 13.03953195 17.70047813 34.27579610 C 12.18998591 19.54328969 35.73554773 C 15.29990960 20.86565057 31.19073413 C 15.02032265 19.37459325 30.95186301 C 15.47108608 21.57664905 29.83486034 C 16.61225137 21.00271476 31.98841768 C 15.03320290 25.92492508 32.50965199 C 16.44938099 25.40063383 32.83317645 C 15.01042875 26.13457466 30.97597044 C 14.78159967 27.32618119 33.11751426 H 15.00063321 23.49423031 34.20760133 H 14.53802409 22.62663992 32.11207878 H 15.34356466 25.81392549 37.08121872 H 16.24372893 24.78109951 35.96384805 H 15.59831428 26.34072599 35.41993015 H 14.07358864 24.04594267 37.76271266 H 13.02269911 23.07423725 36.71196653 H 14.78647114 22.87977625 36.62870967 H 12.88529549 26.14733817 36.86819403 H 12.87027557 26.48961800 35.12203054 H 11.92843516 25.13713130 35.76949641 H 12.53272499 17.72625679 30.83359290 H 14.06680979 18.07484395 34.38324602 H 11.97516694 18.80703276 36.52263854 H 13.20935632 19.91670730 35.90086564 H 11.49411616 20.38397106 35.85561510 H 15.87716656 18.90693371 30.44601783 H 14.85077862 18.83501826 31.89331302 H 14.13916913 19.22550821 30.31624695 H 16.30552269 21.13617419 29.27024164 H 14.56189606 21.49967296 29.22409012 H 15.68498766 22.64618830 29.97467008 H 17.44844937 20.55327205 31.43426507 H 16.85757184 22.05938919 32.16914371 H 16.54303222 20.50406339 32.96482540 H 10.40896587 24.68921627 34.30557841 H 10.44471475 25.50988004 32.73094842 H 17.19856598 26.11668664 32.46711195 H 16.62938143 25.24607304 33.89911933 H 16.62825326 24.44606147 32.31803908 H 15.80850820 26.83929609 30.70007635 H 15.18094352 25.19361332 30.43620588 H 14.05993305 26.55533856 30.62468911 H 13.82982903 27.72482989 32.74126331 H 14.72908493 27.33501249 34.20830709 H 15.58300302 28.01598401 32.81540341 NAME = C15H24O3(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H24O3/c1-9-10(16)5-15(18)8-14(17)7-12(2,3)6-11(14)13(9,15)4/h9,11,17-18H,5-8H2,1-4H3/t9-,11-,13-,14-,15-/m0/s1 # SMILES : O=C1C[C@]2([C@]([C@H]1C)(C)[C@H]1[C@](C2)(O)CC(C1)(C)C)O # Smarts: Unknown # Reference code: NODJUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.26128439 41.79991191 39.55054231 C 47.49837363 44.55927744 39.47246470 C 47.08439484 43.52885184 38.40384571 H 46.04159709 43.71347707 38.10437207 C 47.96709241 43.41690980 37.13821877 C 47.18971268 42.75936437 35.95565277 H 46.54267485 41.97421416 36.39278287 H 47.71128766 40.56310164 37.75880113 C 47.15877430 42.12998824 39.12398297 C 47.50748450 42.46026490 40.59293979 H 44.97604831 43.74827160 40.26482944 C 46.31021064 43.64758766 35.08528997 H 45.55005458 44.16344973 35.68774884 H 45.79255891 43.04087052 34.33263184 H 46.89546262 44.40462487 34.54871925 H 47.03205309 41.74975938 41.28452572 C 47.10933764 43.93426724 40.83248984 C 45.60055192 44.08752267 41.10472924 H 45.34417029 45.14290142 41.27605807 H 45.29889021 43.52221968 41.99813823 H 47.03775871 45.54476779 39.31346298 H 47.85544584 45.51066808 36.54791287 O 48.18892001 41.63306699 34.02477772 O 50.10798516 42.89101171 38.19943750 H 50.69179243 42.17197442 38.48662651 H 48.58781938 44.70259306 39.45956723 C 48.25431286 41.97326935 35.18846045 C 49.43253993 41.70461951 36.12614293 H 50.30978621 42.23846888 35.72903227 H 49.68435448 40.63541301 36.14867915 C 49.01409032 42.29806934 37.47679369 C 48.22683246 41.31806682 38.36768140 H 48.89631935 40.76866307 39.04483022 C 48.61584319 44.73324171 36.69915960 H 49.16385847 44.62223332 35.75231463 H 49.32986884 45.09341701 37.44595875 H 48.59502876 42.37063040 40.73306582 C 47.89109463 44.55362295 41.99510254 H 48.97433693 44.45949257 41.83465384 H 47.64695531 44.06276960 42.94868792 H 47.65881094 45.62305006 42.10462701 NAME = C18H22N2O(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H22N2O/c1-13(2)16-9-7-10-17(14(3)4)18(16)19-12-15-8-5-6-11-20(15)21/h5-14H,1-4H3/b19-12+ # SMILES : CC(c1cccc(c1/N=C/c1cccc[n+]1[O-])C(C)C)C # Smarts: Unknown # Reference code: NOHSEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.56806341 43.77606178 55.90027900 C 37.37120295 45.23648517 56.14046161 C 39.55178362 44.30559434 56.66335312 H 40.61236146 44.43634815 56.86679433 C 38.96856734 43.03211067 56.65775557 H 39.55803171 42.13826170 56.85646880 C 37.62275679 42.88245069 56.39911339 H 37.09517323 41.93352242 56.37595709 C 36.50484905 47.86505191 52.40561697 H 37.22414062 47.45985891 51.67945009 H 35.69476289 48.35439311 51.84578979 C 37.87477812 49.98965966 52.57011418 H 37.17396853 50.52474273 51.91327117 H 38.66288778 49.57433020 51.92693464 C 38.73307299 45.39332654 56.40395000 H 39.10913577 46.41571842 56.39314024 C 36.47733106 46.35480718 55.86370110 H 35.42430917 46.09598541 55.68747016 N 36.93317413 47.55254665 55.82223805 C 36.06322541 48.63928134 55.61024928 C 35.15397781 49.05377004 56.61748808 C 34.38767168 50.19662576 56.36651152 H 33.68484164 50.54334140 57.12278177 C 34.49883918 50.90453266 55.17158308 H 33.87869590 51.78432232 55.00033118 C 35.40671471 50.48880750 54.20175525 H 35.49341685 51.04926960 53.27108251 C 36.21016672 49.36445650 54.40570603 C 37.18827965 48.86606822 53.35613044 H 37.96935016 48.31476386 53.90565422 H 36.06501953 47.02157971 52.95398214 H 38.33657296 50.72563566 53.24154227 C 35.09621511 48.34236105 57.96484574 H 35.17104938 47.26053473 57.78165348 C 36.31189984 48.74161061 58.82310654 H 36.29746515 49.82116118 59.03029113 H 37.25476524 48.51097889 58.30978808 H 36.30458168 48.20768958 59.78396429 C 33.78839056 48.55955178 58.73376817 H 33.77475340 47.92439943 59.62975870 H 32.91092304 48.30239054 58.12536154 H 33.67444623 49.59853511 59.07464300 NAME = C15H21IN2O3SSi:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H21IN2O3SSi/c1-23(2,3)10-9-21-12-18-11-14(16)17-15(18)22(19,20)13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3 # SMILES : Ic1nc(n(c1)COCC[Si](C)(C)C)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: NUCRAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 129, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 32.18427560 34.01496224 24.81962747 O 32.71457302 35.29210429 24.39792089 O 30.76886210 33.83552423 25.10191075 C 30.93174624 30.96831131 24.10108097 H 30.10410958 31.67071668 24.23176574 Si 34.28002526 28.20313148 27.08297834 O 31.34164160 30.59029074 25.38052922 C 32.43785791 29.64970176 25.40146899 C 32.70474379 29.23559955 26.83072155 C 34.15121477 26.58433208 26.12572025 C 35.77449724 29.18306566 26.48499964 H 32.40978124 30.06387731 21.89950228 H 33.32702191 30.13092990 24.96043039 H 32.17761446 28.78154382 24.76642016 H 32.81804897 30.14186812 27.44444421 H 31.84115184 28.68450140 27.23448676 H 34.07200243 26.76357236 25.04423350 H 33.26947390 26.00704898 26.43731571 H 35.03823601 25.95733942 26.29248989 H 36.70655338 28.64600256 26.71019071 H 35.82130228 30.16499393 26.97542852 H 35.74499654 29.35316901 25.39981225 C 34.44076863 27.85616450 28.92685138 H 33.57192645 27.30083588 29.30644380 H 34.51709853 28.79287258 29.49675674 H 35.33923430 27.26004374 29.13866672 I 35.12755803 31.65311689 20.46491045 N 33.65849857 33.02343891 22.74236530 N 32.00026722 31.62760425 23.32485173 C 33.69842608 31.91499570 21.95804200 C 32.62842146 32.83236557 23.55440687 C 32.69125815 31.03200739 22.29516240 C 33.11951943 33.45853149 26.23912589 C 32.43777983 33.02436562 27.37513184 C 33.17382105 32.64136083 28.49745455 C 35.23886631 33.10104125 27.31484354 C 34.51674482 33.50478059 26.19394175 H 31.35049475 32.98608873 27.36604281 H 36.32793506 33.12688422 27.29276022 H 35.02396181 33.85402964 25.29518771 C 34.56900091 32.67438806 28.46578829 H 32.65362057 32.30942512 29.39566791 H 35.13963182 32.36676738 29.34211011 NAME = C13H24NOP:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C13H24NOP/c1-12(2)10-6-7-13(12,3)11(8-10)14-9-16(4,5)15/h10H,6-9H2,1-5H3/b14-11+/t10-,13+/m1/s1 # SMILES : CP(=O)(C/N=C/1\C[C@@H]2C([C@@]1(C)CC2)(C)C)C # Smarts: Unknown # Reference code: NUDLED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.03617861 31.17075566 35.32902177 H 19.78126394 31.58616099 36.31305382 H 19.18244531 31.37084291 34.66956793 H 20.04684659 30.65957082 32.76122587 H 19.68345419 28.92852916 32.70722583 H 21.50689815 28.43755425 36.85184003 C 21.83552803 27.99833718 34.09290307 H 22.43771343 27.88093526 33.18157939 H 21.04330414 27.23668332 34.06073228 H 22.49094003 27.76720839 34.94155533 P 24.30367974 31.30138147 38.94293970 O 24.62259394 30.89980362 40.34707054 N 23.79389412 30.22178432 36.46080530 C 22.27576870 30.51757488 34.54479664 C 22.62846976 30.08001024 35.96100952 C 21.35581475 29.49080823 36.57203697 H 21.04412877 30.01863101 37.48447377 C 20.34832611 29.66111500 35.41999424 C 21.35499861 31.76100139 34.75588997 H 21.82766986 32.49208454 35.42520989 H 21.19411410 32.27193950 33.79677884 C 21.22762012 29.40731717 34.15595296 C 20.49331615 29.66150387 32.83438724 H 21.17620180 29.54192720 31.98203884 C 23.45855919 30.75596743 33.62906289 H 24.07256376 29.85233382 33.52070585 H 24.11209498 31.53740499 34.03825823 H 23.12732997 31.07509803 32.63125119 C 24.03208541 29.84061040 37.83427361 H 24.97236066 29.27136955 37.90047972 H 23.24030184 29.23678826 38.31377670 C 22.78642432 32.30253037 38.78867877 H 22.54938655 32.52989536 37.74208646 H 22.93193903 33.23949353 39.34053477 H 21.95452420 31.75477929 39.24762261 C 25.59614105 32.27280282 38.11083596 H 25.71806452 33.23054107 38.63144852 H 25.33768661 32.44132474 37.05810304 H 26.54000728 31.71691652 38.16762676 NAME = C41H36N4O4:GW5000.v0 # Number of atoms: 85 # Common name: Unknown # InChI=1S/C41H36N4O4/c1-39(2)25-41(29-23-33(48-37-15-7-11-19-44-37)31(21-27(29)39)46-35-13-5-9-17-42-35)26-40(3,4)28-22-32(47-36-14-6-10-18-43-36)34(24-30(28)41)49-38-16-8-12-20-45-38/h5-24H,25-26H2,1-4H3 # SMILES : CC1(C)CC2(c3c1cc(Oc1ccccn1)c(c3)Oc1ccccn1)CC(c1c2cc(Oc2ccccn2)c(c1)Oc1ccccn1)(C)C # Smarts: Unknown # Reference code: NUGCUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.07507376 43.27225921 41.70166880 H 13.87371266 42.37718757 42.30690405 H 13.51884131 43.17530222 40.75781169 H 13.67614075 44.13563191 42.24927219 H 15.61860904 42.12144726 39.67988467 H 14.10676116 46.35744195 41.83950888 C 14.56924444 48.05987803 39.84383256 H 14.79579526 48.95492942 39.24756346 H 13.48074872 48.02066069 39.99626483 H 14.86550099 47.18596216 39.24990461 H 13.79073486 49.28475164 42.22641960 N 18.99294023 40.90521120 44.40864864 C 18.64913110 41.24101205 45.64216066 C 19.14947466 40.62442041 46.79948565 H 18.81853462 40.95977975 47.78043051 C 20.08011266 39.61016380 46.63239144 H 20.50368980 39.10963774 47.50319559 C 20.47360354 39.24649332 45.33867641 H 21.20446092 38.45812815 45.16705422 C 19.89697547 39.92265108 44.26859967 H 20.16522658 39.67072431 43.23958795 H 21.85793554 51.18380082 39.03348495 C 16.26428800 45.83068998 41.71175939 C 15.92037894 44.72857288 40.66038352 H 16.80713183 44.55610322 40.03350108 C 15.58810738 43.41752076 41.43344425 C 16.33278323 43.64465133 42.74019807 C 16.66908217 42.70521697 43.71309622 H 16.40368300 41.65431806 43.61403131 C 17.40594449 43.11573058 44.82114425 C 17.77929237 44.46047222 44.96360765 C 17.41324498 45.40350761 44.01151297 H 17.74732079 46.43410455 44.13100149 C 16.69310003 44.98478405 42.89540559 C 16.09313818 42.18458359 40.66999710 H 15.86031531 41.25363459 41.20625268 H 17.18115829 42.22840433 40.52845951 O 18.46894032 44.89749855 46.09486865 N 20.36255340 43.83909176 45.26471644 C 19.78325728 44.54376831 46.22566874 C 20.43781511 44.98098506 47.38842235 H 19.89820507 45.55931159 48.13590740 C 21.77684337 44.64475481 47.52884850 H 22.32734194 44.96352247 48.41417811 C 22.40860635 43.89400292 46.52949440 H 23.45632448 43.60956716 46.60925361 C 21.65446828 43.51654882 45.42343033 H 22.09657966 42.92923564 44.61544613 O 17.74641715 42.25232299 45.85594876 C 15.08947163 46.80857159 42.02984539 H 15.12685464 47.06196035 43.09919028 C 15.31043049 48.10698579 41.19705264 C 16.81408459 48.06523653 40.97250733 C 17.65646836 49.09274892 40.55206706 H 17.28819588 50.09180603 40.31922066 C 19.02432367 48.85168640 40.45680641 C 19.54709996 47.58502791 40.76293096 C 18.70031849 46.54898216 41.13953370 H 19.12119748 45.57579275 41.38882173 C 17.33560023 46.79992578 41.24939431 C 14.86114245 49.34789021 41.98212666 H 15.01127518 50.26955516 41.40191777 H 15.42244896 49.44401510 42.92104840 O 20.91626512 47.39467594 40.61354942 N 21.10123341 46.98060552 42.90538926 C 21.68298253 47.14879377 41.72844834 C 23.06895642 47.11040378 41.51596349 H 23.47242561 47.26450488 40.51711575 C 23.87697048 46.88915497 42.62186257 H 24.96054588 46.85654414 42.50663685 C 23.28748451 46.71599086 43.87969325 H 23.88571198 46.53686104 44.77127828 C 21.90005103 46.77068170 43.96283493 H 21.39442456 46.63964691 44.92158392 O 19.84321999 49.85973047 39.95584086 N 20.78012470 50.14164344 42.06131432 C 20.84596075 50.34564745 40.75412462 C 21.87315489 51.05459894 40.11390868 C 22.89390094 51.55318362 40.91081952 H 23.71815447 52.10475353 40.45831268 C 22.86039454 51.33005548 42.29265447 H 23.65007520 51.69633803 42.94627546 C 21.78295840 50.62061500 42.81294694 H 21.70931861 50.41638055 43.88367693 NAME = C6H11NS2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H11NS2/c1-5(2)7-3-4-9-6(7)8/h5H,3-4H2,1-2H3 # SMILES : CC(N1CCSC1=S)C # Smarts: Unknown # Reference code: ZIKWIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 25.11683100 35.50474374 27.42806999 S 24.17429033 37.41307968 29.52189818 C 25.08796836 35.98942676 29.01126694 C 26.45028407 34.14948532 29.94623307 H 26.56506779 34.03878879 28.85712783 N 25.69902830 35.40705765 30.08092093 C 25.27369485 35.89674914 31.39207165 C 24.88782134 37.35929781 31.20420646 C 25.64353091 32.95620002 30.46778093 H 24.41007913 35.31104951 31.75527410 H 26.08978620 35.78770300 32.11864757 H 25.76144477 38.02290442 31.24715186 H 24.14442938 37.68803323 31.93765391 H 24.66231723 32.90956604 29.97853734 H 25.49299920 33.00198044 31.55617705 C 27.83574184 34.26254805 30.58398574 H 28.42277994 33.36390029 30.35383985 H 27.78740564 34.34706829 31.67962241 H 28.37670018 35.13261889 30.19118748 NAME = C13H24N2O2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C13H24N2O2/c1-8(16)15-10(13(5,6)7)9(12(2,3)4)14-11(15)17/h9-10H,1-7H3,(H,14,17)/t9-,10-/m0/s1 # SMILES : O=C1N[C@@H]([C@H](N1C(=O)C)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: NUTDUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.09917816 28.90819561 33.94065815 H 18.44618614 29.35189219 32.83066981 H 18.77809634 28.33437098 34.21806128 O 17.47577222 30.90086381 35.38788285 C 18.37395582 30.39759760 34.72331578 C 18.46818920 33.65896820 34.21161253 H 17.67070441 33.55473657 34.95745248 H 18.38390919 34.65167451 33.74783823 H 18.29034828 32.91209302 33.42720226 O 20.99103642 29.40149713 33.55424825 C 20.48460180 29.99185907 37.76935098 H 23.19147784 29.97731811 37.31804642 H 20.57920895 29.58159065 38.78418367 H 20.75583211 29.19219193 37.06635834 H 19.42593910 30.23988129 37.61445833 N 21.83666955 30.86001297 35.14272174 N 19.65335842 30.97002914 34.73308209 C 20.85775615 30.29435609 34.37398090 C 21.35830203 31.78780883 36.15498343 C 19.94846679 32.12893390 35.59573293 C 21.39799308 31.21887397 37.60990773 C 22.84960442 30.82076232 37.93446214 C 20.96219073 32.32734866 38.58251115 C 19.86330790 33.49882676 34.84197452 C 20.05900460 34.62532787 35.87276474 C 20.92028720 33.61794796 33.72978922 H 22.77866070 30.49619641 35.09241750 H 21.98820058 32.69046500 36.14854313 H 19.19174471 32.14557237 36.38950289 H 23.54205380 31.66237362 37.78277787 H 22.93611464 30.50603410 38.98332825 H 21.60459289 33.21534524 38.49471045 H 21.02812720 31.97035541 39.61924792 H 19.92500122 32.64429295 38.41114442 H 19.30812596 34.56835765 36.67335060 H 19.95081099 35.60317891 35.38433646 H 21.05282318 34.60378470 36.34034182 H 20.80453049 32.82717271 32.97646083 H 20.80852384 34.58180026 33.21428112 H 21.94777504 33.57096922 34.11550437 NAME = C14H15ClN2O2S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H15ClN2O2S/c1-3-19-13(18)11-8(2)16-14(20)17-12(11)9-6-4-5-7-10(9)15/h4-7,12H,3H2,1-2H3,(H2,16,17,20)/t12-/m1/s1 # SMILES : CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1Cl # Smarts: Unknown # Reference code: NUVGER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.39458819 26.19025485 21.54661909 H 49.56555481 22.14808517 22.32525163 H 47.99656155 21.31923817 22.58460064 Cl 46.85619690 28.54981516 20.29125136 O 50.04304023 26.28194312 21.98396607 O 50.60109364 24.24213747 22.82341857 N 46.07420287 25.45584163 21.71842596 N 46.50260934 23.21676036 21.98346605 H 46.10797333 22.29142324 22.11372806 C 47.83911745 23.43369752 22.25718656 C 47.49036845 25.75850092 21.44433711 H 47.70754349 26.70845550 21.94595391 C 45.55832438 24.20997427 21.78191845 C 48.36138589 24.67976045 22.04865523 C 49.76298082 24.99190110 22.34173136 C 47.71913130 25.97198027 19.94716198 C 47.45453531 27.20702242 19.33838543 C 48.17535989 24.93584795 19.12477963 H 48.39831468 23.97124095 19.58090865 C 48.36293708 25.11791739 17.75654602 H 48.71819107 24.29133823 17.14228148 C 47.64417162 27.41251697 17.97260717 H 47.43163378 28.38902522 17.54127522 C 51.40947408 26.71358074 22.18093959 H 52.08069079 26.00324496 21.67794226 C 48.10040971 26.36076514 17.17990368 H 48.24823315 26.51816873 16.11197339 C 51.52510628 28.11226133 21.61333014 H 51.28586025 28.12318231 20.54215843 H 52.55111835 28.48219290 21.74052683 H 50.84521375 28.80566683 22.12488565 C 48.57253428 22.23427036 22.77530419 H 48.73222438 22.32141958 23.85891152 H 51.64075141 26.68049705 23.25565374 NAME = C24H53BFN5Si:GW5000.v0 # Number of atoms: 85 # Common name: Unknown # InChI=1S/C24H53BFN5Si/c1-17(2)28(18(3)4)25(26)31-27-23(24(13,14)15)16-32(31,29(19(5)6)20(7)8)30(21(9)10)22(11)12/h17-22H,16H2,1-15H3 # SMILES : CC(N(B(N1N=C(C[Si]1(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C(C)(C)C)F)C(C)C)C # Smarts: Unknown # Reference code: NUWGOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.61583278 9.22595458 32.43348253 H 5.47684440 10.47670691 32.96164788 C 6.09823725 11.08909191 30.31867102 H 6.41699751 11.80228761 29.54700138 H 5.05171382 11.30725480 30.57271318 H 6.12311123 10.07968778 29.88319545 H 8.41222180 13.96711018 27.87075755 B 9.34685213 12.10812869 31.50546069 F 10.59171584 11.99006504 30.93602931 N 8.41347323 11.07143725 31.26325794 C 8.82377163 9.77149555 30.68020051 H 7.92066548 9.14388842 30.69695020 C 9.86701692 9.05606771 31.54771573 H 10.81735336 9.60476669 31.56792249 H 10.06843623 8.04924944 31.15530167 H 9.50455877 8.95649731 32.57907529 C 9.25978808 9.87843779 29.21162543 H 8.48895115 10.37678384 28.61032532 H 9.42424880 8.87629707 28.79035233 H 10.19109882 10.44814846 29.11031207 C 6.97690960 11.21835563 31.57010664 H 6.86445167 12.23957485 31.94892962 H 7.13794964 10.47229772 33.59659411 C 13.28384136 12.84035229 32.20972080 H 13.90844421 12.36328363 31.44173222 H 12.45580982 12.16304793 32.44097551 H 8.86139832 13.07719263 29.33073691 Si 10.09761922 14.85875089 32.12794157 N 8.16404177 13.40174114 33.21834640 N 9.16874633 13.33316570 32.24797737 N 11.76319354 14.80987193 32.60785733 N 9.98136092 15.51565619 30.52367831 C 8.03383339 14.54792204 33.80113363 C 6.96552613 14.70249115 34.87814715 C 7.64523331 14.96245021 36.24123618 H 8.28450983 14.11613951 36.52698170 H 6.88679190 15.09598535 37.02579302 H 8.26548022 15.86921676 36.22425551 C 6.10263316 13.43578269 34.98424047 H 5.58283344 13.22489065 34.04082112 H 5.34750426 13.56647560 35.77235576 H 6.71037660 12.55591448 35.22554746 C 6.06150347 15.90264583 34.52137196 H 6.62261380 16.84663323 34.50494159 H 5.25717671 16.00629758 35.26315554 H 5.59797644 15.76513600 33.53429541 C 8.94350676 15.68004292 33.39276384 H 9.40872789 16.16230775 34.25958372 H 8.37414913 16.47054848 32.88048463 C 12.26698678 15.11153732 33.96548859 H 13.32266340 14.80271374 33.95889823 C 11.60221951 14.27837802 35.07236368 H 10.54666188 14.53604244 35.21971093 H 12.11510967 14.43477334 36.03235362 H 11.65081802 13.21039983 34.82665524 C 12.27980492 16.61647277 34.27272809 H 12.84486560 17.15700160 33.50247820 H 12.75371502 16.81176220 35.24566644 H 11.26957444 17.04448025 34.30404573 C 12.75981934 14.19299566 31.69929240 H 12.22085880 13.99875202 30.76025347 H 13.90652998 12.95486651 33.10892982 C 13.93312625 15.13335771 31.37757309 H 13.58580560 16.10045774 30.99612539 H 14.58381874 14.68160276 30.61589447 H 14.55695930 15.32422216 32.26296511 C 10.78641507 16.72446157 30.23868158 H 11.53211244 16.77074653 31.04580728 C 11.55659556 16.61974016 28.91471934 H 12.14773874 15.69628426 28.88099666 H 12.24129862 17.47156974 28.79801300 H 10.88366081 16.62164960 28.04516552 C 9.97505365 18.02994613 30.31761828 H 9.19220836 18.07975829 29.54728863 H 10.63079293 18.90001279 30.17237984 H 9.49159752 18.13045254 31.29829765 C 8.89016099 15.26167217 29.55275026 H 8.95236365 16.08781021 28.82842935 C 9.08503250 13.97419418 28.74107138 H 10.11758139 13.89167976 28.38156183 C 7.47732666 15.33767376 30.15261527 H 7.29155148 14.53069662 30.87211010 H 6.72449883 15.24748047 29.35638098 H 7.31515653 16.29736212 30.66081782 NAME = C19H24O5(3):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16+,18-,19-/m0/s1 # SMILES : O=C(C(C)C)O[C@@H]1c2c(C)coc2C(=O)[C@@]23[C@@]1(C)[C@@H](C)CC[C@H]3O2 # Smarts: Unknown # Reference code: NUZWEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.14870683 59.96470768 45.09757373 C 52.77174809 59.26854896 46.66030483 C 52.86768782 58.88992780 48.15246200 H 51.88702255 58.57998213 48.52941821 H 53.20612912 59.73927199 48.75935445 H 53.57860915 58.06916597 48.30493440 C 52.51694165 58.00726065 45.76109665 H 53.49813727 57.51473778 45.66559802 C 56.01976615 58.56466882 45.63730729 C 52.09202742 58.41622339 44.34037064 H 52.88915199 59.01621561 43.87668326 H 52.00550529 57.51386492 43.71807057 C 50.77962951 59.20908522 44.29312791 H 50.67788154 59.70131043 43.31565431 H 49.90910896 58.54230972 44.39253517 C 51.57024674 56.95102404 46.35504786 H 51.97060222 56.51977033 47.28044819 H 51.45315418 56.12578848 45.63861656 H 50.57596835 57.35412953 46.57660300 C 57.13371480 57.69651950 46.21372078 C 57.35684729 56.47602538 45.30892359 H 57.48529805 56.77640586 44.26336072 H 56.49973608 55.78991201 45.36393182 C 56.94665083 57.30708364 47.68284597 H 56.05104171 56.68516939 47.81774443 H 56.84481706 58.18288196 48.33361683 O 50.31985968 59.81914020 46.69276281 O 55.21291653 59.06322469 46.61351011 O 55.88360168 58.80942951 44.45491145 C 51.64794715 60.31707142 46.50691935 C 54.31933430 61.28634220 46.75281964 C 51.85865829 61.70840721 47.10902986 C 53.26029272 62.06981098 47.15148337 C 55.50289366 62.07286249 46.92714128 C 56.92441464 61.71071374 46.63691692 H 57.58549434 62.57198491 46.79115693 H 57.04639541 61.37327401 45.59838809 H 57.27147248 60.89766094 47.28939948 C 50.67973287 60.26011499 45.37353801 H 50.19722924 61.20661966 45.10595337 C 55.05061765 63.27028362 47.42664154 H 55.56953219 64.17664668 47.71868995 O 50.93024048 62.42530404 47.45708825 O 53.69907812 63.29505758 47.56765715 H 58.02998759 58.33944985 46.13514678 H 58.25013910 55.92508710 45.62957794 H 57.81215062 56.72445751 48.02527738 NAME = C8H11NO2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H11NO2/c10-7-5-2-1-3-6(4-5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+ # SMILES : O=C1NC(=O)[C@@H]2C[C@H]1CCC2 # Smarts: Unknown # Reference code: BOQQUT05 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.23668657 19.39942669 19.00874432 O 16.19556945 19.04786702 20.17622855 C 16.36548188 18.44239298 17.83251750 C 15.71383528 19.04285457 16.58125925 C 18.64123233 19.35427046 17.07350280 C 17.85736171 18.12691568 17.55962941 H 15.85909410 17.52067936 18.14738788 H 15.80727225 18.34317982 15.73729279 H 17.95837971 19.48866274 15.01690590 H 19.64149800 19.04547308 16.73839955 H 17.88822649 17.33742624 16.79144428 H 18.31739332 17.70839381 18.46518417 N 16.18680317 20.75700873 18.67635663 C 16.42740194 20.35904406 16.25054004 C 16.29851643 21.33755500 17.40890624 O 16.30680480 22.55111307 17.28436338 C 17.92111955 20.09392596 15.93703359 H 16.11502375 21.40607414 19.45989718 H 15.96726112 20.86123412 15.38961434 H 18.42529600 21.04409056 15.71385234 H 18.80991966 20.04362723 17.91586581 NAME = C19H12N2O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C19H12N2O3/c22-17-10-9-12-5-1-2-6-13(12)16(17)11-20-21-18(23)14-7-3-4-8-15(14)19(21)24/h1-11,22H/b20-11+ # SMILES : Oc1ccc2c(c1/C=N/N1C(=O)c3c(C1=O)cccc3)cccc2 # Smarts: Unknown # Reference code: OBUBAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.62758813 26.14299258 24.98172666 C 24.74675306 27.47702677 25.39392628 H 24.12394129 24.11868301 25.52026464 H 24.86589444 25.87457515 23.95294182 H 25.07347232 28.26054031 24.71145282 O 23.37134257 26.84523467 29.95680134 O 24.76296636 30.17118703 27.03736375 N 23.97294236 29.79688417 29.65270827 N 24.03750284 28.76694777 28.76672679 C 23.53856698 30.71347714 31.80174004 C 22.31908553 30.21821378 35.88425856 C 22.36313206 29.10764444 35.01860759 C 22.75384011 29.24978635 33.70032284 C 23.12326797 30.51274739 33.17184353 C 23.59571394 29.60367537 30.89006031 C 23.74990423 27.38573321 28.93210679 C 24.46028654 29.06744746 27.43157382 C 24.43206880 27.76899067 26.71308272 C 24.01189627 26.77462705 27.60091859 C 23.89099589 25.45136668 27.20184530 H 22.00942006 30.09293779 36.92123261 H 22.08622082 28.12082797 35.38977325 H 22.77163982 28.36178027 33.07116010 H 23.32506095 28.60648524 31.23278136 H 23.56267683 24.68426602 27.90202805 O 24.28195939 32.28892639 30.12280598 C 23.88781304 32.01679383 31.37156036 C 23.83195711 33.11133524 32.27035885 C 23.43878924 32.92278359 33.56850212 C 22.67195451 31.46163888 35.40344326 C 23.07603355 31.63773291 34.05842835 H 24.27315012 31.42243979 29.60310319 H 24.11073391 34.09302262 31.89008141 H 23.39860232 33.77093614 34.25382386 H 22.64540421 32.33586196 36.05587634 NAME = C32H32N2O4:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C32H32N2O4/c1-5-25-21(3)29(31(35)37-19-23-13-9-7-10-14-23)33-27(25)17-18-28-26(6-2)22(4)30(34-28)32(36)38-20-24-15-11-8-12-16-24/h7-16,33-34H,5-6,19-20H2,1-4H3 # SMILES : CCc1c(C#Cc2[nH]c(c(c2CC)C)C(=O)OCc2ccccc2)[nH]c(c1C)C(=O)OCc1ccccc1 # Smarts: Unknown # Reference code: OCIQAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 4.94264192 23.39833239 12.17485733 H 7.00740659 22.97014563 10.85215641 H 5.05234972 24.77827149 14.23689554 C 8.54510830 21.50392712 20.65012395 C 8.42043417 21.50390892 25.04008031 H 9.13712907 20.90303231 19.94345315 H 7.82846773 20.90298029 25.74676810 H 9.15626433 21.59525898 21.56018822 H 7.80924805 21.59520354 24.13003281 C 7.24027045 20.76486991 20.98635971 C 9.72530670 20.76492813 24.70381124 H 6.62395685 20.62271940 20.08827464 H 10.34165624 20.62282050 25.60187856 H 7.44440366 19.77611754 21.42000594 H 9.52122069 19.77616042 24.27017760 H 8.30436722 21.28292328 17.86852981 H 8.66153866 21.28287462 27.82162774 C 7.05442266 23.57375249 11.75852035 C 8.27204126 24.11376010 12.17742429 H 9.17795016 23.93278097 11.59890574 O 7.51462575 25.02468896 16.44287578 O 7.49319511 26.80552439 17.87430683 N 7.99804741 25.09309854 20.00291792 N 8.96724644 25.09312105 25.68727766 H 7.90101431 26.07281373 20.24518755 H 9.06418423 26.07284577 25.44500874 C 8.40686830 24.18074431 22.23778158 C 8.55831664 24.18076110 23.45243741 C 8.25508771 24.05241754 20.85485654 C 8.71021498 24.05242897 24.83534931 C 8.31511436 22.87085170 20.08266413 C 8.65036303 22.87084795 25.60753179 C 8.07725500 23.23341784 18.73656914 C 7.88803492 24.62778372 18.71594786 C 7.61725812 25.60278685 17.67147804 H 6.64434953 21.33828722 21.70920331 H 10.32117207 21.33837696 23.98094682 C 8.03457790 22.30193289 17.56668679 H 8.71992664 22.61913831 16.77033627 H 7.03224264 22.26666375 17.11763704 C 7.24355529 25.94450061 15.34822267 H 6.29968670 26.46829441 15.55301077 H 8.04475176 26.69541540 15.31144942 C 7.17419415 25.13443966 14.08742757 C 5.95773010 24.59029239 13.65761496 C 8.32951927 24.88962901 13.33504656 H 9.28112632 25.31212736 13.66151834 O 9.45106736 25.02468883 29.24726454 O 9.47221123 26.80555236 27.81586374 C 8.88832890 23.23341552 26.95360751 C 9.07743338 24.62779689 26.97422925 C 9.34825797 25.60280278 28.01868459 C 8.93120388 22.30191684 28.12347191 H 8.24585527 22.61901240 28.91986732 H 9.93356931 22.26678194 28.57246454 C 9.72221882 25.94449118 30.34190451 H 10.66611777 26.46822267 30.13709096 H 8.92107247 26.69545794 30.37869112 C 9.79155625 25.13442999 31.60270149 C 11.00799783 24.59022048 32.03250239 C 9.91124433 23.57373070 33.93159037 C 8.69365172 24.11380175 33.51269970 H 7.78773789 23.93286394 34.09122441 C 8.63621892 24.88968641 32.35508929 H 7.68464262 25.31224731 32.02860866 H 11.91338671 24.77816356 31.45322354 C 11.06946313 23.81392706 33.18968636 H 12.02300586 23.39824126 33.51534462 H 9.95824062 22.97012089 34.83795375 NAME = C29H31ClN4O10:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C29H31ClN4O10/c1-13-22(19(35)9-20(36)24(13)30)26(38)44-21-11-28(4)23-14(10-27(2,3)25(23)37)7-15(29(21,28)39)12-31-32-17-6-5-16(33(40)41)8-18(17)34(42)43/h5-9,12,14,21,23,25,32,35-37,39H,10-11H2,1-4H3/b31-12+/t14-,21-,23-,25-,28-,29+/m1/s1 # SMILES : O[C@@H]1[C@H]2[C@@H](CC1(C)C)C=C([C@]1([C@]2(C)C[C@H]1OC(=O)c1c(O)cc(c(c1C)Cl)O)O)/C=N/Nc1ccc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: ODESAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 132, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.55031360 30.21107215 31.15487383 O 31.59567320 27.17313158 28.08701392 O 33.09425676 25.55086373 26.03702469 N 29.23947274 28.44144896 27.04965272 N 27.91127794 28.65102772 26.90163377 C 29.94831496 28.49359915 25.96332900 C 31.38644615 28.37638074 25.98665039 C 32.04744505 28.37456759 24.80554562 C 32.08910050 28.27116290 27.32757302 C 33.65271994 28.29436285 27.20443434 C 34.34979924 27.67704618 28.42498670 C 34.24441039 27.74694609 25.90518301 C 34.33698713 26.20859469 25.78311605 C 34.68927343 25.99223465 24.28831558 C 33.77333710 27.02657048 23.58053226 C 33.51034095 28.17577871 24.61097109 C 34.40803352 24.56088063 23.81977007 C 36.17372738 26.31764690 24.03818739 C 27.09701259 28.82968640 27.97398608 C 25.45494142 29.30833948 30.19708274 C 26.77027451 28.85749412 30.38757278 C 27.57513361 28.63398589 29.29442242 H 29.46985485 28.64320721 24.98235588 H 31.45539524 28.48919054 23.89136569 H 33.93415938 29.11678385 24.22180129 H 35.27808944 28.12446446 25.85951819 H 35.12817319 25.79425856 26.43439389 H 34.22666407 27.40388050 22.65438174 H 32.82282594 26.54982309 23.30637549 H 28.61032736 28.33370227 29.42664794 H 32.68470956 25.89672318 26.85251533 H 35.43421119 27.83495603 28.33920505 H 34.01981087 28.12910910 29.36754238 H 34.17100058 26.59842961 28.50706293 H 34.58921737 24.47144762 22.73899051 H 35.06698370 23.84225518 24.32788517 H 33.37185663 24.27252430 24.02614582 H 36.42791470 27.36492798 24.25017596 H 36.82583419 25.68319714 24.65528910 H 36.42676374 26.12903113 22.98570939 H 30.62017759 27.24310634 28.06377283 O 25.04466528 29.29784237 32.47093879 N 24.62024638 29.62484353 31.35908851 H 27.14645797 28.72604773 31.39888376 Cl 26.84783972 32.83340706 25.39302902 O 31.20539767 30.63442684 27.79394670 O 30.74728143 30.71140286 30.00549072 O 28.57585317 31.59825048 30.85995859 O 25.27179057 32.95157020 27.76540600 O 25.83103907 29.29253868 25.48997820 N 25.13250854 29.48673200 26.51304205 C 32.21957506 29.65390975 28.04567480 C 33.57372186 29.85259002 27.35850643 C 30.42838169 31.00491701 28.84041935 C 29.17926678 31.69090093 28.50432090 C 28.26348976 31.87971012 29.58965634 C 26.96569983 32.33380209 29.34971704 C 26.54301558 32.58629276 28.05464874 C 27.45405427 32.46176938 26.97959063 C 28.77591546 32.06037947 27.18304757 C 29.72759510 32.08373170 26.01730451 C 25.73835698 29.24812756 27.81676628 C 24.93839939 29.49478486 28.92846835 H 32.30907565 29.50202705 29.12491436 H 33.46217567 30.36484031 26.39503708 H 26.28691480 32.44024158 30.19591057 H 23.91916452 29.84195388 28.78559676 H 34.36673313 30.33538535 27.94103272 H 27.47943344 28.85945098 25.98689042 H 29.35274587 32.76053312 25.24400055 H 30.72550170 32.40608549 26.32569257 H 29.84465258 31.09137828 25.56104214 H 29.51371779 31.22428355 30.82568900 H 24.75370431 32.96793921 28.58783885 NAME = C36H46N4:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20- # SMILES : CCC1=C(CC)/C/2=C/c3[nH]c(c(c3CC)CC)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CC)c4CC)C(=C3CC)CC # Smarts: Unknown # Reference code: OETPOR10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.21675201 17.43217914 11.92492035 C 11.83385990 15.62394934 13.64668088 C 11.08326661 14.65518775 12.78637938 C 12.00094774 13.76613635 11.92895091 C 12.53429114 19.17104657 10.09408424 C 11.73393499 18.51951914 9.00893827 C 10.22714220 18.81299758 9.10722670 C 12.70395753 18.63721420 11.42313517 H 10.38568009 15.19805604 12.12887541 H 11.41544978 13.07683307 11.30475206 H 12.63517739 14.37142382 11.26749176 H 9.67383773 18.31115392 8.30171408 H 10.03216976 19.89098123 9.03388476 H 10.45351241 14.01448314 13.42232507 H 9.81955575 18.47015558 10.06744305 H 13.73672159 19.42189866 13.10351642 H 12.10605242 18.85664153 8.03023940 H 11.89544606 17.43077631 9.03112826 H 11.64151276 16.82847459 11.22385064 H 12.66821362 13.16823447 12.56369531 N 13.45471672 19.54006551 12.12987481 C 12.19708408 15.48523360 14.96003741 C 11.93941194 14.32835583 15.87515333 C 13.12432761 13.35099352 15.96940394 C 12.95701214 16.69412146 15.29391102 H 12.89985662 12.52012897 16.65262280 H 13.36032763 12.92823228 14.98391486 H 11.04909436 13.78133763 15.52936736 H 11.68964194 14.69461259 16.88368289 N 13.05558532 17.53641159 14.22532499 C 13.78331959 20.61337382 11.34372493 C 13.19846891 20.38578630 10.04516090 C 13.27510680 21.34326547 8.89614335 C 12.23533855 22.47428366 8.97710579 C 14.53892234 21.70999906 11.75278479 H 14.01599427 24.78850821 11.97889833 H 11.21492404 22.06914915 8.98315321 H 12.32647594 23.15586034 8.12039952 H 12.36038233 23.06239219 9.89601680 H 13.13791063 20.79191533 7.95431398 H 14.28446528 21.77959130 8.84274783 H 14.71535984 22.46836430 10.99088306 C 14.26182615 18.03177037 16.96799220 C 14.84667682 18.25935789 18.26655623 C 14.77003894 17.30187872 19.41557378 C 15.80980718 16.17086053 19.33461134 C 13.50622340 16.93514513 16.55893235 H 14.02915147 13.85663598 16.33281880 H 16.83022170 16.57599504 19.32856392 H 15.71866980 15.48928385 20.19131761 H 15.68476341 15.58275199 18.41570033 H 14.90723511 17.85322885 20.35740315 H 13.76068045 16.86555289 19.46896931 H 13.32978589 16.17677989 17.32083408 C 15.84806165 23.15991059 13.35167973 C 16.10573380 24.31678836 12.43656380 C 14.92081812 25.29415066 12.34231320 C 15.08813360 21.95102273 13.01780612 H 15.14528912 26.12501522 11.65909433 H 14.68481811 25.71691190 13.32780227 H 16.99605137 24.86380656 12.78234977 H 16.35550380 23.95053160 11.42803425 N 14.98956041 21.10873259 14.08639215 C 15.66366266 21.73088150 15.09639061 C 15.82839372 21.21296505 16.38679679 C 16.21128584 23.02119484 14.66503625 C 16.96187912 23.98995644 15.52533776 C 16.04419799 24.87900784 16.38276622 C 15.51085459 19.47409761 18.21763290 C 16.31121075 20.12562505 19.30277886 C 17.81800354 19.83214660 19.20449043 C 15.34118821 20.00792999 16.88858197 H 17.65946564 23.44708814 16.18284173 H 16.62969595 25.56831112 17.00696508 H 15.40996834 24.27372037 17.04422537 H 18.37130800 20.33399027 20.01000306 H 18.01297598 18.75416296 19.27783237 H 17.59163332 24.63066104 14.88939206 H 18.22558999 20.17498861 18.24427409 H 14.30842414 19.22324553 15.20820071 H 15.93909332 19.78850266 20.28147774 H 16.14969967 21.21436788 19.28058887 H 16.40363297 21.81666959 17.08786649 H 15.37693211 25.47690971 15.74802183 N 14.59042902 19.10507867 16.18184232 NAME = C13H23NO3(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C13H23NO3/c1-6-8-12(17-11(5)16)13(9(3)7-2)14-10(4)15/h7,9,12-13H,2,6,8H2,1,3-5H3,(H,14,15)/t9-,12+,13-/m0/s1 # SMILES : CCC[C@H]([C@H]([C@H](C=C)C)NC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: OJECUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 73.54816286 72.75945610 74.85339794 H 71.93185611 73.94745107 74.24957373 H 72.91488280 71.92817174 75.16405500 H 70.53649172 74.36212079 70.50287953 H 72.25925360 74.00860751 71.84554037 H 71.07588467 75.17981644 69.00970642 C 74.02086641 75.09366198 72.33996708 C 73.79734609 75.08566639 73.88143990 C 73.10638462 76.38022859 74.32985911 C 72.25760564 75.72465882 70.70694480 C 70.93723474 75.29738001 70.09188966 N 72.77719581 74.85242386 71.62877952 O 72.81554053 76.77180419 70.39075454 H 74.33296601 76.10415273 72.03661961 H 73.70921557 77.25935442 74.06695313 H 72.94774323 76.38298288 75.41610672 H 72.12545804 76.49338761 73.84609416 H 70.20332209 76.09842114 70.24152983 C 76.41882764 73.09236626 69.92406446 C 76.52504961 72.99390422 68.40179394 H 74.35760978 73.73524006 69.93315075 H 77.32793127 72.30845973 68.09928878 H 76.73744574 73.97443785 67.95191779 H 75.58890210 72.62507521 67.95797122 C 75.12728579 74.11556079 71.88787544 C 75.31431038 74.05201431 70.37505123 C 77.10759771 73.77594826 73.24048977 C 78.37461273 74.45851849 73.68791957 O 76.36353812 74.62198540 72.47804443 O 76.79703625 72.63284304 73.50824653 H 74.95003811 73.10950875 72.29674517 H 76.23356459 72.09459062 70.35257210 H 77.38516054 73.42297372 70.33497388 H 74.62506254 72.63058145 74.97307162 H 79.08855341 74.47033534 72.85234082 H 78.81565652 73.90425251 74.52063676 H 75.50714561 75.06729265 69.99289891 H 74.79679940 75.04840402 74.33866495 H 78.18439580 75.49970626 73.97191811 NAME = C44H34N4O4:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C44H34N4O4/c1-49-27-51-43-35(31-17-21-47-39(25-31)37-15-7-9-19-45-37)23-29-11-3-5-13-33(29)41(43)42-34-14-6-4-12-30(34)24-36(44(42)52-28-50-2)32-18-22-48-40(26-32)38-16-8-10-20-46-38/h3-26H,27-28H2,1-2H3 # SMILES : COCOc1c(cc2c(c1c1c(OCOC)c(cc3c1cccc3)c1ccnc(c1)c1ccccn1)cccc2)c1ccnc(c1)c1ccccn1 # Smarts: Unknown # Reference code: OKAGOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.47426090 47.43322616 55.41408583 C 42.40611502 48.36551169 53.72435878 H 43.23877173 47.66255423 53.70715006 C 35.77969698 47.40644784 57.28821068 H 35.77431585 46.35332070 56.98930833 H 34.86014458 47.63588981 57.85318612 H 36.65583853 47.59302335 57.92500307 C 39.30428447 47.93112534 56.70269597 C 38.44299832 46.30179362 55.02297153 H 38.38589865 47.09628074 54.28140622 C 38.05218020 45.02060568 54.69779575 H 37.69495741 44.80390687 53.69117743 C 38.10066258 43.98639162 55.66051111 H 37.78763407 42.97815810 55.38987714 C 38.53592331 44.25716036 56.93927759 H 38.56867993 43.46906072 57.69301480 C 39.34118081 45.87519543 58.62614388 H 39.32219914 45.08505391 59.37825207 C 39.68926209 47.15905528 59.00518570 C 39.69281058 48.18626522 58.00930388 C 38.90328467 46.61249804 56.32814118 C 38.94254413 45.56624944 57.30618460 C 40.00050441 47.44243130 60.42586156 C 41.10667510 46.87465511 62.50447259 C 40.86216917 46.61236778 61.15038005 H 41.36751435 45.76975643 60.68213919 C 42.02441821 46.00349875 63.28692286 C 42.29344990 46.27900167 64.63640824 H 41.81931388 47.14052695 65.10167188 C 43.15725802 45.44069158 65.33285301 H 43.38407870 45.63152678 66.38208010 C 43.72751389 44.35500612 64.66793661 H 44.40984719 43.67222612 65.17299422 C 43.40000474 44.16115917 63.32452768 H 43.82538485 43.32217874 62.76754207 O 35.83223296 48.17354293 56.08149962 N 40.54357046 47.90953219 63.15657508 N 42.57208645 44.95600695 62.64064880 C 42.35567417 49.41334972 52.77658544 H 43.14467331 49.50882663 52.03084307 C 41.31441283 50.31499292 52.80321508 H 41.27080756 51.13358592 52.08316044 H 39.23463305 51.98796213 53.15097787 H 36.74022275 52.13773936 52.79022303 H 35.10416490 54.00272859 52.99945155 C 39.29537197 49.03620781 55.70694574 C 39.23394192 51.14814376 53.84771980 C 38.25197261 51.07800357 54.81952648 C 38.28248681 49.98323931 55.74075384 C 40.32865693 49.13775564 54.72633107 C 40.28281581 50.20453064 53.77129832 C 35.99381826 49.54066043 56.29289123 H 35.34202843 49.91773976 57.09790492 H 35.76033511 50.02882031 55.33761946 C 37.23268468 52.14996039 54.90620432 C 36.56188882 52.60232406 53.75976883 C 35.63966411 53.64057087 53.88104316 C 35.98392018 53.81450274 56.14086189 C 36.92709271 52.78015642 56.11848216 H 37.40749991 52.48741151 57.04844119 C 35.64521809 54.49582238 57.41972052 C 34.71930138 55.55024459 57.44410745 H 34.25367649 55.86312451 56.51203480 C 34.42794396 56.15914132 58.66005300 H 33.71239448 56.98039408 58.70784166 C 35.06517091 55.70286902 59.81401329 H 34.86820891 56.14960203 60.78793915 C 35.97208799 54.64827505 59.69059141 H 36.49278871 54.26132458 60.57054495 C 41.42775301 49.70652347 58.65153779 H 41.42336451 50.60603838 59.28888466 H 41.85486821 48.84779147 59.18597586 C 41.99439725 51.13692521 56.85689305 H 42.56291119 51.10242212 55.92198477 H 42.36586489 51.96381757 57.48587326 H 40.93296352 51.30332624 56.62528704 C 39.41565272 48.51903100 61.11236333 H 38.73494597 49.20020006 60.60573102 C 39.71867692 48.69841618 62.46014697 H 39.26907491 49.52657982 63.01418709 O 37.32107852 49.89182344 56.72514328 O 40.03570939 49.47532332 58.36273379 O 42.20139212 49.87919424 57.50710898 N 35.34244047 54.24299565 55.03522032 N 36.26313507 54.05185690 58.53125922 NAME = C40H30N2:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C40H30N2/c1-41-35-23-11-7-19-31(35)39(32-20-8-12-24-36(32)41)29-17-5-3-15-27(29)28-16-4-6-18-30(28)40(39)33-21-9-13-25-37(33)42(2)38-26-14-10-22-34(38)40/h3-26H,1-2H3 # SMILES : CN1c2ccccc2C2(c3c1cccc3)c1ccccc1c1c(C32c2ccccc2N(c2c3cccc2)C)cccc1 # Smarts: Unknown # Reference code: OKUKUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.64382262 25.05943878 30.29424967 C 23.57284164 28.16116743 28.84453334 C 24.92526969 28.26065791 28.46286827 C 23.14381580 27.00580113 29.52559142 C 22.62515506 29.24246160 28.51845323 C 23.09776647 30.52848801 28.19082601 C 22.17020252 31.56501189 28.02364444 C 20.79991867 31.33800058 28.09243199 C 20.32802449 30.04583112 28.32861432 C 21.23541536 29.01714101 28.54444913 C 24.99660358 28.80836556 23.44217203 C 24.06276988 28.28424649 24.33406682 C 24.25050316 28.47264832 25.70067340 C 24.59507955 30.84277667 28.14505325 C 24.88742726 31.93686769 27.12024803 C 24.22855966 31.96391029 25.88573989 C 24.54899469 32.88406123 24.89051458 C 24.42292978 30.80966823 30.69990667 H 22.11864095 26.94681142 29.88729132 H 22.53516786 32.57234583 27.83125841 H 20.10448662 32.16505210 27.95086776 H 19.25762729 29.84180282 28.35084914 H 20.85899710 28.01205937 28.72724124 H 24.88139883 28.66230492 22.36810405 H 23.19925251 27.72607994 23.97508713 H 23.52240615 28.05027027 26.38798500 H 23.45390317 31.22546109 25.69002947 H 24.02468400 32.85761422 23.93654866 H 23.62716246 30.07559820 30.60581682 C 24.84430686 31.17446841 31.97574560 H 24.37990103 30.72414528 32.85188039 C 25.31875827 26.00567292 29.30267950 H 25.99982420 25.16781606 29.45041385 N 27.38978615 30.41068938 25.76797078 N 26.58984249 32.89970066 28.56636629 C 25.76540545 27.15793390 28.66490771 C 25.45796453 29.48732746 27.71828858 C 26.92723665 29.73064238 28.05711858 C 27.40356280 29.56540307 29.36274326 C 28.71096416 29.88146478 29.72416539 C 29.58543441 30.36147475 28.75154530 C 29.14922722 30.52339847 27.44101197 C 27.82018213 30.22454203 27.08091310 C 26.27955129 29.71058319 25.30279586 C 26.10261137 29.49782417 23.92277955 C 25.32713780 29.20397890 26.21626891 C 28.18174999 31.20885285 24.85403970 C 25.54691007 33.82532142 25.13404957 C 26.21150866 33.83616922 26.35561515 C 25.90207809 32.89092643 27.35366937 C 26.00969658 32.31635463 29.68988438 C 25.00256576 31.33594189 29.53935502 C 27.82803181 33.64214855 28.68958135 H 26.79504132 27.20933361 28.31543201 H 26.72090062 29.19763176 30.12590937 H 29.03500612 29.75628387 30.75614458 H 30.61880573 30.60029067 29.00442630 H 29.85407551 30.86253843 26.68578033 H 26.84624262 29.86070980 23.21757773 H 28.62822401 32.04507342 25.40391784 H 27.52377242 31.63616742 24.09123046 H 28.98808546 30.64005339 24.35833473 H 25.80535884 34.56742852 24.37819948 H 26.96099922 34.60086861 26.54456247 H 27.67899355 34.70967908 28.92955929 H 28.38504786 33.56772088 27.74875001 H 28.44374608 33.18250394 29.46869913 C 26.41742156 32.70331121 30.98024871 C 25.85428518 32.12524273 32.11087098 H 27.17165238 33.47674067 31.10241193 H 26.19245020 32.43953508 33.09833678 NAME = C13H11N3O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H11N3O/c1-8-7-15-4-3-11(8)12-5-10(6-14)13(17)16-9(12)2/h3-5,7H,1-2H3,(H,16,17) # SMILES : N#Cc1cc(c([nH]c1=O)C)c1ccncc1C # Smarts: Unknown # Reference code: ZILFUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.09490545 26.79191437 23.86297411 C 45.09082811 26.64996006 22.75590262 N 44.50211827 26.38945211 25.09949581 C 43.77304277 26.43353218 26.31192657 C 42.44074420 27.00630742 26.13013256 C 42.01542655 27.42191960 24.88280366 C 42.28734640 27.78426981 22.41339806 C 41.89898082 26.88691544 21.39852769 C 41.99531591 25.39423039 21.55035354 C 41.38638641 27.44495170 20.21767785 H 44.71739848 27.10158869 21.83241093 H 46.03826609 27.14132187 23.02022879 H 41.01429588 27.84306566 24.78490797 H 43.02633217 25.03360401 21.41768494 H 41.37717640 24.88773546 20.79928651 H 41.66624969 25.06623357 22.54491687 H 41.06561694 26.77749629 19.41172836 H 45.44124770 26.01242195 25.21530696 H 45.31230838 25.59020878 22.55983251 O 44.27790511 26.02362460 27.34822920 C 41.59634455 27.12450770 27.26648450 N 40.88308227 27.23266315 28.18166654 N 41.23948520 28.75284170 19.98252488 C 41.60249798 29.58903428 20.96391273 C 42.11974300 29.15495666 22.18244243 H 41.47427257 30.65545469 20.76469159 H 42.40133542 29.87652100 22.94983990 NAME = C34H42O4:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C34H42O4/c1-29(2)23-17-27-31(5,19-25(23)29)37-33(35-27,21-13-9-7-10-14-21)34(22-15-11-8-12-16-22)36-28-18-24-26(30(24,3)4)20-32(28,6)38-34/h7-16,23-28H,17-20H2,1-6H3/t23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1 # SMILES : C[C@@]12C[C@H]3[C@@H](C[C@H]2O[C@](O1)(c1ccccc1)[C@]1(O[C@H]2[C@](O1)(C)C[C@H]1[C@@H](C2)C1(C)C)c1ccccc1)C3(C)C # Smarts: Unknown # Reference code: OLUVUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.43742551 31.52832170 33.13935943 H 40.58194104 26.70086701 32.66963646 H 41.42425649 28.90302395 33.10832539 H 38.98585603 28.47095644 32.92483909 C 39.54823038 31.86386964 32.33183277 C 39.64204506 30.94000231 31.12882829 C 38.48572932 30.35738647 30.60012030 H 37.52423968 30.57073592 31.06384680 C 38.56686912 29.50579999 29.49836087 H 37.65949141 29.05454757 29.09634806 C 39.80418822 29.23138139 28.91336775 H 39.86825562 28.56421924 28.05352579 C 40.96016409 29.81497679 29.43656617 H 41.93039083 29.60344620 28.98617565 C 40.87984962 30.66694229 30.53780593 H 41.77833013 31.11923263 30.95257720 C 40.54664146 26.46428715 33.74155703 H 39.76612283 25.70267612 33.89071340 H 41.51216934 26.01362832 34.01784907 C 40.20405600 27.41857995 36.05644116 H 40.01545640 28.30717158 36.67079301 H 41.15302546 26.98172421 36.40171600 H 39.40524294 26.69505779 36.27816941 C 40.26460773 27.70371715 34.57094405 C 40.85119679 28.99357213 34.03110840 C 39.35487143 28.73000821 33.91715207 C 38.47429919 29.68031553 34.70014045 H 38.51225483 29.47145336 35.77970788 H 37.42254762 29.56120893 34.40635314 C 38.84839204 31.16082909 34.47566204 C 40.38504270 31.40677458 34.47355070 H 40.62248634 32.27100860 35.11791444 C 41.21753332 30.18939962 34.88545937 H 42.28125743 30.43941797 34.77184325 H 41.06203735 30.00619119 35.95984990 C 38.12487040 32.07096149 35.46444196 H 38.44631471 31.86081038 36.49446953 H 37.03956383 31.91197647 35.40761689 O 39.43493530 34.16794386 33.10213319 O 40.53356644 33.73936172 31.13585108 C 40.93401788 39.02493410 31.77550235 H 41.77291679 38.49100238 32.23782527 H 40.62237995 39.81039924 32.48015124 H 41.32287279 39.52241660 30.87436209 C 38.60365331 38.89719097 30.80643202 H 38.91360911 39.40022906 29.87778006 H 38.22320986 39.66771988 31.49433928 H 37.76952110 38.22639064 30.56053510 C 39.76063229 38.13470397 31.42574228 C 39.37017210 36.95437932 32.29395058 H 38.29980201 36.77523171 32.39570637 C 39.95826349 36.72007461 30.90804879 H 39.25922768 36.39665837 30.13688373 C 41.30044558 36.02025649 30.89032934 H 42.11149132 36.69094231 31.21111868 H 41.55623071 35.70363875 29.87002839 C 41.32695799 34.76059417 31.78178408 C 40.62031630 34.96982327 33.15254456 C 39.40447481 33.39419028 31.91333164 C 38.11822026 33.66970714 31.15218599 C 36.93732096 33.97035588 31.83862109 H 36.94974516 34.01008420 32.92587460 C 35.76123638 34.22772042 31.13463016 H 34.84697066 34.46744187 31.67830354 C 35.75336808 34.18329080 29.73871261 H 34.83406542 34.38661509 29.18909638 C 36.92937710 33.87879333 29.05115675 H 36.93220432 33.84205055 27.96155650 C 38.10615108 33.62152353 29.75448963 H 39.02754188 33.38885728 29.22353682 H 38.34001502 33.12063521 35.23123381 H 41.26480059 34.58798172 33.96328590 C 40.21013964 36.41791716 33.43446083 H 39.64916368 36.44408211 34.37866864 H 41.12068523 37.01250852 33.60600206 C 42.74798408 34.22831272 31.94608952 H 42.73115888 33.28859550 32.51098683 H 43.37685142 34.95486458 32.48003309 H 43.20279390 34.04167521 30.96389378 NAME = C30H38O4:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C30H38O4/c1-17-9-7-11-27(5)15-29(23(13-21(17)27)19(3)25(31)33-29)30-16-28(6)12-8-10-18(2)22(28)14-24(30)20(4)26(32)34-30/h21-22H,1-2,7-16H2,3-6H3/t21-,22-,27+,28+,29-,30-/m0/s1 # SMILES : C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)[C@]12OC(=O)C(=C2C[C@@H]2[C@](C1)(C)CCCC2=C)C)C # Smarts: Unknown # Reference code: OMEBUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.57909707 23.18720176 32.06987041 C 16.66995850 27.82415976 29.86812899 C 17.02744823 28.73596313 28.67484963 C 18.13174228 28.24339977 27.70699544 C 18.57561620 29.46632826 26.86505731 C 17.95382730 27.27661428 30.46326717 O 16.13073292 28.66271258 30.92135430 C 17.62569407 27.13478116 26.76712928 C 15.57164803 26.67271596 29.62087045 C 14.48127395 26.94348479 28.56210330 C 13.21256520 27.70270813 29.02364708 C 12.13747119 27.49879041 27.92641299 C 10.75907800 28.04668126 28.30872817 C 10.28552214 27.49508903 29.66550841 C 11.34496129 27.65481468 30.72818903 C 12.66899784 27.04268856 30.33456559 C 13.73564338 26.98587345 31.44889130 C 14.90028741 26.23202378 30.90828800 C 15.35554985 25.01071769 31.25450937 C 16.28076617 24.54457814 30.20308971 O 16.31684543 25.50161028 29.20097146 C 13.47329861 29.20826295 29.20761499 H 17.38387624 29.66550224 29.14470665 H 16.12977874 29.01199538 28.10682848 H 18.82030634 30.29181314 27.55516140 H 17.72782088 29.81505100 26.25413984 H 19.51600560 28.48759214 25.16810118 H 18.66444955 25.78473180 29.08803422 H 18.41305206 26.80739706 26.07848044 H 17.28256353 26.24636090 27.30539798 H 16.78783938 27.50828374 26.16081124 H 14.17039829 25.93968488 28.23411511 H 14.90555405 27.43103187 27.67500962 H 12.05016130 26.41773315 27.72335736 H 12.48177154 27.96274561 26.98844008 H 10.03007943 27.78920342 27.52654805 H 10.78568502 29.14562135 28.35359151 H 9.35265176 27.98300050 29.97913424 H 10.06147389 26.41931114 29.54939798 H 12.45195984 25.99150960 30.05986974 H 14.02028268 27.99816762 31.76176052 H 12.56355477 29.73398597 29.51958271 H 14.23743970 29.41729659 29.96200895 H 13.80459172 29.65210559 28.25767677 C 16.86987498 28.48498214 32.08043750 O 16.55077988 29.01585510 33.12028935 C 11.11935405 28.30133371 31.87801077 C 15.01127768 24.13858595 32.41091475 H 13.32462741 26.47279007 32.32804486 H 11.88758391 28.43016605 32.63953083 H 10.14079587 28.73107525 32.09499921 H 14.30446262 24.62275004 33.09382685 H 15.91851787 23.88105938 32.97567233 C 19.78820678 29.18836154 25.97136489 C 20.96444578 28.60575896 26.77537345 C 20.52818659 27.43926350 27.62747273 C 19.37254337 27.77811138 28.53975213 C 19.00831306 26.70109065 29.58372476 C 18.03338625 27.63473624 31.76102515 C 21.10098795 26.23265804 27.54386975 H 20.10065935 30.11830524 25.47423793 H 21.78203689 28.30580446 26.10586680 H 21.36461785 29.39558950 27.43643835 H 19.68638739 28.67218687 29.11393827 H 19.89729124 26.44270678 30.17368934 H 21.92592507 26.05209948 26.85378325 H 20.77697385 25.38591882 28.14779416 C 19.08537012 27.36534611 32.77946265 H 19.88530851 26.72927050 32.38463836 H 18.64678805 26.86759669 33.65595426 H 19.52666400 28.30323768 33.14531733 NAME = C10H11NO5:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H11NO5/c1-5(12)16-8-2-7(13)11(8)10-3-6(10)4-15-9(10)14/h6,8H,2-4H2,1H3/t6-,8-,10+/m0/s1 # SMILES : CC(=O)O[C@H]1CC(=O)N1[C@@]12C[C@H]2COC1=O # Smarts: Unknown # Reference code: BOVFOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.58782630 28.66524306 19.80502677 C 27.73087844 29.33151963 21.97085847 H 28.38564976 28.91766732 22.75210348 H 27.36814746 30.30472408 22.31839590 H 26.90107772 28.64047728 21.80044474 H 31.76721978 25.56089439 19.04561734 N 31.51106653 30.06374714 19.85218009 C 32.26966803 31.23360226 19.93460610 C 30.99964406 32.09519422 19.77254779 C 30.23625584 30.76039740 19.67112370 O 33.45675150 31.42798069 20.03311469 O 29.31168119 30.60013831 20.75687053 C 31.39312833 27.89013167 21.10941355 C 31.82828456 28.68923852 19.90397223 C 33.07953862 28.16606556 19.22399487 C 31.73654472 27.73433631 18.72572148 C 31.17277076 26.45050062 19.29285754 O 31.18800341 26.58915880 20.73881296 H 30.74171182 32.68244923 20.66023607 H 30.98434684 32.72683301 18.87784024 H 29.72980267 30.52094298 18.72817524 H 33.62308662 28.90175849 18.63581410 H 33.70473815 27.46731843 19.77924983 H 31.37413924 28.08938316 17.76413053 H 30.12978329 26.29839824 18.98409002 O 31.22210312 28.28014725 22.23734990 NAME = C38H49BN2:GW5000.v0 # Number of atoms: 90 # Common name: Unknown # InChI=1S/C38H49BN2/c1-11-17-36(31-18-13-12-14-19-31)30(10)39-40(37-32(26(2)3)20-15-21-33(37)27(4)5)24-25-41(39)38-34(28(6)7)22-16-23-35(38)29(8)9/h11-16,18-29H,1,17H2,2-10H3/b36-30+ # SMILES : C=CC/C(=C(\B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)/C)/c1ccccc1 # Smarts: Unknown # Reference code: OYINIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 34, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.56175587 28.39831446 30.93788194 H 19.04513962 27.47553436 31.17300230 C 20.83446862 28.76723098 31.23520133 H 21.58402914 28.22692132 31.79973999 N 21.08429302 30.03820803 30.70715180 C 17.60363701 29.31917478 29.73767268 C 17.39475926 29.08693663 28.36064914 C 16.07614032 28.97726842 27.90589329 H 15.88676839 28.79292593 26.84866286 C 14.99978614 29.09328702 28.78141345 H 13.98017758 29.00054490 28.40671962 C 15.22583652 29.33635230 30.13227086 H 14.37570322 29.44027007 30.80708548 C 16.52566513 29.46370937 30.63627027 C 18.56395104 28.90449930 27.40494669 H 19.43663489 29.38837237 27.86346216 C 18.90361607 27.41081580 27.25215185 H 19.77915050 27.27598832 26.60112581 H 19.13138457 26.95717381 28.22559334 H 18.06169091 26.85829020 26.81018306 C 18.34542345 29.57541046 26.04405838 H 18.10584799 30.64084186 26.16175151 H 19.25691805 29.49675687 25.43577877 H 17.53442257 29.10637948 25.46908329 C 16.75300652 29.75696697 32.11136665 H 17.81433933 30.01611434 32.23063750 H 14.85012112 30.74166700 32.60608628 C 16.48269550 28.51271940 32.97570835 H 17.10351784 27.66363498 32.66300488 H 15.43076093 28.20062989 32.90276495 C 23.48750245 30.19791663 30.21413520 C 23.44517871 28.94588122 29.34773915 H 22.38795825 28.69712102 29.17725171 C 24.08948239 27.75155364 30.07633124 H 23.62481661 27.57030858 31.05361271 H 23.99192404 26.83454831 29.47847258 C 24.09952461 29.14281809 27.97016060 H 23.94997879 28.24573705 27.35329110 H 23.67505084 29.99648776 27.42899731 H 16.70009634 28.72001007 34.03297008 C 19.55859437 31.90988471 29.41832584 C 20.32351542 32.50217188 28.46851169 B 19.88127143 30.51190221 30.04539391 C 15.92818925 30.95600921 32.60565841 H 16.20982075 31.21021321 33.63703510 H 16.09222844 31.84195187 31.97967651 C 22.34088100 30.69785332 30.87584402 C 22.40686230 31.85422670 31.68351497 C 21.20974175 32.35608515 32.47503269 H 20.33210286 31.79139831 32.13598700 C 20.92006182 33.84369146 32.23221064 H 20.80530800 34.05541567 31.16222924 H 19.99027465 34.13946419 32.73774497 H 21.72195140 34.48731497 32.62129570 C 18.34579151 32.60377540 30.00601720 H 18.32376693 33.67636499 29.78025060 H 17.41386987 32.16040519 29.62303315 H 18.31608387 32.48440150 31.09852022 C 20.04785101 33.86688985 27.93873202 C 20.96495095 34.90755349 28.15359179 H 21.86831530 34.71333648 28.73346621 C 20.72881329 36.18483792 27.64686526 H 21.44822171 36.98250923 27.83399249 C 19.57693059 36.44289049 26.90103392 H 19.39422289 37.44010479 26.50081732 C 18.66325834 35.41384735 26.66853411 H 17.76372374 35.60355595 26.08229039 C 18.89780633 34.13861259 27.18303372 H 18.18481096 33.33470569 26.99665937 C 21.53524574 31.82256671 27.85894832 H 21.53567265 30.77336064 28.19036938 H 22.46408360 32.27338246 28.24698943 C 21.55832502 31.86120129 26.35744471 H 20.67354148 31.45963101 25.85514755 C 22.56339983 32.34015503 25.62152684 H 23.45570979 32.76434141 26.08651586 H 22.53072469 32.33139632 24.53236649 C 21.38533101 32.04638902 33.97237856 H 22.25111307 32.57700731 34.39417854 H 20.49402881 32.35383502 34.53771890 H 21.53913170 30.97139379 34.13575236 H 25.16079905 27.92916921 30.24910712 H 25.18403162 29.30223343 28.05068642 C 24.69467239 30.88700574 30.37422191 H 25.58971204 30.52015476 29.87143940 C 24.77203428 32.04037550 31.14822235 H 25.72066094 32.56783874 31.25041136 C 23.63604896 32.51444762 31.79551223 H 23.70662777 33.41084474 32.41234741 NAME = C12H22N2O:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C12H22N2O/c1-9(2)11-8-14(12(15)13-11)10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,13,15)/t11-/m1/s1 # SMILES : CC([C@H]1CN(C(=O)N1)C1CCCCC1)C # Smarts: Unknown # Reference code: OZACEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.87157601 30.96867330 16.30864520 C 30.01019783 31.96130732 17.48389292 H 31.03816355 32.00735120 17.86593708 H 29.71671543 32.97929886 17.16151783 C 29.82177948 30.58043086 13.80553849 H 29.99966062 31.03020015 12.81944071 H 28.78064791 30.23127020 13.82067652 C 30.10070833 31.59087983 14.92364389 H 29.37955949 32.42046162 14.82634020 C 28.83267643 32.01297245 19.77529656 H 28.04258310 31.37440871 20.20260891 C 28.28762770 33.44944913 19.68754856 H 27.38470295 33.45608356 19.05954450 H 29.02997450 34.09786491 19.19088863 C 27.98337014 34.01142951 21.08170349 H 27.62814492 35.04929138 20.99982864 H 27.15619419 33.43589873 21.53029357 H 29.99385756 34.60976486 21.61549731 C 30.06535727 31.94030232 20.68629102 H 30.40320752 30.89607523 20.75423593 H 30.89363140 32.51498164 20.23606482 N 29.08902083 31.41878544 18.46947922 N 28.50816484 30.48317680 16.52157807 O 27.16881784 30.09088157 18.39832773 H 28.20148695 29.62716993 16.07277535 C 29.20863531 33.93594189 22.00002659 H 28.95363018 34.30055018 23.00610554 C 29.76169667 32.50806526 22.07842231 H 29.02316819 31.85969629 22.57949772 H 30.66835408 32.48120059 22.70069028 H 30.60346463 30.14576914 16.44627023 H 30.47989857 29.70194031 13.89121803 C 31.52208044 32.15548519 14.80991860 H 31.71700895 32.94518651 15.54815592 H 31.69011724 32.58830618 13.81484792 H 32.27414087 31.36531166 14.95709070 NAME = C36H32N4:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C36H32N4/c1-9-29-14-6-26-2-10-30-13-5-25(1)21-33(29)37-17-18-39-35-23-27-3-11-31(35)15-7-28-4-12-32(16-8-27)36(24-28)40-20-19-38-34(30)22-26/h1-4,9-12,17-24H,5-8,13-16H2/b37-17+,38-19+,39-18+,40-20+ # SMILES : C\1=N/c2cc3CCc4ccc(CCc2cc3)cc4/N=C/C=N/c2c3CCc4cc(/N=C1)c(CCc(cc3)c2)cc4 # Smarts: Unknown # Reference code: OZEMEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.08850657 27.05836946 20.01147720 C 25.57585285 27.49675531 21.24207288 C 22.99487274 27.67353596 21.03407258 C 24.24914229 27.01242051 21.77686829 H 25.70127004 26.14625372 19.55440514 H 27.19437812 27.59552849 18.25125960 H 22.53653123 26.91209070 20.38936197 H 22.25972714 27.94252183 21.80088672 H 23.28183749 27.76500104 18.32941195 H 24.15521639 25.92160003 21.68471514 H 24.17934962 27.25957540 22.84325171 N 23.47260508 30.32549017 22.09158165 N 23.61129644 32.95184625 24.43345320 C 23.38302930 31.52760614 22.55516761 C 23.72707464 30.10833285 20.73833672 C 27.03304188 29.45739607 21.07964797 C 23.98434010 33.15902101 25.76052843 C 26.38584143 34.57681396 24.47433567 C 23.71467199 34.41948749 26.34778342 C 23.36943767 28.85787517 20.17724051 C 23.44594589 31.75378089 23.98034915 C 23.62357721 28.68201262 18.81229310 C 24.57996866 30.96866022 20.01651788 C 26.18121408 28.61184393 21.81992210 C 26.49322135 36.13120468 26.28115812 C 24.47123266 29.53892589 18.10956855 C 25.86616420 35.71001234 25.09848561 C 25.08624267 30.61586914 18.76629926 C 23.30777380 35.61627338 25.52359091 C 24.51524202 36.23611931 24.67538341 C 26.41790685 31.17208312 18.32122155 H 25.24765351 31.41908436 25.84730231 H 25.80860782 28.96765791 22.78016861 H 26.57173912 32.15308797 18.78714627 H 25.03322011 31.80751494 20.54414317 H 26.44719320 31.31628109 17.23237922 H 25.92338462 34.23357306 23.54922555 H 24.77886778 29.27129330 17.09736714 H 23.35277829 32.42504836 21.91466157 H 24.34810155 35.99005740 23.61962078 H 22.50139718 35.37257145 24.82272136 H 24.46398253 37.32948893 24.77096836 H 22.93144049 36.39181209 26.20362508 H 23.44100579 30.85681000 24.62220877 C 24.08751430 34.58555007 27.68645965 C 24.86683845 32.27118473 26.40980460 C 24.96338475 33.70133854 28.31706791 C 25.48682867 32.60620323 27.61278099 H 25.36296858 33.95788833 29.29958208 H 23.81660605 35.51235485 28.19488828 H 26.17430544 37.05474859 26.76715064 N 27.38687269 30.71577705 21.56381839 N 27.54192435 32.43577602 24.63298724 C 27.56960528 30.90192362 22.82871793 C 27.26938815 33.70431329 25.14265109 C 27.28643156 29.16350452 19.71736537 C 27.61285972 32.24528137 23.35757119 C 27.65323649 30.23644562 18.72166553 H 27.60479801 30.08119308 23.56473890 H 28.45181907 30.88539179 19.09846643 H 27.61247518 33.06532714 22.61994575 H 28.02530721 29.74939567 17.81069330 C 27.64455493 33.98909477 26.47849174 C 27.37115336 35.27796682 26.95039710 C 28.05912452 32.90440249 27.44222198 C 26.83281867 32.00754970 27.94559541 H 27.72448662 35.55822510 27.94411512 H 26.94851300 31.86080853 29.02833193 H 26.91609875 31.02292668 27.46947169 H 28.52057563 33.37893590 28.31824613 H 28.80306358 32.23114721 27.00162723 NAME = C24H15Cl3:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C24H15Cl3/c25-22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(26)24(27)21(22)18-14-8-3-9-15-18/h1-15H # SMILES : Clc1c(c2ccccc2)c(Cl)c(c(c1c1ccccc1)c1ccccc1)Cl # Smarts: Unknown # Reference code: GAMVEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.99641869 25.39316324 28.89958347 C 14.35089198 24.16288376 29.07200220 H 14.55545229 23.57192630 29.96466804 C 13.45463020 23.69810479 28.11037707 H 12.95704563 22.73912240 28.25427342 C 13.19570515 24.45759254 26.96834880 H 12.49526538 24.09358660 26.21691501 C 13.83664348 25.68485913 26.79181103 H 13.63878645 26.28258623 25.90214208 C 14.73268460 26.15153576 27.75269117 H 15.23479988 27.10940834 27.61759717 Cl 13.85024847 27.12227124 31.09351502 Cl 15.86372221 28.16377562 33.24958891 C 15.52607949 26.70694199 30.98183197 C 16.43308240 27.18326025 31.94122122 C 17.79499608 26.84916233 31.86657711 C 18.24710499 26.01653695 30.82181457 C 17.31908252 25.55986964 29.87243884 C 15.95568512 25.88874954 29.92503548 C 18.76299002 27.35643080 32.88025730 C 19.19121507 28.68973457 32.84650469 H 18.79042389 29.36114704 32.08691898 C 20.12453361 29.15564593 33.77085127 H 20.45363122 30.19394216 33.73009068 C 20.63709102 28.29550921 34.74356133 H 21.36761861 28.65940521 35.46580597 C 20.21034262 26.96768288 34.78686251 H 20.60533984 26.29022135 35.54374391 C 19.28015935 26.49992177 33.85943513 H 18.95385478 25.46069753 33.88820891 C 19.68746693 25.64485378 30.73893433 C 20.64256273 26.58330676 30.32972308 H 20.32188527 27.58732541 30.05315566 C 21.99365049 26.24208008 30.28155938 H 22.72638810 26.98276824 29.96159718 C 22.40652247 24.95971745 30.64519924 H 23.46311800 24.69469890 30.61163689 C 21.46008968 24.01789699 31.05261141 H 21.77467977 23.01430998 31.33881438 C 20.10911856 24.35768367 31.09687528 H 19.36976434 23.62238802 31.41486848 NAME = C37H38Cl2N4O:GW5000.v0 # Number of atoms: 82 # Common name: Unknown # InChI=1S/C37H38Cl2N4O/c1-7-9-15-42-30-13-11-24(38)17-28(30)36(3,4)32(42)19-26-34(23(21-40)22-41)27(35(26)44)20-33-37(5,6)29-18-25(39)12-14-31(29)43(33)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3 # SMILES : CCCCN1c2ccc(cc2C(/C/1=C\[C]1C(=O)C(=C1[C](C#N)C#N)/C=C\1/N(CCCC)c2c(C1(C)C)cc(cc2)Cl)(C)C)Cl # Smarts: Unknown # Reference code: PAFVAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.32895019 54.69491335 44.86473916 C 43.89562943 55.76912920 44.66727227 N 40.86765981 58.80191564 46.97956163 N 47.75682832 54.25667647 42.12274184 C 46.22621777 55.71154715 43.24328429 H 46.92546756 56.49639331 42.95942168 C 42.73251249 58.01119696 45.70962352 H 43.01802855 59.06080397 45.67211129 C 44.84206740 57.57748217 44.32375434 C 43.63424026 57.19039271 45.03050907 C 46.69810974 50.84176624 41.83514285 H 45.85465074 50.23948468 42.16946521 C 46.66209457 58.87378409 43.31351031 C 46.58223226 54.44229553 42.80338093 C 39.71435571 58.35028450 47.63622915 C 45.13525186 56.20227621 43.96191021 C 38.57629318 56.26407260 48.07017775 H 38.48869234 55.18230541 47.98035098 C 39.63073356 56.96038673 47.50264424 N 44.46008590 60.99837292 44.99716519 C 45.85850322 53.09723641 42.90627102 C 41.55681394 57.76371791 46.40725531 C 46.79345857 52.19218134 42.12810333 C 45.46960027 58.80069069 44.07636600 C 41.67166581 55.48991706 47.53285710 H 41.06250195 54.62788876 47.83565997 H 42.51537689 55.11694227 46.94345984 C 39.36806429 60.96879238 45.30889359 H 38.94004978 59.95382302 45.30276757 C 44.93116402 60.01532998 44.57215519 C 40.81007248 56.45985441 46.69325866 C 40.32258331 55.79910844 45.38324816 H 39.74636890 56.51125989 44.77872538 H 41.17224182 55.42267183 44.80449928 H 39.67061735 54.94855029 45.62273153 C 41.25298134 60.21354923 46.90560093 H 42.33683770 60.28467816 47.06554322 C 40.87128453 60.89710414 45.58694576 H 41.38134919 60.38891003 44.75504101 C 48.45451598 56.03884002 40.51201571 H 48.37638133 55.31201470 39.68717713 H 47.47496955 56.53432350 40.59192701 C 44.46825775 53.15016668 42.23579747 H 44.03979612 52.13976725 42.19987917 H 43.78721852 53.78456686 42.81188752 H 44.54508215 53.52548777 41.20749612 C 45.76333794 52.63041015 44.37794292 H 46.75403368 52.62683979 44.85005336 H 45.08394299 53.27801471 44.94167550 H 45.36549445 51.60737874 44.41107061 C 49.23251043 57.87504542 38.93088595 H 48.28878094 58.42957134 39.02713922 Cl 36.27070039 56.14271004 49.49842045 C 37.68904666 58.37863500 48.90638566 H 36.91673535 58.91155786 49.45708192 C 37.60801344 56.99062361 48.77436927 C 38.75125489 59.07993620 48.33196644 H 38.80018790 60.16226930 48.42979542 H 42.04064729 55.98326397 48.44094812 H 40.77692909 60.71916489 47.75561138 C 39.05157453 61.65902553 43.98153262 H 37.96955640 61.70285552 43.80047909 H 39.43550289 62.68888412 43.96511951 H 38.86552944 61.50429772 46.13142721 H 41.30304205 61.90921730 45.61715321 Cl 47.63083051 48.56038235 40.69726377 C 47.72554892 50.25541335 41.08449735 C 48.81998682 50.99787095 40.63522937 H 49.59506317 50.50957931 40.04822871 N 47.64467712 58.90203327 42.67902655 C 47.89401914 52.93306278 41.68637320 C 48.74292296 55.29102956 41.81745038 H 48.78649330 55.99184706 42.66109897 H 49.72359065 54.79730334 41.77204181 C 48.91682430 52.35924795 40.93295130 H 49.76638836 52.93618460 40.57217483 C 49.52970090 57.08302552 40.20391874 H 50.50967153 56.58479710 40.11309934 H 49.60225305 57.77742374 41.05414778 H 50.02493163 58.60620010 38.72415096 H 49.14854716 57.21671445 38.05373249 NAME = C10H12N2OS2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H12N2OS2/c1-13-9-5-3-8(4-6-9)7-11-12-10(14)15-2/h3-7H,1-2H3,(H,12,14)/b11-7+ # SMILES : CSC(=S)N/N=C/c1ccc(cc1)OC # Smarts: Unknown # Reference code: ZITZIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.17761791 31.16717898 20.25882857 C 29.05713153 30.14469092 19.72790654 C 29.67092381 29.23683091 20.60365244 C 29.32565722 30.02411069 18.34632165 H 26.65091951 32.95752452 21.10973406 H 28.02874251 31.18263725 21.35249175 H 29.47705378 29.31219352 21.67504033 H 28.85579892 30.72226617 17.65484004 S 25.15200507 34.99910346 20.15673497 H 24.36582546 34.99559405 17.27395123 S 26.42936488 33.77948644 17.65061912 N 26.78915194 32.94199241 20.09370401 C 26.12010301 33.89832319 19.38192054 C 25.42344016 35.14637049 17.03371530 H 25.56954335 35.13222264 15.94642849 H 25.76296614 36.10171162 17.44731092 O 31.59284038 27.20445440 18.19366355 C 30.52524575 28.23762509 20.14006922 C 30.77941633 28.13448508 18.76615706 C 30.17016523 29.03831866 17.87456602 C 32.23876839 26.26265778 19.04725927 H 30.98233388 27.55271977 20.85051077 H 30.38225285 28.93908326 16.81066678 H 32.90611740 26.76266077 19.76659275 H 31.50750574 25.64559482 19.59256032 H 32.83195599 25.62275763 18.38715634 NAME = C14H20O8(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H20O8/c1-5-6-9-10(17)11(20-7(2)15)12(21-8(3)16)13(22-9)14(18)19-4/h5,9-13,17H,1,6H2,2-4H3/t9-,10+,11-,12-,13+/m1/s1 # SMILES : C=CC[C@H]1O[C@H](C(=O)OC)[C@@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C # Smarts: Unknown # Reference code: PANFOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 5.44793254 8.48976431 18.82424447 H -0.13640594 8.41736573 21.33807877 C 5.05217787 8.14442605 19.91416622 C 4.78981579 6.73296323 20.35406518 H 5.38489691 6.04170676 19.75096473 H 3.72380553 6.52488561 20.18147920 H 4.99313848 6.59500067 21.42146442 C 0.37484860 12.71434173 17.76993039 H 0.28463348 12.20963531 16.80465388 H 0.28093228 13.80054020 17.65047425 O 1.28710457 13.61017487 20.12634775 O 3.75192014 13.05158237 21.07158663 O 2.35232081 10.50281036 20.92409381 O 4.74423671 9.02676540 20.92534383 O 6.44927457 10.89678411 22.28481548 O 1.68708332 12.37140601 18.26055795 C 2.00170805 12.88942567 19.47522877 C 3.39658407 12.39887796 19.87160742 H 4.08002077 12.66623051 19.04307588 C 3.41240572 10.86688374 20.00860087 H 3.22603535 10.38745446 19.03981073 C 4.76917711 10.42879816 20.57051538 H 5.53109306 10.56941609 19.79087511 C 5.13536247 11.20949033 21.82879941 H 4.38932289 10.98343203 22.61034548 C 5.06400411 12.72385810 21.54879720 H 5.12480290 13.24767392 22.51350508 C 6.19908148 13.24799679 20.64791327 H 6.28697856 12.67010254 19.71585567 C 6.03830339 14.70275037 20.32887355 C 6.01619397 15.21349049 19.09622534 H 6.12245840 14.57934920 18.21315059 H 5.89825273 16.28231734 18.92189252 H -0.39837898 12.36185751 18.46356749 C 1.64140830 9.37284114 20.63729505 C 0.59953647 9.14094063 21.69823750 H 0.11477592 10.08106579 21.98440743 H 1.08849770 8.73618580 22.59548878 H 6.47288444 9.94171372 22.45545320 H 7.13641536 13.07312711 21.19883154 H 5.92043251 15.37479009 21.18509773 NAME = C17H13NO3S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H13NO3S/c1-20-13-6-5-10(8-14(13)21-2)11-9-22-17-15(11)18-7-3-4-12(18)16(17)19/h3-9H,1-2H3 # SMILES : COc1cc(ccc1OC)c1csc2c1n1cccc1C2=O # Smarts: Unknown # Reference code: PARNOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.43172227 43.90133179 27.51290134 H 33.69491531 41.95079480 28.94419477 H 32.92429246 36.84186542 29.19561827 N 34.49951886 43.62096863 30.02579170 C 35.41434342 43.27194501 31.04437465 C 35.97266033 42.07596300 31.55741299 C 35.63723792 40.69701066 31.16041934 C 34.31008055 40.27361510 31.07335824 C 34.00425673 38.95778068 30.71142183 C 35.01698633 38.04030694 30.43340683 O 34.82627234 36.74299695 30.07075726 C 33.48423928 36.28007195 29.96026864 H 33.50053459 40.96032849 31.31806975 H 32.96182240 38.65110739 30.66039751 H 32.95312459 36.34519784 30.92328398 H 33.55798411 35.23111366 29.65769953 C 33.51963265 45.28902408 28.90084549 C 33.11082543 44.04606083 28.34569730 H 33.22341851 46.28054143 28.57790461 C 35.89301918 44.44196844 31.61063351 C 35.27536823 45.62890414 30.95508286 O 35.45361369 46.81819267 31.17702788 C 34.38729821 44.99938655 29.94385809 C 36.90901268 42.41312632 32.53372015 C 36.37176173 38.45808297 30.52491875 C 36.66259090 39.77148470 30.88423644 O 37.29845395 37.50509551 30.23191873 C 38.67125623 37.87501247 30.30735654 H 37.48356362 41.72016893 33.14110409 H 37.69657448 40.10658241 30.93021419 H 38.91367543 38.67983560 29.59513821 H 39.23419744 36.97498062 30.04218071 H 38.94931584 38.19251491 31.32511239 S 37.07158051 44.10190729 32.80193161 NAME = C15H20O3(3):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 # SMILES : C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 # Smarts: Unknown # Reference code: PARTEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.41218493 47.14284333 36.36895850 C 52.87405684 46.64367307 36.46815601 H 52.00235049 48.86814727 37.52172723 H 50.71205641 46.31816730 36.57360359 H 51.22741313 47.42787169 35.32400306 H 53.08981404 46.04781698 35.56666748 H 53.54639036 47.51454797 36.43728483 H 53.25481448 43.87019369 36.81311453 C 53.71916328 46.38255810 38.78201947 C 53.82623507 45.82665219 40.17154269 C 52.89322776 46.59610595 41.14693925 C 51.49007338 46.76934363 40.58931653 C 51.24523479 47.98714506 39.78279811 C 50.31571212 48.07239769 38.59942161 C 53.15071472 45.81814500 37.70209673 C 50.67422359 45.50839942 40.41997406 C 52.70096348 44.38469336 37.61428502 H 54.04399077 47.42427570 38.67815228 H 53.57768993 44.75721405 40.18994384 H 54.85775716 45.90886256 40.54763548 H 52.85204749 46.06730638 42.11172818 H 53.30429614 47.59563076 41.34949597 H 52.07367595 48.70444611 39.71322231 H 49.68554066 47.17507979 38.51172610 H 50.62349995 44.97922938 41.38240743 H 49.64715493 45.73666744 40.11634810 H 51.11502527 44.82575932 39.68530081 H 52.85997268 43.81981257 38.53888343 H 51.63529236 44.30594745 37.34830759 O 50.72408733 47.88069120 41.11520445 C 50.16120243 49.38190474 36.61886217 C 50.11220180 49.81597358 35.35718176 H 49.39327880 50.58921436 35.08620219 H 50.76798021 49.43239855 34.57567791 C 49.24406029 49.92568636 37.66458726 O 49.41090496 49.19574185 38.81092204 O 48.46489784 50.84564202 37.59277805 NAME = C19H22ClNO:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H22ClNO/c1-12(2)16-6-5-7-17(13(3)4)19(16)21-11-14-10-15(20)8-9-18(14)22/h5-13,22H,1-4H3/b21-11+ # SMILES : Clc1ccc(c(c1)/C=N/c1c(cccc1C(C)C)C(C)C)O # Smarts: Unknown # Reference code: PAVYOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.69740929 30.46667022 24.00659824 C 29.53743991 34.90368109 24.52758790 C 30.25725774 36.04431149 24.10032424 C 30.51045490 36.19272269 22.73541460 H 31.04823556 37.07208295 22.38204199 C 30.08583998 35.23417267 21.81673559 H 30.29070590 35.36706208 20.75452454 C 29.41268356 34.10126604 22.26016570 H 29.10455711 33.34636955 21.53591961 C 29.12819761 33.90296971 23.61749610 C 28.43202153 32.62792048 24.07325909 H 28.46648178 32.60339911 25.17101483 C 29.16210376 31.36701745 23.58132811 H 29.12483028 31.27061428 22.48725159 H 30.21811175 31.38004551 23.88064792 C 26.95068148 32.61072454 23.65864010 H 26.84281622 32.62855261 22.56468933 H 26.45253326 31.70429738 24.03043816 H 26.41183924 33.48209802 24.05444776 C 30.67448053 37.09788673 25.11319642 H 30.78743757 36.58076258 26.07886036 C 29.56359132 38.15065915 25.28852737 H 28.61323963 37.68992631 25.58898746 H 29.84007557 38.88651633 26.05673687 H 29.38879386 38.68953304 24.34623638 C 32.01723315 37.76493178 24.78998319 H 31.96063971 38.40062579 23.89485579 H 32.32682988 38.41051438 25.62305457 H 32.80705913 37.02004801 24.62627962 C 28.11556637 34.85373766 26.41058395 H 27.25160147 35.08822495 25.76719579 N 29.30598913 34.75825507 25.91616185 C 26.55269827 34.78706329 28.32020703 H 25.73739410 35.02187049 27.63591907 C 27.86318220 34.66657576 27.82097470 C 28.93011992 34.35857143 28.71365966 C 28.64856383 34.18014934 30.07737850 H 29.46930556 33.94408853 30.75305097 C 27.34992020 34.30339779 30.55134974 H 27.13730181 34.16469367 31.61012087 C 26.30198502 34.60735059 29.67005480 O 30.19075169 34.23600531 28.27921754 H 30.15581758 34.40426064 27.27280555 NAME = C19H20N2O3(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H20N2O3/c1-13-7-3-4-8-14(13)16-11-20(2)18-15-9-5-6-10-17(15)24-12-19(16,18)21(22)23/h3-10,16,18H,11-12H2,1-2H3/t16-,18+,19-/m0/s1 # SMILES : Cc1ccccc1[C@@H]1CN([C@H]2[C@@]1(COc1c2cccc1)N(=O)=O)C # Smarts: Unknown # Reference code: PAWCEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.16660975 50.90021510 40.37601421 C 27.96496287 49.76940311 41.75606158 H 27.03581362 49.96568722 41.22122808 C 27.96471033 48.98973772 42.91151293 H 27.03595429 48.56970175 43.29685208 C 29.16586143 48.74779572 43.57317473 H 29.16026901 48.14072313 44.47939416 C 31.74716713 47.63507198 44.58552668 H 30.95988233 46.93982087 44.26876413 H 32.72529460 47.15835210 44.35801697 H 32.91784585 46.42498676 46.78030621 N 31.62253270 47.94898940 46.00554200 C 31.88499396 46.82347101 46.88275163 H 31.18286310 46.01387638 46.64459530 H 31.72509674 47.11373327 47.92745855 C 30.38274951 50.07082516 41.94268635 C 30.38016432 49.27740840 43.11235322 C 31.66706204 49.00269370 43.86744907 H 32.50405362 49.06699440 43.16388369 C 32.50131890 49.12032732 46.17677875 H 33.55611285 48.85148917 45.95718422 C 31.98456941 50.01771387 45.03231246 C 30.76971281 50.80144337 45.50756564 H 30.42727625 51.51150991 44.74965922 H 29.97055057 50.07152416 45.70328756 C 31.63861915 50.68970782 41.38257406 H 32.45443888 49.96075966 41.27433118 H 32.01579265 51.50371113 42.01717738 H 31.44507280 51.11456981 40.39073151 N 33.09816786 50.97448811 44.55976302 O 32.81542843 52.15816202 44.40156174 O 34.19905954 50.47350263 44.33598126 C 31.70363638 50.97962889 47.69277086 C 32.44873811 49.80206901 47.51686440 C 33.21628786 49.33712268 48.59446233 H 33.84153350 48.45459038 48.44973060 C 33.21287330 49.98513183 49.82521236 H 33.81230286 49.60043432 50.64893899 C 32.44874304 51.14652160 49.98486497 H 32.44280989 51.67120077 50.94016322 C 31.70639002 51.64904279 48.92412293 H 31.12393450 52.56455109 49.01807865 O 30.99571089 51.57261940 46.68908449 NAME = C20H14N4(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H14N4/c1-13-18(14-5-3-2-4-6-14)16(11-21)20(23)17(12-22)19(13)15-7-9-24-10-8-15/h2-10H,23H2,1H3 # SMILES : N#Cc1c(c2ccccc2)c(C)c(c(c1N)C#N)c1ccncc1 # Smarts: Unknown # Reference code: PAZRAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 34, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.27297356 45.82484240 42.36540788 N 21.13407244 45.57163667 42.39760855 H 21.93156739 47.65373513 40.81544443 H 23.09296305 48.72412768 40.07927185 C 24.68120697 43.10847608 43.43535238 H 25.22605292 42.93619992 42.50694353 C 24.33865642 42.03434862 44.25471261 H 24.61911109 41.02214356 43.96406950 C 23.63510976 42.25366255 45.44052476 H 23.36887132 41.41355178 46.08140054 C 25.24320256 47.72278263 41.21424313 C 23.88701394 47.33681330 41.37895249 N 30.32690910 48.37914314 41.22247752 C 29.89097769 47.19960320 40.75888548 H 30.61884866 46.60378644 40.20279267 C 28.59573849 46.72060018 40.94965561 H 28.30016011 45.75253110 40.54572138 C 27.67920973 47.50676985 41.65765756 C 26.28345155 47.04548758 41.88257067 C 26.01002214 45.96546130 42.74270635 C 24.66985782 45.56010333 42.90566037 C 24.31615081 44.41579413 43.78782392 C 28.12308638 48.74463380 42.13561486 H 27.45136790 49.40032184 42.68905279 C 29.44317180 49.12696108 41.89648290 H 29.80957918 50.08771191 42.26579767 C 23.62867307 46.23457896 42.23625120 C 27.11854162 45.29448604 43.51605106 H 27.55764412 44.45130548 42.96277374 H 26.74625863 44.89499208 44.46569403 H 27.93200984 45.99669788 43.72989753 C 23.60321961 44.62647119 44.97638654 N 25.61640251 49.69418425 39.58257991 C 25.50524312 48.80267460 40.32772371 C 23.26962463 43.55145833 45.79944073 H 22.71782145 43.72959356 46.72203188 H 23.31342890 45.63915980 45.25683800 NAME = C18H13Br2NO3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H13Br2NO3/c1-21-15-5-3-2-4-13(15)18(17(21)23)14(9-16(22)24-18)10-6-11(19)8-12(20)7-10/h2-8,14H,9H2,1H3/t14-,18+/m1/s1 # SMILES : O=C1C[C@@H]([C@]2(O1)C(=O)N(c1c2cccc1)C)c1cc(Br)cc(c1)Br # Smarts: Unknown # Reference code: PAZSUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.63510996 27.30280493 25.49614736 C 36.49547024 27.24512260 28.53359219 C 35.21645646 27.34993138 29.09044098 H 34.41272432 27.85470916 28.56049130 Br 38.61798866 25.21577512 31.49401571 Br 33.22694726 26.98403366 31.10148312 C 37.50270195 26.58571261 29.25250133 H 38.50048140 26.48392159 28.82806451 C 37.22636216 26.07456106 30.51667045 C 35.96184345 26.17772969 31.09339792 H 35.75605881 25.77163839 32.08011111 C 34.96999531 26.81800051 30.35305339 O 39.85069954 28.63385024 27.14244486 O 37.34582080 29.95443025 26.11742048 O 36.03840057 29.73639663 24.29141403 C 38.98455741 29.18573372 27.79739978 C 37.48872719 29.33746583 27.40743430 C 36.92755221 30.15940706 28.53417892 H 34.90600466 30.65331155 27.96334168 C 36.87050050 27.89813480 27.22677015 C 35.80948177 28.15303004 26.16348685 H 34.83455689 28.45185868 26.57588268 C 36.36054448 29.33372547 25.37587414 N 39.11909922 29.70563053 29.06973918 C 35.67633571 30.72052077 28.73160241 C 35.41499548 31.38913173 29.93556341 H 34.43590952 31.83341375 30.10725880 C 36.40368773 31.48526762 30.91534321 H 36.18558941 31.99975969 31.85073138 C 37.68069406 30.94340447 30.71822446 H 38.45049261 31.03789302 31.48241590 C 37.92365322 30.29277947 29.51388841 C 40.35350144 29.65284795 29.82048582 H 40.21513665 29.08902096 30.75391366 H 40.71078312 30.66414126 30.06044470 H 41.09657586 29.14587886 29.19607346 NAME = C32H36O12:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C32H36O12/c33-25-29-13-16-14(29)18-15(29)17(13)31(16,18)27(35)43-11-7-39-3-4-40-8-12-44-28(36)32-22-19-23(32)21-24(32)20(22)30(19,21)26(34)42-10-6-38-2-1-37-5-9-41-25/h13-24H,1-12H2/t13-,14+,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-,29-,30-,31-,32- # SMILES : O=C1OCCOCCOCCOC(=O)[C@]23[C@H]4[C@H]5[C@@H]3[C@H]3[C@@H]2[C@@H]4[C@@]53C(=O)OCCOCCOCCOC(=O)[C@@]23[C@H]4[C@@H]5[C@@]61[C@@H]([C@H]25)[C@@H]3[C@@H]46 # Smarts: Unknown # Reference code: PEBYIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 1.18482126 10.64144106 19.28299529 C 1.34883009 11.17941378 17.88515919 O 1.87919365 12.50448004 17.95502344 H 0.56564694 9.73266679 19.27781349 H 0.70441923 11.37936381 19.93987777 H 2.01147350 10.51884785 17.30781892 H 0.35496340 11.19609541 17.39737829 H 2.19870418 12.51398609 15.88527528 C 2.50337485 9.84328871 21.08167567 O 1.49926663 9.69581240 21.75406892 C 8.08475662 6.96924960 18.46321803 C 8.42069985 6.51202809 19.94033959 C 9.68259923 7.43873029 19.92372873 C 10.55512235 6.24175538 19.35703027 C 9.27207719 5.32207228 19.39200205 C 8.94038712 5.75654497 17.92516683 C 10.20607994 6.68202785 17.89983332 C 9.35901571 7.87825873 18.45557988 C 2.63218973 12.91338648 16.81963140 C 4.09849806 12.53151040 16.92125365 O 4.23225050 11.12533286 16.74304518 C 5.45993312 10.61240348 17.22552496 C 5.35931317 9.09790470 17.18771077 O 6.65401548 8.60484600 17.58976383 C 6.71674069 7.30725000 18.00260198 O 5.76654096 6.54745063 18.00714657 H 7.67597568 6.44233660 20.73668427 H 9.98958730 8.10424245 20.73450557 H 9.25729376 4.29920798 19.77768127 H 8.61446172 5.08702320 17.12486453 H 10.93695112 6.73985751 17.08969210 H 9.38837776 8.90525069 18.08443589 H 2.55993098 14.01050676 16.77951146 H 4.68648890 13.07903464 16.15745121 H 4.47336057 12.82319339 17.91940676 H 6.31112356 10.95569581 16.60669711 H 5.63918252 10.94939526 18.26351848 H 4.58341590 8.73280398 17.87222485 H 5.12558247 8.73981798 16.17479161 C 6.34893227 8.77820346 22.42479582 C 6.01298986 9.23542089 20.94767075 C 4.75106809 8.30875022 20.96429929 C 3.87857769 9.50575076 21.53099423 C 5.16164587 10.42540231 21.49600463 C 5.49333612 9.99093449 22.96284154 C 4.22762048 9.06548337 22.98819237 C 5.07465062 7.86922681 22.43244958 C 11.80135520 2.83385926 24.06809366 C 10.33506499 3.21578741 23.96640175 O 10.20133448 4.62194794 24.14475845 C 8.97366605 5.13494520 23.66231495 C 9.07431770 6.64943952 23.70024839 O 7.77962814 7.14255664 23.29822512 C 7.71694007 8.44016137 22.88540693 O 8.66716090 9.19993426 22.88087208 H 6.75770757 9.30509029 20.15131802 H 4.44405474 7.64323762 20.15353223 H 5.17645311 11.44826241 21.11031545 H 5.81928354 10.66045552 23.76313552 H 3.49675370 9.00767892 23.79833933 H 5.04526598 6.84223866 22.80360207 H 11.87357796 1.73673311 24.10811319 H 9.74700287 2.66819222 24.73009874 H 9.96026871 2.92422647 22.96818764 H 8.12246544 4.79162129 24.28111145 H 8.79441291 4.79803921 22.62429478 H 9.85022739 7.01457817 23.01576905 H 9.30804708 7.00744172 24.71319783 C 11.93032686 5.90423814 19.80635948 O 12.93444209 6.05175204 19.13398525 O 11.93560225 5.42842828 21.07984662 C 13.24885951 5.10601884 21.60502799 C 13.08481988 4.56790551 23.00280691 O 12.55445193 3.24284836 22.93279873 H 13.86801445 6.01480616 21.61031860 H 13.72929649 4.36817176 20.94808637 H 12.42216848 5.22841602 23.58020071 H 14.07867687 4.55116936 23.49060527 H 12.23478188 3.23315638 25.00252134 NAME = C23H16OS:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C23H16OS/c1-24-17-12-10-15(11-13-17)22-18-7-3-2-6-16(18)14-20-19-8-4-5-9-21(19)25-23(20)22/h2-14H,1H3 # SMILES : COc1ccc(cc1)c1c2ccccc2cc2c1sc1c2cccc1 # Smarts: Unknown # Reference code: PECQEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.57555758 39.65126635 44.40585520 C 43.15791302 42.08459260 47.54680569 C 42.28353953 41.55716274 45.28412041 C 43.32214533 42.31821911 44.70626517 H 43.36860414 42.40685814 43.61970286 C 42.19764493 41.42981738 46.71822360 C 41.31302153 40.90240005 44.47729595 H 41.38242077 41.00883797 43.39350653 C 40.23587968 40.00702137 46.44669239 C 40.31000796 40.14739013 45.04012732 C 41.15466498 40.63046407 47.26171330 H 41.09539654 40.51200800 48.34270481 O 43.04319537 41.75040356 53.20432990 C 43.09585583 42.00464194 49.02963175 C 43.00083688 41.87745985 51.84458312 C 42.05561327 42.63712487 51.14342028 H 41.27826767 43.19037320 51.66584363 C 42.11234425 42.69150821 49.74938674 H 41.37554757 43.28630587 49.20901832 C 42.05968801 42.44182692 53.96734784 H 42.27639169 42.20708853 55.01407752 H 41.04164283 42.09964044 53.72153465 H 42.12384406 43.53156054 53.81850890 S 45.42274125 43.70170530 47.76426813 C 44.26397801 42.94306853 45.50454463 C 44.16214014 42.81223246 46.92548599 C 45.39164254 43.77106220 45.12008643 C 46.10527882 44.24844123 46.24495219 C 45.82954344 44.13212116 43.83774457 H 45.29482500 43.77475787 42.95720982 C 47.22939056 45.06568271 46.10250460 H 47.77098698 45.42706451 46.97613268 C 47.64363264 45.41026380 44.81797916 H 48.51839410 46.04746393 44.68985281 C 46.94802690 44.94624511 43.69116869 H 47.28742307 45.22579845 42.69435068 C 44.03593612 41.24865910 49.75112730 H 44.80905685 40.70220737 49.21073479 C 43.99193240 41.18175789 51.13699365 H 44.71760561 40.59227389 51.69600433 NAME = C39H44O4:GW5000.v0 # Number of atoms: 87 # Common name: Unknown # InChI=1S/C39H44O4/c1-24(2)27-21-20-25(3)22-32(27)43-36(40)34-33-28-16-10-12-18-30(28)39(35(34)37(41)42-6,31-19-13-11-17-29(31)33)38(4,5)23-26-14-8-7-9-15-26/h7-19,24-25,27,32-33H,20-23H2,1-6H3/t25-,27+,32-,33-,39-/m1/s1 # SMILES : COC(=O)C1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]2c3c([C@]1(c1c2cccc1)C(Cc1ccccc1)(C)C)cccc3 # Smarts: Unknown # Reference code: PEFJIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.23244081 30.91802518 41.41464642 H 36.42584632 30.79314678 39.21524806 H 36.87444907 25.82923764 35.80244191 H 35.67721077 27.18484462 39.18363929 H 35.48740304 27.86505307 37.55510409 H 35.74669186 26.12158253 37.77148466 C 38.34127524 26.41236840 34.31738645 C 39.77458394 26.95200765 34.21014647 C 40.18706027 27.20899774 32.75977922 H 37.65256485 27.12801685 33.83431544 H 38.25426383 25.47168555 33.75212796 H 40.45184171 26.18379180 34.62651607 H 39.31008106 29.02850819 34.64106772 H 39.54147463 27.96985547 32.29562444 H 40.11013415 26.29431719 32.15543057 H 41.22375385 27.56773538 32.69442845 O 39.56246641 29.23422347 37.23748236 O 41.44591758 28.56693915 38.33264020 O 42.46059178 29.30210165 41.17638241 O 43.28657916 30.54169388 39.46278398 C 38.34015055 31.95588640 42.38470306 C 36.98309222 31.62292931 42.46472129 C 36.28669375 31.18415066 41.34264805 C 36.95208821 31.10695075 40.11781925 C 38.29829687 31.44491797 40.04869295 C 39.43032382 33.70444187 37.57299039 C 40.00428303 34.97855788 37.55822561 C 40.79172704 35.38266551 38.63158100 C 41.00945001 34.53259725 39.72278472 C 40.43727720 33.25998952 39.75392723 C 40.54080221 32.16289505 40.87145926 C 39.03308091 31.84358365 41.17580406 C 39.09628649 31.46252683 38.76857685 C 39.65386215 32.86512497 38.65635247 C 40.28977612 30.56371115 39.00701598 C 41.05611073 30.92420323 40.05803137 C 41.41017724 32.54337825 42.14255325 C 40.89688091 33.86425945 42.78592443 C 42.89471095 32.76091912 41.76549458 C 41.32518448 31.38420488 43.21654516 C 42.31873331 30.15392701 40.32204468 C 40.53530610 29.36253915 38.17744944 C 39.48528747 27.97622014 36.50913013 C 38.04002636 27.47295093 36.61399844 C 37.91154749 26.19180759 35.77107710 C 39.92339021 28.21694242 35.06884991 C 37.54818399 27.34251056 38.07983061 C 38.29925786 26.28996083 38.90622997 C 44.50520882 29.77566319 39.54328382 H 38.82173846 32.31043226 43.28842500 H 36.47422162 31.71194504 43.42432194 H 38.81499723 33.36159245 36.74019630 H 39.84063635 35.64470514 36.71150955 H 41.63275268 34.89473672 40.53210705 H 38.51007357 31.16387293 37.89781895 H 39.83581059 34.05719588 42.59758687 H 41.45051962 34.73891969 42.42985856 H 41.04920050 33.83415838 43.87102702 H 43.39315568 33.32067686 42.56667963 H 43.45223244 31.82702677 41.65677400 H 43.00893114 33.32244738 40.83254524 H 41.33370678 30.41717834 42.70293917 H 40.36605955 31.44341446 43.73759153 H 43.66669063 29.97990732 43.20430409 H 40.18026050 27.27472771 36.99254870 H 37.40457953 28.24508476 36.14041062 H 38.53029075 25.39401649 36.21370800 H 40.96679855 28.56574457 35.06320772 H 37.73883001 28.32091550 38.54909855 H 38.12072879 25.27183124 38.53130256 H 37.95918234 26.31614881 39.95036295 H 39.38380005 26.46158299 38.91656984 H 45.16985469 30.20976073 38.79179792 H 44.95021768 29.85541486 40.54364518 H 44.29645667 28.72253012 39.31940259 C 42.41257641 31.37388937 44.26662322 C 42.28597114 32.10686302 45.45670121 C 43.29395335 32.10390354 46.42191191 C 44.45110508 31.35013686 46.22313295 C 44.57900457 30.58799793 45.06047187 C 43.57042496 30.59774988 44.09729047 H 41.37406389 32.67597463 45.64422374 H 43.16841066 32.68293875 47.33729312 H 45.23849541 31.34227554 46.97687791 H 45.46630554 29.97310835 44.90612991 H 41.25113204 36.37099453 38.63152142 NAME = C9H8Cl4:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H8Cl4/c10-6(11)2-4-3-1-5-8(7(3)4)9(5,12)13/h2-5,7-8H,1H2/t3-,4+,5+,7-,8+/m0/s1 # SMILES : ClC(=C[C@@H]1[C@H]2[C@@H]1[C@H]1[C@@H](C2)C1(Cl)Cl)Cl # Smarts: Unknown # Reference code: BOYMIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.72960442 24.24299386 20.01287702 Cl 10.90918495 21.04032887 17.88826467 C 10.45688990 22.99839734 19.68475963 C 10.00965146 22.33369879 18.60932783 H 12.40448583 25.18331919 19.83937010 H 11.42302028 22.67114462 20.06932976 Cl 11.47929503 26.33162725 23.83569145 Cl 13.03578646 23.95161299 24.53874330 C 9.94940006 24.42155588 21.83749236 C 11.14419134 23.81806980 22.50877003 C 12.02543556 24.73336555 23.31237943 C 12.39521297 24.45613836 21.88084667 C 11.96064763 25.45116503 20.80909705 C 10.43654420 25.39255305 20.79064887 C 9.75140294 24.09408483 20.35933670 H 9.05949216 24.62344676 22.43280017 H 11.12878481 22.77047216 22.81054000 H 13.30430540 23.87615301 21.73037829 H 12.30024116 26.46893782 21.04872168 H 9.88809968 26.31252303 20.59853144 NAME = C15H27NO3:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C15H27NO3/c1-14(2,3)18-13-8-10-4-6-12-7-5-11(9-17)15(10,16-12)19-13/h10-13,16-17H,4-9H2,1-3H3/t10-,11+,12-,13+,15-/m1/s1 # SMILES : OC[C@@H]1CC[C@@H]2N[C@@]31O[C@@H](C[C@H]3CC2)OC(C)(C)C # Smarts: Unknown # Reference code: PENWUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.68296794 53.64120191 40.72277301 C 26.18009606 55.57239529 39.89957726 H 26.46687728 56.27214344 40.69942117 H 25.14868772 55.27264500 40.12871715 C 26.20394277 56.28808948 38.54294010 H 27.11629337 56.90175891 38.45392509 H 25.35891232 56.99000509 38.47646292 C 26.18724154 55.31451336 37.35101350 H 26.32498387 55.90455735 36.43193201 C 24.90444194 54.47860218 37.17122499 H 24.02680939 55.13502431 37.26791060 H 24.90836387 54.09541257 36.14270993 C 24.77259158 53.28290417 38.13561171 H 24.37115918 53.62116246 39.10119451 H 24.02820539 52.58028700 37.73246529 C 26.09469228 52.51945229 38.38432356 H 25.98581669 51.92133473 39.30423323 C 27.23193579 53.52697954 38.64144040 C 26.44280163 51.51532512 37.26966731 H 25.61284884 50.79593067 37.18079683 H 27.33889101 50.94834900 37.57657344 N 27.33078895 54.38028318 37.43484735 H 28.20923988 54.90138107 37.47886324 O 26.62972175 52.09208836 35.98070262 H 27.11322647 52.93365065 36.15376072 H 31.78881949 50.32940229 40.87804853 C 29.13644066 50.13776881 39.97615351 H 29.30042264 50.47313614 38.94620468 H 29.56824635 49.13328179 40.08797059 H 28.05354784 50.06888764 40.14114255 C 29.55347299 50.58335340 42.41686147 H 28.47996607 50.50824637 42.63286570 H 30.00384252 49.59034603 42.54394235 C 29.20916834 53.27134746 39.92680397 H 30.26316027 53.35770365 39.62441539 C 28.55479588 54.58641212 40.33467932 H 28.70226915 54.80006578 41.39869594 H 28.98121593 55.41770777 39.75293239 C 29.76878086 51.09828853 40.99195526 C 31.26619791 51.28107671 40.71423117 H 31.70192650 52.02875660 41.39087130 H 31.46544052 51.58195718 39.67737098 O 28.49712023 52.85254272 38.75134616 O 29.06771697 52.38055915 41.00758231 H 30.00344120 51.26881542 43.14660511 NAME = C9H9NS2:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H9NS2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1 # SMILES : S=C1NC[C@@H](S1)c1ccccc1 # Smarts: Unknown # Reference code: ZIVQAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.90982332 39.92827770 33.79768275 H 40.96568831 38.87660327 37.78231904 H 41.55159002 37.67423458 36.59378242 H 41.27811495 40.34909757 36.01482302 S 43.37989776 40.74450858 37.12946268 C 43.82831239 39.40746478 38.19283799 N 43.00574131 38.35249513 37.95499384 C 41.87870329 39.43556782 33.69637930 C 42.16946213 39.72920565 36.16960107 C 43.93656619 38.64782661 34.67911097 C 43.53397269 38.35271360 32.30940468 C 42.68866331 39.27089700 34.82691955 C 44.35144015 38.18862947 33.43056929 C 42.29653397 38.98138410 32.44438303 H 41.65565623 39.12431580 31.57441421 H 43.86565766 37.99884710 31.33351185 H 45.32417076 37.70722908 33.33058793 H 44.59474703 38.53544118 35.54055925 H 43.08755726 37.54803967 38.56860818 S 45.06481370 39.46738777 39.28172720 NAME = C28H34O8:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C28H34O8/c1-14(29)34-19-11-17-24(2,3)18(31)7-9-25(17,4)20-16(30)12-26(5)21(15-8-10-33-13-15)35-23(32)22-28(26,36-22)27(19,20)6/h7-10,13,16-17,19-22,30H,11-12H2,1-6H3/t16-,17-,19+,20+,21-,22+,25-,26-,27+,28+/m0/s1 # SMILES : CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(C[C@@H]2O)C)c1ccoc1)C # Smarts: Unknown # Reference code: PESVUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.92974102 24.31760210 20.76371363 H 10.92523648 23.99498587 22.49356517 C 13.45128391 24.18096754 21.19604870 H 13.11695415 24.03133267 20.16301168 H 12.77138075 24.65348151 23.90000111 C 13.45691019 22.86256845 21.90123026 C 12.70384691 21.77215809 21.56301924 H 11.98358232 21.58347744 20.77618489 O 12.93843717 20.73617197 22.41854060 H 14.34396950 27.78167026 20.09552391 C 11.04174217 27.98992038 19.67903266 H 10.36802695 28.85066186 19.69584618 H 10.49373537 27.13094522 19.28501453 H 11.85358210 28.22651605 18.98241061 O 13.00084974 26.19162270 19.56864122 C 8.84354471 27.87971360 23.89301195 H 8.57970974 26.82134235 23.95493065 C 8.44022025 28.69908425 24.87838657 H 7.85922224 28.32914471 25.72420808 C 8.61700096 30.15975074 24.81071229 C 9.71316847 30.72383860 23.88141116 C 10.43360794 29.57934901 23.10562166 H 11.10330441 29.12507121 23.85544529 C 11.34815752 30.07589703 21.98638806 H 10.77503307 30.41926757 21.11379665 H 11.93983744 30.94004261 22.31607104 C 12.32434240 28.98843672 21.54761943 H 12.95648492 29.37913491 20.73996022 C 11.61847535 27.69298039 21.08232240 C 10.55704996 27.26005754 22.15297027 H 11.14132156 27.09522020 23.06767929 C 9.55074421 28.37324323 22.64797866 C 9.97663287 25.85835444 21.87306984 H 9.34068002 25.57729257 22.72728045 C 12.53996252 25.28225159 21.83407622 C 12.66249290 26.53156556 20.93447697 C 14.01915709 26.78085543 20.38768133 C 13.02056496 25.52486432 23.28220692 H 12.58654684 26.40936909 23.75169711 C 8.41573779 28.73540184 21.65597750 H 7.74543469 27.87842893 21.49155971 H 8.77470108 29.07545195 20.68067565 H 7.77510165 29.51654381 22.07812979 C 10.73554573 31.38211855 24.84212419 H 10.25056273 32.18094169 25.41532549 H 11.57437405 31.81823964 24.28331852 H 11.14385342 30.64887284 25.55149803 C 9.10834109 31.83189014 22.99624572 H 8.43039621 31.44540054 22.22682071 H 9.89938707 32.40167847 22.49166468 H 8.54012034 32.52563951 23.62708027 O 9.18974529 25.73738876 20.67255237 H 8.43985459 26.34815905 20.73544164 O 13.20359176 28.65390263 22.65965505 O 7.91856548 30.90331909 25.49173208 C 14.22877000 22.46157194 23.04548029 H 14.97063564 23.05088975 23.57069763 C 13.87730822 21.17378872 23.31254978 H 14.19046095 20.45154096 24.05580044 O 14.84934099 24.61857213 21.15823613 C 15.14459365 25.90658619 20.85237138 H 14.10810158 25.66305186 23.31784501 C 14.41006580 29.29879628 22.69849242 C 15.29094713 28.71743842 23.76896567 H 15.92921828 27.95366156 23.29994863 H 14.70899155 28.24372605 24.56587476 H 15.94184313 29.49825731 24.17384376 O 16.27356647 26.32520913 20.99694025 O 14.72098629 30.18743275 21.93442185 NAME = C36H52Si5:GW5000.v0 # Number of atoms: 93 # Common name: Unknown # InChI=1S/C36H52Si5/c1-37(2,3)33-25-17-13-14-18-26(25)34(38(4,5)6)30-22-41(21-29(30)33)23-31-32(24-41)36(40(10,11)12)28-20-16-15-19-27(28)35(31)39(7,8)9/h13-20H,21-24H2,1-12H3 # SMILES : C[Si](c1c2C[Si]3(Cc2c(c2c1cccc2)[Si](C)(C)C)Cc1c(C3)c(c2c(c1[Si](C)(C)C)cccc2)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: PEXFIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.27009377 37.65721466 31.19352045 C 21.13893479 35.75994203 32.91537185 C 20.47917467 36.96501778 33.57322500 C 20.03775371 37.98597630 32.65543621 C 19.54242636 39.20822174 33.10308144 C 19.69591774 39.50059437 34.50049449 C 20.10076632 38.46863551 35.42116301 C 20.38947454 37.14130259 34.95188280 C 19.53865700 40.81933498 35.00439344 C 17.70168112 39.43526809 30.56462666 C 19.91860321 41.53380702 31.05698349 C 17.32932191 41.44353032 32.74031782 C 21.29081776 35.56725039 25.93080583 C 20.10641975 34.02057234 35.37727838 H 19.46429193 37.04115668 30.76101333 H 20.39091017 38.54370215 30.56439776 H 19.29033366 41.61833712 34.31078811 H 20.41328595 34.98898940 32.60661883 H 21.75524258 35.28167240 29.18019578 H 17.15595707 38.58931093 31.00498168 H 16.95995293 40.11169881 30.11635143 H 18.32962859 39.04955065 29.75434899 H 20.67167078 40.96400798 30.49555053 H 19.41980871 42.21771737 30.35541364 H 20.45167896 42.13898091 31.80287057 H 16.79789839 40.87092468 33.51240034 H 17.71444723 42.35792801 33.20776421 H 16.59280527 41.75033031 31.98388347 H 20.99070469 36.49448073 25.42429737 H 20.58377214 35.39713263 26.75472238 H 21.18380572 34.73789543 25.21711666 H 19.16653186 34.09538734 34.81324457 H 20.87332454 33.61314896 34.70956365 Si 20.57248378 35.67614936 36.16965025 C 20.29815210 38.83004712 36.78099363 C 20.12398157 40.11962356 37.23412186 C 19.74257069 41.13066488 36.33107226 C 19.35824219 35.84509787 37.61789737 H 20.64326475 38.07373830 37.48159247 H 20.30623415 40.35891922 38.28183199 H 19.63002362 42.15929967 36.67374785 H 19.95007004 33.29160672 36.18559810 H 18.40904130 36.28963044 37.28938969 H 19.14057241 34.84393517 38.01618898 H 19.73804026 36.45245878 38.44801136 Si 21.81751472 36.60302545 31.37179376 Si 24.97402288 40.39656314 30.85782680 Si 23.06255372 35.67614189 26.57393879 C 23.36494073 37.65720720 31.55006678 C 22.49609184 35.75993927 29.82821565 C 23.15585599 36.96501294 29.17036259 C 23.59727852 37.98597096 30.08815113 C 24.09260636 39.20821655 29.64050634 C 23.93911680 39.50058860 28.24309307 C 23.53426928 38.46862911 27.32242443 C 23.24555884 37.14129677 27.79170482 C 23.33688750 38.83003960 25.96259291 C 23.51106093 40.11961545 25.50946388 C 23.89246998 41.13065728 26.41251361 C 24.09637955 40.81932874 27.73919349 C 25.93337348 39.43524695 32.17893985 C 23.71642222 41.53377310 31.68663881 C 26.30568482 41.44355584 30.00328050 C 23.52861715 34.02056647 27.36631446 C 24.27679961 35.84508868 25.12569506 H 24.17074072 37.04114327 31.98256890 H 23.24413110 38.54369310 32.17919285 H 22.99177594 38.07373045 25.26199384 H 23.32881180 40.35891018 24.46175284 H 24.00501921 42.15929165 26.06983738 H 24.34470208 41.61833118 28.43279885 H 23.22173790 34.98898439 30.13696959 H 21.87978283 35.28167320 33.56339155 H 26.47910438 38.58930674 31.73856088 H 26.67509704 40.11167867 32.62722132 H 25.30544087 39.04950277 32.98921598 H 22.96336040 40.96396193 32.24806759 H 24.21521814 42.21767524 32.38821619 H 23.18333990 42.13895708 30.94076448 H 26.83709032 40.87098696 29.23117288 H 25.92054490 42.35795758 29.53587908 H 27.04221742 41.75033628 30.75970001 H 24.46850399 34.09538297 27.93034987 H 22.76171148 33.61314324 28.03402824 H 23.68496915 33.29159988 26.55799602 H 25.22599995 36.28962089 25.45420473 H 24.49446980 34.84392532 24.72740521 H 23.89700416 36.45244881 24.29557930 C 22.34422189 35.56725951 36.81277777 H 22.64433722 36.49449048 37.31928365 H 23.05126497 35.39713943 35.98885954 H 22.45123532 34.73790579 37.52646820 NAME = C9H9N3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2 # SMILES : Nc1ccc(cc1)n1cncc1 # Smarts: Unknown # Reference code: MUFCAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 38.49047732 36.21768893 16.48595662 C 35.97036319 36.75457370 22.33025287 C 36.27252132 35.54495905 21.67996059 H 36.16374727 34.60161325 22.21696193 C 36.68247341 35.53180554 20.35145310 H 36.88180206 34.58303656 19.85428453 C 36.82132318 36.72809320 19.64030729 C 36.52999970 37.93762467 20.27965728 H 36.65759798 38.87598117 19.74082895 C 36.10148120 37.95070828 21.60173942 H 35.87576387 38.90327952 22.08329844 C 38.32760281 36.00713737 17.77767530 H 38.95436410 35.38529616 18.40881894 C 37.49097368 37.09761306 16.13529422 H 37.37329261 37.44447121 15.11398800 C 36.72374432 37.42255598 17.22957860 H 35.84564200 38.04426462 17.35249882 N 35.49208150 36.76320804 23.63678525 H 35.59506707 37.63545059 24.14278607 H 35.72707635 35.95569298 24.20256548 NAME = C36H31N2P3:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C36H31N2P3/c1-7-19-31(20-8-1)39(32-21-9-2-10-22-32)37-38(40(33-23-11-3-12-24-33)34-25-13-4-14-26-34)41(35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30,37H # SMILES : c1ccc(cc1)P(c1ccccc1)NN(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: PIZMAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.71107339 35.07228924 39.97875245 C 20.57573743 36.21164044 41.42180247 H 19.93825496 36.67840802 40.67000135 C 16.65355597 36.96279510 46.38616465 C 17.12275009 35.82907324 45.71749365 H 16.42835851 35.04206697 45.42167760 C 20.39629320 36.51803568 42.76990478 H 19.61460505 37.21969222 43.06444763 C 18.91201641 37.83447593 46.46627927 C 17.55298643 37.96185272 46.76022392 H 17.19743800 38.84855799 47.28612114 H 15.59271086 37.06433604 46.61514904 H 23.09019428 37.59337303 42.82003041 C 22.37583263 34.70579607 42.00062147 H 23.15225361 33.99912351 41.70727242 C 24.87896261 36.81237100 44.96982832 C 24.67366592 35.82716549 45.95012829 H 24.15692390 36.07816277 46.87414400 N 21.75946540 38.05468636 45.44590589 P 21.19349177 36.43583402 45.52935542 C 25.11437207 34.52011299 45.74863056 H 24.93525714 33.77025640 46.51955536 C 25.77492998 34.17172154 44.56825713 H 26.11620076 33.14854993 44.41047318 C 25.99790127 35.14610341 43.59370564 H 26.51497102 34.88766554 42.66911236 C 25.56026389 36.45539694 43.79459413 H 25.74729494 37.20294093 43.02375478 C 23.86076545 38.06339282 48.71431551 C 23.35026105 36.94325335 49.38827169 H 22.27410413 36.76300743 49.37995345 C 24.20432451 36.05486108 50.04402734 H 23.79391334 35.18600666 50.55882287 C 25.58109461 36.28204937 50.03681131 H 26.25228633 35.58830462 50.54345442 C 26.09895215 37.40188194 49.38070022 H 27.17452216 37.57995732 49.37211737 C 25.24670878 38.28938658 48.72538137 H 25.66057330 39.15010347 48.20149213 C 19.39027467 36.70664660 45.78416681 C 18.47859781 35.70037397 45.42153354 H 18.82991189 34.81252557 44.89313374 C 21.21479909 35.93160279 43.74973953 C 22.19683955 35.01415532 43.35040235 H 22.83972994 34.55599094 44.10128726 C 23.38104061 38.63439774 42.69921274 C 23.05517495 39.30344542 41.51957805 H 22.49854438 38.77743187 40.74353426 C 23.43894907 40.63401293 41.33708683 H 23.18509748 41.15448342 40.41331327 C 24.15605897 41.29354964 42.33735525 H 24.46871804 42.32837857 42.19562014 P 24.49010985 38.56397762 45.36366317 N 22.91231877 38.49859932 46.11958575 P 22.62284072 39.03512154 47.75509235 H 21.44503229 38.69248643 44.71508394 C 24.08866718 39.29186219 43.71951401 C 24.47862530 40.62575209 43.51941291 H 25.03577599 41.14034965 44.30358333 C 23.30173155 40.74197580 47.78903508 C 23.10323829 41.58725315 46.68587694 H 22.65716193 41.19010767 45.77410968 C 23.47931672 42.92821768 46.73644556 H 23.32773480 43.56332501 45.86297846 C 24.04604048 43.45602583 47.89868016 H 24.34298253 44.50392088 47.93841903 C 24.22458781 42.63185110 49.01106398 H 24.66177303 43.03464931 49.92514713 C 23.85216871 41.28811817 48.96006514 H 23.99951470 40.65914258 49.83846291 H 19.61321009 38.61039441 46.77431325 NAME = C18H23NO3(4):GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H23NO3/c1-12-9-13-11-18(21-7-8-22-18)14-3-2-6-19-15(10-12)17(13,14)5-4-16(19)20/h2-3,10,12-14H,4-9,11H2,1H3/t12-,13+,14+,17+/m1/s1 # SMILES : C[C@@H]1C[C@H]2CC3([C@@H]4[C@]52C(=C1)N(CC=C4)C(=O)CC5)OCCO3 # Smarts: Unknown # Reference code: POBNIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.22447431 51.88421288 50.80866847 H 44.29398545 49.78166493 49.30005953 C 44.17563302 53.48967977 52.98617535 H 43.15019910 53.27472183 52.65483567 H 44.55506093 54.32641999 52.38179687 H 44.12768666 53.82236792 54.03223952 H 45.62116107 49.06041497 48.37561801 H 48.47465493 49.02926997 50.99796213 C 48.15380737 49.13482627 53.16184377 C 45.53716395 48.46581709 50.44823656 H 44.79832828 47.65940558 50.45011645 C 46.47225623 48.43813727 51.40995762 H 46.41394632 47.59773245 52.10532344 C 49.21858468 47.11450422 53.30169734 H 49.02845550 46.47429481 52.42494877 H 49.51183518 46.48269352 54.14925314 C 50.24341261 48.22904753 52.98184105 H 51.13701360 48.19537405 53.61691600 H 50.55856333 48.19499662 51.92506498 O 48.03048767 47.82211455 53.67859607 C 47.32271892 50.80385964 48.76569956 H 49.16136750 51.86786787 48.66846779 O 47.50680315 50.16978179 47.73007658 C 48.27851628 51.84390236 49.31481937 H 47.78065912 52.82293740 49.23746945 C 48.64650366 51.57841865 50.79113644 H 48.90034061 52.53677267 51.26511381 H 49.54442126 50.94966197 50.85899655 C 47.49756949 50.91453936 51.60031510 C 47.66725018 49.33236074 51.68454822 C 47.34926641 50.15584468 53.94302316 H 47.72844170 50.27422344 54.96493522 H 46.30686686 49.80697725 53.99044068 C 47.49854574 51.41484983 53.08334915 H 48.50395110 51.81059635 53.28894278 C 46.49735295 52.54146056 53.34710230 H 46.47462110 52.76719683 54.42471921 H 46.85689426 53.45715187 52.84783402 C 45.07812566 52.25851229 52.83965522 C 45.12637107 51.77720205 51.41689360 C 45.35162610 49.47742418 49.35841351 C 46.20821828 51.20156148 50.87962480 N 46.20295554 50.64518333 49.56355128 O 49.54931535 49.44299081 53.27311985 NAME = C21H23ClO2S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C21H23ClO2S/c1-14(2)18-20(4,19(23)16-8-6-5-7-9-16)21(18,22)25(24)17-12-10-15(3)11-13-17/h5-14,18H,1-4H3/t18-,20+,21+,25-/m1/s1 # SMILES : CC([C@H]1[C@]([C@]1(C)C(=O)c1ccccc1)(Cl)[S@](=O)c1ccc(cc1)C)C # Smarts: Unknown # Reference code: POBSIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.88848193 25.89112964 26.16389671 C 17.73108671 25.42249247 24.03494166 C 15.88827877 25.03449998 25.91547135 H 15.18881917 24.87780262 25.07997583 C 15.20527793 25.92670606 26.95949385 C 16.24147496 23.65532074 26.48744404 H 15.33927281 23.14474676 26.85144421 H 16.71516961 23.01512595 25.73221996 H 15.12916247 26.48841873 23.62621114 Cl 16.90207435 24.38703066 22.86741355 H 14.29666157 25.44679142 27.34821560 H 15.87450321 26.11917142 27.81061730 H 16.93982529 23.74546881 27.33208177 C 17.15992958 26.80884975 24.33512868 H 14.92171225 26.89941758 26.53706213 C 15.88483948 27.27990466 23.65667337 H 16.06983216 27.60935070 22.62741107 H 15.46601256 28.12999111 24.21201042 C 18.14687470 27.94870172 24.61465937 C 18.66763027 28.74731684 23.46673029 C 18.68379567 28.26018718 22.14993023 H 18.31410612 27.26181786 21.92219954 O 18.45044600 28.22277856 25.76829487 C 19.67676235 23.60990058 24.70591253 C 19.84124942 23.51629205 26.08810930 H 19.91132520 24.41868426 26.69647780 C 19.91192313 22.25816743 26.68302757 C 19.83983378 21.08922073 25.91253030 C 19.70354279 21.21522818 24.52128036 H 19.65538635 20.31600036 23.90479202 C 19.62857085 22.46500698 23.91170205 H 19.53774735 22.56801012 22.83086645 C 19.94865030 19.73292648 26.55563064 H 19.59554356 19.74960878 27.59432176 H 19.36769982 18.98042142 26.00731052 H 20.99428579 19.38934702 26.57063879 O 19.96216692 25.11446664 22.51062783 S 19.58015671 25.24616212 23.94824478 H 20.03162396 22.18253866 27.76489202 C 19.22626341 29.03258900 21.12475231 H 19.25649667 28.63662071 20.11022898 C 19.73666807 30.30230312 21.39876207 H 20.15379625 30.90696041 20.59324514 C 19.71998991 30.79644890 22.70722267 H 20.12029385 31.78721524 22.92186236 C 19.19832694 30.02010176 23.73559960 H 19.19028742 30.37736636 24.76467931 NAME = C7H10Cl3NO2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C7H10Cl3NO2/c1-6(8)3-7(9,10)5(13-2)11-4(6)12/h5H,3H2,1-2H3,(H,11,12)/t5-,6-/m0/s1 # SMILES : CO[C@@H]1NC(=O)[C@@](CC1(Cl)Cl)(C)Cl # Smarts: Unknown # Reference code: ZIZTAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.26945993 22.93073084 24.22605422 H 25.17739064 24.32793954 23.97934021 Cl 26.17025188 27.80639194 27.58232047 Cl 25.49982961 25.04578146 28.18365833 O 26.57845575 24.45225542 25.52865711 N 27.38786691 26.63462673 25.00326974 C 28.05234825 25.76479211 27.63039902 C 26.61641864 26.09933988 27.24493487 C 26.42127339 25.84525067 25.73405877 H 27.15374043 26.92660161 24.05863600 H 28.13570071 24.67495124 27.51482571 H 28.22807100 26.00076268 28.68558743 H 25.41336250 26.16992624 25.42627734 H 26.89590623 24.41430506 23.45135099 Cl 29.63597137 28.01409761 27.49595709 O 29.52488851 27.18319463 24.48634418 C 28.72194240 26.77042127 25.30743625 C 29.14626079 26.41296281 26.75589034 C 30.38760226 25.52788125 26.70779030 H 30.13791841 24.57052486 26.22748573 H 31.17414393 26.01791378 26.12554738 H 30.75311976 25.32958749 27.72271190 NAME = C46H34O4:GW5000.v0 # Number of atoms: 84 # Common name: Unknown # InChI=1S/C46H34O4/c1-49-39-27-23-37(24-28-39)45(47)35-19-15-33(16-20-35)43-9-5-3-7-41(43)31-11-13-32(14-12-31)42-8-4-6-10-44(42)34-17-21-36(22-18-34)46(48)38-25-29-40(50-2)30-26-38/h3-30H,1-2H3 # SMILES : COc1ccc(cc1)C(=O)c1ccc(cc1)c1ccccc1c1ccc(cc1)c1ccccc1c1ccc(cc1)C(=O)c1ccc(cc1)OC # Smarts: Unknown # Reference code: PORROE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.40495598 46.59397001 54.29945664 C 49.35282300 56.29890163 54.57900376 C 48.37014760 56.62135937 53.62936518 C 48.58653314 52.77544967 55.75058367 C 48.43503202 54.11508911 55.40001563 C 49.04574755 49.71572119 55.91550132 C 49.03300315 48.57856567 56.74622181 C 48.12161802 47.55860211 56.54550300 C 47.20505867 47.63320973 55.48088020 C 47.21826816 48.74520492 54.62736846 C 48.12895524 49.77587419 54.85752923 H 44.72127310 47.45304146 54.38384290 H 44.83441741 45.66557247 54.39773219 H 45.90102098 46.61459230 53.31662200 H 47.76323872 55.81783420 53.21087318 H 47.72454663 52.21353112 56.10957619 H 47.45700370 54.58911502 55.48914873 H 48.09534476 46.68396657 57.19440995 H 46.53426678 48.81524860 53.78458807 H 48.14084847 50.62756561 54.17823238 O 51.14212346 50.47000093 56.71566511 C 50.08633890 50.75593694 56.14978180 C 49.53080519 54.87720707 54.96708127 C 50.78968400 54.25305800 54.90012882 C 50.94646962 52.92498942 55.27010866 C 49.84647284 52.16241172 55.69286108 H 51.65227433 54.82431414 54.55923220 H 51.92744788 52.45194586 55.23958719 C 53.12933253 56.67165851 58.17452661 C 51.80851523 56.22792519 58.34243038 C 50.85022485 56.43707247 57.35639387 C 54.14643454 56.42979557 59.22803887 C 54.33899059 55.11908275 59.69275117 H 51.52493434 55.73105071 59.27070838 H 49.82939931 56.09254474 57.51830552 H 53.73031891 54.31961360 59.26925226 H 49.76148752 48.52113186 57.55430134 C 48.18782350 57.92874339 53.18551835 C 48.99585724 58.94699721 53.69141536 H 47.42345951 58.14883852 52.44045305 H 48.86376752 59.97534631 53.35562446 C 51.17763332 57.09433864 56.16077809 C 52.49845058 57.53807209 55.99287437 C 53.45674096 57.32892479 56.97891089 C 50.16053122 57.33620204 55.10726599 C 49.96797557 58.64691545 54.64255509 H 52.78203155 58.03494648 55.06459634 H 54.47756652 57.67345250 56.81699923 H 50.57664827 59.44638366 55.06605429 H 54.54546433 65.24486569 56.78101144 O 53.16482562 63.29600410 57.61966747 C 54.22061613 63.01006394 58.18553740 C 54.77615714 58.88879116 59.36822409 C 53.51727798 59.51293885 59.43518203 C 53.36049017 60.84100836 59.06520654 C 54.46048487 61.60358759 58.64245145 H 52.65468961 58.94168137 59.77608141 H 52.37951184 61.31405139 59.09573305 C 56.11914109 55.83725726 61.14978886 C 55.31110829 54.81900257 60.64389212 H 56.88350447 55.61716350 61.89485519 H 55.44319683 53.79065403 60.97968519 O 57.95201546 67.18909869 58.97223436 C 58.90200160 67.17203595 60.03584330 C 54.95414150 57.46709680 59.75630113 C 55.93681627 57.14464080 60.70594089 C 55.72042448 60.99055016 58.58472097 C 55.87192831 59.65091066 58.93528745 C 55.26121145 64.05027783 58.41980942 C 55.27395185 65.18743281 57.58908818 C 56.18533676 66.20739739 57.78980312 C 57.10189936 66.13279167 58.85442326 C 57.08869537 65.02079593 59.70793433 C 56.17800878 63.99012534 59.47777709 H 59.58568603 66.31296594 59.95145543 H 59.47253798 68.10043469 59.93756656 H 58.40593888 67.15141250 61.01867908 H 56.54372448 57.94816691 61.12443208 H 56.58240908 61.55247042 58.22572657 H 56.84995634 59.17688520 58.84614864 H 56.21160652 67.08203282 57.14089587 H 57.77270014 64.95075318 60.55071206 H 56.16611987 63.13843365 60.15707366 NAME = C37H34N2O3Si:GW5000.v0 # Number of atoms: 77 # Common name: Unknown # InChI=1S/C37H34N2O3Si/c1-37(2,3)36-39-33-23-15-14-22-32(33)38-35(27-16-8-5-9-17-27)31-25-24-28(40-4)26-34(31)41-43(42-36,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-26H,1-4H3/b38-35-,39-36- # SMILES : COc1ccc2c(c1)O[Si](O/C(=N\c1c(/N=C\2/c2ccccc2)cccc1)/C(C)(C)C)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: POSMOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.12558258 27.40482830 36.29650772 H 31.59284341 26.41475175 36.41678915 H 30.89228672 27.56827668 35.23990522 C 32.47564718 28.48216702 37.94637474 C 32.12346574 27.55957590 38.94140131 H 31.44811355 26.73223592 38.73900121 C 32.65669628 27.71435604 40.21749780 H 32.38356397 26.99560344 40.99027609 C 31.45229359 28.83948155 45.29106768 H 30.78706334 28.88384263 46.15358571 C 31.02376418 29.31108785 44.04947037 H 30.02625178 29.73677353 43.93863375 C 31.87158301 29.24646298 42.94444044 H 31.53715035 29.63020382 41.98172739 H 30.19538634 27.44431175 36.88498836 C 32.25679505 32.62841486 42.14849737 C 30.91252979 32.99364713 42.22942549 H 30.41563956 33.02102803 43.19956818 C 30.20542215 33.31638584 41.07001513 H 29.15484749 33.60140089 41.13231667 C 30.84444470 33.27240150 39.82843742 H 30.29395840 33.52160794 38.92109335 C 32.18733189 32.90536489 39.75079416 H 32.67478364 32.86884976 38.77457879 Si 34.68236281 32.02022452 40.73943440 O 34.74138394 30.70332837 39.72915064 O 35.13831310 31.68037892 42.29997845 N 35.37658326 28.83612275 42.23097827 N 37.31905341 30.81367363 42.56076796 C 33.87874564 29.66468477 39.53256133 C 33.34699818 29.53096550 38.25340813 H 33.61351306 30.25588043 37.48678477 C 33.55098071 28.74168942 40.55195169 C 34.12283570 28.76374148 41.93097903 C 33.16994023 28.72807126 43.07125938 C 33.59213930 28.25796298 44.32557596 H 34.60501113 27.86816910 44.41731356 C 32.73937065 28.30805817 45.42337229 H 33.07766987 27.93412345 46.38996615 C 36.40712233 28.90709095 41.30185523 C 36.59259954 27.97011917 40.27111326 H 35.87187754 27.16007003 40.16459197 C 37.67720578 28.06402340 39.40553072 H 37.80443379 27.32390066 38.61573904 C 38.60414922 29.10080310 39.55777481 H 39.45485663 29.18026261 38.88108130 C 38.45866363 30.01565770 40.59539627 H 39.18716174 30.81102890 40.74949674 C 37.36903642 29.94464454 41.47700180 C 36.32442416 31.49878972 42.95875308 C 36.32780130 32.20587440 44.30945628 C 35.96163906 33.69204742 44.11686837 H 34.95075047 33.81185885 43.70839614 H 36.66676935 34.18777788 43.43540990 H 36.00046958 34.21258498 45.08355978 C 35.26710142 31.50864390 45.19258647 H 35.21639266 32.00114714 46.17370401 H 35.52346746 30.45281777 45.34640099 H 34.27039653 31.54406990 44.73611306 C 37.70545372 32.09205379 44.97313832 H 37.68049256 32.57606991 45.95968638 H 38.48111759 32.57755858 44.36755737 H 37.99798601 31.04378969 45.10389495 C 32.91428814 32.57712761 40.90897582 H 32.79785512 32.35994211 43.05520050 C 35.86661800 33.23992898 39.99038955 C 36.85855145 32.84400107 39.07793998 H 36.91761509 31.80226646 38.76289486 C 37.77612802 33.77049851 38.58189047 H 38.54384951 33.44929185 37.87742288 C 37.71341287 35.10512437 38.98753934 C 35.81379032 34.58720892 40.38699504 H 35.04687497 34.91804860 41.09017757 H 38.43106278 35.82814088 38.59888026 C 36.72939134 35.51462637 39.89003198 H 36.67570013 36.55690041 40.20529711 NAME = C14H12Br2O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H12Br2O/c15-13-7-3-1-5-11(13)9-17-10-12-6-2-4-8-14(12)16/h1-8H,9-10H2 # SMILES : Brc1ccccc1COCc1ccccc1Br # Smarts: Unknown # Reference code: BRBZET10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.33998403 25.35097610 19.76445111 C 7.80835561 26.48155246 20.64028280 C 9.17948500 28.46251976 20.99854544 C 8.74787286 27.41528883 20.18574424 C 7.55426213 24.35527855 17.65579411 C 8.27149922 24.42280141 16.33457511 C 7.99092214 23.51235916 15.30759210 C 8.64271256 23.55670446 14.07780316 C 9.60920788 24.53741101 13.85362982 C 9.90992231 25.45641881 14.85814531 C 9.24638009 25.39612529 16.08278006 O 7.99286904 25.39737897 18.50857933 H 7.53728701 24.38243292 20.26523674 H 6.24170172 25.41306872 19.62959576 H 9.13506572 27.30369828 19.17535728 H 6.46073792 24.42679031 17.49223294 H 7.73389238 23.36926696 18.12898211 H 8.39422115 22.83032969 13.30634282 H 10.12208690 24.57666186 12.89305037 H 10.66412773 26.22461845 14.69013534 H 9.47554358 26.10916792 16.87164884 Br 6.02961279 25.40843791 22.63608186 C 7.31936706 26.64267603 21.94306698 C 7.73829974 27.68197478 22.76983473 H 9.91135985 29.17456602 20.61836321 C 8.67594756 28.59761241 22.29169565 H 7.33309761 27.77092812 23.77602474 H 9.00725677 29.41263111 22.93456572 NAME = C15H13N3O5:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H13N3O5/c1-23-14-5-3-2-4-12(14)15(20)17-16-9-10-8-11(19)6-7-13(10)18(21)22/h2-9,19H,1H3,(H,17,20)/b16-9+ # SMILES : COc1ccccc1C(=O)N/N=C/c1cc(O)ccc1N(=O)=O # Smarts: Unknown # Reference code: PUGWIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.15455783 36.41962540 34.87038235 H 39.01567516 35.52857868 34.24075111 H 39.98003147 36.24807354 35.56782736 H 38.23441084 36.62501742 35.43660960 O 40.60878717 40.92752583 31.81444446 O 39.54434784 37.55103858 34.08878342 N 42.44490153 40.10591142 33.66272853 N 41.28169615 39.47459018 33.45313965 C 43.22482446 39.60126647 34.56393070 H 42.95049528 38.71502559 35.14377409 C 40.37933138 39.94392062 32.50275222 C 39.09924618 39.15681344 32.37101028 C 38.69287384 38.02266353 33.11897830 C 37.45749905 37.41627444 32.86304673 C 36.61674279 37.91963255 31.87167018 H 35.65935808 37.43169606 31.68892882 C 36.99808448 39.03310486 31.12525224 H 36.34566185 39.43069515 30.34943657 C 38.22484619 39.63289937 31.38315014 H 38.55811780 40.50585601 30.82337433 H 41.02280999 38.64428435 33.99790277 O 44.00485549 38.41397612 36.97618645 O 46.50301438 42.99958230 33.36839809 H 45.78566305 43.20543667 32.74593818 C 44.51622218 40.23778198 34.81951908 C 45.44953798 39.81600257 35.79924599 C 46.69812970 40.43925496 35.92262556 C 47.04309937 41.50641539 35.11597436 H 48.00300840 42.00851412 35.21995539 C 46.12763662 41.94754817 34.14534194 C 44.89864677 41.31253855 33.99863835 H 44.19304037 41.63020939 33.22902746 O 46.15357686 38.18112161 37.27962417 N 45.18264535 38.72616668 36.74418436 H 47.38266606 40.06771204 36.68102563 NAME = C21H11F4N3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C21H11F4N3/c22-14-5-2-6-15(23)13(14)11-28-18-9-1-4-12(10-26)20(18)27-21(28)19-16(24)7-3-8-17(19)25/h1-9H,11H2 # SMILES : N#Cc1cccc2c1nc(n2Cc1c(F)cccc1F)c1c(F)cccc1F # Smarts: Unknown # Reference code: PUMYEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.95194222 21.94089365 24.79093183 C 5.62379358 21.10632218 23.72328384 C 6.40426961 19.98922667 23.42479873 C 7.51942177 19.73507152 24.20975203 H 5.35616264 22.81478775 25.04499610 H 4.74574108 21.32629309 23.11804554 N 15.04403262 19.44100592 22.03072967 F 8.27858269 18.64892408 23.93313964 C 11.28275820 19.22376870 25.14355239 C 11.37928526 17.99911437 25.80365171 C 12.44850522 17.17543245 25.45384993 C 13.38753471 17.55583493 24.48419643 C 13.28884052 18.78569912 23.81809043 C 12.21210915 19.63322742 24.15399277 C 14.24651321 19.16051368 22.83230000 H 12.56040599 16.21022974 25.94551734 H 14.21164823 16.88955475 24.23656246 H 10.66024202 17.68503701 26.55946639 H 9.11330350 19.31088540 26.55927990 N 10.37482650 20.26315597 25.23029364 N 11.87824658 20.86920609 23.65443631 F 10.68060649 23.29021574 26.22000237 F 9.33378879 21.75917607 21.96741398 C 10.78821681 21.21607283 24.31128332 C 9.17304339 20.28866667 26.06503753 C 7.91322776 20.54996172 25.27703992 C 7.08009457 21.64106731 25.54199892 C 10.05821113 22.47696109 24.09532835 C 10.02483589 23.49602566 25.05324534 C 9.35050956 24.69383216 24.86507924 C 8.67154339 24.88861636 23.66263778 C 8.66865299 23.90590232 22.67249586 C 9.36001104 22.72521639 22.90562541 H 9.36422900 25.44711306 25.64955927 H 8.13554400 25.82158307 23.49446717 H 8.13908287 24.03781483 21.73150605 F 7.39877019 22.45415251 26.57979463 H 9.28278671 21.04529083 26.85100818 NAME = C23H20O4(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H20O4/c1-16-24-22-20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)23(25-22,27-26-16)18-12-6-3-7-13-18/h2-16,21-22H,1H3/t16-,21+,22-,23-/m1/s1 # SMILES : C[C@H]1OO[C@]2(O[C@@H](O1)c1ccccc1[C@@H]2c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: PUPLAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.34133884 39.25641145 43.09349456 C 44.42349314 44.02555111 40.03314392 C 43.54922736 44.93297205 39.43532922 H 43.35741100 44.87296955 38.36391077 C 42.91773473 45.90981422 40.20677724 H 42.23536515 46.61997088 39.73955269 C 43.16080372 45.96950702 41.57989949 H 42.67006776 46.72847494 42.18923138 C 44.03402820 45.06297888 42.17948998 C 45.27258241 40.12259581 42.70711917 H 46.28296423 39.85613748 42.35400501 C 44.35136999 38.92657389 42.82192306 O 45.34889867 40.72648323 43.99326028 H 47.93161045 40.37767304 45.17452570 H 50.36524742 40.26855882 44.67158169 H 44.72439454 38.25636272 43.60452319 O 45.76961943 41.88760052 41.31944509 O 44.68889527 40.98548100 41.73355036 C 45.68976319 43.14753412 42.02258222 C 49.42914217 42.63629051 42.41204798 H 49.84566891 43.27517272 41.63175641 C 48.05733520 42.70031416 42.68347793 C 47.16979386 43.63005055 41.88015085 H 47.42716644 43.51597482 40.81624748 C 47.32984448 45.09478869 42.24229945 C 47.29117809 46.06899621 41.23711263 H 47.17008157 45.75999731 40.19802585 C 47.37946847 47.42393540 41.55217666 H 47.34360128 48.16796838 40.75645764 C 47.50923058 47.82496693 42.88272364 H 47.57784164 48.88373844 43.13221223 C 44.67137075 44.08599543 41.40787545 H 44.90861758 43.25373098 39.43693173 O 45.35946239 42.98660989 43.38267783 C 46.05865247 41.96241443 44.06967281 H 45.96613065 42.23259674 45.13055900 C 47.52478669 41.88305040 43.68909668 C 48.36098027 41.01248246 44.39820685 C 49.72235771 40.95042028 44.11545106 C 50.25878456 41.77053173 43.11904721 H 51.32400276 41.73166766 42.89174293 C 47.55733568 46.86125709 43.89134391 H 47.66564221 47.16532977 44.93261796 C 47.47175582 45.50605085 43.57308010 H 47.51928550 44.76094860 44.36654223 H 44.23114812 45.11312737 43.24801011 NAME = C12H9BrN2O:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H9BrN2O/c13-10-4-5-11(16)9(7-10)8-15-12-3-1-2-6-14-12/h1-8,16H/b15-8+ # SMILES : Brc1ccc(c(c1)/C=N/c1ccccn1)O # Smarts: Unknown # Reference code: BSALAP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.92322275 34.75056749 26.02122595 N 16.83638046 32.68299915 26.46487006 C 18.27225960 34.86300216 27.27151656 C 17.18221561 33.63963323 25.58744434 C 16.83345500 33.58544862 24.22825617 C 16.09918082 32.49687864 23.77082097 C 15.73647279 31.49951610 24.67657778 C 16.13177989 31.64454846 26.00916226 H 17.98950203 34.08890059 27.99825293 H 17.14248318 34.39142582 23.56442808 H 15.16189620 30.62882547 24.36441804 H 15.86737791 30.88466362 26.74917188 O 19.09671097 36.97336756 25.52238907 C 19.42116937 37.02821843 26.81665418 C 19.03058538 35.99679396 27.72506830 H 18.56642732 36.10207183 25.40783012 C 19.39554593 36.09699948 29.08471685 C 20.12377571 37.18404704 29.52938495 C 20.50941781 38.19886275 28.64012508 C 20.16121381 38.12031682 27.29921462 H 19.09495366 35.30816775 29.77375976 H 21.08305523 39.04922231 29.00505430 H 20.45462675 38.90164150 26.59962666 Br 20.61393564 37.31597645 31.36791112 NAME = C36H36BO2P:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C36H36BO2P/c1-25-21-27(3)35(28(4)22-25)37(39-36-29(5)23-26(2)24-30(36)6)33-19-13-14-20-34(33)40(38,31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-24H,1-6H3 # SMILES : Cc1cc(C)c(c(c1)C)B(c1ccccc1P(=O)(c1ccccc1)c1ccccc1)Oc1c(C)cc(cc1C)C # Smarts: Unknown # Reference code: PUWLID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.87851814 29.53048484 43.04412150 C 21.47999602 28.27833465 43.51103892 H 21.96786287 27.37890179 43.13522580 C 20.47290467 28.17926593 44.47479908 H 20.17462639 27.20066027 44.85097064 C 19.86106598 29.33291823 44.96701469 H 19.09208680 29.26046697 45.73564903 C 20.80591200 33.98316040 39.34984982 H 20.88835901 34.97274333 38.90030085 C 20.25085815 32.92639615 38.62267758 H 19.90133157 33.09000088 37.60319558 C 20.13655224 31.66483637 39.20648926 P 21.72157492 32.36014833 42.97203029 O 21.15193208 33.45615531 43.82328037 C 21.14920962 32.50473761 41.24282070 C 21.24955732 33.77560822 40.65358455 H 21.66818452 34.60199537 41.22868655 C 20.58355631 31.45282404 40.51274408 H 20.48157779 30.46682488 40.96465114 C 21.25463075 30.68967757 43.52631859 C 20.24363049 30.58585603 44.48825151 H 19.78650169 31.49594197 44.87556164 C 21.71171295 29.89233866 48.64191076 H 21.84616880 28.87201991 49.00814964 C 20.84613594 30.76143400 49.31654196 C 20.67426410 32.04344137 48.79384901 H 19.97800879 32.72849538 49.28275697 C 21.34342194 32.49827042 47.64749214 C 21.05946420 33.87585242 47.11748107 H 20.08173492 34.21978159 47.47759653 H 21.04836459 33.89327645 46.02028637 C 20.12680723 30.32413508 50.56589788 H 19.73574919 29.30178600 50.47057303 H 19.28486231 30.98868953 50.79708773 H 20.80048803 30.33178140 51.43646228 H 22.68746460 29.60400219 42.31625850 H 23.18614572 28.31545180 47.14886275 B 23.75594229 32.90202315 45.49716267 O 22.89919110 31.89786552 45.85650817 C 23.55079225 32.39702764 42.87696607 C 24.30883109 32.74420246 44.02264832 C 25.69816440 32.88089268 43.86722999 H 26.29193697 33.18607426 44.73085122 C 26.33394392 32.63387330 42.64934942 H 27.41623297 32.73743346 42.56737646 C 25.57728639 32.26801019 41.53874089 H 26.05834960 32.08150599 40.57845690 C 24.18910940 32.16762568 41.65159271 H 23.59923262 31.92564153 40.76764076 C 22.23159041 31.60383093 47.03019227 C 22.40292719 30.28657082 47.49705426 H 21.81346488 34.60039875 47.45596903 C 23.30682616 29.33561343 46.76563737 H 24.36508638 29.61515741 46.87661320 H 23.09460044 29.33355755 45.69004863 C 24.30108713 34.02149546 46.45780963 C 24.12013751 35.38516091 46.10963393 C 24.56938387 36.38455786 46.97536592 H 24.40253036 37.42973579 46.70340071 C 25.23061158 36.08711730 48.17189309 C 25.44644711 34.74372572 48.48064401 H 25.98820096 34.48634155 49.39398696 C 24.99136431 33.71160858 47.65137931 C 25.28109162 32.28766651 48.05735655 H 26.14784919 32.24184552 48.72868003 H 25.49675894 31.64935744 47.19015646 H 24.42791154 31.83850823 48.58690088 C 25.68731515 37.18419778 49.09631872 H 24.83615786 37.61889686 49.64222678 H 26.16663187 38.00368282 48.54335180 H 26.40136109 36.81125986 49.84119311 C 23.44587751 35.78950236 44.82163939 H 24.12908941 35.66358663 43.96728766 H 23.15121228 36.84612002 44.85355987 H 22.55293384 35.19012360 44.60078189 NAME = C7H15N3O:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C7H15N3O/c11-7-10-5-3-8-1-2-9-4-6-10/h7-9H,1-6H2 # SMILES : O=CN1CCNCCNCC1 # Smarts: Unknown # Reference code: ZOJFIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.81022294 18.60644749 23.98821783 C 30.37045196 17.32329249 23.85130436 O 29.35468372 16.98801700 23.25017004 H 31.58408739 17.89112370 21.20060359 H 34.09609450 17.87050166 20.94035487 H 34.48841707 17.87805321 23.14147552 H 31.04277172 16.59444888 24.35520242 H 32.28778550 17.98817296 25.29012722 C 30.02249915 19.69324717 23.40548918 C 30.08452069 19.79248507 21.87181955 N 31.43723403 19.98585718 21.35370180 C 32.15728785 18.78292329 20.90933648 C 33.56954316 18.66400231 21.49229439 C 33.22243653 19.32402711 23.87293092 H 28.97049458 19.55038916 23.69853499 H 30.38257730 20.63147398 23.84846055 H 29.46920152 20.65972904 21.58827192 H 29.59634735 18.90093883 21.44314761 H 31.43831989 20.68941674 20.62318032 H 32.24222380 18.76128138 19.80772470 H 34.11140461 19.61264838 21.28906641 H 34.05836003 19.54471885 24.55937758 H 32.98105072 20.25814546 23.34568988 C 32.02297018 18.89953082 24.73495697 H 31.81059282 19.68526681 25.48056208 NAME = C25H46O2Si:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C25H46O2Si/c1-18-12-13-22-24(6,7)14-11-15-25(22,8)20(18)16-21(19(2)17-26)27-28(9,10)23(3,4)5/h12,17,19-22H,11,13-16H2,1-10H3/t19-,20+,21-,22+,25-/m1/s1 # SMILES : O=C[C@H]([C@H](O[Si](C(C)(C)C)(C)C)C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C # Smarts: Unknown # Reference code: PUWSAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.92544022 32.28687165 43.48952708 H 38.52532991 35.26612545 43.84726054 H 39.98190943 33.38059356 41.34403934 H 39.80745886 35.13616082 41.56026683 C 39.71241561 34.81896085 49.26452728 C 39.32853531 35.29287426 44.59710003 H 39.11635263 34.41298643 48.43059632 H 39.02093029 35.03653765 50.08778096 H 39.27372924 32.08684445 45.21139310 H 38.86264017 35.13658077 45.58058283 C 40.18106439 37.23031639 49.46085518 H 39.95783996 39.30174535 49.06408968 H 39.46034506 37.23535189 50.28389829 H 39.76510417 36.30033215 44.59138950 Si 40.61276729 33.96179607 44.24390836 C 41.54684998 34.28171048 42.61139320 C 42.56350485 33.14893412 42.37207317 C 40.53898035 34.32320870 41.44666715 H 40.41557126 31.46680047 43.99985520 H 42.07549265 32.17007234 42.26095009 H 43.28871167 33.07297659 43.19403896 H 43.13096234 33.33588973 41.44527018 H 41.06650912 34.49288899 40.49341512 C 42.24284929 34.65711887 47.68033791 C 41.64794405 33.57353525 46.77464199 C 42.31535980 32.18257951 46.97992771 C 43.80951887 32.27289271 46.74400181 C 41.95362842 31.51971049 48.30582354 O 44.66003013 31.86185696 47.50795551 O 41.80971593 33.98127393 45.41462596 H 43.25945656 34.83847355 47.30673377 H 42.36483430 34.26641550 48.69932670 H 40.57538770 33.44232052 47.00488747 H 41.93612267 31.56413103 46.14511177 H 44.09714620 32.75742263 45.77872439 H 40.38043354 34.01004783 49.59412406 H 40.86349804 31.47501032 48.43176332 H 42.37856428 32.05981554 49.16109682 H 42.34753476 30.49731041 48.34939651 C 42.29769646 35.62474165 42.68846763 H 41.61664696 36.47344219 42.84685512 H 42.83617841 35.81244364 41.74449287 H 43.03668342 35.63118487 43.50036706 C 43.03617515 37.22762097 46.19610568 C 43.69027084 38.54734686 45.79610055 C 42.66477610 39.67724562 45.81794528 C 41.98672755 39.87220651 47.19261230 C 41.42592406 38.49197776 47.68276855 C 40.76241925 38.55055682 49.06339940 C 40.45291449 36.06487798 48.85320963 C 41.44504774 35.98398269 47.69800032 C 42.36826505 37.24791493 47.58928537 C 42.97355450 40.55200151 48.16307609 C 40.80188105 40.83877711 46.99082674 C 43.43611524 37.21259346 48.70041119 H 43.77066804 36.41128790 46.13723266 H 42.26182546 36.98596758 45.45001159 H 44.11883492 38.45150005 44.78700155 H 44.53847399 38.77927667 46.45945744 H 41.88270247 39.45303842 45.07106525 H 43.12307649 40.62933170 45.50590770 H 40.61335580 38.26857143 46.96461042 H 41.47544797 38.89581180 49.83269795 H 40.84694321 35.99224561 46.77015253 H 43.19632996 41.56810201 47.80633069 H 43.92941797 40.02311310 48.24687279 H 42.55802262 40.64677854 49.17466150 H 40.02140091 40.38554076 46.36238627 H 41.14226892 41.75769453 46.49181329 H 40.33985269 41.13844408 47.94105987 H 42.98485871 37.15937009 49.69923331 H 44.08830373 38.09131502 48.67802791 H 44.08495093 36.33414673 48.58828159 NAME = C9H15N3O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C9H15N3O2/c1-6-9(14)12-5-3-4-7(12)8(13)10-11(6)2/h6-7H,3-5H2,1-2H3,(H,10,13)/t6-,7+/m1/s1 # SMILES : C[C@H]1N(C)NC(=O)[C@H]2N(C1=O)CCC2 # Smarts: Unknown # Reference code: ZOJXEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.04619612 19.58567155 14.17198789 H 26.36642129 17.17150342 14.36245677 H 24.97505588 18.24111952 14.10305660 H 24.80996671 21.09578102 14.39965656 O 28.66388197 17.82701351 15.11096538 N 28.27632205 18.86400498 17.09005171 N 25.99486381 20.16901763 15.93676292 C 27.66556816 19.87593028 17.99270001 C 28.55307699 19.84851534 19.24004364 C 29.91146073 19.35306024 18.72856858 C 29.53758368 18.34078347 17.64741951 C 27.96380825 18.58084453 15.79131155 C 26.68724698 19.14994473 15.12841595 C 25.76480316 17.96784141 14.81258240 C 24.72054237 20.64246457 15.40971287 H 26.62317790 19.61328892 18.21259345 H 28.60780308 20.84094684 19.70108882 H 28.13159464 19.14497227 19.97149790 H 30.27391345 18.24129266 16.84271778 H 29.36612229 17.33534472 18.06618624 H 25.30080432 17.58335220 15.73167372 H 30.52840490 18.90810892 19.51817134 H 30.47046200 20.18929338 18.28802999 O 28.46513685 22.14949045 17.52043619 N 26.81830362 21.26948543 16.21769014 C 27.69961638 21.22888360 17.26478004 H 26.94994361 22.00026887 15.51116809 H 24.32206076 21.39591039 16.09817398 NAME = C34H46Si:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C34H46Si/c1-26-30(23-27-17-11-8-12-18-27)24-31(28-19-13-9-14-20-28)32(29-21-15-10-16-22-29)25-35(26,33(2,3)4)34(5,6)7/h9-10,13-16,19-27H,8,11-12,17-18H2,1-7H3/b30-23-/t26-/m0/s1 # SMILES : C[C@H]1/C(=C\C2CCCCC2)/C=C(C(=C[Si]1(C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: QAFJIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.72319403 40.08137286 36.28686378 H 43.87007435 39.14069154 36.84596429 C 42.99843103 39.78766505 34.96965053 H 42.03702159 39.29143932 35.17021246 C 43.85662379 38.92860267 34.03341651 H 43.33975126 38.77382096 33.07447186 H 43.98742726 37.92798656 34.48043455 C 45.23474814 39.55837186 33.79808214 H 45.85406698 38.89929923 33.17117087 C 45.95691203 39.85993174 35.11660939 H 46.19602018 38.91365972 35.63289331 H 45.10312364 39.86628496 40.90978637 C 43.46393798 39.35265143 42.21278623 H 43.77221310 38.31129371 42.30792638 H 41.74350528 39.12880077 43.50161170 Si 44.76843535 44.56516702 38.35059907 C 45.98624513 43.52388870 37.24787443 H 45.41636117 43.37308119 36.31877574 C 46.17276562 42.16890462 37.89089156 C 46.79199999 42.17069248 39.23971968 H 47.88373177 42.12157388 39.29658437 C 46.09512820 42.27519620 40.39387875 C 44.61545114 42.46882525 40.39353852 C 44.00561360 43.39419030 39.61374052 H 42.91249234 43.41837602 39.69248767 C 47.31929801 44.17432370 36.83288992 H 47.82626310 43.54651453 36.08515952 H 47.16543571 45.16600048 36.38668152 H 48.00970578 44.29498652 37.67598161 C 45.78829746 40.99255881 37.35971372 C 45.10072276 40.73646248 36.05371123 H 44.93047486 41.69450692 35.53313706 H 43.11356825 40.72863740 36.93323661 H 42.75484155 40.74135414 34.46976967 H 45.11190376 40.49719117 33.23073458 H 46.91823228 40.35984948 34.92595247 C 46.78019379 42.24530327 41.70926829 C 47.92245447 41.45659794 41.92520775 C 46.30190941 43.02409622 42.77703324 H 45.40966048 43.63388322 42.63530304 C 43.83053281 41.56878577 41.27629433 C 44.21375376 40.22598133 41.42774026 C 42.32470864 39.80857452 42.87873821 C 41.94198626 41.14585695 42.75105889 C 42.68749492 42.01581123 41.95857110 H 42.39719811 43.06433366 41.88220704 C 43.31803248 45.07044470 37.14936270 C 42.27846065 45.98006728 37.82871890 H 41.42101033 46.13833949 37.15247864 H 41.88088663 45.54475582 38.75680791 H 42.68472189 46.97097782 38.06976463 C 42.59700216 43.78417085 36.69231233 H 41.77417924 44.04633661 36.00594656 H 43.26222533 43.10052862 36.14956098 H 42.15997177 43.22357055 37.52932663 C 43.85556876 45.78043018 35.89056948 H 43.02466736 45.98605040 35.19461530 H 44.33460033 46.74060283 36.11692982 H 44.58418422 45.16544326 35.34338401 C 45.54350393 46.07287198 39.31847580 C 44.56194467 46.51237284 40.42649930 H 45.00741487 47.34042900 41.00342659 H 43.60175720 46.86798696 40.03423818 H 44.35419600 45.69387815 41.12894158 C 46.85719153 45.67303962 40.01781517 H 47.22647486 46.53107480 40.60523851 H 46.72566586 44.83775780 40.71314634 H 47.64924921 45.39889926 39.31189185 C 45.82873714 47.27604092 38.40102622 H 46.31773084 48.07593702 38.98288017 H 46.50255475 47.02352337 37.57100782 H 44.91277660 47.70470280 37.97408969 C 46.95744012 43.03578515 44.00623510 H 46.57164074 43.65341384 44.81740746 H 41.06409161 41.51542023 43.28156457 H 48.28311098 40.80956977 41.12519276 C 48.57852792 41.46682503 43.15410399 H 49.45923368 40.84120189 43.30116366 C 48.10090724 42.25919424 44.20037407 H 48.61013924 42.26191306 45.16394566 NAME = C27H51NP2:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C27H51NP2/c1-28(22-29(24-14-6-2-7-15-24)25-16-8-3-9-17-25)23-30(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h24-27H,2-23H2,1H3 # SMILES : CN(CP(C1CCCCC1)C1CCCCC1)CP(C1CCCCC1)C1CCCCC1 # Smarts: Unknown # Reference code: QAGGOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 53.42743609 42.64239014 52.30065703 C 55.13767955 42.23527959 51.02973774 H 54.59813218 41.46297248 50.46094777 H 54.12555045 43.85976709 50.02204988 P 54.28471460 43.77270004 54.86595064 C 54.56463861 42.15051162 55.76946458 H 53.98839712 41.42419916 55.16739745 C 53.88757295 42.21833434 57.15177054 H 52.84093691 42.53782143 57.03641749 H 54.37900184 42.99147268 57.76731297 C 53.96125280 40.87460460 57.88905504 H 53.35262488 40.13116138 57.34615421 H 53.51313338 40.97071512 58.88951998 C 55.17420235 43.51418178 53.23359859 H 54.54258755 41.44355397 52.95620649 H 49.74837028 45.30788159 53.57085697 H 51.88630260 45.44201021 52.32852201 H 54.15686606 45.18340790 52.30907546 C 51.21061741 46.31451246 52.31466397 H 50.61233194 46.23111424 51.39458895 C 52.04184211 47.60239822 52.29384486 H 51.36728420 48.46440393 52.14932033 H 52.72816803 47.59994162 51.43262127 P 52.97782328 48.08770384 56.36290257 N 55.03441139 46.29203115 55.72886145 C 53.89616002 46.46888445 56.62772571 H 53.20996060 45.62305380 56.47228736 H 54.21295368 46.43419199 57.69479561 C 51.74752487 47.92775669 57.77736152 H 51.37799099 46.88669376 57.81856628 C 50.54281588 48.86271683 57.57183898 H 50.00262412 48.60053016 56.65120080 H 50.91001270 49.89471495 57.43198621 C 49.57105456 48.82115238 58.75901334 H 49.11114174 47.81931489 58.81246402 H 48.74673981 49.53049107 58.58971007 C 50.27360359 49.12491391 60.08573360 H 49.56535533 49.03638064 60.92319772 H 50.62099822 50.17243236 60.08146112 C 51.47405215 48.19783649 60.29961730 H 51.11637129 47.16223256 60.43221436 H 52.00387804 48.46344646 61.22698998 C 52.44542036 48.24984202 59.11317301 H 52.89007759 49.25750458 59.04561411 H 53.28152166 47.55777900 59.29027914 C 51.94182582 47.70826000 54.84013658 H 51.24153075 48.56352063 54.79743697 C 51.11869622 46.41151259 54.84277873 H 50.44423809 46.37947609 55.71194004 H 51.79371336 45.54546443 54.93217332 C 50.30575765 46.25687465 53.54944618 H 49.55112452 47.06060527 53.48869334 C 52.83982009 47.79240603 53.59025578 H 53.62167441 47.02289373 53.66543804 H 53.36383697 48.76023899 53.57652327 H 56.17078670 41.86625874 51.15020065 C 55.16114203 43.55465693 50.25131236 H 55.66589602 43.41814384 49.28326583 C 55.84332956 44.66247835 51.06031698 H 56.91222481 44.41795890 51.18616120 C 55.50616850 44.90792019 55.73290815 H 56.47290875 44.87050536 55.20917664 H 55.69139812 44.53519687 56.76521007 C 55.40289054 40.36520816 57.99638325 H 55.42476210 39.38094590 58.48754099 H 55.98202042 41.04719730 58.64283834 C 56.07129491 40.28804310 56.61949288 H 55.56418771 39.51876754 56.01181781 H 57.11821371 39.96329845 56.71866043 C 56.00771445 41.63344291 55.88140255 H 56.62303728 42.36963532 56.42534029 H 56.45876218 41.53048939 54.88357463 H 56.21928358 43.21747446 53.43786562 C 55.19358789 44.83210332 52.43878017 H 55.80611499 45.61632722 50.51275584 C 56.11472558 47.22779535 56.00884520 H 56.90412184 47.11741520 55.25320849 H 55.72856577 48.25408932 55.96675344 H 56.56964621 47.07273275 57.01283074 H 55.70860340 45.61938198 53.00796342 NAME = C24H17N3:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C24H17N3/c25-14-20-22(17-9-5-2-6-10-17)19-12-11-18(13-16-7-3-1-4-8-16)23(19)21(15-26)24(20)27/h1-10,13H,11-12,27H2/b18-13+ # SMILES : N#Cc1c2/C(=C/c3ccccc3)/CCc2c(c(c1N)C#N)c1ccccc1 # Smarts: Unknown # Reference code: QAJTUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 34, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.05660989 30.81713753 26.99842128 H 27.98050036 30.94601934 27.19434590 H 29.32324182 31.55190112 26.22671553 C 29.35344396 29.37123838 26.54918080 H 29.97812455 29.34894921 25.64258542 H 28.43854271 28.81977350 26.29923924 C 30.09705131 28.76776428 27.71258419 C 30.54079225 27.45153795 27.84347920 C 31.28728277 27.09728515 28.98951866 C 30.39171028 29.74468638 28.68444544 C 30.07097854 32.21819809 28.91707176 H 30.71276576 32.17916108 29.79768013 C 29.61771781 33.56701324 28.61561830 C 30.20950361 34.61826175 29.35306477 C 29.85556079 35.94558334 29.14172607 H 30.33483459 36.73278630 29.72360707 C 28.88466605 36.26760541 28.19000161 H 28.60140036 37.30644540 28.02233329 C 28.27281512 35.24483339 27.46199775 H 27.50379282 35.48525760 26.72764253 C 28.62978033 33.91472913 27.66728193 H 28.11783666 33.14479840 27.09727685 C 30.25951415 26.43398482 26.79853787 C 28.94493474 26.01248528 26.55103458 H 28.12962367 26.42214902 27.14778992 C 28.68139889 25.05778161 25.57023491 H 27.65655360 24.72982218 25.39701051 C 29.72666948 24.51778681 24.81861506 H 29.52007864 23.77194117 24.05145460 C 31.03751923 24.93143014 25.05831386 H 31.85894734 24.51112039 24.47856691 C 31.30409031 25.88032905 26.04454514 H 32.32940065 26.19926909 26.23190787 C 31.74219075 25.76911519 29.19949110 N 32.15717803 24.70929053 29.46172126 C 31.58866483 28.05224004 30.00375828 C 31.12854581 29.38932569 29.83809238 H 30.96277874 34.37072201 30.10233070 C 31.45015185 30.28488778 30.88852298 N 32.29815683 27.68886632 31.10041652 H 32.57913468 26.72532241 31.23024178 H 32.47359339 28.35516537 31.84187429 N 31.76979993 30.92893734 31.81005873 NAME = C10H8Cl4O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H8Cl4O3/c11-5-6(12)8(2-1-3-16-8)10(13,14)9(4-17-9)7(5)15/h1-4H2/t8-,9-/m1/s1 # SMILES : ClC1=C(Cl)[C@]2(CCCO2)C([C@@]2(C1=O)OC2)(Cl)Cl # Smarts: Unknown # Reference code: BUCJIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 45.58947455 50.00518963 43.43958448 O 44.64202427 48.70626126 45.94842467 C 44.63015488 47.90345120 47.14752264 C 45.28763521 49.94233793 46.17976518 C 46.36357290 50.15471392 45.06610286 H 44.71299581 46.85808808 46.82673106 C 45.80638634 48.38809414 47.98899530 C 45.89897055 49.87356158 47.61817582 H 43.66811820 48.04233814 47.66782241 H 46.72603366 47.86150659 47.71013176 H 45.63601544 48.24231108 49.06248422 H 46.91955146 50.26902287 47.63969806 Cl 43.44273802 53.63348193 45.66461338 Cl 42.72352947 50.74021956 46.70915678 O 48.03994228 51.77309445 46.05657275 O 46.24718473 53.82285660 44.83353514 C 46.95672507 51.55725143 45.13381003 C 48.29937711 51.87824101 44.64077748 C 45.93236110 52.69392535 45.16235908 C 44.58474699 52.35047357 45.66177816 C 44.28411256 51.10269165 46.10409822 H 48.47385027 52.89403836 44.28357643 H 45.28840971 50.48701538 48.29235066 H 48.90697283 51.07304871 44.22485540 NAME = C33H46O13:GW5000.v0 # Number of atoms: 92 # Common name: Unknown # InChI=1S/C33H46O13/c1-10-12-26(38)44-22-13-16(3)14-24-33(32(9,46-33)30(39)45-24)29(42-20(7)36)27-17(4)21(43-25(37)11-2)15-23(40-18(5)34)31(27,8)28(22)41-19(6)35/h14,17,21-24,27-29H,10-13,15H2,1-9H3/b16-14-/t17-,21-,22-,23-,24-,27+,28-,29-,31-,32-,33-/m0/s1 # SMILES : CCCC(=O)O[C@H]1C/C(=C\[C@@H]2OC(=O)[C@]3([C@]2([C@H]([C@@H]2[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)C)C[C@@H]([C@@H]2C)OC(=O)CC)OC(=O)C)O3)C)/C # Smarts: Unknown # Reference code: QEDLEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.82483232 27.85594889 38.51277241 O 44.21625700 30.07840852 45.09969560 C 42.59956206 30.10241955 47.90616241 H 44.22211787 28.08022895 43.78686114 H 41.89939177 30.02312215 45.84470528 H 43.17301754 29.16750999 47.85608704 H 41.62167089 29.87612593 48.34915330 O 44.53144636 30.21286985 36.88198947 O 44.38788930 32.09393132 46.15008335 C 43.76628111 31.07667203 45.91232843 C 42.42470119 30.72043680 46.50930010 H 41.84143038 31.64755657 46.57817787 H 43.12667391 30.79363361 48.57580115 O 47.95968070 27.03901353 39.87252444 C 45.19331506 29.38343718 39.08924171 C 48.60694378 28.06271880 39.81859038 C 49.85472496 28.26550955 39.00485921 H 45.52634838 27.49374795 38.15265420 H 44.94288998 27.38167917 39.82537634 H 49.55442256 28.46597523 37.96605951 H 50.43872276 29.11409845 39.36973522 H 50.45107364 27.34764947 39.00511100 O 50.42030968 29.72923754 42.10502468 O 51.90746948 29.37795482 43.80553677 O 48.27430389 29.21642778 40.47179294 C 48.23817987 29.68459056 43.39459556 C 46.96355070 29.26607980 41.09059649 C 46.97585113 29.94823881 42.48771546 C 45.57699670 29.63793552 43.14282452 C 46.61122442 29.68843394 45.43263617 C 48.60890018 28.18760090 43.48753697 C 45.10865807 28.17245817 43.14860213 C 51.60185563 29.29082790 42.63515894 C 52.46209982 28.66816040 41.56799488 H 46.61643451 28.23153792 41.18203696 H 44.84523329 30.18980058 42.53764978 H 46.52078866 30.06928782 46.45744820 H 46.53400732 28.59433177 45.48656019 H 48.77668956 29.72801035 45.49863712 H 48.78892174 27.74158003 42.50605997 H 49.51480446 28.05322733 44.09208900 H 47.81108145 27.61208326 43.96682870 H 44.80799466 27.84733432 42.14633222 H 45.85861686 27.46257930 43.51618640 H 52.58602007 29.35613800 40.72266903 H 53.43701996 28.41551785 41.99213218 H 51.98514152 27.75547055 41.18745343 O 45.85812176 31.46666072 38.21689254 C 46.63155365 32.50561175 40.26457650 C 46.66257515 31.27585316 39.41864625 C 46.10468086 30.00539036 40.07157088 C 45.12455939 30.34937814 37.92240858 H 45.67728529 33.03610448 40.26957431 H 47.68235372 31.05916826 39.07547408 O 50.92155840 32.33430912 42.57475425 O 50.39232632 34.17894538 43.79535012 O 44.68645657 30.07413560 40.27483889 O 48.00207768 31.57460806 44.97714542 O 48.76221241 31.40252282 47.11610944 C 49.55214195 30.47409959 43.00436510 C 49.51432341 31.93492324 42.50212973 C 49.00814829 32.29217866 41.08503346 C 47.64137762 32.94869713 41.03457748 C 45.53874925 30.27114361 44.53052853 C 47.96237073 30.12088106 44.87499930 C 47.45052277 34.16938608 41.89340975 C 51.22202641 33.46098965 43.27020277 C 52.71239591 33.72304928 43.28047665 C 53.62507436 32.49383631 43.21059829 C 55.10355634 32.87020838 43.30878760 C 48.35478140 32.08757823 46.20327044 C 48.13964930 33.57214688 46.22482807 H 50.11483574 30.53436882 43.94651805 H 48.97478798 32.52244809 43.24676870 H 49.72823587 33.02990103 40.69692725 H 49.07862804 31.41845152 40.43187910 H 46.95507344 31.03216976 42.32461555 H 45.69615958 31.35379079 44.44693859 H 46.51601563 34.68461340 41.64394150 H 47.41563123 33.91263161 42.96317132 H 48.28682768 34.87425331 41.78015018 H 52.91666841 34.39537417 42.42868706 H 52.91197668 34.31697888 44.18305139 H 53.36060036 31.79528840 44.01748337 H 53.43809309 31.95239918 42.27239916 H 55.40476326 33.54094450 42.49074606 H 55.32544226 33.38406610 44.25506315 H 55.74260204 31.97876715 43.26013674 H 47.07255179 33.78028622 46.06613793 H 48.45457386 33.97103972 47.19229636 H 48.70861783 34.05119289 45.41758281 NAME = C10H12N4O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H12N4O3/c1-3-4-6(12)5(7(13)15)10(3,2-11)9(17)14-8(4)16/h3-4,8,16H,12H2,1H3,(H2,13,15)(H,14,17)/t3-,4-,8+,10+/m1/s1 # SMILES : N#C[C@@]12C(=O)N[C@H]([C@H]([C@H]2C)C(=C1C(=O)N)N)O # Smarts: Unknown # Reference code: ZOLXIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.12611529 26.34720551 25.94572720 H 18.99584913 27.05460131 26.56539780 O 15.78335470 25.68564270 30.37788012 N 16.66996272 25.30533022 28.30896387 N 17.80072489 28.07920143 31.99699520 C 17.42761983 27.29116559 29.52914339 C 17.62644497 27.71568476 30.90696806 C 16.54643824 26.00897145 29.48157763 C 17.48607797 25.61309885 27.13246806 C 18.22256431 26.96018672 27.34020898 C 17.21658890 28.08860681 27.33788173 C 16.74234537 28.31110367 28.60448072 C 18.77285788 27.00908697 28.77808647 C 19.85109619 28.06621876 28.99141674 H 16.05367543 24.50013250 28.22924599 H 18.23622837 24.81751981 26.99841379 H 19.16197648 26.02585683 29.08310872 H 20.73436702 27.82820307 28.38357158 H 20.16563967 28.10076033 30.04180766 N 16.74206574 28.63826035 26.19455088 H 16.07404760 29.40327009 26.35672020 H 17.30727067 28.61507942 25.35505231 O 15.17491472 29.94248509 27.95089069 N 15.11156614 29.28058387 30.12394755 C 15.63365367 29.22884450 28.86892382 H 14.34934394 29.92592328 30.28657536 H 15.46318978 28.73089121 30.89864460 H 19.49940948 29.06737514 28.70979451 NAME = C9H11N3O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H11N3O/c1-7(2)11-12-9(13)8-4-3-5-10-6-8/h3-6H,1-2H3,(H,12,13) # SMILES : CC(=NNC(=O)c1cccnc1)C # Smarts: Unknown # Reference code: BUDPEW01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.90433768 42.92081127 27.60995772 H 14.58482955 43.61214091 30.91166210 H 16.36818322 41.24979566 27.48968686 C 17.15810745 38.92885792 26.93003730 C 16.84359017 37.59239063 26.63504166 C 17.60675291 37.77885864 24.48731652 C 17.97581337 39.11112926 24.67534815 H 18.44585052 39.67184034 23.86801967 C 17.74430368 39.69720119 25.91781077 H 18.05284975 40.72758853 26.10224895 N 17.04845345 37.02170597 25.44411297 H 16.40433040 36.96866878 27.41595570 C 16.88866454 39.42260665 28.32241062 C 15.65773322 43.39837344 28.25734593 H 15.30275356 44.40950317 28.48233406 H 16.58448909 43.49760573 27.66879018 C 15.88601247 42.60842050 29.52304560 C 15.63040597 43.27363662 30.84016736 H 15.83901332 42.58040259 31.66115892 H 16.26054673 44.16948178 30.95604549 N 16.53992042 40.76627095 28.37147979 N 16.29272652 41.38343488 29.55825015 O 16.96201034 38.69707718 29.30069747 NAME = C27H27N7O9:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C27H27N7O9/c35-25(19-4-1-7-22(16-19)32(38)39)28-10-13-31(14-11-29-26(36)20-5-2-8-23(17-20)33(40)41)15-12-30-27(37)21-6-3-9-24(18-21)34(42)43/h1-9,16-18H,10-15H2,(H,28,35)(H,29,36)(H,30,37) # SMILES : O=C(c1cccc(c1)N(=O)=O)NCCN(CCNC(=O)c1cccc(c1)N(=O)=O)CCNC(=O)c1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: QEKPAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 127, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.44092720 48.53723428 51.83252279 O 35.32987391 50.28414857 49.38624247 N 40.48816796 49.53857451 47.65614715 N 34.56186416 49.59297323 50.06184500 C 39.23443212 49.32985584 48.13606356 N 37.07816864 44.23738295 50.59688832 O 37.69391921 44.50842842 51.62997499 O 33.33425140 49.59347977 49.94766104 C 37.09744526 47.89792503 52.24466939 C 36.52889026 48.77337365 51.31408789 H 37.10893963 49.51914411 50.77304922 O 34.46002781 45.87347828 46.78665131 C 37.77436970 44.48656362 49.31084853 C 37.21455888 47.90931909 47.79209541 H 37.04751266 47.93077440 48.86499814 C 36.33286197 47.23830933 46.95493135 C 38.32123970 48.55163038 47.23099732 C 37.87750105 44.25866015 46.93206076 H 37.44095280 43.91755485 45.99453665 C 38.99072804 45.16040233 49.33472029 H 39.35874152 45.53212464 50.29008351 C 35.15961500 48.68936328 51.06819792 C 38.50589717 48.51116394 45.84180468 H 39.34892763 49.03207593 45.39079623 C 37.20212099 44.02516118 48.12947183 H 36.24143894 43.51625929 48.16231784 O 35.05085279 46.56615180 48.77194200 C 39.09603769 44.93483237 46.92964117 H 39.62273106 45.13838508 45.99859434 C 39.66805693 45.37535529 48.13029399 O 35.94428065 43.76484982 50.54947473 N 35.18926901 46.51052212 47.55004075 C 37.59793431 47.84476855 45.01862282 H 37.74489332 47.83876912 43.93948627 C 36.49789108 47.19806915 45.57164056 H 35.77080970 46.66702829 44.96233180 C 34.33782919 47.76313102 51.70427370 H 33.27933991 47.73068367 51.45945390 C 40.99662282 46.07446158 48.07369141 H 40.84177318 48.84798537 46.99483697 H 39.16999564 48.96075822 50.94149251 O 38.90291507 47.40518877 53.72007248 C 38.54620876 47.92292423 52.65635486 C 36.27867678 46.96354045 52.89726612 H 36.74410507 46.29997123 53.62302155 C 34.91573816 46.88873159 52.62073840 H 34.30026634 46.14025370 53.11741350 H 40.88683848 50.99131243 49.05208488 O 41.33512265 46.75196935 47.09464061 N 42.06680527 48.69406894 50.11993722 N 41.79699720 45.86595170 49.15219104 C 43.06995744 46.53161442 49.34169116 H 43.83034201 45.79175860 49.63260733 H 43.36094452 46.92856258 48.36177678 C 40.80481784 48.70658951 52.30712750 H 41.21938571 47.72231526 52.57475494 C 43.02034431 47.62868688 50.41273249 H 44.05447365 48.01609127 50.55694806 H 42.73356447 47.16538643 51.36683115 C 41.69792192 49.44975220 51.32362267 H 42.60342763 49.78749099 51.87384381 H 41.17439276 50.36083233 51.00437271 C 42.55433670 49.57483101 49.06151636 H 43.06547264 48.95894001 48.30911866 H 41.44619955 45.27499009 49.89720951 H 40.79125818 49.27205815 53.25335008 C 41.45354799 50.36653038 48.35193711 H 41.93386987 51.04126447 47.62628291 H 43.31181520 50.29796934 49.43941849 NAME = C30H44O4S2:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C30H44O4S2/c1-27(2,3)36-26(32)20(18-24-28(4,5)34-29(6,7)33-24)21-14-15-22-25(23(31)16-17-30(21,22)8)35-19-12-10-9-11-13-19/h9-13,20-21,23-24,31H,14-18H2,1-8H3/t20-,21-,23+,24-,30-/m0/s1 # SMILES : O=C([C@H]([C@@H]1CCC2=C([C@@H](CC[C@@]12C)O)Sc1ccccc1)C[C@@H]1OC(OC1(C)C)(C)C)SC(C)(C)C # Smarts: Unknown # Reference code: QENCUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.26846563 18.96255901 20.73211861 O 14.52172549 20.10368763 27.69208542 C 14.06894238 20.18419928 26.33350965 H 12.99350678 19.91201533 26.29594920 C 14.87228874 19.16739774 25.52630530 H 14.48402344 18.15936493 25.72683094 H 15.90167277 19.18342507 25.91320815 C 14.85497176 19.45983460 24.02493006 H 13.82359031 19.40741155 23.64212263 H 15.42224179 18.68146632 23.49775240 H 17.45348580 20.11061027 23.27471306 C 15.40533242 19.37848781 20.87268571 H 15.83423505 20.00820845 18.43746926 H 14.67447428 19.95347944 16.41080995 C 18.41213190 19.75264175 17.08912789 H 19.27090046 19.52901487 17.73461423 H 18.70557337 19.61177384 16.04139321 H 17.60726105 19.04428370 17.32012985 C 16.32835999 16.63440401 20.49409669 C 15.43680227 16.12807988 21.63355288 H 15.95848918 16.18106956 22.59803353 H 15.17509430 15.07499992 21.44828749 H 14.50743846 16.70376860 21.70181978 C 17.64582523 15.84642043 20.45039590 H 18.18491988 15.90543694 21.40539174 H 18.30962167 16.21201361 19.65537779 H 17.42647199 14.78753682 20.24945892 C 15.61723384 16.56289834 19.13728142 H 14.69119350 17.14790992 19.13873619 H 15.36045422 15.51546130 18.91678707 H 16.26698471 16.92803137 18.33111457 S 13.43182334 22.84737823 26.79173591 O 16.84014930 21.45848502 16.41147449 O 17.40926924 21.35626945 18.63426077 C 14.78465218 23.89453338 27.28925288 C 14.48830646 25.23548534 27.56764463 H 13.47131059 25.60386402 27.43078484 C 16.09561173 23.42510812 27.44323039 H 16.32594021 22.38111901 27.23489453 C 14.20612782 21.59228393 25.78562823 C 15.43269018 20.85084091 23.71016279 C 14.80311762 21.89461816 24.62034892 C 14.86506854 23.24566922 23.96173953 H 15.62822190 23.88654704 24.42993099 H 13.90993184 23.77340429 24.10002224 C 15.18426199 22.95589663 22.47884932 H 14.52200483 23.51427104 21.80687574 H 16.21259844 23.25926105 22.23147918 C 15.01874168 21.42659345 22.31351382 H 13.94339794 21.20748261 22.19817498 C 16.96794938 20.86661767 23.90598528 H 17.22425053 20.64796095 24.94957187 H 17.40583031 21.84423216 23.66555192 C 15.73185589 20.86067454 21.06708468 H 16.82087745 20.97106015 21.17993199 C 16.00606758 21.09799095 18.53411399 C 15.31028961 21.61085729 19.78115422 H 14.22191824 21.50853221 19.65207960 H 15.53667289 22.67712404 19.90327607 C 15.63979195 21.73692739 17.17563326 C 17.93633604 21.19010325 17.31280975 C 15.41911445 23.25229851 17.23788212 H 16.22350936 23.74946519 17.79446918 H 14.46010157 23.50375011 17.71203688 H 15.41076211 23.65605411 16.21760668 C 14.47346796 21.02873415 16.49628097 H 14.31352906 21.43137714 15.48787506 H 13.54563131 21.16666132 17.06876087 C 19.04579366 22.21375470 17.11454051 H 18.64935814 23.22485073 17.25990524 H 14.09081699 20.84329337 28.16182728 C 15.49479434 26.09549722 28.00714333 H 15.25362728 27.13670383 28.22209092 C 16.80391235 25.63368785 28.15284004 H 17.59107503 26.30935692 28.48581309 C 17.09694518 24.29823181 27.86530796 H 19.85692128 22.04217648 17.83363993 H 19.45389122 22.13580989 16.09946615 H 18.11516280 23.92545230 27.97989776 NAME = C11H11N5O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H11N5O2/c1-7-13-9(8-5-3-4-6-12-8)16-11(18)14(2)10(17)15(7)16/h3-6,9H,1-2H3/t9-/m1/s1 # SMILES : Cn1c(=O)n2n(c1=O)[C@@H](N=C2C)c1ccccn1 # Smarts: Unknown # Reference code: ZOMBUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 12.52686024 46.80115889 25.80864827 C 11.92625653 46.62373043 24.50153947 C 12.16323485 46.06861468 26.93229281 N 13.01124437 46.55184636 27.96052212 C 12.63001017 46.98845257 29.25612888 C 11.73733626 46.14213585 30.08743182 N 13.15196270 48.10829142 29.60175853 C 13.98285518 48.61164670 28.50464581 N 13.81908383 47.59514894 27.42942525 C 13.43126665 47.83778584 26.11643996 O 13.81141147 48.72877940 25.38316433 H 10.84223087 46.78432278 24.54803418 H 12.38111396 47.36233039 23.83344165 H 12.11989506 45.61057576 24.12949770 H 11.52927219 46.66054542 31.02714317 H 10.80119651 45.92466818 29.55638459 H 12.21520452 45.17517772 30.29468474 H 13.62668285 49.59658119 28.16432652 H 16.00285930 46.71755246 28.59350306 C 15.43151950 48.77461554 28.94264218 C 16.32092112 47.69678167 28.94901079 C 17.61873864 47.91251597 29.40483150 C 17.97594422 49.19026535 29.83428304 C 17.01401139 50.19940797 29.78358069 N 15.76300012 50.00710390 29.34520125 H 18.34173697 47.09699743 29.42178979 H 18.98090440 49.40565619 30.19532480 H 17.25682501 51.21546628 30.10339611 NAME = C11H23N3O2S2:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C11H23N3O2S2/c1-10(2,3)17(15)12-8-14(7)9-13-18(16)11(4,5)6/h8-9H,1-7H3/b12-8+,13-9+/t17-,18-/m1/s1 # SMILES : CN([CH][N][S@](=O)C(C)(C)C)[CH][N][S@](=O)C(C)(C)C # Smarts: Unknown # Reference code: QIGDUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 35.71333253 62.33966475 73.48405997 O 36.23732603 63.73208786 73.63689040 N 38.87473593 61.27848163 71.55738399 N 36.87106486 61.32952521 72.73195993 C 37.88138438 61.95119372 72.23465227 C 38.80219693 59.82781568 71.41340911 C 35.80688048 61.52052685 75.19632116 C 35.33730220 60.07488628 75.04116027 C 37.22818859 61.63492605 75.73517924 C 34.82053216 62.34380160 76.03195423 H 38.02167840 63.03791675 72.31757457 H 39.78009164 59.47072861 71.08120522 H 38.52849798 59.38467853 72.37683795 H 36.04381728 59.48201522 74.44904272 H 34.35165547 60.01962734 74.55719602 H 35.24397586 59.61261914 76.03524590 H 37.24414287 61.34681240 76.79653752 H 37.92092721 60.97687600 75.19622014 H 37.59387704 62.66825010 75.66091784 H 35.13889280 63.39073810 76.11011197 H 33.80885595 62.32160954 75.60213868 H 34.76246259 61.92421216 77.04650787 S 42.08619953 62.49199014 69.79950335 O 41.68628265 63.91870649 70.00225520 N 40.85449242 61.43071436 70.33297130 C 39.91009419 61.99649286 70.99676273 C 41.89111252 62.12091938 67.94608987 C 42.23084354 60.64640136 67.73379109 C 40.47721945 62.48010663 67.50401708 C 42.93400657 63.03622898 67.29519500 H 39.86149616 63.08202853 71.16076664 H 42.27223899 60.43287204 66.65524146 H 41.47974388 59.98968609 68.18737922 H 43.21261080 60.39233016 68.15860984 H 40.41829924 62.45957699 66.40591341 H 40.20722441 63.49168486 67.83694028 H 39.73736907 61.77104830 67.89531223 H 42.93791274 62.87014816 66.20840171 H 42.70968971 64.09389542 67.48103205 H 43.94640120 62.82695675 67.66938687 NAME = C19H21Cl2NO:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H21Cl2NO/c1-11(2)15-6-5-7-16(12(3)4)18(15)22-10-13-8-14(20)9-17(21)19(13)23/h5-12,23H,1-4H3/b22-10+ # SMILES : Clc1cc(/C=N/c2c(cccc2C(C)C)C(C)C)c(c(c1)Cl)O # Smarts: Unknown # Reference code: QIGPUR01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.45047896 58.00118655 48.12604290 C 47.56094959 57.28502231 47.59390634 C 47.31098055 56.03836962 46.98068538 C 46.02300075 55.52284869 46.89814127 C 44.94635528 56.24435824 47.42815103 C 45.15102129 57.47103837 48.03699227 C 46.65800684 59.28366186 48.76230870 H 50.89053644 58.98248751 52.41386962 H 48.42233742 58.33130703 52.70423342 H 47.17338348 59.12766844 51.72380164 Cl 48.64098733 55.14671599 46.32508572 O 48.80202601 57.76311892 47.66466047 H 48.72095275 58.66660524 48.14669374 H 45.85830032 54.55942394 46.42095135 H 44.31140145 58.03045065 48.44805872 H 49.35874348 59.10286649 50.52845938 C 48.03057397 61.07634900 49.45669883 C 48.75682408 61.12869444 50.67020391 C 49.21499708 59.84033311 51.33350771 C 50.54904511 59.97111940 52.07860330 H 51.32906077 60.39899766 51.43523038 H 50.46444877 60.60256740 52.97450427 C 48.11620900 59.29007372 52.26272801 H 47.91404918 59.99471049 53.08211266 C 48.97482997 62.37694773 51.25559464 C 48.51067333 63.54489179 50.65253351 C 47.83233973 63.47592873 49.44105169 C 47.58037834 62.25024518 48.81085056 C 46.88140516 62.22127404 47.45847122 C 47.60135602 63.10188376 46.42332012 H 48.65932469 62.82299445 46.33529077 H 47.55629246 64.16741803 46.68820460 H 47.13465073 62.98830427 45.43507272 C 45.39607798 62.60326087 47.57811737 H 44.89642221 62.53332384 46.60175572 H 45.27692832 63.63347765 47.94277461 H 44.86616483 61.94522719 48.28003508 N 47.83598606 59.80325609 48.87053059 H 45.76968335 59.79977291 49.16072634 H 49.51630558 62.43983497 52.19896051 H 48.68894564 64.51117685 51.12410131 H 47.49438230 64.39758075 48.96606571 H 46.92618988 61.19138430 47.07898565 NAME = C31H52O3:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C31H52O3/c1-19(2)20(3)9-10-21(4)24-11-12-27-29(24,7)17-15-28-30(8)16-14-26(34-23(6)32)22(5)25(30)13-18-31(27,28)33/h19,21-22,24-28,33H,3,9-18H2,1-2,4-8H3/t21-,22+,24-,25+,26+,27-,28-,29-,30+,31-/m0/s1 # SMILES : CC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@H]1C)CC[C@]1([C@H]2CC[C@@]2([C@@H]1CC[C@H]2[C@H](CCC(=C)C(C)C)C)C)O)C # Smarts: Unknown # Reference code: QINPOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.67593540 39.03006918 29.61587984 H 24.17454417 37.17313593 31.63105300 H 23.59098989 38.82864141 31.38399539 H 23.06157696 37.91645226 32.79354889 H 23.33971852 37.41637039 34.80716943 C 23.52978401 37.12670698 37.62373759 C 23.55240053 38.53747459 38.23914250 C 22.10543367 36.73617000 37.19411419 H 23.84024603 36.42242060 38.41227928 H 22.89800569 38.58266837 39.12100202 H 23.19634492 39.29859809 37.53026942 H 21.68957116 37.44511414 36.46407026 H 21.43127603 36.73019011 38.06191989 H 22.08636934 35.73480576 36.74311401 O 30.27239815 39.86346118 22.91776841 O 30.41812815 37.67961245 22.28237899 C 27.66647145 39.28644058 25.60931625 C 28.25565689 39.50898742 24.21496133 C 29.77719222 39.47599335 24.23710427 C 30.39850580 40.42492801 25.26729738 C 29.77547947 40.12697501 26.65416601 C 29.93614952 40.39347547 29.15636852 C 28.40826283 40.47530538 29.29884179 C 27.72280902 39.79026469 28.08252604 C 28.21796741 40.26440061 26.67563855 C 26.19728327 39.76053148 28.26921968 C 25.77248328 39.03223507 29.55516087 C 26.40001176 39.65907002 30.81205642 C 27.93586978 39.73317460 30.56451209 C 28.52187624 40.10717135 31.92972785 C 27.60569750 39.35259128 32.92554291 C 26.40913023 38.77458861 32.10468949 C 25.12331291 38.63410338 32.94932162 C 25.39084177 37.72681647 34.17106456 C 24.29405385 37.76477540 35.23509045 C 31.92591216 40.28873233 25.25528933 C 30.54226186 38.86340164 22.03873222 C 30.99520076 39.43119351 20.71651670 H 26.57279651 39.36780199 25.54282623 H 27.88186785 38.25368424 25.93364923 H 27.88892383 38.73519279 23.52552189 H 27.92948056 40.47688504 23.80580305 H 30.12479109 38.44822128 24.42710876 H 29.97856113 39.05378678 26.85075737 H 30.25331421 39.34562451 29.29140855 H 28.06297228 38.73907928 28.14941163 H 25.72510162 39.25481338 27.41666178 H 25.80214318 40.78617154 28.27389299 H 26.08154604 37.97420653 29.49220809 H 28.23633259 38.68315365 30.38890959 H 29.57405274 39.81385427 32.03166222 H 27.23781844 40.02659245 33.71322804 H 28.15825686 38.55444749 33.43626958 H 26.68320845 37.75577856 31.77186694 H 24.86727131 39.63590574 33.33984404 H 25.53809100 36.69254761 33.81589724 H 26.33605342 38.02465033 34.64564601 H 24.10717942 38.81793759 35.50961527 H 32.24061460 39.31279937 25.65587554 H 32.31019336 40.37035998 24.23114216 H 31.54611170 38.66754391 20.16046902 H 30.11056024 39.71932138 20.13120864 C 24.54643837 36.97518596 36.49926816 C 25.60341104 36.16759516 36.66238731 H 24.56723456 38.81539338 38.55306265 H 26.36400866 36.03122581 35.89498060 H 25.74010824 35.60762633 37.58850801 O 28.01696923 41.86905001 29.31800364 C 30.42958764 40.90158810 27.80351970 C 25.73671541 41.01961791 31.10875271 C 27.74437051 41.69445825 26.34593223 H 28.35822678 42.24656077 30.14430251 H 30.14509883 41.45747344 24.97345149 H 30.22171350 41.97824950 27.70600350 H 31.52102820 40.79158984 27.76428415 H 30.40526463 40.96495757 29.97314062 H 28.47992510 41.19406853 32.10792582 H 25.80454652 41.70005403 30.25511119 H 26.19120617 41.53036356 31.96856855 H 24.67357799 40.87678018 31.34512043 H 28.07023982 42.01205956 25.34824118 H 28.10541579 42.42563239 27.07449463 H 26.64725409 41.74334948 26.35473046 H 32.41374228 41.07095808 25.84861721 H 31.60812104 40.32857199 20.85524782 NAME = C28H40BrNO4:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C28H40BrNO4/c1-17(2)23-10-5-18(3)14-28(23)32-16-22-24-13-21(15-27(24,4)12-11-25(22)34-28)33-26(31)30-20-8-6-19(29)7-9-20/h6-9,17-18,21-25H,5,10-16H2,1-4H3,(H,30,31)/t18-,21-,22-,23+,24-,25-,27+,28+/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@]2(C1)OC[C@H]1[C@H](O2)CC[C@@]2([C@@H]1C[C@H](C2)OC(=O)Nc1ccc(cc1)Br)C)C(C)C # Smarts: Unknown # Reference code: QIPBAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 90.70112977 101.40505198 85.85440288 H 91.03424965 102.34842508 83.29113872 H 90.91719749 99.75587928 83.62677792 H 91.78395208 99.04447184 84.98212197 H 90.75298914 102.37632963 86.36636494 H 90.66328782 100.62245536 86.62582301 H 89.75022042 101.37193149 85.30104812 Br 100.38911384 85.75730074 85.82526016 O 96.27449025 91.49894033 86.64344422 N 97.44555412 90.98406806 84.70717808 C 96.60872813 91.73820710 85.49737908 C 98.09729711 89.78296819 85.02095671 C 97.98470732 89.14277412 86.26482325 C 98.66749711 87.94951024 86.49635341 C 99.46061152 87.39044148 85.49728368 C 99.58245191 88.01441960 84.25683864 C 98.90179281 89.20513865 84.02516338 H 97.59778622 91.35323328 83.77499225 H 97.36472797 89.58113265 87.04120292 H 98.57666580 87.45758072 87.46301253 H 100.20220127 87.57754580 83.47636626 H 98.99752226 89.69333239 83.05355816 C 94.17069575 100.49727843 81.11369522 C 95.58466516 100.96646848 81.48548083 C 93.72658015 101.13762523 79.79094804 H 92.11514647 100.65039206 81.69434845 H 94.21251823 99.40961664 80.95290138 H 95.64159238 102.06065726 81.58260325 H 96.29359527 100.67714581 80.69638717 H 92.75977440 100.73637681 79.45584973 H 94.46196705 100.94722684 78.99648354 H 93.62319745 102.22996695 79.88104848 O 92.83351964 98.37998076 82.53762035 O 94.27382738 99.60823421 83.96639194 O 96.20352138 92.82136222 84.76667619 C 93.08966130 100.72177704 82.20823491 C 93.15097229 102.09556054 82.89444095 C 91.98239943 102.31728354 83.85754391 C 91.89168673 101.20885462 84.91421030 C 93.02288315 99.60035053 83.26638271 C 93.01955717 97.18162368 83.29365439 C 94.39222907 97.18077838 83.95732766 C 94.50029409 98.46591963 84.79246202 C 95.85262950 98.62435613 85.48026677 C 96.20779833 97.38443760 86.32361680 C 96.10418752 96.08624554 85.50433937 C 97.23340807 96.03008736 84.45424754 C 94.67981816 96.00953419 84.88543109 C 94.56233868 94.56338671 84.39103381 C 95.32458810 93.75071149 85.46206477 C 96.10727198 94.77936405 86.32026254 H 94.09745459 102.18679995 83.44749681 H 93.15809428 102.88587041 82.12921291 H 92.08020074 103.29691061 84.35079188 H 92.81718835 101.24231536 85.51527629 H 95.92213218 100.52352510 82.42900858 H 92.91355232 96.36434000 82.56796845 H 92.22298769 97.05673056 84.05334688 H 95.14527116 97.22772808 83.15338835 H 93.71962447 98.41560119 85.58060092 H 95.82885532 99.52232540 86.11393824 H 96.61841158 98.80881067 84.71196669 H 97.21719716 97.49962484 86.74686925 H 95.51721709 97.31721891 87.18118153 H 98.20558145 96.03005501 84.96716993 H 97.22400151 96.88794103 83.77120720 H 97.19033329 95.12018461 83.84334043 H 93.98320307 96.10543871 85.74204485 H 95.05214652 94.43062925 83.41615499 H 93.52474745 94.22492987 84.28107594 H 94.65750192 93.14926613 86.08970541 H 97.11063374 94.41244759 86.57170028 H 95.57277556 94.92442419 87.27116385 NAME = C28H40O5:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C28H40O5/c1-16(21-15-25(3)27(5,33-25)23(30)32-21)28(31)14-12-19-18-10-9-17-7-6-8-22(29)26(17,4)20(18)11-13-24(19,28)2/h6,8-9,16,18-21,23,30-31H,7,10-15H2,1-5H3/t16-,18+,19+,20+,21-,23-,24+,25+,26+,27-,28+/m1/s1 # SMILES : C[C@@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)[C@@H]1O[C@@H](O)[C@@]2([C@@](C1)(C)O2)C # Smarts: Unknown # Reference code: QIRDEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 65.29282187 55.65563415 61.83790887 C 66.44992899 58.03918686 60.90909719 C 66.02526429 58.60913412 62.27601781 H 65.52136321 57.73955969 60.39093915 H 65.46955606 57.83979466 62.82535617 O 61.65816107 64.37984686 59.26820690 C 66.66718980 61.56358789 59.15192905 C 65.78155259 62.72401421 59.66004536 H 66.54274966 61.39852074 58.07402894 H 66.37705771 63.60752346 59.92465960 H 65.07841928 63.06101056 58.89262775 H 63.07689724 65.62643970 58.53744153 H 62.54627251 68.11393040 58.94590850 H 61.00458884 67.26639808 58.68966869 H 61.06303418 64.42993915 60.04096944 O 63.71555942 61.64917987 60.47922523 O 63.83066417 64.67628255 60.11431603 O 61.28115471 66.08225050 61.39166961 C 65.15736344 59.87268753 62.17580348 C 65.85771080 60.97786105 61.36651604 C 66.21245275 60.36309125 59.98568025 C 64.97788888 62.20497590 60.90135210 C 64.70375162 63.32558959 61.96572845 C 64.22872409 62.77517833 63.32056742 C 63.62474461 64.32622750 61.49632148 C 63.57950067 65.62615544 62.29808287 C 62.59467504 66.63172026 61.72943277 C 62.17231242 66.49593473 60.31664392 C 62.70807949 65.29602019 59.51770549 C 61.69667211 67.63982855 59.45741106 C 62.56992370 67.95694930 62.45173109 H 64.20146011 59.63500811 61.68873797 H 64.91705430 60.20334442 63.19443696 H 65.24706204 60.02782561 59.56839559 H 65.64422072 63.88175039 62.11230011 H 63.91888153 63.58199233 63.99660768 H 63.36996837 62.10549701 63.18135093 H 65.01399392 62.21848751 63.83971460 H 62.65147100 63.81337598 61.58716088 H 63.30922885 65.43765374 63.34701922 H 64.58136464 66.08514846 62.29764997 H 61.17368913 68.40166761 60.04354245 H 63.53835580 68.46599473 62.34849606 H 61.78602697 68.61985482 62.07300371 H 62.38898917 67.79609922 63.52378398 H 63.29565730 62.30879005 59.90078494 C 68.75114266 55.10094068 59.62330089 C 68.02763560 56.42358740 59.70001247 C 68.00313014 57.23820977 58.63587350 C 67.36824128 58.58962428 58.62056233 H 69.75202074 55.17360783 60.09419546 H 68.95650277 54.84862751 58.57133567 H 68.50013078 56.90674130 57.71864214 H 68.00943608 59.28628825 58.05781037 C 66.40439035 55.52673651 61.33963994 C 66.94147750 54.18077304 61.06096332 C 68.01434717 53.97943537 60.27868775 C 67.10969957 59.12598085 60.03116767 C 67.31897566 56.74505020 61.01080329 C 68.37226292 56.82631060 62.15132854 H 66.38658330 53.35218378 61.50247084 H 68.37623927 52.96398212 60.09711860 H 66.91680605 58.83946777 62.87804853 H 69.03366874 55.95147306 62.15219382 H 68.99808223 57.71937954 62.01947903 H 67.89378430 56.87717359 63.13605978 H 67.73546469 61.77297618 59.31767314 C 67.12076334 61.48374125 62.09628413 H 68.09047036 59.39490162 60.46517629 H 67.88021075 60.69703876 62.17306869 H 67.59225310 62.33129752 61.58302934 H 66.89463584 61.80407206 63.12111287 NAME = C36H43NO13:GW5000.v0 # Number of atoms: 93 # Common name: Unknown # InChI=1S/C36H43NO13/c1-19(38)44-18-29-31(46-20(2)39)33(48-22(4)41)32(47-21(3)40)30(49-29)27(34(42)50-36(5,6)7)16-37-35(43)45-17-28-25-14-10-8-12-23(25)24-13-9-11-15-26(24)28/h8-15,27-33H,16-18H2,1-7H3,(H,37,43)/t27-,29-,30+,31-,32+,33+/m1/s1 # SMILES : O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H]([C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: QOBBIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.02093144 57.04629735 54.13104619 O 39.96982488 55.87689875 55.79838035 O 42.35114503 53.13122680 55.34798671 O 39.48621900 52.70016373 54.72676593 O 38.81580917 56.07898230 53.83874921 O 37.45383508 53.39955531 55.48866288 C 42.27042730 55.98588691 55.07355640 C 41.01000190 55.12921942 55.13745935 C 41.26843730 53.84542810 55.94083616 C 40.06355648 52.92435921 56.02670734 C 42.42874682 58.30734347 54.46822259 C 42.16268367 59.24476718 53.32349162 C 38.89881397 56.26980436 55.03181935 C 37.85226233 56.91309008 55.89443634 C 38.16102974 53.00795855 54.58222377 C 37.73501377 52.83422335 53.15322924 H 43.35720716 54.93275739 53.53257453 H 42.48879691 56.43232298 56.05581685 H 40.67879258 54.87426218 54.12219413 H 41.53521086 54.12028240 56.98312640 H 40.38966264 51.95079631 56.41558635 H 39.30138908 53.35077944 56.69026039 H 42.87596740 59.02214634 52.51738074 H 42.29314057 60.27847426 53.65346104 H 41.15572323 59.08857684 52.91921756 H 37.20157293 56.11310249 56.27676835 H 37.24630990 57.59412261 55.29018533 H 38.29513975 57.43565283 56.74844624 H 37.89607937 53.79429855 52.64169697 H 36.66811554 52.59584639 53.11365762 H 38.32877899 52.06845370 52.64436291 H 44.92956971 54.71138487 50.89385581 C 46.47979743 51.59851598 51.23948328 C 49.49397127 49.95522395 49.75539402 C 48.44121553 49.03426414 49.72371790 H 46.86328291 51.46649043 50.22037538 H 49.73482285 50.52797716 48.85968796 H 47.86965616 48.89827857 48.80584913 O 43.92111635 52.08330576 52.85507163 O 44.96444876 48.85383841 54.85242155 O 47.17286023 49.28261132 54.38681784 N 45.95695572 50.87861675 55.34353192 C 44.76281372 51.61896378 55.70001622 C 45.92470792 49.60245380 54.86025622 C 47.35479119 47.90380145 54.02812376 C 48.72567302 47.77314956 53.36196229 C 49.85871154 48.38969942 54.16118167 C 50.25005735 48.13630166 55.47013913 C 51.32744224 48.85054875 56.00588089 C 52.00127483 49.80525594 55.23594559 C 51.61272622 50.06227400 53.91986009 C 50.53626212 49.35111047 53.38351321 C 49.91931700 49.39788820 52.05588870 C 50.23831549 50.14773058 50.92061389 C 48.11191197 48.29144671 50.86265949 C 48.85415249 48.47457922 52.02319217 H 44.71196577 51.79095912 56.78832237 H 43.89853183 51.00928066 55.41381032 H 46.84215629 51.36672718 55.26441374 H 45.55909877 51.01458444 51.33912235 H 47.30254209 47.28264655 54.93571600 H 46.54780707 47.58239705 53.35549091 H 48.89854905 46.68990617 53.23002692 H 52.14499880 50.80526954 53.32496080 H 52.83933921 50.35153165 55.66887413 H 51.64554457 48.66160392 57.03104237 H 49.72812700 47.39592931 56.07836676 H 51.06026140 50.86419318 50.93537862 H 47.28609605 47.57915124 50.83126583 C 47.53252446 53.88254847 51.38595658 C 45.15048258 53.67816202 50.59883904 H 47.35493898 54.94184716 51.61283432 H 47.92941005 53.80953042 50.36534821 H 45.51374044 53.68755056 49.56197264 H 47.23159610 51.19664489 51.93091904 O 44.69065367 55.88406346 54.81959969 O 45.87739006 53.27348657 52.93525271 O 44.79680863 56.50974746 52.62817501 O 42.94538510 58.59714074 55.52630073 C 43.57151094 53.85443609 55.42292024 C 43.46410505 55.15315819 54.60423928 C 44.76261291 52.71470187 53.45698116 C 44.73721274 52.96870635 54.96727298 C 45.27882060 56.48317377 53.73939868 C 46.60289570 57.07169973 54.13952274 C 46.23480664 53.08361035 51.49841231 H 43.76536172 54.13189314 56.48111641 H 45.64916301 53.52732179 55.22126890 H 46.53013276 57.57522258 55.10996305 H 46.94306576 57.76785789 53.36854430 H 47.33571832 56.25779322 54.23516971 H 48.29038755 53.49128291 52.07715475 NAME = C20H16N4:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C20H16N4/c1-23-17-11-5-2-8-14(17)20(15-9-3-6-12-18(15)23)24-19-13-7-4-10-16(19)21-22-24/h2-13,20H,1H3 # SMILES : CN1c2ccccc2C(c2c1cccc2)n1nnc2c1cccc2 # Smarts: Unknown # Reference code: QONBOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.31386263 15.27585946 26.31424825 H 9.68004553 14.69451513 25.64880581 C 10.67382394 14.73781400 27.54568352 H 10.29582158 13.75413163 27.82406805 C 9.39317160 16.51570072 23.89061584 H 8.59975270 16.17492522 24.56392385 C 13.05795817 19.97426661 23.01186347 C 12.18094796 19.25924357 22.19374817 H 12.17849056 19.42722826 21.11681846 C 11.31579453 18.31112096 22.73093696 H 10.67328283 17.74364564 22.06183466 H 8.96689989 17.29063786 23.24481987 C 11.29683531 18.06324679 24.11738324 C 12.16501164 18.80610787 24.94669187 N 10.47070430 17.08855030 24.67660304 C 10.78885344 16.54148590 25.92046361 N 11.14310129 19.65708622 27.01623949 N 9.78909057 19.51872884 26.91295162 N 9.21002998 20.57219324 27.40550142 C 10.18822920 21.44254667 27.83881551 C 10.08911412 22.70427079 28.44283178 H 9.11521585 23.14932468 28.64137487 H 13.74051535 20.70857004 22.58719381 C 13.03904838 19.73659433 24.38390618 H 13.69948487 20.30164967 25.04398283 C 11.52273141 15.43200924 28.41016848 H 11.80893508 15.00482036 29.36987168 C 11.99203366 16.68510529 28.02583043 H 12.63868796 17.25586474 28.69489790 C 11.62709221 17.25187286 26.80477373 C 12.06269392 18.64260011 26.43980930 H 13.03337076 18.85907519 26.90730453 C 11.27277925 23.34968898 28.76919717 H 11.23984629 24.33252813 29.23823138 C 12.53189088 22.76094650 28.50542021 H 13.43584904 23.30572847 28.77705806 C 12.64920470 21.51229772 27.90929457 H 13.62561286 21.07250476 27.70932915 C 11.45131388 20.86128741 27.58275275 NAME = C29H56FNOSi3:GW5000.v0 # Number of atoms: 91 # Common name: Unknown # InChI=1S/C29H56FNOSi3/c1-25(2,3)21-19-22(26(4,5)6)24(23(20-21)27(7,8)9)34(30)31(33(16,17)18)35(32-34,28(10,11)12)29(13,14)15/h19-20H,1-18H3/t34-/m0/s1 # SMILES : CC(c1cc(c(c(c1)C(C)(C)C)[Si@@]1(F)O[Si](N1[Si](C)(C)C)(C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: QUGMUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.90627565 36.54895145 40.50898973 C 35.11155522 37.71797097 40.38719681 C 35.68265243 38.90325024 39.90228022 H 35.06711846 39.79863760 39.87271099 C 37.00504730 38.98002413 39.48702819 C 37.68885285 37.76670198 39.38555856 H 38.67946800 37.76723575 38.93346867 C 37.17073638 36.54842780 39.82601057 C 33.60277095 37.79497662 40.69252837 H 33.66478167 39.82505152 41.51671391 C 32.99443038 36.43620609 41.05109868 H 33.16887606 35.69231222 40.26362536 H 31.90859905 36.53397537 41.18975589 C 32.87758358 38.26105927 39.40530916 H 33.07276677 37.56793382 38.57588747 H 33.18975773 39.26264701 39.08654200 H 31.79220052 38.28913840 39.57988767 C 37.69465612 40.29538417 39.11050740 C 36.76694035 41.50922058 39.28221668 H 36.40946401 41.60736951 40.31663673 H 35.89184154 41.45582226 38.61950660 H 37.31189621 42.42962667 39.03170855 C 38.15897032 40.24191725 37.63848277 H 38.65398211 41.18273679 37.35787472 H 37.30435232 40.09062864 36.96507802 H 38.87157408 39.42572455 37.46231669 C 38.91768131 40.48399535 40.03661273 H 38.60629511 40.52072482 41.08945703 H 39.44053503 41.42158620 39.79870034 H 39.63658581 39.66087310 39.93178661 C 38.00527067 35.30560194 39.40006180 C 38.17269675 35.39160956 37.85829616 H 37.19329023 35.39533649 37.36026278 H 38.73298558 34.51564564 37.50189855 H 38.71530836 36.28733106 37.53418934 C 39.39901268 35.31818000 40.06437741 H 39.30141901 35.25705754 41.15380827 C 37.34283739 33.94207387 39.65840434 H 36.30971131 33.90986028 39.28940713 H 37.35380856 33.65341643 40.71308428 H 37.90729133 33.16928802 39.11810440 Si 37.00462747 35.62017670 44.05792197 Si 35.74251378 35.34129626 41.96081928 Si 33.84178417 35.54061404 44.61686851 N 35.27666952 35.75440276 43.61723160 O 37.32922141 35.15892788 42.46433087 F 35.00808904 33.95352909 41.57264432 C 37.73593658 37.34566074 44.46861751 C 37.41577092 38.30605828 43.30588198 H 37.88135851 37.98978413 42.36400299 H 37.80154060 39.31100667 43.54643188 H 36.33689716 38.40139476 43.13086153 C 39.26488062 37.29373300 44.64463213 H 39.76529158 36.88589714 43.75491880 H 39.57272005 36.69578844 45.51256739 H 39.65476753 38.31368042 44.79993387 C 37.07916920 37.89377386 45.75032565 H 35.99071513 37.99507826 45.63443240 H 37.47576420 38.89848525 45.97276933 H 37.27158240 37.26689088 46.63141163 C 37.63846228 34.14012594 45.11777281 C 39.03102951 33.78021510 44.54078977 H 38.98461282 33.55881097 43.46754583 H 39.40848801 32.88180512 45.05627401 H 39.77193406 34.57528193 44.69118682 C 37.79760122 34.40751915 46.62366813 H 38.52271533 35.20756090 46.82494120 H 38.17632119 33.49963217 47.12216802 H 36.85694710 34.67903507 47.11586373 C 36.71953054 32.92441026 44.88313547 H 36.58220057 32.71370247 43.81375895 H 35.72488312 33.04957509 45.32591141 C 33.34966456 38.81793115 41.81780498 H 32.28221405 38.86751877 42.07507086 H 33.90887388 38.55111697 42.72170615 H 33.37985596 36.03510891 41.99419412 C 34.30691919 35.30737086 46.43157469 H 34.80224713 34.35365662 46.64088840 H 33.37211544 35.31923837 47.01103006 H 34.93594643 36.11934683 46.81840299 C 32.87360877 34.02485083 44.06079926 H 33.50663290 33.12805023 44.07445749 H 32.48106278 34.13212244 43.04149363 H 32.02111580 33.85687808 44.73469127 C 32.67192975 37.01981152 44.65131965 H 32.12354748 37.17563606 43.71746789 H 33.19572002 37.95255108 44.90062292 H 31.92845578 36.83652467 45.44138472 H 39.99105962 34.45893309 39.71691111 H 39.96153481 36.22860623 39.81747937 NAME = C7H11NOS2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C7H11NOS2/c1-5(9)8-6(10)11-4-7(8,2)3/h4H2,1-3H3 # SMILES : CC(=O)N1C(=S)SCC1(C)C # Smarts: Unknown # Reference code: ZOWCIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.63592073 26.86385252 37.55484305 H 26.33309032 26.34516721 37.42993238 H 26.30639087 26.83509579 40.00001946 S 25.82148691 32.26778719 38.76990266 O 23.36366762 28.73441527 38.08486855 N 25.47498593 29.61204747 38.13321681 C 26.26023333 30.70279873 38.49031771 C 26.10951654 28.26168355 38.37709493 C 27.61284340 28.52760334 38.15024286 C 24.08280685 29.68299751 37.82050272 C 23.56354368 30.88545214 37.07759138 C 25.83221390 27.80915833 39.81864681 H 24.33320087 31.40857229 36.50234881 H 23.13941255 31.60641305 37.78690814 H 22.75934614 30.52370406 36.42569314 H 25.70884620 27.59779771 36.33641279 H 26.23231022 28.52878512 40.54466790 H 24.75419635 27.70633981 39.97975374 S 27.92419126 30.21420358 38.73763901 H 27.87386828 28.46018485 37.08566621 H 28.22462495 27.81499034 38.71512856 NAME = C14H21NO(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H21NO/c1-13(2,3)10-7-8-11(14(4,5)6)15-12(16)9-10/h7-9H,1-6H3 # SMILES : O=c1cc(ccc(n1)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: QUMJAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.02923298 49.35564644 51.73972503 H 46.01873002 50.82330588 51.80818747 C 45.65526057 48.27875268 54.16620770 H 44.84071621 48.73124215 54.74359572 H 45.22649284 47.55223892 53.46219582 H 44.69934960 50.58971544 52.97709192 C 47.57774564 48.64585122 52.59441175 H 47.15113235 47.88804865 51.92276264 H 48.14952996 49.35258498 51.97872480 O 46.32438148 51.81495671 57.27283856 N 46.71968130 50.31112615 55.60352744 C 47.12959386 51.20346210 56.58022008 C 48.58308634 51.30030276 56.82006049 C 49.45732641 51.70059131 55.85588129 C 49.03793100 51.89651114 54.48143880 C 47.98620487 51.34392920 53.81365221 C 47.05670418 50.36792889 54.35512826 C 50.92500140 52.03860088 56.17924353 C 51.29343188 51.69879607 57.63177026 C 51.84664851 51.22193339 55.24517137 C 51.16072216 53.55082315 55.96240882 C 46.44987465 49.33737887 53.39028793 H 48.89459385 51.19517005 57.85873867 H 49.70020187 52.51305291 53.87053916 H 47.91354796 51.56430446 52.74760873 H 52.35680113 51.91650172 57.79887794 H 51.13447447 50.63520935 57.85689497 H 50.71977989 52.29468926 58.35444072 H 52.90020290 51.44547580 55.46322094 H 51.69040725 50.14387378 55.38709744 H 51.67161466 51.44835100 54.18536942 H 50.97814045 53.86104553 54.92527227 H 52.20252445 53.80626634 56.20157456 H 50.50451474 54.14476022 56.61224612 H 46.29550106 47.73668889 54.87379692 H 48.28228561 48.14080964 53.26940698 NAME = C11H11NO3(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H11NO3/c1-7(13)15-10-9(12-11(10)14)8-5-3-2-4-6-8/h2-6,9-10H,1H3,(H,12,14)/t9-,10+/m1/s1 # SMILES : CC(=O)O[C@@H]1C(=O)N[C@@H]1c1ccccc1 # Smarts: Unknown # Reference code: BUFHEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.06708654 47.86044476 41.22192159 C 45.09507350 45.99994894 40.72269408 H 45.79119843 45.39702505 41.30585216 C 44.05799666 45.38606833 40.01831235 H 43.93931445 44.30315720 40.05099634 C 43.17044800 46.16721631 39.27491440 H 42.35748950 45.69653076 38.72221146 C 43.31975248 47.55286902 39.23994956 H 42.63364223 48.16004030 38.64777622 C 44.36070297 48.17528838 39.94093171 C 45.68699741 48.67483337 36.91865741 C 46.45468704 47.51824773 36.34639393 H 46.20760798 46.61968307 36.93036478 H 46.15874485 47.35772755 35.30638526 O 46.30657609 49.14575809 38.05038217 O 44.65078045 49.13387402 36.49049672 C 44.53518495 49.66520567 39.81359368 H 43.55984890 50.15429619 39.67511319 C 46.37700993 50.74129788 39.95254014 C 45.59531246 50.15388703 38.74707208 H 45.19691494 50.90520393 38.05385067 N 45.38232385 50.33137532 40.81315678 H 45.23234568 50.51609711 41.80175498 O 47.41322730 51.34383915 40.10678038 H 47.53521445 47.67962503 36.42566734 NAME = C16H19Cl2NO3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C16H19Cl2NO3/c1-19-9-6-10(8-3-4-11(17)12(18)5-8)14(16(21)22-2)15(19)13(20)7-9/h3-5,9-10,13-15,20H,6-7H2,1-2H3/t9-,10+,13-,14+,15-/m1/s1 # SMILES : COC(=O)[C@@H]1[C@H]2[C@H](O)C[C@H](N2C)C[C@H]1c1ccc(c(c1)Cl)Cl # Smarts: Unknown # Reference code: QUQDIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.78769076 24.61227583 35.07661152 C 23.75604368 26.83189018 32.69992320 H 23.14596675 27.02544583 31.80886338 C 23.29678950 27.69734382 33.91231403 H 22.22529399 27.92865832 33.84139296 O 22.32660540 26.42582121 35.83313810 H 21.94262164 27.23530678 36.20348343 C 23.53299576 26.78468083 35.14097806 N 23.57611782 25.43647290 33.13587120 C 22.22379606 24.90338485 32.99686651 H 22.20686214 23.87788973 33.38760262 H 21.97414163 24.85504569 31.92839430 H 21.43626825 25.47702362 33.51939602 H 23.83820426 28.65005153 33.97732250 Cl 32.08358063 27.05714193 32.76531570 C 25.67300109 25.56916673 34.41697500 H 26.02422746 26.32981982 35.12744492 C 26.12867690 25.91811818 32.98251722 H 25.95557827 25.00833353 32.39439583 C 27.61011802 26.22536519 32.92614314 C 28.14009648 27.37799996 33.51673531 C 29.50735831 27.64911365 33.47781790 C 30.37967095 26.75637553 32.83761112 C 29.86063335 25.60209169 32.24942038 H 30.54239038 24.91015596 31.75793024 C 28.49407019 25.34145458 32.29549119 H 28.10523803 24.42726849 31.84795548 C 25.25796764 27.03340314 32.36825543 H 25.41372866 27.02279205 31.28099029 H 25.58550241 28.02372673 32.71623390 H 24.24579506 27.22504604 35.85773107 C 26.26398830 24.24186846 34.85143344 O 26.45039949 23.27759870 34.13735535 O 26.52333608 24.25049137 36.18630282 C 27.02697362 23.00807055 36.71903896 H 27.17813160 23.18897576 37.78659685 H 27.97350352 22.73808216 36.23506429 H 26.30280983 22.19890239 36.56273764 Cl 30.09815986 29.09598884 34.22873277 H 27.49366985 28.09372373 34.02414166 NAME = C22H18N2O2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C22H18N2O2/c25-21-19-13-7-8-14-20(19)23(15-17-9-3-1-4-10-17)22(26)24(21)16-18-11-5-2-6-12-18/h1-14H,15-16H2 # SMILES : O=c1c2ccccc2n(c(=O)n1Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: QUYHOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 67.54635461 54.48945646 54.79297612 C 70.19107713 54.84905746 55.60119344 H 71.22512317 54.99664052 55.91277437 C 69.40246044 55.95121750 55.27018883 H 62.50378689 56.02280484 54.30162039 H 66.51271533 54.34193072 54.47995732 C 68.33486791 53.38578448 55.11765740 H 67.91164485 52.38335522 55.05408152 C 69.65887719 53.56123447 55.52394867 H 70.27413322 52.69779571 55.77577450 O 64.58143102 56.77368884 55.09944563 O 63.30562089 56.34338964 50.71564478 N 66.22974982 56.80111020 53.50449286 N 63.94092584 56.58190905 52.90579839 C 64.89776043 56.72398705 53.91549388 C 65.63386256 56.54591245 51.17450205 C 64.21208854 56.48007831 51.53145001 C 66.00335908 56.45476200 49.82639050 H 65.20574313 56.33627390 49.09436931 C 67.33784676 56.51557639 49.45376206 H 67.62243081 56.44356028 48.40525000 C 68.31555446 56.66644108 50.44455277 H 69.36917688 56.70685791 50.16832657 C 66.61750904 56.70512008 52.17010985 C 67.97057732 56.75908397 51.78759064 H 68.75396347 56.84915473 52.53465046 C 67.22592156 57.00042925 54.55951063 H 66.65138190 57.28720165 55.44936174 H 67.86477519 57.85151224 54.28394795 H 69.82592145 56.95636341 55.32417329 C 62.52488051 56.53268758 53.33390693 H 62.00714276 55.92877336 52.58175329 C 61.89369384 57.90442389 53.43952580 C 61.86130987 58.57955139 54.66647341 C 61.28323935 59.84601027 54.76162451 C 60.73281636 60.45217933 53.63103032 H 60.28009829 61.44108212 53.70582767 C 60.76043106 59.78460347 52.40490261 H 60.32793543 60.25048871 51.51919874 C 61.33630008 58.51769470 52.30889412 H 61.36291400 57.99546646 51.35249278 H 62.30191673 58.10849936 55.54492133 H 61.26158723 60.36012916 55.72277305 NAME = C17H14N2O4(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H14N2O4/c1-22-16-8-3-12(10-17(16)23-2)9-14(11-18)13-4-6-15(7-5-13)19(20)21/h3-10H,1-2H3/b14-9+ # SMILES : N#C/C(=C\c1ccc(c(c1)OC)OC)/c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: QUZREJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.42352430 21.84564545 20.50775693 H 17.91687840 22.25539889 21.39059823 O 21.04806442 21.51958921 24.60183966 C 21.82250028 21.12293441 25.73375787 H 21.18932308 20.67590213 26.51533071 N 15.82366049 25.11426777 21.79243820 C 18.34080766 23.75561492 23.70038055 H 17.78750980 24.01479826 22.80431856 C 19.34734230 22.80695197 23.61637642 C 18.98961745 22.47820364 21.28740141 H 19.11463655 23.53734444 21.01546320 C 15.94782327 25.46176281 22.90003602 C 13.90777430 27.13860802 23.94332979 H 13.70086714 26.51533935 23.07411630 H 12.04826577 28.23650383 23.78461609 O 11.23456688 30.01375284 25.19397333 O 12.53908211 30.58844271 26.85347342 N 12.26758492 29.90612859 25.86066407 C 18.02522124 24.38591049 24.92973513 C 20.08772936 22.45278174 24.78352566 C 19.78407661 23.07341573 25.99825365 H 20.33965987 22.81665780 26.89714663 C 18.77037291 24.02386532 26.06795390 H 18.54817912 24.49693054 27.02464995 C 16.99568154 25.37834801 25.10895816 H 16.93953441 25.75657622 26.13179486 C 16.06750209 25.91074262 24.24746427 C 15.10585202 26.95248624 24.66189528 C 12.97867256 28.09526228 24.32941898 C 13.24750636 28.88780526 25.44353900 C 14.43275895 28.74670783 26.16564987 H 14.62008641 29.39989490 27.01461075 C 15.35437366 27.78905300 25.76955400 H 16.29437840 27.71299459 26.31362831 H 22.52408484 20.37205153 25.35932894 H 22.38338281 21.97236040 26.15274764 NAME = C23H20BrN3O2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H20BrN3O2/c1-23(29,15-8-4-3-5-9-15)21-22(28)27(2)19-12-11-16(24)14-17(19)20(26-21)18-10-6-7-13-25-18/h3-14,21,29H,1-2H3/t21-,23-/m0/s1 # SMILES : Brc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)[C@](c1ccccc1)(O)C)c1ccccn1 # Smarts: Unknown # Reference code: RAMSED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.64486675 23.72729900 19.73442258 N 18.07215330 23.23689660 15.71654139 N 19.26997364 23.25359291 18.40649449 N 22.11376097 21.46272426 17.31416970 C 17.42497559 23.47026525 16.91543095 C 18.27334410 24.20216367 17.95766919 C 20.28371551 23.02290059 17.64521835 C 21.71471758 24.08569621 15.90310540 C 21.89237115 24.65801511 14.65383095 C 20.82875358 24.75947504 13.75524890 C 19.57706627 24.29613396 14.13653017 C 17.30904985 22.54210097 14.67638740 C 17.45726838 24.75036338 19.17165565 C 16.57514721 25.93233544 18.72605971 C 18.46776091 25.18544773 20.23348807 C 18.56970434 24.48627496 21.44047273 C 19.52214806 24.84979994 22.39407444 C 20.39287915 25.91334640 22.15434514 C 20.29875307 26.61652847 20.95214659 C 19.34244868 26.25634866 20.00318580 C 21.33332093 22.11639792 18.19311445 C 21.45815136 21.97212603 19.58377741 C 20.45214438 23.61563208 16.30169319 C 19.36209322 23.73340638 15.40559458 H 18.74453946 25.06192170 17.44263699 H 22.55489149 23.99189356 16.58599349 H 18.74499036 24.38743694 13.44065627 H 16.62251094 21.84762653 15.16977108 H 18.00137633 21.99323723 14.03071393 H 16.70876829 23.23615723 14.06994795 H 16.17562169 23.32659571 18.97197864 H 15.84836676 25.60443587 17.97142641 H 16.02488199 26.30925613 19.59583165 H 17.89777069 23.64920107 21.61354637 H 21.13864613 26.19455967 22.89798860 H 20.79979829 22.54126637 20.23811464 H 19.58445943 24.29456685 23.33073527 H 20.97449079 25.20486388 12.77317825 H 17.16252691 26.75915346 18.30477265 H 20.97175258 27.45031203 20.75087932 H 19.29170520 26.81950192 19.07003730 C 23.03583335 20.62706406 17.80626295 C 23.23158636 20.40994103 19.17081819 C 22.42518980 21.10300880 20.07525982 H 23.64963800 20.10546241 17.06777449 H 24.00225018 19.71952668 19.51204250 H 22.55339326 20.97120594 21.14967439 Br 23.61064559 25.30673580 14.15092536 NAME = C6H15N3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C6H15N3/c1-7-4-8(2)6-9(3)5-7/h4-6H2,1-3H3 # SMILES : CN1CN(C)CN(C1)C # Smarts: Unknown # Reference code: RANWOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 40.46490090 37.35714269 23.27730384 C 40.19490882 37.30613529 24.70755558 H 39.64071836 36.38249955 24.93324992 C 43.48635520 37.60487516 23.25350827 H 43.70122649 37.78451169 22.19160373 H 43.15571052 36.55973267 23.37565604 C 41.18725828 37.21243425 26.89503802 H 40.63841877 36.28648998 27.11513937 H 42.14392522 37.17599283 27.43338415 C 39.23897274 37.30738049 22.50181434 H 39.48198838 37.30585838 21.43072760 H 38.69281279 36.38114544 22.72734731 N 42.50481702 38.59105693 23.71081930 C 42.21800303 38.50819305 25.12806089 H 43.15833278 38.48160150 25.69627011 H 41.66577960 39.43280051 25.41657266 H 39.54040739 38.17450197 25.01677623 C 41.26061353 38.55534489 22.97026530 H 40.69098819 39.48067534 23.22005502 H 41.47021115 38.56493832 21.89150216 H 40.59779834 38.06487263 27.30101803 H 38.55572886 38.16412133 22.69708122 H 44.41956700 37.74686259 23.81475500 NAME = C8H8Br2:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H8Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2 # SMILES : BrCc1ccccc1CBr # Smarts: Unknown # Reference code: RICVAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.66447075 30.87371664 34.69651071 C 26.19337280 30.38351981 33.47236167 H 25.43860852 29.59588653 33.47569388 C 26.66854440 30.88297933 32.26147142 C 26.14639681 30.27946360 35.96002265 H 26.89534853 30.21129108 36.75293865 H 25.68794759 29.30184264 35.79540215 Br 24.67609694 31.37484133 36.76068637 Br 29.62390308 31.40035869 36.76068637 H 28.01135724 32.29089696 31.32126729 C 27.63552925 31.90148335 34.69651071 C 28.10662720 32.39168019 33.47236167 H 28.86139148 33.17931347 33.47569388 C 27.63145560 31.89222067 32.26147142 C 28.15360319 32.49573640 35.96002265 H 27.40465147 32.56390891 36.75293865 H 28.61205240 33.47335736 35.79540215 NAME = C32H27NO10:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C32H27NO10/c1-3-39-25-13-7-22(8-14-25)30(34)42-27-17-18-29(43-31(35)23-9-15-26(16-10-23)40-4-2)28(19-27)32(36)41-20-21-5-11-24(12-6-21)33(37)38/h5-19H,3-4,20H2,1-2H3 # SMILES : CCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)C(=O)OCc1ccc(cc1)N(=O)=O)OC(=O)c1ccc(cc1)OCC # Smarts: Unknown # Reference code: REHLUL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.47498651 29.92066023 23.90515843 C 22.95722299 32.04987305 21.29006984 C 22.28426365 31.36426199 22.31532949 H 21.22591937 31.53030614 22.50153071 O 22.38124170 32.95426121 20.45781478 C 20.98416159 33.25145963 20.62361084 H 20.39561379 32.32684148 20.49993245 H 20.80998004 33.63588128 21.64261765 C 20.60868061 34.28157899 19.57937316 H 19.54510154 34.53673527 19.67350191 H 21.19598550 35.19969477 19.70579822 H 20.78222322 33.89493372 18.56732004 C 28.37551343 28.76173130 24.64694577 H 28.62541273 29.81041108 24.49887455 C 27.17148299 28.25741629 24.18095426 C 26.84817510 26.91002420 24.35781116 H 25.90519153 26.51303263 23.99104762 C 27.75441033 26.08487488 25.01358387 H 27.53296968 25.02984954 25.16545729 O 26.36737842 29.13407766 23.46189561 C 25.01984129 29.24461166 23.78300734 O 24.49707682 28.61828708 24.67966793 C 24.34753302 30.21794427 22.89945806 C 30.83357687 24.56665798 27.89408301 C 30.73604628 24.03473637 29.19204857 H 29.84816897 24.25575242 29.78310228 C 31.75551975 23.26073961 29.71524439 H 31.69945158 22.85021907 30.72224518 C 29.76308353 25.46134458 27.41983576 O 28.90321264 25.97122769 28.10576199 O 29.85513818 25.67479005 26.05072085 C 28.96628589 26.58267973 25.48889616 C 29.29805197 27.93835454 25.31111648 C 30.55373808 28.61612209 25.74939947 O 30.83032993 29.76780399 25.46739865 O 31.36658586 27.82940499 26.50409817 C 32.58393630 28.47714055 26.95004185 H 33.23821149 28.65184068 26.08497326 H 32.32614629 29.45983880 27.37198237 C 33.24226540 27.59206586 27.96817819 H 32.64342519 26.08881591 30.98069356 C 32.55332528 27.20914071 29.12830047 H 31.52036076 27.52440276 29.27378413 C 25.01178025 30.91072312 21.87015844 H 26.07178472 30.73527797 21.69989869 C 24.32674183 31.81348411 21.07543734 H 24.82881681 32.35652869 20.27596375 C 36.01483435 21.27177385 29.82027949 H 36.96426715 21.04241836 29.31888693 H 36.23109778 21.88304936 30.70460833 H 35.55758577 20.32800327 30.14316328 C 35.10345698 22.01774961 28.87032649 H 34.88207903 21.42275043 27.96811804 H 35.56034173 22.97064822 28.55706696 O 33.87510280 22.28694442 29.57282742 C 32.91339021 23.01273097 28.95441523 C 33.01633856 23.53070407 27.65318639 H 33.90463156 23.35623952 27.05128234 C 31.97758249 24.29657652 27.13394147 H 32.06580009 24.71739338 26.13467335 C 34.55920355 27.15637894 27.77936888 H 35.09843767 27.44622290 26.87712815 C 35.18715933 26.35135853 28.72539718 H 36.20693710 25.99832046 28.59301551 C 34.47641326 25.98609477 29.86503104 C 33.16495273 26.40631071 30.08202321 N 35.12097206 25.10930752 30.86341808 O 34.48644526 24.83591011 31.88251897 O 36.25926477 24.69729176 30.61223087 NAME = C12H9BrN2O(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H9BrN2O/c13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11/h1-7H,14H2 # SMILES : Brc1ccc(c(c1)C(=O)c1ccccn1)N # Smarts: Unknown # Reference code: ZUHJUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 51.50232278 57.13134664 48.16386150 H 51.23239580 56.15134232 48.06270594 H 51.49462017 57.77679568 47.38718244 N 51.02746156 54.78524334 52.70166329 C 51.55554685 55.23748087 50.33462445 C 51.44261685 54.30214922 51.51807871 C 50.85314560 53.91349422 53.70253495 H 50.49759222 54.33613518 54.64537493 C 51.10284198 52.54533155 53.58793010 H 50.95441496 51.88613396 54.44253615 Br 53.88424980 58.91674562 53.46398208 C 52.05254638 56.60857812 50.47842859 C 52.00855319 57.51158299 49.36230819 C 52.50129550 58.82688659 49.53829298 H 52.46006050 59.52094826 48.69749137 C 53.04350317 59.24056171 50.73914062 C 53.11042107 58.34302160 51.81523999 C 52.62306736 57.05898074 51.69171093 H 52.65955090 56.38084646 52.53767022 C 51.54277697 52.05292771 52.35908571 H 51.75193875 50.99132950 52.22713136 C 51.70150716 52.94118013 51.30075349 H 52.01300074 52.60798039 50.31265715 H 53.42358702 60.25515520 50.84716389 NAME = C34H34O4:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C34H34O4/c35-33(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(38-32(37-30)24-14-5-15-25-32)34(36,28-20-10-3-11-21-28)29-22-12-4-13-23-29/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2/t30-,31-/m1/s1 # SMILES : OC(c1ccccc1)(c1ccccc1)[C@@H]1OC2(O[C@H]1C(c1ccccc1)(c1ccccc1)O)CCCCC2 # Smarts: Unknown # Reference code: REPFOH02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 59.37751569 63.14051892 50.62298256 O 60.89251456 60.63388302 54.06778215 O 58.69939388 60.05463513 52.53031769 C 60.73656685 62.28482684 52.32381357 C 59.30219198 62.25644315 51.74353726 C 60.62434727 63.87264561 50.67894212 C 60.34241509 65.36850901 50.57919981 C 61.63810173 66.18908805 50.56553503 C 60.94615585 62.04597405 53.85664541 C 59.89799103 62.76449705 54.71863298 C 59.53705581 64.10647970 54.50792173 C 58.56263364 64.71648953 55.29764172 C 59.26675371 62.06485100 55.75375817 C 58.73591943 60.86894427 51.31613309 C 57.30001302 60.95260732 50.79425117 C 56.57374150 62.14641893 50.72070402 C 55.24514051 62.14024419 50.28670100 C 54.62629567 60.94565840 49.92451905 C 55.34480218 59.74879326 49.99370005 C 56.66902357 59.75415920 50.42143576 C 59.64875634 60.17238001 50.31634250 C 60.57239943 59.20028275 50.71855041 C 60.46808621 59.96527882 48.04025566 C 59.60131236 60.54330860 48.96569718 H 61.36495936 61.52965624 51.82154554 H 58.60226461 62.67121456 52.49129426 H 59.69054124 65.65207876 51.41735645 H 59.77340337 65.53663844 49.65185019 H 61.39954661 67.25633806 50.44882332 H 61.03585593 63.48950260 48.61003493 H 60.02252419 64.67408851 53.71668212 H 58.29590715 65.75738657 55.11182825 H 59.55415601 61.03082952 55.93545017 H 57.04606369 63.09304731 50.97421701 H 54.69591797 63.08006547 50.23000426 H 53.59029090 60.94450394 49.58584820 H 54.87229269 58.80888535 49.70832706 H 57.23064898 58.82102098 50.46764561 H 60.61720099 58.89096452 51.76033455 H 60.41827981 60.26750464 46.99414052 H 58.88217186 61.29333698 48.64145818 H 60.08202134 60.30988537 53.61070914 H 57.89811407 60.31609235 53.01438642 C 57.93353317 64.00480791 56.32046803 C 58.29468622 62.67714710 56.54743464 H 57.17261844 64.48305792 56.93725123 H 57.82037825 62.11090429 57.34961080 C 61.43842842 58.62062408 49.78958954 H 62.15083021 57.86450120 50.11962855 H 62.07024235 58.54945110 47.72534926 C 62.58161179 65.72306919 49.45040106 C 62.86470978 64.21998194 49.55175080 C 61.57021540 63.39741522 49.56836287 C 62.38801161 62.45968070 54.18978708 C 62.70765450 63.60872896 54.91712175 C 64.03985989 63.95574318 55.15182570 C 65.07260201 63.15681792 54.66379661 C 64.76176705 61.99969120 53.94622898 C 63.43240431 61.65356158 53.71462810 C 61.39319495 59.00324732 48.44896666 H 62.14074244 66.08302260 51.53987750 H 62.12553028 65.94478908 48.46983008 H 63.52325429 66.29009057 49.49056374 H 63.50068640 63.89046839 48.71724467 H 63.42722018 64.01417677 50.47624594 H 61.78470912 62.32885713 49.70227880 H 66.11240306 63.42763005 54.84774128 H 65.55946636 61.35921180 53.56881369 H 63.19445401 60.73856109 53.17416354 H 61.91464964 64.24014985 55.31307491 H 64.26734960 64.85497906 55.72484609 NAME = C10H12N4O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H12N4O2/c1-3-16-9(15)5-8-4-7(2)13-10-11-6-12-14(8)10/h4,6H,3,5H2,1-2H3 # SMILES : CCOC(=O)Cc1cc(C)nc2=[N]=C[N]n12 # Smarts: Unknown # Reference code: ZUHVED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 19.35108283 19.93702628 33.26946934 N 20.27152347 21.75299570 32.20175820 N 19.16542372 22.12142165 32.88872012 N 17.49752570 21.11413134 34.29386156 C 20.32073037 20.43884738 32.47433536 C 18.60285442 21.01140110 33.54320653 C 16.94887107 22.32057888 34.39591610 C 17.48887812 23.46783621 33.74677728 C 18.62396164 23.36809571 32.97749966 C 15.71499237 22.44987939 35.24117845 H 21.11739701 19.82719670 32.06082653 H 15.43441594 21.47020368 35.63903761 H 14.87629470 22.85460358 34.65661689 H 15.88660514 23.14005186 36.08001846 H 17.01138293 24.43871407 33.86342995 O 20.90265361 24.68381440 34.08521653 O 21.43222909 25.47498092 32.01510430 C 19.31012155 24.47857945 32.25659584 C 20.63319710 24.86728726 32.91871902 C 22.71966085 25.94574918 32.51164469 C 22.61936979 27.35653594 33.06111955 H 18.66543698 25.36842884 32.25133870 H 22.22039896 28.04683394 32.30677763 H 21.97781354 27.39005579 33.95018088 H 23.07598611 25.23983949 33.27194221 H 23.37348483 25.89740772 31.63308311 H 23.61843529 27.70957647 33.35141615 NAME = C6H10O4S2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H10O4S2/c1-3-4(2)6-11(7,8)5(3)12(6,9)10/h3-6H,1-2H3/t3-,4-,5-,6+/m1/s1 # SMILES : C[C@@H]1[C@@H](C)[C@H]2S(=O)(=O)[C@@H]1S2(=O)=O # Smarts: Unknown # Reference code: ZUMKAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.49354535 34.15467967 24.98805818 H 27.47979058 32.97500812 27.25022921 H 25.75648670 33.14388463 26.84582431 H 26.32912910 33.60435006 28.45686445 S 27.88544403 37.38178689 26.53209608 O 26.51356682 37.85057791 26.42071277 C 28.30689737 36.10433533 25.24711923 C 27.11268290 35.13141759 25.32145817 C 26.80976418 35.02636100 26.88285484 C 27.97356522 35.80220702 27.53241122 C 25.90205018 35.49659324 24.46525898 H 28.71948928 36.41980967 24.28633925 H 25.90102997 35.61164814 27.08749762 H 25.11087786 34.74865962 24.61363534 H 26.16254445 35.49210360 23.39844619 H 25.49641001 36.48104299 24.72292181 H 28.07313246 35.86663066 28.61812537 O 29.50340409 33.86061031 26.29471596 S 29.43804524 35.29831750 26.50194930 O 30.65023054 36.02952464 26.79303827 O 28.94164307 38.33286203 26.79420813 NAME = C17H29NO(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3 # SMILES : CN(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C # Smarts: Unknown # Reference code: RITFUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.54184111 52.67686577 49.19533332 C 20.70588923 52.20205719 48.58175150 H 20.64315097 51.35639665 47.89938663 C 21.95944191 52.76359499 48.80981652 C 18.17462001 52.02211568 48.91482007 C 17.20614766 53.05213309 48.28679519 H 16.24609244 52.56919466 48.05324275 H 17.62190277 53.44695294 47.34931552 C 17.57759716 51.44556298 50.22034473 H 17.39678773 52.22283140 50.96910178 H 18.25729525 50.69984839 50.65581157 H 16.62152644 50.94606222 50.00612081 C 18.29590337 50.85251492 47.91984523 H 17.29901714 50.42249923 47.75278904 H 18.94104148 50.04787164 48.29920455 H 18.68243561 51.17491699 46.94305346 C 23.19173973 52.22663153 48.12190541 H 22.89707677 51.37819587 47.46180947 H 23.61829650 52.99921577 47.46152743 C 23.84085533 50.72703869 49.90843476 H 23.64844668 49.79343150 49.33289232 H 22.92247203 50.98717103 50.44883431 H 24.62860437 50.51721647 50.64407053 C 25.49402671 51.55362580 48.36939834 H 25.80370737 52.43001472 47.78391350 H 25.42349824 50.68525181 47.67568364 O 18.53498499 54.22907527 50.68164739 H 18.76635452 54.97244392 51.25745090 C 19.68631660 53.76955371 50.08096120 C 22.05693157 53.83795046 49.69279514 H 23.04616760 54.25047441 49.87637494 C 20.94359099 54.36776173 50.34998159 C 21.10325469 55.55452785 51.32723376 C 22.57193722 56.00869511 51.43596603 H 23.22438174 55.20894335 51.80996185 H 22.63718795 56.84791461 52.14182762 H 22.96845844 56.35480153 50.47239124 C 20.30943671 56.79184926 50.83356330 H 20.65812383 57.08818965 49.83566483 H 20.46713907 57.63799284 51.51706890 H 19.22313740 56.64448848 50.75193246 C 20.67416354 55.14930892 52.76125180 H 19.62543537 54.83504948 52.85849253 H 20.82337564 55.99114483 53.45197628 H 21.28496329 54.30698573 53.11145069 H 17.01068993 53.89512650 48.95661370 H 26.28240072 51.33419896 49.10207378 NAME = C24H50O2:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C24H50O2/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26/h25-26H,1-24H2 # SMILES : OCCCCCCCCCCCCCCCCCCCCCCCCO # Smarts: Unknown # Reference code: RIWTIB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 65.04269648 71.95142796 69.17702176 H 65.07819910 71.90480892 71.74306941 H 65.11399551 71.86212686 74.30839619 H 65.14681685 71.82481396 76.87580315 H 65.17776313 71.79529411 79.44377792 H 65.20856450 71.77403559 82.01166889 H 65.24369353 71.76256889 84.58025909 H 65.27994424 71.76139973 87.14926670 H 65.31795030 71.77089172 89.71795562 H 65.35687386 71.78984559 92.28616846 H 65.39132719 71.81547873 94.86438995 O 66.45823527 73.53854923 66.47548468 H 66.49099010 74.50758248 66.45501896 H 65.27390908 73.29743532 98.03107351 C 65.08717251 73.15076599 66.63038538 H 64.48506999 73.50556646 65.77426744 C 64.45844364 73.62138973 67.94082849 H 63.38934924 73.34780736 67.92409954 H 64.48230784 74.72592788 67.97331609 C 65.12395438 73.05185904 69.19566790 H 66.20199229 73.27447659 69.16546161 C 64.52446224 73.58422391 70.49912613 H 63.44117386 73.37274540 70.51920491 H 64.61448586 74.68426189 70.51813286 C 65.17472678 73.00403875 71.75750083 H 66.25861525 73.20966215 71.73474226 C 64.58364148 73.54670452 73.06087013 H 63.49804551 73.34844944 73.07881707 H 64.68748923 74.64538667 73.07759042 C 65.22413529 72.96015376 74.32129437 H 66.31067813 73.15236147 74.30118092 C 64.63748699 73.51202452 75.62284856 H 64.75329589 74.60951646 75.63717509 H 63.54977679 73.32574061 75.63968028 C 65.26981001 72.92152565 76.88553834 H 66.35858404 73.10093465 76.86597574 C 64.68864245 73.48412935 78.18495890 H 63.59885596 73.31039851 78.20161559 H 64.81699488 74.58026639 78.19582042 C 65.31337085 72.89055336 79.44993511 H 66.40416626 73.05733210 79.43040343 C 64.73820883 73.46404440 80.74725443 H 63.64653614 73.30260976 80.76424356 H 64.87884101 74.55870871 80.75445590 C 65.35614359 72.86775909 82.01428552 H 66.44870527 73.02253443 81.99434931 C 64.78713941 73.45177332 83.30957546 H 64.93798233 74.54510031 83.31227376 H 63.69401191 73.30063521 83.32775007 C 65.40006820 72.85506822 84.57884776 C 64.83519840 73.44858990 85.87164121 H 63.74099058 73.30553127 85.89009437 H 64.99404929 74.54077997 85.86976284 C 65.44334933 72.85284033 87.14364521 C 64.88114353 73.45506413 88.43360431 H 65.04573346 74.54638247 88.42701217 H 63.78620305 73.31776487 88.45226008 C 65.48586222 72.86158095 89.70828472 C 64.92494858 73.47091260 90.99546986 H 65.09336562 74.56162428 90.98473114 H 63.82954833 73.33722774 91.01404164 C 65.52741547 72.87982559 92.27214923 C 64.96544939 73.49546995 93.55626565 H 65.13709549 74.58548508 93.53951713 H 63.86993795 73.36323506 93.57127414 C 65.56987065 72.90202499 94.83099359 C 65.00606096 73.52401308 96.09788710 H 65.19674892 74.61372991 96.09933597 H 63.90996483 73.37843454 96.13318055 O 65.63496944 72.89972222 97.22522577 H 66.49383355 73.00101638 84.55862785 H 66.53802922 72.99171619 87.12380035 H 66.58107123 72.99593942 89.68888649 H 66.62265894 73.01204087 92.25450507 H 66.66310027 73.03779721 94.83033339 NAME = C9H8O4:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H8O4/c10-6-4-2-1-3-5(8(6)12)9(13)7(4)11/h4-5H,1-3H2/t4-,5+ # SMILES : O=C1[C@@H]2CCC[C@H](C1=O)C(=O)C2=O # Smarts: Unknown # Reference code: ZUNTAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.60843175 20.21704396 21.85715346 H 24.26503495 18.42067538 22.98470015 H 23.52998292 20.41838624 21.77103009 H 24.90550852 19.69492487 20.93785255 C 24.65930432 19.95660995 24.43442752 H 23.58592134 20.13280409 24.60115557 H 24.98978674 19.26228810 25.21845014 O 23.90795976 23.49940819 22.08182574 C 25.36777791 21.59283447 21.85317129 C 24.53839875 22.61970080 22.61967655 O 23.96474505 23.21468015 24.89954614 C 24.56964120 22.46279963 24.17192993 H 25.93508089 18.95334120 23.00562969 O 27.83166526 21.14530539 24.61189816 O 27.77572078 21.43408011 21.79651953 C 26.79054665 21.27077427 24.00911552 C 26.75953468 21.42935771 22.45254191 H 25.46916054 21.94678801 20.82075848 C 25.42434215 21.30649208 24.68376814 H 25.56808608 21.44684300 25.76130690 NAME = C10H12O4(3):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3 # SMILES : COC(=O)c1c(C)cc(c(c1O)C)O # Smarts: Unknown # Reference code: BUNGIA01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.05500183 43.65465380 42.97483934 O 35.72896123 38.27698078 43.55374441 C 36.58083390 39.30865045 43.84028316 C 36.17375163 40.64098805 43.66014207 C 37.01135087 41.71089530 43.94018761 C 36.45979916 43.09439991 43.70685669 H 35.16605889 40.83964776 43.28803950 H 35.43099903 43.02360096 43.33417415 H 36.45397717 43.69334367 44.62625835 O 39.93287809 39.73206073 45.05329950 O 40.46548377 42.17730983 45.18845833 O 38.95089442 43.72932586 44.59605701 C 38.32359354 41.43344649 44.42515598 C 38.71422760 40.06402451 44.60071758 C 37.85180111 38.98968775 44.31190204 C 38.31475209 37.57652215 44.51505058 C 39.32563625 42.44131881 44.76565349 C 39.94737633 44.71367584 44.93433330 H 40.41225197 40.60758278 45.20728564 H 37.52908865 36.86358188 44.24893109 H 38.60631985 37.40543420 45.56083660 H 39.20455913 37.36332062 43.90607161 H 39.47243247 45.67876286 44.73671055 H 40.84299023 44.58989892 44.31351078 H 40.23159990 44.63249827 45.99050497 NAME = C8H9ClN2O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H9ClN2O2/c9-7-3-1-2-6(4-7)5-13-11-8(10)12/h1-4H,5H2,(H3,10,11,12) # SMILES : NC(=O)NOCc1cccc(c1)Cl # Smarts: Unknown # Reference code: RUJKAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.71102829 33.23766096 23.77366912 C 37.60974441 34.12358286 24.26207988 H 37.18993882 35.08036032 24.56675935 N 40.37068886 31.15112997 21.08913800 H 39.92099572 31.93641461 20.61768625 N 41.59950324 29.24454858 20.52094020 H 42.23198508 28.79308365 19.87353526 H 40.84130388 28.69758782 20.91257814 O 42.03860565 31.28755986 19.54436590 O 39.39125122 30.24691769 21.59053142 C 41.37923621 30.57733172 20.29256614 C 39.32659356 30.36038877 23.03776051 H 40.33523292 30.22009467 23.45331222 H 38.69378369 29.51011797 23.32661857 C 38.72468514 31.66275028 23.49159650 C 39.55179589 32.70008885 23.93542420 H 40.63133997 32.56292343 23.97681999 C 37.33913351 31.86393122 23.43384879 H 36.69166305 31.05865664 23.08524127 Cl 40.02552461 35.20202311 24.87076737 C 38.98796129 33.91758638 24.31691710 NAME = C12H9F3O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H9F3O3/c1-8-7-10(16)18-11(17-8,12(13,14)15)9-5-3-2-4-6-9/h2-7H,1H3/t11-/m1/s1 # SMILES : CC1=CC(=O)O[C@](O1)(c1ccccc1)C(F)(F)F # Smarts: Unknown # Reference code: ZUSYER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.79011883 26.48995569 22.32339410 C 32.24701426 25.68306723 23.09606113 C 31.64634268 25.19432309 24.32149185 C 32.16835642 24.13126344 24.97864382 H 30.69679351 25.62553825 24.62231074 H 31.46613795 22.33348584 25.87697498 C 31.54428158 23.40374380 26.11462913 H 30.54622287 23.79646720 26.33080508 H 32.17214306 23.49276545 27.01281528 F 36.04785082 24.19451829 22.34243541 F 35.92414481 22.83710276 24.05371957 F 34.56950224 22.58634268 22.35980112 O 33.36588290 23.59526085 24.62178056 C 34.17845131 24.46544949 23.81111592 C 34.87252183 25.51038006 24.67927235 C 35.18313666 26.76363615 24.14117895 C 35.83381604 27.71580927 24.92509428 C 35.19838404 23.49944531 23.12411835 H 34.90933812 26.99265784 23.11277138 H 36.06670059 28.69237112 24.50175306 C 36.18130005 27.42173483 26.24388158 C 35.87986035 26.16776314 26.77841519 C 35.23109789 25.21187706 25.99899232 H 36.68786535 28.16831277 26.85516086 H 36.15225679 25.93109206 27.80666807 H 35.00237111 24.23168645 26.41419527 NAME = C17H16O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H16O2/c18-16-13-17(19-16,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2 # SMILES : O=C1CC(O1)(Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: RUWBOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.19968722 43.45773183 43.43137224 C 40.38549372 45.12570775 44.53416125 H 39.37613147 44.71617961 44.56800980 C 40.66276608 46.35936070 45.12423863 H 39.87010801 46.92059295 45.61919234 C 41.95724860 46.87835514 45.07934153 H 42.16739208 47.84584889 45.53984552 C 42.70012660 44.94429002 43.85017787 H 43.49448174 44.38449946 43.35681085 O 44.92770586 43.20276315 46.83425216 O 45.55979406 44.66229480 45.15543942 C 45.05902944 44.30888967 46.39722240 C 48.46672209 45.20914875 46.25975442 H 48.30346886 44.60237568 45.36927284 C 49.37958939 44.78995712 47.22719367 H 49.92925425 43.85994886 47.08268637 H 50.30342544 45.22611200 49.13080128 C 44.39484885 46.73817736 44.43615251 H 44.35601888 47.81917763 44.63670861 H 44.84547882 46.62004072 43.43846694 C 42.99412225 46.17891578 44.44634730 H 47.12662450 46.72039142 44.38810470 C 44.81007734 45.74167237 46.83795617 H 45.41298865 46.04792176 47.69972022 H 43.75279311 45.97195073 47.00845816 C 45.37058947 46.11931348 45.45014855 C 46.72553684 46.84420403 45.40603631 H 46.52690964 47.91838071 45.53635041 C 47.74280254 46.39837792 46.42648375 C 49.58902802 45.55465679 48.37623474 C 48.88121294 46.74443274 48.55054802 H 49.04207745 47.35245607 49.44088524 C 47.96625015 47.15946016 47.58226229 H 47.41781652 48.09317818 47.72244700 NAME = C32H40NO6PSi:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C32H40NO6PSi/c1-9-21-38-29-22-26(27(23-28(29)36-6)39-41(7,8)32(3,4)5)30(31(34)37-10-2)33-40(35,24-17-13-11-14-18-24)25-19-15-12-16-20-25/h9,11-20,22-23H,1,10,21H2,2-8H3/b33-30- # SMILES : C=CCOc1cc(c(cc1OC)O[Si](C(C)(C)C)(C)C)/C(=N/P(=O)(c1ccccc1)c1ccccc1)/C(=O)OCC # Smarts: Unknown # Reference code: RUYDAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.54830434 42.30718224 53.89323923 H 30.36431784 41.32086838 52.55948609 H 28.42827747 50.29328266 49.14516224 H 27.09635420 49.18840243 48.76655604 C 31.58633981 49.05349815 49.11613969 H 31.08623504 50.02384858 49.24952520 C 31.32278602 48.45614107 47.75239151 H 31.71230044 49.12469235 46.97281340 H 30.24816642 48.31356715 47.57759419 H 31.82773963 47.48633942 47.66176427 Si 28.31229798 50.35333850 52.19429234 H 26.53444500 50.43878936 54.00267279 C 27.05778108 49.90776980 50.82535547 C 26.19378073 51.14807594 50.52417373 H 26.79800615 52.00301239 50.18769632 H 25.61061740 51.47135326 51.39872905 H 25.47443606 50.92334105 49.71922401 C 26.15116887 48.75039773 51.28582905 H 25.58615128 48.99801160 52.19673247 H 26.72109157 47.83192557 51.48104186 H 25.41145278 48.51607416 50.50215401 C 27.81308289 49.47863229 49.55275162 H 28.47336997 48.62068869 49.73607837 C 28.11123065 47.64047733 54.14504118 H 27.34573544 48.40160770 54.24807252 C 28.02928793 46.46958546 54.89253289 O 27.03630322 46.19250174 55.77178289 C 26.00439982 47.16237682 55.93731591 H 26.40603097 48.11673021 56.31243872 H 25.31892184 46.73964695 56.67769047 H 25.46305733 47.33703098 54.99403919 C 30.97918216 42.66604488 49.28947335 C 31.43485444 42.60572290 47.97047785 H 31.01594264 41.87230684 47.28110503 C 32.42270863 43.49095598 47.53390247 H 32.77501509 43.45137883 46.50289901 C 29.80716266 43.28959915 55.40662588 H 29.60993482 42.66512932 56.29043739 C 30.57331008 41.94913289 53.42455509 H 31.62610857 42.11059702 53.66487581 C 31.51306891 43.60311513 50.17355581 H 30.19916502 41.98410652 49.63009260 O 33.85877603 46.87278121 50.03970379 O 31.05851669 48.11728826 50.09813701 H 32.65778785 49.17486585 49.31621932 C 32.95734727 44.43193407 48.41435031 H 33.71680521 45.14013749 48.08218509 C 30.16157770 46.86898384 53.09418588 C 29.16590997 47.85810918 53.24390808 O 29.24898427 48.98294644 52.50777233 C 29.57291312 51.61709994 51.64541223 H 30.17217186 51.25817095 50.80101302 H 30.26911992 51.83006450 52.46756123 H 29.08587324 52.55775088 51.35425035 C 27.45115694 50.98566015 53.74640324 H 27.17300193 52.03842223 53.59559687 H 28.13150071 50.94414886 54.60798356 C 29.03216384 45.46734562 54.75491749 O 28.87118983 44.36656097 55.54990125 H 30.84520491 43.65596819 55.48076730 C 30.06227935 45.68746075 53.86598188 H 30.84200187 44.94782867 53.70874637 C 31.25443849 46.96227135 52.13297242 N 32.04367894 45.95372839 51.95542786 P 33.26481168 45.74751773 50.82516959 C 31.52184005 48.24556475 51.35517032 O 32.16115302 49.17349987 51.79786459 C 34.52471855 44.88566838 51.81765031 C 35.86922004 45.15896202 51.53789101 H 36.10641688 45.89714952 50.77184555 C 36.87838821 44.50515167 52.24635095 H 37.92369087 44.72513044 52.02860558 C 36.55067335 43.57571167 53.23490728 H 37.33971718 43.06613824 53.78837565 C 35.21002202 43.30186243 53.51872037 H 34.95283095 42.58066028 54.29521849 C 34.20048594 43.95364594 52.81272221 H 33.15440275 43.75107091 53.03660633 C 32.50809729 44.49024171 49.74026977 H 31.14514743 43.66010410 51.19673513 NAME = C17H15NO3(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15NO3/c1-17(12-13-8-4-2-5-9-13)15(19)18(16(20)21-17)14-10-6-3-7-11-14/h2-11H,12H2,1H3/t17-/m1/s1 # SMILES : O=C1O[C@](C(=O)N1c1ccccc1)(C)Cc1ccccc1 # Smarts: Unknown # Reference code: SABSIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.75496463 26.49196625 21.85899015 H 10.58224016 24.80062548 21.22222666 C 13.14827625 26.00666057 21.38702018 H 12.98012109 25.30065208 20.56255607 H 13.64861608 26.82718122 18.84101784 O 10.80564667 27.23719101 19.71668166 C 10.80587044 25.33836863 22.15139072 H 11.26164819 24.64346631 22.86761320 H 9.86458121 25.71043913 22.57387871 O 11.91923109 27.29142511 23.06688950 C 10.78271627 29.95277645 20.89936337 C 11.46275131 30.37642299 19.75579431 H 12.26564436 29.76538205 19.34736873 C 11.10667411 31.58525299 19.16071273 H 11.63316040 31.91970405 18.26731209 C 10.08959810 32.36788759 19.71030859 H 9.81795413 33.31485126 19.24459146 C 9.42297658 31.93859615 20.85924876 H 8.63151400 32.54843161 21.29367287 C 9.76272744 30.72567848 21.45638921 H 9.25034055 30.38288270 22.35349511 N 11.14634951 28.70962830 21.50031642 C 11.59627130 28.59374234 22.83353025 O 11.68327858 29.46930121 23.65300804 H 13.58754286 25.44203174 22.22208806 C 14.06941702 27.11494267 20.93754836 H 14.68853499 27.66942226 22.93124744 C 14.19630473 27.41977214 19.57477078 C 14.99857319 28.47993922 19.15197952 H 15.08709618 28.69994994 18.08789832 C 15.68337676 29.25655214 20.08814885 H 16.30660080 30.08816729 19.75993381 C 15.57009145 28.95820488 21.44687905 H 16.10275701 29.55761365 22.18484082 C 14.77401093 27.89277197 21.86753537 NAME = C26H21NPS:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C26H21NPS/c29-26-25(23-18-10-11-19-24(23)27-26)28(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19,28H,(H,27,29) # SMILES : S=C1Nc2c([C]1P(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2 # Smarts: Unknown # Reference code: SABVUM01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.71017759 47.50960651 34.48498334 C 46.21806683 48.71351899 34.96672482 H 44.19289811 45.98959463 34.70680367 H 46.17769008 47.03418156 33.62311160 H 47.06602605 49.19142886 34.47580057 P 46.38747146 50.86403371 36.68463518 C 45.61255573 49.33980003 36.06643431 C 44.49315349 48.75667291 36.67079511 C 43.98721608 47.55427741 36.17932430 H 45.31003584 50.22062709 39.33761014 H 43.99393800 49.25209274 37.50152844 H 43.10614472 47.11180441 36.64366488 N 46.99484885 52.84535402 33.40047614 C 46.18991499 52.19109731 34.31254118 C 47.05024093 51.81016996 35.38974808 S 44.53608533 51.92207314 34.10552499 H 46.62325956 53.21636296 32.53430267 C 45.23426248 51.73788696 37.78842523 C 44.88893635 51.17757327 39.02815144 C 44.02439480 51.85889443 39.88415526 C 43.51344496 53.10389236 39.51224291 C 43.87079630 53.66911167 38.28682897 C 44.72887796 52.99040728 37.42185529 H 43.75864352 51.42045339 40.84578508 H 42.83980771 53.63733202 40.18297292 H 43.47580780 54.64201595 37.99613191 H 44.99279795 53.41418084 36.45464017 C 47.74679440 50.36052637 37.78906090 C 48.22362536 51.27774681 38.73793605 C 49.30619242 50.94426817 39.54875572 C 49.91880708 49.69559674 39.41960493 C 49.44262979 48.77923386 38.48156165 C 48.35741092 49.10729760 37.66790830 H 49.67501646 51.66351260 40.27944749 H 50.76671957 49.43648913 40.05340472 H 49.91539637 47.80266003 38.38088888 H 47.98753930 48.38660196 36.94008248 C 48.40224678 52.23962877 35.07915542 C 49.66448960 52.14854256 35.68424538 C 50.77595666 52.70098733 35.04372864 C 50.66089022 53.34583120 33.80551756 C 49.41989909 53.44705958 33.17320710 C 48.31414069 52.89318067 33.81316255 H 51.75337431 52.62632807 35.52043994 H 51.54436160 53.76945579 33.32901284 H 49.31786330 53.94084861 32.20647214 H 49.79401341 51.65263699 36.64281157 H 47.75420556 52.25620154 38.83420987 NAME = C35H50O7:GW5000.v0 # Number of atoms: 92 # Common name: Unknown # InChI=1S/C35H50O7/c1-20(2)10-9-11-21(3)24-12-13-25-26-15-17-34-18-23(42-22(4)36)14-16-33(34,6)35(26,27(37)19-32(24,25)5)29(31(39)41-8)28(34)30(38)40-7/h15,17,20-21,23-24,27,37H,9-14,16,18-19H2,1-8H3/t21-,23+,24-,27-,32-,33+,34+,35-/m1/s1 # SMILES : COC(=O)C1=C(C(=O)OC)[C@]23[C@]([C@@]41[C@H](O)C[C@]1(C(=C4C=C2)CC[C@@H]1[C@@H](CCCC(C)C)C)C)(C)CC[C@@H](C3)OC(=O)C # Smarts: Unknown # Reference code: SAGQUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.43044770 27.09604818 32.05091940 C 41.34818132 21.41390967 24.20231713 H 40.40669403 21.92111170 24.44555907 H 41.10378097 20.42575459 23.78955072 H 41.83415682 21.99840260 23.41012370 C 44.36041630 22.06207870 24.51805261 H 44.19957056 22.11958636 23.43063947 C 43.84080476 19.56560692 24.14712419 H 43.38813358 19.83911222 23.17810265 H 43.34045484 17.44441479 24.00296265 C 45.34236819 19.29147680 23.89708041 H 45.81603325 20.20948589 23.51857521 C 45.67690729 18.15464902 22.92031878 H 46.77490056 18.07532210 22.85589186 H 45.33753342 17.19216682 23.33093771 C 45.11433615 18.35487594 21.50961226 H 44.01095711 18.33330325 21.53514908 H 45.38539821 19.36703609 21.16243819 C 45.59392580 17.33351030 20.46321959 H 46.69909128 17.34834397 20.46735658 C 45.14217247 15.90488070 20.79188654 H 45.47907722 15.19690708 20.02185181 H 44.04362232 15.84448549 20.83966507 H 45.53713086 15.55546002 21.75485778 C 45.12565775 17.74011136 19.06115424 H 45.49746881 17.04448491 18.29578690 H 45.47514149 18.74829174 18.79714392 H 44.02640839 17.74278317 18.99937410 O 39.69569982 20.33568799 28.12360978 H 40.36867595 20.05837374 28.78356427 O 41.92996328 20.23474527 29.76820611 O 41.94185300 25.15880741 31.51679772 O 40.91590990 23.26005951 32.23904420 O 38.26295110 25.72603519 32.87003821 C 38.35777592 22.94037647 28.71080303 H 38.69752007 22.26862742 29.50841742 H 37.81724823 22.30074703 28.00104541 C 37.39224162 23.97022311 29.31468163 H 36.57274231 23.44635877 29.82672500 H 36.92998605 24.60022195 28.53856106 C 38.13428045 24.85177760 30.30320102 H 38.51193356 24.24745293 31.14048781 C 40.25950406 24.61237943 28.96877165 C 41.88558370 23.25961062 27.02796363 C 40.77941326 22.55333691 27.84153031 C 39.57977647 23.57643931 28.00034198 C 40.37541347 21.19590640 27.21390599 H 39.62881413 21.42250992 26.43645623 C 41.54202060 20.45670439 26.54443424 H 42.27686991 20.16366261 27.30806253 H 41.12548748 19.52722944 26.13777575 C 42.24340048 21.28134782 25.46129053 C 42.53597324 22.66822646 25.99552197 H 38.70870776 23.38866558 26.02176736 H 42.04934632 18.41784391 24.69643620 C 41.30023141 22.50977209 29.29175409 C 40.98820844 23.66001272 29.92617863 C 42.11649085 21.44068698 29.89800767 C 41.36702411 24.11171778 31.28845461 C 41.13703398 23.69722663 33.59908571 H 40.76070512 22.88454044 34.22605744 H 40.57648477 24.62034084 33.78787018 C 37.38681612 26.17511245 32.15644167 O 43.11912349 21.94097278 30.65485341 C 43.70289341 23.25837308 25.23731630 H 44.40628968 23.75189170 25.92171916 H 45.44559890 22.05327801 24.67096554 C 43.68446839 20.78727229 25.08153859 H 44.17418532 20.53614957 26.04125622 C 43.13787255 18.30200120 24.65732065 H 43.48033313 18.03514193 25.66831152 H 45.82275244 19.08029951 24.86828602 C 43.87604095 20.96784512 31.40180888 H 44.63795444 21.54341905 31.93398764 H 44.34119335 20.23867975 30.72750132 H 43.22505412 20.43868834 32.10905514 H 42.20545747 23.86692937 33.77966724 H 43.37730305 24.03174704 24.52389317 O 37.19321430 25.81684615 30.85973399 C 39.28584668 25.58978400 29.63049269 H 38.88007078 26.27023492 28.86571134 H 39.82443504 26.20870882 30.36183293 C 41.40560360 25.31618026 28.27243708 H 41.63070038 26.34429960 28.55587228 C 42.17125013 24.64022992 27.39382364 H 43.01406740 25.14021878 26.91743459 C 39.12598670 24.17567900 26.66516152 H 38.33033530 24.91707557 26.81443298 H 39.93916965 24.66482517 26.12039965 C 36.38323347 27.21855171 32.57639481 H 36.78245375 28.21151797 32.32506650 NAME = C19H18O5(3):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H18O5/c1-22-17-10-6-9-15(12-20)18(17)24-13-16(19(21)23-2)11-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3/b16-11+ # SMILES : COC(=O)/C(=C/c1ccccc1)/COc1c(OC)cccc1C=O # Smarts: Unknown # Reference code: SAHFEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.67862255 18.46439764 35.42902691 C 20.08424481 19.87136072 32.95902894 C 20.38574737 20.58360646 31.81058909 H 20.04579314 20.22988369 30.83768421 C 21.12756703 21.77095917 31.88371038 H 21.34858647 22.32134593 30.97115024 C 21.57099644 22.24981442 33.11849512 C 21.27071748 21.52338706 34.29599091 C 20.52530001 20.33570027 34.21091636 C 20.20296481 19.56838926 35.43820168 H 20.47368482 20.06599200 36.39188745 C 22.63810577 18.56282858 38.24008597 H 22.20228267 17.83527602 37.54963807 H 21.95501248 18.76269009 39.07419077 H 23.59232839 18.19709246 38.64016295 C 22.61438588 24.17741508 32.15770196 H 23.17956037 25.03365959 32.53945984 H 21.71222382 24.53598316 31.63751562 H 23.24312222 23.61081696 31.45296427 O 23.39210496 20.85737321 39.36646926 O 22.84343915 19.75572500 37.45918926 O 22.28168791 23.40000800 33.30354632 O 21.66201709 21.99919970 35.52254120 C 23.00794334 25.00213080 36.18541763 H 22.24476444 24.35582519 35.75631952 C 23.18841818 26.28461388 35.67368289 H 22.57563680 26.61736848 34.83536096 C 24.12811806 27.14963118 36.23943978 H 24.26268166 28.15322593 35.83603401 C 24.87741108 26.73086323 37.34181716 H 25.60087973 27.40501570 37.79993697 C 24.69117092 25.45505696 37.86530407 H 25.27051491 25.13221743 38.73132042 C 23.77435892 24.55706001 37.28186441 C 23.64571707 23.22705006 37.86761853 H 23.86889748 23.15519357 38.93635224 C 23.31653289 22.05538529 37.27053812 C 23.09422201 21.88976487 35.79945939 H 23.63510454 22.65996675 35.23321386 H 23.42924776 20.89743790 35.47113301 C 23.20541897 20.86445173 38.16330478 NAME = C36H34:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C36H34/c1-23-15-19-25(20-16-23)31-27-11-7-9-13-29(27)35(3,4)33(31)34-32(26-21-17-24(2)18-22-26)28-12-8-10-14-30(28)36(34,5)6/h7-22H,1-6H3 # SMILES : Cc1ccc(cc1)C1=C(C2=C(c3ccc(cc3)C)c3c(C2(C)C)cccc3)C(c2c1cccc2)(C)C # Smarts: Unknown # Reference code: SAJBUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.86922201 25.06124465 24.29532868 H 18.39505718 24.08824533 24.43549592 C 19.25621788 25.79322676 25.41618941 H 19.09175768 25.36661381 26.40236229 C 18.64795196 24.75777752 21.79047702 H 18.59106289 23.68349138 22.00683808 H 17.64959209 25.07719406 21.45386619 H 19.33515991 24.90054567 20.94626654 C 21.56337905 26.05849176 27.73034362 C 22.76524402 25.38846900 27.02276808 C 22.67222417 23.96828709 27.54140757 C 23.44653589 22.86121589 27.21882833 C 23.15826353 21.63070317 27.82225508 C 22.10342143 21.51872259 28.73277787 H 21.88235219 20.55207927 29.18575133 C 21.32512804 22.63085572 29.06360136 C 21.62262523 23.86164883 28.46950285 C 20.96305397 25.17025932 28.58241376 C 19.83162482 25.40650108 29.50324397 C 18.63217811 26.01659744 29.10614573 H 18.49917594 26.33874291 28.07651151 C 22.70124158 25.43695944 25.48422651 H 21.81289067 24.92716988 25.09797360 H 22.68777329 26.47402053 25.12640661 H 23.59027727 24.94816078 25.06230518 H 20.49548741 22.53288601 29.76343429 C 19.95343320 25.03766981 30.85485655 H 20.88216623 24.58459747 31.20232338 C 18.93003474 25.28167157 31.76557653 H 19.06796731 25.00076092 32.81139642 C 17.73090090 25.88828379 31.36657686 C 17.60535666 26.24795835 30.01964456 H 16.68815506 26.72910526 29.67555189 C 16.61276787 26.12176200 32.34669547 H 16.99671582 26.39470050 33.33850696 H 15.94175294 26.92130317 32.00839755 H 16.00322146 25.21387412 32.47380592 C 21.10728874 27.44444071 27.49685866 C 21.40450556 28.64534808 28.42604251 C 20.59383052 29.74542061 27.77245192 C 20.40361748 31.05937562 28.18059729 H 20.87097962 31.43926595 29.09064152 C 19.58721038 31.89862712 27.41216873 H 19.42490736 32.93030091 27.72436410 C 18.96969666 31.41826024 26.25362579 H 18.32701465 32.07900951 25.67153028 C 19.16188130 30.09854428 25.83720658 H 18.66574029 29.72706338 24.94082257 C 19.98775797 29.26559413 26.59905760 C 20.33315235 27.84574742 26.44088295 C 19.87439427 27.04618104 25.28583848 C 20.08473452 27.53134904 23.98287039 H 20.58591236 28.48965370 23.84495975 C 19.70726514 26.79118713 22.86643332 H 19.90528449 27.18998033 21.86974287 C 20.98845382 28.42808887 29.89346507 H 19.91370222 28.24332892 29.98825081 C 22.90165437 29.03316234 28.39389675 H 23.04873703 29.97953695 28.93140871 H 23.51613421 28.26998869 28.88455326 H 23.25598656 29.16846589 27.36415109 H 21.52545753 27.57660542 30.32969583 H 21.23849406 29.32038238 30.48390167 H 24.26350937 22.93619624 26.49921152 H 23.75433781 20.75268017 27.57339963 C 24.10926871 26.00556040 27.47648809 H 24.94125617 25.40542303 27.08433276 H 24.18973852 26.02413712 28.57075809 H 24.22248374 27.02608031 27.09375818 NAME = C21H19B:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H19B/c1-14-12-15(2)21(16(3)13-14)22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-13H,1-3H3 # SMILES : Cc1cc(C)c(c(c1)C)B1c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: SARRAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 13, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 56.24815816 57.55016163 50.30651852 C 55.34560643 56.58144752 49.78974481 C 54.98474923 55.60504723 50.84823378 C 55.63335367 55.94412463 52.06659845 C 55.44012857 55.14656911 53.19310125 C 54.60319606 54.02374199 53.12057265 C 53.96895386 53.70497644 51.91898188 H 53.31994679 52.83004420 51.86861889 C 54.15552275 54.49212046 50.77122603 H 53.65320726 54.22088793 49.84151132 C 54.92174885 56.64068698 48.46722704 H 54.22774247 55.90424838 48.05946380 C 55.39995739 57.67574976 47.64764711 H 55.07356969 57.73024426 46.60853710 C 56.28298159 58.63601513 48.14343652 H 56.63949864 59.43227099 47.48993882 C 56.70628147 58.57371444 49.47884704 H 57.39516920 59.32452711 49.87136237 C 57.39084441 57.99854441 52.83402558 H 54.85529886 59.21548473 52.93376831 H 55.94076755 55.39696810 54.13071072 H 54.44584673 53.39715020 53.99854251 C 56.79163145 58.80975553 53.82697853 C 57.59663752 59.51748143 54.72113281 H 57.12033030 60.15490199 55.47051262 C 55.28910321 58.93480457 53.90512675 H 54.98986462 59.69591368 54.63646699 H 54.81853627 57.98505162 54.19915735 C 59.57345214 58.62668613 53.70113514 H 60.66213992 58.54732192 53.65018278 C 58.79858974 57.91249206 52.77963550 C 59.47237256 57.01509575 51.77096879 H 59.38438751 55.95653936 52.06106145 H 59.01953127 57.10915535 50.77407250 H 60.54192051 57.24325902 51.68159546 C 58.99409506 59.43854282 54.67813935 C 59.84016855 60.21558693 55.65215402 H 60.90780354 60.00636547 55.51139917 H 59.58260877 59.96876349 56.69230659 H 59.69227954 61.29914647 55.53370172 NAME = C21H16NOP:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C21H16NOP/c1-3-11-18(12-4-1)24(19-13-5-2-6-14-19)23-20-15-7-9-17-10-8-16-22-21(17)20/h1-16H # SMILES : c1ccc(cc1)P(c1ccccc1)Oc1cccc2c1nccc2 # Smarts: Unknown # Reference code: SAXPOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 53.28380610 48.89119075 31.57105303 H 53.44078732 49.63548226 32.35043824 C 54.07607605 48.90402050 30.42139424 H 54.85110299 49.66294340 30.30898898 C 53.88061476 47.95175595 29.41994604 H 54.50164806 47.96287209 28.52418355 C 52.88578527 46.98248833 29.57194914 H 52.72618551 46.23503064 28.79440164 C 52.09417419 46.96879743 30.71931812 H 51.31715860 46.20922026 30.82922840 C 47.20482455 48.04998505 32.50417097 H 46.31576860 47.55352973 32.89377201 C 47.08489705 49.03690404 31.52576052 H 46.10061969 49.31409009 31.14746588 C 48.22857172 49.66851436 31.02652334 H 48.13467599 50.43795847 30.25947016 C 49.48884959 49.31196219 31.50154076 H 50.37844100 49.79876501 31.10093500 P 51.23137446 47.79252556 33.22640668 O 51.55526430 49.30037720 33.97121264 N 53.66438711 47.61381869 34.61206745 C 52.19078856 49.40520151 35.16897252 C 51.79343726 50.40128380 36.04478386 H 50.95871023 51.04119046 35.76232844 C 52.45675584 50.57764654 37.27653596 H 52.12065723 51.36986043 37.94551705 C 53.50660227 49.76229599 37.64836169 H 54.00798877 49.89767603 38.60706837 C 53.94005785 48.73552639 36.77544721 C 55.00961294 47.85189727 37.06565420 H 55.53601309 47.94590888 38.01686725 C 54.66862521 46.81541297 34.92244138 C 53.28626703 48.55523021 35.51277321 C 49.62121197 48.32423720 32.49010291 C 48.46862508 47.69803323 32.98376580 H 48.56806702 46.92725070 33.75044555 C 55.37241859 46.89172024 36.14744894 H 56.19143368 46.20112415 36.34563669 H 54.94805476 46.07297136 34.17034843 NAME = C21H18N2O2(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3/t16-,20-,21-/m0/s1 # SMILES : N#CC1=C[C@]2(C#C)CC[C@@H]3[C@](C2=CC1=O)(C)C=C(C(=O)C3(C)C)C#N # Smarts: Unknown # Reference code: SECHAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.20431864 17.97034065 31.19711146 C 37.32250305 16.99089731 36.44494203 H 37.77780328 16.61491806 35.52895062 C 37.48876641 19.36625151 35.59817067 C 38.15106318 18.74628367 34.40632412 H 38.98046953 18.06008468 34.59257734 C 37.85772648 19.06489126 33.12485982 C 36.81987679 20.07466695 32.74273264 C 36.11756552 20.84737413 33.87751587 C 36.11502492 19.98966248 35.17500246 H 35.49972658 19.10984945 34.90898195 C 35.42801236 20.63249856 36.38415400 H 34.47544011 21.08460666 36.07967914 C 38.59415961 18.46636528 32.05506030 C 38.55291851 20.37028038 36.14680304 C 34.66592475 21.11106878 33.43329664 H 34.06483967 20.19142480 33.45455027 H 34.18280832 21.85608000 34.07737150 H 34.66031556 21.49296158 32.40665918 C 36.84954902 22.20677464 33.99045148 H 36.66283008 22.79317957 33.08253264 H 36.47560774 22.77878912 34.84961951 H 37.93477203 22.10358920 34.09738330 O 37.16415536 14.74335659 37.15344853 N 35.33040768 14.57811350 40.25554785 C 35.95371666 17.68092312 38.81471116 H 35.41923202 18.00291071 39.70966221 C 36.18230372 16.37024075 38.59022371 C 36.92338251 15.92390407 37.37414473 C 37.13904204 18.30969768 36.65393642 H 36.03487407 21.44724094 36.80515170 C 35.13202957 19.58717381 37.45606878 H 34.67990634 20.04456637 38.34593171 H 34.41981163 18.84593602 37.06306601 C 36.41178244 18.79362160 37.90754537 C 35.71821571 15.37790092 39.50415739 C 37.24972054 19.63481123 38.77630445 C 37.87463545 20.28097393 39.58627658 H 38.44944493 20.85845845 40.27980317 H 38.11757070 21.10565792 36.82871172 H 39.03502658 20.90617415 35.32345829 H 39.33073115 19.82464265 36.69374295 NAME = C7H11N3O5:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C7H11N3O5/c11-3-1-5(15-2-4(3)12)10-7(14)8-6(13)9-10/h3-5,11-12H,1-2H2,(H2,8,9,13,14)/t3-,4+,5-/m0/s1 # SMILES : O[C@H]1C[C@H](OC[C@H]1O)n1[nH]c(=O)[nH]c1=O # Smarts: Unknown # Reference code: ZUZXEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.66748270 19.81836690 18.66362805 H 14.00574300 19.86419170 16.58613550 H 13.96928118 19.01979396 18.94730538 O 12.13934954 21.04017187 15.40456241 O 11.16288731 23.88093386 18.92382311 N 12.83851950 21.13108471 17.64535925 N 12.70386078 22.14004389 18.64177920 N 11.42442021 22.68057250 16.92131122 C 11.69073696 23.02289687 18.24648449 C 12.12649834 21.55735250 16.50283791 H 12.59855283 21.77917146 19.58849123 H 10.77131000 23.18297744 16.33334460 O 16.54740744 18.66916193 19.58601064 C 16.04197561 19.22874187 18.36162251 C 16.99949370 20.30867464 17.82171991 H 14.76159220 20.52133070 19.50388004 H 15.94000503 18.43647937 17.59767724 H 17.89404983 19.80851790 17.39360254 H 16.24847780 20.43999662 15.79920388 H 17.26493798 18.05364717 19.36666431 H 17.47274249 20.67158144 19.65963871 O 15.04785065 21.60105658 17.04940109 O 17.38120958 21.20889617 18.85166068 C 16.32888993 21.09040095 16.69276317 H 16.93957127 21.96321736 16.43363217 NAME = C35H32F2N3O2P:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C35H32F2N3O2P/c36-32-22-13-23-33(37)34(32)35(41)38-43(42,39(24-28-14-5-1-6-15-28)25-29-16-7-2-8-17-29)40(26-30-18-9-3-10-19-30)27-31-20-11-4-12-21-31/h1-23H,24-27H2,(H,38,41,42) # SMILES : Fc1cccc(c1C(=O)NP(=O)(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)F # Smarts: Unknown # Reference code: SECWAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 42.65185569 37.25019870 18.26206851 O 41.77847539 38.52933796 21.21594238 O 37.42767765 38.40344873 19.83636470 N 39.94104109 38.81001635 19.85829846 N 38.79805643 36.71359366 21.29033850 C 42.83064111 38.58772036 18.15235258 H 44.20008535 38.37802184 16.51368890 C 41.27870500 38.86729989 20.15271240 C 39.76200406 36.32903432 22.32643675 H 40.37321439 37.21162823 22.55728719 H 39.22985436 36.04478321 23.25043374 C 40.66883963 35.18920184 21.91489912 C 40.96327888 34.17123512 22.82815968 H 40.50311933 34.19242395 23.81804848 C 41.83368498 33.13423769 22.48749402 H 42.05277733 32.34955392 23.21195259 C 42.41407627 33.09889535 21.21915298 C 42.11699486 34.10540005 20.29711323 H 42.56461960 34.08705201 19.30324746 C 41.25099133 35.14118098 20.64277565 H 41.01915647 35.91804347 19.91598626 C 37.84928192 35.66550483 20.85307651 H 37.33761515 36.04160646 19.96082937 H 38.43084687 34.77674687 20.56853648 C 36.84977557 35.31846160 21.93454420 C 35.72945051 36.13508744 22.14342796 H 35.55660583 36.98260063 21.47965947 C 34.84828395 35.87944263 23.19249050 H 33.98935564 36.53253989 23.34739966 C 35.06971527 34.79277565 24.04262020 H 34.38214767 34.59186337 24.86423970 C 36.17180018 33.96251362 23.83293034 H 36.34546785 33.10893078 24.48864855 C 37.05700458 34.22574342 22.78502147 H 37.92127164 33.57869733 22.62395706 C 37.83583411 38.81017381 23.32293787 H 37.61480753 37.73843574 23.23104863 H 38.45270375 38.93357863 24.22553556 F 41.66934069 41.62760426 19.71151611 H 39.67006542 39.09571290 18.92002294 N 38.64260553 39.20938639 22.15642708 C 43.68521509 39.07465673 17.17192482 C 43.85509367 40.45540518 17.06413705 H 44.52308347 40.85616255 16.30327322 C 43.17988224 41.32999821 17.91626612 H 43.29884025 42.40922915 17.84751034 C 42.33457692 40.79170002 18.87716030 C 42.13421525 39.41877461 19.03148322 C 38.97938912 40.64610424 22.10721988 H 39.61739650 40.81804676 21.23322330 H 38.06666633 41.24722691 21.96537629 C 39.68249503 41.10605879 23.36586794 C 39.08206890 42.06288464 24.19077055 H 38.10400651 42.46301621 23.91947355 C 40.92733008 40.57652466 23.73260938 H 41.39978210 39.82649979 23.09777190 C 36.53347520 39.56435058 23.50743473 C 35.65601645 39.79862242 22.44012798 H 35.92856905 39.47243541 21.43458253 C 34.44410606 40.45514847 22.65525426 H 33.77207544 40.63248518 21.81517948 C 34.09047795 40.88493449 23.93637800 H 33.14285870 41.39787061 24.10109662 C 34.96316433 40.66227545 25.00242453 C 36.17864380 40.01229209 24.78435424 C 39.71266711 42.49301699 25.35995733 H 39.23148750 43.23867033 25.99320312 C 40.95160795 41.96188621 25.71885215 H 41.44589021 42.29319164 26.63227761 C 41.55584126 41.00222068 24.90192292 H 42.52540113 40.58526291 25.17537464 H 34.70227414 41.00324253 26.00457847 H 36.86920750 39.85679895 25.61505783 H 43.09075154 32.28859102 20.94800898 NAME = C35H40O3S:GW5000.v0 # Number of atoms: 79 # Common name: Unknown # InChI=1S/C35H40O3S/c1-24-18-20-28(21-19-24)39(37,38)33(26-16-12-9-13-17-26)31(25-14-10-8-11-15-25)27-22-29(34(2,3)4)32(36)30(23-27)35(5,6)7/h8-23,31,33,36H,1-7H3/t31-,33-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)[C@@H]([C@@H](c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: SEGQOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.83587328 30.63702845 36.34432723 C 33.50846546 30.58473941 36.76654836 H 33.28013652 30.36893175 37.81029790 C 32.47708714 30.80918205 35.85451074 H 31.43796392 30.76928636 36.18087169 C 32.78468005 31.08234931 34.52069658 H 31.98490385 31.25007316 33.79929997 C 34.11205411 31.14809738 34.10236689 H 34.34011564 31.36618899 33.05958702 C 35.18195312 34.13085908 35.15226361 H 34.76942090 34.04395112 34.15047568 C 34.47622416 34.85076232 36.11694703 C 33.11807840 35.49460073 35.77864893 C 33.17052695 37.02474829 35.99351520 H 33.38258943 37.28868759 37.03411103 H 32.20628657 37.47430181 35.71514735 H 33.94727441 37.47486755 35.35958979 C 32.00951603 34.85774350 36.65097063 H 32.17024424 35.04016912 37.71811972 H 31.97491640 33.77193694 36.48748484 H 31.03063410 35.27622998 36.37500975 C 32.72559684 35.25368646 34.30863675 H 31.75251305 35.72645877 34.11864533 H 32.62394792 34.18440889 34.07777071 H 33.44712442 35.69506476 33.60686715 C 35.04611147 34.92113249 37.40977793 H 35.00841817 34.18762375 40.30973242 H 35.80197963 32.66698668 39.91955923 O 34.34136680 35.63329424 38.35360616 H 34.82402733 35.59288566 39.19208975 C 43.00423402 29.41436208 33.24628321 H 43.43971721 29.29775646 32.24495708 H 43.34544140 28.57832361 33.86858966 H 43.42090099 30.34010622 33.67273726 C 41.50354808 29.49134272 33.19078823 C 40.86756751 30.29639747 32.23446615 H 41.46830494 30.84308002 31.50663946 C 39.48404069 30.43201301 32.21376894 H 38.98919275 31.07318567 31.48741548 C 40.70909039 28.78836414 34.10714400 H 41.18526883 28.13676703 34.84122563 C 39.32123460 28.90549135 34.09422894 H 38.70646048 28.34426438 34.79723887 C 38.71964350 29.74636625 33.15748366 C 36.60888145 31.08974600 34.62827474 H 37.22649304 30.66797869 35.43383758 H 35.64045432 30.47282596 37.06227558 O 36.56544247 30.67299978 31.96410510 O 36.35312535 28.67879024 33.51071956 S 36.94734451 29.96651919 33.18331660 C 37.00698690 32.57629683 34.36081322 H 36.54304609 32.84667376 33.40111860 C 38.49823745 32.83167749 34.22250306 C 38.93839975 33.71212486 33.22607005 H 38.20480664 34.15602311 32.55146958 C 40.29015072 34.02030788 33.07972906 H 40.60666128 34.70489709 32.29254299 C 41.23457995 33.44967853 33.93405127 H 42.29296604 33.68388586 33.81992884 C 40.81177223 32.56968938 34.93076435 H 41.53969270 32.10384764 35.59522043 C 39.45883435 32.26581440 35.07263422 H 39.16236133 31.55273767 35.84173681 C 36.37855841 33.47163238 35.42687065 C 36.27622743 34.29620299 37.72598072 C 36.91256099 34.37571412 39.13132771 C 38.25115209 33.61396539 39.19520528 H 38.12555920 32.54191297 38.99162247 H 38.67165823 33.70995223 40.20539216 H 38.98926266 34.01586156 38.48857284 C 37.23800788 35.84373525 39.50862229 H 37.93481708 36.27312901 38.77704522 H 37.71289205 35.88360006 40.49903327 H 36.36798550 36.51424213 39.54059648 C 35.99313629 33.71382618 40.19015347 H 36.47801296 33.73119451 41.17632106 C 36.90944206 33.57695923 36.70864272 H 37.85296323 33.08442563 36.92326500 NAME = C29H37NO3:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C29H37NO3/c1-18-16-19(2)24(20(3)17-18)26-25(27(33-30-26)29(4,5)6)28(31)32-23-15-11-10-14-22(23)21-12-8-7-9-13-21/h7-9,12-13,16-17,22-23,25,27H,10-11,14-15H2,1-6H3/t22-,23+,25+,27+/m0/s1 # SMILES : O=C([C@@H]1C(=NO[C@H]1C(C)(C)C)c1c(C)cc(cc1C)C)O[C@@H]1CCCC[C@H]1c1ccccc1 # Smarts: Unknown # Reference code: SEJDIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.87772086 47.14508217 62.42712208 C 61.16500063 47.04104344 62.99152763 C 60.64399972 45.92870834 60.48364382 C 59.60898779 46.58196972 61.15870304 C 58.25077092 46.69017220 60.51530971 H 60.43759278 45.50159239 59.49986086 H 60.64664185 47.53521356 65.03847740 H 58.28012950 46.30217128 59.49011672 H 57.49589888 46.12300280 61.07579979 O 56.90608487 48.42753316 64.05695956 O 58.54839767 50.40649863 61.05343318 O 60.63952893 50.27154095 61.95863952 C 58.83052550 47.94008683 63.10546058 C 58.88707780 49.45546597 63.26595619 C 57.45800164 49.75019289 63.71150225 C 59.29769874 50.11334678 61.96267372 C 61.21724931 53.08505299 61.82225851 C 57.28048565 50.73060826 64.88715681 C 60.82629269 54.54225712 63.73481838 C 59.66630582 55.03643468 63.13819857 C 59.28048566 54.55529008 61.88587376 C 60.04871017 53.59093068 61.23460283 C 55.77448957 50.86601166 65.17752368 C 58.00336560 50.22687499 66.14726726 C 57.84635536 52.09535678 64.45290879 H 59.64254122 49.71945718 64.02026784 H 56.88032004 50.11328338 62.84409678 H 60.45179625 51.05628898 60.05276167 H 57.90082651 47.73109476 60.47698096 H 61.13537174 54.90498287 64.71535185 H 59.06216668 55.78658752 63.64811651 H 58.37072983 54.92745350 61.41450024 H 59.71834239 53.21690999 60.26509779 H 57.65904409 52.85034496 65.22886099 H 57.37987925 52.44850184 63.52276307 H 58.93202545 52.06470755 64.28524367 H 57.81349972 50.90716815 66.98866767 H 59.09330602 50.17970175 66.01035332 H 57.65193795 49.22610117 66.42945111 H 55.60381597 51.58744978 65.98864181 H 55.23241896 51.22263784 64.28992729 H 55.33839356 49.90462379 65.47689809 C 62.16553705 46.37294442 62.28005255 C 61.92938138 45.81366769 61.02245258 C 61.48408832 47.64005768 64.33610251 C 63.01711637 45.08480936 60.27913663 H 63.15945810 46.28869244 62.72524139 H 62.36248144 47.15641586 64.78030673 H 62.95407806 45.26258963 59.19735964 H 64.01373672 45.39328109 60.61931308 H 62.93940825 43.99767810 60.43327415 C 61.25966068 50.78843805 60.74870683 C 62.12905243 49.69164623 60.14602071 C 62.88631228 50.21987487 58.92187358 C 63.69112958 51.48070092 59.25897010 C 62.81161877 52.56242198 59.89620538 C 62.06651179 52.03219784 61.13974072 C 61.58949689 53.57403606 63.08057951 H 61.49991034 48.82943849 59.88408945 H 62.83759880 49.33893258 60.91281279 H 62.16623174 50.45029909 58.11873119 H 63.54726334 49.43517015 58.52655952 H 64.17540961 51.87686392 58.35435531 H 64.50455780 51.21795826 59.95639261 H 62.07533647 52.92613961 59.16019561 H 63.41360643 53.43556615 60.18578353 H 62.82700844 51.70250610 61.86905894 H 61.71172201 48.71377550 64.24634002 H 62.49074495 53.18294168 63.55641350 NAME = C12H11ClN2OS:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H11ClN2OS/c1-17-12(6-7-14)8-11(15-16-12)9-2-4-10(13)5-3-9/h2-5H,6,8H2,1H3/t12-/m1/s1 # SMILES : CS[C@]1(O[N][C](C1)c1ccc(cc1)Cl)CC#N # Smarts: Unknown # Reference code: ZUZZID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.73809961 19.35501400 32.64659179 H 21.62445837 19.14094307 32.03856189 H 20.28732299 18.40631801 32.95862553 Cl 22.47720470 19.15284768 42.95352368 N 19.85986894 18.55559141 36.74347280 C 21.86875096 19.27695720 41.33010921 C 20.88934566 19.46846577 38.71474475 C 20.90000580 18.23227290 39.38994270 H 20.52295382 17.34713050 38.88036814 C 21.38429296 18.13311118 40.68618649 H 21.39209817 17.17585675 41.20414471 C 20.37332068 19.57468039 37.35294921 S 21.34571809 20.27560526 34.08436504 N 19.02911335 23.53071020 34.09134713 C 19.87192367 20.29202781 35.17782816 C 18.64197617 20.98513250 34.55962933 H 17.79632974 20.88428573 35.25734720 H 18.34865295 20.46899307 33.63460808 C 18.86152193 22.39698800 34.28087568 H 20.03695547 19.94377886 32.04287026 C 21.87112054 20.51221285 40.68509795 H 22.25200631 21.39393001 41.19665105 C 21.38334389 20.60093432 39.38302472 H 21.39141831 21.57172648 38.88835472 C 20.32892730 20.84168205 36.53349918 H 19.61498246 21.56641778 36.95625084 H 21.30235295 21.34521087 36.46839754 NAME = C10H7ClN2O:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C10H7ClN2O/c11-7-5-9(10(12)14)13-8-4-2-1-3-6(7)8/h1-5H,(H2,12,14) # SMILES : NC(=O)c1cc(Cl)c2c(n1)cccc2 # Smarts: Unknown # Reference code: ZZZAAC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.39715211 32.58309349 35.78770824 H 26.29592487 31.50817507 35.64364825 C 25.96032825 33.20625927 36.93554490 H 25.49848803 32.62195085 37.73110972 C 26.68936880 35.36189633 36.09546438 C 26.10752764 34.60368288 37.08946897 H 25.75791374 35.08539169 38.00215996 N 28.20027381 31.29287595 31.47024128 H 28.47283245 30.70841615 30.69186675 H 27.75512674 30.90891187 32.29723161 Cl 27.98902484 37.16441821 33.91228712 O 28.97004097 33.21146977 30.48013325 N 27.41398651 32.66539923 33.63063310 C 27.97634715 33.36856050 32.66074582 C 28.17608051 34.76652662 32.70409889 H 28.64820518 35.25830026 31.85696655 C 27.14840633 34.75162208 34.90447063 C 28.43722236 32.62702041 31.42059663 C 27.76072588 35.44583939 33.82404343 H 26.80307715 36.43811758 36.21346137 NAME = C15H21N3O3S(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H21N3O3S/c1-11-5-2-3-8-14(11)22(20,21)17-15(19)16-18-9-12-6-4-7-13(12)10-18/h2-3,5,8,12-13H,4,6-7,9-10H2,1H3,(H2,16,17,19)/t12-,13+ # SMILES : O=C(NS(=O)(=O)c1ccccc1C)NN1C[C@@H]2[C@H](C1)CCC2 # Smarts: Unknown # Reference code: GAQQAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.78868167 17.90031901 24.97547941 H 19.40590015 18.83510408 24.55012603 H 18.96111850 17.35985290 25.44936978 S 20.66447035 14.86599052 25.62110758 O 21.23376027 13.54941533 25.48052167 O 23.67562881 15.64990511 25.77700159 N 21.56227507 15.73833319 26.74659592 H 20.50158933 18.16567297 25.77107282 C 20.45581126 17.07843761 23.90547635 C 20.68133696 17.64895755 22.64602059 H 20.34387225 18.67179445 22.47277173 C 21.31889523 16.95212452 21.62020749 H 21.47316876 17.43498055 20.65520681 C 21.76095276 15.64756174 21.83098885 H 22.26936091 15.09773239 21.04013269 C 21.55487985 15.04858670 23.07072513 H 21.90098856 14.03796169 23.27454352 C 20.90237101 15.75178086 24.08558818 C 22.90187719 16.10360049 26.60263300 N 23.26744168 17.09533639 27.50267013 N 22.42219481 17.48849377 28.53861374 C 22.30819507 18.94702335 28.69630934 H 23.31315865 19.41641755 28.74828938 H 21.78105360 19.37943846 27.83684838 C 21.56424198 19.10536823 30.02906960 H 20.48740695 19.19173969 29.83902340 C 22.07242409 20.25844265 30.91792983 H 21.24993506 20.63315041 31.54513485 H 22.44153976 21.11157583 30.33187982 C 23.15019630 19.61989378 31.80771968 H 23.37298127 20.21116397 32.70526204 H 24.09538307 19.51873022 31.25056071 C 22.56905687 18.23414230 32.12842998 H 23.32325598 17.51679272 32.48045206 H 21.81695611 18.32444044 32.92619022 C 21.88724489 17.78210622 30.82104614 H 20.97018455 17.21584501 31.02396778 C 22.78580513 16.97724084 29.87308129 H 22.62440063 15.89307937 29.91756709 H 23.85869156 17.17221485 30.08460148 H 21.02558052 16.28095760 27.42627811 H 24.27656129 17.24200891 27.58904901 NAME = C20H19BrN4O3:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C20H19BrN4O3/c1-12-9-19(10-22,11-23)20(25(12)17(27)28-18(2,3)4)14-8-13(21)6-7-15(14)24(5)16(20)26/h6-8H,1,9H2,2-5H3/t20-/m0/s1 # SMILES : N#CC1(C#N)CC(=C)N([C@@]21c1cc(Br)ccc1N(C2=O)C)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: SEYNOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.26827215 20.55687154 19.88305189 C 26.82294707 24.75058029 20.06533828 C 27.64799373 23.62594101 20.18951682 C 27.49348089 20.09980766 19.54771259 C 25.13899057 20.51901056 18.91672459 C 25.51394945 21.30710360 17.66174223 H 25.83393456 22.32336618 17.92710121 H 24.63499077 21.38818427 17.00864497 H 26.31464948 20.81449346 17.10029104 C 24.76094959 19.06777839 18.62052471 H 25.55224639 18.55281321 18.06727761 H 23.84151551 19.04750154 18.02014392 H 24.57040580 18.52333965 19.55454532 C 24.03125213 21.22780349 19.69511297 H 23.10402165 21.22747115 19.10848850 H 24.30687821 22.26775840 19.90738159 N 26.09249622 21.81546836 22.89366769 N 29.14063474 22.34403148 24.84071532 O 27.07657322 19.72362060 23.12886755 C 27.02188656 20.83361623 22.63297141 C 28.03370177 21.43386003 21.59030653 C 27.35809178 22.72167226 21.19670831 C 26.25823434 22.91749140 22.04598233 C 25.45565103 24.04660182 21.93887437 H 24.60529755 24.21023872 22.59838606 C 25.75365981 24.97259670 20.93105384 H 25.13945162 25.86327981 20.81545566 H 23.83864747 20.71283496 20.64547683 C 25.01413949 21.64935404 23.84270639 H 24.03888749 21.68689043 23.33592765 H 25.05352036 22.43238886 24.61182982 H 25.13954729 20.67006761 24.31559469 C 29.27642367 22.04153764 23.72791538 N 28.40351635 20.49723230 20.53142738 O 27.79379546 19.44017499 18.57277974 H 28.47853337 23.46700051 19.50519573 C 30.33664716 19.07196207 19.91603973 H 29.95881251 18.79826361 18.93772928 H 31.29279468 18.67218515 20.24657779 N 30.91277236 23.43304991 21.07874460 C 29.43674401 21.64951027 22.32600997 C 30.09832561 20.25501639 22.13440077 H 31.18496787 20.29734603 22.24921700 H 29.67153971 19.57146298 22.88152222 C 29.65771740 19.86835206 20.74828757 C 30.24093261 22.66726015 21.63613354 NAME = C19H22N2O5(2):GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H22N2O5/c1-25-16(23)9-8-13-17(18(13)19(24)26-2)14(10-20)21-15(11-22)12-6-4-3-5-7-12/h3-9,13-15,17-18,21-22H,11H2,1-2H3/b9-8-/t13-,14+,15-,17-,18+/m0/s1 # SMILES : OC[C@@H](c1ccccc1)N[C@@H]([C@H]1[C@@H]([C@H]1/C=C\C(=O)OC)C(=O)OC)C#N # Smarts: Unknown # Reference code: SEZCAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 73.30408871 79.21263904 74.13980368 H 72.69974459 78.48945894 74.70184320 H 72.93344368 79.31021894 73.11581992 H 73.27037819 80.17986234 74.65696163 O 74.79841372 78.76224335 76.28360141 O 74.66179706 78.75052763 74.01429686 C 78.20757609 73.54771423 76.45088116 H 78.71362364 72.83020220 77.12568399 C 76.95135683 72.83961815 75.90227180 H 77.24864801 72.04651296 75.20363866 H 76.42757809 72.35746444 76.75250052 C 79.21996861 73.95130164 75.39527366 C 80.55021650 73.53525232 75.53983421 H 80.82835817 72.93220903 76.40567449 C 81.52152932 73.89489236 74.60428208 H 82.55097044 73.56292343 74.73797758 C 81.17381710 74.68127122 73.50591806 H 81.92924905 74.96540580 72.77342752 C 79.85057729 75.10032793 73.34968555 H 79.56941177 75.70737860 72.48867926 C 78.88004236 74.74194392 74.28522019 H 77.84957640 75.06344462 74.14960076 C 78.72016657 75.65225751 77.70757922 C 79.58759615 75.02679458 78.73026932 O 76.07645114 73.71752590 75.20838971 N 77.70873560 74.72931704 77.19192264 H 77.11449116 74.41586925 77.96375724 H 76.09377363 74.55287305 75.71470536 N 80.22750193 74.45997559 79.51890903 H 79.37785706 75.91144887 76.86456310 C 78.06412996 76.90608449 78.25493745 H 77.49055020 76.77089023 79.17376470 C 77.48470926 77.94503589 77.31837444 H 76.57332468 78.41711113 77.67779195 C 78.75451775 78.23455204 78.14279296 H 79.69124877 78.27837992 77.58895948 C 78.62801189 79.19520010 79.27273119 C 77.61712091 77.80910035 75.86535547 H 78.57952693 77.44915443 75.49121783 C 76.68403126 78.07829633 74.93060748 H 76.93257807 77.93182142 73.88012762 O 79.68489481 80.04594126 79.28957467 C 79.65921515 81.02647696 80.34892741 H 78.76880708 81.66118606 80.26346002 H 80.56926609 81.61783394 80.21830369 H 79.65538200 80.53346919 81.32863974 O 77.71083847 79.22547518 80.06914491 NAME = C11H8INO3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H8INO3/c1-15-11(14)10-9(13-6-16-10)7-3-2-4-8(12)5-7/h2-6H,1H3 # SMILES : COC(=O)c1ocnc1c1cccc(c1)I # Smarts: Unknown # Reference code: BUXQUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.29939868 22.87300177 38.02959967 H 38.16631600 22.05833416 37.32537264 N 38.28706309 22.82021803 39.32356998 C 38.50286519 24.13004567 39.75062361 C 38.63758846 24.92422780 38.61494450 C 38.54183639 24.39066259 41.19492696 C 38.75095745 25.67044321 41.74119581 H 38.89298267 26.52099366 41.07918404 C 38.77303921 25.82964756 43.12376043 I 39.08802125 27.75753337 43.92668173 C 38.87387895 26.34274307 38.32960631 C 39.14493280 27.94602504 36.62592926 H 38.34595453 28.58880718 37.01541577 H 39.14817835 27.95328476 35.53292074 H 40.10775607 28.29527653 37.01866672 O 38.91515384 26.57056014 36.99315558 C 38.59290228 24.75137460 43.99084766 H 38.61335064 24.89400445 45.06967784 C 38.38581580 23.48342694 43.44329106 H 38.24341306 22.63066920 44.10708534 C 38.35939829 23.29880176 42.06571176 H 38.19776912 22.31084649 41.64140290 O 39.01710673 27.21786063 39.16764017 NAME = C17H15NO3(3):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15NO3/c19-16-15-13(7-4-8-14(15)17(20)21)11-18(16)10-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,20,21) # SMILES : OC(=O)c1cccc2c1C(=O)N(C2)CCc1ccccc1 # Smarts: Unknown # Reference code: SICJUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.71947497 26.83914801 23.97868241 H 12.02105854 27.31845657 23.29205217 C 13.66491939 25.92925294 23.52535074 C 14.56525868 25.30822468 24.40312758 C 15.42559579 24.40870026 23.59303825 C 13.91380087 25.44814108 22.12427664 H 14.20002526 26.27250726 21.44889996 H 13.02956045 24.95349954 21.68746054 C 15.64719722 23.79770015 21.20652359 H 14.88065354 23.50958322 20.47255928 O 15.30017442 25.34523274 28.02288344 C 15.44681736 25.00536356 26.86244075 C 14.54481241 25.58740362 25.78302837 C 13.58436671 26.50818199 26.22353039 H 13.56480774 26.72654779 27.29033083 C 12.68983875 27.12276559 25.34646738 H 11.96037562 27.83232527 25.73625347 H 19.01553099 21.72971988 16.54685031 O 16.36526343 23.68555533 23.96793220 H 16.07685511 22.87778581 21.62371443 C 16.75844022 24.62213112 20.52266846 H 16.33297301 25.55790205 20.13037414 H 17.50165383 24.89471719 21.28521762 C 17.40906708 23.84432298 19.40710321 C 16.94749474 23.95449116 18.08891106 H 16.13487887 24.64726296 17.86071963 C 17.51983037 23.19933415 17.06446753 H 17.15199626 23.30317965 16.04356039 C 18.56468204 22.31786097 17.34587377 C 19.03286946 22.19820569 18.65579964 H 19.85186075 21.51576549 18.88310041 C 18.45836034 22.95484897 19.67706900 H 18.83052829 22.85924050 20.69873478 O 16.38695037 24.12891643 26.51159541 H 16.40869892 23.92815441 25.51614460 NAME = C36H35O5P:GW5000.v0 # Number of atoms: 77 # Common name: Unknown # InChI=1S/C36H35O5P/c1-24-14-11-15-25(2)34(24)39-42(40-35-26(3)16-12-17-27(35)4,41-36-28(5)18-13-19-29(36)6)37-32-22-9-7-20-30(32)31-21-8-10-23-33(31)38-42/h7-23H,1-6H3 # SMILES : Cc1cccc(c1OP1(Oc2c(C)cccc2C)(Oc2c(C)cccc2C)Oc2ccccc2c2c(O1)cccc2)C # Smarts: Unknown # Reference code: SIDCIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.55713383 20.35456928 20.62327098 C 21.66099880 21.41725984 20.56048378 C 22.13219154 22.72538718 20.65769057 C 23.49337233 22.99371976 20.83052222 H 20.59677154 21.22838420 20.42169385 H 21.43706601 23.56329873 20.58971655 H 23.17243848 25.11607535 20.79752235 H 24.52335811 24.61017182 21.83670064 C 26.91220537 17.65487702 24.02733101 C 27.27352712 18.79638103 23.32017661 C 30.25485388 19.65376983 20.46803900 C 29.76451678 19.24849152 19.22896446 C 24.88486322 19.41501538 20.87797883 H 27.21738366 16.67378680 23.66502643 H 27.86794863 18.74268111 22.40857532 H 31.10292565 19.13361393 20.91651522 H 30.20588082 18.39518427 18.71425978 H 28.40645888 19.71815635 17.62473446 H 24.45808688 18.53005086 20.39085079 H 25.84960749 19.63879204 20.40693380 H 25.09367635 19.14589803 21.92313192 C 25.77899987 19.03846294 25.64565475 C 26.15383651 17.77821552 25.19456834 H 25.16984330 19.13024231 26.54462572 H 25.84892150 16.89147720 25.74920709 P 26.69950630 22.36929438 22.28484559 O 28.03008175 22.46830942 21.25178513 O 25.30774940 22.33059163 23.26302178 O 25.74245079 22.13418938 20.99369735 O 27.41035522 21.11818329 23.06047811 O 27.02425932 23.86076741 22.85269580 C 26.88327294 20.05736597 23.77826291 C 26.14063736 20.21517674 24.96103552 C 25.35537917 22.56293856 24.61070258 C 24.92464988 23.79763070 25.10472525 C 28.24293248 24.55546710 22.81885803 C 29.10614263 24.42236494 23.91806572 C 30.28873704 25.17274335 23.90213862 C 30.58696669 26.03328587 22.84928499 C 29.68490905 26.17380010 21.79767728 C 28.48990998 25.44675386 21.76478850 C 28.78282551 23.53827383 25.09072506 C 27.50997256 25.63264521 20.64319774 C 28.59513336 21.40232726 20.56761102 C 29.70068858 20.74285283 21.14902008 C 28.74719105 19.98147009 18.62755317 C 28.15835910 21.08267090 19.26501791 C 30.32302025 21.21136858 22.43593614 C 27.14607535 21.90075119 18.50673331 C 24.36366962 21.89725987 20.92606790 C 23.92950555 20.57064405 20.80278881 C 24.00119996 24.40494976 20.89280838 H 24.61518805 24.56221554 24.39462570 H 30.97866597 25.07625688 24.74144933 H 31.51492915 26.60453341 22.85488802 H 29.90135734 26.86194943 20.97953822 H 28.66557683 22.48714503 24.80128838 H 27.84495328 23.84099871 25.57448788 H 27.30645295 24.68560886 20.12769374 H 26.54889697 26.01379924 21.01430870 H 27.89795160 26.34793893 19.90882544 H 30.23320708 22.29706955 22.54964120 H 31.38777352 20.94721316 22.45458425 H 29.84964563 20.75128415 23.31370585 H 27.42635165 21.94070228 17.44597431 H 27.08294858 22.92393533 18.88893188 H 26.13571918 21.47371371 18.56602559 H 24.71624182 24.60442018 20.08306353 C 25.74832706 21.53251395 25.48423271 C 25.72731196 21.79568640 26.86530901 C 25.31705830 23.02902622 27.36012784 C 24.90403656 24.03101549 26.47588780 H 26.06181605 21.02065796 27.55499721 H 25.32144345 23.21211640 28.43405289 H 24.57298462 24.99712628 26.85622044 H 29.58421773 23.59437206 25.83657062 NAME = C26H28Cl2N12O2S2:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C26H28Cl2N12O2S2/c1-15-21(41)39(25(43-5)32-30-15)35-23(29-19-11-7-17(27)8-12-19)38(20-13-9-18(28)10-14-20)24(34-37(3)4)36-40-22(42)16(2)31-33-26(40)44-6/h7-14H,1-6H3,(H,29,35)(H,34,36) # SMILES : CSc1nnc(c(=O)n1/N=C(\N(/C(=N\n1c(SC)nnc(c1=O)C)/NN(C)C)c1ccc(cc1)Cl)/Nc1ccc(cc1)Cl)C # Smarts: Unknown # Reference code: SIHYOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.14773061 23.98007149 37.61004246 H 25.37686060 23.89168600 37.34438866 S 26.66424252 27.87804682 32.58268341 C 25.20301839 27.31937510 31.66909695 H 25.23995317 26.24152487 31.48750880 H 24.28885804 27.57185927 32.21670750 H 25.23922423 27.86660679 30.71979272 Cl 35.12240743 29.67540898 34.11093533 S 24.64981829 31.08112526 39.52217233 O 28.25304273 26.59013077 37.08766908 O 28.31023466 32.43934067 36.48417701 N 28.33770362 28.16054636 34.76408224 N 29.39220419 30.06332571 35.59247679 N 27.35138455 29.51340252 36.51909798 N 27.21163318 30.86147333 38.53698704 N 28.63620350 29.04623546 38.37594422 C 28.36906621 29.17923321 35.59407949 C 27.72058700 29.87366617 37.83842114 N 27.37511954 27.19793980 35.03358865 C 26.47902195 26.90967685 34.03028548 N 25.54392949 25.98993381 34.13147333 N 25.46559793 25.25715955 35.26905434 C 26.34430522 25.42292244 36.23581030 C 27.41038176 26.41074594 36.19666982 C 30.72347608 29.91074488 35.18400075 C 31.59413201 30.96746420 35.50476728 C 32.94218624 30.90062539 35.17585256 C 33.43319960 29.76773539 34.52430112 C 32.58015605 28.71528802 34.19573814 C 31.22548189 28.78525666 34.51389682 C 25.97482408 29.48223993 36.13404796 C 25.55669106 30.17333823 34.99328641 C 24.21920744 30.14467219 34.61223762 C 23.30385560 29.42739290 35.38341166 C 23.71016880 28.73893359 36.52723506 C 25.05001236 28.76597155 36.89906918 N 26.51503347 31.80957289 37.80437541 C 25.22399972 32.07366551 38.19759195 N 24.46095525 32.98648195 37.63584551 N 24.97260570 33.73952826 36.63252995 C 26.22684808 33.59240998 36.25639425 C 27.12820177 32.60633160 36.82650025 N 29.34696881 29.38573391 39.53219148 C 30.74802793 29.00858389 39.35921829 C 28.72970632 28.80937452 40.72911328 C 26.23105551 24.56667981 37.45536079 C 26.75007245 34.46935028 35.16524865 C 22.91982954 31.61859672 39.55982831 H 29.14333652 30.97154251 36.02613309 H 28.69847937 28.09388756 37.96765580 H 31.20438780 31.84486596 36.02219638 H 33.61204546 31.72090193 35.42630521 H 32.97194358 27.84116423 33.67889621 H 30.55414467 27.97760783 34.23784412 H 26.28026871 30.73689396 34.40623189 H 23.88419319 30.68580544 33.73000879 H 22.98533820 28.17734008 37.11249472 H 25.38187672 28.22663926 37.78489124 H 30.89398243 27.91579691 39.23777466 H 31.15304224 29.51917789 38.47753143 H 31.30734505 29.33702431 40.24337121 H 27.70018488 29.17620059 40.80853635 H 28.72725117 27.70123348 40.72414538 H 29.28783415 29.15708528 41.60709651 H 26.10159002 25.18157919 38.35795062 H 27.10939036 33.87049143 34.31579501 H 25.95472577 35.14246433 34.83068921 H 27.61025574 35.05861521 35.51341609 H 22.84543322 32.69333369 39.74885924 H 22.42026902 31.37328981 38.61675189 H 22.46810547 31.05552029 40.38497325 NAME = C9H15NO4(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m1/s1 # SMILES : O=C(N1CC[C@@H]1C(=O)O)OC(C)(C)C # Smarts: Unknown # Reference code: BXLAZC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.83344106 21.61583025 22.81058360 C 13.25465495 21.65319388 21.34787477 C 15.16883979 21.94259387 23.82082585 C 13.55214020 19.99542329 24.05222264 H 14.24819798 19.26355578 23.61740600 H 12.08154417 19.52004703 22.40973672 H 11.34327973 20.30894725 23.83566942 N 13.92002759 21.38190364 23.75418295 O 14.23939504 21.12911376 20.87665249 O 16.10842750 21.42352587 24.40143171 H 13.42504884 19.78427414 25.12220366 C 15.89876621 25.08322301 22.11416630 C 16.39300800 23.89356637 22.93742763 H 15.43452998 24.74043569 21.18046026 H 15.15766436 25.66407145 22.67821102 H 12.20323344 22.48676540 23.03362630 H 12.62924234 22.24953215 19.67419475 O 12.33012242 22.31979140 20.60189754 O 15.14154218 23.14580551 23.18660478 H 16.25818605 24.92943825 24.84231533 C 17.36030557 23.03333095 22.12087386 C 16.99758573 24.36015877 24.26350324 H 18.21377836 23.64658401 21.80144253 H 16.86011568 22.64264466 21.22522352 H 17.73749102 22.18971278 22.70788428 H 17.85486570 25.01798516 24.06526027 H 16.73866521 25.74336925 21.86245175 H 17.33827692 23.51029812 24.86341234 NAME = C13H11NO(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H/b14-10+ # SMILES : Oc1ccc(cc1)/N=C/c1ccccc1 # Smarts: Unknown # Reference code: ZZZGMO01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.29647244 28.96587884 25.83922574 C 23.18991684 28.26063734 26.32825593 C 21.95720720 28.36606462 25.68197140 C 21.83245922 29.17244441 24.55209904 H 25.25868670 28.88358451 26.34507066 H 23.29120470 27.63096250 27.21221745 H 21.09320304 27.81900770 26.05900177 H 20.87034212 29.25674756 24.04327707 O 23.12703078 34.70237701 17.89571489 C 23.21596262 33.89783972 19.00230625 C 24.39543406 33.16376161 19.17556041 C 24.54435793 32.35061583 20.29060445 C 23.51361879 32.21424478 21.23903977 C 22.34101106 32.97165160 21.05938085 C 22.19581677 33.80830496 19.95641756 H 22.26638597 35.15052396 17.90412516 H 25.18841399 33.25356717 18.43433782 H 21.55231097 32.93677742 21.81092157 H 21.29010422 34.40888432 19.84371043 N 23.73969300 31.37308131 22.33311929 C 22.77039026 30.71866630 22.86523105 C 22.93660731 29.88383241 24.05364118 H 21.75052254 30.73839265 22.43598555 H 25.02469576 30.32774431 24.32098975 H 25.46315126 31.78581061 20.44450024 NAME = C20H19NO2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H19NO2/c1-20(2,22)18-17(14-13-15-9-5-3-6-10-15)21-23-19(18)16-11-7-4-8-12-16/h3-14,22H,1-2H3/b14-13+ # SMILES : CC(c1c(/C=C/c2ccccc2)noc1c1ccccc1)(O)C # Smarts: Unknown # Reference code: SOHROX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.80028408 39.31956689 32.48404407 H 38.86515454 32.36164505 29.22986780 C 39.85470350 34.66765193 28.06471146 H 38.87745640 34.79605858 28.54798762 H 40.42007225 35.60187634 28.16545026 C 42.50941462 30.03395109 26.59614502 H 43.32238497 29.87549635 27.30404827 C 42.01067673 28.96994410 25.84632150 H 42.43725638 27.97481959 25.97054121 C 40.96782697 29.17647524 24.94125341 H 40.57853230 28.34304136 24.35691526 O 43.83010412 32.68321048 27.01840911 N 44.22184986 33.79329742 27.75420369 C 42.50421631 32.44291690 27.22758612 C 41.96364683 31.31797849 26.45180923 C 40.43077057 30.45538927 24.78022306 H 39.62762584 30.62536495 24.06343956 C 40.92817731 31.52123529 25.52732970 H 40.52635524 32.52473902 25.38815085 H 39.49079120 31.94878932 27.61743833 O 40.72976622 33.86994979 30.11343590 C 43.37934190 37.87953785 30.99752999 H 42.50027688 37.25937112 31.17274602 C 43.54784491 39.04235814 31.74044629 C 44.66910617 39.85571777 31.54185782 H 44.79719191 40.76556079 32.12794334 C 45.62164404 39.49102067 30.58976197 H 46.50011345 40.11562308 30.42706988 C 45.45211207 38.32621300 29.84429392 H 46.19866876 38.04330378 29.10055999 C 44.32961216 37.49604038 30.02895586 C 44.20967881 36.29184646 29.21418400 H 45.03736305 36.10679789 28.52466396 C 43.18908070 35.40712728 29.22997684 H 42.33069182 35.54906098 29.88371940 C 43.13707979 34.21589924 28.39101391 C 42.00073735 33.36621824 28.11282663 C 40.60823338 33.50068041 28.71353825 C 39.77834863 32.21259042 28.64070884 H 40.32982953 31.35968367 29.06065420 H 41.19991143 33.14818173 30.56216383 NAME = C33H50N4:GW5000.v0 # Number of atoms: 87 # Common name: Unknown # InChI=1S/C33H50N4/c1-9-11-13-15-21-33(22-16-14-12-10-2)31-23-27(25(3)34-36(5)6)17-19-29(31)30-20-18-28(24-32(30)33)26(4)35-37(7)8/h17-20,23-24H,9-16,21-22H2,1-8H3/b34-25+,35-26+ # SMILES : CCCCCCC1(CCCCCC)c2cc(ccc2c2c1cc(cc2)/C(=N/N(C)C)/C)/C(=N/N(C)C)/C # Smarts: Unknown # Reference code: SOLHOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.96404915 42.78788358 51.95484633 C 41.30227583 44.12691558 53.05147093 H 41.25026306 43.53046394 53.97752309 H 42.20120825 43.77517769 52.51845333 C 40.06273652 43.85464767 52.19802099 H 39.14436710 44.16257622 52.71894446 N 39.68004642 50.02011161 59.87654865 N 39.05834593 49.62521546 61.07190068 C 42.58585526 49.29311204 57.80123843 H 43.01885653 48.44884790 58.33835675 C 41.45572385 49.95578292 58.31964497 C 40.90875850 51.03353179 57.58919653 H 40.03067214 51.53122905 57.99608072 C 41.46790571 51.45311396 56.39038378 H 41.03167411 52.29595978 55.85271446 C 43.25536785 51.91785659 53.63901223 H 42.46084964 52.66472982 53.64307232 C 43.14136762 49.70149311 56.59705040 C 42.59093978 50.78397748 55.88542368 C 40.84768428 49.52745350 59.59836481 C 41.62573649 48.62635687 60.52029122 H 41.51595739 47.56094472 60.26688284 H 42.69593214 48.86206810 60.47837925 H 41.26547429 48.76995419 61.54715040 C 37.96424429 50.55641601 61.34488896 H 37.15660482 50.49305481 60.59013081 H 37.54823565 50.33327558 62.33558718 H 38.35850140 51.57743554 61.35046241 C 38.57036304 48.24229222 61.05077287 H 39.39511999 47.52823912 60.96537390 H 38.04682505 48.04441464 61.99398467 H 37.86817726 48.07157153 60.21149463 C 42.88275889 47.36702092 54.62359224 H 41.98604034 47.71662192 55.15970451 H 42.93476204 47.96136178 53.69765346 C 42.71657102 45.88847149 54.26707049 H 42.66525302 45.29062155 55.19377352 C 41.47843735 45.60394077 53.41376144 H 40.57940068 45.95741841 53.94756569 H 41.53046079 46.20188106 52.48759055 N 46.92921196 49.84818054 51.34119355 N 47.83659702 49.76116574 50.27172146 C 46.15524030 50.88771120 51.40689006 C 46.22924341 52.05456280 50.45862281 H 45.47632372 51.99864997 49.65791130 H 46.06683957 52.99848642 50.99241525 H 47.22225741 52.07167715 49.99133918 C 48.82858645 48.73848521 50.60071707 H 48.38610419 47.72548225 50.66659505 H 49.60844352 48.74001765 49.82861549 H 49.28690151 48.98322374 51.56412421 C 47.19494028 49.46738977 48.98610531 H 46.53443808 50.28223472 48.67418716 H 47.97679365 49.35420040 48.22526922 H 46.60350859 48.53195850 49.03055303 C 44.16847943 51.88021631 52.58567454 H 44.06232774 52.60261786 51.77769067 C 45.20225235 50.92430238 52.53808755 C 45.30464587 49.98629597 53.58867994 H 46.09993747 49.24331753 53.53862711 C 44.34702363 49.12416645 55.86629541 C 43.37503528 50.98967142 54.67430268 C 44.40938730 50.02669080 54.63965996 C 45.63803555 49.23038486 56.72098991 H 46.47358037 48.81776406 56.13171745 H 45.52548347 48.56471430 57.59344272 C 45.99065123 50.63963436 57.19697623 H 46.12857216 51.29884636 56.32482351 H 45.14004339 51.05202942 57.75979129 C 47.25516346 50.67383854 58.05997904 H 48.08492156 50.21537153 57.49682489 H 47.10805837 50.03695464 58.95001055 C 47.67992661 52.07786630 58.51014173 H 47.83428524 52.71294632 57.62050738 H 48.66335218 52.01041125 59.00453543 C 46.69942354 52.77344189 59.46107466 H 45.72380354 52.89955666 58.96683422 H 46.51512717 52.11829602 60.32923165 C 47.19820092 54.13613231 59.94388173 H 47.36074843 54.82213184 59.09969282 H 46.47905177 54.61297581 60.62368463 H 48.15376898 54.04510047 60.48100350 C 44.12439492 47.63973878 55.47285345 H 44.07583052 47.04388253 56.39985270 H 45.02218672 47.29114088 54.93616412 H 43.61595230 45.53720629 53.73221277 NAME = C31H30O11:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C31H30O11/c1-15-23(41-16(2)32)18-11-21-24(40-14-39-21)26-22(18)31(13-38-26)19(12-20(36-4)25(37-5)27(31)33)28(30(15,3)35)42-29(34)17-9-7-6-8-10-17/h6-12,15,23,28,35H,13-14H2,1-5H3/t15-,23+,28-,30-,31-/m0/s1 # SMILES : COC1=C(OC)C(=O)[C@]23C(=C1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)[C@H](c1c3c(OC2)c2c(c1)OCO2)OC(=O)C # Smarts: Unknown # Reference code: SOQKAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.12309043 14.29687967 31.06616862 H 21.41606585 15.29136166 31.42356927 H 21.68048663 13.51674595 31.60967911 H 20.04870557 14.14798893 31.21556869 H 20.85912295 11.96088421 28.76985531 C 21.03458714 16.36543003 26.77026498 H 20.14225330 16.61281166 26.18687776 H 20.75000162 16.32150265 27.83107455 H 21.42474571 15.38356704 26.48437417 O 21.81080563 18.63485281 26.48002146 O 24.83517436 15.11507608 24.98475485 H 24.03399747 15.31215625 25.50335096 C 25.04805659 17.89895843 24.14640506 H 24.12208571 17.39980727 23.83387531 H 25.80463459 17.70148456 23.37988679 C 27.09282602 15.69225828 24.62687878 H 26.87163509 15.98986709 23.59752979 H 27.34909417 14.62577091 24.61587460 H 27.96208287 16.25887579 24.98146164 O 22.64368946 16.61979404 29.97329094 O 22.81564103 12.24576627 28.04837020 O 27.25953015 16.19106169 27.51270313 O 28.41378442 14.44729152 28.40868489 O 23.33180078 16.94139510 26.62014586 O 25.82733293 16.63266047 31.06963691 C 23.24289852 15.69496900 29.43097553 C 22.63361986 14.38193107 29.22713233 C 23.25669357 13.47675152 28.39182294 C 24.46558760 13.82572556 27.67639971 H 24.79045887 13.11001707 26.92205531 C 25.14481024 14.97528260 27.88089935 C 26.28266659 15.30012789 26.94084283 H 26.78006693 14.34906160 26.70912434 C 25.87795844 15.91517107 25.53678943 C 25.48938030 17.43430226 25.54572537 H 26.40327947 17.98293851 25.81810124 C 24.42171944 17.91268961 26.56795496 C 25.69347454 17.66626827 30.19361977 C 25.11732390 17.31797882 28.96181230 C 24.74475202 15.85401815 29.03003292 C 25.54857132 15.42540930 30.33138833 H 24.97299031 14.75810313 30.98237353 H 26.49536315 14.93949412 30.06207002 C 21.86570045 11.54210502 28.86744684 H 22.17377349 11.56223914 29.92220789 H 21.88953882 10.51194723 28.49774452 C 28.26814756 15.64560777 28.24846986 C 29.11534910 16.70584299 28.85489338 C 30.16881348 16.31486637 29.69272020 H 30.35098254 15.25153880 29.84274040 C 30.95103350 17.27827715 30.32325740 H 31.76715796 16.97237732 30.97729884 C 28.85558206 18.06891899 28.65058742 C 22.05373341 17.45682611 26.60265167 H 24.86417080 18.98090479 24.15614130 O 26.45249300 21.10508894 29.78318676 O 26.73603396 19.54214426 31.47803647 H 23.98479100 18.83632476 26.16750805 C 24.94465141 18.24850344 27.94421263 C 25.35023776 19.58514924 28.16258941 H 25.22333491 20.34328914 27.39211648 C 25.90710872 19.89925910 29.38754905 C 26.08164455 18.97109756 30.41170739 C 26.68757230 20.94994828 31.19257674 H 25.85222305 21.40791676 31.75456783 H 27.65088887 21.40474332 31.45257039 C 30.68359762 18.63582455 30.12516154 H 31.29207840 19.38830102 30.62718437 C 29.63671316 19.02899998 29.28861757 H 29.41934896 20.08623622 29.13696806 H 28.03308961 18.37055940 28.00726005 NAME = C28H39IS2Si2:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C28H39IS2Si2/c1-27(2,3)32(7,8)25-23(30-20-16-12-11-13-17-20)21-18-14-15-19-22(21)31-24(25)26(29)33(9,10)28(4,5)6/h11-19H,1-10H3/b26-24- # SMILES : I/C(=C\1/Sc2ccccc2[C]([C]1[Si](C(C)(C)C)(C)C)Sc1ccccc1)/[Si](C(C)(C)C)(C)C # Smarts: Unknown # Reference code: SUKCIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.92490180 49.01155652 45.69191847 H 29.35359823 48.80516905 47.90617424 C 26.65042935 48.70633392 47.63016835 H 27.08985546 47.71606611 47.83718598 H 25.60765895 48.67922344 47.97633167 H 26.64233368 48.83592286 46.53940764 H 19.72370350 53.44976289 45.43191545 H 21.30696723 54.23889316 45.24185485 C 21.89587503 50.99710333 44.73239214 C 22.84622465 51.82581306 43.84859968 H 22.40769156 52.79013604 43.55708608 H 23.07328990 51.27603324 42.91976473 H 23.80178312 52.03237962 44.34860655 C 20.58134642 50.73973606 43.96895641 H 20.78895164 50.18759141 43.03710718 H 20.07555436 51.67348560 43.68539879 H 19.87290955 50.13535158 44.55335442 I 23.96931803 54.20692444 47.06148375 S 23.07041983 49.85916292 48.59911798 S 26.18881086 52.25318505 51.32481424 Si 21.47301222 51.96634835 46.34255312 Si 26.69901993 51.54304682 47.96737679 C 23.09456099 52.25721170 47.31108608 C 23.76956940 51.43857311 48.14054670 C 25.01624284 51.68382156 48.89848699 C 24.84934128 51.73367903 50.25902081 C 23.62931635 51.26508064 50.92314823 C 23.30220522 51.62581704 52.24446506 H 23.92455222 52.36643869 52.74535275 C 22.23328606 51.04446948 52.91460329 H 22.00264675 51.35055848 53.93437169 C 21.46358447 50.06097655 52.28407236 H 20.63238611 49.59035710 52.80873408 C 21.74217445 49.69778193 50.96990173 H 21.12353759 48.96087366 50.45758202 C 22.79726532 50.30756345 50.28188585 C 26.12929442 54.02440433 51.21135044 C 27.28409389 54.71584042 51.60760527 H 28.16749068 54.15916290 51.92224153 C 27.30631925 56.10859534 51.58282694 H 28.21076728 56.63468738 51.88885767 C 26.18780428 56.82618802 51.15188656 C 25.04211590 56.13453540 50.75556482 H 24.16245279 56.68065194 50.41387976 C 25.00292933 54.74099773 50.79127737 H 24.10297583 54.21607677 50.47749416 C 20.19340214 51.04686463 47.38600879 H 20.35317637 49.96369827 47.40801531 H 19.19465373 51.24422481 46.97054139 H 20.20585303 51.40880464 48.42271219 C 20.69491105 53.62821070 45.91513513 H 20.51067097 54.21382050 46.82594907 C 22.55877078 49.64803296 45.05887916 H 23.52471471 49.77380456 45.56799793 C 27.89654920 52.93809394 48.37403563 H 28.66069137 52.99987703 47.58617491 H 28.39776216 52.79173336 49.33739202 H 27.36528859 53.89768280 48.41109198 C 26.39138562 51.58580301 46.10334287 H 27.29143465 51.22666216 45.58449638 H 26.19348176 52.60589155 45.75536293 H 25.55264418 50.95204479 45.79149076 C 27.46532630 49.79829683 48.34793927 C 28.90413605 49.80546210 47.78915381 H 28.94163063 50.05171979 46.71830552 H 29.55025418 50.51749892 48.32093135 C 27.52422347 49.45844958 49.84428277 H 26.52212422 49.38799619 50.28962296 H 28.00971800 48.47743628 49.98268007 H 28.09904357 50.19602710 50.41886680 H 26.21125381 57.91498226 51.12239212 NAME = C28H48:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C28H48/c1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6/h14,19,21-26H,7-13,15-18H2,1-6H3/t21-,22+,23+,24-,25+,26+,27+,28-/m1/s1 # SMILES : CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2)C)C)C # Smarts: Unknown # Reference code: SUYZOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.57149434 34.00226195 38.72520743 H 26.79993949 33.28480507 37.91798703 H 26.88425582 33.48709385 39.65351165 C 25.08670880 34.24797666 38.76524860 C 24.19864438 33.04199043 38.66038347 H 23.13698277 33.31175431 38.72531526 H 24.41625919 32.31794453 39.46230596 H 24.36029754 32.50887424 37.70975707 C 28.90233658 34.99282886 38.64922986 H 29.18526872 34.18255389 37.95839215 H 29.12074497 34.61305042 39.66141128 H 27.22658489 35.60314544 37.47372207 C 24.60261907 35.49202343 38.89787493 H 23.51819432 35.63689880 38.91017571 C 25.44737470 36.72682567 39.04103518 H 24.98810041 37.38312213 39.79759622 H 25.41256546 37.30524192 38.09816993 C 26.92313615 36.44802393 39.41312805 C 26.99535961 36.08015196 40.90891901 H 26.32935154 35.23886343 41.13938232 H 26.67377120 36.92181658 41.53565546 H 28.00759782 35.80071682 41.22710357 C 27.79571133 37.69836373 39.07744174 H 27.63189125 37.88502093 37.99654172 C 29.31500537 37.43581927 39.22663557 H 29.53721183 37.19313640 40.28115446 C 29.74379461 36.23692545 38.37079115 H 29.64801016 36.51269211 37.30502609 H 30.80858656 36.01611982 38.53649436 C 27.36305890 38.97977261 39.81280409 H 26.31264316 39.20432035 39.57942639 H 27.39670018 38.81646407 40.90061116 C 28.21220372 40.21329552 39.46646443 H 28.05478152 40.48388072 38.40819230 H 27.85302092 41.06545325 40.05908499 C 29.71380037 39.96172831 39.68325930 C 30.02535070 39.77997169 41.18200297 H 31.09680492 39.63015134 41.36876516 H 29.50068131 38.91858133 41.61275967 H 29.71484939 40.66405911 41.75507611 C 30.07848206 38.70482754 38.84680900 H 29.76698171 38.94938766 37.81127290 C 31.61030457 38.68454946 38.84456612 H 32.02151098 38.13253844 37.98995038 H 31.99531438 38.19305880 39.75112025 C 31.99682754 40.18346879 38.81151123 H 32.73485123 40.41828969 39.59327888 H 32.46626834 40.44968103 37.85630659 C 30.68656947 41.00262093 39.03961420 H 30.25570996 41.23963821 38.04852131 C 30.94682825 42.35190861 39.74664727 H 31.44983279 42.13501964 40.70697373 C 29.66595276 43.14164981 40.04829338 H 29.89708330 44.13617158 40.45127950 H 29.03055597 42.64051592 40.78752545 H 29.06751596 43.28463160 39.13591428 C 31.92185252 43.20843013 38.90895275 H 32.76160988 42.58179292 38.57403795 H 31.40439398 43.53337091 37.98844734 C 32.50574906 44.43042933 39.62438603 H 31.69814931 45.10673260 39.94082520 H 32.99148704 45.57497434 37.85287770 H 33.00748255 44.10009651 40.55077768 C 33.50559560 45.19929279 38.75589453 H 34.27257278 44.49487776 38.39134649 C 34.21660532 46.37628528 39.44700514 H 34.70457746 45.98009446 40.35613897 C 35.31281506 46.94802427 38.54007550 H 36.04027110 46.17564907 38.25287945 H 32.49937639 47.11754574 40.60226409 H 35.86278639 47.75983189 39.03655073 H 34.88168558 47.35862729 37.61394378 C 33.24337900 47.47981540 39.88067040 H 33.77895615 48.31564403 40.35226212 H 32.69825875 47.88288881 39.01286863 NAME = C37H34N2O:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C37H34N2O/c1-38(2)31-19-14-27(15-20-31)34(28-16-21-32(22-17-28)39(3)4)24-30-25-36(29-11-6-5-7-12-29)40-35-23-18-26-10-8-9-13-33(26)37(30)35/h5-25,30H,1-4H3/t30-/m0/s1 # SMILES : CN(c1ccc(cc1)C(=C[C@H]1C=C(Oc2c1c1ccccc1cc2)c1ccccc1)c1ccc(cc1)N(C)C)C # Smarts: Unknown # Reference code: TADNET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.02995432 51.67103750 36.32941858 H 43.04991211 51.99629206 36.13762151 C 41.76388427 50.94143770 37.46953249 H 42.57691641 50.70844555 38.15780297 C 40.45479621 50.49352854 37.75055291 H 40.25780968 49.91526785 38.65320720 C 39.42951463 50.79239959 36.87843655 H 38.41218579 50.45545965 37.08489090 C 38.61814822 51.85544783 34.79590436 H 37.60909158 51.50312760 35.01345075 C 39.66704607 51.54261007 35.69994197 H 43.23393312 49.32002694 32.77496873 C 43.42048910 52.02212441 33.25080257 H 42.93186811 51.53971821 32.40050436 O 40.28893555 53.80531161 32.24944813 C 41.33176916 55.50915589 30.98046485 C 42.64357524 53.18966754 33.82522559 H 43.17303140 53.56275090 34.71459885 C 42.55294123 54.29745530 32.81151368 H 43.43134412 54.91955843 32.65306313 C 41.46240288 54.51310707 32.05519519 C 41.24501990 52.75123477 34.22021911 C 38.86236333 52.59830224 33.66871391 H 38.06903188 52.86102498 32.96994171 C 40.07026872 56.01745902 30.62688423 H 39.18707254 55.65442433 31.14884264 C 42.33585847 56.94235043 29.29205691 H 43.22359364 57.28831860 28.76230202 C 42.46133999 55.97619459 30.28607318 H 43.44224974 55.55908742 30.51226730 C 40.17455104 53.04799107 33.39597514 C 41.07824379 57.45201797 28.95816509 H 40.98069448 58.20322789 28.17458237 C 39.94770739 56.98076526 29.62700331 H 38.96108489 57.36692858 29.37005596 C 45.72111512 51.41994138 35.93943221 H 45.43882344 50.36850853 36.00404772 C 45.14301729 50.26631883 33.12100135 C 46.22444977 47.88363106 31.95179625 C 47.06164302 48.92446741 32.41741809 H 48.14250551 48.84453018 32.32782414 C 46.52854520 50.06972244 32.99424599 H 47.20886135 50.84800576 33.34109583 N 46.74680629 46.71807109 31.41188173 H 46.61452616 51.38988143 37.87623684 C 44.59505752 51.51350318 33.69679213 C 48.16178147 46.64582376 31.10370951 H 48.47171154 47.36265516 30.31960687 H 48.39854302 45.63501521 30.75535961 H 48.77092394 46.83696486 31.99853936 C 44.31449121 49.22909514 32.66037095 C 44.82878259 48.07483514 32.08565609 H 44.13328343 47.30661275 31.75565158 C 45.86547556 45.78914166 30.73050806 H 45.07031048 45.43251050 31.40063097 H 46.44526976 44.91505488 30.41621928 H 45.38657456 46.22665583 29.83426965 N 47.48464046 53.94421092 38.01239300 C 45.76089177 53.49630288 34.75466880 H 45.53898425 54.09045146 33.86760762 C 46.44475640 54.09577017 35.80687483 H 46.72073485 55.14358532 35.71577131 C 46.39336082 52.00260017 37.00548029 C 47.66278306 55.38348250 38.03762340 H 48.19245039 55.73303838 37.13985139 H 48.27612271 55.65047343 38.90438759 H 46.70664265 55.93555750 38.10763207 C 46.78397768 53.36278578 36.96741488 C 45.36820390 52.15032039 34.79226203 C 47.61803825 53.22999873 39.26766909 H 46.64764001 53.04943767 39.76764048 H 48.24715241 53.81678925 39.94496729 H 48.11082924 52.25854046 39.11995495 NAME = C9H9NO:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+ # SMILES : NC(=O)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: ZZZMRU02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.45054824 27.52820220 36.95819776 C 25.97654501 27.56720271 35.65200854 C 26.32684894 28.62324049 34.80349746 C 27.15671347 29.64074727 35.27535049 C 27.63141859 29.60109972 36.58454212 H 26.16585510 26.69693830 37.60315841 H 25.32833975 26.76981608 35.28830204 H 25.95299816 28.64962364 33.78015713 H 27.43506701 30.46744225 34.62192485 H 28.28041250 30.39660845 36.95327987 O 28.97833654 28.82678884 41.40361894 N 27.98810397 26.87997965 42.03885881 C 28.26296268 27.86651376 41.12317641 C 27.62692368 27.66647329 39.79398770 C 27.82115112 28.56508487 38.81046212 H 28.39482358 26.95554156 42.96242682 H 27.40737028 26.08193047 41.82172083 H 27.00715744 26.77883217 39.64765847 H 28.46017204 29.41561656 39.06810980 NAME = C25H18O:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C25H18O/c1-2-25(26)23(19-11-5-3-6-12-19)17-21-15-9-10-16-22(21)18-24(25)20-13-7-4-8-14-20/h1,3-18,26H # SMILES : C#C[C@]1(O)C(=Cc2c(C=C1c1ccccc1)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: TARYEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.89993880 41.41530704 41.02564178 C 24.20273824 41.91604857 39.92600710 C 26.13405343 41.50393270 38.52327599 H 26.86974492 38.57834309 38.48257191 H 24.42069007 41.36844803 42.00370776 H 26.60945579 41.54334495 37.54459551 C 24.82624324 41.95816061 38.67644931 H 23.17773731 42.26855661 40.03988760 H 24.29029103 42.34977057 37.81172628 O 27.42988634 38.97762421 37.79668221 C 32.77150797 40.53237681 39.09997137 C 33.46512487 40.62002840 40.29683095 C 32.76316155 40.84665084 41.48883381 C 31.38385276 40.98047920 41.45571467 C 29.21757566 41.06780592 40.30840642 C 28.25843199 40.56354564 39.49705904 C 28.60056575 39.47335847 38.45389274 C 29.49627385 40.14010583 37.39945065 C 30.73460827 40.57583391 37.73732943 C 31.36366932 40.61263022 39.04543691 C 30.65034014 40.84178360 40.25866609 C 26.85175034 41.00712663 39.62696072 C 28.99582655 40.32612399 36.01890566 C 28.57220927 39.24809368 35.22226942 C 28.16047972 39.45922389 33.90888246 C 28.14928831 40.74768487 33.36801740 C 28.56028399 41.82696790 34.15023674 C 28.98101211 41.61699821 35.46362873 C 29.27234743 38.34015754 39.11045223 C 29.75934260 37.36697700 39.63945762 H 33.31666576 40.38593234 38.16637288 H 34.55115235 40.52976394 40.30673096 H 33.29811725 40.93428805 42.43428882 H 30.83655397 41.18775224 42.37655055 H 28.88604860 41.75670347 41.08971378 H 31.36177843 40.92879687 36.91532242 H 26.74761549 40.55506412 41.73417271 H 28.57703800 38.24249621 35.63707496 H 27.84599344 38.61060987 33.30111622 H 27.81973803 40.90816199 32.34147722 H 30.20925764 36.51738483 40.10735093 H 28.55008284 42.83715710 33.74050267 H 29.28989054 42.46033498 36.08173830 NAME = C7H14O6(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C7H14O6/c1-12-7-5(11)4(10)6(13-7)3(9)2-8/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 # SMILES : OC[C@H]([C@H]1O[C@@H]([C@H]([C@H]1O)O)OC)O # Smarts: Unknown # Reference code: ZZZSCE01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.56018480 23.22021534 27.72400853 C 26.50780353 22.37267351 29.50347358 H 25.48525497 22.25671511 29.91185926 O 27.36425067 23.00432290 30.47703987 C 27.05302757 20.99244394 29.16728601 O 26.08787844 20.37942775 28.30978490 H 26.34872127 19.44384376 28.25620801 C 27.27193396 20.14414838 30.41390746 H 28.04638927 20.59998271 31.05013981 H 26.32878164 20.07367432 30.98432323 O 27.67892898 18.84727721 29.94243217 H 27.62976773 18.22291199 30.67993243 C 27.06288125 24.39038578 30.47810183 C 26.43770205 24.71914103 29.10729844 H 25.40530480 25.05707171 29.27313796 O 27.21098667 25.73760312 28.46214685 H 26.63913509 26.19755988 27.82886439 O 26.11313235 24.74212400 31.46492271 C 26.60212800 24.56910175 32.79345417 H 25.81367297 24.92179536 33.46676920 H 27.51588896 25.16658636 32.95875772 H 26.82250826 23.51246708 33.00766677 O 27.62171586 23.28221184 27.52294892 H 28.01642894 21.11069443 28.64120965 H 28.01094000 24.92752190 30.65418484 H 27.99573937 24.18442925 27.49581544 NAME = C14H22N2OS:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H22N2OS/c1-9-7-10-11(14(10,2)3)8-12(9)18(17)13-15-5-6-16(13)4/h5-6,9-12H,7-8H2,1-4H3/t9-,10+,11-,12+,18-/m1/s1 # SMILES : C[C@@H]1C[C@H]2[C@@H](C[C@@H]1[S@@](=O)c1nccn1C)C2(C)C # Smarts: Unknown # Reference code: TEFJIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.25852344 31.45933009 24.25425321 S 18.65479675 32.61317044 26.37705899 N 21.00259492 32.88070409 27.77994715 C 20.39386975 33.04345340 26.55792544 C 18.10661670 35.54008997 25.72150558 H 18.09957777 36.61611892 25.49620085 H 18.80689615 35.38878778 26.55407780 H 17.09912217 35.27030861 26.07090717 C 18.49377600 33.20472469 24.62399797 C 17.24553032 32.53267070 24.02977592 H 16.33134987 32.93930741 24.48825395 C 17.29446774 32.77241978 22.53270506 C 16.23700403 33.51133276 21.73746865 C 17.52247011 34.22486236 22.13266936 C 17.58992822 35.20245205 23.28814712 H 16.58102983 35.38519839 23.68839525 H 17.94203488 36.18186885 22.93504552 C 18.50355192 34.75278348 24.46601896 C 16.12956594 33.11982391 20.27499547 H 15.71822654 33.94581041 19.67494273 H 15.46863657 32.24943561 20.14518969 H 17.11053012 32.85925440 19.85486044 C 14.90073378 33.88214119 22.34516079 H 14.95376113 34.13394627 23.41068922 H 14.19321483 33.04572453 22.24561668 H 14.46650786 34.74917494 21.82497785 H 19.38320859 32.78508311 24.13287590 H 19.54219528 35.01681287 24.22458148 H 17.85664680 32.01633457 21.98059291 H 18.22785356 34.40683352 21.31991719 C 20.40303534 32.33995153 28.99169106 H 19.38657349 32.73329219 29.10853156 H 21.00321286 32.64612073 29.85451360 H 20.35042786 31.24515708 28.94358780 N 21.24309678 33.48085880 25.63854864 C 22.44498011 33.60151660 26.28467488 H 23.33371141 33.95190810 25.77038679 C 22.32091763 33.22661092 27.60637749 H 23.03502794 33.17405916 28.42005533 NAME = C32H52O2(2):GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C32H52O2/c1-20-14-15-29(6)16-18-31(8)25-12-10-23-24(11-13-26(28(23,4)5)34-22(3)33)30(25,7)17-19-32(31,9)27(29)21(20)2/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24-,25+,26+,27-,29-,30+,31-,32+/m1/s1 # SMILES : CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2[C@@H](C)[C@H](C)CC3)C)C)C1(C)C # Smarts: Unknown # Reference code: TEGZOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.61234422 26.84514924 21.19570393 C 21.25361441 27.22554036 25.75654731 C 20.51951708 26.74166684 24.50956280 C 20.45179792 27.84246308 23.45951475 C 19.80734499 29.14945386 23.97525186 C 20.40708739 29.57498874 25.32198174 C 20.63803247 30.86635218 25.60749253 C 20.66779920 30.33659870 28.04888727 C 21.36173523 28.99045175 27.65238121 C 20.61042875 28.48584163 26.37148494 C 21.19070962 27.93188274 28.77206683 C 21.32996912 28.45185042 30.20648428 C 20.83462151 30.82555285 29.52697327 C 18.29370849 28.88188675 24.18525108 C 19.93693844 30.21920466 22.87842823 C 22.86607196 29.15891035 27.34141454 C 18.95162084 29.19793461 30.26068209 C 22.26087367 27.60300801 21.88932813 H 21.28405918 26.42172247 26.50507777 H 22.29392725 27.43969476 25.47810697 H 19.49606770 26.41874793 24.75382894 H 21.02237970 25.86618599 24.07437902 H 19.91476449 27.49376776 22.56709181 H 19.58742695 30.14565647 27.93778336 H 19.60511722 28.17796479 26.72229857 H 21.92164945 27.12348038 28.62190663 H 20.20382435 27.45561887 28.66597172 H 22.37513413 28.72090273 30.41777379 H 18.09571808 28.14443576 24.97212411 H 17.82987179 28.51777007 23.25701061 H 17.79724157 29.81650247 24.47532082 H 20.97712779 30.53517107 22.73798766 H 19.57186911 29.81497604 21.92344351 H 23.03928710 29.77254484 26.44832545 H 23.32841752 28.18062545 27.16114280 H 23.41339467 29.61636021 28.17021994 H 23.01823301 30.51271596 29.80894180 H 18.77362014 28.88082172 29.22895634 C 20.40786165 29.65688505 30.50703127 C 20.59373029 30.13311703 31.99370256 C 20.34639997 28.99105857 33.04564219 C 19.18957287 29.22445243 34.05162120 C 18.01324261 29.95042107 33.39315667 C 21.65412010 28.64503673 33.77178106 C 18.70713116 27.90294102 34.66190601 H 21.09959218 27.61861005 30.88618762 H 21.66789270 30.35853902 32.06839168 H 20.04811824 28.09187369 32.48300889 H 19.56367374 29.84613058 34.88279820 H 17.58187506 29.27492539 32.63878703 H 17.21812892 30.10440871 34.13805302 H 18.21339300 29.97172241 30.48662573 H 18.72137071 28.33133771 30.89406066 H 22.44388308 28.37784772 33.05654346 H 21.53602284 27.79740908 34.46051583 H 22.01777990 29.50215067 34.35715760 H 19.50856849 27.36324634 35.18310438 H 18.30873023 27.23701514 33.88078844 H 17.90219928 28.07757952 35.38984982 C 20.97602578 31.38443828 26.97310641 C 19.88410101 32.01627587 29.78994319 C 22.27797280 31.31691398 29.79413140 H 20.51314756 31.62008131 24.82888738 H 22.02674823 31.71977082 27.01025230 H 20.37970523 32.29328260 27.14429509 H 20.12661324 32.85248042 29.11800405 H 18.85334435 31.72452907 29.53940674 H 19.33219512 31.10557195 23.10864184 H 22.58431085 32.02839369 29.01656462 C 19.97532662 32.53355086 31.22715626 C 19.87986916 31.47882604 32.36433505 C 18.38198769 31.29308347 32.74167964 C 20.61694032 32.10725991 33.57068545 H 19.18886560 33.28722947 31.39483190 H 20.92044021 33.08470822 31.33789770 H 17.75569631 31.44226048 31.85018893 H 18.11651452 32.11961688 33.41935900 H 22.37072766 31.84105903 30.74981507 H 20.52697215 31.51787743 34.49034040 H 20.20623466 33.10554739 33.78362007 H 21.68869803 32.22467903 33.35403737 C 23.65609095 28.08355303 21.57649439 H 24.24764169 28.21370431 22.48923715 H 23.59073805 29.06165123 21.07895962 H 24.14265275 27.37976064 20.89545623 NAME = C34H25F4N3O6P3:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C34H25F4N3O6P3/c35-25-5-13-29(14-6-25)42-48(43-30-15-7-26(36)8-16-30)39-49(44-31-17-9-27(37)10-18-31,45-32-19-11-28(38)12-20-32)41-50(40-48)46-33-21-23-3-1-2-4-24(23)22-34(33)47-50/h1-22,48-50H # SMILES : Fc1ccc(cc1)OP1(Oc2ccc(cc2)F)[N]P(Oc2ccc(cc2)F)(Oc2ccc(cc2)F)[N]P2([N]1)Oc1c(O2)cc2c(c1)cccc2 # Smarts: Unknown # Reference code: TEKJUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 161, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 62.65634358 49.35739442 53.00041477 H 66.24989413 49.86471180 53.93239227 C 65.16014311 48.47949014 55.18770676 H 65.07105308 47.69871836 54.43506755 C 63.20724116 51.65663682 52.96380214 H 63.53157510 51.55700626 51.92956900 C 62.71322506 50.55100906 53.64460195 C 62.28450756 50.62119521 54.96449673 H 61.91673416 49.72747070 55.46408693 C 62.36449640 51.84342253 55.62832543 H 62.05961427 51.93797088 56.66855539 P 64.28731263 54.80035487 56.07297189 O 62.87010757 54.18829410 55.63400475 O 63.70163537 55.87247169 57.12156105 C 62.85232998 52.96033099 54.95433928 C 63.27132761 52.88242942 53.62726199 H 63.64507007 53.77153715 53.12302907 C 64.49581213 57.00232742 57.38571460 C 64.31449151 58.14713062 56.61142853 H 63.57660042 58.14276302 55.81212608 C 65.10684128 59.26748172 56.84940646 H 65.00391879 60.17171071 56.25240706 C 66.05576698 59.20791455 57.86364826 O 66.57301369 51.82247621 55.50763628 O 67.55424307 52.89504199 57.48335316 C 65.89342466 50.66944933 55.88958256 C 65.80970346 49.67961387 54.91030347 C 64.60207808 48.29958878 56.44739167 C 64.67885887 49.27529839 57.43232934 H 64.22931537 49.09715979 58.40765754 C 65.33365163 50.47539000 57.15262350 H 65.38813061 51.25269776 57.90995656 H 66.54072512 52.91818459 59.88889823 P 66.56510705 55.50469945 54.67894485 P 66.58858735 53.24744220 56.24034161 F 66.84602817 60.29247249 58.08249087 O 66.92920766 55.77979463 53.10818170 O 67.27593836 56.87367684 55.26534371 N 67.33950836 54.23487718 55.22857895 N 65.16471765 53.68579790 56.81329831 N 64.98542557 55.56640604 54.84968160 C 67.65859608 57.71296210 51.78353164 H 67.50593823 57.21384309 50.82788706 C 67.39803320 57.07798591 52.96380897 C 67.58868954 57.71169748 54.21567954 C 68.03379679 58.99937729 54.31642406 H 68.16292574 59.47523648 55.28766003 C 68.78742203 61.04082718 53.13260987 H 68.92758846 61.52992715 54.09759308 C 69.06173574 61.71809706 51.96254310 H 69.42033655 62.74650294 52.00006941 C 68.88033288 61.08332878 50.71445180 H 69.09968652 61.62463851 49.79443138 C 68.42679754 59.78170224 50.65686178 H 68.28585202 59.29094693 49.69281194 C 68.13445950 59.05527713 51.83826291 C 68.32071012 59.70253590 53.11143615 C 67.83019821 53.86543411 58.45331490 C 68.72432162 54.89944676 58.17817341 H 69.16849398 54.98073489 57.18854934 C 69.02690490 55.82358752 59.17723034 H 69.71554157 56.64642876 58.99442207 C 67.23673008 53.73477047 59.70729990 C 66.22979642 58.08118520 58.65609592 H 66.97665225 58.08412633 59.44687933 C 65.43936745 56.95788470 58.40838668 H 65.56216362 56.04931960 58.99414371 F 68.71685282 56.59038517 61.39362146 C 68.42950383 55.68382015 60.42416728 C 67.53986795 54.65458273 60.71117559 H 67.09460915 54.58147127 61.70169174 NAME = C18H16N2Se2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16N2Se2/c1-3-11-19-17(5-1)21-13-15-7-9-16(10-8-15)14-22-18-6-2-4-12-20-18/h1-12H,13-14H2 # SMILES : c1ccc(nc1)[Se]Cc1ccc(cc1)C[Se]c1ccccn1 # Smarts: Unknown # Reference code: TELSIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.61228981 39.53212746 41.52822549 H 41.24490399 38.51909947 41.69896511 C 41.31122415 40.53918491 42.44091617 H 40.70283720 40.31136522 43.31744510 Se 39.75033805 43.80022307 42.68210879 N 40.56746537 45.11934456 45.03845556 C 41.45441827 42.92917823 43.22900124 H 41.29684817 42.55126258 44.24370735 C 39.61382101 45.08816265 44.10634757 C 38.50388938 45.95167018 44.10659134 H 37.74941476 45.88845200 43.32251520 C 38.39898412 46.88248678 45.13096417 H 37.55183239 47.56808754 45.16285784 C 39.39149528 46.92768137 46.11658963 C 40.44817580 46.02720242 46.02167103 H 41.24703918 46.02410529 46.76728670 C 41.77875797 41.84739878 42.24948843 H 39.34585955 47.64280247 46.93642162 H 44.81747416 34.00519749 35.70190571 Se 44.41299571 37.84777694 39.95621849 N 43.59586837 36.52865544 37.59987173 C 42.70891550 38.71882179 39.40932603 H 42.86648560 39.09673745 38.39461993 C 44.54951274 36.55983735 38.53197972 C 45.65944437 35.69632981 38.53173595 H 46.41391898 35.75954800 39.31581209 C 45.76434961 34.76551320 37.50736314 H 46.61150133 34.07991243 37.47546948 C 44.77183845 34.72031860 36.52173769 C 43.71515793 35.62079757 36.61665627 H 42.91629455 35.62389469 35.87104061 C 42.38457579 39.80060125 40.38883884 C 42.85210961 41.10881511 40.19741110 H 43.46049656 41.33663480 39.32088218 H 42.21150840 43.71869540 43.25669016 C 42.55104395 42.11587256 41.11010178 H 42.91842977 43.12890055 40.93936216 NAME = C17H17NO4(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H17NO4/c1-20-12-10-16(21-2)13(17(11-12)22-3)7-8-15(19)14-6-4-5-9-18-14/h4-11H,1-3H3/b8-7+ # SMILES : COc1cc(OC)cc(c1/C=C/C(=O)c1ccccn1)OC # Smarts: Unknown # Reference code: ABADUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 65.18525734 88.94858396 86.65711734 C 65.80554826 87.87899860 86.00215712 C 67.14054249 87.95887114 85.59733935 C 65.57940542 85.65825043 85.14021792 C 69.80950140 88.19610885 84.81755993 H 64.14606122 88.83843419 86.95183948 H 67.61608228 87.12723381 85.08994440 H 64.77860400 84.91429923 85.08886632 H 65.90712042 85.91040844 84.11947328 H 66.42697467 85.24135674 85.70653821 H 69.32110447 87.96335836 83.85839810 H 70.82911082 88.54614431 84.62942036 H 69.84471054 87.29100265 85.44392096 O 69.15949763 89.27042520 85.48772291 N 71.88760293 92.72882031 86.06740974 C 73.14842268 93.09508146 85.81309244 C 73.68016754 94.33717239 86.16615685 C 72.85243460 95.24985973 86.82116632 C 71.09438642 93.61352828 86.69928210 C 69.23571806 91.88693193 86.57326139 C 67.28267781 90.24894294 86.51820380 C 67.86020418 89.13138634 85.85623139 H 73.76866770 92.35588174 85.29894890 H 74.71678726 94.57775237 85.93151988 H 69.97457871 91.27290532 86.07359327 O 68.93258796 94.03678673 87.57942271 O 65.37260388 91.18354821 87.53821167 C 71.53884743 94.88359924 87.09249078 C 69.65997466 93.22272389 86.99961786 C 67.95856353 91.48478035 86.81937975 C 65.91256610 90.10718272 86.90735057 C 64.01278802 91.11936493 87.95425836 H 73.22828108 96.23055084 87.11424650 H 70.83757540 95.54413909 87.59964974 H 67.33892383 92.22297455 87.33315054 H 63.33513812 90.97900730 87.09774311 H 63.85246461 90.31193194 88.68567363 H 63.80620091 92.08430038 88.42696123 NAME = C35H36N2:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C35H36N2/c1-26(30-17-9-5-10-18-30)36(27(2)31-19-11-6-12-20-31)34-25-35(34)37(28(3)32-21-13-7-14-22-32)29(4)33-23-15-8-16-24-33/h5-24,26-29H,1-4H3/t26-,27-,28-,29-/m1/s1 # SMILES : C[C@@H](N([C@@H](c1ccccc1)C)C1=C([C]1)N([C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C)c1ccccc1 # Smarts: Unknown # Reference code: TIJGAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.98437449 28.92158385 29.74723255 H 31.14790418 28.63747941 30.38614764 C 31.47904388 31.87848970 22.17931189 C 31.30985466 30.52654927 22.47944560 H 30.35331953 30.16780335 22.85904756 C 32.36784323 29.63320352 22.32151364 H 32.23762529 28.58425841 22.58611107 H 29.90935842 32.85898723 27.62540607 C 30.90374973 31.27043668 26.54633666 H 30.07297051 30.57181364 26.64420357 C 32.71252998 32.32279359 21.70545913 H 32.85957307 33.37647476 21.46767661 H 30.65904631 32.58091057 22.32437485 H 34.63536173 28.62117515 20.69041645 C 38.76315373 25.48185417 20.96578111 H 39.78594498 25.21920640 20.69538604 C 37.80841575 25.69717401 19.97225606 H 38.07989429 25.60309103 18.92054373 C 36.50071387 26.03583219 20.32674317 H 35.75547567 26.20601539 19.54655508 N 34.93148941 30.02339727 25.72469884 N 34.63871920 27.93214927 22.62297105 C 35.18833126 27.46313985 25.15692708 C 34.96741576 28.85771265 25.07251255 C 34.88040648 28.09740649 23.93666957 H 34.09619184 30.89980951 24.07191008 H 32.13433994 29.86820521 25.48038435 C 35.26608616 30.09705999 27.17446258 H 35.41763081 31.16894226 27.36761368 C 36.58254176 29.37636433 27.47760221 H 36.83831552 29.51506895 28.53568676 H 37.39422468 29.78588871 26.86116061 H 36.50511900 28.30177886 27.27537515 C 34.12587834 29.65497896 28.08197601 C 33.57114244 30.57222639 28.98097582 C 32.50744498 30.21336613 29.80818846 C 32.54105046 27.99433948 28.86317635 H 32.14283413 26.98032921 28.81457031 C 33.60776910 28.35232788 28.03912855 H 34.03204806 27.62189985 27.34747863 C 34.76202692 29.07059991 21.68913257 C 36.16853859 29.68202248 21.72892530 H 36.35700915 30.18975939 22.68326292 H 36.31802180 30.40542088 20.91787770 H 36.91536033 28.88883005 21.60936282 C 33.61907061 30.06933754 21.86239687 C 34.70592805 26.56941445 22.02444657 H 34.15325216 26.66290791 21.07637615 C 33.97635954 25.53573254 22.88289358 H 34.46017923 25.39888466 23.85608383 H 33.96539595 24.57463793 22.35334816 H 32.93878263 25.84955119 23.06032856 C 36.12850578 26.16235938 21.66975002 C 37.09389824 25.93667993 22.66376045 H 36.82102380 26.03967087 23.71574612 C 38.40003812 25.60199538 22.31021260 H 39.14101060 25.43190040 23.09171195 C 34.41218487 31.24087605 25.06411685 C 35.51176406 32.28228352 24.85574170 H 35.90530093 32.68451916 25.79934511 H 35.13595942 33.12296032 24.25783853 H 36.34876717 31.82688051 24.31277815 C 33.15641110 31.74598036 25.76676259 C 33.05300518 33.02578939 26.31724755 H 33.88544944 33.72451903 26.24038114 C 31.88920061 33.42718211 26.98047341 H 31.83003893 34.42831977 27.40825637 C 30.81320522 32.55077186 27.10000665 C 32.06172997 30.87687640 25.88612222 H 33.95565203 31.59303898 29.00923653 C 33.77067409 31.42615645 21.54445539 H 34.72855414 31.80165378 21.18823653 NAME = C23H40N4O6:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C23H40N4O6/c1-13(2)12-17(21(30)26(7)8)25-20(29)15(5)33-23(32)18-10-9-11-27(18)22(31)19(14(3)4)24-16(6)28/h13-15,17-19H,9-12H2,1-8H3,(H,24,28)(H,25,29)/t15-,17-,18+,19-/m1/s1 # SMILES : CC(C[C@H](C(=O)N(C)C)NC(=O)[C@H](OC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)C)C)C # Smarts: Unknown # Reference code: TIMDUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.64787522 23.60999926 15.90595268 O 13.65895300 22.84705591 14.93378020 N 14.01908186 23.22827206 17.16139921 C 14.53667471 21.89780152 17.44956834 C 13.82454392 21.22520103 18.63939477 C 14.41643533 19.83442470 18.89323032 C 12.31381145 21.15582048 18.40259473 C 16.03427079 22.09008631 17.72056508 O 16.42641497 22.50226841 18.82754959 N 16.91089469 21.90187539 16.70902704 C 16.64479729 21.46856362 15.32362831 H 12.18538778 25.07878812 15.38226681 H 13.85746355 25.55599949 15.05701766 H 14.09137166 23.93621892 17.90151538 H 14.36949721 21.30272232 16.54180697 H 14.01677355 21.84937061 19.52720368 H 15.49045454 19.88217685 19.11651528 H 14.27560777 19.18021296 18.01904428 H 13.92282794 19.35234584 19.74765528 H 11.88490712 22.15208966 18.23929866 H 11.80887183 20.70730839 19.26896382 H 12.07735390 20.54108597 17.52122572 H 15.68411455 21.85673170 14.96528656 H 16.62183550 20.36654954 15.27806737 H 15.18573178 23.47709816 20.79057494 C 15.43808931 24.25783621 21.52103075 C 14.22358944 24.52865776 22.42257294 C 13.69891816 23.20501782 22.99122907 H 16.27054243 23.86759663 22.12904825 H 15.34023752 25.15645008 24.19186862 H 13.43404569 22.50437499 22.18708448 H 12.80438507 23.36251734 23.60965637 H 14.45779086 22.71719734 23.62196585 C 15.96672313 25.47397317 20.74643823 C 14.83451569 26.05919212 19.87377730 O 14.17714306 25.30712226 19.13583685 N 14.54231122 27.38375664 19.97302335 C 13.38370237 27.89673014 19.25273400 C 15.32017190 28.37862456 20.70598533 H 13.24385596 25.59483029 16.73662200 H 13.69163136 28.45224851 18.35327392 H 12.81961727 28.57582240 19.90664570 H 12.74910641 27.05945634 18.95148156 H 15.32317368 29.31100925 20.12586653 C 14.52876343 25.52657077 23.54665420 H 16.34794903 26.22703620 21.44288164 H 13.42431944 24.95503275 21.79244351 H 14.83476712 26.50912066 23.16242941 H 13.64656598 25.68579511 24.18208399 H 14.87390637 28.59237051 21.69037628 H 16.36259555 28.06311875 20.81384749 C 17.84223046 22.02729626 14.55335097 C 18.98699762 21.96720286 15.57520554 C 18.30753693 22.30855300 16.91770406 C 18.36532391 23.80955685 17.22511251 O 17.84557364 24.67318027 16.55035179 O 19.10099919 24.03713292 18.34276314 C 19.25958088 25.41994438 18.75780285 C 20.60608116 25.52553556 19.45496308 N 17.09661210 25.07296331 19.91438324 H 18.05436944 21.45364246 13.64328062 H 17.64374852 23.06804887 14.26734893 H 19.81061949 22.65265811 15.34344478 H 19.40368614 20.95202412 15.63628524 H 18.74395289 21.76858697 17.76667143 H 21.41724965 25.28835987 18.75616344 H 20.65781568 24.83147933 20.30388491 H 17.04930440 24.14586085 19.47568537 C 18.12142547 25.91651568 19.66871079 O 18.20549110 27.06083411 20.13009095 H 19.22188915 26.05396534 17.86030708 H 20.73978599 26.54660170 19.82786524 NAME = C39H52O4S:GW5000.v0 # Number of atoms: 96 # Common name: Unknown # InChI=1S/C39H52O4S/c1-24(2)30-19-17-26(5)21-33(30)42-38(40)36-32(28-13-9-7-10-14-28)23-35(29-15-11-8-12-16-29)44-37(36)39(41)43-34-22-27(6)18-20-31(34)25(3)4/h7-16,23-27,30-34,36-37H,17-22H2,1-6H3/t26-,27-,30+,31+,32-,33-,34-,36+,37+/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]1SC(=C[C@@H]([C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1)c1ccccc1)C(C)C # Smarts: Unknown # Reference code: TITKOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.59331895 16.85465521 22.83796146 C 15.27349008 17.33523094 22.85849065 C 14.53468056 17.42785332 21.68016180 C 15.09694677 17.03688648 20.46360501 C 16.40434766 16.54770711 20.43398751 C 17.14462211 16.45077421 21.61088724 H 14.83551059 17.65377114 23.80444756 H 13.51547240 17.81310197 21.71227747 H 14.51695867 17.10730687 19.54356747 H 16.84698730 16.22747767 19.49064175 H 18.15547650 16.04354819 21.59067089 S 16.50282827 16.03075629 25.40595029 C 15.33377619 15.10153295 29.49719414 C 14.12787714 14.23201443 29.13421483 C 13.19755211 14.17189603 30.36005522 C 13.92117837 13.66991601 31.61382396 C 13.43968011 14.66837672 27.81360893 C 12.91586207 16.11080403 27.81978419 C 12.33530246 13.68658007 27.40211408 H 15.02453438 16.14394910 29.65883088 H 14.51179931 13.20945181 28.96050345 H 12.34025697 13.52029430 30.14166023 H 12.78075654 15.17328234 30.55873081 H 13.22887564 13.66288429 32.46988761 H 14.23482274 12.62200400 31.46145170 H 14.22076174 14.61039421 27.03975375 H 12.12428794 16.25767841 28.56901164 H 12.48573253 16.35938714 26.83982361 H 13.70882574 16.84394305 28.01835690 H 11.45763119 13.75152781 28.06142841 H 12.69315708 12.64697443 27.42152737 H 11.99019604 13.90014589 26.38121797 C 18.67724156 17.19380237 24.14605817 C 20.14683877 14.68892077 24.90390650 C 21.04884328 13.62488835 24.93374451 H 19.10799795 17.63521227 23.24557240 H 19.13257902 14.52495201 24.53889964 H 20.72593254 12.63590574 24.60796378 O 16.71716154 17.30817378 28.65720548 O 16.25261449 15.09708486 28.35871882 O 19.80503745 16.24335864 28.60965254 O 20.12731703 18.44276250 28.12023798 C 17.70569877 16.08983610 26.79878532 C 18.72091147 17.21897712 26.66397037 C 19.56649832 17.14117279 25.35546938 C 16.85170715 16.26387553 28.05086323 C 15.15830145 14.51369103 31.95137895 C 16.08157534 14.59848352 30.72704578 C 15.90264287 13.98229978 33.17741226 C 19.60457159 17.21497282 27.90728640 C 20.87259443 18.62680002 29.36689625 C 21.94813911 19.68820845 29.12556888 C 22.65051767 19.98509156 30.46394640 C 21.66760600 20.39781088 31.56317714 C 20.57813168 19.34047380 31.78571807 C 19.87971804 19.02948248 30.45499140 C 22.91270840 19.32628208 27.96636937 C 23.78997910 18.09690539 28.24019251 C 19.57241729 19.76206515 32.85830359 C 20.53885417 15.96745742 25.32327644 C 22.35923676 13.82273369 25.37237584 C 22.76512107 15.09614958 25.77356664 C 21.86081199 16.15630568 25.74343783 H 18.21060857 15.11770045 26.85311539 H 18.19083492 18.18044118 26.64841829 H 20.17916323 18.05585580 25.35027896 H 14.81145256 15.53829449 32.18027415 H 16.93268368 15.26489448 30.93078227 H 16.49968860 13.60187295 30.50625218 H 16.27189747 12.96069969 33.00150316 H 15.24786980 13.95234065 34.05967199 H 16.76976921 14.61083244 33.42388424 H 21.32784368 17.65865570 29.62095846 H 23.20343397 19.09118983 30.79646189 H 21.07581239 18.41493711 32.12967107 H 19.32672114 19.91961788 30.11048374 H 19.13908725 18.22727695 30.58414383 H 22.26225541 19.08689846 27.10920881 H 24.37580944 17.83981242 27.34629873 H 24.50713093 18.28174606 29.05235807 H 23.19870493 17.21071252 28.50721975 H 19.04476015 20.68158331 32.56335185 H 18.81450477 18.98391536 33.02449905 H 20.07077938 19.95700592 33.81837877 H 23.06197687 12.98993851 25.39399015 H 23.78762337 15.26693583 26.11126060 H 22.18135249 17.15079162 26.05314449 C 23.77063682 20.52720104 27.54863620 H 21.41901119 20.60860237 28.81621867 H 23.40181908 20.77415084 30.31894300 H 21.18782563 21.35442968 31.29069480 H 22.21113393 20.58134637 32.50290878 H 24.49935950 20.80201750 28.32484107 H 23.15009338 21.41115465 27.34381519 H 24.34000653 20.30037993 26.63662867 NAME = C34H35N3O2:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C34H35N3O2/c1-25-18-20-28(21-19-25)32-33(29-14-8-4-9-15-29)37(30-16-10-5-11-17-30)39-34(32)24-36(23-22-31(34)35-38)26(2)27-12-6-3-7-13-27/h3-21,26,32-33,38H,22-24H2,1-2H3/b35-31+/t26-,32-,33-,34+/m1/s1 # SMILES : O/N=C/1\CCN(C[C@@]21ON([C@@H]([C@H]2c1ccc(cc1)C)c1ccccc1)c1ccccc1)[C@@H](c1ccccc1)C # Smarts: Unknown # Reference code: TITZOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 60.62346958 62.68164967 52.73806601 C 59.34970914 63.88751594 53.99991791 H 58.42893910 63.40519872 53.67162048 H 61.64599932 66.14433189 60.31791595 H 62.33416070 67.44948738 59.31810322 C 62.91188362 68.24051645 55.25981602 C 62.43751590 68.28800859 53.93463075 H 62.04446262 67.39136808 53.45902893 C 62.44397511 69.49280310 53.23573015 H 62.06954469 69.51016794 52.21192374 C 62.92402986 70.66344341 53.82583156 H 62.92855445 71.60078060 53.27106915 C 63.39927731 70.61227731 55.13784971 C 61.71854507 65.13657060 54.84134909 C 59.30737744 64.92198797 54.93612924 H 58.35056464 65.25226696 55.34157855 C 60.48449382 65.54254209 55.35566532 H 60.45880471 66.34981705 56.08563872 N 61.76296298 64.54205687 58.18700912 N 62.84206288 67.04560483 55.98455449 O 60.69782784 64.39845002 59.10629800 H 60.20800857 63.65841382 58.71336489 C 67.97148321 64.04781325 55.30302033 C 67.11253975 63.03758475 55.74742947 H 67.50036703 62.02744575 55.89042498 C 65.76982691 63.30248922 56.02462566 H 65.12567638 62.50145865 56.39164473 C 69.43216325 63.78728756 55.05002900 H 69.72024953 64.06596104 54.02640253 H 69.68435345 62.72969384 55.19538859 H 70.05853304 64.38025644 55.73341202 H 62.71390188 63.79381816 53.47481876 C 63.80903560 66.35731720 60.45897469 H 63.78040086 67.11826714 61.24668433 H 63.88732066 65.36383301 60.95842707 C 62.48564317 66.41861350 59.67133075 C 62.54716277 65.51248728 58.47706200 C 63.76794816 65.73734753 57.59662304 C 64.99335646 65.62126065 58.50687192 H 65.03624126 64.57571768 58.88940505 H 65.89475163 65.78753007 57.91289854 C 63.82280286 64.87590360 56.30120761 H 63.28875457 63.93532799 56.47139976 C 63.02930096 65.75637172 55.28627613 H 63.65773371 65.90505135 54.39134514 C 66.25428532 66.75580906 60.22765550 H 66.58339207 65.78503897 60.66639079 C 66.22890514 67.79069132 61.36059625 H 65.81678385 68.74504926 61.00484596 H 67.25360006 67.97131350 61.70713166 H 65.64210286 67.45122886 62.22334461 H 63.78237544 71.51529101 55.61436362 C 63.39653582 69.41942606 55.85666662 H 63.76970332 69.38531242 56.87654713 C 65.23886572 64.58558482 55.86191797 C 66.09234480 65.59401929 55.38275579 H 65.72106957 66.61132889 55.25572655 C 67.43081935 65.32851071 55.11658526 H 68.07636653 66.14030670 54.77851598 C 61.75465311 64.10816870 53.89110028 C 67.29277391 67.15200520 59.18498629 C 68.51538129 66.47858959 59.10719452 H 68.71484199 65.65242012 59.79231000 C 69.46897708 66.83501744 58.15127768 H 70.41369831 66.29296582 58.09965001 C 69.20660125 67.87257942 57.25685785 H 69.94516831 68.14741148 56.50353641 C 67.98661639 68.55017675 57.32555690 H 67.76695975 69.35333737 56.62159848 C 67.03878816 68.19457266 58.28290161 H 66.07108236 68.69477546 58.31088358 N 64.94251473 66.60736846 59.57780471 O 63.77059705 67.08416269 57.09626069 NAME = C14H23NO3:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C14H23NO3/c1-5-18-12(16)8-15-11-7-9-6-10(13(9,2)3)14(11,4)17/h9-10,17H,5-8H2,1-4H3/b15-11+/t9-,10-,14-/m1/s1 # SMILES : CCOC(=O)C/N=C/1\C[C@H]2C[C@@H]([C@@]1(C)O)C2(C)C # Smarts: Unknown # Reference code: TOBVOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.63853331 21.60289845 22.21903269 H 14.84380315 21.67040722 27.49700230 H 12.48249342 22.65079260 26.12336470 C 15.50674072 22.70059322 22.27848930 C 14.00892340 22.92634580 22.48537737 O 13.19612265 22.89363463 21.58530388 O 13.69968181 23.12424215 23.78662767 C 12.28900444 23.32919098 24.07240348 H 15.72823717 23.10312300 21.28213786 H 11.72795874 22.45359149 23.71681264 H 11.94254299 24.19980750 23.49848081 C 12.14924390 23.53472811 25.56488784 H 11.09591380 23.71898349 25.81451110 H 12.73683496 24.39806817 25.90248025 C 16.51236740 21.25234602 24.60604670 H 16.86506930 20.62657495 23.76810809 H 19.17856367 21.30874609 24.88512291 C 16.94760510 21.84670256 27.04058569 C 17.20354535 20.80753400 25.89610543 C 17.34389625 21.29757832 28.41638993 C 18.67549121 21.28447645 25.85877285 H 16.99232448 19.75075680 26.11699285 H 17.35414251 22.10574859 29.16216200 H 16.61605902 20.54475704 28.75326408 H 18.33501459 20.82836294 28.42444004 H 19.31706449 20.76240406 26.57511909 C 16.78899991 22.71327311 24.27254262 C 17.73712739 23.51204619 25.20131883 O 18.95058596 23.75915224 24.45114586 N 16.35744771 23.34995991 23.25171717 H 16.87212276 25.43555333 24.72050162 H 18.65544578 24.15516139 23.61229227 C 18.14931413 22.64261258 26.39496850 C 17.14528527 24.86261029 25.61513523 C 15.54623711 22.44679431 27.15613107 H 18.79153935 23.22046018 27.07463726 H 17.90312371 25.41923300 26.18106846 H 16.24761982 24.76076939 26.23470214 H 15.52280522 23.25474809 27.90143213 H 15.15185427 22.84998810 26.21680809 NAME = C18H50P4Si3:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C18H50P4Si3/c1-19(2)17(23(9,10)11)21(5,6)25(15,16)22(7,8)18(20(3)4)24(12,13)14/h21-22H,1-16H3 # SMILES : CP([C](P([Si](P([C]([Si](C)(C)C)P(C)C)(C)C)(C)C)(C)C)[Si](C)(C)C)C # Smarts: Unknown # Reference code: TODVOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 13.37809400 28.43561847 25.28202874 P 14.01578894 27.36547315 27.71874710 P 11.47678756 25.54853653 26.06956649 P 9.94422253 27.79977689 25.79886468 Si 9.35719100 25.52501922 23.61693805 C 14.68460138 27.64818971 26.15150206 C 10.22608392 26.26186315 25.06466829 C 13.32095480 27.90541011 23.51005304 H 12.66439373 28.58302245 22.94844643 H 14.31791958 27.93484700 23.04998870 H 12.90817195 26.89725873 23.42576514 C 14.32549636 25.68270119 28.40165665 H 13.83943400 25.57997521 29.38038948 H 13.92230544 24.93088904 27.71693413 C 12.68166733 24.56657240 25.06537435 H 13.29581636 23.94987440 25.73477999 H 12.16703619 23.89941483 24.36077248 H 13.35322253 25.23123817 24.51669153 C 10.77321618 24.17020717 27.09630532 H 11.53329410 23.77209546 27.78359145 H 9.93772060 24.56382513 27.68656162 H 10.40362185 23.35105303 26.46525342 C 8.30542461 27.95078050 26.63773012 H 8.23893021 28.90250213 27.18286235 H 7.48866770 27.89993002 25.90631803 H 8.19604607 27.12205793 27.34623273 C 9.83980652 29.21308583 24.62164378 H 10.76548903 29.27469826 24.04205288 H 8.99857816 29.07340618 23.93065966 C 11.02319157 27.16868310 28.97123502 H 11.22794631 26.10075767 29.11331782 H 11.46707331 27.71330638 29.81965828 H 9.93481796 27.31016342 29.04195631 H 15.81145927 25.68297782 23.72572286 C 9.08176541 23.66346179 23.82486508 H 8.56519063 23.25761009 22.94276028 H 10.02446284 23.11022691 23.93495305 H 8.46183846 23.45235983 24.70691336 C 10.34666908 25.77510396 22.02159585 H 9.82350334 25.35495922 21.14992942 H 10.51834846 26.84445217 21.83389694 H 11.33095038 25.29039157 22.08930594 C 7.64851761 26.29814560 23.34778376 H 7.17126157 25.84416692 22.46710345 H 6.99161796 26.12326923 24.21080468 H 7.69569148 27.38101916 23.16880524 C 13.76296125 30.23461500 25.02794813 H 12.91474675 30.74913059 24.55421648 H 13.95120769 30.69437990 26.00497590 H 14.65302108 30.36753901 24.39871383 H 9.69397198 30.15066746 25.17336409 C 11.59438877 29.76517916 27.79248691 H 11.68568680 30.44373845 26.93587286 H 10.60844404 29.93454622 28.25368667 H 12.34545741 30.06747751 28.53685425 Si 16.39292573 27.28009117 25.56848082 C 14.75419858 28.40304254 29.05677877 H 14.20606666 28.26281963 29.99872566 H 15.80835883 28.14108708 29.21419417 H 14.69344377 29.45571273 28.75858909 H 15.40297722 25.51102712 28.52073935 C 17.05811761 28.62996735 24.41956008 H 18.07616141 28.37654007 24.08934934 H 16.44303145 28.75305706 23.51767894 H 17.10077488 29.59989613 24.93366521 C 16.45623602 25.64490233 24.61517425 H 17.47754470 25.40965949 24.28110530 H 16.10271476 24.81475679 25.24293548 C 17.61803895 27.14207207 27.00708479 H 18.61960832 26.90597664 26.61903428 H 17.68935288 28.08760069 27.56187339 H 17.35056087 26.34857557 27.71819498 NAME = C23H42Si5:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C23H42Si5/c1-24(2,3)28(25(4,5)6,26(7,8)9)27(10,11)23-20-16-15-19-22(23)21-17-13-12-14-18-21/h12-20H,1-11H3 # SMILES : C[Si]([Si]([Si](c1ccccc1c1ccccc1)(C)C)([Si](C)(C)C)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: TOKMOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 12.01246034 28.17251370 40.10533771 Si 11.40035691 29.95994636 38.67569496 Si 10.28679573 26.55215271 40.19751580 Si 13.88659278 27.08856745 39.12781493 H 9.90611709 29.41299122 41.79670074 C 12.68342254 27.52829431 43.46188694 H 13.26118290 26.67551288 43.08067069 H 11.65189380 27.19244432 43.63276548 H 8.91104788 29.60743457 38.75966948 C 11.63809946 29.45805023 36.86433082 H 11.02342048 28.58266599 36.61443140 H 12.68298897 29.21412429 36.63464161 C 8.83707848 27.04628477 41.31156285 H 8.08605220 26.24186297 41.30376159 H 8.34635411 27.96383713 40.95961036 H 9.15018603 27.20432651 42.35201218 C 9.58834389 26.28370407 38.45749180 H 8.81544158 25.50085237 38.47831481 H 10.36505992 25.97509131 37.74694320 H 9.12542322 27.20213523 38.07194220 C 10.96476541 24.90759932 40.84602850 H 10.15523642 24.16556915 40.91340843 H 11.40159258 25.02495535 41.84673503 H 11.74039757 24.50025272 40.18454954 C 13.36471917 26.00581314 37.66419678 H 14.25725833 25.55818723 37.20158631 H 12.84052436 26.58659843 36.89460093 H 12.70548197 25.18678099 37.98017765 H 14.06718729 25.21122005 40.78790189 C 11.54450002 30.34361032 42.83925332 C 9.62811942 32.33271455 43.48731699 H 8.90119156 33.10647054 43.73488504 C 9.25210494 31.21960078 42.73754401 H 8.22455256 31.10648867 42.39047392 C 10.20701656 30.25713263 42.41546494 C 9.58638392 30.46685832 38.86662649 H 9.32694836 31.19723234 38.08550675 H 9.39846938 30.93276693 39.84096240 Si 12.72630672 28.96876609 42.23291520 C 14.50691459 29.58216886 42.05512489 H 15.12195927 28.80298531 41.58788754 H 13.11181961 27.82627992 44.42883614 C 15.14537336 28.34938899 38.48369753 H 16.01434213 27.82417535 38.05952562 H 15.50601606 29.01359804 39.27879109 H 14.71423747 28.97688287 37.69273935 C 14.75460347 25.96520251 40.38281558 H 15.58808206 25.43693150 39.89592923 H 15.16614286 26.53289836 41.22740923 C 11.89899102 31.45641314 43.64096931 C 10.94376618 32.44364671 43.93171533 H 11.24279303 33.29764890 44.54093237 C 13.25414973 31.61874313 44.23409210 C 13.68477276 30.76729238 45.26220138 H 13.01247452 29.98794355 45.62124817 C 14.95232407 30.91446584 45.82540555 H 15.27131107 30.24412542 46.62375479 C 15.80923623 31.91818201 45.36956801 H 16.80238976 32.03002664 45.80415280 C 15.38406844 32.78209535 44.35854085 H 16.04673721 33.56947610 43.99891734 C 14.11380772 32.63773279 43.80061222 H 13.78688103 33.30467564 43.00221470 H 14.95486808 29.82490245 43.02576778 H 14.55537413 30.47776754 41.42268413 C 12.49359452 31.45351075 39.06530797 H 12.25555295 32.29554686 38.39872584 H 13.55736272 31.20991021 38.94108674 H 12.33751072 31.78345938 40.10178707 NAME = C14H24N2O4S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C14H24N2O4S/c1-8-9(12(17)19-5)10(13(18)20-6)14(2,16(3)4)15-11(8)21-7/h8-10H,1-7H3/t8-,9+,10+,14+/m0/s1 # SMILES : COC(=O)[C@@H]1[C@H](C)C(=N[C@]([C@H]1C(=O)OC)(C)N(C)C)SC # Smarts: Unknown # Reference code: TOSKER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.79683712 34.34590100 37.23986278 H 27.22387964 33.34523956 37.11177805 H 26.11517647 34.57492228 36.41291148 H 27.60579718 35.08253375 37.28084445 C 27.02722301 34.06453733 39.97954604 C 26.44567146 33.99558781 41.38280523 C 25.64830510 32.69393565 41.58950826 C 25.80539036 34.87218875 45.55352884 H 25.74921429 34.84042096 41.49637479 H 24.86114478 32.60645374 40.83168892 H 25.17251260 32.67798591 42.57826422 H 26.28971082 31.80722904 41.50824746 H 25.15314891 33.99191221 45.61328857 H 25.23354803 35.78804372 45.72517373 C 30.86275140 32.65700072 38.90669175 H 30.25483950 32.94201825 38.02529881 H 31.40325753 31.73346280 38.66328633 H 31.61109924 33.43655825 39.08098539 H 29.91642172 30.39778209 39.60350504 H 28.46409158 31.33253378 39.15256435 O 26.35764060 35.00690856 44.22799679 O 27.32066757 32.96825997 44.47799025 O 30.49893524 32.19518947 43.26055735 O 30.15204819 34.38813556 43.71719337 N 28.24146320 33.89766388 39.64051710 N 30.06752538 32.41341082 40.10974343 C 27.60432582 34.19788322 42.39109703 C 28.77877507 33.27674759 42.04492252 C 29.31590636 33.58854346 40.59927393 C 30.22482988 34.82932387 40.62190993 C 29.25521726 31.21395333 39.91996124 C 27.11284084 33.96056689 43.81002394 C 29.86893839 33.37955860 43.09670267 C 31.55881314 32.19861732 44.23553473 H 27.92056379 35.24898488 42.33748712 H 28.42435789 32.24226218 42.06932555 H 30.37699372 35.20376915 39.60481902 H 31.19526212 34.59961066 41.07864185 H 29.75819227 35.63028049 41.20594457 H 28.78421196 30.89406902 40.85603933 H 26.60843730 34.77329066 46.29389805 H 31.16908218 32.46942799 45.22460874 H 32.34326082 32.91167845 43.95234606 H 31.95151158 31.17822065 44.24167587 NAME = C26H42O5Si:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C26H42O5Si/c1-15-10-12-17-22(28)21-16(23(29)30)11-13-19(31-32(8,9)24(2,3)4)26(21,7)14-18(27)20(15)25(17,5)6/h10-11,17-21,27H,12-14H2,1-9H3,(H,29,30)/t17-,18+,19-,20+,21+,26+/m0/s1 # SMILES : O[C@@H]1C[C@]2(C)[C@H](CC=C([C@@H]2C(=O)[C@H]2C([C@@H]1C(=CC2)C)(C)C)C(=O)O)O[Si](C(C)(C)C)(C)C # Smarts: Unknown # Reference code: TOTLET01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.71282968 42.51748389 37.18420862 H 32.25419877 42.17607927 39.14309726 H 32.07239730 40.09598043 37.71569523 H 30.96839991 41.89615922 37.22495546 H 32.32636361 38.06969977 38.96249612 H 31.71945041 39.71883339 40.32682018 H 32.44444930 40.05729159 35.20594233 H 33.56525993 45.77731590 34.84913178 H 33.00634684 47.45440628 34.97626258 H 32.37091741 44.01946163 40.05620639 H 34.08892613 40.35005942 34.58561602 C 35.11399224 40.10430669 39.37643191 C 35.68412979 41.52052847 39.64855834 C 33.04937296 40.57027857 37.93992761 C 33.58044435 39.83558961 39.21121908 C 33.94530383 40.32530035 36.73627515 C 35.19697847 39.85438868 36.87101367 C 35.86577282 39.51666898 38.16894249 O 36.84718458 41.75273693 39.35704362 C 35.82141864 42.38395582 42.65355508 O 35.36650377 41.25252450 42.73820904 C 33.39813967 38.31102229 38.97671577 C 32.73840371 40.10441934 40.47674172 C 33.37655741 40.61994796 35.37538466 H 35.42892426 39.56783722 40.29164377 H 33.98863872 42.19724099 40.79462098 H 34.70869208 42.55870811 37.48380835 H 35.78272704 39.67770761 35.96430687 H 35.95957709 38.42260395 38.26859428 H 36.89312074 39.90197224 38.17119914 H 33.82545012 37.96930281 38.02882557 H 33.85488096 37.73488079 39.79395425 H 33.17335262 39.57326727 41.33392816 H 32.63483114 41.15000979 40.77562642 H 33.11356709 41.68143418 35.26550271 C 35.67721711 47.49871598 34.28015470 H 35.20090665 43.89862743 35.17507310 H 36.78761452 44.43747451 34.57934620 H 35.09762193 48.29080682 33.77721578 H 36.71357025 47.85829035 34.36060174 H 35.67535281 46.62396776 33.61406436 C 34.87562946 42.63945007 40.33713391 C 35.69727985 43.23555572 41.45238953 C 36.31974601 44.42433351 41.35183266 C 36.24143862 45.28340571 40.13760699 C 35.63356105 44.58181404 38.92067281 C 34.40230639 43.71183218 39.29981372 C 33.87720998 43.05460210 38.00505468 O 36.50267011 42.96054517 43.68635206 O 35.26454265 45.56030884 37.95192857 Si 36.09157387 45.82696471 36.51971839 C 37.84693677 46.39043058 36.90314672 C 36.19094184 44.25703105 35.48464623 C 35.06265078 47.18137419 35.65644601 C 33.61655979 46.68129465 35.47277381 C 35.05354124 48.45561831 36.52218244 C 33.30223759 44.58591119 39.92649540 H 36.90233843 44.78988458 42.19856916 H 35.64651547 46.18663835 40.36412307 H 37.24426191 45.66212395 39.88478183 H 36.39272380 43.89755788 38.50688889 H 33.54017907 43.86153619 37.34384352 H 38.40244484 45.58976863 37.41269300 H 38.39793298 46.63465722 35.98425753 H 37.85595679 47.27566834 37.55259556 H 36.68083692 43.44599341 36.04159068 H 33.14095823 46.44945104 36.43525791 H 34.42766029 49.23233849 36.05141480 H 34.64640312 48.26270951 37.52428434 H 36.06078293 48.87962602 36.64321701 H 33.08747371 45.43795399 39.26925101 H 33.58886817 44.97165898 40.91299825 H 36.52133601 42.28322758 44.38840000 NAME = C8H5BrCl3N3:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H5BrCl3N3/c1-4-6(9)7-13-3-2-5(8(10,11)12)15(7)14-4/h2-3H,1H3 # SMILES : Cc1nn2c(c1Br)nccc2C(Cl)(Cl)Cl # Smarts: Unknown # Reference code: CACSUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 154, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.40386399 26.07962866 21.51030846 H 25.48701899 26.07695480 22.10869053 H 26.40609836 25.19789100 20.85456275 H 26.40362696 26.96441821 20.85867907 Cl 26.90949281 24.59731089 26.45247598 Cl 28.59394835 26.06778681 28.28931322 N 28.66558611 26.07654997 24.26080578 N 27.42459742 26.07590438 23.74855800 C 29.01556750 26.07417803 25.58740700 C 27.91632907 26.07034709 26.63070217 C 27.59140916 26.07923372 22.40531059 Cl 26.90520452 27.54119944 26.45878467 Br 29.68726691 26.08714499 20.33667189 N 30.97814024 26.08158394 23.53300209 C 29.67010299 26.08030898 23.25508472 C 31.30667450 26.07920583 24.81351345 H 32.37308381 26.08006285 25.04650993 C 30.36359378 26.07552349 25.86925284 H 30.69406345 26.07372615 26.90214333 NAME = C26H40O4Si:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C26H40O4Si/c1-15-10-12-17-22-21-16(23(28)29-22)11-13-19(30-31(8,9)24(2,3)4)26(21,7)14-18(27)20(15)25(17,5)6/h10,16-17,19-20H,11-14H2,1-9H3/t16-,17-,19-,20+,26+/m0/s1 # SMILES : O=C1OC2=C3[C@@H]1CC[C@@H]([C@@]3(C)CC(=O)[C@@H]1C([C@H]2CC=C1C)(C)C)O[Si](C(C)(C)C)(C)C # Smarts: Unknown # Reference code: TOTLUJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.05902062 42.23795689 37.54686063 C 27.88200817 42.34004874 36.89449814 C 26.95392381 43.17384235 37.74563545 C 27.36855398 41.90707758 35.54036985 C 28.42717688 41.26950689 34.61289478 C 28.97659490 39.91153611 35.00094892 C 30.41945813 39.83357128 35.53036573 C 30.52213229 40.11698088 37.06145358 O 28.32408644 38.88985799 34.85198293 C 31.34555441 40.70437855 34.71225152 C 31.73436833 41.90868635 35.15426903 C 31.36256400 42.50667343 36.47514332 O 29.01868576 42.90634936 38.80190588 O 26.36352432 42.92815518 33.55114036 C 25.73650955 42.69574555 30.81159505 C 26.10853400 41.20143919 30.87341042 C 26.15954697 40.96000414 35.69261190 C 29.46369048 39.33072166 37.84923262 C 31.74389373 40.17054623 33.36714009 H 30.84105369 41.72708255 38.39443433 H 26.06304486 42.60795734 38.06588009 H 29.24927152 41.97997211 34.47052209 H 27.93575753 41.12205195 33.64260369 H 30.69296976 38.77676593 35.38503450 H 28.94275712 42.47772436 31.65919841 H 25.51833915 40.63183427 30.13645779 H 27.16920699 41.02731955 30.64132229 H 25.90555473 40.77025259 31.86303468 H 23.63314696 42.27787070 30.40631564 H 23.98967902 42.50200085 32.13232011 H 26.46448127 40.00590974 36.13504917 H 25.37448946 41.39207974 36.32397614 H 25.72509676 40.74971284 34.70827365 H 29.54824905 38.25584739 37.64104561 H 29.60769246 39.48032835 38.92863561 H 28.43977856 39.63518459 37.60706360 H 30.86002943 39.96632343 32.74086197 C 26.49620617 44.44532454 37.00533106 C 25.93778880 44.07620098 35.63239013 C 26.92763849 43.23844775 34.81603884 C 27.77698197 43.48436065 38.97533663 Si 26.76312972 43.65843012 32.09659154 C 28.61328206 43.51931220 31.76415120 C 26.31720613 45.48593502 32.15390058 C 26.03324134 43.24240032 29.40211484 C 24.23641783 42.85935592 31.12324194 H 27.36303013 45.11499581 36.88783433 H 25.75635864 44.98554608 37.61080500 H 25.70538399 44.98695960 35.06339509 H 24.99215372 43.52193353 35.72785934 H 27.85650215 43.83062942 34.69055823 H 30.88977122 43.48901136 36.31348159 H 28.87255808 44.05260276 30.83882882 H 29.19823749 43.97496252 32.57551821 H 26.91193986 46.00420519 32.91995049 H 26.52733996 45.97526860 31.19268800 H 25.25592493 45.63846099 32.38970690 H 25.43712027 42.69919516 28.65025738 H 25.77873842 44.30810166 29.30727748 H 27.09041231 43.12246819 29.12429589 H 23.91057332 43.90665310 31.04706355 O 27.49707362 44.11904246 39.96037759 C 31.91061914 39.62411907 37.52602000 H 32.38755581 42.51738333 34.52218200 H 32.28963175 42.73361298 37.02758139 H 32.00857992 38.54422747 37.35091338 H 32.73065510 40.12478465 36.99692077 H 32.03601177 39.80192474 38.60330687 H 32.38789489 40.87477681 32.82631273 H 32.27991849 39.21352048 33.46278660 NAME = C19H16:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H # SMILES : c1ccc(cc1)C(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TPHMET11 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.77315239 61.05744157 43.99800750 C 50.29747274 60.87941459 42.54106495 C 50.54954354 58.89685133 41.15423667 H 50.12499953 57.98415408 40.73545913 C 49.77456870 59.70343640 41.98544015 H 48.74262652 59.42283091 42.20437223 C 50.47281096 63.92957307 44.23469712 H 50.09422744 64.43840669 43.34842492 C 48.43202039 62.60100914 42.59123641 C 48.72259823 63.01963540 41.28804699 H 49.65239080 62.70256071 40.81618313 C 47.82984712 63.83140075 40.58447798 H 48.07391593 64.14738639 39.56995121 C 46.62965512 64.23157233 41.17143110 H 45.93082556 64.86066045 40.62022685 C 46.32679237 63.81368316 42.46958417 H 45.38906759 64.11548022 42.93673545 C 47.22161851 63.00719321 43.17016977 H 46.98399824 62.69027364 44.18736017 C 50.18496558 62.57397179 44.42820262 C 50.66790989 61.94588676 45.58471445 H 50.45322374 60.88791216 45.74648400 C 51.62091206 61.22602718 42.24690344 H 52.04927484 62.12925095 42.68099841 C 52.39912057 60.42216147 41.41074304 H 53.42828377 60.70878058 41.19313418 C 51.86753194 59.25561366 40.86139815 H 52.47678982 58.62572579 40.21334071 C 51.42216373 62.65011734 46.52121985 H 51.78508859 62.14393089 47.41603454 C 51.70947764 64.00162855 46.31513381 H 52.29732392 64.55550536 47.04698066 C 51.23202877 64.63744630 45.16934229 H 51.44588991 65.69320776 45.00108967 NAME = C44H30N4:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- # SMILES : c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[nH]2)/c1ccccc1 # Smarts: Unknown # Reference code: TPHPOR04 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.32443574 7.56672930 21.62353429 C 6.24467910 6.93829473 22.24664950 C 5.62286335 7.55218865 23.33530923 H 7.81764607 7.09275508 20.77474687 H 5.88892257 5.97369464 21.88489160 H 4.77656084 7.07026378 23.82510088 H 7.54867631 17.44335583 17.88474576 H 5.07938358 17.76529576 17.82488797 N 8.77052768 15.77878262 24.07021560 N 7.74830190 13.17566372 23.19718968 C 9.29587025 16.86969174 24.72230009 C 8.93044976 18.02372762 23.95502351 C 8.19880341 17.60114696 22.87400364 C 8.09070483 16.17367684 22.94186134 C 7.39471417 15.34049374 22.05170364 C 6.75353646 16.01078786 20.88085147 C 7.52980315 16.47052423 19.80740603 C 6.93127734 17.09693403 18.71370238 C 5.54726743 17.27568062 18.67885232 C 4.76550404 16.82363919 19.74353811 C 5.36409732 16.19563893 20.83601963 C 7.24627511 13.94394206 22.18209027 C 6.52503416 13.12815531 21.21394247 C 6.59159534 11.85046175 21.66825342 C 7.36340419 11.89576958 22.90331679 C 7.64866385 10.74952014 23.67424912 C 7.16100965 9.42770710 23.17817867 C 7.77881366 8.80215490 22.08556571 C 6.07880258 8.78688449 23.79831786 H 9.18784008 19.04258618 24.21956451 H 7.75289396 18.21368985 22.09923350 H 8.61007074 16.32669320 19.83429557 H 4.75543137 15.84272416 21.66856948 H 6.04010571 13.49024989 20.31369183 H 6.16206666 10.96114044 21.21957282 H 8.62233147 9.29381190 21.60088181 H 5.59182587 9.26928595 24.64598989 H 8.84457912 14.81492977 24.39674336 N 8.89584716 11.82596419 25.53043386 N 9.91807465 14.42908265 26.40345829 C 8.37050465 10.73505509 24.87834925 C 8.73592540 9.58101920 25.64562589 C 9.46757168 10.00359985 26.72664581 C 9.57566998 11.43106989 26.65878811 C 10.27166017 12.26425327 27.54894587 C 10.91283838 11.59395976 28.71979781 C 10.13657165 11.13422305 29.79324298 C 10.73509752 10.50781330 30.88694656 C 12.11910744 10.32906677 30.92179645 C 12.90087094 10.78110907 29.85711109 C 12.30227759 11.40910935 28.76462965 C 10.42009851 13.66080490 27.41855958 C 11.14134045 14.47659139 28.38670673 C 11.07477947 15.75428490 27.93239564 C 10.30296962 15.70897713 26.69733299 C 10.01771071 16.85522641 25.92640039 C 10.50536543 18.17703892 26.42247107 C 9.88756124 18.80259100 27.51508391 C 11.58757264 18.81786122 25.80233195 H 8.47853515 8.56216059 25.38108501 H 9.91348113 9.39105711 27.50141605 H 9.05630407 11.27805407 29.76635315 H 12.91094333 11.76202455 27.93207982 H 11.62626857 14.11449675 29.28695750 H 11.50430809 16.64360627 28.38107615 H 9.04404350 18.31093376 27.99976765 H 12.07454933 18.33545938 24.95466009 H 8.82179613 12.78981753 25.20390746 H 10.11769856 10.16139112 31.71590301 H 12.58699131 9.83945132 31.77576058 C 10.34193905 20.03801660 27.97711530 C 11.42169547 20.66645128 27.35399975 C 12.04351166 20.05255718 26.26534039 H 9.84872856 20.51199087 28.82590260 H 11.77745174 21.63105159 27.71575725 H 12.88981411 20.53448215 25.77554880 H 13.98201369 10.64273659 29.87505177 NAME = C30H44O8:GW5000.v0 # Number of atoms: 82 # Common name: Unknown # InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30-/m0/s1 # SMILES : CC[C@@H]([C@H]([C@H](C1=CC(=O)C2=C(C1=O)O[C@@]1([C@H]([C@@H]2O)[C@@]2(C)CC[C@@H](O[C@@H]2CC1)C(O)(C)C)C)C)OC(=O)C)C # Smarts: Unknown # Reference code: TUGZAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.01631788 62.49964642 50.15758690 C 36.18909792 62.57575487 51.44121115 C 38.10871956 62.25039655 52.79311432 C 38.74660702 62.67450996 54.10192236 C 39.83800454 61.67131861 54.46780350 C 40.88030751 61.42270202 53.37200236 C 40.26334092 61.26290661 51.95675572 C 39.10978500 62.25880353 51.60962708 C 41.35975959 61.22011374 50.87742842 C 42.53248188 62.09687369 51.22858609 C 42.61545272 62.75882392 52.41528085 O 41.75881809 62.61559151 53.42673788 C 43.59368555 62.26737425 50.24168051 C 41.75116031 60.22219782 53.76029690 O 41.75050207 59.85512076 50.65076850 O 43.59097561 61.62095101 49.18014775 C 49.28829736 62.73788902 49.68674552 C 48.18046645 62.07683647 53.79479311 H 38.93067344 61.75264138 49.47833840 H 38.08235590 60.65994771 50.56951244 H 36.41887491 62.01788498 49.37278586 H 35.86036244 61.54348828 51.70159755 H 37.75178280 61.20195861 52.90807868 H 37.97959537 62.70017675 54.88833619 H 39.37330326 60.69987579 54.69750331 H 40.37473046 61.98419498 55.37428869 H 39.81247428 60.25741686 51.95042332 H 40.94152192 61.61750994 49.93615242 H 42.57031136 60.05825483 53.05241814 H 41.14469079 59.30846050 53.76934582 H 42.16589022 60.37989879 54.76434682 H 42.39578783 59.89974210 49.92010766 H 33.90434276 62.31605544 52.92683963 H 33.69081246 62.10094443 50.57541327 H 50.09278077 63.20097668 49.10912785 H 48.41846959 62.53872861 49.05078316 H 49.64366611 61.77166823 50.07215495 H 46.10076509 62.36867887 53.34739269 H 48.04838358 61.41210754 54.65770620 H 48.33688722 61.44378381 52.91351081 H 46.53358889 61.93659135 56.23505134 H 44.96510604 62.46741842 55.58996608 O 36.97410132 63.07202995 52.53319373 C 43.68599532 63.77671917 52.68327340 C 44.79087660 63.90222920 51.68294592 C 44.70511303 63.19586198 50.53557883 C 39.59872136 63.69374383 51.32587055 O 43.63332169 64.47911155 53.68584978 C 34.90524798 63.44407637 51.35303580 C 34.13479844 63.36299045 52.67361099 C 35.21088061 64.89547066 50.98886039 O 34.09262230 62.93158166 50.27365635 C 45.94135023 64.81249602 52.04404508 C 46.28131356 65.81852730 50.93582008 C 47.19273413 64.01183271 52.48974075 O 47.69208958 63.29235136 51.32494414 C 48.92722659 63.62280600 50.85173889 O 49.63566487 64.48869131 51.32064535 C 46.96453352 62.99837207 53.62665584 C 46.62861340 63.71750058 54.95055873 H 37.24079222 63.51408801 49.80061125 H 39.15352826 63.69183326 54.02037436 H 45.47394404 63.25157215 49.76523419 H 38.74489537 64.37305193 51.22518934 H 40.16983633 63.73862721 50.38893148 H 40.23381010 64.09005387 52.12482641 H 33.19105239 63.91716511 52.59116588 H 34.72276164 63.78019389 53.49958437 H 34.29441317 65.49575970 51.04666632 H 35.59552623 64.96852787 49.96461077 H 35.95398397 65.31482824 51.67759179 H 45.61677097 65.38121092 52.92629209 H 47.10256479 66.47334908 51.25441632 H 45.41007300 66.44405399 50.70501319 H 46.59357807 65.32308554 50.00747919 H 47.97067875 64.73236335 52.78434868 H 49.09636530 62.66315716 53.96065945 H 45.97471855 64.57875768 54.76061039 H 47.56165624 64.12384356 55.37482338 C 45.93302119 62.81909319 55.97493946 H 45.73542001 63.36674178 56.90574971 NAME = C8H9N3O3S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H9N3O3S/c9-8(15)11-10-3-4-1-2-5(12)7(14)6(4)13/h1-3,12-14H,(H3,9,11,15)/b10-3+ # SMILES : NC(=S)N/N=C/c1ccc(c(c1O)O)O # Smarts: Unknown # Reference code: TUNREA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.77392114 35.26316956 19.31893117 H 27.54145316 34.49559074 18.72909636 H 28.31253256 37.46836507 22.19165452 N 26.86537939 32.90083970 18.53820813 N 26.59916856 31.92447700 17.63607819 H 26.25396327 31.01046251 17.93479025 N 27.21339175 33.27968158 15.86940711 H 27.27660242 33.43511828 14.87361549 H 27.30277086 34.05854379 16.51035489 C 27.44954629 34.87642438 20.56936888 C 27.68528060 35.77448701 21.62105115 C 27.36182110 35.39768000 22.93096257 C 26.57860987 33.25684569 22.17702065 H 26.14937296 32.27689740 22.38496233 C 26.88711693 33.59912624 20.84468971 C 26.62991348 32.64795241 19.79524972 H 26.21871419 31.67124405 20.09347156 C 26.76139146 32.07411186 16.28161108 O 27.63183283 36.35134122 23.88397530 H 27.38184300 36.01432856 24.75791689 C 26.81046102 34.14375423 23.21607201 H 26.56885126 33.87449631 24.24508105 O 28.22465079 36.99530966 21.34523426 NAME = C22H26ClN3O4S:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C22H26ClN3O4S/c1-5-6-15-25(17(3)27)31(30,21-13-7-16(2)8-14-21)24-22(29)26(18(4)28)20-11-9-19(23)10-12-20/h7-14H,5-6,15H2,1-4H3 # SMILES : CCCCN([S@@](c1ccc(cc1)C)([N]C(=O)N(c1ccc(cc1)Cl)C(=O)C)[O])C(=O)C # Smarts: Unknown # Reference code: RIPZUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.31886314 49.70927805 48.21638845 H 48.48036578 51.13804322 49.28191396 H 48.52748101 51.33482682 47.51804978 C 53.63365608 48.67912636 49.02830337 C 53.98468753 47.64341785 49.88533689 C 53.96429163 47.81090368 51.27917079 C 53.58880086 49.05899995 51.79591944 C 54.33827160 46.67423644 52.18994880 C 55.48784560 47.76198148 45.31394728 C 54.61333626 46.72395348 45.63811203 C 53.23365468 46.92565087 45.66929489 C 52.72662184 48.19233338 45.38735259 Cl 55.25763547 45.15057636 46.02812960 H 53.63303113 48.54799349 47.95095544 H 54.27574394 46.68220868 49.45885985 H 53.57287409 49.21130329 52.87562165 H 54.28358778 46.96569669 53.24535768 H 53.67074889 45.81371548 52.03990228 H 55.36041086 46.32510505 51.98590395 H 56.56100885 47.58368582 45.28989709 H 52.56573448 46.10529680 45.92388370 H 51.65502484 48.37523276 45.44023696 C 53.26977442 49.91038191 49.57436776 C 53.24543301 50.11432075 50.95441761 S 52.85582670 51.27883621 48.53359238 O 53.40281884 52.49952923 49.10258114 N 51.13643975 51.47553609 48.69241648 C 50.65181694 52.83148915 49.00430354 C 50.40502940 53.06672404 50.49403514 C 49.81894588 54.45298835 50.77198512 C 49.58280294 54.71527110 52.25973221 C 50.31040761 50.41751242 48.31529047 O 50.77188703 49.33696089 47.97065327 N 53.25943672 50.81072121 47.12599356 C 52.68919695 51.34400231 45.98399916 O 51.95763670 52.32478672 45.91401755 N 53.05508832 50.56265310 44.85426752 C 52.87575723 50.94200423 43.49921351 O 53.13169274 50.12973062 42.62432491 C 52.41057553 52.34059848 43.18439999 C 53.59290495 49.24268986 45.08426305 C 54.96911518 49.02369222 45.03372939 H 52.97553734 51.08634276 51.36419984 H 49.74067219 52.99666683 48.41548263 H 51.39257100 53.54202861 48.62160672 H 51.35852622 52.95333397 51.03213347 H 49.73006390 52.28945992 50.88863976 H 48.86978240 54.56527705 50.22210804 H 50.49654489 55.22041306 50.36450783 H 49.16043120 55.71450721 52.42882022 H 48.88450974 53.98252178 52.68934764 H 50.52100449 54.65086972 52.82907618 H 52.53226763 52.48086852 42.10618075 H 51.35812132 52.47048422 43.46306638 H 52.97115403 53.10043148 43.74077701 H 55.63594021 49.84958347 44.79125306 NAME = C21H22O4S2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H22O4S2/c1-24-19(22)17-21(15-9-5-3-6-10-15,16-11-7-4-8-12-16)18(20(23)25-2)27-14-13-26-17/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1 # SMILES : COC(=O)[C@@H]1SCCS[C@H](C1(c1ccccc1)c1ccccc1)C(=O)OC # Smarts: Unknown # Reference code: UCINUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.47887942 16.31342313 31.64841684 C 29.18272762 21.50772533 29.07933146 H 28.34073164 22.19008251 28.96233230 C 29.43004030 20.52931671 28.12004639 H 28.78910831 20.44086255 27.24294632 C 30.51097089 19.66347806 28.29735552 H 30.72082372 18.88895773 27.55919287 H 35.80625524 20.88634309 28.98042047 S 29.81514721 20.40004307 33.64651916 S 32.79182835 22.35267168 33.93632925 O 31.75037088 17.52183746 32.04326345 O 29.69442068 18.39726796 31.65712335 O 33.40099925 23.55454145 30.91163250 O 31.39353481 24.38086525 31.56930229 C 30.60305658 21.04624695 35.16502687 H 31.26005052 20.26402064 35.57062636 H 29.75781397 21.15806228 35.86204404 C 31.34677254 22.37209341 35.04905357 H 30.67421579 23.18397399 34.73956190 H 31.76464656 22.64659694 36.02973351 C 31.90145407 22.21726156 32.32897195 H 30.85578680 22.39898353 32.59753895 C 31.29371341 19.79990758 32.72900706 H 32.03751858 19.60832211 33.50670621 C 30.96443712 18.44381368 32.11629351 C 31.95782832 20.79997655 31.66935455 C 29.31999923 17.17726142 30.99189523 H 28.26056259 17.29340336 30.74920059 C 32.35419893 23.41280099 31.50339241 C 31.73187460 25.61123632 30.89924187 H 30.87915268 26.27591206 31.06275935 H 32.64662337 26.04207780 31.32476496 H 31.88455978 25.43599860 29.82707802 C 31.10038338 20.76955270 30.38983575 C 30.00526103 21.62359656 30.20264419 H 29.76564281 22.39253621 30.93283594 C 31.33205924 19.78350150 29.41486158 H 32.16656364 19.09466934 29.53605491 C 33.42200994 20.39465211 31.38143028 C 34.03356044 20.81902237 30.18990138 H 33.46134533 21.39087140 29.46419761 C 35.36756702 20.53482752 29.91419203 C 36.13791932 19.81498150 30.82749566 C 35.55231840 19.39029801 32.01677630 H 36.13272457 18.82323637 32.74432682 C 34.21367457 19.67797746 32.28891029 H 33.80649451 19.31309386 33.22754882 H 37.18225467 19.58788078 30.61327059 NAME = C21H14O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C21H14O2/c1-2-15-16(14-8-4-3-5-9-14)12-13-18-20(15)17-10-6-7-11-19(17)23-21(18)22/h2-13H,1H2 # SMILES : C=Cc1c(ccc2c1c1ccccc1oc2=O)c1ccccc1 # Smarts: Unknown # Reference code: UGEWAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.44378665 24.71566742 29.61149405 C 19.24626721 25.29341606 27.39374480 C 17.99982671 24.97676869 26.84822562 C 16.97861717 24.52053017 27.68183870 C 17.20181640 24.38360859 29.05283532 C 18.23490910 27.60001134 30.65123301 H 17.82820703 25.08074837 25.77708333 H 16.00327937 24.26827969 27.26559838 H 17.30771050 27.14484049 30.30600685 H 18.44227412 28.61446783 30.31257908 C 19.00015210 22.88651901 32.83354290 C 18.65704812 23.18888029 31.53027091 H 19.06128800 21.85894805 33.18755363 H 18.42761096 22.39260455 30.82299883 O 19.89170288 22.36625137 35.45199643 C 19.78065029 23.50706841 35.06111898 C 18.68189284 24.51623984 31.06872192 C 18.97351993 25.57575581 31.96028490 C 19.23407201 25.27464286 33.33316159 C 19.46565920 25.16735457 28.76359291 C 19.09215157 26.96003775 31.45579213 H 18.57939281 28.00712373 33.41334407 H 20.43814717 25.41926293 29.18599946 H 20.05325188 25.63943874 26.74781496 H 19.99083098 27.49248288 31.78156185 O 20.18545747 24.51956851 35.91358658 C 19.31075010 23.91654228 33.72652138 C 19.41745525 26.27265859 34.39229175 C 19.06702638 27.63837577 34.30986732 C 19.29363040 28.52004808 35.35904047 C 19.87654911 28.06692515 36.54637997 C 20.18017996 26.71933232 36.68829948 C 19.92565516 25.83858520 35.63615548 H 19.00457029 29.56490275 35.25307658 H 20.06740386 28.75608258 37.36836599 H 20.59309849 26.31527769 37.61117656 NAME = C23H23ClO2:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C23H23ClO2/c24-13-12-22(26)10-11-23(15-17-4-2-1-3-5-17)19(16-22)7-6-18-14-20(25)8-9-21(18)23/h1-5,8-9,14,19,25-26H,6-7,10-11,15-16H2/t19-,22+,23+/m1/s1 # SMILES : ClC#C[C@@]1(O)CC[C@@]2([C@@H](C1)CCc1c2ccc(c1)O)Cc1ccccc1 # Smarts: Unknown # Reference code: UGEXUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.10040370 32.36225707 19.93765649 H 16.44441475 31.14435687 21.55574370 H 17.07654865 31.53617869 19.22376778 H 17.82811726 33.11198062 17.72025890 Cl 10.65088611 34.24487160 24.05679309 C 15.89913529 34.20031508 24.33832787 C 15.31546943 31.82687266 23.81847640 C 14.81088620 31.63611231 25.25204466 C 14.33012008 32.94911259 25.90773323 O 14.11802854 32.76319802 27.32445887 C 15.43150986 34.01484875 25.78356178 C 13.08665602 33.40772252 25.27368609 C 12.04804202 33.75864097 24.75219407 H 15.00331924 34.47016716 23.74840657 H 14.47612355 32.13181280 23.17428463 H 15.65594184 30.85361571 23.44137653 H 13.99091689 30.90281191 25.26283741 H 13.30216583 32.24763938 27.43205341 H 15.04670044 34.96502655 26.17918643 C 19.94925000 30.11887103 22.29423124 H 20.69180358 30.21731442 21.50204036 C 19.59255255 28.85442902 22.76659082 C 18.64956127 28.74533704 23.78963203 C 18.06373636 29.89236221 24.32729346 H 20.05393956 27.96032728 22.34729659 H 18.37380449 27.76424258 24.17716638 H 17.34099624 29.79305938 25.13872990 C 17.51069672 33.63553243 19.53576511 O 17.89628344 33.92238369 18.24940529 C 17.53021908 34.67273173 20.46482805 C 17.15440648 34.46224750 21.79658042 C 16.75710952 33.17678640 22.22034504 H 17.83518928 35.66606911 20.13224855 H 19.63543118 32.24413555 22.45090272 C 17.13230651 35.66962879 22.71276238 C 16.88853759 35.35461003 24.18934075 C 16.43374943 32.88831387 23.68723978 C 17.75008560 32.40938752 24.40995840 C 18.39871056 31.16867788 23.85231076 C 19.35834077 31.26077332 22.83296244 H 18.06424903 36.24097596 22.58772941 H 16.32937596 36.33619122 22.35435054 H 16.49360397 36.24734026 24.69648669 H 17.83398557 35.11581161 24.69874464 H 15.60144600 31.23854718 25.90495362 H 16.25677726 33.70828264 26.44374457 H 18.47834008 33.22854291 24.35910466 H 17.53735085 32.25057929 25.47622212 NAME = C15H13N3S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H13N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,19) # SMILES : S=c1[nH]nc(n1c1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: ABEFUJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 8.60828407 27.53209041 26.61238613 N 10.81524798 27.94829063 28.23057567 N 9.57943822 29.67964899 27.99645030 H 8.84860936 30.32494826 27.72587327 C 11.33701723 29.01010129 28.95421054 C 9.64332366 28.37413423 27.59474342 C 11.35613139 26.62700638 28.17487313 C 10.73228535 25.59837694 28.88116346 H 9.81860573 25.80588916 29.43437567 C 11.30452978 24.32920263 28.88182554 C 12.48867348 24.09145171 28.18024710 H 12.93557875 23.09765427 28.18820302 C 13.09648778 25.12260094 27.46318224 C 12.52657726 26.39581191 27.45317818 H 12.98037267 27.21011799 26.88926901 N 10.59166474 30.07933363 28.82605858 H 13.44023940 28.72574155 29.20244635 H 14.01280683 24.93620098 26.90391310 C 11.34812397 27.86204369 31.77754846 H 10.60294534 28.65667358 31.71126287 C 11.20858000 26.85566406 32.73198981 H 10.35962597 26.87207115 33.41553101 C 12.15061185 25.82724675 32.81012999 H 12.03777816 25.03683998 33.55191369 C 13.23491800 25.81647186 31.93256848 H 13.97148009 25.01463926 31.98165521 C 13.37253050 26.82522695 30.97885121 H 14.20620988 26.79778069 30.27607324 C 12.43130219 27.85470298 30.88964346 C 12.55073289 28.92399833 29.81816654 H 12.68330963 29.91941926 30.26439591 NAME = C11H12O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H12O/c12-1-11-8-2-3(8)5-7(10(5)11)6-4(2)9(6)11/h2-10,12H,1H2/t2-,3+,4-,5+,6-,7+,8+,9-,10+,11- # SMILES : OC[C@]12[C@H]3[C@@H]4[C@H]3[C@@H]3[C@H]1[C@@H]3[C@@H]1[C@H]2[C@H]41 # Smarts: Unknown # Reference code: UNEDAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.36840801 43.68302176 37.67094913 C 36.75859988 45.40079558 38.18060902 H 36.23271032 46.20918265 37.67504737 C 36.26852984 44.72442217 39.43959985 H 35.28294151 44.94471005 39.84742016 O 38.66916505 46.62655194 36.23938645 H 39.11662554 47.39459110 35.85498887 C 38.32068656 45.37019748 38.25825681 C 38.72335732 43.98984781 37.64220771 H 39.41430269 43.92442194 36.80317998 C 38.67252364 42.99805214 38.78079763 H 39.26547128 42.08479722 38.75601376 C 37.51425780 43.10180279 37.79469091 H 37.35449807 42.25676138 37.12668124 C 37.41196648 44.62224831 40.41215874 H 37.18928927 44.77815531 41.46680972 C 38.62127550 43.75383361 40.08075668 H 39.18269283 43.34667522 40.92052847 C 38.64066006 45.23391645 39.78294100 H 39.29081258 45.94339974 40.29629293 C 39.00817535 46.56699718 37.63039949 H 38.68563607 47.48741213 38.15120814 H 40.10159224 46.47017381 37.76259995 NAME = C44H42O2P2:GW5000.v0 # Number of atoms: 90 # Common name: Unknown # InChI=1S/C44H42O2P2/c1-45-40-28-26-34(32-42(40)47(36-18-8-3-9-19-36)37-20-10-4-11-21-37)44(30-16-7-17-31-44)35-27-29-41(46-2)43(33-35)48(38-22-12-5-13-23-38)39-24-14-6-15-25-39/h3-6,8-15,18-29,32-33H,7,16-17,30-31H2,1-2H3 # SMILES : COc1ccc(cc1P(c1ccccc1)c1ccccc1)C1(CCCCC1)c1ccc(c(c1)P(c1ccccc1)c1ccccc1)OC # Smarts: Unknown # Reference code: UNIVES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.74628783 60.14176971 45.07126781 H 39.98006518 59.15371605 45.49897422 H 38.83688393 60.06816419 44.46688268 H 40.58213115 60.47073685 44.43329311 C 45.75142510 62.90825729 49.22158449 H 46.06163082 61.97729469 49.68761532 C 40.08672896 62.33839762 47.97783837 C 40.43333866 61.38806032 46.99665185 C 41.70503933 60.80477093 47.01221060 H 41.99298419 60.07801508 46.25504680 C 42.62291805 61.15771032 48.00131307 H 43.61404334 60.70439694 47.97046002 C 42.30521808 62.08260311 49.00229124 C 41.03319018 62.66058900 48.95357726 C 43.35282184 62.48505129 50.05653110 H 40.86545832 62.37727460 51.61600110 C 42.94757231 60.45249067 51.57059526 H 43.42609091 59.55026753 51.97970538 H 42.11363744 60.10496020 50.93862152 C 43.95867487 61.21783685 50.71321809 H 44.80142582 61.52573230 51.35361564 H 44.38506386 60.55027195 49.95164747 C 48.63843576 62.55021462 46.70728408 C 49.93315435 62.28285246 46.23660635 C 50.13657880 61.80368804 44.94300913 C 49.04713353 61.60495091 44.09161242 H 49.20483693 61.24029142 43.07648191 C 47.75639683 61.88183411 44.54548467 H 46.90129440 61.73118031 43.88549538 C 47.55177447 62.34657476 45.84590793 H 46.53946858 62.55015566 46.19590959 H 47.99824713 60.24039907 47.74821331 C 37.31785650 61.83584359 48.51162715 C 35.93840862 62.05394253 48.37485521 C 35.01867942 61.12037405 48.85124024 H 33.95005655 61.30798623 48.74339348 C 35.46649461 59.94242387 49.45375551 H 34.74926720 59.20687256 49.81820106 C 36.83689620 59.70937107 49.58145709 H 37.19332553 58.79109977 50.04953032 C 37.75723788 60.65121187 49.11809952 H 38.82570916 60.46683079 49.23205400 C 41.79871639 62.61968939 52.14629475 H 41.51308930 63.29773138 52.96470370 C 42.40642309 61.32975096 52.70258478 H 43.23188921 61.57732459 53.39227146 H 41.65927850 60.78075843 53.29502385 P 48.49281715 63.16512646 48.43920783 P 38.43685181 63.14906164 47.86304238 O 47.31444121 65.51573723 47.24015815 C 46.98026992 66.72757372 46.57565259 H 46.61138519 67.48899772 47.28136521 H 47.90927879 67.07958274 46.11652748 H 46.22600557 66.56179032 45.78989150 C 46.71743771 63.64509846 48.52936826 C 46.32816367 64.85103953 47.91281040 C 44.99755279 65.27663811 47.99058889 H 44.67809947 66.19686946 47.50536541 C 44.06111947 64.51073435 48.68310600 H 43.02577359 64.85282362 48.70280231 C 44.41737168 63.31627375 49.32056496 H 40.75603076 63.39735434 49.70153682 C 42.76752845 63.35382791 51.20826096 H 42.29030358 64.25886701 50.80638061 H 43.62972893 63.71326883 51.79290848 H 35.58592410 62.96602654 47.88978508 C 38.54922008 64.28024902 49.31685918 C 38.20918591 63.92515393 50.62996770 H 37.80954004 62.93241635 50.83600118 C 38.39500098 64.82771293 51.67824905 C 38.92766296 66.09430569 51.43104214 H 39.07800396 66.79500950 52.25236004 C 39.25937411 66.46250480 50.12527435 H 39.66721192 67.45321126 49.92286723 C 39.06031452 65.56533229 49.07588610 H 39.31358791 65.85578348 48.05462690 H 38.13075410 64.53558816 52.69504426 H 50.78770456 62.45332788 46.89397839 H 51.14848375 61.59455310 44.59495649 C 48.44669705 61.58058005 49.38352580 C 48.17515349 60.32550280 48.82021076 C 48.12101015 59.18542196 49.62377420 H 47.90970742 58.21576812 49.17165716 C 48.32878398 59.28362457 51.00096788 H 48.28147498 58.39248011 51.62696686 C 48.60661104 60.52769607 51.57137500 C 48.67647172 61.66424420 50.76585875 H 48.90351560 62.63458174 51.21101078 H 48.77809949 60.61193153 52.64480052 NAME = C21H15NO3S:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C21H15NO3S/c23-21(16-9-3-1-4-10-16)20-15-17-11-7-8-14-19(17)22(20)26(24,25)18-12-5-2-6-13-18/h1-15H # SMILES : O=C(c1cc2c(n1S(=O)(=O)c1ccccc1)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: UNUNEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.16572119 39.10331167 32.29643958 H 54.98062186 39.81955169 32.25912268 C 52.87657058 39.47113766 31.92342437 H 52.69440668 40.50072057 31.61638733 C 51.80831188 38.55426754 31.92843374 H 50.81534590 38.88644913 31.62739639 C 52.01271228 37.23681480 32.30911632 H 51.19312582 36.51831042 32.31356374 C 53.30361505 36.83623009 32.69314374 C 53.83946029 35.58637317 33.12032498 H 53.29314666 34.66046632 33.26623422 H 55.80517911 29.56809651 32.97397955 C 55.17413787 35.76352319 33.40955748 C 56.01585826 34.80865853 34.17103532 C 55.91023993 33.36343766 33.81346803 C 55.60152874 32.93517181 32.51339790 H 55.41146512 33.67161123 31.73369161 C 55.57125407 31.57382292 32.21296560 H 55.34649725 31.24735697 31.19777432 C 55.83533453 30.63218611 33.20886166 C 56.14638732 31.05310143 34.50618632 C 56.19392447 32.41057692 34.80444996 C 57.46405293 38.32760741 34.68058590 H 58.86415397 36.75579466 35.12657616 H 56.10256908 39.99674185 34.45998421 N 55.51747815 37.10645643 33.15112674 O 57.06779382 38.82929275 32.14072028 O 57.97901525 36.57067062 32.77160593 O 56.71773314 35.18797641 35.10609055 S 57.13776763 37.70755106 33.04771179 H 56.35426036 30.31719633 35.28285104 H 56.44937097 32.76099873 35.80393120 C 58.38916330 37.66478397 35.48622597 C 58.66857533 38.18224129 36.75037093 H 59.39056726 37.67583982 37.38987778 C 58.02002203 39.33421502 37.19785223 H 58.23820614 39.72976435 38.18966375 C 57.09222871 39.98455501 36.37976735 H 56.58853916 40.88519429 36.72907349 C 56.81303254 39.48792011 35.10891380 NAME = C19H25NO4(2):GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C19H25NO4/c1-22-16-10-13-9-15(19(21)24-3)20-18(12-7-5-4-6-8-12)14(13)11-17(16)23-2/h10-12,15H,4-9H2,1-3H3/t15-/m1/s1 # SMILES : COC(=O)[C@H]1Cc2cc(OC)c(cc2C(=N1)C1CCCCC1)OC # Smarts: Unknown # Reference code: UNUVIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.92482323 47.54306698 29.91072630 C 43.23568254 47.78899757 28.02977103 H 42.49215994 47.26241769 28.62238371 C 44.15367198 46.41100183 30.56354997 H 43.07522005 46.61323830 30.42773844 C 44.41038136 46.28246041 32.06955634 H 44.16273561 47.22958428 32.56985160 H 45.48753347 46.13076906 32.23475009 C 43.61251295 45.12273457 32.67567867 H 42.53210091 45.34052155 32.60445482 H 43.83664867 45.03611978 33.74938703 C 43.90590631 43.79649830 31.96486255 H 43.28738132 42.98941988 32.38554483 H 44.95607155 43.51224677 32.14871119 C 43.67483854 43.91091468 30.45418895 H 43.94949956 42.97152012 29.95111631 H 42.59813309 44.06171176 30.26085265 C 44.46299272 45.07561630 29.84605744 H 45.54514706 44.88348554 29.93734416 H 44.25151496 45.16189916 28.77038202 H 41.00198798 46.33698906 27.13876548 O 41.68062083 48.06347039 26.16366390 O 43.45435379 49.32475082 24.75063255 C 44.51790009 48.01571843 28.56801099 C 42.89684074 48.23384961 26.75800222 C 43.86548130 48.92477266 25.98282989 C 45.13469532 49.14870991 26.51758862 C 45.46719900 48.70630776 27.80094440 C 46.70355946 49.09303770 29.89782435 H 46.20119604 50.05156932 30.12471994 C 40.68536192 47.36606841 26.90259942 H 39.80377493 47.33374132 26.25495949 H 40.43116582 47.89124644 27.83768390 C 44.39130252 50.01910560 23.93287887 H 43.86229247 50.23927529 23.00067545 H 44.71470756 50.96247295 24.40067745 O 49.06723732 48.55230412 30.17337386 O 48.02826843 49.85695374 31.71103659 H 45.88577319 49.67832075 25.93352413 C 46.83493022 48.90792302 28.38926993 H 47.47803551 48.03161991 28.19815047 H 47.33949962 49.77140595 27.93402078 C 48.07310977 49.12036236 30.57559825 C 49.24586050 49.86517405 32.48279743 H 49.03884184 50.50134997 33.34764507 H 49.50173179 48.84811766 32.80484366 H 50.07633679 50.27210444 31.89256306 H 45.27449535 49.39833183 23.71395030 NAME = C14H10BrN3O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) # SMILES : O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccn1 # Smarts: Unknown # Reference code: CAGWOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.23553068 30.85793183 27.47880305 N 27.59729965 28.30384285 28.06651633 N 30.76361304 29.89160226 28.09670748 C 25.65653041 29.60480030 27.32670312 C 26.19012023 28.55425534 28.29917040 C 28.45993079 29.19504743 28.42203266 C 28.90829082 31.01837641 30.07363069 C 27.05760695 31.29081123 28.52988537 C 28.12635480 30.50724542 29.02279229 C 29.89790603 28.86534872 28.17394441 C 32.04563710 29.61027704 27.83826268 C 32.52941868 28.31505212 27.65165622 C 31.62704294 27.25384322 27.73997451 C 30.29053556 27.52862298 28.00431974 H 25.77694441 31.57788603 26.92543363 H 25.62082867 27.63613048 28.12769383 H 25.99781039 28.91428108 29.32883554 H 29.73164507 30.42479554 30.46132090 H 32.71894666 30.46882155 27.77703623 H 31.96335524 26.22548055 27.60731276 H 29.54148010 26.74300058 28.07637646 C 28.64760851 32.27135099 30.60393854 C 27.62308373 33.06978062 30.08932839 C 26.83519944 32.57176939 29.06216248 H 27.43588212 34.06107442 30.49710494 H 26.01778894 33.17667502 28.66783017 Br 29.71338920 32.92562318 32.04136624 H 33.58593761 28.14609377 27.44649764 NAME = C15H16N2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H16N2S/c1-17-8-6-15(11-16,7-9-17)13-10-18-14-5-3-2-4-12(13)14/h2-5,10H,6-9H2,1H3 # SMILES : N#CC1(CCN(CC1)C)c1csc2c1cccc2 # Smarts: Unknown # Reference code: ABEHUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.55659184 42.36311219 38.46931925 H 34.15503780 41.39035630 38.18720860 H 35.94189679 42.46444286 36.83139776 C 34.08122675 43.03238775 39.60197771 C 35.55512506 42.96761361 37.71703139 C 36.07547276 44.21811564 38.09465162 C 35.60319376 44.88141656 39.21793187 H 36.04316724 45.83604303 39.50088315 C 34.58217844 44.30151549 39.99928307 H 33.40482078 49.42106402 40.87584628 C 33.69586087 47.28959911 40.90345840 H 32.63826647 47.08263352 40.68713735 H 34.23913353 47.26542494 39.95112444 C 33.92926445 44.78463403 41.19754263 C 33.00073084 43.89131709 41.65937840 H 32.36877098 43.98334040 42.53589329 C 34.18970756 46.14333552 41.83952730 C 33.46507197 46.31903316 43.20045119 H 33.83895584 45.58167675 43.92367615 H 32.39462922 46.13135560 43.03595331 C 33.62890561 47.72898915 43.75994451 H 34.69554097 47.91073105 44.02293674 H 33.05399962 47.81268623 44.69344918 N 33.12379582 48.72861143 42.82226739 C 33.83469110 48.66445755 41.54816222 H 34.91362451 48.91602475 41.66644888 C 33.16075174 50.06636432 43.39142720 H 34.19005772 50.41146242 43.63193362 H 32.71908782 50.78142695 42.68456645 H 32.56912896 50.09137764 44.31634376 C 35.63631756 46.29113248 42.07996086 H 36.86816212 44.67124673 37.50019488 N 36.77279722 46.42630315 42.28615157 NAME = C13H17FNO3P:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H17FNO3P/c14-19(16)17-10-12-6-7-15(9-13(12)18-19)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-,19+/m0/s1 # SMILES : F[P@@]1(=O)OC[C@H]2[C@@H](O1)CN(CC2)Cc1ccccc1 # Smarts: Unknown # Reference code: UROHIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.15694658 22.77491125 26.41479852 O 21.19170575 25.05126299 27.62040685 O 19.59990321 23.22901511 28.41889292 N 19.92655373 27.68949939 27.37316560 C 20.82898751 25.88111875 28.77414477 C 19.28317004 24.05487465 29.57663325 C 19.41361955 25.54446798 29.26731387 C 18.34799754 26.05834766 28.28841828 H 17.35135310 25.94628125 28.74031545 H 18.35976737 25.45552652 27.36982476 C 18.59023395 27.52218427 27.92306897 H 17.86246518 27.84400461 27.16506800 H 18.42793947 28.16696176 28.82082341 C 20.95427500 27.33095136 28.33422912 H 20.91422312 27.96627938 29.25177420 C 20.15369125 28.99189846 26.76102983 H 19.26724869 29.21544211 26.14511552 C 21.38884411 29.02407159 25.88596582 H 21.07405639 27.05080116 25.08454912 H 19.94097835 23.76081023 30.40947285 H 18.25131432 23.79029819 29.83747380 H 19.29467496 26.07306108 30.22984732 H 20.22021794 29.80782284 27.51594385 F 22.04010097 23.04428072 28.79867955 H 21.56694876 25.68343761 29.56858052 H 21.94131312 27.47944255 27.87755346 C 21.70407738 27.93991452 25.05568558 C 22.82578921 27.98616290 24.22924684 H 23.06321858 27.13225157 23.59460804 C 23.64532481 29.11763644 24.21619865 H 24.52240629 29.15186053 23.56995470 C 23.33998702 30.19996146 25.04207449 H 23.97878829 31.08338138 25.04548018 C 22.22092025 30.14826975 25.87551558 H 21.99129437 30.99175375 26.52970361 NAME = C9H19NO(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3 # SMILES : ON1C(C)(C)CCCC1(C)C # Smarts: Unknown # Reference code: USIMUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.36224388 67.62223151 92.59792502 H 34.47559722 69.31589559 90.30602019 C 36.99452046 68.50045787 89.07808934 C 37.98376675 67.32437965 89.22065586 H 37.40151739 66.38989254 89.26525420 H 38.59279871 67.27673114 88.30559736 C 38.86310210 67.41817836 90.46395821 H 39.50734106 66.52959299 90.53710458 H 39.54499464 68.27990262 90.39399564 C 37.98188789 67.52758385 91.70465968 H 38.58952132 67.62897206 92.61626202 H 37.39919473 66.59842279 91.81143168 C 36.99315070 68.71149330 91.65264542 C 35.96278057 68.13303808 87.99759401 H 36.47352764 67.87237768 87.06047644 H 35.28621651 68.97128688 87.79026607 C 37.71844043 69.79313371 88.64009106 H 37.05563535 70.65869511 88.75605832 H 37.99746948 69.71929487 87.58002387 H 38.63515128 69.98363584 89.20860653 C 37.71760591 70.05784108 91.87506541 H 38.63515300 70.15263915 91.28433461 H 37.99531759 70.15749007 92.93337064 H 37.05565304 70.89338277 91.61882510 C 35.96005477 68.52572312 92.77743331 H 35.28419505 69.38713730 92.84495758 H 36.46967442 68.42046965 93.74501501 N 36.24535798 68.59415603 90.36594462 O 35.34785831 69.73823863 90.27163611 NAME = C13H9N3O2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H9N3O2/c17-16(18)11-6-7-13-14-8-12(15(13)9-11)10-4-2-1-3-5-10/h1-9H # SMILES : O=N(=O)c1ccc2n(c1)c(cn2)c1ccccc1 # Smarts: Unknown # Reference code: CAJTEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.07172871 21.49538701 25.06382031 N 20.88962866 21.35910097 21.45193924 C 21.58764601 21.08403089 19.38978858 C 20.66270282 20.59967897 20.30827610 C 20.25232533 21.38994631 22.65430103 C 19.66514950 19.53856960 20.18660376 C 18.89312439 19.44940807 19.01412880 C 17.96632909 18.42280034 18.84941351 C 17.78115665 17.47313626 19.85607725 C 18.54082611 17.55033767 21.02475878 C 19.47864656 18.56762975 21.18828600 H 21.72889942 20.71488677 18.37790404 H 19.41793469 20.71736869 22.82658400 H 19.01596317 20.20459725 18.23794622 H 17.04910221 16.67603391 19.73036485 H 18.41225360 16.80653999 21.81077346 H 20.09421593 18.58565138 22.08776093 O 20.38136022 23.11657382 25.73124736 N 22.36817016 22.08078505 19.89267047 N 19.99377273 22.29910363 24.89381874 C 20.68830486 22.28569121 23.59889209 C 21.76080014 23.18072637 23.36185674 C 22.37745778 23.16274495 22.13396290 C 21.95074491 22.25819528 21.14071116 H 22.06226957 23.86154342 24.15292309 H 23.19540943 23.83680861 21.89012499 NAME = C13H6N4:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C13H6N4/c14-5-9(6-15)11(7-16)12-8-17-13-4-2-1-3-10(12)13/h1-4,8,17H # SMILES : N#CC(=C(C#N)C#N)c1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: CAJXEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.33965015 32.97732272 37.72975665 N 25.24476794 34.31514312 32.65490012 C 24.52992092 34.78854977 37.00825203 C 25.52977806 34.14053708 36.27695249 C 24.53491196 34.79096014 38.43004513 C 26.52848119 33.49864494 37.07709343 C 23.45197472 35.48151602 36.40230317 C 25.66535812 34.04802862 34.84984297 C 26.71176784 33.36546060 34.08952446 C 27.85947296 32.61977767 34.40699114 C 28.63872887 32.10961005 33.37260816 C 28.30898453 32.31978759 32.02287958 C 27.18015214 33.05306888 31.67441457 C 26.40663839 33.55968248 32.71716696 C 24.79931300 34.60832980 33.89718496 H 28.14673956 32.43619804 35.43836354 H 29.52856189 31.53162305 33.61889734 H 28.94344378 31.90443555 31.24115742 H 26.91094332 33.22472648 30.63251434 H 23.89926809 35.19403300 34.03585745 H 24.78716336 34.61026258 31.80074547 N 24.51188444 34.81067602 39.59602550 NAME = C36H35IN2O4:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C36H35IN2O4/c37-32-21-39-31(26-40-22-27-13-5-1-6-14-27)33(41-23-28-15-7-2-8-16-28)34(42-24-29-17-9-3-10-18-29)35(36(39)38-32)43-25-30-19-11-4-12-20-30/h1-21,31,33-35H,22-26H2/t31-,33-,34+,35-/m1/s1 # SMILES : Ic1nc2n(c1)[C@H](COCc1ccccc1)[C@H]([C@@H]([C@H]2OCc1ccccc1)OCc1ccccc1)OCc1ccccc1 # Smarts: Unknown # Reference code: UXOXOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 120, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.62639528 21.15530819 25.00260669 H 14.46776770 21.86085014 25.01171477 H 12.69513882 21.74561624 25.06160503 C 13.63806997 20.30194905 23.75713020 C 14.78868964 19.57551326 23.41897402 C 14.79712645 18.73714063 22.30693486 C 13.65098146 18.61024933 21.51698123 H 13.65585250 17.94711393 20.65210014 C 12.50075367 19.32912884 21.84217404 H 11.60327427 19.23205736 21.23103541 C 12.49718876 20.16996060 22.95839192 H 11.59550975 20.72908371 23.21648483 O 13.79815970 20.37688105 26.19341327 O 12.60790410 19.69443525 29.47303578 N 14.06903937 17.56592948 26.88991120 C 14.01642720 17.03128706 25.61767038 C 14.42009011 18.07662147 29.64615413 H 13.69152641 17.29446165 29.93342483 C 13.70977482 19.11903907 28.77424708 H 14.43054575 19.89729621 28.47617921 C 13.11033238 18.49505294 27.49892747 H 12.20954068 17.93321609 27.79878468 C 12.67651582 19.56929294 26.50696627 H 12.26010550 19.09520780 25.60255662 H 11.87570908 20.17067107 26.97043234 C 12.87258238 20.96858546 30.10429436 H 13.73895223 20.88249251 30.77376539 H 11.97939674 21.14609208 30.71811050 C 13.06966579 22.08626037 29.11176772 C 14.34340045 22.61550621 28.87628730 C 14.53563302 23.61719471 27.92289845 C 13.44983201 24.10541551 27.19661505 C 12.17089701 23.59185559 27.43037087 H 11.31743863 23.98004113 26.87373519 C 11.98488644 22.59031399 28.38090572 H 10.98569502 22.19074042 28.56385438 H 14.17291000 17.19497056 31.99113547 H 12.70047648 19.22720730 32.80431383 H 15.69529624 14.81393327 31.51602133 H 16.33067139 13.14248983 33.24278496 H 15.53451323 24.01730370 27.74862207 H 13.59618228 24.88924861 26.45334141 H 18.61205580 12.14430940 33.23550007 H 20.24832959 12.82897882 31.48366750 I 15.72190724 15.11702541 23.86423945 H 15.67501295 19.65240368 24.04980182 H 15.69377481 18.16876647 22.06293017 O 14.88104884 18.75053410 30.80821124 O 15.92042708 16.23779679 29.64941049 N 15.87581808 16.27256335 26.66616437 C 15.14057833 16.24206121 25.52101031 C 15.20207279 17.07485287 27.48269014 C 15.57803385 17.39977965 28.90035540 H 16.43619172 18.10060616 28.90715638 H 15.19184334 22.23756796 29.44931679 C 14.96644068 17.96254946 32.00767486 H 15.93292011 17.43787127 32.05749580 C 14.79388584 18.87790862 33.18864304 C 15.87260425 19.17990033 34.02486535 H 16.84686833 18.73209641 33.82235264 C 15.71188170 20.04438742 35.11021990 H 16.56086402 20.27056011 35.75544368 C 14.46674257 20.61891538 35.36516657 H 14.33865543 21.29420302 36.21118096 C 13.38192537 20.32357106 34.53405978 H 12.40590248 20.76659858 34.73341191 C 13.54550966 19.45751092 33.45526411 C 17.26518261 15.79565110 29.48149456 H 17.94742854 16.66474529 29.56870594 H 17.40229679 15.37414744 28.47158283 C 17.60853168 14.77467091 30.53570620 C 16.69426644 14.38261830 31.51794555 C 17.05531759 13.44012129 32.48432881 C 18.33179167 12.87926173 32.48102636 C 19.24869685 13.26378824 31.49891118 C 18.88792220 14.20190397 30.53411673 H 19.60856073 14.49384240 29.76743539 NAME = C14H16O2S4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H16O2S4/c1-7(2)17-13-12-11(9(5-15)19-13)10(6-16)20-14(12)18-8(3)4/h5-8H,1-4H3 # SMILES : O=C[C]1SC(=C2C1=C(C=O)S[C]2SC(C)C)SC(C)C # Smarts: Unknown # Reference code: VAHKOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.61287277 24.05535341 20.22178674 H 26.25478429 23.78513746 21.32841703 H 23.28172698 19.26781315 27.79918215 H 24.02280128 18.90800905 26.22205088 S 28.35448114 20.23456681 28.03580250 S 30.52224237 22.60241393 24.24500122 S 26.11311630 20.90643669 26.07339123 S 27.54768216 22.47494207 23.56481551 O 33.33248769 22.58657733 25.10871737 O 30.67507641 19.67844387 29.75063940 C 27.76594058 20.93002784 26.58370692 C 28.82915105 21.48796714 25.83537848 C 28.90129713 22.17081931 24.59843436 C 31.15970137 21.89998657 25.70970338 C 30.12151243 21.32698814 26.47389836 C 30.01700192 20.65081936 27.70760375 C 25.20146303 20.21416289 27.52210402 C 25.01881707 21.24956417 28.62972214 C 23.87305584 19.69047122 26.97571911 C 28.23039633 23.54867996 22.22673214 C 27.25815743 23.43068287 21.05265274 C 28.42284927 24.99003864 22.69315224 C 32.57395283 22.02707771 25.90538636 C 30.96987344 20.26962532 28.70813660 H 25.80654498 19.36663813 27.87951771 H 24.39706453 22.08529752 28.28284791 H 24.51723741 20.78237410 29.48983256 H 25.97512567 21.65358147 28.98236232 H 29.19564731 23.10008677 21.94532710 H 27.17448325 22.39720920 20.69538562 H 29.08524899 25.05986880 23.56404643 H 28.87479899 25.58068653 21.88288433 H 27.45918099 25.44690667 22.95387905 H 32.96717101 21.57807334 26.84777426 H 32.02844378 20.54392466 28.48800313 NAME = C15H24O3(3):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H24O3/c1-13(2,18)9-7-10(16)15(4)8-5-6-14(15,3)12(17)11(8)9/h8-11,16,18H,5-7H2,1-4H3/t8-,9+,10+,11+,14+,15-/m0/s1 # SMILES : O[C@@H]1C[C@H]([C@H]2[C@H]3[C@]1(C)[C@](C)(CC3)C2=O)C(O)(C)C # Smarts: Unknown # Reference code: VAPROU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.69548724 44.71140440 38.50344568 C 46.11117285 45.39704729 39.74421573 C 46.43996892 45.48923359 35.44623486 H 45.86066963 44.32815118 37.90394712 H 47.25874039 43.82243206 38.83408114 H 47.26688063 44.96062653 34.95303140 H 45.91227170 46.07055047 34.67542501 H 45.73991589 44.74473575 35.84336670 H 46.06574629 43.72748797 40.77896881 O 45.83308986 47.10257844 37.16518874 C 47.10525373 46.28077858 40.54842989 C 46.95660445 46.42331460 36.55179442 H 45.31010343 46.07478090 39.41704044 H 47.08970820 47.99316798 39.09934059 H 47.42269305 47.96404361 35.09054597 H 45.33963971 47.54789161 36.45852127 C 46.32746230 46.91221796 41.70658929 H 46.94914883 47.53549029 42.35879023 H 45.85478466 46.13728548 42.32131164 H 45.52272105 47.54773318 41.30964356 O 49.97126806 44.50844953 39.37299785 C 47.65188433 45.58818885 37.66476274 C 48.47031052 45.61567851 40.97855967 C 49.13250276 45.35237530 39.62662187 H 48.33217540 44.90800411 37.12777842 C 48.49903928 44.44743181 41.94393245 H 49.53317009 44.20363647 42.22212328 H 47.94083101 44.67328780 42.86197145 H 48.07760143 43.53497904 41.49809410 C 48.55107959 46.38173634 38.64224877 C 47.78587565 47.31393065 39.60279661 C 48.81865290 48.00849975 40.51285989 C 47.90794171 47.46111218 35.93978629 H 49.36838973 46.87971608 38.10344643 H 48.36575123 48.83594929 41.07321477 H 49.64695646 48.43363657 39.92961553 H 50.36405467 46.67315718 41.40339222 H 48.18164323 48.22827610 36.67328624 H 48.82830316 46.99289968 35.56317111 C 49.28470227 46.86709156 41.45556010 H 49.04895818 47.07352098 42.50831142 NAME = C17H26N2O2(2):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C17H26N2O2/c1-12(2)16(19-8-10-21-11-9-19)17(20)18-15-13(3)6-5-7-14(15)4/h5-7,12,16H,8-11H2,1-4H3,(H,18,20)/t16-/m0/s1 # SMILES : CC([C@@H](C(=O)Nc1c(C)cccc1C)N1CCOCC1)C # Smarts: Unknown # Reference code: VAWYAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.53591180 36.78780274 28.96263789 O 9.95084897 38.75577113 28.69411284 C 14.50828211 37.63390032 26.33304513 H 14.38447097 37.59194769 25.24458348 H 13.88562463 38.45324823 26.71971399 H 14.11376800 36.70556346 26.76900551 O 14.49217699 36.33011647 29.14907473 C 13.66160456 38.00989331 30.70377551 N 12.29634453 38.28595987 30.24057406 C 11.56141944 37.17494796 29.63222845 H 11.63434920 36.28893806 30.27660225 C 10.09846484 37.57402504 29.48212301 H 9.65072026 37.73399927 30.48249468 C 13.71666341 37.04968251 31.90962228 H 13.40924033 36.05367448 31.55320294 C 14.56053848 37.48367263 29.56229788 C 12.77266120 37.49870948 33.02703488 H 13.07036263 38.48194418 33.42355763 H 12.79548760 36.78414326 33.86113736 H 11.73903380 37.58828705 32.67336326 H 10.54446123 40.69429537 28.61364147 H 12.60880444 39.39141012 28.42324883 H 14.05066878 38.98634215 31.04570668 C 10.67765789 39.83210846 29.28013570 H 10.25258952 40.07713359 30.27312417 C 12.15712296 39.49338071 29.43371844 H 12.66819095 40.32406294 29.94519552 N 15.38403704 38.44078748 29.00803535 C 16.35327431 38.21548737 27.98832725 C 15.95316018 37.82298673 26.69623443 C 16.95286098 37.62742009 25.73508980 H 16.65995604 37.32099096 24.73011421 C 18.29705624 37.83137061 26.03357397 H 19.05613552 37.67711723 25.26682190 C 18.66970949 38.23777752 27.31321266 H 19.72205590 38.39689176 27.55203005 C 17.70915179 38.43020614 28.30972024 C 18.11763546 38.84228321 29.69928377 H 17.71104876 38.16070178 30.46015625 C 15.16039416 36.92857477 32.41445781 H 15.21420206 36.24688406 33.27351919 H 15.54842839 37.90520010 32.74474708 H 15.83245695 36.53519110 31.64044062 H 15.47671584 39.29959769 29.54068561 H 17.76626436 39.85547647 29.95473600 H 19.20948509 38.84847517 29.79544310 NAME = C21H24O(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H24O/c1-2-19(17-11-5-3-6-12-17)21(22)16-10-9-15-20(21)18-13-7-4-8-14-18/h2-8,11-14,19-20,22H,1,9-10,15-16H2/t19-,20-,21+/m0/s1 # SMILES : C=C[C@H]([C@]1(O)CCCC[C@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VAXHOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.68921871 47.88652307 39.06689312 H 50.15496833 45.75409447 37.85792997 O 54.90428359 49.38290052 35.63704754 H 55.84337592 49.17142009 35.79099089 C 57.15124555 48.27266076 37.70292275 H 56.59503870 47.35744508 37.48965512 H 58.23891949 48.20931679 37.67327063 C 56.52406103 49.41285346 38.01438217 H 57.12593779 50.29637475 38.24437284 C 55.02588411 49.56902250 38.06049754 H 54.59203323 48.55853665 38.04392524 C 54.57605686 50.22343269 39.35709552 H 53.29906536 48.56703195 39.87014849 C 54.48771027 50.22736708 36.72459689 C 52.42250254 50.87217820 35.37599839 H 52.68697803 50.18994686 34.55424933 H 51.32407810 50.91032480 35.41228656 C 52.93323051 50.27433403 36.70732697 H 52.66271686 50.98408643 37.50710428 C 52.20544324 48.98125081 37.02159271 C 51.19936490 48.99340008 37.99876752 H 51.00160946 49.91911213 38.54190456 C 50.72336542 46.65445896 37.62438076 C 51.71450276 46.62799511 36.64177958 H 51.92123341 45.70303238 36.10229145 C 52.44318035 47.77866643 36.33654893 H 53.21380792 47.74739850 35.56929479 C 53.22521526 50.09772757 41.38216443 H 52.51479132 49.54760581 41.99969349 C 53.66876631 49.54362263 40.18172130 C 55.05709049 51.46692849 39.79665075 H 55.79241974 52.01220809 39.20598145 C 55.02528528 51.65541230 36.48625624 H 54.70819585 52.30476717 37.31599030 H 56.12600451 51.63369447 36.49893972 C 54.52906144 52.24898013 35.16448709 H 54.92208974 51.64981835 34.32940675 H 54.92991059 53.26631417 35.04388062 C 53.00015343 52.26379064 35.10916295 H 52.61295339 52.96931419 35.86488911 H 52.65399186 52.63433735 34.13274271 C 54.61670057 52.02496861 40.99696544 H 55.00402487 52.99353597 41.31402497 C 53.69237220 51.34660347 41.79259614 H 53.34895643 51.78322133 42.73031453 NAME = C13H22O:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H22O/c1-12-7-8-13(2,14)11(12)9-5-3-4-6-10(9)12/h9-11,14H,3-8H2,1-2H3/t9-,10-,11-,12+,13+/m1/s1 # SMILES : C[C@]1(O)CC[C@@]2([C@H]1[C@@H]1CCCC[C@@H]21)C # Smarts: Unknown # Reference code: VAXRAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.22028392 27.35276655 24.40827656 H 32.42871203 27.55264325 23.67418437 H 33.26868007 28.19836494 25.11118030 H 32.94099269 26.46161477 24.98892797 H 35.34594608 23.90740326 22.97053385 H 34.11262154 24.33027560 24.16401410 H 38.90431595 24.28841117 23.41229406 C 36.22422417 24.46166472 25.80170850 H 36.58514514 23.45234199 25.55330935 H 35.27992349 24.35234404 26.35528650 H 35.20220373 26.12644821 21.91373595 O 34.85170996 28.30952015 22.88303841 H 34.87694723 29.08418716 23.46671221 C 37.17031073 27.13726386 24.49402465 H 37.62962991 27.06569776 25.49774252 C 35.66590297 26.82504044 24.74701222 H 35.32342223 27.11680301 25.75077040 C 34.56494256 27.15581141 23.69677924 C 34.51065652 25.93753528 22.74616814 C 34.95968352 24.73426013 23.58527887 C 36.02187852 25.29055109 24.54473190 C 37.33346393 25.77085120 23.82822311 H 37.09362368 25.88319475 22.75730982 C 38.76022324 25.25975655 23.91038032 H 39.06989671 25.13418419 24.96102929 C 39.62813799 26.34203354 23.22129204 H 40.69530795 26.09364350 23.32286749 H 39.41007857 26.31618790 22.14029617 C 39.39709127 27.78275046 23.73881622 H 39.99894328 28.47728042 23.13372309 H 39.78938795 27.85556335 24.76767315 C 37.91566553 28.23389676 23.75239211 H 37.82869870 29.22149700 24.23275958 H 37.52757306 28.33556360 22.72866053 H 36.95863302 24.91358563 26.48343855 NAME = C18H23NO2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C18H23NO2S/c1-11(2)15(12(3)4)19-17(20)13(5)16(22-18(19)21)14-9-7-6-8-10-14/h6-10,12-13,15-16H,1H2,2-5H3/t13-,15+,16-/m0/s1 # SMILES : CC([C@H](N1C(=O)S[C@@H]([C@@H](C1=O)C)c1ccccc1)C(=C)C)C # Smarts: Unknown # Reference code: VECGUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.71179050 48.97757994 36.39622288 H 30.70800103 48.88610070 34.93070296 H 30.78748419 50.32374582 35.97511422 H 30.64558392 46.76190935 37.11798423 C 34.67470580 48.19252694 38.02411945 N 34.34716132 48.17198806 36.65709827 C 35.03392346 47.43893724 35.66768730 C 36.16408818 46.51916987 36.12123815 H 35.69944163 45.74494161 36.75643117 C 37.17306698 47.25940298 37.03326670 H 37.90181913 46.50969585 37.37407480 C 33.17215556 48.99158998 36.19433686 H 33.13103319 48.72933606 35.12873359 C 33.52975260 50.47474877 36.26968492 C 33.29490813 51.23300811 37.34739005 H 32.82966977 50.83590196 38.24709845 C 34.16743300 51.02855480 35.02428437 H 33.46005210 50.98882777 34.18075828 H 35.04142729 50.43667040 34.71561961 C 31.81236822 48.56526122 36.79096883 H 31.74381169 48.91171107 37.82999490 C 31.65333234 47.04082773 36.78230105 H 32.36858656 46.54788456 37.45277093 H 31.79267922 46.63022982 35.77063100 O 34.70377207 47.50943655 34.49431545 C 36.82331350 45.84085409 34.92159586 H 36.08367993 45.26783798 34.35203151 H 37.60822301 45.15343982 35.26427873 H 37.27136344 46.57205041 34.23926966 C 37.93264713 48.39379074 36.37349044 C 39.16764647 48.11562361 35.77114728 H 39.57633048 47.10535560 35.82632306 C 39.87989697 49.11144396 35.10316552 H 40.83981626 48.87475187 34.64443357 C 39.36631298 50.40652983 35.02869444 H 39.92040446 51.18735579 34.50829572 C 38.14545242 50.69800091 35.63876378 H 37.74100296 51.70941618 35.60025596 C 37.43817245 49.70261807 36.31170445 H 36.50548105 49.95829118 36.81251202 S 36.29959469 47.71721508 38.57227533 O 33.90110465 48.57516272 38.88260759 H 33.57534495 52.28707873 37.35735598 H 34.48280593 52.07038181 35.16036048 NAME = C15H23NO2S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C15H23NO2S/c1-11(2)15-10-7-13(4)16(15)19(17,18)14-8-5-12(3)6-9-14/h5-6,8-9,11,13,15H,7,10H2,1-4H3/t13-,15-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1[C@H](C)CC[C@@H]1C(C)C # Smarts: Unknown # Reference code: VECTUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.26764297 51.71283804 54.21985060 C 42.86034645 53.77671154 53.71337747 C 43.45116208 53.73466925 52.44260404 H 43.70722002 52.76995785 52.00166837 C 43.70938353 54.90093765 51.72568558 H 44.14073647 54.85830346 50.72699315 C 43.37867731 56.14037764 52.28328506 C 42.77429995 56.20564215 53.54284661 C 42.52329394 55.02984558 54.24568934 H 46.14518517 56.11664109 51.43437205 C 42.55497675 52.51000586 54.46610970 H 42.57917457 52.66994258 55.55138510 H 42.04665355 55.08572909 55.22566169 H 42.48255611 57.17157663 53.95184786 C 45.50630292 58.50033859 53.35072805 H 44.54627932 58.39121611 53.87103867 C 46.55408206 57.53580986 53.92521008 C 46.49785062 57.15941437 51.52745775 C 45.90315879 59.97540257 53.39058895 H 46.88005431 60.14857779 52.92028863 H 45.15643547 60.57739826 52.85912631 C 47.09319187 57.56422150 50.16054179 H 46.28436992 57.41111481 49.43115125 H 46.66277551 59.69368641 50.32894259 N 45.35147782 58.02084719 51.94595976 O 42.95096578 58.69915958 51.90512474 O 43.92174207 57.32312274 50.01598820 S 43.82032008 57.64375500 51.42572580 H 47.09354730 57.96334693 54.77990232 H 46.05420961 56.61698029 54.26590623 H 45.95502243 60.32559971 54.43112093 H 48.02343242 56.30075116 52.84641421 C 48.24693669 56.62506173 49.78864767 H 48.57742075 56.80821715 48.75757997 H 47.94692597 55.56904446 49.85787555 H 49.12004432 56.76872005 50.44238601 C 47.46011166 57.23372936 52.72969343 H 48.19249861 58.04092645 52.58805254 C 47.50496777 59.03601506 50.08141304 H 47.83614034 59.28187484 49.06352332 H 48.33909394 59.27455317 50.75842967 NAME = C17H19IN2O:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C17H19IN2O/c1-3-20(4-2)16-10-5-13(17(21)11-16)12-19-15-8-6-14(18)7-9-15/h5-12,21H,3-4H2,1-2H3/b19-12+ # SMILES : CCN(c1ccc(c(c1)O)/C=N/c1ccc(cc1)I)CC # Smarts: Unknown # Reference code: VEFPED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.78405306 43.58535515 36.27895382 C 40.85686585 44.28450061 37.48541466 H 40.01114393 44.87590322 37.83248075 O 46.23323937 41.84277374 39.43106078 N 44.29463075 43.30928872 38.56876696 C 44.74323868 44.27645840 39.32423117 H 44.24445322 45.25997449 39.34170327 C 43.11421765 43.43752353 37.83512248 C 43.00411697 42.72032899 36.63052498 H 43.84671990 42.10868457 36.30860287 C 41.85498196 42.79710513 35.84999434 H 41.79443851 42.24331146 34.91479536 C 42.01346191 44.20754533 38.25760651 H 42.04625104 44.72502080 39.21637317 H 45.40503775 42.16106222 38.92185699 C 45.90697871 44.12262680 40.13471977 C 46.63013315 42.88773445 40.17073022 C 47.76709656 42.75816037 40.96453419 H 48.28097850 41.80163924 40.92507734 C 47.51656767 45.05850359 41.71742769 H 47.82797499 45.90512106 42.32224226 C 46.39573058 45.18254536 40.92662543 H 45.85518902 46.13111308 40.91560205 N 49.35811891 43.68997787 42.54277137 C 48.23912845 43.82733148 41.75646819 C 50.05574822 42.41418422 42.67037941 H 49.31914234 41.59941513 42.66082561 H 50.51451058 42.39074662 43.66977696 C 51.12882813 42.18597247 41.60150696 H 51.62717389 41.21967177 41.75884239 H 51.89583304 42.97146047 41.63828227 H 50.69385990 42.18770880 40.59426727 C 49.92048235 44.80765590 43.29425249 H 49.80399936 45.73148434 42.71195278 H 51.00490870 44.63874585 43.36762969 C 49.32603588 44.97254478 44.69616410 H 49.80128853 45.81398445 45.21890268 H 49.48247581 44.06842239 45.29996669 H 48.24608790 45.16151160 44.64989426 NAME = C15H18N2O4(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-11-8-12(18)9-6-4-5-7-10(9)16-13(11)19/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,20)/t11-/m0/s1 # SMILES : O=C(OC(C)(C)C)N[C@H]1CC(=O)c2c(NC1=O)cccc2 # Smarts: Unknown # Reference code: VEWROE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.92252215 38.18572207 39.54003668 H 48.06137265 39.79445207 40.29108577 H 49.02680650 36.17202017 40.68281573 H 46.87437596 37.34199037 41.72027452 H 47.07678151 38.94253143 42.46509174 H 47.76135988 37.49779158 43.25732535 N 51.03239416 39.97952986 43.76088737 C 50.21955298 38.93859206 43.40062419 O 50.00981555 37.96287187 44.10933705 O 49.72314150 39.16957586 42.15650481 C 48.85868434 38.16783253 41.49383662 C 48.56892934 38.83204796 40.14747469 C 49.62526314 36.85756342 41.29796781 H 51.01990335 40.84527049 43.22609418 H 49.49998368 39.01056543 39.59464028 H 49.83778048 36.37179687 42.25558992 H 50.57259370 37.04338180 40.77472322 N 52.20617217 41.85822362 46.67342376 C 51.76984551 41.54944970 45.40487531 O 51.61779545 42.43163015 44.56587321 C 51.53711838 40.07568057 45.10789249 C 52.84361343 39.28074975 45.30717180 C 53.19381706 38.91557136 46.73810046 O 53.89985153 37.93864336 46.94899757 C 52.67576837 39.72143800 47.89254867 C 52.69734799 39.07754295 49.14341190 C 52.34131180 39.72709770 50.31496085 C 51.96849272 41.07378354 50.25982464 C 51.92971586 41.73298659 49.03903562 C 52.25794356 41.07238549 47.84239453 H 52.25819287 42.86404821 46.81932537 H 50.78068926 39.67655713 45.80748268 H 52.76934174 38.33359872 44.75969308 H 53.69421076 39.83193741 44.87258710 H 53.02937867 38.04029016 49.15379973 H 52.36240706 39.19730908 51.26613740 H 51.69750369 41.61061864 51.16862066 H 51.62616916 42.78008111 48.99488109 NAME = C13H19BrN2S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H19BrN2S/c1-2-3-4-5-10-15-13(17)16-12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3,(H2,15,16,17) # SMILES : CCCCCCNC(=S)Nc1ccc(cc1)Br # Smarts: Unknown # Reference code: VEZGOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.00232587 46.83743123 47.08010234 C 25.69496050 47.23245096 45.81407067 H 26.40898325 47.20496601 46.63163143 H 27.64219808 47.61398469 43.14960991 C 28.58403798 48.06757078 44.89151826 C 26.13892088 47.48806442 44.50830588 C 25.19724173 47.52524195 43.46661564 H 25.52792437 47.72446938 42.44505964 C 23.84333927 47.31901276 43.71179279 H 23.12644657 47.35395752 42.89398266 C 23.41978635 47.07797402 45.01727666 N 27.48716032 47.65664554 44.15322735 S 28.54791749 48.67805585 46.44242400 Br 21.56526044 46.80743155 45.37114522 H 36.74893097 49.76505200 41.54474960 C 37.00229484 49.04514829 42.33651030 H 37.99578071 49.31208093 42.72096571 H 37.08414787 48.05445159 41.86617924 C 35.95093998 49.04789093 43.44683639 H 36.25141980 48.34520954 44.24139148 H 35.91851313 50.04217534 43.92182943 C 34.54832743 48.68029704 42.95478915 H 34.57938710 47.68424834 42.48018919 H 34.24669787 49.38310284 42.15910766 C 33.49072452 48.68264372 44.06098967 H 33.79180372 47.98035000 44.85629072 H 33.45882135 49.67835739 44.53395447 C 32.09007681 48.31599077 43.56474744 H 32.12293904 47.31545476 43.09765078 H 31.77957703 49.02011299 42.77543828 C 31.05382143 48.32577582 44.68551770 H 31.35352805 47.64217267 45.49923026 H 30.97236474 49.32335465 45.13911665 N 29.74272412 47.95640368 44.17387615 H 29.73863072 47.35249169 43.35659049 NAME = C28H32N4O7S:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C28H32N4O7S/c1-16-12-13-20(29-14-16)40(36,37)32-19-15-30(25(34)38-27(2,3)4)24(33)23-21(22(19)32)17-10-8-9-11-18(17)31(23)26(35)39-28(5,6)7/h8-14,19,22H,15H2,1-7H3/t19-,22-,32+/m1/s1 # SMILES : Cc1ccc(nc1)S(=O)(=O)N1[C@H]2[C@@H]1c1c(C(=O)N(C2)C(=O)OC(C)(C)C)n(c2c1cccc2)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: VISSIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.30114728 26.45495563 24.85698665 C 43.63090586 25.16911794 25.97949543 H 43.75108426 24.45020741 25.16981409 C 44.31881020 24.96574100 27.19163242 C 44.21146702 25.85532680 28.25671353 H 44.74085792 25.68363172 29.18961497 C 43.37631866 26.96323165 28.08497906 C 44.87497997 27.42222713 32.07845580 C 44.85127555 25.97849929 32.57750128 H 45.41613971 25.89832674 33.51483608 H 43.82132920 25.64939676 32.76283989 H 43.16389837 28.05554131 33.25454479 H 44.74083617 28.31397530 34.03637655 O 44.03999915 27.33591029 30.84462353 C 41.66377227 31.34104535 26.95244219 H 41.54788332 32.40789883 26.74129867 H 42.73038283 31.09381480 26.94367836 C 40.92789105 30.50030989 25.93072383 H 39.97198092 30.87852980 25.56524989 C 41.07908273 29.02435974 25.99620618 H 40.23284877 28.43081851 25.64099710 C 41.96432723 28.41540635 27.00347908 C 42.68196814 27.18398865 26.86575739 C 41.90420099 31.11507416 22.62700137 C 42.78967404 30.98380484 21.56001348 H 43.06872607 29.99837371 21.19303787 C 43.29217170 32.15809153 21.00548649 H 43.98693217 32.11003322 20.16539501 C 42.91216867 33.39913926 21.53112536 C 42.02176956 33.38450814 22.61605772 H 41.69912836 34.32516181 23.07061140 C 43.42707785 34.69168463 20.96579548 H 43.09114769 34.83028238 19.92820645 H 43.07795290 35.55168344 21.54963115 H 44.52565968 34.71122213 20.95549911 N 41.78993819 29.82400668 24.94158291 N 41.51610353 32.27170681 23.15696518 O 39.73261849 29.74162345 23.32638763 O 41.83600466 28.47054284 22.81193607 S 41.18173811 29.63826530 23.36971846 C 37.93536621 31.47645612 31.52929886 H 37.39897756 30.65865490 31.03175566 H 37.23696078 31.99486526 32.19867037 H 38.63932788 34.11359037 31.87158683 C 37.39508214 32.99483257 29.58890827 H 37.79138471 33.69969210 28.85121057 H 36.89697545 32.17054716 29.06183982 H 36.64124078 33.51129739 30.19858472 C 42.23094059 28.91823579 28.26428267 C 41.52811135 29.97668710 29.04134304 C 43.84060387 28.41947095 30.08508441 C 44.20318349 28.36152950 33.07990116 H 44.20866839 29.39717793 32.72607932 C 46.29597859 27.85544436 31.71691393 H 46.32627934 28.89142422 31.36505946 C 40.19415184 32.07827458 28.76564535 C 38.49843747 32.45593607 30.50037775 H 38.74539546 31.04208967 32.12762595 C 39.29729497 33.56667281 31.18309911 H 39.70420807 34.27764950 30.45662904 H 40.12271149 33.13902396 31.76670713 N 43.08872155 28.03766229 28.93158920 N 41.11407532 31.10140631 28.29517390 O 41.32840394 29.83472732 30.23661611 O 40.13996746 33.19182730 28.27358215 O 39.41673478 31.58042754 29.72488818 O 44.22318578 29.55100753 30.27230370 H 44.95269005 24.08613947 27.30282142 H 45.30560045 25.30079601 31.84317605 H 46.93479464 27.77213935 32.60625581 H 46.71331136 27.20228589 30.93898238 NAME = C33H48N2P4:GW5000.v0 # Number of atoms: 87 # Common name: Unknown # InChI=1S/C33H48N2P4/c1-21(2)27-13-11-14-28(22(3)4)31(27)34-17-18-35(32-29(23(5)6)15-12-16-30(32)24(7)8)33(34)36-39-37-19-25(9)26(10)20-38(37)39/h11-16,21-24H,17-20H2,1-10H3/t37-,38+,39+ # SMILES : CC1=C(C)CP2P(C1)P2[P][C]1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C # Smarts: Unknown # Reference code: VITHAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.16545904 33.34421600 33.42416997 C 33.02911200 31.20689650 31.64581880 H 32.82552682 30.45315736 32.42005925 H 32.13772425 31.84361201 31.55036157 C 34.05386230 34.30298874 30.88225580 H 33.41664951 34.62127595 31.70614739 C 34.27813104 35.17169111 29.81788701 H 33.81657175 36.15949543 29.81431843 H 35.08132008 32.16361132 26.43787426 P 37.99589677 31.29113602 31.82501170 P 38.30200314 33.36600651 31.12662823 P 39.58860456 33.85753147 32.86501812 P 37.48439067 34.52945042 32.84981560 N 36.65957120 29.34114195 30.49623137 N 35.96929099 31.31559812 29.76069601 C 36.82831103 30.69995242 30.64289278 C 35.55034289 29.00815024 29.60404381 H 35.82911231 28.18247712 28.93681226 H 34.65165785 28.70464900 30.17102657 C 35.35298777 30.32684254 28.85567880 H 34.29931934 30.57656885 28.68532734 H 35.86747353 30.31520864 27.88047932 C 37.38746590 28.34850351 31.21947190 C 38.59959400 27.86747531 30.68195812 C 39.27258454 26.86176246 31.38335557 H 40.21415884 26.47255232 30.99461585 C 38.76163319 26.35183797 32.57372607 H 39.30159046 25.56770740 33.10504697 C 37.56744394 26.84478733 33.09119213 H 37.18359612 26.44386327 34.02997488 C 36.85852920 27.85342701 32.42996294 C 35.45153022 32.64721314 29.82864048 C 34.60986987 33.01990025 30.90478010 C 39.16567273 28.41743524 29.38402313 H 38.51919265 29.25036645 29.07606566 C 39.12977783 27.36119137 28.26636419 H 38.11295751 26.97315230 28.11408635 H 39.47692727 27.79097473 27.31611714 H 39.77739008 26.50419775 28.50071983 C 40.57539532 28.99713857 29.57796751 H 41.30333394 28.22003839 29.85213342 H 40.92656187 29.46637761 28.64816787 H 40.57016472 29.75967869 30.36687818 C 35.56580582 28.39897674 33.01329924 H 35.21417962 29.18826246 32.33710101 C 34.46839616 27.32399425 33.07340193 H 34.73107141 26.51586615 33.77085884 H 33.51938468 27.76137359 33.41450423 H 34.29946354 26.86818078 32.08808323 C 35.79147176 29.06184279 34.38130669 H 36.54500296 29.85589736 34.30650101 H 34.85608861 29.50972502 34.74593449 H 36.12817279 28.33575386 35.13491019 C 34.26325705 32.04779773 32.02234312 H 35.12015952 31.37100450 32.13747602 H 33.94422224 31.93836284 34.15950353 H 34.93381880 33.32474912 33.66069735 H 33.15939626 30.68018010 30.69167139 H 37.13877381 32.20229756 27.91337902 C 37.77406525 34.17680184 27.42401770 H 38.47809360 33.82739507 26.65572552 H 37.38273183 35.14965495 27.09454752 C 35.88116952 32.90553517 26.31189087 H 35.41228488 33.83396843 25.95532091 H 36.55722842 32.54943982 25.52181627 C 37.73735204 36.33493590 32.25281374 H 38.17804099 36.84487808 33.12489120 H 36.72539176 36.74081615 32.11966574 C 38.55493152 36.49140345 31.00801592 C 39.84033523 36.05329671 30.99036632 C 40.43138334 35.45514356 32.22789285 H 41.48759034 35.19131939 32.08270092 H 40.38804682 36.13683148 33.09267076 C 35.09570892 34.78125051 28.76282626 H 35.27342842 35.47107066 27.93728649 C 35.71385501 33.52673236 28.75603904 C 40.73183952 36.03297924 29.77991178 H 41.64892713 36.61796649 29.95273890 H 41.05076495 35.00063773 29.56432269 H 40.25102996 36.42409936 28.87770553 C 37.82211011 37.07963321 29.83607555 H 38.41621865 37.10955913 28.91732511 H 36.91123418 36.50020440 29.62911655 H 37.49979537 38.10942408 30.05975335 C 36.65239012 33.14457267 27.62215523 H 38.32999292 34.32969283 28.35716593 NAME = C31H53NO4:GW5000.v0 # Number of atoms: 89 # Common name: Unknown # InChI=1S/C31H53NO4/c1-19(2)9-8-10-20(3)25-11-12-26-24-17-28(32-21(4)33)31(35)18-23(36-22(5)34)13-16-30(31,7)27(24)14-15-29(25,26)6/h19-20,23-28,35H,8-18H2,1-7H3,(H,32,33)/t20-,23+,24+,25-,26+,27+,28-,29-,30-,31+/m1/s1 # SMILES : CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)OC(=O)C)O)NC(=O)C)C)C # Smarts: Unknown # Reference code: VOJBIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 53.42675075 49.64139312 60.07981122 C 55.24711184 48.64958023 60.66426136 H 54.75004184 48.06313529 61.45257970 H 55.28436832 48.00585472 59.77382597 C 56.66285194 48.98104114 61.10921228 H 57.24416664 49.38024990 60.26869378 C 56.68608110 49.97486743 62.26931218 H 56.28324560 49.49362125 63.17071882 H 52.74395510 49.73373316 62.29286246 H 54.20830968 49.52130382 63.25076125 O 57.29778418 47.73493000 61.52530641 H 54.88963345 50.43006575 59.48190683 H 57.72310093 50.25312594 62.51108541 C 55.89490238 51.24539395 61.92347641 C 56.02881707 52.33189963 63.03016445 H 57.10188677 52.56869630 63.10013906 C 55.25811660 53.59822501 62.63598199 H 55.78452627 54.06384277 61.79027244 H 55.30621980 54.30950197 63.47255304 C 53.80326211 53.34346607 62.22271490 H 53.24082982 53.00339801 63.11173683 C 53.71581884 52.26049529 61.11602632 H 54.30458790 52.64672394 60.26680352 C 54.40582551 50.92399315 61.54030000 C 52.27078596 52.08348192 60.61593813 H 52.25961066 51.40578931 59.75119500 H 51.65752396 51.59234533 61.38742695 C 51.59733997 53.40208797 60.20113890 H 52.11162187 53.81300573 59.31575287 H 50.56722181 53.18678284 59.88717854 C 51.64204362 54.45639290 61.31994613 C 53.13459612 54.62228497 61.71626411 H 53.65665945 54.88633618 60.77540763 C 53.15619045 55.87807619 62.59298087 H 54.14191288 56.35964871 62.61250427 H 52.90575247 55.63197189 63.63642322 C 52.07550942 56.78606574 61.95651416 H 52.52698767 57.67179677 61.49291467 H 51.37602481 57.16030218 62.71900986 C 51.31440758 55.92592186 60.89806567 H 51.80932230 56.07242765 59.91963980 C 50.76145984 54.02468853 62.50930475 H 49.71917116 53.88712295 62.19187432 H 50.76055874 54.76681486 63.31833145 H 51.08929740 53.07285827 62.94512289 C 53.61945911 50.25928541 62.69634336 H 53.23487302 50.98547099 63.42342916 C 49.84296082 56.36514834 60.72414787 H 49.35297412 56.29317740 61.71262574 C 49.05636228 55.49037642 59.73861393 H 49.56752736 55.43573146 58.76566238 H 48.05161953 55.89524246 59.56199367 H 48.92444268 54.46504339 60.10297415 C 49.77976778 57.84838526 60.29755930 H 50.46062922 58.43762476 60.92947511 H 50.17247752 57.93787043 59.26884442 C 48.39337854 58.49530866 60.37335710 H 47.69367125 57.97275172 59.70478372 H 47.99191312 58.36888650 61.39414580 C 48.41829682 59.98597648 60.02359742 H 45.77773996 59.13034304 59.39873171 O 56.47578715 51.83005766 60.72908825 H 57.43577713 51.87287821 60.86852420 N 55.68645082 51.87615643 64.37095480 H 54.71235368 51.83140393 64.64056132 O 57.83848338 51.65542584 65.10784495 C 56.62991609 51.60071187 65.32531862 C 56.07558376 51.20870243 66.68343161 H 56.46226384 50.21683394 66.94832034 H 54.97915516 51.18772038 66.72727689 H 56.44940184 51.91578630 67.43431334 H 46.31747546 60.29886692 58.17616503 H 48.77721953 60.11251433 58.98631536 H 49.16658083 60.48627419 60.66160089 C 47.07660081 60.72420520 60.17770731 H 46.72474293 60.55798542 61.21222673 C 45.99891641 60.19162349 59.22480021 H 45.05800504 60.74703319 59.34312562 C 47.26884623 62.23332584 59.98696051 H 47.62181155 62.45880844 58.96878754 H 48.00995168 62.63647301 60.69152569 H 46.32799167 62.78073623 60.13905987 C 58.63655441 47.63116740 61.30447180 C 59.14301035 46.28175822 61.74761576 H 60.22915177 46.32074979 61.86657232 H 58.89839844 45.53590230 60.97831565 H 58.66327272 45.96521079 62.68044386 O 59.31705925 48.50170651 60.79981228 NAME = C22H13Cl2N5O:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C22H13Cl2N5O/c23-15-7-9-16(10-8-15)27-22-18-13-26-29(17-4-2-1-3-5-17)20(18)28-21(30-22)14-6-11-19(24)25-12-14/h1-13H/b27-22- # SMILES : Clc1ccc(cc1)/N=c/1\oc(nc2c1cnn2c1ccccc1)c1ccc(nc1)Cl # Smarts: Unknown # Reference code: VOJZUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 59.95588299 47.92241424 38.35773099 N 59.95872879 48.29886293 36.02029056 N 61.58009865 49.99504676 35.33854748 N 62.47901460 50.82647389 35.94850759 N 61.31051131 49.06427092 39.88404560 N 56.89812895 45.45115131 35.66918540 C 59.51483832 47.70390499 37.08679931 C 60.93982854 49.21149360 36.26157140 C 61.46327117 49.55148122 37.51406440 C 60.96711859 48.87714006 38.67428125 C 62.41188762 50.56024236 37.25097889 H 63.04847654 51.09465836 37.94755505 C 61.40179267 50.06806170 33.92944336 C 60.96233361 48.95449567 33.20484574 H 60.75081127 48.01935338 33.71577042 C 60.79839597 49.06224026 31.82473985 H 60.45638341 48.19488662 31.26081240 C 61.08037884 50.25973595 31.16623635 H 60.95377051 50.33422832 30.08674250 C 61.53064794 51.36003498 31.89878013 H 61.75593111 52.29892950 31.39378078 C 61.69012685 51.27291787 33.27926814 H 62.04111554 52.11978198 33.86391094 C 60.81244481 48.32078161 40.96064473 C 60.84719334 46.91439420 41.00517883 H 61.24917251 46.35674565 40.16020324 C 60.39602553 46.22460270 42.12707388 H 60.43554589 45.13696735 42.15903139 C 60.33621349 49.01382815 42.08564555 H 60.33370883 50.10286596 42.06700041 C 58.45620116 46.69504941 37.02873185 C 57.86291618 46.36490631 35.79916050 H 58.18707999 46.86927750 34.88806853 C 56.48910385 44.83428190 36.77047555 C 56.99533499 45.07735847 38.05250576 H 56.61054458 44.53688335 38.91410365 C 57.99837046 46.02728933 38.17755110 H 58.42632118 46.25395389 39.15283097 Cl 59.31560331 46.07250860 44.61739497 C 59.89496321 46.93557314 43.21836771 C 59.86551119 48.33019102 43.20316153 H 59.48486178 48.87560134 44.06485408 NAME = C15H14O4(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H14O4/c1-18-15(17)10-19-14-9-5-3-7-12(14)11-6-2-4-8-13(11)16/h2-9,16H,10H2,1H3 # SMILES : COC(=O)COc1ccccc1c1ccccc1O # Smarts: Unknown # Reference code: VOQVON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.98067288 43.51359932 45.91257997 C 35.26968135 44.26111758 43.90670787 H 34.23145464 44.56452242 43.77370158 C 36.18091206 44.46924168 42.87093280 H 35.83572426 44.92267176 41.94333860 H 37.31066547 44.92761959 40.43518157 H 37.47771502 49.34028212 40.00240249 O 38.46998160 44.21052917 42.03882237 C 40.47472684 43.93701008 44.37938208 C 41.76266454 43.44904905 44.64662547 H 42.59039197 44.15677602 44.61354493 C 41.97122286 42.10891221 44.94930161 H 42.98222226 41.75394210 45.15037724 C 40.89093155 41.22404337 44.99263681 H 41.04339717 40.17004141 45.22112430 C 39.61128604 41.70659455 44.73503570 H 38.75942569 41.02577261 44.75907521 C 39.36916747 43.05584145 44.42526473 C 37.96549623 43.49937723 44.23045479 C 37.02171992 43.29957520 45.24798616 H 37.36354011 42.85614285 46.18329215 C 37.51562861 44.08641609 43.03052952 C 38.23282961 45.13281137 41.00191779 H 39.07438200 45.02292142 40.30387930 O 40.38975274 45.27084363 44.13719184 O 37.81794815 47.41241196 40.54351730 O 38.55235140 46.91143644 42.63170776 C 38.22303597 46.57172526 41.51394370 C 37.82472712 48.81660353 40.89641236 H 38.83797638 49.13680382 41.16622652 H 37.15024128 48.99921762 41.74111886 H 39.51921060 45.54024614 43.78077983 NAME = C14H10N2O2(3):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10N2O2/c17-12-8-4-2-6-10(12)13-15-11-7-3-1-5-9(11)14(18)16-13/h1-8,17H,(H,15,16,18) # SMILES : Oc1ccccc1c1nc2ccccc2c(=O)[nH]1 # Smarts: Unknown # Reference code: CARWID01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.31324966 59.07128451 57.56354379 N 24.78845136 58.17322078 56.03343644 C 27.39861948 58.25070857 57.21358462 C 27.07546430 57.30381357 56.14356965 C 28.04232039 56.40668656 55.66849527 C 27.72333047 55.51503471 54.65509020 C 26.42918648 55.51354714 54.10623513 C 25.46233383 56.39437122 54.56528315 C 25.76899845 57.30678723 55.59424026 C 25.06373696 59.03167409 56.99557371 H 26.51252664 59.73590311 58.30551230 H 29.03544076 56.43431942 56.11544454 H 28.47262555 54.81704794 54.28385672 H 26.18141783 54.81189719 53.30972550 H 24.45702693 56.40023122 54.14553829 H 23.25758836 58.50085658 55.72092492 C 24.02599199 59.94930232 57.46086689 C 22.72379093 59.89917083 56.87154043 C 21.72809566 60.78374551 57.32457233 C 21.99559787 61.69829039 58.32961399 H 20.74650261 60.72147758 56.85693077 C 23.26839497 61.76029910 58.91663663 C 24.25871256 60.89528027 58.48119144 H 21.20898359 62.37440670 58.66481089 H 23.47967051 62.47928157 59.70600087 H 25.23800123 60.96841424 58.95611324 O 28.47328077 58.37228952 57.78834063 NAME = C17H20N2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H20N2/c1-3-18(4-2)13-19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19/h5-12H,3-4,13H2,1-2H3 # SMILES : CCN(Cn1c2ccccc2c2c1cccc2)CC # Smarts: Unknown # Reference code: WADMOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.83569325 50.20280836 37.40698390 C 38.11303221 48.94979984 39.14492353 H 37.43542532 48.17973232 38.77751002 H 38.57479812 47.88950086 40.97026432 C 38.74987253 48.78408668 40.37199711 C 39.61756826 49.78339613 40.82704788 C 40.42186485 49.94361179 42.01543030 C 40.64095594 49.15133517 43.14755747 H 40.13799741 48.18961632 43.25250680 C 41.51024324 49.60566843 44.13594207 H 41.69000152 48.99849384 45.02246031 C 39.82970000 50.94160546 40.03143633 C 39.20064004 51.10874839 38.79475624 H 39.39292093 51.98158730 38.17357057 C 42.16288819 50.84253954 44.00008077 H 42.84293484 51.17833535 44.78280730 C 41.96310064 51.65271884 42.88334099 H 42.48413107 52.60489961 42.79323543 C 41.08560040 51.19669682 41.89490066 C 41.14104388 53.07973857 40.19739182 H 41.61165160 53.60529538 41.05180156 H 40.25591802 53.66771667 39.90584169 C 42.02272995 54.17883363 38.21125783 H 40.97393516 54.44195290 38.00091265 H 42.46732347 53.91996373 37.23980625 C 42.74903690 55.40300426 38.79185996 H 42.30720916 55.73409424 39.74182789 H 42.68666057 56.24468409 38.08855799 H 43.81407269 55.20060179 38.96847632 C 43.29555443 52.36241614 39.33611130 H 43.09122625 51.46638012 39.93805479 H 43.92163649 53.02453678 39.97403639 C 44.07789371 51.95143992 38.09388798 H 43.46131357 51.31891927 37.44153724 H 44.96784200 51.37914244 38.38632636 H 44.42371668 52.81448542 37.50907785 N 40.71133717 51.78980105 40.69251940 N 41.99684104 52.96493006 39.02850910 NAME = C27H42O4:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C27H42O4/c1-24(2)20-8-7-19-18(25(20,3)12-11-21(24)28)10-14-26(4)17(9-13-27(19,26)5)16-15-22(29)31-23(16)30-6/h7,16-18,20-21,23,28H,8-15H2,1-6H3/t16-,17-,18-,20-,21+,23+,25+,26-,27+/m0/s1 # SMILES : CO[C@@H]1OC(=O)C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C # Smarts: Unknown # Reference code: WAGMAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.99205914 26.23769443 38.17107910 C 45.08017438 28.38569636 39.33589832 H 45.29820732 29.44417784 39.13423498 H 45.93302698 27.81502282 38.94159389 C 43.83011464 27.97256630 38.56820683 H 43.95744502 28.22843031 37.49795902 C 42.55324943 28.70661750 39.07593247 C 42.44170773 28.52580228 40.62658065 C 41.31994710 28.06243904 38.40626584 H 40.41755065 28.66834991 38.55759313 H 41.10586484 27.06002534 38.80455579 H 41.46793051 27.98271121 37.31769267 O 44.34076024 25.69360669 49.65792032 O 43.17104487 25.79911930 51.58365577 O 44.43006959 25.00018877 47.43439258 C 44.93467892 28.13130499 40.83644369 H 45.85830100 28.44420724 41.34490616 H 44.84058743 27.04544321 40.99438295 H 42.30298590 27.43720608 40.74773989 C 41.19165602 29.18991522 41.22559265 H 40.28643580 28.70667190 40.82504481 C 41.14741901 29.14625585 42.72223306 H 40.23793813 29.53385156 43.18918738 C 42.15228461 28.71629472 43.49715481 C 43.43900453 28.17771381 42.87453277 H 43.26494932 27.11194761 42.63835094 C 43.71895670 28.83440869 41.47976853 C 44.63138489 28.19380089 43.85128442 H 45.00121337 29.22187813 43.96316721 H 45.46086980 27.63264765 43.40372101 C 44.33663765 27.59947083 45.25672399 H 44.74358940 26.58183349 45.31453576 H 44.88751648 28.19088103 46.00405301 C 42.83962897 27.55580148 45.62896677 C 42.10066910 28.79450248 45.01003654 C 40.71439218 28.70982971 45.68414510 H 40.06552015 28.00988280 45.14222968 H 40.19917180 29.67923672 45.69292645 C 41.00890564 28.19539372 47.11734365 H 40.33804457 27.36253839 47.37196061 H 40.83275941 28.96993390 47.87521799 C 42.49657472 27.72578050 47.13819231 H 43.11917836 28.55118633 47.52302956 C 42.21428238 26.23518836 45.11768033 H 42.81318426 25.38249961 45.45926429 H 42.16948564 26.19613607 44.02434480 H 41.18929975 26.08790493 45.48183464 C 42.71504276 26.54708270 48.09605299 H 42.16047821 25.66536783 47.74023239 C 44.17425442 26.08572651 48.26107823 H 44.91402591 26.88930482 48.08674487 C 42.29141711 26.84450678 49.54088252 H 42.41647318 27.91070190 49.79165542 H 41.25807849 26.57626165 49.78308335 C 43.25663565 26.06267493 50.41113042 C 45.80925787 24.62428944 47.38199462 H 45.88893827 23.84141448 46.62087950 C 42.60896071 30.16648665 38.58258404 H 42.56779498 30.18822497 37.48376403 H 43.51873188 30.69500288 38.88387083 H 41.75410893 30.74874733 38.94915799 H 41.11116566 30.24484321 40.90578600 C 44.00432120 30.33875395 41.64853232 H 44.83647036 30.49531199 42.34787898 H 43.13792371 30.88227401 42.04447551 H 44.29406891 30.81445791 40.70584134 C 42.72329310 30.15699985 45.43224690 H 43.76559664 30.27624745 45.11870054 H 42.67919713 30.31971934 46.51720277 H 42.14733326 30.95942610 44.95357960 H 46.43776991 25.48289761 47.09028161 H 46.15296319 24.23378847 48.35036414 NAME = C24H16Br4Si:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C24H16Br4Si/c25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24/h1-16H # SMILES : Brc1ccc(cc1)[Si](c1ccc(cc1)Br)(c1ccc(cc1)Br)c1ccc(cc1)Br # Smarts: Unknown # Reference code: WAGMOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 132, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.16736733 37.73586060 36.76127130 C 27.24763848 36.92162905 36.42398986 H 26.67308132 31.01028550 35.54018291 C 26.97496683 32.32223370 37.23475746 H 26.13535557 32.96171606 36.95554208 Br 22.10694821 32.55406294 43.31180011 C 26.78339557 35.52813911 38.38019897 C 25.70066988 36.36956207 38.68209621 H 25.07651912 36.16578670 39.55330812 C 25.38537599 37.47003929 37.88362791 H 24.54015590 38.11057780 38.12923576 C 25.80582227 33.59742212 40.58535324 C 25.50816626 34.35758189 41.73069977 H 26.14615213 35.19882947 42.00841042 C 24.41445938 34.05960617 42.54355562 H 24.19866160 34.65725529 43.42745315 C 23.60253183 32.97684882 42.20865970 C 23.86829242 32.19484613 41.08631861 H 23.22987546 31.34749559 40.84253890 C 24.96655856 32.51242319 40.28566375 H 25.17049509 31.88807139 39.41463271 Br 28.77034128 28.91286357 35.66184371 C 28.35103267 30.41213939 36.76127130 C 27.27076153 31.22637095 36.42398986 H 27.84531868 37.13771450 35.54018291 C 27.54343317 35.82576630 37.23475746 H 28.38304443 35.18628394 36.95554208 Br 32.41145179 35.59393707 43.31180011 Si 27.25920000 34.07400000 39.48240944 C 27.73500443 32.61986088 38.38019897 C 28.81773012 31.77843792 38.68209621 H 29.44188088 31.98221329 39.55330811 C 29.13302401 30.67796071 37.88362791 H 29.97824410 30.03742219 38.12923576 C 28.71257773 34.55057788 40.58535324 C 29.01023374 33.79041811 41.73069977 H 28.37224788 32.94917052 42.00841042 C 30.10394063 34.08839383 42.54355562 H 30.31973841 33.49074471 43.42745315 C 30.91586816 35.17115119 42.20865970 C 30.65010757 35.95315388 41.08631861 H 31.28852453 36.80050442 40.84253890 C 29.55184143 35.63557681 40.28566375 H 29.34790491 36.25992861 39.41463271 NAME = C34H32N4O2:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C34H32N4O2/c1-35-24-34(28-19-11-5-12-20-28,29-21-13-6-14-22-29)31-37(33(40)36(2)25-38(31)32(35)39)23-30(26-15-7-3-8-16-26)27-17-9-4-10-18-27/h3-23,31H,24-25H2,1-2H3/t31-/m0/s1 # SMILES : CN1CN2C(=O)N(C)CC([C@H]2N(C1=O)C=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: WAHFOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.60722304 31.72220936 29.04473814 H 36.30733955 32.55533210 29.81275882 C 29.26590132 32.09184810 28.85413394 C 28.36607958 31.25750221 28.19742283 H 27.32611802 31.56607546 28.09237702 C 34.16009207 32.64267076 29.70819699 C 31.02391068 30.50175380 28.49779179 H 32.06398254 30.19596615 28.58536668 C 30.12623896 29.66340578 27.83183686 H 30.48338049 28.71888622 27.42124742 C 28.79037857 30.03018710 27.68646332 H 28.08753650 29.37249200 27.17570387 O 31.68326480 31.07336304 33.67286121 C 32.93478553 32.05684349 30.05493849 C 32.97271474 30.86285419 30.79370702 H 32.04724605 30.36639545 31.07695672 C 28.24794628 32.23809943 32.00164178 C 29.51043499 31.78064468 32.19998854 H 29.67337339 30.73580444 32.46181371 C 27.15359911 31.24916341 31.91198515 C 34.18017228 30.29175615 31.18865734 H 34.16748752 29.37466019 31.77681106 C 35.37302458 32.07006855 30.09506796 C 27.35418029 29.99629451 31.30421096 H 28.31274796 29.77996273 30.83426889 C 35.38987548 30.89361739 30.84207279 H 36.33601295 30.44938067 31.15099387 C 25.88207730 31.53085825 32.44629941 H 25.70377705 32.49666039 32.91916657 C 26.33172401 29.05022940 31.26028142 H 26.51005631 28.08785363 30.77990785 C 25.07992424 29.33943341 31.80568739 C 24.86001628 30.58661174 32.39638914 H 23.88640511 30.82294781 32.82634629 N 32.27609004 35.10217096 29.22337932 C 31.71797335 33.86714529 28.69576274 H 32.34636100 33.52163671 27.85757994 H 30.72231778 34.06818991 28.26834882 H 28.90062699 33.04777956 29.22623843 H 34.18643415 33.57141417 29.14223237 C 32.73239086 36.07027367 28.24636441 H 33.07683142 36.96127043 28.77831387 H 31.91289971 36.33860796 27.56185558 H 33.56677388 35.67118963 27.64505688 O 33.18636068 36.28835864 30.96723945 N 30.69856203 32.53632429 32.15758111 N 31.90268358 34.44976556 31.42810043 C 30.98740257 33.40143154 31.00649563 H 30.02604468 33.84506789 30.71049172 C 31.70464740 32.15029721 33.08504963 N 32.63893288 33.13122810 33.26024472 C 31.59163434 32.70169358 29.71044070 C 32.50485061 35.34389240 30.55839399 C 27.91335315 33.67674917 31.86154993 C 32.29624781 34.46960600 32.81888182 H 31.48453250 34.87767360 33.44662657 H 33.16205776 35.13388399 32.89918458 C 27.06669546 34.12499615 30.83184976 H 26.63054422 33.39643378 30.14810823 C 33.88113154 32.86774285 33.95833128 H 33.93761115 33.41947946 34.90906086 H 34.73691302 33.14642919 33.32664308 H 33.92480185 31.79649073 34.17522072 C 28.42515921 34.62964628 32.75960340 H 29.05132296 34.29371382 33.58535778 C 27.31811874 36.41694743 31.56341662 H 27.09465350 37.47682714 31.44437914 C 28.13513445 35.98374572 32.61034764 H 28.54386691 36.70511870 33.31803811 C 26.77852631 35.48060147 30.67974793 H 26.12705860 35.80667537 29.86873377 NAME = C36H49NO7:GW5000.v0 # Number of atoms: 93 # Common name: Unknown # InChI=1S/C36H49NO7/c1-8-41-31(38)27-24-28(30(26-20-15-12-16-21-26)44-37-34(4,5)22-17-23-35(37,6)7)36(32(39)42-9-2,33(40)43-10-3)29(27)25-18-13-11-14-19-25/h11-16,18-21,27-30H,8-10,17,22-24H2,1-7H3/t27-,28-,29+,30+/m0/s1 # SMILES : CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@H](C[C@H]1[C@@H](c1ccccc1)ON1C(C)(C)CCCC1(C)C)C(=O)OCC # Smarts: Unknown # Reference code: WAJCOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 56.37668083 63.68704565 58.88274176 C 55.91735623 62.45076351 59.48568828 H 55.50770954 62.68063804 60.47986244 H 56.78204500 61.78698132 59.62125834 C 54.88293605 61.85958862 58.55385083 H 54.03194747 62.54053191 58.42319530 H 54.50583215 60.91533206 58.96867248 H 55.32150481 61.65531151 57.56917406 C 58.73202432 62.32212849 57.27196750 H 59.36612492 62.26633550 58.15638565 C 58.31242369 61.14122231 56.66128819 H 58.62158065 60.18083337 57.07472713 C 57.50929973 61.18582616 55.51962451 H 57.18772724 60.26222760 55.03823010 C 57.12896632 62.42244841 54.99580225 H 56.50791708 62.47008750 54.10111732 N 59.75554144 69.77673773 60.44509581 O 56.83669538 66.88464056 56.96641252 O 55.74722555 66.32563924 58.86708100 O 59.81915700 68.34077788 60.23955613 C 57.94733205 65.44525677 58.59317773 C 58.79289724 64.87377431 57.38122917 H 58.69561283 65.65389743 56.61164120 C 60.25392428 64.93565349 57.87664827 H 60.46167804 64.12332749 58.58646978 C 60.28913371 66.28825091 58.57634325 H 60.29819755 67.08194216 57.81590596 C 58.98997240 66.31863363 59.40367893 H 59.17028491 65.75672298 60.32984062 C 56.79150906 66.28731647 58.02540240 C 57.44503631 64.27236687 59.44902444 C 54.61592275 67.13893672 58.46221924 H 54.33467988 66.85941493 57.43783763 H 54.93441663 68.19089428 58.45151289 C 53.50868259 66.89098250 59.46165485 H 53.20228434 65.83690770 59.45571125 H 52.63433389 67.50406859 59.20553593 H 53.83233284 67.15673346 60.47513765 C 58.35056200 63.57028353 56.75932282 C 57.54843615 63.60177558 55.61130705 H 57.25208135 64.56804417 55.20143676 C 58.56711734 67.75013557 59.77293588 H 58.25767635 68.27590067 58.85921951 C 57.45077862 67.88590806 60.78351277 C 56.61150294 69.00452703 60.70000991 H 56.76564987 69.72062491 59.89321146 C 55.60474657 69.22022972 61.64061983 H 54.96668027 70.10093749 61.56286320 C 55.41895487 68.30886075 62.68181036 C 56.24190579 67.18377466 62.76739265 C 57.25022872 66.97539316 61.82730810 H 57.88015811 66.09105878 61.91372430 H 59.37101341 72.32830993 59.58606258 C 60.36659633 71.55678377 62.01976242 H 59.32324025 71.90388506 62.09302523 C 60.34456870 70.02858727 61.80587134 C 59.49703864 70.27250292 58.03364010 H 59.55061873 69.25978117 57.61792009 H 59.82538323 70.95987753 57.24183243 H 58.45125997 70.50466131 58.27194799 C 59.40150322 69.43703417 62.86299551 H 58.37326102 69.78452912 62.71386503 H 59.40469016 68.34260186 62.84242525 H 54.63389599 68.47179772 63.42046882 H 56.09840417 66.46286423 63.57242480 H 59.73628001 69.75648517 63.85957931 C 62.45894306 63.21430445 55.44548170 H 63.20760437 62.48197337 55.77048677 C 61.49496215 62.62370469 54.43052660 H 60.94963089 61.77217414 54.85687698 H 62.04900249 62.27686878 53.54740265 H 60.76275107 63.37186367 54.10263352 O 61.36683661 65.66272204 55.84940621 O 61.75150160 63.57090928 56.66428480 H 61.17335039 66.42251610 59.20800023 C 61.18802160 64.80630192 56.69248651 H 62.96523088 64.10605087 55.05504837 C 60.40010687 70.45906797 59.26700225 C 60.41418599 71.97246597 59.57634406 H 60.91495326 72.48009876 58.73835021 C 61.06711010 72.32353548 60.90614636 H 62.14297495 72.09014406 60.88704090 H 60.99620804 73.40620720 61.08779396 H 60.83590407 71.75295746 62.99525726 C 61.81165253 69.95477806 58.89192226 H 62.59561315 70.33927989 59.55221990 H 62.05668856 70.27535680 57.87020402 H 61.84832519 68.86055428 58.91673680 C 61.74495363 69.41292831 62.03593275 H 61.76795767 68.37530004 61.68315568 H 62.54976619 69.96338161 61.53818989 H 61.96675723 69.40785977 63.11179031 NAME = C39H24N3PS3:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C39H24N3PS3/c1-7-19-31(25(13-1)37-40-28-16-4-10-22-34(28)44-37)43(32-20-8-2-14-26(32)38-41-29-17-5-11-23-35(29)45-38)33-21-9-3-15-27(33)39-42-30-18-6-12-24-36(30)46-39/h1-24H # SMILES : c1ccc(c(c1)c1nc2c(s1)cccc2)P(c1ccccc1c1nc2c(s1)cccc2)c1ccccc1c1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: WAJQUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.77871197 26.32703247 36.28830211 H 30.75530180 26.04416423 36.53059733 H 32.33914531 26.68795519 38.32940830 C 31.53489760 30.48429511 31.24552305 C 31.43677630 31.89808122 31.13054354 C 30.35669120 32.59691574 31.67593452 C 29.37676764 31.86778318 32.34533308 C 29.46632274 30.46974915 32.46856998 C 30.53512563 29.77076512 31.92259663 H 30.28122739 33.67974645 31.58720528 H 28.52805605 32.39298515 32.78272705 H 28.68551980 29.92869084 33.00226204 H 30.62070076 28.68889374 32.01368335 C 32.82344247 26.20974306 28.32632581 H 32.81513701 26.18576156 27.23637411 N 33.87851533 26.68209289 33.31186742 C 36.54712929 26.03522569 31.09849420 C 37.60260896 25.21395245 31.49169354 C 38.52331434 25.66489110 32.43861002 C 38.37555624 26.93700006 32.97786708 C 31.92271273 25.43068433 29.05397521 C 31.95434007 25.47384858 30.44251812 C 32.87619707 26.28604726 31.12418039 C 32.86021471 26.32428853 32.58218601 C 33.56931800 26.71254261 34.65070976 C 32.23291341 26.34430461 34.96700543 C 32.67353632 26.68940697 37.29227831 C 33.99617070 27.05947672 36.98997922 C 34.45333021 27.07186482 35.67855870 H 35.83228894 25.66238037 30.36649267 H 37.70500467 24.22002553 31.05550374 H 39.35443497 25.03277695 32.74977616 H 31.20498982 24.78907596 28.54370823 H 31.26589800 24.85398775 31.01896663 H 34.67043706 27.34221626 37.79784678 H 35.47318721 27.36052834 35.42833028 C 37.18631545 30.05742540 28.29775106 C 36.46059784 31.19541566 27.94277412 C 35.22713489 31.42808250 28.53892596 H 34.42760883 27.63139145 28.40774156 H 38.15416657 29.85714296 27.83755533 H 36.84940563 31.89337454 27.20193616 H 34.64504090 32.30560596 28.25329206 S 37.81517509 29.43234398 34.82223430 S 32.81656152 32.50010939 30.26627069 P 34.85379098 28.32674313 31.27389506 N 36.53868208 30.08509321 32.64668269 N 32.64762998 29.93000654 30.65931640 C 36.37318507 27.32304131 31.62461161 C 37.31792551 27.77484924 32.58596624 C 37.18219880 29.09353034 33.19447650 C 36.49085805 31.18633108 33.46769411 C 37.14845576 31.03171707 34.71880682 C 37.18336492 32.07014642 35.65306243 C 36.54679193 33.26523579 35.32670846 C 35.88987384 33.42724186 34.09385320 C 35.85816655 32.39964707 33.16002448 C 33.79530781 27.08573802 30.39163330 C 33.73975782 27.02221392 28.99219727 C 35.43301278 29.37855714 29.86064734 C 36.67436467 29.17022598 29.24324257 C 34.69954173 30.53854649 29.49000304 C 33.41301118 30.83113517 30.11198903 H 39.10152590 27.30419411 33.70491855 H 37.68787972 31.95199261 36.61097634 H 36.55731519 34.08676601 36.04255701 H 35.39740923 34.37316448 33.87039943 H 35.34967314 32.50834775 32.20310596 H 37.25964128 28.29329473 29.51576327 NAME = C13H20O3(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H20O3/c1-13(2,3)11-6-4-5-7-12(11)16-9-10(15)8-14/h4-7,10,14-15H,8-9H2,1-3H3/t10-/m0/s1 # SMILES : OC[C@@H](COc1ccccc1C(C)(C)C)O # Smarts: Unknown # Reference code: WASHOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.84910839 52.23712499 48.79163651 H 21.96416207 52.38927603 52.13466527 H 20.66520369 53.59950083 50.36382668 H 18.88895887 51.09654642 50.46973097 H 18.36757983 52.77863061 50.76954254 H 21.79253707 51.52554291 54.17743577 H 20.99093409 51.67296317 48.87556423 H 20.65742135 51.17262073 52.24253324 O 21.41958122 51.75341398 49.74717358 O 20.12234752 53.11461139 52.81080845 C 20.51939797 52.51421233 50.54645323 C 19.07371589 52.14847682 50.20771733 C 20.33202765 53.11904059 54.16757796 C 18.58034959 55.02974229 54.29185613 C 21.23490460 52.24082434 54.77743208 C 20.88275859 52.22564484 51.99847915 C 19.28843571 55.94262752 53.26278973 H 19.72469556 55.37144397 52.43736839 C 17.44028417 54.23525147 53.61247687 H 17.81624232 53.57296520 52.82627485 H 16.71384829 54.92736756 53.16234488 H 16.90817657 53.61878477 54.34990595 H 20.85610682 53.22072341 58.01127195 H 22.13598112 51.58043080 56.61715642 H 19.27240359 54.75320338 56.93823766 C 19.58877592 54.05743008 54.93155552 C 19.81728698 54.05062558 56.31197776 C 21.42865304 52.27125217 56.15858410 C 20.71816975 53.18048898 56.93138598 C 17.92854126 55.95115049 55.33955420 H 17.36392507 55.38829009 56.09553781 H 20.09324072 56.51403496 53.74533962 H 18.56930426 56.66112207 52.84332419 H 17.22064712 56.62197152 54.83408388 H 18.66663871 56.58067608 55.85549156 NAME = C16H18O3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H18O3/c17-11-1-2-12-19-16-9-5-14(6-10-16)13-3-7-15(18)8-4-13/h3-10,17-18H,1-2,11-12H2 # SMILES : OCCCCOc1ccc(cc1)c1ccc(cc1)O # Smarts: Unknown # Reference code: WEBWEF01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 52.60452695 72.74589463 67.87826320 H 56.24145008 64.01194863 67.26662639 C 56.07078315 65.96148092 66.39309795 H 55.29351291 66.26185005 67.09241883 C 55.07367634 68.60961805 66.10276765 H 55.41057066 68.56066045 67.15395173 H 54.17457952 67.97519602 66.00531110 C 54.76723659 70.04321393 65.70407049 H 54.45838424 70.05825122 64.64739214 H 55.69523635 70.63241574 65.76856324 C 53.67867171 70.66941025 66.58044809 H 52.74689023 70.08616430 66.51379963 H 53.99194800 70.64097786 67.63886450 C 53.37485460 72.11515455 66.18940543 H 54.29366829 72.72727260 66.25629687 H 53.03307358 72.15967681 65.14536152 O 59.71916391 58.97705695 66.05398059 H 60.67464810 58.97644392 65.88483074 O 56.10616407 68.12675909 65.23918498 C 59.25378146 60.26240377 65.93894094 C 57.88646915 60.47744973 66.13681751 H 57.24302197 59.62721920 66.35974444 C 57.36639824 61.76271185 66.03039497 H 56.29359163 61.90826269 66.15912581 C 58.18109099 62.86907531 65.72875711 C 59.55091994 62.62734219 65.53447703 H 60.21990020 63.46238743 65.32549096 C 60.08536878 61.34513316 65.63582591 H 61.15673464 61.18774837 65.49124290 C 57.62002514 64.23210550 65.62134187 C 56.60745510 64.67599190 66.48298197 C 56.55044823 66.84668304 65.41950121 C 57.56289770 66.42228069 64.54662760 H 57.91908930 67.11438403 63.78429166 C 58.08278513 65.14025598 64.64930123 H 58.84930893 64.82364759 63.94143552 NAME = C29H42N4O6:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C29H42N4O6/c1-8-17-16-32-14-12-18(17)15-21(32)25(35)19-11-13-30-20-9-10-22(34)24(23(19)20)33(27(37)39-29(5,6)7)31-26(36)38-28(2,3)4/h9-11,13,17-18,21,25,34-35H,8,12,14-16H2,1-7H3,(H,31,36)/t17-,18-,21+,25-/m0/s1 # SMILES : CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1c(c(cc2)O)N(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O # Smarts: Unknown # Reference code: WENJIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 53.59341807 27.83323955 40.33118950 H 54.08794293 28.60296835 39.92909284 C 53.56764186 30.19210519 46.00075760 C 53.96290103 30.25811054 44.67444792 C 53.84853523 29.06896364 42.39417778 C 53.32672969 28.01702741 41.63413908 C 52.47756189 27.05551734 42.23790576 H 52.09882444 26.24645422 41.61493105 C 52.17039741 27.15192464 43.56579522 H 51.53130200 26.42184737 44.06029653 C 53.52590728 29.21838245 43.78265899 C 52.67061256 28.21074346 44.36983815 O 55.67028962 31.90413719 45.30809819 H 56.29427667 31.17246147 45.43976210 C 53.80995436 32.66116633 43.89559894 H 52.83926464 32.20282236 43.65901700 C 54.76781332 31.48847777 44.26954918 H 55.36180258 31.28281412 43.37995813 N 54.74621764 29.94738356 41.70557800 N 54.22553166 31.02935607 40.99888969 H 54.27629565 31.96212855 41.50026874 O 54.54849012 29.98344967 38.97125863 O 54.12246750 32.24153432 39.15633077 C 54.32679715 30.99721740 39.63429948 C 54.09571297 32.51251484 37.70007147 C 55.46753483 32.20882799 37.09392286 H 56.25228683 32.75389114 37.63525049 H 55.48638672 32.53655582 36.04584504 H 55.69093239 31.13779614 37.12890750 C 52.96837302 31.72200909 37.03388839 H 53.16864642 30.64612011 37.04860085 H 52.86550818 32.04391200 35.98886793 H 52.01432070 31.91218408 37.54287353 O 56.61894397 28.90725784 42.53185693 O 56.76517876 30.82642004 41.26016104 C 56.12303091 29.80702597 41.87855695 C 58.23753795 30.94386957 41.33432273 C 58.89365100 29.73199091 40.67132652 H 58.71461590 28.81739754 41.24534893 H 58.49959825 29.59484180 39.65593214 C 58.49378196 32.21547140 40.52482085 H 58.12697479 32.09671857 39.49732347 H 57.98232512 33.07397011 40.97868767 C 58.67418121 31.12839401 42.79024413 H 58.13796827 31.96959267 43.25095898 H 58.49005828 30.22257901 43.37717891 H 59.97733715 29.89550549 40.59899391 H 59.56927810 32.43045866 40.48854431 H 59.74829814 31.35436196 42.82505877 C 52.74402824 29.15127847 46.45965289 H 52.43801090 29.11462751 47.50880778 H 53.90013790 30.96442192 46.69312027 N 54.24193824 33.29884834 42.62237556 C 55.47688003 34.07960507 42.82157117 H 55.81369185 34.42585576 41.83487873 H 56.24561795 33.39468619 43.20281361 C 55.25695292 35.26441502 43.81017517 H 55.28289627 36.20853688 43.23793614 C 53.82195726 35.12257004 44.37142125 H 53.64559326 35.90189772 45.12690297 C 52.83358130 35.28332610 43.20407790 H 52.91841378 36.28857250 42.76717328 H 51.80103052 35.17486896 43.56601325 C 53.16692136 34.19315814 42.14779907 H 52.29107054 33.57002771 41.91847597 H 53.50612875 34.63294672 41.19978849 C 53.61528605 33.73337893 45.00357365 H 54.32310500 33.57390683 45.82391651 H 52.60520581 33.65956350 45.42853061 C 56.34832752 35.34978578 44.88403020 H 56.07290374 36.13233729 45.60967261 H 56.38506437 34.40267021 45.44304594 C 57.73524111 35.65675763 44.31290563 H 58.07765592 34.87102942 43.62349405 H 58.48587012 35.73526618 45.11045497 H 57.73894829 36.60621952 43.75737482 C 53.80456726 34.01298386 37.66425773 H 52.84169140 34.23215449 38.14332689 H 53.76406581 34.36571258 36.62595868 H 54.58974472 34.57168891 38.18997983 NAME = C10H10ClNO5S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H10ClNO5S/c1-3-16-10(15)12-8-7(9(14)18-2)5(11)4-6(13)17-8/h4H,3H2,1-2H3,(H,12,15) # SMILES : CCOC(=O)Nc1oc(=O)cc(c1C(=O)SC)Cl # Smarts: Unknown # Reference code: CATMOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.32616251 67.96419544 61.34906739 S 58.92792597 73.54786802 61.30404340 Cl 58.27765216 71.32113068 59.47999704 O 59.82840478 68.52341884 62.59633784 C 58.85865871 68.94855308 60.43234466 C 59.39271551 70.81840074 61.96093727 C 58.89286252 70.28484388 60.72581874 C 59.47757994 72.23127640 62.37957141 C 59.30535898 74.94329984 62.39295269 H 58.47022459 68.59366117 59.48269278 H 58.73302528 74.88115832 63.32380045 H 59.00415511 75.83115675 61.82476356 O 59.93263265 72.56492937 63.48928663 O 60.93493529 68.09127663 65.05990489 O 61.24000770 70.10524687 66.10117441 C 59.85436996 69.81787295 62.86446861 C 60.85586053 69.29545102 65.08092735 N 60.35757781 70.14246077 64.07710366 C 61.79174768 69.41174953 67.25367892 C 62.15442309 70.45949444 68.28234464 H 60.34987811 71.17541240 64.22864022 H 60.37539291 74.98717521 62.61887872 H 61.03934325 68.70356236 67.62765626 H 62.66451622 68.83013524 66.92569843 H 62.57584288 69.97002335 69.17016370 H 61.27201170 71.03238507 68.59416610 H 62.90284901 71.15953411 67.89007276 NAME = C14H24O2:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C14H24O2/c1-13(15)11-7-3-4-8-12(11)14(16-13)9-5-2-6-10-14/h11-12,15H,2-10H2,1H3/t11-,12-,13+/m0/s1 # SMILES : C[C@@]1(O)OC2([C@@H]3[C@@H]1CCCC3)CCCCC2 # Smarts: Unknown # Reference code: WETHUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.39462981 30.25904239 23.73436554 H 27.92705514 30.35700689 24.47709997 H 25.92495293 31.35377975 25.58285252 C 27.39152820 31.18186129 27.17586956 H 26.69066811 31.48312092 27.96848109 H 27.35956548 30.07997937 27.13642805 C 28.82078918 31.62372619 27.53881336 H 29.13873823 31.14316463 28.47718423 C 29.75621098 31.26186046 26.38882799 H 29.69315811 30.16898669 26.24323564 C 31.25744971 31.61162219 26.44412973 H 33.65514378 32.00126485 28.82532417 C 32.09869157 30.46762431 27.02513570 H 31.74762212 30.27610705 28.05433232 H 31.89242623 29.55796129 26.44249926 C 30.67439910 32.55476117 22.98242643 H 29.83911296 32.43396344 22.28175264 H 30.72145703 33.59976278 23.31314011 H 31.60875316 32.32237074 22.45280120 O 31.62905968 31.78714029 25.02812412 C 30.49881426 31.62212751 24.17218455 C 29.29769456 31.90650193 25.07758483 H 29.26977871 33.00213395 25.21816259 C 27.90372501 31.43843461 24.67900164 H 27.57044562 31.92864131 23.75158601 C 26.92327475 31.74726816 25.82462181 H 26.80922755 32.84146757 25.91354143 H 28.83383295 32.71120836 27.71826089 C 31.58084223 32.92929090 27.16791341 H 31.00972328 33.75074461 26.71022326 H 31.24010108 32.84673150 28.21325297 C 33.08048116 33.24634357 27.15025666 H 33.26852921 34.18188095 27.69777684 C 33.89885320 32.09920682 27.75267127 C 33.59986872 30.77552774 27.04009817 H 33.96094343 30.83217106 26.00116677 H 34.14596834 29.94866916 27.51818517 H 33.39851670 33.41896157 26.11034391 H 34.97393603 32.32689208 27.69871165 NAME = C13H19N3OS:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H19N3OS/c1-3-4-5-9-12(17)16-13(18)15-11-8-6-7-10(2)14-11/h6-8H,3-5,9H2,1-2H3,(H2,14,15,16,17,18) # SMILES : CCCCCC(=O)NC(=S)Nc1cccc(n1)C # Smarts: Unknown # Reference code: WEVLUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.78762076 33.66663634 25.96988328 H 38.03284536 32.12491880 25.12995280 C 39.88673011 33.15265126 25.65651257 H 40.26496576 33.77427270 26.48432597 C 40.08386465 33.90180130 24.33545596 H 39.46242335 34.81343778 24.33635168 H 39.70789224 33.28044342 23.50453107 H 38.32073525 32.23887152 26.87565629 H 40.50950320 32.24310509 25.65374287 C 41.54097259 34.28485447 24.06914262 H 42.16743064 33.37790100 24.06240931 C 41.72483322 35.04119874 22.74002306 H 41.37843662 34.42131717 21.89921682 S 45.81862996 33.47840941 20.34748895 O 43.64733866 36.44352858 23.11884779 N 43.90366511 34.63366808 21.72038600 H 43.43231874 33.84764794 21.28223736 N 45.92987447 35.70998928 21.93408555 H 45.34358573 36.31412258 22.53985180 N 47.47670961 37.21986192 22.61028070 H 41.91817867 34.91743420 24.88697410 H 41.12144720 35.95931373 22.74873215 C 43.16646792 35.46322106 22.54758428 C 45.26866149 34.67568605 21.36897477 C 47.26790404 36.12680150 21.86103840 C 48.27280894 35.50144763 21.10977880 H 48.05087015 34.61761507 20.51920787 C 48.70500433 37.75375768 22.65346213 C 48.86921240 38.97745404 23.51079278 H 48.58024235 38.75761314 24.54735609 H 48.20727415 39.78029864 23.15871053 C 49.54366365 36.06522574 21.16267712 H 50.35585658 35.61217300 20.59381376 C 49.77461492 37.20001427 21.93690105 H 50.76395007 37.65289038 21.98858787 H 49.90211042 39.34388917 23.50241012 NAME = C20H21IO:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H21IO/c21-18-13-7-12-17-19(18)22-14-20(17,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/t17-,18-,19-/m1/s1 # SMILES : I[C@@H]1CCC[C@@H]2[C@H]1OCC2(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: WIGPEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) I 49.60413406 24.77879782 30.11321961 O 46.97407085 21.62469128 31.44901973 C 47.34169965 22.87932943 30.83202560 H 47.31824904 23.66416935 31.60471094 C 48.77312702 22.74153830 30.31747370 H 49.40234098 22.32610164 31.11108444 C 48.89956490 21.96389246 29.01805590 H 48.66957182 20.91107985 29.26202596 H 49.93662163 21.98384217 28.65879254 C 47.92293339 22.46222849 27.95388500 H 48.02910136 21.86408648 27.03789584 H 48.17712562 23.49928279 27.68142341 C 46.48053128 22.38131440 28.45706718 H 46.21230910 21.32044468 28.58343835 H 45.78918498 22.77247479 27.69905011 C 46.25470900 23.14291198 29.77918983 H 46.19830307 24.21612789 29.55747190 C 44.99156819 22.63576307 30.54716508 C 45.59501612 21.35017456 31.16921666 H 45.10503556 21.05607749 32.10673470 H 45.53614793 20.50294883 30.46583204 C 44.51781439 23.59786024 31.65781271 C 43.55918521 23.14283329 32.57652119 H 43.18076032 22.12257872 32.50099345 C 43.05717022 23.97461166 33.57370175 H 42.31252182 23.59096407 34.27137933 C 43.49977237 25.29518107 33.67527656 C 44.44273138 25.76619568 32.76480626 H 44.79965872 26.79432597 32.82726864 C 44.94343830 24.92695843 31.76616699 H 45.68172663 25.33254879 31.07597809 C 43.79141387 22.39401477 29.63160882 C 43.13372199 21.16131891 29.55055691 H 43.47765288 20.31372894 30.14205085 C 42.02355675 20.99166456 28.71837945 H 41.52852211 20.02135269 28.67445565 C 41.55101599 22.05359863 27.95069155 H 40.68705700 21.92149812 27.29978942 C 42.19187926 23.29275260 28.03018163 H 41.82825378 24.13532314 27.44173547 C 43.29213697 23.45967779 28.86621115 H 43.76884611 24.43844283 28.93270980 NAME = C24H58N2P2Si2:GW5000.v0 # Number of atoms: 88 # Common name: Unknown # InChI=1S/C24H58N2P2Si2/c1-19(2)25(20(3)4)27(26(21(5)6)22(7)8)28(29(15,16)23(9,10)11)30(17,18)24(12,13)14/h19-22H,1-18H3 # SMILES : CC(N(P(P([Si](C(C)(C)C)(C)C)[Si](C(C)(C)C)(C)C)N(C(C)C)C(C)C)C(C)C)C # Smarts: Unknown # Reference code: WIHJOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.91452864 43.12511988 32.33146666 C 36.09140635 41.51039966 35.41659824 C 33.18214020 41.41958735 33.41691309 H 35.72709775 40.92104559 34.56837776 H 37.09501485 41.14408026 35.67833960 H 34.07257820 41.41950095 32.77928522 H 32.38424032 40.88055600 32.88558753 H 33.41077188 40.85717642 34.33070501 H 35.43158349 41.31406847 36.26891437 H 34.27614105 41.27179541 38.33619258 P 34.18566960 44.48690402 34.77579040 Si 36.18892952 43.36102765 35.02404292 C 37.17483301 43.59494571 33.36544403 C 38.59598476 43.02667497 33.55802449 C 36.50183792 42.83983583 32.20919719 C 37.27575394 45.08654395 33.00258769 Si 32.56330788 43.15174438 33.85366993 C 31.08522949 42.90204935 35.00231273 C 31.92618261 44.02675039 32.24637701 C 33.04969773 44.14892283 31.20524287 C 31.41633218 45.43617509 32.58660536 C 30.77133349 43.19996960 31.64767251 C 33.02684143 48.24883560 34.79501033 H 38.58809011 41.96268526 33.83466770 H 39.16556883 43.57197470 34.32268927 H 39.15959639 43.11041020 32.61346150 H 36.44326684 41.75850787 32.39791374 H 37.08164262 42.97524205 31.28048024 H 35.48850575 43.20786756 32.01286814 H 37.78910579 45.66856143 33.78132909 H 36.28530985 45.53617770 32.84915974 H 37.85250280 45.21138124 32.07061549 H 30.55824834 43.83992537 35.21028148 H 31.40011359 42.47467994 35.96076383 H 30.38008655 42.20175257 34.53162484 H 33.43372175 43.16863082 30.88841085 H 33.89277888 44.74058513 31.58937106 H 32.67681160 44.65917455 30.30084459 H 30.62276769 45.42550103 33.34712777 H 31.00373697 45.92053664 31.68533899 H 32.23049250 46.06951258 32.96076486 H 31.08018396 42.17952526 31.37932681 H 36.07097364 46.95229973 35.26261352 H 35.99808259 48.57583588 35.98324265 H 33.93337234 47.93997368 34.26092758 H 32.77000970 49.27191734 34.48404913 H 32.20998345 47.58715508 34.48059480 P 32.98614143 45.45808368 36.41954468 C 37.25528222 44.13080660 36.38989704 N 33.03159389 44.43693502 37.80524106 C 34.05865143 43.43100297 38.11303452 C 34.85310791 43.70415898 39.39967107 C 33.48963008 42.00452811 38.10731158 C 31.96908131 44.60683370 38.83140971 C 32.16840084 45.82937617 39.74067398 C 30.55193253 44.58051541 38.24950014 N 33.81315212 46.91063528 36.80030054 C 35.20855131 46.97922334 37.26689169 C 36.17656235 47.51301575 36.19907256 C 35.33955146 47.76001587 38.58150836 C 33.22015255 48.18489662 36.31610175 C 31.92273783 48.53733583 37.05108558 H 37.55144742 45.15907540 36.15784532 H 38.17121736 43.52829402 36.47460250 H 36.77511620 44.12574618 37.37354449 H 34.75698868 43.49020257 37.26912865 H 35.27331085 44.71777256 39.40448239 H 35.68357805 42.98949040 39.49052548 H 34.23076742 43.59214777 40.29919902 H 33.07274137 41.76493057 37.12175572 H 32.69609904 41.86961051 38.85583582 H 32.05510506 43.71793105 39.47514237 H 33.16918746 45.83675568 40.18743942 H 31.43260389 45.81687262 40.55790549 H 32.04129384 46.76420508 39.18463633 H 30.36045130 43.63963233 37.72158581 H 30.39054144 45.40385177 37.54130983 H 29.81452740 44.68020282 39.05793533 H 35.49160987 45.94020363 37.47808171 H 37.21618374 47.42440528 36.54431082 H 36.37497547 47.72365185 38.94879986 H 34.68261057 47.33975059 39.35122429 H 35.07576724 48.81982390 38.45372636 H 33.95567973 48.95895608 36.58059374 H 32.09422746 48.62486521 38.13126606 H 31.15646002 47.76797544 36.88346273 H 31.52289395 49.49528808 36.68910042 NAME = C36H32N4O3S2:GW5000.v0 # Number of atoms: 77 # Common name: Unknown # InChI=1S/C36H32N4O3S2/c1-43-27-16-18-29(19-17-27)45(41,42)40-32-15-9-8-14-30(32)35-33-22-25(23-34(35)40)31-24-37-39(26-10-4-2-5-11-26)36(31)38(33)20-21-44-28-12-6-3-7-13-28/h2-19,24-25,33H,20-23H2,1H3/t25-,33+/m0/s1 # SMILES : COc1ccc(cc1)S(=O)(=O)n1c2C[C@@H]3C[C@H](c2c2c1cccc2)N(c1c3cnn1c1ccccc1)CCSc1ccccc1 # Smarts: Unknown # Reference code: WIRDEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.88548229 20.28049017 33.42476821 C 35.22384613 19.94792795 32.24594247 C 34.28350066 20.81657952 31.68963416 C 33.99189441 22.01893677 32.33665348 C 34.63341339 22.35756697 33.52570717 H 31.99146071 27.63979469 33.92589957 H 35.45861045 19.00595542 31.75081175 H 33.77862045 20.55712728 30.75928895 H 33.24719647 22.69899741 31.92243212 H 34.38454549 23.27913510 34.04915283 C 32.79516481 25.77206381 37.21391229 C 31.49446870 26.22992649 37.00289386 C 31.23013959 26.89572848 35.80548336 C 32.23411946 27.11204492 34.84808291 C 33.53525180 26.67172222 35.07141690 C 33.82095505 25.99469857 36.26409672 C 35.02599859 25.43976222 36.81230829 C 34.73474756 24.87584091 38.02526464 N 33.35992823 25.07990752 38.31796277 S 32.41642477 23.84245663 39.09109018 O 33.23056460 23.33369312 40.17017758 O 31.12493660 24.43496239 39.34763532 C 32.27778978 22.62898570 37.81453941 C 33.28848925 21.66955905 37.65826013 C 33.23790587 20.78578249 36.59536530 C 32.18798292 20.86069468 35.66507733 C 31.17315366 21.81728479 35.82673465 C 31.22215399 22.70007362 36.90328217 O 32.24801780 19.96400188 34.64933183 C 31.25203562 20.02827180 33.63170365 H 30.71681359 26.07974614 37.74655672 H 30.22200312 27.26461414 35.61854375 H 34.31755714 26.84847197 34.33248097 H 34.10965062 21.61516096 38.36895435 H 34.02552274 20.04906931 36.44800975 H 30.34496669 21.88362670 35.12530875 H 30.43857347 23.44242936 37.03659957 H 31.24088355 21.01567551 33.14629631 H 30.25226922 19.79770441 34.03204885 H 31.53593378 19.27079661 32.89543048 C 37.12241921 24.46834656 33.94834764 S 39.48322229 24.29383238 32.46307576 C 39.13657530 22.59108205 32.06609306 C 38.50828115 22.29335001 30.84985468 C 38.30961311 20.96532828 30.46988559 C 38.71711363 19.92679782 31.30645712 C 39.32675814 20.22075033 32.52839314 C 39.54543973 21.54394564 32.90487860 H 36.78538972 25.41477429 33.50281568 H 36.82240890 23.67497436 33.25175390 H 38.17398328 23.10851190 30.20897393 H 37.81834077 20.74510179 29.52222985 H 38.55314638 18.89015421 31.01307217 H 39.64450956 19.41495955 33.19025324 H 40.04932051 21.76363660 33.84588622 H 36.62216649 19.61584613 33.86810155 C 36.38768093 25.38686399 36.18927821 C 37.44023069 25.20210943 37.30246470 C 37.04789280 23.96414978 38.12907758 C 35.75158151 24.25287261 38.93047458 N 36.39059040 24.27463767 35.20239567 C 36.48467765 23.04344056 35.83879855 N 36.25055546 21.80956745 35.27597726 N 36.50069742 20.80161649 36.17587623 C 36.83458049 21.42659559 37.30487942 C 36.83496353 22.83080637 37.16786520 C 38.65258456 24.45895854 34.08029420 H 36.58968051 26.30487469 35.61901609 H 37.46038046 26.10148253 37.93438997 H 38.44180717 25.07558805 36.87132408 H 37.84592807 23.72063583 38.84490492 H 35.96467543 24.93939943 39.76889149 H 35.38132902 23.33084096 39.39108664 H 37.07470730 20.83405923 38.18397698 H 38.97741990 23.64541265 34.74292556 H 39.03806024 25.39913615 34.49778896 NAME = C17H15BrN2O:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15BrN2O/c1-2-12-7-3-6-10-15(12)20-16(11-18)19-14-9-5-4-8-13(14)17(20)21/h3-10H,2,11H2,1H3 # SMILES : CCc1ccccc1n1c(CBr)nc2c(c1=O)cccc2 # Smarts: Unknown # Reference code: WIRPOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.96423195 36.80238257 29.74551454 C 46.09048200 37.47904692 28.41840933 H 45.79040026 38.52778628 28.42087884 H 47.10906006 37.34436788 28.05355760 C 42.46395447 40.46873319 29.63390375 H 41.83103104 41.31416936 29.36487993 C 42.00080937 39.16955942 29.44823709 H 41.00293514 39.00817984 29.03735843 C 42.77980621 38.04892266 29.77433632 C 42.20852856 36.66242814 29.61184109 H 41.73869986 36.59206776 28.61937187 H 43.01436644 35.91784624 29.61776183 C 44.78007935 36.59864200 31.89122560 N 44.95154951 37.19912928 30.61109188 N 46.83016880 35.86831924 30.01135074 C 46.73116138 35.21056271 31.21952332 C 46.58625478 33.82382307 33.65817181 H 46.53754081 33.27925257 34.60056218 C 45.67113244 34.83014603 33.38914680 H 44.89287148 35.10212491 34.10117588 C 45.73535020 35.52782300 32.17292946 O 43.89928060 36.98735194 32.64784168 C 44.06431297 38.29436248 30.28271795 C 44.53177271 39.59433625 30.49520442 H 45.52551126 39.73493979 30.92075299 C 43.73524842 40.68690659 30.16838514 H 44.10331923 41.69910216 30.33119844 C 41.17966635 36.31757252 30.70114968 H 40.79821729 35.29759138 30.55897157 H 41.63246952 36.38636030 31.69740205 H 40.32278866 37.00431744 30.67115874 C 47.65559834 34.18691539 31.51107879 H 48.41566685 33.95437992 30.76640372 C 47.57976309 33.50484662 32.71460555 H 48.29634345 32.71280058 32.93258101 NAME = C16H15NO4(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H15NO4/c1-16(2,3)21-15(19)17-9-8-11-10-6-4-5-7-12(10)20-14(18)13(11)17/h4-9H,1-3H3 # SMILES : O=c1oc2ccccc2c2c1n(cc2)C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: WIVLUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.24540221 41.72468054 29.94793556 O 44.49124941 39.22732886 26.69373693 H 44.24990727 41.48592195 27.95372827 H 44.89243990 42.68349115 30.30936586 H 46.17138111 42.83233565 32.52672096 O 46.99148550 37.41232727 29.66723347 H 48.91786788 38.82427149 33.61758485 H 48.35076041 36.71345983 27.38289913 H 46.03148347 35.60848081 25.69949666 H 45.90745053 36.08735562 27.40948121 H 46.91098043 37.45519964 23.96677426 H 45.63483088 38.54514145 24.56053124 N 45.54354913 39.93158517 28.62150684 C 46.14700298 40.83233052 30.59589705 C 46.32021498 39.72301043 29.76103100 C 46.97986146 38.50929394 30.18205626 O 47.67854743 38.65317141 31.39518013 C 47.60303381 39.75866059 32.20168877 C 48.32636894 39.71102166 33.39557249 C 48.26717985 40.79030117 34.27017351 C 47.48801855 41.91410031 33.96076246 C 46.77279900 41.95700943 32.77158027 C 46.82026937 40.88227912 31.86568488 C 45.48634837 39.20309622 27.38485023 O 46.65610537 38.62353369 27.16666547 C 46.81513349 37.56811461 26.11535619 C 48.24658760 37.09915066 26.36209813 C 45.81375071 36.44483317 26.37685916 C 46.65958913 38.20041872 24.73336693 H 48.82922370 40.75665682 35.20295659 H 47.44486565 42.75452650 34.65222222 H 48.50356928 36.30275350 25.65207402 H 48.95501160 37.92619480 26.22512036 H 44.78276367 36.76890777 26.19763989 H 47.34607581 39.04929567 24.61769430 NAME = C31H36O14:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C31H36O14/c1-14(32)41-18-19-26(5,11-9-17(34)39-8)29(37)24(36)25(3,4)45-31(29,38)28(19,7)30-22(44-30)23(35)43-20(16-10-12-40-13-16)27(30,6)21(18)42-15(2)33/h9-13,18-22,37-38H,1-8H3/b11-9-/t18-,19-,20+,21-,22-,26-,27-,28-,29+,30-,31+/m1/s1 # SMILES : COC(=O)/C=C\[C@]1(C)[C@H]2[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]3([C@]4([C@@]2([C@]2([C@]1(O)C(=O)C(O2)(C)C)O)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C # Smarts: Unknown # Reference code: WIZRAY01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.27956910 39.58053699 47.18868847 O 42.69066579 38.08369190 45.60288426 O 44.64708297 44.71270227 44.61714911 O 43.62770741 43.82024765 42.78124610 C 44.85006975 40.89168719 44.87033546 C 44.07742227 39.78830629 44.89226319 C 43.34188393 39.19481069 46.02804102 C 45.17319331 41.90049531 45.95241385 C 43.83488524 42.52023381 46.42635897 C 41.96030377 37.37171183 46.62107699 C 43.62388051 44.59457388 43.71322426 C 42.52840374 45.56513779 44.05028808 H 44.58569417 40.51515383 48.26101783 H 43.96857217 39.22864768 43.96373344 H 43.28523555 41.82377719 47.06126209 H 41.53008435 36.50370135 46.11495893 H 43.21132741 42.72484652 45.54961849 H 43.97616840 43.45478440 46.97024618 H 41.16950593 38.00473293 47.04245736 H 42.63599104 37.05790327 47.42605811 H 42.37702053 45.62697957 45.13405338 H 41.60410967 45.27065763 43.54651419 H 45.45281469 49.18310580 44.80681618 H 42.82954710 46.56043613 43.69313175 O 48.77016952 45.27265360 46.89164171 O 50.76345961 45.01323960 44.83971234 O 51.89340575 43.72757952 46.26234409 O 48.29787186 41.46583630 46.59463080 O 46.11107181 38.78723050 47.15256710 O 46.75453595 46.18984636 44.86916820 C 48.11525286 40.03642119 46.57757578 C 46.64458222 39.85241727 46.94427838 C 46.00033712 41.25219675 47.18218071 C 47.28287473 42.13229207 47.35036649 C 47.01542260 43.48019830 46.62443510 C 46.20920938 42.94147057 45.41989982 C 45.84474954 43.95954132 44.33943336 C 47.00111781 44.99104329 44.09583453 C 48.37106709 44.45567500 44.55340592 C 48.28901301 44.18259349 46.08205950 C 49.59427348 44.10123655 46.77743266 C 50.84401149 44.25374628 45.96700098 C 49.48572176 45.53882203 44.36167842 C 48.76802001 43.19385308 43.73832386 C 49.74536218 45.95587513 42.94796323 C 50.83834986 45.61330305 42.19819686 C 48.39194297 39.53003332 45.16109471 C 49.01907509 39.35690525 47.61199569 C 46.26394761 44.43197579 47.57309243 H 49.70838674 43.50356097 47.68175601 H 45.28922937 41.11575717 43.89341088 H 46.94037929 42.30928310 44.89940065 H 45.66395615 43.42939667 43.39495075 H 47.00792351 45.26106353 43.03308634 H 49.22642418 46.41343290 44.96896554 H 51.72472780 45.03115585 42.41169055 H 49.54491701 43.44780302 43.00858125 H 48.22008013 38.44797008 45.11018686 H 45.48264602 43.90823158 48.13141598 H 47.93026908 42.78100616 43.16493560 H 49.15172968 42.40316396 44.39049200 H 49.43612042 39.73519141 44.89185796 H 47.73965795 40.01930338 44.42684105 H 50.06865103 39.54920556 47.35521931 H 48.84123475 38.27434380 47.61855500 H 45.81245443 45.26299471 47.02180442 H 46.96625877 44.84656160 48.30120167 O 47.66443339 42.24905041 48.69517529 H 46.92134010 41.89917748 49.22606056 H 48.83051354 39.75520684 48.61504035 O 50.77200481 46.18383919 40.95985089 O 45.65156274 47.18770587 43.14213996 C 48.94835596 46.80833968 42.10701226 C 49.61298301 46.90440829 40.92163536 C 46.02100356 47.18493377 44.29871211 C 45.74055452 48.25840083 45.31395134 H 48.00328574 47.28611155 42.33812149 H 49.40863058 47.42386519 39.99391915 H 46.60535542 48.42263827 45.96624959 H 44.90736630 47.92640692 45.95011986 NAME = C33H29N5O4:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C33H29N5O4/c1-39-26-13-5-22(6-14-26)31-36-30-32(34-21-35-33(30)38(31)25-11-19-29(42-4)20-12-25)37(23-7-15-27(40-2)16-8-23)24-9-17-28(41-3)18-10-24/h5-21H,1-4H3 # SMILES : COc1ccc(cc1)n1c2[N]C=N[C](c2nc1c1ccc(cc1)OC)N(c1ccc(cc1)OC)c1ccc(cc1)OC # Smarts: Unknown # Reference code: WONWEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.33375735 11.79601462 17.05414642 C 27.03312938 11.27904663 16.98166020 C 26.19173003 11.37411465 18.09790538 C 26.65174752 11.98024633 19.26639785 C 25.37347281 10.16642236 15.67222201 H 27.47933584 9.68551071 23.08636079 H 28.97932917 11.71726937 16.18041015 H 25.17503348 10.98836987 18.07028752 H 25.99104769 12.05191528 20.12786432 H 25.30683277 9.75960242 14.65818429 H 25.20484132 9.35651488 16.40030982 H 24.59952524 10.93997643 15.80404719 N 27.93756460 11.28734369 21.87562066 N 27.78018163 11.34297155 24.28490615 N 28.19593202 13.56882003 25.19052268 N 28.42373526 13.13916489 20.52430818 C 27.72510308 10.75027773 23.08288308 C 28.09253458 12.63588814 24.16795005 C 28.33317310 13.35182695 22.97977052 C 28.24309216 12.59648563 21.78147483 C 27.95163075 12.48400026 19.34682192 C 28.78713596 12.38628055 18.22543378 C 29.15005927 14.35979542 20.35770017 C 30.45623974 14.48021894 20.82819311 C 27.85704677 13.31240559 26.55202385 C 28.24114584 12.10528098 28.61422019 C 28.57335292 12.36902816 27.28466102 H 29.79987499 12.78413707 18.27605627 H 30.92881628 13.63077833 21.32016668 H 29.39223302 11.83070811 26.81099455 C 27.46833922 11.66590464 31.30106319 H 28.81157586 11.36041186 29.16401218 H 26.98365629 11.68647965 32.28193886 H 27.38337913 10.65400494 30.87423284 H 28.53269265 11.92598797 31.41609411 O 31.12149202 18.00242339 19.91106901 O 29.58168374 19.72969011 27.07470214 N 28.58024863 14.67437649 23.25478814 C 28.50230545 14.78821107 24.57239347 C 31.15207914 15.68259515 20.70444670 C 30.53941172 16.77549866 20.08033176 C 29.23712483 16.64556418 19.57332119 C 28.55016515 15.44984136 19.71458793 C 32.43066341 18.18949474 20.43631421 C 28.75589186 16.05285692 25.26139229 C 28.58277651 17.23973466 24.53156156 C 28.84514629 18.48515526 25.09439917 C 29.29861576 18.56627345 26.41896664 C 29.49277141 17.38817853 27.15504971 C 29.22622816 16.15222278 26.58563594 C 29.40505720 20.95313407 26.36648928 C 26.78586494 13.98892306 27.14872419 C 26.45841861 13.74350113 28.47336457 H 32.16366825 15.75227024 21.09752797 H 28.77807282 17.50353256 19.08378039 H 27.53331657 15.35294292 19.33570863 H 32.69569058 19.22802838 20.21404663 H 33.16102488 17.51875520 19.95560168 H 32.45511177 18.03195326 21.52670446 H 28.24448085 17.16745375 23.49896572 H 28.69182366 19.38031890 24.49560704 H 29.86220164 17.46492124 28.17676423 H 29.40276597 15.25606275 27.17650242 H 29.68344182 21.74529727 27.06835391 H 30.05764664 21.00595457 25.48060266 H 28.35745110 21.09343005 26.05637886 H 26.21923918 14.71621346 26.56904996 H 25.63271935 14.26620734 28.95373066 O 26.77752337 12.62717327 30.50859464 C 27.18341601 12.79894841 29.21665981 NAME = C17H15NO3S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H15NO3S/c1-11-7-9-13(10-8-11)22-16(19)15-14(18-17(20)21-15)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,18,20)/t14-,15-/m1/s1 # SMILES : O=C1O[C@H]([C@H](N1)c1ccccc1)C(=O)Sc1ccc(cc1)C # Smarts: Unknown # Reference code: WOYSUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 52.87175608 24.94007996 25.94986553 H 53.48045732 24.16167932 25.72397801 C 52.85838911 26.14453946 25.13794801 H 52.30289333 25.98637892 24.20372259 C 51.97066560 27.03732663 26.08678562 H 50.91633391 26.96070740 25.77870146 O 52.11674430 26.47111177 27.39308660 C 54.23203353 26.69461547 24.79570780 C 54.41929580 27.34428453 23.57006470 H 53.58097312 27.43553643 22.87826497 C 55.65850391 27.88965179 23.23652108 H 55.78819098 28.39345540 22.27896114 C 56.72914823 27.78654285 24.12673624 H 57.70026179 28.20726668 23.86651133 C 56.55117186 27.13994210 25.35126907 H 57.38045456 27.06011603 26.05363109 C 55.30993584 26.59851815 25.68534447 H 55.18359956 26.10522653 26.64920060 C 52.35151298 28.51003037 26.04337329 O 52.08964607 29.18296504 25.06890456 S 53.23853553 29.05987942 27.49881067 O 52.79366654 24.45780188 28.23057360 C 53.73548300 30.67529412 26.95382107 C 53.16760346 31.81107801 27.53445610 C 53.59593100 33.07905233 27.13978399 H 53.14712615 33.96085175 27.59941546 C 54.58380972 33.23904646 26.16132585 C 55.14020094 32.08456288 25.58804435 H 55.91216620 32.18336232 24.82278945 C 54.73070837 30.81426773 25.97796253 H 55.17503670 29.92867830 25.52593135 C 55.03883435 34.60646739 25.72726310 H 54.82308024 34.77578046 24.66234510 H 56.12381098 34.72567717 25.85813249 H 54.54084305 35.39747288 26.30057884 H 52.39053822 31.70278706 28.29033534 NAME = C29H48O4:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C29H48O4/c1-19(2)8-7-9-21(4)26-15-17-29(32)27-13-11-23(31)18-24(33-22(5)30)12-10-20(3)25(27)14-16-28(26,29)6/h10,19,21,24-27,32H,7-9,11-18H2,1-6H3/b20-10+/t21-,24+,25-,26-,27-,28-,29-/m1/s1 # SMILES : CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CCC(=O)C[C@H](C/C=C/1\C)OC(=O)C)O)C)C # Smarts: Unknown # Reference code: WUCRES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.58251089 39.50758395 36.25941769 C 21.51204946 39.64224432 35.53478226 H 21.18181862 38.78323345 36.13778889 H 20.96839745 39.59857261 34.58111408 C 21.09626175 40.92696641 36.27371966 H 21.47042585 40.90781203 37.30576991 C 21.59396852 42.19383372 35.57682199 H 21.08136684 43.05858517 36.02572424 H 21.34471159 42.17829693 34.50719140 C 23.09301203 42.40412604 35.79843495 C 23.94718768 42.78840533 34.59613833 H 23.90754213 43.89247402 34.57216821 H 23.46686977 42.46007915 33.66624571 C 25.41290076 42.32801732 34.69071486 H 26.05743025 43.17654213 34.42662237 H 25.61236128 42.10529159 35.75140376 C 25.82292438 41.13485066 33.80017664 H 25.50846717 41.37462910 32.77108884 C 25.20083250 39.76798954 34.22921563 H 25.49841540 39.62345256 35.27871420 C 23.68386733 39.74854207 34.19056737 C 25.76634060 38.57474934 33.42307130 H 25.39621748 37.64983753 33.89017969 H 25.34440887 38.58201844 32.40663887 C 27.39812932 40.10972596 31.35967951 H 27.81717841 41.03183816 30.93726956 H 26.30848820 40.17573097 31.26532214 H 27.72152997 39.28190966 30.71523529 C 23.02202865 39.85334195 32.83879342 H 23.56492838 40.53644901 32.17105190 H 21.98560678 40.20275775 32.89988905 H 23.00376056 38.87505326 32.33432218 O 19.64227693 41.01570229 36.31776199 C 19.02456349 40.40496212 37.36892705 O 19.60580101 39.78721760 38.23622435 C 17.53514319 40.63121255 37.30825103 H 17.16673887 40.58349761 36.27751812 H 17.30958887 41.63462859 37.69603465 H 17.02815924 39.89203315 37.93440808 O 23.56448267 42.35455595 36.92352511 H 34.89070819 40.18945638 29.36662287 H 36.21686550 38.07250956 29.10287630 H 34.53210116 37.72595667 29.52311032 C 27.29692209 38.52858887 33.33100069 H 27.72789991 38.32153238 34.31969566 H 27.58508100 37.69554766 32.67693985 C 27.86269071 39.86007468 32.80990813 C 27.36397929 40.98626706 33.77521133 C 28.19157448 42.20257111 33.33751296 H 28.26592475 42.95138115 34.13803946 H 27.72050199 42.70570794 32.48051618 C 29.57037431 41.60927085 32.96430408 H 30.33290710 41.89948432 33.69634892 H 29.90793499 41.99765145 31.99190002 C 29.41176564 40.05750419 32.91072672 H 29.70932321 39.65134984 33.88990183 C 30.33030015 39.40604789 31.85152091 H 30.09656750 39.85685073 30.86942176 C 30.14666795 37.88666916 31.73392085 H 30.90017130 37.44554721 31.06876147 H 29.16678015 37.61261133 31.32587997 H 30.24604124 37.40178038 32.71653703 C 31.80562652 39.74386750 32.16141933 H 31.89282605 40.81544593 32.39482202 H 32.10390980 39.21188613 33.08228745 C 32.80109978 39.42649139 31.04133539 H 32.47851767 39.93661798 30.11665928 H 32.78714654 38.35022581 30.81499643 C 34.23004497 39.85890440 31.38236443 H 34.21906021 40.92584118 31.66327950 H 34.57120709 39.31640206 32.28241991 C 35.26689545 39.66187687 30.26213093 C 36.60574530 40.29970290 30.65159362 H 37.34515115 40.20755809 29.84363752 H 37.02824732 39.81229389 31.54382561 H 36.49021225 41.36842999 30.88128246 C 35.45886585 38.18598379 29.89053463 H 35.79723529 37.60474191 30.76250300 O 27.82512935 40.58790935 35.09492090 H 27.68496025 41.34337349 35.68604933 NAME = C24H15BrN2O2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C24H15BrN2O2S/c25-18-10-12-19(13-11-18)27-20(16-6-2-1-3-7-16)15-30-24(27)26-23(28)22-14-17-8-4-5-9-21(17)29-22/h1-15H/b26-24- # SMILES : Brc1ccc(cc1)n1/c(=N/C(=O)c2cc3c(o2)cccc3)/scc1c1ccccc1 # Smarts: Unknown # Reference code: WUDYOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.32220997 44.86226151 39.12700085 C 49.21078531 46.05758035 39.83470923 H 48.25205040 46.56577343 39.91250225 C 51.67314415 44.74472912 39.62095691 H 52.63577060 44.24463995 39.53705522 C 50.54562957 44.20181683 39.01022751 H 50.61767489 43.27090985 38.45161407 C 55.02169415 47.21329883 38.33670589 C 55.02934476 46.99846903 36.88387742 C 54.10319158 46.43394785 36.04427419 H 53.14715709 46.02980234 36.35572358 C 54.65558409 46.50320834 34.72703918 C 55.91539044 47.12552212 34.88264017 C 56.78229665 47.38212942 33.82760184 C 56.34838590 46.98961770 32.56222472 C 55.09793305 46.36754934 32.37189347 H 54.79954313 46.07807517 31.36462470 C 54.24314715 46.11831040 33.43929885 H 53.27773592 45.63749223 33.28340647 N 53.88270114 46.73365338 38.94397970 O 55.96010925 47.77211370 38.93156957 O 56.14354658 47.42796182 36.19478782 H 57.74507485 47.86387937 33.98801326 H 56.99074766 47.16834602 31.70044994 C 50.34561472 46.59916433 40.43556323 H 50.27532936 47.53573306 40.98634106 C 51.57077482 45.93876126 40.33678899 C 52.80107178 46.79763763 42.34633809 C 51.76577138 46.37459541 43.30320739 C 51.27067529 45.05933377 43.32536492 H 51.63876253 44.32846040 42.60690431 C 50.32041223 44.67920497 44.26935783 H 49.94888538 43.65475090 44.27522039 C 49.84964998 45.60035503 45.20789112 H 49.10382111 45.29992401 45.94328610 C 50.33836074 46.90742201 45.19715716 H 49.97326255 47.63450435 45.92227567 C 51.28552682 47.29356168 44.25000397 H 51.64978240 48.32065734 44.22693762 C 53.94964196 47.45605296 42.65051209 H 54.26290374 47.74227608 43.64840544 C 53.81529300 46.90941926 40.23648912 N 52.72805565 46.49089254 40.97686651 S 54.98857450 47.71066962 41.27616204 NAME = C34H42N4O6S:GW5000.v0 # Number of atoms: 87 # Common name: Unknown # InChI=1S/C34H42N4O6S/c1-7-19-21(9-3)31(43)35-27(19)15-25-17(5)23(11-13-29(39)40)33(37-25)45-34-24(12-14-30(41)42)18(6)26(38-34)16-28-20(8-2)22(10-4)32(44)36-28/h15-16,37-38H,7-14H2,1-6H3,(H,35,43)(H,36,44)(H,39,40)(H,41,42)/b27-15-,28-16- # SMILES : CC[C]1C(=O)NC(=C1CC)[CH]c1[nH]c(c(c1C)CCC(=O)O)Sc1[nH]c(c(c1CCC(=O)O)C)/C=C/1\NC(=O)C(=C1CC)CC # Smarts: Unknown # Reference code: WUHLOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.18097461 40.81332965 29.31529812 O 36.43821203 36.65417619 24.96137238 C 36.76829508 38.87152368 30.99751001 H 35.80954329 39.32877108 31.27720111 H 36.54061273 37.97063749 30.40673987 O 35.43210328 37.94940274 26.92717889 H 35.86891084 37.49317107 26.08439516 C 35.78015713 41.08134621 28.84846570 H 35.81723217 41.88039749 28.09528287 H 35.17028074 41.46886005 29.68068856 O 36.48793640 39.85942783 26.33052655 C 35.04387021 39.86596276 28.26037933 H 34.85067576 39.08944630 29.00958885 H 34.05103398 40.18328021 27.90013522 C 35.73577787 39.21880845 27.07950441 C 38.48981718 33.92487708 23.90102084 H 38.25027163 32.93487787 23.48991894 H 39.56828606 33.95731099 24.10634712 C 42.05246934 37.92911513 31.76120498 C 44.58439958 37.34737240 31.86687918 H 44.37230414 36.78755673 32.78969720 H 45.39764150 38.05105627 32.10183968 C 45.06718544 36.37980593 30.77207720 H 45.96419598 35.83597421 31.09781539 H 45.31638091 36.92651380 29.85363465 H 44.29133781 35.64225171 30.52635723 C 41.46753232 36.82666438 32.58847341 H 40.60090210 37.20124059 33.15394200 H 42.20543457 36.51380651 33.34137247 C 41.04678358 35.60531402 31.75224752 H 40.61740182 34.82186476 32.39107489 H 41.90876499 35.17906319 31.22294896 H 40.29842763 35.88002140 30.99738973 H 37.96079961 34.03283458 24.85653026 H 40.96931400 39.46487689 23.41400155 C 39.40918300 37.25791965 23.18342360 C 38.36211000 36.40759361 23.44899858 H 42.27860050 41.16365594 23.26857368 C 40.57531720 37.00371108 22.27929384 H 40.87984712 37.93995372 21.78755505 H 40.26079856 36.32793659 21.47077347 C 41.78237082 36.39144060 23.01149049 H 42.61816943 36.22530449 22.31859340 H 41.51692127 35.42670401 23.46278716 H 42.13201286 37.04866038 23.81844332 C 38.07869432 35.03927159 22.92283168 H 38.59164623 34.89606454 21.96036881 H 36.99939321 34.95538045 22.72333721 O 44.46767079 39.83047699 30.05705522 C 43.45381588 39.28716864 30.56539350 C 43.37892554 38.12902559 31.46037336 C 41.26428142 38.93849494 31.06133592 C 39.89837249 39.05470762 31.05060450 H 39.37189928 38.33282302 31.67399399 C 39.03747083 39.92108981 30.31872064 C 37.62619480 39.83953967 30.24420027 C 38.32492249 41.49155546 28.87399019 C 39.51339830 42.12810756 26.52905893 C 40.77566521 42.53189482 26.07417000 C 41.13845080 41.62757012 25.04462118 C 40.10405554 40.66901684 24.92170302 C 40.10911829 39.52035437 24.08025639 C 39.25148573 38.45351036 24.00542258 C 37.50965158 37.06265555 24.44505701 N 42.17005726 39.71593157 30.35186606 H 42.01710951 40.61500152 29.87298327 N 39.42232292 40.95386509 29.48426586 H 40.35433281 41.33872174 29.32873126 N 39.12317063 41.02147656 25.82981384 H 38.20841215 40.59628936 25.98256374 N 38.09382367 38.26438715 24.74859680 H 37.56824852 38.94585689 25.31455463 H 37.24648594 38.53854302 31.92721686 O 44.14588283 41.62441494 28.25961999 H 44.20847794 40.91926714 29.03954560 C 41.56389630 43.68740170 26.61775857 H 40.98853590 44.13868303 27.43779158 H 41.67089548 44.46919590 25.84829308 O 42.05973425 42.11305632 28.98656791 C 42.97376174 43.33719069 27.12231917 H 43.64051425 43.01444337 26.31430552 H 43.44080229 44.24077930 27.54846390 C 43.01203053 42.28684473 28.21190275 C 42.40187302 41.65395082 24.24239582 H 42.72095956 42.68584177 24.04261506 H 43.23295903 41.14920064 24.75907631 NAME = C34H31NO6:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C34H31NO6/c1-38-24-17-13-21(14-18-24)28-29(33(37)40-3)35-30(22-15-19-25(39-2)20-16-22)34(28)31(36)26-11-7-8-12-27(26)41-32(34)23-9-5-4-6-10-23/h4-20,28-30,32,35H,1-3H3/t28-,29+,30+,32+,34-/m1/s1 # SMILES : COc1ccc(cc1)[C@@H]1N[C@@H]([C@H]([C@]21[C@@H](Oc1c(C2=O)cccc1)c1ccccc1)c1ccc(cc1)OC)C(=O)OC # Smarts: Unknown # Reference code: WUMCOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.75512117 40.93745388 41.17703355 H 47.68702179 41.32506276 40.16147358 H 46.00649504 41.95846575 41.87382075 C 43.22140316 40.33191245 40.78102114 H 42.48210226 41.07883806 40.49169797 C 43.90547783 39.60913341 39.80291092 H 43.70551816 39.79116911 38.74702742 C 50.73081367 38.86383604 40.75677652 H 51.28092677 38.75453501 39.81688596 C 44.85109033 38.65651678 40.18532055 H 45.39968985 38.09376446 39.43025646 C 45.10711946 38.43681215 41.53607983 O 43.86044588 37.82339367 44.46751381 N 46.49073965 40.65464859 46.71794329 H 46.23765121 40.99486874 47.64553632 O 43.32221281 41.75965641 45.53834348 C 44.77800538 38.85001746 43.97224533 H 45.73885582 38.31966080 43.96581373 C 46.45073527 41.75261500 45.76373775 H 47.46773686 42.11574805 45.53129608 C 45.83256788 41.18176980 44.45913574 H 45.20393467 41.95312360 44.00139013 C 43.51297291 40.56834618 45.29859970 C 44.90346588 40.02596993 44.96120916 O 42.20113913 37.36516765 50.28188283 C 42.43547601 39.56872510 45.36806963 C 45.63956696 39.54110097 46.30099516 H 46.27207123 38.69528984 45.97176577 C 41.17929525 39.91016240 45.89704282 H 41.02681746 40.94461411 46.20337869 C 40.18782818 38.95421347 46.04624738 H 39.21886759 39.22418231 46.46384297 C 46.89216434 40.78614966 43.45126516 C 40.44671371 37.62847279 45.66314094 H 39.67411273 36.86848446 45.78175033 C 47.95759456 39.93343041 43.76174382 H 48.07400022 39.55344041 44.77807921 C 41.67613958 37.26765208 45.12850721 H 41.88793354 36.24463957 44.82169219 C 42.67378540 38.23809380 44.97365227 C 48.90063064 39.55918848 42.80128385 H 49.71082432 38.89139719 43.08617726 C 44.43465021 39.16179000 42.52828054 C 48.79636846 40.05578960 41.49595129 C 43.48223487 40.11170891 42.13372569 H 42.94273229 40.70083867 42.87288918 C 46.82527444 41.29094310 42.14373406 H 50.36834265 37.87536456 41.08240316 H 51.40438780 39.27490353 41.52579622 C 44.76510254 39.01336260 47.41787504 H 45.86618918 37.71198481 41.83344688 C 44.05594951 39.86140137 48.27461616 H 44.15141500 40.94390778 48.17806422 C 43.19383935 39.35408046 49.24750827 H 42.65223672 40.04822307 49.88615179 C 43.03044820 37.96986789 49.37844271 C 43.75809347 37.10771606 48.54638771 H 43.63490524 36.03242234 48.66896431 C 44.61442592 37.63013669 47.58817714 H 45.16390644 36.95046818 46.93554047 C 41.42664293 38.20393039 51.13203857 H 40.83246026 37.52864545 51.75574192 H 40.75138070 38.85357708 50.55238220 H 42.06495430 38.82755601 51.77829276 O 45.36745952 43.06357638 47.50315661 O 45.60260205 43.95021861 45.42785818 C 45.71823174 42.96637567 46.34296965 C 44.88713703 45.11947114 45.87473026 H 44.90902583 45.81516035 45.03144860 H 45.37370670 45.56012411 46.75342809 H 43.85426413 44.84986399 46.12724886 NAME = C22H19BrN2O4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H19BrN2O4/c23-18-13-7-8-14-19(18)24-22(28)25(29-15-16-9-3-1-4-10-16)21(27)20(26)17-11-5-2-6-12-17/h1-14,21,27H,15H2,(H,24,28)/t21-/m1/s1 # SMILES : O=C([C@H](N(C(=O)Nc1ccccc1Br)OCc1ccccc1)O)c1ccccc1 # Smarts: Unknown # Reference code: WURZOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 51.35971015 32.82207421 30.76942411 C 51.23879005 33.73496473 28.81018428 H 50.82192637 32.85042739 28.32918127 C 51.47268871 34.89433804 28.06373638 H 51.23883203 34.91272875 26.99916985 H 52.59585882 36.92096678 32.67955618 C 52.07563859 34.84904345 30.79590157 C 52.00442852 36.02919817 28.68003427 H 52.18584526 36.93266560 28.09872287 C 52.30823269 36.01154617 30.03939179 H 52.73311978 36.90189727 30.50127819 Br 59.15443256 36.25334468 33.52797554 O 54.37723634 38.32630647 32.17939315 O 52.95558577 35.79420806 34.34555028 H 52.79275536 34.83476177 34.47456434 O 52.12824528 33.77315153 32.91875572 O 55.23870893 34.98398726 32.92840178 N 54.43306407 36.05661759 32.47323590 N 56.37492633 37.29249147 32.77724394 H 56.70838013 36.38866626 33.11498776 C 55.03723625 37.33560196 32.47777884 C 57.31545244 38.31823951 32.70631194 C 58.66067941 38.03184710 33.01783769 C 59.64980843 39.00684822 32.96610448 H 60.67576958 38.74378988 33.21638127 C 53.04767830 35.96095021 32.96666426 C 52.37305701 34.77107107 32.24660629 C 55.63414602 34.14218319 31.79804614 H 56.32526792 34.70474009 31.15132099 H 54.73535607 33.89242781 31.21717026 C 56.28285942 32.92020573 32.37163641 C 55.50076200 31.94571859 33.00751041 H 54.42013868 32.08199174 33.07141193 C 56.09968884 30.81601725 33.56100238 H 55.48525374 30.06302174 34.05433177 C 57.48464883 30.64645143 33.48088265 H 57.95143590 29.76054049 33.91143201 C 58.26901070 31.61159512 32.84820527 H 59.34932771 31.48270930 32.78321636 C 57.66906067 32.74617979 32.29978081 H 58.28026639 33.50548822 31.80973639 C 59.31595982 40.30862259 32.59236615 H 60.08975484 41.07388742 32.55132332 C 57.99122745 40.61234440 32.27842216 H 57.71742042 41.62624297 31.98817414 C 56.99943832 39.63751543 32.33501692 H 55.96461262 39.87164495 32.10177830 NAME = C34H44N2O5S:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C34H44N2O5S/c1-5-35(6-2)31(38)25-13-11-24(12-14-25)28-22-33(41-29-10-8-7-9-27(28)29)17-19-36(20-18-33)42(39,40)23-34-16-15-26(21-30(34)37)32(34,3)4/h7-14,26,28H,5-6,15-23H2,1-4H3/t26-,28+,34-/m1/s1 # SMILES : CCN(C(=O)c1ccc(cc1)[C@@H]1C[C@@]2(CCN(CC2)S(=O)(=O)C[C@]23CC[C@@H](C3(C)C)CC2=O)Oc2c1cccc2)CC # Smarts: Unknown # Reference code: WUTTUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 21.42937285 40.81603863 37.42606949 N 23.07789849 40.71494722 37.22445753 O 20.78704147 40.06437214 41.94613346 O 21.05916101 42.18899708 37.13695007 O 20.85707948 39.71705084 36.67028376 O 26.35202424 40.29492567 38.30175708 C 19.81208059 40.35218894 41.28239236 C 18.35323041 40.34129820 41.73442710 H 18.21929211 40.97861272 42.61946076 H 18.07381870 39.32016729 42.02933613 C 17.63041367 40.84117203 40.47724128 H 16.55962889 40.60373384 40.44617125 C 17.95694686 42.34452934 40.34719534 H 17.77239197 42.87725015 41.28911602 H 17.34214759 42.82803193 39.57887342 C 19.46031224 42.34401575 39.95106316 H 19.64240159 42.85141459 38.99737977 H 20.10066402 42.82842134 40.70071519 C 19.81224369 40.82643237 39.81039967 C 18.45665609 40.20617263 39.30758085 C 18.46788605 38.67057815 39.29923707 H 19.07538455 38.30426119 38.46114378 H 17.44923899 38.28142267 39.16100785 H 18.87173006 38.22520986 40.21813788 C 17.96516644 40.68752471 37.93506821 H 18.49233776 40.17157598 37.12583444 H 18.09595576 41.76268502 37.77324110 H 16.89280637 40.46193579 37.83657665 C 21.15831840 40.49006289 39.18647228 H 21.38831987 39.42290372 39.31092219 H 21.94310605 41.04961235 39.71729484 C 23.91312012 41.80033061 37.75443101 H 24.14463697 41.63486970 38.82288295 H 23.35556660 42.73787629 37.65980812 C 25.21144733 41.87111307 36.95150431 H 24.98111325 42.16812473 35.91832695 H 25.86891701 42.63785378 37.38490152 C 25.96109129 40.53471110 36.91929624 C 25.00535075 39.41277493 36.46836575 H 24.76572163 39.56091582 35.40484676 H 25.49698128 38.43454749 36.56429237 C 23.71319772 39.39164931 37.28279153 H 23.01325529 38.65915597 36.86801792 H 23.93951875 39.10889913 38.32752145 C 27.29467889 39.32551242 38.52662624 C 27.38367548 38.85636870 39.84419397 H 26.70705239 39.27326926 40.58958512 C 28.31434775 37.87899684 40.17507309 C 28.15045987 38.82937365 37.52829356 C 28.06293826 39.34661315 36.10290812 H 27.54846668 38.58143923 35.49598220 C 27.21765677 40.63342182 36.05543932 H 26.94477107 40.86214486 35.01586173 H 27.81663704 41.48133943 36.42091324 H 28.92186480 38.47279123 33.66827381 C 29.16020060 37.35602927 39.19159214 H 29.88667705 36.58399130 39.44197638 H 33.70356656 36.00162029 33.54198879 H 34.44425166 36.89572840 32.20239696 H 32.71533558 37.10062530 32.55498386 N 34.11696539 39.41582917 33.34719004 O 33.36449569 41.55712445 33.08214485 H 31.09787094 38.89031361 32.56074232 C 33.18442011 40.41000281 33.49921702 C 35.36101498 39.74915372 32.64747949 H 35.11103370 40.48898931 31.87789484 H 35.71550466 38.84055834 32.13999905 C 36.44286990 40.30762689 33.57338615 H 37.35936839 40.51535685 33.00472019 H 36.70032028 39.59953444 34.37331335 H 36.10544310 41.24467634 34.03265678 C 29.07097723 37.83553065 37.88839760 H 29.74165768 37.44662510 37.12079287 C 29.41486358 39.57479086 35.45302214 C 30.40690118 40.33815830 36.08609251 H 30.22522455 40.73454423 37.08613154 C 31.62420611 40.58720522 35.46104992 H 32.37852714 41.19849566 35.95668855 C 31.89416296 40.05708613 34.19226724 C 30.91019457 39.29480119 33.55552551 C 29.68410961 39.06337724 34.18017981 C 34.02294955 38.10070893 33.98070773 H 33.25737743 38.15261681 34.76338414 H 34.97829253 37.90047985 34.49233780 C 33.70379857 36.96306160 33.01057821 NAME = C26H46O2Si:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C26H46O2Si/c1-17(2)22-16-21-15-14-18(3)12-11-13-19(4)25(23(22)24(27)20(21)5)28-29(9,10)26(6,7)8/h13-14,17,20-23,25H,11-12,15-16H2,1-10H3/b18-14+,19-13+/t20-,21-,22+,23+,25-/m0/s1 # SMILES : C/C/1=C\C[C@H]2C[C@@H]([C@@H]([C@H](/C(=C/CC1)/C)O[Si](C(C)(C)C)(C)C)C(=O)[C@H]2C)C(C)C # Smarts: Unknown # Reference code: WUWPEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.94027189 59.12664723 54.13615046 H 42.33676166 58.94678213 54.84325840 H 43.29838704 57.50617380 54.44324743 C 47.02949136 57.30907272 53.80323198 H 45.96171887 57.30622065 53.53469598 H 47.45331811 56.37635750 53.39927949 H 47.49671318 58.14868081 53.27749109 H 44.90865994 63.20388073 53.29076359 Si 41.15517451 60.37135972 57.92443446 O 46.01354376 59.91121934 58.71324133 O 42.38318358 60.35666296 56.78676070 C 44.72552973 60.93670490 56.94873571 H 44.30123419 61.74845443 57.56874041 C 43.67207512 59.80111849 57.07953985 H 43.72982739 59.48827732 58.13387336 C 43.91402035 58.55133619 56.23791128 C 44.58871424 57.53437471 56.80267543 H 44.90832366 57.66815843 57.84130003 C 45.06641830 56.27087174 56.15705092 H 44.64065378 56.14320793 55.15271437 H 44.73696568 55.40051668 56.74785874 C 46.61916894 56.22389501 56.07864675 H 47.02256712 56.23849526 57.10159955 H 46.91375396 55.26012824 55.63098918 C 47.21485563 57.37022056 55.29477608 C 47.82123821 58.37748972 55.94991440 H 47.87176655 58.28075406 57.03857564 C 46.02062877 60.59087880 57.69773913 C 47.28222731 61.24406738 57.15728217 H 47.02838786 62.31938430 57.16336717 C 47.50369335 60.90690201 55.64790782 H 48.06223079 61.76033996 55.23029309 C 46.16325712 60.76602536 54.89957000 H 45.90506944 59.69838507 54.89352029 C 44.95757283 61.49335897 55.51966932 H 44.07479289 61.21252869 54.92225577 C 43.34955207 58.52478202 54.84298341 C 44.98435013 63.04845241 55.46964455 C 41.62434980 61.53045607 59.33324945 H 42.57380040 61.21312356 59.78830247 H 40.86402628 61.52715682 60.12646465 H 41.74733347 62.56487186 58.98493326 C 40.89867449 58.63929339 58.61422303 H 40.71760143 57.91303024 57.81125335 H 40.04593305 58.60917113 59.30654716 H 41.78609219 58.30535114 59.16952888 C 39.62120600 60.99226971 56.97193965 C 38.44436503 61.15480679 57.95287192 H 37.54368393 61.49398359 57.41426804 H 38.65542733 61.90051270 58.73272155 H 38.18533006 60.20992183 58.45254413 C 39.93036737 62.34811170 56.31044250 H 40.75008746 62.26468186 55.58540259 H 40.21131645 63.11633442 57.04527574 H 39.04238124 62.72090035 55.77245773 C 39.24199298 59.97381682 55.88007061 H 38.96964207 58.99598980 56.30186375 H 40.06408532 59.81576901 55.16820656 H 38.37223155 60.33541805 55.30606343 C 45.50516694 63.58862440 54.13241199 H 46.55392150 63.32126368 53.94990957 H 45.43656423 64.68492924 54.10699372 H 45.65871253 63.42184884 56.25999466 C 43.58772637 63.61988729 55.74826160 H 43.61539162 64.71623034 55.81322170 H 43.15387175 63.23977560 56.68206334 H 42.89356377 63.34877762 54.93908799 H 48.53568305 59.57487781 54.30652395 C 48.38578702 59.65076560 55.39362856 H 49.38444046 59.82564171 55.82246148 C 48.49560610 61.06148789 58.06353105 H 48.29389379 61.47099165 59.06103155 H 49.36925396 61.58417636 57.65059109 H 48.75859749 60.00621810 58.20189016 NAME = C10H7FO2(2):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H7FO2/c1-6-2-4-8-7(10(6)11)3-5-9(12)13-8/h2-5H,1H3 # SMILES : O=c1ccc2c(o1)ccc(c2F)C # Smarts: Unknown # Reference code: CAXQEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.74772804 34.78050595 40.28626285 F 39.11112813 37.26433746 38.17640814 C 34.82135014 35.25404223 39.99349366 C 35.26280294 35.66084489 38.66963011 C 36.49399744 36.18455944 38.44912333 C 38.70486643 36.88531901 39.41608198 C 39.58231338 37.04316941 40.48126906 C 36.99457253 35.96199527 40.82837083 C 37.41077173 36.35376980 39.53810007 H 34.54051602 35.51739678 37.86926618 H 36.80207013 36.48234722 37.44723957 C 39.10924084 36.63410094 41.74124213 C 37.83888057 36.10016495 41.92911693 H 39.77018099 36.74290937 42.60184520 H 37.48974336 35.78911042 42.91158239 C 40.95571490 37.61988924 40.28172479 H 41.54965892 37.01288647 39.58435795 H 41.49470058 37.67034125 41.23458283 H 40.90918379 38.63377210 39.86064896 NAME = C36H30F6:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C36H30F6/c37-34(38)19-7-13-22-10-1-4-16-25(22)28-29-26-17-5-2-11-23(26)14-8-20-35(39,40)32(29)33-30(31(28)34)27-18-6-3-12-24(27)15-9-21-36(33,41)42/h1-6,10-12,16-18H,7-9,13-15,19-21H2 # SMILES : FC1(F)CCCc2c(c3c1c1c4ccccc4CCCC(c1c1c3c3ccccc3CCCC1(F)F)(F)F)cccc2 # Smarts: Unknown # Reference code: XACLEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.07651859 22.93528791 19.63077441 H 13.65904707 23.05915833 18.70842195 H 12.26000598 22.23820098 19.40314082 C 12.46798112 24.28620305 20.03584615 H 11.76155651 24.14989775 20.86421224 H 11.86881503 24.60987646 19.17238066 F 11.73511424 22.15471769 22.17662054 C 11.16750875 23.58046273 24.79369146 H 10.30868685 23.54791137 25.47968600 H 10.82174031 24.09736724 23.88684282 C 11.52384856 22.12481497 24.47471913 H 10.61178182 21.59826522 24.15951817 H 11.88665743 21.60356824 25.36593636 H 13.06338017 26.37926201 20.04129227 C 16.05850003 24.32890051 23.02185820 C 13.84414748 22.56732703 23.19053718 C 14.40960383 22.88593088 21.92985453 C 15.43500358 23.85590373 21.84024183 C 17.06693012 25.48677022 22.93798662 C 14.00569991 22.19108001 20.61247806 C 13.46910104 25.42295262 20.39832786 H 13.54551682 25.50967362 21.48986470 C 14.84082786 25.20913646 19.81657092 C 15.17828861 25.75031302 18.57071187 C 16.41554591 25.49699643 17.98328126 C 17.33785960 24.68418376 18.64368068 H 18.30346737 24.46468081 18.18885379 C 17.02498062 24.15232068 19.89025918 H 17.74035986 23.51341710 20.40275388 C 15.78829221 24.41311437 20.49213127 F 18.24059656 25.00403899 22.35315374 F 12.68822861 20.47767345 23.31019663 F 13.48996037 20.94081200 20.87821701 F 15.19290032 21.88270676 19.94554384 C 15.71999933 23.74019082 24.25086757 C 14.54878355 22.94615933 24.34809155 H 18.14845250 25.66291002 24.78653800 C 16.34139654 25.00129343 26.36616829 C 17.04051266 25.03345737 27.57597208 C 17.94370999 24.02477517 27.91258985 H 18.47609135 24.06482608 28.86278429 C 18.17810939 22.97923232 27.01985711 H 18.90201658 22.20102309 27.26000520 C 17.46998092 22.92383459 25.82023505 H 17.63163340 22.09929624 25.12562443 C 16.53357035 23.91237962 25.49685677 C 14.08598460 22.64806880 25.74255439 C 14.66094984 21.61699570 26.49153087 H 15.38033069 20.95167895 26.01697771 C 14.33142963 21.44221310 27.83462040 H 14.79308611 20.63705962 28.40533958 C 13.42392081 22.30792228 28.44417068 H 13.17766737 22.19128740 29.49946794 C 12.81502185 23.31229717 27.69192265 H 12.07194254 23.96406374 28.15497176 C 13.12260817 23.48825510 26.33985680 C 12.30473832 24.39737827 25.46593002 H 12.93185440 24.85189822 24.68785372 H 11.87147783 25.22063482 26.04941985 H 14.45063668 26.38025626 18.05572242 H 16.65783584 25.92818205 17.01187802 F 16.54601614 26.42483627 22.04880636 C 17.52642336 26.29853829 24.14763916 H 18.20494665 27.03479464 23.69325050 C 16.47653564 27.05870104 24.96920702 H 15.86007483 27.68298944 24.30717881 H 17.03725574 27.74987804 25.61532328 C 15.56278217 26.18250458 25.86844630 H 15.17840473 26.78662300 26.70102215 H 14.69408304 25.84651931 25.29038110 H 16.88674992 25.87403543 28.25487434 NAME = C26H42Si4:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C26H42Si4/c1-27(2,25-17-9-5-10-18-25)29-21-13-7-15-23-30(29,24-16-8-14-22-29)28(3,4)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3/t29-,30- # SMILES : C[Si]([Si@]12CCCCC[Si@]2(CCCCC1)[Si](c1ccccc1)(C)C)(c1ccccc1)C # Smarts: Unknown # Reference code: XAFLUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 24.47474270 28.57102488 23.97046618 C 25.39644038 25.20621324 23.49267615 C 22.76643438 26.00290270 22.14406274 C 25.45861156 27.01788674 21.01718859 C 26.84588872 27.24598342 21.07838073 C 27.57061028 27.63171601 19.95121251 C 26.92017523 27.79968606 18.72640422 C 25.54683411 27.56872440 18.63864446 C 24.82787021 27.18167984 19.77157278 H 25.42481815 24.31235174 22.85347806 H 26.43090542 25.47474718 23.74493177 H 22.15179261 26.78635847 21.68234170 H 22.24235661 25.65786622 23.04532260 H 22.82773216 25.15596027 21.44544983 H 27.37400748 27.12992242 22.02733852 H 27.48267528 28.10654770 17.84446697 H 25.03244666 27.69187425 17.68487243 H 23.75421822 27.01123039 19.67733432 C 21.16330646 28.07294079 25.02019960 C 21.54101392 27.42531304 26.36518559 C 22.97851938 26.88547970 26.47426991 C 24.05294267 27.95991374 26.78350789 C 25.14732369 28.14065879 25.71846453 H 24.88318456 24.94440597 24.42793948 H 20.14926712 28.49803215 25.09913567 H 21.09638889 27.29158869 24.24511199 H 21.37247218 28.14061903 27.18371065 H 20.83892727 26.59563067 26.54896491 H 22.99994159 26.12198904 27.26545485 H 23.23735016 26.34567247 25.54817243 H 23.54560856 28.92412307 26.93960411 H 24.52329082 27.72877736 27.75241173 H 25.82373531 28.95833638 26.01738802 H 25.77704642 27.23914793 25.66337114 C 25.60094148 29.92545734 23.21428373 C 25.22323312 30.57308388 21.86929724 C 23.78572740 31.11291725 21.76021423 C 22.71130425 30.03848292 21.45097669 C 21.61692406 29.85773698 22.51602083 H 21.88106186 33.05399096 23.80654932 H 26.61497975 29.50036283 23.13534858 H 25.66786099 30.70681075 23.98936958 H 25.39177462 29.85777810 21.05077213 H 25.92531976 31.40276638 21.68551844 H 23.76430494 31.87640802 20.96902934 H 23.52689675 31.65272428 22.68631194 H 23.21863877 29.07427403 21.29487979 H 22.24095623 30.26961955 20.48207279 H 20.94051296 29.04005856 22.21709809 H 20.98720081 30.75924751 22.57110992 H 18.11961113 30.19326314 28.20719276 Si 22.26648224 31.38402658 25.63693437 Si 22.28948221 29.42740335 24.26403578 C 21.36780742 32.79218079 24.74181251 C 23.99780901 31.99549925 26.09042505 C 21.30563339 30.98052506 27.21729712 C 19.91835768 30.75241936 27.15610410 C 19.19363610 30.36668685 28.28327248 C 19.84407079 30.19871856 29.50808115 C 21.21741225 30.42967850 29.59584003 C 21.93637588 30.81672353 28.46291155 H 21.33943015 33.68604245 25.38101097 H 20.33334138 32.52365079 24.48955632 H 24.61245169 31.21204426 26.55214607 H 24.52188711 32.34053553 25.18916525 H 23.93651133 32.84244209 26.78903772 H 19.39023852 30.86848025 26.20714665 H 19.28157140 29.89185368 30.39001788 H 21.73179970 30.30652853 30.54961216 H 23.01002777 30.98717305 28.55715044 H 28.64463522 27.80513937 20.02729264 NAME = C16H20N2O4(4):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H20N2O4/c1-11(19)17(12(2)20)9-15-6-5-7-16(8-15)10-18(13(3)21)14(4)22/h5-8H,9-10H2,1-4H3 # SMILES : CC(=O)N(C(=O)C)Cc1cccc(c1)CN(C(=O)C)C(=O)C # Smarts: Unknown # Reference code: XAGLUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.70448293 35.36702350 25.94519406 O 20.33523266 34.78030823 24.94103636 C 21.98681844 36.17370077 25.95233330 H 21.80196841 37.22877466 26.19730056 H 22.70644338 35.78609443 26.68532279 H 22.41776635 36.10767096 24.95023653 C 21.66885349 35.15152029 29.00673152 C 21.67546048 33.75274708 29.01348940 H 20.86672173 33.20087830 28.53577998 C 20.54003441 35.93773964 28.37639515 H 20.86653124 36.96271607 28.16173988 H 19.70108806 35.99533833 29.08242565 N 19.97398477 35.33863410 27.15648459 C 18.69956792 34.71560268 27.31790218 O 18.20758059 34.66065352 28.43616164 C 17.97669398 34.16274756 26.12021164 H 18.51068864 33.30065866 25.70326274 H 16.98082782 33.86367869 26.46084509 H 22.71318472 31.97275344 29.63896359 C 23.75753510 35.15152693 30.27112823 C 22.71319464 35.83387758 29.63892633 H 22.71319597 36.92732308 29.63891994 C 22.71318810 33.06260756 29.63895066 C 23.75092057 33.75275351 30.26439604 H 24.55965628 33.20088812 30.74211487 C 24.88637060 35.93774367 30.90143600 H 24.55989988 36.96273369 31.11606834 H 25.72531194 35.99530549 30.19539597 N 25.45242363 35.33864754 32.12134858 C 26.72684819 34.71562953 31.95993443 O 27.21885197 34.66070714 30.84168128 C 27.44970504 34.16274549 33.15762018 H 26.91572272 33.30061741 33.57450646 H 28.44558927 33.86371946 32.81700217 H 27.51771077 34.89377023 33.97108096 C 24.72191401 35.36701272 33.33263264 O 25.09115793 34.78028282 34.33678423 C 23.43958222 36.17369662 33.32549989 H 23.62443845 37.22877447 33.08055248 H 22.71996057 35.78610579 32.59249935 H 23.00862758 36.10764894 34.32759302 NAME = C50H38O10:GW5000.v0 # Number of atoms: 98 # Common name: Unknown # InChI=1S/C50H38O10/c51-39-25-21-37(22-26-39)45-47(57-41(53)29-33-13-5-1-6-14-33)48(58-42(54)30-34-15-7-2-8-16-34)46(38-23-27-40(52)28-24-38)50(60-44(56)32-36-19-11-4-12-20-36)49(45)59-43(55)31-35-17-9-3-10-18-35/h1-28,51-52H,29-32H2 # SMILES : O=C(Oc1c(c2ccc(cc2)O)c(OC(=O)Cc2ccccc2)c(c(c1OC(=O)Cc1ccccc1)c1ccc(cc1)O)OC(=O)Cc1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: XAMZUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.81818829 23.85116642 19.82976722 H 29.51614563 23.33075522 18.59911270 H 27.29967000 22.90798788 19.65861578 C 27.24164713 24.83266445 20.63702272 H 26.26976054 24.65992590 21.09941149 C 25.78912354 28.56142853 12.54610610 C 25.60082056 29.20316945 13.77337944 C 26.68976017 29.44832144 14.60281623 C 27.98341745 29.07582336 14.21648183 C 28.15722966 28.43242017 12.98226176 C 27.07274913 28.17439460 12.15052967 C 29.14183004 29.34255293 15.10103455 C 30.35052104 28.98605348 17.18710971 C 29.67925574 28.58616644 19.43354906 C 29.88998329 27.58122465 20.54986189 C 29.16454852 26.27621612 20.28425649 C 29.72811747 25.29129944 19.46156202 C 29.25559510 28.74245029 16.36017665 C 28.24096418 26.60056311 16.36511654 C 27.03389812 25.87774833 16.92022878 C 25.77785679 26.15934972 16.11975935 C 25.62809586 25.64388913 14.82552119 C 24.45123443 25.85632183 14.10994580 C 23.40864066 26.59273194 14.67652526 C 23.55804090 27.12932868 15.95628977 C 24.73797143 26.91636840 16.67053740 O 24.74891647 28.27390124 11.70112666 O 28.93233493 29.53224884 19.45214045 O 30.48490091 28.25537003 18.36470758 O 28.25302475 27.90309664 16.83418624 O 29.07258564 26.14877779 15.61870290 H 23.92041315 28.51268542 12.14705403 H 24.59744251 29.48895188 14.09223322 H 26.53407954 29.93677524 15.56407173 H 31.37327596 31.08473954 19.21917508 H 27.20387137 27.65788168 11.20065071 H 30.96838804 27.40018507 20.65187677 H 29.83185633 33.71847827 12.91428219 H 27.26861749 24.80770628 16.89789697 H 26.88936523 26.17857880 17.96417873 H 26.44126063 25.07209550 14.37686138 H 24.35093007 25.45238610 13.10295237 H 22.48034815 26.74301917 14.12384076 H 22.75140299 27.70939835 16.40537489 H 24.85211916 27.33320628 17.67197990 C 27.91061628 26.03764229 20.86066719 H 29.52055547 28.04346979 21.47133388 H 27.45877245 26.80057938 21.49602466 C 32.61614741 33.15192640 11.04466000 H 31.00620845 31.14609891 10.43399330 H 33.06799123 32.38898939 10.40930243 C 34.73764024 30.62814007 19.35922106 C 34.92594321 29.98639914 18.13194772 C 33.83700359 29.74124715 17.30251095 C 32.54334632 30.11374527 17.68884535 C 32.36953412 30.75714847 18.92306542 C 33.45401465 31.01517401 19.75479750 C 31.38493374 29.84701573 16.80429265 C 30.17624275 30.20351516 14.71821749 C 30.84750726 30.60340160 12.47177777 C 30.63678049 31.60834394 11.35546530 C 31.36221523 32.91335248 11.62107079 C 30.79864622 33.89826917 12.44376520 C 31.27116871 30.44711832 15.54515052 C 32.28579936 32.58900563 15.54021027 C 33.49286566 33.31182027 14.98509840 C 34.74890698 33.03021877 15.78556785 C 34.89866795 33.54567944 17.07980598 C 36.07552940 33.33324676 17.79538135 C 37.11812314 32.59683662 17.22880189 C 36.96872288 32.06023986 15.94903739 C 35.78879235 32.27320018 15.23478976 O 35.77784731 30.91566735 20.20420049 O 31.59442917 29.65731997 12.45318691 O 30.04186279 30.93419854 13.54061958 O 32.27373903 31.28647198 15.07114088 O 31.45417829 33.04079073 16.28662449 H 36.60635062 30.67688316 19.75827312 H 35.92932124 29.70061669 17.81309393 H 33.99268420 29.25279334 16.34125545 H 29.15348783 28.10482912 12.68615209 H 33.32289242 31.53168695 20.70467646 H 29.55837575 31.78938350 11.25345026 H 30.69490737 25.47109030 18.99104506 H 33.25814637 34.38186234 15.00743029 H 33.63739855 33.01098986 13.94114844 H 34.08550321 34.11747314 17.52846577 H 36.17583376 33.73718250 18.80237477 H 38.04641565 32.44654941 17.78148637 H 37.77536077 31.48017018 15.49995227 H 35.67464460 31.85636228 14.23334727 C 33.28511654 34.35690425 11.26830448 H 34.25700312 34.52964282 10.80591571 C 31.46525087 35.10264029 12.66632512 C 32.70857538 35.33840223 12.07556003 H 31.01061806 35.85881335 13.30621461 H 33.22709364 36.28158079 12.24671147 NAME = C40H30N2S:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C40H30N2S/c1-5-13-33(14-6-1)41(34-15-7-2-8-16-34)37-25-21-31(22-26-37)39-29-30-40(43-39)32-23-27-38(28-24-32)42(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-30H # SMILES : c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)c1ccc(s1)c1ccc(cc1)N(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: XARQUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.38200147 26.93024942 29.39347592 H 21.60528105 28.93812999 28.56142549 H 27.93504137 23.06312834 25.69190132 H 28.47541216 22.74971808 28.10651889 S 27.41364103 29.82715971 21.34979202 C 25.82395143 29.64378430 22.03069989 C 24.91426642 30.38426915 21.29252468 H 23.85863853 30.44719493 21.54916429 C 25.49374104 31.08732468 20.21613762 H 24.92765495 31.74412550 19.55868319 C 26.86287219 30.90484379 20.10023039 C 25.59361283 28.80647454 23.19959523 C 26.62755439 28.48099797 24.09938801 H 27.62691378 28.88703780 23.93753890 C 26.39849058 27.68934601 25.21562292 C 24.07665150 27.49045638 24.58620842 H 23.07983927 27.08924121 24.76481333 C 24.31259041 28.28613674 23.47492938 H 23.49348043 28.47961350 22.78273114 H 26.25031368 24.74168484 24.99710312 C 27.78667593 31.46909810 19.12519896 C 29.17580102 31.51647218 19.35456407 H 29.57977561 31.12703783 20.28982687 C 30.05097660 32.04998592 18.41910310 C 29.56973903 32.58429185 17.21233028 C 28.18503562 32.55013100 16.97333373 H 27.79247931 32.95513820 16.04149661 C 27.31889574 31.99388600 17.90322093 H 26.25393233 31.96272810 17.67528994 N 24.87829499 26.36870301 26.61148558 H 27.21510983 27.46791619 25.90147488 C 25.11644895 27.17858504 25.47941406 C 25.83746994 25.40420975 27.00965661 C 26.49078655 24.61224848 26.05162805 C 27.43798219 23.67131295 26.44784179 C 27.73842359 23.49111140 27.80015451 C 27.08323794 24.27214150 28.75514726 H 27.31340632 24.14813278 29.81348466 C 26.14639522 25.22722029 28.36797326 H 25.64561528 25.84245073 29.11450314 C 23.67980461 26.51872190 27.35275117 C 22.98694300 25.39043174 27.82050567 H 23.37629791 24.39642094 27.60383881 C 21.81393768 25.54299371 28.55568711 H 21.28675705 24.65702413 28.91004409 C 21.98707179 27.93864195 28.35239997 C 23.16948950 27.79723602 27.63021831 H 23.70690348 28.67571100 27.27514989 H 30.34477645 34.56305180 11.89428831 C 29.82241577 32.48082365 12.13406294 H 29.65944911 32.31099348 11.07044587 N 30.45494629 33.14045891 16.26191787 H 31.12068143 32.06493540 18.62351482 C 31.55785152 33.92078405 16.68971946 C 31.41004175 34.85326722 17.72928175 H 30.43656365 34.97631213 18.20237052 C 32.49927433 35.61162638 18.15118459 H 32.36746403 36.33226543 18.95848400 C 33.74590302 35.46812614 17.53731007 H 34.59398785 36.06761701 17.86599023 C 33.89263854 34.54734436 16.49714212 H 34.86137988 34.41878400 16.01396526 C 32.81358713 33.77242213 16.07895779 H 32.93457642 33.04702737 15.27536353 C 30.24272496 32.91895694 14.87837977 C 30.41228498 33.96465319 13.95657019 H 30.70398355 34.95099320 14.31523774 C 30.21070120 33.74035934 12.59688904 C 29.64577371 31.44133558 13.05045426 H 29.35145021 30.45081178 12.70309014 C 29.86081456 31.65121755 14.41036370 H 29.73400262 30.83518795 15.12075902 NAME = C26H42F8O4:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C26H42F8O4/c27-23(28,19-15-11-7-3-1-5-9-13-17-21(35)36)25(31,32)26(33,34)24(29,30)20-16-12-8-4-2-6-10-14-18-22(37)38/h1-20H2,(H,35,36)(H,37,38) # SMILES : OC(=O)CCCCCCCCCCC(C(C(C(CCCCCCCCCCC(=O)O)(F)F)(F)F)(F)F)(F)F # Smarts: Unknown # Reference code: XATDEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.50094524 36.52415211 56.23676788 H 34.86787160 35.82095256 56.47955131 C 34.90674320 37.22192839 55.22213854 C 35.78927618 38.35217287 54.74648989 H 36.01788268 38.98271515 55.62109994 H 36.75664982 37.91386850 54.45174229 C 35.18314901 39.17403535 53.61249569 H 34.95377344 38.50974641 52.76542182 H 37.06793975 39.89302855 52.82551478 H 34.21482442 39.58325017 53.93859247 C 36.09880884 40.30975612 53.15005159 H 36.32731446 40.97033362 54.00425021 C 35.50058802 41.14215531 52.01348792 H 35.27017499 40.48036588 51.16125846 H 34.53227578 41.55865496 52.33942535 C 36.40702986 42.28052071 51.53912908 H 37.37471561 41.86405885 51.21056582 H 36.63865981 42.94244872 52.39114888 C 35.80177229 43.11004587 50.40410543 H 35.56646987 42.44649725 49.55438113 H 34.83537746 43.52783108 50.73460017 C 36.70489777 44.24743421 49.92091768 H 36.94250455 44.91182262 50.76907421 H 37.66984135 43.83073572 49.58544464 C 36.08941807 45.07297403 48.78868798 H 35.12668585 45.49327849 49.12616676 H 35.84749090 44.40749611 47.94253989 H 36.02647396 52.67365456 41.76067367 F 35.64349992 50.58456793 43.28801170 F 36.16350179 52.00553033 44.90085041 C 36.69923363 51.14746122 43.97066892 F 35.95823089 48.14386425 44.63200644 H 36.51986878 53.77243374 43.04744207 C 36.99563000 46.20643174 48.30057082 C 36.34336068 47.01151675 47.17185735 H 35.40146969 47.46399140 47.51536191 H 36.09490125 46.35687172 46.32548644 F 35.50967090 49.68559733 46.14666400 C 36.51856471 48.99626636 45.54097343 H 37.95170776 45.78974777 47.94960741 C 36.90302626 53.05911508 42.30284817 C 37.60956464 51.90189240 43.01676421 H 38.00067847 51.17990561 42.28711637 H 38.46828420 52.27073503 43.59674270 F 38.15831353 49.27198085 43.84265332 C 37.43858228 49.99941413 44.74787005 H 38.91442161 58.69114159 35.40466678 C 37.60169751 58.69095833 37.12992300 H 36.71848902 58.30075696 36.59523510 C 38.28971952 57.54296811 37.87258421 H 39.17235337 57.93316222 38.40737986 H 38.68038924 56.81783407 37.13848615 C 37.37606750 56.81799083 38.86355488 H 36.98695468 57.54305733 39.59886679 H 36.49243734 56.43019843 38.32813914 C 38.06274817 55.66723650 39.60333382 H 38.94494060 56.05444781 40.14130852 H 38.45353914 54.94350181 38.86770260 C 37.14660483 54.93980407 40.59032859 H 36.26325988 54.55540198 40.05243205 H 36.75817018 55.66178997 41.32866256 C 37.83107711 53.78464884 41.32497810 H 38.22208242 53.06375030 40.58690954 H 38.71148109 54.16742574 41.86878548 O 39.87222451 61.04610333 34.19033912 O 38.01990553 62.27968282 33.79059109 H 38.66083796 62.69430970 33.18107968 C 38.70494869 61.27930780 34.42260181 C 37.82074914 60.54901297 35.40617375 H 36.93914477 60.18723509 34.85239662 H 37.42514266 61.29734280 36.11221982 C 38.52174687 59.40948833 36.14038345 H 39.40303457 59.80533793 36.66765037 H 37.21120157 59.41702515 37.86379266 H 37.23622133 46.87578689 49.13970105 F 37.59346594 48.97279062 47.66690554 F 38.38607076 47.62074552 46.10688633 C 37.22537617 48.13061720 46.64534540 F 38.31876580 50.58792414 45.60717850 NAME = C21H22N2O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C21H22N2O/c1-21(2)12-17-19(18(24)13-21)20(14-8-4-3-5-9-14)23-16-11-7-6-10-15(16)22-17/h3-11,20,22-23H,12-13H2,1-2H3/t20-/m1/s1 # SMILES : O=C1CC(C)(C)CC2=C1[C@H](Nc1c(N2)cccc1)c1ccccc1 # Smarts: Unknown # Reference code: XATRUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.75299366 51.47726405 49.92544500 H 43.42236954 51.84033998 49.14323298 C 41.55457037 50.85372435 49.57993328 H 41.28574558 50.73871415 48.52960509 O 46.27020575 50.47594707 50.97962605 N 44.36388204 52.98271721 54.60776277 H 44.44495088 52.99558620 55.61925148 C 45.17806046 52.05602062 54.00835139 C 46.03300802 51.32361898 55.01859779 H 45.45118722 50.47081028 55.41219069 H 46.22954741 51.98850579 55.87655084 C 47.36862471 50.80046566 54.46168494 C 47.04062150 50.00426010 53.18942962 H 47.95094395 49.68346819 52.66481303 H 46.49570031 49.08318774 53.46302198 C 46.17529765 50.74724469 52.18235948 C 45.23601181 51.75616603 52.67043226 C 44.40471866 52.39570672 51.59457296 H 45.03189989 52.35310082 50.69338911 C 48.02855505 49.88638775 55.50366182 H 48.25343738 50.43491354 56.43052126 H 48.97481060 49.47931323 55.12095299 H 47.37862915 49.03779013 55.76130400 C 48.31562257 51.97105749 54.14006454 H 48.55126482 52.54444895 55.04822957 H 47.88105028 52.66252697 53.40669343 H 49.26191660 51.59629454 53.72664963 C 43.12729044 51.62779334 51.26656630 C 40.70791781 50.36729165 50.57773214 C 41.07669214 50.49949751 51.91729480 H 40.42716352 50.11227414 52.70274985 C 42.27959964 51.11839564 52.25878990 H 42.56182763 51.19183897 53.30851413 N 44.12740489 53.83709544 51.81565172 H 43.89575088 54.27227287 50.92510161 C 42.20579660 55.16227510 52.48007921 H 42.09388796 55.46123487 51.43624933 C 41.35610476 55.68694058 53.44634682 H 40.58338007 56.39914660 53.15972967 C 41.48791015 55.27966555 54.77627424 H 40.82548227 55.66860481 55.54780894 C 42.47474742 54.35903270 55.10692614 H 42.58514585 54.02906944 56.14245569 C 43.35440383 53.84225461 54.14313736 C 43.22816271 54.25064525 52.79675554 NAME = C15H22O7(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C15H22O7/c1-18-14(19-2)5-3-4-6-15(14)21-10-8-13(17)7-9(11(10)22-15)20-12(13)16/h9-11,17H,3-8H2,1-2H3/t9-,10-,11+,13-,15-/m1/s1 # SMILES : COC1(OC)CCCC[C@]21O[C@@H]1[C@H](O2)C[C@@]2(C[C@H]1OC2=O)O # Smarts: Unknown # Reference code: XATXAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.39475194 31.67524371 31.63061461 O 18.36507914 32.23321058 33.38996398 C 19.34743373 32.59122043 31.29122514 H 19.25849402 32.08697514 30.31904203 C 18.85464446 32.59911594 36.20898707 H 18.86090435 32.60042805 37.30511248 H 17.99608702 32.01413956 35.84821019 C 19.50368199 30.08578331 33.66058309 H 19.01854378 29.94793376 34.63751184 H 18.83474599 29.67102258 32.89315502 O 17.75234843 35.24487913 28.91150178 C 17.18164536 33.79341429 31.99746738 H 16.23907029 33.68770031 32.54536002 C 19.91641946 34.01590232 31.08048530 C 18.84844538 35.13412941 31.10852609 O 19.42443668 36.40825032 30.90803816 H 19.30761323 36.61451696 29.96123178 C 17.77989058 34.83901938 30.04858406 O 16.82539213 34.02749295 30.58885176 C 18.02269413 35.00569089 32.38864566 H 18.62765688 34.81955694 33.28282058 H 17.39445989 35.89426867 32.53247667 C 19.63782176 31.58895829 33.40042704 O 20.21020986 31.77961778 32.09732703 C 20.56382155 32.24300222 34.49075484 O 20.10133485 32.01570896 35.81821356 C 21.93767958 31.55749110 34.43171145 H 22.57889699 31.99490627 35.20842340 H 22.38126062 31.78933464 33.45312323 C 21.83825131 30.03981928 34.63321888 H 22.83864348 29.59399537 34.53315905 H 21.50308359 29.83927992 35.66139810 C 20.87037421 29.39214847 33.63816178 H 21.28384042 29.45500859 32.62013079 H 20.74883153 28.32326827 33.86511411 H 20.62257744 34.23096227 31.89011276 H 20.46019537 34.06217890 30.12761781 H 18.75593917 33.63015254 35.84207614 O 20.59866918 33.62669385 34.18407870 C 21.51250936 34.42465664 34.93655230 H 21.22411441 35.46590001 34.75221991 H 22.55254334 34.28288744 34.60378305 H 21.44359208 34.21647398 36.01475043 NAME = C14H18FNO:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18FNO/c1-11(17)16-14(10-6-5-9-13(14)15)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,16,17)/t13-,14-/m1/s1 # SMILES : CC(=O)N[C@]1(CCCC[C@H]1F)c1ccccc1 # Smarts: Unknown # Reference code: ACFPCH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 38.80799684 31.35153858 30.49824333 H 38.04922657 30.79548223 28.04861124 H 38.67802571 29.35265250 28.85412863 C 41.02732308 30.61604056 29.89816021 C 39.67450221 31.17805822 29.38681944 C 39.88444606 29.99331234 27.16938726 C 41.21768192 29.40014750 27.63195145 C 41.90432308 30.30878243 28.65130943 C 41.72431842 31.65978808 30.78950542 C 41.49691837 28.34789646 30.97504723 C 40.81618885 27.27686178 31.81601712 N 40.68338563 29.39933457 30.64158518 O 42.67168393 28.24279945 30.63386599 H 39.84757257 32.18404569 28.97727622 H 40.07219175 30.92321400 26.60620251 H 39.36878182 29.31263346 26.47724511 H 41.05573157 28.40270211 28.06849446 H 41.88882483 29.25366536 26.77347245 H 42.14149535 31.27167257 28.17479016 H 42.84826804 29.87692351 28.99805282 H 40.86903282 26.32378628 31.27527352 H 39.76763827 27.49106931 32.05739168 H 39.77293511 29.42794518 31.08861965 C 42.03863017 31.39921588 32.12608372 C 42.67386836 32.35799742 32.91718528 H 41.79236009 30.43282840 32.56071298 H 42.91090685 32.12480411 33.95531304 H 41.38097409 27.15336801 32.74832885 C 42.69589938 33.87864571 31.05371865 C 42.06531403 32.91682484 30.26684023 H 42.94775916 34.84710684 30.62128710 H 41.84135542 33.16175187 29.22781068 C 43.00499691 33.60309861 32.38639711 H 43.50066992 34.35250781 33.00307382 NAME = C15H18BrN3O2S:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C15H18BrN3O2S/c1-19-15-8-7-11(16)9-13(15)14(10-22(19,20)21)18-17-12-5-3-2-4-6-12/h7-9H,2-6,10H2,1H3/b18-14+ # SMILES : CN1c2ccc(cc2/C(=N/N=C2CCCCC2)/CS1(=O)=O)Br # Smarts: Unknown # Reference code: XAYQIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.54544051 6.00279005 31.29579136 N 36.64107830 8.88213051 30.06783404 C 36.45337917 7.73053368 30.61891527 C 35.20290433 6.97494013 30.27758688 H 35.48823976 6.03348568 29.77449872 C 34.40893621 6.63192149 31.55477872 H 34.00231655 7.56346807 31.98165849 C 35.29156871 5.93505955 32.59599341 H 34.71512131 5.74428454 33.51314868 H 35.59945226 4.94742413 32.21199102 C 36.54044019 6.76139536 32.92395070 H 36.24019555 7.70010060 33.41792896 H 37.18406937 6.22508309 33.63590120 C 37.34643761 7.10065928 31.65301725 H 37.75127126 6.16431484 31.23009731 H 38.19525231 7.75772025 31.87469823 O 36.69250299 13.31856924 29.06484049 Br 43.05608398 10.69386211 30.42558712 S 36.41684548 13.16720958 30.47811255 O 35.27301428 13.82895818 31.07174716 N 37.76776766 13.60822444 31.41303215 N 37.81398149 9.53138417 30.29320936 C 38.97396745 12.92604739 31.15964973 C 40.20254208 13.58838802 31.32312069 H 40.22058769 14.63678482 31.60888779 C 41.41177548 12.93520039 31.11612141 H 42.35058987 13.46896272 31.24968915 C 41.40349550 11.59650711 30.72330098 C 40.20995631 10.91732352 30.55439239 H 40.19215236 9.87097556 30.25827760 C 38.97842270 11.55738023 30.77533808 C 37.74135238 10.78362194 30.62318682 C 36.40462502 11.43057470 30.87906299 H 36.09005612 11.35308513 31.92924260 H 35.64575484 10.94581025 30.24560060 C 37.77626348 14.97382767 31.93093146 H 38.33395431 14.99486761 32.87572059 H 36.74078872 15.26577350 32.12836290 H 38.22145456 15.69449360 31.22703259 NAME = C10H6Br2O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H6Br2O2/c11-10(12)9-5-7(13)6-3-1-2-4-8(6)14-9/h1-5,10H # SMILES : BrC(c1cc(=O)c2c(o1)cccc2)Br # Smarts: Unknown # Reference code: CAYTIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 146, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.61096808 25.98339836 22.79586157 H 12.56026010 26.39750731 23.13157619 C 10.81784179 26.62700958 21.85572044 H 11.14959320 27.57637773 21.43630035 C 9.59766698 26.06593059 21.44341022 H 8.98596462 26.58275007 20.70499684 C 9.17471727 24.85798698 21.97589089 H 8.23433450 24.39445515 21.67879634 C 9.95650760 24.18428746 22.92859582 C 9.52652678 22.89342360 23.51139372 O 8.47337872 22.32941159 23.20786639 Br 12.79123376 23.67615944 27.31235103 C 10.47090153 22.34977269 24.48306599 H 10.23240747 21.40195793 24.96130416 C 11.62192330 22.99657173 24.79428808 C 12.59798874 22.46370887 25.77948480 H 12.25499424 21.51502489 26.19107354 O 11.99685768 24.17521063 24.24991689 Br 14.32812188 22.08714480 24.92990728 NAME = C16H13NO2S5:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H13NO2S5/c1-3-17-10-13(23-24-14(10)18)12-11(17)15(20)22-16(19-2,21-12)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t16-/m1/s1 # SMILES : CO[C@]1(SC(=S)c2c(S1)c1ssc(=O)c1n2CC)c1ccccc1 # Smarts: Unknown # Reference code: XECYAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 110, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.49644160 11.71089772 32.67670424 H 14.53681205 13.32384822 33.42309234 H 14.26060619 13.47803237 30.93096559 C 14.14865887 16.22694076 31.38616833 S 13.71992915 17.84405162 30.86498358 S 12.85257976 15.38986876 32.00325978 H 13.81593597 19.65360802 27.96928835 H 13.15145188 22.01652785 27.60116441 H 16.05091960 12.39207162 33.19517068 C 15.23661966 13.25291257 31.37157282 H 15.77835590 12.56844482 30.70779588 C 18.33739706 13.48338293 31.36908977 C 17.37399361 14.55646866 31.38083415 C 17.79348837 15.88531828 31.29791785 C 16.64645042 16.69214211 31.24653508 C 15.52598767 15.81768629 31.32495071 C 16.47868393 18.22753529 28.00503303 H 16.35028379 17.67241914 27.07082296 H 17.41270030 17.92100648 28.49667389 N 16.00003667 14.51222065 31.39334165 O 18.19777184 12.27362133 31.40106644 O 15.34079408 17.87879836 28.81147543 S 20.01835354 14.22196446 31.29020958 S 19.48964261 16.23951063 31.22837427 C 15.19118203 18.58959888 30.00850460 H 16.51351361 19.30649510 27.79449429 C 14.84519840 20.05800818 29.82047486 C 14.10137060 20.42097170 28.68747585 C 13.72828456 21.74835552 28.48601206 C 14.08795724 22.72828338 29.41243864 H 13.79672312 23.76620087 29.25336226 C 14.81822464 22.37115877 30.54658107 H 15.09770976 23.12791564 31.27902633 C 15.19161525 21.04380572 30.75332924 H 15.74347237 20.77417019 31.65343833 S 16.66114527 18.42389876 31.13711833 NAME = C34H41N:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C34H41N/c1-21-17-26(6)33(27(7)18-21)35-19-28(30-22(2)13-11-14-23(30)3)32(34(8,9)10)29(20-35)31-24(4)15-12-16-25(31)5/h11-20,32H,1-10H3 # SMILES : Cc1cc(C)c(c(c1)C)N1C=C(c2c(C)cccc2C)[C@H](C(=C1)c1c(C)cccc1C)C(C)(C)C # Smarts: Unknown # Reference code: XEDNAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.26172819 38.67204748 24.06952014 H 19.43298079 38.63754089 25.20834123 C 21.10105657 37.27232216 23.53707463 H 21.63050026 36.54665666 24.17325320 H 20.04636711 36.97151586 23.50635900 H 19.22038280 47.26838741 22.01617234 C 20.98596624 45.40758200 22.60293555 H 20.50447716 44.48537065 22.24258276 H 21.16351485 46.03993603 21.72388158 N 21.76678254 42.58095548 25.61920198 C 21.02704822 43.63984839 25.12860599 H 20.30275451 43.36403507 24.36457169 C 21.12932728 44.90938110 25.58639592 C 22.20692510 45.27952554 26.62249868 H 21.75365439 45.94744624 27.37277070 C 22.68370570 44.00357396 27.34049990 C 22.49174352 42.78792626 26.77815551 H 22.84318656 41.87377277 27.25348760 C 21.58845478 41.25672196 25.10074864 C 22.56619346 40.73277119 24.23702913 C 22.38148083 39.44138196 23.73511372 H 23.13187848 39.02825758 23.05773092 C 20.31117606 39.22529809 24.93276496 C 20.45331316 40.51129235 25.46465709 C 23.77546911 41.54546208 23.86041868 H 23.49336776 42.54220445 23.49600825 C 19.41924867 41.07429607 26.40331790 H 18.80597160 41.84753795 25.91753364 H 19.88277082 41.54792217 27.27897973 H 18.74370971 40.28529781 26.75363607 C 20.16955599 45.90055689 25.00638149 C 20.11940070 46.13373871 23.60365706 C 19.23019158 47.08726634 23.09227999 C 18.37487848 47.80542213 23.91973505 H 17.69489964 48.54802237 23.50230952 C 18.38880748 47.54741264 25.28585229 H 17.69785989 48.07330673 25.94705969 C 19.26237712 46.60567529 25.83865020 H 21.95378249 45.11204422 23.01946706 C 19.16627363 46.33633262 27.31389268 H 19.90800776 46.91110285 27.88834966 H 19.33165874 45.27525700 27.53818266 H 18.17653551 46.61872027 27.69357238 C 23.37358057 44.01258404 28.66951003 C 22.71594653 44.50813745 29.82357480 C 23.37715545 44.52134415 31.05638182 H 22.84830701 44.90353936 31.93125739 C 24.67519467 44.04112717 31.18474546 H 25.18178684 44.06310232 32.14960783 C 24.68595587 43.48301368 28.81337831 C 21.29018017 44.98143928 29.78216547 H 20.82549258 44.89309985 30.77201840 H 20.69522593 44.39792832 29.06850225 H 21.21461616 46.03750471 29.48353545 C 23.38877658 46.16870502 26.03606099 C 24.16646812 45.43162832 24.93926896 H 23.53603734 45.22623603 24.06610527 C 22.82074172 47.48189114 25.46412760 H 22.19313601 48.00028127 26.20401483 H 22.21349872 47.33242261 24.56632363 H 23.64738313 48.15700103 25.19963239 C 24.35387435 46.56350640 27.17073050 H 24.92947075 45.71881707 27.56045407 H 23.81290988 47.01066437 28.01763595 H 24.43853043 41.70692205 24.72292660 H 24.35608068 41.04093413 23.07943732 C 25.31149412 43.51594369 30.06542118 H 26.32585592 43.12357459 30.15389327 C 25.46987851 42.88398959 27.67054355 H 26.54381703 42.90997004 27.89335362 H 25.30123582 43.41273431 26.72634047 H 25.20307814 41.83076712 27.49476893 H 25.01967870 46.03453941 24.59731567 H 24.55645326 44.47012094 25.29450015 H 25.06941028 47.31211686 26.80133695 NAME = C18H19NOSe:GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C18H19NOSe/c1-13-8-10-15(11-9-13)17-19-18(2,20)12-16(21-17)14-6-4-3-5-7-14/h3-11,16,20H,12H2,1-2H3/t16-,18+/m1/s1 # SMILES : Cc1ccc(cc1)C1=N[C@@](C[C@@H]([Se]1)c1ccccc1)(C)O # Smarts: Unknown # Reference code: XEHNEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.64245042 32.78801776 42.20713046 C 23.82334618 31.39218708 41.74192335 C 23.08030674 30.84980965 40.68541892 H 22.35889236 31.47345793 40.15668299 C 23.28107393 29.53119160 40.27989523 H 22.69945034 29.13422326 39.44656167 C 24.22140445 28.71193726 40.91456791 C 24.43155929 27.28447580 40.48797936 H 24.13953731 26.58604175 41.28607720 H 25.48878777 27.08716515 40.26080595 H 23.84165232 27.03934455 39.59664726 N 24.62000931 33.40069658 42.75404917 C 24.96435698 29.26261764 41.97219681 H 25.70267809 28.64422314 42.48616658 C 24.77397329 30.57626282 42.37917012 H 25.35353676 30.99843960 43.19871529 H 22.75180833 35.78016216 41.56967785 O 25.16507039 35.62711497 42.32173740 H 25.87651459 35.11591538 41.89934885 C 20.53505445 37.05937227 41.77042178 H 21.16351509 37.28425547 40.90730993 C 19.34472034 37.76048109 41.96680388 H 19.04569341 38.52979272 41.25476966 C 24.58334881 34.74928714 43.30602003 C 23.20128848 35.33896635 43.62231255 H 22.76684354 34.80213949 44.47699015 H 23.36404513 36.38099490 43.93859709 C 22.24343369 35.34842899 42.43984730 C 25.44747514 34.73107421 44.57183380 H 25.01025512 34.07142452 45.33365964 C 20.94438783 36.06785801 42.67215637 C 18.54154837 37.47746233 43.07164902 H 17.61125184 38.02321264 43.22824394 C 18.93600486 36.48788871 43.97531830 H 18.31209789 36.25787806 44.83914993 C 20.12464868 35.78811148 43.77672170 H 20.41270485 35.00799288 44.48213160 H 25.53903935 35.74374948 44.98399259 H 26.44709946 34.35158856 44.32608031 NAME = C33H47N3:GW5000.v0 # Number of atoms: 83 # Common name: Unknown # InChI=1S/C33H47N3/c1-20(2)26-14-11-15-27(21(3)4)32(26)34-24(9)30-18-13-19-31(36-30)25(10)35-33-28(22(5)6)16-12-17-29(33)23(7)8/h11-25,34-35H,1-10H3/t24-,25-/m1/s1 # SMILES : C[C@H](c1cccc(n1)[C@H](Nc1c(cccc1C(C)C)C(C)C)C)Nc1c(cccc1C(C)C)C(C)C # Smarts: Unknown # Reference code: XEHPAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.98658144 50.21698947 50.84691351 C 34.37257054 52.96989249 45.67230549 H 33.71627547 53.08708675 44.80997112 C 34.92973657 51.72975203 45.96620277 H 34.70334926 50.87971956 45.32214995 C 35.75435107 51.54349810 47.08154251 C 36.05069882 52.66228212 47.90153457 C 36.27245429 52.58825579 50.37106727 H 35.63522928 53.48117827 50.39580306 C 35.37330314 51.37825638 50.57727659 C 34.67191766 54.06148957 46.48188495 H 34.25563751 55.03922658 46.23452115 C 35.52305510 53.93846512 47.58377657 C 35.91417094 55.18049150 48.37310583 H 36.65386977 54.86570661 49.12124830 C 34.71693488 55.80652934 49.10782835 H 33.96260537 56.17945728 48.40003323 H 35.03838792 56.65483327 49.72862338 H 34.21657870 55.07930209 49.76256498 C 36.61489820 56.21527021 47.47601506 H 37.48255606 55.77080638 46.97149305 H 36.96610217 57.06852442 48.07370158 H 35.94148488 56.60760781 46.70087697 C 36.33747100 50.16390571 47.35848942 H 36.66577184 50.13365258 48.40709119 C 35.30359454 49.03768645 47.21578312 H 34.41724937 49.23648086 47.83095917 H 35.73546070 48.08114738 47.54198927 H 34.97467100 48.90413248 46.17583636 C 37.57599506 49.90356277 46.48147835 H 37.30614864 49.89104641 45.41571789 H 38.03516464 48.93508261 46.72726863 H 38.33568486 50.68565933 46.61760501 C 33.98660706 51.46372999 50.40889674 H 33.52349947 52.41974307 50.16672146 C 33.22203160 50.30864640 50.55494689 H 32.13844748 50.34456358 50.44027678 C 33.86190652 49.10700332 50.85002520 H 33.29688544 48.18504860 50.98377753 C 37.26756829 47.62529289 50.51666880 H 37.96209963 48.46604976 50.64167507 H 37.01702349 47.55649360 49.45027552 H 37.77160963 46.70065234 50.82354277 H 37.47717590 51.70303684 48.97612434 N 36.37752161 47.85402167 52.79467853 C 35.25552047 49.10038106 50.97540244 C 36.01210577 47.83635720 51.35596218 H 35.33284602 46.98742055 51.20806775 C 35.30974194 47.80597380 53.73510026 C 34.92993572 48.95047419 54.48191426 C 35.63848746 50.28931422 54.32255108 H 36.16924541 50.28480057 53.36013202 C 34.66557474 51.47530502 54.25362622 H 33.90868541 51.31878704 53.47504206 H 35.20917082 52.40078096 54.01720135 H 34.14520682 51.64235342 55.20695355 C 33.21689406 47.62743478 55.59779909 H 32.40055187 47.56039458 56.31696186 C 33.89552835 48.82798554 55.41670918 H 33.60189467 49.69799135 56.00451893 C 34.65291391 46.56804023 53.94524181 C 35.11154378 45.29500225 53.24709907 H 36.00009748 45.55492611 52.65644539 C 35.55967624 44.23070309 54.26345512 H 34.72589044 43.88948656 54.89321040 H 36.33897203 44.62789273 54.92667751 H 35.96658732 43.35041937 53.74559570 C 34.04243659 44.73433916 52.29435574 H 33.14384904 44.41652712 52.84261857 H 34.42450420 43.86071293 51.74739261 H 33.72422327 45.48304032 51.55536948 C 33.59916294 46.51003108 54.86171352 H 33.08360346 45.56226026 55.02412374 C 37.35137871 52.71371745 51.44101261 H 37.99928321 51.82769684 51.44318558 H 36.90332955 52.80043691 52.43916745 H 37.96599333 53.60179250 51.24932619 C 36.69224387 50.49039616 55.42697872 H 36.21852422 50.53484795 56.41815072 H 37.24817237 51.42673851 55.27377599 H 37.41557766 49.66353015 55.44653687 H 36.97504675 48.66281673 52.95883915 NAME = C15H24O4(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C15H24O4/c1-9-7-12(17)15(8-11(9)16)10(2)5-6-13(19-15)14(3,4)18/h7,10,12-13,17-18H,5-6,8H2,1-4H3/t10-,12+,13+,15-/m1/s1 # SMILES : CC1=C[C@H](O)[C@]2(CC1=O)O[C@@H](CC[C@H]2C)C(O)(C)C # Smarts: Unknown # Reference code: XESGEI01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.07850367 21.43541585 27.88622020 C 11.45040633 23.55905652 27.68172880 H 11.31790969 23.50675723 26.58215232 C 8.94598965 23.25354039 27.84080913 H 9.02110928 22.25987590 28.29728461 H 8.88369684 23.13596762 26.74976575 H 8.00468377 23.71024956 28.17824498 O 10.27817932 24.13516765 29.68425132 H 9.50244801 24.58217712 30.05680805 C 10.13255676 24.13992249 28.24766417 C 9.92374107 25.57395115 27.74586584 H 8.97826185 25.97804936 28.13710105 H 9.86740720 25.60638171 26.64849053 H 10.74763556 26.21743951 28.07002316 H 13.43219775 23.51948243 25.42392564 C 14.26977189 22.84697554 28.02677765 H 14.28754569 22.96698933 29.12170777 C 13.21032901 21.78134071 27.70332532 H 13.52032118 20.83009516 28.16084909 H 13.18015945 21.59471120 26.61585291 H 11.80828861 22.20488373 29.30663449 C 15.66011324 22.36918293 27.59695350 H 15.84613118 21.37491121 28.02709210 H 16.45701537 23.03511818 27.94559435 H 15.75351709 22.27015546 26.50600956 O 14.75383590 25.35379002 29.49156773 H 13.85732506 25.25661487 29.85690130 O 15.47678564 24.30234946 24.19040644 O 12.48091059 24.50334966 27.98720244 C 13.81336275 24.23038226 27.48663850 C 14.59007645 25.43222895 28.07794125 H 13.95484915 26.31227047 27.83930736 C 15.92749592 25.65817393 27.45081011 H 16.65990992 26.14911139 28.09714547 C 16.24136180 25.33884051 26.17927971 C 15.23274069 24.64100581 25.34391152 C 13.85907732 24.37908361 25.95461693 H 13.23299190 25.25164303 25.69754791 C 17.58034563 25.60583213 25.56330667 H 18.24653974 26.11597660 26.26873358 H 17.48071164 26.22051338 24.65797807 H 18.05320079 24.66679186 25.24250626 NAME = C11H6ClNOS:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C11H6ClNOS/c12-7-3-4-8-10(6-7)15-11-9(14-8)2-1-5-13-11/h1-6H # SMILES : Clc1ccc2c(c1)Sc1c(O2)cccn1 # Smarts: Unknown # Reference code: CAZPXT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.27196689 30.53012825 36.42897610 N 17.10479180 35.62976503 31.16828782 O 14.83544975 33.31415331 32.90187458 C 15.02910333 31.88600004 34.76327256 C 15.66421185 32.61064025 33.75823412 C 15.32336469 34.40677482 32.22121254 C 14.40052818 35.35624464 31.79804296 C 14.84708054 36.43891837 31.03927591 C 16.20553974 36.53069070 30.74654221 C 16.67410924 34.59310997 31.88284741 H 13.94344761 31.93568802 34.83346864 H 13.35026011 35.22389378 32.05549096 H 14.14946076 37.19535425 30.68325973 H 16.60006974 37.35594804 30.15150311 Cl 18.10192721 30.12250584 36.63401501 C 17.15629524 31.07960436 35.53029546 H 18.89114007 31.79169281 34.46561595 S 17.91639933 33.41875488 32.33972314 C 17.05891495 32.57488744 33.63276975 C 17.80511621 31.81496296 34.53983712 NAME = C11H22N2O2S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C11H22N2O2S/c1-5-13(6-2)11(15)10(7-8-16-4)12-9(3)14/h10H,5-8H2,1-4H3,(H,12,14)/t10-/m0/s1 # SMILES : CSCC[C@@H](C(=O)N(CC)CC)NC(=O)C # Smarts: Unknown # Reference code: ACMTDE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.93561876 36.00538045 22.32063763 H 21.34190064 38.08664003 22.25326548 H 22.91439550 37.76489928 21.49092017 H 21.45479789 35.72839091 21.37279543 H 24.71116292 39.45952914 22.13146058 S 22.74771912 35.20904589 28.08207847 C 22.84650368 38.82509097 25.89969066 C 22.16718464 38.37234767 24.59485755 C 24.40599004 37.85669136 23.57770566 C 25.07034607 39.15713104 23.12436953 C 22.54389014 37.82988295 27.03947263 C 23.12399693 36.43769244 26.79292333 N 22.94001325 37.91446648 23.56954450 H 23.92917456 38.95918992 25.80137871 H 22.83969707 35.39043891 22.43094296 H 21.24625467 35.75814901 23.13763435 H 24.76029876 37.57102513 24.57491994 H 24.69332626 37.02810042 22.91466949 H 26.15939676 39.02663565 23.06469787 H 21.45465936 37.75437333 27.16794199 H 22.95632513 38.26190957 27.96204571 H 24.21679744 36.47656249 26.65932834 H 22.70244259 35.99656597 25.87775081 O 20.93383213 38.43697950 24.52089308 C 22.42953240 42.55857111 26.54296666 C 23.14495358 41.23730438 26.33716906 O 24.37375148 41.15818644 26.30373184 N 22.32898776 40.14729131 26.20839677 H 21.33658100 42.46959660 26.56572858 H 22.71761456 43.24382599 25.73598328 H 22.77241094 43.00174105 27.48602584 H 24.86692749 39.97305133 23.83025068 H 21.32679397 40.26930950 26.09641694 C 23.74875009 35.82898527 29.46116616 H 23.39519682 36.80053198 29.82676692 H 24.80849005 35.89700070 29.18218530 H 23.64496897 35.09485808 30.26869091 NAME = C10H17ClO:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H17ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1 # SMILES : O=C1CC[C@H](C[C@H]1Cl)C(C)(C)C # Smarts: Unknown # Reference code: CBCYHO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.45958458 16.46136744 23.79994255 H 14.75514646 16.00341746 23.70907031 H 15.55385511 16.70610859 22.28963546 Cl 15.92716640 23.38475470 23.20263147 C 17.93418396 21.49081385 23.08544195 C 13.60464375 18.38461144 23.36940813 C 16.44216862 21.71342689 22.81663043 C 15.59593161 20.68407961 23.57987184 C 15.99207140 19.23815393 23.22213810 C 17.48569994 19.03768743 23.52763881 C 15.04915322 18.15827259 23.85736451 H 13.55457551 18.41807821 22.27097974 H 12.95738685 17.56292589 23.70584309 H 13.17137688 19.31577943 23.75647507 H 16.27830266 21.59174800 21.73421231 H 15.72878765 20.86323174 24.65768801 H 14.54159513 20.87784547 23.35094234 H 15.86556278 19.12507814 22.12801775 H 17.66183488 19.13241428 24.61072261 C 15.06936055 18.19751046 25.39668419 H 14.71274831 19.15882799 25.79016597 H 14.41124069 17.41628874 25.80212140 H 16.07456502 18.01777398 25.80134916 C 18.36716343 20.06417222 22.79283249 H 17.81397249 18.02962431 23.24436669 H 19.42396495 19.96886931 23.06979177 H 18.28935156 19.89791337 21.70444981 O 18.68509444 22.34221437 23.51113607 NAME = C11H14F2N2O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H14F2N2O4/c1-5-2-15(10(19)14-9(5)18)8-6(3-16)7(4-17)11(8,12)13/h2,6-8,16-17H,3-4H2,1H3,(H,14,18,19)/t6-,7-,8+/m1/s1 # SMILES : OC[C@@H]1[C@@H](CO)C([C@H]1n1cc(C)c(=O)[nH]c1=O)(F)F # Smarts: Unknown # Reference code: ACOJOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.89909392 36.42220230 44.84028160 C 44.56413346 37.40381042 42.03420856 C 43.22647343 37.29540746 42.23001046 C 45.55865124 36.45874355 42.63171379 C 39.23813229 36.97414596 42.95094777 C 40.17990720 36.60127672 41.76356707 C 38.86189222 35.88729643 43.93229896 C 39.58481835 36.26029729 40.40153881 H 37.86638113 37.20865738 40.29061169 H 42.81594581 36.50148645 42.85002091 H 37.79127230 35.80185725 45.57637358 H 45.06116262 35.68359442 43.22705896 H 46.26831910 36.99423657 43.27764338 H 46.15779167 35.97227878 41.84946139 H 38.33093249 37.48462407 42.59429218 H 40.84975591 35.78179284 42.07039777 H 38.44610834 35.03017133 43.36776024 H 39.76235248 35.53468787 44.46399789 H 40.40056494 36.14475572 39.67287332 H 39.05965226 35.29046022 40.45858136 F 39.79371264 39.26496709 43.76419308 F 41.13733994 37.61999329 44.32876653 O 41.87687618 40.03262928 40.39748718 O 46.23077261 38.72816082 40.93733622 N 42.28686032 38.15640248 41.69546569 N 44.03851297 39.33255628 40.70150008 C 42.67152037 39.24601403 40.88847070 C 45.05638471 38.50086163 41.20587860 C 40.86976742 37.98365442 41.92951106 C 40.26424228 38.05736378 43.35036889 H 44.34446409 40.11057599 40.12157203 H 40.35854124 38.72604653 41.30153058 NAME = C37H40N6:GW5000.v0 # Number of atoms: 83 # Common name: Unknown # InChI=1S/C37H40N6/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9/h10-21,37H,1-9H3 # SMILES : Cc1cc(C)cc(c1c1ccn(n1)C(n1ccc(n1)c1c(C)cc(cc1C)C)n1ccc(n1)c1c(C)cc(cc1C)C)C # Smarts: Unknown # Reference code: XIVVAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.00372582 36.76481608 41.91497091 H 32.22498227 36.80129078 41.87751293 H 35.06423257 36.68771755 45.26061764 C 34.26872747 39.01852866 43.52286229 C 33.11096537 38.43237224 42.97332799 C 31.95330394 39.20712488 42.84907479 H 31.06215809 38.75412712 42.40884641 C 31.90942267 40.54165322 43.26048718 C 33.07128777 41.10095157 43.80086622 H 33.06088989 42.14395256 44.12525149 C 34.25288048 40.36715165 43.93864224 H 33.08116997 36.29352185 43.34277637 C 30.64233686 41.34794187 43.14753372 H 30.07169097 41.31984714 44.08864670 H 29.98753574 40.95957434 42.35705026 H 30.85404801 42.40268962 42.92836634 H 41.18862919 34.03833036 41.41658116 C 41.32316975 33.90846583 44.43018994 C 40.86992109 32.58142844 44.55848303 C 41.49992544 31.73698823 45.48003872 H 41.13951276 30.71139777 45.58548968 C 42.56617917 32.17003966 46.27017238 C 43.00009269 33.49226132 46.12199735 H 43.83570819 33.85111976 46.72725447 C 39.71636565 32.06064442 43.73902157 H 38.88933390 32.78176600 43.69679225 H 39.33446039 31.12213478 44.15879798 H 40.01347351 31.85971813 42.69897444 C 43.23193250 31.24745266 47.25700798 H 44.30326573 31.13368007 47.03684296 H 42.77812552 30.24898371 47.24227980 H 43.15463917 31.63728179 48.28234768 H 42.84856623 44.39145778 42.86883348 H 45.92239916 43.63834873 41.72932937 C 40.58003987 42.99687581 43.35501549 H 39.95540292 42.45483559 42.63126317 H 40.55339202 44.06315692 43.10042448 C 40.00119613 35.88833585 41.63047933 H 39.77448693 36.27953908 40.64505896 H 38.78644577 38.18412131 41.83066098 N 40.56701158 39.46939847 42.97526314 N 39.60379930 38.76651912 43.61813205 N 40.00229052 35.89992987 43.89051027 N 39.59454587 36.52727960 42.76381497 N 36.59649013 38.50078367 42.94645954 N 37.52736117 37.60338981 43.35363325 C 41.15771023 40.19421711 43.93505487 C 40.56541019 39.93889615 45.19923913 H 40.82536641 40.38583046 46.15139095 C 39.57503802 39.00882032 44.95789862 H 38.86864808 38.51409225 45.61324934 C 42.26810219 41.12316597 43.61853538 C 43.59485732 40.64709236 43.60155112 C 44.62976048 41.54282036 43.32111934 H 45.65759477 41.17274629 43.30957700 C 44.38496605 42.89438441 43.05456983 C 43.06131641 43.34030247 43.07563748 C 41.99463718 42.47793555 43.35281183 C 43.89653217 39.19640580 43.87344810 H 44.97717743 39.01028095 43.86071146 H 43.42703980 38.54552107 43.12258639 H 43.50559425 38.87750385 44.84982022 C 45.51788600 43.83402674 42.73389281 H 46.34894243 43.71932776 43.44346389 H 45.19090300 44.88087174 42.76058785 H 40.10309914 42.86989020 44.33755380 C 40.68114373 34.82564099 43.46293774 C 40.70357950 34.77598264 42.04405287 C 42.39892285 34.37268386 45.22009668 C 42.90998730 35.78491302 45.09547429 H 42.18296041 36.51394979 45.47916997 H 43.09361923 36.05548135 44.04651613 H 43.84764978 35.90993728 45.65029939 C 35.50689600 38.22177373 43.67434778 C 35.75504389 37.13695232 44.55723849 C 37.06552607 36.76947964 44.33335927 H 37.70570973 36.01232967 44.77102500 C 35.47685253 41.02328748 44.52461535 H 35.93795269 40.39793278 45.30183644 H 35.22189363 41.99280793 44.96931563 H 36.24853811 41.18865009 43.76012596 C 38.87144872 37.77976021 42.84488129 NAME = C33H42N2O4S2:GW5000.v0 # Number of atoms: 83 # Common name: Unknown # InChI=1S/C33H42N2O4S2/c1-21(2)28(34-41(37,38)29-24(6)19-23(5)20-25(29)7)31(40-8)35-30(22(3)4)33(39-32(35)36,26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-22,28,30-31,34H,1-8H3/t28-,30+,31+/m1/s1 # SMILES : CS[C@H](N1C(=O)OC([C@@H]1C(C)C)(c1ccccc1)c1ccccc1)[C@@H](C(C)C)NS(=O)(=O)c1c(C)cc(cc1C)C # Smarts: Unknown # Reference code: XOGDIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 62.75727567 61.49234742 63.77292281 H 63.13623185 62.16467818 63.00127232 C 61.29008180 60.41781692 62.02088504 H 61.88292628 59.67339794 61.46771076 H 61.36722329 61.36690313 61.47573408 H 60.24404288 60.08690419 61.99095514 N 62.05463306 61.61421599 68.57812840 H 61.67677898 60.95268463 69.25351872 S 63.33231809 60.88734401 67.77238803 C 62.76247796 60.76611870 66.06975257 C 61.77018669 59.80045583 65.76569993 C 61.30707901 59.72354237 64.44945763 H 60.53710047 58.98513048 64.21787865 C 63.26327534 61.63547077 65.07077175 C 61.15307137 58.84805042 66.75964394 H 61.88611090 58.13020065 67.14454752 H 60.33647825 58.29722799 66.27875431 H 60.73523594 59.36596342 67.63356248 C 64.27530378 62.73450923 65.27560125 O 63.42716225 59.54971334 68.32751787 H 63.65147986 61.46354545 70.93622746 H 60.99261134 61.32107055 71.15148928 O 60.59462017 67.24258807 69.63447876 N 61.17020101 65.25230028 68.81748728 C 60.12784294 65.98681424 69.32504937 C 62.36866370 66.06879851 68.59858513 H 63.25016811 65.52688828 68.96565358 C 62.04985885 67.21772056 69.62646373 C 60.98117852 63.86556331 68.46402064 H 60.02010489 63.58722869 68.91697772 C 62.13337651 62.99967817 69.04306088 H 63.08016913 63.39625669 68.64863030 H 63.93788354 63.46278667 66.02345683 C 62.20404549 63.07917507 70.59268350 H 62.16130667 64.14839658 70.83963216 S 60.71517091 63.63815785 66.64049271 C 59.41501094 62.37873050 66.64937807 H 59.76270773 61.45447288 67.12098961 H 59.18831247 62.17217314 65.59678955 H 58.51242172 62.75413600 67.14746650 C 63.54009115 62.54266726 71.11465589 H 63.62076588 62.71527168 72.19606441 C 61.01456649 62.41330083 71.29648403 H 60.04920893 62.82216063 70.96987092 H 61.08635359 62.57837711 72.37940430 C 61.56342836 67.18437146 66.37926586 H 61.62892348 68.24557046 66.64616371 H 60.54946998 66.82866580 66.59995185 H 61.70314923 67.10483336 65.29272699 C 62.62849703 66.34968618 67.09612124 H 62.58720203 65.33943513 66.65137157 C 64.04857567 66.86202496 66.82843580 H 64.28151661 66.77200835 65.75890100 H 64.16964311 67.91527755 67.10656650 C 62.52059172 66.80613825 71.03444517 C 63.78682209 66.24872021 71.26010734 H 64.47244003 66.07103857 70.43121864 C 64.19231738 65.88782097 72.54466432 C 63.33540657 66.07551500 73.62860288 H 63.64645928 65.78443047 74.63161480 C 62.07622492 66.63736227 73.41559566 H 61.39636462 66.78936369 74.25386658 C 61.67432208 67.00541667 72.13177693 H 60.68760374 67.43521141 71.97203689 C 62.53126271 68.62922707 69.29928405 C 61.62571515 69.60408025 68.86475829 H 60.57525129 69.34530569 68.75751391 C 62.06033022 70.89800093 68.57395536 H 61.33827984 71.64193839 68.23734034 C 63.40449608 71.23995116 68.71494819 H 63.74298712 72.25057680 68.48768370 C 64.31084189 70.27782209 69.16296697 C 63.87567625 68.98789786 69.46054786 H 64.59768823 68.25909768 69.82406695 O 58.97990513 65.64120776 69.50184241 H 64.42648087 63.26446067 64.32781337 H 65.24136686 62.35309875 65.62380751 O 64.47681325 61.77532873 67.83440033 H 64.38816766 63.04247052 70.62836828 H 64.80016099 66.27549254 67.37755311 H 65.17697681 65.44484212 72.69217038 H 65.36313204 70.53197118 69.28920095 NAME = C19H19NO5:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H19NO5/c1-24-17(22)14-13-8-5-9-20(13)19(15(14)18(23)25-2)10-11-6-3-4-7-12(11)16(19)21/h3-4,6-7,13H,5,8-10H2,1-2H3/t13-,19+/m1/s1 # SMILES : COC(=O)C1=C(C(=O)OC)[C@@]2(N3[C@@H]1CCC3)Cc1c(C2=O)cccc1 # Smarts: Unknown # Reference code: XOKGAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 80.30367374 95.76915023 98.72164199 C 80.76132646 94.49634719 98.03705838 C 82.09325466 94.51521627 97.84806707 C 79.89105452 93.39955423 97.57644015 C 77.64467152 92.71881591 97.30500478 O 82.05149241 97.21352808 96.29902259 O 78.57766672 93.71912059 97.75451434 O 80.26739900 92.34711649 97.09141025 H 79.72879049 96.38576924 98.01278788 H 76.65310408 93.13480441 97.50337595 H 77.77480047 92.52380840 96.23327453 C 79.53277059 95.59347282 100.04862888 C 80.24918650 96.55510135 101.00474637 C 81.70113412 96.45803944 100.54465645 N 81.57860719 96.46094209 99.07805174 H 78.46326104 95.79999663 99.93531313 H 79.63296559 94.55918874 100.40834845 H 79.88277166 97.58260543 100.86979803 H 80.12640527 96.28339721 102.06046675 H 82.30836028 97.30732061 100.88749472 H 82.15584677 95.52756467 100.94337008 C 84.07334117 91.45406749 97.37295491 H 84.34741142 90.78002769 98.18878714 H 84.96719737 91.86031379 96.88399607 H 83.45853092 90.93141273 96.63016892 C 82.92126512 96.69999290 96.96920062 C 84.37911323 96.71366705 96.75253516 C 85.08430097 97.17417946 95.63770414 C 86.46967306 97.04534203 95.63536080 C 87.12801554 96.46934519 96.73310893 C 86.41812146 96.01908887 97.84851866 C 85.03031088 96.14866766 97.85474441 C 84.06028003 95.77782529 98.94841446 C 82.66104130 95.85774213 98.29208873 C 82.91511513 93.49205942 97.14480048 O 83.30518663 92.51012171 97.99002900 O 83.24566633 93.57777345 95.97991034 H 84.54627929 97.60495026 94.79347830 H 87.04975728 97.38220868 94.77655978 H 88.21369532 96.37063830 96.71282104 H 86.94399801 95.57688288 98.69575781 H 84.13181410 96.50767905 99.76718617 H 84.26843617 94.79061164 99.38176511 NAME = C20H18Br2O3:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C20H18Br2O3/c1-17-11-19(13-3-7-15(21)8-4-13)20(24-17,12-18(2,23-17)25-19)14-5-9-16(22)10-6-14/h3-10H,11-12H2,1-2H3/t17-,18-,19+,20+/m0/s1 # SMILES : C[C@@]12C[C@]3([C@@](O1)(C[C@@](O2)(O3)C)c1ccc(cc1)Br)c1ccc(cc1)Br # Smarts: Unknown # Reference code: XUYRIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.43771162 46.06717902 45.50654515 H 18.83205536 45.31403452 46.00658828 C 18.97165266 46.66966840 44.33774423 H 18.00387347 46.39398079 43.92287081 C 19.76111618 47.62695899 43.70607575 H 22.44693647 42.56604277 47.77050755 H 20.37504305 42.16442174 49.76647382 H 19.17170470 42.54614495 48.50371006 Br 24.91327181 44.96265107 41.34034533 C 22.39391374 44.59503892 46.99323652 O 23.36959127 44.88726595 48.01183075 C 22.60869578 45.43064050 49.09678998 C 21.82690986 46.54019051 48.38206554 H 22.52996664 47.29931899 48.01772731 H 21.04770436 47.01113941 48.99006097 C 21.20578923 45.70261998 47.26190306 O 20.16097672 44.93644000 47.89141808 C 20.84771130 43.88366476 48.57819530 C 21.70680979 43.30496136 47.44673333 H 21.05102352 42.87047551 46.68221597 C 23.53073716 45.82169718 50.22178659 H 24.06915895 44.93845373 50.58443763 H 22.95021988 46.24666168 51.04838091 H 24.25510573 46.56682178 49.87236417 C 19.85061093 42.97599007 49.24957592 H 19.26673678 43.54404727 49.98302304 O 21.69603452 44.43664017 49.60446353 C 23.03005994 44.62068812 45.63507749 C 24.30090958 45.17697084 45.45559005 H 24.84896842 45.53598367 46.32438862 C 24.86997999 45.27590032 44.18569313 H 25.86098778 45.70729142 44.05715418 C 24.15342242 44.81806133 43.08317972 C 22.88737497 44.25423541 43.23379326 H 22.33410708 43.90237773 42.36539292 C 22.33754430 44.15490429 44.50908380 H 21.33961133 43.73044420 44.61377089 C 20.67763496 46.41544288 46.05242812 C 20.99826519 47.99705662 44.23125965 H 21.60926469 48.74383542 43.72824923 C 21.44474557 47.39241917 45.40325768 H 22.42151597 47.67464524 45.79472631 NAME = C15H17NO3(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H17NO3/c17-14(11-5-2-1-3-6-11)15(18)16-12-7-4-8-13(19-16)10-9-12/h1-3,5-6,9-10,12-14,17H,4,7-8H2/t12-,13+,14-/m1/s1 # SMILES : O=C(N1O[C@H]2CCC[C@@H]1C=C2)[C@@H](c1ccccc1)O # Smarts: Unknown # Reference code: XUZNUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.59373979 65.34195314 53.55448851 H 48.47861460 64.25480770 53.69802429 H 48.51722437 64.15902641 56.01654038 O 49.91973425 66.38769178 51.83119312 C 49.91016751 65.60562989 52.79625544 C 48.60753302 66.01088971 54.92295804 C 48.65846087 67.40693051 55.02409803 H 48.01053505 66.33049784 52.02858613 H 48.68280443 68.01159923 54.11691646 C 48.66428663 68.02334286 56.27384337 C 48.61674342 67.25259199 57.43866984 C 48.56189702 65.86172582 57.34438070 C 48.55876389 65.24658993 56.09143421 H 48.70293457 69.11090656 56.34075748 H 48.61668436 67.73620761 58.41559015 H 48.51577398 65.25345727 58.24807238 O 50.93598475 64.10372816 54.30692192 N 51.03433875 64.98682971 53.21123753 C 52.00861710 63.11917942 54.24255685 C 52.34031253 65.15954400 52.54482816 C 53.44339214 64.92419016 53.54310592 C 53.30840587 63.87598237 54.36064863 C 51.90282762 62.23725971 52.97567629 C 52.71275996 62.72772673 51.76426446 C 52.43796339 64.17829501 51.34454339 H 51.80446782 62.51982876 55.13820167 H 54.30718752 65.58729261 53.55575165 H 54.04847619 63.60048247 55.11096558 H 50.83282914 62.15084315 52.73086432 H 52.24307338 61.22477161 53.23844549 H 52.51692018 62.06176982 50.91192408 H 53.78208578 62.61687888 51.99513273 H 51.49437449 64.26094035 50.78687211 H 53.23467444 64.52437816 50.66963503 H 52.33393214 66.18870043 52.16709243 NAME = C8Cl4N2:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11 # SMILES : N#Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C#N # Smarts: Unknown # Reference code: BAWNOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.78512187 23.89913131 23.97038816 N 21.00777836 22.83621315 25.83568259 C 23.03474545 24.27099565 25.10655247 C 21.91970582 23.48173239 25.50763636 Cl 22.45461635 25.84788072 27.22169686 C 23.38340777 25.42061679 25.84750264 Cl 25.81105250 24.24811928 22.20175876 C 24.88226108 24.67538321 23.57595298 N 27.25789049 27.25978685 23.58777304 C 25.23092340 25.82500435 24.31690315 C 26.34596303 26.61426761 23.91581927 Cl 24.92689248 27.59683371 26.33308756 C 24.48054698 26.19686869 25.45306747 NAME = C28H17NO3:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C28H17NO3/c1-32-20-14-12-19(13-15-20)22-5-3-7-24-26(22)28(31)25-21(4-2-6-23(25)27(24)30)18-10-8-17(16-29)9-11-18/h2-15H,1H3 # SMILES : COc1ccc(cc1)c1cccc2c1C(=O)c1c(C2=O)cccc1c1ccc(cc1)C#N # Smarts: Unknown # Reference code: YADXUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.85168689 53.74421766 50.95128779 C 46.88670128 50.50997229 51.16321508 C 46.41981172 51.69720464 50.58984366 H 46.22176350 51.71142950 49.51896515 C 47.07817872 49.31694807 50.28543874 C 47.38091677 48.01684084 50.94834995 C 47.40785459 46.85603426 50.16853942 H 47.23482003 46.94738034 49.09720978 C 47.64739048 45.62669572 50.77212059 H 47.67102038 44.71748924 50.17155931 O 46.93546578 49.39755366 49.06803841 C 46.96383944 51.58129923 53.35712520 C 46.48079060 52.75271483 52.75915056 H 46.28924116 53.62130719 53.38975056 C 47.81763307 45.54809938 52.15578258 H 47.93899543 44.57620447 52.63498968 C 47.62596803 47.94884289 52.33609519 C 47.79939768 46.69332682 52.96387158 C 47.85100201 49.22570808 53.07479222 C 47.18424471 50.45045109 52.53882751 C 47.17823851 51.56543028 54.82712685 C 48.07700542 52.46181953 55.42308284 H 48.65195152 53.14172321 54.79495794 C 48.27436393 52.46394150 56.79855122 H 48.98802690 53.14854167 57.25378401 C 47.55872057 51.56811881 57.61036542 C 46.63714438 50.68335168 57.02372868 H 46.08010322 49.99289425 57.65422193 C 46.45098656 50.69122915 55.64946880 H 45.73703264 50.00227262 55.20017557 C 47.76571322 51.55506455 59.02215057 C 47.87320494 46.55003982 54.43686830 C 46.81294615 46.99991905 55.24282912 H 45.93741638 47.44768438 54.77126150 C 46.85314006 46.87194367 56.62136337 H 46.02723721 47.21106719 57.24549458 C 47.96987238 46.29125434 57.24183029 C 49.02658615 45.81749746 56.45379782 C 48.96346553 45.94217345 55.06471469 C 49.04977215 45.69042914 59.28754593 H 48.81201060 45.76271836 60.35309140 H 49.21550317 44.63417263 59.02183143 N 47.93549433 51.54270916 60.17504191 O 48.62290202 49.29137625 54.02459614 O 47.92285223 46.23140581 58.60335459 H 49.90423376 45.36225358 56.90715129 H 49.80273383 45.59224770 54.46307445 H 49.96304433 46.26934455 59.07881577 NAME = C32H36O4:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C32H36O4/c1-3-5-7-13-19-35-29-21-27(31(33)25-17-11-9-15-23(25)29)28-22-30(36-20-14-8-6-4-2)24-16-10-12-18-26(24)32(28)34/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3/b28-27+ # SMILES : CCCCCCOC1=C/C(=C\2/C=C(OCCCCCC)c3c(C2=O)cccc3)/C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: YAPGIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.47116301 26.14860219 20.52966490 H 27.53459950 26.50522812 21.88608373 C 25.49967480 26.05041146 22.45853531 H 24.48035214 26.22032612 22.07136020 H 25.54394108 26.57517655 23.42830004 C 25.70996461 24.55098714 22.68555111 H 25.66787981 24.02856564 21.71562669 H 26.72816648 24.38264150 23.07332734 H 23.66363596 24.05479496 23.26470788 C 24.68917857 23.93495010 23.64320500 H 24.86622192 22.86041209 23.78555375 H 24.73180660 24.41201810 24.63314000 H 25.17377369 34.59308471 20.44134052 C 27.79211576 30.90914368 19.35209930 C 28.85226790 30.40080407 18.64292394 H 29.10506376 29.35055779 18.72721733 C 29.67468494 31.17465641 17.77322558 C 29.33822673 32.63253765 17.64596726 C 27.84419056 34.49818790 18.33305641 H 28.44926954 35.12427744 17.67892115 C 26.77196875 35.02026677 19.04790292 H 26.52125966 36.07730942 18.96058732 C 26.01487612 34.18574513 19.88006966 C 26.33158238 32.83707258 19.99413004 H 25.74881354 32.18178737 20.63838490 C 27.41448892 32.30361195 19.27395549 C 28.17956843 33.14141746 18.43412495 O 27.01518958 30.16772196 20.17488870 C 27.30955352 28.76584015 20.31769680 H 27.25844521 28.28102147 19.32853799 H 28.33872911 28.64702912 20.69562785 C 26.29449851 28.17311499 21.27736984 H 26.35431357 28.70870165 22.23777317 H 25.28239985 28.34975616 20.88077239 O 29.95666085 33.43764405 16.93262361 C 32.64279482 30.84609320 15.48647625 C 31.58259169 31.35441786 16.19558721 H 31.32980484 32.40466565 16.11128780 C 30.76014246 30.58055666 17.06524790 C 31.09656383 29.12266217 17.19246177 C 32.59069019 27.25703978 16.50549201 H 31.98556953 26.63094015 17.15957876 C 33.66295367 26.73497357 15.79069973 H 33.91365661 25.67792898 15.87801199 C 34.42008972 27.56950744 14.95858526 C 34.10338098 28.91817811 14.84451681 H 34.68618610 29.57347053 14.20030247 C 33.02042916 29.45162750 15.56463242 C 32.25530418 28.61380828 16.40440792 O 33.41978534 31.58753512 14.66376417 C 33.12543426 32.98942199 14.52097192 H 33.17655243 33.47422476 15.51013904 H 32.09625971 33.10825238 14.14304720 C 34.14048972 33.58215203 13.56130232 H 34.08066162 33.04657945 12.60089204 H 35.15259049 33.40549741 13.95788821 O 30.47804395 28.31752701 17.90569900 H 35.26122793 27.16217781 14.39736124 C 35.74580899 37.82032881 11.19548643 H 35.56876243 38.89486635 11.05313790 H 35.70318097 37.34326091 10.20555135 C 33.91920780 35.08112616 13.34021430 H 33.96384706 35.60665826 14.30903316 H 32.90039510 35.25005523 12.95262094 C 34.93531680 35.70486424 12.38015365 H 35.95464161 35.53494845 12.76732260 H 34.89104497 35.18010177 11.41038777 C 34.72502556 37.20428911 12.15314172 H 34.76711194 37.72670920 13.12306676 H 33.70682293 37.37263475 11.76536751 H 36.77135248 37.70048684 11.57398210 NAME = C14H20N2O5S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H20N2O5S/c1-9(2)13(14(18)21-4)16-22(19,20)12-8-6-5-7-11(12)15-10(3)17/h5-9,13,16H,1-4H3,(H,15,17)/t13-/m0/s1 # SMILES : COC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccccc1NC(=O)C # Smarts: Unknown # Reference code: YAZJEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 53.16232455 47.34748823 49.55932218 O 52.72393668 48.26681004 48.51205363 O 52.62876582 47.48609123 50.89913839 O 55.64575286 47.07095549 52.96446083 O 55.90517521 48.88087064 51.61470728 N 53.56911305 46.20173418 46.75790096 H 53.37194897 47.16482448 47.03557996 N 54.82768749 47.45925879 49.51659581 H 55.09583016 48.43233307 49.35763154 C 54.15103353 46.01459941 45.51513842 C 53.23194065 45.24569713 47.71531915 C 52.94111749 45.66037964 49.04074523 C 52.54311991 44.74168786 50.01482926 H 52.31871419 45.10956894 51.01445423 C 52.45239138 43.38850501 49.70310878 H 52.14534660 42.67302518 50.46412148 C 52.76773472 42.96695424 48.41020144 H 52.70973808 41.90897179 48.15443004 C 53.14780540 43.87353674 47.42432650 H 53.38894319 43.54121700 46.41948977 C 55.61532694 46.77432541 50.54914915 H 55.09692832 45.83843365 50.80160506 C 57.01200398 46.40839703 49.97538041 H 57.46683933 47.34979131 49.62030001 C 57.92908749 45.80599004 51.04491665 H 57.48870639 44.89772778 51.48062943 H 58.12978518 46.50202996 51.86914760 H 58.89293904 45.53005204 50.59784264 C 56.85221092 45.46134246 48.78131379 H 57.83161566 45.22934795 48.34291887 H 56.22315132 45.89755574 47.99754819 H 56.39140338 44.51180153 49.09161123 C 55.70790188 47.56034658 51.85870605 C 54.39109340 47.30741690 44.75744040 H 53.96936921 47.20661020 43.75047522 H 55.47392171 47.45004937 44.64476340 H 53.96370918 48.19303133 45.24255135 C 55.98325040 49.71822327 52.78829829 H 55.04867320 49.65690398 53.35838454 H 56.14079888 50.73277363 52.41319549 H 56.81772956 49.40626534 53.42783594 NAME = C40H27NO3:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C40H27NO3/c1-24-14-8-13-23-31(24)41-36(42)34-35(37(41)43)40(26-17-6-3-7-18-26)33-30-22-12-10-20-28(30)27-19-9-11-21-29(27)32(33)39(34,38(40)44)25-15-4-2-5-16-25/h2-23,34-35H,1H3/t34-,35+,39+,40- # SMILES : O=C1N(c2ccccc2C)C(=O)[C@H]2[C@@H]1[C@@]1(c3ccccc3)c3c([C@@]2(C1=O)c1ccccc1)c1ccccc1c1c3cccc1 # Smarts: Unknown # Reference code: YEXZIM01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.46349453 17.54365932 21.41817455 H 32.57408749 16.95394922 21.19274313 C 34.65531012 17.28138281 20.74420008 H 34.69181819 16.48761972 19.99823858 C 35.79600301 18.03449024 21.02079798 H 36.73087985 17.83899768 20.49718307 H 31.26371049 18.23591023 22.67662423 H 32.15234774 18.60597698 24.16558135 C 33.53894830 23.32251013 26.51005679 C 33.30835988 23.36972690 24.95963429 C 34.56263398 22.51381250 24.56896209 H 35.43989145 23.16973590 24.48324509 C 34.43411088 21.70407673 23.28412917 C 34.64969389 20.11119867 25.00477605 C 34.71300586 21.46637512 25.70019727 H 35.67708932 21.54650816 26.22101105 C 33.54818657 21.76701934 26.70597341 C 32.23670645 21.50917187 25.96924903 C 32.09977481 22.43775128 24.95203923 C 30.97514038 22.42372511 24.06443447 C 30.88805093 23.25269243 22.92091504 H 31.71992991 23.90426530 22.67124084 C 29.77009544 23.23325204 22.11048343 H 29.72627347 23.87564319 21.23158775 C 28.69651395 22.38283274 22.42065723 H 27.80560422 22.37443578 21.79287892 C 28.77623455 21.53437748 23.50973588 H 27.94231968 20.86409718 23.70583288 C 29.91365575 21.50585549 24.34766387 C 30.05901743 20.52787813 25.41613178 C 29.07716938 19.54298867 25.66514483 H 28.14596385 19.55266896 25.10311190 C 29.27444153 18.53763088 26.59404168 H 28.49780939 17.79006723 26.75490724 C 30.48147297 18.46607856 27.30797635 C 31.45508128 19.42547809 27.11025331 H 32.39180113 19.35826377 27.65501290 C 31.26100672 20.48426576 26.19187248 C 33.18886021 24.75681673 24.39591244 C 33.99340382 25.22095052 23.34842395 H 34.70391400 24.55157306 22.86649735 C 33.84937016 26.52291043 22.86518183 C 32.90164296 27.38021028 23.42229037 H 32.78841665 28.39550524 23.04260010 C 32.09516492 26.92647843 24.46838617 H 31.35011716 27.58697757 24.91160385 C 32.23891756 25.62903060 24.95115260 H 31.59854082 25.28377322 25.76236166 C 34.53362976 19.29344062 22.64743018 C 35.73101872 19.04399346 21.97780463 H 36.60684199 19.64776128 22.21330559 C 32.07930712 18.83694510 23.09409965 H 31.79717857 19.89384263 23.00505093 N 34.51700618 20.34363896 23.62598245 O 33.67731134 24.20787866 27.30323577 O 34.30131917 22.12733551 22.15514824 O 34.71869270 19.01415933 25.51845962 H 34.47735040 26.86142402 22.04117884 H 30.65508494 17.65501335 28.01446057 C 33.70790250 21.32448912 28.13227519 C 32.82249553 21.83040111 29.09742156 H 32.03170524 22.51713842 28.79694408 C 32.93365139 21.45420209 30.43282545 H 32.23504868 21.85681440 31.16607367 C 33.93561762 20.56677758 30.83167284 H 34.02228115 20.27034503 31.87686107 C 34.82130535 20.06012153 29.88170076 H 35.60088078 19.35856720 30.17836449 C 34.70969160 20.43637207 28.54184119 H 35.37920359 19.99070353 27.80814948 NAME = C24H17NS:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C24H17NS/c25-17-22-21-13-7-8-14-23(21)26-24(22)16-20(19-11-5-2-6-12-19)15-18-9-3-1-4-10-18/h1-15H,16H2/b20-15+ # SMILES : N#Cc1c(C/C(=C\c2ccccc2)/c2ccccc2)sc2c1cccc2 # Smarts: Unknown # Reference code: YIBSOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 53.98918053 43.15344084 31.74735737 C 54.62923206 44.87282350 32.86272854 H 53.65289348 45.35748756 32.85177472 C 55.76399734 46.75710426 34.20321787 C 54.65579127 47.63017289 34.32907388 H 56.34414139 50.01936656 33.67781875 H 56.54425474 48.95255769 35.50547763 H 56.12259497 50.84836290 31.38271083 S 58.16349332 45.81251904 34.35005375 C 56.97417468 44.85398160 33.51088613 C 57.17025660 43.61602573 32.89243438 H 58.14634611 43.13257631 32.90169400 C 56.08353572 43.01825609 32.26265249 H 56.21286962 42.05317718 31.77391844 C 54.82380700 43.64277881 32.24820765 C 55.71155706 45.49432901 33.50566619 C 57.00999744 47.05329276 34.72055375 C 58.60280738 49.00005828 34.88176491 H 60.47543447 49.89092184 35.09088314 C 58.44618988 49.50271207 33.49719177 C 57.21473559 49.99089944 33.02359671 C 59.53435436 49.48469353 32.60566045 H 60.48322856 49.06096787 32.93488214 C 57.41357047 48.27721296 35.48325678 H 57.62356778 48.02111636 36.53046314 C 59.74780267 49.22959931 35.56973467 C 60.12772591 48.78593368 36.91695449 C 60.77911886 49.69990666 37.76800405 H 60.97104993 50.71208074 37.40910938 C 61.16051108 49.33945762 39.05762143 H 61.65167464 50.07037527 39.70009131 C 60.91878158 48.04580696 39.52572857 H 61.22109601 47.76020230 40.53294349 C 60.30439033 47.11621226 38.68518578 H 60.13619626 46.09562722 39.02932031 C 59.91770279 47.47865769 37.39596233 H 59.48339067 46.72302087 36.74176299 C 57.08639841 50.46809663 31.72080445 C 58.18062601 50.45862698 30.85458557 H 58.07647870 50.82486660 29.83348182 C 59.40586781 49.96179370 31.30352157 H 60.26264234 49.92904844 30.63022460 NAME = C13H19NO6:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C13H19NO6/c1-19-8-4-2-7(3-5-8)14-13-12(18)11(17)10(16)9(6-15)20-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12+,13-/m1/s1 # SMILES : OC[C@H]1O[C@@H](Nc2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O # Smarts: Unknown # Reference code: YIHVEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.09366561 26.86447023 33.69879691 C 20.97028220 26.02585372 32.77117441 C 22.19033899 25.52685302 33.55914194 H 19.69683554 26.18857711 34.48150005 H 21.32403749 26.65611420 31.93730336 H 21.84783074 24.91033716 34.41626124 H 20.49752441 24.61835896 31.46834248 H 22.73945125 23.77774493 32.40590542 O 21.21328429 29.02143712 33.45814666 O 19.01311990 27.47861087 32.99359080 C 22.16772506 27.44469660 35.00175164 C 20.87551952 27.99162482 34.38141486 H 21.89030095 26.76631964 35.83307048 H 20.25434105 28.40167673 35.19941884 H 20.41837949 29.16048087 32.91394566 H 18.63931263 26.79044049 32.41703847 O 22.91259561 26.66527032 34.02894952 O 24.32832935 24.37083986 33.52213628 C 23.19311990 24.72003072 32.74327668 C 25.63102461 26.86314223 37.53672204 C 27.98517454 26.64560939 39.09627235 H 25.86546702 25.87045887 37.91524378 H 23.87701332 26.14762416 36.53650570 H 24.61833561 25.19462658 33.95338766 H 23.48577041 25.30869469 31.85177840 H 28.91306388 26.82033170 39.65037574 H 27.21874157 26.25607538 39.78679424 H 28.17067552 25.89998629 38.30537501 O 27.61220735 27.90466138 38.55411128 N 22.96509612 28.50236969 35.49098477 C 24.13347532 28.27876885 36.23444824 C 24.98061814 29.36733914 36.51377567 C 26.12408275 29.20939577 37.28163595 C 26.46124376 27.95385732 37.80681394 C 24.48434331 27.02556323 36.75120454 H 24.72849203 30.35504919 36.12404088 H 26.77512586 30.05742467 37.49097612 H 22.98282019 29.31248592 34.87801029 NAME = C10H10Cl2N2OS2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H10Cl2N2OS2/c1-14(10(16)17-2)13-9(15)6-3-4-7(11)8(12)5-6/h3-5H,1-2H3,(H,13,15) # SMILES : CSC(=S)N(NC(=O)c1ccc(c(c1)Cl)Cl)C # Smarts: Unknown # Reference code: CECWIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 143, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.24782559 55.01610499 40.62084090 H 38.70673165 54.26518863 41.14042719 H 39.72072326 53.45650094 39.89447180 O 40.11334575 51.31602003 45.59095693 S 39.86549640 55.63351684 43.49765110 C 41.68501336 48.89069246 45.59961970 H 41.09617949 49.07235930 46.49718009 C 42.28560860 47.65832552 45.38192671 H 42.19196666 46.85582764 46.11127912 C 43.02039453 47.42572300 44.21438131 C 43.14437851 48.44529314 43.25665019 Cl 43.75010406 45.88045334 43.97148149 Cl 44.01370951 48.19015510 41.78395740 C 40.57976545 54.14471796 43.43911835 C 41.30332485 54.24489868 45.81397195 H 40.32890345 54.20024124 46.31795381 H 41.59288554 55.29425605 45.68708889 H 42.04912080 53.71344049 46.41335028 C 41.13803683 51.22119106 44.93382424 C 41.82425213 49.91899893 44.65913146 C 42.54834253 49.68631839 43.48496885 H 42.62309721 50.44544283 42.70730068 N 41.24342338 53.59515425 44.50563165 N 41.77095518 52.32471040 44.37513883 H 42.72784715 52.25687170 44.03568525 S 40.61794492 53.07382520 42.01786451 NAME = C17H24Cl2O5:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C17H24Cl2O5/c1-21-10-8-14(24-9-10)13(20)15(18)11-6-4-5-7-12(11)16(14,19)17(15,22-2)23-3/h10-12H,4-9H2,1-3H3/t10-,11+,12-,14+,15+,16-/m1/s1 # SMILES : CO[C@H]1CO[C@@]2(C1)C(=O)[C@@]1(C([C@@]2(Cl)[C@H]2[C@@H]1CCCC2)(OC)OC)Cl # Smarts: Unknown # Reference code: YIPCUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.44651807 47.03574791 51.24460396 H 45.04506822 46.96932111 52.26487869 C 45.96611207 48.53276352 49.33959990 H 45.07366360 48.22806508 48.77816564 C 46.11526735 47.82622084 45.46999183 H 45.17821785 47.81771401 44.90225131 C 45.58092112 48.50472484 50.82287996 H 44.62923270 49.03662008 50.95826392 H 45.97703641 54.98622354 50.06927326 O 45.85589956 48.63070302 46.63186327 Cl 45.09593867 51.02272099 48.51534986 H 46.31897184 49.01519621 51.44819575 H 46.67317692 46.67428452 48.41781709 C 47.81059681 46.97075856 50.22187140 H 48.60941907 46.27336864 49.93426913 H 46.62006824 45.24952550 50.81017238 C 46.79785934 46.27921408 51.15426644 H 47.24855854 46.19315819 52.15300185 C 47.99124559 48.29987323 47.97432146 C 47.10761773 47.51402928 48.98001982 C 46.43367264 49.83473693 48.64290282 C 47.75045621 50.42535726 49.22571767 C 48.78252244 49.35613580 48.74319271 C 46.94196298 49.23210635 47.26171250 H 46.91868010 48.24787213 44.85225834 H 46.38345959 46.79961302 45.75328866 C 46.94394152 51.02374019 45.61591624 H 47.52580197 51.16213260 44.69763322 H 45.94168507 50.65316815 45.37011546 H 46.84637657 51.98824382 46.13324091 H 48.29990098 47.79600259 50.75926933 C 48.16519108 51.84615933 48.76801006 H 47.41628137 52.29183607 48.10866476 H 49.11983127 51.80950747 48.23178893 C 48.30395187 52.65713785 50.07143024 H 49.15348906 53.36261650 50.01324505 C 48.53636961 51.56375292 51.09891955 H 49.60186791 51.28453635 51.14139996 C 46.83159553 54.47107186 49.61662793 H 47.68721103 55.16946839 49.56024319 H 46.55330462 54.17200255 48.59049106 O 47.67556430 50.07929688 46.41207855 O 49.96636637 49.37850325 48.97663022 O 47.74298676 50.45437038 50.65433928 O 47.12308176 53.36058981 50.44510762 Cl 49.02998852 47.27650659 46.96015043 H 48.17905205 51.84293811 52.09678394 NAME = C40H26N4:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C40H26N4/c1-5-13-27(14-6-1)37-39(29-17-9-3-10-18-29)43-35-25-31(21-23-33(35)41-37)32-22-24-34-36(26-32)44-40(30-19-11-4-12-20-30)38(42-34)28-15-7-2-8-16-28/h1-26H # SMILES : c1ccc(cc1)c1nc2cc(ccc2nc1c1ccccc1)c1ccc2c(c1)nc(c(n2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YIRMAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.30221910 12.87063909 18.68861157 H 17.96240342 14.69196434 17.31765230 H 18.97076551 10.76736556 19.00994254 H 18.39749355 12.97118357 18.09342291 H 12.95276594 18.07830155 12.07791814 H 15.01424864 19.40997212 11.65409788 C 13.65025073 17.33400623 13.98283150 C 13.76066581 18.08356639 12.80952978 C 14.91398494 18.83504999 12.57451614 H 12.75477636 16.74143616 14.17050362 N 17.22867475 16.87788663 16.18814992 N 18.79048670 19.12976434 16.82155749 C 19.78105681 15.33251756 18.33036032 C 18.64093498 15.50882731 17.55381157 C 18.31028710 16.76575087 17.00313930 C 16.93652127 18.07212081 15.69440742 C 17.68718901 19.24616165 16.09425274 C 19.13906524 17.89750291 17.26323160 C 15.83688481 18.10901679 14.69886166 C 14.68512372 17.33770060 14.91536978 C 15.94241983 18.85414408 13.51384145 C 17.27319165 20.63119909 15.76375572 C 15.93383391 21.04223411 15.85636585 C 15.58009092 22.36161493 15.58370773 C 16.55415336 23.28660927 15.20197521 C 17.88994002 22.88816518 15.11396576 C 18.24851254 21.57369539 15.40345472 H 14.61527379 16.74331317 15.82542493 H 16.83728837 19.44479733 13.32171436 H 15.16592814 20.32874500 16.15250705 H 14.53799780 22.66867614 15.67042709 H 16.27342278 24.31591481 14.97901659 H 18.65620151 23.60608881 14.82129085 H 19.28970155 21.25783254 15.35405215 N 22.68737131 12.46704127 21.04945600 N 21.12555965 10.21516347 20.41604802 C 20.13498947 14.01241026 18.90724527 C 21.27511113 13.83610058 19.68379429 C 21.60575905 12.57917701 20.23446649 C 22.97952486 11.27280707 21.54319840 C 22.22885724 10.09876620 21.14335293 C 20.77698108 11.44742490 19.97437393 C 24.07916130 11.23591108 22.53874418 C 25.23092238 12.00722731 22.32223609 C 23.97362630 10.49078375 23.72376436 C 22.64285462 8.71372877 21.47384997 C 23.98221238 8.30269378 21.38123991 C 24.33595538 6.98331297 21.65389804 C 23.36189294 6.05831860 22.03563051 C 22.02610627 6.45676266 22.12363988 C 21.66753374 7.77123245 21.83415091 H 25.30077230 12.60161477 21.41218096 H 23.07875777 9.90013046 23.91589142 H 24.75011815 9.01618291 21.08509876 H 25.37804851 6.67625178 21.56717873 H 23.64262354 5.02901307 22.25858913 H 21.25984478 5.73883902 22.41631476 H 20.62634471 8.08709527 21.88355343 C 26.26579537 12.01092165 23.25477437 C 26.15538031 11.26136144 24.42807605 C 25.00206119 10.50987780 24.66308967 H 27.16126973 12.60349174 23.06710226 H 26.96328018 11.26662626 25.15968769 H 24.90179751 9.93495563 25.58350790 C 20.30953907 17.71315213 18.03772634 C 20.61382737 16.47428865 18.54899371 H 21.95364251 14.65296363 19.91995383 H 20.94528112 18.57756212 18.22766252 H 21.51855309 16.37374410 19.14418210 NAME = C27H40N2O7:GW5000.v0 # Number of atoms: 76 # Common name: Unknown # InChI=1S/C27H40N2O7/c1-23(2,3)19-20(24(4,5)6)36-27(19,26(10,11)12)22(25(7,8)9)35-21(30)16-13-17(28(31)32)15-18(14-16)29(33)34/h13-15,22H,1-12H3/t22-,27-/m1/s1 # SMILES : O=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)O[C@@H]([C@@]1(OC(=C1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: YIXLEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 57.47965311 57.00366982 51.91897617 O 57.71617215 58.40338772 53.58389707 N 58.11950759 57.82018803 52.57968736 C 60.25580297 59.05614753 52.83407178 C 59.50331112 58.12873242 52.12359355 C 59.99202692 57.47373693 50.99864188 C 61.28559062 57.78583994 50.59905967 H 59.84079906 59.55705013 53.70578939 H 59.38817831 56.75163413 50.45591676 O 66.97699025 61.22697622 54.11888616 O 63.65722610 60.29804234 52.88417647 O 61.83127161 61.06983929 54.02799667 O 62.98163536 57.43063548 49.05138052 N 61.84587018 57.10850220 49.39857196 C 67.52177371 60.17583960 53.37722255 C 66.43359112 59.36599448 53.34733907 C 65.70639193 60.45384087 54.17992829 C 64.55223065 61.27861192 53.51066297 C 68.97224604 60.30331577 52.96655662 C 69.85358104 59.50876871 53.95782324 C 69.20741184 59.80941242 51.52690415 C 66.12817370 58.00190261 52.75597511 C 65.90045529 58.13147402 51.23228079 C 64.88520174 57.34533836 53.38469535 C 67.29819786 57.02445195 53.00801731 C 62.34506424 60.33999493 53.20337416 C 61.55988336 59.33723132 52.41302492 C 62.07893436 58.70093564 51.28215959 H 63.08466857 58.90642983 50.92971928 H 70.91484198 59.62211913 53.69336134 H 69.71917560 59.88037778 54.98220681 H 69.61075223 58.44022708 53.95125636 H 70.25443347 59.98679642 51.24388209 H 69.01385564 58.73753712 51.41062302 H 68.56889772 60.34707391 50.81379094 H 65.61400909 57.16650540 50.78956455 H 65.10508399 58.85334418 51.01780337 H 66.80329721 58.48783055 50.72304941 H 64.67874917 56.39476265 52.87360966 H 65.04652553 57.11789723 54.44597302 H 63.99577652 57.97398439 53.29891464 H 67.04260034 56.02715199 52.62189004 H 68.22250055 57.33696462 52.51106226 H 67.50613185 56.93051676 54.08208077 H 65.24054737 61.10897300 50.76461681 C 65.43951727 60.19265609 55.71038308 C 66.53336643 59.27827247 56.29040877 C 64.06634926 59.55616830 55.99363571 H 66.40623988 59.20663417 57.37933653 H 66.48128218 58.26242926 55.88091271 H 67.53773597 59.67243542 56.09625281 H 64.00342715 59.32015731 57.06492301 H 63.23488392 60.23367928 55.76801054 H 63.91126845 58.62208978 55.44456889 C 69.37634537 61.79220667 53.03645003 C 64.84715550 62.41752543 52.47794998 C 65.51758008 63.59992433 53.20761426 C 63.49367810 62.93721798 51.94150215 C 65.68686617 61.97478344 51.26982700 H 63.96658164 61.75099114 54.30819207 H 70.43837058 61.89180955 52.77485331 H 68.79626856 62.40379657 52.33293515 H 69.22971510 62.20500823 54.04139168 H 65.61598687 64.44508650 52.51229280 H 64.90166663 63.94107320 54.05216626 H 66.50925306 63.34412674 53.58857003 H 63.67740717 63.81013639 51.30127486 H 62.97284790 62.19097121 51.32664996 H 62.82130375 63.24890310 52.75119447 H 65.73526760 62.79535523 50.54014188 H 66.71025430 61.71021853 51.54506471 C 65.49723910 61.54333356 56.45919366 H 65.33093489 61.36979372 57.53097686 H 66.47087272 62.02993892 56.33473951 H 64.71970270 62.24389831 56.12621629 NAME = C31H36N4P2S2:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C31H36N4P2S2/c1-5-26-38-32-36(27-18-10-6-11-19-27,28-20-12-7-13-21-28)34-39(31(2,3)4)35-37(33-38,29-22-14-8-15-23-29)30-24-16-9-17-25-30/h5-25,36-37H,1,26H2,2-4H3 # SMILES : C=CC[S@@]1[N]P([N][S@@]([N]P([N]1)(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YOGGEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.14633565 27.91719408 41.15735585 C 32.76645619 28.13319984 41.11974256 H 36.10310457 28.82631993 41.05177529 H 34.53576208 26.90706394 41.28550557 H 32.07869600 27.29281857 41.21491963 H 29.89109835 31.55364993 36.70236331 H 33.84675137 35.36108377 36.69236182 S 33.86893731 34.62046493 40.32847414 S 32.93165342 32.82903284 43.64472183 P 35.08228529 34.52468948 42.88203039 P 32.52025747 32.21422574 40.82054185 N 35.16969545 34.80842732 41.28902279 N 33.66896148 33.02943269 40.01726601 N 32.04318311 32.72352313 42.29776911 N 34.51867488 33.07805722 43.36895466 C 34.23262609 35.88680820 43.76253358 C 32.91572715 36.22038631 43.39954014 C 32.23340282 37.23175945 44.07402194 C 32.85379605 37.92722930 45.11362417 C 34.16171626 37.60443369 45.47775885 C 34.84681337 36.58903551 44.80950323 C 30.96349774 32.17147196 39.88091612 C 29.73528671 32.49085321 40.47057568 C 28.56868413 32.47895775 39.70340462 C 28.62211178 32.14190682 38.35014188 C 29.84663652 31.81798024 37.75899644 C 31.01361411 31.83543821 38.51981981 C 33.14777140 30.50770442 40.83385616 C 34.53155615 30.28776156 40.86196011 C 32.26677654 29.42496667 40.96026372 C 34.61283727 35.17563847 38.70323864 C 35.84684945 34.33470132 38.39332876 C 33.50481715 34.98166407 37.66574160 C 34.95400233 36.65612627 38.88864087 C 33.08586780 31.07841938 44.27368605 C 33.83732115 31.05079553 45.55427389 C 33.27268244 30.93399159 46.76160049 H 32.41982904 35.69376249 42.58376424 H 31.21156423 37.47711316 43.78413521 H 32.31917263 38.71960990 45.63763330 H 34.65399124 38.14531957 46.28636661 H 35.86758372 36.34637946 45.10281706 H 29.71322355 32.75203506 41.52779405 H 27.61441997 32.73269411 40.16558609 H 27.70974750 32.13137728 37.75348271 H 31.97085095 31.58846017 38.05921998 H 35.20066351 31.14248155 40.76821827 H 31.18965760 29.59455296 40.93627933 H 35.58382099 33.27395010 38.30058793 H 36.28707190 34.67226673 37.44367197 H 36.59885340 34.43844849 39.18521698 H 32.59248467 35.52989633 37.94047953 H 33.24835568 33.92171382 37.55506651 H 35.72260356 36.79066354 39.65863131 H 35.33331596 37.06408521 37.94071613 H 34.06973138 37.24114790 39.17854091 H 32.04717988 30.74013693 44.37679612 H 33.58969583 30.52292871 43.47446693 H 34.92041633 31.16220225 45.47063746 H 32.19307398 30.82592576 46.88103976 H 33.87127014 30.93679213 47.67191706 C 36.80768172 34.56125437 43.42584554 C 37.75578124 35.31054866 42.71836088 C 39.07591915 35.36340257 43.16469381 C 39.45454894 34.67028468 44.31685171 C 38.51112404 33.92089634 45.02268901 C 37.18922246 33.86649180 44.58020387 H 37.45035595 35.83375627 41.81317731 H 39.81268685 35.94415848 42.60954003 H 40.48770836 34.71107668 44.66252064 H 38.80618974 33.37446895 45.91859619 H 36.44387138 33.28001139 45.11620785 NAME = C34H36O4:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C34H36O4/c1-3-37-33(35)31-29-27-25-23-21-19-13-15-5-6-16-8-10-18(12-11-17(19)9-7-15)20(14-16)22(21)24(23)26(25)28(27)30(29)32(31)34(36)38-4-2/h7-10,13-14,21-32H,3-6,11-12H2,1-2H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32- # SMILES : CCOC(=O)[C@@H]1[C@@H]2[C@H]([C@@H]1C(=O)OCC)[C@@H]1[C@H]2[C@@H]2[C@H]1[C@@H]1[C@H]2[C@@H]2[C@H]1c1cc3CCc4cc2c(cc4)CCc1cc3 # Smarts: Unknown # Reference code: YOHPOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H -0.20782833 10.69485432 12.17586096 H 1.51764974 10.73892181 11.76192962 C 0.53782375 12.68569318 11.68671984 H 0.29483332 12.62169857 10.61783628 H 1.45732797 13.27549994 11.79418908 H -0.27677773 13.22186049 12.19025481 O 1.07203113 9.17781453 13.88080647 O 1.03594574 11.43944725 13.66238329 O -1.53852965 11.40838594 15.38399176 O -0.69221120 13.51018727 15.54169662 C 1.41059289 10.57028794 15.83179126 H 1.37155333 9.61006013 16.35698402 C 1.14214970 10.28414967 14.37280364 C 0.58113862 11.73362546 16.47998385 H 0.22762214 11.44158531 17.48172459 C -0.65935678 12.17057051 15.73532885 C -1.85737699 14.01533927 14.83937898 H -2.72406407 13.95604434 15.51399913 H -2.06202794 13.35763885 13.98359452 C -1.55828783 15.43792128 14.41946931 H -2.42434984 15.85964214 13.89221576 H -0.69400667 15.47572047 13.74359191 H -1.34482023 16.07353261 15.28834590 C 9.14206839 14.20452543 19.23330427 H 8.90492200 13.94752663 18.19216407 C 8.84820642 13.06002069 20.17534167 C 7.61166879 12.37647244 20.13336862 C 7.18545761 11.69293541 21.28079293 H 6.18299353 11.26452868 21.29304060 C 7.88671293 11.76055730 22.48999183 C 9.19986586 12.24401766 22.44192890 C 9.67939495 12.85318810 21.28409756 C 7.13212227 11.64986367 23.79104348 H 7.81766104 11.39318982 24.60933026 H 6.38654748 10.84545997 23.73152662 C 6.35758148 13.00559308 24.20363558 H 5.29680563 12.75375403 24.33797118 C 6.51213909 14.11832059 23.19718911 C 6.28458623 14.62586544 20.80979143 C 5.79204915 14.06865866 21.99820227 H 4.92681698 13.40747248 21.94742563 C 6.62020936 12.74854746 19.07166501 H 7.11253996 12.84984464 18.09481062 C 5.27059733 12.00453484 18.98205354 H 5.19132623 11.04417211 19.50681684 C 4.64300397 12.06493829 17.57720236 H 5.33445508 11.99746571 16.72460276 C 3.32472585 11.28792542 17.46261891 H 3.27632973 10.30268096 17.94784686 C 2.70113453 11.41384142 16.05633688 H 3.40218338 11.45506367 15.21367951 C 5.81139047 14.10547024 19.48511869 H 5.89380207 14.87838898 18.70872432 C 4.48853186 13.31358458 19.39369523 H 3.80436110 13.38233594 20.24874060 C 3.83962910 13.37098701 18.00066110 H 3.87509052 14.33437008 17.47168002 C 2.52040763 12.58358959 17.92509326 H 1.86431481 12.63809150 18.80641159 C 1.84166867 12.63586775 16.55042434 H 1.77867903 13.59486211 16.02621001 H 6.73837777 13.32589488 25.18226480 C 8.34737877 15.53751426 19.62428092 H 9.08280163 16.33098942 19.80938114 H 7.75129902 15.85732269 18.75916873 C 7.57426478 15.02776441 23.26827131 H 8.12738231 15.14659329 24.20147380 C 8.03076033 15.66290840 22.11503481 H 8.92832479 16.28198522 22.16945681 C 7.49345650 15.35731302 20.85783868 H 10.21653456 14.42632478 19.26482487 H 9.80814061 12.25875507 23.34786120 H 10.66488286 13.32261140 21.30003613 NAME = C33H34N4O6:GW5000.v0 # Number of atoms: 77 # Common name: Unknown # InChI=1S/C33H34N4O6/c1-3-28(38)34-20-29(39)36-33(25-17-11-6-12-18-25)26(23-13-7-4-8-14-23)19-27(24-15-9-5-10-16-24)37(32(33)42)22-30(40)35-21-31(41)43-2/h4-19,26H,3,20-22H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/t26-,33+/m1/s1 # SMILES : CCC(=O)NCC(=O)N[C@]1(c2ccccc2)C(=O)N(CC(=O)NCC(=O)OC)C(=C[C@@H]1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: YOMYUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.60604817 32.77790092 24.67324085 C 30.87253038 34.73510981 23.79956832 H 30.33238050 34.48962626 22.88534523 C 31.40587865 36.01399192 23.97752661 H 31.28999945 36.76802876 23.19914234 H 30.48412651 39.42719787 29.46150886 N 30.71374483 39.77040716 28.52994447 C 30.81892649 41.20958354 28.44739256 H 31.77195748 41.48935480 27.97544209 H 30.02092942 41.65453688 27.83031928 N 32.79291814 36.92712451 28.01016997 C 33.72967621 37.50750677 28.82208638 C 35.14156995 36.88261536 28.78309735 C 34.92298985 35.33325627 28.96687882 H 35.90620307 34.86337308 28.84908039 C 34.03709453 34.89874959 27.83079370 H 34.27098919 33.97876660 27.30029921 C 33.04852412 35.68580792 27.36188853 O 33.44834853 38.45782031 29.55346965 C 35.81621078 37.20590148 27.43295964 C 37.53108722 36.78182430 25.76963745 H 38.38581415 36.19408022 25.43474961 C 36.91252230 36.46261979 26.97739661 H 37.31235853 35.65224253 27.58258812 C 34.41733875 34.96087598 30.35760448 C 35.34524492 34.68386557 31.37273318 H 36.40924781 34.68778561 31.13508155 C 34.92421519 34.41119601 32.67448723 C 33.56303384 34.40178067 32.98573135 C 32.62952318 34.64606346 31.97794125 H 31.56306861 34.61899391 32.20270713 C 33.05374027 34.91643375 30.67635672 H 32.31056831 35.07574336 29.89612539 C 32.26142476 35.36956894 26.15341524 C 31.71521838 34.09002077 25.97211557 H 31.82230412 33.34686621 26.76269097 C 32.09452484 36.33515678 25.14510437 H 32.51048736 37.33401458 25.28123998 C 31.44841227 37.49018464 28.09198437 H 30.80818767 36.94670328 27.38804532 H 31.04982386 37.34956354 29.10862276 C 31.44985908 38.97637490 27.70567237 N 35.82947493 37.51286131 29.89569942 H 35.26875668 38.23747227 30.34670813 C 37.04082504 37.20645794 30.41649583 O 37.81971340 36.36308093 29.97060198 C 37.38645455 38.00528886 31.68481737 H 37.94982834 38.90538987 31.39740099 H 35.66399151 34.19375319 33.44568718 H 33.23182139 34.18775601 34.00185454 H 38.04548390 37.36557589 32.28599418 C 35.36742911 38.28573843 26.66180824 H 34.51875387 38.88869541 26.98366668 C 35.98496927 38.60069562 25.45119381 H 35.61141285 39.43954606 24.86410140 C 37.06688922 37.84758794 24.99757253 H 37.54995401 38.09216441 24.05154898 O 32.03731651 39.38901145 26.70924984 C 30.73012543 41.79021602 29.84601542 O 30.44968809 41.14527291 30.83789227 O 30.99069039 43.10969104 29.83436898 C 30.94294813 43.76263710 31.12414541 H 31.69963894 43.33538372 31.79283153 H 31.15768865 44.81475426 30.92177666 H 29.95057956 43.64822740 31.57626064 N 36.24184808 38.45559350 32.44751052 C 35.87983397 39.77925181 32.53980929 O 36.54926427 40.67980560 32.04069898 C 34.57573521 40.04244157 33.28050238 H 34.82188238 40.67706738 34.14492157 C 33.55811085 40.75232680 32.37889675 H 33.27918393 40.12441924 31.52344859 H 32.64152773 40.98764496 32.93420849 H 33.98486255 41.68632225 31.99136502 H 35.62627137 37.75562042 32.84773090 H 34.15199201 39.10691499 33.67573531 NAME = C27H43NO2:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C27H43NO2/c1-23(2)12-14-27-15-13-25(4)18(21(27)22(23)30-16-27)6-7-20-24(3)10-9-19(28-29)17(24)8-11-26(20,25)5/h17-18,20-22,29H,6-16H2,1-5H3/b28-19+/t17-,18-,20-,21+,22-,24+,25-,26-,27-/m1/s1 # SMILES : O/N=C/1\CC[C@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@@H](OC1)C(CC3)(C)C)C)C # Smarts: Unknown # Reference code: YOTLAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.71001294 31.12190830 30.64898502 C 28.90982992 26.37213875 29.04003540 H 29.79680181 26.10243033 28.44798036 H 28.04235171 26.14774059 28.40037881 C 28.34781067 23.37311163 28.96043357 H 28.66113803 22.32692362 28.83275294 H 28.51569246 23.88301835 28.00252714 O 31.75605292 23.59240738 33.84911007 H 31.67563186 23.44997075 34.80531215 N 30.42807525 23.32562974 33.41044686 C 30.67720647 23.84589314 29.80599326 H 30.83446277 22.85959459 29.34357300 H 31.06314676 24.58816682 29.09586236 C 31.38764611 23.89751639 31.16685464 H 32.27311330 23.24955154 31.22675163 H 31.74179964 24.90735055 31.42828290 C 30.32421210 23.47101563 32.14381286 C 29.00595526 23.23124030 31.43083752 H 28.98122834 22.15638043 31.16851142 C 27.76013170 23.56500157 32.24828048 H 26.87071889 23.17290642 31.73306569 H 27.81376420 23.04074007 33.21244905 C 27.63500971 25.06925418 32.49441768 H 28.48339545 25.37574029 33.12021354 H 26.72789746 25.26254718 33.08529262 C 27.60363359 25.91340679 31.19812356 C 28.85817971 25.54195676 30.32915798 H 29.71561429 25.87828417 30.93319761 C 29.15591575 24.01893833 30.09364641 H 27.26766863 23.37037388 29.14228325 C 26.27783938 25.60025900 30.46939138 H 26.19954067 24.53656159 30.22842470 H 26.15198725 26.14752411 29.52859205 H 25.41600142 25.83224225 31.10619901 H 28.93189612 28.43633183 28.40100338 H 27.82025480 30.23758642 28.27441960 H 29.86272595 31.68249346 28.74048249 C 27.37213738 32.88382086 28.07721596 H 27.53283265 33.96639478 28.18629366 H 26.30864144 32.71147476 27.86903852 H 27.95011957 32.54747669 27.20342511 O 25.96470980 30.51052732 29.09715047 C 28.93941378 27.86948891 29.34360310 H 29.88725834 28.13001846 29.84475430 C 27.75700881 28.29738151 30.21923882 H 26.83825908 28.06367517 29.65717704 C 27.68893658 27.47841398 31.54921574 C 26.42683388 27.94828498 32.31645326 H 25.53036845 27.70720587 31.73024117 H 26.33328958 27.39273394 33.26098771 C 26.41431672 29.44946137 32.62547184 H 25.45606577 29.71600059 33.10128906 H 27.18799077 29.69084221 33.37060319 C 26.62930452 30.32672052 31.38919726 C 27.75570837 29.81894117 30.45413941 H 28.73669734 30.11516045 30.84917091 C 27.40148241 30.64111630 29.20898121 C 27.80492104 32.13621043 29.34718419 C 27.05548745 32.72315332 30.57115294 H 27.51840587 33.67804265 30.86415876 H 26.03160753 32.97194825 30.25377460 C 26.98173349 31.77818906 31.78253764 H 26.23589010 32.16264515 32.49699720 H 27.94213993 31.75996746 32.32356562 C 28.91158313 27.78443073 32.44871716 H 29.84395397 27.32923771 32.09754418 H 28.74449277 27.43389491 33.47483658 H 29.09913538 28.86254454 32.51189677 C 25.42960896 30.31828627 30.41919432 C 29.33055850 32.27023748 29.50365401 H 29.63191800 33.32005196 29.37964440 H 29.69182313 31.94027318 30.48616637 NAME = C31H44O7:GW5000.v0 # Number of atoms: 82 # Common name: Unknown # InChI=1S/C31H44O7/c1-25(2)11-13-30(22(33)36-8)14-12-27(5)17(18(30)16-25)15-19(32)21-28(27,6)10-9-20-26(3,4)31(35)23(34)37-24(38-31)29(20,21)7/h15,18,20-21,24,35H,9-14,16H2,1-8H3/t18-,20-,21-,24-,27+,28+,29-,30-,31-/m0/s1 # SMILES : COC(=O)[C@@]12CCC(C[C@H]2C2=CC(=O)[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)[C@H]2OC(=O)[C@@](C1(C)C)(O2)O)(C)C # Smarts: Unknown # Reference code: YOWSOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.47612449 20.60320518 30.14341017 H 25.85848137 19.74439733 27.94945882 H 25.91083407 17.40169928 26.79549872 H 24.97170696 23.31135645 28.85269421 H 24.65524946 22.58198528 30.44240289 H 26.17908309 19.75691633 26.05142234 H 25.00496674 24.31359078 30.31575338 C 29.20354607 22.90481613 28.55385719 C 27.44622966 24.16702169 27.88276435 C 27.58671229 24.18193967 29.43149992 C 26.76270658 23.04609063 30.10609501 C 27.14626258 21.73658947 29.34086852 C 26.52182360 20.43848050 29.85002792 C 26.54934154 19.39319662 28.72960701 C 27.95204815 19.13476168 28.12480940 C 28.72725859 20.47895642 27.89251005 C 28.66797420 21.53134424 29.04262606 C 30.12181638 20.17932376 27.33950491 C 30.24014546 19.01179183 26.46650667 C 29.22781718 18.16905460 26.16411042 C 27.82018320 18.42577637 26.69903484 C 26.97462480 17.12606153 26.81882060 C 27.24049163 16.06785101 25.74738547 C 28.73688356 15.72950431 25.63919948 C 29.51893733 17.00602449 25.24073771 C 29.28807122 17.39236152 23.75859214 C 29.60752228 16.26452303 22.75421138 C 28.79587391 15.01510379 23.15847779 C 29.00469394 14.59182853 24.61326488 C 29.53194326 21.15524712 30.26765766 C 28.72141890 18.22325547 29.11407310 C 27.10478968 19.32796773 25.64791550 C 29.19736486 15.15729241 26.98835371 C 31.11649659 15.96064031 22.72375489 C 29.16989637 16.71864768 21.35356109 C 30.97009559 14.97596800 28.54070548 O 29.00009327 23.88988482 29.54397208 O 28.43901781 23.37976321 27.39385885 O 31.10757603 20.87945918 27.57980989 O 28.52460358 14.42706483 27.68985237 O 30.46961380 15.51052733 27.29910224 H 30.25619298 22.87540672 28.26461930 H 26.68997321 21.88048769 28.34360248 H 27.03301961 20.07235482 30.75183710 H 26.13890734 18.44207961 29.09833811 H 28.21876562 20.97875128 27.04969037 H 31.24342906 18.83402957 26.07305959 H 27.13714446 16.65154270 27.79322758 H 26.87493291 16.40020631 24.76583471 H 26.67981224 15.15781626 25.99859607 H 30.59111340 16.79573042 25.34678347 H 29.90680584 18.27559687 23.53896788 H 28.24689159 17.70790211 23.60110341 H 29.05954661 14.17299673 22.49943881 H 27.72765413 15.21594976 22.97799064 H 28.35117433 13.74274366 24.86013128 H 30.03718641 14.23358803 24.74712200 H 29.00670400 20.49067303 30.96042765 H 29.81255657 22.05143410 30.83025145 H 30.45697190 20.66193404 29.95249247 H 29.78622105 18.13443143 28.87499418 H 28.30299490 17.21002783 29.13347687 H 28.64491475 18.60992820 30.13487256 H 26.82081838 18.72754928 24.77566186 H 27.73449282 20.14516555 25.27942313 H 31.50600767 15.62236352 23.69256043 H 31.68587744 16.85579302 22.43587525 H 31.33742496 15.17368522 21.98864000 H 29.36302392 15.93519338 20.60640526 H 29.71405210 17.62101388 21.03948196 H 28.09488290 16.94868975 21.32848606 H 31.99247003 15.35341534 28.62794402 H 30.95977899 13.87942025 28.52279352 H 30.35760791 15.32554091 29.38096518 C 27.07500607 23.02193515 31.61189048 H 26.58640616 22.15983291 32.08482692 H 26.69000472 23.92940301 32.09252918 H 28.14815264 22.96382116 31.81599929 O 27.29845841 25.40468497 30.00638684 O 26.65060354 24.75953521 27.19676911 H 27.51376658 26.11047573 29.37484295 NAME = C32H36N4:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C32H36N4/c1-33-21-25-13-6-10-18-30(25)35(3)23-27-15-8-12-20-32(27)36(4)24-28-16-7-11-19-31(28)34(2)22-26-14-5-9-17-29(26)33/h5-20H,21-24H2,1-4H3 # SMILES : CN1Cc2ccccc2N(C)Cc2ccccc2N(Cc2c(N(Cc3c1cccc3)C)cccc2)C # Smarts: Unknown # Reference code: YUDNOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.51430264 25.89366434 15.51335893 H 14.92336067 24.65296278 14.30580815 H 15.85172423 25.90015302 9.78489598 C 17.06008661 22.94377301 15.26001202 C 17.91089043 21.85121503 15.41169530 C 19.14153937 22.00291658 16.04623132 H 16.10887087 22.80131220 14.75159947 H 17.60437328 20.87811276 15.02655696 H 19.81098444 21.15411391 16.17991363 C 21.26045450 27.10357528 12.33922590 N 20.16509066 26.30357098 12.87891406 C 20.59689450 25.05625861 13.51110373 C 21.58910455 25.25539847 14.63581381 C 21.28345005 25.92750595 15.83719750 C 22.27037452 26.03390944 16.82859652 C 23.54342588 25.49622463 16.65508499 C 23.84937828 24.82975832 15.46977391 C 22.87487658 24.71859923 14.48083834 C 20.03286564 27.89997218 16.47578127 N 19.97678488 26.49853408 16.05544067 C 19.12505098 25.69436738 16.96315410 C 18.66779438 24.38114003 16.37706036 C 17.41087587 24.22594096 15.72619198 C 19.49414548 23.26299993 16.52766316 C 15.11205045 24.98854105 15.34525769 N 16.50828746 25.30367849 15.60387017 C 16.96022290 26.47954192 14.85429049 C 16.56566725 27.81410001 15.46079976 C 16.61052762 29.02413279 14.70918570 C 16.19699142 30.21316593 15.34359757 C 15.75755415 30.22924797 16.66543721 C 15.72306398 29.04884358 17.40146829 C 16.12585538 27.86399310 16.78595583 C 16.69325493 30.24392180 12.58466068 N 16.99980696 29.04975024 13.35435577 C 18.25431389 28.40539769 12.94929588 C 18.09117494 27.23934985 11.99370613 C 19.03518912 26.18774525 12.01904819 C 18.79431838 25.03294469 11.25835123 C 17.66085533 24.92571462 10.45507003 C 16.74527907 25.97577191 10.40417508 C 16.96225480 27.11451212 11.17972959 H 21.96277556 27.36561080 13.14084941 H 21.82319810 26.57046073 11.54481251 H 20.86941377 28.03098459 11.90541721 H 19.69737611 24.55283618 13.88914069 H 21.07536948 24.36482142 12.78604831 H 22.03166415 26.54607128 17.76107281 H 24.29010795 25.59605387 17.44332930 H 24.83989507 24.40301501 15.31326768 H 23.10986640 24.20215769 13.54854923 H 19.02086229 28.32293774 16.45555242 H 20.43768742 28.05562109 17.49685423 H 20.65987243 28.46146162 15.77195101 H 19.64923903 25.49198596 17.91984420 H 18.25355071 26.31379215 17.20665654 H 20.44260708 23.39215933 17.05132352 H 18.05303807 26.41424765 14.76531313 H 16.56532127 26.42518059 13.82340972 H 16.23157004 31.15277200 14.79698738 H 15.44952475 31.17374199 17.11474366 H 16.08213954 26.92200993 17.33375719 H 15.63955593 30.52256244 12.71086951 H 17.32141502 31.11792610 12.85273453 H 16.86283701 30.03418672 11.52144342 H 18.80570542 28.04384165 13.82584394 H 18.90979682 29.17853582 12.50663861 H 19.50110141 24.20539041 11.29640421 H 17.49512728 24.02018858 9.87100737 H 16.20477989 27.89704361 11.20480587 H 15.37931141 29.04258134 18.43522318 NAME = C14H8F5NO:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H8F5NO/c15-9-8(10(16)12(18)13(19)11(9)17)14(21)20-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,20,21) # SMILES : O=C(c1c(F)c(F)c(c(c1F)F)F)NCc1ccccc1 # Smarts: Unknown # Reference code: CEDQIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.88549685 54.09494438 46.64846349 F 36.52033791 50.22617428 44.28879047 F 37.21280937 47.59905153 44.40525003 F 36.89849668 46.20757630 46.73290832 F 35.90781984 47.45054934 48.95568992 F 35.22057991 50.08013588 48.84791643 N 36.17852197 52.55936174 47.05768769 H 36.99508958 52.21493282 47.55129101 C 35.73298979 54.42689447 48.61569877 C 36.45434815 55.53829400 49.06354142 H 37.10814785 56.06980093 48.36957755 C 36.34401198 55.97366058 50.38593571 H 36.91239822 56.84156396 50.72018919 C 35.51313317 55.29446052 51.27660438 C 34.79237249 54.18012746 50.83857073 H 34.14032655 53.64573962 51.52943543 C 34.90068086 53.74931557 49.51779497 H 34.33564254 52.87865081 49.18267115 C 35.84145861 53.97311513 47.17683939 H 36.59072181 54.57904184 46.64630005 C 35.35711299 51.65267811 46.46278959 C 35.84623604 50.21729889 46.56188642 C 36.35431255 49.55853954 45.44153976 C 36.71469194 48.21219582 45.48706799 C 36.55987232 47.50021224 46.67884190 C 36.05511305 48.13670116 47.81408077 C 35.70909040 49.48580815 47.74138255 H 35.42755755 55.62976455 52.31000537 NAME = C16H18N4O2(2):GW5000.v0 # Number of atoms: 40 # Common name: Unknown # InChI=1S/C16H18N4O2/c1-3-19(4-2)14-11-9-13(10-12-14)17-18-15-7-5-6-8-16(15)20(21)22/h5-12H,3-4H2,1-2H3/b18-17+ # SMILES : CCN(c1ccc(cc1)[N][N]c1ccccc1N(=O)=O)CC # Smarts: Unknown # Reference code: ROKREO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.24612145 51.08342321 40.29036874 C 33.91516752 51.09928406 41.65629644 C 32.69134103 53.19236900 41.39883034 C 33.04581898 53.17275944 40.01762755 C 33.79649856 52.14887776 39.48141913 C 31.38374552 55.27695001 41.09499530 C 32.32792723 56.46606954 40.89639557 H 32.74411443 53.98819856 39.36446032 H 34.07277589 52.15787677 38.42822690 H 31.07896998 54.85620043 40.12752548 H 30.45530866 55.61440505 41.57837495 H 33.25620204 56.15958333 40.39809219 H 32.59820491 56.92095083 41.85887941 H 31.84656265 57.23842234 40.28130509 C 33.15372266 52.11591471 42.20243007 C 31.66194564 54.30396720 43.35734961 C 30.40335028 53.54546546 43.78872765 H 34.26772102 50.27721163 42.27929775 H 32.90506374 52.06894140 43.25949986 H 31.55640564 55.37077470 43.60248101 H 32.53865166 53.95465295 43.91937681 H 30.48860625 52.47377489 43.56917855 H 30.23608292 53.66331664 44.86798568 H 29.51525112 53.92533138 43.26596790 C 36.71548326 48.94370516 36.96456534 C 37.29906954 47.81736527 36.39088801 C 37.17625519 46.58399855 37.02373749 C 36.44505649 46.48646443 38.21388194 C 35.84104915 47.60892762 38.76570694 C 35.96683497 48.87190938 38.15794974 H 37.85316350 47.93095369 35.46135896 H 37.64373408 45.70199678 36.58840126 H 36.33598417 45.51970677 38.70590106 H 35.23858683 47.54546133 39.67036541 O 37.11818086 51.22550323 37.00663402 O 36.92656066 50.23857467 35.05972695 N 36.93209534 50.23729011 36.29616565 N 35.26966080 50.00252831 38.60285886 N 35.01555314 50.00909290 39.84887751 NAME = C16H23NO5S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C16H23NO5S/c1-11(2)14-10-22-15(9-16(18)21-4)17(14)23(19,20)13-7-5-12(3)6-8-13/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15+/m1/s1 # SMILES : COC(=O)C[C@@H]1OC[C@@H](N1S(=O)(=O)c1ccc(cc1)C)C(C)C # Smarts: Unknown # Reference code: YUTWUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.15702569 47.88629745 36.82590171 H 25.62970644 46.98726583 36.50404920 C 26.01291200 48.75710008 34.45642581 H 26.80601136 48.25562843 33.88094074 H 25.83359776 49.73136624 33.98503296 H 25.10406776 48.15131856 34.35217965 O 28.89669835 44.33167913 40.06772163 O 30.60215331 44.17435251 41.55749811 C 29.67179873 44.85513985 40.84231736 C 30.60642657 42.74645947 41.34793464 H 29.63620289 42.31334284 41.62063759 H 31.39717870 42.36013925 41.99650445 H 30.81915303 42.51332932 40.29750019 C 27.47101851 50.19573221 37.67477324 C 27.06823830 50.06281005 36.34857098 H 27.25359547 50.88049646 35.65048440 C 26.55236929 48.00112003 38.15635635 H 30.15147993 48.41850731 37.56546092 H 31.87030393 48.39193775 38.07996425 S 27.83876313 49.26690126 40.24375943 O 27.06640477 48.35881096 41.06696478 O 27.98680398 50.66779943 40.57504608 O 30.67548616 47.07594922 39.08971434 H 27.95081190 51.10903746 38.02269400 H 26.32582795 47.21484323 38.87447347 C 27.22108012 49.15573153 38.57565873 C 30.47085304 49.35753316 39.51470216 H 30.06225349 50.28325661 39.08564042 C 31.64138147 49.71988072 40.45702298 H 32.14710232 48.77555531 40.72363162 C 31.15831732 50.38843859 41.74628446 H 30.62655896 51.32656303 41.53353430 H 32.01168390 50.62065385 42.39777446 H 30.46841794 49.74189094 42.30065442 C 32.64420585 50.61724123 39.72059820 H 32.18095843 51.57770848 39.44778078 H 33.02976968 50.15778739 38.80004795 H 33.50792245 50.83888822 40.36110170 C 30.83385618 48.33604039 38.43022209 C 29.51745715 47.17463986 39.90806387 H 28.63012178 46.81316156 39.35908174 C 29.71433106 46.33344659 41.16181454 H 28.87925673 46.55141194 41.84383466 H 30.65045203 46.60626078 41.66182581 N 29.38395374 48.62455818 40.21076268 NAME = C14H15ClO6:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H15ClO6/c1-20-10(16)6-7-14(8-2-4-9(15)5-3-8)12(18)11(17)13(19)21-14/h2-5,11-12,17-18H,6-7H2,1H3/t11-,12+,14+/m1/s1 # SMILES : COC(=O)CC[C@]1(OC(=O)[C@@H]([C@@H]1O)O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: ADAQED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.65293645 29.88277168 25.07409871 C 24.31592675 30.64143404 27.04700284 H 23.23262610 30.64903997 26.94322988 C 24.90779187 31.06094489 28.23907743 H 26.33330753 32.07133045 24.70458749 Cl 23.90266267 31.59060644 29.55539590 O 29.76658749 27.20088382 24.04914589 O 30.11880857 27.09727583 26.28692223 C 27.13315512 28.25379897 24.61626639 H 26.05241867 28.06807952 24.65968325 H 27.45490163 28.04105200 23.58678473 C 27.87026011 27.29358626 25.55260282 H 27.75979318 27.57154049 26.60808006 H 27.44828734 26.28336973 25.43852401 C 29.34135740 27.19949981 25.18873733 C 31.54106209 27.07142093 26.02589073 H 32.01251274 26.96614255 27.00646179 H 31.84879589 28.00837919 25.54563037 H 31.80038662 26.22637618 25.37709626 O 28.78382106 29.92686575 25.32399109 O 26.99040271 32.01080315 23.99013377 O 28.91226299 31.61216715 22.16885645 O 30.67329933 30.75363043 24.41442433 C 27.38382235 29.74354701 24.95360610 C 27.20708317 30.63728451 23.69020215 H 26.41291968 30.24477445 23.03351558 C 28.60392872 30.57223794 23.05279603 H 28.72869570 29.62843787 22.49883188 C 29.51518777 30.46523775 24.28995481 C 26.52710598 30.20459388 26.12074805 C 26.29443136 31.06249840 28.38247822 H 26.74388275 31.39468184 29.31646592 C 27.09617174 30.64091012 27.32212721 H 28.17883838 30.64998735 27.42609059 H 28.64651395 32.44018418 22.60633384 NAME = C18H14N2O2(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H14N2O2/c1-3-7-15-13(5-1)17(21-19-15)11-9-10-12(11)18-14-6-2-4-8-16(14)20-22-18/h1-8,11-12H,9-10H2/t11-,12-/m0/s1 # SMILES : c1ccc2c(c1)c(on2)[C@H]1CC[C@@H]1c1onc2c1cccc2 # Smarts: Unknown # Reference code: YUXLUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.06788510 46.30536052 40.93546760 O 23.57403199 46.28551718 46.26370132 N 23.62081694 45.38425244 45.18770022 C 24.08534944 46.11165977 44.16947564 C 24.34579768 45.67884092 42.83920701 H 24.15001621 44.64915142 42.54525641 H 25.52560511 48.64345846 41.60073640 C 23.99014177 47.51362045 45.89049235 C 24.33868254 47.47635179 44.55004822 C 25.11461727 47.96003321 42.34268698 C 24.86366599 48.40639130 43.61701263 H 25.07807279 49.43389001 43.90925270 O 26.63760057 50.74951101 47.33143696 N 27.61441380 51.39282908 46.55415224 C 25.53249259 48.61433454 47.68168857 C 24.13672282 48.55692311 46.91854415 C 23.45976364 48.47098560 48.31012122 C 24.74628763 49.06918767 48.93766744 C 26.58987928 49.42848825 47.06053339 C 27.53008662 49.14095756 46.08435505 C 28.13702763 50.41655802 45.80887540 C 29.15972636 50.52592654 44.82557778 C 29.51976639 49.38067273 44.15852741 C 28.90891040 48.11383846 44.42537542 C 27.92623763 47.97854206 45.37519969 H 25.89242750 47.58321681 47.80286567 H 23.96174737 49.54176505 46.46358134 H 23.30458812 47.42840570 48.61244768 H 22.52142129 49.02180612 48.43444923 H 24.69893427 50.16284747 49.00176860 H 25.08428416 48.66976745 49.89972957 H 29.62536397 51.48771055 44.61784954 H 30.29700066 49.43042361 43.39569069 H 29.23370215 47.24472622 43.85473900 H 27.45168884 47.01638973 45.56547783 NAME = C13H13BrClN3O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H13BrClN3O2/c14-7-13(10-1-3-11(15)4-2-10)19-6-12(20-13)5-18-9-16-8-17-18/h1-4,8-9,12H,5-7H2/t12-,13-/m0/s1 # SMILES : BrC[C@@]1(OC[C@@H](O1)Cn1cncn1)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: ADAVUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.05016167 25.11811012 43.16689115 C 20.08114239 26.38565263 43.40657582 H 21.08692099 26.63434414 43.07072597 C 19.32962187 25.43917034 42.71226917 H 19.73174003 24.94848958 41.82785188 H 20.22916169 29.51102903 43.70707637 O 20.16195608 28.00006938 46.69692684 O 21.78072482 27.84675246 45.09858324 N 24.47621862 28.40178240 46.01632119 C 17.51664243 25.72973164 44.30245201 H 16.51892853 25.46289787 44.64598893 C 18.27761804 26.67643749 44.98486898 H 17.87489997 27.14990447 45.88012752 C 19.56466248 27.00816771 44.54707245 C 20.38409035 28.06614571 45.29907013 C 21.08176229 27.01165119 47.16823232 H 20.67036176 25.99671097 47.04127459 H 21.25930743 27.20185667 48.23330298 C 22.31779365 27.22541590 46.27997950 H 22.79063977 26.27474888 45.99329936 C 23.36441733 28.14882983 46.91135551 H 22.90089530 29.10961406 47.16886816 H 23.77002725 27.68570688 47.82040021 C 24.65471210 29.40699136 45.12560026 H 23.95582053 30.23103432 45.02364142 C 19.98153519 29.43983246 44.76959930 H 18.91006406 29.60307529 44.91427119 Br 20.88701369 30.93880135 45.65260345 N 25.48821626 27.50101567 45.90245545 N 25.76783334 29.21318080 44.42933653 C 26.23455112 28.03948996 44.94045199 H 27.15233185 27.56615324 44.60617446 NAME = C35H33NO4:GW5000.v0 # Number of atoms: 73 # Common name: Unknown # InChI=1S/C35H33NO4/c1-2-39-32(37)23-26-21-22-36(33(26)34(38)40-24-25-13-5-3-6-14-25)35(27-15-7-4-8-16-27)30-19-11-9-17-28(30)29-18-10-12-20-31(29)35/h3-20,26,33H,2,21-24H2,1H3/t26-,33-/m0/s1 # SMILES : CCOC(=O)C[C@@H]1CCN([C@@H]1C(=O)OCc1ccccc1)C1(c2ccccc2)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: ZAZSIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 59.50391135 61.03419704 45.55392513 H 58.54599808 60.49521654 45.58295274 H 59.72750591 61.28274810 44.50839965 H 60.51371429 59.12850032 45.98930272 H 59.58623651 59.31766334 49.76495533 C 58.28449733 61.27697364 48.48329246 C 56.61241264 62.10865989 49.96003721 H 56.66094292 61.23229640 50.62662028 H 55.85400286 61.89984369 49.19362624 O 57.61204782 60.29710160 48.23933279 C 59.89067557 59.98096261 51.79129132 H 58.99190539 59.48530389 52.15972738 H 60.10163238 62.36518365 48.54600259 C 59.45216629 62.27256238 46.45607319 H 60.35450836 62.87684561 46.27770116 C 56.30200543 63.36877174 50.71700950 C 55.00395043 63.89002267 50.70544202 H 54.22796267 63.38790867 50.12534245 C 54.69763346 65.05143654 51.41716395 H 53.68208249 65.44703571 51.39790054 C 58.23792394 63.18006255 46.27885905 H 58.19839878 63.53499339 45.23584159 H 57.29132919 62.65077946 46.45526457 C 58.30265372 64.41280969 47.16333496 C 56.98716872 66.03698867 48.31676095 H 57.81408508 65.99641728 49.03538565 H 56.04071863 65.91865282 48.85547120 C 57.01574635 67.31501496 47.49909369 H 57.97611583 67.43434211 46.98261536 H 56.87773367 68.17931281 48.16353667 H 56.20873883 67.32613410 46.75481001 O 57.90464333 62.26631351 49.33280297 O 59.33148836 64.93830533 47.54417859 O 57.05986211 64.85721892 47.46536384 C 55.69388192 65.71152381 52.13768958 H 55.45990030 66.62390934 52.68607465 C 56.99303869 65.19785013 52.15070063 H 57.77629963 65.70974117 52.70995424 C 57.29519596 64.03075489 51.45055952 H 58.31096956 63.63582103 51.45521332 C 60.61204692 60.20192597 46.20028625 H 61.59766332 60.52986828 45.82104999 C 61.71452480 60.38780448 48.44408560 C 62.40843276 59.03753953 48.19599341 C 61.89605576 57.75886958 48.37277350 H 60.87432590 57.61106182 48.72053454 C 62.71092828 56.65888649 48.08526907 H 62.32145949 55.64950790 48.21719425 C 64.02101035 56.84247607 47.62970282 H 64.64414832 55.97425954 47.41499826 C 64.53364700 58.12715303 47.44101787 H 65.55189280 58.26474527 47.07585968 C 63.71752457 59.22569461 47.72062176 C 63.96523929 60.66221735 47.57582640 C 65.08847694 61.34111034 47.09815920 H 65.97670762 60.79556279 46.77775050 C 62.81886786 61.36621760 47.99331190 C 61.36909431 60.51790483 49.93640238 C 62.17930922 61.23594301 50.82310468 H 63.07552129 61.73272333 50.45520255 C 60.22647641 59.87933987 50.44307623 N 60.47548962 60.46204791 47.64787487 C 61.84620325 61.33231520 52.17584459 H 62.48906902 61.90221631 52.84705596 C 60.69717719 60.71257782 52.66556627 H 60.43235357 60.79669468 53.71955696 C 65.05649734 62.73499591 47.03162695 H 65.92351221 63.28021341 46.65849691 C 63.91883146 63.43734787 47.44049704 H 63.90343676 64.52560633 47.38472887 C 62.79678236 62.75787327 47.92857196 H 61.93126536 63.33297458 48.25658745 NAME = C30H27N9O6P3:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C30H27N9O6P3/c1-13-31-14-2-25(1)40-46(41-26-3-15-32-16-4-26)37-47(42-27-5-17-33-18-6-27,43-28-7-19-34-20-8-28)39-48(38-46,44-29-9-21-35-22-10-29)45-30-11-23-36-24-12-30/h1-24,46-48H # SMILES : n1ccc(cc1)OP1(Oc2ccncc2)[N]P(Oc2ccncc2)(Oc2ccncc2)[N]P([N]1)(Oc1ccncc1)Oc1ccncc1 # Smarts: Unknown # Reference code: ZEHZUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 170, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.72721094 41.68638860 37.77223572 C 25.81892206 41.90296959 38.73231760 H 24.95581360 42.51057888 38.44942047 P 26.65482309 40.53348077 43.01218195 O 26.69560522 44.03771764 44.96516019 O 25.17489220 39.89919267 42.86470961 O 27.26721935 40.08009129 41.59468406 N 26.51560656 42.11480113 43.15564836 C 26.10223846 43.69813621 46.18215899 C 24.85783774 43.07914383 46.21739300 C 24.29056476 42.84782590 47.47331507 N 24.87244337 43.18441189 48.63212212 C 26.07371595 43.77583572 48.56233572 C 26.73689846 44.05440372 47.36733776 C 24.23505117 40.05983671 43.87903986 C 23.08532013 40.79570857 43.60795195 C 22.13809188 40.91621861 44.62556629 N 22.27439589 40.37336646 45.84365624 C 23.38824006 39.66324185 46.06868863 C 24.39977870 39.46613297 45.12816392 C 27.03116798 40.64507260 40.35236748 C 27.00901784 40.39779649 48.82281982 C 25.91173438 41.41219567 40.03527319 H 24.34349484 42.80116524 45.30023418 H 23.31198928 42.36815161 47.54151633 H 22.94125277 41.26154986 42.63491700 H 21.22358721 41.48801982 44.45250654 H 23.48388802 39.22439406 47.06469542 H 25.28663692 38.88122392 45.36019479 H 26.12094001 39.81464734 48.58734405 H 26.46556239 40.78001961 50.87151236 H 25.14115289 41.63515409 40.76840957 H 26.54139756 44.03199155 49.51507468 H 27.71476992 44.53082922 47.35179796 H 28.53453241 40.78001973 37.32688901 P 27.50005057 42.95216053 44.09920225 P 28.34527822 40.53348049 45.18622175 O 28.30449622 44.03771738 43.23324418 O 29.82520916 39.89919267 45.33369455 O 27.73288137 40.08009015 46.60371912 N 28.48449438 42.11480094 45.04275618 N 27.50005106 39.73415492 44.09920143 C 28.89786239 43.69813564 42.01624518 C 30.14226297 43.07914299 41.98101078 C 30.70953535 42.84782461 40.72508852 N 30.12765627 43.18441038 39.56628164 C 28.92638386 43.77583453 39.63606842 C 28.26320195 44.05440301 40.83106661 C 30.76505053 40.05983672 44.31936465 C 31.91478130 40.79570891 44.59045286 C 32.86200999 40.91621887 43.57283891 N 32.72570665 40.37336634 42.35474906 C 31.61186272 39.66324143 42.12971636 C 30.60032368 39.46613263 43.07024066 C 27.96893109 40.64507161 47.84603592 C 27.99107981 40.39779739 39.37558225 C 27.21019592 40.94111587 50.08963324 N 28.27288469 41.68638771 50.42616799 C 29.18117491 41.90296849 49.46608730 C 29.08836429 41.41219473 48.16313166 H 30.65660623 42.80116452 42.89816943 H 31.68811071 42.36815012 40.65688695 H 32.05884815 41.26155050 45.56348774 H 33.77651446 41.48802030 43.74589893 H 31.51621533 39.22439332 41.13370966 H 29.71346567 38.88122335 42.83820956 H 28.87915820 39.81464857 39.61105664 H 30.04428300 42.51057764 49.74898555 H 29.85894652 41.63515353 47.42999620 H 28.45870188 44.03199016 38.68332960 H 27.28533060 44.53082873 40.84660673 NAME = C28H46N2O5:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C28H46N2O5/c1-5-17(2)20-7-8-21-24-22(10-12-28(20,21)4)27(3)11-9-19-15-18(27)16-23(24)35-26(32)30-29-25(31)34-14-6-13-33-19/h17-24H,5-16H2,1-4H3,(H,29,31)(H,30,32)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,28-/m0/s1 # SMILES : CC[C@@H]([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2[C@H]2OC(=O)NNC(=O)OCCCO[C@H]3CC[C@]1(C)[C@@H](C2)C3)C # Smarts: Unknown # Reference code: ZEJRIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.30930631 32.17418059 26.53853512 H 14.54431892 30.66855848 23.23026077 H 13.50500430 31.04394979 24.61178877 H 14.26207846 32.35165341 23.69269410 O 18.49405977 28.97558815 24.82785335 O 18.98670952 26.86961561 24.06230193 N 20.22971499 27.83090683 25.71790611 N 20.24518154 28.67365593 26.80708009 C 19.17257740 27.81524340 24.80473549 C 16.30023509 32.36950296 27.33284570 C 15.32599665 32.36898131 26.15490216 C 15.61780999 31.30685691 25.06597428 C 15.68559168 29.91459951 25.76504994 C 16.61810569 29.90631588 26.99111317 C 16.05616401 28.79348463 24.77885422 C 17.31530696 29.06617499 23.95808101 C 17.31358307 30.45533898 23.31266154 C 16.97314012 31.57356729 24.33177760 C 17.07003651 32.97059342 23.69285501 C 18.37723106 33.21831575 22.92367652 C 18.64009368 32.13704703 21.86289860 C 17.58397864 32.20355427 20.74218269 C 18.63202699 30.77459910 22.60784368 C 19.19306102 29.78045798 21.58662615 C 20.25412504 30.60909943 20.82212772 C 20.08235724 32.09842727 21.26036022 C 20.47620379 33.09469975 20.14674272 C 21.94535423 32.86483462 19.72573593 H 20.60721693 26.89912701 25.87774384 H 20.89820595 29.44878984 26.79482991 H 17.32306557 32.61252819 27.00428067 H 15.27894181 33.36933233 25.70192604 H 14.66433730 29.69942209 26.12907190 H 17.66179194 30.03490222 26.68145102 H 16.17606599 27.83909017 25.31287487 H 15.23453697 28.63769455 24.06304854 H 17.43099654 28.28955015 23.19170312 H 16.51823123 30.40753026 22.54939155 H 17.76867372 31.52892301 25.09515791 H 16.21723796 33.13646365 23.01692896 H 19.22484779 33.22394389 23.63031148 H 19.39327891 30.87640885 23.40283692 H 19.62201848 28.88581226 22.05377862 H 18.40136392 29.42777958 20.90809546 H 21.26722866 30.24907154 21.04012706 H 20.12061577 30.51266445 19.73421193 H 20.76501414 32.28477887 22.11091009 H 19.85049498 32.87383370 19.26222260 H 22.60073832 33.14751983 20.56793272 H 22.10928129 31.78995511 19.56627588 H 16.56751536 32.03035952 21.11664511 H 17.58329706 33.19299750 20.26547091 H 17.76737904 31.46185926 19.95401870 O 18.95029446 27.31742246 28.13492716 O 19.95872740 29.22628034 28.94432163 O 17.35197163 31.04656823 29.01315867 C 19.64136839 28.30855007 27.99214332 C 19.49930750 28.93837695 30.28995334 C 18.52289657 29.98372052 30.81032347 C 17.20167766 30.08514502 30.05127290 C 16.32673529 31.00593955 28.01032108 H 19.04498837 27.93902122 30.28696568 H 20.40472387 28.91779385 30.91284180 H 18.31840571 29.71534221 31.85913208 H 18.99051863 30.97923990 30.82591715 H 16.38972152 30.40216764 30.73438909 H 16.92256219 29.09621866 29.64479945 H 15.34575836 30.83022147 28.49877512 H 16.01735725 33.13950184 28.06491728 H 16.56357406 28.91387537 27.46245893 C 20.25327089 34.56328845 20.53119251 C 22.38232140 33.60655690 18.46034940 H 16.98123986 33.73691554 24.47564036 H 18.33848202 34.22258448 22.48094622 H 20.63881033 35.23984467 19.75760617 H 21.73190737 33.35469812 17.60965985 H 22.36129281 34.69786268 18.58040504 H 20.76877411 34.80723809 21.47244061 H 23.40901835 33.33264379 18.18193506 H 19.19196765 34.80447108 20.66103722 NAME = C18H15ClN2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H15ClN2/c1-13(14-7-3-2-4-8-14)20-12-16-11-15-9-5-6-10-17(15)21-18(16)19/h2-13H,1H3/b20-12+/t13-/m0/s1 # SMILES : C[C@@H](c1ccccc1)/N=C/c1cc2ccccc2nc1Cl # Smarts: Unknown # Reference code: ZEVNAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.84626338 23.56649736 27.13055200 N 26.11878662 22.49041989 27.21027335 C 25.68711081 22.08799874 28.44071240 C 24.89706318 20.91885573 28.54139002 H 24.66153938 20.37953872 27.62501187 C 24.44866246 20.49260592 29.77469828 H 23.84008504 19.59130042 29.84756656 C 24.76875651 21.21160437 30.95111507 H 24.40365724 20.85645351 31.91439084 C 25.53712633 22.35357005 30.88207024 H 25.78787053 22.91264944 31.78450103 C 26.01393576 22.81923332 29.62972483 C 26.80471316 23.97511947 29.48112614 H 27.09035649 24.57364701 30.34753812 C 27.24517320 24.38570015 28.23344919 C 28.07645117 25.58884741 28.08328500 H 28.45116998 25.80453613 27.06888049 N 28.35100014 26.33974788 29.07906139 H 29.38916760 26.78604509 31.47657490 C 29.18885819 27.50631795 28.83643462 H 29.51991830 27.53890676 27.77858320 C 28.36988235 28.77515087 29.12749445 H 27.50406084 28.83578923 28.45491959 H 28.99298324 29.66727916 28.98505717 H 28.00603946 28.76608129 30.16288755 C 30.35405427 27.07142193 31.05851963 C 31.49902596 27.05315240 31.85418215 H 31.42480029 26.76008683 32.90179816 C 32.73834658 27.40475633 31.31415478 H 33.63265913 27.38820445 31.93699102 C 32.82513530 27.77041093 29.97056200 H 33.78862636 28.03984423 29.53744065 C 30.43242989 27.44087307 29.70957412 C 31.67822683 27.78381520 29.17454484 H 31.75142525 28.06218279 28.12151137 NAME = C15H22O2(3):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H22O2/c1-6-12(16)9-8-7-5-14(2,3)13(17)10(7)15(6,4)11(8)9/h6-11,13,17H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-,13+,15-/m0/s1 # SMILES : O=C1[C@@H]2[C@H]3[C@@H]2[C@]([C@H]1C)(C)[C@H]1[C@@H]3CC([C@@H]1O)(C)C # Smarts: Unknown # Reference code: ZIBTUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.84883601 24.49341320 18.42630654 C 7.34623527 27.10124206 18.58063994 C 7.90390185 26.02945644 19.52831060 C 8.02323080 26.73574814 20.91866862 C 9.38371786 27.50581833 20.93624607 C 9.97795707 27.88956498 22.30460674 C 9.87197985 29.93984744 21.09769253 C 9.14192978 28.87730855 20.23365103 C 7.62953282 29.05634419 20.25539518 C 6.95554951 27.86872636 20.86753302 C 6.71459481 28.17397676 19.40189972 C 6.92885680 24.84090026 19.46395347 C 7.82518381 25.79523369 22.10619682 H 8.88423736 25.69004585 19.16329857 H 10.14215982 26.90838683 20.40391388 H 9.16674871 28.17690263 22.99454366 H 9.13451030 30.49215944 21.70151793 H 10.40181827 30.68475633 20.48895854 H 9.53085140 28.88428194 19.20571090 H 7.23851559 30.06051905 20.42258775 H 6.16753522 27.93705097 21.61523175 H 5.80895254 28.64260157 19.02103913 H 5.92166478 25.12286307 19.80285235 H 7.90545056 26.33496249 23.05790127 H 6.83446733 25.32453925 22.07752748 H 8.58169109 24.99990313 22.12412400 H 10.17488196 30.19025310 23.85635816 O 7.34564475 27.03751625 17.36438291 C 10.82077911 29.17187645 22.03871669 C 12.14675391 28.84017578 21.33207030 C 11.10821083 29.92676771 23.33789646 H 11.31806822 26.47014941 22.37183670 H 12.70491154 29.76377548 21.12578419 H 12.78968013 28.20968495 21.96347165 H 12.00054229 28.32753861 20.37099989 H 11.66027732 30.85789378 23.14524312 H 11.71050803 29.31247661 24.02164360 O 10.65817314 26.83627410 22.98217693 NAME = C22H20ClNOS:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H20ClNOS/c1-22(2,13-25)24-19-18-12-9-14-5-3-4-6-17(14)21(18)26-20(19)15-7-10-16(23)11-8-15/h3-12,24-25H,13H2,1-2H3 # SMILES : OCC(Nc1c(sc2c1ccc1c2cccc1)c1ccc(cc1)Cl)(C)C # Smarts: Unknown # Reference code: ZIBVEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.60495122 12.60908051 23.67283063 C 11.63406511 13.15906047 22.87924631 C 12.81897464 13.56667780 23.45893987 C 13.02350425 13.44153621 24.85321209 H 9.67271225 12.29061283 23.20693563 H 11.49205455 13.26318330 21.80376057 H 13.60911329 13.99312871 22.83900857 C 14.38789126 13.72096944 26.90918538 C 13.34322127 13.13680107 27.68011160 C 12.18376521 12.73477133 27.06844795 C 11.98211681 12.88135293 25.66341895 C 14.21531938 13.84419621 25.51896425 H 13.47287603 12.98846088 28.75117578 H 11.38837548 12.28020021 27.66030919 H 9.98759641 12.04867901 25.65306751 S 15.63775839 14.47477243 24.75672509 N 16.09551840 14.23738601 28.69608727 C 16.46245849 14.62495909 26.28321947 C 15.67825665 14.19363971 27.34099654 C 17.80745253 15.20672120 26.33720814 C 20.35707516 16.36388021 26.53381759 C 20.12061241 15.11666292 27.11153574 C 18.85536466 14.54412750 27.00161160 H 17.11180899 14.20273714 28.72935874 H 15.12441238 13.17546692 30.20890562 H 20.92442019 14.59328913 27.62601961 H 18.69049685 13.54487298 27.40677430 Cl 21.93371201 17.08796633 26.66469941 O 14.54290070 13.62145062 30.86188611 C 18.08184057 16.45618403 25.75328745 C 19.34464324 17.03414568 25.84486104 C 15.65786898 15.38930584 29.57192081 C 14.39401667 14.93259756 30.33763448 C 15.35371584 16.66702714 28.78472904 C 16.80924655 15.62768715 30.55718049 H 17.28443389 16.99030081 25.23679677 H 19.54431372 18.00514404 25.39538542 H 14.20591573 15.61239519 31.18190791 H 13.51874055 14.99355400 29.66368553 H 14.57830983 16.49999465 28.02603051 H 14.99305397 17.44889114 29.46768587 H 16.25133864 17.04807802 28.27993061 H 17.00833164 14.72855487 31.15534938 H 17.72797549 15.91000031 30.02246162 H 16.55837920 16.44204649 31.24838319 NAME = C14H8Cl2N4O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H8Cl2N4O2/c15-11-5-13(19-7-17-11)21-9-1-2-10(4-3-9)22-14-6-12(16)18-8-20-14/h1-8H # SMILES : Clc1ncnc(c1)Oc1ccc(cc1)OC1=[N]=CN=C([CH]1)Cl # Smarts: Unknown # Reference code: ROMCEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.79353939 41.81580000 44.64220406 H 33.83195621 41.81580000 43.55663507 C 32.60599757 41.81580000 45.36095253 C 33.71879492 41.81579999 47.31784550 H 33.68779081 41.81579999 48.40947190 Cl 31.09650892 41.81580000 44.49941504 N 34.93437875 41.81580000 46.75893553 N 32.53872689 41.81579999 46.69155429 C 39.14213733 40.60056200 46.52076757 H 39.63265264 39.66797449 46.79501908 C 37.91893824 40.60128279 45.85263551 H 37.42448201 39.66839258 45.58761319 C 42.20318070 41.81580000 45.49609312 H 41.33470337 41.81580000 44.84450323 C 43.50163667 41.81580000 44.99515445 C 44.36568238 41.81580000 47.06909636 H 45.25023409 41.81580000 47.70958186 C 42.11369491 41.81580000 46.89444606 C 39.74236263 41.81580000 46.84323953 C 39.14213733 43.03103801 46.52076757 H 39.63265265 43.96362551 46.79501907 C 37.91893825 43.03031722 45.85263551 H 37.42448202 43.96320743 45.58761318 C 37.32216117 41.81580001 45.52842832 Cl 43.73133121 41.81580000 43.26973733 N 44.59470049 41.81580000 45.74759660 N 43.18594214 41.81580000 47.68873416 O 40.93544361 41.81580000 47.57163979 O 36.14088580 41.81580001 44.77102208 NAME = C9H12N2O2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12) # SMILES : CCOc1ccc(cc1)C(=O)NN # Smarts: Unknown # Reference code: CEGKEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.05419884 18.68022991 19.01068512 H 13.27024099 19.92492309 17.97962297 N 14.60863946 18.51469671 17.79605885 H 14.69672867 17.76080026 17.12202726 H 20.60885348 16.19289333 15.29893418 C 22.67644520 16.85038395 15.38659132 H 23.09095931 15.83439298 15.35072036 H 22.69115045 17.26505355 14.37084235 C 16.93241381 19.06141781 17.31726986 C 17.82282795 20.05311826 16.87165566 C 19.08965800 19.72219537 16.42214532 C 19.50994191 18.38103658 16.41748239 C 18.63961753 17.38095359 16.87623737 H 18.94750277 16.33843124 16.90621991 C 17.36379005 17.72973428 17.31934309 H 16.71625722 16.94247077 17.70695231 C 15.58638052 19.49074948 17.79176389 C 21.26503666 16.81195474 15.93440366 H 21.24734652 16.39293853 16.95503056 H 23.32598229 17.46565703 16.02172012 O 20.77254824 18.16020388 15.96138164 H 17.49244492 21.09089859 16.89024879 H 19.78198290 20.48554073 16.06921109 O 15.33669124 20.64049156 18.16183683 NAME = C19H21NO2S(2):GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C19H21NO2S/c1-21-20-19-18(12-15-8-4-2-5-9-15)16(13-22-19)14-23-17-10-6-3-7-11-17/h2-11,16,18H,12-14H2,1H3/b20-19-/t16-,18+/m1/s1 # SMILES : CO/N=C/1\OC[C@@H]([C@@H]1Cc1ccccc1)CSc1ccccc1 # Smarts: Unknown # Reference code: ZOVHEX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 34.58679988 51.98398578 61.49121372 C 35.83271650 50.53497605 65.82585448 C 35.74591032 49.50406615 64.72568341 C 35.83965646 50.40140500 63.46066627 N 35.38486747 50.34113571 67.01123421 O 35.60932381 51.45575421 67.84623353 C 35.05385346 51.16646823 69.12617170 C 34.56872623 48.52920825 64.85629312 C 34.41152810 47.57641666 63.69284310 C 33.15453194 47.39428530 63.09969635 C 32.98200178 46.52721447 62.01930708 C 34.07247420 45.82366513 61.50725570 C 35.33053444 45.99111714 62.08921350 C 35.49603118 46.85600305 63.17059844 C 34.48610508 50.94657822 62.98396332 C 35.11452966 50.85878364 60.22515965 C 34.88912588 49.47468879 60.25053818 C 35.31265367 48.67975770 59.18522576 C 35.75786687 51.42808602 59.11394410 H 36.31328882 49.85166695 62.63738613 H 35.25750276 52.05304098 69.73782989 H 35.53196628 50.28340611 69.57708907 H 33.96758867 50.99950691 69.06115659 H 33.63603626 49.09233096 64.99688969 H 34.70960712 47.96623094 65.79172980 H 32.29704690 47.94448348 63.49168567 H 31.99445051 46.40720525 61.57393120 H 33.94363556 45.14924807 60.66089664 H 36.18972025 45.44591070 61.69826182 H 34.03882707 51.61664594 63.73306631 H 33.76491760 50.13945559 62.81103514 H 34.38069725 49.00273237 61.08850244 H 35.13661118 47.60511873 59.23062598 H 35.94916145 52.50144022 59.09545972 C 36.15709786 50.62769525 58.04603463 H 36.26863759 48.62113544 57.24767388 H 36.65270388 51.08621996 57.19009103 O 36.42758089 51.67669592 65.38521307 C 36.76414391 51.50523952 63.97958595 H 36.68507275 48.92281711 64.76152576 H 37.82529486 51.22115259 63.90701700 H 36.61748031 52.47179493 63.48379045 H 36.48725717 46.96966151 63.61182390 NAME = C21H23NO6(2):GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H23NO6/c1-12-14-10-21(19(24)27-4,20(25)28-5)11-15(14)13(2)22(18(12)23)16-8-6-7-9-17(16)26-3/h6-9H,10-11H2,1-5H3 # SMILES : COC(=O)C1(Cc2c(C1)c(C)n(c(=O)c2C)c1ccccc1OC)C(=O)OC # Smarts: Unknown # Reference code: ADIBEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.38935556 28.03362750 33.12785479 O 15.51662365 28.96158154 30.46707830 O 16.82159701 30.17940104 29.06853582 N 20.83713201 32.20095593 33.62666643 C 19.75957588 32.58695170 34.48523497 C 18.44625723 32.09368733 34.10756296 C 18.32560790 31.33432806 32.97365809 C 17.06883560 30.73443089 32.39199514 C 17.58548798 29.70713593 31.34371367 C 18.99945838 30.21556407 30.94475803 C 19.43712117 31.01637107 32.14407756 C 20.69224052 31.45766947 32.46871244 C 17.67669502 28.31350558 31.98555611 C 18.26690463 26.06436285 31.56829300 C 16.63826392 29.65012093 30.14304702 C 14.52117346 28.87713430 29.42645543 C 17.31125270 32.47229797 35.00714117 C 21.90777684 31.19696499 31.63407577 C 22.13281458 32.68895843 34.01248692 H 16.46522029 31.51274447 31.89824894 H 16.43532407 30.23977413 33.13701788 H 19.66322874 29.38185515 30.68647174 H 18.89893345 30.83731300 30.04136616 H 18.64404421 25.48333028 30.72238708 H 17.28950515 25.68659719 31.89300981 H 18.96633096 26.01790873 32.41204536 H 14.93240763 28.37423513 28.54269224 H 14.17628653 29.87854674 29.14139269 H 13.70161072 28.29504240 29.85595179 H 16.37672530 31.98012022 34.71553109 H 21.64860847 30.56811704 30.77661227 H 22.69997429 30.69675246 32.20740820 H 22.33322897 32.13562424 31.25044536 H 17.54165162 32.21293208 36.04980402 O 19.99032772 33.28683425 35.47509410 O 21.71089862 34.59785376 32.71350602 C 22.06240322 35.91295169 32.29420914 H 17.15053654 33.56085649 34.99668488 H 22.98146062 35.91388906 31.68653072 H 22.19011455 36.58637192 33.15561539 H 21.22452594 36.26087676 31.68250097 C 24.19436404 32.41356450 35.24920461 C 22.93933073 31.94150840 34.86191161 H 22.56069558 30.98690500 35.22619737 H 24.81926449 31.82277288 35.91692253 C 22.56904743 33.94341045 33.54308827 C 23.82593557 34.41914424 33.93501784 C 24.62831832 33.65204054 34.78248802 H 24.18297228 35.38607736 33.58751178 H 25.60335686 34.03752144 35.08029266 NAME = C32H26O3:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C32H26O3/c1-34-29(33)28-30(21-27(30)22-13-5-2-6-14-22)32(24-17-9-4-10-18-24)26-20-12-11-19-25(26)31(28,35-32)23-15-7-3-8-16-23/h2-20,27-28H,21H2,1H3/t27-,28+,30+,31-,32+/m1/s1 # SMILES : COC(=O)[C@@H]1[C@@]2(O[C@]([C@@]31C[C@@H]3c1ccccc1)(c1c2cccc1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: AGAGAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.10267641 41.25307248 47.98473161 C 35.05879642 43.16173442 48.26511289 H 34.13590523 43.63436375 48.59785672 C 34.76568140 45.47142253 50.72647272 H 34.23892774 44.52731094 50.59774607 C 34.17156517 46.38068194 47.16357241 H 33.60716429 45.59404889 47.67016402 C 33.46428355 47.69234750 47.12994267 C 33.25722532 48.41173552 45.94748956 H 33.58997232 47.99252693 44.99772734 C 32.62509054 49.65672588 45.97016048 H 32.47149761 50.20131140 45.03822647 C 32.18840181 50.20119841 47.17772891 H 31.69567582 51.17321627 47.19533339 C 32.38719457 49.49104243 48.36469947 H 32.05267242 49.90895422 49.31453626 C 33.01933699 48.24960788 48.34088429 H 33.18963891 47.70651556 49.27209519 C 34.48376755 46.28660472 51.83250975 H 33.73655165 45.96530214 52.55809589 H 34.92341397 48.10914427 52.89409432 C 37.40627689 43.26570294 47.72271732 H 38.32430149 43.84260028 47.63648341 C 37.38253632 41.91542654 47.37594228 H 38.29611294 41.43486577 47.02557369 C 36.19878599 41.18220813 47.47003319 H 36.18180091 40.12715536 47.19732169 O 37.64653087 45.85031821 48.55688757 O 38.00565180 47.28912253 45.76322191 O 37.22324889 49.37151995 46.21882447 C 36.28371024 45.36768860 48.50327019 C 35.74315478 45.89020650 49.83450296 C 36.13360663 47.92163697 51.11488762 H 36.66518948 48.86014627 51.27080042 C 36.41998899 47.10116297 50.03575004 C 36.24595904 43.90322413 48.17944910 C 35.66577667 46.34384423 47.43682455 C 35.13297714 45.90330728 46.10557720 H 35.14850283 44.83785492 45.88105412 H 35.34466463 46.53966957 45.24758334 C 36.46065367 47.63919649 47.62064662 H 35.81907525 48.48812557 47.88390089 C 37.31513816 48.02839538 46.43078903 C 38.08371185 49.88064995 45.18219309 H 39.13635922 49.73629419 45.45728214 H 37.84983311 50.94606224 45.10507772 H 37.88990829 49.37101113 44.23041096 C 37.37694421 47.23164923 48.85380151 C 38.63498807 48.02325937 49.05839752 C 38.58158259 49.41895059 49.18180440 H 37.62717183 49.93886273 49.09878737 C 39.74852969 50.15412330 49.38589637 H 39.69342302 51.23888249 49.47795457 C 40.98193454 49.50495726 49.46473550 H 41.89447903 50.08005423 49.62128392 C 41.03954007 48.11663843 49.33712089 H 41.99927989 47.60269031 49.39159347 C 39.87321940 47.37811314 49.13621728 H 39.91267706 46.29605077 49.03138317 C 35.15397828 47.49616754 52.02296307 NAME = C14H11N3O5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H11N3O5/c18-12-6-5-10(17(21)22)7-9(12)8-15-16-14(20)11-3-1-2-4-13(11)19/h1-8,18-19H,(H,16,20)/b15-8+ # SMILES : Oc1ccc(cc1/C=N/NC(=O)c1ccccc1O)N(=O)=O # Smarts: Unknown # Reference code: ADEWOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.82202483 45.90525884 45.45143592 O 43.96545556 46.46344996 47.94238792 H 44.13761836 46.94630625 48.81184184 H 46.40171555 52.51344915 49.69843879 C 44.99125582 48.98618975 48.68885244 C 44.88433922 48.60185505 47.27304443 C 44.35437425 47.30944908 46.98208051 C 44.61915937 47.73366573 44.61123861 H 44.51624165 47.39736335 43.57952192 C 45.14389065 49.00800433 44.88028429 H 45.44921934 49.66261265 44.06607126 C 45.27013981 49.42551491 46.19456450 H 45.68244708 50.42015855 46.37161508 N 45.49789779 50.24298529 48.97225419 H 45.77960404 50.86993021 48.21935953 O 44.64853127 48.23695836 49.62144300 C 45.85080038 51.45329916 52.97325907 C 46.22924798 52.28089557 51.86867961 C 46.74293429 53.55858274 52.12444993 C 46.87942721 54.00649140 53.43002259 C 46.51140754 53.20280063 54.51685675 H 46.63343627 53.58969106 55.52587991 C 46.00182972 51.93769175 54.28515952 H 45.70651293 51.28977869 55.10865609 C 46.09253597 51.82792588 50.50370165 N 45.61871217 50.64860065 50.25104906 O 45.35428208 50.22572158 52.80675038 H 45.31142781 50.03518011 51.82128753 H 47.04027269 54.21388344 51.30711787 N 47.42012429 55.34885430 53.67218889 O 47.53069767 55.71903910 54.84515090 O 47.73279876 56.02944600 52.68864911 NAME = C21H26N2O2(2):GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H26N2O2/c1-14(2)17-9-8-15(3)12-20(17)25-21(24)23-11-10-16-6-4-5-7-18(16)19(23)13-22/h4-7,10-11,14-15,17,19-20H,8-9,12H2,1-3H3/t15-,17+,19-,20-/m0/s1 # SMILES : N#C[C@@H]1N(C=Cc2c1cccc2)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C # Smarts: Unknown # Reference code: AHILAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.95272827 39.44761909 43.16246086 C 24.47914915 35.99346443 40.81923059 H 23.63775803 35.31994571 40.64970044 C 24.27295913 37.20974844 41.46301809 C 22.88002337 37.65600917 41.87153166 H 22.24622656 36.79452056 42.12268237 C 22.21556799 38.37248546 40.75610938 N 22.92699520 38.50584580 43.06510600 N 21.70145695 38.92751312 39.87432112 O 20.97806822 37.56634873 43.83194529 C 21.03139706 39.29847281 46.06633716 H 19.24538406 39.05419432 44.87731783 C 18.61169757 38.77118355 47.59723185 H 17.97019830 38.96557375 48.47047038 H 18.10903253 37.98186322 47.01188277 C 19.98380459 38.26857880 48.05710718 H 19.86348407 37.35114071 48.64970010 H 20.43502734 39.01510580 48.73220797 C 20.92871819 37.99426019 46.87071674 H 20.43769307 37.25041073 46.22373550 C 22.30480882 37.39733816 47.26417866 H 22.86698403 37.27978081 46.32333239 C 23.14658022 38.29397681 48.18179185 H 23.32660485 39.28538371 47.74440936 H 22.67023560 38.43872256 49.16198721 C 22.15112988 35.99213290 47.86004989 H 21.67504711 36.01472134 48.85085289 H 23.13227483 35.51343552 47.98333226 H 21.54338893 35.34745921 47.20963568 O 22.02954162 39.25466181 44.98680010 H 23.76880084 40.26786374 43.84857276 H 21.47122247 40.07521687 46.71071899 C 19.67899691 39.79609399 45.56370769 H 19.82519377 40.72519127 44.99226256 C 18.71530571 40.03860925 46.73702387 H 19.14687342 40.83629747 47.37030473 C 17.34804078 40.51477403 46.24376460 H 17.43267012 41.43707725 45.65230222 H 16.67005328 40.71664779 47.08478928 H 16.87288632 39.75387120 45.60699063 C 25.09739917 39.30279330 42.46021142 C 25.34433943 38.09804764 41.69089368 C 26.62043750 37.73797299 41.22752660 H 27.45907040 38.41359962 41.40024677 C 26.82148981 36.52812658 40.56775660 H 27.81717776 36.26577088 40.21066386 C 25.75493332 35.64816098 40.36811561 H 25.91250538 34.70041898 39.85490803 H 24.12919546 37.83736318 48.36313748 H 25.87326849 40.06047826 42.54675632 NAME = C25H25NO:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C25H25NO/c1-18(21-5-3-2-4-6-21)26-17-24-15-19-7-8-20-10-12-23(25(27)16-20)14-13-22(24)11-9-19/h2-6,9-12,15-18,27H,7-8,13-14H2,1H3/b26-17+/t18-/m1/s1 # SMILES : C[C@H](c1ccccc1)/N=C/c1cc2ccc1CCc1ccc(CC2)cc1O # Smarts: Unknown # Reference code: AHOREU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.91529436 51.42229397 48.96093827 C 41.38395075 50.13619350 49.10318547 H 42.04831001 49.27188826 49.04375757 C 40.01835321 49.94797633 49.32323854 H 39.62116298 48.93872022 49.43367105 C 39.16642885 51.04965522 49.40994200 H 38.10057591 50.90614054 49.58696769 C 39.68993155 52.33758238 49.27613364 H 39.03138576 53.20354556 49.34916900 N 43.91653705 52.74269055 49.42364584 C 44.33352320 57.00879369 52.31832071 H 43.24479051 56.87344271 52.36890780 C 44.56898486 54.59626198 51.55965614 H 43.53846065 54.57643012 51.20158428 C 44.88280243 52.53187628 50.23719199 C 43.39723046 51.60376344 48.67300148 C 43.64463024 51.83005714 47.17224951 H 44.72048102 51.90240450 46.96255049 H 43.15774620 52.75697354 46.83979123 H 43.22866686 50.99922795 46.58834025 C 41.05397905 52.52306376 49.05285374 H 41.46531975 53.52783676 48.96089152 H 44.62981227 57.57335532 53.21229854 O 46.10480453 54.33823368 48.06950459 C 47.85793246 53.06051499 50.49648732 H 47.41699281 52.27611164 49.87016639 H 48.67007742 52.59681137 51.07391828 C 48.52098479 54.15292462 49.52940232 H 49.51441114 54.40359917 49.92428036 H 48.67095924 53.67596659 48.55218892 C 47.71955687 55.42843873 49.42120100 C 46.43123626 55.40923887 48.85844341 C 45.47428334 56.35088975 49.24165791 H 44.43958502 56.19699056 48.92624160 C 45.77544564 57.33751167 50.18669717 C 47.12489511 57.53204880 50.51193692 H 47.41087544 58.33454743 51.19303967 C 48.07404618 56.58086704 50.13360539 H 49.08643404 56.65513945 50.53566816 C 44.66238869 57.90884074 51.02941352 H 43.74637584 57.99034357 50.42933587 H 44.91066816 58.92022097 51.37776991 C 45.04160008 55.67668101 52.30757978 C 47.19686217 54.56004112 52.40402888 C 46.81041383 53.65243784 51.41144549 C 45.42862563 53.57923896 51.11215625 H 45.33094487 51.52380016 50.32666050 H 45.14791360 54.16326976 48.16353343 C 46.33159933 55.55603614 52.84595344 H 46.70901855 56.33217929 53.51350946 H 48.24261072 54.59326707 52.71473576 NAME = C24H40Br2:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C24H40Br2/c1-21(2,3)17(13-15-19(25)23(7,8)9)18(22(4,5)6)14-16-20(26)24(10,11)12/h13-16H,1-12H3/b17-13+,18-14+,19-15-,20-16- # SMILES : Br/C(=C\C=C(\C(C)(C)C)/C(=C\C=C(\C(C)(C)C)/Br)/C(C)(C)C)/C(C)(C)C # Smarts: Unknown # Reference code: AJOZOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 55.11324361 48.09249544 58.12565919 Br 55.75998508 42.48418971 63.07105389 H 53.76020352 47.34737172 63.86879093 C 53.65101182 47.24720890 61.18582130 C 53.11615592 46.01490340 61.85282688 C 53.98287601 45.03638947 62.22010299 H 53.60259874 44.13980507 62.70865665 C 55.40992022 45.10065151 62.03191501 H 55.79220497 46.03635878 61.62283660 C 56.34145882 44.17165701 62.32331549 C 53.93983218 47.81901572 66.23742340 H 52.90949548 47.61822589 65.91356247 H 53.95417340 47.79289892 67.33501428 H 54.58351033 47.00598577 65.87587322 C 53.76010157 47.32401775 59.64256142 C 53.87719578 45.92450034 59.00717555 H 53.02189687 45.28290723 59.24461020 H 54.78316088 45.40139160 59.33996302 C 55.00903649 48.12692925 59.21924457 H 55.92380468 47.70720199 59.65951367 C 52.51561815 48.03595898 59.06206647 H 51.59216346 47.47727743 59.25776263 C 51.60367592 45.87713754 62.15741826 C 51.37614985 45.11131551 63.47849473 H 51.70068090 44.06462490 63.42355258 H 50.30347148 45.10460863 63.71777205 H 51.90622431 45.58749762 64.31463463 C 50.90788885 45.08823052 61.02326105 H 50.95778760 45.61581899 60.06290187 H 49.84486397 44.94175676 61.26447337 H 51.36878380 44.10016256 60.89172477 C 50.92189847 47.25225922 62.30032761 H 51.33755145 47.82701942 63.13822292 H 49.84945413 47.10853036 62.49186039 H 51.02298849 47.86633324 61.39904471 C 57.84432068 44.30445062 62.12783164 C 58.35584601 43.20466428 61.17109092 H 58.17395294 42.20251004 61.57736152 H 57.85652213 43.27259149 60.19516557 C 58.18391867 45.67687630 61.51217956 H 57.72289315 45.80616420 60.52347461 H 57.86594377 46.50751788 62.15636586 H 58.22589306 44.97374293 64.17834992 H 58.38101120 43.21683771 63.96027937 H 52.61491470 48.13791190 57.97146210 Br 55.00878855 50.95561105 63.49568252 C 54.42865804 49.26689235 64.24173607 C 54.06985064 48.28036915 63.39684617 C 54.07442435 48.28208698 61.95606776 H 54.46709129 49.17917506 61.47831908 C 54.43146307 49.20095734 65.76159504 C 53.48775177 50.27744184 66.34233618 H 53.81131415 51.28752317 66.06391621 H 53.47562540 50.21193375 67.43909205 H 52.46163655 50.13545078 65.97724443 C 55.86411346 49.41854779 66.29753855 H 56.54789086 48.65430767 65.90425585 H 55.86752623 49.35293662 67.39437030 H 56.25344239 50.40349803 66.01302908 H 54.95026852 49.18479745 59.50436139 H 52.40143673 49.04031888 59.49127230 H 59.43723839 43.31924941 61.01375751 H 59.27181495 45.75186949 61.38389272 C 58.56637757 44.18951434 63.48888863 H 59.65046744 44.30067279 63.34828077 NAME = C10H10N2O2S(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H10N2O2S/c1-13-8-5-3-7(4-6-8)9-11-10(14-2)12-15-9/h3-6H,1-2H3 # SMILES : COc1ccc(cc1)[C]1SN=[C](=N1)OC # Smarts: Unknown # Reference code: CEHHII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.03583579 20.37006472 23.90446735 H 21.46825637 19.39681256 23.40932418 H 21.60306294 21.18049652 23.62010156 O 21.51186696 19.99060556 25.34189988 N 21.54284304 20.69631785 27.53012628 C 21.18500698 20.93425095 26.23709546 C 22.23277402 20.84318044 31.76220813 C 22.02305946 20.77059324 30.39654756 H 22.36693878 19.90781265 29.82850752 H 22.74364072 20.04356747 32.29703742 S 20.34761036 22.92011174 27.29812198 O 22.04161804 21.93373341 33.82622943 N 20.54708066 22.04672662 25.90008473 C 21.15082918 21.71259461 28.27442257 C 21.36093816 21.80998574 29.71227797 C 20.92094740 22.91767700 30.44952720 C 21.12548671 23.00313575 31.82359934 C 21.78631076 21.95961910 32.48951647 C 21.61052046 23.04127897 34.61460947 H 20.40543781 23.73765947 29.94641091 H 20.76988296 23.87837348 32.36208389 H 22.09320634 23.97718352 34.29256278 H 21.91543132 22.81083833 35.63974239 H 20.51640550 23.16031975 34.57787507 NAME = C21H22FNO4:GW5000.v0 # Number of atoms: 49 # Common name: Unknown # InChI=1S/C21H22FNO4/c1-25-17-9-4-15(5-10-17)12-23-18-13-26-19(20(18)27-21(23)24)11-6-14-2-7-16(22)8-3-14/h2-5,7-10,18-20H,6,11-13H2,1H3/t18-,19-,20-/m0/s1 # SMILES : COc1ccc(cc1)CN1C(=O)O[C@H]2[C@@H]1CO[C@H]2CCc1ccc(cc1)F # Smarts: Unknown # Reference code: ASUYIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.24985930 40.68472533 41.10972838 C 42.71573678 41.49537984 42.15092108 H 42.34943943 41.37270778 43.16775757 C 43.66829343 42.48275236 41.87734920 H 44.02582075 43.11159315 42.69529505 C 42.74576657 40.87299064 39.80864282 H 42.37626049 40.22864988 39.01176507 C 40.79928028 39.45011161 42.55211422 H 41.59173095 39.15827002 43.25957593 H 40.09266562 38.62217438 42.43937781 H 40.26673980 40.33152259 42.94386388 C 44.81533694 51.99142911 34.63666660 H 44.67221305 53.06945854 34.58257179 C 44.07251963 51.19570145 35.51026328 H 43.33025289 51.66731752 36.15652944 C 43.48276255 48.95911407 36.54715865 H 43.25184599 47.99101476 36.07883347 H 42.51929100 49.44213567 36.77315349 C 43.51398652 47.85902791 38.85064857 H 42.51632712 48.29959250 39.06499103 C 43.27500863 46.38606402 38.43821037 H 42.29084847 46.24206300 37.97630243 C 43.47837235 45.58818881 39.75717109 H 42.62933888 44.94158667 40.02821309 H 42.76136630 46.96926452 41.28028380 C 44.17265564 42.67713308 40.59237114 C 45.18219537 43.76377531 40.30095823 H 45.53733287 44.20835133 41.24389343 H 46.06013461 43.36614723 39.77327125 C 43.69238959 41.85485073 39.55896445 H 44.07316315 41.98785774 38.54494985 F 46.48150594 52.14070304 32.96138083 C 45.75425457 51.37652478 33.81867649 C 45.97000751 50.00402477 33.84610290 H 46.71295117 49.55866173 33.18640961 O 44.26302846 45.89026477 37.51798004 N 44.65157767 44.80565711 39.43529448 O 44.26136941 47.79087791 40.07446895 C 44.25759744 49.80890991 35.57004682 C 45.21572608 49.22906863 34.72664348 H 45.37625522 48.15020612 34.75905197 O 45.97687873 44.39151077 37.56795914 C 44.26239137 48.72487074 37.85279553 H 45.22850021 48.25228166 37.62952310 H 44.48007459 49.68971207 38.33316934 C 45.06944418 44.95645088 38.13756431 C 43.72065604 46.69345868 40.79941214 H 44.43766622 46.41069923 41.57960916 NAME = C25H28O9:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C25H28O9/c1-11-24-23(15(27)30-11)17(4)8-13-22(31-13)12(7-14(26)32-16(22,2)3)20(17)9-18(5,21(23)10-29-21)25(24,28)34-19(20,6)33-24/h7,11,13,28H,8-10H2,1-6H3/t11-,13+,17-,18+,19-,20+,21-,22-,23-,24-,25+/m0/s1 # SMILES : O=C1C=C2[C@@]34C[C@]5(C)[C@@]6([C@]7([C@@]4(C)C[C@@H]4[C@@]2(C(O1)(C)C)O4)[C@@]1(O[C@@]3(C)O[C@]51O)[C@@H](OC7=O)C)OC6 # Smarts: Unknown # Reference code: ATEMAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 48.25540359 32.11806027 24.84314861 C 45.71444650 28.39526358 25.78946196 C 45.00125707 29.75855375 25.50707568 C 46.11432033 30.83612699 25.59492076 H 45.66669811 31.83699722 25.60399115 H 46.71531977 30.75844799 24.68229426 H 49.54173970 29.56614021 25.73984262 H 42.15545944 29.26744723 25.81884850 C 44.29166980 29.84407596 24.16321171 H 43.55876070 29.03920890 24.02621382 H 45.01696944 29.79455011 23.33844505 H 43.76113354 30.80144570 24.07542852 O 45.18941605 27.28344915 25.14389667 O 47.09432452 28.53318181 25.46877325 H 45.29205389 27.41997469 24.18731552 C 48.10434947 31.67429432 26.93072976 C 48.67878626 32.03958728 28.26183734 C 48.09276853 31.44189291 29.48584923 H 48.21669414 32.00568777 30.41591613 C 46.89952124 30.51777461 29.42434499 H 46.23306652 30.74863768 30.26556762 H 47.25392022 29.49066827 29.56220696 C 46.09214158 30.69209836 28.11327336 C 45.04295227 29.55049972 27.90875425 C 45.73183027 28.26412684 27.38123862 C 47.01593809 30.62221345 26.83448230 C 47.65091321 29.11610166 26.65069072 C 49.14695991 28.97937654 26.57602090 H 49.61259465 29.32449447 27.50221563 C 50.34703544 33.53252474 29.48120329 H 51.08539954 32.72538742 29.45293925 H 49.83117461 33.50506060 30.44875075 C 45.39125209 32.06320630 28.24305691 H 44.87020674 32.38929562 27.34095203 H 46.11979454 32.83767011 28.50684931 H 44.64702276 32.00991668 29.04620398 C 44.33103930 29.10912119 29.17539480 C 44.09799643 29.87112319 26.73586991 C 42.66218859 29.54042883 26.74705683 H 42.20167217 29.16721116 27.66572509 C 45.07565288 27.11083283 28.17359111 H 45.89649556 26.52490452 28.60914052 C 44.07664193 26.18566628 27.50286737 H 43.63037910 25.54533122 28.27347734 H 44.57386366 25.55589456 26.75900207 H 43.27457842 26.73867682 27.00108890 O 49.33694997 30.94832511 28.96335611 O 47.12659922 28.27152326 27.67270881 O 43.76764241 29.79534244 29.99541053 O 44.40007399 27.75485553 29.29955945 O 43.12184183 30.90505466 26.81835873 C 49.77809664 33.20084256 25.91062133 O 50.39311430 33.54036776 24.91739227 C 49.36598650 33.40924735 28.31985611 C 48.33365973 34.54405933 28.34685522 H 48.85494792 35.50730590 28.29096742 H 47.75526262 34.51656496 29.27946217 H 47.63337531 34.48199281 27.50508066 H 50.86607692 34.49455464 29.39976036 O 50.21540355 33.60078970 27.13554309 H 49.37955487 27.92150160 26.41043347 NAME = C20H24NO6P:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C20H24NO6P/c1-3-26-28(25,27-4-2)20(19(22)17-13-9-6-10-14-17)18(15-21(23)24)16-11-7-5-8-12-16/h5-14,18,20H,3-4,15H2,1-2H3/t18-,20+/m0/s1 # SMILES : CCOP(=O)([C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)CN(=O)=O)OCC # Smarts: Unknown # Reference code: AXIBIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 55.13912297 53.97453074 41.56428225 H 54.73893262 54.98950374 41.42732603 H 56.03644730 54.03166750 42.19671822 C 54.10499504 53.03745149 42.14964008 H 54.52156543 52.03223570 42.29261555 H 53.22617325 52.96165879 41.49654190 H 53.77412168 53.41313223 43.12729561 C 55.79593562 54.26665310 36.08475301 H 55.14758611 53.91878314 36.88647758 C 55.25022664 55.06401649 35.08064192 H 54.18957818 55.31239569 35.10401292 H 55.08402435 50.28335648 37.59053791 H 54.69880772 48.78610622 35.67168671 H 55.63089728 56.16921575 33.26648313 H 56.86603467 57.78113513 38.45088910 H 57.29993727 56.83813823 37.00185192 C 56.06013653 55.54617479 34.05116802 P 57.01251036 53.72697241 39.71007854 O 58.11895693 53.55176727 40.67840077 O 56.87534851 55.20211160 39.08577202 O 59.04132031 52.93705041 37.10306954 O 58.61359301 48.99728013 40.13349359 O 56.57800825 48.38912019 40.64855097 N 57.41017626 49.20614411 40.25765469 C 58.06273061 56.02533456 38.85873519 H 58.84693601 55.41707902 38.38703602 H 58.43516880 56.35769434 39.83690516 C 56.99789435 52.55081694 38.28383157 H 55.94252440 52.49982798 37.98833759 C 57.83361235 53.13100737 37.13155522 C 57.16213882 53.94522358 36.07283146 C 57.96742035 54.43610288 35.03109808 H 59.02601908 54.18010550 35.03714509 C 57.51063233 51.12609046 38.63030900 H 58.59492405 51.20375009 38.77652493 C 56.90377738 50.59956396 39.93491749 H 57.22419608 51.21898881 40.78387617 H 55.81326527 50.52039027 39.92262089 C 57.24659414 50.19311008 37.45743067 C 55.94249137 49.87431759 37.05380835 C 55.71929415 49.02696441 35.96939794 C 56.79979726 48.48552948 35.27067769 H 56.62630683 47.82245409 34.42332944 C 58.10144783 48.79428344 35.66630546 H 58.95115384 48.37283958 35.12937743 C 58.32174448 49.64106311 36.75286419 H 59.33766299 49.88354607 37.06342251 C 57.65860543 57.18692685 37.97817481 H 58.52567971 57.84071937 37.81298918 C 57.42176622 55.22852785 34.02778434 H 58.05579567 55.60218695 33.22400249 NAME = C26H26O4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C26H26O4/c1-29-13-11-19-15-17-7-3-5-9-21(17)23(25(19)27)24-22-10-6-4-8-18(22)16-20(26(24)28)12-14-30-2/h3-10,15-16,27-28H,11-14H2,1-2H3 # SMILES : COCCc1cc2ccccc2c(c1O)c1c(O)c(CCOC)cc2c1cccc2 # Smarts: Unknown # Reference code: BAGNIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.99161747 47.32412610 44.45817344 C 44.24282321 48.41033916 42.73364893 H 42.50216163 46.54645296 43.84457729 H 42.36876424 48.23541148 44.42795310 H 43.67268598 47.91363128 41.93057667 H 43.78869937 49.39387132 42.94356477 H 45.27812830 48.55160767 42.40363326 C 44.67735270 48.63157978 46.97139303 C 44.92017977 49.60493517 47.93607635 C 43.90415856 49.94035918 48.87586954 C 41.63202408 49.59401696 49.75922078 C 42.64337464 49.25932716 48.82333435 C 42.44911462 48.26970270 47.83196535 C 43.42648846 47.93958457 46.91528640 C 43.16522109 46.84860108 45.89980070 H 45.29031233 47.98346354 45.26706562 H 40.67864106 49.06455702 49.71032872 H 41.49316773 47.74091969 47.80510742 H 43.96969084 46.09432872 45.91524874 H 42.24414307 46.32360812 46.18897349 O 45.46888696 51.57398670 46.10072051 C 44.08416424 50.94578905 49.86365142 C 43.07930928 51.25089587 50.75681407 C 41.84144665 50.56891074 50.71078228 H 45.03472707 51.47610262 49.90496980 H 43.24002338 52.02588470 51.50669337 H 41.05652009 50.81753739 51.42497110 O 45.68311304 48.33801330 46.10072051 C 47.06783576 48.96621095 49.86365142 C 48.07269072 48.66110413 50.75681407 C 49.31055335 49.34308926 50.71078228 H 46.11727293 48.43589738 49.90496980 H 47.91197662 47.88611530 51.50669337 H 50.09547991 49.09446261 51.42497110 O 46.86549798 52.30689971 43.90449069 C 48.16038253 52.58787389 44.45817344 C 46.90917679 51.50166084 42.73364893 H 48.64983837 53.36554704 43.84457729 H 48.78323576 51.67658852 44.42795310 H 47.47931401 51.99836872 41.93057667 H 47.36330063 50.51812868 42.94356477 H 45.87387169 51.36039233 42.40363326 C 46.47464730 51.28042022 46.97139303 C 46.23182023 50.30706483 47.93607635 C 47.24784144 49.97164082 48.87586954 C 49.51997591 50.31798304 49.75922078 C 48.50862535 50.65267284 48.82333436 C 48.70288538 51.64229730 47.83196535 C 47.72551154 51.97241543 46.91528640 C 47.98677891 53.06339892 45.89980070 H 45.86168767 51.92853646 45.26706562 H 50.47335894 50.84744298 49.71032872 H 49.65883227 52.17108031 47.80510742 H 47.18230916 53.81767129 45.91524874 H 48.90785693 53.58839188 46.18897349 NAME = C37H28O2:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C37H28O2/c38-37(25-12-2-1-3-13-25)39-24-36-32-20-10-8-18-30(32)35(31-19-9-11-21-33(31)36)23-34-28-16-6-4-14-26(28)22-27-15-5-7-17-29(27)34/h1-22,35-36H,23-24H2/t35-,36+ # SMILES : O=C(c1ccccc1)OC[C@@H]1c2ccccc2[C@@H](c2c1cccc2)Cc1c2ccccc2cc2c1cccc2 # Smarts: Unknown # Reference code: BALCEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.20313351 31.01580940 21.57270014 C 42.52156767 30.71272175 21.92244107 C 43.28237518 31.63553367 22.63480501 H 39.62103557 32.48274449 21.66112267 H 40.60707404 30.29283501 21.01568763 H 42.95594316 29.75458501 21.63809593 C 46.20223849 31.42863391 30.59118597 C 46.49535922 32.67829191 31.14311155 C 46.98522777 32.79715273 32.47770747 C 47.26188915 34.02206606 33.02835236 C 45.52611106 32.48690011 28.47812037 C 45.03886214 32.29719107 27.14941533 C 44.75035686 31.04966311 26.65771881 C 44.93315685 29.89281563 27.46069367 C 45.41600168 30.02022033 28.73725895 C 45.72686605 31.30129236 29.28439046 C 41.50938875 32.81268204 28.53918851 H 46.34384224 30.53158207 31.19763036 H 47.13656609 31.88292236 33.05386053 H 47.63537032 34.09704047 34.04943095 H 44.37936940 30.95320648 25.63777414 H 44.69574328 28.90824915 27.05741733 H 45.57144605 29.14079119 29.36423797 H 40.09620181 32.37980191 26.96122667 H 41.21928434 31.96058592 29.15334654 C 42.72907055 32.86943036 23.00416288 C 41.40692431 33.17165795 22.64886483 H 40.98074819 34.13145609 22.93283732 H 44.31255486 31.42186003 22.91693991 C 47.06615295 35.19874273 32.25857517 C 46.59537250 35.12355127 30.97021978 C 46.28623016 33.87154167 30.35265558 C 45.78774497 33.76645293 29.02914905 C 45.46149409 35.02287388 28.26263165 C 44.06233737 35.63622980 28.65340741 C 43.93294125 37.05386019 28.14797118 C 44.49063197 38.11150959 28.87954316 C 44.39220840 39.42764381 28.43674121 C 43.71552439 39.70761114 27.24753209 C 43.14629561 38.66538923 26.52076625 C 43.24980582 37.33745153 26.95610141 C 42.63399858 36.22362716 26.13671601 C 43.58439263 35.88948559 24.96645851 O 42.93414417 34.96810185 24.06692523 C 43.58106440 33.80404334 23.78980143 O 44.71790802 33.55592512 24.14864275 C 42.26945514 35.01638057 26.97515578 C 41.25059778 34.15253058 26.55239962 C 40.88245305 33.04664564 27.31468993 C 42.50887183 33.67641566 28.97665696 C 42.91844853 34.76473881 28.19507571 H 47.29782438 36.17130598 32.69316263 H 46.47106017 36.04591366 30.40684436 H 45.47984256 34.84314549 27.18256077 H 46.22339651 35.79138025 28.44600772 H 44.88878170 33.14922803 26.49457819 H 44.04318859 35.67071766 29.75342156 H 44.99813977 37.89520740 29.82169002 H 44.82976665 40.23515716 29.02354684 H 43.62089938 40.73476757 26.89595741 H 42.59869703 38.88330155 25.60135771 H 41.70815302 36.60753459 25.67825639 H 44.52838171 35.45423033 25.31272203 H 43.80471966 36.79952960 24.39217382 H 40.73708129 34.35555938 25.61243100 H 42.99841285 33.49810153 29.93464084 NAME = C24H28N4O4:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H28N4O4/c1-16(2)25-23(30)21(14-18-8-6-5-7-9-18)28-17(3)15-27(24(28)31)26-22(29)19-10-12-20(32-4)13-11-19/h5-13,15-16,21H,14H2,1-4H3,(H,25,30)(H,26,29)/t21-/m0/s1 # SMILES : COc1ccc(cc1)C(=O)Nn1cc(n(c1=O)[C@H](C(=O)NC(C)C)Cc1ccccc1)C # Smarts: Unknown # Reference code: BEGRUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.56296928 41.81761091 44.21669903 C 50.04041893 40.59695376 43.74238077 H 50.65330900 39.70276018 43.56912682 H 49.50701444 40.83247854 42.81175164 O 48.27335816 38.44825257 46.82691842 O 49.55642059 41.83907024 48.77337195 O 51.51621362 42.67185365 46.28619519 N 49.77274885 40.01835685 46.10408397 H 50.51553411 40.65920333 46.37952865 N 51.05350986 40.02160130 48.57067478 N 51.90692504 42.04042110 48.85185145 N 51.96991581 43.35262218 48.42559079 H 51.65388609 44.02804279 49.11580506 C 48.13754492 41.57877918 45.12256808 H 48.73189667 42.45993744 45.40170283 C 49.04635373 40.36666055 44.88117842 H 48.41825468 39.49335868 44.65671931 H 50.71265827 41.43609032 43.97156152 C 49.27130474 39.14472624 47.01067157 C 50.09177322 38.95787792 48.31643034 H 50.68406597 38.04752159 48.14497470 C 49.17794162 38.69758928 49.53261617 H 48.45103312 37.93618354 49.22514177 H 48.62230653 39.61693811 49.75710844 C 49.98647852 38.24635511 50.72007753 C 50.46037672 39.17012275 51.66145081 H 50.17953615 40.21994391 51.56428918 C 51.28244291 38.76372369 52.71370160 H 51.64049509 39.49805888 53.43572149 C 51.64407467 37.42194784 52.84380336 H 52.28453115 37.10297804 53.66606155 C 51.17123211 36.48877921 51.91822351 H 51.43828888 35.43635936 52.01809679 C 50.35090549 36.89988858 50.86753917 H 49.98341811 36.16536413 50.14792609 C 50.67776525 41.34761148 48.73878407 C 52.97386412 41.14429152 48.68626124 H 54.00239270 41.47422247 48.74310781 C 52.45675137 39.90024758 48.56060789 C 53.15025741 38.58779980 48.50399537 H 54.23377510 38.74813973 48.53959584 H 52.87115379 37.94533263 49.35293666 H 52.92472067 38.03949803 47.57718268 C 51.65194725 43.59621533 47.08251374 C 51.53101935 45.02611997 46.70738023 C 50.82427676 45.33495938 45.53928719 H 50.40354840 44.51751019 44.95514990 H 50.85148371 48.95425333 43.50014542 O 51.10236631 49.01399471 45.58125178 C 50.65053947 46.65190980 45.12677264 H 50.08639491 46.85717497 44.21993297 C 51.20429451 47.69362447 45.88737019 C 51.93069568 47.39543477 47.05248315 H 52.37067633 48.21603539 47.61722317 C 52.08795090 46.07925116 47.45604732 H 52.68513636 45.87163913 48.34408873 C 50.38477347 49.37892781 44.40219572 H 49.33236856 49.06089874 44.45760592 H 50.43167567 50.47084246 44.35519191 NAME = C19H31NO5S(2):GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C19H31NO5S/c1-18(2)21-11-13(23-18)15-17-16(24-19(3,4)25-17)12(22-15)10-14(26)20-8-6-5-7-9-20/h12-13,15-17H,5-11H2,1-4H3/t12-,13+,15+,16+,17-/m0/s1 # SMILES : S=C(N1CCCCC1)C[C@@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C # Smarts: Unknown # Reference code: BERBUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 63.45461929 53.10837343 53.26662180 O 61.10382347 50.14236803 51.38696036 O 62.30433765 50.89650764 49.60966713 C 63.21702562 51.90001136 53.99192154 C 62.68362241 50.77805407 53.07977990 C 61.84599116 51.25457064 51.89982083 C 62.64223510 51.78071470 50.67938453 C 61.07312424 50.25860330 49.95801540 C 61.07127508 48.86056838 49.36564864 C 59.87167257 51.10232148 49.51023207 H 62.54448554 52.09049435 54.84278712 H 62.04746566 50.10706051 53.69160232 H 61.15419011 52.03061889 52.27284076 H 63.72367759 51.71818090 50.83681044 H 62.36669053 52.82201171 50.44818305 H 61.94701897 48.31413686 49.73259558 H 61.11051743 48.91337750 48.27086193 H 60.16132116 48.32354514 49.65964542 H 59.86934272 51.20794453 48.41803229 H 58.93420645 50.62518455 49.82257816 H 59.90762889 52.10740233 49.95052693 H 64.39608020 53.95755455 55.64961746 S 66.72632746 48.98997535 55.86072722 O 65.52288054 52.33164035 53.80655029 N 68.38676335 49.02221959 53.77310235 C 67.13073710 49.20845718 54.25053903 C 66.09609176 49.62269531 53.22020607 C 64.73025488 50.01126550 53.75781824 C 64.62379201 51.39989533 54.41213880 C 64.79782856 53.53593775 53.54815321 C 65.36877500 54.18503033 52.30003261 C 69.48158587 48.55933745 54.62874227 C 69.86177415 47.11941971 54.27196157 C 70.21076368 46.99099184 52.78437067 C 69.10633305 47.58788502 51.90455432 C 68.75192398 49.01224240 52.35306639 H 66.47037643 50.47461802 52.63437243 H 65.93571457 48.79366424 52.51144055 H 64.38026755 49.26245859 54.49117994 H 64.78434024 51.34747248 55.49755970 H 65.34071656 53.47102043 51.46954685 H 70.33864908 49.23553413 54.46904655 H 69.14753288 48.64682281 55.66797005 H 70.70708061 46.80170481 54.89932940 H 69.01208611 46.46535617 54.52366530 H 71.15665085 47.52352873 52.58572014 H 70.38463841 45.93882386 52.51734769 H 69.41418756 47.60864574 50.84880524 H 68.19889226 46.96570757 51.96272901 H 69.62570869 49.67430832 52.22685629 H 67.94303163 49.42404498 51.74696755 C 64.81926642 54.46009531 54.77048804 H 66.40684270 54.49287664 52.47406137 H 64.78118282 55.07093902 52.03118314 H 65.84985204 54.75310848 55.00634364 H 64.22891549 55.36360961 54.57358348 NAME = C20H8Cl4N4O:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C20H8Cl4N4O/c21-11-5-9-1-3-13(23)15(17(9)25-7-11)19-27-28-20(29-19)16-14(24)4-2-10-6-12(22)8-26-18(10)16/h1-8H # SMILES : Clc1cnc2c(c1)ccc(c2c1nnc(o1)c1c(Cl)ccc2c1ncc(c2)Cl)Cl # Smarts: Unknown # Reference code: ADILUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.27008638 59.56198122 45.99701405 H 54.10688092 58.70332048 45.34893519 Cl 51.19099163 58.22156453 52.48181967 Cl 56.01387091 65.73860775 46.27462819 O 52.86982700 60.80337920 50.26603863 N 52.72492244 63.08699865 52.50859448 N 54.17617479 59.89217505 51.81599028 N 54.82448563 59.79499407 50.58506034 N 54.84386269 62.76038986 48.61994767 C 51.85426768 62.16420270 53.00141286 C 49.97637384 61.48054434 54.42875837 C 50.10357445 60.18798235 53.97829767 C 51.10357633 59.86074369 53.03269039 C 51.97947987 60.81871124 52.54368694 C 53.04319383 60.48598040 51.58555058 C 54.03032002 60.33797223 49.71115194 C 54.23370408 60.47978162 48.26220453 C 54.03998017 59.42244115 47.38578225 C 54.68829178 60.76739192 45.48509875 C 54.89264994 61.88149663 46.33655859 C 54.66264608 61.73666424 47.74149737 C 55.24193197 63.92404406 48.15142538 C 55.49196075 64.16149333 46.77530747 C 55.32020726 63.14420110 45.86519723 H 49.44094296 59.40189868 54.33452565 H 54.86430086 60.87339119 44.41410311 H 55.38400314 64.73413145 48.87076264 H 55.50939344 63.30192781 44.80380347 Cl 51.60392467 66.42387428 54.33840168 C 50.75517191 63.84361576 54.38182462 C 51.64545104 64.75550930 53.86360999 C 52.62082646 64.33112023 52.92500679 C 50.84059815 62.49845332 53.95451378 H 49.99994029 64.14544826 55.10691148 H 53.32907643 65.05804710 52.52023879 H 49.20390265 61.73087622 55.15667856 NAME = C17H28O:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C17H28O/c1-16(2)9-5-10-17(3)13(6-4-11-18)12-7-8-14(17)15(12)16/h4,6,12-15,18H,5,7-11H2,1-3H3/b6-4-/t12-,13+,14-,15+,17-/m1/s1 # SMILES : OC/C=C\[C@H]1[C@H]2CC[C@H]3[C@]1(C)CCCC([C@@H]23)(C)C # Smarts: Unknown # Reference code: BIVLIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.33572598 16.24512733 28.39498321 H 20.74440865 16.51296602 27.01565279 H 21.26786926 15.59554066 28.43731934 H 20.13633676 22.34684186 27.34001764 O 20.66436845 22.25274657 28.14848274 C 21.86287616 21.53439430 27.78375984 H 22.25426252 21.13605111 28.73195610 C 21.62382520 20.43267961 26.78295493 H 22.05064109 20.57820356 25.78739003 C 20.90488675 19.32096897 27.01677589 H 20.78687104 18.61923895 26.18740363 C 20.23528568 18.99996195 28.31099322 H 20.56287083 19.76111309 29.02598546 C 18.68736705 19.06696947 28.29063482 H 18.31799644 20.08257293 28.10642797 C 18.10879351 18.01169806 27.32047700 H 17.04691969 18.21140574 27.12352269 H 18.61428080 18.01324276 26.34599364 C 18.30302002 16.67165529 28.09595515 C 19.08150801 17.11547868 29.35180065 H 19.07933741 16.35560511 30.14478617 C 20.52438828 17.57511370 28.95446054 C 21.22860431 16.60180760 27.99524238 H 22.26441786 16.92427731 27.81611902 C 21.46275219 17.72332304 30.17943548 H 21.96083736 16.75539593 30.35291971 H 22.26752696 18.42100368 29.89016601 C 18.32020033 18.43881604 29.65767099 H 17.23885815 18.21674557 29.63851890 H 16.84034893 20.54119086 30.48626868 H 18.44087701 21.24173481 30.14278265 C 20.85935229 18.17102667 31.51656547 H 20.29452630 17.33771652 31.96271269 H 21.69627622 18.34989840 32.20918792 C 19.97501466 19.41987183 31.48085882 H 20.46392975 20.21156581 30.89247287 H 19.90425285 19.82906896 32.50172457 C 18.51768336 19.21817593 30.98993817 C 17.74088915 18.44240684 32.07586332 H 18.11679116 17.41843440 32.20634819 H 16.67548528 18.36895199 31.81536012 H 17.81572055 18.95151713 33.04736503 C 17.87783248 20.61173784 30.84499792 H 17.85951838 21.13099465 31.81428838 H 22.61744030 22.23711806 27.39195478 NAME = C6H4F2N4O12:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C6H4F2N4O12/c7-5(9(15)16,10(17)18)3(23-1-13)4(24-2-14)6(8,11(19)20)12(21)22/h1-4H/t3-,4+ # SMILES : O=CO[C@H](C(N(=O)=O)(N(=O)=O)F)[C@H](C(N(=O)=O)(N(=O)=O)F)OC=O # Smarts: Unknown # Reference code: CELFII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.48711767 42.54104316 18.18122147 N 14.45770441 45.28413389 17.82942146 N 14.15671866 39.78190728 17.32538148 O 14.51483833 45.95304027 16.81774500 O 14.56435846 39.85321622 16.17938524 O 13.08495413 39.37016776 17.72991832 O 13.70149295 42.63117690 17.50933386 F 16.19028604 44.07849829 16.78558794 H 16.11291406 41.55866858 16.99674602 H 11.70145450 42.43633178 17.41481163 C 14.87004346 42.79585909 18.32790438 O 13.69339691 45.38291000 18.77399240 O 12.34414501 42.56232568 19.36745299 C 15.82567390 41.60794091 18.05617827 O 17.00232045 39.02089000 17.61009026 O 18.35157235 41.84147425 17.01662966 C 15.16148674 40.28079503 18.44629897 C 18.20859967 41.86275702 18.20286118 N 16.23801295 39.11966610 18.55466119 N 16.53899871 44.62189271 19.05870117 O 16.18087903 38.45075973 19.56633765 O 16.13135890 44.55058379 20.20469741 O 17.61076322 45.03363225 18.65416433 O 16.99422441 41.77262313 18.87474879 F 14.50543132 40.32530171 19.59849471 H 14.58280329 42.84513142 19.38733663 H 18.99426287 41.96746810 18.96927102 NAME = C6H12O6:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 # SMILES : OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O # Smarts: Unknown # Reference code: ADMANN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.75010141 36.14296871 39.81433972 H 49.13511447 33.96352010 40.98432970 H 50.00169710 36.75961285 39.28689690 H 52.11001460 36.56010022 38.46435984 H 50.55095054 35.07755448 39.59263353 O 52.08048326 36.49055280 39.42956503 C 49.27457593 37.55435154 43.62008206 C 49.28377931 36.04097114 43.39668497 C 49.36399318 35.69312478 41.91263332 H 49.43356514 37.75657458 44.69387443 H 47.35290508 37.52782353 43.48248603 H 50.17258811 35.61191375 43.89374074 H 48.01283946 34.60409413 43.68291637 H 48.45717070 36.06263488 41.40356690 H 51.50668316 35.99155881 41.80914622 O 51.60940970 37.96446122 43.55678599 O 48.08860481 35.52367627 43.98951218 O 49.42358931 34.25614298 41.86096887 O 50.49034153 37.79818938 41.49002573 C 50.41348655 38.22274393 42.83881332 H 50.20888668 39.30215094 42.76028421 H 52.33189812 38.39056744 43.06791230 O 48.05168582 38.13212779 43.17533237 NAME = C18H30O4:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C18H30O4/c1-11(9-12-10-18(3,21)16(20)22-12)13-6-7-14-15(19)5-4-8-17(13,14)2/h11-15,19,21H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,17-,18-/m1/s1 # SMILES : C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC[C@H]2O)C[C@H]1OC(=O)[C@](C1)(C)O # Smarts: Unknown # Reference code: CAWHAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.36317522 43.64094479 34.28768139 O 44.05203869 46.84763364 35.26400753 O 40.95965863 46.50381506 35.48193844 O 43.10679273 46.59946472 33.23004678 C 47.43894244 46.76915004 37.85081121 C 46.02954940 47.31428206 37.53098323 C 45.49789871 48.30601520 38.57443046 C 45.03806259 46.14082730 37.36749146 C 43.74375663 46.48081855 36.65171181 C 42.74517852 45.32379221 36.53666005 C 42.03645057 45.57959618 35.21220885 C 43.10468195 46.37003925 34.41686647 C 41.54342492 44.34827553 34.47145470 H 40.62402928 46.81508511 34.62407033 H 47.68302376 44.76369979 36.96099073 H 47.52469252 46.04957673 35.77094576 H 47.36093222 46.20142594 38.79729995 H 46.08218921 47.82701254 36.55629833 H 44.44524977 48.55973045 38.38837236 H 46.05226357 49.25124133 38.56946901 H 45.50562005 45.31549355 36.81181005 H 44.77887454 45.73888192 38.36259673 H 43.25485180 47.36203678 37.09366113 H 42.03922649 45.29150962 37.37475611 H 43.28298557 44.36564783 36.49412555 H 41.12622987 44.63205099 33.49586999 H 45.56223017 47.88521718 39.58909188 O 52.17020486 46.41197982 37.97984546 C 51.17579636 47.44660877 38.08565087 C 48.61905307 47.77612590 38.05764422 C 49.81485965 46.78642952 37.95021281 C 49.51240229 45.94977973 36.70773073 C 47.97113089 45.80046275 36.74489779 C 48.62384233 48.83575446 36.93634728 H 53.04008565 46.82374575 38.09911077 H 51.32444121 48.17258080 37.26307128 H 50.16735423 49.99891901 39.01448742 H 49.72517066 46.11225872 38.82373965 H 50.03395939 44.98632899 36.72458449 H 49.84195597 46.46983082 35.79641642 H 49.53615467 49.44409085 36.94117625 H 47.77851245 49.52729727 37.05190900 H 48.54289559 48.38656681 35.93842962 C 51.25017852 48.16696222 39.43904602 C 50.06969552 49.12126108 39.67261646 C 48.70374232 48.45137856 39.44003352 H 51.26196820 47.38812207 40.21941765 H 52.20213655 48.71632265 39.52388574 H 50.11490551 49.51456765 40.69877845 H 48.53656808 47.68336101 40.21438910 H 47.91297403 49.20202798 39.57112495 NAME = C32H26P2S2Se2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C32H26P2S2Se2/c37-33(25-13-5-1-6-14-25,26-15-7-2-8-16-26)31-23-21-29(35-31)30-22-24-32(36-30)34(38,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24,33-34H # SMILES : [Se]P(c1ccc(s1)c1ccc(s1)P(c1ccccc1)(c1ccccc1)[Se])(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: CAWXIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 150, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 53.19852751 38.10031028 47.63534555 H 52.93358732 38.28809306 45.16241962 C 55.25586091 39.67226245 42.69412032 C 56.44124742 39.55440029 43.39877647 H 56.53253105 39.82177781 44.44913453 C 57.49947134 39.04746657 42.61667427 C 57.12921566 38.77579544 41.30655801 C 53.69137436 42.09935928 42.83529555 C 52.49174618 42.81901249 42.91960696 H 51.57041551 42.29534293 43.17688329 C 52.47930937 44.18613507 42.65247430 H 51.54376119 44.74115809 42.72032576 C 53.65893450 44.84109222 42.28825257 H 53.64511843 45.90906092 42.07073092 C 54.85249441 44.12510795 42.19453084 H 55.77322051 44.62994820 41.90228683 C 54.87302684 42.75661442 42.47130656 H 55.80762045 42.20136199 42.39918186 C 53.80920154 40.25330054 45.06827558 C 54.36401496 41.31601497 45.79362526 H 54.68237332 42.22324057 45.28116265 C 54.49947253 41.21603500 47.17939231 H 54.92494755 42.04736095 47.74146729 C 54.08594118 40.05961641 47.84216226 C 53.52945123 39.00143376 47.11923325 C 53.38720181 39.09734898 45.73624847 P 53.66009655 40.31418360 43.24262723 S 55.44777351 39.14125850 41.06196356 Se 52.01368188 39.27039170 42.43053617 H 54.19013653 39.98524224 48.92463534 H 60.87340241 37.03616481 32.61234794 C 59.80766843 37.34920218 38.84286332 C 58.62227760 37.46705009 38.13821211 H 58.53098771 37.19965384 37.08785944 C 57.56405702 37.97399320 38.92031250 C 57.93431963 38.24568537 40.23042274 C 61.37214492 34.92209599 38.70170741 C 62.57177072 34.20243884 38.61739660 H 63.49310090 34.72610357 38.36010823 C 62.58420661 32.83531957 38.88454613 H 63.51975301 32.28029341 38.81669549 C 61.40458256 32.18036984 39.24878453 H 61.41839808 31.11240374 39.46631905 C 60.21102488 32.89635787 39.34250548 H 59.29030000 32.39152321 39.63476284 C 60.19049326 34.26484804 39.06571256 H 59.25590143 34.82010331 39.13783723 C 61.25432483 36.76813691 36.46871130 C 60.69951186 35.70541768 35.74336833 H 60.38115111 34.79819621 36.25583688 C 60.56405873 35.80538677 34.35759985 H 60.13858469 34.97405694 33.79552983 C 60.97759378 36.96179940 33.69482203 C 61.53408254 38.01998732 34.41774437 C 61.67632761 37.92408296 35.80073024 P 61.40342863 36.70726800 38.29435987 S 59.61576383 37.88023003 40.47501324 Se 63.04984792 37.75105900 39.10644297 H 58.50431366 38.87486086 42.99887551 H 61.86500912 38.92110614 33.90162574 H 62.12994185 38.73334243 36.37455421 NAME = C19H23NO4(3):GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H23NO4/c1-14(22)24-17-11-7-9-15-8-5-3-2-4-6-10-16(12-13-21)20-19(23)18(15)17/h3,5,7,9,11,13,16H,2,4,6,8,10,12H2,1H3,(H,20,23)/b5-3+/t16-/m1/s1 # SMILES : O=CC[C@H]1CCCC/C=C/Cc2c(C(=O)N1)c(ccc2)OC(=O)C # Smarts: Unknown # Reference code: CAZSIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.25015441 37.70100720 36.10262737 N 37.29128669 40.41337233 36.62148891 H 37.31908403 41.31674304 37.08173528 C 38.10225335 39.42479527 37.09709515 H 38.20572908 41.19728433 31.98251354 H 37.85359375 39.84979875 33.05089111 C 37.86492862 41.79260178 34.04677951 H 37.86832241 42.81016349 33.63004276 C 36.46042985 41.47263342 34.57280788 H 35.76419525 41.31647148 33.73376358 H 36.06601287 42.33717189 35.13399694 C 36.40797678 40.23138352 35.48068431 H 36.80918189 39.35794182 34.94430887 C 34.96212317 39.90334597 35.91744106 H 34.54291824 40.70333172 36.54402499 H 34.34316424 39.81708842 35.00703485 C 34.85440525 38.58931366 36.65176184 O 37.27153055 40.63780558 39.53389558 O 37.13969694 39.06498449 41.19097862 O 34.37757202 38.46518796 37.76197487 C 35.14232769 40.25013555 40.48988455 H 34.67024428 39.87589125 41.40205653 H 34.66610394 39.77735007 39.61747792 H 35.00867978 41.33464015 40.40207686 C 36.59662029 39.88604857 40.49727084 H 40.55834949 38.13819014 36.46292709 C 41.02261580 39.11422866 36.65763658 H 42.10018026 38.94187401 36.80641531 C 40.81972775 40.00863996 35.46257605 H 41.23978484 41.01846119 35.53494858 C 40.16936666 39.64387679 34.35172321 H 39.73835395 38.63676780 34.31779458 C 39.90530079 40.50523960 33.15371058 H 40.26361175 39.99083469 32.24706341 H 40.46980551 41.44842996 33.22519935 C 38.39946192 40.80526780 32.99187171 H 38.55754791 41.81391813 34.90183189 C 38.64309837 40.41332170 39.36720497 C 39.53082630 40.79698534 40.36951359 H 39.14666169 41.20904287 41.30052991 C 40.89465283 40.63388777 40.15597418 H 41.60349293 40.92779611 40.92958936 C 41.35371290 40.09105904 38.95586218 H 42.42500264 39.96623715 38.79397913 C 40.47126670 39.69296252 37.94796714 C 39.08362367 39.86256652 38.15710631 NAME = C19H34O5Si:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C19H34O5Si/c1-11-13-15(23-19(7,8)21-13)16(14-12-20-18(5,6)22-14)24-25(9,10)17(2,3)4/h1,13-16H,12H2,2-10H3/t13-,14-,15-,16-/m1/s1 # SMILES : C#C[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O[Si](C(C)(C)C)(C)C)(C)C # Smarts: Unknown # Reference code: CEFKAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.38236829 32.93356639 23.51072580 H 37.07631667 34.35624224 24.54584264 H 36.67798973 32.71909895 25.13455350 H 39.30698405 36.99835257 21.87995546 H 38.67125589 35.38927853 22.28964353 C 37.89433034 37.05026761 26.00361811 H 37.21093810 37.86134326 25.86727405 C 38.67015221 36.13524973 26.16318969 Si 41.08111503 35.22566357 21.71552092 O 39.67852369 33.97170723 24.32070598 O 41.74954326 35.49057698 23.23672321 C 41.11652214 35.90611162 24.43432667 H 40.30348505 36.62422770 24.22918672 C 42.70391178 37.91157970 24.62478596 H 43.60844689 37.79547052 24.01886344 H 41.91523054 38.37430466 24.00269304 H 39.22294336 31.25469142 24.24806403 C 42.26176000 36.11397741 20.49512674 C 43.71480281 35.69143129 20.78282252 H 44.01787513 35.95081160 21.80642720 H 44.40578026 36.19921428 20.08883532 H 43.86361349 34.60938443 20.65619575 C 41.89341582 35.72917468 19.04950041 H 42.02250875 34.65402985 18.86198449 H 42.54115863 36.26424503 18.33477780 H 40.85419757 35.99104429 18.80088159 C 42.13690370 37.63977838 20.65851884 H 42.85186990 38.15623809 19.99603873 H 42.35397276 37.96242847 21.68571989 H 41.13256980 38.00274610 20.39792552 C 41.05820835 33.37871870 21.38121291 H 40.46892602 32.87961933 22.16007791 H 42.07135772 32.95494990 21.39381644 H 40.60797665 33.15458222 20.40439609 C 39.34227880 35.93348991 21.61332447 H 38.95393106 35.83407778 20.58997743 O 38.85322588 33.75817888 26.45920706 C 39.57212852 34.99969837 26.37283485 H 40.12013428 35.13284950 27.31355593 C 40.52784116 34.71358329 25.19222938 H 41.35377923 34.07623226 25.56236795 O 41.74231458 36.99405794 26.54541015 C 42.21229458 36.60120203 25.25191094 H 43.04934650 35.88995768 25.37150855 O 43.02441719 38.71835813 25.75344926 C 38.79027748 33.18399943 25.13247186 C 39.27837917 31.74172111 25.22981506 H 40.31638334 31.71445109 25.58243096 H 38.65682888 31.17949717 25.93778907 C 42.75704241 38.52042071 28.12034563 H 43.64349466 37.87681223 28.14830837 H 42.07097316 38.22207052 28.92225661 H 43.06400397 39.55982912 28.29012942 C 42.07436092 38.38676199 26.76955623 C 40.80716092 39.23542189 26.65167216 H 40.05882628 38.89816440 27.37877262 H 40.36462192 39.13972472 25.65281002 H 41.04052496 40.29141911 26.83789525 NAME = C22H18O11:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H18O11/c1-6-8-5-21(31)20(30)17(27)12(7(2)23)18(28)22(21,32)19(29)13(8)16(26)14-9(24)4-10(33-3)15(25)11(6)14/h4,20,23,26,30-32H,5H2,1-3H3/b12-7+/t20-,21-,22-/m1/s1 # SMILES : COC1=CC(=O)c2c(C1=O)c(C)c1c(c2O)C(=O)[C@]2([C@](C1)(O)[C@H](O)C(=O)/C(=C(\O)/C)/C2=O)O # Smarts: Unknown # Reference code: CEGPIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 6.72110870 10.86031836 29.30755823 O 8.65293181 9.16467919 28.88386145 C 6.40825291 16.42146008 33.14127577 C 6.09202821 15.22224105 32.23994641 C 7.25552713 14.38218041 31.76745736 C 6.97385057 13.14099859 31.12741582 C 8.04878752 12.41568572 30.57442840 C 7.81198984 11.18583506 29.75970089 C 9.00888786 10.33111219 29.42978518 C 5.55220462 12.65232861 31.05611808 C 9.69751892 8.27849872 28.46540177 H 5.35679820 14.60759130 32.77300090 H 5.57329470 15.60529926 31.34645028 H 5.04072625 13.03753127 30.16027614 H 4.97580007 12.97945931 31.92745609 H 5.49697699 11.56431470 30.98774871 O 5.49100036 15.33022462 35.13912624 O 5.29631774 17.32256731 33.16240594 H 5.30400168 17.78224957 32.30320925 H 4.76738730 15.97797250 35.18696853 H 10.31182240 8.74257067 27.67991619 O 11.70068490 12.48352975 30.34963643 O 10.89857174 14.52401733 31.51452320 O 9.89450039 16.38135346 33.19391568 C 10.27671475 10.77928066 29.62566368 C 10.51520299 12.07031246 30.23147699 C 9.38505386 12.85880521 30.72998694 C 9.65897821 14.07891703 31.39706234 C 8.57298856 14.84763525 31.90968732 C 8.84483562 16.12016502 32.63059831 H 11.47809654 13.80793164 31.05879943 H 11.16280582 10.21980192 29.33193107 H 10.33493853 7.99314527 29.31526855 H 7.43499162 15.24788819 34.63988469 O 8.41262640 19.35692935 32.90349595 O 7.43754950 17.59045180 31.31087316 C 8.03335784 18.34700732 33.50388729 C 7.66476327 17.13163622 32.63685792 H 10.04106825 20.02016397 34.74755191 H 7.87932651 18.47511656 31.31353885 O 8.11998501 19.10511905 37.10597545 O 6.78964180 17.11697388 36.71335769 C 7.86841299 18.23327768 34.93862621 C 7.08810653 17.15470877 35.49155689 C 6.61757268 15.99032666 34.60881650 C 8.38721441 19.20023861 35.83543738 C 9.26114275 20.33989216 35.44852443 H 9.69609391 20.78241704 36.35028117 H 8.67025467 21.09620585 34.91290374 H 7.48270524 18.24550778 37.18754629 NAME = C13H15NO2(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H15NO2/c1-16-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14-15/h4,6-9,15H,2-3,5H2,1H3/b14-13+ # SMILES : O/N=C/1\CCCC=C1c1ccc(cc1)OC # Smarts: Unknown # Reference code: ADOJUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.75550333 27.38930862 16.60027797 C 29.32571524 28.75351006 16.21380666 H 28.76037027 26.09670311 18.40731948 H 28.98240467 26.64474342 15.81354691 H 27.65587365 27.42786190 16.64979391 H 29.07128283 29.00225324 15.17385530 H 28.86715447 29.52879526 16.84755096 H 28.91524784 27.25858196 20.74601211 H 29.52800136 26.29853763 22.95671279 C 33.05302455 24.74864686 23.86974052 C 31.52416720 25.78147352 22.35099519 O 31.76121746 25.28192085 23.60302752 H 33.83959533 25.51117339 23.75055509 H 33.27985191 23.88845679 23.21929666 H 33.02856300 24.41546986 24.91214730 H 33.46163192 25.39824759 21.44539308 C 31.23004365 28.39886955 17.81113605 C 30.42197138 27.38217687 18.50414315 C 30.84401257 28.79032059 16.40693661 N 32.23850980 28.89022719 18.45854586 O 32.95860623 29.83002064 17.68666236 H 31.24984848 29.78293136 16.18160283 H 31.33095274 28.08892991 15.70644815 H 33.63687872 30.11301468 18.32011888 C 30.83164877 26.86525327 19.83522501 C 29.90981328 26.83740782 20.89593141 C 30.24377260 26.30696960 22.13547355 C 32.46045576 25.80157987 21.30879129 C 32.10999776 26.34541496 20.07304993 H 32.85013921 26.35608119 19.27463658 NAME = C24H23O5P:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C24H23O5P/c1-26-23-22(29-30(25,27-2)28-3)20-16-10-11-17-21(20)24(23,18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-17H,1-3H3 # SMILES : COC1=C(OP(=O)(OC)OC)c2c(C1(c1ccccc1)c1ccccc1)cccc2 # Smarts: Unknown # Reference code: CIPQOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 65.08933761 67.16653485 57.15535194 H 64.32109436 69.18198838 57.03783608 H 64.26377643 66.72926048 56.59379698 C 69.73251859 67.70394552 60.97647133 C 68.34874743 68.92267794 59.43618180 C 67.85188980 69.04607819 60.88231901 C 67.22982461 68.29846670 58.59060239 C 69.56886210 68.01802424 59.61432906 C 66.18196043 69.10061782 58.11527390 C 70.78546430 66.89163575 61.40167964 C 67.18244363 66.92091193 58.34575620 C 71.67576860 66.40016734 60.44202064 C 70.46495378 67.54146843 58.67058242 C 71.52189454 66.72090963 59.09075318 C 66.12160673 66.35951350 57.63284270 H 67.98290956 66.27995007 58.71245609 H 72.50321183 65.76221533 60.75310435 H 70.35158852 67.79006664 57.61558266 H 72.22761341 66.33250087 58.35715357 H 66.10679484 65.28502755 57.44896965 P 69.34664906 69.44936643 63.98026216 O 68.60179285 68.28143057 63.11948112 O 70.89577560 69.34280591 63.59870746 O 69.26935107 68.82593041 65.43452728 C 68.68138055 68.37043876 61.72873402 C 71.50177625 70.26851453 62.66417313 C 69.82682946 67.52861988 65.74076343 H 70.91462178 66.65631170 62.45728138 H 65.89736424 68.67130684 62.63185306 H 71.42455664 69.86920705 61.64553801 H 69.60702973 67.34838581 66.79718989 H 69.35599271 66.75297922 65.12353057 H 70.91261296 67.53153874 65.58093127 C 68.83065173 70.27818047 58.89179742 C 69.14524776 71.33716143 59.75238286 C 69.03927117 70.44733782 57.51574381 C 69.87761668 72.68721378 57.88047655 C 69.55950672 71.63920132 57.01452553 C 69.66526266 72.53107752 59.24991168 H 66.19911915 70.17315816 58.30311122 H 68.97598920 71.23927543 60.82430542 H 68.77894186 69.64275232 56.82815846 H 70.27980491 73.62127234 57.48851579 H 69.71249622 71.75039589 55.94085146 H 69.89607036 73.34563181 59.93684848 O 66.74094152 69.76549055 61.05968676 O 68.74935899 70.78992134 63.86387874 C 66.05178587 69.71392607 62.32428932 H 65.08591346 70.19377917 62.13974894 H 66.61051016 70.26305003 63.09180216 H 71.01246227 71.24726934 62.72702757 H 72.55420273 70.35283750 62.95302747 NAME = C26H23NO2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C26H23NO2/c28-25-23-20-13-19-16-10-5-4-9-15(16)17-11-6-12-18(21(17)19)22(20)24(23)26(29)27(25)14-7-2-1-3-8-14/h4-6,9-14,20,22-24H,1-3,7-8H2/t20-,22+,23-,24+/m0/s1 # SMILES : O=C1N(C2CCCCC2)C(=O)[C@H]2[C@@H]1[C@H]1C=C3c4c([C@@H]21)cccc4c1c3cccc1 # Smarts: Unknown # Reference code: COJJER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 59.52074152 55.93283481 56.86448147 C 58.84922169 57.57988914 58.20362796 H 58.61033678 56.77245336 58.90973657 C 57.71480184 58.55699587 58.14345644 H 57.33147722 58.94428773 59.08908951 C 57.24194111 58.97787114 56.95369364 C 57.76767717 58.43626921 55.70210778 C 58.77309475 57.48897545 55.58263418 C 59.11803424 57.08472281 54.28756263 H 59.91291080 56.35435695 54.13443158 C 58.46889448 57.64285981 53.17715839 H 58.76333515 57.32031802 52.17853017 C 57.46411301 58.60931260 53.31503068 H 56.98318706 59.02954607 52.43153388 C 57.10495635 59.00993559 54.60256105 C 56.13321122 59.97195720 55.14009054 C 56.21284124 59.95071794 56.56277345 C 59.78055379 63.07593670 55.07393785 H 59.37887802 63.71711577 55.87719260 H 59.09107036 63.17998261 54.22355847 C 59.79045247 61.61801971 55.54672484 H 58.79205567 61.32618959 55.89871685 H 60.04774706 60.95051132 54.71086589 C 55.40517388 60.78962675 57.32738397 H 55.46837239 60.78477689 58.41601677 C 54.51412702 61.64765581 56.67675836 H 53.87735158 62.31057230 57.26208352 C 54.43372213 61.66753476 55.27884415 H 53.73332305 62.34578785 54.79141534 C 55.24149690 60.83231530 54.50144858 H 55.17348219 60.85879458 53.41348033 O 59.96633655 60.51484435 59.28131032 C 61.17776284 58.91481904 56.41231362 C 60.31224648 59.70624733 58.43901174 C 60.26731358 58.19590172 58.54931340 H 60.70846559 57.85804446 59.49244443 C 60.83302939 57.67480004 57.21514533 H 61.67868513 56.97965755 57.22572893 O 61.68167779 58.94646843 55.30518534 C 61.18365483 63.56225854 54.69406063 H 61.53839872 63.00158001 53.81280519 H 61.15180797 64.62148752 54.39869497 C 60.80206642 61.42365137 56.68742648 H 60.45717903 61.99853118 57.56172441 C 62.21141924 61.90328235 56.31320081 H 62.61119674 61.26756081 55.51049846 H 62.87674127 61.78957255 57.18197694 C 62.17187114 63.36461410 55.84980173 H 61.87806436 64.01174586 56.69415822 H 63.18113842 63.68411935 55.55188173 N 60.78855465 60.03342665 57.16297106 NAME = C6H12O5(2):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 # SMILES : OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O # Smarts: Unknown # Reference code: CELTUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 3.12699626 17.01111126 20.17754949 O 4.83264198 16.51694722 21.70219765 O 8.07803179 18.73070483 20.32994340 O 2.94256568 17.96191103 20.25546854 C 6.11380149 15.96988820 21.99332005 C 7.18794505 16.56773551 21.07708732 C 7.19391968 18.08076679 21.24628584 C 5.80052762 18.65684275 21.01760696 C 4.76655020 17.93855951 21.89627056 C 3.32959425 18.33607016 21.57405375 H 6.39227711 16.15256760 23.04886088 H 6.02687014 14.88476156 21.84543199 H 6.95576525 16.32696695 20.02500009 H 7.50046644 18.30625543 22.28732904 H 4.97468934 18.18574111 22.95649342 H 2.66309307 17.87981052 22.32770190 O 5.75768548 20.04314907 21.35320903 H 6.48877548 20.46510522 20.87256154 H 3.23397726 19.42684332 21.63859014 O 8.50448759 16.10756873 21.42021042 H 8.63454600 15.22761296 21.03639389 H 8.95743822 18.34164685 20.46580308 NAME = C28H22N2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C28H22N2/c1-29-25-14-6-8-16-27(25)30(28-17-9-7-15-26(28)29)19-21-18-20-10-2-3-11-22(20)24-13-5-4-12-23(21)24/h2-18H,19H2,1H3 # SMILES : Cn1c2ccccc2n(c2c1cccc2)Cc1cc2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: CUGSAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.59271817 34.57021190 18.50789320 C 20.09476595 35.33413549 17.44671696 C 18.33721146 33.31081808 20.79845146 C 18.41392195 27.95683645 18.57061696 C 15.84878914 29.18719151 19.46256608 C 14.66630187 29.77086942 19.88047984 C 14.67569075 31.06855479 20.41606276 C 15.86981326 31.75747689 20.52304452 C 18.34058619 31.90595163 20.21675452 C 18.33203643 29.25544348 19.12089159 C 17.08612440 29.86198749 19.55742298 C 17.09508136 31.18472548 20.10347338 H 18.78604598 33.86422188 18.32212123 H 19.65314201 35.22991313 16.45663887 H 15.81538760 28.18024191 19.05087609 H 13.72903454 29.22174147 19.79267455 H 13.74666684 31.53269527 20.74649829 H 15.85973047 32.76299617 20.94037371 H 17.90620552 33.28976213 21.81233668 H 17.67596593 33.95737774 20.19932720 H 19.65604253 26.41503795 17.74739090 N 21.66501058 35.74373374 21.33338190 N 19.61804124 33.98092636 20.89339078 C 21.15808145 36.19921650 17.66107990 C 21.71734853 36.31333264 18.94068983 C 20.44017093 33.77286006 22.01306043 C 21.51278124 34.67300946 22.22907286 C 21.19717063 35.59126662 20.01815262 C 20.12333233 34.69451103 19.79418085 C 22.59999558 36.80306331 21.64002067 C 20.76417742 29.43539244 18.83444095 C 20.81221403 28.16245825 18.29989907 C 19.62479120 27.41991545 18.16835890 C 19.50067888 31.31922119 19.80202658 C 19.53833400 30.00292919 19.25141201 H 21.56941482 36.78805353 16.84226763 H 22.56025091 36.98338035 19.09394544 H 21.67522310 30.02530746 18.94374232 H 21.76272022 27.73475558 17.98174730 H 20.44183239 31.86284519 19.88779148 H 23.64765736 36.55433704 21.38769981 H 22.31507529 37.70529446 21.08657139 C 22.34472737 34.48777799 23.33653027 C 22.09939442 33.46006139 24.25679220 C 21.03772681 32.59019376 24.05384277 C 20.22308663 32.73609083 22.92385747 H 23.18867280 35.15462082 23.49778841 H 22.75108989 33.34935657 25.12247808 H 20.83772537 31.78283526 24.75692251 H 19.41835465 32.02465683 22.75094501 H 22.54621693 37.03109006 22.71083740 NAME = C23H27NO6:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C23H27NO6/c1-13(25)24(2)17-9-7-14-11-20(28-4)22(29-5)23(30-6)21(14)15-8-10-19(27-3)18(26)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3/t17-/m0/s1 # SMILES : COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)N(C(=O)C)C)OC # Smarts: Unknown # Reference code: DABCIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.40686741 21.29726637 30.82968008 C 16.62248057 19.07761108 30.72655561 C 18.53498810 21.55751326 30.03917423 C 18.65164244 22.79810112 29.37908454 C 16.48786688 23.46481069 30.26637729 C 13.84918677 22.45433222 29.76248160 C 13.87337139 22.10062113 31.25763468 C 16.37385560 22.25001510 30.96853622 C 12.71831211 20.66519341 28.60149479 O 13.68954421 19.94544593 28.84250257 C 11.53897041 20.14213999 27.80136334 C 11.52744740 22.84653012 28.79153844 H 17.16558148 18.83072811 29.80231397 H 15.60596665 19.41294418 30.47456407 H 14.68322762 21.89678202 29.31643439 H 11.28982088 20.78438815 26.94601326 H 10.63957546 20.05370109 28.42763738 H 11.80762618 19.14658292 27.43904146 H 10.61382893 22.25841049 28.66960397 H 11.66639997 23.46367126 27.88893782 O 17.33798309 20.08334048 31.47432048 C 12.66685890 21.92835802 31.88800322 C 12.23391660 21.61937660 33.23970881 O 11.02308938 21.62191601 33.50943466 C 13.21509743 21.27319060 34.30220033 O 12.56704053 20.93700052 35.43448298 C 13.31016271 20.54447026 36.58536579 C 14.59129984 21.28511971 34.21274808 C 15.44695996 21.61080773 33.13671792 C 15.18895594 21.97967984 31.83000908 H 16.57538699 18.19630828 31.37486059 H 11.78177889 22.03898642 31.26003329 H 13.95218085 21.36193274 36.94881663 H 13.92650731 19.65473215 36.38328468 H 12.56026258 20.30502631 37.34509237 H 15.12964038 21.01419400 35.12114434 H 16.50516540 21.55204498 33.39145304 C 17.61641401 23.73250847 29.48813593 C 15.34539232 24.44502978 30.32382845 C 14.11922562 23.95232846 29.52605062 H 19.14220777 24.32794701 27.19408002 H 17.67876799 24.68755382 28.96928092 H 15.65989754 25.42266033 29.93507175 H 13.25259337 24.56337475 29.81549773 H 14.28705873 24.10397108 28.44880210 H 11.36401849 23.51795991 29.64218225 H 15.04874929 24.60051115 31.37199431 O 19.48763863 20.59050640 29.83432618 C 20.44887017 20.47192445 30.89236469 O 19.79482311 22.97979427 28.65958877 H 21.00357439 21.41450197 31.02245278 H 21.14274083 19.68116573 30.58702198 H 19.96216696 20.19053027 31.83811354 C 19.93772031 24.20279445 27.94586711 H 19.93863379 25.07165009 28.62368856 H 20.90580133 24.13808798 27.43947379 NAME = C22H26O2S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H26O2S/c1-2-3-4-5-8-15-14-19-20-18(15)11-10-16-13-17-9-6-7-12-22(17,19)21(16)25(20,23)24/h1,10-11,13-14,16,18-21H,3-9,12H2/t16-,18+,19-,20+,21-,22-/m1/s1 # SMILES : C#CCCCCC1=C[C@@H]2[C@@H]3[C@H]1C=C[C@H]1[C@H]([C@]42CCCCC4=C1)S3(=O)=O # Smarts: Unknown # Reference code: DAQNEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 44.29234301 39.80158471 53.90519423 O 42.97048967 39.88322535 54.50325887 H 43.98519014 37.93082544 57.58779137 C 46.37011127 37.08988586 55.90158569 C 49.21290606 37.03152297 53.57689971 H 46.58386006 36.39645772 56.71535910 H 48.98394030 36.45598156 55.67750530 H 48.82204106 36.05364589 53.25153162 H 50.30967132 36.95945324 53.54607587 O 44.44426748 40.08015893 52.47956461 C 45.54781222 40.77446498 54.75875702 C 45.50127687 40.84152440 56.31012498 C 44.75178205 39.78425675 57.09330976 C 44.53781963 38.48900326 56.82792736 C 44.97270439 37.62928879 55.65827278 C 45.14811690 38.24987154 54.24125130 C 46.89371773 40.10984229 54.38068902 C 47.72138463 40.41514287 55.59695578 C 46.99414028 40.80834323 56.65268073 C 47.46218701 41.13881645 58.03521054 C 48.96331227 40.97028135 58.28190920 C 49.39677994 41.22322218 59.73019873 C 49.23658390 42.68842126 60.18724441 C 49.72214820 42.91298963 61.54083078 C 50.13403891 43.06520155 62.66878303 C 47.28419923 37.60723561 55.07205571 C 48.75024456 37.30507258 55.01997912 C 48.71445378 38.11468512 52.61435770 C 47.18565904 38.22276542 52.64091875 C 46.66085367 38.55170901 54.05254620 H 45.47155596 41.78573840 54.34051727 H 45.06807291 41.81095461 56.60042725 H 44.34653713 40.15055000 58.03955313 H 44.78695014 37.54272650 53.48346462 H 47.30586323 40.57315708 53.47433115 H 48.80310771 40.29559868 55.60308328 H 47.14564778 42.17143986 58.26741090 H 46.90592702 40.50541726 58.74903264 H 49.52805937 41.63675141 57.60892017 H 49.25233140 39.94335600 58.00933858 H 50.45256827 40.94016266 59.84812177 H 48.82774318 40.57369959 60.41333087 H 48.17935409 42.99389040 60.13519775 H 49.77965845 43.35110136 59.49242625 H 50.49563752 43.21143473 63.66422742 H 49.31781343 38.16635604 55.41164799 H 49.16944049 39.08485504 52.87956492 H 49.04917114 37.89455233 51.59042941 H 46.82154442 38.97343987 51.92593745 H 46.76030233 37.25541739 52.32708526 NAME = C21H27NO2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C21H27NO2/c1-3-18-20-11-16-5-6-17(23)12-19(16)21(18,4-2)8-9-22(20)13-15-7-10-24-14-15/h5-7,10,12,14,18,20,23H,3-4,8-9,11,13H2,1-2H3/t18-,20+,21+/m0/s1 # SMILES : CC[C@H]1[C@H]2Cc3c([C@]1(CC)CCN2Cc1cocc1)cc(cc3)O # Smarts: Unknown # Reference code: DIPJOB10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.75059310 22.34006238 28.40600942 O 22.81072586 23.02821448 27.21732504 C 23.37866675 21.10759736 28.59832035 C 23.26646474 20.48435286 29.83674125 C 21.82084892 21.09719858 33.35973514 C 22.19011507 23.86128860 32.61780760 C 21.16324615 22.98428493 31.84558895 C 21.90637497 22.29473667 30.69335932 C 22.54562419 21.05242066 30.89330471 C 22.45883596 20.30106647 32.20334587 C 20.62714504 21.91151678 32.83468956 C 19.50765068 21.03174188 32.24737737 C 18.92703016 20.00872276 33.22666466 C 20.02728903 23.90104479 31.31679159 C 19.08936840 24.50601279 32.36612395 H 21.55836323 23.88340186 29.25127148 H 23.34300715 22.51376290 26.59030803 H 23.94943493 20.64203864 27.79196636 H 21.45616198 20.37690826 34.10704060 H 21.65641260 24.42604621 33.39687984 H 22.63336347 24.59174387 31.92480969 H 21.86993163 19.38096480 32.04889020 H 20.21709901 22.44425416 33.70825685 H 18.69281937 21.68770969 31.90967848 H 19.86242965 20.52046036 31.33937245 H 18.59633559 20.49038121 34.15880033 H 19.65090094 19.22832259 33.49896565 H 18.05647679 19.50105694 32.79021348 H 20.48802336 24.73217393 30.76207237 H 19.43175590 23.34563271 30.57686233 H 18.37290181 25.18144245 31.87967659 H 19.62835147 25.09651547 33.11888812 H 18.50547128 23.74512450 32.90065126 N 22.72629121 21.98788842 34.10240361 C 23.29702185 23.05449630 33.28154330 H 23.75901366 19.52204121 29.99084697 H 23.99977538 22.65744997 32.51731076 H 23.88794061 23.70873118 33.93756762 H 23.46097286 19.95143480 32.49713159 H 24.61488070 20.97500460 34.27627285 C 23.73568798 21.28634689 34.88446718 C 24.22193614 22.09839806 36.05044428 C 25.49427303 21.99767392 36.70796155 C 25.47911559 22.90360099 37.72686753 O 24.28840318 23.57173680 37.75282410 C 23.53421922 23.06668937 36.72672655 H 23.28156658 20.35316591 35.25682466 H 26.31359358 21.33542315 36.44854997 H 26.19745504 23.19046411 38.48479973 H 22.55107324 23.49930281 36.59595026 NAME = C17H16O3(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H16O3/c18-15-11-3-1-2-4-14(11)19-17-13(15)8-12-9-5-6-10(7-9)16(12)20-17/h1-4,9-10,12,16H,5-8H2/t9-,10+,12+,16-/m0/s1 # SMILES : O=c1c2C[C@@H]3[C@H]4CC[C@@H]([C@@H]3Oc2oc2c1cccc2)C4 # Smarts: Unknown # Reference code: AFADOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.47898626 22.87909445 21.88995781 C 17.74762997 22.50325855 22.18638266 C 18.49237011 21.59853746 21.44366500 C 19.87604631 21.77065268 21.27996681 C 20.69010716 20.79592872 20.51118991 H 18.03807198 20.72944740 20.96804294 C 19.74674030 23.79687010 22.64551932 C 18.37822623 23.60326314 22.78841354 H 20.25927013 24.64241635 23.10191648 H 17.79531622 24.31408144 23.37363634 H 16.67403691 22.36128916 22.30562770 H 23.53714046 19.54770388 20.60248112 H 22.59803249 19.55393310 19.11624920 H 25.50954558 19.16037100 19.03132730 O 23.85339350 22.62005091 21.06657360 O 21.82997812 23.13345099 21.76488386 C 22.57090114 22.24611479 21.06602636 C 22.10383062 21.11566495 20.46676155 C 23.11240953 20.21050998 19.82931700 C 24.24877002 20.98566670 19.13853679 C 25.61064080 20.24384698 19.17030117 C 26.56358676 20.92270910 18.16643076 C 26.86303213 22.29538722 18.84601360 C 26.08191814 22.21187511 20.17770797 C 24.59688666 22.34300001 19.83148122 C 26.19306943 20.71282652 20.51972583 H 23.94157844 21.19219187 18.10348804 H 27.48214983 20.33416086 18.03994867 H 26.10725904 21.03123387 17.17351399 H 27.93531592 22.42014628 19.04300665 H 26.54565991 23.15112321 18.23434068 H 26.40512162 22.92865122 20.94094575 H 24.39283388 23.20419107 19.17854450 H 27.22821563 20.38394057 20.68236892 H 25.59180340 20.42260703 21.39109608 NAME = C15H30O6:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C15H30O6/c1-7-13(8-2)16-18-14(9-3,10-4)20-21-15(11-5,12-6)19-17-13/h7-12H2,1-6H3 # SMILES : CCC1(CC)OOC(CC)(CC)OOC(OO1)(CC)CC # Smarts: Unknown # Reference code: DUKVIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 59.83090878 61.67271089 63.55108406 H 58.22783533 62.25563528 63.99309150 C 59.52992119 63.78232900 63.15168513 H 59.26957874 63.59263966 62.10243316 H 60.58354530 64.08677719 63.18888116 H 58.91995081 64.62950241 63.49334517 O 59.86617666 61.30559815 67.37932577 O 59.43667662 61.36856616 65.96327982 C 60.54796279 60.07564037 67.59147401 H 60.03352862 60.36551828 69.66340308 C 59.68776054 58.84932769 67.22856501 H 59.49134395 58.90935593 66.15073707 H 60.29098165 57.94613526 67.39078910 C 58.37301883 58.77125761 68.00297495 H 57.76305247 57.94043959 67.62566466 H 57.79296538 59.69573577 67.88873282 H 58.53169428 58.60106499 69.07645667 C 59.76848849 62.65118421 65.44615793 C 59.13874723 63.79998890 66.25801343 H 59.57501781 63.75200789 67.26361774 H 59.46404878 64.75148472 65.81666065 C 57.61457623 63.73077838 66.33796712 H 57.23762367 64.50907053 67.01386784 H 57.28405941 62.75831938 66.72429799 H 57.13899699 63.88654216 65.36017494 H 63.91888745 60.85673804 63.82117313 H 63.73550696 63.76378676 64.17243259 O 62.60125079 61.03007991 66.93570520 O 61.67011107 59.89580575 66.73637791 O 61.15294274 62.96097847 65.54650840 O 61.92295401 61.91486979 64.83508128 C 63.00836565 61.51117473 65.66076749 C 63.66095849 60.41668740 64.79368756 H 62.88789619 59.66143128 64.60432537 C 64.88547400 59.77061777 65.43987080 H 65.23736696 58.93264460 64.82452569 H 64.64514624 59.38043360 66.43695143 H 65.72160955 60.47528911 65.54405552 C 63.92308699 62.68701693 66.05600448 H 63.31460015 63.37049121 66.66139169 H 64.71444324 62.30148978 66.71257149 C 64.52107848 63.42768360 64.86096754 H 65.07140649 64.31310862 65.20425969 H 65.22461563 62.80324579 64.29384680 C 60.94592516 60.19893289 69.07540689 H 61.55105284 61.10977426 69.16524695 C 61.72126080 58.99355773 69.60477263 H 62.06634502 59.18828853 70.62833586 H 62.60264059 58.78841299 68.98407716 H 61.10710291 58.08332018 69.63295464 NAME = C23H28O7:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C23H28O7/c1-11-13-7-12-8-15(25-2)21(27-4)19(24)17(12)18-14(20(11)30-10-13)9-16(26-3)22(28-5)23(18)29-6/h8-9,11,13,20,24H,7,10H2,1-6H3/t11-,13+,20-/m1/s1 # SMILES : COc1c(OC)cc2c(c1O)c1c(cc(c(c1OC)OC)OC)[C@H]1[C@@H]([C@@H](C2)CO1)C # Smarts: Unknown # Reference code: EDEXUG01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.79254110 26.50112632 19.22698964 O 39.13699282 26.15063417 20.35526385 O 37.66152062 27.35934015 22.36927928 C 40.41069814 29.81615321 21.89623183 C 41.17125415 29.16580504 20.90776533 C 40.69142241 27.93344305 20.42300020 C 39.53017000 27.34416486 20.94089878 C 38.79165698 27.99829624 21.93818149 C 39.24039407 29.23829523 22.40362173 H 38.67438239 29.78225638 23.15715490 C 40.78032701 31.21502997 22.29661042 H 40.41235533 31.43803967 23.30778504 C 39.22352182 24.99856740 21.21664731 H 40.24233387 24.89351052 21.62000877 H 38.98149020 24.13276354 20.59075517 H 38.50338461 25.07308495 22.04183203 C 36.87249151 28.01373872 23.35739516 H 37.43740650 28.16883266 24.29025769 H 36.02731202 27.34596836 23.55186422 H 36.49454126 28.98264678 22.99499027 H 39.91007166 30.77371757 19.73934680 C 40.20478825 32.27825798 21.31146276 H 39.18701439 32.54977371 21.62682776 C 41.12162945 33.50074046 21.23472709 H 40.56629900 34.41717119 20.96647534 C 40.20654471 31.82338549 19.83478778 C 39.27456446 32.66581372 18.95650202 H 39.54413536 33.73107399 18.96016774 H 38.23430432 32.57986371 19.29983535 H 39.30964428 32.32008788 17.91437971 O 43.44871832 27.71134081 21.39798580 O 45.97312849 28.39638817 20.52513053 O 46.27289576 30.82783984 18.98902752 H 41.87508935 31.31263702 22.32407006 C 42.69221630 30.90933757 19.72844941 C 42.47565991 29.68689984 20.40434971 C 43.59884586 28.86705500 20.64964245 C 44.88775043 29.17328019 20.18365611 C 45.07290747 30.36883616 19.46140244 C 43.97806433 31.20829584 19.26890619 C 43.61094217 27.92540998 22.80598322 H 44.61156764 28.32419012 23.03315676 H 43.48966358 26.94558600 23.28175408 H 42.84170689 28.61361979 23.19063512 C 45.98027986 27.06208872 19.99089427 H 45.10091540 26.49495280 20.32087111 H 46.89473962 26.59204731 20.36928187 H 46.01101509 27.08745643 18.88982199 C 47.20191594 29.90120728 18.41573296 H 47.76898537 29.36063738 19.18347610 H 47.88341018 30.50879837 17.80933528 H 46.68678409 29.18057162 17.76175110 O 42.08977957 33.20830176 20.21238369 H 41.65761357 33.69168571 22.17720339 H 44.15700044 32.14312108 18.73805342 C 41.67859569 32.02544963 19.46100682 H 41.76968443 32.29567612 18.39649160 NAME = C18H26O2(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C18H26O2/c1-12-14(19)5-6-15-17(12,3)8-7-13-11-16(2,20)9-10-18(13,15)4/h5-6,13,15,20H,1,7-11H2,2-4H3/t13-,15-,16-,17+,18-/m0/s1 # SMILES : O=C1C=C[C@H]2[C@](C1=C)(C)CC[C@@H]1[C@]2(C)CC[C@](C1)(C)O # Smarts: Unknown # Reference code: EJAYIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.26857660 40.71266752 50.30635070 C 43.16791240 42.32511059 50.67506367 H 40.68100670 42.82753140 48.87504618 C 39.26579066 42.76155886 50.52353159 C 36.95579472 41.66154470 50.68439287 C 38.00945750 42.30808469 49.77325571 H 37.55549780 43.16951686 49.25986061 H 38.26473773 41.58360839 48.98579958 C 43.65005239 42.56879868 49.44826865 H 44.44616762 41.93555924 49.05746289 H 43.28149767 43.37305112 48.81458182 C 40.47734500 40.50345388 50.36131138 H 39.67848653 40.10321314 49.72663469 H 41.27105166 40.86024327 49.69743001 O 44.79683508 40.60039394 51.06816944 O 35.99797899 41.07227453 49.77591227 C 41.83020647 41.19372677 52.96317104 H 41.32350623 40.79295565 53.84434509 C 43.03887806 40.70688104 52.62948035 H 43.52432882 39.92207415 53.21056493 C 43.76442574 41.16198181 51.43261565 C 42.11683064 43.15995125 51.40195820 H 38.94149604 43.48858770 51.29312504 C 39.95010646 41.60381238 51.30050351 C 41.10974579 42.23948970 52.16929440 H 40.58342968 42.89451680 52.88719341 C 38.89194484 40.99871516 52.25538389 H 39.31385531 40.13268228 52.78674019 H 38.64535269 41.74456480 53.02999149 C 37.61116650 40.55599834 51.53613613 H 36.88417724 40.18468807 52.27695640 H 37.82699530 39.71118365 50.86641632 C 36.23962782 42.70052888 51.55607529 H 36.92204207 43.20727407 52.25164438 H 35.45704569 42.21960609 52.16235416 H 43.49776221 43.42553092 53.11842245 H 40.88659298 39.66477544 50.93809623 C 41.35222467 44.13860965 50.48739348 H 42.06868598 44.70216147 49.87227483 C 40.25816659 43.50708683 49.63073812 H 39.73114401 44.29566361 49.07204089 H 40.87744511 44.88994803 51.14082500 C 42.88243554 44.02584975 52.43818885 H 43.54721972 44.72586846 51.91510728 H 42.17339487 44.60927964 53.04287803 NAME = C29H24:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C29H24/c1-28(24-15-7-3-11-20(24)21-12-4-8-16-25(21)28)19-29(2)26-17-9-5-13-22(26)23-14-6-10-18-27(23)29/h3-18H,19H2,1-2H3 # SMILES : CC1(CC2(C)c3ccccc3c3c2cccc3)c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: EKOXIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.13203324 35.95209352 31.09620321 C 19.99483776 34.93772425 31.13528441 C 20.01957385 33.61034529 31.54823722 H 20.93687771 33.15594784 31.92206460 C 18.83879216 32.86454020 31.51454421 C 17.64704389 33.43983139 31.05957482 H 16.73246923 32.84671666 31.04920583 C 17.62156191 34.76101745 30.61309515 H 16.69357935 35.20093659 30.24656207 C 18.80285118 35.50564712 30.64397808 C 19.08096284 36.87508177 30.21364668 C 18.25278116 37.84451019 29.64522560 H 17.19395796 37.64622922 29.47735391 C 18.80127392 39.07933762 29.29513885 H 18.16713339 39.84665879 28.85092366 C 20.15959458 39.34043200 29.50314170 H 20.57503097 40.30554411 29.21285301 C 20.98742004 38.37272159 30.08237261 C 20.44205661 37.14842311 30.44984724 C 18.63869861 33.16401536 35.14765684 H 18.03094496 32.32394435 35.48404445 C 18.01925887 34.33076167 34.69685964 H 16.93161341 34.40366283 34.67877454 C 18.81485197 35.39517654 34.26923648 C 18.45807375 36.72753356 33.78400945 C 17.21087719 37.33004892 33.60410658 H 16.29105149 36.78183693 33.81004892 C 17.15949753 38.64964421 33.15515411 H 16.19428693 39.13271062 33.00234909 C 18.33690689 39.36351908 32.90553735 H 18.28128781 40.39383418 32.55567997 C 19.58423117 38.75982883 33.08259685 H 20.49323542 39.32096399 32.86689649 C 19.64278987 37.43453882 33.49884070 H 22.38512700 37.18969042 32.33287220 C 22.27622910 35.44649354 30.18814634 H 21.90124550 35.24343796 29.17742935 H 22.71165481 34.52052768 30.58792076 H 23.07868093 36.19377825 30.11322754 H 22.04384781 38.59099702 30.24940057 C 21.77021679 37.18353251 34.82965055 H 22.15751674 38.15798769 34.50210980 H 22.62900244 36.53357645 35.04880017 H 21.20573999 37.33090827 35.75864472 C 20.86607423 36.55838195 33.74285247 C 21.75377433 36.29992310 32.48519351 H 22.44919276 35.48859008 32.75284922 C 20.21864317 35.28348719 34.27249996 C 20.83083278 34.12663502 34.73971983 H 21.91829435 34.03357810 34.75821273 C 20.03352929 33.06381099 35.17785615 H 20.50187231 32.15007561 35.54396925 NAME = C19H13BrCl3NO2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H13BrCl3NO2/c20-14-8-6-12(7-9-14)15-10-18(25,19(21,22)23)26-17(16(15)11-24)13-4-2-1-3-5-13/h1-9,15,25H,10H2/t15-,18+/m1/s1 # SMILES : N#CC1=C(O[C@](C[C@@H]1c1ccc(cc1)Br)(O)C(Cl)(Cl)Cl)c1ccccc1 # Smarts: Unknown # Reference code: ENEJOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 80.00321692 65.65962043 70.02640733 C 79.38493528 67.32300024 71.26267060 C 79.24174044 66.05637490 70.69495429 C 78.11231357 65.30272764 71.00387460 C 77.13420249 65.79253702 71.86900608 H 76.26186548 65.18856191 72.11087738 C 77.29478565 67.05994158 72.42359129 H 76.53569035 67.43605336 73.11152223 Cl 76.92018863 72.92276774 70.45678160 Cl 76.67954241 74.10477213 73.10631563 Cl 74.88274240 71.95575022 72.29274956 N 79.61589200 67.45618076 75.51470080 O 77.14921011 71.35168630 74.09284227 O 78.87767330 72.07979269 72.70595869 H 78.84828042 72.94715112 73.15309664 C 77.59628582 71.53924074 72.73854210 C 77.61509552 70.21211411 71.99572337 H 77.93144386 70.36799272 70.95943883 H 76.59843161 69.80114724 71.98427960 C 78.57709355 69.24029517 72.69867023 H 79.60860206 69.56884164 72.49337175 C 78.36292545 69.29485151 74.20359300 C 77.64640620 70.29200556 74.80130867 C 76.54533263 72.57135621 72.16139863 C 79.02470152 68.29977195 74.96467231 C 78.41766776 67.84271705 72.12676926 H 80.27340745 67.91240981 71.03109337 C 77.32293050 70.42192443 76.23067931 C 77.07153616 69.29880626 77.03576274 H 77.09931856 68.30047805 76.60442630 C 76.77084116 69.45557574 78.38593629 H 76.57660399 68.57507927 78.99750654 C 76.70952471 70.73059277 78.95161970 H 76.47497452 70.84886889 80.00929602 C 76.94084377 71.85351342 78.15474027 H 76.88889705 72.85208227 78.58803119 C 77.23855394 71.70349401 76.80328985 H 77.41201770 72.57916899 76.18076987 NAME = C26H21Cl2NO:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C26H21Cl2NO/c27-24-10-6-19(7-11-24)14-22-17-29(16-21-4-2-1-3-5-21)18-23(26(22)30)15-20-8-12-25(28)13-9-20/h1-15H,16-18H2/b22-14+,23-15+ # SMILES : Clc1ccc(cc1)/C=C/1\CN(Cc2ccccc2)C/C(=C\c2ccc(cc2)Cl)/C1=O # Smarts: Unknown # Reference code: ERUGAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.76582704 12.06853605 32.16076672 N 9.14561810 13.67828359 28.90511990 C 8.47062470 14.11378106 27.67406283 H 8.79020280 13.42954207 26.87403511 H 7.39260669 13.95619050 27.82654003 C 8.70025106 14.36912498 30.10564804 H 7.60015438 14.40117499 30.09505567 C 9.16852354 13.63572908 31.33384978 C 10.39681220 12.78727817 31.22936211 C 11.18938509 12.89947631 29.96504454 C 10.59766675 13.67082759 28.81604625 H 10.88089090 13.18950798 27.86753951 H 11.01776859 14.70415077 28.78292051 C 8.54694133 13.66000129 32.53930222 H 8.99418287 12.99495770 33.28426710 H 7.02746257 12.97559378 34.58148985 C 12.38981767 12.26802900 29.94182940 H 12.60732208 11.69225026 30.84649202 C 13.39902750 12.19503124 28.89772805 C 14.30794427 11.11551374 28.93700690 H 14.22520369 10.38730536 29.74442790 C 15.29112902 10.94777699 27.97026983 H 15.97482122 10.10184334 28.00983538 C 15.40051986 11.88728322 26.94288988 C 14.54363717 12.98778298 26.88949633 H 14.66039036 13.72725263 26.09928561 C 13.55467185 13.13546532 27.85648595 H 12.92519921 14.02164706 27.81771529 C 8.72384632 15.54979604 27.24993738 C 9.80662528 15.87330973 26.41998584 H 10.43464856 15.07386139 26.02171055 H 10.92596786 17.42927109 25.43161103 Cl 3.60010958 16.42102476 34.52934620 H 9.04653236 15.42976717 30.12889965 C 7.36388235 14.38300937 32.97727497 C 6.65889143 13.87692849 34.09074152 C 5.50403128 14.48459838 34.56658977 H 4.96615859 14.07235552 35.41829195 C 5.04003700 15.64412522 33.94179075 C 5.72954453 16.19585721 32.86085067 H 5.37197160 17.11660139 32.40342133 C 6.87676596 15.56861687 32.38601042 H 7.42017396 16.03846257 31.56920452 C 7.91291688 16.59249605 27.72000566 H 7.04886977 16.35989618 28.34564523 C 8.18388537 17.91974392 27.38588792 H 7.53835421 18.71592660 27.75714660 C 9.27375220 18.22703569 26.56953934 H 9.48570838 19.26284295 26.30530750 C 10.08241612 17.19868086 26.08255951 NAME = C26H28Cl2N4O4:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 # SMILES : Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1 # Smarts: Unknown # Reference code: ETEXAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.83740822 20.67001957 33.66705012 C 39.94749326 21.18399214 32.23230588 C 40.74087368 18.13918824 34.86599265 H 41.55524870 22.48272000 34.80508555 H 39.26275670 21.39680763 34.26886386 H 39.29561432 19.71989190 33.67510952 H 40.39861771 20.39085726 31.59708624 H 40.46570935 17.79144615 33.86051813 H 39.81275879 18.34539996 35.41674074 C 37.39096829 26.60717610 24.30218772 C 37.45327013 27.35943010 22.96204332 C 37.90008691 27.25920709 20.55785110 C 37.82234205 26.65529876 21.80924675 H 35.51210941 25.61981690 23.96349620 H 40.00650911 25.93449833 23.79021838 H 38.19594796 26.68918881 19.67975139 H 38.05790136 25.59717519 21.91189866 N 35.74112424 25.83524472 26.02800653 C 35.81233627 24.52847001 26.43886765 N 35.66601043 24.41183074 27.74616974 C 35.49806536 25.70058786 28.20656671 C 35.54508525 26.59580279 27.16413453 C 35.91365432 26.34305700 24.68467200 O 38.06746164 27.34706006 25.32050609 C 39.24412040 26.62270768 25.72529335 C 39.39597068 25.56824378 24.63197716 O 38.03758394 25.34779109 24.22008774 C 39.03314850 26.02986283 27.11485648 O 40.30669898 25.55891288 27.54782145 C 40.34431615 24.78806450 28.68731897 C 41.61121558 24.38818736 29.11802394 C 41.75599125 23.58827626 30.24831429 C 40.63726163 23.17955112 30.99747816 C 39.37308795 23.60186463 30.55465155 C 39.21697183 24.38793329 29.41565587 N 40.74906276 22.40701595 32.17888167 C 42.08217999 22.19766902 32.72968276 H 35.97290984 23.71658550 25.73689803 H 35.34809663 25.91140361 29.26023720 H 35.47326447 27.67531175 27.11583637 H 35.34382197 27.27291202 24.58378431 H 40.09107842 27.32339205 25.74552755 H 39.79886877 24.61691024 24.99574484 H 38.64213299 26.80123426 27.79766368 H 38.30383867 25.20636444 27.06545963 H 42.48496656 24.70070082 28.54683247 H 42.75796552 23.27692437 30.53646867 H 38.48208394 23.33403145 31.12184270 H 38.21219654 24.67886112 29.11638044 H 38.94416886 21.38623162 31.84246054 C 37.12742242 28.71767423 22.80659064 C 37.19773605 29.34819301 21.56351886 C 37.58929559 28.61296216 20.44726764 Cl 36.59778545 29.70593012 24.14255139 Cl 37.67927442 29.40146760 18.90178032 H 36.94550742 30.40188132 21.47327300 C 41.99054578 21.69321929 34.16858039 C 41.65985865 19.35029482 34.81674065 O 42.80264045 19.29726780 35.27235641 H 42.67306115 21.47166504 32.13014237 H 42.98022392 21.43046911 34.55695825 H 41.28517859 17.34053732 35.37626839 H 42.62019559 23.15452672 32.72571747 NAME = C26H30N4O5:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C26H30N4O5/c1-17(18-9-4-6-12-27-18)29-15-25(23(32)34-2)20-11-8-14-30(20)21(19-10-5-7-13-28-19)26(16-29,22(25)31)24(33)35-3/h4-7,9-10,12-13,17,20-21H,8,11,14-16H2,1-3H3/t17-,20-,21+,25-,26+/m1/s1 # SMILES : COC(=O)[C@]12CN(C[C@@](C2=O)([C@@H](N2[C@@H]1CCC2)c1ccccn1)C(=O)OC)[C@@H](c1ccccn1)C # Smarts: Unknown # Reference code: ETIYUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.29464922 51.08555029 30.44254164 C 13.94520883 48.95723819 30.62192066 H 13.01856332 48.94815640 30.04929837 C 14.46215274 47.77343296 31.14981963 H 13.94424611 46.82404647 30.99119503 N 15.59193949 47.70865345 31.86301421 C 19.21331814 43.97791526 39.64661562 H 19.79646496 43.55996233 40.46670968 C 18.52636221 43.13885009 38.77010531 H 18.56307945 42.05378157 38.89842859 N 17.80139560 43.58049045 37.73316815 H 15.12655874 44.79459452 37.55316545 C 18.73760389 47.56646407 31.11006843 H 19.12781620 48.52147760 30.69191233 H 17.85178582 47.27970884 30.53194852 C 19.83244769 46.49161094 31.11546815 H 20.51950101 46.60554963 30.26863420 H 19.37655809 45.49659861 31.04201855 C 17.21847003 48.62065959 34.46072016 C 17.53627264 48.78336032 32.91992205 H 18.04708320 49.76214890 32.80327728 C 19.69369127 47.72010420 33.22218053 H 20.17801989 48.71270132 33.10282290 C 19.47937260 47.49313094 34.74501975 C 18.70785510 46.19133796 35.06863766 H 18.53718761 45.60538931 34.14476068 H 19.31427897 45.59611586 35.75917068 C 16.56739878 47.25445086 34.80291483 H 15.61984222 47.46984843 35.30110785 H 16.36591962 46.68909383 33.87693163 C 18.57332390 48.65196627 35.20828473 C 16.36109033 49.77888714 34.97646633 C 16.11256640 52.12231362 35.01285598 H 16.60983953 52.98372727 34.55837371 H 16.18212477 52.16995029 36.10606181 H 15.05579027 52.08408266 34.72015762 C 20.79317366 47.56479896 35.52542201 C 22.83525432 48.71960420 35.75852391 H 23.37800981 49.49631207 35.21295843 H 23.42232182 47.79413721 35.80388672 H 22.60752493 49.05189318 36.77856515 C 20.53882274 46.66258603 32.48448765 H 20.56223462 45.71426389 33.03598014 H 21.57441689 47.00797830 32.38664082 C 16.26589559 48.84947676 32.08482804 C 15.83128881 50.08266962 31.58270264 H 16.41408182 50.98184135 31.77725952 C 16.84576138 45.36527824 36.38696349 H 16.77640291 44.50373282 35.68956857 C 17.73202283 44.90733271 37.53853340 C 18.38289405 45.82938062 38.36747224 H 18.31035432 46.89312789 38.14683661 C 19.13814447 45.35440470 39.43432323 H 19.66800205 46.04901111 40.08629275 N 18.40931739 47.69444407 32.52796374 N 17.44479263 46.53355550 35.72806161 O 15.40640796 49.66864130 35.71562416 O 16.81732724 50.96763194 34.51753367 O 21.06898459 46.88237129 36.48893350 O 21.61567884 48.51303292 35.01867705 O 18.90163603 49.50710636 36.00148493 C 15.43934400 45.64460133 36.93480568 H 14.69843795 45.76430747 36.13501545 H 15.43592742 46.54878665 37.55916205 NAME = C10H12O2S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H12O2S/c1-5(11)9-7(3)13-8(4)10(9)6(2)12/h1-4H3 # SMILES : CC(=O)c1c(C)sc(c1C(=O)C)C # Smarts: Unknown # Reference code: EXIWOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.96847068 47.42925568 50.34856256 C 37.91708782 48.39879443 49.85123857 H 37.07661506 48.46458331 50.55633724 H 37.54518914 48.03969572 48.88712733 O 39.20053355 46.40397066 49.70885227 C 39.51177994 48.69725697 52.53319482 C 38.53090691 49.82903535 52.58976103 H 37.49280908 49.46880546 52.58635683 H 38.67091706 50.41721448 53.50447499 H 38.64542930 50.51193222 51.73725267 H 38.32441928 49.41228012 49.73457390 C 41.33050183 47.08137169 53.20656452 C 40.77026822 46.77886882 51.98976987 C 42.43649421 46.39184469 53.94003211 H 42.67866104 45.44442003 53.44615850 C 41.26144528 45.60684336 51.17276614 C 42.09003080 45.92360820 49.94592023 H 42.01782717 45.10019175 49.22793251 H 41.80568903 46.86843275 49.47177291 H 43.13956428 46.00983969 50.27234264 O 41.13083756 44.46623306 51.58687963 H 43.34634956 47.00810650 53.98132972 H 42.14812622 46.15924607 54.97421657 S 40.58369227 48.50290115 53.86338201 NAME = C13H10N4O6:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H10N4O6/c18-12-3-1-2-8(13(12)19)7-14-15-10-5-4-9(16(20)21)6-11(10)17(22)23/h1-7,15,18-19H/b14-7+ # SMILES : O=N(=O)c1cc(ccc1N/N=C/c1cccc(c1O)O)N(=O)=O # Smarts: Unknown # Reference code: RUFSOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.43684320 48.58719498 48.23225385 O 36.82838841 49.89689819 46.53217565 O 33.29329680 49.63688629 51.60512257 N 36.22839594 49.61899700 47.60012958 C 34.60101562 50.22395188 49.29093139 H 34.84938959 49.28821291 49.78422401 O 34.04639149 55.56520673 45.23945158 C 35.95318322 53.50617970 44.50965364 H 36.69742715 52.77916328 44.15241284 C 35.74498346 54.69289176 43.72563934 C 34.80346666 55.67200464 44.11951042 C 36.29111561 56.03777820 41.77808145 H 36.86406276 56.19045722 40.86507263 C 36.48667485 54.89663789 42.53883669 H 37.21254985 54.14283616 42.23384916 O 33.70419973 57.76294694 43.72641389 H 33.30057147 57.44682570 44.55587108 C 34.61349921 56.82665340 43.33842632 C 35.35583354 57.00415079 42.17491224 H 35.19265370 57.90553855 41.58548379 H 34.30356226 54.69914538 45.66959706 N 35.28755816 53.28641521 45.61055879 N 35.55999824 52.13639045 46.27086266 H 36.25556901 51.45309839 45.92927061 N 32.98159241 50.70782131 51.07851355 C 34.93870572 51.79375767 47.42840616 C 35.24427315 50.56734884 48.10349842 C 33.65511822 51.07664833 49.82701725 C 33.33051627 52.28652145 49.19371011 H 32.58159251 52.93454587 49.64331126 C 33.96022409 52.63451871 48.02029330 H 33.71078554 53.57003940 47.52940828 NAME = C28H21NO2SSi:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C28H21NO2SSi/c32-22-29-33(25-17-9-3-10-18-25,26-19-11-4-12-20-26)30-27(23-13-5-1-6-14-23)21-28(31-33)24-15-7-2-8-16-24/h1-21H # SMILES : S=C=N[Si]1(O[C](C=C(O1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: FATWAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 19.45863154 41.04633626 30.93513426 O 19.20390915 39.26137328 30.15213994 O 20.30077735 40.23474660 32.24219172 C 20.08434521 38.33119167 30.16167099 C 21.12966891 38.31697412 31.11227561 H 21.90758632 37.56470848 31.05298249 C 21.14903327 39.22881631 32.15818880 C 19.95021372 37.27929533 29.13127899 C 20.58791616 36.03198235 29.24032464 H 21.18637741 35.79633187 30.11936046 C 20.43501931 35.07379118 28.24223988 H 20.92520020 34.10564420 28.34084612 C 19.65039248 35.35069014 27.11993484 H 19.53569584 34.60079574 26.33733725 C 19.01148245 36.58781897 27.00347762 H 18.40142298 36.80683455 26.12751191 C 19.15450037 37.54396378 28.00368956 H 18.66595577 38.51322066 27.92732570 C 20.46537205 41.45373889 29.39735170 C 21.83894721 41.73043147 29.48772313 H 22.32796187 41.75954316 30.46346679 C 20.61762549 41.73395516 26.98177892 H 20.13340680 41.74829649 26.00469230 C 19.86834137 41.45679438 28.12577421 H 18.80089335 41.24968127 28.02898650 C 17.58818915 41.22329475 30.97823705 C 16.71240674 40.13849497 31.15060796 H 17.11304817 39.13213590 31.26492648 C 15.32985418 40.32518550 31.17743492 H 14.67048594 39.47010715 31.32977767 C 14.79181589 41.60110679 31.00246408 C 15.64465691 42.69014974 30.81641421 C 17.02705534 42.50306146 30.81965657 C 22.11842628 39.16252192 33.26467886 C 22.37139011 40.32178559 34.01990832 H 21.84114368 41.24140381 33.78102636 C 23.30421578 40.29687947 35.05216422 H 23.49918166 41.20529501 35.62116890 C 23.98685486 39.11640046 35.35351808 H 24.71470858 39.09759712 36.16458274 C 23.73186265 37.95560522 34.61744718 H 24.25138641 37.02916608 34.86061151 C 22.80627200 37.97684180 33.57940859 H 22.59565679 37.06009634 33.03001616 N 19.82420204 42.61156509 31.79487574 C 22.59631861 41.98520242 28.34325985 H 23.66334341 42.19084199 28.43330642 C 21.98612663 41.99023526 27.08777385 H 22.57464351 42.19958148 26.19426302 H 15.23359282 43.69061601 30.67910937 H 17.68149455 43.36709575 30.70251094 C 20.43028982 43.40387731 32.45157605 S 21.22403455 44.47288090 33.32783774 NAME = C9H12N3OP:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H12N3OP/c10-4-1-7-14(13,8-2-5-11)9-3-6-12/h1-3,7-9H2 # SMILES : N#CCCP(=O)(CCC#N)CCC#N # Smarts: Unknown # Reference code: CETPOX01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.95890169 21.76184770 17.17836278 C 11.72043924 21.19230712 17.89867979 C 11.37582159 19.86539428 17.40282140 H 13.79837704 21.05969093 17.28230276 H 12.77308729 21.88801093 16.10199075 H 11.91138086 21.13714020 18.98055414 H 10.84591683 21.84702382 17.76762639 N 10.73148876 27.68108986 16.98221429 C 12.36680311 24.61577666 17.17904978 H 11.33915424 24.23905613 17.28151560 H 12.56999968 24.71507215 16.10299345 C 16.24808379 22.91662149 17.89882623 C 17.56903703 23.28118641 17.40133183 H 16.20077397 23.11243838 18.98018374 H 16.11916033 21.83141271 17.77091744 P 13.48724654 23.35962919 17.91397272 O 13.48839986 23.35953797 19.40990865 N 18.60773086 23.59206418 16.98372290 C 15.13458628 23.70141855 17.17689986 C 12.49133553 25.97225710 17.90104680 C 11.51783010 26.93573147 17.40178218 H 15.32183187 24.77993678 17.27817021 H 15.11812218 23.47480154 16.10108810 H 12.34363290 25.83383561 18.98220051 H 13.49664611 26.40122410 17.77455334 NAME = C31H36O9S2:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C31H36O9S2/c1-27-13-14-30(41-15-8-16-42-30)24(39-22(32)19-9-6-5-7-10-19)31(27)20(23(33)36-2)17-29(40-31)18-28(25(34)37-3,26(35)38-4)12-11-21(27)29/h5-7,9-10,17,21,24H,8,11-16,18H2,1-4H3/t21-,24-,27-,29+,31-/m1/s1 # SMILES : COC(=O)C1=C[C@]23O[C@]41[C@H](OC(=O)c1ccccc1)C1(SCCCS1)CC[C@@]4([C@H]3CCC(C2)(C(=O)OC)C(=O)OC)C # Smarts: Unknown # Reference code: FAZXUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.05562696 17.25485593 31.80888310 C 33.74808665 18.61857923 31.21578481 C 33.27946876 18.69711216 29.78190122 C 34.45031542 18.37160386 28.81044837 C 35.75999514 19.14488017 29.16058631 C 36.16095469 19.10512293 30.64777516 C 31.25208871 17.70979354 35.55651748 C 29.85844609 17.23221617 35.35159075 C 29.04068660 17.74213953 34.33271639 C 27.73872573 17.26728078 34.18837472 C 27.24858357 16.28582112 35.05327197 C 28.06246111 15.77787401 36.06946572 C 29.36320289 16.25038256 36.22002058 C 34.27987594 16.32243023 34.10857579 C 34.96732919 15.86020161 36.32553975 C 34.73977492 16.86033008 28.75885252 C 33.75989214 14.73700741 28.41902220 C 34.03903971 18.82407721 27.39546120 C 34.52135894 18.57801666 25.09436075 O 31.98372104 17.35884260 36.46253815 O 35.82063869 16.33932678 28.93324051 O 33.60506639 16.16918534 28.49339528 O 33.20575478 19.66549548 27.14201864 O 34.78480469 18.19102261 26.45906240 O 34.13136034 15.13410006 33.89033967 O 34.75109252 16.82607281 35.27833806 H 34.37219348 16.35916026 31.28262030 H 32.43527007 18.02468099 29.59060767 H 32.94032259 19.72044401 29.57472559 H 36.56851019 18.74738584 28.53581772 H 36.48650445 18.09371728 30.92802844 H 29.43147927 18.50943905 33.66760222 H 27.10257531 17.66499990 33.39779392 H 26.22955589 15.91630993 34.93606800 H 27.68016090 15.01280448 36.74495300 H 30.01515261 15.87218858 37.00622363 H 34.01157516 15.41225492 36.62144564 H 32.76749386 14.35066268 28.17279298 H 34.48687328 14.46988549 27.64255093 H 34.09906978 14.33621118 29.38239139 H 35.19941923 17.97363549 24.48621310 H 33.47653143 18.37140685 24.83269840 H 34.72242386 19.64683995 24.95243040 C 32.75772816 20.72712578 34.96360369 C 32.89962800 19.21871458 34.65033802 C 33.63746532 18.87957540 33.35640469 C 34.96127052 19.56113133 31.46468447 C 34.95975523 19.71965184 33.02151313 C 34.70669907 21.19608286 33.39356928 C 34.14458084 21.37941385 34.80070905 C 31.29375426 23.12258092 34.56754539 C 30.84935050 23.14127744 36.02691719 C 31.89396548 22.55797157 36.97379025 O 31.60584530 18.59430974 34.58099300 O 32.81718037 19.13777361 32.19134053 S 31.48158112 21.45967920 33.84582031 S 32.22040984 20.78171346 36.73588474 H 33.46125848 18.76844254 35.48351949 H 35.60479525 20.19614959 28.87120555 H 34.64366665 20.53255806 31.05193975 H 33.98945444 21.63234996 32.68415068 H 35.64730624 21.75914360 33.29073876 H 34.08098687 22.44986927 35.03788636 H 34.81026156 20.94346894 35.56176518 H 30.53407812 23.58483085 33.92281666 H 32.22064686 23.70149179 34.43101230 H 29.90356797 22.59063418 36.13308672 H 30.66007485 24.18779898 36.32115256 H 32.83630185 23.12435691 36.91785303 H 31.55115030 22.61118363 38.01584668 H 36.47222118 18.17816779 33.43305896 H 35.39253865 16.42692999 37.15810198 H 35.65728755 15.07582529 35.99208724 C 36.23050921 19.21079801 33.70805563 H 37.02640622 19.76885478 30.79161618 H 37.08473862 19.84000366 33.42098633 H 36.14721448 19.24433134 34.80159019 NAME = C14H12:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C14H12/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2 # SMILES : c1ccc2c(c1)c1ccccc1CC2 # Smarts: Unknown # Reference code: FIXVIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 62.33017929 73.74082831 56.81567591 C 62.84162076 74.81269945 57.54897532 C 63.41619111 72.16856400 58.32717695 H 62.18501190 71.60656390 56.64132496 H 61.70042946 73.92216307 55.94472286 H 62.62105878 75.83805906 57.25242657 H 63.43306720 69.86796332 56.82156156 H 63.22969515 71.95594503 61.43644793 C 63.62389993 74.56298164 58.67665877 C 63.91484103 73.25751764 59.07818499 C 64.75655235 72.97321573 60.29621748 C 63.69495631 69.70234862 57.86636337 C 63.99347616 68.41148858 58.29505116 C 64.36464093 68.18704995 59.62172494 C 64.14765831 70.56304730 60.08690320 C 63.75115871 70.79283277 58.74956608 H 64.01453560 75.39730726 59.26225838 H 65.80212649 72.79418075 59.98786388 H 63.94739619 67.58163931 57.58988984 H 64.60414813 67.18032311 59.96391021 C 64.44472910 69.26408278 60.50465511 C 64.23304962 71.73642063 61.02967197 H 64.76869168 73.84861957 60.95999791 H 64.74861274 69.09638604 61.53962388 H 64.87342057 71.48675485 61.88680391 NAME = C21H28N2O3:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H28N2O3/c1-3-13-11-23-15(12-24)10-17-16-6-4-5-7-18(16)22-21(17)19(23)8-14(13)9-20(25)26-2/h4-7,13-15,19,22,24H,3,8-12H2,1-2H3/t13-,14+,15-,19-/m0/s1 # SMILES : COC(=O)C[C@H]1C[C@@H]2N(C[C@@H]1CC)[C@H](CO)Cc1c2[nH]c2c1cccc2 # Smarts: Unknown # Reference code: FONXIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.56230869 32.46145910 17.58520216 H 30.56311520 32.63395568 16.49720731 H 29.50510827 32.40142506 17.88138314 C 31.17611832 33.70437901 18.19327598 C 30.73011088 35.92739766 18.86934100 H 31.18030344 35.79057816 19.86034568 H 29.85610556 36.58131296 18.93191667 H 31.48244972 36.35173693 18.19295716 O 30.23526964 34.67292001 18.35811478 C 31.70848906 27.15583361 19.61597584 H 32.82155252 27.10091850 19.69018231 C 31.13503358 26.94994713 21.02994121 H 30.05030367 26.77454273 20.95582061 H 31.58070166 26.03988402 21.46328907 C 31.44673571 28.13911897 21.87146362 C 31.82701306 29.32683201 21.30101548 C 31.32468830 25.98935414 18.70731966 H 31.88154154 26.03959793 17.75542707 H 31.64704486 25.06739130 19.22285735 N 31.29944816 28.47633904 19.10257829 O 29.91246327 25.97795583 18.47371004 H 29.69413010 25.15759873 18.00811440 C 31.48212769 28.32122638 23.29360686 C 31.20736525 27.49724008 24.39737396 H 30.87969660 26.46757227 24.24967317 C 31.35598522 28.01457107 25.68009099 H 31.14448770 27.38457246 26.54401298 C 31.77508962 29.34368389 25.88556632 H 31.88163034 29.72067202 26.90246321 C 32.05635569 30.18584205 24.81212834 C 31.90676770 29.66451529 23.52587851 C 31.23200269 30.90058035 19.43992007 H 31.70274911 31.73562484 19.97928485 C 31.31226336 31.17016202 17.93346146 H 32.37493760 31.31869359 17.67201912 C 30.79347493 29.94564572 17.15293758 H 29.71264535 29.84060376 17.35929205 C 31.46555208 28.66380776 17.66820087 H 30.99969304 27.81370226 17.16198332 H 32.54358020 28.68090974 17.37196875 C 31.91911068 29.58909298 19.83452903 H 33.00028763 29.67587746 19.55105293 C 30.98972519 30.07838303 15.63231438 H 30.53235050 31.01847644 15.29061871 H 32.06764875 30.17470182 15.41802680 C 30.39803972 28.93540054 14.80217389 H 30.91612312 27.98230114 14.97177149 H 30.46983153 29.15563826 13.72870693 H 29.33547546 28.78067976 15.03943345 N 32.10980195 30.25096615 22.29215590 H 32.40582050 31.20539022 22.14084103 O 32.34757629 33.85676382 18.47816482 H 32.38163364 31.21404800 24.97450514 NAME = C25H30ClN5:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C25H30ClN5/c1-15(2)31-14-27-21-22(29-24(26)30-23(21)31)28-20-5-3-16(4-6-20)10-25-11-17-7-18(12-25)9-19(8-17)13-25/h3-6,14-15,17-19H,7-13H2,1-2H3,(H,28,29,30)/t17-,18+,19-,25+ # SMILES : CC(n1cnc2c1[N]C(=N[C]2Nc1ccc(cc1)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Cl)C # Smarts: Unknown # Reference code: FOVNOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.41006798 43.02005109 28.60735247 H 32.32267369 44.33145811 29.08755342 C 34.15084746 46.40028097 28.94113283 H 33.10989784 46.76162641 28.94354558 C 33.91134015 43.92646636 30.52434518 H 33.30732135 43.20730986 31.09941996 C 34.68499156 46.31204219 30.38187294 H 34.63877963 47.30510583 30.85597517 C 33.83204029 45.31390904 31.18512243 H 32.78552091 45.65629575 31.22668529 H 34.19131087 45.25955905 32.22549785 N 39.52966611 34.49543896 26.22463620 C 39.64594271 33.02916111 26.27614080 H 39.47228282 32.79246753 27.33573625 C 41.05681375 32.57999570 25.89112679 H 41.80969158 33.07852433 26.51386736 H 41.27848422 32.80012148 24.83752258 H 41.15623860 31.49626235 26.03311956 C 38.55222377 32.36784304 25.43467834 H 37.55851722 32.71411274 25.74422727 H 38.59044217 31.27798603 25.55872361 H 38.67784124 32.58824093 24.36537606 N 38.87847499 38.92720991 27.27623378 H 39.08374539 39.01353240 26.28380463 N 38.66336483 37.29825412 28.98635082 N 38.97927347 34.94038603 28.56363631 N 39.49972278 36.61833239 25.43655168 C 34.22978611 45.01261250 28.28081978 H 33.85382752 45.07245789 27.24733243 H 34.74025748 47.12979188 28.36233536 C 35.69209053 44.53289981 28.26045507 H 36.30984274 45.22922363 27.66796497 H 35.75633713 43.55172899 27.76524452 C 38.06699053 42.67012416 29.09138069 C 38.37603600 42.54329009 27.72891903 H 38.41615460 43.43419682 27.10071744 C 38.63821738 41.30413361 27.15835353 H 38.87736505 41.23638495 26.09495662 C 38.60413363 40.13518309 27.93716671 C 38.31393689 40.24121707 29.30612576 C 38.90969532 37.63720515 27.70725477 C 38.71559670 36.00510552 29.31207585 C 39.22101500 35.30688640 27.29455441 C 39.20933264 36.60888797 26.78327013 C 39.68266277 35.34332966 25.14474552 H 39.93138243 34.96661837 24.15742274 Cl 38.38168478 35.66830119 30.99594409 C 36.25381342 44.43493199 29.69576546 C 35.37461172 43.44997091 30.49726666 H 35.76213380 43.36124221 31.52636870 H 35.43195204 42.44590831 30.04965403 C 36.14468368 45.82838862 30.35488378 H 36.77166273 46.54728672 29.80097318 H 36.54758636 45.78241994 31.38061240 C 37.74673878 44.01029690 29.70173177 H 38.31804257 44.79323439 29.17687973 H 38.09279996 44.02316206 30.74796178 H 38.29700683 39.34812036 29.92276428 C 38.05523078 41.49548732 29.85513849 H 37.84011171 41.55733225 30.92301043 NAME = C22H20O6:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H20O6/c1-3-27-21(25)17(19(23)15-11-7-5-8-12-15)18(22(26)28-4-2)20(24)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/b18-17+ # SMILES : CCOC(=O)/C(=C(\C(=O)c1ccccc1)/C(=O)OCC)/C(=O)c1ccccc1 # Smarts: Unknown # Reference code: FUJQUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.62179740 16.95014469 29.86503135 C 33.10203148 17.02085365 29.65708229 C 29.74528816 15.47897516 29.74072336 H 29.19921981 16.40306521 29.51367881 H 29.50079776 14.71479502 28.99387641 C 29.46863576 14.99626452 31.15306984 H 28.40475512 14.74104298 31.25219011 H 30.05930050 14.10048342 31.38325193 H 29.70149380 15.77514786 31.88930689 C 31.68223498 22.68394859 28.75334650 H 31.30638292 23.56151801 28.22690805 C 32.17540640 21.59580561 28.03008659 H 32.18335464 21.62131065 26.94066582 C 32.65378203 20.47353002 28.70288329 H 33.03016499 19.62073682 28.13764023 O 30.93067500 17.86099025 30.27957493 O 33.18765569 19.19207469 32.07229529 C 32.64207465 20.43505011 30.10411560 C 32.14576930 21.53050594 30.82521200 H 32.14422192 21.47810438 31.91338114 C 31.66736446 22.64921815 30.15182712 H 31.27960158 23.49902480 30.71352896 C 33.15498582 19.25914340 30.85093449 O 35.95253130 17.26941703 29.45265231 O 33.69555065 15.93833332 27.65993109 C 34.24113145 14.69535697 29.62811023 C 34.73743635 13.59990125 28.90701332 H 34.73898363 13.65230317 27.81884419 C 35.21584101 12.48118866 29.58039767 H 35.60360371 11.63138216 29.01869549 C 33.72822017 15.87126393 28.88129186 C 35.20097151 12.44645802 30.97887830 H 35.57682284 11.56888799 31.50531629 C 34.70779974 13.53460051 31.70213870 H 34.69985170 13.50909503 32.79155946 C 34.22942406 14.65687640 31.02934253 H 33.85304165 15.50966957 31.59458600 C 37.41456900 20.13414335 28.57915495 H 38.47844947 20.38936524 28.48003392 H 36.82390376 21.02992411 28.34897279 H 37.18171078 19.35525959 27.84291838 O 35.71737095 19.41070861 30.19091486 C 35.26140869 18.18026253 29.86719557 C 33.78117461 18.10955342 30.07514448 C 37.13791721 19.65143317 29.99150169 H 37.68398589 18.72734340 30.21854656 H 37.38240743 20.41561368 30.73834834 NAME = C24H28N2O6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C24H28N2O6/c1-23(2)29-17-11-7-13-5-9-15(25(27)19(13)21(17)31-23)16-10-6-14-8-12-18-22(20(14)26(16)28)32-24(3,4)30-18/h5-6,9-10,17-18,21-22H,7-8,11-12H2,1-4H3/t17-,18-,21-,22-/m0/s1 # SMILES : CC1(C)O[C@H]2[C@@H](O1)CCc1c2[n+]([O-])c(cc1)c1ccc2c([n+]1[O-])[C@H]1OC(O[C@H]1CC2)(C)C # Smarts: Unknown # Reference code: FUMLEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.25508875 72.05193873 59.37846770 C 54.52117682 72.10180728 57.24975070 H 54.73075449 71.01916611 57.18067513 H 52.42524981 71.49599912 56.92448150 C 55.12622568 72.10645668 53.97727775 H 55.14922378 71.06212774 54.31073875 H 44.69634372 71.53376956 56.89471277 H 46.55703817 72.01296566 58.21208476 C 44.17616923 71.34099296 60.01859369 H 44.79471178 70.69762910 59.38000925 H 43.17139928 70.90368337 60.07400948 H 44.61777062 71.34802064 61.02269509 N 51.09897238 73.73812185 57.14595244 O 50.50783615 72.94829580 56.34540916 C 50.40709760 74.79745723 57.71489883 C 51.05902840 75.67794011 58.56427966 H 50.48055766 76.49643829 58.98995573 C 52.39340422 75.48685133 58.90334009 H 52.88972737 76.15657405 59.60444944 C 53.08520195 74.39992585 58.35844445 C 54.51583441 74.11442820 58.73814396 H 54.70178319 74.49099305 59.75314421 H 55.19134536 74.66685340 58.06573715 C 54.84158352 72.62316359 58.64190574 H 55.90272588 72.44325558 58.86243181 O 55.31824244 72.81587671 56.29845488 C 53.08118524 72.36682135 56.78584137 O 53.22930539 72.53388619 55.36764476 C 52.43865539 73.55278643 57.45909632 C 54.56140769 72.98890660 55.08630690 H 56.14486227 72.42211196 53.71929013 H 54.49632476 72.17351169 53.08150047 C 54.56677758 74.47347762 54.72836722 H 54.11099512 75.05716253 55.53700584 H 53.99336592 74.64179371 53.80845182 H 55.59473283 74.82582259 54.57383163 N 48.13403181 73.95403041 57.86122898 O 48.58561614 73.05835356 58.64243402 C 48.98900498 74.92114183 57.34921510 C 48.48815150 75.95515614 56.57392391 H 49.19296065 76.69859399 56.20445871 C 47.13719512 76.01851350 56.24527294 H 46.75317317 76.82077906 55.61677468 C 46.28652294 75.01355941 56.70972401 C 44.82761291 74.94455285 56.34556315 H 44.62435412 75.61094204 55.49701343 H 44.20964524 75.29696423 57.18750457 C 44.44617445 73.49708302 56.01759662 H 45.05815653 73.13524341 55.17725138 C 44.65872208 72.58660974 57.22148083 O 43.56982111 72.77439891 58.13310500 C 45.93267703 72.90738102 58.07082024 O 45.40333432 73.34371038 59.33978151 C 46.79340160 73.99340282 57.51198763 C 44.10106881 72.76964981 59.46581084 C 43.25478770 73.69292551 60.32346884 H 43.24248777 74.69444275 59.87870124 H 43.67093583 73.75601208 61.33593957 H 42.22729520 73.31518670 60.38761805 NAME = C21H32O3(3):GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C21H32O3/c1-18-10-6-15-19(2)8-5-9-20(3,17(22)23-4)14(19)7-11-21(15)16(18)13(18)12-24-21/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16+,18-,19-,20+,21-/m0/s1 # SMILES : COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@]13[C@@H]2CC[C@@]2([C@H]3[C@@H]2CO1)C)C # Smarts: Unknown # Reference code: FUXYUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.91966463 25.44997168 31.94451684 C 28.86281483 26.37710731 32.95664596 O 30.25539124 24.57803210 31.42155458 H 28.41088181 26.18088117 31.97752498 H 28.64676814 25.51011182 33.59197291 H 30.09726579 25.24329028 35.42698025 C 30.42822332 29.17650498 32.86616892 C 30.65327692 27.92350444 32.01868690 H 30.70119473 30.06338341 32.27477871 H 29.35911386 29.29553322 33.09941126 H 31.69907458 27.91144913 31.67720323 H 30.02380786 27.94840598 31.11600302 H 28.36855689 27.24793349 33.39599509 C 29.58609228 28.03218334 35.68251446 H 28.85063358 28.44297603 34.98201089 H 29.62228855 28.71310497 36.54260679 H 29.20600536 27.07714063 36.05683998 C 32.85453604 24.46554768 31.00767693 O 32.27508901 25.51200496 31.80693465 H 33.93031069 24.66357491 31.00238828 H 32.45326669 24.48811830 29.98669947 H 32.64600085 23.48171625 31.44687567 C 31.18031804 26.63963952 34.14054709 C 31.08101014 25.33753465 34.94503544 C 32.17547180 25.28796452 36.00983106 C 32.11504978 26.50526633 36.93964712 C 33.25935895 26.51984150 37.93909168 C 32.66592066 26.28367470 39.30480627 C 31.20623544 25.98261101 39.07426548 O 30.90306877 26.42937452 37.74856174 H 31.17853264 24.46810094 34.27708938 H 33.16251743 25.26086495 35.51906643 H 32.09777086 24.37464237 36.61902139 H 34.22249963 26.10695289 37.63998949 H 33.20400120 25.70803415 40.05766305 H 31.01846739 24.89783090 39.18342607 H 30.52057699 26.51287884 39.75584907 H 32.32699499 29.15622648 33.88586116 H 32.23163380 26.71191128 33.81208664 C 31.25567623 29.14780989 34.15337726 C 32.10141842 27.82760076 36.13201426 C 30.98250150 27.90559583 35.03807261 C 32.20517059 29.07620151 37.05577421 C 32.21351199 28.78539122 38.56833780 C 33.18442008 27.66121207 38.92967772 C 34.48043549 28.10353383 39.57510466 H 31.07433948 30.06784171 34.72841445 H 33.04168702 27.78154802 35.55505924 H 31.38657507 29.77765830 36.84484879 H 33.12739170 29.61842545 36.80109829 H 31.19587147 28.55532047 38.90897059 H 32.51242787 29.69907131 39.10265718 H 35.16408349 27.25864551 39.73854018 H 34.29556930 28.57806072 40.55040967 H 35.00357325 28.83552368 38.94111889 NAME = C27H27N7O9(2):GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C27H27N7O9/c35-25(19-7-1-4-10-22(19)32(38)39)28-13-16-31(17-14-29-26(36)20-8-2-5-11-23(20)33(40)41)18-15-30-27(37)21-9-3-6-12-24(21)34(42)43/h1-12H,13-18H2,(H,28,35)(H,29,36)(H,30,37) # SMILES : O=C(c1ccccc1N(=O)=O)NCCN(CCNC(=O)c1ccccc1N(=O)=O)CCNC(=O)c1ccccc1N(=O)=O # Smarts: Unknown # Reference code: GADGUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 135, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.82652656 33.49648730 32.62603765 C 36.09169013 37.67838997 33.00258081 C 36.81881838 33.92966615 31.76442044 C 38.48685798 37.14347199 31.71612352 C 36.14818279 37.72698456 31.61658124 C 35.55716304 34.24882123 32.26402408 C 37.35559012 37.45592223 30.97131594 H 39.41783143 36.87441955 31.22016691 H 38.80267136 33.22384566 32.22756809 H 34.33890998 34.39414537 34.05642690 H 35.16012218 37.84420695 33.53899934 H 37.02124671 34.01094931 30.69712278 H 34.76775242 34.58909617 31.59539254 H 37.41417359 37.47328472 29.88355016 H 35.25092239 37.96051806 31.04527170 O 38.37941609 31.88763340 35.69343865 O 38.90580459 36.49126703 40.52626248 N 39.90313880 33.31438406 34.74204350 O 40.40829917 35.77260164 33.24855226 O 36.88139178 34.21911409 36.67083815 N 39.27480266 34.33092557 39.86668392 N 40.85226307 35.31322130 36.56167975 O 39.07296664 34.90587426 43.14892796 O 36.02272821 36.96962239 35.64902512 O 37.53695069 35.73668432 44.46689542 N 36.03059410 33.73392629 35.92455379 N 40.34532628 37.56915141 34.66221471 N 37.05954463 37.45657310 35.20957001 O 34.93396841 33.30509965 36.27989707 O 37.92182238 38.01170295 35.90210894 C 37.60579062 33.38799368 34.00346821 C 39.81731802 36.75137954 33.73067671 C 38.65996605 32.79430897 34.90757285 C 39.87653122 34.98796886 37.58753536 C 38.56117410 35.31269181 40.48521160 N 37.91208779 35.22202560 43.41160741 C 41.48202665 36.61385376 36.66989102 C 36.33024757 33.72761094 34.47587696 C 40.98137891 32.98922080 35.65801779 C 38.48306907 37.15081226 33.12098901 C 40.40012511 34.63922243 38.99946098 C 36.88091907 34.92930554 42.39148438 C 41.73206402 34.24569368 36.11416078 C 36.22096068 34.51736712 40.12481001 C 37.25079344 37.42387322 33.74038618 C 41.62356873 37.31605979 35.30569184 C 37.22568237 34.86733620 41.03611157 C 35.58791491 34.67290337 42.83963082 C 34.92538881 34.23670712 40.56105508 C 34.60627958 34.31710757 41.91732875 H 40.53443719 32.44343589 36.50005588 H 36.45212448 34.48111708 39.05936591 H 39.19299144 35.84311700 37.68089647 H 40.86182489 37.23962329 37.32768841 H 41.07370662 33.77161400 38.98088999 H 40.94185005 35.48425327 39.44367857 H 42.49041031 36.57921564 37.13491638 H 38.86633226 33.40408588 39.82314604 H 39.25861046 34.15197185 37.23686979 H 40.01932743 34.15116811 34.16142445 H 33.59596469 34.09911150 42.26124091 H 39.70278871 38.23031849 35.09490546 H 35.37771406 34.74098416 43.90481989 H 34.16641502 33.95935200 39.82990525 H 42.47668142 33.93264008 36.87910882 H 41.70659606 32.30363146 35.19032568 H 42.31378739 34.63221937 35.26385444 H 42.13942962 38.27701010 35.44565239 H 42.22148048 36.71254576 34.61214718 NAME = C20H32O5:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C20H32O5/c1-23-14-25-13-19-9-5-3-7-15(19)16-8-4-6-10-20(16,17(21)11-19)12-18(22)24-2/h15-16H,3-14H2,1-2H3/t15-,16+,19-,20-/m1/s1 # SMILES : COCOC[C@@]12CCCC[C@@H]2[C@H]2[C@@](C(=O)C1)(CCCC2)CC(=O)OC # Smarts: Unknown # Reference code: GEGXEV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.45151124 42.63721055 44.72984194 H 20.77406301 42.07884514 48.19312523 H 21.43615438 40.82717461 47.09433299 H 20.10971090 41.89484171 46.53782398 C 28.84114164 40.28321666 42.07598341 O 27.98056770 40.38996961 41.22514707 O 30.17297885 40.30317630 41.80538726 C 30.50628586 40.48686241 40.41331157 H 31.59882386 40.48571498 40.37287148 H 30.10547616 41.43946887 40.04560412 H 30.09551143 39.67021478 39.80698088 C 27.46496990 42.32502246 46.57876677 C 28.62083132 43.31231457 46.42355363 C 28.74684243 43.74281719 44.96399312 C 28.97252108 42.53150723 44.05920626 C 27.94881782 41.38461842 44.20974997 C 28.57728902 40.11468845 43.55518121 C 26.60714142 41.72662491 43.52138227 O 26.40877509 42.81123746 43.00071068 C 25.52317110 40.67081184 43.61300337 C 25.17956282 40.32922403 45.08536581 C 24.38078359 41.51268633 45.67168177 O 23.06979560 41.51793227 45.09198218 C 22.34386732 42.68959832 45.37753027 O 21.97481770 42.82541012 46.73236303 C 24.31793101 39.04352294 45.13379710 C 24.03545668 38.56483700 46.56185088 C 25.32901336 38.34892242 47.35593571 C 26.24222083 39.57997260 47.30709155 C 26.50167023 40.01924981 45.85633566 C 27.64099770 41.05980495 45.71713247 H 27.36320078 42.02123887 47.63021603 H 26.53396921 42.84936332 46.32161398 H 28.45697850 44.18390207 47.07424475 H 29.56211283 42.84293995 46.75982352 H 29.58184960 44.44742663 44.83533943 H 27.83508308 44.27384784 44.65331655 H 28.98357986 42.85068019 43.00726900 H 29.97129085 42.11663465 44.27475824 H 27.91392089 39.24702810 43.65509004 H 29.51344687 39.88529545 44.07936482 H 24.63599439 41.04176126 43.08632542 H 25.86059485 39.76216551 43.09291394 H 24.86618774 42.47197953 45.42795273 H 24.30366045 41.45217763 46.76756212 H 22.94170491 43.58843363 45.15133376 H 24.86521925 38.25608240 44.58847601 H 23.37849193 39.21081675 44.59227819 H 23.39894895 39.29904368 47.08151521 H 23.45300521 37.63216053 46.52826439 H 25.10009572 38.08671620 48.39954961 H 25.87133535 37.48639156 46.93172977 H 25.79297861 40.39588375 47.89339491 H 27.20500468 39.35297607 47.79223941 H 26.87873348 39.10839268 45.35731422 H 28.55137437 40.56104092 46.10251344 NAME = C24H26NOP:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C24H26NOP/c1-23(2)21-17-11-12-18-22(21)24(3,4)25(23)27(26,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-18H,1-4H3 # SMILES : O=P(N1C(C)(C)c2c(C1(C)C)cccc2)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GEJBUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.95327443 31.68709461 33.76956721 C 12.10067024 33.10967473 40.59244481 C 10.36659864 32.79609339 42.76891890 H 9.69026468 32.67025057 43.61450263 N 12.77120902 32.22862202 37.97701800 C 12.28293136 30.82275844 38.20792817 C 12.36552832 30.25122561 36.80583933 C 12.64541606 31.23591341 35.86648952 C 12.78771323 32.59639076 36.50958068 C 12.17355832 28.92704206 36.41120818 H 11.95147182 28.14910703 37.14311087 C 12.27198663 28.60162043 35.05739366 H 12.13043299 27.56973885 34.73633196 C 12.55216268 29.59301217 34.11152207 C 12.73756454 30.91728729 34.51142990 C 10.81476795 30.76386551 38.69266998 H 10.71880168 31.07689517 39.73768504 H 10.43929385 29.73472529 38.61154177 H 10.17762319 31.40782310 38.07564970 H 12.76425640 29.00263927 39.27943123 H 10.64169878 33.00350206 36.41313477 O 12.93862508 34.79979535 38.60969553 C 9.95493603 33.51884539 41.64562086 H 8.95925457 33.96138911 41.61521027 C 10.81839573 33.67855116 40.56447048 H 10.51216541 34.25153169 39.68901626 C 11.58420616 33.48756358 36.12864954 H 11.56487928 33.65182812 35.04224028 H 11.65845490 34.45498330 36.63734610 C 14.10258428 33.27243356 36.08624628 H 14.07184144 33.49668035 35.01147762 C 12.51559525 32.40802766 41.73056217 H 13.52217471 31.99250943 41.77942507 C 11.64907164 32.24776479 42.81330473 H 11.97921215 31.69855902 43.69511537 C 14.86211740 33.19455113 39.69446077 C 15.76272208 32.29846365 39.10998245 H 15.42495989 31.64545137 38.30754470 C 17.09038666 32.24469450 39.53801368 H 17.78235325 31.54425633 39.06999207 C 17.52939458 33.08576759 40.56041933 H 18.56518158 33.04241742 40.89742534 C 13.17338308 30.01559863 39.16638065 H 14.19489083 29.92606595 38.78235630 H 13.20847621 30.46088076 40.16629651 H 14.96013938 32.61420111 36.26881187 P 13.14052450 33.40975092 39.12225322 C 16.63952383 33.98976003 41.14723184 H 16.98015348 34.65586878 41.94005859 C 15.31693564 34.04810923 40.71408088 H 14.63045087 34.76784430 41.16116948 H 14.24817732 34.21655611 36.62336543 NAME = C16H8F6N2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H8F6N2/c17-9-8-10(18)14(22)16(23-6-7-4-2-1-3-5-7)24-15(8)13(21)12(20)11(9)19/h1-5H,6H2,(H,23,24) # SMILES : Fc1c(F)c(F)c2c(c1F)nc(c(c2F)F)NCc1ccccc1 # Smarts: Unknown # Reference code: AFOZUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.65222368 50.13724885 44.71746014 F 46.97449099 50.98149451 48.55656789 F 47.17191608 52.92871627 50.39165382 N 50.24172640 50.84676649 45.13680049 C 49.74102907 51.47781669 46.23505532 C 48.57725433 50.93540560 46.86283359 C 48.06530680 51.51434315 47.99183396 C 48.24991669 53.34825367 49.70455814 C 48.92030229 54.46747955 50.16061184 C 48.68763594 52.66631315 48.54880856 C 50.14114110 54.55227388 42.50783989 H 49.99455932 55.61062871 42.72406885 C 50.63098075 53.70462941 43.50140453 H 50.86098015 54.09215153 44.49409379 F 48.50552483 55.11650812 51.25824585 F 50.68387480 56.02946486 49.92756986 F 51.58083420 54.76907804 47.69600049 N 50.34015756 52.55493373 46.72026507 C 51.32028764 51.40869840 44.32274501 H 51.86914730 50.56625101 43.88052653 H 51.99682565 51.93460214 45.00598278 C 50.05297035 54.94060377 49.46865563 C 50.50243205 54.29151434 48.33509089 C 49.84589444 53.13760682 47.83744051 C 50.82878262 52.34252837 43.23601982 C 50.53487459 51.85033594 41.95858416 H 50.69949439 50.79367437 41.73652516 C 50.04470619 52.69737783 40.96376858 H 49.82471058 52.30147612 39.97225118 C 49.84466863 54.05115282 41.23835940 H 49.46462869 54.71583633 40.46267875 NAME = C26H28O6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C26H28O6/c1-14(2)13-30-19-11-18(25-31-15(3)12-26(4,5)32-25)24(29-6)21-20(19)22(27)16-9-7-8-10-17(16)23(21)28/h7-11,15,25H,1,12-13H2,2-6H3/t15-,25-/m1/s1 # SMILES : COc1c(cc(c2c1C(=O)c1ccccc1C2=O)OCC(=C)C)[C@@H]1O[C@H](C)CC(O1)(C)C # Smarts: Unknown # Reference code: GODVIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.97428588 50.18877604 40.70020714 H 34.14121369 51.20339144 39.82665195 C 34.50305671 51.10641519 41.93731411 H 33.93955171 50.92492861 42.87461773 H 31.41329703 51.71851348 39.05861969 H 30.78861885 51.29501989 41.50972144 C 35.60056858 50.06789012 41.80448834 H 36.27152282 50.10323356 42.67205735 H 36.19565937 50.25077885 40.89980874 H 35.17006615 49.05970933 41.73991538 O 35.08969857 54.18764633 44.73096933 O 36.00985842 57.61571727 40.47845133 O 37.11514992 59.29274990 42.11083269 C 35.36575113 55.05850338 43.71108265 C 34.88939656 54.72187900 42.43128153 C 35.09559420 55.57172550 41.35693646 H 34.71807852 55.26057007 40.38741545 C 35.76316020 56.79249643 41.51794524 C 36.17508549 57.20187021 42.81481606 C 35.98364406 56.31496658 43.91387590 C 36.74204594 58.56297674 43.02805109 C 36.80854300 59.05834730 44.43323988 H 36.41337682 52.65167735 44.21788128 O 35.14076313 52.39341706 42.04638378 C 34.16463333 53.41371234 42.22748094 H 33.57476871 53.17445943 43.13208029 O 33.31909345 53.53294444 41.10296025 C 32.56504123 52.32449648 40.79646932 C 31.97434201 52.59229558 39.41572146 H 32.77439479 52.81109952 38.69715538 H 31.29322212 53.45267775 39.44981601 C 31.43994980 52.12208986 41.82264607 H 30.83227935 53.03306803 41.89297612 H 31.81245674 51.88390197 42.82665700 C 35.45830661 57.29805527 39.18801008 H 34.35962302 57.20766036 39.28011033 H 35.85878877 56.33982967 38.82198128 C 35.81435421 58.41809122 38.24861665 C 36.34991407 58.13999764 37.05424997 H 36.56769930 58.92659370 36.33159008 H 36.58507317 57.11709390 36.75777130 C 35.50482151 59.80799713 38.72179559 H 35.74526893 60.55306291 37.95470954 H 36.07484234 60.03480307 39.63376087 H 34.43964869 59.90713833 38.98437812 O 36.50508242 55.94769461 46.22378956 C 36.62397943 58.18810389 45.51618017 C 36.38243345 56.73874683 45.29057577 C 36.14199177 53.26925172 45.08582407 H 35.72505983 52.63947587 45.87881359 H 37.01304057 53.81033028 45.47518767 C 37.09464452 60.40938257 44.66778902 H 37.25526219 61.05920527 43.80852551 C 37.16724405 60.88962521 45.97081020 H 37.37446241 61.94457693 46.15102319 C 36.97976468 60.01936840 47.05330594 H 37.04025033 60.39864924 48.07344676 C 36.72346188 58.67166050 46.82759678 H 36.59595408 57.96884776 47.64989863 NAME = C11H8BrNO4S2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H8BrNO4S2/c12-9-5-6-10(18-9)19(16,17)13-8-4-2-1-3-7(8)11(14)15/h1-6,13H,(H,14,15) # SMILES : Brc1ccc(s1)S(=O)(=O)Nc1ccccc1C(=O)O # Smarts: Unknown # Reference code: CEXQOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.01599184 50.51691832 62.87582303 S 39.62115347 52.01855934 67.22007618 S 38.05375646 52.67564902 64.70349500 O 42.33314884 52.11769263 64.29804317 O 39.35779836 51.25274950 68.41675701 N 40.97726402 51.39190656 66.45859975 C 42.39899429 50.92157308 64.01672080 C 41.84833348 49.81495010 64.81854387 C 41.12613139 50.07403378 66.01870006 C 40.60354715 48.98872396 66.74256844 H 40.07802888 49.18281616 67.67416400 C 40.78097389 47.68800817 66.28940267 H 40.36851388 46.86456855 66.87266691 C 41.49339157 47.42489008 65.11465030 H 41.63694208 46.40185742 64.77101102 C 42.02360858 48.48482277 64.39509855 H 42.58408368 48.30200245 63.48119876 C 38.29702103 51.69528094 66.10940793 C 37.42796637 50.62592795 66.15333817 H 37.43001419 49.90250009 66.96442261 C 36.54473221 50.59515749 65.04687637 H 35.77052388 49.84869483 64.89154477 C 36.77783802 51.64061169 64.18203460 H 41.41491560 52.07495230 65.81563515 O 39.86614212 53.44072625 67.24977268 H 43.33149310 51.33611571 62.44844292 NAME = C16H10ClNO4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H10ClNO4/c17-13-14(20)9-3-1-2-4-10(9)16(21)15(13)18-11-6-5-8(19)7-12(11)22-16/h1-7,18-19,21H/t16-/m1/s1 # SMILES : Oc1ccc2c(c1)O[C@]1(C(=C(Cl)C(=O)c3c1cccc3)N2)O # Smarts: Unknown # Reference code: AGANAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.27632781 18.92570566 19.64371036 H 46.96130852 18.47474619 18.92619859 C 45.98097040 18.27142899 20.83959713 H 46.44619038 17.31064574 21.05884043 C 44.47731979 20.05927288 21.45102167 H 47.49051654 18.73353196 15.12906303 C 45.67394084 20.15335921 19.35114432 C 45.08627663 18.84360369 21.74756784 H 44.85761754 18.33371818 22.68322719 H 43.76382350 20.52506519 22.12983234 O 43.26085701 22.50029936 20.77334046 O 47.34350574 21.56584286 18.32407078 H 47.87988348 20.99036798 18.89562555 C 44.76058850 20.72179242 20.25088756 C 44.03056671 21.99827304 19.95201788 C 44.23887599 22.54120372 18.62140131 C 45.13721864 22.02507043 17.72673764 N 45.31297499 22.49614993 16.46938500 H 44.76253505 23.30991151 16.20326283 C 46.04236166 21.80448319 15.50216714 C 46.30116590 22.32446174 14.23349001 H 45.96654497 23.33200107 13.98486154 C 46.97201268 21.55944823 13.28229090 H 47.16501944 21.97301434 12.29156903 C 47.39581316 20.26340791 13.60119210 C 46.48545107 20.50728721 15.81352096 C 47.15591165 19.73680101 14.87357685 O 46.20905354 19.96178213 17.04335997 C 46.09407112 20.91911244 18.12186001 O 48.06212629 19.46116083 12.71201191 H 48.17704627 19.94551160 11.87925660 NAME = C42H50N6:GW5000.v0 # Number of atoms: 98 # Common name: Unknown # InChI=1S/C42H50N6/c1-9-23-27(13-5)39-40-28(14-6)24(10-2)37(46-40)33-21-18-22-34(44-33)38-26(12-4)30(16-8)42(48-38)41-29(15-7)25(11-3)36(47-41)32-20-17-19-31(43-32)35(23)45-39/h17-22,45-48H,9-16H2,1-8H3 # SMILES : CCc1c(CC)c2[nH]c1c1[nH]c(c(c1CC)CC)c1cccc(n1)c1[nH]c(c3[nH]c(c4nc2ccc4)c(CC)c3CC)c(c1CC)CC # Smarts: Unknown # Reference code: HASXUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.89944455 23.64624966 39.84864052 C 30.28026154 24.19866959 38.68793904 C 31.28997834 24.42039572 37.73697806 C 31.29934612 24.77596542 36.32426681 C 30.22243309 25.40306312 35.66789157 H 29.34811235 25.73574106 36.21897230 C 30.31235229 25.61008930 34.29502338 H 29.49944518 26.10893987 33.76668906 C 31.43332407 25.17975053 33.59455860 H 31.50636863 25.32956407 32.52106746 C 32.47808356 24.56468553 34.31156956 C 33.67010664 24.01012498 33.68284703 C 33.99866848 23.58804882 32.38370082 C 33.85754544 23.10537075 41.65176019 C 33.41804403 23.03648896 40.31849954 C 30.18456231 23.07120983 41.03601392 H 29.37395628 22.41542187 40.67616284 H 30.87857608 22.40619176 41.56646924 C 29.58502635 24.08498380 42.02175998 H 28.77472184 24.66481214 41.56224367 H 29.17004048 23.57371926 42.90150224 H 30.33963704 24.80016686 42.37310714 C 28.80668375 24.42236143 38.51972495 H 28.50153913 24.15407730 37.49682098 H 28.26271794 23.73060720 39.18054978 C 28.35939673 25.86109758 38.82894846 H 28.85771461 26.58681162 38.17185281 H 27.27379932 25.97585219 38.70255749 H 28.61445542 26.13829576 39.85996268 C 33.12001288 23.60092623 31.16384181 H 32.68402539 24.59874649 31.00705241 H 33.74064946 23.41971544 30.27622481 C 32.00436494 22.54421601 31.21150207 H 31.33459809 22.70491375 32.06632530 H 31.39775971 22.56547759 30.29541841 H 32.43204894 21.53768252 31.31357281 C 33.18721822 23.83361461 42.78027218 H 32.43546549 24.51594274 42.36149941 H 33.92747688 24.48420405 43.27426772 C 32.53642183 22.93804789 43.84643655 H 31.77903598 22.27627048 43.40858644 H 33.27772228 22.29577523 44.34015100 N 32.47215580 24.03311078 38.31597348 H 33.35560033 24.13402674 37.83194304 N 32.41549439 24.41044897 35.65288548 N 34.72215608 23.66039300 34.49101129 H 34.73730144 23.90845702 35.47265745 H 32.04734301 23.54415711 44.62159751 H 37.08908122 22.52513319 29.47869549 C 36.85720503 22.50275742 34.50588161 C 38.23697968 22.42304064 34.25165248 C 38.85616269 21.87062071 35.41235396 C 37.84644588 21.64889458 36.36331494 C 37.83707811 21.29332488 37.77602619 C 38.91399114 20.66622718 38.43240143 H 39.78831187 20.33354924 37.88132070 C 38.82407194 20.45920100 39.80526962 H 39.63697905 19.96035043 40.33360394 C 37.70310015 20.88953978 40.50573440 H 37.63005560 20.73972624 41.57922554 C 36.65834067 21.50460477 39.78872344 C 35.46631758 22.05916532 40.41744597 C 35.13775575 22.48124148 41.71659218 C 35.27887878 22.96391955 32.44853281 C 35.71838019 23.03280134 33.78179346 C 38.95186192 22.99808047 33.06427908 H 39.76246794 23.65386844 33.42413016 H 38.25784815 23.66309854 32.53382376 C 39.55139787 21.98430650 32.07853302 H 40.36170238 21.40447816 32.53804933 H 39.96638374 22.49557104 31.19879076 H 38.79678719 21.26912344 31.72718586 C 40.32974048 21.64692887 35.58056805 H 40.63488509 21.91521300 36.60347202 H 40.87370628 22.33868310 34.91974322 C 40.77702749 20.20819272 35.27134454 H 40.27870961 19.48247868 35.92844019 H 41.86262491 20.09343811 35.39773551 H 40.52196880 19.93099454 34.24033032 C 36.01641135 22.46836407 42.93645119 H 36.45239883 21.47054381 43.09324059 H 35.39577477 22.64957486 43.82406819 C 37.13205929 23.52507429 42.88879093 H 37.80182613 23.36437655 42.03396770 H 37.73866451 23.50381271 43.80487459 H 36.70437528 24.53160778 42.78672019 C 35.94920600 22.23567569 31.32002081 H 36.70095874 21.55334756 31.73879359 H 35.20894734 21.58508625 30.82602528 C 36.60000239 23.13124241 30.25385645 H 37.35738825 23.79301982 30.69170656 H 35.85870194 23.77351507 29.76014200 N 36.66426842 22.03617952 35.78431952 H 35.78082389 21.93526357 36.26834996 N 36.72092984 21.65884133 38.44740752 N 34.41426815 22.40889730 39.60928171 H 34.39912279 22.16083328 38.62763555 NAME = C17H24N2O2S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C17H24N2O2S/c1-14-8-10-16(11-9-14)22(20,21)18-17(15-6-2-3-7-15)19-12-4-5-13-19/h8-11,15H,2-7,12-13H2,1H3/b18-17+ # SMILES : Cc1ccc(cc1)S(=O)(=O)/N=C(/N1CCCC1)\C1CCCC1 # Smarts: Unknown # Reference code: BAYCAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 1.85392715 10.04092350 18.74507362 C 1.79149794 12.03075982 19.58431598 H -0.28110512 11.48772516 19.28070612 C 0.36687059 11.91645344 20.05731070 H -0.04245294 12.89338515 20.34207207 H 0.29564082 11.25791683 20.93599744 S 6.16140477 12.33062393 18.21293383 O 6.81263335 13.34864845 19.03192390 O 6.71588528 10.97975028 18.21459099 N 5.91698360 12.86968790 16.67931273 N 6.53603932 13.51468535 14.61314131 C 4.45771440 12.21816955 18.73754794 C 3.73904779 11.04423689 18.50495126 H 4.22479661 10.20633392 18.00723000 C 2.53775462 13.19447319 19.81083160 C 3.86488745 13.29472435 19.39448572 H 4.44722108 14.19532608 19.58275551 C 6.91069844 13.08973541 15.84526824 C 7.38120615 13.81222352 13.45112756 H 8.23582174 13.13218902 13.38718614 H 7.77290775 14.84279098 13.50627589 C 6.41666505 13.67076563 12.27212805 H 6.31995031 12.61105054 11.99335464 H 6.75703079 14.22359767 11.38838301 C 5.09775180 14.19492189 12.85369715 H 5.09455853 15.29472937 12.84947399 H 4.21546713 13.85921070 12.29672483 C 5.10557757 13.66734099 14.29205355 H 4.62397094 14.33950954 15.01389249 H 4.60667528 12.69047358 14.38891954 C 8.37524133 12.88383291 16.17947955 H 8.39146992 12.58792852 17.23265431 C 9.29822344 14.12190953 16.07994749 H 9.08096227 14.73629649 15.19543127 H 9.18245340 14.76643472 16.96011397 C 10.69553826 13.49955125 15.95288973 H 11.03488624 13.14257630 16.93761947 C 10.47905309 12.30867417 15.00545790 H 11.27487917 11.55609424 15.07478020 H 10.47080772 12.66596987 13.96346142 C 9.09472902 11.73951792 15.39093871 H 9.18339050 10.86799007 16.05091400 H 8.52575370 11.39950804 14.51594353 H 2.07393900 14.03675151 20.32672342 H 11.44869384 14.20972366 15.58670513 NAME = C25H38O4:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)13-19(27)25(5)18(24)12-15(26)14-11-20(28)29-21(14)25/h11,15-19,21,26-27H,6-10,12-13H2,1-5H3/t15-,16-,17+,18-,19+,21-,23-,24+,25+/m0/s1 # SMILES : O=C1C=C2[C@H](O1)[C@@]1(C)[C@H](O)C[C@H]3[C@@]([C@@H]1C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C # Smarts: Unknown # Reference code: HITNUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 54.09673879 97.21937562 93.53429267 H 55.65899019 98.14359327 92.50910260 H 54.16461956 96.45599892 92.93975344 H 54.96657325 104.17202510 93.25997463 H 54.44081543 101.89342123 93.99020510 H 54.46830308 99.83482335 93.72088792 H 55.40015102 106.04999077 92.40054828 C 56.46282620 97.12205104 94.17002984 H 58.23969366 98.17897708 93.52539013 C 57.74323151 97.84092047 94.45237311 C 56.55102709 95.86611284 94.63325293 C 57.89568136 95.65475790 95.19982835 O 58.60124848 96.85769504 95.05566679 O 58.39755778 94.68521724 95.71101090 H 57.59269985 97.80760670 97.10885918 H 55.79075813 95.09192795 94.64446040 H 59.84583891 98.27340134 96.06547016 C 58.66696244 106.07469986 93.55758680 C 57.15991861 105.76225120 93.70688862 C 57.01029816 104.23216029 93.99580474 C 55.56480851 103.73253983 94.06928727 C 55.49305205 102.21038753 93.94221464 C 56.49648941 106.08754011 92.35270208 H 59.70986737 103.51314414 94.01926922 H 59.01788546 105.61976824 92.61472798 H 58.80133265 107.16196832 93.44083172 H 57.44133305 103.76097432 93.08938606 H 55.85871995 101.93028774 92.93846336 H 58.14416733 101.89079495 93.99762003 H 56.96110115 100.07579734 93.52609803 H 56.82702177 105.39143745 91.56771152 H 56.77045126 107.10373122 92.03421496 C 59.34223986 104.04685192 94.91355883 C 59.53125850 105.55035592 94.70123139 C 56.32453181 101.45392035 95.00619226 C 57.76321186 102.07446893 95.02188642 C 57.86810278 103.63605587 95.16222331 C 58.68681193 101.28233652 95.95357982 C 58.85883168 99.85431779 95.45858433 C 57.50827924 99.09541104 95.35063049 C 56.49670820 99.96635846 94.52641203 C 55.16604373 99.22175646 94.30256992 C 56.51758004 106.67745288 94.76745951 C 55.57308581 101.53905676 96.35179990 C 57.46475542 104.11604103 96.57364434 C 57.01106198 98.65922579 96.73955194 O 59.79875072 99.21273455 96.31707223 H 59.97412919 103.71975615 95.75141401 H 60.59116653 105.75558145 94.48891528 H 59.30831366 106.09900067 95.62979996 H 55.08372636 104.06347511 95.00250765 H 58.31916629 101.26819735 96.98969992 H 59.68873488 101.72605870 95.99530840 H 59.27499523 99.91122618 94.42926351 H 54.66455084 98.98987904 95.25182499 H 55.46944381 106.40665748 94.95423669 H 56.52690548 107.71857982 94.41372799 H 57.04018346 106.65552871 95.72956274 H 54.74252300 100.82251186 96.37991159 H 55.13646519 102.53227901 96.49946008 H 56.20870300 101.33625240 97.21915129 H 56.38247439 104.21489631 96.70676309 H 57.90569231 105.09114434 96.80769347 H 57.82753503 103.41653724 97.33757846 H 57.13120724 99.46063959 97.47388215 H 55.95697080 98.36176566 96.73292726 NAME = C33H30ClN3O3:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C33H30ClN3O3/c1-35-31(39)27(21-22-11-5-2-6-12-22)36-32(40)33(37-30(38)25-15-9-4-10-16-25)28(23-13-7-3-8-14-23)29(33)24-17-19-26(34)20-18-24/h2-20,27-29H,21H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t27-,28+,29+,33-/m0/s1 # SMILES : CNC(=O)[C@@H](NC(=O)[C@@]1(NC(=O)c2ccccc2)[C@@H]([C@H]1c1ccccc1)c1ccc(cc1)Cl)Cc1ccccc1 # Smarts: Unknown # Reference code: ICERUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 37.68339702 40.11640859 27.92019900 C 38.16486971 36.67494881 29.92104375 H 37.87775150 36.27309188 30.89336569 C 37.78869701 37.97719823 29.59031993 H 37.22597465 38.59032893 30.29187694 C 38.13847881 38.48774120 28.34182998 O 43.28156679 29.00773547 29.00605446 N 41.97876143 29.95476350 30.63268563 H 41.57847343 30.83005591 30.95379595 C 39.86857198 32.50436677 32.67478826 H 40.54294205 33.22808449 33.13653781 C 39.58746186 31.30655652 33.33048666 H 40.04180043 31.09896812 34.29935349 C 38.72233424 30.37851898 32.74677081 H 38.50052728 29.44052584 33.25510496 C 38.14817358 30.65837894 31.50661967 C 38.43110697 31.85722881 30.85117203 C 43.27160525 31.40334977 29.11710867 H 43.14281967 31.40216016 28.02387064 C 44.76394273 31.56611558 29.47738232 H 44.89351690 31.35977740 30.55102933 H 45.30358964 30.77428261 28.94058716 C 42.82292770 29.99919725 29.57077573 C 41.43283174 28.70787048 31.12735074 H 40.41192542 28.53763315 30.75412445 H 41.40695781 28.71345044 32.22416136 H 42.07608062 27.89364276 30.77712569 O 42.29593375 35.19873814 27.66255413 C 38.84823645 37.71123742 27.42443861 H 39.11422195 38.12380562 26.45294089 C 39.21435368 36.41330636 27.76954466 H 39.78666411 35.80885198 27.06616119 C 44.50500382 38.76344332 28.10156738 H 44.78199582 39.37084757 27.24011963 C 43.65943333 37.67035904 27.93621896 H 43.27593717 37.39328248 26.95533633 C 45.87056964 34.69735929 27.58324921 H 45.84216505 35.08460790 26.56514989 H 44.89774461 32.85714597 27.04508343 O 40.61587336 32.11410614 28.44804244 N 41.71889385 35.21211581 29.86603434 H 41.66901925 35.78486378 30.70098080 N 42.50267469 32.50703766 29.67556107 H 43.02964606 33.25562262 30.11859805 C 38.88481032 35.87748517 29.02399078 C 39.30074932 34.48624173 29.35969502 H 38.88307597 33.69896954 28.72690898 C 39.64824544 34.08669868 30.76741247 H 39.70695642 34.92408209 31.47032881 C 40.74841987 34.17078276 29.70436315 C 42.40242607 35.71259324 28.77251268 C 43.28928500 36.88759826 29.03697855 C 43.79275532 37.20749195 30.30484646 H 43.56829783 36.57910538 31.16735287 C 44.64704459 38.29671340 30.46906293 H 45.04678816 38.52795722 31.45619298 C 45.00171582 39.07905538 29.36895899 H 45.66909878 39.93098035 29.49840600 C 39.29411623 32.79777126 31.42688157 H 37.98478710 32.05724942 29.87865460 C 41.27580825 32.84738976 29.17541487 C 45.33820243 32.92693735 29.16128302 C 45.88621560 33.71496101 30.18304268 H 45.89750826 33.32869416 31.20442272 C 46.43135556 34.97165536 29.91089216 H 46.85226261 35.56841911 30.72016559 C 46.42524019 35.46640650 28.60818986 H 46.82729646 36.45639712 28.39568763 C 45.33517360 33.44055708 27.85604717 NAME = C30H36O:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C30H36O/c1-2-21(1)19(22(3-4-22)24(21)7-8-24)20-23(5-6-23)25(9-10-25)29(20)17-18-30(31-29)27(13-14-27)26(11-12-26)28(30)15-16-28/h1-18H2/t29-/m0/s1 # SMILES : C1CC21C(=C1C3(CC3)C3(C41CC4)CC3)[C@]1(C32CC3)CCC2(O1)C1(CC1)C1(C32CC3)CC1 # Smarts: Unknown # Reference code: IDOROI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.76712002 22.02052140 26.23442164 C 51.71191919 21.34602633 24.89464962 C 53.85107801 22.23194124 23.50197737 H 54.07553428 21.22575701 23.14746426 C 51.66270748 19.88772837 24.54886215 H 51.59081041 19.18109986 25.37145214 H 52.27275347 19.54762801 23.71147362 C 50.47378453 20.76691623 24.25269091 H 50.27716561 21.03232217 23.21394219 H 49.59755509 20.67891359 24.89223555 C 51.37116155 21.69167806 27.47005856 C 50.64373391 20.49060477 28.08926303 C 50.30991451 21.43296043 29.28891676 C 49.87865610 21.16276329 30.69678102 H 50.33463089 21.75799252 31.48980796 H 49.64204335 20.14243386 30.99537343 C 48.94734969 21.86398290 29.72712921 H 48.09062478 21.31216342 29.34745889 C 51.52895742 19.29925469 28.48308839 H 52.19083798 19.53568239 29.32446718 H 52.15452818 19.01160518 27.62615260 C 50.48632406 18.22897891 28.80106781 H 50.13149618 18.31966497 29.83598755 H 50.85715101 17.20620425 28.66880914 C 49.34061755 18.54396492 27.81585017 C 49.12536183 17.43331109 26.74910371 C 48.00980293 16.85842477 27.60544517 C 47.92163212 18.18789712 28.32670505 C 50.10413057 16.69887026 25.88774810 H 49.99608363 15.61672411 25.80160658 H 51.13775149 17.04423566 25.86122768 C 49.04390333 17.58322864 25.26212973 H 49.36558181 18.52039005 24.81768701 H 48.20601832 17.10157914 24.75783376 C 48.00741300 15.50503532 28.26054743 H 47.72840461 15.44667970 29.31274366 H 48.76434780 14.78358104 27.95227209 C 46.93399258 15.88287033 27.25785679 H 46.96258023 15.41263153 26.27420585 H 45.92631780 16.07185731 27.62989069 C 47.20277444 18.54184159 29.58909866 H 47.67626296 19.22506630 30.29316756 H 46.59780504 17.76765019 30.06318094 C 46.73273725 19.09668395 28.25863845 H 45.81356600 18.69821052 27.82948634 H 46.91826953 20.14744826 28.04038248 C 52.47158956 23.20303495 25.61847513 C 52.60054483 22.43461562 24.30485715 C 53.43824510 24.19873706 26.19586274 H 54.29968653 24.46484830 25.58228137 H 53.65130529 24.16092028 27.26226354 C 52.07851782 24.65866157 25.73320219 H 51.32490102 24.91638886 26.47489197 H 52.01745952 25.23223191 24.80830505 H 54.73116452 22.82087282 23.76127855 C 52.65912833 22.95344388 22.90388458 H 52.73344832 24.03105495 22.75343051 H 52.07575333 22.43959554 22.13915454 C 51.38467296 22.38606670 28.80188431 H 48.76956493 22.93078022 29.86332467 C 52.62080976 22.74546699 29.60374966 H 53.57390536 22.73797165 29.07670868 H 52.66898424 22.40970385 30.63987924 C 51.60705693 23.80308852 29.24000569 H 50.96097196 24.17721817 30.03578564 H 51.87544364 24.55645626 28.50352915 NAME = C28H18N8O4:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C28H18N8O4/c37-35(38)23-15-7-13-21(17-23)33-27(25(29-31-33)19-9-3-1-4-10-19)28-26(20-11-5-2-6-12-20)30-32-34(28)22-14-8-16-24(18-22)36(39)40/h1-18H # SMILES : O=N(=O)c1cccc(c1)n1nnc(c1c1c(nnn1c1cccc(c1)N(=O)=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: IFOWAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 59.69143874 49.71829270 41.27373128 N 59.36449413 49.91575149 47.21716941 N 58.06188610 50.04853456 47.59492368 N 58.05026510 50.61318402 48.76886547 N 59.20312742 50.10464403 42.33650689 C 60.19772623 50.43007684 48.17947526 C 59.33092897 50.88293159 49.17183122 C 59.65845170 51.52317987 50.44902893 C 58.99766013 51.12891931 51.62195246 C 59.35764067 51.67989272 52.85046558 C 59.72045257 49.35331323 45.95899474 C 59.22473674 49.93950951 44.79712780 C 59.66235499 49.43701426 43.57856129 C 60.55217578 48.37008582 43.48462763 C 60.82830007 47.78127562 51.59123122 C 60.60104334 48.27025139 45.89958261 H 58.21380584 50.37509931 51.56062625 H 58.85002936 51.35435163 53.75821712 H 58.55010248 50.78952064 44.83394619 H 60.96704394 48.02708558 53.74688954 H 60.13888828 46.94012609 51.63898291 H 60.86910666 47.81943575 49.43221638 C 60.37382139 52.63496241 52.92404722 C 60.82036998 53.05075807 44.49324186 C 60.66427792 52.50052106 50.52788921 H 60.66453995 53.05208624 53.88760017 H 60.03334437 53.80254654 44.44338385 H 60.66910942 52.83000564 46.63106862 O 63.46382659 51.00857810 53.80104603 O 62.14821482 49.71826297 54.97732484 N 62.47509706 49.91575563 49.03388177 N 63.77770405 50.04852287 48.65611813 N 63.78932564 50.61319799 47.48218972 N 62.63651191 50.10462043 53.91454614 C 61.64186383 50.43007812 48.07157537 C 62.50865991 50.88292739 47.07921580 C 62.18113755 51.52317481 45.80201759 C 62.84193434 51.12891777 44.62909590 C 62.48195431 51.67988914 43.40058179 C 62.11914158 49.35331835 50.29205757 C 62.61486823 49.93950872 51.45392301 C 62.17725845 49.43700965 52.67249098 C 61.28743259 48.37008566 52.76642772 C 61.01129624 47.78126882 44.65982539 C 61.23854618 48.27026032 50.35147261 H 63.62578938 50.37509876 44.69042410 H 62.98956730 51.35434814 42.49283121 H 63.28950669 50.78951642 51.41710217 H 60.87257302 48.02708987 42.50416717 H 61.70070402 46.94011588 44.61207612 H 60.97047492 47.81942398 46.81884066 C 61.46577291 52.63495790 43.32699804 C 61.01922200 53.05076267 51.75780215 C 61.17531091 52.50051562 45.72315542 H 61.17505495 53.05208034 42.36344430 H 61.80624631 53.80255263 51.80765784 H 61.17047759 52.83001060 49.61997489 NAME = C15H11BrO:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C15H11BrO/c16-14-8-4-7-13(11-14)15(17)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+ # SMILES : Brc1cccc(c1)C(=O)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: CICLUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.93463920 34.43847399 23.96798950 H 21.45427669 34.63829723 24.92558636 C 21.17389805 33.94365028 22.91586291 C 21.76877795 33.67667952 21.67738415 H 21.16773920 33.28857938 20.85531958 C 23.13359058 33.90826672 21.50101609 H 23.60430596 33.70185498 20.54006662 C 23.89624030 34.40366605 22.55562555 H 24.96335171 34.58434041 22.41973216 C 23.31492292 34.67989110 23.80887971 C 24.16725737 35.19718713 24.86827072 C 23.81594479 35.54425838 26.12634879 H 22.78639755 35.44898855 26.46862649 C 24.37866092 36.49544305 28.43719188 C 25.00099959 37.05859069 30.69906606 C 23.68007407 37.39171025 31.00768603 H 23.41850372 37.73563167 32.00659307 C 22.70900536 37.27800802 30.01301337 H 21.67739927 37.54667309 30.23959463 C 23.04932456 36.82640536 28.73825737 H 22.27503558 36.75999864 27.97615513 H 25.22519151 35.32111646 24.61625406 Br 26.33580745 37.21160164 32.05340768 O 26.03322917 36.06282410 26.79465416 C 24.83506716 36.03578472 27.07877193 C 25.36107949 36.62286534 29.43171633 H 26.39114402 36.37775020 29.17980789 NAME = C24H27NO4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C24H27NO4/c1-23(2)8-14-21(16(26)10-23)20(13-5-6-18-19(7-13)29-12-28-18)22-15(25-14)9-24(3,4)11-17(22)27/h5-7,20,25H,8-12H2,1-4H3 # SMILES : O=C1CC(C)(C)CC2=C1[C@H](c1ccc3c(c1)OCO3)C1=C(N2)CC(CC1=O)(C)C # Smarts: Unknown # Reference code: ILINIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.12739650 28.27021244 40.34010788 C 23.93062414 29.14716211 39.92521571 H 23.00991637 28.55414051 39.83796658 H 24.11953847 29.57846261 38.92593168 C 25.45663684 27.26891498 39.22418766 H 25.68876029 27.78203148 38.27988847 H 26.32182322 26.64432506 39.49206702 H 24.60689431 26.59708064 39.04017487 O 21.96641531 29.97161545 47.28379401 C 26.01312105 30.37923140 41.43528066 C 26.33431498 29.20708942 40.55634746 H 27.17499215 28.64164636 40.99440097 C 23.63556855 30.31273131 40.86349830 H 25.55793465 30.18089860 44.39723611 C 24.01122855 29.94895184 45.87020583 H 24.55993788 29.23393762 46.48036159 H 19.92216600 30.30351655 47.44932204 C 24.80564298 27.50078491 41.63564040 H 23.93863688 26.84347440 41.48413633 H 25.65444513 26.86907000 41.93519014 H 24.57013439 28.17281302 42.47131627 O 22.49797312 30.77478608 40.95254998 O 24.54342759 34.62272892 43.67987944 O 20.78376928 31.48328736 45.97501570 N 27.08668908 30.97915811 42.06731932 H 28.01260227 30.59636478 41.91283579 C 24.75648192 30.87351346 41.61878501 C 24.47818174 31.97202816 42.62350286 H 23.74314522 32.66641456 42.19360244 C 25.74676774 32.73757090 42.93633009 C 25.63390204 34.07316553 43.52350388 C 26.92649543 34.78540996 43.90840439 H 27.21887399 35.41059939 43.04589418 H 26.68898569 35.47813849 44.72738317 C 28.09210428 33.85019344 44.28278785 C 26.97742863 32.19427434 42.71791505 C 23.85098484 31.40258612 43.89793302 C 24.55444978 30.48866388 44.69138073 C 22.74268597 30.37074553 46.21627607 C 22.03467203 31.27866039 45.43004928 C 22.55532133 31.80886629 44.26815794 H 21.99544917 32.51127368 43.65478705 C 20.84418299 30.87093641 47.27054850 H 20.99486582 31.65232073 48.03940834 C 27.78476999 33.11003702 45.59871173 H 26.86975849 32.50689593 45.53318331 H 27.65017838 33.82880297 46.41849389 C 28.26651420 32.84315752 43.12660707 H 28.99282243 32.06329691 43.41408240 H 28.70266135 33.36091544 42.25323662 C 29.38464839 34.66152432 44.44776875 H 29.28221138 35.39737349 45.25730213 H 30.23501110 34.00958256 44.69730122 H 29.63577161 35.20843944 43.52762144 H 28.61410362 32.44236179 45.87379691 NAME = C31H41N5O3:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C31H41N5O3/c1-3-10-30-26(6-1)24-35-12-16-37-17-13-36(15-19-39-21-20-38-18-14-35)25-27-7-2-4-11-31(27)33-23-29-9-5-8-28(34-29)22-32-30/h1-11,32-33H,12-25H2 # SMILES : C1COCCN2CCOCCN(CCO1)Cc1ccccc1NCc1cccc(CNc3c(C2)cccc3)n1 # Smarts: Unknown # Reference code: ILOYOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 81, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.82538834 47.34204928 43.79557689 C 34.80102289 46.59308815 43.34404436 H 34.45786483 45.78415822 42.69957236 C 36.16638154 46.77543013 43.5862543 H 36.74955488 45.07052792 42.40752715 C 36.84764005 54.13919196 43.86473426 C 35.47661427 54.3955759 43.9496513 H 35.07639656 55.36730841 43.66452165 C 34.63602549 53.37946839 44.40109303 H 33.56083157 53.54889131 44.46977169 C 35.15153142 52.1392175 44.77305031 H 34.46905796 51.36537608 45.11700631 C 36.53428098 51.87668923 44.70046811 C 36.39190896 49.66520643 45.83002298 H 35.63050649 50.11715237 46.48875129 H 37.14221497 49.18194064 46.46655644 C 35.76410035 48.58766886 44.96585561 C 34.38253437 48.47103824 44.78205306 H 33.700174 49.16053998 45.27878665 N 36.63019137 47.74723535 44.38197261 C 37.22347933 45.8999995 42.9569807 H 37.76135681 46.51580828 42.20751133 C 39.41065305 44.98204483 43.63672775 C 39.8250949 44.78231802 42.30576397 H 39.12576648 44.94313871 41.4871081 C 41.12864243 44.3781523 42.01818013 H 41.42280627 44.23633434 40.97772283 C 42.04964172 44.1615325 43.041256 H 43.06980112 43.85307506 42.8175063 C 41.63526031 44.33604438 44.36455712 H 42.33677526 44.15577356 45.18157406 C 40.33694162 44.72640447 44.68496121 C 39.90208033 44.80933804 46.12353735 H 39.07785751 44.09348342 46.28489611 H 40.74752913 44.480613 46.76516605 C 38.85489557 46.04527026 47.90323328 H 38.28584361 45.10536776 47.96803757 H 37.07143586 47.22935165 47.56374211 C 40.42437889 47.18934334 46.40791319 H 41.44005344 46.76165631 46.50210848 N 39.40114789 46.13184899 46.54687604 N 38.13400923 45.39918688 43.96851299 H 38.10628861 45.92151201 44.85156409 H 39.65946926 45.98288831 48.66808399 C 37.88847408 47.15287576 48.3054544 H 37.44054284 46.87503239 49.27941577 C 38.86210389 52.64668457 44.00039839 H 38.97611576 51.92872615 43.16987668 H 39.34991465 53.58828389 43.66701663 C 37.39200117 52.90497944 44.21426562 H 37.52347735 54.91898294 43.50694044 C 39.746686 52.16951846 47.64432524 H 40.69383087 51.59683701 47.63496058 C 39.53578698 52.91781161 46.33708384 H 38.54868146 53.3997281 46.37288683 H 40.28915734 53.73433578 46.28234511 C 40.90249127 51.59365269 44.77100398 H 41.56698233 51.63833291 45.64466103 H 41.34817292 52.25410786 43.99870712 C 40.89886402 50.15180733 44.2795027 H 40.04064918 49.98062554 43.60322416 H 41.82149354 49.94199445 43.7027651 C 40.30189033 48.00256222 45.11913368 H 40.86584096 47.54436085 44.2870567 H 39.24084907 48.07180512 44.82192113 H 40.29307187 47.90542242 47.22428795 N 39.5665125 52.06158215 45.15318093 N 37.09754204 50.6735434 45.06738468 O 38.66185841 51.28092136 47.88118535 O 40.815312 49.30527236 45.41351133 H 38.09667039 50.76123562 45.28693999 C 37.90110974 49.39466685 49.16767606 H 37.75860679 49.06474863 50.21560592 H 36.90309443 49.61142174 48.74419518 C 38.75546928 50.64448927 49.14741989 H 38.42625308 51.33251447 49.95108852 H 39.80136681 50.35310585 49.35773884 H 39.82018967 52.91805485 48.45813025 O 38.57613263 48.39246282 48.42365124 NAME = C9H12O2S2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H12O2S2/c1-13(10,11)8-7-12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 # SMILES : CS(=O)(=O)CCSc1ccccc1 # Smarts: Unknown # Reference code: CICROV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.42954573 52.23970733 44.19045224 H 41.57528523 52.91511131 44.24779506 H 42.11435463 51.78391088 42.11506585 C 42.73348064 51.59826163 42.99281858 C 43.81118564 50.71213397 42.91804384 C 44.58633455 50.48289857 44.05427167 H 44.04028505 50.20157850 41.98348970 H 45.42797932 49.79147524 44.01381326 S 44.10897765 49.64189866 49.42506520 C 44.19376999 50.46356250 51.02107303 C 43.02971616 50.69957353 48.42069922 C 44.30294556 51.13329148 45.25683420 O 43.42539955 48.37237961 49.61281523 O 45.44031738 49.67995084 48.83326133 H 44.65625792 51.44955091 50.90706906 H 43.18775025 50.53452242 51.44763822 H 44.82593418 49.82298127 51.64646447 H 42.91649561 50.10405739 47.50326746 H 44.93711473 50.93807087 46.12035780 S 42.76385309 52.94465931 46.77478481 C 43.61324026 52.07940367 48.13029154 C 43.21727175 52.01775023 45.33222053 H 43.48437202 52.75684087 48.98488472 H 44.68930915 52.01913703 47.92309242 NAME = C19H21NO(3):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H21NO/c21-19(16-9-5-2-6-10-16)17-11-18(19)14-20(13-17)12-15-7-3-1-4-8-15/h1-10,17-18,21H,11-14H2/t17-,18+,19+ # SMILES : O[C@@]1([C@@H]2CN(C[C@H]1C2)Cc1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: INONEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.33780744 34.62987001 36.96279779 H 21.11620766 33.54993606 36.96831300 H 20.69925415 35.08984434 36.18242634 C 19.65725524 35.06208930 38.74208370 H 19.33291080 34.01886765 38.60451384 H 19.63577928 35.26922295 39.82333809 C 18.69876813 35.99271767 38.02557049 C 17.22824316 36.47109912 36.14594053 H 16.73614079 36.14091659 35.23090180 C 18.05820782 35.59324171 36.84406432 H 18.20179429 34.57655249 36.47377250 C 18.46917960 37.29171700 38.50069080 H 18.93607536 37.61149098 39.43405710 C 17.64020364 38.17348224 37.80636436 H 17.47108821 39.17841666 38.19364581 C 17.02147822 37.76661796 36.62299289 H 16.37182841 38.45312797 36.08031302 O 23.39091166 33.98659180 38.95097379 H 22.41432358 34.08548033 39.07003859 C 22.80427856 34.88837259 36.60578346 H 23.12992074 34.25234974 35.77314172 C 23.03668662 36.41434811 36.51948096 H 23.97498511 36.67009796 36.01547939 C 23.16687278 36.38830480 38.06097025 C 21.75958902 36.38333012 38.66909298 H 21.80628730 36.42886580 39.76946404 C 23.68947245 34.91167702 37.92238960 C 25.16730838 34.75525235 37.61361560 C 25.62787772 33.48236638 37.24440330 H 24.91900235 32.65559524 37.20098675 C 26.97246104 33.26332571 36.95571412 H 27.30990500 32.26599093 36.67229369 C 27.88746032 34.31685958 37.03116010 H 28.94018616 34.14808730 36.80430939 C 27.44305881 35.58420650 37.40339164 H 28.14828046 36.41275478 37.47333015 C 26.09326041 35.79923998 37.69442096 H 25.77007006 36.79645722 37.99153150 H 22.21811328 37.01685830 36.10188007 H 23.79096652 37.13831938 38.56406991 H 21.23015547 37.29440797 38.32643119 NAME = C24H38N2O3P:GW5000.v0 # Number of atoms: 67 # Common name: Unknown # InChI=1S/C24H38N2O3P/c1-9-20-13-11-12-14-22(20)26(24(28)29-10-2)23(27)21(15-25)16-30(17(3)4,18(5)6)19(7)8/h11-14,17-19,30H,9-10,16H2,1-8H3 # SMILES : CCOC(=O)N(c1ccccc1CC)C(=O)[C](CP(C(C)C)(C(C)C)C(C)C)C#N # Smarts: Unknown # Reference code: IWUPAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 71.85410223 79.88914966 75.44801390 H 71.89360378 80.96856276 75.23420311 H 71.62634960 79.36071148 74.51216434 C 70.30760048 76.87069481 76.04369628 H 69.26850719 76.80214697 75.69505024 H 70.96379479 77.06656700 75.18895255 H 70.59655698 75.88606362 76.43401112 C 68.84070478 80.01502404 75.58436145 H 68.85410615 81.11687853 75.55474132 C 68.87282033 79.51690113 74.13127911 H 67.94671390 79.82962853 73.62905168 H 69.70930299 79.93739208 73.56177831 H 68.92858047 78.42400648 74.06547952 C 67.55730061 79.57476230 76.30308220 H 67.43599241 78.48471406 76.27495039 H 66.68786922 80.01346238 75.79419184 H 72.55715948 76.82639522 79.25818033 C 70.46139654 77.90617416 77.16756475 H 71.50872067 77.86727581 77.51557976 C 69.53593377 77.59038347 78.35125376 H 69.83276460 76.62134312 78.77556247 H 69.59262017 78.32855593 79.15916314 H 68.48786755 77.50265397 78.04213751 H 67.51934131 79.89595000 77.35152131 C 70.38529830 80.82061628 77.96949478 H 69.37686106 80.67372855 78.39464590 C 71.42936166 80.51254272 79.05298699 H 71.21504143 81.14402774 79.92639395 H 71.42320481 79.47004854 79.38836869 H 72.43855292 80.74906102 78.70461832 C 70.52315976 82.27687871 77.49462291 H 71.53530350 82.45279280 77.10588530 H 69.78455384 82.56328403 76.73443051 H 70.37204953 82.94092046 78.35656561 N 73.80469510 76.97127920 75.71448147 C 73.16016820 79.44430935 76.03250381 C 73.54721993 78.10760127 75.86682837 C 73.97554171 80.41013987 76.65831065 C 76.43624498 80.44360035 76.41773420 C 78.28086135 81.95576515 76.17889071 H 78.89543105 82.77376844 76.55315824 C 78.58983595 81.39112919 74.94001575 H 79.43850685 81.77145991 74.37069612 C 77.81750727 80.34750980 74.43450209 H 78.05502378 79.89644278 73.47128142 C 76.73906022 79.87458552 75.18053945 H 76.12719488 79.04801857 74.82036798 O 73.69280182 81.61480498 76.79289406 O 76.55178472 78.71740266 78.60978038 O 74.27741903 78.90936526 78.85859758 N 75.28934908 79.93885423 77.12411345 C 77.19923153 81.50444880 76.94479412 C 76.84071573 82.10541377 78.28479857 H 77.02659721 81.34302505 79.05975253 H 75.75413260 82.27794740 78.29102024 C 77.56685944 83.39438625 78.66403659 H 77.39882104 84.19029289 77.92460154 H 77.20092541 83.76065398 79.63245040 H 78.65199783 83.24928120 78.76196971 C 75.47569109 79.14069081 78.22366024 C 74.30764919 77.93515431 79.92204797 H 73.78976895 78.40431581 80.77122534 H 75.35386288 77.75583866 80.19994427 C 73.61862709 76.65349010 79.48547583 H 74.09459744 76.24035747 78.58760116 H 73.67289026 75.90563279 80.28921124 NAME = C26H23BrN4O6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C26H23BrN4O6/c1-37-26(32)14-12-22(19-7-9-20(27)10-8-19)23(18-5-3-2-4-6-18)15-16-28-29-24-13-11-21(30(33)34)17-25(24)31(35)36/h2-14,16-17,22-23,29H,15H2,1H3/b14-12+,28-16+/t22-,23-/m1/s1 # SMILES : COC(=O)/C=C/[C@@H]([C@@H](c1ccccc1)C/C=N/Nc1ccc(cc1N(=O)=O)N(=O)=O)c1ccc(cc1)Br # Smarts: Unknown # Reference code: IXOJAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.11077468 42.71653125 34.99035736 O 35.49017458 43.49381653 33.04901529 N 37.95002727 43.92691021 36.38030657 H 37.27227858 43.15506080 36.29748624 N 36.18138971 43.55772624 34.06297664 C 41.64577323 42.58963799 42.43564339 C 40.30745487 42.55161439 42.38777000 H 39.83122546 41.57217088 42.50236952 H 37.90383614 42.72287358 41.03414144 C 39.43456120 43.36421975 39.65542820 H 40.00982216 42.43831304 39.81651019 C 38.62619441 43.24108395 38.41174510 H 37.89106302 42.42067967 38.34619999 C 37.71209012 42.97872470 43.93314411 H 37.71831693 41.97688143 43.50221289 H 36.22767944 42.44191438 45.40818663 O 37.32728130 47.42051275 31.15692595 O 38.87568496 48.55222898 32.21412573 N 38.75495398 44.09791785 37.46173793 N 38.08304939 47.60897760 32.11391257 C 39.42058231 43.74353517 42.19453021 H 40.05739083 44.63300831 42.06773272 C 38.54473796 43.60992621 40.89936332 H 40.16330321 44.17643640 39.52700175 C 37.97337933 44.80608558 35.34572510 C 37.12711561 44.65722523 34.20130334 C 37.17130610 45.57599921 33.15355137 H 36.51887863 45.44224148 32.29516910 C 38.04328685 46.64546669 33.21972674 C 38.88778399 46.82318880 34.32830601 H 39.56075278 47.67743918 34.34738197 C 38.85112225 45.92225307 35.36702125 H 39.49202629 46.04019362 36.23596170 C 37.63088971 44.80955378 40.74173575 C 38.12914887 46.06815747 40.37797521 H 39.19135679 46.19556790 40.16479927 C 37.28046187 47.16903671 40.27310001 H 37.68625344 48.13899794 39.98540369 C 35.91522585 47.03116844 40.53164493 H 35.25210853 47.89196444 40.44976018 C 35.40677644 45.78368007 40.89288273 H 34.34323781 45.66414721 41.09871804 C 36.26034893 44.68481165 40.99531841 H 35.85955979 43.71394285 41.29056451 C 38.53677455 43.98279785 43.40942637 C 36.86317489 43.23037683 45.00962173 C 36.83801293 44.50627713 45.57025861 C 37.65031971 45.52322033 45.07448889 H 37.62223315 46.51692417 45.51721000 C 38.49458189 45.25021192 43.99892218 H 39.11974523 46.04926020 43.59910519 Br 35.67418489 44.86316821 47.03645719 O 43.76247674 41.64660698 42.68285613 H 42.20053324 43.52360661 42.33597738 C 42.43236865 41.35280590 42.63461178 C 44.62849943 40.51164337 42.87771193 H 45.64345532 40.91776102 42.89141786 H 44.51123598 39.79117636 42.05857540 H 44.39987104 40.01028228 43.82641377 NAME = C27H23NO3S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C27H23NO3S/c29-32(30)16-19-15-28-24-22-23(27(19,24)32)26(18-11-5-2-6-12-18)21-14-8-7-13-20(21)25(22,31-26)17-9-3-1-4-10-17/h1-14,19,22-24,28H,15-16H2/t19-,22+,23+,24-,25-,26+,27-/m0/s1 # SMILES : O=S1(=O)C[C@H]2[C@@]31[C@@H](NC2)[C@H]1[C@@H]3[C@@]2(O[C@@]1(c1ccccc1)c1c2cccc1)c1ccccc1 # Smarts: Unknown # Reference code: IYEZAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 25.79422625 36.03939001 30.27020648 O 25.77804332 35.91003360 31.71808617 O 24.86346643 36.94941922 29.61154833 H 25.90575131 39.54889448 31.06881190 C 25.85629460 34.42998363 29.41443657 H 24.98159738 34.24188697 28.78503514 C 26.31966335 39.51737642 28.05730790 H 25.78273010 38.62076583 28.36718969 C 25.69107013 40.44525463 27.22645770 H 24.67168441 40.25801216 26.88863506 C 26.36054455 41.60371412 26.82907600 H 25.86867275 42.32538408 26.17680010 H 25.92809412 39.36721327 33.55940997 N 28.97740171 34.24788273 30.17057235 H 28.55761784 33.66446445 30.89356490 H 28.15438708 32.87595062 28.77391078 O 29.73264058 38.99839085 29.49269341 C 29.56088878 36.70785896 29.70926951 H 30.36262393 36.28885298 29.09081305 C 30.06394349 37.98079099 30.47693326 C 29.05490328 38.31032867 31.57063270 C 26.78863177 39.18111039 31.59021823 C 27.92920329 38.80385365 30.90018770 C 28.29615480 38.76418065 29.42395447 C 28.32056179 37.25847757 28.95050413 H 28.35253800 37.23768092 27.85439307 C 27.47972559 36.11401986 29.55716050 C 27.15605675 34.86289356 28.68660511 H 26.95949185 35.11613161 27.63805919 C 28.38968605 33.94447606 28.85661127 H 29.11887895 34.18042463 28.06607321 C 28.69187133 35.64620143 30.44769421 H 28.59346305 35.82499149 31.52373879 C 31.50975328 38.00737153 30.86819504 C 32.23694428 39.20258328 30.82597371 H 31.75064660 40.10591600 30.46143905 C 33.56850426 39.22958114 31.23909139 H 34.12891326 40.16351305 31.19337960 C 34.18301642 38.06834393 31.71211306 H 35.22304700 38.09225787 32.03722898 C 33.45992670 36.87584704 31.76324778 H 33.93295008 35.96382627 32.12740238 C 32.13089229 36.84371975 31.33911802 H 31.57711063 35.90414544 31.36914598 C 27.62733351 39.74560561 28.50554749 C 27.66391089 41.83194421 27.27263718 H 28.19528451 42.73349892 26.96699576 C 28.29406526 40.91105842 28.11001151 H 29.30965673 41.08627617 28.45905827 C 29.07285072 38.17997726 32.94968843 H 29.95115534 37.79656232 33.47000697 C 27.92846325 38.57799133 33.65665274 H 27.91583064 38.50568863 34.74401004 C 26.80612476 39.06919318 32.98742989 NAME = C18H23NO:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C18H23NO/c1-11-6-5-8-14-16(11)18-9-4-3-7-13(18)10-15(20)12(2)17(18)19-14/h5-6,8,12-13,17,19H,3-4,7,9-10H2,1-2H3/t12-,13+,17+,18+/m1/s1 # SMILES : O=C1C[C@@H]2CCCC[C@@]32[C@H]([C@@H]1C)Nc1c3c(C)ccc1 # Smarts: Unknown # Reference code: IYUWAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 88.53903412 100.85030531 108.00961520 C 88.74643870 99.53902852 107.58276731 H 88.34626830 99.18453645 106.63259067 C 89.48628704 98.69718529 108.41400982 H 89.66128502 97.66358022 108.11492440 C 89.80755799 100.48626722 110.05436308 C 89.04201562 101.32805842 109.23829520 H 87.25065959 101.69680990 111.37602675 H 86.15309265 101.41126952 109.11351729 H 87.16447487 101.59619868 106.65945468 O 84.93586404 103.66381384 110.72675517 C 88.71092674 102.82468314 109.30908558 C 89.93489264 103.57774306 108.70244491 H 90.11576959 103.19500819 107.68879027 C 89.80355986 105.10247871 108.68932977 H 89.01574937 105.41098360 107.98216974 C 89.47626503 105.64307964 110.08170203 H 89.33203691 106.73303311 110.05229892 C 88.22998729 104.96017237 110.64384502 H 87.35315260 105.24451716 110.03793541 H 88.01360456 105.32359960 111.65996182 C 88.37162821 103.42628481 110.69275227 H 89.21164502 103.20925046 111.36812165 C 87.10494112 102.78603574 111.29055796 H 86.88239466 103.19185568 112.28522020 C 85.93331456 103.05457125 110.37439583 C 86.11445841 102.50746885 108.96428618 C 87.49603223 102.87719727 108.32602376 H 87.40513469 103.86386125 107.85019887 C 84.94949779 102.86260703 108.04564912 H 83.99581436 102.52811928 108.47000249 H 85.05909614 102.39742833 107.05576837 H 84.87900452 103.94983484 107.90596371 C 90.00671420 99.16143256 109.62154961 H 90.58762537 98.48618106 110.25069059 C 90.42375883 100.92197802 111.36040125 H 89.66446640 101.12138810 112.13082854 H 91.02309278 101.83653090 111.25181351 H 91.08469194 100.13788728 111.74908505 H 90.81801263 103.30018539 109.30018594 H 90.73742576 105.54362515 108.31025176 H 90.33075317 105.46003124 110.75599299 NAME = C26H14F5NO5:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C26H14F5NO5/c27-17-18(28)20(30)22(21(31)19(17)29)37-24(34)26(11-15(26)13-7-3-1-4-8-13)23(33)32-16(12-36-25(32)35)14-9-5-2-6-10-14/h1-11,16H,12H2/t16-,26-/m1/s1 # SMILES : O=C1OC[C@@H](N1C(=O)[C@]1(C=C1c1ccccc1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F)c1ccccc1 # Smarts: Unknown # Reference code: JEQCIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 46.05600804 56.72483128 56.85136816 F 45.04855095 58.67008379 58.48579873 F 46.56000376 60.86425662 59.09942313 C 48.08791931 57.92935908 56.62841666 C 46.79998522 57.79866779 57.15013253 C 47.05692997 59.91169321 58.29777749 C 48.34440984 60.03043758 57.77699341 C 48.87166344 59.04263276 56.94062905 C 50.38705261 60.02871851 55.43707892 C 51.84677225 60.15208659 55.15105201 C 52.84319437 59.11805327 55.59147282 H 53.18019132 58.12290349 55.33877536 C 52.82694307 60.20078444 56.31342806 H 54.60799714 59.60801440 58.23034532 C 51.14284706 59.34589634 52.37232805 C 55.51602303 60.28092388 50.46616338 H 56.08598208 59.35742324 50.36522685 C 54.19721388 60.23307078 50.91593942 H 53.75204408 59.26838505 51.16375252 F 48.57116019 56.97709434 55.82304788 O 50.16506431 59.12541216 56.47647618 O 50.80175045 59.37690636 51.05239512 O 50.94450344 58.39578855 53.08667106 C 54.13867825 60.58208607 58.36630609 C 54.46636004 61.37870050 59.45791571 H 55.20098719 61.02912330 60.18297763 C 53.85298011 62.62413139 59.62731332 C 52.91131054 63.07295051 58.69838993 H 52.43522244 64.04425395 58.82875553 C 52.58075476 62.28349818 57.60083467 H 51.86066749 62.63049201 56.86128223 C 53.18992012 61.02898958 57.42768978 C 52.16073077 61.02517767 53.94943883 C 51.04482760 60.69267604 50.50623139 H 50.08208970 61.21690986 50.43022985 H 51.48412783 60.57009243 49.51137583 C 52.00452626 61.38719576 51.49843289 H 51.68022824 62.41464852 51.70540875 C 54.05326958 62.63497347 50.74099027 H 53.48709432 63.55821999 50.87216993 C 55.37147809 62.68408795 50.28692898 H 55.82859314 63.64530520 50.05276735 C 56.10590063 61.50609431 50.14795838 H 57.13769454 61.54184686 49.79912650 C 53.45356305 61.41227228 51.05375199 F 49.08475311 61.10489401 58.08552570 N 51.76920242 60.56563408 52.69095120 O 49.50205909 60.65096748 54.90296850 O 52.75385871 62.08710645 54.04969611 H 54.11142798 63.24517488 60.48479324 NAME = C31H25N5O2S:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C31H25N5O2S/c1-37-25-18-16-22(17-19-25)28-20-31(29-21-32-36(33-29)24-12-6-3-7-13-24)35(26-14-8-9-15-27(26)39-28)30(34-38-31)23-10-4-2-5-11-23/h2-19,21,28H,20H2,1H3/t28-,31+/m1/s1 # SMILES : COc1ccc(cc1)[C@@H]1Sc2ccccc2N2[C@@](C1)(ON=C2c1ccccc1)c1cnn(n1)c1ccccc1 # Smarts: Unknown # Reference code: JIMPIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.80817586 18.64621913 39.91485699 C 34.11089466 18.67300107 42.06323822 H 33.41551407 17.85457307 42.24735775 C 36.82760742 22.47221514 32.06016556 H 35.77178133 22.66840804 32.24109180 C 37.30371777 22.26643761 30.76790002 H 36.61171809 22.29927949 29.92654298 C 38.66010186 22.01228893 30.54999400 H 39.02956934 21.84512503 29.53839220 C 39.54100127 21.97311416 31.63267977 H 40.60148309 21.78337185 31.46851321 S 40.35715119 22.13095774 37.28778445 N 37.73938010 22.12365303 35.65669147 N 34.79561798 20.08589236 38.13906012 N 35.43807513 20.60467081 39.19595283 N 36.31128246 21.57313418 38.91240392 C 38.39727941 20.87525808 35.73160669 C 37.91910163 19.76832684 35.01881993 H 37.01570038 19.87633781 34.41951639 C 38.59423684 18.55193268 35.05865690 H 38.21235016 17.70349084 34.49199683 C 39.74263008 18.41989470 35.84220006 H 40.26820457 17.46670464 35.89163827 C 40.21147479 19.50743255 36.57573908 H 41.10211386 19.41446952 37.19640628 C 39.56298936 20.75029193 36.51636925 H 38.66889252 22.05119522 38.99073302 C 37.20008965 22.68532085 34.50399942 C 37.70939959 22.43111706 33.15116778 C 39.07273288 22.18030730 32.92812955 H 39.76604675 22.16304968 33.76798238 C 36.24076232 21.69535828 37.58202688 C 35.29168402 20.76720660 37.10663216 H 34.94758190 20.57917111 36.09679886 C 35.21404105 20.15619203 40.52472840 C 34.78052042 19.27697893 43.12934700 H 34.61033421 18.93296972 44.14889055 C 35.66844571 20.32580408 42.88103222 H 36.19322828 20.80540372 43.70687285 C 35.89171163 20.77306149 41.58089571 O 41.89023698 26.36444611 41.91584683 O 36.06199456 23.59278747 36.13065223 N 36.25866106 23.54765700 34.72910332 C 37.02994094 22.71989435 36.80944734 C 37.93236568 23.60202222 37.67740040 H 37.30058044 24.09071205 38.43300549 H 38.32812381 24.38505460 37.01710963 C 39.07466585 22.88175525 38.40310420 C 39.82864490 23.79684062 39.33548123 C 39.96018197 23.45923583 40.68429772 H 39.52250052 22.52673520 41.04472831 C 40.63587063 24.28400168 41.58611918 H 40.71013007 23.98516283 42.62940960 C 41.20697249 25.47875207 41.13125567 C 41.09119844 25.82804430 39.77742343 H 41.54368580 26.75888009 39.43779547 C 40.41081648 24.99863961 38.89738106 H 40.33788283 25.29042186 37.84922030 C 42.03609692 26.05247176 43.29722136 H 42.60541197 26.88052385 43.73070749 H 42.59256451 25.11287724 43.44382152 H 41.05911559 25.98016000 43.80154828 H 36.57622229 21.59200462 41.37255380 NAME = C15H14O5S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H14O5S/c1-2-19-15-10-12(11-16)8-9-14(15)20-21(17,18)13-6-4-3-5-7-13/h3-11H,2H2,1H3 # SMILES : CCOc1cc(C=O)ccc1OS(c1ccccc1)([O])[O] # Smarts: Unknown # Reference code: GEVKEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 60.01946642 52.67887367 54.98154402 C 59.05674671 54.47875716 53.32645444 C 58.87372878 54.82469255 51.98666608 H 59.50501704 54.37645576 51.22186024 C 57.87422788 55.73943293 51.66126453 H 57.70923711 56.00953772 50.61860727 C 57.08945092 56.30986106 52.66695496 H 56.31368039 57.02972928 52.40664564 C 57.28606280 55.95409526 54.00301344 H 56.66635428 56.39268450 54.78435213 C 58.26886321 55.02515302 54.34278502 H 58.42448812 54.72154267 55.37619993 H 59.77007211 58.58369508 54.02471576 H 59.74953920 57.89771688 51.60516830 H 60.27766187 59.58911763 51.77746027 O 60.82371304 52.65299731 52.59000400 H 62.02997945 53.64519820 56.55805444 O 61.62367033 54.40618362 54.06800109 O 61.06553127 56.98678380 53.71774113 C 61.55658090 55.21979990 55.19277866 C 61.81307370 54.70665675 56.45924126 C 61.77361308 55.55199289 57.56608131 C 61.47841094 56.90779954 57.39249514 C 61.23263402 57.42991126 56.11301323 H 61.00982087 58.49196438 56.03241153 C 61.27507186 56.59739759 54.99625682 C 60.70691928 58.36089214 53.48680257 H 61.49750835 59.01803862 53.88534520 C 60.54345640 58.54616124 51.99393961 H 61.47628440 58.31124899 51.46636742 O 61.16544046 58.98668127 58.54080574 H 61.96961063 55.16184395 58.56543907 C 61.42520038 57.79574342 58.57191991 H 61.64621204 57.28351277 59.54224589 NAME = C20H13F6N3O2S:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1 # SMILES : N#C[C@](NC(=O)c1ccc(cc1)SC(F)(F)F)(COc1cc(C#N)ccc1C(F)(F)F)C # Smarts: Unknown # Reference code: JOBGEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.29752040 46.70857985 38.64362010 C 19.04842207 48.43928931 36.31789009 H 19.21966774 47.39174201 36.59457371 H 18.11623874 48.52830853 35.73544792 O 20.15252945 48.97390737 35.59233948 C 20.59457532 48.32394977 34.48999178 C 21.65056139 47.11824545 32.17853057 H 22.05357351 46.64488148 31.28646447 C 20.54537617 46.55877454 32.83271155 C 20.01477983 47.15750797 33.98713645 H 19.15851193 46.69943337 34.47441070 C 19.93922390 45.36848711 32.32475960 N 19.44175297 44.40121855 31.90865514 S 12.67041936 46.73214639 42.41546442 C 13.01344345 47.93594369 43.74601362 F 13.05184284 49.21810521 43.30925237 F 12.01351698 47.82933027 44.64798222 F 14.18491861 47.70630414 44.38250204 C 14.09193768 47.03661686 41.37936583 C 14.03741979 48.02672603 40.39167609 H 13.13193363 48.61905642 40.27207664 C 15.14014582 48.24335673 39.56898226 C 16.29677989 47.46408221 39.71424267 C 16.33117323 46.45515998 40.68526975 H 17.22891425 45.84482058 40.77204298 C 15.23900490 46.24541285 41.52070104 H 15.26820739 45.47299692 42.28741025 H 15.07162024 48.99930618 38.78593761 N 17.69027897 48.88912632 38.31542740 H 17.15614529 49.64840977 38.72494431 C 18.90323669 49.29731503 37.59791616 C 18.77151130 50.78898295 37.24463879 H 18.66395130 51.38863957 38.15736126 H 17.89323844 50.93986764 36.60306217 H 19.66255206 51.13047216 36.71039751 C 20.09896462 49.11520276 38.45331448 C 21.70560551 48.89591518 33.82842123 C 22.21690946 48.28393013 32.68621708 H 23.07370756 48.73146597 32.18773654 F 22.79778250 50.02312676 35.62097862 N 21.03473066 49.02333841 39.13453555 C 22.33007714 50.16668157 34.35714161 F 21.43799782 51.19955103 34.37403153 F 23.37482668 50.56886693 33.58925931 NAME = C10H14N2O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H14N2O2/c1-2-7-14-9-5-3-8(4-6-9)12-10(11)13/h3-6H,2,7H2,1H3,(H3,11,12,13) # SMILES : CCCOc1ccc(cc1)NC(=O)N # Smarts: Unknown # Reference code: JULTUF01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.58018704 33.26831800 34.64399516 C 35.77695306 33.11739058 35.58403918 C 35.50449880 33.58657275 37.00418935 C 34.94673004 35.62398670 38.14338403 C 34.53917730 35.73352896 40.53810729 C 34.86459217 35.00067609 39.39329363 H 34.82238983 32.91019636 33.63483778 H 34.26984339 34.31767817 34.56402417 H 33.71656254 32.69075595 35.00448767 H 36.08474207 32.06155566 35.64089432 H 36.64274524 33.67280865 35.19195613 H 36.36947891 33.37606488 37.65734169 H 34.62422959 33.06590508 37.42389972 H 34.48569220 35.24300908 41.50519532 H 35.05562516 33.93523228 39.50066951 O 34.09790419 36.45757042 43.33730260 N 33.94215956 37.91819987 41.54798288 C 34.69855663 37.00105975 38.05437565 C 34.37496088 37.72741030 39.19002420 C 34.28898102 37.10725283 40.44906531 C 33.84568944 37.56717145 42.88229877 H 33.84103008 38.90292225 41.33030662 H 34.76451280 37.48654084 37.08160418 H 34.18331274 38.79898782 39.09997032 N 33.47623045 38.63927830 43.70071250 H 33.23816994 38.33431052 44.63804754 H 32.84077760 39.33646699 43.32618547 NAME = C16H17NO3(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H17NO3/c1-3-20-15-10-6-7-12(16(15)18)11-17-13-8-4-5-9-14(13)19-2/h4-11,18H,3H2,1-2H3/b17-11+ # SMILES : CCOc1cccc(c1O)/C=N/c1ccccc1OC # Smarts: Unknown # Reference code: KACPEL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.86197647 50.39388073 43.76912782 H 45.77359480 49.51689615 43.13129126 C 44.79940802 50.72234587 44.63150362 H 43.90984188 50.09439309 44.64521555 C 44.88915776 51.83133186 45.44855539 H 44.07275281 52.09813026 46.12088928 C 46.13470066 53.79867460 46.28058635 H 45.25333746 54.03261374 46.90094559 H 46.21246461 54.81097990 48.81175898 C 47.12487471 52.31786139 44.55926817 C 47.01532136 51.17424478 43.72165062 C 48.04989685 49.81158387 42.04925662 H 47.92191803 48.88943044 42.64342831 H 47.18436376 49.89872112 41.36879893 C 49.35087862 49.78228817 41.27348983 H 49.36029015 48.92355185 40.58927209 H 49.47262233 50.69838959 40.68209809 H 50.20784328 49.69396930 41.95288344 O 48.23303696 53.05901897 44.49497132 H 48.09384336 53.82061812 45.16744608 O 48.09277861 50.94492601 42.92166928 O 48.62712207 56.62312597 45.47380007 C 47.32286199 55.63665979 47.16543485 C 46.77086320 55.67602739 48.45354456 C 46.96731889 56.77271179 49.29157517 H 46.54047313 56.77530734 50.29372181 C 48.11573251 56.73257724 46.73007784 N 47.19383205 54.54983563 46.30049191 C 49.46483291 57.67157687 44.99860209 H 48.91868702 58.62585116 44.92952447 H 50.35143857 57.80298056 45.63898489 H 49.78252371 57.36296778 43.99798482 C 47.73130930 57.84984901 48.84653147 H 47.89702233 58.71073905 49.49374171 C 48.30709355 57.83154346 47.57310603 H 48.90540668 58.67831302 47.24411116 NAME = C26H42O3:GW5000.v0 # Number of atoms: 71 # Common name: Unknown # InChI=1S/C26H42O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-18,22-25,27-29H,3,5-9,12-16H2,1-2,4H3/b21-11+/t17-,18+,22-,23+,24-,25-,26-/m1/s1 # SMILES : C[C@@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](O)C(=C)[C@@H](C1)O)C)O # Smarts: Unknown # Reference code: KAKTOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.55551693 17.16657309 15.16123663 O 36.70692854 15.30442405 16.84529069 O 40.61733965 17.25268005 16.67417592 H 40.58502828 17.03648977 15.72868754 C 41.70293196 14.39850101 24.64791706 H 41.70865320 14.64467522 25.71816603 C 39.42140765 17.99759492 16.97986551 H 39.45397211 18.97968708 16.47450211 C 37.89036402 15.97055065 17.27382514 H 38.70188988 15.25122098 17.08147890 C 39.83077468 15.25760110 20.96241221 H 38.93732115 14.66039443 20.77051018 C 41.97746244 15.44565709 22.31792966 H 42.14007478 16.39818911 21.79959472 C 39.18569563 14.71240217 24.57025563 H 39.21553010 15.63485120 23.97706842 H 39.20901892 14.99644041 25.63096975 H 38.21172885 14.24297978 24.37966255 C 40.68733557 14.78488072 21.90011949 C 37.86710056 16.25405016 18.79666523 H 36.99778593 16.90967176 18.99670579 H 37.68847069 15.30795448 19.31952389 C 40.35921276 13.77774260 24.22201370 C 39.41383701 18.21406191 18.50070480 C 39.97921298 16.46575771 20.18513506 H 40.87254499 17.06773440 20.36908377 C 39.12705482 16.93980946 19.24538856 C 40.43779228 13.52609745 22.67664334 H 41.34372011 12.89898438 22.54850872 C 38.18898545 17.24946620 16.51796833 C 39.23771183 12.62962645 22.38177775 H 39.36540749 12.05940045 21.45257973 H 38.31994956 13.22344432 22.26532298 C 37.42561387 17.71429190 15.52213769 H 37.66466095 18.65690557 15.02778786 C 39.40961487 10.57328966 26.41609791 H 38.89277873 10.11177676 25.56122739 H 40.41104130 10.10724827 26.44804954 C 39.57652524 12.08608220 26.15354476 H 38.57003059 12.53846851 26.22082191 C 36.47187381 8.86566494 29.50407120 H 36.07188530 8.42693316 30.42649327 H 35.74651164 8.69861265 28.69674573 H 36.57518450 9.94695815 29.66185667 C 37.81396638 8.23439446 29.16086127 H 37.67415291 7.13799892 29.09354440 C 38.63693468 10.21204181 27.68846857 H 37.66730096 10.73564363 27.67496830 H 39.16621878 10.56862079 28.58389311 C 39.14343115 11.72216933 23.63222890 H 39.42253659 10.68831576 23.39314271 H 38.11073878 11.68315298 24.00940837 C 38.40965490 8.70364405 27.82326465 H 37.75583613 8.34573283 27.00980150 H 39.37108516 8.17801059 27.67883569 C 40.09672182 12.31969031 24.71708738 H 41.06958997 11.79853056 24.64016098 C 40.45583072 12.72260214 27.23807428 H 40.45292490 13.81743959 27.18776200 H 41.49969235 12.38592849 27.14742111 H 40.10666641 12.45051234 28.24231786 H 42.49477137 13.64395309 24.49936155 H 42.81190050 14.78412084 22.02091537 C 42.04532611 15.66209712 23.84324417 O 38.68976578 8.52567911 30.26805626 H 39.54593661 8.10807280 30.08597011 H 40.37885600 18.64251238 18.80377428 H 38.63369668 18.96537309 18.71708437 H 41.35630860 16.47519997 24.11893859 H 43.05206898 16.01054343 24.11772425 NAME = C19H21NO(4):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C19H21NO/c1-2-3-11-16-15-12-7-8-13-17(15)20-19(21)18(16)14-9-5-4-6-10-14/h4-10,12-13,16,18H,2-3,11H2,1H3,(H,20,21)/t16-,18+/m1/s1 # SMILES : CCCC[C@H]1[C@H](c2ccccc2)C(=O)Nc2c1cccc2 # Smarts: Unknown # Reference code: KENYAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 7.10232055 15.66833909 34.03767009 C 6.87903562 16.07402851 36.14566388 H 6.47595833 15.08837548 36.37748662 C 7.03990436 17.02385073 37.15563699 H 6.75939876 16.78610751 38.18191169 C 7.55124887 18.28486709 36.85231179 C 11.70264683 18.39302896 31.68141367 H 12.11231340 18.02471245 30.74131949 C 10.54381720 19.16708181 31.66980366 H 10.04034852 19.39343365 30.72852574 H 8.45441732 20.73898845 32.00195084 C 10.01241941 19.64309772 32.87334894 C 10.64330858 19.36023924 34.09861011 C 11.78534312 18.55916181 34.08639114 H 12.26629130 18.31790410 35.03532326 C 12.32205593 18.07645540 32.89116559 H 13.21736009 17.45636501 32.90479642 N 8.82916652 20.39549700 32.88233108 C 8.02509917 20.61661529 33.98345586 C 8.52363321 19.99228568 35.28749394 H 8.15226315 20.66307366 36.07439849 C 7.91498188 18.62207667 35.54124829 C 7.74293018 17.66252016 34.53472089 H 8.00542923 17.89459881 33.50335615 H 7.66709127 19.02662963 37.64460965 C 10.07478178 19.97381223 35.35443927 H 10.36140879 19.34654731 36.21328139 O 6.99033054 21.26376047 33.89551216 C 10.62481269 21.39952438 35.60122550 H 10.35986967 22.04855482 34.75011794 H 10.09497250 21.81398326 36.47510082 C 12.13228269 21.47065347 35.84486051 H 12.67102166 21.08947681 34.96297447 H 12.40072670 20.79821850 36.67838654 C 12.62376047 22.88646814 36.16009628 H 12.35118939 23.55657119 35.32828716 H 12.08758221 23.27083586 37.04337988 C 14.13152651 22.96028343 36.40380532 H 14.43024566 22.32724669 37.25203628 H 14.45477321 23.98608321 36.62629369 H 14.69503948 22.61807113 35.52374070 NAME = C33H45N7:GW5000.v0 # Number of atoms: 85 # Common name: Unknown # InChI=1S/C33H45N7/c1-36(2)30-13-7-27(8-14-30)25-34-19-21-39-23-24-40(33(39)29-11-17-32(18-12-29)38(5)6)22-20-35-26-28-9-15-31(16-10-28)37(3)4/h7-18,25-26,33H,19-24H2,1-6H3/b34-25+,35-26+ # SMILES : CN(c1ccc(cc1)[C@@H]1N(CC/N=C/c2ccc(cc2)N(C)C)CCN1CC/N=C/c1ccc(cc1)N(C)C)C # Smarts: Unknown # Reference code: KERSIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 54.03236515 59.78001306 78.08875514 N 55.32477134 58.49291601 71.90100061 N 54.24524657 53.78747708 78.12279127 C 54.78653862 58.61784525 77.61713185 H 55.81798999 58.59538751 78.06987654 C 53.59304936 57.90883359 79.48654686 H 52.62851823 57.46615123 79.76970387 C 53.54315034 59.44824715 79.43023816 H 52.52700015 59.83999606 79.58162901 C 54.93766916 58.59143219 76.11811811 C 56.19194048 58.53470322 75.51149973 C 56.33528253 58.51875730 74.12592123 C 55.20170287 58.54788606 73.28326962 C 53.93108835 58.62407514 73.90644124 H 53.02639806 58.67281122 73.30474551 C 53.81147691 58.63919447 75.28914184 H 52.82574088 58.69778190 75.75046287 C 56.63405269 58.64913817 71.29836285 H 56.54500633 58.51533332 70.21502528 C 54.17249278 58.78451560 71.07017652 H 53.80289025 59.82110947 71.18864003 H 53.34132191 58.10036584 71.29173860 H 54.44618243 58.63731081 70.01999505 C 54.59916744 56.20634818 78.02013595 H 55.42370911 56.07014095 78.75427367 H 55.03967137 56.12344279 77.01632027 C 53.58298581 55.07069430 78.19890243 H 53.12202972 55.15257439 79.19791798 H 52.77660936 55.18885407 77.44740280 C 53.85998516 52.96855490 77.21776640 H 53.03723624 53.23414960 76.52074635 C 54.44244747 51.64508215 77.02024062 C 55.49052305 51.15767869 77.82127138 C 55.54239104 49.04944346 76.58982664 C 54.47661924 49.53533450 75.79503351 H 54.05272390 48.92057770 75.00478442 C 53.95290983 50.80300606 76.01057742 H 53.13272556 51.15082371 75.37902774 C 55.46933536 46.89164576 75.43067616 H 55.39987395 47.33915973 74.42837801 H 54.45234138 46.58926372 75.74148666 H 56.08296728 45.98909357 75.34710120 C 54.72459081 61.04855518 77.96651532 H 55.22926531 61.06852965 76.98987811 H 55.50781079 61.18212202 78.74493010 H 54.34513245 57.57344346 80.23250038 H 54.18816105 59.88421696 80.22012580 N 54.47481960 63.48335349 77.93373665 C 53.75232397 62.23467227 78.03137123 H 52.98716259 62.11217089 77.23852869 H 53.23052562 62.22054458 79.00341964 C 54.19110203 64.26252588 76.95875506 H 53.40573591 63.99124371 76.22184502 C 54.84772538 65.54505882 76.72684991 C 55.86829455 66.02994633 77.56413490 H 56.17621790 65.41927658 78.41256594 C 56.48034509 67.24759884 77.32482720 C 55.07812997 67.56366910 75.37563699 C 54.47540001 66.33948596 75.63214165 H 53.69293760 65.98378470 74.95848594 N 56.09556230 47.80307929 76.36904179 H 57.08617484 58.50941868 76.13794020 H 57.33717731 58.48507433 73.70509323 H 57.33196285 57.88462352 71.66810790 H 57.08382198 59.64270754 71.48815501 H 55.87470735 51.79612995 78.61647264 C 56.02619981 49.89781123 77.62058969 H 56.82995491 49.56316171 78.27234570 C 57.06113460 47.26100254 77.30653433 H 56.63371367 47.09033237 78.31158196 H 57.92889396 47.92770830 77.41395714 H 57.42744345 46.30272470 76.92477015 N 56.68083037 69.29152979 76.00544001 H 57.27087764 67.57472669 77.99628546 C 56.09354955 68.06116067 76.22717784 H 54.75692666 68.13443242 74.50777006 C 57.83532931 69.69640631 76.78531819 H 58.71415801 69.04699244 76.61872084 H 57.60924068 69.69443196 77.86144834 H 58.11001515 70.71918154 76.50842051 C 56.38884504 70.02181792 74.78705305 H 55.31016468 70.21199731 74.68667395 H 56.72857644 69.49164947 73.87828258 H 56.89295762 70.99270949 74.82393104 NAME = C22H27BrO2:GW5000.v0 # Number of atoms: 52 # Common name: Unknown # InChI=1S/C22H27BrO2/c1-21(2)14-19-18(21)10-5-15-4-3-12-22(19,13-11-15)25-20(24)16-6-8-17(23)9-7-16/h4,6-9,18-19H,3,5,10-14H2,1-2H3/t18-,19+,22+/m1/s1 # SMILES : Brc1ccc(cc1)C(=O)O[C@@]12CC[CH][C](CC1)CC[C@@H]1[C@@H]2CC1(C)C # Smarts: Unknown # Reference code: KIJHUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 98.64726300 97.44660344 95.37847904 H 98.40138595 97.45898597 93.17141989 H 98.04506621 97.92063854 96.16686088 H 98.31982890 96.39922436 95.33472087 C 98.66046995 99.42620884 93.82938669 H 98.47680368 100.84254933 92.18338323 H 97.84268156 100.74647867 95.30895303 C 103.00004774 98.60968170 94.45365555 C 100.14025502 97.48201289 95.77371544 C 103.26794836 97.82140647 91.96603049 H 102.92471297 97.52827351 94.63650826 H 100.89478082 98.12701168 93.03165095 H 100.72176514 96.89161330 95.05027972 H 102.98406342 98.07814886 90.93380464 H 102.76498912 96.87961636 92.22747724 H 104.35277400 97.63683061 91.97308835 Br 106.25645530 98.91161599 102.07370187 C 101.40534658 98.69428558 98.24956451 O 100.28176756 98.45249473 98.65885345 C 102.60670850 98.75910083 99.13777099 C 102.41911316 98.55953770 100.51148419 C 103.49710244 98.60402417 101.39051645 C 104.77299351 98.84985785 100.88132013 C 104.98559828 99.05089802 99.51714363 C 103.89720781 99.00497661 98.64923860 H 100.25524274 96.99327346 96.74761950 H 101.41122645 98.36819710 100.87766795 H 103.35150486 98.44973157 102.45785612 H 105.98869522 99.24027811 99.13999475 H 104.04730519 99.15880583 97.58275208 C 100.74101740 98.91245115 95.86228615 C 101.65131502 99.33346523 94.68342580 C 102.88999408 98.93679086 92.93371152 C 101.34819910 99.12133500 93.16496296 C 100.54270944 100.14737371 92.37055692 C 99.00324479 99.91219654 92.44916886 C 98.83586357 100.43782130 94.94473956 C 99.68809746 99.99691045 96.16107016 C 103.63153478 100.22837638 92.57543925 H 101.86307367 100.40423860 94.83851638 H 103.87628763 98.99375740 94.99189288 H 100.78401255 101.16029489 92.72835531 H 100.84768012 100.12013009 91.31251075 H 98.71401003 99.15056624 91.71086043 H 99.27579683 101.34696130 94.51178663 H 103.39145403 101.05512385 93.25800100 H 103.39309773 100.55991277 91.55455904 H 104.71847066 100.06704596 92.62396025 O 101.74528621 98.93000349 96.96402856 H 100.22928066 100.87407207 96.54440030 H 99.04811167 99.65084668 96.97810699 NAME = C9H12O4(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8-/m1/s1 # SMILES : O[C@H]1C=C(C(=O)O[C@@H]1C)[C@@H]1O[C@H]1C # Smarts: Unknown # Reference code: CIHPUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.60973135 27.15827198 26.62925138 O 26.07963125 28.25081050 26.62896033 H 26.29246403 23.98822779 27.07579880 H 26.51010603 24.88669498 23.42574701 H 25.56614849 23.96125471 24.61589667 H 26.58711147 26.85405520 30.36576406 H 26.11027316 29.33020810 30.81989835 C 27.44998236 26.66101397 27.75009336 C 27.74082905 25.35346471 27.85086664 H 28.30126875 24.96990702 28.70546814 C 27.29478564 24.38158759 26.80570374 O 28.24587388 23.31347827 26.76273418 H 27.84472964 22.56778132 26.29124631 C 27.20265430 25.10706578 25.45520415 H 28.22612318 25.41386600 25.17820022 C 26.57842638 24.28884314 24.34236329 H 27.19361124 23.40672035 24.12019986 C 27.83854874 27.67364702 28.76384661 H 28.13863916 28.64361532 28.35447368 O 28.62467983 27.21127762 29.87337360 C 27.28037275 27.67143774 30.13325413 C 27.12360246 28.92402474 30.94491636 H 27.84712812 29.68776253 30.63415714 H 27.27716616 28.71497545 32.01271769 NAME = C12H16O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H16O/c13-7-8-9(1-2-9)12(8)10(3-4-10)11(12)5-6-11/h8,13H,1-7H2/t8-/m0/s1 # SMILES : OC[C@@H]1[C@]2(C31CC3)C1(C32CC3)CC1 # Smarts: Unknown # Reference code: KOVBIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.13112087 36.45345410 34.16146211 C 24.04801135 37.45686287 34.12540625 C 23.77556754 38.80444410 34.68138977 C 22.73342433 37.68799603 34.77416807 C 25.43058363 35.18219778 34.86646353 C 25.04403141 37.35708260 31.52509646 C 24.02435682 36.25992618 31.65102780 C 22.70732393 35.91065386 31.06647588 C 23.84824081 34.89328724 31.09876880 H 23.58378390 39.62242161 33.98621815 H 24.28713519 39.09853323 35.59841813 H 21.85024964 37.76431331 34.13982638 H 22.55382888 37.24197560 35.75290114 H 24.95400258 34.99991349 35.83012144 H 25.60221227 34.28798393 34.26717834 H 24.66888037 38.33746324 31.20792374 H 21.86832772 35.75402964 31.74467599 H 22.43995790 36.33691907 30.09939225 H 24.34151946 34.65583722 30.15661034 H 23.76443978 34.06184119 31.79859607 O 26.56449893 36.87395622 29.65254698 C 26.46893040 36.30256253 34.78624799 C 26.44459799 37.02342163 31.07601062 H 26.67720185 36.86565954 35.69658810 H 27.33365722 36.15055108 34.14032184 H 26.74332515 36.05216800 31.49306512 H 27.15937468 37.77928103 31.44931383 H 26.32158051 37.71919159 29.24436183 NAME = C23H25NO6S2:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C23H25NO6S2/c1-14(2)19-17-8-6-7-9-18(17)31-21(23(26)30-5)20(22(25)29-4)24(19)32(27,28)16-12-10-15(3)11-13-16/h6-14,19H,1-5H3/t19-/m1/s1 # SMILES : COC(=O)C1=C(Sc2c([C@H](N1S(=O)(=O)c1ccc(cc1)C)C(C)C)cccc2)C(=O)OC # Smarts: Unknown # Reference code: KUKZOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 49.40722044 59.95264530 48.56681503 C 50.74540007 64.21001096 46.04284003 H 51.62000923 64.80157452 45.77333431 C 51.30683886 60.64146237 46.42014539 C 49.88351898 63.73381473 45.05674184 H 50.08270787 63.96415276 44.01054141 C 48.78892289 62.94867980 45.41306135 H 48.12099778 62.55612591 44.64699978 S 50.66133985 60.45433099 49.08525792 C 49.20019833 62.84040780 49.23530207 H 49.37398004 63.79126240 49.76715967 C 49.38478335 63.14251034 47.76468793 C 51.39307938 62.63750502 50.38330395 C 50.49278554 63.92620030 47.39039067 C 47.80767773 62.35538816 49.69421815 H 47.51405498 61.48816597 49.08553325 C 48.55620103 62.64779968 46.75615121 H 47.71776099 62.00769225 47.02481470 C 46.78766212 63.48589339 49.49088732 H 46.74434455 63.84141759 48.45354207 H 47.03233562 64.34893919 50.12877525 H 45.78226539 63.14472633 49.77036818 C 47.82758595 61.91262832 51.16093871 H 46.81056821 61.65407357 51.48498497 H 48.19659893 62.71446359 51.81760234 H 48.47006877 61.04148531 51.32365030 N 50.32457543 61.98915033 49.74075775 O 51.10986798 61.67559822 52.56698377 O 51.40119769 59.74656004 50.10722765 C 53.47062013 61.39097420 45.59648752 C 53.92019178 61.47539455 46.92414352 C 52.16120640 60.95405979 45.36522447 H 51.79463062 60.87031177 44.34147215 C 54.37975303 61.76365890 44.45745976 H 53.88764211 61.62580388 43.48735926 H 55.29496327 61.15475004 44.46280453 H 54.69447178 62.81464705 44.53212921 S 51.57295318 64.77671557 48.51539922 C 51.92220055 63.81509112 49.94620416 C 51.77189269 60.75476982 47.72872479 C 52.96360400 64.54655296 50.74340320 C 51.85230771 61.99837675 51.66724959 C 53.59930067 65.22762291 52.90893452 H 53.85012587 66.24309050 52.57995806 H 54.50889078 64.61351218 52.90488940 H 53.14592364 65.24161727 53.90344412 C 53.08950922 61.15137905 47.99008953 H 53.45868761 61.20450319 49.01232464 H 54.94099131 61.80195677 47.12720345 C 53.72267946 61.25475832 52.88740113 H 53.28935840 60.26034655 53.04875240 H 53.48975659 61.89268504 53.74978898 H 54.80342814 61.18657822 52.73617405 O 53.20008783 61.83388477 51.67609800 O 52.60171299 64.64563941 52.04466756 O 53.97946950 65.01658255 50.27366226 NAME = C23H30O3:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C23H30O3/c1-15-7-6-8-16(2)14-20(21-19(13-15)23(21,3)4)26-22(24)17-9-11-18(25-5)12-10-17/h8-13,19-21H,6-7,14H2,1-5H3/b15-13+,16-8+/t19-,20-,21-/m0/s1 # SMILES : COc1ccc(cc1)C(=O)O[C@H]1C/C(=C\CC[C]([CH][C@H]2[C@@H]1C2(C)C)C)/C # Smarts: Unknown # Reference code: LALKEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.11962249 35.38479823 29.29625417 C 30.04569589 34.32840230 29.25512652 H 29.79439071 33.43666313 28.68241933 C 29.41678941 36.54518163 30.02664836 C 26.99265555 36.22459649 28.59718239 H 28.71424578 37.37422602 30.07327539 H 26.16709174 35.85546009 27.98122354 H 27.39097281 37.15132029 28.15542295 H 26.62415883 36.43172796 29.61402632 O 33.68122437 34.74331677 31.38029076 C 33.04372505 35.27667504 35.04020736 C 32.86233951 35.64858923 31.37416526 C 31.55949489 35.59238459 30.66686342 C 31.24778244 34.43501141 29.93257820 H 37.23727101 36.06664418 32.22254689 H 38.04780597 35.17581017 34.78131323 H 35.84571290 35.64201411 34.69576156 H 34.68349882 35.98167218 32.92929845 H 33.81511528 34.78430982 34.43879645 H 33.01912127 34.77556312 36.01866970 H 32.08015226 35.09214292 34.54354635 H 31.97400386 33.62366601 29.90853938 O 33.03386810 36.83211561 32.02435478 C 37.48288946 37.00422594 32.73474968 C 38.66864988 36.93935932 33.65048267 C 38.31011432 36.22055759 35.00420357 C 37.15053752 36.91160128 35.67740292 C 35.90762468 36.54820313 35.30193796 C 34.66464760 37.32870840 35.40787528 C 33.86772590 37.60041156 34.10952435 C 34.27119595 36.98639753 32.79239773 C 35.26863858 37.78580477 31.92562438 C 36.59348056 38.00993323 32.62838572 C 33.26347476 36.76642468 35.22294879 C 32.16766401 37.43149813 36.03415665 C 36.76321402 39.36289924 33.26006617 C 37.48149951 38.09584713 36.54035380 C 30.63098568 36.63906058 30.70378899 H 34.71398024 38.19446663 36.07005273 H 33.47106000 38.61505382 34.01548590 H 39.05882567 37.94226400 33.87398702 H 39.49215719 36.38139483 33.18013453 H 39.21052178 36.20295800 35.63763142 H 34.80619782 38.74413015 31.64413404 H 35.41575739 37.21101311 30.99996329 H 32.35142520 38.50791560 36.15634098 H 31.19016605 37.31237008 35.54284503 H 32.09561856 36.98745430 37.03828566 H 36.02458745 39.52162060 34.06071383 H 36.59267928 40.15431998 32.51407066 H 37.75841643 39.51491129 33.69059117 H 38.04804342 37.77330229 37.42848521 H 36.59320218 38.63281426 36.89223656 H 38.12224580 38.81992199 36.01283330 H 30.86228233 37.53852037 31.27088838 NAME = C25H16N2O7:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C25H16N2O7/c28-25(17-1-9-21(10-2-17)33-23-13-5-19(6-14-23)26(29)30)18-3-11-22(12-4-18)34-24-15-7-20(8-16-24)27(31)32/h1-16H # SMILES : O=C(c1ccc(cc1)Oc1ccc(cc1)N(=O)=O)c1ccc(cc1)Oc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: LENNAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 0.15368222 26.16581406 31.40701324 C 1.00517299 23.52443416 33.65958643 C 1.16328629 24.62210265 32.81259488 N -0.01883903 25.18990299 32.14272030 O -1.11007322 24.65467115 32.35775327 H 11.69967982 22.06885679 37.85650498 H 6.79523429 22.06878850 34.15127642 H 2.03525793 22.13982384 34.96252442 O 9.24744642 26.86932565 36.00377255 C 9.24744423 25.64001817 36.00385548 C 10.49911998 24.88986080 36.33198479 C 7.99578178 24.88982888 35.67574276 C 10.49486412 23.64427854 36.97824595 C 8.00004022 23.64422295 35.02952363 H 9.55050852 23.16717633 37.23733989 H 8.94439544 23.16711227 34.77044302 C 11.68963128 23.02551483 37.33663533 C 6.80527498 23.02545284 34.67113542 C 5.59501263 23.64482034 34.98021197 C 5.56536112 24.88149307 35.63585420 H 4.61204770 25.34495363 35.88636070 C 11.73105458 25.50145984 36.04660247 C 6.76384472 25.50141561 35.96113478 H 11.72705076 26.47350463 35.55486504 H 6.76784017 26.47346445 36.45286336 O 4.43722317 22.94224722 34.69137653 C 3.38003356 23.56500447 34.07469115 C 2.11964939 22.99438163 34.29355443 C 2.41511049 25.19112674 32.58209909 H 2.49819543 26.03736723 31.90413288 C 3.53308034 24.66039943 33.21360487 H 4.51826549 25.08676334 33.03523760 H 16.45965461 22.13980682 37.04542420 H 18.48229656 23.10759206 38.19583264 C 12.89989071 23.64487203 37.02753283 C 12.92954201 24.88154925 36.37189860 H 13.88285430 25.34501521 36.12139645 O 14.05768488 22.94228298 37.31633001 C 15.11481290 23.56497547 37.93317893 C 16.37521398 22.99434712 37.71440964 C 17.48964520 23.52438310 38.34847168 C 17.33146769 24.62204489 39.19545956 C 16.07961794 25.19103221 39.42590799 H 15.99648382 26.03724587 40.10390053 C 14.96169286 24.66031937 38.79431386 H 13.97649078 25.08666329 38.97263536 N 18.51353900 25.18993723 39.86534870 O 19.60480545 24.65474083 39.65038590 O 18.34095351 26.16590321 40.60096853 NAME = C23H22O2Si:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C23H22O2Si/c24-23-17-16-19(25-23)18-26(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19H,16-18H2/t19-/m1/s1 # SMILES : O=C1CC[C@@H](O1)C[Si](c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: LEYXET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.03674026 12.34298457 32.51769311 H 27.82444328 16.03448658 32.75744378 C 28.99990264 15.37687631 36.80452810 H 29.01819673 14.43481264 37.37584956 H 29.88623034 15.35713462 36.15139816 H 27.80831780 15.63450033 39.21000558 C 25.90268546 15.09865015 36.66058637 C 24.75083319 15.87963260 36.47054872 H 24.75227496 16.67430925 35.72334789 C 23.59497452 15.65652049 37.22270135 H 22.71324434 16.27686370 37.05932170 C 23.56733629 14.64079573 38.17866263 H 22.66648111 14.46672005 38.76739371 C 24.69748599 13.84323405 38.37401430 H 24.67993884 13.04169134 39.11300524 C 25.84864857 14.07142962 37.62100946 H 26.71798779 13.43056220 37.78254758 C 27.69099957 13.88313230 34.48208729 C 26.59691950 13.06315152 34.15632203 H 25.62494026 13.25270700 34.61430028 C 26.73171153 12.00231709 33.25905778 H 25.86937868 11.37818837 33.02289657 C 27.96803370 11.73966211 32.66729232 C 29.06767308 12.54282782 32.97572765 C 28.92764424 13.60230556 33.87287751 H 29.80082496 14.21866501 34.09491694 C 27.38792387 16.95199890 34.66771518 C 27.61661540 16.96846675 33.28117820 O 30.42659641 16.46015804 38.44344664 Si 27.48035923 15.34506753 35.65445185 C 27.57739539 18.16099741 32.55567017 H 27.75762828 18.14762959 31.48039092 H 27.27359631 20.29777071 32.63802974 C 29.13117002 16.54947479 37.75378357 H 29.16108026 17.49416216 37.18524001 C 28.10326373 16.64412451 38.89154926 H 27.18962840 17.16607288 38.58349952 C 28.88882950 17.34811606 39.99402406 H 28.82928338 18.44509969 39.91526477 H 28.60559844 17.07794997 41.01650061 C 30.33210442 16.94326140 39.72038723 C 27.30489412 19.36620822 33.20335715 C 27.06739628 19.37312843 34.57941805 H 26.84774583 20.31018146 35.09189225 C 27.10849954 18.17916506 35.29938113 H 26.90473364 18.20892439 36.37152173 O 31.28602239 17.01275772 40.45538783 NAME = C28H34N2O4Si:GW5000.v0 # Number of atoms: 69 # Common name: Unknown # InChI=1S/C28H34N2O4Si/c1-21(25(31)24(30-29)26(32)33-5)28(19-13-8-14-20-28)34-35(27(2,3)4,22-15-9-6-10-16-22)23-17-11-7-12-18-23/h6-7,9-13,15-19,21H,8,14,20H2,1-5H3/b30-24+/t21-,28+/m0/s1 # SMILES : [N][N][C](C(=O)[C@@H]([C@@]1(CCCC=C1)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)C)C(=O)OC # Smarts: Unknown # Reference code: LICTUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.71517829 16.77972206 25.08802093 H 32.51497686 15.76326082 25.90652849 H 34.25967784 15.42911003 26.10425376 C 32.38605359 15.42489411 28.74069258 H 32.55733451 14.55340807 28.09577381 H 31.48614599 15.93157565 28.36177959 C 32.16081978 14.98834767 30.18786182 H 31.32437829 14.27699046 30.23815737 H 33.04543092 14.44705145 30.55466844 H 31.96812656 15.91478413 32.14927622 C 33.58414996 16.37800193 28.60121938 C 35.96959581 15.90713852 31.28065737 C 35.26030021 15.28269159 32.32233175 H 34.81483345 14.30066509 32.15906864 C 35.09689507 15.89673284 33.56418277 H 34.53325822 15.39181253 34.34957034 C 35.79532108 13.23995938 29.79308021 C 36.52952276 12.51737414 30.75094431 C 34.79907514 11.13419607 29.06267950 H 34.11988999 10.59730050 28.39944926 C 34.93207605 12.51902360 28.95086516 H 34.35728977 13.05421009 28.19434626 C 37.63540833 15.42134219 28.58439977 O 34.80663943 15.61774333 28.55940984 Si 36.01868745 15.10133902 29.56863583 C 33.58507512 17.14741130 27.22646142 H 34.54152862 17.68102611 27.21430508 C 32.45983865 18.17299519 27.17513166 C 32.81359693 19.61555772 27.35789019 C 34.11644071 20.26853157 27.55598626 C 35.17846713 22.36139699 27.86427800 H 34.86915645 23.40791202 27.92842113 H 35.86425836 22.21259788 27.02148017 H 36.82806701 17.18347539 27.53820165 N 31.75888762 20.41364916 27.33121070 N 30.78890088 20.99327819 27.29444425 O 31.29098195 17.86255976 26.97837646 O 35.19771799 19.71263301 27.62036859 O 33.95841953 21.61892035 27.66436846 C 31.88933709 16.19674641 31.08749773 H 30.85121710 16.55205215 30.95302996 C 32.84093784 17.32122058 30.81016395 H 32.92781824 18.10476574 31.56690344 C 33.61672339 17.38731622 29.72272272 H 34.34368187 18.19460832 29.61738920 H 35.67378820 22.04815864 28.79136985 C 35.65386179 17.15429653 33.80011841 H 35.52739087 17.63830679 34.76891276 C 36.38068302 17.78497355 32.78882798 H 36.82643800 18.76442234 32.96596282 C 36.53383783 17.16683318 31.54799132 H 37.08598739 17.69407150 30.77090880 C 37.72000680 16.88173166 28.10161409 H 37.84774617 17.59768525 28.92374747 C 37.61384041 14.50445527 27.34323138 H 38.51683130 14.67878891 26.73463674 H 36.74207942 14.70483130 26.70445091 H 37.59450704 13.44047556 27.61470222 H 37.20427874 13.04316948 31.42934407 C 36.40393823 11.13216910 30.86606427 H 36.98137908 10.59414652 31.61865065 C 35.53605717 10.43701619 30.02152685 H 35.43417012 9.35521915 30.11150017 C 38.86421071 15.07823631 29.44563965 H 39.78921856 15.24442972 28.86835701 H 38.86518172 14.02426822 29.75780129 H 38.92552285 15.69720224 30.35165756 H 38.59064208 17.00284673 27.43526693 NAME = C16H30O4:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C16H30O4/c1-2-4-6-8-12-16(13-9-7-5-3-1)19-17-14-10-11-15-18-20-16/h1-15H2 # SMILES : C1CCCCCCCCC2(CC1)OOCCCCOO2 # Smarts: Unknown # Reference code: LIPQOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.18295172 17.90327780 19.98289851 C 4.78660295 16.59117423 20.67898610 C 5.94027696 15.59106585 20.84981046 C 5.70290256 14.52509673 21.93245167 C 5.67709876 15.07229168 23.36934808 C 7.03026236 15.59508524 23.87513507 C 6.93182216 16.55205134 25.07420856 C 6.29700452 17.91662873 24.75744378 H 4.76206001 18.69173055 22.51174537 H 7.00126015 18.23930919 21.11007084 H 5.67672726 17.66876641 19.02568369 H 4.27048783 18.46347095 19.72107326 H 4.35016955 16.82542235 21.66241465 H 3.97503495 16.10945349 20.11136046 H 6.86962876 16.13409618 21.08120800 H 6.12885728 15.09358740 19.88550125 H 6.48648737 13.75345025 21.85475767 H 4.75035792 14.00922054 21.72747359 H 5.31991830 14.28473922 24.05138222 H 4.92389855 15.87275755 23.43304760 H 7.66766680 14.73854899 24.14530240 H 7.56203303 16.10214092 23.05502461 H 6.34635316 16.06923125 25.87370770 H 7.93879910 16.71112083 25.49330574 H 5.31248335 17.75924304 24.29286332 H 7.66658349 18.18973242 23.08325681 O 7.47149090 20.70200469 22.60302824 O 6.90705085 21.81804696 21.79843896 O 5.53571501 20.64912860 23.97799770 O 6.31027442 21.15712647 25.14146085 C 6.40547003 19.91706432 23.12321830 C 5.43072592 19.42115310 22.03659285 C 7.17116011 18.79553829 23.85297475 C 7.66544284 22.96854294 22.15254902 C 7.57792740 23.37038246 23.62507216 C 6.13660309 23.43904219 24.16199815 C 5.87458445 22.49724110 25.33752129 H 4.80084310 20.26925154 21.73676990 H 6.49318425 19.62238303 20.16894626 H 6.09494389 18.45577074 25.69256694 H 7.97163873 19.26247270 24.44213653 H 8.71881445 22.83749819 21.84820187 H 7.21610681 23.73555023 21.49964473 H 8.15657565 22.64233575 24.20953144 H 8.08991382 24.33818762 23.73196350 H 5.43020385 23.18449275 23.36032621 H 5.88274671 24.45662813 24.49408574 H 4.80612222 22.51233436 25.61600399 H 6.46100752 22.78965421 26.22471216 NAME = C26H19BrO5:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C26H19BrO5/c1-13-11-14-9-10-20-23(21(14)18(28)12-13)24-16-6-4-8-19(22(16)26(31-20)32-24)30-25(29)15-5-2-3-7-17(15)27/h2-10,13,24,26H,11-12H2,1H3/t13-,24-,26+/m0/s1 # SMILES : C[C@@H]1CC(=O)c2c(C1)ccc1c2[C@H]2O[C@@H](O1)c1c2cccc1OC(=O)c1ccccc1Br # Smarts: Unknown # Reference code: LIPZEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.47448413 14.42461261 21.40552094 O 6.02390816 14.15202806 20.17968392 C 5.03802626 13.84009724 19.14488502 H 5.53967617 14.03312184 18.19353485 O 3.93096729 14.68417486 19.28883295 C 4.47540107 12.45733254 19.38182289 C 4.90592088 11.18096139 19.05375160 O 6.11280793 10.94268990 18.38975823 C 4.16371936 10.07587387 19.47404225 H 4.49561441 9.07907593 19.18767699 C 3.01663095 10.25924455 20.24937864 H 2.44648869 9.38608217 20.56565101 C 2.59069890 11.53920456 20.62366546 H 1.71456045 11.68869122 21.25132582 C 3.32572785 12.62330806 20.16476380 C 3.22556420 14.11253160 20.43098166 H 2.22185735 14.53476771 20.46731724 C 4.08569430 14.41700050 21.64456017 C 6.26413532 11.42186666 17.10209947 O 5.37965505 11.95518788 16.47616585 C 7.66939011 11.21285832 16.65162962 C 8.01594453 10.95019025 15.31419238 C 9.35468438 10.83382935 14.93797044 H 9.59885083 10.61469684 13.90042338 C 8.70498067 11.35082398 17.59290153 H 8.43697121 11.55096506 18.62862567 O 1.36930954 14.01063183 22.50503680 C 2.16544227 14.55962433 23.26500015 C 1.67894471 15.09006574 24.60496641 H 0.69441928 15.54771503 24.43212225 H 1.48911676 14.20091465 25.23486591 C 2.64395472 16.02893539 25.32890206 H 2.74085762 16.95189846 24.73040101 C 2.13862321 16.40702358 26.72108059 H 2.03991403 15.51749145 27.36140337 C 4.01959999 15.35705121 25.36652737 H 4.75542767 16.00191452 25.86909736 H 3.94904396 14.43887911 25.97979385 C 4.51641821 15.01896668 23.98410047 C 5.88532402 15.03329856 23.70358066 C 6.36610753 14.73265487 22.43579173 C 3.61299030 14.68313562 22.94878982 H 2.82660390 17.10357027 27.22022596 H 1.15300280 16.89003846 26.66979566 C 10.36384814 10.99455428 15.88562561 H 11.40551573 10.91053526 15.57645248 C 10.04014776 11.25452457 17.21779899 H 10.82455953 11.37965936 17.96288892 H 6.59012591 15.28815558 24.49627184 H 7.43333104 14.74284699 22.21661385 NAME = C11H9NO4(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H9NO4/c13-9-6-7-10(14)12(9)16-11(15)8-4-2-1-3-5-8/h1-5H,6-7H2 # SMILES : O=C(c1ccccc1)ON1C(=O)CCC1=O # Smarts: Unknown # Reference code: CILBUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.86451600 16.55537606 17.58629942 O 21.29048343 16.29628066 20.80533783 H 22.49595916 16.32505453 16.67866510 C 19.50363514 16.39708091 23.04713352 C 18.60426177 16.50566203 24.10282382 H 20.25838265 15.61244397 23.02658883 H 18.64872553 15.79653596 24.92876987 O 22.80791541 19.32347472 19.81054518 O 20.24533642 18.13261526 19.90160792 N 21.14225690 18.00955096 18.86782865 C 20.87366790 17.19967578 17.75339088 C 22.09537514 17.33076149 16.85670955 C 23.07719512 18.25315567 17.59874150 C 22.39880974 18.63374801 18.90591875 C 20.43336844 17.13591425 20.89409968 H 21.77455609 17.72715433 15.88504838 H 23.31362833 19.17196711 17.04735058 H 24.03066495 17.76684662 17.83961651 H 18.44238123 19.03740155 21.15774402 C 19.44832933 17.30920631 21.98235026 C 17.64622348 17.52301363 24.10213415 C 17.58879258 18.43233417 23.04340528 C 18.48569407 18.33039464 21.98290372 H 16.94179467 17.60735812 24.92964579 NAME = C27H38N2O9S:GW5000.v0 # Number of atoms: 77 # Common name: Unknown # InChI=1S/C27H38N2O9S/c1-9-27(39(35,36)19-15-13-18(2)14-16-19)20(12-10-11-17-28(33)34)21(22(30)37-25(3,4)5)29(23(27)31)24(32)38-26(6,7)8/h13-16H,9-12,17H2,1-8H3/t27-/m1/s1 # SMILES : CC[C@@]1(C(=O)N(C(=C1CCCCN(=O)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: MAKNET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.87121982 59.61341954 30.69050906 N 48.06803781 59.89756478 30.72622746 C 49.00620005 58.87316802 31.32051507 H 48.44772292 58.35858810 32.10864707 H 50.35924147 58.15092714 36.25359830 H 51.03203137 58.58885528 37.84129362 C 54.82703120 52.59757723 36.30291001 H 53.74448511 52.66582284 36.45491286 H 55.23955434 51.92635226 37.06766474 H 55.02339195 52.15849979 35.31656345 S 55.22127636 56.65741485 30.60823036 O 52.84887561 54.88278954 35.67189423 O 55.10716290 54.80896577 35.25387579 O 55.03849842 53.90626713 32.56752897 O 56.34783051 55.76781298 30.39597387 O 54.67350370 57.43013838 29.50177339 O 51.03139727 57.93836334 33.88053439 O 52.93075492 57.72418503 35.14600314 N 53.75712785 55.55265246 33.64271609 C 54.32324597 54.88396215 32.53544962 C 53.77247987 55.60267469 31.29406846 C 52.73044920 56.53532829 31.83925010 C 52.78771272 56.48204990 33.19569862 C 53.82679753 55.04524616 34.97407622 C 55.50191889 53.96391483 36.41656074 C 55.16515129 54.68777148 37.71959483 C 57.01175220 53.85044918 36.21689827 C 55.60394486 57.77642069 31.94357170 C 56.43608464 57.34780278 32.97912936 C 56.70832434 58.22056188 34.02960842 C 56.17275875 59.51522926 34.05690798 C 55.33497996 59.91543849 33.00411506 C 55.04433365 59.05594496 31.94980429 C 56.51318832 60.46986393 35.16828208 C 53.38457011 54.64021758 30.16268542 C 52.34859916 53.59963019 30.59752266 C 51.85886775 57.43698346 31.02256961 C 50.45070963 56.85815614 30.76399379 C 49.46020739 57.90028997 30.22896967 C 52.12225459 57.44268201 34.11137126 C 52.49803316 58.60518952 36.26335616 C 51.22991240 58.04461664 36.90801076 C 53.68348480 58.50355627 37.22173359 C 52.32260882 60.03331287 35.74556062 H 55.61613745 55.68871024 37.73029551 H 54.08282902 54.78200915 37.85683913 H 57.23647325 53.38563613 35.24924697 H 57.45194760 53.23759932 37.01359253 H 57.48129740 54.84242960 36.24411996 H 56.86321951 56.34653001 32.96108234 H 57.35540457 57.88859051 34.84237838 H 54.90752570 60.91919328 33.00745037 H 54.40348011 59.36961183 31.12774033 H 57.26302268 61.20210195 34.83312263 H 56.92989296 59.94731776 36.03785279 H 55.63404149 61.03978708 35.49744221 H 54.29775281 54.13469589 29.81956073 H 53.00978428 55.23497111 29.31821537 H 51.44252598 54.06522112 31.00641343 H 52.75782271 52.92607959 31.36075818 H 52.05206697 52.98582404 29.73752383 H 52.34950666 57.65091518 30.06398389 H 51.75773815 58.39294628 31.55444444 H 50.06138301 56.42245616 31.69536221 H 50.52182752 56.03803524 30.03572065 H 48.57303494 57.39201678 29.82539611 H 49.91449816 58.46722052 29.40175126 H 49.83636085 59.43789883 31.75328165 H 51.36447726 56.98274589 37.14958772 H 53.79556585 57.47467935 37.58345631 H 53.52764077 59.16205758 38.08564347 H 54.61269688 58.79801186 36.71968690 H 53.22665631 60.36240992 35.21757667 H 52.15337442 60.71131811 36.59274999 H 51.46930822 60.11008446 35.06401963 H 55.57600706 54.12163552 38.56623541 NAME = C12H13ClN4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H13ClN4/c1-17(2)11-9(8-6-4-3-5-7-8)10(13)15-12(14)16-11/h3-7H,1-2H3,(H2,14,15,16) # SMILES : Nc1nc(Cl)c(c(n1)N(C)C)c1ccccc1 # Smarts: Unknown # Reference code: AHUMAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.91322856 18.50930424 27.25574069 H 32.29331948 18.77342437 26.15001406 N 32.60257396 19.27094931 28.20181378 C 32.84789054 18.00215210 28.87202455 H 32.02301602 17.72459898 29.54627819 H 33.76825708 18.03702158 29.45665402 H 32.95783962 17.21356152 28.11138305 C 34.77753446 19.28456754 31.57859522 H 35.78489105 19.26831623 31.16278568 C 34.50497328 18.61496968 32.77005770 H 35.30414904 18.07984255 33.28326844 C 33.21489773 18.62672051 33.30501600 H 33.00215002 18.10243595 34.23647313 N 33.44533564 21.22250481 27.32848806 C 34.21558462 22.30774577 27.44821218 N 34.31632424 23.12353129 26.35619681 H 34.72298954 24.03818044 26.49656223 H 33.64490099 22.99566985 25.61198384 H 31.37127449 20.16574630 26.75594050 N 34.94458483 22.66101245 28.52408813 C 34.80386403 21.86360714 29.57079555 Cl 35.64265896 22.40818238 31.00981959 C 34.02603808 20.70131382 29.62654300 C 33.37265420 20.39275272 28.38569919 C 33.76597425 19.98033134 30.89804590 C 32.20118263 19.31884235 32.64051413 H 31.19286674 19.34226375 33.05453112 C 32.47513028 19.99067591 31.44950813 H 31.68272353 20.53347757 30.93342612 NAME = C12H12ClNO3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H12ClNO3/c1-17-11(16)12(7-9(12)13)14-10(15)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,14,15)/t9-,12-/m1/s1 # SMILES : COC(=O)[C@]1(C[C@H]1Cl)NC(=O)c1ccccc1 # Smarts: Unknown # Reference code: CIMRUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.34788611 19.76266850 17.25610199 O 19.11470671 19.68217840 18.68191385 C 17.84793680 21.66716187 18.66409807 C 16.82929141 22.53096765 17.94403733 C 20.00944580 22.79847830 18.51266349 C 22.41357901 23.39294978 18.62268783 C 18.04938699 20.28070857 18.09698009 C 19.40432676 18.35604478 18.19303056 H 17.05563660 23.58950340 17.83974526 H 16.36570410 22.04542103 17.08772803 H 22.46215608 23.05256894 17.58910229 H 24.49879040 23.91305721 18.75998641 H 18.55290382 17.68731172 18.36794211 H 20.28041878 18.02420448 18.75646730 H 19.62391417 18.38626130 17.11896755 Cl 15.24512029 20.79819915 19.55851372 N 18.96903669 22.30638411 19.28079969 C 16.49562654 22.00693752 19.29454170 C 21.17924963 23.33440988 19.28342572 C 23.54117181 23.87880892 19.27925590 C 23.44528074 24.32576042 20.59965977 C 22.21570262 24.28744795 21.25938797 C 21.08749796 23.79170519 20.60617554 H 16.55640285 22.69084873 20.13894824 H 19.18395635 22.03862986 20.23596586 H 24.32673015 24.71138300 21.11183119 H 22.13246690 24.65342130 22.28257314 H 20.12711455 23.79983087 21.12290762 NAME = C31H27NO4S:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C31H27NO4S/c1-20-14-16-24(17-15-20)37(34,35)32-18-25-21(2)27(22-10-6-4-7-11-22)29-28(26(25)19-32)30(33)36-31(29,3)23-12-8-5-9-13-23/h4-17H,18-19H2,1-3H3/t31-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1Cc2c(C1)c1C(=O)O[C@](c1c(c2C)c1ccccc1)(C)c1ccccc1 # Smarts: Unknown # Reference code: MIBLAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 101.16746553 83.55351803 93.43909629 H 100.28545547 83.05666833 93.03508624 C 101.80946476 84.53554890 92.69020373 H 101.42059025 84.79866303 91.70649920 H 101.14805509 82.43946534 95.29191934 S 99.79058786 90.69040112 87.50462616 O 99.80960052 89.82325159 86.34689574 O 98.60912722 91.42499068 87.90663110 N 100.19787292 89.73965826 88.80089057 C 100.07552858 90.27628216 90.17134038 H 99.02004748 90.29928238 90.47776130 H 100.46474726 91.30959767 90.25752636 C 100.91435998 89.31734628 90.96943664 C 101.60288925 88.46171288 90.11583232 C 101.29113917 88.74841614 88.67996220 H 102.17886452 89.15025706 88.15826089 H 100.95993718 87.86390450 88.12092548 C 101.03208806 89.24527883 92.36807147 C 101.88900612 88.26919747 92.93132021 C 102.59273951 87.42527400 92.06038111 C 102.44748167 87.51288546 90.67871704 C 100.23886592 90.19485444 93.22316179 H 100.44535377 90.06169867 94.28897756 H 99.15884773 90.05346969 93.06693691 H 100.46111385 91.23960589 92.95971435 C 102.00806316 88.12307735 94.41180645 H 100.41534077 86.67723775 94.54862995 C 101.13041933 91.85472150 87.33867746 C 102.25234819 91.51706989 86.57298177 H 102.26122968 90.58511686 86.00998405 C 102.17508936 93.93607534 87.96037661 H 102.13523860 94.88678848 88.49411310 C 101.08629134 93.06847060 88.03028439 H 100.19290159 93.33646254 88.59214461 C 102.24150660 87.80608353 97.19270524 H 102.33530575 87.67951434 98.27109881 C 101.27311053 87.09328757 96.48410118 H 100.61121692 86.40172049 97.00479458 C 101.15639995 87.25139665 95.10405244 O 103.88698653 85.75608636 91.02788160 C 102.94702937 85.18679834 93.18811668 C 103.43030941 84.82559830 94.44807750 H 104.30195188 85.32445268 94.86680545 C 102.78625847 83.84259483 95.20189499 H 103.17384430 83.58072531 96.18629317 O 103.41958850 86.22484514 88.85640212 C 103.58195656 86.30303905 92.36208958 C 103.26747434 86.47503385 90.03072876 C 102.97067876 88.84281067 95.13283847 H 103.62885209 89.53192166 94.60248286 C 104.90899476 86.83183978 92.90940513 H 105.29137581 87.60725460 92.23524133 H 105.64545912 86.02092107 92.96157149 H 104.78442228 87.27158036 93.90477153 C 103.33048242 92.39536565 86.51615959 H 104.20133397 92.13163394 85.91397481 C 103.31378163 93.61579235 87.20906040 C 104.47728029 94.56547802 87.11768168 H 105.43342294 94.04158060 87.25069364 H 104.41241791 95.35687598 87.87399668 H 104.51059200 95.05057172 86.13070737 C 103.08884584 88.68388352 96.51429486 H 103.84358492 89.24871814 97.06165432 NAME = C23H26O:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C23H26O/c1-17-18(2)23(4,16-20-13-9-6-10-14-20)21(24)22(17,3)15-19-11-7-5-8-12-19/h5-14H,15-16H2,1-4H3/t22-,23-/m1/s1 # SMILES : CC1=C(C)[C@@](C(=O)[C@]1(C)Cc1ccccc1)(C)Cc1ccccc1 # Smarts: Unknown # Reference code: MOKLIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.82561745 56.45376713 52.32833658 C 42.69284422 56.66314748 51.30970180 C 43.30310562 56.11512831 50.03337819 C 44.53987889 55.61051799 50.22277651 C 45.03242825 55.78754023 51.64684743 C 45.38295479 54.46081573 52.34543259 C 46.26403302 56.75091209 51.76341457 C 46.02926596 58.16181570 51.28696159 C 45.72855777 59.17799102 52.20533738 C 46.06681500 58.49187808 49.92394420 C 45.39652703 54.91922151 49.20976857 C 42.54655081 56.18849442 48.74488238 C 42.31553549 58.15330299 51.21977872 C 41.43539722 55.86015406 51.79197443 C 41.67818646 54.40601146 52.10719085 C 41.74640960 53.43709988 51.09489826 C 42.01916508 52.10236126 51.39517231 C 42.22596220 51.70833997 52.71872599 C 41.88010446 53.99337410 53.43211477 H 44.59675179 53.71161406 52.19656147 H 46.32551448 54.05514053 51.95178341 H 45.50365743 54.62566234 53.42402093 H 47.09923108 56.29438312 51.21091623 H 46.55492872 56.76752117 52.82306051 H 45.68617284 58.93651328 53.26782612 H 46.30914482 57.72450848 49.18864137 H 44.99780773 55.00318804 48.19276137 H 46.42170399 55.31909931 49.19798777 H 45.48640923 53.84658903 49.44366423 H 43.02477294 55.61643695 47.94213288 H 41.51745517 55.81349387 48.85148083 H 42.46089169 57.23216046 48.40323495 H 41.41721703 58.28688788 50.60081114 H 42.10390966 58.54753002 52.22222119 H 43.12743115 58.74455902 50.78060673 H 40.65833493 55.95968153 51.01899446 H 41.05826277 56.36978320 52.68962937 H 41.58234619 53.72742930 50.05708776 H 42.06688342 51.36623761 50.59226296 H 42.43844100 50.66558019 52.95432858 C 42.15073403 52.65923243 53.73751034 H 42.30579479 52.36296499 54.77509121 H 41.83968840 54.73528256 54.23019372 C 45.46442861 60.47960478 51.77813778 C 45.49523339 60.79068634 50.41796678 C 45.80105431 59.79140219 49.49185368 H 45.23145339 61.25225520 52.51102282 H 45.28838506 61.80654955 50.08145010 H 45.83662609 60.02534161 48.42751151 NAME = C15H14O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H14O/c1-2-5-11-10(4-1)8-9-14-15(11)12-6-3-7-13(12)16-14/h1-2,4-5,8-9,12-13H,3,6-7H2/t12-,13+/m0/s1 # SMILES : C1C[C@@H]2[C@H](C1)c1c(O2)ccc2c1cccc2 # Smarts: Unknown # Reference code: AHUZAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.20412710 31.25337280 30.39643674 H 37.27706765 31.14872051 30.23382294 C 35.36281019 30.19293920 30.13116187 H 35.77484796 29.25480488 29.75853103 C 33.96939215 30.30944523 30.33934779 H 33.31650395 29.46396339 30.12408621 C 33.44125146 31.49078151 30.81687840 C 34.27171674 32.60280183 31.10396041 C 35.69194002 32.48466946 30.88597040 O 36.82198970 35.76118747 31.93508230 C 33.73955031 33.82284730 31.60255680 H 32.66219073 33.89312774 31.75889903 C 34.54469037 34.90387843 31.89435385 H 34.13806274 35.83677091 32.28141688 C 35.92952294 34.76441544 31.67662567 C 38.16538365 35.24807018 31.63778824 H 38.71334809 35.26193077 32.58944670 C 38.82557455 36.09795726 30.55128815 H 38.53884897 37.15314405 30.63935246 H 39.91915266 36.03897392 30.67084400 C 38.39889210 35.43095723 29.23599612 H 37.36439726 35.71332537 28.98930542 H 39.02809426 35.71833297 28.38404349 C 38.47680415 33.93112173 29.55876737 H 39.51959285 33.58466864 29.49256144 H 37.88116574 33.31315251 28.87583072 C 37.98203218 33.81822566 31.03006288 H 38.55721319 33.06099031 31.58186596 C 36.49735766 33.60687432 31.18254728 NAME = C31H30O:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C31H30O/c1-21-19-22(2)28(23(3)20-21)30-29(24-15-17-27(32-4)18-16-24)31(30,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-20,29-30H,1-4H3/t29-,30-/m0/s1 # SMILES : COc1ccc(cc1)[C@H]1[C@@H](C1(c1ccccc1)c1ccccc1)c1c(C)cc(cc1C)C # Smarts: Unknown # Reference code: MUKLEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 67.70680458 68.12535082 55.02059426 H 66.73608096 67.83959703 55.44293316 H 68.01437244 67.33832062 54.32054888 H 67.55340104 69.04143659 54.43108783 H 69.19347872 65.90039818 52.00043995 H 68.65738595 63.58573947 52.63614549 C 69.71286169 68.75217019 49.27506867 H 69.50376445 68.99952066 48.23429734 C 68.88538824 69.22962050 50.29073061 H 68.02195458 69.84931399 50.04741364 C 69.15843808 68.91576793 51.62424501 H 68.50429118 69.29346885 52.40896433 C 68.31022946 68.16964032 57.44287693 H 67.28808463 67.83682152 57.63685841 H 67.65785889 68.41935076 60.07512476 C 70.50742170 68.91254951 54.42535329 H 70.18412098 69.84882974 53.95890161 C 71.85798136 68.44064280 53.96588963 H 72.37273869 67.77853551 54.66163225 C 70.58950480 67.77179662 53.39050761 C 70.03887086 68.75940621 55.84213661 H 72.30233270 70.39690639 55.89920241 C 72.80332414 69.23982617 53.14607091 C 74.10695211 68.74872545 52.95545283 H 74.39480793 67.80886136 53.42997518 C 75.03542506 69.42483888 52.17703285 H 76.04384870 69.03740262 52.03636049 C 74.68285973 70.63107495 51.55532218 C 72.47455039 70.44872388 52.52539949 C 70.30435688 66.35161108 53.79706099 C 69.54969031 65.51641266 52.95480551 C 69.24355511 64.20463116 53.31596057 C 69.67925913 63.68830955 54.53557646 H 69.43952007 62.66430957 54.82134861 C 70.42666682 64.50378857 55.38602143 H 70.77263793 64.12176779 56.34671546 C 70.73587087 65.81312476 55.02326479 H 71.30504449 66.41922624 55.72546984 C 70.25793473 68.12171481 51.96553750 C 71.08124031 67.64608798 50.93298265 H 71.94670368 67.03315357 51.18501784 C 70.81387789 67.95670323 49.60223118 H 71.47188761 67.58374225 48.81722084 C 70.89246080 69.08622120 56.91962930 C 70.44180092 68.89950631 58.23203885 H 71.11335471 69.15480065 59.05512302 C 69.16458284 68.41748220 58.52002488 C 72.27082287 69.67019609 56.72015676 H 73.02421854 68.90246517 56.48909237 H 72.59857593 70.17714573 57.63606100 C 68.72011255 68.17702795 59.93831963 H 69.30173964 68.77695532 60.64982844 H 68.84961459 67.12010410 60.21787179 O 75.66176637 71.22395410 50.80518211 C 73.39313023 71.14358738 51.73596941 H 73.08894586 72.07795300 51.26938223 H 71.47566985 70.86887895 52.64033382 C 75.34505762 72.44957329 50.15534514 H 76.25090105 72.74392585 49.61602884 H 75.08200898 73.23707466 50.87997519 H 74.51843159 72.32614472 49.43714650 NAME = C23H32O4:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C23H32O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,12-13,16-17,26-27H,7-11H2,1-5H3/b14-6+/t16-,17+,23+/m0/s1 # SMILES : O=Cc1c(C)cc(c(c1O)C/C=C(/CC[C@]1(C)[C@@H](C)CCC(=O)[C@H]1C)\C)O # Smarts: Unknown # Reference code: NABJEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.13886452 52.52777841 40.28999338 C 41.17190457 52.05060797 41.74972810 C 42.41700762 51.21278101 42.07723097 O 42.52560421 54.24008200 39.33823230 C 42.34212305 50.70923333 43.52382344 H 40.95884813 51.66117836 39.63008330 H 40.33782377 53.25499570 40.10975631 H 40.26958684 51.45800130 41.96196361 H 41.12369984 52.92308019 42.42006301 H 42.38254001 50.32346266 41.42258426 H 42.36768548 51.53499328 44.24847635 H 41.39961440 50.16776841 43.68412979 C 49.00684480 46.88075106 38.58017627 C 49.03605173 45.70684749 37.79868954 C 48.71690117 44.47694798 38.34449959 C 48.35785250 44.42063469 39.72085181 C 48.33525649 45.62663075 40.49416015 C 48.66438686 46.87268308 39.93329400 C 48.60943259 48.13689341 40.75933567 C 47.26502478 48.81274645 40.66060656 C 46.35996028 48.99112640 41.63793543 C 46.53866166 48.52564129 43.05846804 O 47.99825279 45.58065957 41.78758102 C 48.01387525 43.18531578 40.37031757 O 47.69306387 43.08655331 41.57455016 C 48.75705712 43.24692493 37.47381217 O 49.31703934 48.08918604 38.02566552 H 49.31310016 45.77754342 36.74417381 H 49.38552586 48.82749104 40.39729474 H 48.85203049 47.89170150 41.79927046 H 47.01300695 49.18272615 39.66156005 H 47.33264699 47.77961545 43.16135040 H 48.03662764 42.26145868 39.75867420 H 49.05689235 43.51327371 36.45368534 H 49.47409508 42.50204672 37.84663125 H 47.77691065 42.75334485 37.41344521 H 47.80817895 44.59814986 41.98359062 H 49.55072987 47.95336419 37.09326066 H 45.60736778 48.07226100 43.43079357 H 46.76950062 49.36579069 43.73210756 C 45.06942460 49.71841940 41.33637289 C 44.97944237 51.08664759 42.03287976 C 43.74221494 51.96361214 41.71433870 C 43.69185138 52.29378600 40.17329720 C 43.89405692 53.26664796 42.52336706 C 44.95791800 52.90684350 39.57806166 H 44.22188034 49.08367214 41.64648356 H 44.98326627 49.84499938 40.24722321 H 45.88557752 51.65862385 41.78414831 H 45.01953801 50.94659534 43.12334156 H 43.50160638 51.32844785 39.66865838 H 43.87996040 53.06373504 43.60220423 H 44.85289338 53.75164138 42.30069855 H 43.10539060 53.99914988 42.30809293 H 44.80125762 53.13154104 38.51616439 H 45.22348945 53.85426795 40.06257365 H 45.81264066 52.22439050 39.65863328 H 43.15895330 50.02026861 43.77289193 NAME = C19H19NO4(2):GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C19H19NO4/c1-23-18(21)16-9-5-8-15(10-16)12-20-17(13-24-19(20)22)11-14-6-3-2-4-7-14/h2-10,17H,11-13H2,1H3/t17-/m1/s1 # SMILES : COC(=O)c1cccc(c1)CN1C(=O)OC[C@H]1Cc1ccccc1 # Smarts: Unknown # Reference code: NANBEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 73.35551696 60.91019473 52.25558241 H 74.85683229 65.26352855 54.05367973 O 74.27406841 59.48320513 53.76169136 C 72.91012732 62.85168822 54.15281100 H 72.62241968 63.03393376 53.11822187 C 73.76154840 60.55624951 53.50299860 C 72.68830957 63.83771408 55.11968379 C 72.27970720 66.49462383 52.65601743 C 73.50559598 61.63496312 54.50165786 H 74.98260352 65.96828926 51.80963398 O 71.10769825 66.53014359 52.35250221 C 72.07093349 65.16191421 54.72865022 H 71.07421380 65.02792826 54.28443225 H 71.93950425 65.78847247 55.62749705 C 73.88340924 61.39836548 55.83175380 H 74.34551817 60.44450183 56.08143800 C 73.07397835 63.59044867 56.44061056 C 73.56795229 59.91082228 51.24002904 H 73.18729274 60.35143982 50.31464460 H 73.02174352 58.99120114 51.48368678 H 74.63553744 59.67601794 51.14665847 H 72.90889282 64.35797873 57.19913334 C 73.66524269 62.37507232 56.79702112 H 73.95917724 62.19553922 57.83088946 C 76.00584626 67.41267144 55.24839537 O 73.27010045 67.13195462 51.94119608 C 74.26802058 66.17630530 53.87699435 C 76.61910241 68.59171760 54.80529807 H 76.01179755 69.36789745 54.33610017 C 76.80396612 66.43588945 55.86340251 C 74.53456406 67.16963124 55.03365921 H 74.01010073 68.11333391 54.82297202 H 74.09309981 66.75418614 55.95201410 C 74.55418964 66.73567039 52.47083181 H 75.21141235 67.61207979 52.47776220 C 77.99122544 68.79152316 54.96863373 C 78.77367352 67.81051167 55.57815868 H 79.84452419 67.96522092 55.70808067 H 78.44827651 69.71810910 54.62111199 H 76.34357274 65.51360623 56.22430825 C 78.17464558 66.63126572 56.02700170 H 78.77719548 65.86233789 56.51069153 NAME = C12H22O2Si2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H22O2Si2/c1-15(2,3)11-7-10(14)12(8-9(11)13)16(4,5)6/h7-8,13-14H,1-6H3 # SMILES : Oc1cc(c(cc1[Si](C)(C)C)O)[Si](C)(C)C # Smarts: Unknown # Reference code: NECFUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.04414795 44.82208044 41.26738521 C 31.91513227 44.95631947 40.20221013 H 31.52495383 42.28698945 42.27410272 Si 31.89256403 46.73605972 36.39310156 C 32.41058863 45.79562755 37.95400267 C 31.54381432 45.64704365 39.04675588 H 30.54177716 46.08380869 39.00010927 C 31.95146882 45.58572999 34.90332801 H 32.96620878 45.19675540 34.75281844 H 31.64628706 46.11884281 33.99161899 C 30.12547872 47.36129526 36.61339544 H 30.03463772 48.05218506 37.46303493 H 29.41150564 46.53876013 36.75882623 H 29.81892730 47.90783649 35.71015325 C 33.03306128 48.21075682 36.12730436 H 32.99075540 48.89852948 36.98288775 H 32.73901630 48.76926145 35.22721175 H 30.21415550 45.27077152 41.04275509 H 35.38310715 44.89722852 37.23649352 Si 33.70469862 43.43194028 41.88614703 C 33.18667401 44.37237245 40.32524592 C 34.05344832 44.52095635 39.23249271 H 35.05548547 44.08419129 39.27913932 C 33.64579382 44.58227001 43.37592059 H 32.63105387 44.97124460 43.52643016 H 33.95097559 44.04915719 44.28762961 C 35.47178392 42.80670474 41.66585315 H 35.56262493 42.11581494 40.81621366 H 36.18575700 43.62923987 41.52042236 H 35.77833534 42.26016351 42.56909535 C 32.56420137 41.95724317 42.15194424 H 32.60650725 41.26947052 41.29636084 H 32.85824636 41.39873855 43.05203685 O 34.55311469 45.34591956 37.01186339 C 33.68213037 45.21168053 38.07703846 H 34.07230882 47.88101053 36.00514588 H 34.32280496 45.43652953 43.23909898 NAME = C28H22O(2):GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C28H22O/c1-3-9-19(10-4-1)27-23-13-7-8-14-24(23)28(29-27,20-11-5-2-6-12-20)26-18-25(26,27)21-15-16-22(26)17-21/h1-16,21-22H,17-18H2/t21-,22+,25+,26-,27+,28- # SMILES : c1ccc(cc1)[C@]12O[C@](c3c1cccc3)([C@]13[C@]2(C1)[C@@H]1C=C[C@H]3C1)c1ccccc1 # Smarts: Unknown # Reference code: NEGFUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.55778474 56.28331624 55.51259506 C 48.41489797 55.64572101 55.02754817 C 47.46092226 56.36161658 54.30373553 H 52.82676102 56.89448997 59.06235421 H 50.30280008 55.72927905 56.08012588 H 48.27002830 54.58210847 55.21816552 H 46.56823668 55.86251729 53.92697109 O 51.92946217 57.39788107 56.37612272 C 52.95710958 58.36318955 56.79480041 C 53.25001243 59.07533287 55.44360933 C 53.75980917 60.54938681 55.26365375 C 54.01450854 60.76580505 53.77622335 C 52.82116664 60.75896541 53.15850891 C 51.75361726 60.54211206 54.22597258 C 51.90328764 59.07033761 54.75461675 C 50.98334955 58.34439103 55.79556185 C 53.01631221 58.19019096 54.23347953 C 52.42915283 61.35351900 55.37133467 C 52.07288123 59.28724557 57.62792260 C 50.81671987 59.27594235 56.99606438 C 49.76726974 60.03673315 57.47889675 C 49.99340366 60.81832979 58.62496443 C 51.24165967 60.83363913 59.24840431 C 52.30567576 60.06389613 58.74853621 C 54.08721080 57.66333254 57.49097694 C 49.76298028 57.64604275 55.27183762 C 47.65879884 57.72253767 54.06258142 C 48.80342814 58.35931737 54.54031483 H 52.63538025 60.78867472 52.08672425 H 50.73550898 60.82628461 53.94134325 H 52.93028665 57.12269773 54.41452155 H 53.49121108 58.46391025 53.29767896 H 52.56519096 62.40881386 55.10177912 H 51.92892366 61.29005192 56.33792843 H 48.79002821 60.02713663 56.99606909 H 49.17944798 61.41383695 59.03835635 H 51.38952316 61.44240508 60.14032861 H 53.28125223 60.07368252 59.23524547 H 46.92122245 58.29084708 53.49564190 H 48.95103714 59.41998884 54.33751357 C 54.88203681 56.29017343 59.32648013 C 56.18303629 56.35569745 58.82024695 H 54.67886481 55.72858494 60.23846412 H 56.99729376 55.84780031 59.33724632 C 56.43469937 57.07183974 57.65012603 C 55.39007863 57.71908599 56.98728022 H 54.57429607 60.83189777 55.93923766 H 54.99604966 60.80317641 53.30766918 H 57.44645969 57.12378267 57.24766721 H 55.58257739 58.26597956 56.06483879 NAME = C15H13ClN2O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H13ClN2O2/c1-10(18-20)11-3-2-4-14(8-11)17-9-12-7-13(16)5-6-15(12)19/h2-9,19-20H,1H3/b17-9+,18-10+ # SMILES : O/N=C(/c1cccc(c1)/N=C/c1cc(Cl)ccc1O)\C # Smarts: Unknown # Reference code: AJETOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.27108792 35.79349828 25.56097466 H 37.69616554 35.79074552 24.55840480 C 37.48278404 34.72949784 26.42620887 H 38.08059549 33.87611311 26.11037093 Cl 37.20244350 33.39858955 28.78611822 C 36.92707030 34.74571857 27.71443034 O 36.30913600 37.90958298 25.10740899 H 35.72411568 38.58428667 25.60361103 H 31.49189788 41.53592126 23.99623449 C 33.40986342 40.84810918 26.45405882 H 33.39103264 40.45945086 25.43704025 C 36.50218558 36.89793570 25.96137581 N 30.88240594 43.41919814 26.29365788 O 30.10777937 44.02832517 25.29018076 C 32.02779860 42.43312597 24.34156601 H 31.64709636 43.28262065 23.76671191 H 33.09193930 42.29426285 24.11934281 C 31.80617561 42.65386875 25.81055491 N 34.91231434 39.04661052 26.94829130 C 32.65174482 41.96837014 26.81470651 C 34.19168065 40.16373019 27.39732714 C 34.25607628 40.64125595 28.71577338 H 34.91314381 40.16189780 29.44104840 C 33.51507501 41.76734878 29.07535695 H 33.58057983 42.14958806 30.09418705 C 35.14575336 38.03010414 27.72043507 H 34.72861872 37.97738993 28.73936519 C 35.94070156 36.91360461 27.27299565 C 36.16471775 35.82159129 28.13479363 H 35.73443765 35.83170924 29.13617077 C 32.71523817 42.42344994 28.14602019 H 32.14624549 43.30644447 28.42872241 NAME = C20H30O3(2):GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H30O3/c1-5-18(4)10-7-13-19-9-6-8-17(2,3)14(19)11-15(23-12-19)20(13,22)16(18)21/h5,13-15,22H,1,6-12H2,2-4H3/t13-,14+,15+,18+,19+,20+/m0/s1 # SMILES : C=C[C@]1(C)CC[C@@H]2[C@@](C1=O)(O)[C@@H]1OC[C@@]32CCCC([C@H]3C1)(C)C # Smarts: Unknown # Reference code: NIGGOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.24504012 21.92541078 23.75408746 H 30.94393893 20.34256595 23.41995986 C 32.78397676 23.14533893 24.45925365 C 33.46331583 23.27445587 21.59705697 C 32.14965305 22.60580795 22.10234028 H 31.42533146 23.42802081 22.26927307 C 32.38378970 21.97075247 23.50974385 C 31.51979153 21.69041718 21.04574908 H 30.49597739 21.42793444 21.34280327 H 32.07077247 20.73901741 20.97319168 C 31.50687960 22.38538856 19.68502563 H 31.04453030 23.38101490 19.78902127 H 30.87701944 21.83782797 18.96932968 C 32.92815764 22.52092491 19.08511002 C 33.55366707 20.98914094 23.35933879 H 33.81361025 20.51578321 24.31675677 H 33.28202152 20.17645875 22.66277778 C 31.06983775 20.97230315 25.49170727 H 30.08810246 20.55200109 25.75553077 H 31.80442934 20.19253491 25.74513272 C 31.33230264 22.23653286 26.30827213 H 31.26807647 22.02010415 27.38625030 H 30.53614329 22.97103294 26.09376055 C 32.69953096 22.88513885 25.99976668 C 33.82264422 22.00431507 26.58382869 H 33.75948215 22.01624329 27.68124430 H 33.75754075 20.95676595 26.26908171 O 33.29303465 24.69368586 21.35593541 H 32.36387850 24.91172563 21.52940108 H 32.01212666 23.91727487 24.28483469 C 34.14280673 23.71770035 23.98046392 H 34.09958899 24.80618709 23.85176795 C 32.97679673 23.72464696 18.16635158 H 32.59115766 24.64480729 18.61425957 C 32.76448341 24.25254501 26.70607772 H 31.98569924 24.93130380 26.32875013 H 33.73722087 24.74242594 26.56058358 H 32.61337188 24.13561808 27.78879748 O 34.72336064 21.64378826 22.84455058 O 35.16114692 22.65814644 19.99715719 C 34.54286400 23.05793833 22.66776145 H 35.50671105 23.42355399 22.29743761 C 33.97440350 22.77124716 20.21453055 C 33.33286999 21.21718601 18.37856017 H 33.23652822 20.35921709 19.05727717 H 34.37676855 21.25823303 18.04905092 H 32.68439613 21.04074075 17.51027959 H 33.86981686 22.89075383 16.41998160 H 34.94263054 23.51401148 24.70403971 H 34.82301513 22.36471879 26.31387340 C 33.45098651 23.76383798 16.91932169 H 33.44024806 24.69356149 16.35133151 NAME = C17H23NOS2:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C17H23NOS2/c1-17(2)13(14(17)16-20-9-6-10-21-16)15(19)18-11-12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3,(H,18,19)/t13-,14+/m0/s1 # SMILES : O=C([C@@H]1[C@@H](C1(C)C)C1SCCCS1)NCc1ccccc1 # Smarts: Unknown # Reference code: NIHMIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.48521927 39.56770129 53.72125755 C 27.67378786 40.83233812 51.20370977 C 26.75759543 36.94507811 54.69372543 C 26.48390400 35.81676944 53.72200783 C 26.59820781 34.48236840 54.12430858 C 26.34617486 33.44125803 53.22729279 C 25.97850706 33.72762104 51.91302634 C 25.86222227 35.05864275 51.50149319 C 26.11267350 36.09525422 52.39822970 H 26.99777711 41.78147953 53.82441192 H 27.75266286 41.77417274 50.64387006 H 26.75707651 40.85545351 51.79968787 H 25.87639165 37.59437563 54.79103014 H 26.98659490 36.53626276 55.68871264 H 26.44036149 32.40628716 53.55649686 H 25.78188992 32.91810302 51.21020783 H 25.56944745 35.28850616 50.47677533 H 26.01481203 37.13293168 52.07600695 C 26.89443562 43.24978233 56.32790252 C 26.98426329 44.65140800 55.72437728 C 26.83066872 44.67638827 54.20391993 H 25.93534211 42.77232450 56.07193920 H 26.95558934 43.29357619 57.42318334 H 26.17586153 45.26435036 56.15888826 H 26.85149860 45.70758149 53.82768825 H 25.86657250 44.23712913 53.90222510 S 28.24962692 42.13303705 55.83915471 N 27.83956776 37.81917580 54.26825203 C 28.00669014 42.16376468 54.02508445 C 29.05257494 41.27666477 53.40564131 C 28.91612110 40.63191074 52.04776816 C 30.18975746 40.51798320 51.23101920 C 28.86628873 39.76052969 53.30993096 C 27.61795648 39.07873959 53.77147648 H 28.77183764 37.42885478 54.19959012 H 30.06958590 41.57419059 53.67348240 H 30.13653519 39.66517568 50.53840115 H 31.07457730 40.38345574 51.86795439 H 30.34299352 41.42800590 50.63290285 H 29.77674847 39.18885989 53.49910912 H 26.88635217 34.25500847 55.15257075 S 28.16760673 43.83390142 53.29236821 H 27.93912698 45.11687726 56.00854824 NAME = C20H23NO2(4):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C20H23NO2/c1-23-19(22)20-10-6-2-3-8-16(20)12-18-15(13-20)11-14-7-4-5-9-17(14)21-18/h4-5,7,9,11,16H,2-3,6,8,10,12-13H2,1H3/t16-,20+/m1/s1 # SMILES : COC(=O)[C@@]12CCCCC[C@@H]2Cc2c(C1)cc1ccccc1n2 # Smarts: Unknown # Reference code: NIZVUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 62.33236393 78.94336566 72.80031984 H 62.01350716 77.90171270 72.81971549 O 65.07786103 78.77487922 78.77028836 H 63.37751978 78.95323795 82.87205962 H 61.28605854 78.27279068 82.05170208 C 62.21329307 78.43522524 80.10414246 H 63.18102598 77.92372431 80.20940329 H 61.49094616 77.65253714 79.82360833 C 62.26353263 78.66591386 77.58886125 H 63.05117488 77.89679767 77.60310967 H 61.31647327 78.11957503 77.47040812 C 62.52013259 79.59803572 74.04454945 C 62.55325638 79.61510014 71.61704309 H 62.40722477 79.10336089 70.66560806 C 62.97135569 80.96772523 71.62301484 H 63.14201673 81.48312768 70.67789972 C 63.16158245 81.63156880 72.81601562 H 63.48236152 82.67490639 72.82589586 C 62.93972423 80.96854968 74.04956207 C 63.10646482 81.58326758 75.31009392 H 63.42601490 82.62759889 75.35852188 C 62.86751241 80.87877805 76.47093023 C 62.47336245 79.50971672 76.35572964 O 65.65339060 80.93268117 78.43366273 C 63.00511349 81.52397282 77.82564115 H 62.04908553 82.00046943 78.10360219 H 63.75169721 82.32717110 77.78116306 C 63.35712914 80.52665113 78.95265339 C 63.40748779 81.31461968 80.29234591 H 64.05835138 82.18532052 80.12877461 H 62.39987235 81.71884745 80.48359092 C 63.91446842 80.53143734 81.51272083 H 64.38436012 81.23740800 82.21292138 H 64.72572359 79.85897356 81.19534024 C 62.85465586 79.72222609 82.28291074 H 62.36258149 80.37751083 83.01872037 C 61.76015675 79.05108932 81.43519127 H 60.95892728 79.77868185 81.22318690 C 62.26005590 79.42580288 78.92505130 H 61.31332389 79.99587505 78.97421088 C 64.75820964 79.94500696 78.70635637 C 67.00660399 80.48807645 78.21738174 H 67.39227485 79.97467274 79.10695361 H 67.58258859 81.39558233 78.01625961 H 67.05437014 79.80298091 77.36208989 NAME = C16H20N2O3S:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C16H20N2O3S/c1-15(2)11-6-7-16(15)10-22(20,21)18(13(16)9-11)14(19)12-5-3-4-8-17-12/h3-5,8,11,13H,6-7,9-10H2,1-2H3/t11-,13-,16-/m1/s1 # SMILES : O=C(N1[C@@H]2C[C@@H]3C([C@@]2(CS1(=O)=O)CC3)(C)C)c1ccccn1 # Smarts: Unknown # Reference code: NOHVUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.23183707 40.29612660 32.71126945 N 25.49409127 39.74625847 33.95057353 C 24.15718832 38.63108111 35.66106678 C 25.60694087 38.89770244 35.14369153 H 26.18667601 39.44354042 35.89980026 C 25.07701114 36.57399271 35.57194468 H 25.19063631 35.50875346 35.33228641 C 25.02169026 36.87232453 37.08892743 H 26.02604859 36.88012745 37.53230676 H 24.44100354 36.11532866 37.63040505 C 24.33788204 38.27130159 37.15313301 H 23.37288938 38.23366955 37.67404834 H 24.95134487 39.02394031 37.66546722 C 23.77587268 37.23429121 35.03382633 C 22.48184674 36.64015998 35.61172041 H 21.61196282 37.24566931 35.31851612 H 22.47242283 36.55297910 36.70326663 H 22.32129645 35.63416549 35.20028647 C 23.64025256 37.16887173 33.50475614 H 23.56631081 36.11594239 33.19670942 H 24.47035548 37.62024455 32.95490222 H 22.72783749 37.67559344 33.16672699 C 23.30498109 39.84570688 35.36079931 H 23.35015197 40.59928565 36.15656399 H 22.25838786 39.62187555 35.12460720 O 24.27376595 42.04726034 34.17681007 O 26.20305042 40.78894846 32.05137082 H 28.20782793 39.40795888 31.13978872 H 30.62030202 38.73405672 31.46176094 N 28.36477301 39.61353683 34.50866081 C 26.17581674 37.46227398 34.95512393 H 26.33795965 37.23213562 33.89521840 H 27.14122526 37.35427685 35.46195335 C 26.46400011 40.10017838 33.03164475 C 27.88284062 39.63336129 33.25707619 C 28.65776095 39.33989502 32.12846523 C 29.98984295 38.98537900 32.31449888 C 30.50554856 38.97093274 33.61113062 H 31.54585673 38.71105357 33.80346630 C 29.65720312 39.30215809 34.66807359 H 30.02949581 39.31584636 35.69530608 NAME = C19H30O4(2):GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C19H30O4/c1-13-10-18(4)9-7-8-17(2,3)14(18)12-19(11-13,15(20)22-5)16(21)23-6/h11,14H,7-10,12H2,1-6H3/t14-,18+/m1/s1 # SMILES : COC(=O)C1(C=C(C)C[C@]2([C@H](C1)C(C)(C)CCC2)C)C(=O)OC # Smarts: Unknown # Reference code: OBAHAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 41, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.31499977 22.29236152 24.81946644 H 12.46915992 22.27469554 23.73344148 H 11.59745986 21.52380892 25.11909344 H 11.96182262 23.28831501 25.11404038 O 14.50969753 23.77534590 24.55451866 O 13.53691578 21.96572865 25.51054569 C 15.82187779 22.33824164 26.05775154 C 16.87927478 23.47049958 25.97601168 H 17.18762807 23.54288168 24.92645155 H 16.34831607 24.40216476 26.19317051 C 19.13234173 22.26147603 26.44237855 C 17.43944042 20.40556203 25.62983594 C 16.27410865 21.03643740 25.42422997 H 15.56335483 20.58000931 24.73350591 C 19.61702687 22.40478394 24.98798192 H 20.29637473 21.57401928 24.74633427 H 18.78957840 22.36586020 24.26947452 H 20.16717153 23.33520405 24.81093412 C 17.73847476 19.13062820 24.89095084 H 16.92163433 18.83944359 24.21939085 H 18.65852434 19.23577605 24.29400165 H 17.91704668 18.30380318 25.59654778 C 18.10165439 23.35075460 26.90296396 H 17.74647821 22.97885669 27.88198204 C 18.67957263 24.77532113 27.24767127 C 19.94173774 24.62815255 28.12781323 H 19.63028506 24.27334602 29.12597017 C 20.97920321 23.65585421 27.57696887 H 21.39334551 24.02459163 26.62532545 H 21.83248141 23.58823684 28.26842578 C 20.35159125 22.27834304 27.39377542 H 21.09605498 21.55524550 27.02459975 H 20.02755109 21.90853466 28.38253239 C 18.50196680 20.84955113 26.60999039 H 18.09076128 20.76993788 27.62940990 H 19.32908915 20.12431588 26.56216013 C 15.39979897 22.14773371 27.53314401 C 14.45312681 23.28249313 29.37923952 H 15.32589862 23.10001139 30.01896029 H 14.03396193 24.27295145 29.57637828 H 13.70580907 22.50079353 29.56336876 O 15.56013152 21.16037796 28.21315523 O 14.83935601 23.29822877 27.99245288 C 19.00310647 25.63361853 26.00848010 H 19.27665633 26.65063504 26.32455092 H 19.84118986 25.23916130 25.42274190 H 18.14170705 25.72217101 25.33386840 H 20.38246191 25.62589198 28.28208350 C 17.64190516 25.54132163 28.09533967 H 16.73860545 25.80853037 27.53238682 H 17.32975109 24.94755449 28.96670908 H 18.08137798 26.47791917 28.46771369 NAME = C34H59N3PSi2:GW5000.v0 # Number of atoms: 98 # Common name: Unknown # InChI=1S/C34H59N3PSi2/c1-23(2)28-18-15-19-29(24(3)4)31(28)35-30-25-20-21-26(22-25)32(30)38(39(35)27-16-13-14-17-27)36(33(5,6)7)40(11,12)37(38)34(8,9)10/h15,18-19,23-27,38H,13-14,16-17,20-22H2,1-12H3/t25-,26+/m0/s1 # SMILES : CC(c1cccc(c1N1C2=C(P3([Si]1C1CCCC1)N(C(C)(C)C)[Si](N3C(C)(C)C)(C)C)[C@H]1C[C@@H]2CC1)C(C)C)C # Smarts: Unknown # Reference code: ODAMUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.76236571 41.86652580 37.20528690 H 46.39567845 40.22135112 37.04788958 C 47.32876175 41.33907099 38.67568365 H 46.92438210 40.58420087 39.36308731 H 47.13020244 42.31970020 39.13102109 P 52.38160807 40.66859336 37.38096744 Si 50.69084449 41.91692520 36.38995910 Si 53.26374916 40.26601558 39.76472981 N 51.15502596 41.14746508 34.75356411 N 53.28729005 41.53877760 38.55884680 N 52.41104621 39.37296839 38.52843672 C 53.14540682 40.31450782 35.86419616 C 52.36909569 40.56812187 34.72851102 C 53.20662920 40.18899062 33.52542072 H 52.65755557 40.05444342 32.58808691 C 54.35777531 41.24674800 33.45387648 C 55.25180398 40.89348582 34.67807820 H 55.39557010 41.74210225 35.35415229 H 56.24556868 40.54784095 34.35811306 C 54.46019807 39.73908122 35.35886806 H 55.03815262 39.16706779 36.09330225 C 53.96095930 38.97136092 34.10920783 H 54.77082170 38.61532955 33.45523682 H 53.29254214 38.13731579 34.35948415 C 54.94080466 39.57860979 40.24929400 H 55.56002022 39.41511742 39.35794106 H 54.83464334 38.62040202 40.77820702 H 55.47436743 40.26612300 40.92007481 C 52.25779324 40.62573686 41.30648136 H 51.25101534 40.96455146 41.02935327 H 54.47697351 42.77115012 40.65719289 H 55.63373450 42.57201287 39.31403193 C 52.03880391 37.95879688 38.36397839 C 53.23822779 37.13798717 37.84606012 H 53.54404870 37.48873453 36.85352879 H 52.98082525 36.07200441 37.76679898 H 54.09890902 37.23044947 38.52136250 C 50.87144099 37.81920840 37.37656134 H 49.98869989 38.36884100 37.72505222 H 50.59587644 36.76227010 37.26074596 H 51.15149503 38.20494841 36.38919175 C 51.60027218 37.41940049 39.73617307 H 52.42068157 37.46933620 40.46716756 H 51.29430939 36.36726469 39.65837455 H 50.75398411 37.99896375 40.12788940 C 50.33471739 41.26565765 33.58694009 C 49.56351659 40.15634526 33.16495896 C 48.71946176 40.31101307 32.06039449 H 48.11981148 39.46507017 31.72184889 C 49.64770538 38.81476146 33.87258207 H 50.26692536 38.96917899 34.76344601 C 50.34962944 37.75780291 33.00308898 H 49.75720372 37.51954519 32.10779979 H 50.49047085 36.82536574 33.56857194 H 51.33489439 38.10161264 32.66609978 C 48.27857923 38.30539637 34.34816089 H 47.75871747 39.05553810 34.95638121 H 48.40208175 37.40010740 34.95941463 H 47.62287357 38.04679612 33.50448473 C 49.05131981 41.05351622 36.90331204 H 49.04712793 39.99270202 36.61526237 C 47.78787170 41.71618722 36.32296793 H 47.60545263 41.44188785 35.27466710 C 48.85693578 41.15714618 38.43951889 H 49.26042092 40.27007241 38.94713988 H 49.40639054 42.02099083 38.85081575 H 52.72736517 41.40332256 41.92519697 H 52.15977364 39.72583454 41.92982085 H 54.90538659 41.14204141 32.50733440 H 53.96778361 42.27007706 33.49714527 C 53.58890073 42.98381403 38.66082029 C 54.75314921 43.13239090 39.65546089 H 55.03403458 44.18901270 39.75790614 C 52.37119831 43.77822746 39.17447911 H 51.53956176 43.70385528 38.46048182 H 52.62355550 44.84168814 39.29498582 H 52.03321983 43.39539115 40.14665961 C 54.03409358 43.54361134 37.30049896 H 54.91846795 43.00691327 36.93481635 H 54.29021384 44.60750397 37.39885173 H 53.23531273 43.45330478 36.55320950 C 48.62479556 41.52709630 31.39041708 H 47.95424460 41.63154909 30.53714025 C 49.39340221 42.60684443 31.81108114 H 49.32189621 43.55415230 31.27518290 C 50.26359731 42.50053383 32.90309372 C 51.11729448 43.69341269 33.30303988 H 51.75954812 43.36953146 34.13401023 C 52.03069160 44.14427945 32.15104279 H 52.62941789 43.30816933 31.76593571 H 52.72008903 44.92907120 32.49314040 H 51.45474363 44.55493330 31.30938614 C 50.26052716 44.85414868 33.83199070 H 50.89948938 45.69055376 34.14911435 H 49.67063332 44.53347527 34.70069742 H 49.56837701 45.23048142 33.06472382 H 47.88565192 42.81527924 36.35318863 NAME = C9H12O3S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H12O3S/c1-3-12-9(11)8(10)7-5-4-6(2)13-7/h4-5,8,10H,3H2,1-2H3/t8-/m1/s1 # SMILES : CCOC(=O)[C@@H](c1ccc(s1)C)O # Smarts: Unknown # Reference code: MUNHUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.81896600 23.01237095 25.00047508 H 28.73227732 23.14003477 25.09947808 H 30.30797435 23.87316214 25.47397060 C 32.21770039 20.94772339 24.58026508 C 33.74288644 20.78460220 24.69649976 C 34.07687515 19.78416737 25.77956280 C 34.14046735 18.41622224 25.66651886 C 34.46443558 17.77500684 26.89250222 C 34.64737271 18.64585181 27.94195815 C 34.99775855 18.33514430 29.36235875 C 30.23872945 21.71474241 25.66413658 O 31.68991741 21.55835625 25.64751139 O 31.59830795 20.54319415 23.61178356 O 34.24180407 20.38169808 23.43750435 S 34.41960986 20.27777951 27.40251594 H 34.16318190 21.76949172 24.96590013 H 33.44578040 20.18211685 22.90230940 H 33.98086956 17.89815689 24.72364106 H 34.56905453 16.69654521 27.00285307 H 35.94356807 18.80508782 29.66784831 H 34.22145013 18.67308264 30.06378971 H 35.10910486 17.25061312 29.48522977 H 29.79058894 20.84316303 25.17139378 H 30.06408684 23.00740809 23.93150562 NAME = C28H12F21O2P:GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C28H12F21O2P/c29-13-9-11-14(12-10-13)52(17-7-3-1-5-15(17)19(50-52,21(30,31)25(38,39)40)22(32,33)26(41,42)43)18-8-4-2-6-16(18)20(51-52,23(34,35)27(44,45)46)24(36,37)28(47,48)49/h1-12H # SMILES : Fc1ccc(cc1)P12(OC(c3c2cccc3)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)OC(c2c1cccc2)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F # Smarts: Unknown # Reference code: OFUCEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.75534318 32.97263842 38.60072794 C 45.76439448 29.43957390 43.27296400 C 46.41852967 28.83476666 45.53216003 H 46.15525359 28.53323372 46.54296826 C 45.42892443 29.05368994 44.57411626 C 43.92069617 28.94648617 44.77909048 C 43.39310146 29.84511337 45.96336111 C 43.77764854 31.36968972 45.95425603 C 43.58470197 27.40035192 45.03509307 C 42.09007381 26.92702736 45.19386432 C 45.21278522 30.23235322 40.60727071 C 44.69152075 31.42812707 40.12253415 C 43.54788501 31.92704436 40.98755325 C 43.81659190 33.34371670 41.61918341 C 45.24082392 33.58153497 42.25253816 C 42.21018278 31.88589248 40.12529946 C 40.82737548 32.22854538 40.79688680 C 43.62777239 28.12696775 41.40283893 C 44.45344224 27.06294057 41.02093586 H 45.52620255 27.09847281 41.20413180 C 43.91317103 25.91180486 40.45166468 H 44.54082370 25.06906712 40.16784909 C 42.53846426 25.84883293 40.26010699 C 41.69071571 26.88230601 40.63996891 H 40.61664035 26.78730480 40.49120200 C 42.24274763 28.01867391 41.22582071 H 41.58354728 28.81669567 41.55968137 O 43.30077646 29.36966336 43.61923596 O 43.37021028 31.02085887 42.05586625 P 44.31827984 29.63871062 42.16156834 F 43.82476583 29.35699921 47.16848117 F 42.03109915 29.82287175 45.96506462 F 43.26243775 32.00325248 44.89439462 F 45.11519232 31.55384660 45.96326135 F 43.27645981 31.93763420 47.07233691 F 44.24171931 26.93258552 46.13916173 F 44.08008418 26.72100227 43.96079144 F 41.27783517 27.47736594 44.27857766 F 41.62266488 27.20977689 46.42332025 F 42.04993754 25.58445304 45.03883059 F 42.91543903 33.58143258 42.60625537 F 46.18876571 33.69223108 41.30113505 F 45.59470695 32.58767291 43.08821708 F 42.09550193 30.60608922 39.66626316 F 42.31288877 32.70057412 39.03740492 F 40.71471926 33.54818702 41.02750683 F 40.64631375 31.56260433 41.94783140 F 39.84383832 31.87148170 39.94222325 F 42.00699441 24.73699533 39.69815162 F 43.67065443 34.31600350 40.66846209 F 45.21523877 34.73235019 42.95002673 C 46.71472253 30.19150156 38.70356100 H 47.50637100 29.69647506 38.14131787 C 46.19112119 31.40533296 38.24935137 H 46.57697298 31.86079333 37.33819846 C 47.10521276 29.67104236 42.94625648 H 47.37825954 30.02837340 41.95687506 C 48.09555075 29.46820619 43.90467277 H 49.13841038 29.65496397 43.65053639 C 47.75371444 29.03875990 45.18837857 H 48.53104077 28.88161764 45.93557594 C 46.23053562 29.60741345 39.87164836 H 46.65199888 28.65724450 40.19534378 NAME = C14H10Br2N2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10Br2N2/c15-13-7-3-1-5-11(13)9-17-18-10-12-6-2-4-8-14(12)16/h1-10H/b17-9+,18-10+ # SMILES : Brc1ccccc1[CH][N][N][CH]c1ccccc1Br # Smarts: Unknown # Reference code: CIQYOR01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.69998620 48.54955974 45.73935691 H 40.49710906 48.05657829 45.16995377 N 39.85611554 48.78291537 47.00363413 C 38.27899069 48.69021517 43.67302646 C 38.47701950 48.93070242 45.04782273 C 37.42927108 49.56669970 45.74887982 H 37.58248772 49.75246764 46.81110342 C 36.25376471 49.94056763 45.11609229 H 35.46268175 50.42974068 45.68332248 C 36.08719643 49.68803190 43.75032014 H 35.16761123 49.97741746 43.24213147 C 37.10092202 49.06209272 43.02745114 H 36.98187149 48.86096486 41.96468685 N 41.08366392 48.34508463 47.46710367 C 42.66078877 48.43778482 50.79771135 C 42.46275995 48.19729758 49.42291508 C 43.51050837 47.56130030 48.72185799 H 43.35729174 47.37553236 47.65963439 C 44.68601475 47.18743237 49.35464552 H 45.47709770 46.69825931 48.78741533 C 44.85258303 47.43996810 50.72041767 H 45.77216823 47.15058254 51.22860634 C 43.83885743 48.06590728 51.44328667 H 43.95790796 48.26703514 52.50605096 Br 41.32214405 49.29074085 51.86395751 C 41.23979326 48.57844026 48.73138090 H 40.44267039 49.07142171 49.30078404 NAME = C12H13NOS2(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H13NOS2/c1-15-12(16-2)13-11(14)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+ # SMILES : CSC(=NC(=O)/C=C/c1ccccc1)SC # Smarts: Unknown # Reference code: CIRYIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.97307380 28.05816764 26.24449214 C 26.46989662 28.00259275 27.54903312 C 27.35368329 27.96695939 28.62837116 C 28.72796217 27.98680960 28.40233008 H 28.71684439 28.12141868 24.99621532 H 26.28666932 28.08644476 25.39818879 H 25.39367365 27.98745257 27.72003193 H 26.97114944 27.92377867 29.64807752 S 35.86194362 28.14071272 25.51151858 S 35.64500425 28.04529674 28.50134280 C 34.82946062 28.08974376 26.93989601 N 33.53098529 28.08304219 26.92065506 C 32.86526123 28.11891698 25.69533093 O 33.44282835 28.16021462 24.59899289 C 31.39596013 28.10493297 25.77150236 C 30.70098512 28.05954429 26.92837725 C 29.25291699 28.04213762 27.09673033 C 37.53448954 28.12231545 26.24292534 C 34.23459820 28.00140505 29.62924328 H 37.72911711 27.20424554 26.80985961 H 38.20429845 28.15197565 25.37497014 H 33.62986927 27.10639321 29.45300730 H 34.67155599 27.97376237 30.63473129 H 30.90626874 28.13427475 24.79740782 H 31.28917462 28.03193251 27.84924785 H 29.41886054 27.95900829 29.24638957 H 37.72397980 29.00335271 26.86739497 H 33.61754481 28.89701502 29.50724150 NAME = C28H20N2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C28H20N2/c1-19-15-17-21(18-16-19)30-27-25-14-8-6-12-23(25)22-11-5-7-13-24(22)26(27)29-28(30)20-9-3-2-4-10-20/h2-18H,1H3 # SMILES : Cc1ccc(cc1)n1c(nc2c1c1ccccc1c1c2cccc1)c1ccccc1 # Smarts: Unknown # Reference code: OTOBAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.55940302 33.95351239 38.49365600 H 48.91993913 33.08602474 37.75537705 H 49.18507279 34.07315333 39.19715219 C 50.23629716 41.98911037 34.03404768 N 50.36467837 39.68751194 33.05303032 N 49.76569741 38.54171839 34.89224031 C 49.96337256 42.71153742 35.23137489 C 49.77822307 39.88828290 35.24852036 C 50.14127779 40.56191846 34.08150151 C 50.57601332 42.66663113 32.84621164 H 50.77509551 42.07298060 31.95490283 C 50.13461834 38.48016997 33.54782747 C 50.03964257 44.12123122 35.16590019 C 50.28363957 37.25451917 32.75534343 C 50.64477687 44.04754805 32.82205909 C 50.37177463 44.77694935 33.99178230 C 49.52358253 36.08789595 32.95098895 H 48.76672575 36.04649222 33.73034254 C 50.65666164 35.00395506 31.10466867 C 49.71318840 34.97568560 32.13217802 H 49.10981780 34.08272643 32.29577108 C 49.54651857 40.56061205 36.49335141 C 49.63332661 41.99525975 36.46470866 C 49.48166994 37.42729329 35.74104096 C 48.16290974 37.13811867 36.09444322 H 47.35995466 37.77858660 35.73124381 C 47.89150195 36.04149209 36.91038297 H 46.85882040 35.82286863 37.18500145 C 49.40682936 42.68661228 37.67397078 H 49.46401163 43.77289445 37.68711296 H 49.83421280 44.72125246 36.05009754 C 48.92009958 35.21358072 37.38001542 C 49.27029965 39.91143375 37.71939291 H 49.22803588 38.82698962 37.75670298 C 49.12165313 42.03048605 38.85929363 H 48.95577236 42.60431048 39.77079092 C 50.52263602 36.61956637 36.20201707 H 51.54714353 36.85501393 35.91731252 C 49.05974980 40.63018020 38.88253584 H 48.85085522 40.10329091 39.81347641 C 50.23772354 35.52308150 37.01065115 H 51.05607103 34.89443224 37.36466282 H 50.90567983 44.56850329 31.90084100 H 50.41993097 45.86580862 33.97902026 C 51.22283239 37.27669586 31.70701191 H 51.79793050 38.18698500 31.54693987 C 51.40713038 36.16358386 30.89338133 H 52.14326209 36.19978677 30.09022453 H 50.80249477 34.13091795 30.46874912 NAME = C17H22Cl3NO11:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C17H22Cl3NO11/c1-7(22)27-5-11-13(29-8(2)23)14(30-9(3)24)12(15(32-11)31-10(4)25)21-16(26)28-6-17(18,19)20/h11-15H,5-6H2,1-4H3,(H,21,26)/t11-,12-,13-,14-,15+/m1/s1 # SMILES : CC(=O)OC[C@H]1O[C@H](OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)OCC(Cl)(Cl)Cl # Smarts: Unknown # Reference code: PAFDUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.99634925 63.32748602 50.31617714 O 38.10898937 62.15408543 52.06102756 O 41.21083465 63.35797695 46.62853258 O 38.49266810 63.89781515 45.96076908 O 38.43131393 62.44972662 44.19787812 O 35.45554291 61.94078446 48.17289020 O 35.41160742 59.65771222 48.16884787 C 39.27880313 62.08960845 49.62245341 H 39.47235921 61.30236636 50.35971904 C 40.50243830 62.34283781 48.72660559 H 40.78616472 61.36975974 48.30064146 C 40.13546551 63.30565779 47.58927316 C 38.88578062 62.83426969 46.85626443 H 39.09837982 61.93143440 46.26597209 C 37.74723478 62.57446256 47.85502784 H 37.45460770 63.53211575 48.31924895 C 38.37406170 63.21169441 51.54132209 H 42.59977604 64.88692237 44.68567349 H 43.29546778 63.37562798 45.30097012 C 38.33373011 63.57349766 44.63548161 C 36.52567859 61.94376886 47.20970938 H 36.19104220 62.54071002 46.35281016 H 36.73683544 60.91604199 46.88754286 C 35.03910745 60.71336234 48.62721980 C 34.08284264 60.88693671 49.77546719 H 33.47745656 59.98362665 49.88945358 H 33.44616041 61.76767814 49.63820843 H 34.67003844 61.03521833 50.69331236 O 41.94752913 65.32014159 47.52692723 H 39.97489877 64.31918720 47.98425714 C 38.08504037 64.57689283 52.10229548 H 37.33025979 65.07664124 51.47998541 H 38.98666275 65.20124051 52.08392877 C 42.04008325 64.44645171 46.69019679 C 43.04114255 64.40578146 45.57030762 H 43.93484091 64.96487419 45.86052032 C 38.02953518 64.81221228 43.83804374 H 37.74918790 64.53224550 42.81970872 H 38.91911150 65.45599724 43.80893942 H 37.22677158 65.39045545 44.31114864 H 37.70970384 64.48111343 53.12406659 Cl 45.58072244 62.71738723 47.70017459 Cl 47.62178408 62.11192879 49.70536202 Cl 46.16836451 64.64676110 49.80287532 O 42.89925188 60.89326965 49.27644061 O 43.74290723 62.82099337 50.22407657 N 41.64649288 62.81594687 49.47181552 H 41.72562903 63.80625305 49.68014181 C 42.76657717 62.05510323 49.60734542 C 45.02083436 62.21511061 50.33659857 H 44.96370259 61.15210917 50.06763289 H 45.36550838 62.33246633 51.37180371 C 46.04189412 62.90575537 49.41942100 NAME = C30H30O2:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C30H30O2/c1-3-5-21-31-29-23-28(20-18-26-15-11-8-12-16-26)30(32-22-6-4-2)24-27(29)19-17-25-13-9-7-10-14-25/h7-16,23-24H,3-6,21-22H2,1-2H3 # SMILES : CCCCOc1cc(C#Cc2ccccc2)c(cc1C#Cc1ccccc1)OCCCC # Smarts: Unknown # Reference code: RURREC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.54337662 42.39315668 36.38933156 C 35.18694945 42.23322110 34.65263909 H 34.42442772 42.11945581 33.86111661 C 33.06452798 41.90553058 37.63498348 C 31.91305239 42.48881790 38.20232019 C 35.01728771 38.88447096 39.48630696 C 33.73443137 40.85321111 38.29187155 C 34.31907976 39.94150483 38.85571337 C 34.58513590 38.36354410 40.72499735 H 31.56835226 42.09706602 39.15545199 H 29.33511256 42.61704288 39.23651826 H 34.93562600 36.93237853 42.29057627 H 33.69919886 38.78770629 41.19570582 C 28.61587152 47.59204671 35.07538668 C 28.36459701 49.13839025 33.23062222 C 29.50094566 48.59711899 32.62327694 C 27.92731158 48.63082540 34.45746763 H 27.82213918 49.95221360 32.75007813 H 28.28033915 47.19203090 36.03131371 H 27.04162387 49.04910529 34.93594856 C 31.71828271 44.01624304 36.32259078 C 32.86976929 43.43296576 35.75526224 C 29.76535351 47.03708977 34.47108975 C 31.04834574 45.06852126 35.66566590 C 30.46366475 45.98017871 35.10177886 C 30.19742909 47.55792175 33.23233165 H 33.21446866 43.82471818 34.80213006 H 35.44776225 43.30476694 34.72097772 H 29.84675123 48.98885915 31.66658671 H 31.08339973 47.13379699 32.76165261 C 28.36651007 44.52469411 39.61535197 C 27.70670266 44.12920828 40.93938455 C 26.46826360 44.96707185 41.26022834 H 27.64759725 44.41699882 38.78808774 H 28.65791365 45.58640124 39.64071721 H 28.43848970 44.22755239 41.75790952 H 25.70244579 44.86183755 40.47847497 H 27.43008183 43.06262769 40.90732629 H 26.71815956 46.03505670 41.33537433 H 26.01430292 44.66414516 42.21306236 O 30.12451664 44.13942837 38.05442072 C 31.23948062 43.52867055 37.56827989 C 29.59589509 43.68859060 39.30496238 H 30.35834786 43.80231197 40.09655589 C 36.41628597 41.39706176 34.34221253 C 37.07601259 41.79244618 33.01811054 C 38.31437455 40.95449127 32.69720811 H 37.13525809 41.50477804 35.16942050 H 36.12484271 40.33536183 34.31692743 H 36.34415587 41.69411104 32.19964727 H 39.08025753 41.05970551 33.47890240 H 37.35270200 42.85901147 33.05010057 H 38.06440455 39.88652111 32.62212060 H 38.76828608 41.25735426 31.74433047 C 36.16672422 38.32946503 38.88196748 C 36.41779067 36.78287005 40.72654897 C 35.28149378 37.32419652 41.33394055 C 36.85516077 37.29054058 39.49977680 H 36.96014637 35.96892484 41.20700184 H 36.50231720 38.72955769 37.92609383 H 37.74081193 36.87222109 39.02126235 NAME = C26H26N4:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C26H26N4/c1-17-8-23-25(10-19(17)3)29(15-27-23)13-21-6-5-7-22(12-21)14-30-16-28-24-9-18(2)20(4)11-26(24)30/h5-12,15-16H,13-14H2,1-4H3 # SMILES : Cc1cc2n(cnc2cc1C)Cc1cccc(c1)Cn1cnc2c1cc(C)c(c2)C # Smarts: Unknown # Reference code: PEDSAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 36.48468533 34.04155954 22.14551203 C 35.51368908 34.47410642 22.91529715 H 34.47498405 34.15708804 22.85544704 H 28.08241695 38.20878612 19.75320885 N 34.08737561 39.19328163 20.70574364 N 33.71996639 37.78661635 18.97538555 C 32.73319891 38.89906215 20.73259817 C 31.69658527 39.29223946 21.57857687 H 31.86869721 39.95356834 22.42841022 C 30.18509551 37.92106882 20.22063950 C 30.41478234 38.80190167 21.32002900 C 32.52546523 38.02305842 19.64245207 C 34.60863956 38.49010610 19.63715072 H 35.66927302 38.54444099 19.40236769 C 31.23843193 37.53712465 19.39124331 H 31.06738081 36.86211203 18.55215784 C 34.97606897 37.58737738 24.58203038 C 37.27128050 35.59136748 23.65495197 C 34.81218289 40.02505472 21.64618687 H 34.38000312 41.03767472 21.64815969 H 35.84084268 40.11930254 21.26698960 C 34.93805879 38.10055028 23.28425378 H 34.99740129 37.41928615 22.43430581 C 34.82596873 39.47402697 23.05947980 C 28.79846652 37.39602626 19.94908911 H 28.79674338 36.73342871 19.07563607 H 28.39994283 36.82552511 20.80197089 C 29.27637446 39.21043011 22.21827345 H 29.62447344 39.88078597 23.01337366 H 28.80009908 38.34168122 22.69775957 H 28.48370480 39.73397565 21.66236098 C 34.74286461 40.34167551 24.15276635 H 34.64437359 41.41576324 23.98648142 C 34.78632146 39.83892670 25.45292434 H 34.72665508 40.51944882 26.30209180 C 34.90658404 38.46629603 25.66749445 H 34.94647739 38.07504311 26.68551212 C 35.07567013 36.09220298 24.81864591 H 35.45657850 35.90355812 25.83434077 H 34.07706943 35.63323200 24.76360765 C 37.60771320 34.72850402 22.58667243 C 38.93123709 34.67995551 22.13764874 H 39.20146898 34.01655614 21.31555585 H 41.42355289 34.71904534 21.43505816 H 42.01378431 35.12509449 23.05760035 C 38.21497594 36.40934167 24.27558171 C 39.53388398 36.35490601 23.81976390 C 39.89335520 35.48504920 22.74675155 C 40.57332691 37.22958811 24.47103075 H 41.04243771 37.91565384 23.74941258 H 41.38827929 36.63695388 24.91381804 C 41.31929653 35.43252046 22.26088440 H 41.66811237 36.41274971 21.90151601 H 37.94339729 37.08595801 25.08649089 H 40.13096022 37.83715704 25.26971741 NAME = C11H12O4(3):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H12O4/c12-6-9-7-1-2-8-5-10(13)15-11(8,9)14-4-3-7/h2,6-7,9H,1,3-5H2/t7-,9-,11+/m0/s1 # SMILES : O=C[C@H]1[C@@H]2CCO[C@@]31OC(=O)CC3=CC2 # Smarts: Unknown # Reference code: CISQIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.78134981 22.00847819 15.42358266 O 19.58639004 20.15148135 17.37561076 C 21.14759162 22.54865087 17.03085022 H 21.69933009 21.66743889 16.67668115 C 20.44197953 22.18868882 18.35413774 H 21.18787043 21.95303964 19.13635478 C 19.53499002 20.97289743 18.26786492 H 18.81881373 20.85392692 19.11549343 H 20.59667354 23.53857669 15.16980635 O 18.96212838 23.27238638 19.99381490 O 16.96359321 23.91131356 20.83328866 O 20.65065151 24.49330399 19.10912090 C 19.71163365 23.45938376 18.79292568 C 17.72549594 23.89556876 19.90661783 C 17.54872370 24.47418793 18.50558325 H 17.59784725 25.57224889 18.58655169 C 18.69886984 23.88940384 17.75397197 C 18.88707509 23.63278026 16.45583443 H 18.12323801 23.90913497 15.72409533 C 20.10912748 22.92279290 15.94395488 C 22.14915538 23.67798558 17.33606253 H 22.92826558 23.28759840 18.00906644 H 22.65309135 24.00728267 16.41484306 C 21.46855894 24.87807673 17.99136145 H 22.20205326 25.57820895 18.40858899 H 20.85504886 25.42850989 17.25606521 NAME = C21H28N4O5:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C21H28N4O5/c1-13-11-18(21(19(13)26)9-7-14(8-10-21)20(2,3)4)23-22-16-6-5-15(24(27)28)12-17(16)25(29)30/h5-6,12-14,22H,7-11H2,1-4H3/b23-18+/t13-,14-,21-/m1/s1 # SMILES : C[C@@H]1C/C(=N\Nc2ccc(cc2N(=O)=O)N(=O)=O)/[C@@]2(C1=O)CC[C@H](CC2)C(C)(C)C # Smarts: Unknown # Reference code: PEQWEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.83034558 22.70551544 19.47241682 O 25.09148338 22.66758186 15.48689882 O 23.33568157 22.83717789 16.78481528 N 27.31120457 23.03688054 22.39166555 N 27.86312988 22.91989824 21.15270192 N 29.05501274 22.67746648 18.48448914 N 24.55471307 22.76742432 16.59342744 C 27.62965583 23.17377870 24.81245602 C 28.12629951 23.02543131 23.39209071 C 29.63421350 22.89326943 23.32844512 C 30.10573482 22.70671065 24.77808125 C 26.78098173 24.43790351 25.07677369 C 25.34200661 24.34945345 24.56330014 C 24.59934720 23.10796277 25.08616899 C 25.41723572 21.85056449 24.74457265 C 27.07617163 22.88275115 20.04756732 C 27.62368719 22.76581253 18.73050157 C 26.79249819 22.72952583 17.61124455 C 25.42290390 22.80688826 17.77608642 C 24.85139544 22.92100308 19.05495559 C 25.66316567 22.95745085 20.16446606 C 31.45211695 23.32484835 25.13591595 C 23.09690886 23.03102611 24.64834078 C 22.93518375 22.92352954 23.12000007 H 28.87421150 22.85600741 20.97277827 H 29.95111849 22.07003285 22.67002458 H 30.06693301 23.81466306 22.89786676 H 27.28413624 25.31154917 24.63637388 H 24.82076082 25.26602461 24.87099602 H 25.35006874 24.34559183 23.46397044 H 25.45841020 21.71018832 23.65427837 H 25.24460255 23.04312379 21.16232967 H 27.22928200 22.64028648 16.62042507 H 23.76913027 22.97808641 19.14825458 H 32.26417306 22.86352311 24.55953803 H 31.45377431 24.40341721 24.92548702 H 21.27425339 24.19220544 24.94915666 H 21.87055179 22.85939660 22.85438080 H 23.34586122 23.80164863 22.60271383 H 23.42514593 22.02637419 22.71704160 H 21.34637034 21.81556291 25.11595113 H 22.81785924 20.85769151 24.91321231 O 29.02479482 23.60087588 26.77360401 C 28.93905304 23.22449189 25.62421151 C 26.83992949 21.91834517 25.30090170 C 22.35254813 24.28840228 25.13852619 C 22.42900230 21.80673605 25.30461975 H 30.14078594 21.62269805 24.99643326 H 26.78542932 24.59066843 26.16743442 H 24.57709580 23.18514693 26.19084851 H 24.93960504 20.95278241 25.16006554 H 27.39535493 21.00495466 25.03897445 H 26.80845900 21.97026180 26.40112294 H 31.66505400 23.19368492 26.20346100 H 22.48867768 24.43497454 26.22019341 H 22.69130444 25.19974094 24.62913187 H 22.57651844 21.80941081 26.39474545 NAME = C25H23ClP2S2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C25H23ClP2S2/c26-25(27(29,21-13-5-1-6-14-21)22-15-7-2-8-16-22)28(30,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25,27-28H # SMILES : ClC(P(c1ccccc1)(c1ccccc1)[S])P(c1ccccc1)(c1ccccc1)[S] # Smarts: Unknown # Reference code: PIGKAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.63597217 57.76888901 38.94095522 C 25.80331882 56.69047481 39.81382740 H 25.36200228 55.72205487 39.57902479 C 26.52612679 56.85154351 40.99238176 H 26.63039128 56.02030433 41.68997565 C 26.19418837 59.00810011 39.25260056 H 26.05758444 59.85525553 38.58065422 C 27.10330281 58.09226293 41.30003833 C 26.93086829 59.17217589 40.42684279 H 27.36276379 60.14346402 40.66137462 Cl 30.18380829 57.42411175 40.86311930 P 31.13439779 57.56787229 43.76230344 C 29.63472557 57.30878210 42.56017565 H 29.34370261 56.26062602 42.70146269 C 31.26161501 55.90533279 44.52465999 C 32.54195093 55.38458309 44.74457728 H 33.40901144 55.96282277 44.42404802 C 32.69463196 54.13707972 45.34872680 H 33.69483768 53.73638617 45.51288661 C 31.57235381 53.40201335 45.73439760 H 31.69325809 52.42495752 46.20231777 C 30.29387121 53.91729048 45.51393380 H 29.41321545 53.34740033 45.81011096 C 30.13392309 55.16455245 44.91018351 H 29.12565013 55.55593497 44.75166998 C 30.65876613 58.70327030 45.12212429 C 30.04719134 60.52434290 47.15623860 H 29.80553364 61.23397193 47.94782172 C 29.56549032 59.21717262 47.21960103 H 28.94779078 58.89909769 48.05908026 C 29.86867345 58.30610141 46.20815424 H 29.48417242 57.29220626 46.27334363 S 27.07679635 57.41720457 44.37382126 S 32.74032615 58.16222988 42.83252444 P 28.03158166 58.23451489 42.86892459 C 28.45228072 59.99735809 43.06076878 C 29.40772332 60.62461763 42.24495841 H 29.94735883 60.05970405 41.48618853 C 29.68751190 61.97801437 42.42531943 H 30.43771258 62.45885489 41.79801125 C 29.01922295 62.70918900 43.40930518 H 29.24308638 63.76706637 43.54740576 C 28.07436748 62.08326253 44.22313081 H 27.56299087 62.64687911 45.00303559 C 27.79168250 60.72903553 44.05276600 H 27.07735531 60.21871313 44.69895527 C 31.15920021 60.01131870 45.07389941 H 31.79960740 60.30004697 44.24150886 C 30.84825122 60.91839043 46.08263581 H 31.23431995 61.93592399 46.02856255 NAME = C30H42Si3:GW5000.v0 # Number of atoms: 75 # Common name: Unknown # InChI=1S/C30H42Si3/c1-21-19-33-20-22(2)24(4)32(7,8)30(33)28(26-17-13-10-14-18-26)27(25-15-11-9-12-16-25)29(33)31(5,6)23(21)3/h9-18,21-24H,19-20H2,1-8H3/t21-,22-,23+,24+,33-/m1/s1 # SMILES : C[C@@H]1C[Si@@]23C[C@@H](C)[C@@H]([Si]([C]3C(=C([C]2[Si]([C@H]1C)(C)C)c1ccccc1)c1ccccc1)(C)C)C # Smarts: Unknown # Reference code: POVCUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 37.14085542 29.51341096 34.81915829 C 38.56458300 28.33768895 35.00522966 H 35.23062420 31.18394593 36.69965158 C 35.53497610 28.55635231 35.09509706 H 34.65704811 29.21515122 35.05005067 H 35.53246787 28.05105778 36.07097525 H 35.41842658 27.78454546 34.32173798 C 37.07357267 30.42386153 33.16912638 H 36.83841545 29.73512231 32.34842451 H 37.83459439 27.38895594 29.92903604 H 37.83844999 27.02092486 32.38907835 Si 39.10554937 27.94524942 36.74446406 C 39.07572135 29.57980936 37.68996882 H 39.35678946 29.39588783 38.73924530 H 39.85198947 30.24430298 37.27654272 C 37.69852433 30.28716051 37.63834392 H 36.91898124 29.55476678 37.92408721 C 38.19970540 26.60187352 37.71480152 H 37.23303912 26.99782627 38.06490790 H 37.96112776 25.76977037 37.03231709 C 37.67340460 31.39449001 38.70781889 H 37.95727427 30.98569720 39.68741880 C 38.06817763 25.26549912 39.83430235 H 37.18009461 25.86090421 40.08750937 H 38.54345249 24.96682041 40.77716489 H 37.72235132 24.35281768 39.32479622 H 38.19296106 31.45436509 35.89420155 C 36.07926020 31.70935113 36.23626883 H 35.76683303 31.99529519 35.22276919 H 36.30737313 31.21089294 33.17749059 H 38.04169908 30.88865591 32.93909446 H 36.68306663 31.85404879 38.81789430 H 38.39137418 32.19132373 38.45936571 H 36.22960138 32.64394734 36.79380630 C 39.59808199 27.94724990 34.20037858 C 40.76833226 27.27050925 34.87500676 C 40.74206551 27.21098745 36.24037108 C 42.84212492 24.93236703 36.82426892 H 43.70615850 25.42334035 36.35993359 H 42.36172238 24.31642840 36.05221686 C 39.62485394 28.17053750 32.73291450 C 40.63708887 28.92892643 32.12442904 H 41.43018903 29.35539608 32.73841880 C 40.62966226 29.15005124 30.74880128 H 41.41634316 29.75271130 30.29456779 C 39.62351598 28.59828784 29.95229250 H 39.62413128 28.76489442 28.87521629 C 38.62054519 27.82871188 30.54355985 C 38.62046266 27.62106365 31.92238060 C 41.86109336 26.69777351 34.04928669 C 43.17828956 27.14885738 34.22020447 H 43.37450664 27.93121188 34.95432640 C 44.22085047 26.61587770 33.46306241 H 45.23741711 26.98315261 33.60603542 C 43.96343611 25.61442068 32.52573928 H 44.77677309 25.19405007 31.93444760 C 42.65573720 25.15753804 32.34578985 H 42.44666468 24.37533244 31.61582904 C 41.61259791 25.70180220 33.09203818 H 40.59354747 25.34646956 32.93996845 Si 41.63310641 26.20228115 37.51815365 C 40.26754505 25.25542595 38.50332528 H 39.92052285 24.46706565 37.80750522 C 39.01142068 26.07228117 38.92326973 H 39.35893011 26.93945580 39.51738392 C 40.93915995 24.56223385 39.70573972 H 40.30623100 23.77750943 40.14224139 H 41.16597090 25.28333790 40.50543232 H 41.88679037 24.08194621 39.42656910 C 42.53431950 27.38080035 38.68857034 H 43.03850301 26.83942716 39.50067561 H 41.84130562 28.10445600 39.13994866 H 43.29593255 27.94997544 38.13783349 H 43.21767649 24.26533085 37.61205519 NAME = C19H33N2O4P:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C19H33N2O4P/c1-7-15(6)17(20)18(22)21-19(16-11-9-8-10-12-16)26(23,24-13(2)3)25-14(4)5/h8-15,17,19H,7,20H2,1-6H3,(H,21,22)/t15-,17-,19-/m0/s1 # SMILES : CC[C@@H]([C@@H](C(=O)N[C@@H](P(=O)(OC(C)C)OC(C)C)c1ccccc1)N)C # Smarts: Unknown # Reference code: QAKQUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.00424164 55.84823762 42.73392819 H 44.96854835 57.70750507 41.40445829 H 44.60303673 56.15944243 40.63191664 H 45.97166452 53.37264216 42.00787711 C 51.72406910 47.09377211 44.02871018 H 52.66131014 46.92920070 43.47909386 H 51.40364914 46.13466470 44.45804161 C 50.32076480 46.73455506 41.92971364 H 49.53838927 47.17369884 41.30032543 H 49.96189715 45.76347507 42.29662448 H 51.21294397 46.55996143 41.31272794 P 50.58446008 50.32393414 43.09408141 O 51.12965830 48.91642573 42.55025713 O 49.86923379 50.31482497 44.39107150 N 48.99917516 52.25066652 42.13390480 H 48.54657493 52.31375543 43.03981692 O 51.87341441 51.26451243 43.11781845 O 49.71611464 53.36624103 40.27946332 C 49.53100859 50.96168109 41.71789965 H 50.17951278 51.17959113 40.85662346 C 48.47086739 49.97093206 41.27784611 C 48.48028833 54.64134735 41.92639747 H 48.21214324 54.47697966 42.98440768 C 47.18232264 54.97662048 41.14463961 H 47.50713518 55.26902194 40.12980749 C 49.12199216 53.36717782 41.36095936 C 50.64846995 47.64005201 43.10349973 H 49.73920880 47.85695210 43.68265444 C 48.43391314 49.55706468 39.94142585 H 49.16014164 49.96407923 39.23669378 N 49.41689608 55.76820769 41.87410682 H 49.85061625 55.77458546 40.94683081 H 50.17589249 55.62065758 42.54074459 C 46.47240827 56.17937506 41.79040135 H 47.23845381 56.91816397 42.06322208 C 45.42082869 56.84302580 40.89970077 H 45.86905076 57.20547062 39.96314192 C 52.87722132 51.28277159 42.04302610 H 52.49933503 50.67694902 41.20398238 C 46.25953139 53.75848065 41.01735758 H 46.72769777 52.93590827 40.46142125 H 45.33500305 54.02200575 40.48834895 C 47.52606566 49.45507431 42.17637962 H 47.55405976 49.75835711 43.22358233 C 46.54427599 48.12390374 40.40840709 H 51.91518382 47.79189382 44.85291789 C 53.04086636 52.72710389 41.60059088 H 52.10484146 53.12246348 41.18711458 H 53.81350602 52.79687203 40.82280919 H 53.34957574 53.35227731 42.44943511 C 46.57101365 48.53617906 41.74268774 H 45.84556001 48.13710425 42.45170533 C 47.47680261 48.63924997 39.50702585 H 47.45947110 48.32767509 38.46265447 C 54.14810051 50.64784312 42.58470079 H 53.96053294 49.61310368 42.89614210 H 54.52030545 51.21265339 43.44984594 H 54.92851624 50.64228162 41.81166437 NAME = CH2As2Cl4:GW5000.v0 # Number of atoms: 9 # Common name: Unknown # InChI=1S/CH2As2Cl4/c4-2(5)1-3(6)7/h1H2 # SMILES : Cl[As](C[As](Cl)Cl)Cl # Smarts: Unknown # Reference code: CIYHEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 4.99042236 38.02597626 29.60079333 As 4.32888159 38.81136602 31.56175641 As 7.01296513 39.80528574 33.26444275 Cl 6.97251470 40.98973830 31.38661156 C 5.96480392 38.27015166 32.59465015 H 5.64704737 37.68796710 33.46917641 H 6.61395381 37.66489519 31.94942453 Cl 5.35106677 40.74013270 34.40116864 NAME = C20H28O4S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C20H28O4S/c1-14(21)11-17(15-7-5-4-6-8-15)25(23,24)13-20-10-9-16(12-18(20)22)19(20,2)3/h4-8,14,16-17,21H,9-13H2,1-3H3/t14-,16+,17+,20+/m0/s1 # SMILES : C[C@@H](C[C@@H](S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)c1ccccc1)O # Smarts: Unknown # Reference code: QIDCEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.76283295 34.97196747 38.39066185 H 37.02733532 33.20958933 39.63518528 C 36.95673796 33.11010052 41.78876726 C 37.22604739 33.77294556 42.98702095 H 36.53308116 32.10594016 41.80026994 H 37.01685934 33.28851149 43.94058657 O 36.12860335 36.26248314 37.05436567 C 38.09033935 35.64839075 39.19346762 C 37.46927021 37.03945933 38.95278089 C 37.05360390 37.27471790 37.49276032 C 36.49092555 38.67656494 37.28649246 C 37.77734485 35.02340232 40.52883502 C 38.03245634 35.68630641 41.73950945 H 36.57791843 37.12652218 39.59532778 H 38.15929283 37.83241451 39.27960474 H 37.93040488 37.13212906 36.84603746 H 36.17708912 38.81098755 36.24406822 H 37.24285270 39.44210399 37.52213693 H 35.61872614 38.85367622 37.93611512 H 38.47124230 36.68286921 41.72722658 H 35.28739007 36.40917016 37.51780429 C 37.76151016 35.06252290 42.95667104 H 37.97336424 35.58689072 43.88854441 O 41.81771365 31.88049647 38.01614243 C 43.93170310 33.34504673 40.49320472 C 43.71169798 32.14391274 39.56148726 C 42.40046284 32.51446285 38.87019721 C 41.96346520 33.87440195 39.46463095 C 43.00524461 34.86200840 38.83924562 C 44.32689657 34.53096567 39.58877969 C 42.47879394 33.71536755 40.94098944 C 41.75483545 32.59645895 41.70736187 C 42.41529224 34.98323787 41.79854859 C 40.48303225 34.09970374 39.21288052 H 44.62466584 33.15361071 41.32210651 H 43.58419564 31.18893926 40.09004211 H 44.50915484 31.99551867 38.82035475 H 44.67698677 35.38972624 40.17394356 H 45.13925926 34.25708616 38.90329918 H 42.29720358 32.35661419 42.63266353 H 41.64085529 31.66561820 41.13685460 H 40.74669475 32.92091680 42.00264992 H 41.37663969 35.23184758 42.04935352 H 42.84273286 35.86589281 41.31319701 H 39.88847492 33.71960786 40.05313784 H 40.17656625 33.55826137 38.30474344 H 42.95955799 34.81490188 42.73982221 S 39.92166608 35.79994143 38.94879953 O 40.16600973 36.16460536 37.55717608 O 40.44319117 36.67590814 39.99574468 H 42.68945488 35.89587116 39.01657125 H 43.07498605 34.73343324 37.75224397 NAME = C33H53N5O9:GW5000.v0 # Number of atoms: 100 # Common name: Unknown # InChI=1S/C33H53N5O9/c1-20(47-29(2,3)4)22(23(39)35-31(7,8)25(41)37-33(11,12)27(43)45-13)34-24(40)30(5,6)36-26(42)32(9,10)38-28(44)46-19-21-17-15-14-16-18-21/h14-18,20,22H,19H2,1-13H3,(H,34,40)(H,35,39)(H,36,42)(H,37,41)(H,38,44)/t20-,22+/m1/s1 # SMILES : COC(=O)C(NC(=O)C(NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)(C)C)(C)C)(C)C)(C)C # Smarts: Unknown # Reference code: QIXLEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 123, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.13229674 36.52932952 30.63502894 H 37.87447083 34.45373990 31.61484874 H 38.29175516 34.28685128 29.88425431 H 39.43188162 36.70033091 26.00124438 C 36.88232957 40.90658315 31.61111721 C 36.87420304 42.07232240 34.16091645 C 35.66822877 41.73380212 33.54463238 H 34.72213495 41.92510336 34.05079207 C 35.67474519 41.15404148 32.27622305 H 34.73170756 40.89204403 31.79327694 C 36.87670969 40.26146213 30.25307979 H 35.94045809 40.46280384 29.72064436 H 37.72788637 40.59139264 29.64608372 O 36.91615818 38.80080345 30.34931814 H 36.87244011 42.52760709 35.15120833 C 39.18877267 36.02581151 30.86885604 C 38.67540216 34.57683575 30.87157592 H 39.49333349 33.89854581 31.13821556 C 39.69821580 36.43166913 32.25912270 H 40.04595245 37.47019311 32.25480565 H 40.53741857 35.79306151 32.55311299 H 38.88995821 36.32671993 32.99464099 C 40.37235142 36.08984296 29.86135819 O 41.50610223 35.75788434 30.21277138 N 40.05529528 36.50023591 28.61123600 H 39.09187846 36.78176973 28.46264917 C 41.00407535 36.70691125 27.51216309 C 40.22576488 37.36924296 26.36278398 C 41.61173144 35.37060458 27.05889814 H 42.13953037 34.88418349 27.88654308 H 42.32582060 35.54242577 26.24727348 H 40.81249609 34.70589057 26.70620096 C 42.15477691 37.68055113 27.89670067 O 43.19365677 37.67673974 27.22619506 N 44.14878557 37.43319534 30.28194064 H 43.22514880 37.00480259 30.21286594 C 45.26125504 36.55796521 30.67992001 C 45.94809169 37.05365637 31.95827099 H 46.80847695 36.41349086 32.17995268 H 45.24034446 37.00999868 32.79691103 C 44.68290418 35.14869405 30.90150624 H 43.93780735 35.16272625 31.70803317 H 45.49466575 34.46674562 31.17841960 H 44.20199213 34.76708349 29.99203151 C 46.32017252 36.40752030 29.54518406 O 47.46540797 36.03720541 29.80928606 N 45.87820231 36.57730736 28.27609999 H 44.94273288 36.94008153 28.09381387 C 46.76619526 36.40129760 27.12646415 H 48.42389863 37.43086842 26.15783052 C 45.89650155 36.31477628 25.85780532 H 45.17573172 35.49088805 25.93061594 H 46.53555422 36.15155335 24.98155429 H 45.33960558 37.24965325 25.71935329 C 47.53508646 35.06708542 27.24019692 O 48.67735414 34.89688881 26.87222321 O 46.73116565 34.06769571 27.68853360 C 47.38787627 32.79957298 27.84888448 H 47.80616059 32.45010697 26.89620967 H 46.61510348 32.11203342 28.20566188 H 48.19666503 32.88372635 28.58587707 C 38.08951452 41.25214134 32.23516379 H 39.03226994 41.05100129 31.72534521 C 38.08261836 41.83072980 33.50419286 H 39.02500097 42.09549000 33.98374133 C 38.15826429 38.24849325 30.36027568 O 39.20384839 38.87621398 30.25873194 H 40.90577213 37.57777742 25.52967297 H 39.77518703 38.31825482 26.68560575 N 41.96376699 38.52806674 28.93369116 H 41.10059510 38.51135271 29.48014587 C 43.03591691 39.42900012 29.32852509 H 43.42996543 39.90540790 28.41806804 C 42.53725735 40.54921418 30.25934201 H 43.43821028 41.13094861 30.50776540 C 41.51584887 41.45365052 29.56534909 H 40.59707552 40.89951432 29.33704638 H 41.92611459 41.85545563 28.62859409 H 41.24838018 42.29920607 30.20939038 O 41.97103317 39.95822186 31.43527169 C 42.39749574 40.45055049 32.73893530 C 42.12752966 41.95564304 32.88352882 H 42.75890921 42.55044173 32.20980823 H 42.35194233 42.28183955 33.90800669 H 41.07731857 42.19129190 32.67052966 C 41.52452913 39.65418796 33.71044215 H 40.45982318 39.82034939 33.50558217 H 41.73224437 38.58147306 33.60784858 C 43.87656550 40.13931368 32.99240445 H 44.05476896 39.06140293 32.91428177 H 44.16452845 40.46461895 34.00146772 H 44.54119891 40.64229697 32.27903479 C 44.28875086 38.73095516 29.91326863 O 45.33779110 39.37150131 29.97589096 H 46.30198317 38.08231314 31.83605353 C 47.76282786 37.56467108 27.02165456 H 47.20597367 38.50395645 26.91366416 H 48.38009622 37.62097204 27.92446608 H 41.73168667 39.94685157 34.74805223 NAME = C24H28N2O12S2:GW5000.v0 # Number of atoms: 68 # Common name: Unknown # InChI=1S/C24H28N2O12S2/c27-25(28)17-13-19-21(37-11-7-33-3-1-31-5-9-35-19)15-23(17)39-40-24-16-22-20(14-18(24)26(29)30)36-10-6-32-2-4-34-8-12-38-22/h13-16H,1-12H2 # SMILES : O=N(=O)c1cc2OCCOCCOCCOc2cc1SSc1cc2OCCOCCOCCOc2cc1N(=O)=O # Smarts: Unknown # Reference code: QIZWOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 57.90051013 50.11043858 40.54125335 C 60.49431312 55.13808372 48.30550596 C 57.41613278 55.13803916 46.26044779 C 59.55285346 54.33993870 48.96593825 C 58.35757987 54.33989475 45.59999648 C 59.93834799 53.29546936 49.80316232 C 57.97206701 53.29540729 44.76280000 C 61.31685094 53.00169509 49.99496570 C 56.59355915 53.00162416 44.57104087 C 62.25714662 53.78283850 49.35229445 C 55.65327923 53.78274011 45.21376592 C 61.85523293 54.83719036 48.51809135 C 56.05520875 54.83710526 46.04794423 O 59.08073985 52.51603644 50.48878408 O 58.82965007 52.51596407 44.07716340 C 57.76502535 53.01214022 50.78574339 C 60.14541119 53.01198472 43.78028026 C 57.31126231 52.31552734 52.05197179 C 60.59918627 52.31535658 42.51406500 O 58.08712303 52.76541079 53.15545174 O 59.82342318 52.76534309 41.41055891 C 58.61256140 51.73561127 53.99088386 C 59.29795706 51.73562267 40.57504991 C 59.86304795 51.05212425 53.45857626 C 58.04743607 51.05214511 41.10728813 O 60.98874180 51.90952608 53.64400215 O 56.92179497 51.90964085 40.92200817 C 62.19692492 51.41478079 53.07981069 C 55.71358093 51.41486762 41.48611211 C 62.60436005 52.19126369 51.84018442 C 55.30609294 52.19129181 42.72575540 O 61.61090289 51.96288808 50.82326799 O 56.29947119 51.96282732 43.74273361 H 58.49630657 54.56139863 48.83030063 H 59.41412816 54.56137358 45.73559464 H 54.58612650 53.61260213 45.09012575 H 57.07451005 52.79348949 49.95399778 H 60.83586555 52.79327715 44.61206158 H 57.80416153 54.09991460 50.94632004 H 60.10635957 54.09976323 43.61971012 H 56.24511295 52.55220867 52.22325601 H 61.66536746 52.55194049 42.34284322 H 57.39568753 51.22464451 51.91491348 H 60.51464950 51.22447862 42.65109470 H 57.84299694 50.96610044 54.18522971 H 60.06749189 50.96609267 40.38065913 H 59.06088007 52.22235752 39.61890210 H 59.74153024 50.79835036 52.39215158 H 58.16895508 50.79820780 42.17367450 H 62.11212614 50.34167999 52.83864621 H 55.79836901 50.34175740 41.72723458 H 54.91320577 51.52503027 40.73514101 H 62.65136957 53.26694179 52.06765943 H 55.25913115 53.26698383 42.49833814 H 54.31325324 51.85448838 43.07185848 H 58.84967303 52.22226613 54.94706432 S 60.00281299 56.46511479 47.21683701 S 57.90764889 56.46512155 47.34904928 N 62.89177754 55.60637370 47.87172739 N 55.01867889 55.60624627 46.69438124 O 62.52162846 56.54793242 47.13874255 O 55.38883744 56.54788855 47.42725360 O 53.83404249 55.30678321 46.50961068 H 63.32429812 53.61273616 49.47599346 H 62.99733238 51.52491123 53.83075044 H 63.59716602 51.85444763 51.49399612 O 64.07641785 55.30702954 48.05667199 NAME = C20H32N4P2Se2:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C20H32N4P2Se2/c1-19(2,3)23-25(27,21-17-13-9-7-10-14-17)24(20(4,5)6)26(23,28)22-18-15-11-8-12-16-18/h7-16,21-22,25-26H,1-6H3 # SMILES : CC(N1[P@]([Se])(Nc2ccccc2)N([P@]1([Se])Nc1ccccc1)C(C)(C)C)(C)C # Smarts: Unknown # Reference code: QODMIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 126, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 30.49973721 24.50718129 30.70599638 Se 27.56981917 24.31823905 27.68638967 Se 32.14243439 25.45379605 29.83670460 N 29.71146356 23.17671541 29.98247886 N 28.93686657 25.23347942 30.58394122 N 26.97766787 23.28124306 30.49669623 H 26.28592887 22.92490537 29.84104191 N 30.74873507 23.98021133 32.28788309 H 29.92054865 23.49127853 32.63417461 C 30.28397634 21.94070184 29.36975664 C 31.38008621 21.40528564 30.30260426 H 30.98129772 21.17759736 31.29920148 H 31.79594419 20.48306527 29.87619101 C 30.86926121 22.24225874 27.97951153 H 30.09691821 22.63646557 27.30819775 H 31.67426326 22.98369356 28.04846910 H 31.27875831 21.32257394 27.53970635 C 29.15682064 20.90295481 29.26120041 H 28.73926625 20.66875156 30.24867216 H 28.35019154 21.25500168 28.60399583 H 29.55689949 19.97685877 28.82836648 C 28.51684738 26.64982094 30.78919742 C 29.20492925 27.15474275 32.06668836 H 30.29910914 27.11994281 31.97806962 H 28.91827663 28.19822888 32.25047873 H 28.91038539 26.56181463 32.94253162 C 28.91524250 27.52010766 29.58508838 H 30.00137148 27.50785559 29.43675330 H 28.43938155 27.15277855 28.66772286 C 26.99206622 26.67829865 30.97523141 H 26.47278292 26.31513958 30.07882683 H 26.67486852 26.06826179 31.83077206 H 26.67015209 27.71239055 31.15445420 C 27.00589481 22.63441446 31.75067648 H 27.86871008 24.29283458 32.82330278 C 26.47461802 21.34041912 31.87053883 H 26.06975097 20.84551552 30.98674674 C 27.51943923 23.26504513 32.89419266 C 27.53355451 22.59491465 34.11817011 H 27.93489430 23.09725918 34.99870386 C 27.01582869 21.30428114 34.23049806 H 27.02382813 20.78904414 35.18985189 C 26.47322923 20.68791849 33.10102386 H 26.05495015 19.68407874 33.17359034 H 29.83477871 24.67833883 34.66344077 H 28.59593232 28.55783669 29.75269513 H 32.20203100 22.12444855 30.41338373 H 33.39170849 24.51949403 32.25042548 C 31.52716060 24.54961228 33.32862388 C 32.90383335 24.76692153 33.18977565 C 33.63237716 25.29974470 34.25219834 H 34.70211604 25.46905453 34.12918547 C 33.01404121 25.59596581 35.46826334 H 33.59338056 26.00324154 36.29611238 C 31.64699171 25.35673069 35.61550624 H 31.14876319 25.57788791 36.55944461 C 30.90625941 24.84674007 34.55109421 NAME = C25H20BrNO3:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C25H20BrNO3/c1-16(28)25(2)20-15-19(26)13-14-21(20)27(24(25)30)23(29)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,22H,1-2H3/t25-/m1/s1 # SMILES : Brc1ccc2c(c1)[C@@](C)(C(=O)C)C(=O)N2C(=O)C(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: QOSLOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.11070901 27.21899341 35.32860500 C 10.46678453 29.17245041 29.64841881 H 8.68829595 30.26818880 30.19106966 O 9.37563134 33.23765525 30.93223852 C 9.19702547 31.00772322 32.74340605 H 8.56325571 31.63178494 32.09987767 C 8.28928033 30.16826535 33.62803154 C 7.02656280 30.67397160 33.96089537 H 6.71901431 31.64614424 33.57134808 C 6.16117294 29.95223457 34.78179634 H 5.18165591 30.36146903 35.02925968 C 6.54790488 28.70689255 35.27939651 H 5.87281421 28.13788884 35.91840847 C 7.80192495 28.19268606 34.94802157 C 8.66617145 28.91800494 34.12736851 H 9.63867568 28.50077687 33.86900977 C 10.10263033 30.20861230 31.81460358 C 9.66442692 29.90991888 30.51849220 C 11.72533659 28.72851135 30.06017068 H 12.35460062 28.15634388 29.37888236 O 12.70580192 34.77237321 29.13224863 C 12.27986404 33.99580358 29.96002951 C 12.55860739 32.51832079 29.92417991 H 11.64045147 31.97893518 29.64694396 H 13.33710276 32.30296213 29.18669562 H 10.02227475 35.73830803 30.03078000 N 10.71341176 33.00396849 32.85965649 O 10.26211283 31.82110582 34.76563514 C 14.13985237 35.19040719 33.79942821 C 13.68915732 34.29997424 34.77290087 H 14.23004154 34.20352976 35.71210106 C 12.53963367 33.53223305 34.55864558 H 12.17732628 32.85278991 35.32247793 C 11.86711726 33.68080878 33.34686637 C 10.36195035 33.52530299 31.58052377 C 11.42782338 34.54379891 31.16750606 C 12.32447003 34.58428436 32.37671921 C 13.46702758 35.34495525 32.58572734 H 13.82933453 36.03445977 31.82511539 H 12.85712315 32.14010634 30.91088920 C 10.78496028 35.88559296 30.80467368 H 10.31548701 36.33557738 31.68769087 H 11.54778923 36.56736471 30.41377031 C 10.05556973 31.96144462 33.57643004 C 11.36823220 29.76135479 32.21824378 H 11.73185595 29.98967157 33.22141917 C 12.17352066 29.02537190 31.34758722 H 13.15528703 28.68567318 31.67748213 Br 15.70711098 36.22244966 34.12961005 NAME = C29H33P:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C29H33P/c1-20(2)23-18-17-21(3)19-28(23)30(22-11-5-4-6-12-22)29-26-15-9-7-13-24(26)25-14-8-10-16-27(25)29/h4-16,20-21,23,28-29H,17-19H2,1-3H3/t21-,23+,28-,30+/m1/s1 # SMILES : C[C@@H]1CC[C@H]([C@@H](C1)P(C1c2ccccc2c2c1cccc2)c1ccccc1)C(C)C # Smarts: Unknown # Reference code: QOTQAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.97866627 29.68733463 30.30962716 C 32.93865999 30.18201572 29.28550146 C 31.54044898 29.61494002 29.53399018 C 31.04479601 29.92175556 30.95062733 C 32.07816609 29.42387881 31.97230268 C 35.41430122 30.19500876 30.00602208 C 35.95950846 29.60804037 28.69840043 C 29.66186324 29.32769630 31.22115169 C 35.67457985 27.06287953 32.25627769 H 34.01803723 28.58523130 30.22343635 H 33.26673181 29.92037839 28.26920011 H 31.55425695 28.51963339 29.39177305 H 30.83299467 30.01401592 28.79022696 H 32.12573909 28.32385688 31.91086518 H 36.05268677 29.80974268 30.81820253 H 35.85452798 28.51347964 28.67865074 H 35.44307845 30.00924710 27.81443897 H 29.30576491 29.57907645 32.23052758 H 29.68288798 28.23028590 31.13990235 H 28.91835868 29.69936448 30.50182448 P 34.78355537 29.55891419 33.04293578 C 33.93336677 29.99113198 34.69302952 C 35.43422870 28.48634790 36.25257154 C 34.93587985 29.70278204 35.78975134 C 34.67522693 27.71469472 32.99660280 C 33.68472684 26.92753301 33.60594862 C 33.69191052 25.53867817 33.47576552 C 34.68379437 24.90777799 32.72193929 H 31.72027014 29.65689507 32.98722205 H 32.98696912 29.44376541 34.81150728 H 35.08866307 27.54185558 35.83547148 H 32.89742228 27.39387674 34.19811913 H 32.91658516 24.94668859 33.96314569 H 34.68697985 23.82265613 32.61943406 C 35.56156133 31.72141602 30.03490852 H 33.42115092 31.10440674 31.83786773 H 32.88857157 31.28291611 29.32015850 H 30.97259835 31.02141598 31.05004745 H 35.24566388 32.14835922 30.99651256 H 34.97779954 32.20684399 29.23988809 C 33.75404779 31.48821163 34.79414733 C 32.85773268 32.33274397 34.14065768 C 32.90412390 33.70674999 34.39566617 C 33.83605394 34.23505969 35.29596282 C 34.71823726 33.39545802 35.97578545 C 35.39809153 30.91639957 36.34823537 C 34.66836184 32.02026126 35.73226413 H 32.11374570 31.93884787 33.44925781 H 32.20359933 34.37155580 33.89049298 H 33.86135401 35.30950439 35.47764970 H 35.42537129 33.80837959 36.69585036 C 35.67519249 25.67510045 32.10956263 H 37.02657837 29.84398325 28.58317832 H 36.45999450 25.19247580 31.52670364 H 36.46728211 27.65503721 31.79662036 C 36.86634784 29.69222262 37.80664427 C 36.39785027 28.48963461 37.26577430 H 37.62145697 29.67265904 38.59252499 H 36.78920061 27.54245330 37.63686602 H 36.61274469 32.00442346 29.88635102 C 36.36892583 30.91370934 37.35295390 H 36.72843799 31.84865471 37.78399040 NAME = C12H10N4O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H10N4O/c17-12(10-4-7-13-8-5-10)16-15-9-11-3-1-2-6-14-11/h1-9H,(H,16,17)/b15-9+ # SMILES : O=C(c1ccncc1)N/N=C/c1ccccn1 # Smarts: Unknown # Reference code: CIZQUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 96.15472515 81.75424267 88.77044595 C 93.12279941 80.11528778 91.37517155 C 94.15888206 80.73930970 90.48129111 C 94.08056983 82.04048386 89.96989735 H 93.23290322 82.69341625 90.18159552 C 95.09409716 82.49167749 89.12242470 H 95.04694416 83.49842176 88.70022084 C 96.21553388 80.50588340 89.25966512 H 97.08477104 79.91661146 88.95875318 C 95.25110385 79.95385290 90.09969931 H 95.32874570 78.92905673 90.45984734 O 92.90302453 78.91626808 91.39116899 N 91.48094604 80.64418677 93.02451172 N 92.45831995 81.03225698 92.18286781 H 92.77954993 82.00417351 92.19718387 N 89.46132913 82.28478948 95.45654476 C 90.97042632 81.54911976 93.78716239 H 91.30005943 82.60149938 93.77734336 C 89.90097823 81.23457558 94.73152377 C 89.37727523 79.93680876 94.86870004 H 89.77560590 79.13061411 94.25471062 C 88.36159299 79.72733134 95.79177567 H 87.93305948 78.73387140 95.92389216 C 87.89946461 80.80829514 96.54695310 C 88.48257079 82.05944847 96.33959920 H 88.14764621 82.92798172 96.91194411 NAME = C21H25NO3(2):GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C21H25NO3/c1-12-10-15-17(14-11-16(21(2,3)4)25-18(12)14)20(24)22(19(15)23)13-8-6-5-7-9-13/h5-9,14-17H,10-11H2,1-4H3/t14-,15-,16-,17+/m0/s1 # SMILES : O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1[C@@H]1C[C@H](OC1=C(C2)C)C(C)(C)C # Smarts: Unknown # Reference code: QUQVAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.51432772 37.19493099 22.84972248 O 23.76314799 38.58258281 19.43559205 N 25.02304036 38.13419117 21.33733920 C 24.40998774 39.07860740 22.21464944 C 29.32451458 38.58718131 21.22916863 H 28.61883965 39.03161210 21.95474882 C 26.07472117 37.28554221 21.71890715 C 24.64841596 37.96622831 19.99067768 C 26.55408531 36.53003867 20.48415040 H 26.53388736 35.46011325 20.73267510 C 28.00730116 36.91293684 20.06807096 H 28.31651311 36.13602270 19.35071939 C 23.84886024 38.65302428 23.42049416 H 23.87820549 37.59938052 23.69038317 C 27.13261246 38.56368128 18.41258390 C 28.00564926 38.25713182 19.38678720 C 23.26343786 39.58975388 24.27110023 C 25.54043685 36.89006998 19.37490697 H 24.89495688 36.03037726 19.13785904 C 29.08345199 37.06974507 21.16090889 H 28.76501667 36.67608424 22.13095910 H 29.99573707 36.54320742 20.85380201 C 24.38745384 40.42830666 21.85441325 H 24.83150195 40.74302884 20.91180589 C 26.16383747 37.45163594 18.07603918 H 26.64449626 36.62941442 17.51791077 H 25.35069446 37.82783993 17.44162200 C 23.79195464 41.35514826 22.70786581 H 23.76979622 42.40759484 22.42665056 C 23.23113880 40.93941401 23.91688813 C 27.03158877 39.89337840 17.73421087 H 26.01292755 40.30303142 17.82527627 H 27.24353672 39.81534097 16.65549389 H 27.73667750 40.61474513 18.16341046 H 30.33905287 38.82472725 23.72524412 H 29.97779304 40.98785092 22.35303171 H 30.45785482 41.04224295 20.64345596 H 22.82829781 39.26040529 25.21420546 H 22.76917418 41.66752496 24.58313710 C 30.74005428 39.08376162 21.58441877 C 31.77941188 38.61800316 20.55114980 H 32.76487481 39.03955283 20.79263663 H 31.50638198 38.94790596 19.54078513 H 31.88921218 37.52494229 20.53530914 C 31.09895269 38.54564779 22.98109485 H 32.06011176 38.96227994 23.31240518 H 31.19182931 37.45103183 22.98860631 C 30.71606981 40.62337675 21.62405983 H 31.69976902 41.01656217 21.91647234 NAME = C22H29NO4Si:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C22H29NO4Si/c1-5-26-18-13-17(28(2,3)4)15-11-12-16-19(20(15)27-18)22(25)23(21(16)24)14-9-7-6-8-10-14/h6-11,16-20H,5,12-13H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1 # SMILES : CCO[C@H]1O[C@@H]2[C@H]3[C@@H](CC=C2[C@H](C1)[Si](C)(C)C)C(=O)N(C3=O)c1ccccc1 # Smarts: Unknown # Reference code: RAKJOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 38.60230832 39.64836202 51.25714375 O 40.50388238 40.96805362 54.81737269 O 38.28092177 40.77682450 58.39067335 O 41.55574568 40.92319489 52.70789077 N 39.66714627 42.34418947 57.35504530 C 41.23477011 40.19111876 53.87127816 H 42.16113582 39.93316326 54.41707909 C 40.47423176 38.93225097 53.46932037 H 41.02631174 38.42830823 52.66513066 H 40.49617181 38.26663982 54.34567129 C 38.99465979 39.18809869 53.08938585 H 38.47086563 38.22128184 53.18529327 C 38.37907332 40.13984054 54.08060725 C 39.20606020 41.37689755 54.30084241 H 39.38579739 41.87525017 53.33736794 C 38.60054863 42.43614189 55.25294074 H 38.16461467 43.23759516 54.64562399 C 37.61509837 41.87868398 56.28770020 H 37.00305556 42.72027034 56.65564817 C 36.67896030 40.76343339 55.83266664 H 35.73154977 41.20037575 55.47432627 H 36.40966758 40.15876401 56.71321767 C 37.26383343 39.87787296 54.77760929 H 36.73714134 38.93861154 54.58506713 C 39.72039462 43.01447480 56.11473393 C 38.51561945 41.53776420 57.47644807 C 42.42332179 42.04302255 52.95861887 H 41.93743061 42.75111466 53.64873463 C 42.74409581 42.70224145 51.63326838 H 41.83453706 43.09076125 51.15656709 C 39.79857581 38.73861994 50.12168644 H 40.81748698 39.13248642 50.23719180 H 39.82052851 37.65997522 50.33101268 C 38.66482438 41.49100732 50.86747491 H 39.66836348 41.90013831 51.03486031 H 38.40514297 41.64408265 49.80983164 H 37.94368954 42.06183967 51.46853721 C 36.83760181 39.04895627 50.96451256 H 36.14882253 39.50471102 51.69004299 H 36.49083828 39.31864668 49.95736995 H 36.75991140 37.95739959 51.06598858 C 40.70305514 42.41059989 58.33068418 C 40.39167783 42.66831402 59.66783717 C 42.02824645 42.20526219 57.93579991 H 42.24955096 41.99829428 56.89075904 O 40.51966866 43.87421851 55.81107205 H 39.35564162 42.81982362 59.96445092 C 41.41499979 42.71912864 60.61310297 H 41.17224117 42.91613921 61.65695777 H 43.34313435 41.67600856 53.45201770 H 43.21941674 41.99301711 50.94311934 C 42.74165809 42.52321619 60.22623159 H 43.53895947 42.56795340 60.96773451 C 43.04414396 42.26829004 58.88709723 H 44.07802151 42.11210634 58.57993839 H 43.42922756 43.54590255 51.78928168 NAME = C26H48N4O7:GW5000.v0 # Number of atoms: 85 # Common name: Unknown # InChI=1S/C26H48N4O7/c1-13-23(8,28-19(33)25(10,15-3)30-21(35)37-22(5,6)7)17(31)27-24(9,14-2)18(32)29-26(11,16-4)20(34)36-12/h13-16H2,1-12H3,(H,27,31)(H,28,33)(H,29,32)(H,30,35)/t23-,24-,25-,26-/m0/s1 # SMILES : COC(=O)[C@@](NC(=O)[C@@](NC(=O)[C@@](NC(=O)[C@@](NC(=O)OC(C)(C)C)(CC)C)(CC)C)(CC)C)(CC)C # Smarts: Unknown # Reference code: RILKIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.39348661 31.27109892 32.21956467 C 31.59456871 30.05992783 31.63575207 O 31.53334565 29.87632086 30.43934344 C 32.03761725 28.99937109 32.66839944 C 33.52624717 29.27091100 32.96186973 C 31.82386789 27.59308567 32.05445182 C 32.16917410 26.43251833 32.98648785 N 31.29883182 29.16879345 33.91859988 C 29.94664183 29.27080907 33.95153326 O 29.24865913 29.25378590 32.93682815 C 29.32226239 29.56541205 35.34911501 C 27.87765123 29.05722768 35.39950010 C 29.39267284 31.10227321 35.57182806 C 28.60137494 31.95582933 34.58331587 N 30.12994225 28.96723169 36.42356823 C 30.40744131 27.64151317 36.50630900 O 29.93874707 26.79217606 35.74952905 C 31.35651458 27.18905201 37.66095824 C 32.27354270 26.07600186 37.13212070 N 32.15593273 28.29295930 38.20480329 C 33.01630019 29.07424028 37.51047840 O 33.25154552 28.94986728 36.30626554 O 31.07386077 31.18244573 38.37712119 H 30.83952400 33.19934143 31.93719150 H 31.72265209 32.48227246 30.53910423 H 30.02046952 32.02997870 30.84042679 H 33.66549014 30.28423776 33.35792450 H 32.41647802 27.54311033 31.13085541 H 30.77182717 27.52219828 31.74942416 H 32.00832147 25.47893094 32.46590007 H 31.53286428 26.42888608 33.88009460 H 31.83206565 29.13164497 34.78693548 H 27.85911391 27.96295921 35.38726843 H 27.39140924 29.41879706 36.31635205 H 27.32109401 29.41477520 34.52764034 H 30.45186422 31.40004235 35.54939328 H 29.03919443 31.29654287 36.59686189 H 28.77269297 33.02024374 34.79349940 H 28.90083818 31.75866318 33.54778259 H 27.52137841 31.77464116 34.65705081 H 30.54786886 29.60640508 37.09979398 H 32.94082465 26.45980390 36.35308269 H 32.87857100 25.67545737 37.95636145 H 31.66738293 25.27362164 36.70005979 H 29.93471324 25.77326819 38.39318664 H 28.75033100 27.97253578 38.70361770 H 33.17346330 31.76948142 37.02827862 C 30.47716963 26.63314281 38.80826571 C 29.48371506 27.61264876 39.43629067 N 32.96166478 30.54665474 39.52177764 C 31.74938662 31.18374922 39.39951075 O 31.41679902 31.75719259 40.57956646 C 30.09869590 32.42769073 40.75020625 C 28.96615507 31.41763133 40.55659511 C 30.16617981 32.89603554 42.20307512 H 31.15457067 26.23109687 39.57973034 H 28.93285344 27.12275679 40.24956018 H 29.97319903 28.49795070 39.86738573 H 32.02646821 28.53705000 39.18171552 H 29.92607589 33.29829065 38.75363828 H 29.10238970 30.55278476 41.21921891 H 28.00998004 31.89150740 40.81549907 H 28.90752390 31.06761282 39.52107758 H 30.29346714 32.04313292 42.88178003 H 31.00610213 33.58667291 42.35057215 H 29.23881765 33.41701691 42.47240149 C 29.99061863 33.62003323 39.79766721 H 29.08900578 34.19774473 40.04122680 H 30.85804739 34.28310963 39.91296236 C 33.76593497 30.14776285 38.35292416 C 34.09178195 31.34680903 37.45029966 H 33.90799712 28.56130987 33.70514973 H 34.11112146 29.16489762 32.04025684 H 33.21939998 26.44894408 33.31164173 H 34.60448820 32.12719123 38.02542965 H 34.73141607 31.03283442 36.61882448 H 35.55973231 29.02937102 38.00221796 H 36.43320282 31.14567241 39.04289559 C 35.05016176 29.45174447 38.87933166 C 36.02711614 30.33451202 39.65942388 H 34.74438671 28.59568614 39.50073449 H 36.87456014 29.73105171 40.00913675 H 35.57696275 30.79110588 40.55384800 H 33.46716433 30.74852959 40.37851931 NAME = C17H17N3O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H17N3O2/c1-10-12(11-5-2-3-6-13(11)18-10)9-14-17(22)20-8-4-7-15(20)16(21)19-14/h2-3,5-6,9,15,18H,4,7-8H2,1H3,(H,19,21)/b14-9-/t15-/m0/s1 # SMILES : O=C1N/C(=C\c2c(C)[nH]c3c2cccc3)/C(=O)N2[C@H]1CCC2 # Smarts: Unknown # Reference code: RIXXIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.93337992 37.72750124 28.20783568 C 32.63526719 39.07812860 28.36517107 C 33.55133953 39.95300422 28.97669406 H 32.21649275 37.03930734 27.75918127 H 31.67389668 39.45906669 28.02241225 H 33.28278278 41.00086105 29.10651554 N 34.71086763 36.01332199 28.68040930 C 34.17789808 37.28669806 28.65763810 C 34.79013229 39.50616055 29.42549927 C 35.14005082 38.15525672 29.24527568 H 35.46828770 40.19816275 29.92204232 C 36.75716031 34.77688120 29.38290348 H 36.17302961 33.97355045 29.85577215 H 37.09172184 34.40973720 28.40025328 H 37.65296506 34.94687445 29.98901669 O 38.21288880 41.87100105 28.12090753 H 37.20767145 39.63564514 28.44093546 O 40.07417352 38.06637311 31.42483241 N 37.93436450 39.84216958 29.12504762 N 40.12751252 40.22498277 30.70648452 C 38.51468467 41.07659313 29.00480968 C 38.25667762 38.85049425 30.06429520 C 39.54836460 38.99664012 30.80619584 C 41.48508361 40.49196953 31.19346970 C 41.73667742 41.95642918 30.78767445 C 40.73578660 42.22346205 29.65213717 C 39.51904343 41.40757946 30.09665186 C 37.53481495 37.71416258 30.22848146 C 36.28471302 37.33893175 29.60753511 C 35.96121059 36.02758282 29.25656006 H 38.02292230 36.99198105 30.88547203 H 42.18401257 39.78953379 30.71543870 H 41.55374748 40.32784860 32.27783626 H 42.77633189 42.12536513 30.48493446 H 41.52935350 42.62488597 31.63544657 H 41.10497268 41.83091606 28.69396809 H 40.49882126 43.28285916 29.51202110 H 38.95541231 41.98304795 30.86139525 NAME = C11H17NO4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H17NO4/c1-6(2)9-5-16-11(15)12(9)10(14)7(3)8(4)13/h6-7,9H,5H2,1-4H3/t7-,9-/m1/s1 # SMILES : CC(=O)[C@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)C # Smarts: Unknown # Reference code: AKUXUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.57741215 20.45572730 19.00667344 H 19.75021570 19.04370045 20.08295926 H 19.00231255 18.86405137 18.49386789 C 22.05959546 20.37119279 21.39558544 C 22.29500335 21.23531307 19.27654655 C 22.35723279 19.70487629 19.13650218 H 23.28079410 19.39175688 18.63228409 C 21.15980503 19.04961014 18.40762159 H 21.32227590 17.96565225 18.50185101 C 21.20599073 19.39934306 16.91585019 H 21.03521991 20.47178465 16.73566708 H 20.42406265 18.85447311 16.37133175 H 22.17275552 19.13140139 16.46652824 C 22.86867966 18.03286796 20.91536829 H 24.53159300 16.34163466 22.30783388 H 22.99826559 15.49701222 22.04156810 N 22.44242106 19.31933949 20.55288170 O 23.27501891 17.27802745 20.04675194 O 20.42747402 17.32241412 22.01039798 C 21.30739484 17.54628786 22.82236027 C 22.78714611 17.64230590 22.38507277 H 23.26265659 18.42272155 22.99599915 C 21.02999151 17.71075808 24.29582377 H 20.01270135 17.37962523 24.52543826 H 21.13123201 18.77894530 24.53735335 H 21.75608646 17.16665274 24.91425756 C 23.48211551 16.29185161 22.62040466 H 23.45287250 16.02436200 23.68384167 O 21.89341305 20.35589367 22.59333868 H 23.27211939 21.71230053 19.11785779 H 21.55591212 21.70197332 18.61651557 O 21.88777174 21.49053908 20.64116774 NAME = C18H30N6O2:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C18H30N6O2/c1-17(2)15(21-19-13-23-5-9-25-10-6-23)18(3,4)16(17)22-20-14-24-7-11-26-12-8-24/h13-14H,5-12H2,1-4H3/b19-13+,20-14+,21-15-,22-16+ # SMILES : CC1(C)[C]([N][N][CH]N2CCOCC2)C([C]1[N][N][CH]N1CCOCC1)(C)C # Smarts: Unknown # Reference code: ROHMAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.33159908 18.10415018 10.73808292 H 5.26610549 18.32161529 10.59263399 N 9.80531891 20.33694906 14.37084617 N 8.78583337 20.05304402 13.45497149 N 8.47898699 19.05912093 11.37084624 C 9.39682791 20.87260902 15.45620017 C 8.04844158 21.30176802 16.05737758 C 7.07526324 20.14987629 16.34798630 C 9.26528701 19.49067513 12.39063023 C 7.04150557 19.29799372 11.36665100 C 8.24445577 17.48141675 9.53030592 C 9.04324542 18.65454747 10.09344479 H 10.34304360 19.31296352 12.26955884 H 6.65164401 19.76750054 15.41052914 H 6.81266325 20.21706315 10.79639647 H 6.72172984 19.45432086 12.40388712 H 6.42753874 17.22259292 11.40059508 H 8.57250233 17.24451774 8.51016108 H 8.39212938 16.58942854 10.16978760 H 10.09340682 18.36751151 10.24000758 H 9.01322279 19.49434791 9.37334156 C 10.92147231 20.16989710 17.40872618 H 6.26055114 20.50580807 16.99391169 H 7.57812353 19.31997457 16.86107186 H 11.33757427 20.53138456 18.35763697 H 11.73295654 19.76618182 16.78727665 H 10.22372400 19.35182512 17.62970030 C 7.34847126 22.44997148 15.31559549 H 12.00939249 22.11406048 15.73040998 H 10.69182012 23.29989400 15.86324981 H 6.93236930 22.08848401 14.36668470 H 6.53698703 22.85368674 15.93704502 H 8.04621956 23.26804347 15.09462136 N 8.46462471 22.28291963 18.35347545 N 9.48411025 22.56682471 19.26935011 N 9.79095668 23.56074804 21.35347524 C 8.87311569 21.74725959 17.26812149 C 10.22150202 21.31810057 16.66694408 C 11.19468039 22.46999228 16.37633537 C 9.00465664 23.12919378 20.33369129 C 11.22843808 23.32187517 21.35767054 C 10.02548798 25.13845273 23.19401510 C 9.22669828 23.96532189 22.63087657 H 7.92690006 23.30690550 20.45476263 H 11.61829962 22.85236802 17.31379253 H 11.45728036 22.40280590 21.92792533 H 11.54821380 23.16554771 20.32043447 H 11.84240502 25.39727593 21.32372585 H 9.69744145 25.37535206 24.21415987 H 9.87781442 26.03044076 22.55453315 H 8.17653689 24.25235786 22.48431371 H 9.25672087 23.12552166 23.35098004 O 11.41386720 24.82636671 23.27927555 C 11.93834464 24.51571885 21.98623827 H 13.00383823 24.29825373 22.13168726 NAME = C25H22N2O4S:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C25H22N2O4S/c1-31-23(29)25(30)20(22(28)18-13-7-3-8-14-18)21(17-11-5-2-6-12-17)26-24(32)27(25)19-15-9-4-10-16-19/h2-16,20-21,30H,1H3,(H,26,32)/t20-,21+,25+/m1/s1 # SMILES : COC(=O)[C@@]1(O)[C@H]([C@@H](NC(=S)N1c1ccccc1)c1ccccc1)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: SABQET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 91.66042300 89.84690886 80.04110716 H 90.77707480 90.26943508 79.56216826 C 91.60677115 89.45399040 81.37924835 H 90.68723655 89.58064126 81.94989700 H 91.13651722 84.33659067 81.17882610 C 92.52730978 84.62785808 79.55255206 H 94.13327524 84.98477140 78.15424093 N 95.34192385 84.94099072 83.76594489 H 95.19857230 83.94337287 83.65177368 O 97.81734828 89.16541470 84.07389177 O 98.08091260 87.00181268 83.43850095 O 96.26510598 88.38768548 81.37495643 C 95.37178970 85.78845361 82.58838565 H 96.37825706 85.79946477 82.13759497 C 95.04100386 87.21984191 83.05159546 H 94.01691475 87.20631286 83.44385874 C 95.90598287 87.68445934 84.23568543 C 97.37644281 88.04929757 83.87699609 C 99.45007094 87.29009208 83.07588411 H 99.99076556 87.70591475 83.93423030 H 99.87743014 86.33065928 82.77433560 H 99.47009202 88.00575556 82.24546258 C 95.15976962 88.17475110 81.86276152 C 93.92442964 88.75012795 81.26887721 C 93.97418141 89.16690754 79.92813383 H 94.91076923 89.05070312 79.38447340 C 92.84721365 89.70137494 79.31551279 H 92.88850561 90.00687561 78.27020956 C 92.72931793 88.89771604 81.98938417 H 92.68003106 88.61366251 83.03914044 C 94.38096832 85.32175247 81.53935052 C 93.07214505 84.96226238 81.88556748 H 92.77439628 84.95119341 82.93514889 C 92.15183700 84.61584678 80.89769183 C 93.83106315 84.97884040 79.20136774 C 94.75330126 85.31985093 80.19094443 H 95.77078314 85.60269333 79.91725211 S 95.71540383 84.12858990 86.24104329 N 95.91643611 86.62883033 85.28211576 O 95.31280327 88.85703561 84.72807150 H 96.04852099 89.50280167 84.81529658 C 95.66641349 85.29636435 85.04119142 C 96.40745904 87.03027759 86.57731118 C 97.76019058 86.87076020 86.88935390 H 98.41986610 86.37867458 86.17611944 C 98.24168325 87.30523305 88.12268013 H 99.29481814 87.17156696 88.36893162 C 97.37626797 87.90144328 89.04162218 H 97.75379990 88.23909561 90.00662677 C 96.02643676 88.06179416 88.72419316 H 95.34717435 88.52397009 89.44015949 C 95.53998916 87.62992866 87.49119171 H 94.49044667 87.74476061 87.22902334 NAME = C12H10O4S2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H10O4S2/c1-15-11(13)7-5-9(18-6-7)10-8(3-4-17-10)12(14)16-2/h3-6H,1-2H3 # SMILES : COC(=O)c1csc(c1)c1sccc1C(=O)OC # Smarts: Unknown # Reference code: MUQBUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.92973171 35.24201312 29.59728908 C 28.44696860 34.10627533 30.14490368 C 26.79161823 35.78359610 30.29290692 H 25.96548787 35.06158386 30.30585339 H 27.05489290 36.03987144 31.32678358 H 26.50890521 36.68048575 29.73483860 S 32.51397069 30.53357563 30.76626264 S 31.45002944 33.30325577 27.61167970 O 32.80846694 31.36028219 26.17286675 C 32.30572171 31.04383663 29.11786828 C 31.36173074 32.12564008 28.90209238 C 33.09403127 30.24416735 28.27959536 C 30.31442087 32.44118010 29.75293897 C 29.61018037 33.61237177 29.38174648 C 30.13824929 34.18896335 28.23959138 C 33.18535302 30.39553711 26.81923592 H 30.03687760 31.84142125 30.61686424 H 29.78197885 35.07429676 27.72336616 C 33.80803259 29.23177225 28.99093212 C 33.59008034 29.26636844 30.33907728 H 34.45996635 28.51553233 28.49966957 H 34.00871974 28.62587469 31.10821442 C 33.92590160 29.39175386 24.81397765 H 34.42150320 28.46190553 24.52157010 H 34.53913887 30.25949315 24.54044066 H 32.94876105 29.47815452 24.32261678 O 33.77046623 29.30798820 26.24312475 NAME = C22H28O6:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C22H28O6/c1-10-17-12(27-19(10)25)8-14-21(5)13(6-7-22(14)18(17)28-22)20(3,4)16(9-15(21)24)26-11(2)23/h12-14,16,18H,6-9H2,1-5H3/t12-,13-,14+,16+,18-,21-,22+/m0/s1 # SMILES : CC(=O)O[C@@H]1CC(=O)[C@]2([C@H](C1(C)C)CC[C@]13[C@@H]2C[C@@H]2OC(=O)C(=C2[C@@H]3O1)C)C # Smarts: Unknown # Reference code: SADYEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 50.24381980 61.20589815 38.94218476 H 50.05234465 60.23019598 38.46092574 C 48.92159024 61.62634384 39.59234893 H 49.06264381 62.50269160 40.24272649 H 48.19534861 61.92645671 38.82559591 C 48.34861201 60.45708221 40.38774764 H 47.41213866 60.73061873 40.89348308 H 48.10079530 59.63964708 39.69020336 C 49.32331444 59.90007734 41.40436073 C 50.07393315 59.88714402 43.84816525 C 48.99969333 60.02423408 42.85106344 H 48.08441493 60.55138194 43.14051446 H 49.95274527 63.99167806 38.61603289 C 49.64535966 61.99736848 36.61638454 H 48.72996530 62.55013808 36.86174369 H 49.37603852 60.95354396 36.41715855 H 50.04258237 62.42634107 35.68578218 C 50.03910873 59.48413736 45.13182662 C 48.89365564 59.20848266 46.03921510 H 48.99832782 59.77591716 46.97467467 H 48.87691774 58.14652476 46.32317987 H 47.93273713 59.45877073 45.57543818 O 51.82434085 60.32508642 36.56886269 O 53.40618342 60.78956094 34.99949227 O 53.05821533 59.31109498 39.40719814 C 52.56991879 60.42174115 39.29897858 C 53.10805925 61.41700946 38.29018951 H 54.03352307 61.02494583 37.85436276 H 53.33252623 62.38328424 38.76161008 C 52.04781192 61.61764933 37.19864173 H 52.42786189 62.30340649 36.42832580 C 50.69292053 62.11748856 37.74643558 C 50.76861275 59.68366991 40.92602975 H 50.71765055 58.83310538 40.22705151 C 51.30829205 60.87606570 40.06146073 C 51.70712831 59.21620609 42.07712033 H 51.51323159 58.15342037 42.27400347 H 52.75233143 59.29112964 41.76213954 C 51.48877090 59.97727670 43.38285438 H 51.77631385 61.03434815 43.26274328 C 50.82727432 63.62165948 38.06641672 H 51.71826944 63.87479547 38.65155155 H 50.88997463 64.19211093 37.12947121 C 51.66660540 62.09952456 40.93660161 H 50.84642775 62.35142804 41.62007722 H 51.87576427 62.99464571 40.34677337 H 52.55879493 61.89932647 41.54314953 C 52.59872542 60.02580441 35.48509451 C 52.31366829 58.62600916 35.01277110 H 52.74129627 57.91356817 35.73180503 H 52.77099875 58.46837797 34.03274060 H 51.23432256 58.43857808 34.96866063 O 52.27819322 59.47411066 44.47550184 O 51.86193699 58.85127883 46.62398698 C 51.44327524 59.23090524 45.55541745 NAME = C28H28BrNO4S:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C28H28BrNO4S/c1-20-8-14-25(15-9-20)35(32,33)30-16-21(2)26(17-30)28(23-10-12-24(29)13-11-23)27(31)19-34-18-22-6-4-3-5-7-22/h3-15,21H,16-19H2,1-2H3/b28-26-/t21-/m0/s1 # SMILES : Brc1ccc(cc1)/C(=C/1\CN(C[C@@H]1C)S(=O)(=O)c1ccc(cc1)C)/C(=O)COCc1ccccc1 # Smarts: Unknown # Reference code: SANNUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 32.68420147 17.44470298 21.66831568 C 33.12068703 17.60173999 20.26866701 H 32.23697295 17.73159800 19.62497556 C 33.44866855 19.66628573 21.41852465 C 33.49684920 21.00663653 21.62468207 C 34.12030822 21.94326256 20.64238252 C 33.96022569 23.44559691 20.93555344 H 32.88499326 23.68623003 20.93961559 H 34.31868354 23.65469424 21.96352063 Br 31.01695283 23.30016176 26.82117132 S 32.83818685 16.00568081 22.47428594 O 32.18720474 16.20158904 23.75298437 C 32.78379615 18.71855266 22.38971971 H 33.37703123 18.61966598 23.31406906 H 31.79178426 19.07993774 22.70029267 C 32.89499839 21.57043149 22.87148684 C 33.64615038 21.64091661 24.05345933 H 34.67876336 21.28956218 24.05197754 C 33.09780750 22.15280095 25.22898298 H 33.69042027 22.20349213 26.14043286 C 31.77703868 22.59876087 25.22205188 C 31.00272575 22.53626320 24.06444159 H 29.97063195 22.88137559 24.07368941 C 31.56747648 22.02209263 22.89784059 H 30.96344025 21.96559376 21.99145852 H 34.53593997 16.87053951 24.65150030 O 34.56170880 24.27523054 19.97917999 H 37.33617946 26.71983477 19.77206596 O 34.72536598 21.56842140 19.64489592 H 33.65010370 16.70631545 19.92314031 C 34.00192054 18.86349329 20.26440568 H 33.90428995 19.41788418 19.32391605 C 35.49737452 18.56130673 20.49312383 H 35.67162777 18.07206375 21.45976542 H 36.07514469 19.49160566 20.46057163 H 35.87152873 17.89518416 19.70455358 H 36.41099140 23.37116147 20.32193604 H 34.90769024 14.64750819 20.98729986 H 37.37100007 14.54804584 21.29688278 C 34.58352073 15.80153607 22.77836848 C 35.37713153 15.13009283 21.84284466 C 36.75534247 15.07417657 22.02810785 C 37.36658783 15.67734559 23.13769311 C 36.54846686 16.32760657 24.07227651 H 37.00070778 16.78651053 24.95274441 C 35.16645746 16.38975138 23.90517960 C 38.85519008 15.59142783 23.33744881 H 39.13516792 14.62034485 23.77312033 H 39.21695129 16.37277885 24.01680746 H 39.39457875 15.68632536 22.38610720 C 35.98868926 24.37057181 20.12256658 H 36.23058304 25.02486133 20.98072095 C 36.57362720 24.92480656 18.85451149 C 37.24665580 26.14984414 18.84559711 C 37.80049648 26.64835289 17.66403061 H 38.32374651 27.60466512 17.66999053 C 37.67549791 25.92540908 16.47792229 H 38.10361437 26.31333977 15.55345811 C 36.99698302 24.70285726 16.47782346 H 36.89657584 24.13617609 15.55180630 C 36.45143498 24.20345817 17.65840203 H 35.91809542 23.25240875 17.66733361 NAME = C19H24ClNO2:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C19H24ClNO2/c1-12-13(2)19(5)16(21(22)23)11-17(12,3)18(19,4)10-14-6-8-15(20)9-7-14/h6-9,16H,10-11H2,1-5H3/t16-,17-,18+,19-/m0/s1 # SMILES : Clc1ccc(cc1)C[C@]1(C)[C@@]2(C)C[C@@H]([C@]1(C)C(=C2C)C)N(=O)=O # Smarts: Unknown # Reference code: SEMBAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.39720683 43.67627498 50.89803602 H 37.10093935 44.83952072 50.50550252 H 37.78743368 43.24077535 50.87522108 C 41.30223740 41.72936175 50.95382271 C 40.93004114 42.95004021 51.51298177 C 41.21199420 43.26567888 52.84993178 C 40.76008205 44.58711088 53.41700602 H 40.60995041 45.27178314 52.57454845 H 41.57162445 45.01321364 54.02636025 C 39.47383628 44.59398615 54.30786252 C 38.78464968 46.01134951 54.18507850 C 37.51441396 45.75311449 55.09520938 H 37.77036041 45.91244695 56.14782607 C 37.10175198 44.32411132 54.75431025 H 36.11131452 44.29670286 54.28618049 H 37.06521461 43.69604528 55.65464106 C 38.20874680 43.84207863 53.74858523 C 38.22040260 42.32485106 53.62529190 H 38.90509227 41.96314833 52.85212638 H 37.21431179 41.95347270 53.38314433 H 38.51531923 41.85753936 54.57481910 C 39.86889269 44.17251644 55.72836734 H 40.29411032 43.16036894 55.72060938 H 39.03364394 44.15551645 56.43702651 H 40.63737607 44.84393803 56.13531706 C 38.26589194 45.94278405 52.74560314 C 37.92707234 44.66163666 52.49004297 C 37.23649683 44.09447549 51.29821316 H 36.23678806 43.71641698 51.56796487 H 37.66246331 46.89858434 50.91291798 O 35.52356820 46.54821521 54.06571951 O 36.58873638 47.87342841 55.43530009 N 36.43969919 46.79925699 54.84577239 C 39.60057616 47.22918711 54.58265946 H 39.00981303 48.15129251 54.51677979 H 40.47809653 47.34862461 53.93362282 H 39.95427878 47.14870554 55.61944524 C 38.09286389 47.15190150 51.88884623 H 39.05322848 47.66098980 51.71035592 H 37.42825674 47.89432188 52.35654699 Cl 42.44125696 39.26355885 51.06376207 C 41.97654831 40.79904387 51.74467882 C 41.92039571 42.32243832 53.60669814 H 42.19538111 42.54890593 54.63713562 C 42.29758573 41.09208762 53.06940990 H 42.84500830 40.36690764 53.66892453 NAME = C37H37NO5:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C37H37NO5/c39-33-22-30(25-42-35(40)34-31-16-6-4-13-27(31)21-28-14-5-7-17-32(28)34)43-36-37(19-10-20-38(33)36)18-9-8-15-29(37)24-41-23-26-11-2-1-3-12-26/h1-9,11-14,16-17,21,29-30,36H,10,15,18-20,22-25H2/t29-,30+,36+,37+/m1/s1 # SMILES : O=C1C[C@@H](COC(=O)c2c3ccccc3cc3c2cccc3)O[C@@H]2N1CCC[C@@]12CC=CC[C@@H]1COCc1ccccc1 # Smarts: Unknown # Reference code: SIRKIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.59702333 29.72983649 23.14586190 C 20.41167833 28.73939026 23.15629834 H 19.44917451 29.27820634 23.13231888 H 20.43784483 28.16374082 22.22047872 C 20.44268310 27.80439408 24.33036552 H 19.80347378 26.91980940 24.28241093 C 22.82307508 29.03889950 22.53288476 H 23.68353129 29.71515884 22.47196761 H 23.12726281 28.16541997 23.14154013 C 23.51744745 27.86647687 20.61785237 H 23.72228106 26.94830024 21.20673241 H 24.45497305 28.45657355 20.62245205 C 23.16657535 27.49673242 19.20056557 C 24.09143676 26.77957681 18.43080864 H 25.04627142 26.48444778 18.87003852 C 23.81966897 26.46876249 17.10041496 H 24.55375588 25.91661817 16.51296900 C 22.61317505 26.86923497 16.51907487 H 22.39927975 26.62879385 15.47760888 C 21.68314414 27.57294362 17.28495931 H 20.73692101 27.88507752 16.84141726 C 21.95602617 27.88335033 18.61930551 H 21.24284734 28.44872802 19.21562195 C 20.48389247 31.05444313 24.96548951 O 22.47166394 28.60336203 21.21786235 O 24.16647772 30.75411627 24.39558309 C 22.11141761 29.19242899 25.58106183 H 23.16217033 28.88003479 25.46922658 H 22.04020077 29.56800368 26.61302872 C 21.20608867 28.00585683 25.41161982 H 21.19033981 27.27750497 26.22561520 H 19.67917648 30.31433489 25.04791509 H 20.69800567 31.21154784 27.12734377 H 21.34608427 30.56601988 22.47232164 H 20.20784698 31.72724410 24.13467253 C 22.93441508 31.39181424 24.59568321 H 22.74265298 32.10489276 23.76077474 C 22.53342815 31.30615647 18.42982726 H 22.09503698 30.91913971 17.50979166 C 21.79419780 32.07803913 19.28848780 H 20.75758363 32.32026668 19.05571866 C 22.37901020 32.56995039 20.48663031 H 21.78771797 33.19507442 21.15627578 C 23.67984314 32.27130217 20.80411430 H 24.11868029 32.67198839 21.71694244 C 20.56583291 31.86868030 26.25528801 H 19.62201209 32.41048642 26.41298359 C 21.71445614 32.86169815 26.18897999 H 21.50467070 33.62936544 25.41951800 H 21.88804876 33.37803214 27.13851764 C 24.10450199 32.51923943 26.53555309 N 22.96051706 32.17954192 25.84702579 O 24.08534907 33.21610875 27.54826651 C 26.47790221 30.96035726 23.88709244 H 26.68210105 30.01487987 24.40370346 H 25.74225053 31.13168243 26.53983753 C 25.27141389 31.65437000 24.49566566 H 25.05477413 32.56671893 23.90719964 H 27.35700104 31.61624962 23.92840702 C 26.37282792 31.54538969 21.56908531 C 25.79942472 31.08260242 20.26273422 C 26.55751402 30.26453126 19.40528828 C 27.89305633 29.86173775 19.70548245 H 28.36201066 30.21624700 20.62362857 C 28.59066172 29.04271161 18.85339168 H 29.61036043 28.74670877 19.09918218 C 27.99673269 28.57501264 17.64884241 H 28.56526612 27.92146326 16.98751249 C 26.71731512 28.94525615 17.32147137 H 26.24947211 28.58620523 16.40436274 C 25.95835790 29.79794863 18.17597751 C 24.64339762 30.16082594 17.87019499 H 24.18156158 29.76890884 16.96253985 C 23.88794248 30.97119035 18.72233937 C 24.47753725 31.45562101 19.94793651 O 26.19535847 30.58367419 22.51902494 O 26.88519014 32.62494557 21.77998487 C 25.42404509 32.01401661 25.96342087 H 26.16407211 32.80672546 26.13212304 NAME = C23H22N4O3S:GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C23H22N4O3S/c1-23(2,3)26-27-21(29)18(13-19(28)30-4)31-22(27)25-20-14-9-5-7-11-16(14)24-17-12-8-6-10-15(17)20/h5-13,26H,1-4H3/b18-13-,25-22- # SMILES : COC(=O)/C=C/1\S/C(=N\c2c3ccccc3nc3c2cccc3)/N(C1=O)NC(C)(C)C # Smarts: Unknown # Reference code: SIXFOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.16836543 27.72361005 31.12641083 H 32.19711721 28.93781081 32.45707107 H 32.37119162 27.18083197 32.81583918 O 34.02031567 28.18076244 31.99491437 N 36.39325728 20.01288799 28.58152423 C 37.66263153 22.03522557 27.99765264 C 38.12583550 22.88668709 26.95648105 H 38.74387739 23.74507779 27.21762500 C 36.86601226 20.87891344 27.66693495 C 37.81167427 22.61949609 25.64587617 H 38.17620736 23.27317234 24.85370810 C 36.55829204 20.64456789 26.29375340 H 35.95048291 19.77030865 26.06373202 C 37.01579189 21.49018554 25.31380212 H 36.77256706 21.29485895 24.26914330 S 36.58704781 24.79611898 30.58889310 N 38.74843288 23.35668213 29.70693608 N 39.12836018 25.49039306 30.60083902 N 40.49279000 25.52549727 30.27702297 H 40.67471132 26.52743075 30.14201836 C 37.47191243 21.36473488 30.33429851 O 34.20559354 26.02347385 31.28004272 C 38.30657596 24.42580832 30.23021980 C 38.47446672 26.66291808 30.97268728 C 37.73882573 21.49580717 31.72678180 H 38.34257043 22.33220558 32.07642768 C 37.94003142 22.28063877 29.36193301 C 37.00908054 26.41803329 31.06384380 C 36.69020838 20.23933743 29.87266852 C 36.19939304 19.31569589 30.84403021 H 35.60829861 18.47870626 30.47431974 C 41.44187844 25.04486505 31.34788479 C 36.46910683 19.48093358 32.17901466 H 36.08704061 18.76379361 32.90572324 C 37.25081608 20.57998200 32.62604521 H 37.46525198 20.69305674 33.68845757 C 41.11541797 25.62300339 32.73395023 H 41.83863461 25.25601565 33.47455148 H 40.11757896 25.30998253 33.07130767 C 41.44244588 23.51325073 31.39397967 H 40.50224374 23.11558839 31.79426665 H 42.25345379 23.16395176 32.04699803 H 41.58346365 23.09237846 30.39218015 C 42.80626898 25.55173390 30.86263921 H 43.03830211 25.15304508 29.86664306 H 43.59476541 25.23330655 31.55537565 H 42.83022698 26.65041080 30.81325787 O 39.05035927 27.72594367 31.15427277 C 36.14907362 27.37606406 31.47682454 H 36.53662454 28.35824475 31.74177617 C 34.71666288 27.10016727 31.56330424 H 41.14770982 26.71983659 32.73260227 NAME = C21H30O3(4):GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C21H30O3/c1-13(22)16-8-11-21(24)18-5-4-14-12-15(23)6-9-19(14,2)17(18)7-10-20(16,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m1/s1 # SMILES : O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C(=O)C)C)C # Smarts: Unknown # Reference code: SOFJEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.20043873 32.94545677 39.23597866 C 50.37834355 29.86541426 43.22802213 C 50.86049338 29.13806684 44.48180886 C 51.66184704 30.05080015 45.39108746 O 52.54681546 29.62852589 46.13082276 C 51.27104183 31.46497064 45.37601180 C 50.30701171 31.98361770 44.58090054 C 49.52258007 31.99597719 42.17454237 C 49.58902775 31.16653162 43.51196985 C 48.71777467 31.29468611 41.07311854 C 48.75247645 32.08550689 39.76833655 C 48.17555167 30.81835060 44.04497869 H 49.76551626 29.18497994 42.62085445 H 51.25750354 30.12482988 42.61567795 H 50.00876793 28.75863752 45.07197455 H 51.47676551 28.26443424 44.23387342 H 51.77326874 32.09655417 46.11241407 H 50.57109988 32.05735246 41.82785483 H 49.11539409 30.28789717 40.88571872 H 47.67629278 31.15353179 41.39868154 H 49.79153786 32.12623807 39.40527386 H 48.18256883 31.56060533 38.98676221 H 47.66095172 30.12369151 43.36942638 H 48.24139488 30.34017203 45.03043833 H 47.54276390 31.70754446 44.15865889 C 49.87989808 33.41391722 44.74424407 C 49.88944200 34.16732537 43.41217056 C 49.03283082 33.44613948 42.36680196 C 48.19356141 33.52435509 39.88802237 C 48.93237774 34.26719306 41.05315731 O 48.27393185 35.52141952 41.35284656 C 50.26565221 34.68473302 40.42172941 C 49.89981667 35.12235029 38.99498216 C 48.64528595 34.30914639 38.58575845 C 46.67242025 33.46165706 40.08157815 C 47.51816271 35.09885865 37.91871446 O 46.82466345 34.55407662 37.07165458 C 47.26711190 36.54013446 38.31065211 H 48.85587369 33.43569409 45.15882927 H 50.52272660 33.90997659 45.48370209 H 50.92827523 34.23473382 43.05218937 H 49.53216595 35.19581891 43.55100206 H 47.99792630 33.39858423 42.76020537 H 47.38738924 35.31271817 41.68869640 H 50.73749450 35.48989674 40.99677084 H 50.96286050 33.83605068 40.41303888 H 49.68224845 36.19663936 38.98969642 H 50.72405437 34.96484428 38.28844134 H 48.90153406 33.55143161 37.83341987 H 46.40194366 32.91347181 40.99447968 H 47.94617542 37.19103129 37.73788833 H 46.23994126 36.80912842 38.04403201 H 47.46377495 36.72058243 39.37457312 NAME = C25H34NO4P:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C25H34NO4P/c1-6-29-31(27,30-7-2)24(26-4)23-13-12-22-21-10-8-17-16-18(28-5)9-11-19(17)20(21)14-15-25(22,23)3/h9,11,16,20-22H,6-8,10,12-15H2,1-3,5H3/b24-23+/t20-,21-,22+,25+/m1/s1 # SMILES : CCOP(=O)(/C(=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC)/[N]#[C])OCC # Smarts: Unknown # Reference code: SUDGED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 51.23007894 68.02220724 73.42678628 H 50.62796006 67.43017906 72.73875422 O 49.67792435 79.11058620 74.24091559 N 48.58714766 76.35841049 74.86622040 C 51.61595766 71.68550638 74.51406116 C 50.16490356 72.14596042 74.28319255 C 49.96998622 73.67088286 74.37428760 C 47.51007794 76.20032933 74.40594334 C 48.39954019 79.60879331 73.74434268 C 48.26877026 79.22858117 72.28627604 H 50.28304787 69.86159305 72.93252632 H 49.82133463 71.83040936 73.28887965 H 50.48241284 74.15940334 73.52984065 H 48.90282341 73.89455006 74.26370054 H 47.58451087 79.19079818 74.34685887 H 48.41004350 80.69924187 73.88124374 H 48.23508694 78.13854623 72.16793972 H 49.10670762 79.62496049 71.69909547 H 47.33595990 79.64475127 71.88152051 P 49.98421343 78.49839198 75.67354887 O 48.68746576 78.95717225 76.50893300 C 50.53841036 74.23794010 75.68776048 C 50.69199481 75.75171124 75.83515159 C 49.67193757 73.78387272 76.89269867 C 49.79770721 76.69497252 75.44897825 C 48.65187474 78.78065798 77.95318304 C 47.94038825 77.49762921 78.34256647 H 49.50466566 71.63360604 75.00092508 H 48.65113016 74.17048177 76.77726031 H 50.06429080 74.15235564 77.84911879 H 49.60797639 72.69146134 76.95911763 H 48.11503925 79.66111399 78.32877669 H 49.68006838 78.81802301 78.34136954 H 47.82440527 77.45949634 79.43469018 H 48.50454831 76.60999323 78.03060923 H 46.94284892 77.44992309 77.88827111 O 52.32613963 66.03101648 74.01818081 C 52.20876058 67.38310418 74.19870279 C 52.98557104 68.14137811 75.07514029 C 53.31008690 65.34517736 74.78250798 H 54.32556284 65.71146845 74.56023771 H 53.23477707 64.29278402 74.49098248 H 53.75807500 67.67059608 75.68246212 H 53.12080219 65.43661797 75.86445120 C 52.79671367 69.52764820 75.19523962 C 51.81221367 70.17665203 74.43086060 H 54.22090731 72.09539955 75.12565931 H 52.22256347 72.13769757 73.70265451 H 52.49358136 74.12177360 74.84253202 O 51.29700890 78.86761417 76.23728445 C 53.66821409 70.27783237 76.18076171 C 53.62864734 71.79513153 76.00675760 C 52.18557200 72.26692045 75.82721069 C 52.02491219 73.78264379 75.78813072 C 52.61099108 74.66748135 76.88599513 C 51.99505443 76.04124477 76.55882271 H 54.70239156 69.90901749 76.10652155 H 53.33563574 70.02544797 77.20316232 H 54.09430613 72.27809655 76.87776229 H 51.59892218 71.86387136 76.67326175 H 53.70693874 74.70289265 76.87229507 H 52.31129211 74.31784365 77.88558174 H 51.84763370 76.68877317 77.43140459 H 52.65791236 76.61673913 75.89560429 NAME = C18H24BrIO6:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H24BrIO6/c1-21-10-25-15-8-14(19)17(16(20)18(15)26-11-22-2)24-9-12-4-6-13(23-3)7-5-12/h4-8,15-18H,9-11H2,1-3H3/t15-,16+,17-,18-/m1/s1 # SMILES : COCO[C@@H]1[C@H](OCOC)C=C([C@H]([C@@H]1I)OCc1ccc(cc1)OC)Br # Smarts: Unknown # Reference code: GILFEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 70.23785294 65.33395512 55.02577292 O 68.56688738 64.23698586 50.34677633 O 66.43182530 63.43013595 49.72069528 O 71.05476863 62.93128568 50.90849517 O 70.87618152 62.93646499 48.54128189 O 70.44085244 62.18920717 55.07739125 C 68.73513516 63.44355991 51.52467123 C 69.83629447 62.35987188 51.37427644 C 70.03821598 61.75271433 52.75802495 C 70.61847142 62.74082022 53.77929491 C 69.88265741 64.06161461 53.64446943 C 69.05100171 64.38295745 52.65156279 C 67.77001272 63.62761379 49.34109773 C 65.71446609 64.64732513 49.92715792 C 71.53642592 62.43099005 49.67033773 C 71.13294538 64.32493976 48.31264233 C 71.64088259 62.12089375 55.88142898 H 67.78120780 62.92331373 51.73434429 H 69.48670489 61.58575015 50.67325716 H 69.09138424 61.36317991 53.15136540 H 71.68818784 62.91401320 53.56919232 H 68.56753999 65.35850331 52.61441054 H 67.85036599 64.31575255 48.48288091 H 68.15163537 62.63423217 49.06507804 H 64.67539811 64.36847501 50.13080287 H 65.75194379 65.28420556 49.02642784 H 66.11399499 65.21695189 50.78021784 H 72.60431038 62.70820936 49.66272482 H 71.41800253 61.33828081 49.62056847 H 70.63491248 64.58374256 47.37182794 H 70.72862219 64.94377758 49.12555581 H 72.21653570 64.50837430 48.21051949 H 72.43077937 61.61332892 55.30122360 O 70.37644761 59.14642400 60.54513664 C 71.32430082 61.36098296 57.13208358 C 71.25408745 59.95854187 57.12156992 C 70.93598616 59.24968793 58.27036418 C 70.67767955 59.93354152 59.46913404 C 70.74175606 61.33200977 59.49823386 C 71.06120912 62.02742490 58.32930883 C 70.10061252 59.79201851 61.78362238 H 71.98521585 63.13936437 56.12458325 H 71.44609834 59.42043378 56.19222792 H 70.88238954 58.16162961 58.26836726 H 70.54570071 61.88590119 60.41363321 H 71.10209367 63.11753321 58.35422119 H 69.88468791 58.98951726 62.49582405 H 69.22488947 60.45629686 61.70798462 H 70.96725414 60.37124129 62.14063798 NAME = C25H32N2O2:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C25H32N2O2/c1-18(28)26-21-15-10-9-14-20(21)23(22(26)19-12-7-6-8-13-19)29-27-24(2,3)16-11-17-25(27,4)5/h6-10,12-15,22-23H,11,16-17H2,1-5H3/t22-,23+/m0/s1 # SMILES : CC(=O)N1c2ccccc2[C@H]([C@@H]1c1ccccc1)ON1C(C)(C)CCCC1(C)C # Smarts: Unknown # Reference code: SUQYAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.61301892 51.76636920 41.02924028 H 43.07457087 50.79923248 41.26954057 C 42.65506257 52.62806146 42.31477382 C 41.29241444 53.24706717 42.35477608 C 40.81953561 54.29672960 43.13117448 H 41.48821189 54.81921409 43.81265950 C 39.46819796 54.64546044 43.04468346 H 39.07571165 55.46261023 43.64894148 C 38.61845881 53.93932962 42.18830438 H 37.56481338 54.21364181 42.13225341 C 39.08245230 52.89241893 41.38608870 H 38.42438041 52.34831623 40.71692045 C 40.43848762 52.56526868 41.47324710 C 40.63452126 50.61371782 39.93710229 C 41.62588879 49.64270312 39.32552885 H 41.06774423 48.97031953 38.66918022 H 42.13095786 49.04710217 40.09941612 H 42.40204957 50.15952593 38.74534722 O 39.42895436 50.53711463 39.71880937 C 43.36421993 52.41208746 39.87933741 C 42.74134923 53.29867099 38.99437424 H 41.67680873 53.50816280 39.09717159 C 43.47540390 53.91026895 37.97715676 H 42.97837377 54.59829197 37.29333078 H 39.99361936 52.05677057 44.53412707 H 40.54567587 50.65179725 43.59111758 N 42.64693421 52.14701854 44.70888715 C 41.49996605 51.56678107 46.79027126 H 40.86257503 52.46392328 46.73659476 H 40.90823396 50.78600963 47.29062081 C 41.78150992 51.09779648 45.34750874 C 42.36853135 49.66723911 45.32821491 H 41.57342019 48.94491562 45.55701167 C 40.43842499 51.05822011 44.60302162 H 39.74432402 50.40623354 45.15064898 H 43.46123273 53.37113576 42.26237208 C 44.83754457 53.64272288 37.83240708 H 45.40763695 54.11796128 37.03443101 C 45.46432445 52.75666624 38.71075807 H 46.52563898 52.53432886 38.59959895 C 44.73012748 52.14533011 39.72659811 H 45.22042946 51.44877125 40.40953076 O 42.94971391 51.67169484 43.37656238 H 44.93330235 53.52136909 43.70212645 H 42.76186874 49.42865495 44.33300276 C 43.93194311 52.52220117 45.38732442 C 43.57090456 52.94139839 46.82869673 H 44.50678030 53.17770253 47.35697917 H 42.98984595 53.87646114 46.77633721 C 42.75801994 51.89727417 47.58436513 H 42.48746032 52.27920080 48.57975092 H 43.35723144 50.99071964 47.76193562 C 45.03262741 51.43789558 45.37573648 H 44.85680332 50.63719403 46.10107908 H 46.00191153 51.89440154 45.61909749 H 45.11133742 50.98767042 44.37890906 C 44.49795708 53.76575246 44.67903063 H 45.29966846 54.20112723 45.29114379 H 43.72108779 54.52825329 44.54153028 H 43.16917370 49.51538581 46.05944313 NAME = C18H30F3NO2:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C18H30F3NO2/c1-11(2)13-7-9-17(4)8-5-6-12(3)14(17)15(13)24-16(23)22-10-18(19,20)21/h11-15H,5-10H2,1-4H3,(H,22,23)/t12-,13-,14+,15-,17+/m0/s1 # SMILES : O=C(O[C@H]1[C@@H](CC[C@@]2([C@@H]1[C@@H](C)CCC2)C)C(C)C)NCC(F)(F)F # Smarts: Unknown # Reference code: SURSUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.18820183 26.29595520 25.02812612 H 33.77525898 25.96614930 26.66347126 H 33.92040519 24.73389955 25.40758406 C 34.92908967 27.39757276 22.92621291 H 35.16824383 27.33673542 21.85406911 H 33.83464582 27.29284311 22.99122583 H 34.84510923 29.57312485 22.94179442 C 33.63547382 29.08320424 25.28018051 H 33.38670369 28.99722651 26.34491391 H 33.03089403 28.33928243 24.75127058 H 33.30094056 30.07534366 24.94351878 F 37.05489119 22.14095630 28.23368427 F 35.45534526 21.51499770 29.59704843 F 35.00767725 22.82739623 27.89983411 O 34.71120712 26.06564932 29.07184886 N 36.69209256 24.90035043 29.03666016 H 37.58212478 24.83577402 28.55631403 C 35.85292381 25.92630129 28.66676974 C 36.19261258 23.76496681 29.76195342 H 35.24843393 24.05602028 30.23829433 H 36.89889629 23.44194374 30.53942449 C 35.91788625 22.55912961 28.86380365 C 35.61444290 26.25180119 23.67789424 H 35.27091774 25.27982447 23.29196852 H 36.69857830 26.29826384 23.47818203 C 35.39042078 26.31147738 25.20166084 H 36.10634043 25.60750621 25.65376397 O 36.51245776 26.74755881 27.81203022 C 35.36585923 28.75984368 23.47266663 H 36.44161343 28.89579389 23.26528778 C 35.14481267 28.92442187 24.99327510 C 35.81404306 27.71405743 25.71446330 H 36.88622547 27.79134827 25.44745443 C 35.76726414 27.87047720 27.24182898 H 34.74003223 27.79274599 27.62031937 C 35.87971904 30.19556038 25.46756587 H 36.92982522 30.13924689 25.13356392 H 35.44226257 31.07590602 24.97001665 C 35.84202629 30.37729270 26.98454340 H 36.40151067 31.28229408 27.26048341 H 34.80633004 30.55153031 27.31242572 C 36.43356190 29.16754186 27.72735980 H 37.49474926 29.08562826 27.42553949 C 36.42681464 29.31311778 29.27250097 H 36.81641781 28.36182850 29.66984017 C 35.03257656 29.52404146 29.87813818 H 35.09281075 29.52177243 30.97522593 H 34.33324074 28.72797150 29.59248590 H 34.59981734 30.48977074 29.58028549 C 37.39549415 30.41032089 29.73401646 H 37.05053527 31.41257127 29.44142349 H 38.39964847 30.26484352 29.31036927 H 37.49109252 30.40879216 30.82856517 NAME = C11H15NO:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H15NO/c12-6-11-5-8-1-7(4-10(11)13)2-9(11)3-8/h7-10,13H,1-5H2/t7-,8+,9-,10+,11-/m0/s1 # SMILES : N#C[C@]12C[C@H]3C[C@@H]2C[C@@H](C[C@H]1O)C3 # Smarts: Unknown # Reference code: CNADMT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.22828490 25.60017030 23.33288400 C 20.56104754 26.32345891 23.73788990 C 21.60892649 25.14805240 23.94807074 C 20.92947716 23.96237561 23.24192356 C 21.01418222 27.22479699 22.68679669 N 21.39102388 27.97585516 21.88045861 H 18.77779607 23.46145079 23.20017880 H 19.06562837 25.68824928 22.25129882 H 18.35929040 26.05259780 23.82920393 H 21.37729122 23.00038654 23.52761988 H 20.99366548 24.05220343 22.14716881 C 20.33121620 27.16752314 25.02986145 C 19.86814619 26.26655474 26.18726221 C 20.34564626 24.80188700 26.06775550 C 19.39194934 23.90523601 25.23918131 O 21.52053591 27.84352757 25.44589254 H 19.54812359 27.91153713 24.80002749 H 18.77350665 26.30568271 26.27536902 H 20.27167166 26.71609609 27.10446490 H 20.39109496 24.38346054 27.08390917 H 19.63532569 22.84983743 25.44157502 H 18.35643587 24.05585403 25.58323515 H 22.57963924 25.41137912 23.51306542 C 21.74886209 24.80745786 25.44213981 H 22.39249933 25.53189649 25.95695979 H 22.22695377 23.82046548 25.53141616 H 21.80465962 28.42580729 24.72076705 NAME = C10H11N3O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H11N3O3/c1-6-7(4-11)10(2,3)9(14)8(12-6)5-13(15)16/h5,12H,1-3H3/b8-5- # SMILES : N#CC1=C(C)N/C(=C\N(=O)=O)/C(=O)C1(C)C # Smarts: Unknown # Reference code: CNOXPA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 5.77031056 25.92714524 21.35124284 O 4.31632087 26.32066977 19.41086576 N 7.71638284 28.50466378 20.34229231 C 7.23249228 27.46598873 21.07220417 C 7.98468879 27.05615385 22.31302493 C 9.54193320 28.99560133 21.78343376 C 8.85221970 29.23421019 20.63235663 C 6.10973209 26.75379740 20.73904630 N 5.31660829 27.02063152 19.59856945 O 5.65915061 27.95840840 18.82124114 C 9.21674785 30.26142583 19.60899385 H 7.15049138 28.69054409 19.49746441 H 10.11645554 30.80859020 19.90390002 H 8.39742724 30.98338762 19.47812845 H 9.39859272 29.78845631 18.63314209 H 7.60638017 29.33770896 23.72428407 C 9.09769739 27.97699086 22.82612129 C 10.69156547 29.76655251 22.08608145 N 11.63954236 30.38218639 22.38096559 C 10.28165298 27.11230694 23.30067891 C 8.47481376 28.74068618 24.03248847 H 11.04495104 27.74356146 23.77114619 H 10.74483242 26.58381315 22.45775172 H 9.93311624 26.37065245 24.02721055 H 9.22423418 29.41969661 24.45855102 H 8.15883639 28.02521597 24.80147267 NAME = C15H7N3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C15H7N3/c16-8-12(9-17)15(10-18)14-7-6-11-4-2-1-3-5-13(11)14/h1-7H # SMILES : N#CC(=C(c1ccc2c1ccccc2)C#N)C#N # Smarts: Unknown # Reference code: CNVAZL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 33, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.58786121 24.04117681 29.79127263 N 28.69958454 16.76391917 26.03276275 C 29.65835440 20.23185406 27.36230504 C 29.93064826 19.95834906 25.98771973 C 29.91695045 21.13454928 25.25761885 C 29.44835292 21.65025851 27.48239393 C 29.61853618 22.21269436 26.12477565 C 29.03186720 17.28199334 27.02412575 H 30.15289462 18.97843384 25.57807457 H 30.11582195 21.22659436 24.19355414 N 29.61834406 16.22407308 30.23629883 N 30.19171704 20.00183455 30.83503474 C 29.07937951 22.35769828 28.62359796 C 29.64548783 19.24717867 28.41102195 C 29.42029259 17.87686586 28.25395477 C 29.53437495 16.97941202 29.35143023 C 29.93573462 19.66309969 29.74989545 H 28.94938426 21.77710761 29.53599815 C 29.51604889 23.54292779 25.71632881 C 29.21955619 24.67811876 26.47072522 H 29.69495671 23.71248227 24.65128140 H 29.20657197 25.62260653 25.92463565 C 28.92373172 24.75603742 27.83505186 C 28.85440690 23.73132442 28.77963280 NAME = C11H15BrO:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H15BrO/c1-11(2,3)10(13)8-6-4-5-7-9(8)12/h4-7,10,13H,1-3H3/t10-/m1/s1 # SMILES : Brc1ccccc1[C@H](C(C)(C)C)O # Smarts: Unknown # Reference code: TETSAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.93442188 48.71644768 39.04078385 C 18.58185689 49.55086858 42.36704491 H 17.91467326 49.02236417 41.67585299 H 18.55255109 50.62166385 42.11786906 H 18.18688736 49.43314161 43.38578119 H 23.98740442 46.20633106 39.99163140 Br 22.61337701 51.77889686 40.67807683 C 23.00443554 49.90593366 40.50900860 C 24.34140268 49.57691852 40.27976049 H 25.08969560 50.36556418 40.22970476 C 24.70177125 48.24276469 40.10558903 H 25.74556408 47.98622794 39.92619053 C 23.72031728 47.25165371 40.14435576 C 22.39309526 47.60093677 40.37313915 H 21.62042982 46.83375018 40.37483196 C 21.99650218 48.93332613 40.58379023 C 20.53026084 49.25195861 40.83002432 H 20.38356316 50.32666971 40.63060439 C 20.01990056 49.00426697 42.28703803 C 20.01596105 47.50957893 42.65010413 H 19.44716305 46.91965900 41.92068986 H 19.54749572 47.37283997 43.63477522 H 21.03317593 47.10090543 42.71366639 C 20.90413878 49.76580927 43.28737430 H 20.51833057 49.62086992 44.30599100 H 20.91490001 50.84482624 43.08445686 H 21.94235941 49.40758695 43.27060026 NAME = C16H18N2O2S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H18N2O2S/c1-4-7-17-16-18-15-11-9-13(20-3)12(19-2)8-10(11)5-6-14(15)21-16/h4,8-9H,1,5-7H2,2-3H3,(H,17,18) # SMILES : C=CCNc1sc2c(n1)c1cc(OC)c(cc1CC2)OC # Smarts: Unknown # Reference code: ALNPTZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.16010424 29.52410018 23.67051556 C 24.73766808 28.25505014 24.15020999 H 25.58743658 27.65291884 24.51160187 H 23.99351326 28.35207937 24.95771728 H 26.33537960 29.83075438 28.54059986 H 25.70997205 29.10368402 26.30669275 C 25.77579026 30.36051874 24.55708280 C 26.18739443 31.61292349 24.03465677 C 26.81317341 32.52915708 24.87328486 O 25.91880203 31.81782180 22.71117924 C 26.31964022 33.06281230 22.15316738 H 27.13420953 33.50084189 24.50573506 H 29.40282418 39.65988394 25.87577469 H 26.02216255 33.02524474 21.10035201 H 25.81492524 33.90984842 22.64553621 H 27.41034976 33.20537134 22.22015804 N 28.25298886 34.36303302 26.68849550 C 28.67253181 35.07084861 27.70268055 S 28.37749344 34.34413712 29.28713394 C 26.94104334 31.83448415 29.13065175 C 26.99590851 30.62972818 28.17558733 C 26.01498680 30.06745282 25.90118077 C 27.04614211 32.22695887 26.22554079 C 27.67507423 33.18627886 27.12741475 C 27.64417783 32.98803713 28.48694766 C 26.64910959 30.98418930 26.74617324 N 29.36139993 36.25237461 27.59296664 C 29.44076131 36.93037087 26.30106182 C 30.55376101 37.93297811 26.30713696 C 30.38900918 39.23787242 26.07977622 H 27.39382080 31.56394853 30.09461826 H 25.88964896 32.10517428 29.34177843 H 28.02320763 30.22232015 28.19411546 H 29.35599864 36.85633836 28.40724898 H 28.48388772 37.41188572 26.02902834 H 29.62577750 36.14875814 25.54968426 H 31.23138079 39.92890311 26.07644383 H 31.55100119 37.53496863 26.51635928 NAME = C21H15NS:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C21H15NS/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(19)22-18-14-8-3-9-15-18/h1-15H/b22-21- # SMILES : c1ccc(cc1)/N=C/1\SC(=C1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: TIKHAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.34407036 29.44979416 44.60638787 H 47.54631403 31.62128587 44.57433245 S 49.46076470 32.87700649 46.31174498 N 46.76954834 33.84841656 45.90274822 C 48.01367353 34.02813301 46.01965937 C 48.86738454 35.21505096 46.00090772 C 50.07335435 34.56446027 46.17379616 C 48.46108051 36.61423313 45.90843538 C 47.36952396 36.98474587 45.09941941 H 46.83907450 36.21798328 44.53746461 C 46.96743020 38.31599215 45.01618603 C 49.11409449 37.61730637 46.65113548 H 49.93090663 37.34472656 47.31880114 C 46.14466321 32.59794467 45.90102903 C 44.94160862 32.46097027 46.61439870 H 44.55581491 33.32362182 47.15611742 C 44.27684498 31.23894683 46.63568260 C 44.77991995 30.14769987 45.92089593 H 44.24904944 29.19623044 45.92755801 C 45.95663794 30.28966175 45.18339538 C 46.64149317 31.50361979 45.16958515 C 51.47389838 34.92595094 46.18533257 C 51.93688422 36.12458722 45.60216721 H 51.22871534 36.80353524 45.13092179 C 53.29245531 36.43164196 45.60774177 H 53.63577347 37.35688508 45.14528134 C 54.21444337 35.55846135 46.19432201 H 55.27568080 35.80623766 46.19814554 C 53.77134563 34.36290356 46.76329071 H 54.48485900 33.67320067 47.21345387 C 52.41665721 34.04437967 46.75038522 H 52.06986174 33.10827047 47.18963910 H 46.12317487 38.58335563 44.38053075 C 47.63820045 39.30392278 45.73963544 H 47.32166392 40.34459320 45.67258597 C 48.71051902 38.94629260 46.56140165 H 49.22706676 39.70660761 47.14761494 NAME = C23H36N2O:GW5000.v0 # Number of atoms: 62 # Common name: Unknown # InChI=1S/C23H36N2O/c1-8-22(6)13-11-20-18(15-22)9-10-19(16(2)3)23(20,7)14-12-21(26)25-24-17(4)5/h8-9,19-20H,1-2,10-15H2,3-7H3,(H,25,26)/t19-,20-,22-,23-/m0/s1 # SMILES : C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)NN=C(C)C)C(=C)C)C1 # Smarts: Unknown # Reference code: TIPLUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 65.72554227 77.88329451 60.88635212 H 65.80051551 76.79494444 60.78108847 H 64.78094914 78.12763379 61.38528709 C 65.66334351 78.50839239 59.51226345 C 65.70590502 79.95117300 63.99509553 C 66.00302530 78.45657604 64.07256939 H 65.08138172 77.93723291 63.75735617 C 64.50012749 80.36547188 63.19168343 H 63.61169561 79.79349976 63.50223530 H 64.62776745 80.18481562 62.11433968 H 64.28254009 81.43254033 63.32240049 H 65.38423314 78.22169682 66.12910262 C 66.91819138 75.78626224 64.54745847 C 68.25770789 75.70520117 62.40301825 H 68.21961205 75.99864898 61.34439126 H 69.21028206 76.08554826 62.79522528 C 68.25620123 74.18070319 62.50024726 H 69.12932653 73.76892812 61.97071301 H 67.36540778 73.77658241 61.98910183 C 68.25760953 73.66580961 63.96377269 C 67.01800380 74.28678905 64.66355397 H 66.11822077 73.84314368 64.19776041 C 68.07448099 72.16798595 63.92570097 H 67.14976272 71.84720916 63.43080162 C 68.89153952 71.22604847 64.40387346 H 69.82916571 71.46178637 64.90762065 H 68.64475104 70.16910320 64.30574305 C 69.53633451 74.08422652 64.69998515 H 69.59484710 75.17506354 64.79954587 H 70.43739561 73.74248735 64.17158849 C 68.68326363 75.07429507 58.09078646 H 68.53381717 74.76086362 59.12956884 H 69.75639695 75.25814713 57.92468298 H 68.39959439 74.24435634 57.42481547 H 66.99574314 73.98963197 65.72232197 H 69.55669316 73.66728700 65.71628230 N 66.41970883 77.89739134 58.52277033 H 66.39585400 78.35809516 57.60989999 N 67.16949099 76.78606327 58.75477922 C 66.93911833 78.43028815 61.66323574 H 67.84435826 78.18232792 61.09019881 H 66.89011682 79.52919837 61.68339701 C 67.08010931 76.36443950 63.15541381 H 66.16739292 76.05786800 62.60893099 C 67.13477791 77.92561965 63.11687978 C 66.42777925 80.87743821 64.64441418 H 66.16886611 81.93465261 64.57833840 H 67.28664609 80.62989386 65.26669547 C 68.50827939 78.45230429 63.57566240 H 69.29154026 78.19302631 62.85312293 H 68.80630256 78.04568220 64.55081877 H 68.49097423 79.54670679 63.64968219 C 67.87725209 76.30141984 57.78988073 C 67.93738471 76.88944791 56.40335229 H 68.29896961 77.93016877 56.42054729 H 66.94556636 76.89544550 55.92313110 H 68.61217441 76.31521860 55.75994527 C 66.27425756 78.00216888 65.51811742 H 67.08006322 78.60313236 65.97226990 C 66.59135249 76.54292501 65.60522877 H 66.48835025 76.06463411 66.58387143 NAME = C28H26N2O7S(2):GW5000.v0 # Number of atoms: 64 # Common name: Unknown # InChI=1S/C28H26N2O7S/c1-35-25(32)20-21(26(33)36-2)23(27(34)37-3)30(28(38)29-24(31)17-10-5-4-6-11-17)22(20)19-14-13-16-9-7-8-12-18(16)15-19/h4-15,20-23H,1-3H3,(H,29,31,38)/t20-,21+,22-,23-/m0/s1 # SMILES : COC(=O)[C@@H]1[C@H](c2ccc3c(c2)cccc3)N([C@@H]([C@@H]1C(=O)OC)C(=O)OC)C(=S)NC(=O)c1ccccc1 # Smarts: Unknown # Reference code: TIQVIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 33.96658874 38.27084475 51.25141393 N 35.37948389 43.32659355 50.28215349 H 34.43071024 43.07407964 50.55448197 N 35.83596333 41.15099780 50.85860957 C 36.36364582 38.85565161 49.91624777 C 31.27729921 42.61537288 51.89965712 C 30.77675320 42.10124416 50.65795565 C 34.83424381 41.21361676 51.95242902 C 32.91052306 40.98852601 50.26980411 H 33.56287807 40.37952522 49.64706924 C 36.28199120 42.27124574 50.18260960 C 33.41128713 41.49486547 51.49971888 C 32.60054588 42.29180044 52.28696052 C 34.03502460 38.80263548 52.34088120 H 32.66538948 36.59730974 52.86541350 H 31.56488348 37.85401567 52.22192557 C 35.29815385 38.30045444 47.90061256 H 34.71830838 38.82419296 47.13578500 H 34.71133527 37.49026389 48.35048190 H 36.22038530 37.89045276 47.47246584 C 31.62743292 41.28393796 49.86890965 H 31.25283855 40.89796533 48.91971395 C 36.49359077 39.52911461 52.41262652 C 28.68440741 43.28287667 51.02705060 H 27.67914301 43.54918716 50.70095323 C 29.46554780 42.45483402 50.24903471 H 29.08560273 42.06387868 49.30409004 O 33.17775952 38.56342513 53.35589776 O 36.17255436 37.24864811 53.18422061 H 35.12613630 42.03208800 52.63261261 C 35.03376895 39.88145166 52.74173465 H 34.90089754 40.07347916 53.81174777 H 32.98965943 42.71065844 53.21780998 C 32.18068886 37.55729004 53.07974550 H 31.57503553 37.49198819 53.98726456 C 29.18078095 43.79264607 52.24985683 C 30.44918280 43.46459144 52.67678734 H 30.83674354 43.86294238 53.61528691 C 35.57481781 44.70623088 50.11976830 C 34.28251668 45.47299099 50.19195265 C 34.34607946 46.80564402 50.62106394 H 35.32253925 47.22709692 50.85719774 C 33.18246138 47.56031986 50.74331534 H 33.23983963 48.59273176 51.08804899 C 33.03775669 44.91984159 49.85677568 H 32.96401771 43.90300559 49.47012819 C 31.94298659 46.99530780 50.42909908 H 31.03203719 47.58530947 50.53050086 C 31.87321576 45.67658715 49.97831481 H 30.91198441 45.23106228 49.72332589 H 28.55496120 44.44971841 52.85330682 S 37.69617862 42.32404250 49.32213904 O 36.83890272 37.74221051 49.99542220 O 38.25636815 37.99639956 52.66870825 C 36.67004039 39.95744179 50.93736430 H 37.70916016 40.25849382 50.72432902 C 38.76850251 36.66140732 52.85980570 H 38.37700381 36.00267413 52.07502050 C 36.91779247 38.11713244 52.78131946 H 37.13943267 40.20532695 52.99395567 H 39.85468959 36.75285050 52.77937073 H 38.48192929 36.27281921 53.84432351 O 36.65812923 45.24459264 49.99371898 NAME = C29H44S4Si4:GW5000.v0 # Number of atoms: 81 # Common name: Unknown # InChI=1S/C29H44S4Si4/c1-34(2,3)25-17-13-21(30-25)29(22-14-18-26(31-22)35(4,5)6,23-15-19-27(32-23)36(7,8)9)24-16-20-28(33-24)37(10,11)12/h13-20H,1-12H3 # SMILES : C[Si](c1ccc(s1)C(c1ccc(s1)[Si](C)(C)C)(c1ccc(s1)[Si](C)(C)C)c1ccc(s1)[Si](C)(C)C)(C)C # Smarts: Unknown # Reference code: TORBUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 136, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.76274686 44.66035587 39.44675680 C 42.99155807 45.99256546 39.35396633 H 42.53009895 45.60420253 38.44683455 Si 43.53193263 40.90818256 44.13866427 S 44.20326554 43.47340019 42.44260044 C 45.45882736 44.59364672 42.83565435 C 44.53579440 42.45745204 43.80049728 C 43.65447224 39.75054558 42.65853049 H 44.69706787 39.45982274 42.47241010 H 43.27407611 40.23521537 41.74869523 H 43.06707775 38.83654888 42.82525531 C 41.72996279 41.37899660 44.41811776 H 41.31940711 41.89710497 43.54043977 H 41.62890206 42.05046262 45.28132544 H 41.11484337 40.48695717 44.60297068 C 44.23808998 40.08309903 45.67588405 H 45.29171563 39.80690754 45.53430376 H 43.67753231 39.16548184 45.90269737 H 44.17104472 40.74216931 46.55204374 Si 40.90815752 48.04809497 39.74132606 S 43.47354287 47.37685993 41.43715657 C 44.59365953 46.12116592 41.04417724 C 42.45745620 47.04423127 40.07937847 C 39.75061061 47.92550737 41.22152509 H 39.45988112 46.88291644 41.40764574 H 40.23533611 48.30588721 42.13133679 H 38.83661558 48.51291910 41.05485133 C 41.37884949 49.85010304 39.46191809 H 41.89694830 50.26069449 40.33958443 H 42.05024988 49.95127585 38.59867284 H 40.48672269 50.46512109 39.27713645 C 40.08292490 47.34206209 38.20412837 H 39.80671737 46.28842881 38.34561269 H 39.16529121 47.90267488 37.97750451 H 40.74188012 47.40920504 37.32789123 C 45.47578677 47.38382344 43.98844606 H 44.66063080 46.81698984 44.43325927 C 45.99271203 48.58827321 44.52602123 H 45.60445697 49.04960455 45.43326298 Si 50.67186476 43.53188867 39.74131686 S 48.10649901 44.20313418 41.43717088 C 46.98636241 45.45880502 41.04417498 C 49.12256243 44.53574200 40.07937200 C 51.82937751 43.65447685 41.22154349 H 52.12008290 44.69707242 41.40767912 H 51.34461283 43.27409506 42.13133346 H 52.74338632 43.06707363 41.05491696 C 50.20115339 41.72988550 39.46190446 H 49.68301816 41.31933050 40.33956801 H 49.52976262 41.62872477 38.59864994 H 51.09325714 41.11482749 39.27715138 C 51.49706562 44.23797838 38.20412642 H 51.77322444 45.29162035 38.34564603 H 52.41471860 43.67742231 37.97744794 H 50.83808399 44.17084619 37.32790714 C 46.10421876 44.19616108 43.98846463 H 46.91937133 44.76299142 44.43328832 C 45.58727454 42.99172448 44.52604831 H 45.97550847 42.53040056 45.43330303 C 47.38397585 46.10431784 39.89147616 H 46.81724036 46.91957671 39.44672302 C 48.58843892 45.58738338 39.35394017 H 49.04988141 45.97572901 38.44679271 Si 48.04805318 50.67181992 44.13865807 S 47.37676101 48.10657762 42.44260363 C 45.79001330 45.78998720 41.93990716 C 46.12119774 46.98633064 42.83565003 C 47.04420171 49.12254303 43.80048300 C 47.92553644 51.82948460 42.65854573 H 46.88295634 52.12025002 42.47241698 H 48.30593364 51.34482591 41.74870578 H 48.51296125 52.74345573 42.82530565 C 49.85002855 50.20102714 44.41810464 H 50.26060202 49.68294599 43.54041940 H 49.95110676 49.52955369 45.28130410 H 50.46511919 51.09308419 44.60297144 C 47.34192312 51.49689422 45.67589619 H 46.28829723 51.77310506 45.53435430 H 47.90250542 52.41450057 45.90269640 H 47.40899001 50.83781952 46.55205134 NAME = C23H32N2O3:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C23H32N2O3/c1-14(2)17(26)13-18(27)25-20-19(16-11-12-23(20,5)22(16,3)4)24(21(25)28)15-9-7-6-8-10-15/h6-10,14,16-17,19-20,26H,11-13H2,1-5H3/t16-,17-,19-,20-,23+/m1/s1 # SMILES : O[C@@H](C(C)C)CC(=O)N1C(=O)N([C@H]2[C@@H]1[C@]1(C)CC[C@H]2C1(C)C)c1ccccc1 # Smarts: Unknown # Reference code: TOTNAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.49882997 24.96816943 25.73276608 C 19.88817318 23.64158602 25.18792502 C 18.62878058 24.12236378 24.42695376 C 19.19302259 24.75173701 23.13762692 C 18.15720731 25.33447714 25.28353752 C 17.77124585 24.90719123 26.71270079 C 17.29257620 24.38031591 21.52996041 C 16.05919529 24.85860036 21.05858547 C 15.15549577 23.97911973 20.46707598 C 15.45122612 22.62077935 20.34012505 C 16.67321484 22.14515233 20.81497607 C 17.58933917 23.01342283 21.40518661 H 17.87919847 23.34150858 24.25113229 H 19.90584875 24.07019080 22.64809912 H 14.20293789 24.36614598 20.10527392 H 14.73654082 21.94054467 19.87847836 H 16.92320363 21.08806629 20.72573272 H 18.53884451 22.62168576 21.76533189 H 20.51710563 24.98800375 26.82950231 H 19.63057879 22.94553033 25.99422649 H 20.57816708 23.10572562 24.52143864 H 16.13193550 25.44828259 24.46626098 H 17.60717522 25.79001082 27.34550642 H 18.50840978 24.27235938 27.21424291 H 16.82356622 24.35067353 26.68522614 O 17.70728721 27.24507585 21.09167456 O 21.08814928 28.44245382 23.26916302 N 19.34187701 27.09343087 22.78127403 C 19.88296167 26.04637921 23.64898653 C 19.54818562 26.06688407 25.18566772 C 18.33824799 26.59273508 21.90431493 C 19.67099596 27.41270322 25.87656410 C 16.94309082 26.12889852 24.75940819 C 20.04464375 28.29069872 22.63079157 C 19.49865584 29.35338814 21.70542912 C 20.13489471 30.72629660 21.96864609 C 19.50206279 31.84181179 21.11576799 C 20.02637413 33.21230820 21.56150610 C 19.70608018 31.63620605 19.60905048 H 15.82172346 25.91411374 21.14579458 H 19.94849202 30.98289816 23.03147926 H 18.41884179 31.80607609 21.32721509 H 20.97154934 26.04163617 23.52017876 H 18.99295713 28.15866526 25.43968799 H 19.42133464 27.32038938 26.94277473 H 20.68939882 27.81080450 25.79710033 H 17.14390446 26.78675334 23.91197760 H 16.55542253 26.77196449 25.56123197 H 19.69508373 29.03441813 20.66946872 H 18.40565110 29.39918028 21.79217042 H 19.52598911 34.02106056 21.01148940 H 19.85352128 33.37682434 22.63474154 H 20.77528095 31.58620023 19.36533192 H 19.23134086 30.71501119 19.24495979 H 19.26785954 32.47202916 19.04676765 H 21.53184853 25.13111450 25.39785037 O 21.54250365 30.70814871 21.72796632 H 21.88093769 30.00744580 22.31774733 H 21.10617300 33.29285233 21.38074976 NAME = C28H31P3Si:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C28H31P3Si/c1-32(2,3)28-30(24-16-8-4-9-17-24,25-18-10-5-11-19-25)29-31(28,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23,30-31H,1-3H3 # SMILES : C[Si]([C]1P([P]P1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: TUJFAF01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 35.63045394 23.99980165 37.14926404 C 35.13366727 23.93839769 35.32787141 C 34.08721262 23.74704200 38.20963095 C 34.89824610 27.65096796 39.14977458 C 34.17725294 28.84936442 39.25781089 C 33.56982946 29.19305723 40.46420762 C 33.67190275 28.34230101 41.56813389 C 34.38823211 27.14854361 41.46350992 C 35.00320566 26.80587094 40.25962411 C 34.53574225 27.50772731 36.30739851 C 33.19673916 27.13629359 36.50109704 C 32.28914624 27.20673310 35.44468688 C 32.70613500 27.65944168 34.19118423 C 34.03313443 28.05047658 33.99915546 C 34.94328031 27.97503133 35.05233202 H 36.33064955 21.61922729 37.25613451 H 36.01863940 24.06969387 34.68967824 H 34.66884957 22.97452737 35.07338175 H 34.42083694 24.73618203 35.07957256 H 33.37614634 24.57621156 38.09929850 H 33.56821509 22.82292788 37.91661799 H 34.34498673 23.66904359 39.27467124 H 34.08766164 29.51364333 38.39726561 H 33.01275869 30.12671322 40.54349960 H 33.19203530 28.61118016 42.50918397 H 34.46787867 26.48175293 42.32231181 H 35.57248690 25.88155171 40.16211578 H 32.86227641 26.78932936 37.47859260 H 31.25258335 26.90816982 35.60185441 H 31.99492620 27.71530079 33.36710013 H 34.35926890 28.41871265 33.02630557 H 35.98166839 28.28360622 34.91940766 H 40.12422693 23.86985463 32.53856514 H 38.58151585 25.82533716 32.47220276 P 38.07300691 26.14260819 37.36937850 P 37.66459817 28.26801059 37.38425212 C 36.43530108 25.60404605 37.58759553 C 36.82765014 22.57582592 37.47346336 C 39.22452232 25.65689621 38.70128809 C 40.56975663 26.05371465 38.66411315 C 41.42116794 25.74001615 39.72136207 C 40.93870573 25.02646561 40.82234700 C 39.60072329 24.63218467 40.86382846 C 38.74513379 24.94949901 39.80807890 C 38.84493235 25.46034281 35.85292263 C 39.71615565 24.36263763 35.88548127 C 40.17233181 23.79328202 34.69485248 C 39.76567053 24.31486397 33.46673473 C 38.89990326 25.41213135 33.42937074 C 38.44360662 25.98127832 34.61516373 H 37.16761057 22.55072582 38.51717743 H 37.71341017 22.64217915 36.82834926 H 40.95234725 26.61095052 37.80766841 H 42.46447746 26.05411601 39.68816591 H 41.60692279 24.78092391 41.64772889 H 39.22077806 24.07622056 41.72120504 H 37.69471611 24.65917968 39.83151657 H 40.03627874 23.94744096 36.84051426 H 40.84747351 22.93809689 34.73002603 H 37.77080357 26.83889449 34.59648721 NAME = C19H18O2(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H18O2/c1-14(20)21-19(12-15-8-4-2-5-9-15)18-13-17(18)16-10-6-3-7-11-16/h2-12,17-18H,13H2,1H3/b19-12-/t17-,18-/m0/s1 # SMILES : CC(=O)O/C(=C\c1ccccc1)/[C@H]1C[C@H]1c1ccccc1 # Smarts: Unknown # Reference code: ALUQED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.60674190 17.39315705 15.79490536 C 10.08268480 17.86507800 16.79784996 C 13.89700047 18.40386106 17.45358824 C 10.25600771 14.58444531 18.26022704 C 9.71261916 13.28892322 18.14763001 C 11.76461138 16.16863587 16.95770401 C 9.73168112 15.42970518 19.26007313 C 11.34627426 14.95145621 17.35933153 C 8.67231583 12.86411320 18.96932056 C 13.96136025 17.47442394 16.28627619 C 8.15314085 13.72055668 19.94202932 C 8.69569059 14.99969496 20.08551376 C 12.90611098 16.37699723 16.05081585 C 13.02126858 17.56939931 15.12268087 H 10.15932428 16.41858755 19.40825526 H 7.34029888 13.39135806 20.58896264 H 8.26653868 11.85912582 18.85175797 H 10.11324088 12.61289196 17.39065677 H 11.88022193 14.11154171 16.90986452 H 13.30893763 15.43848234 15.67175149 H 13.39749319 17.38661927 14.11798063 H 12.22540194 18.30983516 15.17023051 H 8.31267626 15.66912175 20.85643098 C 13.54434039 19.75073329 17.30487718 C 9.60911411 19.08736652 17.53482204 C 13.49277595 20.60272443 18.40946229 H 13.30602634 20.13520288 16.31253158 H 13.21678942 21.64891229 18.27354799 H 8.92501375 19.65708634 16.90063292 H 9.07517644 18.77135823 18.44227528 H 10.46016614 19.70321188 17.84930288 C 14.21302298 17.93282301 18.73629338 H 14.97275089 17.13276391 16.05346763 H 14.48080937 16.88327020 18.86587254 H 14.40107395 18.39317395 20.83210884 C 13.79714210 20.11941923 19.68276453 C 14.16145103 18.78010960 19.84145194 H 13.75424450 20.78265014 20.54659185 NAME = C18H18F12O9S4:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C18H18F12O9S4/c1-14(2,3)10-4-8(6-11(40(32,33)15(19,20)21)41(34,35)16(22,23)24)13(31)9(5-10)7-12(42(36,37)17(25,26)27)43(38,39)18(28,29)30/h4-5,11-12,31H,6-7H2,1-3H3 # SMILES : Oc1c(cc(cc1CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)(C)C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F # Smarts: Unknown # Reference code: UBUBUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 136, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 13.53299203 27.86249202 29.88331551 O 12.30018917 30.29280328 33.14371561 O 11.13934404 29.59799070 31.01039932 O 13.53057916 28.96014166 28.94149556 O 12.59858038 26.76373945 29.80680331 C 13.27119279 27.46164823 32.66239171 H 13.72369873 26.52870999 32.29835749 H 12.19091236 27.27387133 32.70858066 C 13.56259419 28.54298174 31.59848898 C 13.80816512 27.78837168 34.03528216 C 12.94529425 27.97091726 35.10916403 H 11.87592962 27.88107800 34.91739969 C 13.39731665 28.30114094 36.39531176 C 12.39081383 28.52892262 37.52989680 C 11.53557335 27.25712809 37.72231372 H 12.16612693 26.39598744 37.98215695 H 10.80794513 27.40524634 38.53261182 H 10.97313705 26.99930576 36.81560451 C 11.47855308 29.71841884 37.15306230 H 10.93081213 29.53669370 36.21951854 H 10.74043943 29.90104840 37.94685767 H 12.06828101 30.63476376 37.01514349 C 13.08214613 28.85143910 38.86452304 H 12.32376213 29.00356315 39.64399569 H 13.73677901 28.03444344 39.19918950 F 12.90467141 32.51674201 31.62563398 F 12.70888439 31.62134100 29.65131240 F 14.51874869 31.26899560 30.83794734 F 16.22056102 28.01818448 30.02679149 F 15.42533635 26.71539210 28.45785865 F 15.43215160 26.03839788 30.53520079 H 14.56024440 28.98112841 31.72861628 C 13.18285845 31.44142503 30.87708508 C 15.28545577 27.10049997 29.73144910 S 17.92060776 30.69896669 34.41386681 S 19.20536299 29.72715978 37.03789602 O 15.99269655 27.72168416 33.14075664 H 16.81455212 28.24893320 33.21549816 O 17.92418728 29.74317171 33.31731519 O 18.98437878 31.66325541 34.56287814 O 20.31358061 29.28142871 36.22697019 O 18.80022782 29.03602373 38.24513037 C 15.19495147 27.92475842 34.23578106 F 16.53419978 32.58252786 33.20534629 F 15.26273609 30.97982100 33.97049793 F 16.11452412 32.44396160 35.35242213 F 20.51401746 32.10335049 36.90499201 C 14.77579047 28.42276102 36.56266443 H 15.18148342 28.65213099 37.54873238 F 18.42128872 32.26618648 37.54397564 C 15.68619992 28.23616012 35.51171464 F 19.93662713 31.46417087 38.90250709 H 13.67938807 29.77244587 38.80805745 C 17.16532873 28.34260026 35.80716881 H 17.36944888 27.81963448 36.75215568 H 17.78215497 27.85191861 35.04428417 C 17.65152647 29.79316846 36.00198098 H 16.93724398 30.39185959 36.58352097 C 16.32497944 31.74648742 34.22402417 C 19.55355959 31.54140550 37.62534117 NAME = C19H31NO6S:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 # SMILES : C[C@H]1[C@@H](O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)C)C)N1CCS(=O)(=O)CC1 # Smarts: Unknown # Reference code: UCIMID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.43322599 22.72996224 31.33832730 S 12.58215960 22.27848321 30.54078179 N 13.09944757 23.59755985 33.39671477 O 12.45830624 22.69109751 29.14965904 O 12.45541155 20.86692898 30.89541932 H 14.89095610 23.80445490 35.47804376 C 11.75913070 23.13697399 33.04649760 H 11.02958504 23.74142946 33.60501334 H 11.65397715 22.09617542 33.38846802 C 11.40268581 23.20468583 31.54345372 C 14.14209863 22.80760639 32.74393378 H 14.00806263 21.76137519 33.05691402 H 15.12680611 23.12327723 33.10830015 C 14.14732414 22.87292680 31.20363128 H 14.90275043 22.20060439 30.77380285 H 14.30076558 23.89464507 30.83805280 C 14.18359699 26.63077630 28.55673184 H 13.91701693 25.57197483 28.65787116 H 15.07804764 26.72898742 27.93044968 H 13.34738745 27.15338675 28.07712604 O 15.71653853 26.93755748 31.86204158 O 15.29955506 26.35027295 30.57097513 O 13.13830440 27.24518471 30.61291609 O 13.11118629 25.58264315 32.14234447 C 14.58390682 27.50620246 32.58261080 C 13.26063239 26.98380691 31.98589031 H 12.41588699 27.50616880 32.47315921 C 14.41857053 27.24697382 29.92437419 C 14.98129997 28.68404297 29.89505641 H 14.67856934 29.15023619 28.94685018 H 16.07750629 28.61378478 29.88310485 C 14.48501056 29.57078785 31.04134348 H 14.96067870 30.55537396 30.93592683 H 13.40526757 29.73460961 30.90532095 C 13.89141669 29.83060424 33.51047321 H 12.82468266 29.68337166 33.25777189 C 14.11751003 29.28114110 34.92270536 H 15.15612838 29.49596663 35.23042236 H 13.47024797 29.81776591 35.63290342 C 13.86245784 27.77999676 35.01492516 H 12.79510650 27.57723259 34.82961279 H 14.06207672 27.43010070 36.03693506 C 14.59813397 25.46041488 34.08981773 H 15.39468480 25.07489754 33.43744014 C 13.26236307 25.02006366 33.47808544 H 12.42516495 25.39189405 34.10220007 C 14.73332028 29.05106061 32.47159934 H 15.79641670 29.22536887 32.71852507 C 14.74999093 26.99861108 34.03287879 H 15.79814461 27.21907673 34.30417607 C 14.17269588 31.33740145 33.47251862 H 13.87557336 31.79815875 32.52272308 H 15.24391535 31.53987766 33.62445844 H 13.62195862 31.85118695 34.27256984 C 14.79658414 24.89647990 35.49844670 H 13.95093439 25.13164715 36.15947783 H 15.70703920 25.30749455 35.95723438 NAME = C15H10N2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H10N2/c1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17/h1-10H # SMILES : c1ccc2c(c1)c1ccccc1c1n2ccn1 # Smarts: Unknown # Reference code: UCIXUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.77305481 25.54734635 30.19419249 H 11.83754677 25.48285798 29.63909858 N 15.75557087 23.83348093 33.63762577 N 13.82572375 22.71932637 33.34706587 H 18.08573429 24.11710356 34.91261255 C 14.56070203 23.74554242 32.93265038 C 14.56012006 22.13089968 34.34095027 H 14.19761053 21.25432000 34.86858300 C 15.75225355 22.79017152 34.54572378 H 16.56403707 22.60779633 35.23598666 H 15.57835475 27.45696769 30.36598804 C 13.69304179 26.56810895 29.90728854 H 13.47288815 27.29813062 29.12873051 C 16.71410293 24.82499276 33.39968224 C 17.90265575 24.86354033 34.14256105 C 18.84637167 25.85027182 33.89915980 H 19.76674241 25.87256423 34.48144586 C 18.61047831 26.81052928 32.90813049 H 19.34727175 27.58835057 32.71161269 C 17.43496448 26.77159273 32.17404824 H 17.27184777 27.52745062 31.40855133 C 16.45068282 25.78616170 32.38988525 C 15.20452756 25.72933078 31.62505732 C 14.88490962 26.65461808 30.61084911 C 13.05732042 24.62286576 31.18468875 C 14.26418522 24.70321444 31.90384357 NAME = C18H29NO2:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C18H29NO2/c1-10-6-7-12-13(8-10)21-16-14-11(9-17(14,2)3)15(20)19(16)18(12,4)5/h10-14,16H,6-9H2,1-5H3/t10-,11+,12-,13-,14-,16+/m1/s1 # SMILES : C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C2(C)C)C(=O)[C@@H]2[C@H]1C(C2)(C)C # Smarts: Unknown # Reference code: UKUJEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 12.24502125 20.40957506 23.39810080 C 14.01456096 20.34133383 25.56805633 C 13.18038733 19.32339734 23.65254700 H 14.15554064 19.55355770 23.18155436 C 12.52974184 18.08092891 23.05976601 H 12.63782898 17.24666185 23.76166939 C 11.10176202 18.48873376 22.65934153 H 10.24764305 18.08086241 23.21351506 C 11.07638949 20.00856178 22.76996639 C 12.82970449 17.68161557 21.55976535 C 11.32156150 17.94660622 21.22489590 H 10.75993788 17.02644129 21.02062278 H 11.11744142 18.66263000 20.41787697 C 13.25233947 16.22218292 21.41354350 H 13.25906777 15.91891309 20.35605061 H 12.56662606 15.55103471 21.94995421 H 14.26332213 16.06043471 21.81677577 C 13.78871172 18.59453442 20.79559569 H 14.82576578 18.48197694 21.14491313 H 13.51426346 19.65531142 20.87745397 H 13.77210205 18.33566220 19.72684575 C 14.30081383 20.10581319 27.04442246 H 14.93811273 19.21476431 27.14602617 H 13.34793670 19.87329784 27.54929355 H 14.97759753 20.49880042 25.03484500 C 13.11860033 21.57329627 25.35636732 H 12.19784398 21.37986259 25.93509600 C 12.63583325 21.76241093 23.87491058 C 13.82068219 22.79540742 25.96903893 H 14.76828220 22.98489709 25.43821265 H 13.20902781 23.69902514 25.84081291 O 10.17362985 20.72199430 22.35253400 C 11.44387083 22.72914904 23.87585453 H 11.06691404 22.91381441 22.86659186 H 11.76558029 23.68479016 24.30892027 H 10.61238729 22.34071210 24.47546329 C 13.72926226 22.31632779 22.93915877 H 14.64976898 21.71854497 22.95683389 H 13.99361653 23.34521211 23.21308695 H 13.35126390 22.32827104 21.90901184 C 14.95857037 21.32250515 27.71049075 C 14.11574851 22.58124391 27.45754549 H 14.63050210 23.46340716 27.86829649 H 13.16400710 22.49306619 28.01011864 H 15.82943608 20.19994335 29.37098176 H 15.94118845 21.47929752 27.22802977 C 15.19940756 21.08439891 29.20214833 H 15.69813577 21.94544319 29.66884630 H 14.24931020 20.92190560 29.73297520 NAME = C23H29NO4S2:GW5000.v0 # Number of atoms: 59 # Common name: Unknown # InChI=1S/C23H29NO4S2/c1-17(2)21-11-7-8-12-22(25)23(21)29(26,19-9-5-4-6-10-19)24-30(27,28)20-15-13-18(3)14-16-20/h4-6,9-10,13-17,21,23H,7-8,11-12H2,1-3H3/t21-,23-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)[N][S@]([C@H]1C(=O)CCCC[C@@H]1C(C)C)(c1ccccc1)[O] # Smarts: Unknown # Reference code: ULECUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.84643279 45.24471818 38.17951703 C 32.60933529 44.74754426 41.92948511 H 33.17671022 43.97863345 42.47891291 C 31.87037987 43.98542422 40.80938727 H 31.33537916 44.68830531 40.15164546 H 31.09204042 43.38293314 41.29874596 C 32.74298092 43.04368847 39.95687960 H 33.50522487 42.56910981 40.59587127 H 32.10716547 42.22757369 39.58259108 C 33.41694940 43.70021684 38.74722461 H 33.93868635 42.93155150 38.15886508 C 34.44100153 44.80039784 39.09685348 H 35.26846509 44.36014201 39.66802518 H 31.72961764 43.76796110 44.37735608 H 30.29903061 43.73611426 43.32246073 S 35.28778028 45.48714886 42.14196425 O 35.62381594 44.06233142 42.10341424 C 34.88902413 44.93533110 44.80748724 H 34.91000952 43.89250206 44.49684749 H 34.52270125 44.52050073 46.88871126 C 33.77214262 45.90856939 39.87589671 O 33.23157769 46.85541714 39.33579203 C 33.64129561 45.79114461 41.41248848 H 33.38287049 46.80157177 41.75233842 C 31.65579045 45.42584444 42.95583568 H 32.29932447 46.04611174 43.60135048 C 30.98372598 44.39772892 43.87211351 H 30.39212471 44.90215753 44.64814832 C 30.62675366 46.35760988 42.30245629 H 31.09219691 47.06923248 41.60574321 H 30.09843316 46.94070212 43.06848399 H 29.86905797 45.79371063 41.74074358 C 34.68137031 45.29482471 46.13881157 C 34.68692805 46.64095392 46.50966263 H 34.52707841 46.91631493 47.55184061 C 34.91116959 47.63688422 45.55526635 H 34.93498969 48.68480072 45.85184363 C 35.11801093 47.29327382 44.22096533 H 35.31431384 48.05293742 43.46528559 C 35.09646796 45.94339421 43.86513082 N 36.10301032 46.56789782 41.36789303 C 38.82590236 43.30212263 39.41561633 H 39.05878064 42.26092869 39.64391341 C 38.81980784 43.73081134 38.08121984 C 39.15849821 42.78284161 36.96245143 H 38.96827290 41.74018726 37.24586858 H 40.22302119 42.86049005 36.69340596 H 38.57925605 43.00454113 36.05671763 C 38.53587160 44.17956020 40.45894659 H 38.52818135 43.84101959 41.49319248 C 38.51659783 45.07518542 37.81553471 H 38.50786592 45.43021815 36.78371680 S 37.76751036 46.62470158 41.47690428 O 38.23231969 46.08209719 42.74315585 O 38.12745494 47.96980334 41.08434251 C 38.23728752 45.50923428 40.16475283 C 38.22694947 45.96601975 38.84491199 H 37.99285630 47.00883109 38.63635163 NAME = C12H12N2O4S2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H12N2O4S2/c1-5-9(17-7(3)15)13-11(19-5)12-14-10(6(2)20-12)18-8(4)16/h1-4H3 # SMILES : C[C]1S/C(=C\2/S[C](C(=N2)OC(=O)C)C)/N=C1OC(=O)C # Smarts: Unknown # Reference code: AMBTAZ10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.53609526 28.60231321 20.84237800 O 19.71084332 27.39112037 21.49108433 S 24.01951751 27.89770205 20.30692255 C 22.25584679 28.09545587 22.09409433 C 19.91596914 28.04111938 22.48562862 C 18.89694399 28.49429261 23.49261298 H 19.06375808 27.96523904 24.44058774 H 17.89291209 28.27409600 23.12204060 N 23.12877465 27.21504653 22.63474546 O 21.17495258 28.48093029 22.87107709 C 21.73691886 29.55573680 20.02050113 H 22.37397759 30.17481041 19.37720509 H 21.01824059 29.02159226 19.38190594 H 21.16262581 30.22540416 20.67385460 H 19.00487460 29.56643040 23.69655682 H 30.35832416 23.56356960 20.17143696 C 27.10735197 25.03454413 21.77389945 C 29.44722962 25.08888064 21.38236515 C 30.46625477 24.63570740 20.37538080 H 30.29944068 25.16476096 19.42740604 H 31.47028667 24.85590400 20.74595318 N 26.23442411 25.91495347 21.23324832 O 28.18824618 24.64906972 20.99691669 C 27.62627990 23.57426320 23.84749264 H 26.98922117 22.95518958 24.49078868 H 28.34495817 24.10840774 24.48608783 H 28.20057295 22.90459584 23.19413918 C 25.23585969 26.12478099 22.06607211 C 26.82710350 24.52768679 23.02561578 O 29.65235545 25.73887961 22.37690946 S 25.34368124 25.23229795 23.56107123 NAME = C39H56O5:GW5000.v0 # Number of atoms: 100 # Common name: Unknown # InChI=1S/C39H56O5/c1-25(40)44-31-15-16-36(6)29(35(31,4)5)14-17-37(7)30(36)22-28(41)32-27-23-34(2,3)18-20-39(27,21-19-38(32,37)8)33(42)43-24-26-12-10-9-11-13-26/h9-13,27,29-32H,14-24H2,1-8H3/t27-,29-,30+,31-,32-,36-,37+,38+,39-/m0/s1 # SMILES : CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)OCc1ccccc1)C)C # Smarts: Unknown # Reference code: URACOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 83.50869560 71.43139322 85.84951019 C 83.58549613 73.10394497 88.08873991 H 83.38118925 74.15228638 87.84984326 H 83.26797176 72.94218995 89.12469336 H 82.92266065 72.49186057 87.46375536 C 84.03926638 74.15702197 85.10171944 H 83.74249414 74.86756593 85.87942621 H 83.24757993 73.40140593 85.05048579 H 84.01164734 74.71202314 84.15900321 H 84.11268407 78.52886299 84.24416945 C 83.06769899 75.73638956 80.64061943 H 82.22408731 75.12822672 80.29366446 H 83.28552292 76.52128196 79.90625089 C 82.79291512 76.31816519 82.00223275 C 81.68087748 75.90465681 82.74388431 H 81.01741904 75.14547104 82.32953297 C 81.43392403 76.44012800 84.00897985 H 80.56404180 76.11007316 84.57662795 C 82.30681662 77.38368010 84.55153015 H 82.11828488 77.79738101 85.54220958 C 83.42675408 77.79342699 83.82369729 C 83.66389279 77.26807739 82.55441075 H 84.53758243 77.59057402 81.98587749 O 86.46009949 72.94795143 91.99437582 O 88.20916450 71.50383466 92.22082834 O 84.73869027 69.70001871 83.96445663 C 85.33806242 71.42637431 88.71392571 H 84.57441090 70.66329392 88.50744746 H 86.30168449 70.99526898 88.39261467 C 85.39449471 71.67885553 90.22097448 H 84.41384805 71.98616010 90.61397312 H 85.65951820 70.74771316 90.74156688 C 86.43627065 72.73575989 90.55103579 H 87.42818449 72.35446243 90.26367810 C 86.21434681 74.09833979 89.85636809 C 86.09254870 73.79534381 88.32298385 H 87.07489732 73.34862087 88.06975443 C 85.06138008 72.70367414 87.88232623 C 85.40496367 72.37982758 86.38006344 H 86.44352721 72.02021200 86.44941840 C 85.44724408 73.58061564 85.38406936 C 86.29584807 74.72667346 85.98355085 H 87.36636440 74.47725436 85.93318031 C 85.96805095 75.04396717 87.44366970 C 84.58965029 71.21194081 85.79853325 H 84.73271860 70.28596760 86.36709674 C 84.84467783 70.85869711 84.33783113 C 85.12183610 72.01802053 83.39538941 H 84.14705114 72.53563851 83.37020421 C 86.11820893 73.03918622 84.03521295 C 86.36736998 74.20636994 83.04463191 C 86.59663989 73.77898071 81.59115539 H 87.54603532 73.23270999 81.49740560 C 85.46468144 72.88498527 81.04705756 C 85.35458849 71.60698846 81.92208310 H 84.43079918 71.08892278 81.62741134 C 86.51968161 70.63695719 81.65841564 H 86.37105559 69.74468667 82.27921024 H 87.47647685 71.07703670 81.97173802 C 86.67000355 70.21784189 80.17996640 C 86.82030244 71.49836290 79.33366925 H 87.79115645 71.96314675 79.57144298 H 86.86320410 71.24004830 78.26326584 C 85.69439494 72.51014366 79.55270192 H 84.75453184 72.10190849 79.14984908 H 85.89836960 73.43064620 78.98610713 C 87.48196874 74.94447578 90.10092200 H 87.69894787 74.99938355 91.17566067 H 88.35774389 74.50776638 89.59964166 C 85.01633272 74.86081398 90.45312577 H 84.09877592 74.26482229 90.49163024 H 85.24479478 75.17629375 91.47862775 C 87.48139623 72.35775492 84.31555660 H 88.10478874 72.34883675 83.41450596 H 87.38505348 71.31312127 84.63736325 H 88.05515416 72.89110794 85.08402130 C 84.12279864 73.63026789 81.05151632 C 87.94300779 69.37056196 80.03759037 H 87.87854763 68.45544267 80.64367866 H 88.83050821 69.93004650 80.36842614 H 88.10589553 69.06937184 78.99214090 C 85.46819392 69.37704927 79.71154010 H 85.60511114 69.05262501 78.66959087 H 84.51700260 69.92154071 79.76517484 H 85.36173105 68.47817942 80.33450439 C 87.40472989 72.27483770 92.70386156 C 87.32735677 72.64407665 94.16418394 H 87.82374345 71.87560331 94.76305900 H 86.28885457 72.77644579 94.48694115 H 87.84867404 73.59943448 94.31886846 O 84.27525164 74.92214974 80.64687016 H 86.16313581 75.63261546 85.37360767 H 84.96106165 75.47942883 87.52917117 H 86.65746023 75.82641552 87.78743937 H 85.52219802 74.90771977 83.06126937 H 87.24026483 74.78322781 83.38462522 H 86.69853772 74.67393469 80.96363632 H 87.36321412 75.97518830 89.74436187 H 84.80071113 75.76410941 89.86766950 NAME = C18H15PS:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H15PS/c20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,20H # SMILES : Sc1ccccc1P(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: GIQDER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H -1.32387007 8.12308631 13.07173079 H -0.72081004 10.43234138 12.36383418 C 4.63499123 10.10620494 15.95961339 H 5.06896784 9.49913562 15.16572893 C 3.28514829 10.45130423 15.91603655 H 2.66880187 10.11318647 15.08345786 C 0.22132728 10.61943501 15.63802427 C -0.13680241 9.31945509 16.03121796 H 0.01311224 9.01218160 17.06769368 C -0.67737257 8.42246296 15.11177227 H -0.94353529 7.41441763 15.43042899 C -0.55409353 10.11506653 13.39364687 C 0.00294585 11.00999231 14.30958669 C 2.69947056 11.23202124 16.92184833 C 3.50290254 11.66114824 18.00250363 C 4.86278624 11.32177087 18.03749600 C 5.42286679 10.54854440 17.02370111 H 0.27055558 12.01611098 13.98811864 C 0.95945001 13.35321026 16.10612216 C -0.21212119 14.12334180 16.17853327 H -1.07807527 13.73336752 16.71628476 C -0.27718247 15.37693690 15.57231074 H -1.19607186 15.96061801 15.63124599 C 0.83806770 15.88921131 14.90514100 H 0.79295719 16.87427447 14.44062785 C 2.01292651 15.13833547 14.84362893 H 2.88838405 15.53522148 14.32883164 C 2.07376931 13.87564278 15.43590941 H 2.99339344 13.29407585 15.37668325 P 0.92313255 11.71327147 16.93970945 S 2.74534933 12.62736977 19.28228068 H 6.48003140 10.28706801 17.07244167 H 5.48399433 11.65662067 18.86873553 H 3.89601702 12.84203277 19.96387036 NAME = C19H3F15Si:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H3F15Si/c1-35(17-11(29)5(23)2(20)6(24)12(17)30,18-13(31)7(25)3(21)8(26)14(18)32)19-15(33)9(27)4(22)10(28)16(19)34/h1H3 # SMILES : Fc1c(F)c(F)c(c(c1[Si](c1c(F)c(F)c(c(c1F)F)F)(c1c(F)c(F)c(c(c1F)F)F)C)F)F # Smarts: Unknown # Reference code: VAVJIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 12.71941987 26.27295731 31.42055291 F 14.18510906 22.68174338 27.63073782 F 17.80294646 22.21765089 30.64804115 F 16.13352915 21.14363277 28.76682634 C 15.67058398 25.12135345 29.93023971 C 16.66115564 24.29738495 30.47197595 C 14.99259753 23.20664639 28.56194402 C 15.98777989 22.41788285 29.13912057 C 16.83582942 22.96711692 30.10265504 C 14.85346447 24.53710363 28.95928205 H 14.96600193 26.04733756 32.82063861 F 12.55612899 30.15619219 27.59688190 F 10.34421322 27.33177087 30.68519748 F 10.25109331 29.27986443 28.76815604 C 13.92263141 27.68258658 29.93376751 C 12.71429479 27.25669223 30.49239721 C 12.60605918 29.21222294 28.54615617 C 11.42597558 28.76597512 29.14116290 C 11.47653906 27.77465332 30.12287581 C 13.82596489 28.66430322 28.94441921 F 17.79621770 26.31924265 28.34249468 F 17.52349397 24.80399585 31.38256050 H 16.56497651 26.83005804 32.81840282 Si 15.53563678 26.90548826 30.56543933 F 14.92450751 29.12274932 28.31148537 F 16.35894477 29.67434544 31.39642605 F 19.86796621 27.86686253 27.63542903 F 18.45644442 31.21587753 30.66862509 F 20.22242522 30.31847139 28.78271941 C 17.01301598 27.91845994 29.93590294 C 15.53856498 26.90109603 32.44010560 C 17.22927164 29.18617526 30.48326455 C 19.00927076 28.29798696 28.56895657 C 19.19303708 29.55186619 29.15188927 C 18.29279701 30.00588630 30.11755717 C 17.92789097 27.50892442 28.96280146 H 15.08765883 27.82335952 32.82446085 NAME = C12H6Br3PS3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H6Br3PS3/c13-7-1-4-10(17-7)16(11-5-2-8(14)18-11)12-6-3-9(15)19-12/h1-6H # SMILES : Brc1ccc(s1)P(c1ccc(s1)Br)c1ccc(s1)Br # Smarts: Unknown # Reference code: COJWUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 180, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 27.76979767 35.76845868 38.48379070 H 29.36992143 43.65085406 40.88860531 C 29.85398921 39.54781653 38.79604411 S 28.26571167 38.84356573 38.78310995 C 30.28258770 37.26057961 38.49606483 H 30.87678031 36.36076565 38.35870695 C 29.97433306 41.57055377 40.74815849 C 29.65793665 42.74080739 41.41251878 C 29.74549043 42.64142856 42.82325601 H 29.53115059 43.44880490 43.51870127 C 30.11772940 41.37661042 43.21721110 C 31.75047125 41.61104250 38.53052990 C 32.20881208 42.00424204 37.28656039 H 31.53623960 42.20572145 36.45426467 C 33.61857139 42.12145573 37.20220480 H 34.16589763 42.42507015 36.31358625 C 34.22104646 41.82518125 38.40303048 C 30.81423081 38.56979440 38.61833099 H 31.87842372 38.79257052 38.57690307 P 29.99931934 41.36199808 38.94360709 S 30.36541688 40.31485809 41.88434025 S 33.08419464 41.39816339 39.62478343 Br 30.31388269 40.75882012 44.98259149 Br 36.06024188 41.89473500 38.78976895 NAME = C19H25NO6:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C19H25NO6/c1-23-17(22)13-5-6-14-16(15(13)21)26-19(7-3-2-4-8-19)18(25-14)20-9-11-24-12-10-20/h5-6,18,21H,2-4,7-12H2,1H3/t18-/m0/s1 # SMILES : COC(=O)c1ccc2c(c1O)OC1([C@H](O2)N2CCOCC2)CCCCC1 # Smarts: Unknown # Reference code: VEBTEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.37401238 35.34573890 21.02060463 H 26.54402085 35.92751278 21.93497463 H 25.35591530 34.93774349 21.04106580 O 31.12662130 29.25549726 21.42629299 C 31.03874209 28.10661613 22.36200777 H 32.08688274 27.78510234 22.42836024 C 30.60956563 28.61293589 23.75730745 O 29.35285011 29.34034624 23.65041834 C 29.34170586 30.29502631 22.67065224 C 30.20067975 30.24200959 21.56807163 N 30.30894330 27.00225149 21.83400343 C 28.88309492 27.17252522 21.52327704 H 28.37287890 27.64655513 22.36947331 H 28.73885264 27.81528952 20.63276782 C 28.26327204 25.80605615 21.26031406 H 27.21585307 25.91393883 20.95159740 H 28.30171792 25.19903899 22.18612001 O 28.92261015 25.11307612 20.20157888 C 30.30667051 24.95519412 20.50360156 H 30.42515852 24.31742070 21.40152876 H 30.75445194 24.44202707 19.64279603 C 30.98661788 26.29816701 20.74187246 H 30.97512279 26.88718123 19.80337647 H 32.03676031 26.13207311 21.02443172 C 30.33643345 27.45694212 24.72432464 H 29.53054285 26.83083721 24.32203853 H 31.23617869 26.82125167 24.74906978 C 31.69261295 29.55023828 24.33270744 H 31.85291839 30.39770267 23.65200410 H 32.64112703 28.98946721 24.36255236 C 29.99552382 27.94731492 26.13666727 H 29.85959286 27.07832067 26.79685596 H 29.03077462 28.47585591 26.10857365 C 31.07335748 28.88219243 26.69410193 H 32.00887926 28.31584738 26.84722813 H 30.77390977 29.26044131 27.68235184 C 31.33668849 30.04811127 25.73637118 H 30.44150984 30.68624641 25.67721328 H 32.15090937 30.68359483 26.11367477 C 28.39750532 31.33281733 22.77746399 C 28.33427337 32.32434457 21.76136498 C 29.22670162 32.25584268 20.67103792 H 29.17476093 33.02287255 19.90187697 C 30.14991187 31.23504031 20.57261375 H 30.84101580 31.16540493 19.73460216 O 27.58928023 31.33867520 23.84967475 H 27.00575749 32.14770951 23.72728005 C 27.34368700 33.38246308 21.90485394 O 27.34486028 34.28854425 20.90079725 H 26.51934537 35.97077359 20.13533464 NAME = C26H38N4SSi:GW5000.v0 # Number of atoms: 70 # Common name: Unknown # InChI=1S/C26H38N4SSi/c1-19(2)27-25(23-15-11-9-12-16-23)28(20(3)4)32(27,31)29(21(5)6)26(30(32)22(7)8)24-17-13-10-14-18-24/h9-22H,1-8H3 # SMILES : CC(N1[C](c2ccccc2)N([Si]21([S])N(C(C)C)[C](N2C(C)C)c1ccccc1)C(C)C)C # Smarts: Unknown # Reference code: VETLOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.93678028 30.95868568 35.99625758 H 25.16959452 31.71426235 36.16411870 C 25.09060864 26.87174402 37.77472736 H 24.95562990 27.72784246 37.10025377 H 24.30849132 26.13619171 37.54097539 H 31.13707228 25.39832735 36.45175301 C 27.88011820 29.00187812 35.56735392 H 28.64188444 28.23947209 35.40733993 C 27.45142651 29.80216329 34.50939291 H 27.87783671 29.66020648 33.51656827 C 26.47739185 30.77983765 34.72111739 C 26.72814895 25.76863178 36.17032401 H 25.99754896 24.99671175 35.89210098 H 27.73204872 25.33983385 36.05654155 H 26.62441417 26.59690214 35.45745209 S 26.86263432 26.53028048 41.13644516 Si 28.37555134 27.14760167 39.94950475 N 29.85660098 27.56615399 41.20364069 N 29.91401246 26.15352939 39.56316639 N 27.56295594 27.04532635 38.15778648 N 28.50696713 28.76681768 39.04800976 C 30.60424801 26.65089328 40.60643108 C 31.95137160 26.20311537 41.02625370 C 33.01970663 27.10937142 41.02827588 H 32.84944922 28.13686531 40.70593759 C 34.28903319 26.69474389 41.42960026 H 35.11726133 27.40302272 41.42356778 C 34.49766105 25.37641456 41.83929198 H 35.48916737 25.05452356 42.15695572 C 33.43437603 24.47091791 41.84322179 H 33.59297207 23.44282337 42.16796059 C 32.16596786 24.87919992 41.43447272 H 31.32934226 24.18034736 41.44422692 C 30.02665313 28.01194482 42.59333785 H 31.09207456 28.26186934 42.73999321 C 29.64666103 26.90680197 43.58974554 H 28.60619335 26.59924019 43.42393719 H 29.76105324 27.27018567 44.62066998 H 30.29148277 26.02630519 43.46936371 C 29.19606723 29.27564956 42.82349122 H 29.53864242 30.10523931 42.19198832 H 29.27715230 29.59491063 43.87056345 H 28.13859027 29.07818383 42.60180413 C 30.46274826 25.29195229 38.51916093 H 31.45044539 24.95899126 38.87574502 C 29.58729629 24.04872665 38.34362409 H 28.57375442 24.31494454 38.02242022 H 29.49952734 23.50345042 39.29167329 H 30.01964055 23.37573260 37.59090617 C 30.68606728 26.05568630 37.20785923 H 31.36286371 26.90548272 37.36762319 H 29.73796744 26.43929035 36.81347860 C 27.80352591 28.33644701 37.97755865 C 27.34770028 29.18487225 36.84962460 C 26.37433733 30.17041154 37.05921577 H 25.94948229 30.29687002 38.05422355 C 26.47193611 26.22676489 37.61172133 H 26.48260420 25.33961737 38.26443491 H 24.95676642 27.19717620 38.81370878 C 29.36227737 29.94952531 39.18232907 H 29.98421171 29.70855288 40.05507094 C 28.56961938 31.21790499 39.52138093 H 28.01050626 31.58974632 38.65324237 H 29.25279079 32.01503820 39.84661918 H 27.85982473 31.01997155 40.33399811 C 30.31211662 30.15355018 37.99578110 H 29.78040340 30.47554892 37.09135947 H 30.85216101 29.22593343 37.76613502 H 31.05204856 30.92833540 38.23932071 NAME = C10H13FN2O4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1 # SMILES : OC[C@H]1O[C@H](C[C@@H]1F)n1cc(C)c(=O)[nH]c1=O # Smarts: Unknown # Reference code: VEVBUT01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 110, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.16757339 33.82443546 20.55428365 C 31.86151635 34.88402537 19.59707130 C 32.03440453 36.17209863 19.98500099 C 31.36101397 34.49789078 18.24037839 N 32.48919968 36.54586624 21.23382087 N 32.61546493 34.29699605 21.80287767 O 33.21390255 35.89362770 23.33723289 O 32.06380341 32.61914351 20.35103595 H 32.83956243 33.58627372 22.49536347 H 31.79938852 37.00887922 19.32638731 H 32.08628704 33.85586784 17.72124344 H 30.43105589 33.91688075 18.31475770 H 31.17244871 35.38482475 17.62349282 C 32.62123166 37.96094496 21.56705499 C 33.68692718 38.71033674 20.75577228 C 33.12651935 40.11657229 20.66055199 C 31.60284465 39.91015991 20.70217542 C 30.90702364 40.01755727 19.35373440 F 33.51614353 40.86906646 21.78914911 O 31.37781308 38.61394312 21.28168878 O 31.57813585 39.18132013 18.40167621 H 32.83176746 37.98455796 22.64438960 H 34.67281889 38.69001224 21.23225948 H 33.76971963 38.28561133 19.74663375 H 33.46502371 40.67177857 19.77649702 H 31.16883406 40.67491216 21.36779128 H 29.85628043 39.70845398 19.48071040 H 30.92453117 41.07492478 19.03421872 H 31.10778593 39.24227839 17.55756263 NAME = C19H13NO5:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2 # SMILES : O=c1c2c(ccc3c2OCO3)cc2n1CCc1c2cc2c(c1)OCO2 # Smarts: Unknown # Reference code: AMIZOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.90642431 12.89429387 14.63474755 C 9.22824556 12.29348279 15.02818858 H 8.02820030 13.57868516 13.77760464 H 8.99651194 10.46686508 13.86414149 H 7.20477281 12.11048727 14.31829800 C 8.67687316 16.91242578 17.12360979 N 8.26545712 14.67525504 16.27719062 O 7.02871351 18.72415082 17.58654926 O 6.49250037 16.09255325 16.62531131 C 7.21509710 20.11593354 17.88937138 C 8.28909601 18.19585679 17.51525871 C 7.71063520 15.91076309 16.67175088 C 7.31991212 13.65597096 15.81260066 H 7.09233010 12.96396829 16.64068978 H 7.03408028 20.71358482 16.97721408 H 6.39678663 14.18735388 15.55990280 H 6.53411006 20.40472838 18.70046742 O 11.44126294 9.34700708 14.66594569 C 11.66103241 11.27234996 15.84195710 O 12.77735598 10.52750449 16.15648946 C 11.28320445 12.49341027 16.34741115 C 12.76484542 9.43478950 15.22529996 C 10.85811361 10.55801628 14.95092934 H 13.48876165 9.63390521 14.41379454 H 12.99735223 8.50215411 15.75401982 C 10.04426796 13.02778287 15.91232665 C 9.21755120 19.13760892 17.94879831 C 10.50733833 15.32102881 16.78096371 C 10.99244961 17.59440229 17.63095593 O 8.57510670 20.29714995 18.31818947 C 10.07688130 16.61784664 17.18661212 C 9.62302127 14.36908568 16.34777418 C 10.57565217 18.86656417 18.02197263 H 11.90235272 13.01039807 17.07668756 H 12.05168419 17.34153591 17.66690394 H 11.28013738 19.61872739 18.37225588 H 11.57104772 15.09854334 16.78339098 NAME = C40H36N4P2:GW5000.v0 # Number of atoms: 80 # Common name: Unknown # InChI=1S/C40H36N4P2/c1-31-23-27-33(28-24-31)39-41-45(35-15-7-3-8-16-35,36-17-9-4-10-18-36)43-40(34-29-25-32(2)26-30-34)44-46(42-39,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30,45-46H,1-2H3 # SMILES : Cc1ccc(cc1)C1=NP([N]C(=NP([N]1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: VOGSIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.66558211 39.12135138 39.80123369 H 20.77798673 38.49290440 38.91764616 H 18.87044712 40.08282485 39.08267092 C 19.59483406 40.01331457 39.89442876 C 19.45164484 40.81411981 41.02913240 C 20.37646823 40.72524071 42.06940944 H 18.53389667 42.94645102 46.77923340 H 18.61469881 41.50828102 41.10647167 H 20.27049686 41.33685310 42.96393545 H 18.23349424 43.61224786 49.39051154 N 24.88349929 38.14100223 44.99877327 N 23.30344123 38.26920391 43.18049322 C 24.25045949 37.70096201 43.92106450 C 24.66855489 36.33543492 43.46305679 C 25.79238300 35.70467976 44.01428068 C 26.18320698 34.44130075 43.58051057 C 25.46263118 33.75962429 42.58932717 C 24.33291279 34.39141046 42.04929817 C 23.94388339 35.65869863 42.47243855 C 25.90083492 32.40417771 42.10387307 C 25.31483457 38.81737075 47.57300394 C 25.86828811 39.23933664 49.89411265 C 25.86967743 37.86437771 50.14498067 C 25.59635101 36.96847365 49.11091626 C 25.32713627 37.44150072 47.82529896 H 26.35315386 36.22297605 44.79083659 H 27.06328440 33.97021408 44.02232983 H 23.74581427 33.87693587 41.28623408 H 23.06218266 36.14157228 42.05438295 H 22.42621488 38.33128918 40.78163811 H 26.08536314 37.49335963 51.14709216 H 25.59489892 35.89535128 49.30291167 H 25.11976733 36.75309410 47.00712843 H 27.52929675 38.68342975 44.87237967 H 26.43107409 31.84703554 42.88686200 H 25.04724561 31.79980443 41.77089701 H 26.58738609 32.49653601 41.24796067 P 22.70090733 39.77148563 43.28495183 P 24.92877220 39.46381370 45.91497430 N 21.94044942 40.34850891 44.59908032 N 23.74849725 40.52853951 46.17752047 C 22.52129076 40.74954653 45.73114969 C 21.66562674 41.60234127 46.61681050 C 22.16086287 42.09740367 47.82971560 C 21.36781024 42.89820881 48.64767560 C 20.05363066 43.22513619 48.28857201 C 19.55863198 42.71639310 47.07746680 C 20.34850258 41.92164501 46.25450976 C 19.19562320 44.09484144 49.16745271 C 21.44736238 39.82741579 41.98130375 C 23.98671375 40.96948995 42.77235942 C 23.76025488 42.34261491 42.94335060 C 24.72284123 43.26528394 42.54025084 C 25.91969631 42.82474823 41.97050687 C 26.15053703 41.45986189 41.80185349 C 25.18531713 40.53354743 42.19605701 C 25.58793071 39.71495606 48.61519149 C 26.38085283 40.43202101 45.40428085 C 26.36599410 41.82901129 45.47682279 C 27.48860856 42.55891093 45.08612183 C 28.62842954 41.89951633 44.62537083 C 28.64483630 40.50446161 44.55043115 C 27.52625213 39.77085542 44.93994235 H 23.17678063 41.83564840 48.12075127 H 21.77364620 43.27338455 49.58889632 H 19.95553239 41.51984598 45.32231353 H 22.83233062 42.68619106 43.40086295 H 24.54208727 44.33142609 42.67837766 H 26.67757404 43.54705322 41.66734630 H 27.09040187 41.11205513 41.37420023 H 25.36674691 39.46691599 42.06955958 H 25.58151758 40.78798071 48.42268400 H 26.08400863 39.94230367 50.69886465 H 25.46359889 42.33367650 45.81928975 H 27.46726509 43.64771326 45.13236222 H 29.50408515 42.47207004 44.31888073 H 29.53188830 39.98673183 44.18504161 H 19.69145068 44.31795511 50.12001165 H 18.96722263 45.05251498 48.67633361 NAME = C13H9NO3(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H9NO3/c1-8-12-10-5-3-2-4-9(10)6-7-11(12)17-13(8)14(15)16/h2-7H,1H3 # SMILES : O=N(=O)c1oc2c(c1C)c1ccccc1cc2 # Smarts: Unknown # Reference code: COMGEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.24635799 36.07728104 41.69364773 C 21.99705643 36.48125132 41.26152096 C 21.99354476 37.90461500 41.47415317 N 23.87767146 34.79310605 41.74965659 O 25.02792694 34.73856017 42.19433227 O 23.21918956 33.82051676 41.34457147 C 20.89898860 35.64194317 40.70225104 H 19.41407406 37.78826716 40.43744848 H 19.99338159 35.73462579 41.31898106 H 20.63792457 35.97787883 39.68829111 H 21.19061868 34.59077172 40.66063599 H 17.90486647 39.69591518 40.12919303 C 23.66604980 39.50837814 42.37585434 C 22.76032792 40.52266120 42.17128242 C 20.56259288 41.36398659 41.43053347 C 19.30375448 41.15859815 40.90243537 C 18.89856529 39.85837111 40.54615784 C 19.75054078 38.78230850 40.72038299 C 21.04554373 38.95975324 41.25874017 C 21.46131997 40.28731483 41.62304740 C 23.24614125 38.22061181 42.01607636 H 24.65644118 39.67974357 42.79254464 H 23.02808911 41.54711216 42.43137451 H 20.88515135 42.36810031 41.70938596 H 18.62471072 41.99882592 40.76105452 NAME = C25H31N3O:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3 # SMILES : CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)O)C # Smarts: Unknown # Reference code: WEFKEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.10362048 40.82149760 40.08139843 C 41.66268374 41.57524584 41.19599631 C 43.11093721 41.09652571 41.32159504 C 43.82231908 40.67181049 40.19403304 C 45.15567158 40.28311533 40.27330781 C 45.84925714 40.29453395 41.50447552 C 45.13261555 40.74233837 42.63678112 C 43.79682825 41.11936872 42.53967721 C 40.87973880 41.24759950 42.47399169 C 40.71946452 42.16269651 43.51948529 C 40.06723445 41.82070220 44.70168490 C 39.52369016 40.53038006 44.88672982 C 39.70636156 39.60169404 43.83565208 C 40.36579557 39.96028707 42.66610535 C 38.88838705 41.07832597 47.18808782 H 39.90949100 41.18227834 47.60387283 H 38.23672222 40.68546193 47.97598671 H 38.52360898 42.08247655 46.93040581 C 38.52366372 38.79891206 46.30411160 H 37.92903850 38.36451009 45.48855182 H 37.92347610 38.73233744 47.21798147 H 39.42795566 38.17427316 46.43794595 C 41.57405000 43.06729095 40.85180936 C 40.31536927 43.67493182 40.72216499 C 42.69115149 43.87170921 40.61532742 H 40.32761614 41.31863905 39.77766146 H 43.28022657 41.44023299 43.44379750 H 41.11642110 43.17295814 43.41657691 H 39.41229707 43.10249248 40.94653566 H 43.68900754 43.44904244 40.72453185 H 39.33246329 38.58450120 43.92766045 H 40.49080120 39.22177657 41.87514867 H 43.31583355 40.64729924 39.23121190 H 45.65549537 39.96504467 39.36119006 H 45.61208082 40.78876007 43.61176571 H 39.98038694 42.57459987 45.48064111 N 41.17102587 47.13239209 39.67442459 C 40.17130247 45.00560237 40.35067582 C 41.30270207 45.81275092 40.08498649 C 42.56923978 45.21037189 40.25070416 C 39.87714254 47.78077499 39.76408340 H 39.12069584 47.23510466 39.18266022 H 39.95394529 48.78673495 39.33799862 H 39.50833005 47.87355720 40.80369408 C 42.34169613 47.98742971 39.64648921 H 42.78482530 48.15033099 40.64772333 H 42.05975296 48.96220673 39.23452546 H 43.12072926 47.56750780 38.99483375 H 39.16785937 45.41864950 40.27944951 H 43.47838596 45.78618700 40.09403434 N 47.16872135 39.86567736 41.60122796 C 47.93617020 39.65860555 40.38878159 H 47.45146310 38.91821395 39.73729083 H 48.92240432 39.26384764 40.65593240 H 48.08252431 40.58609084 39.80165663 C 47.91469021 40.14055572 42.81355826 H 48.04885682 41.22275772 43.00659914 H 48.90622325 39.68225962 42.73203160 H 47.42001324 39.69895563 43.68995919 NAME = C26H25N3:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C26H25N3/c1-4-19-29-25(21-13-9-6-10-14-21)24(20-11-7-5-8-12-20)27-26(29)22-15-17-23(18-16-22)28(2)3/h4-18H,1,19H2,2-3H3 # SMILES : C=CCn1c(nc(c1c1ccccc1)c1ccccc1)c1ccc(cc1)N(C)C # Smarts: Unknown # Reference code: WIGYIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 62.43825680 69.35613345 93.62667005 H 62.56271207 68.27794117 93.73261677 H 61.42191078 69.73080507 93.51670121 H 62.11545180 68.43418316 98.69467695 N 66.54632042 68.32745519 87.46055744 C 67.42983308 67.41563064 86.75835302 H 68.41062118 67.35704787 87.25098374 H 67.59442320 67.79228916 85.74351972 H 67.02171424 66.39028500 86.68407022 N 65.57802621 66.21868945 93.52976283 C 65.32154184 66.35164789 94.87450272 C 65.46193065 67.42405486 92.99077904 C 65.70246127 67.70326356 91.57381314 C 66.69348041 66.96163828 90.90655575 C 66.96177128 67.14630989 89.55930940 C 66.25030905 68.10280979 88.79465917 C 65.36185427 65.18280801 95.76072727 C 65.55534952 65.28528228 97.15000888 C 65.58225360 64.14510057 97.95110694 C 65.42530807 62.87806210 97.38553842 C 65.24775137 62.76312947 96.00462619 C 65.21714488 63.90022937 95.20138323 H 67.25335981 66.21807161 91.47221233 H 67.73779401 66.53947167 89.09894847 H 65.70089759 66.26155773 97.60892849 H 65.73696633 64.24818135 99.02556975 H 65.44839789 61.98805551 98.01451976 H 65.13050297 61.77889157 95.54982145 H 65.08397032 63.81908124 94.12363083 C 65.66357419 69.15416483 86.66047991 H 64.65388040 68.71824935 86.53914728 H 66.10175420 69.28239175 85.66524064 H 65.55169483 70.15419601 87.10296625 N 65.14772523 68.36129704 93.96013774 C 65.04291534 67.68305748 95.17003516 C 65.22612209 68.81848327 89.45665900 C 64.96508877 68.62105863 90.80777385 C 64.92399671 69.78683832 93.78446921 C 63.48133804 70.18598098 93.63253853 C 64.66555444 68.35454716 96.42444711 C 65.52575849 69.27199493 97.05031514 C 65.15960133 69.89028917 98.24591570 C 63.93252979 69.59245694 98.84102538 C 63.07336563 68.67420154 98.23322782 C 63.43385970 68.06525578 97.03307606 H 64.60594016 69.52557856 88.91108359 H 64.13070536 69.16169614 91.25299122 H 65.35107587 70.31613127 94.64950037 H 65.50208381 70.11327293 92.90707686 H 63.32282645 71.26324140 93.52757189 H 66.50098920 69.47695711 96.60689357 H 65.84100321 70.59617076 98.72107898 H 63.64885918 70.07042506 99.77854158 NAME = C14H14N2O3(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H14N2O3/c1-7-13(18-2)10(15)9-11(14(7)19-3)16-6-4-5-8(16)12(9)17/h4-6H,15H2,1-3H3 # SMILES : COc1c(C)c(OC)c(c2c1n1cccc1C2=O)N # Smarts: Unknown # Reference code: AMXPRI10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.98229929 28.61104980 35.09054894 H 34.45812873 29.09528124 36.71138542 H 34.64855540 30.31590103 35.41685236 O 36.78972613 31.25910725 34.47859281 C 36.93825978 30.58759782 33.21915296 H 36.51823303 31.25701789 32.46019098 H 37.99956429 30.39516455 32.99486343 H 36.39073692 29.63232685 33.20416032 O 36.24061808 28.08167072 38.12221507 O 41.22718712 30.24403354 38.31450834 N 39.58159347 31.66536309 35.54418319 N 38.85218703 28.51168485 38.91785384 C 41.64243566 32.49744639 35.82475091 C 38.58358338 30.78119699 36.01108273 C 37.30034297 30.55195910 35.55353036 C 36.49258879 29.62422715 36.27057665 C 37.02127393 28.95537635 37.37770629 C 38.34595032 29.18768955 37.84383766 C 40.48293109 30.59961985 37.39509337 C 39.10901710 30.11685552 37.13317486 C 40.72221461 31.58858668 36.33082178 C 36.25249129 26.73033710 37.63308761 H 42.63594480 32.68083944 36.21740423 H 35.79755611 26.66359108 36.63281945 H 35.65894510 26.14046729 38.34039356 H 37.27845281 26.33352360 37.58953063 H 38.18753206 28.10089309 39.56151355 H 39.73879126 28.85163196 39.28318207 C 41.02850453 33.12975282 34.71206566 C 39.74942123 32.59929809 34.56077331 H 41.46454086 33.89745691 34.08218848 H 38.96240523 32.82713825 33.85314611 NAME = C26H22Br2N2O3:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C26H22Br2N2O3/c1-33-21-10-11-23-22(12-21)26(25(32)30(23)15-18-4-8-20(28)9-5-18)13-24(31)29(16-26)14-17-2-6-19(27)7-3-17/h2-12H,13-16H2,1H3/t26-/m0/s1 # SMILES : COc1ccc2c(c1)[C@@]1(CC(=O)N(C1)Cc1ccc(cc1)Br)C(=O)N2Cc1ccc(cc1)Br # Smarts: Unknown # Reference code: WUDNOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 114, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.56844879 42.92335426 51.75298149 N 23.16802735 45.72676048 52.71555209 N 25.45920976 43.61189463 49.72823266 C 22.07908546 44.95066786 52.39667667 C 22.19774880 44.59281191 50.91298478 H 21.49588418 45.21514744 50.33840906 H 21.92344590 43.54383368 50.75866292 C 23.65906610 44.89919205 50.55184656 C 24.57575234 43.67776449 50.78960095 C 25.15029801 44.56942693 48.74570967 C 24.03330433 45.31909356 49.15761161 C 25.76128319 44.80719548 47.52452018 H 26.63622457 44.24624003 47.20160525 H 22.61442103 45.82378586 54.67790736 C 25.03428427 44.31750322 54.63779607 H 24.26472428 43.60804572 54.33547292 C 24.08430409 47.82182158 45.07035963 H 25.12647137 48.16982043 45.15582227 H 23.46963368 48.62378723 44.65006527 H 24.04597498 46.94636167 44.40209883 O 23.52307060 47.53153272 46.34540018 C 24.05832268 45.98428841 51.60589459 H 25.11270586 45.89529168 51.90701132 H 23.91062532 46.99461455 51.18600821 C 23.51106356 46.30329848 48.34196780 H 22.64872135 46.90237695 48.63516110 C 24.11096695 46.54528393 47.09056601 C 25.23009255 45.80571314 46.69234937 H 25.70698063 45.99380265 45.73349924 C 23.44542979 46.19582658 54.06050026 H 23.42153353 47.29753567 54.09415630 C 24.78155478 45.69400552 54.56475438 C 25.80098531 46.58383512 54.91459130 H 25.62470174 47.65921596 54.85315092 Br 31.68244774 45.86713866 51.54548822 Br 28.98062628 44.10279734 55.95437913 C 26.62529410 42.74087938 49.74404333 H 26.76046137 42.29555537 48.74868181 H 26.38292079 41.93245881 50.44754544 C 27.87537827 43.47591180 50.18148206 C 27.96483958 43.99634863 51.48105691 H 27.15066929 43.84034313 52.18983298 C 29.09033354 44.70640726 51.89218592 H 29.15471267 45.09831985 52.90508858 C 30.13921074 44.89408449 50.99165677 C 30.08119241 44.38128814 49.69833892 H 30.90845281 44.53257413 49.00761519 C 28.94313143 43.67522309 49.30310459 H 28.89513962 43.27252424 48.28981719 C 27.27317748 44.75035767 55.39960711 C 26.27485861 43.83897467 55.05311755 H 26.46500650 42.76848313 55.09994872 C 27.05071382 46.12348541 55.33587538 H 27.83969088 46.82377976 55.60344222 NAME = C27H33P:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C27H33P/c1-24(2)17-12-14-26(24,5)22-20(17)19(16-10-8-7-9-11-16)21-18-13-15-27(6,23(21)28-22)25(18,3)4/h7-11,17-18H,12-15H2,1-6H3/t17-,18-,26+,27+/m1/s1 # SMILES : C[C@]12CC[C@@H](C2(C)C)C2=C(C3=C(P=C12)[C@]1(C)CC[C@H]3C1(C)C)c1ccccc1 # Smarts: Unknown # Reference code: WUKYIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.79877584 25.26242469 27.29686060 C 35.34080670 25.70412306 26.97105805 H 34.63595065 24.87582939 27.12135386 C 35.43273321 26.12428577 25.48027667 H 35.16939861 27.17607448 25.31473217 H 34.77139256 25.51989193 24.84352564 H 35.34974116 23.52526951 25.52004161 H 36.92133851 26.75881328 23.12725987 H 36.90097647 24.66256712 28.20873868 H 35.01802007 26.52580979 27.62135569 C 36.67795735 26.23860235 31.66938151 H 35.70013255 26.23814863 32.15147912 C 36.80484634 26.71143472 30.36321892 H 35.92867000 27.08264986 29.83153830 C 37.86670562 31.12238577 28.40435237 H 37.51962004 31.28499045 29.43483175 H 37.22356639 30.36178475 27.94765903 H 37.71610877 32.06428147 27.85812686 C 37.69820738 26.91875715 25.90894985 C 37.61583801 26.53581753 27.25786200 C 37.24850247 24.57900358 25.96742905 C 38.72988666 24.17899110 25.96781999 H 38.90602163 23.37708884 26.69905994 H 39.39314230 25.01482006 26.21720677 H 39.02900181 23.79265353 24.98320290 C 36.42740437 23.34078822 25.58883379 H 36.58011589 22.54641972 26.33365417 H 36.75693706 22.94159788 24.61931123 C 37.20455484 25.81543972 23.61535615 H 36.62655469 25.01233823 23.13722257 H 38.26895082 25.64511934 23.40297932 H 41.38115533 28.03668217 28.78845178 C 38.18754816 27.23542737 28.32988873 C 38.05290317 26.72919973 29.72289138 C 39.17106018 26.25794947 30.42694071 H 40.14575341 26.25743124 29.93895343 C 39.04554287 25.78105776 31.73174946 H 39.92564166 25.41367294 32.25998354 C 37.79818043 25.77055192 32.35829811 H 37.69962620 25.39940793 33.37828855 P 38.48355488 28.34077440 25.28405194 C 39.88594600 30.25869965 26.98748216 C 39.06096280 28.98897257 26.79272208 C 41.31272670 29.73259419 27.36138773 H 41.66466463 29.01246112 26.61268991 H 42.03433733 30.56150733 27.37894158 C 39.86915176 31.26606890 25.85254844 H 40.28975747 30.83370955 24.93356342 H 40.46893121 32.15235518 26.10245017 H 38.84804152 31.59772689 25.61925673 C 38.88868126 28.42035372 28.06551219 C 39.60669707 29.32453832 29.04408444 H 39.31371539 29.21213846 30.09447985 C 41.12337406 29.10218148 28.76639970 H 41.73959081 29.60052526 29.52627082 C 39.34844136 30.72360695 28.40169508 C 40.14368684 31.86620244 29.04418642 H 39.95902191 32.81046211 28.51297473 H 41.22675084 31.70213763 29.05763712 H 39.81830026 32.01211212 30.08434634 NAME = C19H27Cl3O6:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C19H27Cl3O6/c20-19(21,22)18(23)13(12-11-24-16(26-12)7-3-1-4-8-16)25-15-14(18)27-17(28-15)9-5-2-6-10-17/h12-15,23H,1-11H2/t12-,13+,14+,15-,18-/m1/s1 # SMILES : ClC([C@@]1(O)[C@@H](O[C@H]2[C@@H]1OC1(O2)CCCCC1)[C@H]1COC2(O1)CCCCC2)(Cl)Cl # Smarts: Unknown # Reference code: XAFMOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.05385251 24.23146987 33.57120001 H 36.40976969 23.21123557 31.03455568 H 35.89630228 20.85023775 30.30867436 H 35.85846350 21.02039262 32.06503372 C 36.05671227 28.00159323 32.26090156 Cl 35.56385651 29.47368792 33.16184209 Cl 36.32943173 28.44523987 30.54216281 Cl 34.71330561 26.82331382 32.33980605 H 36.11290802 24.43688142 33.03276733 H 36.91696474 24.49109789 34.62406638 O 38.80422441 23.95823949 32.04665429 C 38.12585545 22.70478323 32.25738582 C 37.17484055 22.42220012 31.08189548 C 37.58241473 19.93364783 31.33780437 C 38.51053090 20.20925725 32.52641846 C 39.15962216 21.59492297 32.42380856 O 37.41263643 22.85433565 33.48830880 H 37.76474396 22.50223735 30.15580259 H 38.18079006 19.87397305 30.41212983 H 37.09447041 18.95477434 31.45609747 H 39.29281373 19.43868912 32.59082193 H 37.93417350 20.14981535 33.46322940 H 39.76287300 21.82633592 33.31214167 H 39.82951485 21.63893737 31.55147918 C 39.63915211 27.72698250 32.04220656 O 40.52831635 27.29675845 33.09191364 C 38.53655913 28.46149819 32.81278209 O 39.04147100 28.73584654 34.10378006 C 40.40471432 28.17595941 34.19355554 C 41.40338624 29.33772323 34.12463657 C 37.36224210 27.40488044 32.89089481 O 37.09123918 27.08122400 34.22707803 C 37.90016899 26.18065570 32.07355274 O 39.06600779 26.66179966 31.36708815 C 38.24796171 24.94828344 32.92169103 H 38.21214212 29.39186570 32.33410687 H 41.22249762 29.91748106 33.20771485 H 42.40732540 28.89501946 34.03238201 H 40.18758811 28.32242735 31.29844355 H 37.19859045 25.86457497 31.29039487 H 39.00640368 25.21721305 33.67182308 C 41.32828223 30.23546217 35.36589955 C 41.49160941 29.42275560 36.65519875 C 40.46767506 28.28417708 36.72876972 C 40.53623317 27.38368164 35.48916769 H 40.35633990 30.75332049 35.37790124 H 42.09870395 31.01719611 35.30265163 H 41.39146899 30.07854052 37.53208797 H 42.51048317 29.00089022 36.69600399 H 39.45483347 28.70912393 36.81721865 H 40.62835190 27.67690824 37.63077496 H 41.50416648 26.86098532 35.45066221 H 39.75678665 26.60888815 35.50465340 H 37.67014381 27.68267568 34.74960465 NAME = C12H12N2O5:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H12N2O5/c1-18-12-10-9(6-19-12)13(10)11(15)7-2-4-8(5-3-7)14(16)17/h2-5,9-10,12H,6H2,1H3/t9-,10-,12+,13+/m0/s1 # SMILES : CO[C@@H]1OC[C@H]2[C@@H]1N2C(=O)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: XAGPAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.65344060 33.30988119 40.97833568 C 41.22763942 33.66606297 38.65068885 C 40.78297219 32.82931337 39.66674388 H 41.33238518 33.32065469 37.62505759 H 40.53141704 31.78907955 39.46605608 O 39.38101411 34.00217184 45.71397792 C 38.86734958 34.76565481 44.61006168 C 38.66260506 33.77125170 43.48666150 C 38.77917081 32.40524617 44.09031138 C 39.03409644 32.61913212 45.56667099 O 39.76831016 35.76323693 44.24378777 C 39.91723439 36.79044784 45.22784810 N 39.83443750 32.92936965 43.25068359 C 40.16895186 32.35100188 42.02340929 H 37.89705604 35.22408326 44.90266054 H 37.98966905 33.99719788 42.65986191 H 38.20406606 31.55218528 43.72992293 H 39.86895261 32.02147694 45.95644655 H 38.12077898 32.37832468 46.13954788 H 40.40392733 36.40443052 46.13452088 H 38.93750515 37.22255865 45.49445045 C 40.98675898 34.64119357 41.27255083 C 41.43899335 35.48536175 40.26293259 C 41.54820844 34.98541062 38.96733144 N 42.02380023 35.88624788 37.88889186 O 42.30219274 37.04654429 38.19735056 O 42.10916824 35.41792702 36.75229585 H 41.71008296 36.51936861 40.46178186 H 40.54342462 37.56619359 44.77555831 H 40.90305830 35.01594102 42.29158036 NAME = C16H12N2O:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H12N2O/c17-12-14(11-13-7-3-1-4-8-13)16(19)18-15-9-5-2-6-10-15/h1-11H,(H,18,19)/b14-11+ # SMILES : N#C/C(=C\c1ccccc1)/C(=O)Nc1ccccc1 # Smarts: Unknown # Reference code: ANOTIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.92579709 44.05282753 36.76954670 O 42.67647308 39.11215330 41.25263983 N 44.82909763 38.28860568 41.17068624 C 43.80122519 39.09980049 40.76248980 C 44.85094829 37.32473324 42.19283107 C 46.06125742 36.63761258 42.38966242 H 46.92117721 36.86987703 41.75846240 C 46.16643086 35.66808705 43.38064798 H 47.11205990 35.14480336 43.52005007 C 45.06816178 35.36834863 44.19030804 H 45.14906568 34.60894605 44.96709504 C 43.86793214 36.05180842 43.99285327 H 43.00449104 35.82604806 44.61864422 C 43.74409993 37.02725026 43.00384532 H 42.80991476 37.55817449 42.85114401 H 45.70565820 38.39546013 40.66447330 N 46.59283530 39.81502597 38.74251043 C 41.97789120 42.55153830 37.89736469 C 41.86780022 43.52335040 36.90914674 C 42.96645361 43.81687220 36.09878048 H 42.88601178 44.57764357 35.32252310 C 44.17141170 43.13170688 36.28559164 H 45.03000101 43.35893750 35.65426966 C 44.28630402 42.15949677 37.27219179 H 45.23426795 41.64101741 37.39699218 C 43.18615085 41.84892804 38.10161135 C 43.19446307 40.85769376 39.15695188 C 44.16837240 40.02084558 39.61285367 C 45.48678229 39.94809494 39.09746297 H 42.25498694 40.73963910 39.70604407 NAME = C26H28ClN:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C26H28ClN/c1-19-17-20(2)26(22-13-7-4-8-14-22)28(18-23-15-9-10-16-24(23)27)25(19)21-11-5-3-6-12-21/h3-16,19-20,25-26H,17-18H2,1-2H3/t19-,20-,25-,26+/m0/s1 # SMILES : C[C@H]1C[C@H](C)[C@H](N([C@H]1c1ccccc1)Cc1ccccc1Cl)c1ccccc1 # Smarts: Unknown # Reference code: XECDIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.00241775 32.59566229 37.42090703 H 19.20319218 34.33370422 37.14213729 C 17.83597146 33.82696122 38.77514856 H 16.98737097 33.98751842 38.09076780 C 17.49815112 32.64055590 39.68103027 H 17.44793374 31.71211388 39.09096705 H 16.49430591 32.78862687 40.11607523 C 18.50888348 32.48382851 40.81619145 C 18.11494645 31.33444502 41.74751296 H 17.98410993 30.40647014 41.17422761 H 17.16229177 31.54801695 42.25566509 C 18.64523176 33.81156922 41.59462191 H 17.66090004 33.99294844 42.08903883 H 18.26028768 34.09520417 44.27181667 N 18.93502815 34.97522941 40.71188368 C 19.00555185 36.20415805 41.52696892 H 18.29535204 36.16128758 42.37139126 H 18.67259802 37.04612759 40.90336779 C 17.90863472 35.10474376 39.65464087 H 16.90342480 35.19292474 40.13049681 C 18.07568319 36.34387898 38.79404657 C 19.31643870 36.77553488 38.30333361 C 19.40811378 37.88966704 37.47011088 C 18.25909989 38.59097662 37.10038250 H 18.33227787 39.46254952 36.45014323 C 17.01713289 38.17029135 37.57722876 H 16.11230427 38.71277019 37.30254689 C 16.93180976 37.06085783 38.41859364 H 15.95924912 36.74466669 38.80066851 H 20.00004667 33.56420421 38.52494812 H 19.49412741 32.25075988 40.38132362 H 18.87151050 31.15170066 42.52016927 C 19.67356538 33.68085953 42.70303362 C 21.00967978 33.36744826 42.41959649 H 21.32341774 33.24335664 41.38315111 C 21.94675255 33.25315726 43.44231871 H 22.98601526 33.02889714 43.20171995 C 21.56142533 33.44002190 44.77257411 H 22.29734983 33.35894697 45.57249486 C 20.23174163 33.73428785 45.06880201 H 19.92033318 33.88612402 46.10219955 C 19.29731776 33.85007059 44.03836286 Cl 19.25279847 37.52380325 44.34042238 C 20.60037803 37.15058427 43.28714845 C 21.87895543 37.47777907 43.74215719 H 21.99505532 37.93098466 44.72493904 C 22.98378252 37.22121286 42.93519179 H 23.98190546 37.47614138 43.29038012 C 22.80076457 36.63665215 41.68103881 H 23.65818925 36.42831819 41.04139405 C 21.51968708 36.30620646 41.25295819 H 21.36983554 35.80406119 40.29896614 C 20.38629657 36.54646227 42.04069352 H 20.22039335 36.24063346 38.58609797 H 20.38467364 38.21216073 37.10833763 NAME = C8H14N6O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C8H14N6O6/c1-7(15)9-3-11(13(17)18)5-10(8(2)16)6-12(4-9)14(19)20/h3-6H2,1-2H3 # SMILES : CC(=O)N1CN(CN(CN(C1)N(=O)=O)C(=O)C)N(=O)=O # Smarts: Unknown # Reference code: ANTZCO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 133, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.56946112 25.02137901 21.96331619 H 24.21437334 25.66321936 21.93197135 H 20.81509436 25.56604534 23.78103859 H 21.05281986 23.87646638 23.30830922 N 23.54765507 25.13083502 23.82795123 C 22.56409763 24.61227543 24.67102108 C 21.14589040 24.58417775 24.14466814 H 20.49425854 24.25439831 24.95738142 O 22.86947235 24.20799510 25.78492824 C 23.04933438 27.95283520 23.62724725 H 22.82928829 28.94205469 23.21078175 N 22.70116322 27.00942564 22.56908430 N 22.32131084 27.54042212 21.32840938 O 21.88713384 28.68674864 21.30960562 O 22.40871066 26.76853546 20.37033872 H 22.40894741 27.77911536 24.50090732 H 25.57064917 25.23287933 23.41033537 C 24.93026359 25.05916295 24.28399725 H 25.15030800 24.06994405 24.70046469 N 25.27843724 26.00257491 25.34215776 N 25.65832242 25.47158299 26.58282298 O 26.09249170 24.32525308 26.60161971 O 25.57092033 26.24346210 27.54089926 C 25.41550200 28.39972834 23.24023234 C 26.83370709 28.42782776 23.76659082 H 27.48534115 28.75761233 22.95388153 O 25.11013354 28.80399586 22.12631879 C 24.70178676 27.35843525 25.40317189 H 25.41012824 27.99061727 25.94793816 H 23.76521807 27.34877076 25.97927219 H 27.16450503 27.44595997 24.13021800 H 26.92677162 29.13553605 24.60295282 N 24.43194193 27.88116659 24.08329776 NAME = C25H32O8:GW5000.v0 # Number of atoms: 65 # Common name: Unknown # InChI=1S/C25H32O8/c1-13-7-8-15-20(3,4)29-16(27)9-10-23(15,12-26)24(13)11-21(5)14(2)17-18-22(6,31-19(17)28)32-25(21,30-18)33-24/h9-10,12-15,17-18H,7-8,11H2,1-6H3/t13-,14-,15-,17+,18-,21+,22-,23+,24-,25+/m0/s1 # SMILES : O=C[C@]12C=CC(=O)OC([C@@H]1CC[C@@H]([C@]12C[C@]2([C@@]3(O1)O[C@H]1[C@@H]([C@@H]2C)C(=O)O[C@]1(O3)C)C)C)(C)C # Smarts: Unknown # Reference code: XIVDAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 40.51577152 33.44707165 28.79865833 O 41.70535908 31.53924132 28.08961286 O 42.13912900 34.95051840 28.35156219 C 42.21649031 33.92197125 30.59272173 O 43.52597397 30.51148620 28.93367860 C 41.56005655 32.72448026 31.29769072 H 42.07123900 32.51848533 32.24619737 H 41.57515447 31.80994014 30.69641500 H 40.51145442 32.93894950 31.52930091 C 39.42566128 35.26154165 32.51519069 H 38.96444626 34.70422848 31.69924740 C 42.22852402 35.15545851 31.53142820 H 43.21908853 35.62573456 31.55594952 H 41.98829699 34.85510955 32.55678336 O 37.99215218 36.79892223 30.76022985 C 42.56383415 33.74932776 27.73192182 H 42.93713781 33.97876238 26.72889571 C 42.98771221 31.53324142 28.59260325 C 41.32095953 34.44158927 29.42228808 C 40.06273230 36.53627523 32.04644059 C 43.54736771 32.94971441 28.60990120 C 40.44061483 32.80076975 26.48686014 H 39.52143248 32.23657004 26.68415632 H 40.99654002 32.30211387 25.68407264 H 40.16882554 33.81485210 26.17083850 C 43.63317142 33.60264829 30.02297061 H 44.09771800 34.58089857 29.82434545 C 38.92154258 37.31601110 31.33504911 C 41.27468412 32.87373621 27.74173794 H 43.26710363 37.79650425 31.98847847 C 41.88539873 37.40264405 30.36024673 H 42.74910604 36.99215633 29.81416155 C 41.17696018 36.15589744 30.96318929 H 40.58839281 37.50859962 28.60788233 O 40.09840452 36.47530352 35.34753101 C 39.85762901 35.17015336 35.05335221 O 40.07699926 34.34676654 35.92325953 C 40.75599664 37.38985817 33.15007706 H 41.60828309 36.79077815 33.51338860 C 39.32457210 34.73265414 33.74240634 H 38.84209925 33.75864454 33.83372561 H 37.89770676 37.08768711 33.73474679 C 39.91573952 37.62766086 34.44742869 C 41.38296963 38.66030587 32.54188387 H 40.61754333 39.33154444 32.12510267 H 38.99313582 38.42584778 31.39819005 C 42.42745270 38.30029422 31.48288774 H 42.84685502 39.21577107 31.04081562 C 41.06467904 38.18303374 29.32695063 H 40.28016099 38.80783089 29.77335984 H 41.73172179 38.85752419 28.77317314 H 41.88202951 39.23482101 33.32981128 C 38.42222506 37.90012047 34.24762148 H 38.27701908 38.82495226 33.67315623 H 37.94857273 38.04008804 35.22732021 C 40.50895592 38.74796033 35.30953632 H 40.00952744 38.73724565 36.28526126 H 40.35453271 39.73319708 34.85424384 H 41.58196138 38.59463906 35.48110913 H 44.55986949 32.91049865 28.18935758 C 44.54574589 32.84028798 30.98216917 H 44.61900023 33.36449366 31.94502630 H 45.55943856 32.76288849 30.56710307 H 44.19617731 31.81955659 31.17479040 NAME = C10H16O3Se:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H16O3Se/c11-9(5-1-2-6-9)10(13-14-12)7-3-4-8-10/h1-8H2 # SMILES : [O][Se]OC1(CCCC1)C1([O])CCCC1 # Smarts: Unknown # Reference code: XIVXAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.80347970 14.86205295 25.65741153 H 11.21952518 17.68511376 26.31073038 H 12.40116044 17.82375276 25.01690783 C 14.97862997 17.08204185 25.06215524 H 14.45509680 16.98772757 24.10460394 C 16.41610993 16.54901404 25.04706771 H 16.46424752 15.60722089 24.47958334 H 17.12354446 17.24908028 24.58417906 O 12.41091561 16.06885975 27.66842990 O 13.50209256 15.22120635 25.50099257 C 13.18811162 17.08450679 26.96370608 C 12.25315290 17.97923957 26.09133920 C 12.49833155 19.42475792 26.55010912 H 13.34476401 19.87022851 26.00293761 H 11.62905501 20.07293147 26.37981010 C 12.86018806 19.26925166 28.03249247 H 11.95299380 19.07115062 28.62316294 H 13.34611777 20.15546168 28.46092630 C 13.77085561 18.03543586 28.03660734 H 14.79061950 18.33154768 27.74604942 H 13.83799552 17.53253624 29.00801432 C 14.24799690 16.27966515 26.16661832 H 14.98567490 18.14877976 25.33324650 C 16.70063002 16.28500763 26.53100928 H 16.90477673 17.23617938 27.04801775 H 17.56841532 15.63440241 26.70038395 C 15.38938223 15.66552975 27.03952032 H 15.22581230 15.80727511 28.11397505 H 15.39583150 14.58326955 26.85173629 NAME = C29H30NO2P(2):GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C29H30NO2P/c1-20(2)30(21(3)4)29(32)28-26(19-18-22-12-11-17-25(31)27(22)28)33(23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-21,31H,1-4H3 # SMILES : CC(N(C(=O)c1c(ccc2c1c(O)ccc2)P(c1ccccc1)c1ccccc1)C(C)C)C # Smarts: Unknown # Reference code: XIYXEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.31228408 22.82493211 35.04785148 C 7.65962673 23.76158287 34.03442015 H 6.92000274 23.09653912 34.48090653 H 6.19931396 24.91043241 32.92881447 C 12.25528091 22.66929965 33.56930941 C 11.48441429 21.89770102 32.69003505 H 10.47734572 22.21829657 32.42330552 C 12.00125446 20.71852435 32.14801813 H 11.39063171 20.12664448 31.46528957 H 14.89432171 28.07206610 29.94646554 P 11.70876611 24.22860611 34.38241275 C 12.64868859 25.45202021 33.36541930 C 12.75132509 25.30439257 31.95889018 H 12.26625692 24.45567416 31.47663346 C 13.45730327 26.20791879 31.20713752 H 13.53152953 26.08889615 30.12532214 C 9.86618289 27.34331105 35.96118545 H 9.80257972 26.25428903 35.86480437 H 9.10301934 27.78319622 35.30599371 H 9.60912173 27.61505944 36.99460182 C 9.98477915 24.44137699 33.77686709 C 7.25514289 24.77796270 33.16447364 C 8.21213201 25.62468140 32.60554249 H 7.90661581 26.42251169 31.92776682 C 9.56596203 25.45543598 32.90360806 H 10.29983620 26.12376395 32.45456216 C 13.29379226 20.30294430 32.46924633 H 13.69576967 19.38392351 32.04267913 C 14.06966072 21.06926572 33.34361765 H 15.08004493 20.75079555 33.60121957 C 13.55171210 22.23764242 33.89789196 H 14.15543887 22.83131937 34.58748077 O 14.26141887 25.87031816 36.05346543 O 14.69519883 28.74196481 35.16135506 H 15.28900478 29.46951822 35.40588611 N 12.33875032 27.11235216 36.22325999 C 13.29039805 26.51050050 34.00698179 C 14.11801832 27.30598967 31.81449978 C 14.85753081 28.22136520 31.02540615 C 15.52318841 29.27193756 31.61521473 H 16.09581440 29.97482414 31.01063753 C 15.46950399 29.44449355 33.00975566 H 15.99844019 30.27797790 33.47748660 C 14.75144198 28.56964222 33.80781372 C 14.04200080 27.46231694 33.24277783 C 13.33304042 26.49130771 35.52759874 C 11.25334424 27.85923278 35.55887912 H 11.38190335 27.66167873 34.48702595 C 11.38009054 29.37345446 35.77074752 H 12.35940815 29.73260046 35.43578757 H 11.25494747 29.64601639 36.82862400 H 10.60009747 29.89816813 35.20257767 C 12.36206201 27.09696342 37.70562391 H 11.47772657 27.67920899 38.00006365 C 12.18086423 25.68301131 38.26955059 H 11.29161333 25.20484064 37.84047493 H 12.05577195 25.73314935 39.36017621 H 13.04855989 25.05464658 38.04272953 C 13.58706831 27.82017652 38.27826975 H 13.64447599 28.84777589 37.89709003 H 14.51215386 27.29728642 38.01332805 H 13.50841412 27.86536789 39.37331637 NAME = C36H40Si2:GW5000.v0 # Number of atoms: 78 # Common name: Unknown # InChI=1S/C36H40Si2/c1-35(2,3)37-31(27-19-11-7-12-20-27)33(29-23-15-9-16-24-29)38(36(4,5)6)34(30-25-17-10-18-26-30)32(37)28-21-13-8-14-22-28/h7-26,37-38H,1-6H3/t37-,38- # SMILES : CC([Si@@H]1C(=C(c2ccccc2)[Si@H](C(=C1c1ccccc1)c1ccccc1)C(C)(C)C)c1ccccc1)(C)C # Smarts: Unknown # Reference code: XOPWOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.53144821 38.26419305 22.61650788 H 32.92299400 38.87411383 24.59298735 H 35.93408122 28.41086688 23.19446689 C 37.29191420 29.30520629 26.18317308 H 37.57815388 28.88357468 27.14685941 C 36.73415868 28.48649461 25.19814757 H 36.58428095 27.42376648 25.38737511 Si 35.67822473 33.63153572 24.13772468 H 34.98880866 33.01061778 22.95625076 C 40.03433439 35.29984904 22.67859676 C 39.35696382 34.68806341 21.43935963 H 40.01694525 34.77261241 20.56013672 H 38.41404282 35.19846740 21.19498774 H 39.13181929 33.62103566 21.58198981 C 40.36212830 36.78419469 22.42012569 H 41.13545076 36.84863133 21.63639065 H 40.76211812 37.28015442 23.31589749 H 39.49771658 37.36243393 22.07862732 C 41.36936114 34.58020494 22.95604751 H 41.83788127 34.92422736 23.88906503 H 42.07210601 34.80068761 22.13511594 H 41.26615628 33.49224055 23.01849745 C 36.00002236 35.45724502 23.75677740 C 34.77799542 36.24841924 23.43422908 C 33.97909355 35.91005270 22.33053822 H 34.27281398 35.07548317 21.69369771 C 32.82497174 36.63501576 22.03366770 H 32.22450031 36.36123970 21.16585784 C 33.21832265 38.04425062 23.95070994 C 40.13569668 31.42149448 24.08212221 H 39.53255665 31.15131577 23.21611031 C 37.22047013 36.05453794 23.86599492 C 37.39335467 37.51368753 23.61246474 C 37.02768170 38.08633847 22.38154730 H 36.59483894 37.45293384 21.60813790 C 36.36799232 29.04087816 23.97125844 C 36.55064550 30.40299755 23.73280342 H 36.25865233 30.82841205 22.77252893 Si 38.83336403 35.11746724 24.18530266 H 39.52278011 35.73838518 25.36677657 C 34.47725437 33.44915391 25.64443057 C 35.15462494 34.06093954 26.88366771 H 34.49464350 33.97639055 27.76289061 H 36.09754593 33.55053555 27.12803959 H 35.37976947 35.12796729 26.74103752 C 34.14946045 31.96480826 25.90290164 H 33.37613799 31.90037162 26.68663667 H 33.74947064 31.46884854 25.00712983 H 35.01387217 31.38656902 26.24440000 C 33.14222762 34.16879802 25.36697982 H 32.67370749 33.82477560 24.43396230 H 32.43948275 33.94831535 26.18791138 H 33.24543248 35.25676241 25.30452988 C 38.51156640 33.29175793 24.56624994 C 39.73359334 32.50058372 24.88879826 C 40.53249521 32.83895025 25.99248911 H 40.23877478 33.67351979 26.62932962 C 41.68661703 32.11398720 26.28935963 H 42.28708845 32.38776326 27.15716950 C 41.29326611 30.70475233 24.37231740 C 34.37589208 37.32750848 24.24090513 H 34.97903211 37.59768718 25.10691703 C 37.29111863 32.69446501 24.45703241 C 37.11823410 31.23531543 24.71056260 C 37.48390706 30.66266449 25.94148004 H 37.91674979 31.29606915 26.71488945 C 38.14359643 39.70812480 24.35176891 C 37.96094325 38.34600541 24.59022392 H 38.25293642 37.92059090 25.55049841 C 37.21967456 39.44379668 22.13985426 H 36.93343487 39.86542828 21.17616794 C 37.77743007 40.26250835 23.12487979 H 37.92730780 41.32523649 22.93565225 H 38.57750751 40.33813608 25.12856047 H 41.58859477 29.87488912 23.73003998 C 42.07429308 31.04639872 25.47907748 H 42.98014055 30.48480991 25.70651946 NAME = C23H23NO3S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C23H23NO3S/c1-5-24-17-10-9-14(18-8-7-11-28-18)12-16(17)23(3,4)19(24)13-15-20(25)21(26)22(15)27-6-2/h7-13H,5-6H2,1-4H3/b19-13+ # SMILES : CCOC1=C(C(=O)C1=O)/C=C\1/N(CC)c2c(C1(C)C)cc(cc2)c1cccs1 # Smarts: Unknown # Reference code: YADYOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.81786130 26.58803864 27.27184546 C 34.48787406 24.08564271 29.23983356 C 32.54195063 26.73365718 29.78637459 C 31.74955545 27.85403245 30.09996147 C 31.55338715 28.28562263 28.69539853 C 32.41996997 27.06267940 28.31725666 C 33.37763581 23.56410832 28.29983442 H 33.83374881 23.01193727 27.46729604 H 32.80219247 24.39353301 27.87695696 H 32.70639072 22.87993047 28.83460161 C 35.42242640 25.08327316 28.52221525 H 34.85357482 25.91373495 28.09300613 O 31.37072688 28.27984721 31.29339390 N 34.29217788 23.92175273 31.58808419 C 33.89250334 24.69486305 30.51780518 C 33.10304777 25.81160976 30.69784702 H 32.85150584 26.05021572 31.73355732 C 33.95335041 24.15773107 32.98402250 H 33.92578820 23.17864291 33.48123943 H 32.93018541 24.55329322 33.02738500 C 30.53438490 29.48323225 31.31791155 H 29.62585186 29.28253287 30.73441726 H 31.08586055 30.29581708 30.82635921 C 30.22813705 29.79305250 32.76401977 H 29.68596880 28.96614505 33.24022710 H 29.60016112 30.69175961 32.82118681 H 31.14794285 29.98186579 33.33219234 S 38.88198229 19.20060948 30.04093439 C 37.56180739 19.98858682 29.22787740 C 37.47198704 19.52542228 27.92642456 H 36.70292323 19.85925431 27.23281401 C 38.44623082 18.54786814 27.60353171 H 38.52349807 18.06280546 26.63284810 C 39.28243782 18.26578806 28.65703764 H 40.11020545 17.56575589 28.69711810 C 36.07814646 21.98898004 29.15615066 H 36.21860151 22.03372551 28.07601446 C 36.73550964 20.98586444 29.90524389 C 35.28687513 22.92184971 29.79793966 H 36.18060924 25.47168355 29.21419829 H 35.94188362 24.57319416 27.70013222 C 36.57146050 20.97736138 31.30290271 H 37.06143798 20.20036659 31.88986392 C 35.78426349 21.92124946 31.96315320 H 35.68583094 21.88730928 33.04710909 C 35.13931118 22.88319286 31.18748899 C 34.93784100 25.09275828 33.68762292 H 35.95381455 24.67814314 33.66678804 H 34.64565724 25.23231566 34.73653430 H 34.96156744 26.07734762 33.20399428 NAME = C9H13N5S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H13N5S/c1-2-11-9(15)14-13-8(10)7-5-3-4-6-12-7/h3-6H,2H2,1H3,(H2,10,13)(H2,11,14,15) # SMILES : CCNC(=S)N/N=C(/c1ccccn1)\N # Smarts: Unknown # Reference code: YAPJUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 58.52290696 68.47962053 78.02216019 C 58.79030967 69.67027647 77.38325695 H 54.80087498 69.14312133 75.47864699 H 57.66509973 68.05220185 77.67041015 C 55.63317131 71.07544241 74.96812455 C 56.73113399 71.91940759 75.15937756 H 54.78644210 71.37625247 74.35296989 H 56.76101658 72.90420071 74.69328895 C 55.64189944 69.83050794 75.59435757 C 57.78188585 71.49073343 75.95935219 C 57.70884769 70.21318507 76.53532505 H 58.64995132 72.11699584 76.15247227 S 63.07008207 69.94857802 79.74233221 N 60.82331688 69.84473378 78.35915341 H 60.55723007 69.23554123 79.13462044 H 59.30145504 67.83772942 78.14155126 N 59.88780268 70.36203059 77.51173694 N 62.30145519 71.42785685 77.61162913 C 62.05110371 70.46313144 78.51861718 C 63.49932663 72.25025137 77.59458042 C 63.35585464 73.54178573 78.40079009 H 62.53613887 74.16483541 78.01718973 H 64.28286047 74.12884068 78.34673998 H 63.15506514 73.31237407 79.45478092 H 61.52085900 71.64993969 76.99534966 H 63.73525197 72.47096928 76.54330353 H 64.31325280 71.63690911 78.00310269 NAME = C9H10ClN3O2S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H10ClN3O2S/c1-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13(9)2/h3-5H,1-2H3,(H,11,12) # SMILES : CNC1=Nc2ccc(cc2S(=O)(=O)N1C)Cl # Smarts: Unknown # Reference code: YEKGUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 58.13199755 46.45048350 65.92253417 N 56.59002891 48.15013829 67.00647334 C 56.39461801 49.47813307 67.39643984 N 57.08040212 50.49075889 66.94152487 C 58.03866915 50.29864345 65.97245877 C 58.49236365 51.40864698 65.22895390 H 58.07102858 52.38471210 65.46592613 C 59.43284316 51.26965791 64.22016405 H 59.76505141 52.13776577 63.65349295 C 59.95823473 50.00569191 63.91674679 C 59.56006099 48.88333963 64.63177876 H 59.96833208 47.89947308 64.40891387 C 58.61904410 49.04918454 65.64979762 C 55.63637645 47.08276075 67.29937353 H 55.92647030 46.20384115 66.71456064 H 54.63422662 47.40037430 66.98850798 O 58.96691037 47.73386493 67.89870019 N 55.34849068 49.69976235 68.24531698 H 55.06660609 48.93060202 68.83958542 C 55.02163620 51.04267571 68.69545104 H 55.79945807 51.46671276 69.34815307 H 54.07063823 51.00407835 69.23806239 H 54.91538165 51.70306986 67.82813732 H 55.62582991 46.79848912 68.36438115 Cl 61.12670345 49.84321523 62.63781409 NAME = C45H40Si:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C45H40Si/c1-30(2)46(31(3)4,32(5)6)25-24-41-44-28-37-17-9-7-15-35(37)26-42(44)40(43-27-36-16-8-10-18-38(36)29-45(41)43)23-22-34-20-13-19-33-14-11-12-21-39(33)34/h7-21,26-32H,1-6H3 # SMILES : CC([Si](C(C)C)(C(C)C)C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#Cc1cccc2c1cccc2)C # Smarts: Unknown # Reference code: YULLIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 62.18831286 52.94916551 59.26265651 C 61.04875267 52.10751694 59.07585197 H 60.11200247 52.56315867 58.75173863 C 61.12754633 50.75785261 59.29917147 H 60.25060804 50.12724849 59.15319993 C 62.35338802 50.16386231 59.72443089 H 62.39455936 49.08839986 59.89669857 C 63.47003652 50.93422990 59.91633380 H 64.40814508 50.48276241 60.24236630 C 63.43314613 52.34579997 59.69524498 C 64.54930379 53.15743261 59.88353564 H 65.48878854 52.71081830 60.21117361 C 67.93344127 54.31610331 60.68803337 H 69.01503512 51.40414803 60.76824678 H 68.11539014 50.59676946 62.95118564 H 67.32809877 52.11691476 62.47297165 H 61.20518037 54.78250851 58.72255460 C 60.93715700 57.67231691 58.25906871 C 59.72619476 58.26940460 57.84991592 C 58.71771843 57.48703719 57.28266523 H 58.88294164 56.41595177 57.17451518 C 57.51410309 58.06300174 56.84165463 H 56.74836139 57.42629347 56.39914371 C 57.30315248 59.42203655 56.95883599 H 56.37151142 59.86945863 56.61018009 C 58.29047928 60.26083847 57.53619755 C 58.09243687 61.65958343 57.67427189 H 57.15633490 62.09164056 57.31748994 C 59.05613340 62.45941359 58.24901595 H 58.88896094 63.53175021 58.34900374 C 59.52015730 59.68774273 57.99923152 C 65.65635594 55.36336999 59.87279608 C 65.59714626 56.76928077 59.64364437 C 66.72163233 57.59181852 59.84413449 H 67.64823336 57.13201588 60.18824008 C 66.68354725 58.96514139 59.61508372 C 67.82174275 59.80449928 59.82112976 C 67.75385347 61.15098751 59.57662082 H 68.62855302 61.78101884 59.73768431 C 66.54239499 61.74271892 59.10862149 H 66.51078079 62.81545975 58.91822675 C 65.42741981 60.97409512 58.89869954 H 64.50064117 61.42433990 58.53944625 C 65.45212135 59.56681612 59.14478515 C 64.33545329 58.75707769 58.94732852 H 63.41270565 59.20471340 58.57927624 C 64.35971539 57.37296714 59.19289439 C 63.20037465 56.55977901 59.00184586 C 63.26428637 55.15050492 59.22823075 C 64.50749006 54.54709507 59.66509189 C 66.86567100 54.78652905 60.30756410 C 61.99215492 57.15148976 58.59951752 C 60.26082376 61.88942844 58.71789146 H 61.01418350 62.52437160 59.18426047 C 60.48491395 60.53365102 58.59567326 H 61.40669772 60.09188258 58.97232568 H 71.53342070 55.46105645 58.40792425 H 69.86563473 55.74239536 58.94005600 Si 69.58024847 53.71706564 61.23257623 C 71.65611880 54.73948044 62.94315768 H 72.06429179 53.72046292 62.97845760 H 72.17963632 55.27320221 62.13666715 C 70.76266884 53.91311704 59.74526959 H 71.75957191 53.61476996 60.11605584 C 70.84857771 55.37134737 59.26581954 H 71.21556876 56.04866276 60.04851692 C 70.38247533 52.97556183 58.58831638 H 71.06776445 53.10919314 57.73651565 H 70.42305400 51.91632247 58.87683175 H 69.36503877 53.18232305 58.22480885 C 69.37111126 51.87785141 61.70018385 C 68.28687326 51.66926956 62.76847855 H 68.57531770 52.11593815 63.73185679 C 70.69209696 51.20291815 62.10045270 H 70.55048936 50.12171244 62.25461301 H 71.47554820 51.32461839 61.33913038 H 71.08195001 51.61067372 63.04469624 H 68.74661962 59.34870141 60.17787383 C 70.13084985 54.76404408 62.74090545 H 69.67076911 54.25092617 63.60430999 C 69.59560872 56.20521012 62.73100881 H 69.89816637 56.73821919 63.64623730 H 69.98605041 56.78020052 61.87862289 H 68.50033995 56.23498621 62.67086144 H 71.93107852 55.23555817 63.88713092 NAME = C17H18O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H18O3/c18-17(14-7-3-1-4-8-14,15-9-5-2-6-10-15)16-13-19-11-12-20-16/h1-10,16,18H,11-13H2/t16-/m1/s1 # SMILES : OC(c1ccccc1)(c1ccccc1)[C@@H]1OCCOC1 # Smarts: Unknown # Reference code: APOKIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.35631016 19.52275481 22.09151080 C 19.54841335 19.23241280 21.19629313 O 20.11295157 20.44750727 20.69686791 O 18.73637642 20.38032500 23.16441498 H 21.26752561 20.87937673 22.37612323 H 17.54607032 19.99060645 21.49877191 H 17.97334908 18.59930071 22.54662204 H 20.31660712 18.67204490 21.76200047 H 22.81953321 20.41627741 21.13229809 C 22.33344194 22.34954136 20.28562467 C 22.76191557 23.33637652 19.38605902 C 23.94955217 23.18842275 18.67475292 C 24.73577496 22.04665922 18.84952742 C 24.31869731 21.05909718 19.73973552 O 20.02617566 23.08215171 20.14302318 H 22.14771615 24.22541159 19.24688052 H 24.26520550 23.96889962 17.98203861 H 19.77288611 22.29653086 19.62604034 C 21.02821422 22.61339258 21.05690600 C 20.47720619 21.34521622 21.75811516 C 19.27215427 21.60909267 22.66347335 C 23.12619646 21.20966708 20.45263129 C 21.26376827 23.70903992 22.09695514 C 20.42031763 24.82195576 22.17050287 C 22.51899206 24.56636080 23.98925663 C 22.32130779 23.59538593 23.00945875 C 20.62628871 25.79942845 23.14633039 C 21.67084673 25.67365065 24.06172566 H 21.82907948 26.43665625 24.82376683 H 19.56737345 22.19385582 23.54160210 H 18.49767519 22.16606862 22.10598452 H 19.60396511 24.91376165 21.45764558 H 19.96347920 26.66400964 23.18958263 H 23.34523539 24.46280958 24.69268300 H 23.00707746 22.75005475 22.94476180 H 24.91910206 20.16009685 19.88078708 H 25.66580564 21.92849780 18.29358568 NAME = C21H27NO4(3):GW5000.v0 # Number of atoms: 53 # Common name: Unknown # InChI=1S/C21H27NO4/c1-21(2,3)20-22(18(24)14-9-5-4-6-10-14)16(19(25)26-20)13-15-11-7-8-12-17(15)23/h4-6,9-10,15-16,20H,7-8,11-13H2,1-3H3/t15-,16+,20+/m1/s1 # SMILES : O=C1O[C@H](N([C@H]1C[C@H]1CCCCC1=O)C(=O)c1ccccc1)C(C)(C)C # Smarts: Unknown # Reference code: ZIXSOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.21560887 40.73833282 39.81837938 H 21.58106035 41.07751038 40.38601869 H 22.86523605 43.18747857 39.85828302 H 22.36803092 43.13194422 41.54994124 H 27.68553497 43.00383806 38.57718780 C 29.33768242 42.97020430 45.61932921 C 28.75210592 41.55759645 45.48541935 C 29.62274901 43.28134538 47.10070962 C 27.54642398 43.84463141 39.25661597 C 28.07408250 43.78631234 40.54654445 C 26.53020892 43.58994194 43.60670546 C 26.06096687 43.73438267 45.05147995 O 24.93869408 43.61288660 45.47577948 C 26.22362782 42.19018955 43.04226687 C 24.77477695 42.05671946 42.56895361 C 24.36334811 40.59327273 42.40866004 O 25.12737567 39.66590186 42.62028205 C 22.93647817 40.37992181 41.93535542 C 23.02688011 42.65330495 40.80613774 C 24.48468415 42.80394693 41.24435366 H 27.79591725 41.45430742 46.01567885 H 28.60348205 41.27820446 44.43473019 H 29.44761518 40.82797958 45.92124071 H 30.48602039 42.82194011 43.75512630 H 28.71377418 43.20820738 47.71068298 H 28.62570535 42.90473294 40.87296354 H 26.90648156 42.00040621 42.20382499 H 26.43281789 41.41709566 43.79062038 H 24.10521117 42.47272704 43.34480953 H 22.77316441 39.30424721 41.79799448 H 22.26199907 40.72533079 42.73781337 H 25.15143140 42.40577501 40.46224322 H 24.74504196 43.86827680 41.34449763 C 30.64443177 43.06684223 44.81361897 H 31.37673059 42.35391563 45.21617709 H 30.35909641 42.57017423 47.49825422 C 26.83964111 44.97329874 38.83985420 H 26.41775593 45.01367810 37.83590068 O 27.12292457 44.02632791 45.85013050 C 28.36319373 44.05961816 45.10574903 N 27.94562698 43.96977211 43.69630008 C 28.52836658 44.84586142 42.79320172 O 29.49521130 45.54535527 43.07892881 C 27.91666240 44.86869249 41.42030034 C 27.23327707 46.01256383 40.98868223 C 26.68438597 46.05676461 39.70778935 H 28.82272825 45.04663744 45.26086241 H 27.13438917 46.86466623 41.66128360 H 26.14088116 46.94375506 39.38285586 H 25.99661547 44.34306379 43.00923276 H 31.08006368 44.07283109 44.86151727 H 30.03590358 44.29284856 47.22351219 NAME = C20H11N3S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C20H11N3S/c21-12-14-9-10-16(11-15(14)13-22)23-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)23/h1-11H # SMILES : N#Cc1cc(ccc1C#N)N1c2ccccc2Sc2c1cccc2 # Smarts: Unknown # Reference code: GODQAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.67176507 32.68159632 25.95274420 H 21.81118473 31.75432764 25.39256039 H 24.29210692 32.00651226 25.36379374 C 26.25522492 35.08239880 23.16129525 H 25.69672376 35.18523112 22.23254440 S 24.30517548 35.77304240 28.48462096 N 25.69710725 33.91169004 26.64099264 C 26.32212126 34.43392032 25.50698347 C 25.62549543 34.57800670 24.28630616 C 25.77016757 34.86358505 28.88097496 C 23.50548825 34.54900408 27.48914692 C 22.11495285 34.39805219 27.52101176 C 21.50776447 33.41202647 26.74596493 C 24.28318322 33.70845516 26.67699270 H 24.57557197 34.30415823 24.22481205 H 21.51763813 35.04613146 28.16174469 H 20.42411364 33.30266056 26.76802143 H 27.80711489 32.49410003 27.52521601 H 28.90477465 32.74403102 29.74938646 N 28.71995383 36.38544702 21.03975185 C 27.60330995 35.47453924 23.18810738 C 28.23067822 35.97767027 22.01620060 N 30.77997087 36.08076384 24.63286876 C 28.29973172 35.35890671 24.41599624 C 27.66590601 34.85225051 25.55159223 C 29.66561108 35.76213203 24.52108482 C 26.31545962 33.98970348 27.92750697 C 27.42092731 33.20163294 28.25846672 C 28.03007065 33.34454054 29.50395176 C 27.51324151 34.24867402 30.43566371 C 26.37254246 34.99114800 30.13703368 H 28.23097709 34.79976427 26.47757594 H 27.98544469 34.35808265 31.41121172 H 25.93877477 35.66340385 30.87676304 NAME = C12H12N2O2(4):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-7,14H,13H2,1H3/b10-6- # SMILES : COC(=O)/C(=C/c1c[nH]c2c1cccc2)/N # Smarts: Unknown # Reference code: CUFFIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.88348343 23.42995697 22.69509740 H 20.26652182 22.52175495 24.54073946 C 16.78002815 24.83874603 17.58846386 H 16.65183386 25.76983705 17.02227381 H 15.95464669 24.15805856 17.34346221 H 17.74205183 24.37520842 17.35252006 O 14.74615788 26.01148481 18.81149297 O 16.82081539 25.10387646 19.00168436 N 14.68323272 26.69379978 21.42103234 N 16.82393590 26.35633439 25.29832149 C 15.75764381 25.93551197 20.96405930 C 16.77003960 25.45198714 21.74117067 C 15.70701584 25.69689401 19.50218199 C 16.93964322 25.61767745 23.15871040 C 17.87819305 24.87001725 23.97399850 C 18.78540573 23.83401945 23.70282504 C 19.43973247 23.82623914 26.05229187 C 18.54616059 24.84878185 26.35378745 C 17.77742784 25.35823173 25.30445882 C 16.31861929 26.51357434 24.02792471 H 14.34221861 26.43611338 22.34427478 H 13.94244716 26.74263431 20.72248709 H 16.54347550 26.90027386 26.10277349 H 17.52077749 24.85682666 21.22655505 H 18.45239488 25.23609403 27.36860099 H 15.60698357 27.30446247 23.82134725 H 20.05804007 23.40511646 26.84449953 NAME = C16H11NO:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C16H11NO/c1-17-13-9-5-4-8-12(13)14-15(17)10-6-2-3-7-11(10)16(14)18/h2-9H,1H3 # SMILES : O=C1c2ccccc2c2c1c1ccccc1n2C # Smarts: Unknown # Reference code: CUFTEC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.03177767 24.57103246 33.03671834 H 32.12977724 25.41233058 32.35113190 C 31.04013056 23.60844932 32.84880936 H 30.35805937 23.70395924 32.00468922 C 30.90515646 22.51853359 33.72805976 H 30.11769244 21.78713526 33.54777640 C 31.75396152 22.35658779 34.81923220 H 31.64641743 21.51160333 35.49756334 C 32.76086085 23.30759281 35.03507518 O 34.09644455 21.90833599 37.83242408 N 33.94784335 25.21730233 34.54555242 C 33.79435594 23.49272161 36.00308724 C 34.48257095 24.65578771 35.66662641 C 35.57142000 24.93485937 36.60728318 C 35.52655607 23.87923202 37.55396652 C 34.39321189 22.91838220 37.20738770 C 36.42150971 23.81738741 38.60219639 H 36.36620912 22.99559297 39.31672609 C 37.39246276 24.82982442 38.72049682 H 38.10984451 24.80223046 39.54024803 C 37.44161388 25.86821836 37.79461772 C 36.53017483 25.93399024 36.72445158 H 38.19801198 26.64621912 37.89678137 H 36.59532374 26.75972178 36.01703044 C 34.36274532 26.42707427 33.86379773 H 33.54289675 27.15847005 33.84317818 H 34.66314881 26.20381272 32.83061455 H 35.21266448 26.86939164 34.38708190 NAME = C9H7N3OS:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H7N3OS/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14) # SMILES : O=c1[nH]c(=S)[nH]nc1c1ccccc1 # Smarts: Unknown # Reference code: CUKBOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 40.82582128 48.80528641 41.34621300 C 41.51138077 48.22623326 42.73406619 C 43.48891891 47.61573546 44.11386309 C 42.52238051 47.19701281 45.16851239 C 42.96367600 46.67638830 46.47353261 C 42.08885032 46.75889230 47.57443268 H 41.11751684 47.23235295 47.44285917 C 42.45905529 46.24983511 48.81325602 H 41.77253893 46.32910140 49.65602528 C 43.70938937 45.64692032 48.98105119 H 44.00034326 45.25078156 49.95384191 C 44.58391118 45.56212102 47.89805114 C 44.22266252 46.07434575 46.65279029 N 41.22986859 47.30328133 44.97196094 N 40.77550285 47.80017341 43.81505808 H 39.76479164 47.84635000 43.72351478 N 42.86224811 48.10659598 42.96078766 O 44.70770965 47.57670437 44.17712859 H 45.56046723 45.09398528 48.01971194 H 44.91476000 46.01213794 45.81807502 NAME = C8H8F2N2O3S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H8F2N2O3S/c9-8(10)4(13)3-16-6(8)12-2-1-5(14)11-7(12)15/h1-2,4,6,13H,3H2,(H,11,14,15)/t4-,6-/m0/s1 # SMILES : O[C@H]1CS[C@@H](C1(F)F)n1ccc(=O)[nH]c1=O # Smarts: Unknown # Reference code: CUKQAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 119, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 32.03293111 42.56635793 33.97996105 O 35.02189894 39.45409701 34.03721388 N 33.07980064 40.22813479 35.03600443 N 33.65836360 37.96367522 35.12189629 H 32.66478058 44.75544610 34.85782996 C 33.43615275 41.59183664 34.65349290 H 34.22577694 41.48340549 33.90173353 C 34.00973571 39.22271971 34.67874936 H 34.31505295 37.22462658 34.88053108 F 34.59643131 41.66839550 36.77847877 O 33.32898730 44.33623009 37.27197464 O 32.38016603 36.40037540 36.20121124 C 32.11939426 43.88836369 35.24914452 H 31.10036593 44.18710551 35.51495611 C 32.87391655 43.29808982 36.43186328 H 32.21975883 42.59469889 36.98063310 C 34.00119963 42.45102636 35.81521356 C 32.52767753 37.56982091 35.87495662 C 31.63456440 38.67704305 36.16517635 H 30.71843388 38.47378410 36.71031807 C 31.93727303 39.92510061 35.74118046 H 31.26997074 40.77015956 35.90115500 H 33.81884727 43.94340768 38.01312351 NAME = C8H16ClO3P:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C8H16ClO3P/c1-6(2)7-8(3,4)5-11-13(9,10)12-7/h6-7H,5H2,1-4H3/t7-,13-/m1/s1 # SMILES : CC([C@H]1O[P@@](=O)(Cl)OCC1(C)C)C # Smarts: Unknown # Reference code: CULVIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 23.81089984 37.38516822 25.03596911 Cl 25.43425376 38.57030149 25.19344272 O 23.91217194 36.90691886 23.50379180 C 23.21920552 35.65499337 23.23105390 C 23.76116173 34.47087054 24.05972023 C 25.21675210 34.18555717 23.65980992 C 22.86783912 33.26633009 23.71724963 H 22.14155815 35.79975958 23.41074876 H 23.37425745 35.47628402 22.15990246 H 25.57810008 33.25198539 24.10747834 H 25.28962940 34.07496291 22.56872724 H 25.89071142 34.99664455 23.95963301 H 22.84608295 33.10243919 22.63055669 H 21.83251131 33.41564672 24.05536041 O 22.54558661 38.01341336 25.44509809 O 24.27554338 36.09587043 25.86480549 C 23.57313842 34.83906885 25.56005954 C 23.99243415 33.82560902 26.64450751 C 25.48531147 33.85369850 27.00016130 C 23.14332306 34.04158529 27.90637609 H 22.49467770 35.03526248 25.69501835 H 23.74960652 32.82857870 26.24263027 H 23.41084141 33.31584349 28.68579719 H 22.07082423 33.93000061 27.69579839 H 23.30333316 35.04841713 28.31688844 H 25.69534763 33.08744364 27.75818199 H 26.13689796 33.65893776 26.14203803 H 25.76785855 34.82732983 27.41886826 NAME = C12H7NO3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H7NO3/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-7H # SMILES : O=N(=O)c1cc2c(o1)c1ccccc1cc2 # Smarts: Unknown # Reference code: CUNTAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.64986845 36.41131016 46.69923337 C 40.10784586 37.68232288 46.88918314 C 41.37433229 37.72397283 47.40609962 C 42.92249956 35.69268367 48.03307024 C 42.93161532 34.32056512 48.03366104 C 41.84381118 32.13063686 47.58433417 C 40.76110799 31.39538282 47.14066763 C 39.59986509 32.04353690 46.66852796 C 39.53062951 33.42237802 46.64369176 C 40.66898105 35.60033343 47.11327788 C 41.75976918 36.35914282 47.56012871 C 41.81696002 33.54500562 47.57703008 C 40.62853532 34.19048282 47.09356479 N 39.21977263 38.74758169 46.52933693 H 41.93344859 38.62232318 47.63638667 H 43.78141153 36.26223019 48.38487056 H 43.81096754 33.78401089 48.39124660 H 42.73905739 31.62501851 47.94833487 H 40.80220007 30.30655434 47.15462745 H 38.75362067 31.45136121 46.32176503 H 38.63797280 33.93023177 46.28067489 O 39.64960084 39.89561210 46.70841491 NAME = C9H12N2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H12N2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,11) # SMILES : CN/C(=N/C)/c1ccccc1 # Smarts: Unknown # Reference code: GOJSEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.77112360 44.81000531 40.26921389 C 32.73018238 44.17931135 39.39377690 C 32.48176058 42.80137789 39.46520569 H 33.04859616 42.19281409 40.17017448 C 31.99586196 44.95675192 38.48707802 H 32.19044608 46.02762172 38.42397864 C 31.51660364 42.21348444 38.64815751 H 31.32865173 41.14196621 38.71716865 C 30.79278573 42.99412637 37.74446119 H 30.04140184 42.53315072 37.10344950 C 31.03583036 44.36642244 37.66424538 H 32.27375080 45.70798336 41.31790712 N 33.26339149 45.77627672 41.11616082 C 34.10696727 46.41252545 42.10994543 H 34.51620161 45.69505046 42.84024421 H 33.51812362 47.17205867 42.63711747 H 34.95938174 46.89616207 41.61749891 N 35.03409078 44.56534846 40.27329768 C 35.62522238 43.66961548 39.30277722 H 34.95401180 43.34411292 38.48885857 H 36.00599511 42.76746623 39.80846831 H 36.49931333 44.16040007 38.84854770 NAME = C12H10O2S2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H10O2S2/c1-7-10(13)8-5-3-4-6-9(8)14-11(7)12(15)16-2/h3-6H,1-2H3 # SMILES : CSC(=S)c1oc2ccccc2c(=O)c1C # Smarts: Unknown # Reference code: CURJUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.77683298 19.92415206 23.80136328 C 13.08014617 20.75442533 22.93809003 H 14.40938940 19.11474247 23.43804152 H 13.15423065 20.61046338 21.86082037 S 12.00576109 20.00510534 30.08688151 O 15.13919781 18.30207119 25.76098643 C 13.41743542 20.59108206 27.90428283 C 14.23583727 19.55915356 27.55570874 C 14.42065464 19.23564645 26.13292619 C 11.85522741 20.73319491 31.72708537 C 14.99198971 18.73452455 28.55171434 H 12.82792993 20.72968789 32.23268990 H 11.13780281 20.10766415 32.27024369 H 14.58162207 17.71598595 28.60533791 H 14.97854865 19.17187817 29.55487483 C 12.27533045 21.78635652 23.45131067 C 12.16913706 21.98587159 24.82036790 H 11.72848284 22.43914875 22.77136222 H 11.55379653 22.77888835 25.24232159 S 13.89557798 22.37122656 29.91944104 O 12.74018421 21.37665132 27.02056016 C 12.87971622 21.14015831 25.67818325 C 13.15478220 21.04308227 29.30421401 H 11.48812230 21.76326365 31.65201670 H 16.03266917 18.62906310 28.21839347 NAME = C15H18N2O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H18N2O2/c1-3-7-14(18)17(15(19)8-4-2)13-10-6-5-9-12(13)11-16/h5-6,9-10H,3-4,7-8H2,1-2H3 # SMILES : CCCC(=O)N(c1ccccc1C#N)C(=O)CCC # Smarts: Unknown # Reference code: AQASOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.95291202 33.66685434 37.57291280 H 22.88782821 33.26444198 37.15835416 H 21.14505736 33.18768791 37.00141063 C 21.83550130 33.31137865 39.05517782 H 22.65554810 33.75074622 39.64149870 H 21.86880260 32.22429675 39.20455389 H 20.89089899 33.67542115 39.48536492 O 22.17142913 34.71992861 34.99075047 C 21.67717897 37.88077470 36.63134537 C 22.71368555 38.47951037 37.37511296 C 22.40523457 39.39612701 38.39305739 H 23.21519575 39.84995682 38.96125561 C 21.07779822 39.71350528 38.66155776 H 20.84226547 40.42594347 39.45086590 C 20.05284227 39.12463237 37.91776920 H 19.01375651 39.38003884 38.12230807 C 20.35373640 38.21493411 36.90514772 H 19.56442119 37.75928947 36.30869173 C 22.03564144 35.55137757 35.86974112 H 20.97974378 35.60489198 37.74381626 H 22.72039334 35.67372546 37.89494022 C 22.23998093 37.56212657 34.31119570 C 22.73127735 36.71397489 33.16528779 H 21.95427661 35.97417036 32.91885468 H 23.57535641 36.10070972 33.51612861 C 23.11592652 37.54675494 31.94273079 H 23.89095405 38.27364423 32.22576287 H 22.25167137 38.14461935 31.62023420 C 23.61155051 36.67066494 30.79157487 H 22.84080447 35.95617629 30.46766142 H 24.49814327 36.08817088 31.08090152 H 23.88570269 37.28018654 29.92040953 C 24.07028572 38.13610294 37.09798487 N 21.99103046 36.94350837 35.58633617 O 22.06854328 38.76565084 34.22750740 N 25.17371260 37.83400755 36.87873871 NAME = C11H13NO6S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C11H13NO6S/c13-10(14)7-6-9(11(15)16)12-19(17,18)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m1/s1 # SMILES : OC(=O)[C@H](NS(=O)(=O)c1ccccc1)CCC(=O)O # Smarts: Unknown # Reference code: GOLGET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.07233988 28.21752770 34.45013224 C 28.82198834 25.70236984 31.08774481 C 28.78762533 26.70455962 32.22915076 C 29.73935008 27.87666415 32.01459732 C 29.68271811 28.86607107 33.19726431 H 27.58651222 24.64787593 32.12805682 H 27.75141446 27.06307555 32.34760662 H 29.02979029 26.18870792 33.17145402 H 29.48647511 28.40620745 31.08710210 H 28.65032799 29.23547220 33.28863633 S 29.06939929 28.35414590 35.77865000 O 27.75897409 27.91333105 35.34256699 O 29.78245496 27.70610878 36.85609492 O 30.10982845 30.86628948 31.96710700 C 30.59292826 30.06530168 32.94498216 H 30.76472331 31.58087427 31.84138981 C 28.95857640 30.10465219 36.13065390 C 27.81862065 30.81460240 35.74734752 C 27.76578880 32.19038715 35.97718638 C 28.84239862 32.84147987 36.58069567 C 30.04096621 30.74636982 36.74066770 H 26.98287421 30.28451128 35.29379697 H 26.87794768 32.75180444 35.68758976 H 28.79719792 33.91555060 36.75927182 O 29.47320998 25.81800073 30.07812445 H 30.76788760 27.50641010 31.89856236 H 31.04371591 28.42266014 34.70213434 O 31.63676347 30.26869445 33.52932522 C 29.97641658 32.11946697 36.96401656 H 30.81350731 32.62780856 37.44133560 H 30.91626099 30.17300058 37.04245093 NAME = C13H10N4O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H10N4O2/c1-7-9-3-13(5-14,6-15)4-10-8(2)12(19)17(11(7)18)16(9)10/h3-4H2,1-2H3 # SMILES : N#CC1(C#N)Cc2c(C)c(=O)n3n2c(C1)c(C)c3=O # Smarts: Unknown # Reference code: CYMUDO10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.33422864 29.27758678 31.46260440 N 34.98488854 28.17758901 31.59077092 N 38.36663823 33.84148455 31.33007620 C 37.82247975 34.62165025 32.42927180 C 37.00245954 33.66210974 33.20502916 C 37.04797260 32.46577636 32.55963822 N 37.90570890 32.55190495 31.46714770 C 37.63806747 32.00567497 30.21547495 C 37.99996915 32.88437239 29.24246652 C 38.45719464 34.12675219 29.90759872 O 38.02862073 35.80038756 32.61603881 O 38.83056979 35.17504852 29.42962997 C 37.97275893 32.74238597 27.76280094 C 36.37202356 31.14824820 32.72064263 C 36.99531323 30.66225828 30.24484131 C 35.84272805 30.64780236 31.32157613 C 34.75373063 31.53202718 30.87380266 H 38.99116022 32.75953159 27.34827201 H 37.43469393 33.58529180 27.30892599 H 37.48980770 31.80995027 27.44734541 H 37.06992445 30.38609795 33.09875613 H 35.53594540 31.21634335 33.42445528 H 36.58311253 30.39981871 29.26492960 H 37.71737832 29.88131796 30.52710918 C 36.28942896 34.05462454 34.44914034 H 37.00269450 34.30967124 35.24632607 H 35.68133356 34.95195361 34.27297487 H 35.63435905 33.25634273 34.81770344 NAME = C20H18N4(2):GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C20H18N4/c1-3-11-23-19(5-1)15-21-13-17-7-9-18(10-8-17)14-22-16-20-6-2-4-12-24-20/h1-12,15-16H,13-14H2/b21-15+,22-16+ # SMILES : c1ccc(nc1)/C=N/Cc1ccc(cc1)C/N=C/c1ccccn1 # Smarts: Unknown # Reference code: GOLJUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.68032175 31.90327907 6.17209893 H 17.44734299 31.10330496 5.46488916 N 18.49061646 31.57222954 7.18391789 C 18.80001696 32.53501372 8.07492519 C 18.31020610 33.84713093 7.98341595 H 18.59974322 34.57322513 8.74144974 N 19.21273313 32.40279004 17.35937965 N 20.10228452 32.91695858 10.06950426 C 19.61991350 33.20789528 18.26165377 C 19.69510412 32.11185335 9.16723015 H 19.33444496 34.27599319 18.29476697 H 19.98057262 31.04375543 9.13411696 C 18.34928065 32.93868097 16.31553253 C 20.96573698 32.38106764 11.11335139 H 18.08784642 33.99926638 16.49488540 H 21.22717121 31.32048223 10.93399851 H 17.41557876 32.35418889 16.32824879 H 21.89943888 32.96555971 11.10063514 C 19.00958247 32.79466359 14.96047852 C 20.30543516 32.52508502 12.46840539 C 18.99226725 31.57470976 14.27614400 C 20.32275038 33.74503885 13.15273991 H 18.47771193 30.71913974 14.71580786 H 20.83730570 34.60060887 12.71307605 C 19.68514139 33.87624206 14.38508533 C 19.62987624 31.44350655 13.04379858 H 19.71271193 34.83274149 14.91008025 H 19.60230570 30.48700712 12.51880366 N 20.82440116 33.74751911 20.24496602 C 20.51500069 32.78473493 19.35395872 C 21.00481161 31.47261774 19.44546794 H 20.71527450 30.74652353 18.68743415 C 17.46914379 34.17073311 6.92609277 H 17.06935131 35.17988288 6.82487649 H 16.48850752 33.38937588 5.15194780 C 21.84587395 31.14901559 20.50279111 H 22.24566648 30.13986584 20.60400737 H 22.82651022 31.93037285 22.27693606 C 22.17062783 32.13954540 21.43243625 C 21.63469590 33.41646961 21.25678496 H 21.86767464 34.21644374 21.96399474 NAME = C12H12N2S2(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12N2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2 # SMILES : Nc1ccccc1SSc1ccccc1N # Smarts: Unknown # Reference code: DADPDS02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 47.58933574 51.46000983 41.38075211 C 46.54044677 51.04827065 42.22610101 C 45.96399947 51.93067210 43.13205616 H 46.18708479 50.01724077 42.16850458 H 45.15471631 51.57906348 43.77268225 H 47.69163662 49.74541414 40.25874045 H 48.79710454 50.98359227 39.81337511 S 49.30780313 53.42004010 40.41721214 C 48.02835798 52.80884977 41.47244152 C 46.40961404 53.25335769 43.23217040 C 47.44107029 53.67974245 42.40138276 H 45.95993708 53.93936052 43.94807255 H 47.81501491 54.70151062 42.45609638 S 51.06326086 52.81408347 41.43120257 N 52.03679887 55.70719735 41.56592555 C 51.07217604 53.87536652 42.84463747 C 51.60071389 55.19246710 42.76464116 C 51.61121378 55.97196764 43.93789574 C 51.10557794 55.47291127 45.13245279 C 50.56993574 54.18219345 45.20432212 C 50.55636539 53.39524265 44.05696532 H 52.01603613 56.98473646 43.89775148 H 50.14304047 52.38746809 44.07681736 H 52.68006662 56.48778165 41.59604746 H 52.19784733 55.02925502 40.82604720 H 51.12769955 56.10340998 46.02181940 H 50.16848263 53.79767649 46.14044735 NAME = C13H8Br2N2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H8Br2N2/c14-11-5-1-9(2-6-11)13(17-16)10-3-7-12(15)8-4-10/h1-8H # SMILES : [N][N][C](c1ccc(cc1)Br)c1ccc(cc1)Br # Smarts: Unknown # Reference code: DADRIK01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 19.00643133 42.08419180 36.07619159 C 20.18420070 41.76368511 38.21028646 C 21.65097840 41.87475858 38.17674065 C 22.30214643 42.69477838 37.23700392 H 21.71881128 43.28912342 36.53321724 C 23.69072427 42.77782443 37.19122731 H 24.17768198 43.41977310 36.45963194 C 24.45024612 42.04349773 38.10114107 C 23.83321291 41.22123416 39.04337579 H 24.43226661 40.64021404 39.74209865 C 22.44433775 41.13391582 39.07277609 H 21.97177383 40.46844430 39.79374236 Br 26.35016981 42.16441956 38.05649200 C 19.34864615 41.48057449 39.38783355 C 18.11281829 40.81899542 39.26695617 H 17.76939253 40.47658874 38.29039989 C 17.31290648 40.57528713 40.37957838 H 16.36119855 40.05925667 40.26814766 C 17.74983993 40.98425659 41.63888364 C 18.96948515 41.64330659 41.78990407 H 19.29849457 41.97202930 42.77395481 C 19.75644027 41.89491903 40.66969266 H 20.69439281 42.43435776 40.79301836 Br 16.66966247 40.63946055 43.16874103 NAME = C10H11ClO2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H11ClO2/c1-13-9-5-2-6-7(11)3-4-8(12)10(6)9/h3-4,9,12H,2,5H2,1H3/t9-/m1/s1 # SMILES : CO[C@@H]1CCc2c1c(O)ccc2Cl # Smarts: Unknown # Reference code: DAGFUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.35645894 20.36159207 20.39719845 Cl 17.16928375 14.32286364 21.59317659 C 16.27652054 15.61239357 22.35916354 C 14.67333443 16.34016049 24.01430314 C 15.37342399 15.31464129 23.38148519 H 13.98355753 16.09786342 24.82560197 H 15.22898667 14.28124484 23.69172258 O 15.18799015 19.64101710 20.87048690 C 15.74251863 17.96233727 22.58500496 C 16.47299305 16.93512515 21.96977800 C 17.42534035 17.49937004 20.94883740 C 17.44503187 19.00467727 21.29137390 C 16.08381985 19.29556467 21.94045603 C 13.87040293 19.96979492 21.28277911 H 18.41679639 17.03118272 21.00486303 H 17.04686804 17.31850217 19.93052063 H 18.24082821 19.20921102 22.02127889 H 17.60476299 19.65239814 20.42158382 H 16.11263501 20.12652754 22.66746653 H 13.87363364 20.74076100 22.07318050 O 14.20470113 18.71295750 24.24328388 C 14.85478365 17.67410761 23.62480075 H 13.65297986 18.35267868 24.95544846 NAME = C16H11N3O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H11N3O2/c20-19(21)14-9-7-13(8-10-14)17-18-16-11-6-12-4-2-1-3-5-15(12)16/h1-11H/b18-17+ # SMILES : O=N(=O)c1ccc(cc1)[N][N]c1ccc2c1ccccc2 # Smarts: Unknown # Reference code: GORCOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.61173672 52.48313850 43.30318864 C 43.66077764 52.73896064 44.28080472 C 43.90340127 52.40155512 45.62546411 C 45.12969380 51.79868709 45.97922831 C 46.08299416 51.54147100 45.00880697 C 42.11292765 52.66829526 48.62726193 C 40.99432239 52.80604652 50.66082991 C 40.65466584 52.71089885 52.00618311 C 43.53097957 51.38636010 51.93606094 C 43.33816940 51.72847296 50.59480028 C 42.23903012 52.34945055 50.01179882 N 46.83124489 51.61012284 42.64976075 N 42.86720176 52.70959397 46.52194703 N 43.10708804 52.37413994 47.73583671 O 46.56899215 51.92523622 41.48447583 H 45.30874906 51.54322213 47.02118867 H 44.48015364 50.90098241 52.16923026 H 44.14485123 51.48383655 49.89983839 C 41.40008582 52.16596270 53.05897484 C 42.66924248 51.58275086 53.02170052 H 40.92570074 52.20164533 54.04107539 H 43.04498292 51.22688545 53.98360598 H 39.19605959 53.80271857 49.80659140 C 40.84534084 53.29518252 48.42602729 C 40.18201078 53.37538867 49.64075449 H 44.44473988 52.73472216 42.25867823 H 42.70805783 53.20431958 44.03159041 H 40.48279005 53.64447618 47.46401248 H 39.67511534 53.11594158 52.27456098 O 47.88668991 51.07961948 43.01205771 H 47.03681589 51.07847890 45.25193778 NAME = C14H22O3(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H22O3/c1-8(2)7-11(15)14(4)10-6-5-9(3)12(10)13(16)17-14/h9-12,15H,1,5-7H2,2-4H3/t9-,10-,11+,12+,14+/m1/s1 # SMILES : CC(=C)C[C@@H]([C@@]1(C)OC(=O)[C@@H]2[C@H]1CC[C@H]2C)O # Smarts: Unknown # Reference code: AQEWEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.88738057 45.71529665 52.01424433 C 49.41504625 47.27123944 49.88702766 C 49.39025397 45.94306327 49.18038772 H 49.31075187 45.10541787 49.89065544 H 50.32121941 45.78181426 48.61337088 H 48.54805369 45.87292788 48.48212869 O 49.27302979 47.46261626 52.94021994 H 49.10607632 46.97926895 53.76644653 C 48.51854806 48.23121921 49.63180160 H 47.72014553 48.08710242 48.90304588 H 48.54746109 49.18736488 50.15415855 C 51.96527723 44.95242485 54.74892000 C 53.11560979 44.83141571 53.75863077 H 53.99331060 45.31233304 54.21572377 C 53.43380853 43.36251177 53.35283517 H 52.67379759 42.71447613 53.81683450 C 54.80763248 42.87934093 53.80702574 H 54.99942963 41.85428592 53.46036922 H 54.88635339 42.88108727 54.90228407 H 55.60633223 43.52186860 53.40598786 C 53.22545883 43.35695265 51.82385750 H 52.94131920 42.36651492 51.44405859 H 54.16452595 43.64097660 51.32005223 C 52.15729135 44.42683257 51.57758307 H 51.17388709 44.03648973 51.88261925 H 52.07381082 44.73023626 50.52665438 C 52.60274611 45.57459004 52.50854908 H 53.40264958 46.14522082 52.01672216 C 51.54601003 46.55543687 53.07688926 C 52.16803995 47.89150888 53.47994299 H 52.99569012 47.73974322 54.18480008 C 50.51264050 47.47394256 50.90534710 H 51.47206672 47.14132411 50.47723877 O 51.07505234 45.89682619 54.31207972 O 51.78711414 44.33152581 55.76813910 H 51.41757427 48.53267303 53.95570446 H 52.56502800 48.41522397 52.60065647 H 50.61201824 48.54270780 51.13873788 NAME = C14H11Br2N:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H11Br2N/c1-2-17-13-5-3-9(15)7-11(13)12-8-10(16)4-6-14(12)17/h3-8H,2H2,1H3 # SMILES : CCn1c2ccc(cc2c2c1ccc(c2)Br)Br # Smarts: Unknown # Reference code: DATJOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 24.79791035 17.21787592 26.05045822 C 25.08759617 21.30529249 22.43118280 C 24.37103556 21.02199669 21.26306493 H 23.84223256 20.07864052 21.13942636 C 26.13720891 21.40620846 24.47127657 C 25.32155496 20.57557319 23.65301381 C 24.91749129 19.31819260 24.11554810 H 24.29600855 18.66482969 23.50586294 C 25.33159298 18.92583388 25.38233363 C 26.12908037 19.74606516 26.19583730 H 26.42459414 19.39934075 27.18385928 C 26.53877588 20.99934417 25.74668076 H 27.15103109 21.63242288 26.38762856 N 26.41522809 22.58238829 23.79090622 C 25.77183327 22.54594645 22.56278169 C 24.35078360 21.98442790 20.26133432 C 25.01762954 23.21286225 20.39096609 H 24.96933222 23.93905245 19.58223846 C 25.73500569 23.50659778 21.54827670 H 26.24302636 24.46542887 21.64359768 C 27.15291413 23.71401500 24.32546323 C 26.26871565 24.70389018 25.08493861 H 25.48890209 25.11415079 24.43061234 H 26.86970016 25.53900381 25.46864835 H 25.77611009 24.21594161 25.93571549 H 27.66252293 24.20956903 23.48734103 H 27.94655855 23.32103428 24.97616570 NAME = C8H8Cl2O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H8Cl2O2/c9-6-2-1-3(4(2)8(11)12)7(10)5(1)6/h1-7H,(H,11,12)/t1-,2+,3-,4+,5+,6+,7- # SMILES : OC(=O)[C@@H]1[C@@H]2[C@@H](Cl)[C@H]3[C@@H]2[C@@H]1[C@@H]3Cl # Smarts: Unknown # Reference code: LUDFIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.48813080 37.52709924 36.53166169 Cl 30.12492832 40.10292803 35.39072912 C 27.74697016 39.06210027 36.30408317 H 27.30037675 39.71603278 35.55128505 C 28.14243671 37.55541493 36.09866482 H 28.03282970 36.97497616 35.18192105 C 29.13157584 37.77950845 39.48104436 O 28.30410146 37.21327776 40.40503093 H 28.51791245 37.63816359 41.25886132 O 29.93753815 38.64305756 39.75820748 C 27.46820106 37.23209615 37.48357240 H 26.79633540 36.39692720 37.69512470 C 28.89084568 37.19630029 38.11162700 H 29.20530325 36.14193117 38.13876552 C 29.49616803 37.85639657 36.85030003 C 29.19643595 39.36646863 36.74686239 H 29.37314002 40.00162011 37.62087916 C 26.85895715 38.64874996 37.50169216 H 26.90943945 39.23758754 38.42638706 NAME = C10H8O3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3 # SMILES : COc1ccc2c(c1)ccc(=O)o2 # Smarts: Unknown # Reference code: DAXBIN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.74485012 40.33750000 38.70768181 C 39.83470901 40.33750000 40.10956777 O 38.79930118 40.33750000 40.73822572 C 43.25452516 40.33750000 37.56609251 C 43.06032883 40.33750000 36.18524517 C 41.75159227 40.33750000 35.66799391 C 40.65522926 40.33750000 36.52779782 O 44.19438196 40.33750000 35.42204673 C 44.04528177 40.33750000 34.00552605 H 41.57688569 40.33750000 34.59454249 H 45.06198889 40.33750000 33.60098596 H 43.51526929 41.23684860 33.65317625 H 43.51526929 39.43815140 33.65317625 C 41.18145488 40.33750000 40.66188818 C 42.28306058 40.33750000 39.87260742 C 42.15926665 40.33750000 38.44137934 C 40.85334866 40.33750000 37.90546275 H 41.24212949 40.33750000 41.74793627 H 43.28133082 40.33750000 40.31451462 H 44.27121652 40.33750000 37.95868722 NAME = C6H17NO2P2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C6H17NO2P2/c1-10(2,8)5-7-6-11(3,4)9/h7H,5-6H2,1-4H3 # SMILES : CP(=O)(CNCP(=O)(C)C)C # Smarts: Unknown # Reference code: DAYGIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 21.43620102 20.98353572 28.06574449 N 21.16581948 21.95394455 25.56556562 H 22.18839123 21.91029427 25.55391616 C 20.65239199 21.93877910 24.20432394 H 20.82685864 20.98381068 23.66206630 H 19.56381055 22.11330677 24.21433867 C 20.63256511 20.89595255 26.41003340 H 19.54389527 21.02507411 26.52719784 H 20.80104736 19.86990549 26.01590389 C 20.73606527 23.13778945 21.57540791 H 21.04838908 22.18801734 21.12453822 H 19.63979518 23.18715159 21.60702140 C 20.79895112 22.51242499 28.82185005 H 21.11461477 23.35955807 28.20193209 H 19.70411891 22.50413767 28.89907782 H 21.23650075 22.61740908 29.82212180 C 20.67237152 19.62065612 29.00351238 H 20.97637423 18.66620925 28.55684089 H 21.04379272 19.65584386 30.03524227 H 19.57683144 19.69108170 29.01085652 C 20.82277504 24.82874805 23.92978116 H 21.11994161 24.88541766 24.98338317 H 21.26999626 25.66937454 23.38539444 H 19.72908812 24.88332956 23.85515894 H 21.11714926 23.95901153 20.95570582 O 22.96311085 23.16963695 23.26594233 O 22.92736438 20.91989547 27.98078269 NAME = C19H15N3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H15N3/c1-14-18-17(22(21-14)16-10-6-3-7-11-16)12-13-20-19(18)15-8-4-2-5-9-15/h2-13H,1H3 # SMILES : Cc1nn(c2c1c(ncc2)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: AQILER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.56168137 38.05837871 31.68985185 H 24.08070355 42.09297151 29.50902745 H 25.12802099 39.94441482 29.32769680 H 23.13444848 38.49907741 29.61924954 H 22.68673557 37.42127937 31.81874460 C 24.49643827 42.72952363 30.30168256 H 24.08126772 43.73683162 30.18670588 H 24.16089835 42.30731777 31.25736474 C 26.98799398 41.84231135 30.61751908 C 27.01957667 40.54728937 31.19339103 N 28.17066027 40.01434006 31.61985901 C 29.32064076 40.69997184 31.44538905 C 29.43019185 41.93477268 30.82303861 C 25.81061615 39.70603430 31.36130601 C 24.92332296 39.49018090 30.29710535 H 30.21774201 40.21040252 31.83071485 C 24.44780430 38.25720850 32.75176521 C 25.57014841 39.06553518 32.58608516 H 24.26440220 37.77609209 33.71260417 H 26.27610600 39.21215072 33.40248761 N 27.91451065 43.74129476 29.88269152 N 26.55713464 43.92032253 29.81162506 C 25.98550421 42.80256733 30.23661114 C 28.22336638 42.51063677 30.40536440 C 28.77622526 44.80234078 29.51711421 C 30.00543467 44.53938196 28.90070735 C 30.84464772 45.59859750 28.55717258 C 30.45798142 46.91649857 28.80351589 C 29.21860506 47.17134742 29.39567770 C 28.37741619 46.12253322 29.75783083 H 30.39376117 42.42612708 30.71347820 H 30.28937549 43.51615805 28.66206479 H 31.79954567 45.38873095 28.07581225 H 31.11449470 47.74101160 28.52792068 H 28.90475340 48.19764254 29.58526197 H 27.40975923 46.30557823 30.21951163 NAME = C12H8S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H # SMILES : c1ccc2c(c1)sc1c2cccc1 # Smarts: Unknown # Reference code: DBZTHP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.29809380 32.51468505 30.38698812 C 30.54516862 32.53436277 31.62388747 C 29.02429646 31.80872980 33.35781043 H 28.32542030 31.07172935 33.75208487 C 30.17904468 33.93261479 33.61111545 C 31.32361855 31.54242781 29.37483593 H 30.71259534 30.64395773 29.46542668 C 29.64425636 31.58630995 32.13372739 H 29.43136597 30.67750847 31.57019403 H 30.38421799 34.83764014 34.18191616 C 29.29033995 32.97568735 34.09238788 H 28.79654443 33.13643822 35.05040988 S 31.94479762 34.76917565 31.59259681 C 32.10349139 33.67111619 30.23958992 C 32.12914420 31.72752916 28.25720296 H 32.14768220 30.97184246 27.47257539 C 32.91485148 33.86092612 29.11734398 H 33.52934840 34.75493829 29.01677399 C 32.92046550 32.88062476 28.12933291 H 33.54710333 33.01199647 27.24754641 NAME = C3H4Cl2O:GW5000.v0 # Number of atoms: 10 # Common name: Unknown # InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2 # SMILES : ClCC(=O)CCl # Smarts: Unknown # Reference code: DCACON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 16.59650359 33.28997575 26.14546762 C 12.53697123 33.73729314 25.51615576 C 14.01929643 34.11907039 25.57449144 C 14.84675416 33.08190673 26.34000223 H 12.18372462 33.40864365 26.50286028 H 12.42447333 32.89016414 24.82369537 H 14.57945427 32.06472318 26.02331041 O 14.47925101 35.11572767 25.07776366 H 14.60860901 33.17020688 27.41017509 NAME = C10H12O6:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h11-12H,3-4H2,1-2H3 # SMILES : COC(=O)C1=C(O)CC(=C(C1)O)C(=O)OC # Smarts: Unknown # Reference code: DCHEXC02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.11063060 14.09229546 11.67830793 O 22.97644477 15.08487904 9.83039919 O 23.00501297 14.79400566 13.94314192 H 22.46827428 14.32367332 13.22034977 C 23.81579742 15.74635146 11.91994036 C 23.80806192 15.63241098 13.28870268 C 24.73183885 16.70041743 11.20378510 H 24.16071402 17.41162062 10.58288960 H 24.04441981 16.96095266 14.90910305 C 22.90294694 14.90890271 11.17125653 C 22.08378034 14.26941284 9.04598170 H 22.28893139 13.20416626 9.20817349 H 21.03896223 14.47619016 9.30812502 O 27.31339003 19.03729751 13.71687085 O 26.44757593 18.04471385 15.56477959 O 26.41900767 18.33558730 11.45203686 H 26.95574635 18.80591965 12.17482901 C 25.60822325 17.38324146 13.47523842 C 25.61595875 17.49718195 12.10647610 C 24.69218184 16.42917547 14.19139368 H 25.26330669 15.71797226 14.81228913 H 25.37960092 16.16864021 10.48607576 C 26.52107373 18.22069023 14.22392225 C 27.34024037 18.86018004 16.34919708 H 27.13508929 19.92542662 16.18700534 H 28.38505848 18.65340275 16.08705371 H 27.14280002 18.58454206 17.38858814 NAME = C25H33N2PSi2:GW5000.v0 # Number of atoms: 63 # Common name: Unknown # InChI=1S/C25H33N2PSi2/c1-29(2,3)27(30(4,5)6)25(22-16-10-7-11-17-22)26-28(23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21H,1-6H3/b26-25- # SMILES : C[Si](N([Si](C)(C)C)/C(=N\P(c1ccccc1)c1ccccc1)/c1ccccc1)(C)C # Smarts: Unknown # Reference code: ARERAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.27544397 22.96727562 28.70337031 C 16.87131684 23.09356278 31.87012449 H 16.36550746 22.92396290 30.91080715 H 16.70604912 22.19932564 32.48901901 C 19.44990372 21.81414059 30.90041156 H 20.54543476 21.86570918 30.87524976 H 19.16389700 20.93785162 31.50109497 H 19.07923431 21.65370353 29.88045190 H 21.29360710 22.72823456 28.75037011 H 19.17105795 22.72156393 34.02389920 P 22.15613569 24.46434157 30.91414076 Si 18.08440885 25.28719478 29.28551359 Si 18.73141871 23.36178098 31.69026422 N 21.16003179 25.77381906 31.39287955 N 19.01206827 24.85433644 30.75085617 C 19.87938984 25.84274271 31.29163922 C 19.25344925 27.09602088 31.81497661 C 19.95710139 28.30849120 31.73674558 H 20.93804233 28.30732531 31.26334790 C 19.40680863 29.48142666 32.24498751 H 19.95724834 30.41880442 32.16287849 C 18.15040997 29.45939849 32.85782848 H 17.72065911 30.37713930 33.25929795 C 17.44733298 28.25738165 32.95049935 H 16.47069652 28.23074699 33.43396546 C 17.98961827 27.08662077 32.42167362 H 17.43424094 26.15293511 32.48933776 C 16.36418555 25.97121365 29.64226195 H 15.76108255 25.29879213 30.26494663 H 16.41338146 26.94764349 30.14032064 H 15.83287859 26.10849519 28.68841792 C 17.87884088 23.74771395 28.22228525 H 17.35981681 24.03772261 27.29698479 C 19.03515877 26.58764206 28.32540337 H 20.04010660 26.24798541 28.05212601 H 18.48702129 26.81014755 27.39839264 H 19.12819748 27.52587722 28.88763318 H 16.37938867 23.93917950 32.36909247 C 19.45598321 23.58681887 33.40803890 H 20.55163551 23.63805698 33.38829139 H 19.07738173 24.49109354 33.90282753 C 22.19922604 24.65685930 29.07619710 C 22.71925697 25.80500957 28.45851143 C 22.71743473 25.92072056 27.06957609 H 23.12373204 26.81674894 26.59956665 C 22.19509543 24.89187282 26.27993825 H 22.19427305 24.98398326 25.19379029 C 21.68109323 23.74499878 26.88534732 H 21.27824031 22.93706837 26.27388254 C 21.68693501 23.62766665 28.27736064 H 23.13171390 26.60640259 29.07176391 C 23.79196238 25.18145919 31.34792274 C 23.93240728 26.32546660 32.14281040 H 23.03575381 26.85018974 32.47145430 C 25.20326839 26.78413507 32.49856450 H 25.30036977 27.67801796 33.11601435 C 26.34437730 26.10747482 32.06669857 H 27.33492019 26.46768673 32.34489497 C 26.21038950 24.96038919 31.27855791 H 27.09674007 24.42430876 30.93804468 C 24.94398988 24.49693602 30.92933054 H 24.84851270 23.59833384 30.31600404 NAME = C12F10:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C12F10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16 # SMILES : Fc1c(c2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: DECFDP02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 51.91487145 51.54180107 50.03312590 F 49.40220054 54.98579811 48.02166156 F 51.23979198 55.16882326 46.00863114 C 52.73473437 52.50228020 48.02332399 C 51.77596863 52.43538731 49.04159807 C 50.65495705 53.26376861 49.05295674 C 50.47330337 54.18755255 48.02223008 C 51.41114403 54.27713292 46.99207156 C 52.52541700 53.43977815 47.00453779 F 49.75097792 53.17352445 50.03596628 F 57.25379946 49.13420188 48.02166156 F 55.41620802 48.95117674 46.00863114 C 53.92126563 51.61771980 48.02332399 C 54.88003137 51.68461269 49.04159807 C 56.00104295 50.85623139 49.05295674 C 56.18269662 49.93244744 48.02223009 C 55.24485597 49.84286708 46.99207156 C 54.13058300 50.68022185 47.00453779 F 56.90502208 50.94647555 50.03596629 F 53.42208791 53.56164670 46.01355288 F 54.74112854 52.57819893 50.03312590 NAME = C10H11N5O(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H11N5O/c1-14(2)9-11-10(16)15(13-12-9)8-6-4-3-5-7-8/h3-7H,1-2H3 # SMILES : CN(c1n[n]n(c(=O)[n]1)c1ccccc1)C # Smarts: Unknown # Reference code: DEFTUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.31831157 42.46375211 49.04999884 H 44.50601296 42.81371422 49.70489319 H 45.81684628 41.60785043 49.51017266 H 44.88063564 42.16485203 48.08574470 H 44.99018399 45.18335597 48.84833698 C 45.78559980 44.74565785 48.22605196 H 45.36056429 44.51364170 47.23787892 H 46.59669351 45.46639295 48.11344972 N 50.10538894 43.24790914 49.85273387 N 49.63699748 44.37375984 49.29671971 N 48.40206785 44.47128184 48.98018305 C 47.57596591 43.37178468 49.23178745 N 47.95826920 42.24025452 49.80098305 C 49.25683979 42.09451084 50.16717569 O 49.74135064 41.12450207 50.71893447 C 51.48930709 43.29379424 50.21569918 C 51.99835407 44.46546871 50.78402737 C 53.35009286 44.53897947 51.11250467 C 54.18928213 43.44726374 50.88388834 C 53.67030366 42.28047706 50.31942920 C 52.32128605 42.19471801 49.98125294 H 55.24471583 43.50405230 51.14877689 H 54.32006001 41.42499209 50.13746619 H 51.91383110 41.28502747 49.54957013 H 51.33248640 45.30783401 50.96046423 H 53.74536352 45.45176613 51.55736181 NAME = C12H8N2O4S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H8N2O4S/c15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h1-8H # SMILES : O=N(=O)c1ccccc1Sc1ccccc1N(=O)=O # Smarts: Unknown # Reference code: DEKDIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.87940922 5.97730895 23.73096777 C 27.85526268 6.52820841 24.57001615 H 24.97058781 6.34527104 22.76741188 H 27.00410137 4.97882167 23.31537904 H 28.75512987 5.96175314 24.80854667 S 26.40810550 10.24588367 25.42361083 O 27.39267566 12.63842372 26.11673991 O 24.50868711 10.00466900 23.55185350 O 23.42768338 8.13785452 23.16393549 N 28.15682581 12.27795583 27.02065813 N 24.42487587 8.77058883 23.51905365 C 27.04952517 10.03416778 27.06922457 C 27.82316856 11.02539637 27.70660098 C 28.29708550 10.87298498 29.01211606 C 27.97778828 9.73291947 29.73415215 C 27.18757653 8.74425555 29.13592319 C 26.73457135 8.89317130 27.83194335 C 26.56550014 8.58657890 24.80232861 C 25.61312251 8.01724978 23.93272998 C 27.69982618 7.80473764 25.09354080 H 28.90446949 11.67144491 29.43287567 H 28.32804404 9.61907596 30.75862898 H 26.90921392 7.85237547 29.69678295 H 26.11599944 8.11649352 27.38609064 H 28.47242851 8.21833845 25.73902965 O 29.16331390 12.89121451 27.38360852 NAME = C10H12N2S4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H12N2S4/c11-7-9-10(8-12)16-6-4-14-2-1-13-3-5-15-9/h1-6H2/b10-9- # SMILES : N#C/C/1=C(\C#N)/SCCSCCSCCS1 # Smarts: Unknown # Reference code: DEKFIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 133, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.89646586 35.04968783 36.14496018 N 15.60644699 34.73371034 34.63260755 N 18.91943953 34.46968841 37.15795440 C 17.83644802 35.94205041 34.14017065 C 18.93754718 35.82821209 34.96115340 C 21.05148938 37.17741276 36.14644117 H 22.06186241 37.54626697 35.92505868 H 21.14443469 36.31010091 36.81671974 C 20.19711447 38.26854790 36.78945489 H 19.15504636 37.94139600 36.90468846 C 19.04708359 39.88121469 34.66512318 H 19.31230390 39.10992859 33.93532686 H 19.19730244 40.85848307 34.18495239 C 17.59956131 39.73599443 35.12092519 H 17.40560940 38.74482515 35.55040978 H 17.36322836 40.48367178 35.88876822 C 15.61528330 38.35196431 33.54733777 H 14.57028118 38.57277519 33.28293608 H 15.58281964 37.85157486 34.52361787 C 16.17725292 37.43222468 32.46265026 H 15.54198963 36.54182673 32.34729540 H 16.21008479 37.94811720 31.49325168 S 17.91077142 36.89726965 32.67034529 S 20.46097188 36.58279603 34.52057794 S 20.26502766 39.92505070 36.03164139 S 16.40647387 39.98161075 33.74404389 H 20.57546741 38.43601482 37.80906349 NAME = C13H10ClNO3S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H10ClNO3S/c14-19(17,18)10-3-4-11-9(7-10)2-1-8-5-6-15-13(16)12(8)11/h1-4,7H,5-6H2,(H,15,16) # SMILES : O=C1NCCc2c1c1ccc(cc1cc2)S(=O)(=O)Cl # Smarts: Unknown # Reference code: DEVXAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 38.67184848 40.46898181 39.42539372 O 45.20083894 39.67859283 41.36854127 O 38.96621763 41.51392237 38.47505259 O 37.46602663 40.47651103 40.21843105 N 45.77454667 39.85989482 43.54767166 H 46.72308280 40.01030745 43.22069533 C 44.84798070 39.71389855 42.54946883 C 43.42260534 39.57229623 43.01265879 C 43.18322284 39.18864166 44.33412450 C 44.33716679 38.99523215 45.28463037 H 43.99921042 39.12974040 46.32086848 H 44.71627703 37.96227589 45.20011065 C 45.45695975 39.97396311 44.96106659 H 46.35905866 39.74541036 45.54258517 H 45.14720104 41.00330077 45.21864270 C 41.86365512 38.96161225 44.78801173 H 41.70633244 38.64885190 45.82093059 C 40.79140179 39.13687200 43.94891485 H 39.77444241 38.96444768 44.30286850 C 40.98811592 39.55822843 42.61069795 C 42.32007362 39.78201433 42.11826147 C 39.87605800 39.76260237 41.75914479 H 38.86657027 39.59206805 42.13048643 C 40.08213158 40.19067644 40.46776275 C 41.37782535 40.43115681 39.96115680 H 41.50357174 40.78207292 38.93864663 C 42.46958634 40.22702885 40.77382501 H 43.47265903 40.39235952 40.39235743 NAME = C8H16N2O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3 # SMILES : CN(C(=O)CCC(=O)N(C)C)C # Smarts: Unknown # Reference code: DEWGOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 20.80933829 19.88822938 18.91446297 C 20.71436108 20.14442818 20.26315804 C 19.87732746 19.17694781 21.09677082 H 18.84825777 19.13154892 20.71162222 H 20.26620393 18.15287703 20.99934216 C 20.17877323 18.77721768 18.22691735 H 19.48966160 19.14369116 17.44860461 H 20.93649571 18.14562027 17.73520351 H 19.61051941 18.15175139 18.91794014 C 21.59360337 20.78062389 18.07838322 H 20.96356954 21.23296577 17.29636509 H 22.01086737 21.56828484 18.71169350 H 22.41230291 20.23190211 17.58676787 O 18.45438873 17.64346550 22.88344310 N 18.92496060 18.86797063 24.74737798 C 19.01993767 18.61177193 23.39868288 C 19.85697147 19.57925217 22.56507014 H 20.88604116 19.62465106 22.95021876 H 19.46809501 20.60332296 22.66249877 C 19.55552569 19.97898231 25.43492361 H 20.24463732 19.61250885 26.21323633 H 18.79780320 20.61057971 25.92663745 H 20.12377950 20.60444862 24.74390081 C 18.14069554 17.97557611 25.58345773 H 18.77072937 17.52323422 26.36547586 H 17.72343152 17.18791517 24.95014745 H 17.32199601 18.52429789 26.07507309 NAME = C10H11N5O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H11N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h1-2,4-7,16H,3H2,(H2,11,12,13)/t6-,7+/m0/s1 # SMILES : N[C]1N=C[N]c2c1ncn2[C@@H]1O[C@@H](C=C1)CO # Smarts: Unknown # Reference code: DHOADS01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.95704353 29.67342141 33.72109370 C 17.92328670 30.06543121 34.46654286 C 18.36172745 30.29427343 35.87927374 C 17.70456308 29.37238745 36.91193894 O 19.79016639 30.05812103 35.85961259 O 18.23474157 29.57728689 38.21217431 H 18.95363913 29.42247795 32.66325645 H 16.89786546 30.20275197 34.13012235 H 18.21145608 31.34090162 36.19932345 H 17.82499375 28.32186958 36.58809729 H 16.62818375 29.58978020 36.97135146 H 19.19859587 29.47246204 38.13971039 C 22.14899505 26.54049615 34.81854493 C 23.44005010 25.97353102 34.87529174 C 20.08004783 27.03631976 34.77525059 N 24.50888653 26.78805824 34.78286431 N 23.64559907 24.64049748 35.00065852 N 20.87800656 25.99659570 34.88717165 H 24.59085751 24.30934033 35.13969547 H 22.86393119 24.02625784 35.18194753 C 24.29993351 28.10641182 34.63266749 C 22.09893573 27.93167014 34.66437402 C 20.19649618 29.59113357 34.56817004 N 23.13686984 28.76900020 34.56209495 N 20.74917604 28.24078945 34.63283467 H 25.20240610 28.71734355 34.56011004 H 21.03313462 30.21573624 34.21650375 NAME = C18H12N2O(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C18H12N2O/c19-12-17(13-6-2-1-3-7-13)15-10-11-18(20-21)16-9-5-4-8-14(15)16/h1-11,21H/b17-15-,20-18+ # SMILES : O/N=C/1\C=C[C](c2c1cccc2)[C](c1ccccc1)C#N # Smarts: Unknown # Reference code: AROFIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 50.45438409 50.00541174 45.94327804 H 53.07590259 50.64343948 45.61921473 H 50.57697002 48.73323569 44.59557140 C 50.42870752 51.68245104 47.61862841 C 51.15274936 50.88177923 46.62077513 C 52.62158766 52.53317694 48.45955578 C 49.02339044 51.67265191 47.65933702 C 52.55928708 51.14030525 46.43648323 C 51.15174091 52.52743812 48.50123828 C 53.23909265 51.93992227 47.29476150 C 48.33033939 52.50870474 48.52039897 C 52.32887639 52.44683180 51.62211827 C 52.02471820 52.72510498 52.95079529 H 54.31248915 52.07658023 47.16277704 H 47.24071122 52.49225542 48.53553874 H 48.49180927 51.00985294 46.97946504 H 51.98368920 51.52007713 51.16556581 H 51.43996087 52.01070073 53.52995905 C 50.41991902 53.40935550 49.32436093 C 53.08866763 53.35252771 50.86015594 C 53.44965285 53.03995198 49.45687008 C 49.03444561 53.40192716 49.33813336 C 52.47532767 53.90736814 53.54467402 C 53.56493066 54.52206623 51.47529851 C 53.24939702 54.80173844 52.80350318 H 50.94972739 54.12065037 49.95167763 H 54.17915549 55.21671736 50.90227867 H 48.49803290 54.10012292 49.98004232 H 52.23506589 54.12297432 54.58547191 H 53.61559077 55.71971015 53.26263485 C 54.83295721 53.22292602 49.16953416 N 55.96942931 53.41286020 48.97548620 NAME = C11H8F3N3O:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H8F3N3O/c12-11(13,14)9-7(16-10(15)17-9)8(18)6-4-2-1-3-5-6/h1-5H,(H3,15,16,17) # SMILES : O=C(c1[nH]c(nc1C(F)(F)F)N)c1ccccc1 # Smarts: Unknown # Reference code: DIYPUX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.68748235 25.22524742 18.93984238 H 11.42445897 23.56177420 19.48942529 H 11.85397048 25.86261967 18.64463579 N 16.95267415 20.82357033 21.16956294 C 16.85555033 20.11286546 22.31870324 N 15.88494976 20.57931638 23.10190655 C 15.34705007 21.63172571 22.41796328 C 15.97595061 21.81481035 21.18392430 N 17.69828937 19.08601351 22.66377521 C 14.25437412 22.42247388 23.08509259 C 15.99144560 22.73370628 20.03824429 O 17.00362029 22.74258802 19.32173456 C 13.50863291 23.12694943 19.81200722 F 13.01187638 21.94535863 22.76836637 F 14.36235235 22.36372447 24.42901342 H 17.65292333 20.79255157 20.43256983 H 18.05628622 18.50790581 21.91191073 H 17.36846177 18.55640184 23.46384772 H 13.31607724 22.12011716 20.17963886 C 14.82526723 23.59639600 19.71205272 C 13.99964059 25.69658004 18.83320199 C 15.06482818 24.88113299 19.20150711 F 14.27901540 23.73200093 22.73201642 H 14.18953469 26.70195801 18.45777534 H 16.09389203 25.22553699 19.10632771 NAME = C6H12N2O3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C6H12N2O3/c1-3(5(7)9)11-4(2)6(8)10/h3-4H,1-2H3,(H2,7,9)(H2,8,10)/t3-,4-/m0/s1 # SMILES : C[C@@H](C(=O)N)O[C@H](C(=O)N)C # Smarts: Unknown # Reference code: DLACAM10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.24507751 49.00887587 44.43306245 H 27.01732259 44.38563285 44.56329222 N 26.38095276 48.28443240 45.12627423 O 27.28360503 46.83763577 43.60355802 C 27.25545734 46.29645447 48.30704433 C 27.13325710 46.08788556 45.88855652 C 26.27423268 45.95186955 49.44292051 C 28.16191505 47.45975105 48.69469462 C 26.57633402 44.71986124 45.50925723 H 27.86011407 45.38366195 48.16147948 H 28.22669115 46.02060986 46.02981508 H 24.72402377 45.99735407 48.09302785 H 26.12744686 48.43102143 46.09546428 H 24.27872862 45.59635051 49.75203553 H 27.56989975 48.37566058 48.82297868 H 25.48673931 44.77510414 45.38437262 H 28.66947225 47.23946115 49.64067268 H 28.91757489 47.63652724 47.91838002 H 26.80290802 43.98022118 46.28805564 N 24.97581740 45.84348376 49.06152092 O 26.52963694 46.58090639 47.09781152 O 26.67630195 45.77941603 50.58827125 NAME = C9H10O2:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11) # SMILES : OC(=O)c1cccc(c1C)C # Smarts: Unknown # Reference code: DMBZAC01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.63952490 8.36649370 9.90184308 C 6.94295391 8.89065920 10.07809990 C 7.47827359 8.93022522 11.38664158 C 6.72345495 8.44788305 12.46096828 C 5.44992762 7.91402879 12.27544417 C 4.91254192 7.86952677 10.99720228 C 4.97416599 8.37381918 8.57022430 C 7.78158330 9.38705556 8.93067225 C 8.85085225 9.49363123 11.65083807 O 3.97834656 7.43675305 8.47936649 O 5.22270037 9.11675406 7.63705158 H 7.14919627 8.49232984 13.46482167 H 4.87977353 7.53998566 13.12522681 H 3.91725024 7.46439278 10.83080654 H 7.47685410 8.95587384 7.97481019 H 7.68865151 10.47892622 8.82147723 H 8.84279179 9.16756918 9.10007698 H 9.06149375 9.50907084 12.72662139 H 9.63961525 8.89829292 11.16680876 H 8.95222649 10.52096453 11.27271352 NAME = C8H16N2S2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C8H16N2S2/c1-5(2)9-7(11)8(12)10-6(3)4/h5-6H,1-4H3,(H,9,11)(H,10,12) # SMILES : CC(NC(=S)C(=S)NC(C)C)C # Smarts: Unknown # Reference code: DMOXAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.46726615 15.22288664 21.15213346 C 27.40571325 15.54848487 21.88121569 C 28.53755097 14.16638282 20.14875577 C 28.96841774 12.84135261 20.79068005 C 29.46932305 14.60819494 19.02096033 H 30.49469869 14.76292394 19.38839307 H 29.12277475 15.54298030 18.56229397 H 29.50902480 13.83729395 18.24125631 H 29.29918735 15.79859917 21.37310457 H 27.51130782 14.05111646 19.76641800 H 29.98028971 12.92064259 21.21195529 H 28.27580321 12.55763627 21.59237046 H 28.97039446 12.04072094 20.03923654 S 29.19221701 17.44249859 22.92689027 N 26.62746619 17.03711336 23.57437950 C 27.68901909 16.71151513 22.84529727 C 26.55718138 18.09361718 24.57775720 C 26.12631461 19.41864739 23.93583291 C 25.62540929 17.65180506 25.70555263 H 24.60003366 17.49707606 25.33811989 H 25.97195760 16.71701970 26.16421899 H 25.58570755 18.42270605 26.48525666 H 25.79554499 16.46140083 23.35340839 H 27.58342453 18.20888354 24.96009496 H 25.11444264 19.33935741 23.51455768 H 26.81892914 19.70236373 23.13414250 H 26.12433788 20.21927906 24.68727643 NAME = C8H10O4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H10O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H,1-2H3/b5-3+,6-4+ # SMILES : COC(=O)/C=C/C=C/C(=O)OC # Smarts: Unknown # Reference code: DMTTMC02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.21605717 9.62948459 13.17336028 H 4.91713628 10.27383554 14.00974133 H 5.81961183 10.21812229 12.47102805 H 4.33696951 9.21476047 12.67286063 O 11.10498351 4.10654752 16.81979760 C 9.65656684 6.43629064 15.88580812 C 10.82357039 6.48162264 16.56505857 C 11.49721047 5.24464300 17.00520243 H 9.22643318 5.45370679 15.67206528 H 7.30503627 6.61272606 14.50707633 O 7.50504742 9.93516148 14.49736765 C 8.95346410 7.60541837 15.43135712 C 7.78646054 7.56008637 14.75210667 C 7.11282046 8.79706601 14.31196281 H 9.38359775 8.58800222 15.64509996 H 11.30499466 7.42898295 16.81008891 O 12.65045595 5.54961070 17.66650671 C 13.39397376 4.41222442 18.14380496 H 13.69289465 3.76787347 17.30742391 H 12.79041911 3.82358671 18.84613719 H 14.27306142 4.82694854 18.64430461 NAME = C8Cl2N8S3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8Cl2N8S3/c9-5(7-13-3(1-11)15-19-7)17-21-18-6(10)8-14-4(2-12)16-20-8/b17-5-,18-6- # SMILES : N#Cc1nsc(n1)/C(=N/S/N=C(/c1snc(n1)C#N)\Cl)/Cl # Smarts: Unknown # Reference code: DOCFIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 179, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.50220650 34.97414527 26.18218514 N 25.15027750 34.39200315 25.13172429 C 23.18607498 35.51025841 26.00554900 N 22.11759730 35.94521643 25.86133834 Cl 26.94304138 33.01769199 23.07566203 S 29.63382425 32.20311419 24.44968517 N 28.44574570 32.97240240 25.30237352 C 27.33846261 33.31023370 24.74762964 S 26.57220631 34.34821601 27.23840155 C 26.32912197 33.98474476 25.55145999 N 30.72024918 32.06546323 25.68707792 C 31.86159361 31.50420236 25.51308756 Cl 32.40969125 30.83077633 24.00196163 S 32.37938417 32.04240704 28.21710211 C 32.77692590 31.41247668 26.64162458 N 33.81921027 31.57043936 28.84905063 C 34.51092983 30.97879016 27.87433018 N 33.97378508 30.86569389 26.62492722 C 35.81938114 30.46215227 28.14244821 N 36.88161073 30.04226110 28.35922381 NAME = C13H13NO2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H13NO2/c1-2-16-13(15)14-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H,14,15) # SMILES : CCOC(=O)Nc1cccc2c1cccc2 # Smarts: Unknown # Reference code: DODGAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.51976416 31.09921983 31.29962751 C 30.23673948 31.80818451 31.67641366 H 31.72590450 31.16436486 30.22187895 H 29.39180023 31.34780029 31.14738341 H 30.27418702 32.87007137 31.40110978 H 30.04491068 31.73627725 32.75471339 C 36.19113635 29.42340016 33.16514742 C 38.29597232 28.22402938 33.25408984 C 38.97005626 29.33989186 32.81143003 H 35.11341688 29.44512829 33.30711673 H 40.05240967 29.31579465 32.67687934 C 36.89604412 28.27269880 33.44275390 H 36.36962100 27.39146155 33.80893860 H 38.84011686 27.30413029 33.46795417 O 32.59961233 31.73839223 32.02292075 O 34.07445185 30.30404480 31.00816510 N 34.76251059 31.90976623 32.53402789 C 33.84241449 31.22249148 31.76889944 C 36.17192036 31.80395586 32.38715537 C 36.88487489 32.92648138 32.00615913 C 38.28902569 32.88771750 31.88420213 C 38.97206581 31.71676072 32.12456632 C 38.27952222 30.54777380 32.52974650 C 36.85195731 30.58421016 32.68891745 H 34.41017210 32.76473163 32.95120421 H 36.34541810 33.84693866 31.77957695 H 38.82444181 33.78673515 31.58016286 H 40.05630720 31.67422452 32.01465704 NAME = C14H19NOS:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H19NOS/c1-9-10(2)14(17)12-6-4-3-5-11(12)7-8-15(14)13(9)16/h7,12,17H,3-6,8H2,1-2H3/t12-,14-/m0/s1 # SMILES : O=C1C(=C([C@]2(N1CC=C1[C@@H]2CCCC1)S)C)C # Smarts: Unknown # Reference code: AROLEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.91065819 31.85075777 28.07946453 H 7.19277028 31.02739493 28.08578198 C 9.26314892 31.56024954 27.51075260 H 9.68458240 30.63417884 27.92911168 S 9.50705950 34.50856875 25.98408523 H 10.72790291 34.07617484 25.59364184 C 11.02105785 34.71965667 28.32951407 C 9.79344486 34.00185792 27.78113144 C 8.48629244 34.24501383 28.59935934 H 8.82636558 34.40037342 29.64212391 C 7.70958210 35.51296577 28.18071465 H 7.43226621 35.42552425 27.11770857 H 8.35447077 36.39716289 28.26189644 C 6.43172930 35.71415666 28.99875782 H 5.91959886 36.62604689 28.65866488 H 6.68970918 35.87920421 30.05918847 C 5.51000625 34.50094183 28.87763102 H 4.60398655 34.63681404 29.48601767 H 5.17837267 34.39572230 27.83175763 C 6.24603578 33.22666464 29.30992349 H 5.61863466 32.33652675 29.16301883 H 6.44041203 33.29382068 30.39688333 C 7.56680098 33.03299191 28.60653185 C 11.44658084 32.44161047 28.36165789 C 11.09026301 36.20297208 28.45981613 H 10.75341489 36.69406333 27.53616311 H 10.44669709 36.56678747 29.27609978 N 10.18056481 32.61995088 27.84205897 O 12.00342271 31.36315505 28.54477855 C 11.96501677 33.80965822 28.65339579 C 13.32966921 33.99175981 29.21902501 H 13.40215960 33.51979335 30.20968796 H 14.07703117 33.49029789 28.58800723 H 13.60390101 35.04808468 29.31905769 H 12.11167494 36.53557908 28.67676777 NAME = C10H8ClN3:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H8ClN3/c11-8-1-3-9(4-2-8)14-10-7-12-5-6-13-10/h1-7H,(H,13,14) # SMILES : Clc1ccc(cc1)Nc1cnccn1 # Smarts: Unknown # Reference code: DOKYUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.73717531 35.96189654 39.22756450 N 52.49639644 37.05628429 40.82925178 H 52.67010486 37.25817379 39.84838596 N 54.69014608 37.69742176 40.94505082 N 54.91944044 36.80660270 43.59072850 C 51.17810152 36.75519666 41.18977771 C 50.33654922 36.18969895 40.21614163 C 49.00433242 35.90702138 40.49589714 H 48.36321997 35.46812298 39.73374011 C 48.49619876 36.17477575 41.76764020 C 49.31191024 36.74362670 42.74496037 H 48.90389496 36.97140411 43.72800937 C 50.64102988 37.04199255 42.45570007 H 51.24759953 37.53052680 43.21505304 C 53.64125868 37.15604229 41.59232993 C 53.77529337 36.68886126 42.92251123 H 52.95400169 36.18924073 43.43679893 C 55.95074642 37.38145766 42.95254500 H 56.88685204 37.48474735 43.50283736 C 55.83096498 37.80470260 41.62958435 H 56.67977477 38.24051234 41.09697227 NAME = C13H13NOS(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H13NOS/c1-11(12-7-3-2-4-8-12)16(15)13-9-5-6-10-14-13/h2-11H,1H3/t11-,16-/m0/s1 # SMILES : O=[S@@]([C@H](c1ccccc1)C)c1ccccn1 # Smarts: Unknown # Reference code: DOSTOU10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.15976017 30.68503697 22.95242525 H 23.90288759 30.60604998 21.19660850 H 22.63867303 30.02621319 22.29974130 S 21.48625352 32.24525850 20.83149821 O 22.19220789 32.15960645 19.51074454 N 20.32174092 34.24153835 22.18354359 C 22.80394137 32.19460083 22.21463063 C 21.04201378 33.99488086 21.09079559 C 21.45371215 34.94428926 20.15980627 C 21.09830908 36.26829842 20.40879035 C 20.35232113 36.56389809 21.55058905 C 19.98686169 35.52101669 22.40416866 C 23.76200439 33.33783344 22.09016052 C 24.71460120 33.39441958 21.05952432 C 25.54864679 34.50478967 20.92771168 C 25.45338004 35.57155897 21.82258929 C 24.51396209 35.52293746 22.85472881 H 22.18152641 32.31632975 23.11312999 H 22.04193586 34.63310855 19.29764233 H 21.40312831 37.05993451 19.72422076 H 20.05323520 37.58604286 21.77902339 H 24.78797906 32.57761935 20.34391569 H 26.27798175 34.53576966 20.11804441 C 23.67563615 34.41790586 22.98325242 H 19.39897233 35.71536083 23.30403586 H 24.43295475 36.34888259 23.56161016 H 22.93233157 34.38941246 23.78103773 H 26.10987136 36.43540156 21.71840822 NAME = C11H8O4:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H8O4/c12-9-7-3-1-2-4-8(7)11(10(9)13)14-5-6-15-11/h1-4H,5-6H2 # SMILES : O=C1c2ccccc2C2(C1=O)OCCO2 # Smarts: Unknown # Reference code: DOTRAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.11242377 21.73100662 31.47817373 O 14.23530840 23.89083049 32.50152034 O 16.12471842 26.17482167 32.76538380 C 16.27343052 22.49410787 32.66351641 C 15.43642441 23.80708654 32.62088024 C 16.42925514 24.99817110 32.76029018 C 17.76590390 24.38460216 32.87968792 C 18.99925640 25.02946696 33.02873726 H 19.04225576 26.11768393 33.06732686 C 20.14461050 24.24767045 33.12396806 H 21.11930809 24.72109190 33.24058203 C 20.06151784 22.84487305 33.07159563 H 20.97429742 22.25402201 33.14862561 C 18.83373747 22.20058587 32.92300957 H 18.76706938 21.11436059 32.88236781 C 17.68644035 22.98278067 32.82733115 C 14.79376314 20.84948783 33.22880550 H 13.82819868 21.26345969 33.55163424 H 14.92037270 19.84138152 33.64250242 C 14.95192209 20.90604179 31.69233836 H 15.16413827 19.92932428 31.24025971 H 14.07059586 21.35294402 31.21118480 NAME = C10H15NO(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H15NO/c1-2-8-7-10(12)9-5-3-4-6-11(8)9/h1,8-10,12H,3-7H2/t8-,9-,10-/m1/s1 # SMILES : C#C[C@@H]1C[C@H]([C@@H]2N1CCCC2)O # Smarts: Unknown # Reference code: DOTTIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.37674396 34.27484977 26.91798904 C 28.55203386 32.32525622 26.54263729 H 28.18475577 31.46534145 27.11902733 H 29.45148134 31.99417205 26.00366609 C 27.47618657 32.81255180 25.56278009 H 27.90461944 33.58789627 24.90456405 H 27.15800829 31.98910200 24.90706408 C 26.26926334 33.39536171 26.30857819 H 25.75425004 32.59409417 26.86113769 H 25.54459946 33.81927244 25.59799758 N 27.71273859 33.93858976 28.19459733 C 29.34492586 33.94006869 29.86155091 H 28.93724020 33.23756659 30.59955645 C 28.18676569 34.79092343 29.28897834 C 26.70102842 34.47929345 27.29905753 H 27.08001445 35.36549697 26.74327579 H 25.84467932 34.81859493 27.90086889 C 28.63414088 36.12827232 28.86024216 C 28.98420705 37.21206864 28.44664592 H 29.29509695 38.17456996 28.09936101 H 27.38049835 34.91744762 30.02899205 C 29.88528840 33.11864076 28.65999266 H 30.90290740 33.43805253 28.38361819 O 29.88736689 31.70742744 28.91348204 H 30.55924996 31.53082747 29.58872382 H 30.11162598 34.55730117 30.34287028 NAME = C10H12O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H12O3/c11-9-5-2-1-4-8(9)10-12-6-3-7-13-10/h1-2,4-5,10-11H,3,6-7H2 # SMILES : Oc1ccccc1C1OCCCO1 # Smarts: Unknown # Reference code: DOXKOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.94823230 27.51327813 35.32520258 O 15.62179269 29.24972612 32.61726581 C 15.57160923 29.84573426 33.91107608 C 14.62950899 29.82648964 31.76060428 H 14.54416952 29.71349926 34.31198321 H 13.62078159 29.59729422 32.15898408 H 15.76861726 31.54778459 31.12502724 H 14.00552725 31.79670931 31.08961708 C 14.82950273 31.33695541 31.65634859 C 14.89364564 31.92393687 33.06509250 H 15.19880202 32.97760067 33.06193843 H 13.90130167 31.85417172 33.55425554 C 16.23027147 27.98106138 35.47005375 C 16.58179116 29.15602310 34.78611875 C 17.88281183 29.64572522 34.91745281 C 18.82504870 28.99262638 35.71119104 C 18.46285795 27.82759340 36.38871712 C 17.16941346 27.32273638 36.27060343 H 14.85130247 26.71328299 35.86526266 H 18.14235423 30.56087663 34.38823791 H 19.83475098 29.39067777 35.80173558 H 19.18702209 27.30589312 37.01441898 H 16.88218826 26.41110776 36.79982661 O 15.86217617 31.23359249 33.86187164 NAME = C16H12:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C16H12/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-14H/b14-13- # SMILES : c1ccc(cc1)[CH]C#C[CH]c1ccccc1 # Smarts: Unknown # Reference code: DPBUTR10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 54.46992145 51.26157082 44.79252600 H 52.36880608 51.41406001 49.94235579 H 51.29061910 51.78673482 52.15678068 C 52.89533495 54.19113085 44.00599871 C 53.33374319 54.30111566 42.67141280 C 54.16524157 53.33586127 42.10958821 C 54.57798878 52.23868908 42.86821829 C 54.15050705 52.11609389 44.19565955 H 51.76100084 56.04149253 43.88789844 H 53.01277606 55.15752164 42.07628817 H 54.49321276 53.43941968 41.07522863 C 52.02741141 55.21884223 44.55957979 C 51.53304419 55.24581814 45.80165823 C 51.06141082 55.28291218 46.96888035 C 50.55430616 55.33448896 48.20502841 C 53.32088635 53.07747220 44.75865441 C 50.77033989 54.35683005 49.26024682 C 51.56667864 53.20850491 49.07318463 C 51.74979236 52.29661355 50.10488714 C 51.14455447 52.50453108 51.34999491 C 50.35287760 53.63698742 51.55112378 C 50.16750662 54.55265299 50.51867508 H 49.91568491 56.18719952 48.45785982 H 52.98949085 52.98038456 45.79263234 H 52.03866332 53.04459997 48.10430135 H 49.87781406 53.80695977 52.51736120 H 49.54826903 55.43672612 50.67863659 NAME = C13H10N4S(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H10N4S/c18-13-14-17(12-9-5-2-6-10-12)15-16(13)11-7-3-1-4-8-11/h1-10H # SMILES : S=C1[N]N([N]N1c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DPTZOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.57684460 18.80287110 13.02382629 C 21.08199946 19.96347397 12.42684051 C 21.55798306 21.21337541 12.83214106 C 22.52492943 21.31167580 13.82875322 H 21.20859856 17.82637131 12.71193525 H 20.32466832 19.89588524 11.64668212 H 21.17284793 22.12183858 12.37070032 H 22.90130980 22.27781118 14.15632769 C 25.37583513 19.58882059 16.95953639 N 24.46186722 19.12661055 16.05364813 N 24.00156231 20.20968425 15.43471334 N 24.49515906 21.36064167 15.81798807 C 26.15676707 22.02639322 17.36998426 C 23.00745660 20.13743961 14.41215557 H 22.94588482 17.99078688 14.50497120 N 25.36193020 21.01132016 16.77390884 S 26.29641736 18.69380578 18.00631438 C 26.55311925 21.91342545 18.70631433 H 26.26877691 21.03526400 19.27967707 C 26.52351208 23.13802976 16.60076478 C 27.28967413 24.14482807 17.18052279 H 26.21210683 23.20163957 15.56035144 H 27.57910536 25.00865952 16.58295190 C 27.69602291 24.04295509 18.51336543 C 27.32554894 22.92918591 19.26764871 H 28.30303719 24.82955295 18.96050855 H 27.63656714 22.84481697 20.30835089 NAME = C13H16ClNO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H16ClNO2/c1-11(2)16-9-8-4-5-12(3,10(9)17-11)13(14,6-8)7-15/h4-5,8-10H,6H2,1-3H3/t8-,9-,10-,12-,13-/m0/s1 # SMILES : N#C[C@@]1(Cl)C[C@@H]2C=C[C@@]1(C)[C@@H]1[C@H]2OC(O1)(C)C # Smarts: Unknown # Reference code: ASAHOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 40.75324748 43.59365298 34.33862674 Cl 39.84403128 40.56119970 40.15009180 O 42.27525452 43.34219510 36.44468886 N 42.58068745 42.60603376 41.27680511 C 41.81488593 43.34733231 37.78951767 C 41.17432026 41.95999102 38.12712870 C 42.20495843 40.84445249 37.99060700 C 39.06233964 42.76790157 37.28010479 C 41.70783185 42.37006591 40.54494227 C 40.62046541 42.12558890 39.59977383 C 39.57317175 43.28082254 39.64960240 C 39.96974298 41.78754543 37.23332242 C 39.39033277 43.87932061 38.23698133 H 42.65294667 43.53739286 38.48088167 H 41.75776710 39.86690130 38.20695675 H 42.59060838 40.83436110 36.96434426 H 43.05300140 40.99370568 38.67201793 H 39.91310100 44.05152197 40.35500078 H 38.62473244 42.88566644 40.02545385 H 39.88992629 40.91203577 36.59112389 C 41.55684798 44.33665681 34.38782328 H 43.94503564 45.27817049 35.52654272 H 42.43243377 43.95900232 33.84629291 H 41.22127862 45.26444425 33.90916958 O 40.72128743 45.01450905 36.52876668 C 41.90940354 44.59413174 35.84133346 C 43.02933298 45.62236382 36.02315072 C 40.75729551 44.47798491 37.84438052 H 43.25293237 45.77628129 37.08680689 H 42.73242530 46.58616407 35.59118766 H 38.62381735 44.66339185 38.25835311 H 41.04236694 45.25675632 38.57376042 NAME = C12H12O5:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H12O5/c1-3-13-9-5(1)7-8-6-2-4-14-10(6)16-12(8)17-11(7)15-9/h1-12H/t5-,6-,7+,8+,9+,10+,11-,12-/m1/s1 # SMILES : C1=C[C@H]2[C@@H](O1)O[C@H]1[C@@H]2[C@H]2[C@@H](O1)O[C@H]1[C@@H]2C=CO1 # Smarts: Unknown # Reference code: DUBQAT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.06974730 38.83452094 33.42936248 C 36.09998331 37.67646235 33.24400752 C 34.66051992 39.11746107 32.00724723 C 35.27433248 38.24428289 31.20041255 H 34.21732754 38.53757877 34.05930560 H 35.90386849 36.74034788 33.77981371 H 35.22624999 38.14121863 30.11919023 C 35.89759453 39.93239079 35.64662366 H 35.63536098 38.93827691 36.03073842 H 33.98608460 39.96392717 38.05204271 C 35.89759453 39.93960921 34.10137634 H 35.63536098 40.93372309 33.71726158 H 33.98608460 39.90807283 31.69595729 O 36.07676466 42.54312383 37.92459014 C 35.06974730 41.03747906 36.31863752 C 36.09998331 42.19553765 36.50399248 C 34.66051992 40.75453893 37.74075277 C 35.27433248 41.62771711 38.54758745 H 34.21732754 41.33442123 35.68869440 H 35.90386849 43.13165212 35.96818629 H 35.22624999 41.73078137 39.62880977 O 37.36135982 38.14379252 33.62798491 C 37.35133571 39.58217280 33.77335351 H 37.78265622 39.83202855 36.87534710 H 37.78265622 40.03997145 32.87265290 O 38.15569178 39.93600000 34.87400000 O 37.36135982 41.72820748 36.12001509 C 37.35133571 40.28982720 35.97464649 NAME = C13H10N2O3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H10N2O3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H,14H2 # SMILES : Nc1ccc(cc1C(=O)c1ccccc1)N(=O)=O # Smarts: Unknown # Reference code: DUDZIL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.66453477 34.33669589 23.22213901 H 27.18496767 35.07869874 24.76869541 C 28.95661498 34.09179008 24.80136883 C 29.86852611 33.26097261 24.09903965 H 29.67111206 33.03519276 23.05044385 O 27.19822496 35.59793163 26.51281898 C 29.23381304 34.41717131 26.17548100 C 28.33199217 35.30945109 26.93354363 C 28.77445176 35.89260807 28.23899217 C 29.45477243 37.09016773 30.67873118 C 28.18113619 36.54378968 30.49831396 H 27.45353346 36.57518860 31.30907067 C 27.83712482 35.96387988 29.28084663 H 26.84028968 35.55494589 29.12009485 C 30.97195559 32.72270278 24.72139676 H 31.66465730 32.07440638 24.18939814 O 33.09444390 31.67475319 26.08415730 O 32.52765679 32.67447706 27.94777728 N 32.35467206 32.40824748 26.75226475 C 31.20163046 33.00117292 26.07794629 C 30.35019274 33.83300712 26.78790112 H 30.55865490 34.01012617 27.83975132 C 30.05048133 36.44672459 28.42588470 H 30.77693129 36.43089811 27.61395857 C 30.38301618 37.05125978 29.63740592 H 31.37120979 37.49140962 29.76789443 H 29.72158603 37.55064203 31.62983330 NAME = C6H4N8O2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H4N8O2/c1-13-3-2(4(15)8-6(13)16)10-14-5(7-3)9-11-12-14/h1H3,(H,8,15,16) # SMILES : O=C1NC(=O)C2=Nn3c(=N[C]2N1C)[n]nn3 # Smarts: Unknown # Reference code: DULYUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.20674916 27.17440317 31.53204057 O 21.50122009 27.29944786 24.39501602 O 20.29829520 30.84041853 27.01068322 N 20.55804751 26.78604390 26.43625077 N 20.87992652 29.02608067 25.74636788 N 19.37574438 29.10403446 29.00467625 N 18.98842937 28.16043495 29.84114923 N 19.60977118 26.29740200 28.48976844 C 21.01633934 27.67124534 25.44654105 C 20.35531139 29.63523992 26.88403285 C 19.89105375 28.63413694 27.88690857 C 19.08678424 26.78175578 29.62419783 C 20.01068416 27.21604801 27.62365339 C 20.67149362 25.34600177 26.18425932 H 21.21756147 29.65127216 25.01689408 H 21.29360115 24.88051476 26.95671885 H 21.12581458 25.22539649 25.19919107 H 19.67854075 24.88373156 26.21148828 N 18.59281481 26.17268906 30.69283544 NAME = C15H10O3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H # SMILES : O=c1c(O)c(oc2c1cccc2)c1ccccc1 # Smarts: Unknown # Reference code: DUMFAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.21452598 29.39343872 26.41775197 O 44.87931665 33.61405639 30.68965898 C 44.84325968 34.58700458 31.63816156 C 43.76950441 34.54367222 32.53686364 C 44.43793913 30.47889641 28.11844710 C 44.61340007 31.55613372 28.98039226 H 43.02739385 33.75259265 32.44091030 H 43.57834217 29.82168021 28.24948928 H 43.89323268 31.73297827 29.77542453 C 43.68297617 35.51207502 33.52502216 C 44.65507742 36.52513010 33.62894586 H 42.85091745 35.48517195 34.22812429 C 45.71323985 36.56253261 32.73840569 H 44.57087562 37.27760587 34.41190799 C 46.44904975 31.08972674 26.93814814 H 47.17079488 30.91209967 26.14105320 C 46.90889528 35.57467693 30.76165432 C 46.87756313 34.50075620 29.77671084 C 45.88242931 33.55016623 29.75154567 C 45.82449031 35.59035313 31.72514462 O 47.85396557 36.38918924 30.70254284 O 47.91398124 34.54763442 28.91382984 C 45.71648459 32.42392247 28.83502113 C 46.63531361 32.17131321 27.79469611 H 48.40427896 35.35248444 29.24354171 H 47.49270610 32.82359358 27.66091869 H 46.48173636 37.33281522 32.79182495 NAME = C22H14N2S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C22H14N2S/c1-5-15-7-3-11-23-21(15)17(9-1)19-13-25-14-20(19)18-10-2-6-16-8-4-12-24-22(16)18/h1-14H # SMILES : s1cc(c(c1)c1cccc2c1nccc2)c1cccc2c1nccc2 # Smarts: Unknown # Reference code: ASEPIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.30138804 29.68483998 28.14604365 C 32.03388965 28.48562648 26.48393895 H 31.06708486 28.02320043 26.28729164 H 31.77511267 33.17160351 23.34090097 C 32.66134230 33.04853663 23.96600669 C 32.53362117 33.14354041 25.37353827 C 31.29971451 33.41166654 26.01387771 H 30.40428234 33.55203493 25.40630395 C 31.24372472 33.49355822 27.38830885 H 30.29725322 33.70350775 27.88673609 C 32.39866704 33.27228540 28.16497996 H 32.31989040 33.26955417 29.25178689 C 33.14831611 28.16303802 25.74498646 H 33.09883535 27.42634905 24.94114403 C 34.38392188 28.79456514 26.02948177 C 35.57519739 28.49887591 25.32387161 H 35.55040027 27.75521212 24.52574091 C 33.89577609 32.80477221 23.41029154 H 34.02788176 32.71990297 22.33206347 S 36.50573169 32.96748914 30.35842664 C 35.14793832 33.54107312 29.48376132 H 34.69310564 34.49107567 29.74471691 C 34.79292082 32.70424843 28.44739173 C 35.66727982 31.55710350 28.36769022 C 36.63299251 31.58664550 29.35099518 H 37.38883427 30.83405202 29.55050264 C 35.01051050 32.68019595 24.27274023 H 36.00627008 32.50948998 23.85269004 C 33.62829794 32.98989270 27.58741837 C 33.72106675 32.96197727 26.15936351 C 36.74563269 29.14817294 25.65159870 H 37.66672562 28.92204310 25.11422052 C 36.75803085 30.13462845 26.65802684 H 37.67623919 30.68793693 26.85325422 C 35.61476424 30.47320222 27.36766164 C 34.40232793 29.76674855 27.08542686 N 34.94099648 32.76037862 25.58754622 N 33.29633759 30.04313303 27.83124193 NAME = C10H12N4O(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H12N4O/c1-2-15-9-5-3-8(4-6-9)7-10-11-13-14-12-10/h3-6H,2,7H2,1H3,(H,11,12,13,14) # SMILES : CCOc1ccc(cc1)Cc1nnn[nH]1 # Smarts: Unknown # Reference code: DUMZER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.39622468 35.62872515 46.58255577 N 29.57440225 36.21756220 47.57979789 C 30.27358432 35.16658134 47.17294673 C 29.91371961 33.72078123 47.32788510 H 28.92810072 33.56569971 46.86522806 H 29.77909785 33.51822857 48.40032304 C 30.94006442 32.78525319 46.73188885 C 30.88412005 32.41921376 45.37685950 H 32.15741638 35.11102139 46.15482897 N 31.39933457 36.98132658 46.62004719 N 30.29815242 37.31665016 47.22267114 H 31.80371359 31.31275588 43.76154908 H 35.16631735 28.13190912 44.33551787 H 36.13070445 29.56784236 43.91462675 O 33.81161638 30.32361779 44.94565999 C 31.85209010 31.60044104 44.81098629 C 32.91526837 31.11946419 45.59192463 C 32.98631400 31.47213318 46.94680580 H 33.79223488 31.10985922 47.58072524 C 32.00258892 32.29763027 47.49734199 H 32.07026353 32.56287081 48.55390524 C 34.91946738 29.79891639 45.69298395 H 34.54211560 29.19177929 46.53370677 H 35.50974174 30.63236556 46.11122610 C 35.75486006 28.96099933 44.74790533 H 36.61554953 28.54008666 45.28383462 NAME = C14H10OS:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2 # SMILES : O=C1c2ccccc2SCc2c1cccc2 # Smarts: Unknown # Reference code: DUNGEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.17367386 35.91971176 32.56087797 H 28.70829275 38.57718473 36.40853557 C 28.80717907 36.91463734 34.36408583 H 27.84276912 37.39840376 34.52646809 C 30.23822384 35.49226955 33.03825462 H 30.39325683 34.84822983 32.17309978 H 32.26952120 35.29670155 33.75144458 S 29.51080248 37.04987531 37.99709251 O 33.36276373 37.02978245 35.38209518 C 32.29392078 36.76572751 35.93028279 C 32.26355120 36.49871298 37.41084115 C 33.51900669 36.11323877 37.93355959 H 34.36310896 36.14810159 37.24658361 C 33.68102739 35.67609446 39.23651482 H 34.66304547 35.36776142 39.59290790 C 32.56642745 35.62222824 40.08228391 H 32.66638383 35.27628504 41.11107877 C 31.32917482 36.03769550 39.61740707 H 30.47141723 36.04680472 40.29129491 C 31.15359875 36.49247265 38.29434718 C 29.65226750 38.02109944 36.46627138 H 30.46726281 38.74817273 36.59209961 C 29.84624522 37.13967467 35.27366834 C 31.28548935 35.73136624 33.92269495 C 31.09640055 36.53776707 35.05435228 NAME = C9H8O3(2):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3 # SMILES : CC(=O)c1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: DUNNEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.81850833 21.64763513 16.28261405 H 17.33655190 20.81155661 16.78505541 H 19.78308720 21.22637474 17.03131073 H 22.09308561 21.28811374 16.36759639 O 16.77526846 24.27221135 14.08420426 O 15.76812361 22.48696219 15.18504317 O 21.78964241 24.19793107 15.30168908 C 15.51133901 23.69328585 14.43549827 H 14.94345821 24.39631747 15.06988641 C 17.10169083 22.52215701 15.48722996 C 19.19399595 21.89491615 16.40655790 C 19.81661574 22.97033433 15.75530775 C 19.05896032 23.84746964 14.94116756 H 19.55363959 24.67411138 14.43537856 C 17.71327438 23.59642857 14.83234196 C 21.27913555 23.24425041 15.88031734 C 22.13175736 22.32330006 16.73537732 H 23.16567459 22.67864317 16.70340691 H 21.78492663 22.31319398 17.77848583 NAME = C6H10N2O2(3):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H10N2O2/c1-5-4-6(2,3)8(10)7(5)9/h4H,1-3H3 # SMILES : CC1=CC(N(N1[O])[O])(C)C # Smarts: Unknown # Reference code: DURDID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.55603128 9.76282078 16.02895395 H 8.62015206 11.27377967 15.81934199 H 10.37736975 11.31788078 15.69752704 C 9.63752496 11.08894193 17.68436645 C 9.73158692 10.28359779 18.75208206 C 9.79828864 11.09872085 20.00858827 C 8.58945603 10.89065018 20.92969232 N 9.72578635 12.49906668 19.46405860 N 9.63331448 12.46367781 18.11752053 H 9.75800720 9.19867243 18.74189802 H 8.60637821 11.63999679 21.73134127 H 8.62861452 9.88875002 21.37450734 H 7.65143524 10.99130006 20.37090459 O 9.55771458 13.47543595 17.38993613 O 9.74625096 13.54785676 20.13714651 C 11.13104245 10.95376493 20.75407105 H 11.18741431 11.70406229 21.55302969 H 11.97728560 11.09875683 20.07209047 H 11.20291742 9.95268341 21.19664494 NAME = C12H8N2O4Se2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H8N2O4Se2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H # SMILES : O=N(=O)c1ccc(cc1)[Se][Se]c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: DUWKEL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 120, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.81986394 27.56721794 32.94767571 C 33.80289350 29.41897232 25.32166705 C 32.90041966 30.32922817 24.77254170 C 32.37626051 31.32954830 25.58297209 O 34.00085247 28.32595254 23.28452584 N 34.36331936 28.35674104 24.46323797 H 32.62715971 30.24555906 23.72320135 H 31.67543538 32.05026180 25.16014946 Se 31.90979054 32.81225066 27.95502264 Se 33.06826397 32.81237038 29.97118731 C 32.75675344 31.40662463 26.93088458 C 32.22150103 31.40662471 30.99531700 C 33.66081291 30.48661703 27.46826449 C 31.31744881 30.48660681 30.45794460 C 34.19048258 29.48693154 26.65838313 C 30.78780216 29.48690768 31.26782268 C 31.17541549 29.41894515 32.60453031 C 32.07793196 30.32917429 33.15363285 C 32.60207341 31.32950381 32.34320353 O 30.97741352 28.32600405 34.64171137 N 30.61494118 28.35677390 33.46300014 H 33.95888488 30.55449010 28.51427516 H 31.01934706 30.55449834 29.41194330 H 34.89665592 28.75680789 27.04743967 H 30.08161364 28.75679584 30.87877239 H 32.35122697 30.24548334 34.20296230 H 33.30293190 32.05019408 32.76601103 NAME = C13H11NO2S3:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H11NO2S3/c14-3-1-6-17-10-2-7-18-12(10)13-11-9(8-19-13)15-4-5-16-11/h2,7-8H,1,4-6H2 # SMILES : N#CCCSc1ccsc1c1scc2c1OCCO2 # Smarts: Unknown # Reference code: ASIKUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.06368707 48.30114376 36.18867987 O 34.82257310 46.84097342 37.31918354 N 37.96165667 45.34827887 44.26193790 C 36.60363645 48.51473769 37.46077962 C 35.50225965 47.80094926 38.01438908 C 35.18786792 48.15845545 39.32053507 C 34.12736500 47.61979435 40.13566333 C 33.78747062 47.86925321 41.47071374 C 32.65366181 47.13057846 41.91371776 C 32.13666277 46.31872862 40.94208296 C 36.58170393 47.05956145 35.64655529 C 35.09647216 46.89130750 35.90504685 C 35.62620163 47.82210188 43.54027323 C 36.63166445 46.99661755 42.71980813 C 37.38021523 46.07153664 43.56166778 H 32.24911275 47.21714361 42.91959786 H 31.28199448 45.65275773 41.00118981 H 36.78510159 47.09886219 34.56973520 H 37.14539729 46.22049468 36.08860261 H 34.73110480 45.94248424 35.49491529 H 34.52928802 47.72326963 35.45655765 H 36.14505792 48.45467898 44.27262900 H 34.94254534 47.16254991 44.08973506 H 36.10013905 46.42032734 41.94739666 H 37.33394431 47.65884198 42.19399437 S 36.28121474 49.42499837 39.83913427 S 34.65408484 48.99084367 42.52298898 C 37.12225667 49.43347761 38.33428130 H 37.95887755 50.10436988 38.17566399 NAME = C11H11N3OS:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H11N3OS/c16-11(13-8-9-4-3-7-15-9)14-10-5-1-2-6-12-10/h1-7H,8H2,(H2,12,13,14,16) # SMILES : S=C(Nc1ccccn1)NCc1ccco1 # Smarts: Unknown # Reference code: EBEROT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.43366519 18.58067086 14.43295951 C 16.72723996 17.19295281 14.56472000 H 15.69373591 16.92261237 14.38754717 C 17.78767331 16.54869214 15.13111611 H 17.78077156 15.55040166 15.55385550 C 18.89508200 17.45048007 15.04742873 H 19.90598163 17.30059847 15.40877528 C 19.05565738 19.89286122 14.10072942 H 20.14038193 19.76186521 13.99930511 H 18.65263599 20.26943980 13.15024798 C 19.68679676 21.15070105 16.12619792 N 18.83157774 20.91597712 15.11660774 N 19.28284021 22.11022657 17.05565140 H 19.98471411 22.24078870 17.77718409 N 17.16068146 22.71873985 16.23396940 C 18.12374892 22.86348469 17.16043611 C 16.04520181 23.45488781 16.35789509 H 15.29315216 23.29931160 15.58176270 C 15.82882344 24.36080211 17.38769277 H 14.90446260 24.93237257 17.43790702 H 17.93910568 21.43323976 15.16082596 C 16.83694627 24.50866661 18.34952726 H 16.71497309 25.20711407 19.17722046 C 17.99556135 23.75963585 18.24469255 H 18.79610436 23.85240968 18.97849610 S 21.17647974 20.41649850 16.35826548 NAME = C10H12O4(4):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3 # SMILES : COC(=O)c1c(OC)cccc1OC # Smarts: Unknown # Reference code: EDEVIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.75259264 24.40014430 36.34819470 O 39.23419853 27.53764203 37.24994350 O 42.88524889 25.15500826 35.58715489 C 41.08237658 26.40790577 36.37997559 C 40.38780884 27.61715341 36.52518748 C 42.79263347 27.55018158 35.08109918 C 42.28583792 26.37882338 35.66122170 C 40.50980962 25.13872906 36.94032449 C 40.45206351 23.71926403 38.82203498 H 40.75313795 22.83644519 38.24446017 H 40.89804216 23.69816068 39.82016054 H 39.35728086 23.74684930 38.88736469 C 40.88651416 28.79377305 35.94866800 H 40.35847623 29.73798896 36.05196771 C 42.08195447 28.73907201 35.23453552 H 42.47273685 29.65173636 34.78473905 C 38.46269219 28.72303515 37.41132135 H 38.12760988 29.12168622 36.44094948 H 37.58969812 28.42867003 38.00189311 H 39.02370164 29.50044778 37.95372786 H 43.72346819 27.54251017 34.52026948 C 44.09596892 25.04700252 34.84629871 H 44.89359854 25.66983740 35.28125037 H 44.38609205 23.99359072 34.90723708 H 43.94906602 25.32321526 33.79038671 NAME = C9H9NO2Se:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H9NO2Se/c11-6-5-10-9(12)7-3-1-2-4-8(7)13-10/h1-4,11H,5-6H2 # SMILES : OCCn1[se]c2c(c1=O)cccc2 # Smarts: Unknown # Reference code: EDIHOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.49996374 32.10129409 25.75785699 Se 25.15588324 34.33059972 24.75220871 O 28.05920790 32.27137216 26.50468541 N 26.08857914 32.86603328 25.46677085 C 26.65107325 35.36835092 25.29012191 C 28.79252079 35.18195070 26.40834336 C 27.62397435 34.58471481 25.92358454 C 27.33280377 33.14149562 26.02092094 C 25.61387394 31.50437466 25.29683456 C 24.26796887 31.24528803 25.94820281 H 29.53711902 34.55260266 26.89628631 H 26.38583763 30.87112262 25.75706673 H 25.55256771 31.25287443 24.22489920 H 24.06632832 30.15970118 25.93990039 H 24.28993076 31.59077267 26.99425760 C 26.81785255 36.74683549 25.13612749 C 27.98805995 37.32707085 25.62149471 C 28.97255711 36.55209902 26.25535042 H 26.06025155 37.35894181 24.64691302 H 28.13814755 38.40047952 25.50444810 H 29.87861139 37.02898005 26.62730611 NAME = C9H8O3(3):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C9H8O3/c1-11-7-2-3-8-6(4-7)5-12-9(8)10/h2-4H,5H2,1H3 # SMILES : COc1ccc2c(c1)COC2=O # Smarts: Unknown # Reference code: EFAHAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.22836871 18.33235311 23.93937441 C 14.87738429 19.56983302 23.49689470 C 14.13968969 19.80980870 22.32641305 H 13.79784793 18.99593296 21.69009299 C 15.31412066 20.63749534 24.31305399 H 15.88278166 20.39343044 25.20913060 C 14.82382027 17.20141788 23.17007768 H 15.20896409 16.32782944 23.70413450 H 15.25505221 17.22882312 22.15723713 H 13.72691677 17.13278806 23.10201439 O 13.14275675 23.14715087 21.05213242 C 13.86023443 21.13570209 22.00875400 C 15.02387853 21.94893042 23.97669311 H 15.35580679 22.77940934 24.59895234 O 13.99529927 24.59867406 22.58200340 C 14.28893383 22.18644244 22.81047854 C 13.10799249 21.72242031 20.84985413 H 13.57312818 21.49595255 19.87779397 C 13.84242423 23.45810727 22.21737927 NAME = C17H20ClN:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H20ClN/c1-10(2)12-9-8-11(3)15-16(18)13-6-4-5-7-14(13)19-17(12)15/h4-7,10-12H,8-9H2,1-3H3/t11-,12-/m1/s1 # SMILES : CC([C@H]1CC[C@H](c2c1nc1ccccc1c2Cl)C)C # Smarts: Unknown # Reference code: ASOFUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 34.16725509 40.21259356 25.92934275 C 34.55246459 40.64434327 28.65280231 C 34.83392069 39.39917505 28.11476808 C 34.62436114 39.24350425 26.70609557 C 34.87439790 37.92015269 25.98757498 H 33.87987523 37.63210643 25.60206030 C 35.76402393 38.14794995 24.73002438 H 35.25306536 38.93898318 24.16212480 C 35.31384779 38.23794417 28.95773930 H 34.83280395 38.32826987 29.94318824 C 35.36933471 36.77911554 26.89284623 H 36.46885333 36.75076414 26.90190205 H 35.05002164 35.81739945 26.46874088 C 34.86509432 36.91253975 28.32607432 H 35.22842603 36.07445693 28.93948588 H 33.76422529 36.86163435 28.34431769 C 35.83067716 36.89702696 23.84800451 H 36.34928447 37.11749960 22.90462403 H 34.82555506 36.52816227 23.59745595 H 36.37745126 36.07530986 24.33357887 C 37.16563822 38.66703591 25.07348649 H 37.12086081 39.57571161 25.68922804 C 36.83697110 38.30334545 29.18637457 H 37.17066776 37.44553204 29.78711605 H 37.11316516 39.21991582 29.72197354 C 34.08372639 41.72062322 27.85660736 C 33.90257698 41.42993633 26.46451660 C 33.42353778 42.45425387 25.60775887 H 33.29367177 42.20523826 24.55522329 C 33.78438899 43.01945146 28.33586259 H 33.92429870 43.23862182 29.39287575 C 33.32294320 43.99193443 27.47440648 H 33.09732927 44.98790606 27.85485981 C 33.14038337 43.70845525 26.10119014 H 32.77462427 44.48832350 25.43328547 H 37.71564649 38.91696759 24.15586496 H 37.76619035 37.92051445 25.61401719 H 37.39185316 38.29487077 28.23965226 NAME = C10H9N3O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H9N3O2/c1-2-5-12-10-6-9(13(14)15)4-3-8(10)7-11-12/h2-4,6-7H,1,5H2 # SMILES : C=CCn1ncc2c1cc(cc2)N(=O)=O # Smarts: Unknown # Reference code: EFATOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.49402360 29.78526828 29.78486941 H 16.30497059 29.96480908 31.54255297 C 17.86841390 28.60264823 30.95326894 H 18.65439194 28.41537872 30.21630074 C 17.68420847 27.75620856 31.96594398 H 18.29629568 26.86222789 32.07976690 N 19.73322630 31.52237590 26.14996937 O 19.13793650 30.51386169 25.75932845 O 20.46826695 32.21922681 25.44665909 C 19.55270945 31.92472457 27.56162518 C 20.23734658 33.06661049 28.02989067 H 20.87171072 33.61047123 27.33520914 C 20.09102222 33.46410439 29.34653629 H 20.61582556 34.34308182 29.71853577 C 19.25555709 32.71172357 30.19317217 C 18.57780759 31.56862776 29.67883353 C 18.71692756 31.15089996 28.35287998 H 18.22132756 30.27955122 27.93190575 C 18.84863066 32.77108767 31.55306370 H 19.11997193 33.49150311 32.31777323 C 17.04041601 29.84072011 30.73948047 N 17.84163181 31.05973436 30.71615465 N 18.01453568 31.77878077 31.85069338 NAME = C11H11FO3(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H11FO3/c1-15-8-4-2-7(3-5-8)11(12)6-9(11)10(13)14/h2-5,9H,6H2,1H3,(H,13,14)/t9-,11-/m1/s1 # SMILES : COc1ccc(cc1)[C@]1(F)C[C@@H]1C(=O)O # Smarts: Unknown # Reference code: EFOHIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.24926835 35.97676030 23.19007885 F 24.03979074 34.27622955 21.88773826 C 23.04196345 34.47654602 24.78664134 H 22.35214759 33.75847019 24.34195618 C 23.26719588 34.45575838 26.15325546 H 22.76750269 33.73486642 26.79893023 C 22.11665205 35.75496288 21.84850670 H 21.80772198 35.07347303 21.05891255 C 23.45659670 35.39370108 22.49668920 C 23.36973829 36.59101780 21.62634969 H 23.83178168 36.52939371 20.64359232 H 23.36939538 37.56962030 22.10438092 C 21.03263903 36.30875410 22.69370947 O 21.10550946 37.29259751 23.40284727 C 23.68764072 35.41398053 23.96337769 C 24.14792200 35.38307546 26.73419665 C 24.79874165 36.32364976 25.92592175 H 25.48274586 37.05410064 26.35176650 C 24.56347468 36.32652191 24.55000316 H 25.07292993 37.06130415 23.92642865 C 25.17112443 36.20930946 28.72955600 H 26.20539995 36.10684540 28.36475750 H 25.13675562 35.95800260 29.79403277 H 24.83485260 37.24880723 28.58979095 O 24.29619874 35.28647109 28.08662930 NAME = C14H2F10N2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H2F10N2/c15-5-3(6(16)10(20)13(23)9(5)19)1-25-26-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H/b25-1+,26-2+ # SMILES : Fc1c([CH][N][N][CH]c2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: EGAWAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 18.17437937 34.91021585 26.15579165 F 17.77202960 33.86993549 28.65261432 C 18.85631681 33.52776032 27.95372958 C 19.06386387 34.05741394 26.67890723 C 20.19968036 33.68864167 25.96597267 C 26.31632986 30.41015379 24.60287546 F 27.89788310 31.07048417 21.35950250 C 25.16566167 30.72997259 25.42865845 C 27.69338465 30.56578254 22.58246218 C 26.56119681 30.92436282 23.31104258 N 24.22715094 31.53983031 25.04943833 F 29.30596288 28.29378403 24.92249984 F 29.70831268 29.33406444 22.42567719 C 28.62402550 29.67623964 23.12456195 C 28.41647841 29.14658599 24.39938428 C 27.28066195 29.51535830 25.11231886 F 21.76710026 31.42559575 28.34344594 H 25.10824355 30.25306422 26.41474101 F 27.11667158 28.98394396 26.33589215 F 25.71324213 31.77840435 22.73484566 H 22.37209879 32.95093580 24.66355055 C 21.16401248 32.79384624 26.47541610 F 19.58245926 32.13351588 29.71878907 C 22.31468069 32.47402744 25.64963312 C 19.78695769 32.63821748 28.49582938 C 20.91914555 32.27963723 27.76724899 N 23.25319142 31.66416975 26.02885325 NAME = C13H14O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H14O2/c1-13(2)14-11-9-7-5-3-4-6-8-10-12(11)15-13/h3-4,11-12H,9-10H2,1-2H3/b4-3-/t11-,12-/m1/s1 # SMILES : CC1(C)O[C@H]2[C@H](O1)CC#C/C=C\C#CC2 # Smarts: Unknown # Reference code: EHAJOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.06222203 29.81114502 33.14313663 C 33.88771275 30.26415277 32.50727136 C 32.86665147 30.76293230 33.26948761 H 33.78902985 30.21404476 31.42242518 H 31.94795530 31.11160907 32.79678102 O 36.17941153 30.52492177 38.24466342 O 36.89758239 28.53969371 37.39319447 C 36.06459948 29.08834279 36.37179196 C 36.82534420 29.13365797 35.01761329 C 33.02308422 30.82394163 34.66972700 C 33.41424246 30.76786587 35.82233933 C 34.08618854 30.65776686 37.10345315 C 35.61018497 30.46720070 36.93591765 C 37.24984389 29.57997741 38.31973903 C 38.58363570 30.23573006 37.94099531 C 37.27061999 28.98443817 39.71757845 H 35.20162860 28.41582447 36.24876042 H 37.26740583 28.13805303 34.85708955 H 37.66914942 29.83890929 35.08459978 H 33.92855640 31.56293157 37.71065714 H 33.68690911 29.81579663 37.69229721 H 35.99870912 31.28562608 36.30368067 H 38.52296357 30.72955533 36.96342918 H 38.85517963 30.99376817 38.68645187 H 39.37838038 29.48070988 37.89858072 H 37.46384007 29.76782968 40.46027709 H 36.30228733 28.51830976 39.93023139 H 38.05856446 28.22550986 39.79454095 NAME = C30H24O6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C30H24O6/c1-34-25-10-4-7-19(16-25)28(31)22-13-23(29(32)20-8-5-11-26(17-20)35-2)15-24(14-22)30(33)21-9-6-12-27(18-21)36-3/h4-18H,1-3H3 # SMILES : COc1cccc(c1)C(=O)c1cc(cc(c1)C(=O)c1cccc(c1)OC)C(=O)c1cccc(c1)OC # Smarts: Unknown # Reference code: SAKJUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.27417710 38.13803418 34.78305454 C 23.51757200 40.45839155 34.90171035 H 23.23150885 40.51871430 33.85406650 C 23.94271273 38.11079692 33.39534458 H 24.52667970 38.85166355 32.82728749 H 24.19845739 37.10455857 33.05018713 H 22.86875117 38.29165334 33.23427144 O 30.44541369 44.35813332 38.23385569 C 23.07428952 44.17046572 35.57186923 C 22.12307406 45.18911592 35.46882684 H 21.14967762 44.97757277 35.02737176 C 24.34108015 44.46409658 36.09643386 H 25.09984530 43.68438326 36.13903278 C 22.73715266 42.80715302 35.04002495 C 23.33729448 41.60212636 35.69597787 C 23.65383403 41.56892124 37.05948693 H 23.47836995 42.44126738 37.68590449 C 24.15888243 40.39318945 37.62039748 H 24.39476486 40.35589499 38.68386744 C 24.36402697 39.26645962 36.83488739 H 24.76826658 38.34678318 37.25622252 C 24.04118250 39.29442068 35.46647966 C 26.86152753 45.12548159 37.70465030 C 28.25710215 45.24216336 37.60085795 C 29.08294969 44.34626032 38.28150880 C 28.51252843 43.34462878 39.08701483 H 29.17529655 42.65726896 39.61141819 C 27.13211408 43.25089662 39.20580114 H 26.69947999 42.48149879 39.84513078 C 26.29710237 44.13100323 38.51288787 H 25.21722852 44.06066943 38.62557800 H 30.79039856 45.27854880 36.38146551 O 20.58139109 47.48933899 34.81535658 O 26.46676275 47.26678162 36.76130051 O 20.12449408 52.09931836 36.70100919 C 22.40920796 46.48185893 35.92550054 C 23.68330023 46.76584589 36.42875127 H 23.95082846 47.77494332 36.74001735 C 24.65739445 45.76251723 36.51223949 C 21.35660668 47.54329810 35.76385478 C 21.27586653 48.65467038 36.76372120 C 20.75640773 49.87720636 36.33393292 H 20.45564165 50.00210341 35.29478868 C 20.61870307 50.94251944 37.22943083 C 20.97914847 50.77156310 38.57499436 H 20.87524416 51.58391587 39.29097622 C 21.47631585 49.53787758 39.00282290 H 21.74046469 49.40780249 40.05224887 C 21.63897674 48.48252147 38.11172977 H 22.01718348 47.52431684 38.46304805 C 19.95947542 53.21489555 37.57140908 H 20.92000176 53.53576316 38.00515025 H 19.55832721 54.01975283 36.94802806 H 19.24696264 52.99425104 38.38216724 C 26.03193345 46.13912474 36.97993388 H 28.65443473 46.04608797 36.98541872 C 31.07171924 45.36677558 37.44243242 H 30.82051167 46.37598771 37.80373567 H 32.14778839 45.19954748 37.54810859 NAME = C11H12N4:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H12N4/c12-5-1-9-15(10-2-6-13)11-3-7-14-8-4-11/h3-4,7-8H,1-2,9-10H2 # SMILES : N#CCCN(c1ccncc1)CCC#N # Smarts: Unknown # Reference code: EJETUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.92401724 40.11550001 29.71587212 C 28.61221721 38.15317302 30.24375602 H 27.82985321 37.68000717 29.65433245 C 28.60481147 35.26219987 30.18738102 H 28.41699983 35.75916222 29.22704220 H 29.03918071 34.28310948 29.94646436 C 27.26185048 35.04791439 30.93679504 H 26.82117531 36.01893876 31.20535216 H 27.43825052 34.50480520 31.87707085 C 26.31259945 34.29943673 30.12661820 N 25.59351917 33.69911256 29.43885714 C 30.46309977 39.54265416 31.65702650 H 31.20318527 40.11550000 32.22170518 C 30.51498531 38.15317301 31.69382125 H 31.29734931 37.68000717 32.28324481 C 29.56360125 37.40236914 30.96878864 C 30.52239103 35.26219987 31.75019626 H 30.71020267 35.75916223 32.71053508 H 30.08802179 34.28310948 31.99111294 C 31.86535202 35.04791439 31.00078224 H 32.30602719 36.01893875 30.73222511 H 31.68895196 34.50480519 30.06050644 C 32.81460305 34.29943674 31.81095908 N 29.56360125 40.26006216 30.96878865 N 29.56360125 36.01691766 30.96878864 N 33.53368334 33.69911257 32.49872015 NAME = C9H9NO3:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H9NO3/c1-12-9(11)10-8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3/t8-,10+/m0/s1 # SMILES : COC(=O)N1O[C@H]1c1ccccc1 # Smarts: Unknown # Reference code: EJOYAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.96765173 41.83992416 47.56926414 O 38.02337371 42.01351609 40.07436834 C 37.69505899 41.34077552 44.67231869 C 36.63659942 41.66981463 45.52530648 C 36.79550897 41.58278479 46.90901816 C 38.01456245 41.16384743 47.44210705 C 39.07394263 40.83218151 46.59105643 C 38.91809858 40.91950045 45.21077856 C 37.49627649 41.43543993 43.20656253 O 38.04327954 40.44016504 42.35068726 N 38.61450545 41.79556806 42.35490542 H 38.14143258 41.09367255 48.52236880 H 40.02568891 40.50479761 47.00904853 H 39.73710629 40.66537806 44.53892599 H 36.50744625 41.79008855 42.88741566 C 38.23986460 44.69149438 40.28750398 H 37.23816347 44.57140174 39.85706251 H 38.99169851 44.47261847 39.51959465 C 38.27828522 42.50341511 41.14648579 O 38.41303895 43.81842413 41.42432151 H 38.37285130 45.70317470 40.67942218 NAME = C10H10O4(3):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14) # SMILES : OC(=O)Cc1cccc(c1)CC(=O)O # Smarts: Unknown # Reference code: HOFBOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.19961458 34.92568712 34.44414958 O 38.91437590 36.55386393 33.00017250 C 38.15270411 39.65923173 34.43380115 H 38.72886712 39.64231621 33.50654086 C 37.12740187 38.72379470 34.61811869 C 37.85830621 36.57109823 33.59533112 C 36.83550956 37.69163957 33.54492867 H 35.83013975 37.27693494 33.68344185 H 36.90099729 38.14471486 32.54858535 C 36.40287523 38.73894740 35.81348373 H 35.60756196 38.01003033 35.97293049 C 36.69643783 39.68111786 36.79994857 H 36.12280129 39.69200875 37.72656242 O 37.95979104 43.45218921 35.05873111 H 39.70304774 44.64475105 34.17911797 C 39.06838399 43.00864063 34.86239523 C 38.45759801 40.60436864 35.41640448 C 39.55837497 41.60498281 35.18286576 C 37.71693144 40.60883591 36.60476654 H 37.93363211 41.34979593 37.37459221 O 40.07917414 43.75516703 34.32637493 H 40.19734082 41.70159138 36.07620711 H 40.22656869 41.28227748 34.37374269 NAME = C15H11N4O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H11N4O2/c20-9-10-13(16-11-5-1-3-7-18(10)11)14-15(21)17-12-6-2-4-8-19(12)14/h1,3-9H,2H2,(H,17,21) # SMILES : O=Cc1c(nc2n1cccc2)[C]1C(=O)NC2=CCC=CN12 # Smarts: Unknown # Reference code: ASUQUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 29.24748612 15.22180080 19.54015679 N 31.33231676 11.90630428 16.86276896 N 32.28594776 11.92432739 18.90836027 N 32.11732382 13.88223784 21.04239755 C 31.73234038 10.27840813 15.19662269 H 31.53435720 9.89980537 14.19654728 C 32.87204369 10.10185503 17.32646140 C 32.21474010 11.27203492 17.74211722 C 31.08833096 11.42271776 15.60385732 H 30.38911675 12.00653315 15.01257962 C 30.82738640 13.03307432 17.51906246 C 31.44150058 12.99613694 18.80789294 C 31.27395494 13.88549965 19.92209461 C 29.96074366 13.98391917 16.86050181 H 29.64509962 14.83419888 17.49187562 C 30.23396176 14.85361708 20.17493024 H 33.50868523 12.42687549 20.54499414 N 30.55935286 15.38082049 21.46077017 H 29.99849282 16.09214648 21.91220748 C 31.67224189 14.81330892 21.97575311 C 32.34512685 15.02760525 23.17149610 H 31.96034495 15.76726403 23.87063446 C 33.49261851 14.28729587 23.43538867 H 34.03611434 14.43493235 24.36633773 C 33.93417245 13.34959832 22.49042802 H 34.82511174 12.75221118 22.67031623 C 33.24870050 13.15093341 21.31038427 C 32.62927758 9.60937740 16.05924956 H 33.12853314 8.70188401 15.72253649 H 33.55271518 9.61640692 18.02214488 NAME = C11H10O4(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-7,13H,1H3/b10-7- # SMILES : COC(=O)/C(=C/C(=O)c1ccccc1)/O # Smarts: Unknown # Reference code: EMUPAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.76057160 30.48860053 28.99250002 H 23.99673229 31.18416609 28.79164162 H 27.98004364 27.51181349 29.76169566 O 23.11748026 32.31813484 29.13339940 O 26.65295655 30.21047247 31.97114281 O 26.67933341 29.04472644 30.01933930 C 23.49351097 32.60263806 30.31031302 C 24.54724165 31.83992669 30.92531597 H 24.91365685 32.03365563 31.92671283 C 25.12535343 30.81192605 30.21485872 C 26.23214937 30.00423526 30.84923309 C 27.74106631 28.22644456 30.55315137 H 27.40564104 27.70645930 31.45891039 H 28.61454862 28.84344688 30.79733801 C 22.82885641 33.72494052 31.02432342 C 23.17682827 34.10640965 32.33080401 H 23.96130881 33.57920608 32.87079254 C 22.52146380 35.16587382 32.95417139 H 22.79966390 35.45298877 33.96785502 C 21.51159771 35.85771955 32.28241924 H 21.00012183 36.68655055 32.77190986 C 21.15815759 35.48574718 30.98205041 C 21.81104537 34.42820647 30.35802691 H 21.54992564 34.12344732 29.34587195 NAME = C6H4Cl2O2:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H # SMILES : Oc1c(Cl)ccc(c1O)Cl # Smarts: Unknown # Reference code: HOFHEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 3.91641055 19.95829109 21.75824444 C 3.05490545 20.20739640 24.38522342 C 3.40438686 18.94970917 23.89798729 H 3.33881755 18.07702713 24.54347434 C 3.83574134 18.83148275 22.57949710 H 4.11389651 17.86037536 22.17627388 Cl 2.50606554 20.43014084 26.02679983 O 3.64279840 22.32269674 21.45068045 H 3.35651125 23.08663803 21.98392046 O 2.80394410 22.60108407 23.99034156 H 2.52104842 22.54368883 24.92359151 C 3.56633570 21.22366009 22.24344708 C 3.13073451 21.34151301 23.57577742 NAME = C9H12Cl2O:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H12Cl2O/c10-9(11)5-1-3-7-8(12-7)4-2-6(5)9/h5-8H,1-4H2/t5-,6-,7-,8-/m1/s1 # SMILES : ClC1(Cl)[C@H]2[C@H]1CC[C@@H]1[C@@H](CC2)O1 # Smarts: Unknown # Reference code: EOCNON10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 16.80952021 19.19020831 26.82160413 C 18.33257863 18.69264371 26.06220371 C 19.44245919 19.70338299 25.98986005 C 19.55860197 18.48131095 26.90530918 C 19.69559627 18.62770703 28.40737369 C 21.16813626 18.94182603 28.79583109 C 21.65880318 20.06373622 27.91593560 C 22.19601817 19.78219154 26.58118687 C 21.73334317 20.57766708 25.38666806 C 20.41950211 19.93769451 24.85543229 H 19.16446261 20.61564106 26.52541890 H 21.55887953 21.62235117 25.68479309 H 20.64396677 18.98189148 24.35930742 H 19.97488320 20.58908087 24.08936580 H 20.18081032 17.68703247 26.48305523 H 19.36650865 17.71109515 28.91763393 H 19.03630257 19.43440076 28.76048121 H 21.80206081 18.05448131 28.64955073 H 21.22006465 19.20626737 29.86197384 H 21.09638052 21.00048975 28.02517945 H 22.42354214 18.73071176 26.36131764 H 22.48774677 20.58961740 24.58667009 O 23.05037256 20.30776126 27.61939273 NAME = C9H10N2:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H10N2/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,10H2,1H3 # SMILES : Nc1ccc2c(c1)ccn2C # Smarts: Unknown # Reference code: EPAFOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.91709118 20.41729739 27.29048647 H 18.77005769 21.33456087 25.04464163 H 17.11999972 21.81663404 24.57828048 C 17.49944121 21.27529442 28.78929094 H 17.72927587 20.73757874 29.70238068 C 16.51279180 22.29677213 28.60928792 C 14.83183440 24.28167370 27.58603529 H 14.17396405 25.06595660 27.20855344 C 15.74818296 23.68845243 26.72610564 H 15.80101605 23.99779211 25.68223093 C 16.58580852 22.69791463 27.24393194 C 17.96438867 22.04863053 25.24467478 H 18.32812278 23.05967050 25.00745198 N 17.57554952 21.94753532 26.63192129 C 15.57438683 22.90957132 29.45554609 H 15.50512936 22.61667155 30.50488170 C 14.73340717 23.90185290 28.94796665 N 13.83271131 24.58352053 29.78680132 H 13.56116494 24.06218759 30.61464723 H 13.01457834 24.94843716 29.30898311 NAME = C10H9N3O2(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H9N3O2/c14-10(15)9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15) # SMILES : OC(=O)c1ccccc1Cn1cncn1 # Smarts: Unknown # Reference code: EPAGUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.86559917 35.00150573 19.19389739 H 19.23292413 34.13718416 19.39496695 C 20.39936933 35.20435165 17.92135911 H 20.19071727 34.50156511 17.11551780 C 21.20509524 36.31163387 17.68421487 H 19.72325025 35.75580591 21.20686958 C 21.48278457 37.24154639 18.70276565 C 20.94369101 37.03599785 19.99510549 H 21.62746700 36.47432161 16.69577004 C 22.33446118 38.41933561 18.37855283 O 22.92247178 38.31832032 17.15131334 O 22.52433109 39.39792978 19.08297142 H 23.42996111 39.14535974 17.04410833 C 21.16199576 37.96689462 21.17383352 C 20.01090078 40.22584756 20.87182564 H 20.82960500 40.71278297 20.35391615 C 18.19591665 39.70755829 21.78937607 H 17.18566738 39.77093016 22.18116794 N 18.91490122 38.59341644 21.90410813 N 20.08582578 38.94590004 21.31149725 N 18.82332905 40.74267171 21.16408064 H 21.16651984 37.38030500 22.09999195 H 22.10164958 38.51647076 21.09036824 NAME = C10H15Br3O:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H15Br3O/c1-9(5-11)6-3-7(12)10(2,14-9)8(13)4-6/h6-8H,3-5H2,1-2H3/t6-,7-,8+,9-,10+/m1/s1 # SMILES : BrC[C@@]1(C)O[C@]2(C)[C@H](C[C@H]1C[C@H]2Br)Br # Smarts: Unknown # Reference code: EQABOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 168, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.44542648 21.41518459 23.83843031 H 16.04151590 20.32888172 23.98369360 Br 15.76258683 19.52701272 27.45174567 O 15.38750894 22.71704483 24.73445643 C 17.20760878 22.72783924 26.25360991 C 16.19268947 21.80201042 25.54503803 C 15.14501807 21.13491555 26.46589358 H 14.39010694 20.71244682 25.79548978 C 14.53511917 22.16952410 27.42356011 H 14.90094968 22.00732157 28.44469589 H 13.44450123 22.05914490 27.45944389 H 12.77455947 22.65539600 25.45692300 H 17.44955506 20.11259182 25.05552232 H 13.05289432 23.66881607 24.03151579 H 14.97759836 25.11796849 23.80822886 Br 14.50146118 26.70148670 25.68399263 C 14.66098396 23.75601562 25.46942707 C 14.96894760 23.57504601 26.96885485 H 14.43863640 24.34188440 27.54844077 C 16.48443190 23.68351656 27.21555792 H 16.68870118 23.40428425 28.25614703 H 16.85351597 24.70940302 27.09063823 H 17.72377799 23.26990089 25.45469630 C 13.17910997 23.61578893 25.12038996 H 12.59111175 24.42225061 25.57621758 C 15.22539406 25.05715359 24.87183298 H 16.30812546 25.12759894 24.99416997 Br 18.71799244 21.81111810 27.15896073 NAME = C22H44Si6:GW5000.v0 # Number of atoms: 72 # Common name: Unknown # InChI=1S/C22H44Si6/c1-23(2)21-24(3,4)27(9,10)22(26(23,7)8,28(11,12)25(21,5)6)19-18-20-16-14-13-15-17-20/h13-19,21H,1-12H3/b19-18+/t21-,22+ # SMILES : C[Si]1(C)[C@@H]2[Si](C)(C)[Si]([C@]([Si]1(C)C)([Si]([Si]2(C)C)(C)C)/C=C/c1ccccc1)(C)C # Smarts: Unknown # Reference code: SALYOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.94951996 36.50383420 37.46972095 H 15.86414955 37.71976433 36.76685160 H 15.41525856 34.45644592 37.55814723 Si 17.29454587 37.44066701 41.04797354 Si 13.24692889 37.62801057 41.02310134 Si 15.69469709 34.93973515 42.01938140 Si 14.66177876 35.09462344 39.86911526 C 16.32080850 36.69116162 42.54841807 C 14.20629575 36.91846648 39.53375862 H 13.57062889 36.97629911 38.63030905 C 18.13682499 35.99179171 45.96356260 C 13.90911503 37.31432387 44.48490812 H 14.63288658 37.34267078 45.31157667 H 13.45455599 36.31962203 44.46662709 C 15.81903956 34.32725922 38.57250559 H 15.88703227 33.24827766 38.77299921 H 16.83824613 34.72684000 38.58840214 C 18.70690782 36.31469113 40.46347855 H 19.36704741 36.90504253 39.81189280 H 18.37808900 35.44064941 39.89246329 H 19.30041710 35.96367117 41.31945810 C 11.74787223 36.58968760 41.55381689 H 11.08179285 36.39644218 40.70068227 H 11.18123181 37.16411949 42.30066604 H 12.00692213 35.62849757 42.00920132 C 17.17527264 36.77159183 43.77184390 H 17.72978405 37.71014998 43.88704388 C 17.31498204 35.86182577 44.76093396 H 16.75968583 34.92323334 44.69811597 C 17.10520568 33.66873386 41.94720906 H 17.71767465 33.69480597 42.85806428 H 17.77216495 33.81222952 41.09183069 H 16.66635077 32.66417924 41.86420635 C 14.42019303 34.13807481 43.18565109 H 14.24214146 33.11576895 42.82106302 H 13.45305875 34.65111233 43.19437176 H 14.77450526 34.06836399 44.22223851 C 13.13692428 33.96784496 39.77872093 H 12.38946173 34.16022502 40.55366117 H 13.45375972 32.91900976 39.86836242 H 12.64877929 34.08393591 38.79957074 C 18.10379496 34.95697496 46.91825958 H 17.46867769 34.08923063 46.73055872 H 17.44691017 38.20458603 37.40489493 Si 14.75857392 37.80567008 42.86402223 Si 15.80329731 37.92264827 39.25057932 C 15.18687895 39.63570807 43.14343645 H 14.27125261 40.14293884 43.48023839 H 15.53657087 40.15557777 42.24567514 H 15.94267166 39.75593833 43.93205083 H 13.11591675 38.04337395 44.70379825 C 18.22330251 39.02711612 41.53377259 H 19.02655261 38.80401113 42.25064674 H 17.59186288 39.81352551 41.95720936 H 18.70010388 39.43179025 40.62924290 C 15.54892771 39.80375386 39.16639892 H 16.49454185 40.26207855 38.84283447 H 15.27548544 40.26092773 40.12297323 H 14.77817520 40.06543810 38.42745662 C 12.46808656 39.31125214 40.62026767 H 13.19384222 40.10949457 40.44050045 H 11.82368308 39.62205213 41.45480266 H 11.83307533 39.22143157 39.72620955 C 18.96935401 37.09759482 46.23165576 H 19.03237437 37.91797188 45.51647781 C 19.72273352 37.16195135 47.39888546 H 20.35872680 38.02888025 47.58065910 C 19.67333143 36.12513050 48.33678638 H 20.26648098 36.17979596 49.24927924 C 18.85851686 35.02027646 48.08802990 H 18.81011717 34.20274183 48.80780366 NAME = C14H28B2N4:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C14H28B2N4/c1-17(2)15(18(3)4)13-10-9-11-14(12-13)16(19(5)6)20(7)8/h9-12H,1-8H3 # SMILES : CN(B(c1cccc(c1)B(N(C)C)N(C)C)N(C)C)C # Smarts: Unknown # Reference code: HOKHIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.20762119 18.98619719 19.25265994 H 28.73149843 18.29311140 18.53393333 H 30.15358292 18.51609708 19.57393484 H 28.56335073 19.06984153 20.13329118 H 26.80906268 19.78839395 18.62624207 C 29.54513241 22.89633638 18.84615455 C 28.92706920 23.93899293 18.13499705 H 27.92501707 23.76894654 17.73083210 C 29.52819184 25.19135906 17.92245855 C 30.80797137 25.39053796 18.47014070 H 31.30728148 26.35156753 18.32815793 C 31.44775086 24.38450341 19.19573523 H 32.43493805 24.56435770 19.62455517 C 30.82463374 23.14818404 19.37238682 H 31.33681697 22.36309856 19.93305420 B 28.80912329 21.50873812 19.06203151 N 29.47938738 20.29557265 18.68658868 N 27.48779016 21.51264687 19.62725161 C 30.54663389 20.25978997 17.70048123 H 30.72991714 21.26118044 17.29968305 H 31.48844713 19.88008559 18.13602045 C 26.48920911 20.48080420 19.41093009 H 26.26377515 19.89737682 20.32326719 H 25.54154285 20.94266043 19.08221937 C 26.98361176 22.60326569 20.44543100 H 27.76079505 23.35783150 20.59855214 H 26.11091961 23.09419035 19.97714606 B 28.77379881 26.33182537 17.12003995 N 29.43231571 26.95769484 16.00800039 N 27.44785655 26.70110531 17.53363560 C 30.50719841 26.31709391 15.26848747 H 30.70570838 25.31925400 15.67086460 H 30.24400849 26.21006867 14.20056676 H 31.44080192 26.90598797 15.31847396 C 29.13984188 28.29077569 15.51193678 H 28.48937627 28.82999403 16.20745442 H 30.07727347 28.86625594 15.41645469 H 28.66120179 28.28731243 14.51468047 C 26.95011078 26.47376934 18.88032396 H 27.73520174 26.04729037 19.51165323 H 26.61481675 27.41993014 19.34200977 H 26.08759512 25.78243124 18.88472438 C 26.43863649 27.28073148 16.66519496 H 26.75680731 27.24148310 15.61890990 H 25.49958300 26.70590211 16.75002709 H 26.19813726 28.32998773 16.91973694 H 26.66135549 22.23663903 21.43665076 NAME = C9H15AsO3S6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C9H15AsO3S6/c1-4-11-7(14)17-10(18-8(15)12-5-2)19-9(16)13-6-3/h4-6H2,1-3H3 # SMILES : CCOC(=S)S[As](SC(=S)OCC)SC(=S)OCC # Smarts: Unknown # Reference code: ASXANT01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 192, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 13.17388668 26.49659412 31.17902556 C 16.89338589 24.48712958 29.85639640 O 17.17507195 23.22097372 29.54279443 C 18.11005340 22.48045253 30.38025597 C 18.24781124 21.09869674 29.78175191 H 17.71012298 22.45918212 31.40390490 H 10.44716014 26.27583532 30.42937424 H 17.28334504 20.57614271 29.76344525 H 18.94672264 20.50783732 30.38836238 H 18.63848624 21.14667390 28.75771184 S 13.92926482 28.08490330 28.74784729 C 12.76482720 27.45626473 29.86865976 O 11.52242877 27.82796343 29.55397933 C 10.41930476 27.37413381 30.39130464 C 9.14390141 27.90319946 29.77498867 H 10.58470840 27.75273738 31.40996272 H 9.14646090 28.99962236 29.73671311 H 8.28675287 27.58301331 30.38185950 H 9.00604009 27.51860897 28.75682486 S 17.53309818 25.31441831 31.16462097 H 19.06196060 23.03008012 30.39979562 As 15.69179507 27.17103309 30.09201876 S 17.35842097 28.23983734 28.73954640 S 16.36749023 29.69202711 31.17127185 C 17.40241798 29.56214565 29.86073011 O 18.34987163 30.44775496 29.54645801 C 18.51367969 31.62920570 30.38388350 C 19.63140492 32.45113841 29.78262083 H 18.73818882 31.29552707 31.40687552 H 17.55612852 32.16882937 30.40595734 H 20.57209406 31.88695790 29.76202132 H 19.78572962 33.35353022 30.38876585 H 19.38872305 32.76285196 28.75913235 NAME = C10H10N4(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H10N4/c1-7-3-13-9(5-11-7)10-6-12-8(2)4-14-10/h3-6H,1-2H3 # SMILES : Cc1ncc(nc1)c1ncc(nc1)C # Smarts: Unknown # Reference code: ETIDEQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.51134645 19.74835789 24.26203182 C 22.09824398 18.56066460 24.03042668 C 21.16507409 20.46779572 23.19510807 H 20.68840387 21.43244738 23.38999510 C 21.38781910 20.03585638 21.87821277 C 22.26555815 18.18288264 26.51580341 H 21.78920919 19.14702453 26.69566852 C 20.99231500 20.85724590 20.68901251 H 21.87193427 21.07730976 20.06861588 H 20.52446330 21.80343820 20.98505070 H 20.28879466 20.29818483 20.05690995 N 22.61428915 17.45869089 27.57983946 N 23.07828926 16.55690980 24.96685111 C 22.49139173 17.74460309 25.19845622 C 23.42456162 15.83747199 26.03377488 H 23.90123183 14.87282032 25.83888788 C 23.20181659 16.26941136 27.35067016 C 22.32407754 18.12238508 22.71307948 H 22.80042650 17.15824319 22.53321434 C 23.59732066 15.44802186 28.53987046 H 22.71770137 15.22795802 29.16026707 H 24.06517236 14.50182956 28.24383231 H 24.30084098 16.00708295 29.17197303 NAME = C13H9ClFNO3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19) # SMILES : OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)Cl)F # Smarts: Unknown # Reference code: ETIJEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.54331799 31.95461387 31.89873115 C 32.44224794 31.52687498 32.81766174 H 33.46948425 31.40899629 32.47768440 C 30.21551368 32.17586227 32.27939158 C 29.27599621 32.67764011 31.36258633 H 29.55618629 32.90365830 30.33841660 C 27.96453523 32.88880598 31.76101859 C 27.57654587 32.60002111 33.08326130 C 31.97983093 32.26350654 30.54948944 H 32.06189886 33.33609382 30.36277951 C 31.54028794 31.38773727 29.40212515 H 30.92681635 30.52320710 29.64921264 H 31.29011602 31.87239226 28.46033859 C 32.97268077 31.36629889 29.86651502 H 33.73534559 31.84668342 29.25778553 H 33.31262808 30.47676165 30.39296401 F 26.30094197 32.80783790 33.45284807 O 30.43645077 31.13893199 35.78112703 O 32.88830658 30.48179666 36.26278661 H 31.89493190 30.67379038 36.33688224 O 34.39090608 30.61592775 34.59649529 C 32.13444492 31.23634981 34.12201753 C 30.78281237 31.39616270 34.60205143 C 29.82145193 31.89743764 33.61039949 C 28.48900266 32.11435649 33.99270752 H 28.19585399 31.89545205 35.01866034 C 33.25026688 30.75201111 35.00272930 NAME = C13H9Cl2NO(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H9Cl2NO/c14-12-3-1-2-9(13(12)15)8-16-10-4-6-11(17)7-5-10/h1-8,17H/b16-8+ # SMILES : Oc1ccc(cc1)/N=C/c1cccc(c1Cl)Cl # Smarts: Unknown # Reference code: EVABUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.22996844 43.82226448 33.83951483 C 37.93798490 39.58786222 38.91146431 H 37.04810196 39.60816016 38.28420066 C 38.03848842 38.74030786 40.00421688 H 37.21742340 38.07066888 40.25746973 C 39.19485401 38.73724457 40.78541875 H 39.29373962 38.07745503 41.64526253 C 40.24979507 39.59152156 40.46522371 Cl 41.67174328 39.56352225 41.45449013 C 37.32108684 43.77251303 33.28403967 C 38.59145389 43.27613507 33.60251858 H 39.42810205 43.50566278 32.94375375 C 38.76510509 42.48931119 34.73300563 H 39.75320778 42.08435167 34.95137430 C 37.67546426 42.16908009 35.56935714 C 36.40128285 42.64101920 35.20974419 C 36.22472254 43.44948909 34.09319470 C 38.84834420 41.34512280 37.40794167 H 39.70835915 41.99132248 37.17894841 C 38.98537345 40.46089641 38.56723005 Cl 41.48034758 41.50953146 38.99207106 N 37.76595791 41.37103186 36.71282419 O 37.21026515 44.54678160 32.16046181 H 36.28200377 44.80760223 32.04975720 C 40.15309908 40.45510007 39.36171537 NAME = C11H13ClN2O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H13ClN2O/c12-9-3-5-10(6-4-9)13-11(15)14-7-1-2-8-14/h3-6H,1-2,7-8H2,(H,13,15) # SMILES : O=C(N1CCCC1)Nc1ccc(cc1)Cl # Smarts: Unknown # Reference code: EVESII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.82639479 44.05932988 50.64260380 H 36.91132104 44.59916637 52.81059074 Cl 41.21576836 39.07846945 44.51722821 O 41.46204737 42.20642617 50.68474730 N 39.53217374 41.99786637 49.41505941 H 38.54893611 42.23933893 49.38961493 C 39.99211633 41.30882955 48.28543600 C 41.68447376 40.19300529 46.95788153 H 42.71309348 39.85981316 46.83085135 C 40.25481402 42.39874534 50.53931939 C 41.31802698 40.87640561 48.11582198 H 42.04765478 41.08256050 48.89270540 N 39.49612541 43.04069119 51.48873615 C 40.74427151 39.93435134 45.96239884 C 39.05705905 41.03924714 47.27036619 H 38.02240055 41.36898137 47.38590975 C 38.06077742 43.32482509 51.43595394 C 39.42426703 40.35776292 46.11565860 H 38.69049881 40.15624773 45.33752028 H 37.51166266 43.08892742 53.52137914 C 40.13777844 43.58956782 52.68816045 H 40.36325827 42.78685957 53.41067730 H 41.08884596 44.06686994 52.42378625 C 37.75891977 43.90376507 52.82580364 C 39.08600283 44.56067393 53.23078183 H 39.18976745 45.54071973 52.74227232 H 39.17573924 44.71459242 54.31249336 NAME = C6H13O3P:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C6H13O3P/c1-5(2)6(3,4)9-10(7)8-5/h10H,1-4H3 # SMILES : CC1(C)OP(=O)OC1(C)C # Smarts: Unknown # Reference code: EVODUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.84313936 31.95923540 26.80074206 H 27.54283151 33.67022537 27.15090111 H 27.40079054 32.46909793 28.45329889 H 30.09645281 29.72880077 29.10410050 P 30.58512783 32.30988473 25.71865832 H 31.95589195 32.60072693 25.54059472 O 29.88312465 32.04879563 24.45324792 O 30.51393087 31.13261697 26.82758854 C 30.25313471 31.66862410 28.17269253 C 31.60688138 31.91538202 28.84444461 H 32.17331098 32.71457353 28.34991718 H 32.19866228 30.99354016 28.79155752 H 31.48477088 32.18159101 29.90205357 C 29.46434302 30.60808722 28.92943571 H 28.58098038 30.28746956 28.36793193 H 29.14235816 30.99353799 29.90634269 O 30.09291041 33.52196065 26.67455350 C 29.44395563 32.99110422 27.88708845 C 29.58399789 34.05412616 28.96774626 H 30.62410181 34.37382650 29.09057681 H 28.98469262 34.93349729 28.70230674 H 29.21638057 33.67248275 29.92990907 NAME = C17H16BrNO2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H16BrNO2/c18-14-8-6-12(7-9-14)10-19-11-15(17(19)21)16(20)13-4-2-1-3-5-13/h1-9,15-16,20H,10-11H2/t15-,16+/m1/s1 # SMILES : Brc1ccc(cc1)CN1C[C@@H](C1=O)[C@H](c1ccccc1)O # Smarts: Unknown # Reference code: ATESOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.04649208 51.81182604 55.32173386 C 57.74088162 50.63592739 55.63416495 C 57.25733044 49.39428401 55.22487896 C 56.06715174 49.31159586 54.49856504 C 55.36569098 50.47795325 54.19271320 C 55.85085465 51.72197677 54.60137545 H 59.63091517 52.84213088 54.95459881 H 58.01653632 53.06871951 56.75785416 H 58.66626387 50.69014752 56.21140655 H 57.80687800 48.48821400 55.48034889 H 55.68551176 48.34146540 54.18076900 H 54.43009538 50.42134238 53.63583615 H 55.29565940 52.63137350 54.37871704 H 59.10524474 53.31810192 52.59568693 C 59.92724142 56.22089933 50.32332654 C 60.24058158 56.14764524 51.68274616 C 59.18421484 56.38139473 52.74189264 C 59.25939323 55.02090629 54.93120944 C 58.50506284 53.87282798 53.32957806 C 58.79800304 53.54559502 54.82127266 N 58.99644958 55.23297624 53.60137114 O 56.58229791 54.13478123 55.68983097 O 59.65965813 55.75181069 55.81977865 H 58.90773967 56.45907475 50.01527056 H 56.93740441 54.94721415 56.08486108 H 59.47070067 57.21243168 53.40375359 H 58.22780600 56.65138337 52.26701616 H 57.44203291 53.84457608 53.05304686 C 62.19593534 55.68600348 49.74307764 C 60.89782264 55.99418572 49.34496298 C 61.55445689 55.83361813 52.05483172 C 62.53623541 55.60258759 51.09420078 Br 63.53263360 55.36963059 48.42118125 H 60.64461854 56.05243110 48.28813572 H 61.81566268 55.76916478 53.11239654 H 63.55601109 55.36342840 51.38983473 NAME = C23H29NO2S:GW5000.v0 # Number of atoms: 56 # Common name: Unknown # InChI=1S/C23H29NO2S/c1-15(2)22-14-21(20-10-8-7-9-11-20)19(6)24(22)27(25,26)23-17(4)12-16(3)13-18(23)5/h7-15,19,22H,1-6H3/t19-,22-/m1/s1 # SMILES : CC([C@H]1C=C([C@H](N1S(=O)(=O)c1c(C)cc(cc1C)C)C)c1ccccc1)C # Smarts: Unknown # Reference code: HOLJIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.61699144 24.41253713 19.22699271 H 29.13083377 24.99471432 18.45375925 C 29.58986401 25.99965846 20.33002517 C 29.25031139 24.53611034 23.41245370 C 29.52237356 23.21900331 22.96791902 C 28.42835042 22.41039983 22.62905309 C 27.10747461 22.84446002 22.71392900 C 26.87950422 24.14856697 23.15779251 C 27.91640242 25.01349224 23.51296364 C 25.96266093 21.93455044 22.36234185 C 27.53834811 26.40240850 23.95265637 H 28.96763161 25.28871753 20.89419982 H 28.63209575 21.39628948 22.28100641 H 25.85482005 24.51819640 23.22853122 H 25.17570656 22.47142853 21.81635782 H 26.45142043 26.52757708 23.89062527 H 26.29394383 21.08931585 21.74691672 H 27.86360660 26.60517617 24.97935414 H 25.50063675 21.52099014 23.27153277 H 29.32366547 28.00859809 19.50651105 H 27.85683022 27.00639035 19.48791054 C 28.75533373 27.25385004 20.06921232 H 28.42797939 27.71359726 21.01003242 H 29.44640341 29.34501087 22.36668530 H 29.58103034 28.92440291 24.09944639 H 28.01453208 27.16098844 23.31899254 H 30.60127912 25.97628540 18.38216379 S 30.58558478 25.66533971 23.83307158 C 30.83197999 26.27637274 21.22010696 C 30.88692048 22.59432268 22.81232945 O 30.26320972 26.39362357 25.04761317 O 31.85436000 24.95681482 23.79004607 H 31.38478935 25.32279157 21.31470799 H 31.52853633 23.15564268 22.12179719 H 31.43140453 22.55192227 23.76217593 H 30.77287450 21.57458420 22.42620990 H 33.90472345 31.62533687 18.95494296 H 32.42794657 29.66844353 19.28529460 C 31.14975806 28.08863870 22.86316615 C 31.94099599 28.33749308 21.59452628 C 31.75694861 27.34021072 20.71556566 C 32.78594021 29.52496237 21.41036891 C 33.44808015 30.12198562 22.49819769 C 34.27246355 31.23054584 22.31387618 C 34.44717213 31.77413098 21.04040296 C 33.78658667 31.19978842 19.95163545 C 32.96281838 30.09248759 20.13535251 C 30.14531524 29.19238163 23.19907166 N 30.47532324 26.78079731 22.57888490 H 31.83326784 27.96673567 23.72101748 H 32.24122974 27.26776238 19.74366007 H 33.33372744 29.70216501 23.49758685 H 34.78238912 31.67092178 23.17074199 H 35.08746904 32.64430453 20.89759313 H 30.66384054 30.14155387 23.38724205 NAME = C12H10N2O2S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H10N2O2S/c1-9-2-4-10(5-3-9)13-8-11-6-7-12(17-11)14(15)16/h2-8H,1H3/b13-8+ # SMILES : Cc1ccc(cc1)/N=C/c1ccc(s1)N(=O)=O # Smarts: Unknown # Reference code: EXIWIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.62090787 53.78840898 39.09593781 O 42.71519047 53.29896332 40.94102533 N 42.43527843 53.12416517 39.74620218 C 45.50904999 49.08629533 38.50628465 H 45.62450678 48.54538654 37.55008909 C 44.56137167 50.17183951 38.49794239 C 43.78627862 50.60257659 37.42296951 H 43.83055329 50.13564715 36.44089455 C 42.95468342 51.68754914 37.74682308 H 42.26303724 52.18924731 37.07623611 C 43.12064020 52.05737923 39.06682307 C 50.06972578 44.58900608 39.78544544 H 50.27828319 44.29683690 40.82179212 H 49.71157777 43.69330791 39.25508166 H 51.01840957 44.88236436 39.31600967 N 46.15137998 48.76854963 39.57632635 C 49.05407996 45.69648750 39.71757552 C 48.87704347 46.44095374 38.53983546 H 49.51017955 46.23235778 37.67550845 C 47.92618057 47.45064582 38.45610880 H 47.84019775 48.03586863 37.54021428 C 47.11521895 47.75893029 39.56700449 C 47.31728208 47.04585355 40.76096098 H 46.71110030 47.30744503 41.62752091 C 48.25654739 46.02246461 40.82382775 H 48.38580170 45.47224227 41.75707450 NAME = C15H13FO3S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H13FO3S/c1-12-7-9-14(10-8-12)20(17,18)19-15(11-16)13-5-3-2-4-6-13/h2-11H,1H3/b15-11- # SMILES : F/C=C(\c1ccccc1)/OS(c1ccc(cc1)C)([O])[O] # Smarts: Unknown # Reference code: ASUHUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.66494383 43.37185578 39.05851989 H 29.39543800 42.72889734 38.22363379 C 31.39184978 44.61827987 37.78929534 C 30.79516491 44.55587940 36.51931967 H 29.72917956 44.34449717 36.43313690 C 31.54679680 44.80126221 35.37236088 H 31.06863417 44.75501718 34.39398835 C 32.89883165 45.13315928 35.47630485 S 30.52443630 46.50974032 40.46804310 O 30.99968091 44.92998179 40.20166089 O 30.77115530 47.28190856 39.27398454 O 31.16169470 46.81292480 41.72224351 C 30.62476469 44.31251610 39.00689693 C 32.74908489 44.96614505 37.88545942 H 33.21358877 45.03759759 38.86763975 C 28.77685307 46.32622527 40.68792175 C 27.92748073 46.51491443 39.59756653 H 28.33939256 46.81581762 38.63602531 C 26.55744567 46.32366101 39.76932998 H 25.88753843 46.47167929 38.92150165 C 26.02664925 45.94931078 41.01024609 C 26.90853886 45.77126054 42.08934614 H 26.51235550 45.48420651 43.06434789 C 28.27780302 45.95202978 41.93854625 H 28.96013876 45.81120187 42.77488813 C 24.54739389 45.74950998 41.19473722 H 24.13757578 46.47882958 41.90842080 H 24.33013957 44.75008911 41.59705422 H 24.00357009 45.86133727 40.24945464 H 33.48310147 45.33727601 34.57939586 C 33.49316537 45.22122652 36.73706343 H 34.54498181 45.49185916 36.82718563 NAME = C13H10F2O2S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H10F2O2S/c14-11-3-1-10(2-4-11)9-18(16,17)13-7-5-12(15)6-8-13/h1-8H,9H2 # SMILES : Fc1ccc(cc1)CS(=O)(=O)c1ccc(cc1)F # Smarts: Unknown # Reference code: FACQEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.66158516 53.14959408 43.86842506 H 50.21251662 53.07991358 50.69736259 H 51.14785640 52.52647886 52.97234473 S 50.77315766 55.23632819 48.86984737 O 50.92684381 56.66512659 48.64149879 O 49.47523773 54.59317008 48.73225365 C 51.95711296 54.35856071 47.77189467 H 51.92053157 53.30759250 48.08519335 C 51.58888297 54.54592738 46.33311466 C 50.70894587 53.65561868 45.70233253 C 50.34189437 53.83500173 44.37063180 C 50.86330591 54.92295521 43.68027887 C 51.73028322 55.83233805 44.27479547 H 52.11144055 56.67395298 43.69928228 C 52.08633778 55.63704134 45.60727466 F 50.51560107 55.10237690 42.38200766 C 51.41291573 54.85918841 50.49851591 C 50.96807312 53.71237205 51.16125711 C 51.47629393 53.40605988 52.42155657 C 52.41997954 54.26185487 52.98254246 C 52.35599544 55.71102045 51.07907261 H 52.94297136 54.77440394 48.01514362 H 52.75332514 56.34860169 46.09362917 C 52.86884638 55.41173479 52.33924021 H 53.59810879 56.05563108 52.82757372 H 52.66568963 56.61223887 50.55187862 F 52.91533413 53.96808179 54.20545455 NAME = C10H14:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H14/c1-9(2)7-5-6-8-10(3)4/h5-6H,1-4H3 # SMILES : CC(=C=CC=C=C(C)C)C # Smarts: Unknown # Reference code: FACXOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.35138513 30.95624380 35.46029553 H 31.74003206 29.94437819 35.03846535 H 31.97530795 31.68355143 35.35117783 C 30.92365811 29.27436957 37.68143809 H 31.13870090 29.12840787 38.74526514 H 31.22214238 28.36501893 37.13650340 H 29.83464232 29.37945355 37.55594356 C 31.64162135 30.48426964 37.12803148 C 32.42083813 31.22588174 37.87871047 C 32.73789445 33.13728990 39.39797300 H 31.67343908 33.38170487 39.31904284 C 33.19915145 31.97470263 38.63575894 H 34.26360625 31.73028591 38.71469147 C 35.01338703 35.83762910 40.35227491 H 34.79833829 35.98358677 39.28844851 H 34.71490451 36.74698127 40.89720802 H 36.10240364 35.73254694 40.47776391 C 34.29542829 34.62772997 40.90568961 C 33.51620914 33.88611456 40.15501633 C 34.51597146 34.31950000 42.36923694 H 35.58567334 34.15576440 42.57342101 H 34.19702670 35.16762915 42.99525410 H 33.96175233 33.42845431 42.68254938 NAME = C12H6Br4O:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H6Br4O/c13-7-4-5-11(10(16)6-7)17-12-8(14)2-1-3-9(12)15/h1-6H # SMILES : Brc1ccc(c(c1)Br)Oc1c(Br)cccc1Br # Smarts: Unknown # Reference code: FADFEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.79757821 33.37792066 35.47421763 H 41.06828334 33.40162956 33.33041501 C 44.17427600 32.53165702 38.32817820 H 43.71095677 32.14262852 37.42264025 C 44.84531272 31.66650721 39.19065624 H 44.90601778 30.60520818 38.96020489 C 45.43386545 32.17559057 40.34482481 C 45.36215410 33.53398463 40.65022087 Br 44.58334157 36.23825537 40.18328447 Br 45.37332683 34.87889815 35.42198011 Br 40.52363179 33.99039053 38.27491398 O 43.44512580 34.80573631 37.80899360 C 42.84524557 34.36939029 36.65267583 C 41.49003886 34.00486961 36.64370916 C 40.84935291 33.65529380 35.45635645 C 41.56624958 33.67110112 34.26095707 C 42.91236138 34.03281621 34.24293244 H 43.47444058 34.05051789 33.31167138 C 43.54388888 34.38099899 35.43557335 C 44.09075068 33.89480357 38.61444251 H 45.82246168 33.92955938 41.55220696 C 44.68930772 34.38917453 39.78158444 NAME = C10H12O2(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H12O2/c11-7(12)6-3-9(6)5-10(9)4-8(10)1-2-8/h6H,1-5H2,(H,11,12)/t6-,9-,10-/m0/s1 # SMILES : OC(=O)[C@@H]1C[C@@]21C[C@@]12CC21CC2 # Smarts: Unknown # Reference code: FAFDEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.31725106 18.07380726 25.12429622 H 19.61273138 18.36374947 25.75311103 C 17.85845423 19.96303043 22.97669030 H 17.26913475 19.41271819 23.71060430 H 17.62999208 19.72404776 21.93802587 O 22.72810560 19.40284811 27.76356166 O 24.29867563 20.52138654 26.57360534 C 22.04679474 20.94438864 26.03923559 C 20.63654274 21.20266414 26.59896466 C 20.83804852 20.20849426 25.53738722 C 20.29678027 19.85173509 24.22985056 C 20.63102946 20.08887566 22.78468464 C 19.25198097 20.32698410 23.32669682 C 18.23632255 21.40837219 23.30533718 C 23.00558714 20.20563773 26.89348526 H 22.48081279 21.69976612 25.38570341 H 20.19080381 22.16420914 26.34560609 H 20.46009272 20.84263140 27.61248823 H 21.24661589 20.95708482 22.54046166 H 20.79041861 19.21638400 22.14876506 H 17.89615722 21.81627610 24.25732074 H 18.25705727 22.12470765 22.48393619 H 24.85260029 19.98481243 27.17317260 NAME = C14H19NO3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H19NO3/c1-10-9-17-7-4-11(10)14-12(8-13(16)18-14)15-5-2-3-6-15/h8,11,14H,1-7,9H2/t11-,14+/m0/s1 # SMILES : O=C1C=C([C@H](O1)[C@H]1CCOCC1=C)N1CCCC1 # Smarts: Unknown # Reference code: ATOZAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.48594114 24.21590792 12.07477210 H 21.20108882 23.21151199 12.42084938 C 20.31164670 25.00713995 11.49267245 H 20.17712244 24.82096875 10.42112857 H 19.37641533 24.73037957 12.00058200 C 20.67997366 26.46275634 11.81239837 H 19.82115953 27.14362949 11.78817605 H 21.42621023 26.83348528 11.09483098 C 21.30170689 26.36040210 13.20811238 H 20.52170955 26.41745576 13.98660396 O 25.83619388 22.90110203 14.95394823 H 23.72664332 22.76549090 13.07134303 O 24.75584559 24.83190941 15.48585326 N 21.94364718 25.03757226 13.20112987 C 24.90623582 23.64518157 14.74043771 C 23.82086121 23.57912950 13.78072170 C 23.03397798 24.68613493 13.91707276 C 23.56884429 25.51483568 15.07227712 H 23.86238636 26.52091224 14.72113345 C 22.58203270 25.66788576 16.24582380 H 21.65754996 26.10486350 15.82329913 C 22.18454133 24.32215941 16.88634987 H 21.73283789 23.65665517 16.13511306 H 23.08446742 23.82535046 17.27364625 C 21.19354897 24.55067520 18.02484760 H 20.97554156 23.61278948 18.55155665 C 22.01118879 26.72075882 18.45070275 H 21.07727541 27.18702180 18.06770120 C 23.02816444 26.61504023 17.33967759 C 24.18788298 27.27670077 17.38974402 H 24.95574612 27.18437681 16.62309669 H 24.41809027 27.92628235 18.23516440 H 22.30233226 24.09658740 11.34006867 H 22.03473404 27.15346619 13.40918598 O 21.69967078 25.44282802 19.01356173 H 22.38974028 27.33576394 19.27549287 NAME = C12F18:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12F18/c13-7(14,15)1-2(8(16,17)18)4(10(22,23)24)6(12(28,29)30)5(11(25,26)27)3(1)9(19,20)21 # SMILES : FC(c1c(c(c(c(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)(F)F # Smarts: Unknown # Reference code: HTFMBZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 3.30618955 8.09255367 21.28384672 C 2.30446645 7.30645092 21.89393495 C 4.48569056 7.40120082 20.54311395 C 2.01136603 5.87677573 21.35725376 F 4.71359011 6.18187133 21.08431979 F 5.62600106 8.10139648 20.74560250 F 4.32053788 7.24614163 19.21956137 F 2.65663161 4.88287932 21.98885964 F 2.32096728 5.80997114 20.04147204 F 0.68315388 5.62620684 21.42551708 F 4.23536421 9.83788091 19.33074193 C 1.44661816 7.88384695 22.85534614 C 0.62487405 6.96790606 23.80593210 F 1.27705221 5.79620239 23.98859027 C 3.34041128 9.48596079 21.50938442 C 4.16215541 10.40190167 20.55879846 F 3.50997725 11.57360534 20.37614026 C 1.48083989 9.27725408 23.08088384 C 2.48256298 10.06335682 22.47079560 C 0.30133889 9.96860691 23.82161662 C 2.77566337 11.49303203 23.00747675 F 0.07343930 11.18793640 23.28041078 F -0.83897161 9.26841124 23.61912811 F 0.46649159 10.12366611 25.14516920 F 2.13039777 12.48692841 22.37587085 F 2.46606213 11.55983665 24.32325847 F 4.10387552 11.74360095 22.93921343 F 0.55166527 7.53192681 25.03398864 F 5.41138984 10.67861789 20.96615788 NAME = C10H15NOPS:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H15NOPS/c1-8-9-6-4-5-7-10(9)13(14,12-8)11(2)3/h4-8,13H,1-3H3/t8-/m1/s1 # SMILES : C[C@H]1O[P@](c2c1cccc2)([S])N(C)C # Smarts: Unknown # Reference code: FAMHAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.73904969 21.72583157 29.82848123 C 22.32983265 21.57552525 31.29079791 H 21.89565212 21.45141190 29.17238849 H 23.23866866 18.90160852 29.73395359 H 22.05454597 20.53435857 31.50691669 H 23.16017010 21.86396877 31.94745600 H 21.46726875 22.21676261 31.50843063 N 24.66803781 24.13261992 27.72952984 C 23.96494036 23.47556130 26.63399042 C 25.01026101 25.52871604 27.49780195 H 23.84372222 22.40610417 26.84158609 H 24.55135805 23.57372843 25.70802725 H 25.67605141 25.60730088 26.62467145 H 24.11209285 26.14135885 27.30960280 H 25.52777829 25.92425836 28.37830706 H 27.13806467 21.77818833 28.50610453 H 27.34869367 19.28777563 28.48692878 S 25.53836215 24.49069022 30.61073788 P 24.61867333 23.45845708 29.25703915 O 23.02948916 23.11518043 29.53932225 C 23.96876990 20.92405097 29.46017881 C 25.06294842 21.71527521 29.10893639 C 26.28909553 21.14459720 28.76313316 C 26.40306874 19.75590546 28.75927030 C 25.30609730 18.95617053 29.10721859 C 24.08635972 19.53270885 29.46311231 H 25.40726607 17.87093356 29.10041418 NAME = C11H10BrNO2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H10BrNO2/c1-11(2)10(14)15-9(13-11)7-3-5-8(12)6-4-7/h3-6H,1-2H3 # SMILES : O=C1OC(=NC1(C)C)c1ccc(cc1)Br # Smarts: Unknown # Reference code: FAMSOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.82893166 34.18308667 18.49990051 C 17.88221746 33.50867529 17.87608917 C 16.98427493 32.73700592 20.41319662 C 16.37385768 33.80729776 19.76297414 H 18.22317301 33.81685923 16.88975848 H 16.63751138 32.43454681 21.39952143 H 15.55252398 34.34371977 20.23363249 O 18.20340030 30.58781731 21.73112718 N 19.66737834 30.21810164 20.01541944 C 18.69765380 30.92153779 20.46827836 C 18.97447296 29.49866339 22.16112621 C 19.97722238 29.21214563 21.03553073 C 21.41311751 29.39430589 21.55186846 C 19.75388953 27.79662755 20.48051884 H 21.56898846 30.41253627 21.92921019 H 21.61451763 28.68390598 22.36325906 H 22.11938467 29.21730321 20.73166500 H 18.73229711 27.68101791 20.09782745 H 19.92034314 27.05234254 21.26913513 H 20.45470488 27.61460315 19.65674176 O 18.79714297 28.97093448 23.22257460 C 18.48502588 32.44264650 18.53180189 C 18.04271531 32.04713950 19.80450180 H 19.30759197 31.90055006 18.06760330 NAME = C12H10BrNO:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H10BrNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2 # SMILES : Nc1ccc(cc1)Oc1ccc(cc1)Br # Smarts: Unknown # Reference code: FANYID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.03706760 44.87251585 45.13921240 H 45.11250883 45.01412441 44.06000289 C 46.19146946 44.65041299 45.88507817 N 42.62911609 45.21445176 45.02365736 H 42.67637884 44.99783140 44.03433441 H 41.75329843 44.91777652 45.43938459 C 44.86654079 44.53601968 47.90181604 H 44.81359639 44.40606265 48.98215498 C 43.71209768 44.75793828 47.15603771 H 42.74650841 44.80974679 47.66139693 C 46.10513891 44.47998060 47.26548800 H 47.16648236 44.60910978 45.40086808 H 46.20223121 41.96151535 47.19669167 O 47.26946270 44.32931810 48.02133575 Br 49.56584879 38.85648005 49.26164801 C 48.81971631 40.56600990 48.85485436 C 47.11015371 41.89602046 47.79307064 C 48.90060304 42.96540809 49.02978507 H 49.37132989 43.88031893 49.38707081 C 47.65854327 40.64701539 48.09195798 H 47.17633675 39.74171147 47.72763496 C 49.44606180 41.72053999 49.32691742 H 50.35381006 41.64917307 49.92312655 C 47.73261837 43.05678512 48.26311703 NAME = C14H17N3O2(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H17N3O2/c1-9(18)17-13(14(19)15-2)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8,13,16H,7H2,1-2H3,(H,15,19)(H,17,18)/t13-/m0/s1 # SMILES : CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C # Smarts: Unknown # Reference code: ATRYMA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.12706170 21.57663754 41.29410643 C 18.79091245 22.94757606 40.90038591 C 18.49514293 22.85722421 38.67025126 C 18.08314461 22.56112865 37.36878549 C 18.68088699 23.26750777 36.32998142 O 22.09771935 21.42874767 40.07497902 N 22.06470960 22.80449688 41.89752814 N 18.09422565 22.33153815 39.87968323 H 21.32245203 19.77231574 42.11212880 H 22.28498167 20.68910014 43.30419284 H 23.08499646 19.79037900 41.98045240 H 18.62509955 22.66312463 41.93409730 H 17.32542986 21.80249998 37.17081456 H 18.38563412 23.05884042 35.30209166 H 22.26407502 22.90203421 42.88975874 H 17.40032813 21.60757862 40.00152558 C 22.06286442 24.04130055 41.14947066 C 23.06506060 24.99541631 41.80881473 C 24.57559910 26.91103080 41.40457439 C 20.64988914 24.70346077 41.12741280 C 19.65329869 23.88533474 40.37850711 C 19.66313600 24.24611520 36.58246855 C 20.06792024 24.53846879 37.87936780 C 19.48333828 23.84348260 38.95110111 O 23.26327366 24.97633040 43.02461887 N 23.65833243 25.87850569 40.95984641 H 22.35651306 23.79171750 40.11879390 H 24.64428433 26.84251314 42.49517167 H 25.57687758 26.76593287 40.97585343 H 24.21151252 27.91061068 41.12975230 H 20.74036634 25.70382811 40.67575344 H 20.33361905 24.85626454 42.16930901 H 20.11090221 24.77831299 35.74345848 H 20.82864466 25.30000166 38.05840226 H 23.47434296 25.77851038 39.96857852 NAME = C10H9N3O2S(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H9N3O2S/c1-16(14,15)10-12-6-4-9(13-10)8-3-2-5-11-7-8/h2-7H,1H3 # SMILES : CS(=O)(=O)c1nccc(n1)c1cccnc1 # Smarts: Unknown # Reference code: FAQSUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.62717555 44.25633634 30.46870033 C 29.28679944 43.21473801 31.39682211 H 28.96051988 42.22482906 31.08416906 C 32.16094469 42.44069010 33.69884707 C 31.39343842 41.08107148 31.87642606 H 30.79625242 40.91997110 30.97874788 C 32.25315523 40.08675061 32.32971910 H 32.33257825 39.13351800 31.80861689 N 32.98888594 41.49263208 34.14516711 C 31.33441322 42.29819008 32.56889941 C 33.02947437 40.33881854 33.46259457 H 33.72132148 39.58235604 33.84011497 S 30.42991177 47.32833274 32.72860977 N 30.79209206 44.64717922 32.56577802 C 30.44870883 43.40361977 32.15900537 C 29.98787979 45.63187345 32.19169200 N 28.87984902 45.57564710 31.45643080 H 32.13207853 43.37353287 34.26392165 O 30.78155605 48.07702292 31.53428269 O 29.36845001 47.79211260 33.60518156 C 31.91200114 47.09276019 33.70745936 H 32.18734859 48.10647709 34.02214216 H 31.68656568 46.46696404 34.57543799 H 32.69848998 46.65013645 33.09038444 NAME = C7H12O2S2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C7H12O2S2/c1-10-7(11(2)9)5-3-4-6(7)8/h3-5H2,1-2H3/t7-,11-/m0/s1 # SMILES : CS[C@@]1(CCCC1=O)[S@@](=O)C # Smarts: Unknown # Reference code: FARBIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.90623822 36.09387245 26.86085540 H 29.12175638 36.28702769 26.11978121 S 29.21553662 35.12178360 28.24039819 O 27.72775588 35.14978420 30.97731699 O 28.33127328 34.07493500 27.62828358 C 27.23564881 35.78307333 30.06664239 C 25.75730311 36.05826749 29.84251482 H 25.32562893 35.09896115 29.50908121 H 27.27125090 37.75202473 27.31792371 S 28.88264946 37.91920235 29.55489531 C 28.03508311 36.43925977 28.91424409 H 25.25800229 36.32619229 30.78116167 C 25.69166430 37.11110153 28.73288896 H 25.70627150 38.12076184 29.16544727 H 24.78835965 37.02700552 28.11698603 C 26.97101257 36.87281519 27.90165094 C 29.87422131 37.32691779 30.95604501 H 29.24276814 36.89135823 31.73687327 H 30.69038293 35.46803124 26.42066173 H 30.33463239 37.02598736 27.24783849 H 30.62912414 36.59996378 30.64086095 H 30.37079822 38.22647066 31.33958007 NAME = C14H12O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H12O3/c1-2-12-16-13-10-6-4-3-5-9(10)7-8-11(13)14(15)17-12/h3-8,12H,2H2,1H3/t12-/m0/s1 # SMILES : CC[C@@H]1OC(=O)c2c(O1)c1ccccc1cc2 # Smarts: Unknown # Reference code: FARVIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.41623181 35.43896710 42.67263537 C 29.82071837 33.33231891 42.55618704 H 29.30691614 33.10602270 43.49044856 H 30.36288971 31.26376677 42.18606590 H 31.51516206 33.70770440 36.42548019 C 33.25694135 32.41397478 36.14087011 H 32.71866263 31.48590915 36.38161030 C 33.34984201 32.60990970 34.62780505 H 33.87109560 31.76387491 34.16335754 H 33.89920027 33.52565716 34.37850233 H 32.35321529 32.67815219 34.16930640 O 32.37510756 33.20341589 38.22009565 C 32.52975046 33.54178421 36.83684800 O 33.27770810 34.74661108 36.67835914 O 33.13796525 36.95832049 37.01600555 C 32.77344280 35.85218503 37.34353537 C 31.28677588 36.57096381 39.23673374 H 31.38584967 37.59039052 38.86672413 C 30.62116861 36.28945677 40.40132483 H 30.15290066 37.08781042 40.97714627 C 30.54441898 34.95433648 40.89202357 C 30.41928048 32.28768530 41.81763815 C 31.07081544 32.55937722 40.63238002 H 31.53236012 31.76082807 40.05432180 C 31.14989836 33.88819747 40.15017028 C 31.80759647 34.21702027 38.93173801 C 31.89729513 35.53237383 38.48533058 H 34.25771300 32.33451577 36.58973071 NAME = C16H15N3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H15N3/c1-19-9-3-6-16(19)8-7-13-4-2-5-14(10-13)15(11-17)12-18/h3,6-10H,2,4-5H2,1H3/b8-7+ # SMILES : N#CC(=C1CCCC(=C1)/C=C/c1cccn1C)C#N # Smarts: Unknown # Reference code: ATUKUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.22895568 36.40720595 25.31261961 H 39.29500079 37.44520068 25.00751265 C 38.99123157 35.32774501 24.46726343 H 38.83212631 35.29429976 23.39516842 C 38.75699481 32.85375837 24.66868039 H 37.86324160 32.38988140 25.10688370 H 39.62393225 32.20392687 24.84820392 H 38.60707210 32.93806928 23.58799710 N 38.97677238 34.18293645 25.20963957 C 39.77858198 31.76653129 34.73872266 C 40.04482452 34.03435412 33.92816778 C 39.82558883 32.65999751 33.63528403 C 39.65246519 32.20939312 32.32847403 C 39.68938155 33.10610621 31.22823921 H 39.85597633 34.16436344 31.43805310 C 39.49220775 32.72059841 29.91576128 C 39.47010694 33.72069491 28.89633407 H 39.63058272 34.74656880 29.23710028 C 39.24765432 33.49869754 27.56371048 H 39.08068216 32.47069279 27.23622819 C 39.20529152 34.49865168 26.54916800 C 39.36245052 35.89478949 26.61118185 H 39.55295068 36.46413523 27.51411753 C 39.38404776 30.75177681 32.06221996 H 38.29579710 30.58213691 32.15095898 H 39.84793686 30.13049344 32.83950974 C 39.28286930 31.26135335 29.59005091 H 39.73444717 31.02182706 28.61700941 H 38.19954801 31.07623865 29.47692638 C 39.85979415 30.34195531 30.66840238 H 40.95921419 30.38845317 30.63332028 N 39.73596198 31.01931330 35.63514574 N 40.22474150 35.16674693 34.14588440 NAME = C15H8N2O3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C15H8N2O3/c16-7-10-1-2-12(5-11(10)8-17)20-13-3-4-14-15(6-13)19-9-18-14/h1-6H,9H2 # SMILES : N#Cc1cc(ccc1C#N)Oc1ccc2c(c1)OCO2 # Smarts: Unknown # Reference code: FAYFER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.08938872 43.98446991 49.86677784 H 44.82511893 44.38098203 48.88889901 C 44.46447864 42.84146249 50.35012617 H 43.70645392 42.34230581 49.74916503 C 46.40612653 46.34033254 49.03685893 C 46.89819175 46.66784401 46.68371190 H 47.47438156 46.43718172 45.79039930 C 47.15912102 46.02969339 47.91056847 O 46.73982559 45.74277432 50.25971310 C 44.13421908 41.13676069 52.07550785 C 46.14787085 42.45653716 53.66909672 C 44.79112738 42.30899237 51.60575105 C 45.78153184 42.96139449 52.38502405 C 46.41000365 44.11018057 51.90170931 H 47.16950572 44.61392292 52.49570783 N 43.58078122 40.17674757 52.43560291 N 46.46183347 42.06218573 54.71854613 C 45.36871851 47.28833948 49.02225751 H 44.79661052 47.51810891 49.91810998 C 45.13501690 47.90332469 47.80784342 C 45.88046247 47.60064681 46.66603195 C 44.48159420 49.26954424 46.16693948 H 43.56181559 49.28244817 45.56907101 H 44.95260907 50.26765521 46.21152689 O 44.17272599 48.83181058 47.50504407 O 45.40740877 48.32769822 45.59942966 H 47.95653875 45.29382742 47.99258913 NAME = C10H10ClN3O3S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H10ClN3O3S/c11-8-1-3-10(4-2-8)18(16,17)14-6-5-9(15)7-13-12/h1-4,7,14H,5-6H2/b13-7- # SMILES : [N][N][CH]C(=O)CCNS(=O)(=O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: FAYMEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.33204572 34.50657783 22.19064143 C 20.46643069 34.84104551 21.22809787 H 20.63200064 35.92251519 21.16936151 H 20.17518635 34.47163879 20.23456942 N 17.15027404 35.12299049 24.65131464 N 17.98405415 35.40421559 23.93415570 C 18.93533135 35.61284009 23.05627686 H 19.41822270 36.58528288 23.07160172 Cl 28.75130025 35.58179765 21.49563119 O 22.17475480 36.91697170 22.86266109 C 24.49572146 35.73904220 22.95636110 C 24.89283567 36.56819372 21.90724145 C 26.20999132 36.52148455 21.45161731 C 27.10970263 35.64496388 22.05839806 C 21.76694031 34.12565304 21.64584196 H 24.17381044 37.25272421 21.46096874 H 26.53876937 37.16180994 20.63550630 H 21.64070742 33.04082378 21.53388013 H 22.58484431 34.42536466 20.97544067 S 22.81216437 35.80105363 23.54456244 O 22.79961206 35.71440152 24.99099332 N 22.20965173 34.34426045 23.02527572 C 26.71674758 34.81655624 23.11491912 C 25.40182432 34.86441513 23.56375195 H 21.65608735 33.91112985 23.76273910 H 27.43844611 34.14590259 23.57701333 H 25.07911815 34.23036125 24.38817859 NAME = C12H12O4(3):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H12O4/c13-11-9(4-5-15-11)7-2-1-3-8-10(7)6-16-12(8)14/h3-4,7,10H,1-2,5-6H2/t7-,10+/m0/s1 # SMILES : O=C1OC[C@H]2C1=CCC[C@H]2C1=CCOC1=O # Smarts: Unknown # Reference code: FEDGUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.82548279 30.83028027 21.00441672 C 38.31353617 31.53591778 19.93285581 C 39.31646482 32.55555510 19.54393881 C 40.09201212 31.39048157 21.44160159 H 39.91438898 31.95884117 22.36573056 O 40.96649128 36.02780846 23.37671700 C 39.09155752 33.63897879 18.79056170 C 40.12832323 34.70854770 18.63000419 C 40.79435496 34.44981355 21.66940770 C 39.54247283 34.71133164 22.08301144 C 39.58064757 35.71509946 23.18680033 C 41.71955884 35.28799057 22.48515066 H 38.10766813 33.78059565 18.33671009 H 40.26202967 34.94578646 17.56238392 H 39.72402302 35.63732918 19.07172436 H 38.61330172 34.28823219 21.70851147 H 39.03804812 36.64277230 22.94136693 H 39.17240303 35.32710229 24.13441886 C 40.59072471 32.28037636 20.28843649 H 41.24602450 31.66305481 19.64955486 H 40.76114055 30.55186042 21.66383756 O 42.92489971 35.36216131 22.43500584 C 41.48765687 34.35636423 19.25587865 C 41.36530724 33.57342912 20.59433392 H 42.08016210 35.26688637 19.41433472 H 42.06152628 33.72764128 18.55874637 H 42.38860761 33.32694627 20.91638650 NAME = C15H11BrO2(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H11BrO2/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-10,17H/b9-4+ # SMILES : Brc1ccc(cc1)C(=O)/C=C/c1cccc(c1)O # Smarts: Unknown # Reference code: FEDSUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.83827298 43.76743564 34.78870097 Br 43.54749808 46.17208683 31.85846678 C 47.07572562 45.55227384 39.45416657 H 47.54767898 44.56555091 39.49693715 C 46.49232811 45.87347223 38.27863109 H 46.00233073 46.83639048 38.14188274 C 46.53296944 44.92737977 37.14155257 C 45.79234070 45.28413253 35.88634184 C 44.80984551 46.28396635 35.81939486 H 44.53897215 46.85789616 36.70428784 C 44.13337002 46.54774581 34.62964349 H 43.36375531 47.31594548 34.58733869 C 44.45543462 45.81036576 33.49125890 C 45.42954761 44.80976002 33.52672431 H 45.66769484 44.24384193 32.62803948 C 46.08338873 44.55040132 34.72512059 O 48.51508043 45.99110066 44.09418971 H 48.83583304 45.09736598 43.89299872 C 47.79224120 45.79326218 41.78720402 H 48.20649694 44.78483004 41.71208564 C 47.90146275 46.50416677 42.98365370 C 47.37155763 47.79511694 43.07886417 H 47.46379219 48.33977247 44.01729714 C 46.73782791 48.35719273 41.96974020 H 46.32738249 49.36388010 42.04655078 C 46.62380709 47.65571635 40.77425293 H 46.12680858 48.11886334 39.92357796 C 47.15269111 46.35447338 40.66592460 NAME = C20H32N2O6:GW5000.v0 # Number of atoms: 60 # Common name: Unknown # InChI=1S/C20H32N2O6/c1-3-5-7-9-11-13-27-19-15-18(22(25)26)20(16-17(19)21(23)24)28-14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3 # SMILES : CCCCCCCOc1cc(N(=O)=O)c(cc1N(=O)=O)OCCCCCCC # Smarts: Unknown # Reference code: HUFBAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.50369244 30.23649652 18.65939700 C 24.15480247 29.90648594 19.59261448 H 24.33602948 30.96977715 19.82514580 C 22.82705131 29.47194671 20.21930541 H 22.64823685 28.40857397 19.98883310 H 22.90876232 29.53176899 21.31714179 C 21.63374883 30.30482022 19.74930901 H 20.69776028 29.96966124 20.21621920 H 21.76648756 31.36769955 19.99811402 O 33.66468094 29.20943972 17.26640820 O 34.08612275 31.04572822 16.15177682 N 33.53732767 30.42035302 17.05694406 C 32.62759045 31.15965695 17.95394043 C 31.52843495 30.45526847 18.43271619 H 31.43027451 29.41804631 18.12651952 H 29.14995698 29.08805430 18.18653765 H 26.60507513 29.45780127 18.33099345 O 29.48122857 30.44400083 19.73499669 C 30.58958567 31.05517680 19.27918090 C 29.19874122 29.10233696 19.28951826 H 30.01242636 28.43275160 19.61343976 C 27.87432260 28.68657523 19.90261804 H 27.71815080 27.62451988 19.65270450 H 27.96307955 28.73912775 20.99894234 C 26.67955818 29.51925613 19.43052895 H 26.86120576 30.57846840 19.66820002 C 25.35472653 29.07728102 20.05606562 H 25.43534835 29.13680350 21.15481935 H 25.17487589 28.01317001 19.82405770 O 33.97659165 33.11919492 17.84776542 C 32.86823481 32.50802236 18.30358504 C 34.25907207 34.46087487 18.29319937 H 33.44536689 35.13044014 17.96928740 C 35.58346715 34.87663470 17.68004403 H 35.73963612 35.93869969 17.92991839 H 35.49467684 34.82404487 16.58372426 C 36.77825071 34.04397729 18.15212492 H 36.59661336 32.98476026 17.91446723 C 38.10307486 34.48595451 17.52657512 H 38.02243982 34.42645367 16.42782107 H 38.28294214 35.55005874 17.75860153 O 29.79313275 34.35375761 20.31634429 O 29.37166787 32.51747121 21.43096770 N 29.92048596 33.14284468 20.52581378 C 30.83022820 32.40354231 19.62882742 C 31.92938741 33.10792992 19.15005223 H 32.02755214 34.14515040 19.45625385 H 34.30789479 34.47518881 19.39617814 H 36.85274537 34.10544303 19.25165908 C 39.30298816 33.65671975 17.99000010 H 39.12174202 32.59343867 17.75743679 C 40.63075100 34.09124893 17.36332924 H 40.80959306 35.15460861 17.59384019 H 40.54904480 34.03146704 16.26549030 C 41.82402550 33.25832406 17.83330574 H 42.76002935 33.59347067 17.36641757 H 41.69125599 32.19545764 17.58446177 H 39.38418040 33.71396547 19.08931203 H 41.95407194 33.32660413 18.92322179 NAME = C6H11N3O3:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C6H11N3O3/c1-7-4(10)6(5(11)12-3)8-9(6)2/h8H,1-3H3,(H,7,10)/t6-,9-/m0/s1 # SMILES : CNC(=O)[C@@]1(NN1C)C(=O)OC # Smarts: Unknown # Reference code: FEHVOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 27.18658302 30.23315820 27.25413267 N 26.93911757 32.85494722 29.41007893 C 27.06612338 32.50779176 28.00252489 C 26.46570818 31.19644798 27.49997274 N 25.11145101 31.21881873 27.41371203 H 24.67364386 32.11254358 27.63052329 C 24.32781471 30.06397244 27.02926009 H 23.61674202 29.78447090 27.81930849 H 23.76901457 30.25420997 26.10218527 H 25.01966018 29.23143359 26.86075777 C 28.39688655 32.85660983 27.35196327 O 28.20964389 32.93572724 26.01392970 C 29.40067957 33.20602120 25.24525257 H 29.07234476 33.24222855 24.20338284 H 30.13403969 32.40397927 25.39195392 H 26.29429924 32.18281020 29.84593971 C 26.56951480 34.94104321 28.20098566 H 27.63799696 35.08382566 28.41974192 H 26.35472209 35.24133780 27.16697635 H 25.98096395 35.56927779 28.87978892 O 29.44108100 33.06059669 27.92318533 H 29.84575927 34.16210438 25.54684441 NAME = C13H11NOS(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H11NOS/c1-16(15)13-9-5-3-7-11(13)10-6-2-4-8-12(10)14-16/h2-9H,1H3 # SMILES : C[S@@]1([O])[N]c2ccccc2c2c1cccc2 # Smarts: Unknown # Reference code: FEMXEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.74314742 19.57696046 20.18999831 S 15.77210761 22.66166459 25.10038312 O 15.78084587 21.76191052 26.25158875 N 14.99958739 22.29088880 23.80822417 C 14.83670909 20.85826395 21.90900694 H 13.76336426 20.85482029 22.09367031 C 15.64821568 21.59433419 22.79499221 C 14.98647024 24.18528493 25.60716711 H 15.37469491 24.48178829 26.58630444 H 13.92197369 23.93574115 25.68204865 H 15.14832899 24.95678627 24.84944786 C 17.58671999 20.89280112 21.50572743 H 18.66393875 20.87398949 21.34665666 C 16.77796163 20.15350390 20.65698346 H 17.22173989 19.57696905 19.84642627 C 17.42141590 23.06100136 24.62064426 C 19.24015454 22.79464599 23.08405822 H 19.65912650 22.40760883 22.15757184 C 17.90281005 22.48378519 23.42081763 C 17.05501581 21.64366899 22.57421613 C 18.21862745 23.86554073 25.44425516 H 17.81707143 24.25690614 26.37856812 C 19.52653412 24.14535679 25.07692617 H 20.15211762 24.77394776 25.70908071 C 20.03026159 23.60293528 23.88671823 H 21.05410388 23.82039883 23.58282737 NAME = C12H10IN3O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H10IN3O2/c13-8-3-1-7(2-4-8)9-5-17-12-10(18-9)11(14)15-6-16-12/h1-4,6,9H,5H2,(H2,14,15)/t9-/m1/s1 # SMILES : Ic1ccc(cc1)[C@H]1COC2=[N]=CN=C([C]2O1)N # Smarts: Unknown # Reference code: FEQKIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.70570548 45.57825035 36.80968526 H 34.24306277 46.32675017 36.16263526 N 34.48701990 44.30191206 36.47891885 C 35.03395319 43.37509150 37.28479690 C 35.81152153 43.75239603 38.39643832 C 35.98731308 45.11799228 38.60728927 O 36.74176620 45.58447337 39.64294306 C 37.55536300 44.57737852 40.25745950 H 37.88490899 44.99255920 41.21666955 C 36.78377527 43.27136539 40.47584473 H 35.89270115 43.48702510 41.09082039 O 36.34302766 42.76419407 39.19993012 C 37.63567458 42.23068206 41.14827075 C 37.53536170 42.02686737 42.52806408 H 36.80140967 42.58915787 43.10782417 N 34.79048559 42.05898236 37.02118258 H 35.33420682 41.35061099 37.49421250 H 34.37933963 41.83939084 36.12338363 C 39.39705355 40.56072567 41.05582705 H 40.11897686 39.98613144 40.47843154 C 39.28516719 40.37710012 42.43544247 I 40.52549572 38.97460068 43.40341316 H 38.44172496 44.38020104 39.63126758 C 38.57428487 41.48986373 40.42044686 H 38.65348547 41.62926624 39.34255163 C 38.35678513 41.10692779 43.17942850 H 38.26518183 40.95651378 44.25340534 NAME = C16H12(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C16H12/c1-2-6-12-11(5-1)15-9-10-16(12)14-8-4-3-7-13(14)15/h1-10,15-16H/t15-,16+ # SMILES : C1=C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 # Smarts: Unknown # Reference code: FEVCAK01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.96077845 29.54443043 36.78372423 H 28.02637723 31.97502929 37.33706739 C 31.97862974 32.23443915 41.74127248 C 30.67998470 32.25750153 41.25036233 C 29.08255893 29.32532835 39.99875384 C 28.66359856 28.92028769 38.72370615 C 28.31850813 31.23391870 38.08257511 C 28.72730874 31.63233896 39.34834017 C 29.54106138 31.31214182 41.62604085 C 29.10889162 30.67938504 40.30508494 C 28.38083994 32.20428736 42.06513010 H 32.27678284 31.49059221 42.48165464 H 29.38365898 28.58444961 40.74092153 H 28.63528899 27.85933532 38.47558808 H 29.83350811 30.57087218 42.37714572 H 27.91809510 32.08011820 43.04192053 C 31.21423915 34.14300431 39.82518139 C 32.52410763 34.12604867 40.32443912 C 32.90326821 33.17934651 41.27488245 C 28.83935152 33.06425920 39.86700903 C 30.29832794 33.21046063 40.29366428 C 28.01747184 33.11144223 41.15432307 H 30.91887782 34.88101735 39.07787267 H 33.24872380 34.85725100 39.96630064 H 33.92363208 33.17213940 41.65801664 H 28.53631318 33.81052623 39.12510782 H 27.21503857 33.83536520 41.27964703 NAME = C8H7BrO4:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H7BrO4/c1-3(10)12-5-2-4(9)6(11)8-7(5)13-8/h2,5,7-8H,1H3/t5-,7+,8-/m1/s1 # SMILES : CC(=O)O[C@@H]1C=C(Br)C(=O)[C@@H]2[C@H]1O2 # Smarts: Unknown # Reference code: FEVKOG01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 116, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.84646266 31.18261722 26.37471826 C 32.37629965 29.78823689 26.52687168 C 32.52640716 29.32254154 27.95379917 O 33.71045664 29.69855065 25.93977841 C 33.75636871 29.38563730 24.60469885 O 32.76995856 29.18752665 23.93022083 C 35.18080006 29.35454365 24.12356567 H 31.52090327 31.46716251 25.37406748 H 31.72158846 29.09734856 25.97116847 H 33.11568459 28.40958649 28.08732806 H 35.22785718 28.84305982 23.15870712 H 35.53700850 30.38656514 23.99797535 H 35.83587425 28.86706927 24.85408546 C 32.46772969 30.29501284 29.06436554 C 32.27520718 31.75467794 28.76313261 O 31.35447829 29.42344647 28.75442050 H 32.96814933 30.09265741 30.01392644 Br 31.16348655 33.83056295 27.11312728 O 32.53582240 32.60435721 29.59728114 NAME = C7H11NO5:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C7H11NO5/c1-3(10)8-5-6(11)4(2-9)13-7(5)12/h4-6,9,11H,2H2,1H3,(H,8,10)/t4-,5-,6+/m0/s1 # SMILES : OC[C@@H]1OC(=O)[C@H]([C@@H]1O)NC(=O)C # Smarts: Unknown # Reference code: FEXGOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.13996243 26.82236396 30.06836081 O 21.65793577 30.12341685 29.63186689 H 24.21724053 29.76525458 29.24339085 H 21.71463774 31.06943144 29.83912212 C 23.97535685 28.53771740 30.98062981 C 22.83358655 29.32904760 31.65646954 O 23.36795188 30.66840191 31.85337728 C 21.52549328 29.42160558 30.86701775 H 22.61405633 28.92637624 32.65524613 H 20.76216291 29.89183945 31.50872111 H 21.19080403 28.40615390 30.62081170 H 26.46267733 29.55833124 29.00953519 H 28.64628252 29.08476514 29.48524467 C 24.44258441 30.89826030 31.03792071 C 24.72600808 29.63254595 30.20920238 O 25.00790591 31.95831326 30.99149143 N 26.12904992 29.40258315 29.95229774 C 27.05340083 29.37077356 30.97163323 O 26.71037963 29.35286970 32.15015031 C 28.50418739 29.36107637 30.53738766 H 24.63760747 28.14120508 31.76232439 H 28.91757494 30.36683425 30.69388760 H 29.06309262 28.66883908 31.17591021 NAME = C8H11NO2(2):GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H11NO2/c10-7-4-5-9-6(7)2-1-3-8(9)11/h1-2,6-7,10H,3-5H2/t6-,7+/m0/s1 # SMILES : O[C@@H]1CCN2[C@H]1C=CCC2=O # Smarts: Unknown # Reference code: FEZJOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.46411970 17.25568898 18.11964393 O 25.34737810 19.42722808 15.87080417 C 24.29375739 18.53726731 16.22445306 C 23.24449007 18.29765721 15.12637733 C 21.96143786 17.93101796 15.89150815 H 25.95838565 18.96051814 15.28169215 H 24.70077852 17.57809092 16.59316950 H 23.12128130 19.23589231 14.56713931 H 23.54119767 17.51745035 14.41489972 H 21.77689078 16.84921537 15.94070778 N 22.20189061 18.42938800 17.25499639 C 21.45319864 17.96807706 18.29713799 C 21.91502039 18.36466253 19.69350652 C 23.35054427 18.78562319 19.78593637 C 24.05562297 19.15266416 18.71332853 C 23.45568803 19.17470750 17.34784908 H 21.70222611 17.50314895 20.34178200 H 21.25094650 19.16913450 20.05711317 H 23.81284529 18.79715675 20.77507537 H 25.09032279 19.48818299 18.79218002 H 23.29973820 20.23280440 17.04543660 NAME = C12H13NO:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H13NO/c14-12-6-5-9-7-8-13(12)11-4-2-1-3-10(9)11/h1-4,9H,5-8H2/t9-/m0/s1 # SMILES : O=C1CC[C@H]2CCN1c1ccccc21 # Smarts: Unknown # Reference code: FEZYEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.37322761 23.58748702 29.07444967 H 22.78757351 22.53719378 28.90199398 H 21.97256847 22.76129018 26.71389551 H 20.48127689 24.83618557 27.28428765 H 21.05200532 24.62974663 25.62618896 C 22.89051470 25.93863489 28.90884980 C 22.39881762 23.54119633 28.67926270 C 22.34108405 23.71114875 27.12551412 C 21.38047597 24.84740251 26.65187051 H 22.36574764 26.58318725 25.70700623 H 21.38267767 27.00508909 27.12642643 O 22.14182449 26.70053626 29.49719203 C 22.04915630 26.24799566 26.70150564 H 24.34171336 24.36231056 29.26960010 H 24.22968273 22.09227671 25.72860225 H 26.55560655 22.77663511 25.16293623 H 27.37317737 25.04430366 25.75845888 C 23.27822517 24.57465229 29.43914723 C 23.73382669 23.99003291 26.62659714 C 24.20444215 25.27147971 26.95002485 C 24.58291999 23.09403531 25.98022788 C 25.89139934 23.47783247 25.66805613 C 26.35187167 24.75302130 26.00269653 C 25.50381620 25.66254777 26.64157964 H 25.83657901 26.66742471 26.90022742 N 23.26297740 26.17582214 27.55751920 NAME = C23H19NO3S:GW5000.v0 # Number of atoms: 47 # Common name: Unknown # InChI=1S/C23H19NO3S/c25-23-20-14-8-7-9-17(20)15-16-21(23)22(18-10-3-1-4-11-18)24-28(26,27)19-12-5-2-6-13-19/h1-16,22,24-25H/t22-/m0/s1 # SMILES : Oc1c(ccc2c1cccc2)[C@H](c1ccccc1)NS(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: ATAHOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 11.19962315 29.99373120 25.04978236 H 12.19183459 29.76744697 25.13328911 O 9.53558745 31.63649155 24.17764224 C 10.28790469 28.81573789 24.99216265 H 9.28013229 29.25121709 25.08903594 C 10.32195945 28.05439633 23.67930471 C 9.11730567 27.71700815 23.05595894 H 8.17512695 28.00298550 23.52620751 C 9.11005693 27.03240570 21.83983632 H 8.16175522 26.77900586 21.36603540 C 10.31443209 26.68536035 21.22823905 H 10.31330893 26.16073975 20.27304262 C 11.52332126 27.01704010 21.84415108 H 12.46864514 26.75409792 21.37019470 C 11.52549589 27.69003346 23.06356320 H 12.47757874 27.94240040 23.53211111 C 11.37552356 30.95613941 22.42750021 C 12.72010728 30.94485300 22.04751059 H 13.48801221 31.25170650 22.75634138 C 13.05315466 30.55539667 20.75174534 H 14.09783909 30.54655401 20.44211996 C 12.05063297 30.18482730 19.85210876 H 12.31607352 29.87654421 18.84110463 C 10.71031598 30.21507425 20.24053885 H 9.92906641 29.92958858 19.53724893 C 10.36382497 30.60462281 21.53312252 H 9.32552049 30.63187596 21.85590321 O 10.32673810 29.87933845 27.67908435 H 10.53711718 30.32712393 26.82808028 C 10.51801533 28.54595936 27.49497537 C 10.66725945 27.75523181 28.67441764 C 10.63199842 28.33736903 29.96635553 H 10.49327589 29.41337121 30.05158325 C 10.77101521 27.55171428 31.09110636 H 10.74282153 28.00840497 32.08031552 C 10.95210691 26.15483824 30.96883660 H 11.06030469 25.54358854 31.86500370 C 10.99383071 25.56589822 29.72343485 H 11.13466820 24.48837249 29.62630932 C 10.85418147 26.34166528 28.54344905 C 10.89621000 25.76845347 27.24801218 H 11.04049169 24.69289680 27.14467319 C 10.74808281 26.55877294 26.13119462 H 10.76635147 26.10037370 25.14372386 C 10.55000360 27.95793757 26.22728810 O 11.94777091 32.30890629 24.59528684 NAME = C7H12N2OS:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C7H12N2OS/c1-4(2)7(3)5(10)8-6(11)9-7/h4H,1-3H3,(H2,8,9,10,11)/t7-/m0/s1 # SMILES : CC([C@]1(C)NC(=S)NC1=O)C # Smarts: Unknown # Reference code: FICWAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.44726892 35.51088994 32.64321081 N 29.70030019 33.67720482 33.57945113 C 28.89316379 33.80706288 32.46465155 C 29.36287023 35.09843253 31.75210634 C 28.20724332 36.11140938 31.76042184 C 29.86037834 34.75185008 30.31369639 C 30.92155387 33.64530278 30.32369123 C 30.36925589 35.98468890 29.55765860 H 30.99173043 36.35828853 32.54486672 H 27.38234221 35.74139447 31.13922157 H 27.83448748 36.25844620 32.78163182 H 28.96673032 34.36701856 29.79620039 H 30.54430927 32.71622819 30.76998356 H 31.81788184 33.95356052 30.88019301 H 31.23291151 33.41178436 29.29738522 H 31.25381571 36.42290619 30.04445894 H 29.60818010 36.76847886 29.45933816 H 30.67544041 35.69894759 28.54284350 C 30.64295437 34.69685836 33.70920101 H 29.63506175 32.92366398 34.25516087 H 28.53229435 37.08449132 31.37297971 S 31.74786495 34.84276936 34.92642331 NAME = C7H6N2O5:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C7H6N2O5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3 # SMILES : COc1cccc(c1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: FIHMAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.30150895 8.52516986 12.73784168 O 8.29005562 8.66140051 10.52300365 O 6.11583496 8.87495048 10.57331154 N 9.67928161 7.52300019 12.41000383 N 7.18957756 8.50823340 11.04971170 C 8.24548131 6.73158290 14.23531609 C 8.31452428 7.37564977 12.98380667 C 7.14915885 7.82641878 12.36676411 C 5.90441514 7.64964726 12.97150895 H 5.02060129 8.01606111 12.45682807 C 5.83840535 7.01498866 14.20445251 O 9.42842691 6.33084750 14.75240705 H 4.87251343 6.87163575 14.68615428 C 6.99426702 6.55649839 14.83857150 H 6.92006527 6.06214974 15.80432819 C 9.42762246 5.67132229 16.02004632 H 8.85156011 4.73457370 15.98164274 H 9.02867296 6.32575360 16.80959377 H 10.47682495 5.44587899 16.22891568 NAME = C4H6N4:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C4H6N4/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,5,7)(H2,6,8) # SMILES : Nc1ccc(nn1)N # Smarts: Unknown # Reference code: FIJKEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 19.07733570 31.10835710 34.74744732 H 18.47295500 30.38134199 34.38113928 H 18.77442885 32.04598777 34.49703837 N 19.60926115 32.15829526 36.74161727 C 19.62053109 29.75354999 36.71592877 C 19.41901274 31.00316633 36.09030949 H 20.16428077 28.82111976 38.57820191 N 20.02478161 32.15829526 38.00750289 N 20.55670705 31.10835710 40.00167284 C 20.01351166 29.75354999 38.03319139 C 20.21503001 31.00316633 38.65881067 H 21.16108775 30.38134199 40.36798089 H 20.85961390 32.04598777 40.25208179 NAME = C11H6N6(2):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H6N6/c12-2-8-1-10(4-13,5-14)3-11(6-15,7-16)9(8)17/h1,3,17H2 # SMILES : N#CC1=C(N)C(CC(C1)(C#N)C#N)(C#N)C#N # Smarts: Unknown # Reference code: FIKJAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.86417985 25.08917687 21.95953801 N 24.93077351 24.95700545 21.59844086 H 19.92905350 24.28445933 21.21000428 H 18.80084352 25.33066866 22.07670531 C 20.41573531 24.53533193 23.30049612 C 21.94996076 24.34691607 23.16406492 C 22.70467947 25.67052808 22.82447363 C 19.82167637 23.21572329 23.56774960 C 20.06930029 25.44787456 24.40514623 C 23.07255505 26.40626483 24.05480026 C 23.96000346 25.28612379 22.14366057 N 19.37282118 22.15825841 23.73561666 N 19.78755724 26.18349835 25.25778578 H 22.37529228 23.91804184 24.07760415 H 22.11847235 23.63442671 22.34712203 C 21.90774945 26.61425867 21.90342732 C 19.96016306 27.23954717 20.68596523 N 22.58942967 27.71236697 21.48820895 N 19.44600814 28.02120977 19.98624541 H 22.09208771 28.42939635 20.97014792 H 23.43108389 28.00574402 21.96854966 N 23.38148166 26.99485499 25.00663538 NAME = C14H10N4(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10N4/c1-3-9-15-11(5-1)13-7-8-14(18-17-13)12-6-2-4-10-16-12/h1-10H # SMILES : c1ccc(nc1)c1ccc(nn1)c1ccccn1 # Smarts: Unknown # Reference code: FIPZIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.39451207 24.13280020 29.73396637 C 35.21902654 23.38189595 29.79768424 C 34.19470567 23.83144910 30.63131631 H 35.11472112 22.47141219 29.20869134 H 37.22048576 23.81435200 29.09292125 C 34.38274999 25.00062113 31.36018165 C 35.60023463 25.68706556 31.22972623 H 33.25991708 23.27647706 30.71231038 H 33.61993800 25.39895715 32.02563098 C 37.06962118 27.63507281 31.86126549 C 37.22211600 28.79009055 32.59823266 N 37.36764714 31.12368594 34.16958172 C 35.85562909 26.93910182 31.98297869 N 34.86242497 27.36926186 32.78671592 N 35.00871585 28.47770338 33.49382275 C 36.15240764 29.18734534 33.41729457 C 36.22435857 30.41537593 34.24615297 C 35.14815230 30.80195011 35.06032734 C 37.46452343 32.23545148 34.90429952 C 36.44927182 32.69989419 35.74287301 C 35.26765543 31.96199002 35.81767289 H 34.44872478 32.28758973 36.45931598 H 38.40538754 32.78488284 34.81774317 H 34.25120821 30.18669115 35.07835585 H 37.84221298 27.24841002 31.19931992 H 38.12579035 29.39600794 32.56965020 H 36.58607418 33.61453349 36.31862264 NAME = C10H14O2(3):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H14O2/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-/m1/s1 # SMILES : OCCC[C@H](c1ccccc1)O # Smarts: Unknown # Reference code: FIQNOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.64192359 44.16244023 44.73171522 C 44.11448628 45.92964593 44.01559703 H 44.06413312 45.62995776 42.95228592 H 45.17473021 45.88244663 44.32590010 C 43.59293771 47.34938352 44.17518247 H 43.61680325 47.58949269 45.25143878 H 42.53513804 47.37222055 43.86708747 C 45.04242413 51.66479371 40.34931299 H 44.75184178 51.75669663 39.30259185 C 44.40215648 48.36591117 43.36675908 H 44.40866790 48.07489144 42.30427304 O 43.92168270 50.31735124 44.79451263 H 43.47311640 49.68220498 45.37345895 C 43.86070652 49.80537830 43.45705874 H 42.80801919 49.80235723 43.11157932 C 44.64726515 50.73366044 42.55792680 C 44.29385554 50.86163988 41.20949709 H 43.41839611 50.33040687 40.83009014 H 46.73714272 52.99189575 40.16384904 H 45.45328246 48.37765036 43.69705259 C 45.75988692 51.43469579 43.03606492 H 46.02559536 51.35241203 44.08883488 C 46.50671709 52.24283523 42.17763495 H 47.36826703 52.78841838 42.56354510 C 46.15384195 52.35839551 40.83207254 NAME = C40H39NO4SSi:GW5000.v0 # Number of atoms: 86 # Common name: Unknown # InChI=1S/C40H39NO4SSi/c1-31-24-27-35(28-25-31)46(42,43)41(30-34-16-8-4-9-17-34)33(3)40(39-29-26-32(2)44-39)45-47(36-18-10-5-11-19-36,37-20-12-6-13-21-37)38-22-14-7-15-23-38/h4-29,33,40H,30H2,1-3H3/t33-,40-/m0/s1 # SMILES : Cc1ccc(o1)[C@H]([C@@H](N(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: HUKXUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 104.98858268 119.41858709 108.29231575 H 104.81751065 119.73461346 107.26300017 C 106.29183349 119.32495132 108.79017628 H 107.13919398 119.57895516 108.15388924 S 107.86799960 118.37371543 113.84005144 N 106.47532096 118.98430676 113.16065419 C 105.72130962 120.13981621 113.71128943 H 104.85505395 120.21641069 113.03775736 C 105.20350266 119.92681451 115.13557760 H 104.76698211 118.92518677 115.24232790 H 106.00458613 120.03362070 115.87712781 C 105.67922401 118.06601622 112.32915236 H 104.71921242 117.84878023 112.82652527 H 106.22935599 117.12095565 112.25347255 C 105.43410782 118.58884775 110.93156931 C 104.13306332 118.70285046 110.43569418 H 103.28821233 118.47099223 111.08609200 C 103.90845054 119.11439549 109.12017982 C 106.51431524 118.91403271 110.10156595 H 107.52890202 118.85111369 110.49425559 C 107.40790592 117.29430778 115.19194617 C 107.52818441 117.74474438 116.50831982 H 107.93600236 118.73559910 116.69960535 C 107.13824043 116.91677968 117.55714133 H 107.23826537 117.27380007 118.58338518 C 106.62465155 115.63361117 117.31939292 C 106.52609133 115.19731565 115.99073894 H 106.14388343 114.19720406 115.78099127 C 106.91905950 116.01109112 114.93082807 H 106.86725336 115.64101576 113.90849216 C 106.22892391 114.73705452 118.46103614 H 105.52208766 113.96237918 118.13938911 H 105.76695057 115.30612636 119.27813284 H 107.10938277 114.22582793 118.87925687 H 100.28139536 120.75377447 114.63878035 H 99.96668320 120.00506076 112.28376394 C 105.75183628 122.89404688 108.98279464 H 104.99699479 122.13685021 108.72938817 H 106.35710309 123.08763079 108.09001586 H 105.22823527 123.82343275 109.25161787 Si 104.42632966 123.42507459 113.72913613 O 105.99240603 122.05892845 111.24726656 C 106.96292184 121.76699819 112.17554884 C 108.19595223 121.92598092 111.61199579 C 107.97650825 122.35236270 110.26468958 C 106.62260500 122.43748983 110.09043801 O 105.77451056 122.54629615 114.14490010 C 106.51759003 121.46756853 113.56302831 H 107.43036376 121.37910069 114.16385087 H 104.42634717 120.65910197 115.37415287 C 103.99263902 124.27660079 115.34813629 C 104.53830157 123.85137668 116.57054783 H 105.26612206 123.03936650 116.57491041 C 104.17047757 124.46036935 117.77215754 H 104.60763975 124.11869782 118.71113901 C 103.24708980 125.50703979 117.77195280 H 102.95964140 125.98416440 118.70929995 C 102.69644250 125.94523307 116.56541625 H 101.97924958 126.76665013 116.55868469 C 103.06821983 125.33490172 115.36736001 H 102.63331235 125.69583408 114.43312146 C 102.96677714 122.33903844 113.21749599 C 102.04634539 121.91171236 114.19251917 H 102.15985077 122.24811967 115.22455146 C 100.98043066 121.07273628 113.86496233 C 100.80391733 120.65305086 112.54517032 C 101.70033042 121.07303101 111.56083961 H 101.56849025 120.75128831 110.52763594 C 102.77199707 121.90156524 111.89471202 H 103.47317513 122.20039903 111.11704293 C 104.79343487 124.70307296 112.40043651 C 103.76821994 125.26152777 111.61781152 H 102.73882523 124.92095191 111.74485006 C 104.04375677 126.23986677 110.66005106 H 103.23398209 126.65940416 110.06210682 C 105.35650483 126.67167607 110.46217349 H 105.57579022 127.42892222 109.70897585 C 106.38811517 126.12668046 111.23014735 H 107.41643757 126.45414362 111.07506706 C 106.10642676 125.15890538 112.19382132 H 106.92351391 124.73322995 112.77777366 O 108.58871682 119.49206240 114.41720477 O 108.47286128 117.53402255 112.82437778 H 109.14360541 121.75267472 112.10960450 H 108.72738249 122.58421489 109.51744496 NAME = C8H10N4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H10N4/c1-11-5-3-9-7(11)8-10-4-6-12(8)2/h3-6H,1-2H3 # SMILES : Cn1ccnc1c1nccn1C # Smarts: Unknown # Reference code: FITQUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 17.17727599 18.05837355 21.25449755 N 19.16788993 19.06040935 21.03133693 C 18.02465442 19.04156350 21.72291716 C 19.05370540 18.06815503 20.09801111 C 17.83580517 17.43772070 20.21691959 C 15.84352027 17.69906456 21.71978046 H 19.84901345 17.85775493 19.39074906 H 15.16136118 18.55128624 21.63341587 H 19.85574324 21.56986600 21.77158408 H 15.48222812 16.86848777 21.10423486 N 18.54764869 20.91062645 23.28970240 N 16.55703476 19.90859065 23.51286302 C 17.70027026 19.92743650 22.82128279 C 16.67121929 20.90084497 24.44618884 C 17.88911952 21.53127930 24.32728036 C 19.88140442 21.26993544 22.82441949 H 15.87591123 21.11124508 25.15345089 H 20.56356350 20.41771376 22.91078408 H 15.86918145 17.39913400 22.77261587 H 20.24269657 22.10051223 23.43996509 H 18.34379763 22.34952871 24.87275893 NAME = C9H10N2O2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H10N2O2/c1-11-5-3-6-7(12)2-4-10-9(13)8(6)11/h3,5H,2,4H2,1H3,(H,10,13) # SMILES : O=C1CCNC(=O)c2c1ccn2C # Smarts: Unknown # Reference code: FIWGUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.42566831 16.13863294 22.03724622 H 20.88662471 16.88401464 21.30607214 H 19.51777376 16.43470508 20.27633152 O 20.89811682 18.38249381 19.23329265 O 17.68812964 22.43148642 21.70522679 C 18.47836899 18.42288769 22.63639016 C 18.03857362 19.72367404 22.56832014 C 18.47952791 20.25175123 21.32665742 C 19.20072060 19.22720945 20.66975382 C 19.98527047 19.19811975 19.41597624 C 18.55142245 21.05144918 18.44066583 H 17.59687545 20.50227235 18.50740984 H 18.56663891 21.53786495 17.45768365 C 18.61528555 22.11758143 19.53329484 H 19.63700743 22.52867277 19.58653895 H 17.94707019 22.95535158 19.29373674 C 18.22265031 21.64498079 20.92813478 N 19.18699571 18.12593360 21.49820656 N 19.67016993 20.12029552 18.45662368 H 20.26064715 20.05315800 17.63460423 H 18.34298985 17.66887802 23.40383544 H 17.46367511 20.26441713 23.31039787 NAME = C17H10O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C17H10O/c18-13-9-7-11-3-1-5-14-15-6-2-4-12(8-10-13)17(15)16(11)14/h1-10H/b9-7-,10-8- # SMILES : O=c1ccc2cccc3c2c2c(cc1)cccc32 # Smarts: Unknown # Reference code: FIXDOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.15360650 29.74539847 24.51674010 H 25.35672297 29.50662507 26.13074969 C 32.14296642 30.06645232 28.58302671 C 31.97365230 29.04433275 29.50607264 C 30.75636107 28.32802813 29.60068281 C 29.77360268 28.71800560 28.72224026 C 28.35742789 28.51920546 28.27939697 C 27.18777322 27.82687483 28.48460058 C 26.09945096 28.21946095 27.66896306 C 26.22549618 29.23547944 26.73237410 C 28.50021987 29.55300744 27.31419843 C 29.94122522 29.75529099 27.76484276 H 32.79627389 28.79612977 30.17647952 H 27.08440477 27.03724846 29.22725774 H 30.62052037 27.53411199 30.33347115 H 25.13699340 27.72060947 27.78113846 C 27.44725799 30.99790673 25.48009973 C 28.50013579 31.44243390 24.77467417 C 29.87670717 30.87373876 24.89429442 C 30.88704913 31.77815934 25.52190066 H 31.14482507 32.68360320 24.96637316 H 28.37976140 32.29425609 24.10029974 H 26.47424294 31.45925559 25.29022159 C 31.43553273 31.55845022 26.72800189 C 31.13274415 30.46190915 27.65370189 H 33.09762167 30.59359573 28.55154102 H 32.19371724 32.26340274 27.07994493 NAME = C14H10F2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C14H10F2/c15-11-5-1-3-9-7-8-10-4-2-6-12(16)14(10)13(9)11/h1-6H,7-8H2 # SMILES : Fc1cccc2c1c1c(F)cccc1CC2 # Smarts: Unknown # Reference code: FIXVOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 25, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.37033808 23.28720735 22.12532808 C 12.03253870 23.40003614 22.49329719 H 13.68752596 22.68712076 21.27428043 H 11.26456332 22.89569103 21.90773572 C 14.74798136 25.66525725 26.18049512 C 15.00567652 25.49170572 24.79741487 C 13.42452725 25.17802270 26.71186842 C 11.68674720 24.12322565 23.63559882 C 12.66150125 24.77650661 24.38850437 C 14.02145133 24.74491597 23.98979968 C 12.32799978 25.47460460 25.68180198 H 13.46018743 24.09067318 26.89932048 H 13.20784908 25.66341818 27.67262395 H 10.64612568 24.16913451 23.95817542 H 12.26330358 26.56567645 25.52645577 H 11.34540209 25.14196845 26.04155755 F 15.62958252 23.71697986 22.55789151 F 16.37223862 26.14216422 22.95288651 C 16.15645518 26.11294812 24.28903226 C 17.08163003 26.76758261 25.09341953 C 16.84290585 26.85443307 26.46211933 C 15.66704876 26.32492259 26.99536844 H 17.95847649 27.21593790 24.62964358 H 17.55830260 27.36491107 27.10605788 H 15.45024220 26.43843428 28.05797939 NAME = C13H9N3O2(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H9N3O2/c17-16(18)12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8H,(H,14,15) # SMILES : O=N(=O)c1ccccc1c1nc2c([nH]1)cccc2 # Smarts: Unknown # Reference code: FOBZUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 61.40706976 56.76034602 51.66794235 C 61.43718522 58.28005922 53.21537941 C 60.21724217 59.07620099 54.80024426 C 59.07067166 59.23344260 55.70478844 C 58.17932349 58.13778401 55.72751969 H 58.44586020 57.28293559 55.10988582 C 57.01414939 58.13857412 56.47862908 H 56.37175557 57.25861496 56.47139101 O 58.83654314 62.65871390 56.56614141 O 60.69113639 61.53126298 56.76185559 N 61.38150560 59.81218461 54.81302781 H 61.58302919 60.53154772 55.50485159 N 59.46212284 61.60239481 56.59089692 C 62.19014521 59.32736885 53.81432899 C 56.66337599 59.26094354 57.23485984 H 55.75203381 59.27337674 57.83062180 C 57.49280624 60.37149877 57.21458837 H 57.24396786 61.27219978 57.77103059 C 58.68452483 60.35224981 56.48153733 C 63.98430927 58.94749533 52.31206421 C 63.24878406 57.90767151 51.70078288 H 63.69591557 57.36783158 50.86650566 C 61.97683321 57.56127034 52.13711355 C 63.47111152 59.67698505 53.37957703 H 64.04078738 60.47921942 53.84713950 H 64.97899414 59.18437922 51.93557504 NAME = C12H14O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H14O2/c1-5-10-7-6-8-11(13-4)12(10)14-9(2)3/h1,6-9H,2-4H3 # SMILES : COc1cccc(c1OC(C)C)C#C # Smarts: Unknown # Reference code: HUZJUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.40230720 41.96452154 39.73986277 C 38.28979606 44.14565104 39.62932935 C 37.55852677 44.99606284 40.09122000 C 39.49741109 41.60378854 42.12762526 H 39.30697049 43.70314818 42.64574020 C 38.52402996 41.07392985 43.16497223 H 37.68847332 41.77416532 43.30012236 H 39.02924534 40.94565822 44.13124252 H 38.11726558 40.10433402 42.85246105 O 38.72137794 41.70643133 40.89239875 H 36.90832808 45.73845057 40.50185910 C 40.64749018 42.48398583 37.27744496 H 41.13701513 42.67833068 36.32383770 H 39.58791531 44.36577103 37.31079374 C 40.26594969 41.00423550 39.15922940 C 40.89050504 41.27518420 37.93874091 H 41.55658096 40.54272827 37.48787080 C 39.78799421 43.42560928 37.82085650 H 40.30169899 40.86955773 41.96562348 C 40.09673720 42.95612678 42.49316236 H 40.76581259 43.32124035 41.70280123 H 40.68528175 42.86912276 43.41706008 C 41.24059016 38.82760427 39.30032655 H 40.87071282 38.49536398 38.31742816 H 41.19978287 37.98991841 40.00355904 H 42.28329661 39.16946618 39.20143869 O 40.40709350 39.83784164 39.85764135 NAME = C16H12N2O2(3):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H12N2O2/c19-9-10-6-8-20-16(10)15-14-12(5-7-17-15)11-3-1-2-4-13(11)18-14/h1-8,18-19H,9H2 # SMILES : OCc1ccoc1c1nccc2c1[nH]c1c2cccc1 # Smarts: Unknown # Reference code: AVOSIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.26728965 56.87855772 42.71539857 C 38.43842196 58.14565571 42.18132136 C 37.32496491 58.91987354 42.45758044 C 37.07963948 60.36309944 42.09739658 O 37.26543415 60.66029705 40.72560509 C 36.43832161 58.07577957 43.19388554 C 37.04740259 56.86337380 43.32570687 N 39.81346503 59.57403542 40.84230176 C 40.95571045 59.87443714 40.20037328 C 42.06231364 59.03425373 40.13841236 C 41.96520140 57.79834593 40.78470167 C 42.84786874 56.67108486 40.95698301 C 42.70266830 54.48665246 42.08703336 C 42.13656425 55.71447539 41.73368108 N 40.88662562 56.22670688 42.02723707 C 40.75853155 57.47931360 41.46293068 H 38.21355175 60.42067000 40.55450025 H 36.03952862 60.61689095 42.34481190 H 37.72623227 60.99951865 42.73520091 H 36.76447179 55.92685088 43.79011063 H 40.97064190 60.84725155 39.70635592 H 42.96046477 59.33595318 39.60178767 H 42.15278143 53.75750336 42.68160049 H 40.14919135 55.76438056 42.54261267 H 35.45946983 58.34673550 43.57496154 C 44.15165160 56.38445461 40.53246100 C 44.71863396 55.16410961 40.88289361 C 43.99904744 54.22874687 41.65093958 H 44.71085645 57.10605979 39.93681722 H 45.73126271 54.92441875 40.56109370 H 44.46768638 53.27981390 41.91081328 NAME = C28H22INO2S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C28H22INO2S/c1-20-16-18-23(19-17-20)33(31,32)30-28(22-12-6-3-7-13-22)25-15-9-8-14-24(25)26(27(28)29)21-10-4-2-5-11-21/h2-19,30H,1H3/t28-/m0/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N[C@@]1(c2ccccc2)c2ccccc2C(=C1I)c1ccccc1 # Smarts: Unknown # Reference code: ATEGUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.61906227 25.51740766 23.63799684 H 35.40906588 24.77424903 23.74663332 C 33.79961447 25.49318261 22.50610676 H 33.96059289 24.73855681 21.73693687 O 33.10267922 28.79241874 20.48199879 O 32.27044280 31.15541504 20.77229512 I 30.93493042 30.84057358 25.42192014 S 32.75667913 29.90929279 21.33243808 N 31.49902607 29.44456007 22.33491323 H 30.94972467 30.27523337 22.56806124 C 35.05010319 29.06501815 26.68014823 H 35.62880494 29.00572959 25.76062008 C 35.67887168 29.37430797 27.88465472 H 36.75585139 29.54313027 27.90315812 C 34.93538245 29.46522446 29.06297649 H 35.42814459 29.70317079 30.00547433 C 33.55783416 29.24252544 29.02820100 H 32.97116819 29.30048948 29.94488973 C 32.92597012 28.94024477 27.82308396 H 31.85228609 28.75588522 27.80400621 C 33.66253192 28.85528612 26.63119699 C 33.00350829 28.52958152 25.35558002 C 33.42157023 27.42316533 24.47310912 C 34.43082628 26.47396865 24.63962681 C 32.76601572 26.42488232 22.35348827 H 32.12236418 26.40195834 21.47640700 C 32.60113509 27.39272048 23.33132569 C 31.52922596 28.47517864 23.44564398 C 31.94046508 29.13448874 24.76884141 C 30.15007718 27.79275692 23.53722840 C 29.72180982 27.21641679 24.73967212 H 30.34448428 27.29511280 25.63056653 C 28.50637129 26.53870047 24.80436623 H 28.18494266 26.09865316 25.74839944 C 27.70224927 26.42598136 23.66823650 H 26.74945153 25.89950238 23.72044637 C 28.12722670 26.99365858 22.46771821 H 27.50919701 26.91072944 21.57361786 C 29.34515777 27.67284866 22.40024880 H 29.67715546 28.11601273 21.46294938 C 34.17477354 30.26192010 22.35357438 C 35.25244534 29.37875091 22.37149852 H 35.21421187 28.47003274 21.77390075 C 36.36242687 29.67828335 23.16068461 C 36.40788913 30.84102359 23.93959091 C 35.30236130 31.70675719 23.91160872 H 35.31363032 32.61320746 24.51827621 C 34.19271263 31.42891821 23.12334006 H 33.34631340 32.11344031 23.09604482 C 37.60082087 31.15796479 24.79945626 H 37.29866097 31.34017989 25.84068718 H 38.11116808 32.06681295 24.44918376 H 37.20761380 28.98862526 23.17382191 H 38.33146446 30.34015192 24.79309172 NAME = C15H11ClO2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H11ClO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15H,9H2/t15-/m1/s1 # SMILES : Clc1cccc(c1)[C@H]1CC(=O)c2c(O1)cccc2 # Smarts: Unknown # Reference code: FOHBEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 49.28810765 41.28730330 41.28701986 C 48.46637695 40.58396092 42.17709770 H 47.39083775 40.57784251 42.00603987 C 49.03821989 39.89748708 43.24101012 H 48.39398891 39.34621161 43.92626794 C 50.42862751 39.89624338 43.43517487 H 50.86396850 39.34956378 44.27037244 C 51.23801596 40.60403880 42.56098643 H 52.31952647 40.64650102 42.68987798 C 50.68599997 41.31636180 41.48162324 Cl 48.47793417 43.57896377 34.19731029 H 51.42333405 43.24753272 38.76590168 C 49.50877281 42.28180650 39.13646931 C 48.69167998 43.10957769 38.17676063 C 47.76958664 44.05604744 38.63730021 H 47.59216336 44.15900633 39.70650193 C 47.07035649 44.84767722 37.72740464 H 46.34738433 45.57918164 38.08779412 C 47.28265170 44.71608497 36.35469126 H 46.74067730 45.33109520 35.63902670 C 48.20389984 43.76992378 35.90685437 C 48.90402046 42.96323980 36.80273485 H 49.60946619 42.22310150 36.42562290 O 48.66562830 41.92965218 40.25895938 O 52.75682394 42.22357896 40.72367837 C 51.53900409 42.16084617 40.61945108 C 50.76997958 43.00374290 39.61244100 H 50.48932203 43.95463680 40.09665745 NAME = C14H11ClN2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2 # SMILES : N#Cc1ncccc1CCc1cccc(c1)Cl # Smarts: Unknown # Reference code: FOHGAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.76993640 27.09358430 24.76580998 C 23.59017029 26.16631518 25.80163178 C 22.58514059 25.20383028 25.72060402 C 21.74297161 25.14416661 24.60912716 C 21.92749297 26.06790746 23.58168729 C 22.92819576 27.03678105 23.64934823 H 22.44906131 24.49009752 26.53289310 H 20.95364249 24.39843361 24.53860500 H 23.04400495 27.74913060 22.83261846 H 24.24250419 26.20317540 26.67558147 N 29.04870566 29.44224154 26.03852953 C 29.45856688 30.21434749 25.03000271 C 28.88843325 30.17713906 23.75432328 C 27.84150871 29.29234354 23.51596667 C 27.37970641 28.46275320 24.54241615 C 28.03375840 28.59540578 25.78773874 C 26.23179561 27.51283025 24.34904799 C 24.88437264 28.10667678 24.83445372 H 30.28397548 30.89335590 25.25361671 H 29.26437900 30.82815123 22.96579485 H 27.37816783 29.23389527 22.52994085 H 26.14617759 27.24637547 23.28595639 H 26.42152099 26.57921659 24.89741767 H 24.63921071 28.98872866 24.22529569 H 24.99976305 28.45515843 25.87061657 N 27.18991526 27.10102715 27.74480491 C 27.59832156 27.77808204 26.89019715 NAME = C10H5Cl4NS2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H5Cl4NS2/c11-7-3-1-6(2-4-7)8-5-16-9(15-8)17-10(12,13)14/h1-5H # SMILES : Clc1ccc(cc1)c1csc(n1)SC(Cl)(Cl)Cl # Smarts: Unknown # Reference code: FOHGEP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.28463099 24.19114864 16.62902092 C 13.67336161 27.10429330 19.70280846 C 12.24788666 26.17673144 18.27575387 C 12.98551096 25.04917664 18.61917481 C 11.11127209 26.23305051 17.34436149 C 10.37399463 27.42222532 17.21969272 H 10.66635292 28.28496561 17.81565643 C 9.28827444 27.50631598 16.35386747 H 8.72077773 28.43078016 16.26403751 C 8.92787393 26.39088293 15.59706643 C 9.64545425 25.19765330 15.69913098 H 9.35720651 24.33673943 15.09899516 C 10.72906214 25.12674388 16.56838212 N 12.66434591 27.32520904 18.89757711 S 14.20144946 25.44132818 19.74272062 S 14.51372429 28.32968555 20.63287751 Cl 7.57202451 26.48617408 14.51133808 C 13.47711164 28.46363482 22.14938661 Cl 14.33744457 29.70607553 23.10737849 Cl 11.81014123 29.00269114 21.81681149 Cl 13.40078716 26.93442321 23.08015680 NAME = C10H14N2O2(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H14N2O2/c1-10(2,3)12(14)7-4-5-9(13)8(11)6-7/h4-6H,11H2,1-3H3 # SMILES : [O]N(C(C)(C)C)[C]1C=CC(=O)C(=C1)N # Smarts: Unknown # Reference code: FOHQID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.90839469 9.74821527 22.42163471 C 19.54669163 10.60940724 23.05300567 C 20.99101986 12.59997811 23.15065863 H 21.55156616 13.35978989 22.61932570 C 20.32495086 11.65867491 22.42516653 H 20.34982352 11.66632985 21.33617731 H 23.40852490 13.65845651 23.11568177 H 21.21984680 15.22743138 23.06428239 N 21.59117742 13.51176893 25.36628589 O 21.50351614 13.43539084 26.62503717 C 20.94833316 12.58725841 24.58610857 C 19.53216439 10.60696328 24.54183940 C 20.20569431 11.57135720 25.25375652 H 20.19676477 11.58604374 26.34120760 N 18.82389697 9.57958783 25.07615787 H 18.58428953 9.55185817 26.05620952 C 22.45115194 14.69151380 24.83332592 C 23.66369790 14.14351556 24.06213739 H 24.20819916 13.41728556 24.67898654 H 24.34589157 14.97456105 23.83919750 C 22.96636251 15.44998773 26.06147583 H 23.58469535 14.81453844 26.70378983 H 22.14684424 15.84765845 26.66882378 H 23.57757280 16.28845495 25.70288476 C 21.56919653 15.64691162 24.01201003 H 20.68890735 15.94545528 24.59542219 H 22.14577173 16.55340472 23.78481290 NAME = C9H13NO2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H13NO2/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5H,3-4,10H2,1-2H3 # SMILES : NC=C1C(=O)CC(CC1=O)(C)C # Smarts: Unknown # Reference code: FOSDOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.31980634 23.44483088 18.65032917 H 7.20075344 22.74842582 19.84154450 H 7.46201755 24.81464871 21.30715561 O 12.22801615 22.15274608 19.34597013 O 9.30102820 20.30977552 22.58310325 N 11.23377920 18.85380943 21.57419963 C 10.83632237 21.14647509 20.98589318 C 11.29063198 22.26176198 20.13774976 C 9.69976728 21.26367782 21.88138749 C 11.53348201 19.94715090 20.88341973 H 10.42446261 18.94340091 22.21098487 H 12.37883020 19.90871858 20.19189012 H 11.77123886 18.00296986 21.47577027 H 7.95232153 22.40947929 22.26531502 H 8.61863467 21.82567115 19.30739092 C 10.55988521 23.58664790 20.29528936 C 9.07697599 23.47134368 20.70022494 C 8.99356574 22.60279966 21.97128893 C 8.51647733 24.86936308 21.00000862 H 11.10405809 24.15569505 21.07077455 H 9.45659606 23.14711865 22.81422719 H 8.57244299 25.51500792 20.11190018 H 10.68296946 24.14473840 19.35699896 H 9.07769555 25.35972638 21.80833584 NAME = C11H15BrO2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H15BrO2/c12-9-4-5-10(13)8-3-1-2-7(8)6-11(9)14/h7-9H,1-6H2/t7-,8+,9+/m1/s1 # SMILES : O=C1C[C@H]2CCC[C@@H]2C(=O)CC[C@@H]1Br # Smarts: Unknown # Reference code: FOSPEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 20.28855255 28.93691938 40.33843256 C 21.70547423 30.55358395 39.21687975 C 21.15335033 29.15468712 39.51739007 C 21.77200676 28.01320039 38.71097625 C 22.66154718 27.12277797 39.59302780 C 23.13605130 25.83216987 38.91294033 H 21.43469291 30.78911062 38.17693857 H 20.92994280 27.41336016 38.33662339 H 22.33902575 28.37706982 37.84086261 H 22.08369324 26.85778067 40.49420460 H 22.31493469 25.11839366 38.75988290 H 23.54896784 26.07138754 37.91894774 C 24.00021094 27.75886704 40.06821770 C 23.79995911 30.29406385 40.73614290 C 23.22909342 30.68189537 39.36771869 C 24.23682635 25.29948027 39.84607289 C 24.83510079 26.55026255 40.54706761 H 24.48057099 28.22112472 39.19033266 H 23.49391694 31.72521094 39.15224341 H 23.70026190 30.08697208 38.56942438 H 23.80227965 24.62150347 40.59294137 H 24.99486085 24.72469568 39.29969988 H 25.89577698 26.69532826 40.30661200 O 23.60961505 28.51146066 42.30915839 C 23.77688138 28.82124852 41.14249675 H 23.31812390 30.86430891 41.54093186 H 24.86746355 30.57697043 40.75071500 H 24.75422731 26.46827756 41.63766201 NAME = C26H36N2O2:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C26H36N2O2/c1-23(2)15-11-19(23)25(5,29)21(13-15)27-17-9-7-8-10-18(17)28-22-14-16-12-20(24(16,3)4)26(22,6)30/h7-10,15-16,19-20,29-30H,11-14H2,1-6H3/b27-21+,28-22+/t15-,16-,19-,20-,25-,26-/m0/s1 # SMILES : CC1(C)[C@@H]2C/C(=N\c3ccccc3/N=C/3\C[C@@H]4C[C@H]([C@]3(C)O)C4(C)C)/[C@@]([C@H]1C2)(C)O # Smarts: Unknown # Reference code: IDIRIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.19878647 47.91118073 56.79373445 H 16.76932346 47.62313718 55.12146342 C 21.50736019 48.32321201 54.16891460 C 20.92977584 46.99212515 53.71520303 H 20.99642085 46.94577949 52.61718751 H 19.85133039 46.98523180 53.94989299 C 21.61034361 45.79805815 54.38922608 H 21.26138419 44.84615243 53.96231985 C 21.53156154 46.00328091 55.91898091 H 20.61990278 46.47251545 56.30919260 C 18.74754369 49.97056333 50.26841853 H 18.08930454 50.12471440 49.41395741 C 20.96021269 49.90471193 51.22985426 H 22.04115602 50.01399842 51.14189839 C 20.13205627 50.09900635 50.12848881 H 20.56741740 50.35237520 49.16221797 N 18.42528136 49.05781091 53.83764899 O 18.82625049 48.25671631 56.67288366 H 18.54419293 47.98458017 57.56231204 C 17.58891919 50.32198635 57.18611584 H 17.00772480 49.94401220 58.04348422 C 17.81868619 49.19272781 56.16532991 C 18.46090497 49.78203711 54.89135854 C 19.05608271 51.17284617 54.98180438 H 18.81062652 51.71160730 54.05336583 H 20.15566385 51.07317517 54.98972649 C 18.59602122 51.92603548 56.23288615 H 18.93546104 52.97163707 56.21695382 C 17.07643556 51.66478920 56.52171623 C 18.92926391 51.05433352 57.46555577 H 19.85241849 50.46681844 57.42251041 H 18.91073442 51.61166591 58.40721431 C 16.51774342 52.61563259 57.58780765 H 15.52706577 52.27609880 57.92404698 H 17.15825711 52.69880500 58.47372750 H 16.39630172 53.62570674 57.17020225 C 16.10157944 51.66239956 55.34355062 H 15.10106607 51.33487373 55.66130161 H 15.99929657 52.68656654 54.95486298 H 16.40710078 51.02858379 54.50314719 H 15.74541324 49.02887933 55.49202302 C 19.02524573 49.45090607 52.63217752 C 18.20763451 49.63697708 51.50700754 H 17.13172147 49.51415742 51.63207412 N 21.30440941 49.43981626 53.57609484 H 20.71068550 48.53479910 56.51728220 C 20.43537951 49.56430111 52.48654286 C 22.80092057 46.88383711 55.77075682 H 23.52761736 46.88766567 56.59575569 C 22.38798934 48.33363464 55.43878951 C 23.15859292 46.02049473 54.49339787 H 21.71747810 45.08911371 56.49168967 C 23.90038930 44.73872225 54.89348994 H 23.92942367 44.03312819 54.04992828 H 24.94026798 44.96857536 55.16821745 H 23.44145310 44.22002028 55.74371867 C 23.88519482 46.62009336 53.28821613 H 23.89108608 45.88987645 52.46479047 H 23.43607561 47.54169507 52.90036438 H 24.93394912 46.84178998 53.53310131 O 21.62227497 48.89484193 56.52524511 C 23.59164781 49.26175574 55.30729209 H 24.07857128 49.33951966 56.28788362 H 24.32173847 48.89067169 54.58051134 H 23.25700713 50.25633302 54.99354674 NAME = C13H9N3S2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H9N3S2/c1-2-5-10(6-3-1)12-15-16-13(18-12)14-9-11-7-4-8-17-11/h1-9H/b14-9+ # SMILES : c1ccc(cc1)c1nnc(s1)/N=C/c1cccs1 # Smarts: Unknown # Reference code: FOVXUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.42797109 47.41067840 48.88513892 N 43.76868172 48.26845943 50.10611736 N 44.14151365 47.71810799 48.94256073 C 44.11881837 50.10741186 54.84836258 H 43.95015119 50.54271782 55.83309284 C 43.05757068 49.97164678 53.94848844 H 42.05791452 50.30154975 54.23091825 C 43.26685252 49.41704410 52.69063699 H 42.44852559 49.30650866 51.98156393 C 44.55236997 48.98599786 52.31090342 C 47.79980315 45.93416565 46.54448143 C 48.21339847 44.96330380 44.31003788 H 48.10575454 44.59211735 43.29547663 C 49.35778672 44.99460810 45.08104262 C 49.12306210 45.54862968 46.35664838 H 49.88459292 45.66922426 47.12497817 S 46.85063363 45.60413401 45.12678120 H 50.32333205 44.63205385 44.73655689 C 47.22604156 46.52632992 47.71298780 N 45.97240139 46.84526648 47.77796728 S 46.28284569 47.83000940 50.39160426 H 47.92298535 46.69240076 48.55458045 C 45.61310511 49.12611454 53.22162660 C 45.39677558 49.68245562 54.47952238 H 46.22962424 49.78464169 55.17479160 H 46.61481537 48.79712662 52.94235424 NAME = C12H8N2OSe:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H8N2OSe/c1-2-5-9(6-3-1)11-13-14-12(16-11)10-7-4-8-15-10/h1-8H # SMILES : c1ccc(cc1)c1nnc([se]1)c1ccco1 # Smarts: Unknown # Reference code: FOYGAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.20014317 24.74682605 19.90334251 H 22.74495605 24.79552436 20.89222653 N 26.89923196 25.94752350 16.97040799 C 28.48360010 27.17497793 17.98157925 C 24.42128709 25.37550826 19.67489258 H 24.90940211 25.91100663 20.49074559 C 23.15717582 24.00249267 17.60636011 H 22.66466270 23.46642552 16.79510221 C 26.30789484 25.97643746 18.14054043 C 24.37664480 24.62848266 17.37259752 H 24.84790265 24.59162021 16.39222680 N 28.07404916 26.59206687 16.87620688 C 22.56239127 24.05743054 18.87028335 H 21.60659873 23.56534154 19.04881351 C 25.02784852 25.32644379 18.40853948 O 30.03430714 28.47336255 19.27849042 C 30.70091101 28.18455534 17.14769464 H 30.70370248 27.86049753 16.11403732 C 31.23021610 29.10732708 19.11330875 H 31.62052308 29.60757418 19.99063881 C 29.71375428 27.90770138 18.06663837 C 31.67884561 28.96040956 17.82981186 H 32.60042053 29.36099329 17.42341771 NAME = C13H14FNP:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H14FNP/c1-15-16(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,16H,1H3 # SMILES : C[N]P(c1ccccc1)(c1ccccc1)F # Smarts: Unknown # Reference code: FPMPHI10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 5.64316293 26.16643155 22.50679556 H 7.93961600 25.24272320 22.90049775 C 8.73597982 27.12258883 23.56278573 C 8.47460569 28.47517003 23.82464511 C 7.19747066 28.99131072 23.61079393 C 6.17908156 28.16187303 23.13604051 C 6.43820448 26.81400030 22.87645656 H 9.26690968 29.12543260 24.19669285 H 6.99673658 30.04285129 23.81508890 H 5.18071140 28.56696570 22.97027386 C 11.42133358 23.97197069 23.75922386 C 10.40968045 26.12139729 26.59472987 C 10.79305552 26.39531485 27.90616617 H 11.95953318 24.15016615 24.70807964 H 12.17574032 23.92757707 22.95654975 H 10.96418512 22.97355664 23.82319420 H 9.71542494 25.30737881 26.38308896 H 10.39504348 25.79556582 28.72456546 N 10.39116540 24.94865266 23.46879047 C 11.68797333 27.43514382 28.16957899 C 12.20029990 28.19838996 27.11916258 C 11.81831424 27.92844545 25.80436448 C 10.91741277 26.88878301 25.53455435 F 11.30900642 27.46436923 23.01017911 H 11.98845752 27.64860680 29.19538919 H 12.90197423 29.00720456 27.32337411 H 12.22328639 28.52052293 24.98512007 P 10.37540785 26.44153766 23.85755145 NAME = C13H13ClO2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H13ClO2S/c1-13-7-6-10(16-13)8-12(13)17(15)11-4-2-9(14)3-5-11/h2-7,10,12H,8H2,1H3/t10-,12+,13+,17+/m0/s1 # SMILES : C[C@]12C=C[C@H](O1)C[C@H]2[S@](=O)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: AWATAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.18984675 28.38305679 21.86879516 H 34.10695692 27.56664288 20.57687395 H 33.86580015 31.41933128 24.61403779 H 33.31487249 32.39221937 26.83876915 S 36.31178517 30.10313077 23.60715205 O 34.69885605 26.47805811 23.03178431 O 37.76507604 29.74800895 23.68513364 C 35.30348663 28.55239460 23.78330027 C 35.15814399 27.72071463 22.44636070 C 36.56777718 27.35108174 21.99621792 C 36.99665501 26.42282034 22.85765064 C 35.86595670 26.24146228 23.84991344 C 35.87066830 27.51267771 24.76611491 C 35.84916387 30.79184380 25.22300385 C 34.59891329 31.38105689 25.42156213 C 36.80369298 30.77915607 26.23679669 H 34.30682295 28.90857011 24.07807794 H 37.12552975 27.85356365 21.21078880 H 37.98847454 25.98689810 22.94178944 H 35.78092778 25.28381390 24.37077024 H 36.87863249 27.76926407 25.11779655 H 35.20926609 27.38320414 25.63014530 H 34.52556713 29.23036614 21.04940585 H 37.78186822 30.34128701 26.03456312 C 36.49748935 31.33112482 27.48028689 C 34.28507449 31.93166117 26.66204616 Cl 34.85104768 32.59126825 29.23158755 C 35.23841887 31.89785641 27.68356595 H 37.22859796 31.32734695 28.28683084 NAME = C13H9ClFN:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H9ClFN/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10/h1-9H/b16-9+ # SMILES : Fc1ccc(cc1Cl)/N=C/c1ccccc1 # Smarts: Unknown # Reference code: FULQOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 42.47313828 44.10420638 45.48250551 C 42.73319514 44.02422113 46.85388704 C 42.12520540 43.07315654 47.69399895 H 41.42770631 42.34200728 47.28886248 C 42.44392140 43.02261737 49.04888762 C 41.28451346 43.91092831 45.03530879 H 40.42857245 43.75149357 45.71816056 C 40.96356679 43.90833495 43.60996924 C 41.95411677 44.08947086 42.62735284 H 42.98522864 44.23486006 42.94709489 C 41.61100026 44.08234814 41.28093732 H 42.38225507 44.22397416 40.52379160 C 40.27908789 43.89304881 40.89209471 H 40.01574108 43.88744760 39.83441910 C 39.28921952 43.71108039 41.85919480 H 38.25192091 43.56326110 41.55970280 C 39.63022416 43.71921519 43.21034493 H 38.85992996 43.57779850 43.97061565 C 43.36838470 43.93039507 49.57394879 C 43.98792997 44.86789216 48.75432512 H 44.71202884 45.55193732 49.19433402 C 43.68635763 44.90295165 47.39794794 H 44.17181431 45.61958453 46.73781113 F 43.68474197 43.88484729 50.88427897 NAME = C13H10N2S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H10N2S/c14-13-15-11-8-10(6-7-12(11)16-13)9-4-2-1-3-5-9/h1-8H,(H2,14,15) # SMILES : Nc1sc2c(n1)cc(cc2)c1ccccc1 # Smarts: Unknown # Reference code: FUMFAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.19268946 27.80840675 22.33889391 H 14.83129630 27.51561560 21.34529604 C 14.62633002 29.00798526 22.73554736 C 12.92609571 30.48460073 23.71002134 C 11.89235106 31.28468594 24.19090959 H 10.93886982 31.35201046 23.66875455 C 12.10973453 32.01529759 25.35668254 H 11.31946298 32.66739156 25.72683129 C 13.33910690 31.96027967 26.04757769 C 14.36793333 31.15040639 25.54880458 H 15.31816970 31.06486273 26.07435809 C 14.17496788 30.40637739 24.38127003 N 15.10726393 29.55971579 23.81020831 S 12.96588191 29.46078225 22.29692679 C 13.53881180 32.75090573 27.28394619 C 12.51015674 32.88259851 28.23256463 H 11.56083549 32.37280333 28.06644507 C 12.69838318 33.62605267 29.39647407 H 11.88886816 33.70579607 30.12241572 C 13.92050827 34.25555881 29.63971656 H 14.06803379 34.83688652 30.54970999 C 14.95212246 34.13360267 28.70688908 H 15.90780540 34.62832731 28.88164849 C 14.76314071 33.39061833 27.54291713 H 15.56659608 33.32379088 26.80901777 NAME = C12H9FN2O2S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H9FN2O2S/c13-18(14,11-4-2-1-3-5-11)12-8-6-10(7-9-12)15(16)17/h1-9H # SMILES : [N][S@](c1ccccc1)(c1ccc(cc1)N(=O)=O)F # Smarts: Unknown # Reference code: FUQDUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.32768117 31.50979992 18.73456814 C 26.71676366 31.61781807 18.65482172 H 23.65577517 30.36916581 19.47981433 H 24.70271337 32.26574753 18.25988088 H 27.18195777 32.45128328 18.13407550 C 25.54074428 29.48630068 20.04771530 H 25.08337024 28.66211599 20.59400789 O 32.02871204 26.81432461 14.56672966 N 31.05789232 27.55626626 14.41614291 C 31.29664010 28.20283779 16.79685433 H 32.14603264 27.52639086 16.85507182 S 29.30762992 30.67041054 19.28703049 F 29.45592327 32.20871948 18.59570518 O 30.42891782 27.69800686 13.36661141 C 29.77218671 29.79005754 17.76469943 C 29.08703803 29.92594895 16.55499390 C 29.51185122 29.19074128 15.45254496 C 30.60906453 28.34258417 15.59360278 C 30.86678202 28.93708757 17.89882223 C 27.50332592 30.64582844 19.27817230 H 28.23221876 30.59339255 16.46613633 H 29.01185246 29.26314357 14.48959873 H 31.36259489 28.86443327 18.86721049 N 30.03121172 30.35329206 20.50968025 C 26.92945000 29.58377686 19.98288330 H 27.56824128 28.85817873 20.48501001 NAME = C10H14N2S2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H14N2S2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2/t7-,8-/m0/s1 # SMILES : S=C1[C@@H]2CCCN2C(=S)[C@H]2N1CCC2 # Smarts: Unknown # Reference code: FURJAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.57073363 34.05813240 42.00283703 C 36.92877195 32.35026847 43.76832301 C 36.78920432 30.82961443 43.68353985 C 35.55666409 30.63802190 42.79022848 C 35.68348244 31.75303257 41.74833220 H 36.27838570 32.74118967 44.57792044 H 36.69362520 30.37239551 44.67314819 H 34.63256478 30.76854432 43.37216022 H 35.51895595 29.64485927 42.32871108 H 34.72787414 32.14030176 41.37179430 H 36.27698002 31.44912087 40.87087436 S 35.98844899 34.61503055 40.54910549 C 37.34384313 34.93421076 42.98097372 H 36.62385807 35.24941706 43.76425233 S 39.53517899 32.02496561 44.74484095 N 38.44237266 34.17949649 43.62599415 C 38.32494364 32.90537462 44.02190344 H 40.42664552 34.58292128 43.05257990 H 37.69388298 30.41482724 43.21846968 C 38.05091787 36.16247833 42.40599978 C 39.21057147 36.39174739 43.38402477 C 39.66726589 34.97610807 43.74777582 H 37.37429713 37.01758189 42.31390805 H 38.41427238 35.92382938 41.39712578 H 38.85999919 36.91820602 44.28378280 H 40.02061832 36.98685935 42.94759677 H 40.07457054 34.87147285 44.76171377 NAME = C13H9F3O3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H9F3O3/c14-13(15,16)12(18,9-5-2-1-3-6-9)11(17)10-7-4-8-19-10/h1-8,18H/t12-/m0/s1 # SMILES : O=C([C@](C(F)(F)F)(c1ccccc1)O)c1ccco1 # Smarts: Unknown # Reference code: FUXZEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 43.37909071 45.90347922 38.15295924 C 45.71589545 46.68916219 37.55895076 C 44.34069991 46.71602318 37.29471636 C 43.40379390 44.40449093 37.71283047 F 44.60520758 43.81687336 37.83892697 F 42.49873450 43.68674908 38.43948522 C 43.85532787 47.49677622 36.24086065 O 42.05499495 46.38041435 37.93414208 F 43.03227856 44.29790446 36.41331588 H 46.10506254 46.08422089 38.37763080 H 42.78729251 47.51278719 36.03537419 H 41.44970763 45.82444149 38.45285202 O 43.86974383 47.46562691 41.59652147 C 43.51159498 47.34752126 40.27192692 O 44.26793768 45.11881156 40.29546231 C 43.02184877 48.55861649 39.82308508 C 44.73824145 48.24449490 35.46160656 C 46.10808742 48.21694126 35.72552474 H 44.35143495 48.84886566 34.64114830 H 42.66212053 48.76478399 38.82300320 C 43.60382090 48.73826387 41.96433981 C 43.08405703 49.45663997 40.91823442 H 43.83357072 48.98746565 42.99370506 H 42.78448632 50.49810866 40.93714460 C 46.59396609 47.43513264 36.77467824 H 47.66203734 47.40726865 36.98874315 H 46.79537359 48.80283098 35.11554696 NAME = C17H21NOS:GW5000.v0 # Number of atoms: 41 # Common name: Unknown # InChI=1S/C17H21NOS/c1-14(18(2)3)16-11-7-8-12-17(16)20(19)13-15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3/t14-,20-/m1/s1 # SMILES : C[C@H](c1ccccc1[S@](=O)Cc1ccccc1)N(C)C # Smarts: Unknown # Reference code: IGUBUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.13538576 30.64368990 25.55677558 C 31.53804482 31.81867838 26.02703219 C 31.90097066 32.37738648 27.25468106 C 31.74057115 29.97785756 24.24455523 C 30.50704703 30.58888208 23.56315117 C 32.82289130 28.82821295 22.36606865 H 30.76805729 32.30729886 25.43165103 H 31.42075870 33.29603903 27.59154997 H 31.48361243 28.93490132 24.50042240 H 30.65307861 31.64153802 23.28664353 H 29.62888593 30.52949427 24.21904416 H 30.26794146 30.03454725 22.64672553 H 32.09269658 29.06388925 21.56419433 H 32.53264068 27.87867161 22.83505011 H 32.80041172 31.56137488 22.06991149 C 37.87813196 26.27635274 24.88443950 C 38.00906183 26.23547694 23.49474370 C 37.34120703 27.17777406 22.71020301 H 38.39651464 25.54342773 25.50278460 H 38.63216230 25.47446144 23.02510896 H 37.44270097 27.15694957 21.62491478 S 33.90558557 28.46872538 25.89012080 O 34.21982609 27.74731828 27.16938368 C 32.85782684 31.75302732 28.05377287 C 33.45909547 30.57548199 27.61097888 C 33.12103470 30.04942845 26.36601256 C 33.43625751 31.11776953 22.86335228 C 35.53294515 29.23239757 25.34460858 C 36.40917518 28.20326420 24.70937114 C 37.08713940 27.25258110 25.48869220 C 36.54611192 28.15036593 23.31476752 H 34.17313756 30.03462080 28.23394549 H 33.80019521 28.67968673 21.88787948 H 34.43535180 30.96304280 22.43073220 H 33.52610592 31.85011007 23.67693542 H 35.28403793 30.05136507 24.66466209 H 35.94867054 29.62864940 26.28088402 H 36.97728932 27.27572948 26.57274158 H 36.02931818 28.88885948 22.70054154 H 33.12849870 32.17355075 29.02223102 NAME = C7H7N3O5:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C7H7N3O5/c1-2-15-7-6(10(13)14)3-5(4-8-7)9(11)12/h3-4H,2H2,1H3 # SMILES : CCOc1ncc(cc1N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: GACYOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.92347364 29.76846282 33.57212674 O 26.76475113 30.08364839 33.83165029 N 29.89372924 32.36867865 35.45293443 C 28.98747036 30.72041583 33.95117561 C 31.03660837 31.80252310 33.43335285 O 28.28276338 28.73908793 32.99826600 C 30.06210481 30.86603816 33.09744933 C 30.91173957 32.54033920 34.60950776 C 28.94033248 31.47887896 35.15408291 C 27.94000772 32.02353517 37.25469229 C 26.71119432 31.59052224 38.02052687 H 27.92693624 33.09281974 37.00489247 H 28.87176428 31.81618325 37.79811146 H 30.14036586 30.27289248 32.18902576 H 26.65901311 32.14529263 38.96641992 H 26.74444755 30.51891000 38.25275301 H 25.79684918 31.79470323 37.45018586 O 32.23042219 31.35267421 31.50616485 O 33.03141003 32.83976607 32.90148707 N 32.18750340 32.01410586 32.54512790 H 31.66181773 33.28744635 34.86887204 NAME = C12H12O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H12O3/c1-13-12(9-5-3-2-4-6-9)10-7-8-14-11(10)15-12/h2-8,10-11H,1H3/t10-,11-,12-/m1/s1 # SMILES : CO[C@@]1(O[C@@H]2[C@H]1C=CO2)c1ccccc1 # Smarts: Unknown # Reference code: GAFMAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.22104886 30.50835561 23.86419286 O 34.30366448 31.30419623 22.93414545 C 31.44405210 30.62343229 23.12338363 C 30.16963927 31.61577909 24.68532524 C 31.14507186 32.51337809 24.49933631 C 32.06399270 32.00324102 23.43146767 C 33.29966512 31.17826480 23.90689002 C 35.34320002 30.32133705 23.02789244 H 31.24662664 30.26620570 22.10601872 H 32.29432852 32.69616200 22.61401645 H 36.00904866 30.50573276 22.17885114 H 35.90898277 30.41833443 23.96703211 H 34.92667736 29.30625962 22.95555711 C 33.80887923 31.35495458 25.31804662 C 34.67887816 32.41560421 25.60357677 C 35.12250949 32.62996892 26.90719937 C 34.70432412 31.78367585 27.93742076 C 33.83835264 30.72660510 27.65599593 C 33.38637207 30.51565158 26.35208457 H 29.32752461 31.62718617 25.37167819 H 35.05329255 31.94969106 28.95664107 H 33.50873026 30.06336309 28.45591085 H 32.70268407 29.70063903 26.12202392 H 31.26433445 33.44176674 25.04617477 H 35.00971223 33.06779583 24.79486149 H 35.79856730 33.45810182 27.12055904 NAME = C10H11N3S2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11N3S2/c1-13(2)10(14)12-9-11-7-5-3-4-6-8(7)15-9/h3-6H,1-2H3,(H,11,12,14) # SMILES : S=C(N(C)C)/N=c/1\sc2c([nH]1)cccc2 # Smarts: Unknown # Reference code: GAHCEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.81964556 41.20486218 37.16155864 C 32.85339588 41.77120878 37.85312466 C 31.20671795 39.94383164 37.54939604 C 31.16909948 41.90666035 36.07157603 H 30.28730391 42.46853649 36.42315197 H 30.16109230 40.10541092 37.85822937 H 31.76501957 39.50900272 38.37948773 H 31.20923663 39.24525923 36.69894960 H 31.87095593 42.61618676 35.62243553 S 35.29396235 42.86645059 39.59749871 S 33.45282980 43.31022715 37.47997578 N 33.34948147 40.98765965 38.85772476 N 34.78649794 40.52969594 40.59870262 C 34.34069716 41.36634116 39.60999139 C 35.83865753 40.98052237 41.37452587 C 36.45946237 40.31612375 42.43390889 C 37.51149995 40.96136225 43.08352356 C 37.93151623 42.23735433 42.68429034 C 37.30495553 42.89465161 41.62387712 C 36.25245408 42.25841531 40.96764523 H 38.75555721 42.72220115 43.20634956 H 36.13159028 39.32362454 42.74392292 H 38.01176717 40.46352573 43.91332322 H 37.63158919 43.88704220 41.31310238 H 34.33158267 39.63137659 40.71856066 NAME = C6H11NO4:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H11NO4/c1-3-5(6(9)10)7(11)4(2)8/h5,11H,3H2,1-2H3,(H,9,10)/t5-/m0/s1 # SMILES : CC[C@H](N(C(=O)C)O)C(=O)O # Smarts: Unknown # Reference code: GAHPIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.92616150 28.32912786 18.56846316 O 25.08644896 31.59132958 16.94583890 N 25.64848937 30.52468263 17.66570889 C 23.63517561 29.19955313 17.81512699 C 24.77268584 29.84437439 18.59572494 C 24.23683933 30.75742687 19.72318876 C 25.35986620 31.40174708 20.53258369 H 26.02179279 30.64540312 20.97481326 H 25.97703857 32.05904214 19.90680264 H 25.39660085 29.04886102 19.03182801 H 23.59552643 31.53202021 19.27720729 H 23.59609012 30.14365902 20.37093051 H 22.20723030 27.99029405 17.99905955 H 24.44053424 31.12802603 16.36560896 H 24.94456144 32.01069788 21.34582865 O 27.51561719 29.40815374 18.28498423 C 26.99723930 30.27257069 17.57762346 C 27.76146017 31.11601137 16.58428564 H 27.70309467 32.18098656 16.84376325 H 28.80374410 30.78691789 16.59891215 H 27.34893192 31.01070300 15.57276670 NAME = C9H8N6O5:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H8N6O5/c16-9(12-13-4-10-11-5-13)7-2-1-6(14(17)18)3-8(7)15(19)20/h1-5,9,12,16H/t9-/m0/s1 # SMILES : O[C@@H](c1ccc(cc1N(=O)=O)N(=O)=O)Nn1cnnc1 # Smarts: Unknown # Reference code: GAKWAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 136, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.50217446 26.63801005 27.54628319 N 24.80780529 23.25523020 26.42426309 N 25.05496390 23.20722787 25.05823929 N 26.81610392 24.08175254 26.04838185 N 28.07016073 24.68507462 26.18891507 C 28.00427828 26.13428467 26.39498840 H 27.39832212 26.53399966 25.57010410 C 25.86239145 23.78671679 26.99756101 H 26.00882922 23.95545389 28.05921184 C 26.25686990 23.69682251 24.85680774 H 26.77031052 23.80797881 23.90777830 O 30.35596203 24.92409638 23.39593773 O 28.54947684 26.15102159 23.54039081 O 33.95078586 28.54828283 27.05223023 O 34.09255041 27.77220457 25.01119398 H 28.58670315 24.22552460 26.94136414 N 29.65612657 25.77650309 23.93175516 N 33.48839921 27.98433213 26.06136398 C 29.42843221 26.65343010 26.28550686 C 30.21107032 26.44224132 25.13761893 C 31.53411020 26.85303613 25.05196336 H 32.12771214 26.66458773 24.16095979 C 32.07926310 27.51931362 26.14224983 C 31.34750910 27.75479048 27.30034511 H 31.81493686 28.27460299 28.13328680 C 30.02833235 27.31096876 27.36364705 H 29.43727426 27.47469975 28.26132670 NAME = C10H14O5:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H14O5/c1-5(11)7-6(12)4-9(2,14)10(3,15)8(7)13/h12,14-15H,4H2,1-3H3/t9-,10+/m1/s1 # SMILES : OC1=C(C(=O)C)C(=O)[C@]([C@](C1)(C)O)(C)O # Smarts: Unknown # Reference code: GALCIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.35954394 14.53051507 27.24814736 H 29.39499959 14.35043221 25.80240014 H 28.93903942 15.60884505 27.01411880 O 30.37151975 17.33844398 26.04102878 C 33.66607683 16.57717289 23.50447104 C 34.22704629 15.15328541 23.49954961 C 33.07015785 14.11666610 23.48452804 C 35.20745851 14.96055073 22.33833857 C 32.23820743 14.10592041 22.18989044 O 33.64383900 12.83010961 23.69479487 H 33.36634447 16.87777367 22.48783897 H 33.04732069 12.42494164 24.36848280 H 35.59245632 13.93350611 22.33307886 H 34.74481626 15.16111951 21.36283372 H 36.05374273 15.64740572 22.46646088 H 32.86150306 13.76403051 21.35542239 H 31.40449840 13.40085962 22.29985406 H 31.82138112 15.09121657 21.94289380 C 32.12151551 14.38480103 24.68016245 C 31.72795798 15.75594660 24.95837632 C 32.49094463 16.80012073 24.40207794 C 30.62870957 16.11605322 25.83876469 O 31.73269532 13.39800617 25.31379717 O 34.91927642 14.99928747 24.74828506 H 35.03326576 14.03552373 24.85402065 H 34.45766250 17.27833795 23.80578386 O 32.20694428 18.04465130 24.65015866 H 31.33889837 17.97729129 25.30388062 NAME = C26H23NO4S:GW5000.v0 # Number of atoms: 55 # Common name: Unknown # InChI=1S/C26H23NO4S/c1-3-31-26(28)25-22-15-9-10-16-23(22)27(32(29,30)21-13-5-4-6-14-21)24(25)18-17-20-12-8-7-11-19(20)2/h4-18H,3H2,1-2H3/b18-17+ # SMILES : CCOC(=O)c1c2ccccc2n(c1/C=C/c1ccccc1C)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: IKAJEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.93178213 47.51192576 50.49922708 C 39.14958351 48.14006404 51.09244202 C 37.68492629 48.30352017 51.04391579 C 35.83513016 49.61155602 51.78471926 H 35.39159850 48.65029235 52.07976794 H 36.02678083 50.41293581 53.78999368 C 38.82802597 48.82068073 54.16591840 H 38.26806779 47.93123194 53.87374941 C 38.49921160 49.39575175 55.46295441 C 37.80579808 48.61698147 56.42748969 C 37.51953245 49.18876415 57.67190911 H 36.99107018 48.59036636 58.41587270 C 37.38893144 47.19586632 56.14870954 H 36.89885480 46.75947793 57.02705841 H 36.67851143 47.13242333 55.31049249 O 37.26749428 49.44279466 51.65042500 H 35.41753550 49.87912097 50.80284504 C 35.60405061 50.69556859 52.81716666 H 36.06372436 51.64244825 52.50626845 H 34.52633548 50.86398279 52.94458718 C 37.89195331 50.49653380 57.98147504 H 37.65134995 50.91483520 58.95870860 C 38.56296960 51.26694553 57.02939916 H 38.84560185 52.29552238 57.25230869 C 38.85530240 50.71990275 55.78601369 H 39.35104594 51.33339908 55.03378557 C 39.90595418 47.47363190 50.06340991 C 39.52989424 46.83496385 48.87175393 C 40.52551484 46.31479277 48.05452259 H 40.25273849 45.80703472 47.12966950 C 41.88179648 46.43875429 48.40038389 H 42.64503847 46.03166344 47.73772043 C 42.28140985 47.08395768 49.56852893 H 43.33155219 47.19161200 49.81907467 C 42.06567180 46.88214827 53.82840454 C 41.91827514 45.58417310 53.32961222 H 42.19374004 45.35378874 52.30131324 C 41.40994714 44.59743290 54.17111363 H 41.28412092 43.58248804 53.79600920 C 41.06553394 44.90768222 55.49017405 H 40.67013473 44.12974101 56.14306686 C 41.22684190 46.20665202 55.97504963 H 40.95627579 46.44884875 57.00228265 C 41.72323059 47.20818437 55.14132043 H 41.83825593 48.23084602 55.49333797 C 40.04152800 48.61665791 52.04386617 C 41.27722054 47.58877792 50.39868065 C 39.79169561 49.25107733 53.32177906 H 40.46788878 50.05293207 53.61519245 H 38.24608661 46.55858761 55.88878369 N 41.35602454 48.31407151 51.61100187 O 43.78684331 47.67296876 51.98555489 O 42.73560056 49.40450774 53.46895210 S 42.65906221 48.16052314 52.74128326 NAME = C8H12O2S:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H12O2S/c9-5-2-1-3-7-8(5)6(10)4-11-7/h6-8,10H,1-4H2/t6-,7-,8-/m1/s1 # SMILES : O[C@@H]1CS[C@H]2[C@@H]1C(=O)CCC2 # Smarts: Unknown # Reference code: GATBIO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.79202004 23.27088815 21.10740988 C 12.84486351 23.46129574 19.58880097 C 13.10493808 24.91441163 19.14165049 C 10.84389477 24.66606393 18.23117957 H 11.89367433 23.76145326 21.50640099 H 12.70355750 22.19878143 21.33349794 H 13.63988529 22.82071918 19.17916681 H 13.54133017 24.90851902 18.13247114 H 10.99660001 24.78139778 17.14947980 H 9.78431087 24.85071667 18.45255781 O 11.25573952 25.93350000 20.31473175 C 11.74932265 25.63215345 19.00331098 H 10.41671377 26.40846127 20.21798253 H 11.88762616 26.56618610 18.43140271 C 14.04729080 23.85570339 21.76213530 H 14.02309983 23.68507548 22.84761462 H 14.94476449 23.33570525 21.38781409 O 14.75608867 26.59828536 19.50981935 C 14.08976082 25.70925808 20.01190178 C 14.16920236 25.36086432 21.48202048 H 13.31961109 25.88318278 21.95554869 H 15.09225400 25.79606090 21.88515568 NAME = C10H6Cl6O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H6Cl6O3/c1-18-10(19-2)7(17)3(11)4(12)8(15)5(13)6(14)9(8,10)16/h1-2H3/t8-,9+/m0/s1 # SMILES : COC1(OC)C(=O)C(=C([C@]2([C@]1(Cl)C(=C2Cl)Cl)Cl)Cl)Cl # Smarts: Unknown # Reference code: GAVDAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 137, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 18.02621860 38.68047405 18.62101228 Cl 21.18498553 39.06692066 18.72945670 Cl 21.71092149 38.38590487 21.93003143 Cl 23.78828616 36.63955345 19.41541322 Cl 22.46542758 33.58689626 20.96062248 O 17.16467650 36.62457742 20.59442881 O 19.67803353 34.83907424 19.33844290 O 18.45764150 34.46648874 21.30799683 C 20.58413450 35.80198344 21.29450667 C 19.24912902 35.35029088 20.59427530 C 18.34796737 36.60724316 20.34434318 C 19.03720675 37.70302936 19.60325786 C 20.37597168 37.89041541 19.68292793 C 21.21218699 37.15796568 20.68738962 C 22.36982329 36.28616819 20.26557352 C 21.87345058 35.16514203 20.82304419 C 18.62528567 34.52947213 18.41020170 C 18.98028969 33.15145090 21.54139845 H 19.08981643 33.91285295 17.63449354 H 18.21456523 35.44090416 17.94933767 H 17.81268960 33.97092387 18.89394563 H 19.38721950 32.70789512 20.62295262 H 19.75637578 33.16167064 22.31970518 Cl 20.34994021 35.81668094 23.06111001 NAME = C10H8ClN3O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H8ClN3O3/c1-17-10(16)6-5-9(15)14(13-6)8-4-2-3-7(11)12-8/h2-5,15H,1H3 # SMILES : COC(=O)c1nn(c(c1)O)c1cccc(n1)Cl # Smarts: Unknown # Reference code: GECDUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.81515590 30.22104177 31.84010723 C 28.11594132 30.28438106 30.68259180 C 29.83009648 29.19972297 31.87308012 H 29.38474400 28.20590740 31.73881420 H 30.29302442 29.28390888 32.86003707 H 30.57282003 29.36539146 31.08255715 O 24.45688057 33.36613751 29.49657580 C 26.20970318 31.64194788 29.62694130 H 26.15308875 31.15403191 28.66349412 H 24.15631016 34.05242904 30.16431090 N 24.40556880 34.70254176 31.76261128 N 25.88774507 32.96562627 31.38018307 N 26.90403343 32.14003080 31.76308860 C 23.90736250 35.65637771 32.54145094 C 24.36169178 35.92315516 33.83012762 C 25.40464988 35.12800253 34.31344134 H 25.79276750 35.30067550 35.31685812 C 25.94941751 34.12175661 33.52651536 H 26.75958771 33.47882973 33.85750738 C 25.40895027 33.94876253 32.24676091 C 27.08773257 31.35010187 30.70177110 C 25.44133090 32.68980833 30.08522230 Cl 22.61347233 36.59952376 31.86668887 H 23.91601862 36.71731589 34.42258181 NAME = C10H12O4S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3/t9-/m1/s1 # SMILES : Cc1ccc(cc1)S(OC[C@@H]1OC1)([O])[O] # Smarts: Unknown # Reference code: IMITED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.98047791 35.15030144 40.08383879 H 42.48486372 35.25660239 41.04733733 H 42.71037252 37.20511527 39.50951196 S 43.34771200 32.51856875 40.80397787 O 44.87437865 32.35574114 41.34215282 O 47.05741167 32.05879366 43.59998845 O 43.12613770 31.31807748 40.04117059 C 44.22734761 34.82897528 37.60788898 C 43.85408484 37.25838719 37.02372999 H 44.71118581 34.69875805 36.63871339 H 43.23451877 37.10455203 36.12811496 H 44.88981370 37.38435000 36.67931357 H 43.53458605 38.19540438 37.49467241 C 45.34463091 33.34358058 42.29934900 C 46.78321152 33.03926228 42.58761900 C 47.38221336 33.42935160 43.87277815 C 43.48294312 33.90720405 39.70032416 C 43.10764539 36.23341591 39.21349564 C 43.73056676 36.09368544 37.96753097 C 44.10832447 33.73795119 38.46039674 H 47.43206724 32.96986159 41.70803208 H 44.48497640 32.75788127 38.17146237 H 44.73658337 33.28806695 43.21191194 H 45.25687414 34.35069129 41.85748758 H 48.44952556 33.66243175 43.91504803 H 46.76226369 33.91245940 44.63415351 NAME = C8H10F3NO2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H10F3NO2/c1-7(2)4-14-6(12-7)3-5(13)8(9,10)11/h3,12H,4H2,1-2H3/b6-3+ # SMILES : O=C(C(F)(F)F)/C=C\1/OCC(N1)(C)C # Smarts: Unknown # Reference code: GEFBUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 107, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 16.90654139 13.81489824 19.33844924 H 17.66352268 14.12097140 18.70377286 C 16.19616782 12.52935789 19.38539633 C 17.18046275 11.37674240 19.64379357 H 17.90637538 11.29955512 18.82383982 H 16.64596957 10.41962864 19.71593538 H 17.73646621 11.53689338 20.57684900 C 15.30089602 12.81685454 20.61624694 H 14.30992155 13.19386101 20.32300341 H 15.18803282 11.95784374 21.28613455 C 15.37879676 12.29408446 18.11449533 H 14.71935948 13.14643614 17.90989422 H 14.76460688 11.38894731 18.21254755 O 15.97787597 13.86994328 21.35886042 C 17.62293257 15.55253325 20.87253807 H 17.47518067 16.01812795 21.83978262 C 16.85968107 14.44966226 20.51743077 F 20.77876490 16.86012823 20.44607701 F 19.36833577 18.23032850 19.48807579 F 19.13538892 17.72413504 21.60204979 O 18.83975428 15.54056455 18.82191576 C 19.47309523 17.22034603 20.38368216 C 18.59676667 16.01268787 19.95327461 NAME = C10H8O3(2):GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C10H8O3/c11-9-4-3-6-1-2-7(10(12)13)5-8(6)9/h1-2,5H,3-4H2,(H,12,13) # SMILES : OC(=O)c1ccc2c(c1)C(=O)CC2 # Smarts: Unknown # Reference code: GEJCUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.32080106 31.24014032 24.95402018 C 31.66389316 32.45920409 24.76565265 C 30.26076596 30.07535887 24.35670946 C 30.30938627 32.47692080 24.37391587 H 29.81459367 33.43587828 24.23218671 C 31.60626590 30.06226475 24.74592960 C 32.43510089 33.71175453 24.99050608 C 29.60481234 31.29318454 24.16852096 H 28.55753891 31.32495507 23.86551630 C 30.89606301 27.74860227 24.53855031 H 30.69540291 27.09243626 25.39617944 H 31.18453141 27.09257828 23.70625697 C 29.71433265 28.67644870 24.19681399 H 29.34346017 28.52013479 23.17333241 H 28.85336327 28.51835489 24.86254815 C 32.08304494 28.66117256 24.88245432 H 32.29500922 35.58297878 24.95270111 O 33.19793524 28.29351037 25.20454428 O 33.60154726 33.76163728 25.32808096 H 33.36756206 31.22043307 25.25653193 NAME = C8H6N4O2S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H6N4O2S/c9-8-11-10-7(15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,11) # SMILES : Nc1nnc(s1)c1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: GEMMER # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.23958955 19.55099982 17.25765260 N 23.86365899 17.25842505 16.21475150 O 24.32278707 18.35871069 15.90072406 O 24.50485021 16.20672380 16.23537303 C 19.50891128 19.53513675 16.93654920 C 20.33628704 18.33240122 16.93647782 C 21.69068170 18.37191059 16.58068784 C 22.43200361 17.19571221 16.59602894 C 21.88079362 15.96886089 16.95449642 C 20.53138003 15.93554227 17.30887096 C 19.76499086 17.09656961 17.30179965 H 22.18659602 19.29644782 16.29080773 H 22.50295615 15.07750545 16.95089327 H 20.07321892 14.98928075 17.59388715 H 18.71220773 17.07266290 17.57731796 S 20.11617759 21.13196780 16.49449732 N 17.65391403 20.76473767 17.17499086 N 18.14011335 23.02433850 16.70834069 C 18.49415881 21.70610261 16.79157572 H 18.65269616 23.61967713 16.07027850 NAME = C8H11NO(2):GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H11NO/c1-8(2,10)7-5-3-4-6-9-7/h3-6,10H,1-2H3 # SMILES : CC(c1ccccn1)(O)C # Smarts: Unknown # Reference code: GENMET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.70914574 23.76184392 15.92835564 H 17.35729006 23.74084951 16.62649019 O 16.58576186 23.47524791 19.13085696 N 13.42363567 24.25069718 17.44560480 C 12.13415307 23.90699096 17.54039328 C 11.65463731 22.93837637 18.42296165 C 12.57458776 22.28918974 19.24372229 C 13.92164714 22.63564694 19.15525398 C 14.30613587 23.62828575 18.24628884 C 15.77683875 24.04011732 18.07976700 C 16.31529941 23.43225574 16.78022384 C 15.90717970 25.56683127 18.08023858 H 11.44864324 24.43622890 16.87316597 H 10.59194743 22.70145421 18.45885058 H 14.67573376 22.14565179 19.76764734 H 16.27927489 22.33668393 16.83492128 H 15.56497424 25.98447415 19.03958791 H 15.28852243 26.00766879 17.29077322 H 16.95616203 25.85044365 17.92616712 H 16.45541347 24.01785350 19.92512792 NAME = C12H10O5(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H10O5/c1-5-10-6(13)2-3-7(14)11(10)12-8(16-5)4-9(15)17-12/h2-3,5,8,12H,4H2,1H3/t5-,8-,12+/m0/s1 # SMILES : O=C1C[C@H]2[C@@H](O1)C1=C([C@@H](O2)C)C(=O)C=CC1=O # Smarts: Unknown # Reference code: GESNEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.25084919 46.33805312 51.05837968 H 29.81938333 45.96302526 50.19142232 C 28.48975330 45.20241787 51.76147699 H 29.05733631 44.25863177 51.72081783 C 27.11095488 44.97809189 51.22000917 C 26.56629511 45.82127061 50.31197814 C 27.31483706 47.02190894 49.79579574 H 26.62799349 47.88053961 49.81315165 C 27.80203834 46.82632709 48.35121021 H 28.37102811 47.71135776 48.04192834 H 26.94473811 46.70727650 47.67861523 H 28.44123605 45.93906176 48.25338474 C 26.38517919 43.75891622 51.67156667 C 24.99029686 43.57939065 51.21082697 H 24.46679579 42.70729027 51.60388357 C 24.43438825 44.42900555 50.33025844 H 23.41803729 44.30957700 49.95313371 C 25.18048865 45.59300700 49.80638227 O 28.37271981 47.39871960 50.68159815 O 26.93470821 42.90880382 52.36824464 O 24.66288984 46.36024895 48.99512583 H 31.09565214 46.35865919 52.22085170 H 30.31241870 47.95110870 52.09009814 C 29.34739571 46.55514833 53.44445786 O 29.48489222 47.00523648 54.55064145 O 28.39972820 45.59781731 53.16001532 NAME = C10H16O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H16O2/c1-7-3-9(11)5-8(2)6-10(12)4-7/h7-8H,3-6H2,1-2H3/t7-,8+ # SMILES : C[C@@H]1CC(=O)C[C@@H](CC(=O)C1)C # Smarts: Unknown # Reference code: GETNUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.47776404 47.38195642 37.81090358 H 41.94069817 48.52921559 39.04725002 H 42.61821893 46.96920099 39.53754375 O 42.61640615 49.75969191 41.30625343 O 42.30840429 50.66681261 37.50500231 C 44.55323080 48.83726613 40.24940013 C 44.12236028 48.36875275 38.83143037 C 44.34860889 49.43923210 37.72744953 H 45.61832933 49.11154895 40.23119888 H 44.43519035 47.98588198 40.93417707 H 44.82140588 47.55427444 38.58027202 H 45.41327901 49.71479541 37.70414497 H 44.09661528 48.98203058 36.76041262 C 43.71779702 49.97478631 40.82687018 C 43.47679333 50.68365119 37.85673904 C 44.11105129 51.96813005 38.37652563 C 45.05016191 51.86878015 39.59157571 C 44.31236464 51.37768278 40.84961562 C 45.71177850 53.22624527 39.86189749 H 44.68588473 52.37663408 37.52510704 H 43.29340021 52.67670007 38.57253699 H 45.85601652 51.15435371 39.35542219 H 43.50132361 52.06883658 41.12081352 H 45.02559814 51.38030119 41.69431801 H 46.27152317 53.57755730 38.98419974 H 46.41194146 53.16615193 40.70643881 H 44.95979698 53.99063293 40.10581039 NAME = C21H20ClNOS:GW5000.v0 # Number of atoms: 45 # Common name: Unknown # InChI=1S/C21H20ClNOS/c1-17(19-10-6-3-7-11-19)23(16-18-8-4-2-5-9-18)25(24)21-14-12-20(22)13-15-21/h2-15,17H,16H2,1H3/t17-,25+/m1/s1 # SMILES : Clc1ccc(cc1)[S@](=O)N([C@@H](c1ccccc1)C)Cc1ccccc1 # Smarts: Unknown # Reference code: IPUBOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.72677477 49.46413193 37.82306231 Cl 40.47897484 51.04200005 47.00565053 C 44.04121134 50.58056548 41.03376546 C 44.13368591 50.55594764 39.63809166 C 43.64588037 49.46871288 38.91018887 C 43.06032926 48.39035747 39.57360105 H 42.67970122 47.53994643 39.00795732 C 42.96156463 48.40684368 40.96770207 H 42.49780943 47.57057963 41.49136425 C 43.44904774 49.49365101 41.69125222 H 43.36875710 49.50501287 42.77858646 C 44.05310532 50.60393928 45.25442853 H 44.74851456 49.79570691 45.02572464 C 42.85739264 50.33073715 45.91296312 H 42.60281669 49.31577624 46.21278070 C 44.57167595 51.76108829 41.81384934 H 43.78170463 52.17399612 42.45564893 C 44.35151085 51.91376684 44.87352493 C 41.97628899 51.38137727 46.18771129 C 42.27894861 52.69443942 45.82597025 H 41.58061625 53.49691038 46.05679408 C 43.48331821 52.96024280 45.17358159 H 43.76124433 53.97386605 44.88346931 H 47.43295008 50.04538821 39.46786065 C 46.87999777 50.82951499 41.98753309 H 46.50670916 49.90073353 41.52606586 C 48.00843540 50.43622385 42.94399481 H 48.49335858 51.31059236 43.39607571 H 48.77188657 49.89122296 42.37501113 H 47.64039972 49.78570176 43.74852873 C 48.43082285 53.21216336 38.71520793 H 48.82615550 53.80166869 37.88801776 C 48.17075822 51.85145901 38.54649473 H 48.36076322 51.37162528 37.58613953 S 45.95207953 52.29144774 44.10297133 N 45.69624366 51.38239979 42.69221086 O 45.93201716 53.76991978 43.87607360 C 47.40304400 51.69900075 40.84879117 C 47.66399028 53.06602031 41.00914867 H 47.44581816 53.55717954 41.95899785 C 48.17239818 53.81553766 39.94776975 H 48.36344639 54.87997043 40.08516462 C 47.65556022 51.10518488 39.60689650 H 44.87179878 52.56030946 41.11822532 NAME = C8H16PS:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H16PS/c10-9-5-1-3-8(7-9)4-2-6-9/h8-9H,1-7H2 # SMILES : [S][P@]12CCC[C@@H](C2)CCC1 # Smarts: Unknown # Reference code: GEXDES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.81245126 21.50941671 22.89173405 C 22.75762603 21.97025830 21.86905778 C 21.77162968 23.03080299 22.38952508 C 24.53312744 24.66773347 21.65586804 C 25.44855000 23.99623157 22.69596941 C 23.17100151 23.83627913 24.35621147 C 22.37459515 24.26132935 23.10328058 H 23.36118707 20.86582147 23.66302396 H 24.60516163 20.91346020 22.41874876 H 23.25972864 22.33516196 20.96436929 H 22.18281148 21.08867408 21.54581549 H 21.14734719 23.37342411 21.55005403 H 21.08112715 22.54857066 23.10139719 H 24.33438751 23.96639247 20.83589125 H 23.53419866 24.70449013 24.92480512 H 22.56288629 23.22839536 25.04151925 C 23.20804618 25.21329967 22.21651422 H 23.42525972 26.11111553 22.81891424 H 22.58551653 25.55795256 21.37657760 H 25.08672172 25.50111314 21.19640713 H 21.51478047 24.85517135 23.45598478 S 25.78469983 22.19069285 25.30003013 H 25.91188578 24.74488151 23.35745965 H 26.27588835 23.45229499 22.21957439 NAME = C8H12F2O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H12F2O2/c9-7(10)1-3-8(4-2-7)11-5-6-12-8/h1-6H2 # SMILES : FC1(F)CCC2(CC1)OCCO2 # Smarts: Unknown # Reference code: GIJBOS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 6.95315141 17.06429016 21.16244701 H 6.68608031 15.91828082 19.83333800 C 7.83377166 17.69587005 19.27839199 H 8.19877148 17.23878854 18.34820303 O 9.39632119 19.52895298 18.85102602 C 8.95447512 18.58081260 19.83448809 H 6.97657468 18.33225314 19.02228379 C 8.90707199 20.81580218 19.23934349 H 7.90785265 21.00756069 18.80947271 H 8.10870546 21.35419606 21.22935336 F 9.08340079 15.02635692 19.68216292 F 8.22027968 14.90063868 21.71754972 C 10.16208585 17.74663078 20.27791304 H 10.61863500 17.30441005 19.38120483 C 9.76122567 16.65276240 21.27449853 H 9.42530244 17.10632968 22.21731812 H 10.60668737 15.99069212 21.50345245 C 8.61728875 15.80551447 20.74346461 O 8.42300884 19.34576751 20.93630399 H 10.90911110 18.41686823 20.72386841 H 9.61178905 21.57248744 18.87335458 C 8.84810754 20.69853054 20.75370573 H 9.83852073 20.87166040 21.21160972 NAME = C15H14ClN:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H14ClN/c1-11-3-8-15(12(2)9-11)17-10-13-4-6-14(16)7-5-13/h3-10H,1-2H3/b17-10+ # SMILES : Clc1ccc(cc1)/C=N/c1ccc(cc1C)C # Smarts: Unknown # Reference code: AWUSAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.60201955 28.15007725 22.06072107 H 26.12184809 27.57075735 22.85878486 H 26.07162557 27.93240214 21.12217037 C 26.01843348 30.11963508 23.54445186 H 25.55461436 29.43003952 24.25171359 H 26.04762521 36.26062213 22.59818544 C 26.58148496 32.40017293 22.91223687 N 26.54915835 33.78137201 23.12482473 C 26.17832007 37.97734264 23.89789096 H 25.88083927 38.69825437 23.13839795 C 26.27130811 36.62506385 23.60009859 C 26.01408045 31.48545011 23.81493921 H 25.52547241 31.86011706 24.71499727 C 27.14579872 30.54729176 21.46953537 H 27.59057084 30.17928156 20.54157544 H 27.62858788 27.77309082 21.94353977 C 27.14523622 31.92205180 21.70341400 C 27.75468733 32.88070629 20.72050824 H 27.95653455 32.38688605 19.76228141 H 28.70345471 33.29227441 21.09592033 H 27.09196826 33.74003365 20.55102567 Cl 26.35077503 40.10982593 25.57022702 C 26.94387318 36.16309517 25.87668743 H 27.24377383 35.45281043 26.64899889 C 26.85277317 37.51647545 26.19034962 H 27.07525313 37.87633530 27.19303647 C 26.46997251 38.41581750 25.19486030 C 26.65707981 35.69638163 24.58389559 C 26.76753364 34.26881602 24.29231290 H 27.06929854 33.62619702 25.14082759 NAME = C9H8N2O3S:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H8N2O3S/c1-14-8(13)5-6-4-7(12)10-9-11(6)2-3-15-9/h2-4H,5H2,1H3 # SMILES : COC(=O)Cc1cc(=O)nc2n1ccs2 # Smarts: Unknown # Reference code: GINMUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.00846979 20.54916945 20.96662771 N 23.94834927 20.16967869 19.78319231 C 22.80066993 20.92000900 20.10594239 C 24.76360996 20.63678436 18.90148460 C 26.62239403 21.10889600 17.29950962 H 27.53097627 21.08875059 16.70996187 O 25.30898817 25.26605705 17.53455783 O 23.74961507 25.63887671 19.14160661 N 24.64470349 21.83947152 18.19174834 C 23.50207041 22.60753841 18.42228161 C 22.61289121 22.16149838 19.34395613 C 25.69592852 22.09022005 17.31023293 C 23.31356542 23.87406979 17.62961094 C 24.25097077 24.99737728 18.06790451 C 24.58327122 26.68950303 19.68337888 H 21.71265509 22.73829463 19.54497735 H 25.73060966 23.02705086 16.76415540 H 22.27723450 24.19909208 17.76955676 H 23.48345236 23.69731030 16.55935018 H 24.74594593 27.47299617 18.93386516 H 25.55152263 26.28278193 19.99833733 H 24.03085522 27.08138766 20.54073779 NAME = C13H10N2O4:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H10N2O4/c16-13(14-10-4-2-1-3-5-10)19-12-8-6-11(7-9-12)15(17)18/h1-9H,(H,14,16) # SMILES : O=C(Nc1ccccc1)Oc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: GISTAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.43399171 42.91139447 40.57108762 H 33.38688927 43.60327510 41.41432167 C 32.68030633 43.15659427 39.42762512 H 32.04653135 44.04193458 39.38434403 C 32.73577341 42.27535913 38.34600713 H 32.14616217 42.46595641 37.45032555 C 33.55449448 41.14876520 38.42675580 N 40.23933902 37.83888795 46.07663637 O 36.16833776 39.62954696 41.49920735 O 40.05481400 37.59740344 47.27257291 H 34.95130755 40.00834236 39.62192795 C 37.26253273 40.04834539 44.03737644 C 37.09065414 39.74445540 45.39132970 H 36.18929585 40.08134937 45.90021267 C 38.06622725 39.02147605 46.06527343 H 37.96321906 38.76767826 47.11741337 C 39.20021189 38.60939431 45.36702390 C 39.37983593 38.91011160 44.01782035 C 38.40642491 39.63821579 43.34334177 O 41.22912739 37.48404748 45.43153816 H 40.28251734 38.57423165 43.51319326 C 34.25681930 41.77673053 40.64779387 N 34.98944836 41.59936686 41.83754928 H 34.85994404 42.30287152 42.55694934 O 36.27990651 40.83964942 43.47297468 C 34.31695585 40.88774949 39.56524580 C 35.84217051 40.58573578 42.16485532 H 38.53111339 39.87914642 42.29173761 NAME = C9H12N2O2(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H12N2O2/c1-3-9(12)11-10-7(2)8-5-4-6-13-8/h4-6H,3H2,1-2H3,(H,11,12)/b10-7+ # SMILES : CCC(=O)N/N=C(/c1ccco1)\C # Smarts: Unknown # Reference code: GITJAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 22.28633301 14.22492675 19.83095686 C 19.87184749 13.61927184 16.65086142 H 19.61056902 14.39207764 15.93847047 C 19.54719834 12.29815539 16.76880484 H 18.90620041 11.72969553 16.10494277 C 20.22020829 11.83012863 17.93393168 H 20.19003688 10.82354108 18.33361175 C 20.91521018 12.90426586 18.45256739 C 21.77189423 13.04991630 19.61035193 C 22.01569306 11.84647399 20.48341209 H 21.67519198 12.02892433 21.51451128 H 21.48733519 10.96334136 20.11539240 N 23.08684796 14.37771213 20.90590586 H 23.30111645 13.60924428 21.54718890 H 23.08728912 11.59668160 20.52427070 O 24.39830148 15.64570641 22.22611684 C 23.68456658 15.59016654 21.23119915 C 23.39204323 16.75385480 20.30633298 H 23.68465017 16.45965378 19.28656232 H 22.29957291 16.87709402 20.24912392 C 24.08336071 18.04025108 20.74279107 H 25.17318295 17.91892840 20.77071408 H 23.84546337 18.85419506 20.04603448 H 23.76538427 18.34394789 21.74773214 NAME = C8H10N4O:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H10N4O/c13-6-5-12-4-3-11-8(12)7-9-1-2-10-7/h1-4,13H,5-6H2,(H,9,10) # SMILES : OCCn1ccnc1c1ncc[nH]1 # Smarts: Unknown # Reference code: GODZOO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.92622256 28.14750307 32.94715804 H 20.97601337 28.41418340 33.18299447 N 23.89664276 28.25667759 31.91664581 C 22.68890120 28.81009856 32.02478770 C 22.68294497 27.11842728 33.45252847 H 22.30714699 26.44013364 34.20817722 C 23.89439492 27.20430707 32.80027671 H 24.76348684 26.56721944 32.92338436 H 25.29167077 32.97985201 29.70258838 N 22.77081452 30.67759761 30.34556496 C 21.89012251 31.66799083 29.96923464 H 22.15271314 32.39910547 29.21507979 C 24.12316149 30.49349507 29.82897065 H 24.12590022 30.81841786 28.77820250 H 24.36075214 29.42324939 29.86772625 H 26.17733908 30.93983983 30.27557880 O 25.02992061 32.67330696 30.58424177 N 20.91813201 30.42227831 31.57793255 C 22.14100900 29.95203175 31.32886659 C 20.75912645 31.48877106 30.73528554 C 25.18033668 31.25466573 30.63080370 H 25.10372703 30.97373897 31.68857487 NAME = C10H10FNO:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H10FNO/c1-2(13)12-10-6-3-7(10)5-8(10)4(6)9(3,5)11/h3-8H,1H3,(H,12,13)/t3-,4+,5-,6-,7+,8-,9-,10- # SMILES : CC(=O)N[C@]12[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@]42F # Smarts: Unknown # Reference code: GOGXIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.18711556 23.02793319 15.23617057 C 23.34953398 22.10815958 14.36802080 H 23.53384652 22.22168234 13.29244400 H 22.28877594 22.30226471 14.57016080 H 23.55221344 21.06953546 14.65720114 N 25.03735518 23.87480098 14.56783174 C 25.87441979 24.78875116 15.26237476 C 26.84780318 25.76391319 14.52283703 C 27.00834528 24.41655165 16.29086007 C 25.39648855 25.95867226 16.20304044 C 27.49338499 26.54944983 16.46665267 C 27.98722417 25.39155388 15.53988925 C 26.52703839 25.58256406 17.22370983 C 26.37004384 26.93874238 15.45176704 H 25.07329665 23.85366668 13.55523668 H 26.96680502 25.82643875 13.43597133 H 27.24258060 23.40208332 16.62018148 H 24.35590063 26.16383511 16.46290828 H 29.02911174 25.18646567 15.28105703 H 26.40328798 25.51483048 18.30635382 F 28.32462317 27.45322303 17.07782526 H 26.13580823 27.95456277 15.12338687 NAME = C12H8F2N2O2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H8F2N2O2/c13-8-4-1-5-9(14)10(8)16-11-7(12(17)18)3-2-6-15-11/h1-6H,(H,15,16)(H,17,18) # SMILES : OC(=O)c1cccnc1Nc1c(F)cccc1F # Smarts: Unknown # Reference code: MUYSOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.23345426 31.94324730 18.98916485 C 28.62013944 31.38959746 21.05705185 H 28.04094236 32.21030922 21.47699456 O 31.31284352 25.54398050 19.47389492 O 32.87971418 24.73872134 18.06826439 H 32.52807379 23.92974120 18.48593683 N 30.86190136 28.18452512 19.46168721 H 30.71675695 27.24686342 19.85293023 C 33.62627241 27.24570718 17.22617798 H 34.14651699 26.36037883 16.86576505 C 32.57513447 27.08765685 18.13860779 C 32.18134839 25.76488587 18.63054125 C 31.90881965 28.27353070 18.58972984 C 33.99473803 28.51373772 16.79977904 F 29.49587244 30.03190522 17.81249585 N 32.28775542 29.50202575 18.19245958 C 30.13154586 29.27108336 19.96247945 C 33.29250364 29.60363832 17.32611093 H 33.56185436 30.62337033 17.03739072 C 29.45815694 30.19729859 19.14961954 C 29.98145487 29.44503687 21.34637545 H 34.80717676 28.66375583 16.09186159 F 30.59790433 28.55342956 22.15926046 C 29.24142683 30.47509622 21.90778340 H 29.17112333 30.55279269 22.99077799 NAME = C11H8ClNO2S2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H8ClNO2S2/c1-7(14)15-13-10(6-17-11(13)16)8-2-4-9(12)5-3-8/h2-6H,1H3 # SMILES : CC(=O)On1c(=S)scc1c1ccc(cc1)Cl # Smarts: Unknown # Reference code: GOHKAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.12214117 36.87182286 30.94801186 Cl 18.82055363 36.56463779 33.70133351 H 22.35283923 31.43749771 29.90755598 C 23.88900887 35.62077620 27.29405557 C 22.09511433 37.37311567 27.69532939 H 21.44640828 38.23963013 27.64402955 N 23.18584529 35.55600116 28.48129855 O 21.74464891 33.37504294 28.22536952 S 23.25114462 37.02739455 26.45050275 S 25.05890944 34.59395326 26.75887497 C 22.17339874 36.48772560 28.72470703 C 21.37066734 36.47158869 29.95170923 C 21.95221230 36.28774249 31.21794520 H 23.02645107 36.13658058 31.30722659 C 21.17247953 36.31659066 32.36994155 H 21.62716736 36.18233017 33.34961767 C 19.79727075 36.53241831 32.26347228 C 19.98453218 36.68033332 29.87063940 H 19.51565658 36.78979687 28.89342562 C 22.62640983 33.35502380 29.03348793 C 23.11337326 32.22190316 29.87958752 H 23.36128373 32.56001275 30.89194107 H 24.03175179 31.82568190 29.42416241 O 23.41865741 34.49915982 29.34003472 NAME = C12H11F2NO2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H11F2NO2/c1-7-6-15-10(16)8-4-2-3-5-9(8)12(15,17)11(7,13)14/h2-5,7,17H,6H2,1H3/t7-,12+/m1/s1 # SMILES : C[C@@H]1CN2[C@](C1(F)F)(O)c1c(C2=O)cccc1 # Smarts: Unknown # Reference code: GUGGAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.85018965 57.15134697 49.95614654 N 39.67109650 55.08803941 55.18854714 C 38.38264636 54.81928641 54.72064853 C 40.52537484 55.68870847 54.16475104 O 37.54390502 54.15161838 55.30381590 C 40.40408093 54.16988976 56.06973315 C 38.30492290 55.45947596 53.37459674 C 37.22112730 55.57953109 52.51144793 C 39.57078308 55.93137277 53.02208481 C 37.43839522 56.19563754 51.27632719 C 39.79272739 56.55637666 51.80186337 C 38.70683665 56.67771133 50.92719565 H 40.54284496 57.53532034 54.76130260 H 39.89244917 53.19655950 56.06495317 H 40.42545966 54.53427443 57.10504961 H 36.24149643 55.19846949 52.79844506 H 40.77950297 56.93119306 51.53182896 C 42.49633799 52.72583561 55.57871021 H 42.61268129 52.44984885 56.63495284 H 41.90385900 51.94519211 55.08561551 H 43.49554128 52.73847508 55.12476180 F 41.11360118 53.57619241 53.22230378 F 42.76158285 55.02139895 53.42746487 C 41.61436133 54.58347648 54.02338850 O 41.21393534 56.85120478 54.60057172 C 41.82579038 54.08892544 55.46102431 H 42.45839291 54.85590071 55.93157853 NAME = C8H8Br2O2S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C8H8Br2O2S/c1-3-4(2)12-6-5(11-3)7(9)13-8(6)10/h3-4H,1-2H3/t3-,4+ # SMILES : C[C@@H]1Oc2c(Br)sc(c2O[C@@H]1C)Br # Smarts: Unknown # Reference code: GUMFIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 123, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.88951872 33.07043514 32.39709894 H 30.92043166 32.81764442 31.94996310 H 32.63132832 33.17619588 31.59482674 H 31.79029053 34.03782276 32.90354146 C 32.58249516 30.62550428 32.77584197 H 33.43342806 30.71452680 32.08590482 C 31.39138897 29.99650109 32.06382583 H 31.64614035 28.97452235 31.75998378 H 31.13199587 30.56596211 31.16218978 H 30.50581135 29.95762583 32.71078550 Br 29.65986222 31.95276805 37.26918081 S 31.36571962 29.31020890 37.29329548 O 31.29448983 31.93519786 34.40490255 O 33.08219942 29.73185180 33.81151718 C 30.88418363 30.76747263 36.49115004 C 31.49491973 30.90296905 35.26881417 C 32.36384314 29.80402477 34.96460375 C 32.39449608 28.86989508 35.97091343 C 32.32807160 32.01156176 33.38861106 H 33.26280368 32.32413080 33.88727430 NAME = C10H4Br2Cl2N2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H4Br2Cl2N2/c11-7-3-15-9(13)1-5(7)6-2-10(14)16-4-8(6)12/h1-4H # SMILES : Brc1cnc(cc1c1cc(Cl)ncc1Br)Cl # Smarts: Unknown # Reference code: GUZLET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 13.63558601 23.33546409 24.79400268 Cl 14.32329190 30.78672841 22.86707871 H 13.70848251 28.02613097 23.27407069 H 15.87106749 25.36276903 23.27407069 Br 16.86825558 26.67718156 26.97264835 Br 12.71129442 26.71171844 26.97264836 C 14.49773448 28.31925058 23.96303011 C 15.08181552 25.06964942 23.96303011 C 14.99117101 29.62563962 23.98111847 C 14.58837899 23.76326038 23.98111847 N 15.94396399 30.05343591 24.79400268 C 15.03581538 27.39531780 24.86154275 C 14.54373463 25.99358220 24.86154275 C 16.04972429 27.84418209 25.72114802 C 13.52982571 25.54471791 25.72114802 C 16.46862860 29.17310335 25.65342044 C 13.11092140 24.21579665 25.65342044 H 12.32407362 23.84987227 26.31463946 H 17.25547638 29.53902774 26.31463946 NAME = C10H4Br4N2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H4Br4N2/c11-7-2-1-6(10(14)16-7)5-3-8(12)15-9(13)4-5/h1-4H # SMILES : Brc1ccc(c(n1)Br)c1cc(Br)nc(c1)Br # Smarts: Unknown # Reference code: GUZLUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 129, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 30.84030251 44.85922306 27.99890153 Br 28.17032459 46.58469942 32.49028565 N 29.62899780 45.48053840 30.41044466 C 29.36100685 45.31930984 31.69505696 C 30.75115025 43.38348924 31.88088671 C 30.45475252 44.60809499 29.85205727 C 31.05006629 43.54129802 30.52124072 H 31.72485342 42.86312096 30.00610243 C 31.36902564 42.30316894 32.68478646 C 31.18503689 40.92736351 32.45060626 C 29.88482007 44.30018988 32.49004008 H 29.61529941 44.21212048 33.53963421 Br 33.35309166 38.89494293 35.15104658 N 31.75299962 39.97044589 33.16466624 C 32.54011878 40.31377384 34.16892048 C 32.19241156 42.62721606 33.77431040 H 32.36903046 43.67730126 34.00862336 C 32.79563677 41.63499795 34.53839249 H 33.44147010 41.87268793 35.37963841 NAME = C13H12N2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H12N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9,14H,1H3 # SMILES : Cn1c2ccccc2[nH]c2c1cccc2 # Smarts: Unknown # Reference code: HABVIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.31974070 35.71687833 25.59959956 H 20.64517881 34.84477161 25.02961105 C 19.33465710 36.56894893 25.08647050 H 18.89075583 36.35848623 24.11447575 C 18.93962918 37.68106026 25.81961873 H 18.18365080 38.36084122 25.42891830 C 19.51904748 37.94262357 27.06916624 H 19.21395885 38.82940886 27.62046062 C 20.47406860 37.07753396 27.61002986 C 20.50120869 38.25331476 29.77543749 H 19.40833540 38.26586680 29.69095832 H 20.88022146 39.27031320 29.56181047 H 20.75766426 37.99813525 30.81023259 N 21.03412350 37.24159289 28.89100648 N 21.83243510 35.09991227 27.41652395 H 22.19460341 34.37485795 26.80650200 C 22.31521461 36.71260472 29.13689344 C 23.18411869 37.21614005 30.10872136 H 22.90633274 38.09737992 30.68286426 C 24.41570912 36.59565462 30.36104870 H 25.06629308 36.99631918 31.13723408 C 24.80224319 35.48541390 29.62057518 H 25.75763352 34.99768397 29.80890779 C 23.95822672 34.99593630 28.61669798 H 24.25424202 34.12995789 28.02186679 C 22.72305893 35.59233007 28.37577336 NAME = C10H9N2O5:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H9N2O5/c1-17-10(14)8-9(13)12(16)7-5-3-2-4-6(7)11(8)15/h2-5,11,16H,1H3 # SMILES : COC(=O)[C]1C(=O)N(O)c2c([N+]1[O-])cccc2 # Smarts: Unknown # Reference code: HAKHEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.13687132 16.54151349 25.26036424 O 17.06810301 14.32307428 22.70853154 O 16.46461915 16.31019485 21.77467896 N 19.17100865 16.65203319 23.30812427 C 17.89274249 16.36475383 23.63474634 C 17.30271422 16.75018653 24.88167593 C 19.98640081 17.35488152 24.24201151 C 17.10845597 15.53103365 22.65839887 C 15.68563366 15.59671177 20.78494929 H 14.91744965 14.98715231 21.27505954 H 15.23022755 16.37201537 20.16430475 H 16.33854410 14.95095544 20.18601245 O 17.56204920 17.80587690 26.93394241 N 18.14848992 17.43804771 25.74522950 C 19.44869450 17.75325582 25.48909307 C 20.26074756 18.44984395 26.40273255 H 19.84106939 18.75254657 27.35845069 H 16.64877399 17.41802437 26.76543766 C 21.31234943 17.64769968 23.91482209 H 21.67731631 17.31909912 22.94438485 C 22.10451921 18.33368089 24.82147759 H 23.13876258 18.56348764 24.57186410 C 21.57357436 18.73109309 26.06098092 H 22.20120784 19.27000832 26.76994820 NAME = C10H8N2S:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C10H8N2S/c1-5-11-6-2-9(1)13-10-3-7-12-8-4-10/h1-8H # SMILES : n1ccc(cc1)Sc1ccncc1 # Smarts: Unknown # Reference code: HAKNAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.72004819 11.74476601 18.02267954 C 14.46845226 11.86569666 16.85358408 N 14.07600289 12.55493085 15.77122628 C 12.88432823 13.16191093 15.84884681 H 12.57103286 13.72258728 14.96471703 C 12.06034799 13.12759206 16.97422792 H 11.11205893 13.66412295 16.98259840 S 11.37024324 12.27201091 19.46387511 C 12.41095056 12.25002045 20.89718198 C 12.75508195 11.52469817 23.16215271 H 12.44863760 10.93297358 24.02825373 C 11.99757825 11.48103085 21.99130042 H 11.10902483 10.85341370 21.92982320 H 14.09449433 11.15051131 18.85465106 H 15.43881936 11.36844594 16.77995229 C 13.56972675 13.02451647 21.03628703 H 13.93071282 13.65550010 20.22568534 C 14.25819546 12.97443102 22.24667251 H 15.16878304 13.56498458 22.37469396 N 13.87449548 12.24625573 23.30643444 NAME = C11H11NO2(3):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H11NO2/c1-2-12-9-6-4-3-5-8(9)10(13)7-11(12)14/h3-7,13H,2H2,1H3 # SMILES : CCn1c(=O)cc(c2c1cccc2)O # Smarts: Unknown # Reference code: HAMYUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.47402112 30.63872031 32.18772185 C 28.44715540 32.71009737 30.91469652 H 27.49648100 32.59219499 31.43432974 C 29.44769435 31.79191613 31.02049502 C 30.69631256 31.97897417 30.32960863 C 30.84634101 33.14702284 29.52982203 H 30.45586336 34.99241329 27.66890075 O 27.69594810 34.76488924 30.02050843 N 29.80540542 34.05484368 29.42254314 C 28.57803374 33.90654926 30.11698185 C 29.92522405 35.25911928 28.59151059 H 28.89861635 35.53344555 28.32501388 C 30.59588257 36.42424690 29.31762285 H 30.66225982 37.29420910 28.65070779 H 31.61079071 36.17297174 29.65306563 H 30.00416455 36.71277130 30.19509402 C 31.74826930 31.05113602 30.42756905 H 31.60053032 30.16682015 31.04433567 C 32.94320604 31.25559169 29.75680946 H 33.75243746 30.53176014 29.83915684 C 33.09773117 32.40816022 28.97575406 H 34.03425482 32.58669341 28.44738006 C 32.07520414 33.33967747 28.86280376 H 32.23696938 34.22666359 28.25679479 NAME = C8H13N3O4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C8H13N3O4/c1-4-8(5(12)9-2)6(13)10(3)7(14)11(8)15/h15H,4H2,1-3H3,(H,9,12)/t8-/m0/s1 # SMILES : CNC(=O)[C@]1(CC)N(O)C(=O)N(C1=O)C # Smarts: Unknown # Reference code: HANMAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.88588538 17.47194884 19.08341138 C 23.12040686 16.65105936 18.28442249 H 23.99255841 17.30980312 18.19218153 H 23.08799649 16.20141202 19.28181956 H 23.19288204 15.86403757 17.52394911 C 19.13648386 18.04508747 16.25906953 C 19.09626233 16.52077405 16.34522840 H 18.84750047 16.16613636 17.35457610 H 18.32693196 16.13148783 15.66657273 H 20.05163513 16.06769780 16.04621949 N 21.89620822 17.40883033 18.10721087 O 20.84701831 16.86513945 20.13145448 C 20.75890077 22.43962533 17.89832965 H 20.53737363 22.74788308 16.87105732 H 20.07487589 22.96055009 18.58270114 H 21.79152236 22.72584117 18.14161286 C 20.21839056 20.25109798 16.89805962 C 20.16836628 18.71919797 17.18337367 H 19.38851755 18.38027813 15.24555243 H 18.15233381 18.47088496 16.49608560 N 20.58539579 21.00248344 17.97229834 H 20.75041062 20.51118287 18.84421339 N 19.97905658 18.43659160 18.61741332 O 19.96937382 20.70267165 15.78926517 O 22.26092530 18.19272274 15.96131558 O 18.65200021 18.28196911 19.05710372 H 18.53103327 18.99125806 19.71122642 NAME = C10H11NO2(3):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H11NO2/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h1-2,7-9H,3-4,6H2/t7-,8-,9+/m1/s1 # SMILES : N#C[C@@H]1C(=O)OC[C@@H]2[C@H]1CC=CC2 # Smarts: Unknown # Reference code: HASVII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.92059166 22.95894642 23.12669251 C 28.56262064 22.63457568 22.81542076 H 28.35266939 22.75912435 21.74556454 H 29.65484398 22.63896911 22.95508061 O 28.09333893 21.29129975 23.11543206 O 27.54963258 19.73852568 24.60003108 C 27.52100155 21.99985574 25.43721488 H 26.42032695 22.10003942 25.47488707 H 29.21407412 23.32617521 25.32147660 C 27.94710847 21.51631016 26.74600745 N 28.31754463 21.20726503 27.80271876 C 25.67756393 24.67963335 24.37955645 H 24.67255344 25.02589900 24.12966902 C 26.42075942 23.92620905 23.31354119 H 26.34533572 24.46619115 22.35620634 C 27.90770014 23.71669971 23.65368086 H 28.44679017 24.65360293 23.43682745 C 28.13062686 23.39504872 25.13859305 C 27.54049080 24.48337833 26.04513797 H 27.49592128 24.12308225 27.08487233 H 28.22785142 25.34612615 26.07170089 C 26.17945435 24.93512609 25.59408592 H 25.58126448 25.49855828 26.31274101 NAME = C19H22N2O4S:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C19H22N2O4S/c1-13-4-7-15(8-5-13)26(23,24)20-11-10-16-17-12-14(25-3)6-9-18(17)21(2)19(16)22/h4-9,12,16,20H,10-11H2,1-3H3/t16-/m0/s1 # SMILES : COc1ccc2c(c1)[C@H](CCNS(=O)(=O)c1ccc(cc1)C)C(=O)N2C # Smarts: Unknown # Reference code: IYAVOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.04841653 22.56679077 23.25231892 O 16.66448977 20.85901994 24.51438549 N 18.47105408 22.14965754 25.65668311 C 18.55967929 21.31219420 26.85827578 C 18.54725439 22.15723489 28.13061022 C 17.33710300 23.10159848 28.28276075 C 17.51693582 23.91311084 29.57990436 N 16.42573889 23.64244687 30.38768395 C 15.51230399 22.78866697 29.74439777 C 15.99365708 22.44787544 28.47289630 C 15.23132626 21.66171935 27.61581854 C 13.98554007 21.18887431 28.06787831 O 13.14960446 20.40654000 27.31767332 C 13.57659370 20.06535540 26.00032926 C 13.52583493 21.51637623 29.35099353 C 14.28029771 22.32762595 30.20069409 C 16.25162983 24.21150022 31.70246452 C 19.09291042 20.21483009 23.79150344 C 18.88464333 18.90952985 24.24056981 H 17.69490615 20.63756226 26.84237795 H 19.46596120 20.68160485 26.84889106 H 18.58240320 21.46805769 28.98819230 H 19.45709732 22.77458866 28.19043672 H 17.32695190 23.79973068 27.43116096 H 15.58081117 21.44224573 26.60927488 H 12.77424412 19.45175959 25.57896065 H 13.72402053 20.95827351 25.37380508 H 14.51346269 19.48666184 26.01318151 H 12.55628219 21.13365693 29.66649247 H 13.90028685 22.59026658 31.18718416 H 16.17427458 23.42298166 32.46528466 H 17.98112421 18.66646927 24.79724077 H 19.26573024 22.76800480 25.49262582 O 18.46097096 24.63441339 29.87455461 H 15.34679761 24.83558967 31.74652027 H 17.12994067 24.83262127 31.90952616 H 21.91078827 16.86241759 21.82134488 C 19.83055964 17.92758911 23.94888312 C 20.98426632 18.22536487 23.21210277 C 21.16732883 19.54517854 22.76884271 C 20.23508949 20.53808527 23.05261662 C 21.99032063 17.15781097 22.87825520 H 19.66499664 16.90722479 24.29734807 H 22.05431365 19.79709356 22.18549165 H 20.37511932 21.55621443 22.69174304 H 21.84008755 16.25762351 23.48600805 H 23.01784044 17.51143922 23.03692189 NAME = C9H12N4O2S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H12N4O2S/c1-5-4-6(2)11-7(10-5)12-8(16)13-9(14)15-3/h4H,1-3H3,(H2,10,11,12,13,14,16) # SMILES : COC(=O)NC(=S)Nc1nc(C)cc(n1)C # Smarts: Unknown # Reference code: HAYSEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.14094786 39.67240955 48.17418257 H 12.98339454 39.67199400 42.80234951 C 15.55125670 40.55400000 38.27660196 H 14.46748339 40.55400000 38.12955253 H 16.00017280 41.44705660 37.82411403 S 19.74378580 40.55400000 41.94167101 N 16.64167008 40.55400000 45.66400868 N 15.41983139 40.55400000 43.59700413 N 17.77316263 40.55400000 43.67552757 N 17.05612246 40.55400000 41.48019054 O 18.00018513 40.55400000 39.33510335 O 15.74144746 40.55400000 39.70255920 C 15.58071780 40.55400000 47.83463996 C 15.48563113 40.55400000 46.33854707 C 14.25175823 40.55400000 45.67079731 C 14.25943807 40.55400000 44.27674233 C 13.00566105 40.55400000 43.45694402 C 16.54982030 40.55400000 44.32281175 C 18.13633762 40.55400000 42.32676806 C 17.05773883 40.55400000 40.08859352 H 18.57681761 40.55400000 44.29865895 H 16.13098073 40.55400000 41.95477297 H 13.31506512 40.55400000 46.22469096 H 14.59300017 40.55400000 48.30815824 H 16.14094786 41.43559045 48.17418257 H 12.10847714 40.55400000 44.08498343 H 12.98339454 41.43600600 42.80234951 NAME = C7H8ClN3O4S2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) # SMILES : Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N # Smarts: Unknown # Reference code: HCSBTZ03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 145, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.72598563 15.70923977 22.80918273 H 7.07522293 14.47855188 19.07909641 H 6.88120594 16.15092290 18.48684833 H 5.37338368 16.13871312 20.29931052 H 4.73687326 16.10881670 22.58762178 Cl 4.81501983 15.65049729 25.31976330 S 9.16840027 14.77450219 20.85619326 S 7.80322163 14.38484729 26.11539037 O 10.43046148 15.33154060 21.28401430 O 9.06269721 13.41517937 20.37726846 O 9.20640039 14.04861222 26.03480929 O 6.81565426 13.45906735 26.61596848 N 8.58844880 15.76925997 19.62894793 N 7.71356685 15.73121392 27.08363599 C 7.18124106 15.54180375 19.34812933 C 6.66002872 15.53260048 21.76936414 C 7.93745845 15.02468406 22.11660595 C 8.24802909 14.71617869 23.43680756 C 7.31322693 14.87832172 24.45784913 C 6.04364315 15.38350702 24.11847769 H 6.76086011 16.08248232 27.18163692 H 8.38112483 16.45319417 26.81551140 H 9.23760597 14.33864443 23.69241374 H 8.81695812 16.74312830 19.84207396 NAME = C9H7N3O2(2):GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14) # SMILES : OC(=O)c1ccc(cc1)n1ncnc1 # Smarts: Unknown # Reference code: HEBMUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.70445950 39.31446443 32.87863912 C 27.54540019 41.21211057 31.94366215 H 27.13726990 42.21464533 32.05150305 C 27.41065460 40.53268027 30.72482496 C 27.92480239 39.23416731 30.60242422 H 27.81153335 38.71539346 29.65171619 C 28.57091700 38.62357211 31.66791785 C 26.73388247 41.13351242 29.54792126 O 26.27391810 42.39716288 29.79027521 H 25.85431253 42.68283576 28.95655678 O 26.58927178 40.58630866 28.47115337 C 28.18266109 40.60660026 33.01996110 H 28.25225379 41.13335347 33.96984895 C 30.23741298 37.17449836 35.11929305 H 30.55110163 36.18871851 35.44708742 N 29.57783115 37.34513439 33.98150093 C 29.92928277 39.24787608 35.07780330 H 29.92670742 40.31248210 35.28217743 N 29.37331180 38.69348180 33.95994300 N 30.48249379 38.31471317 35.83148445 NAME = C6H12I2PSe:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C6H12I2PSe/c7-9(8,10)6-4-2-1-3-5-6/h6,9H,1-5H2 # SMILES : [Se]P(C1CCCCC1)(I)I # Smarts: Unknown # Reference code: HECMIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 139, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) I 44.49132696 48.42471340 42.31026293 Se 47.23017876 51.12654687 42.08846967 P 45.66385627 50.24366688 41.04326660 C 44.27363375 51.39452060 40.54238658 C 43.11438414 50.73122353 39.79375053 H 43.48624857 50.31666682 38.84347515 H 42.71165673 49.89039465 40.37418411 H 41.20181753 51.26595124 38.93809914 H 43.93040752 51.72433235 41.54056449 C 42.00570511 51.75639871 39.50565841 H 41.55762867 52.08607279 40.45808465 C 42.54049443 52.97195973 38.74310207 H 42.86781826 52.65692230 37.73797857 H 41.73835592 53.70905918 38.59203778 C 43.71752828 53.61451848 39.48165865 H 43.36372292 54.04821199 40.43206998 H 44.13430284 54.44735660 38.89688242 C 44.83581959 52.60189732 39.77516699 H 45.64280919 53.07322198 40.35057613 H 45.27721901 52.25401544 38.82710230 NAME = C12H8Cl2O4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H8Cl2O4/c1-2-17-11(15)5-10-6-3-8(13)9(14)4-7(6)12(16)18-10/h3-5H,2H2,1H3/b10-5+ # SMILES : CCOC(=O)/C=C\1/OC(=O)c2c1cc(Cl)c(c2)Cl # Smarts: Unknown # Reference code: HEGGIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.25186930 42.24005370 47.06404905 O 15.10157237 41.07841628 46.02329708 O 17.12197599 40.26131418 46.70171138 C 16.95601261 42.55416115 46.63072709 C 17.41772902 44.88785087 46.76899237 C 18.72836248 44.58179684 47.20689646 C 16.22174400 41.30387030 46.39477998 C 18.34225575 40.77895763 47.10451520 C 16.51906407 43.86176033 46.47667319 H 15.50877697 44.08527777 46.13902985 C 23.19537627 37.65849162 48.75602707 H 23.17084024 37.09190982 47.81652805 H 24.23613257 37.69945129 49.10354131 H 22.60626433 37.11394503 49.50482452 Cl 19.84059801 45.84980768 47.56901600 O 21.19819229 41.22971272 48.05180055 O 21.29640772 38.95995582 48.10462193 C 19.15597692 43.26077826 47.35785807 C 19.29564733 39.87300645 47.42907053 C 20.66119957 40.14445874 47.88220948 C 22.66935985 39.06379919 48.56200285 H 20.16423729 43.03358193 47.69478360 H 19.01746411 38.82376684 47.34438390 H 23.24660066 39.62482271 47.81311707 H 22.68507738 39.64673153 49.49401704 NAME = C8H10F6N2O2S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C8H10F6N2O2S/c9-7(10,11)5(17)15-1-3-19-4-2-16-6(18)8(12,13)14/h1-4H2,(H,15,17)(H,16,18) # SMILES : O=C(C(F)(F)F)NCCSCCNC(=O)C(F)(F)F # Smarts: Unknown # Reference code: HEPVUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 140, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 13.51065534 26.40385072 19.11843070 C 17.29449140 25.86176893 21.78106145 H 17.76148354 25.55692338 20.83733383 H 17.35676923 25.01301464 22.47117557 H 15.17254437 25.88377880 22.17584749 F 17.60728587 28.17363426 15.98231042 N 18.75619219 28.57249771 18.33730018 C 19.23318441 28.66392220 19.70813714 H 17.81616395 28.21346031 18.18709956 S 19.80384622 27.13042532 22.01875790 F 13.73010221 28.32465007 20.13817982 O 16.26596615 27.14224642 19.47781972 N 15.88594240 26.12107603 21.49556457 C 19.79690092 27.32188228 20.20767765 C 18.01626670 27.09617471 22.35519692 C 15.51278745 26.75949701 20.36558769 C 13.98157872 27.00377041 20.22623909 H 19.24002560 26.49365943 19.74978272 H 18.38516804 28.98405704 20.32382462 H 20.00465418 29.44113412 19.75522228 H 17.92988854 27.13398862 23.44879980 H 17.54868318 28.01071444 21.96706662 F 19.57948875 27.69245746 15.16599989 F 18.89420681 29.76779338 15.21091553 O 20.74793285 29.13452582 17.33974126 C 19.57503002 28.79483859 17.28447698 C 18.89975957 28.60344280 15.89315677 H 20.84598145 27.20713908 19.90641580 NAME = C19H20N2O4S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C19H20N2O4S/c1-13-9-11-16(12-10-13)26(23,24)21-14(2)19(3)18(22)25-17(20-19)15-7-5-4-6-8-15/h4-12,14,21H,1-3H3/t14-,19-/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N[C@@H]([C@@]1(C)N=C(OC1=O)c1ccccc1)C # Smarts: Unknown # Reference code: ATUHAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.67182817 67.00297256 68.64356905 H 34.75101831 66.95012402 68.06346355 C 36.65404375 66.02369477 68.48864506 H 38.60475556 65.33172877 69.11036278 C 38.06921353 70.59371889 72.76732964 C 36.69396708 71.08112552 72.30380271 C 37.27713794 69.21041703 71.24076242 C 39.13144009 71.65090484 72.43687095 H 40.11525513 71.28026533 72.74170885 H 39.14401652 71.85776990 71.35994872 C 37.04846936 68.12445678 70.28876955 C 35.86415964 68.05301386 69.53989359 H 35.10171118 68.81962532 69.66410592 C 37.83623219 66.09443391 69.23313892 C 38.03601128 67.13826504 70.12924570 H 38.95154143 67.21230294 70.71421093 N 38.29324879 69.36590350 72.00603299 O 36.02957939 72.02353969 72.63347544 O 36.27062828 70.17477013 71.32252266 H 38.91796324 72.58066149 72.97811709 C 38.03444940 70.28580418 74.30176888 H 37.85106814 71.25152098 74.79431075 C 36.93956283 69.28857291 74.68612821 H 37.10214829 68.31937198 74.19510467 H 35.94659094 69.65717979 74.39636696 H 36.93435975 69.13108030 75.77100300 C 39.11958418 69.97770872 77.45729804 C 39.24628363 68.68953684 77.98654618 H 40.00599222 68.01481482 77.59374583 C 38.40714975 68.29184902 79.02174139 H 38.51004217 67.28817525 79.43735282 C 37.43420739 69.15953672 79.54543450 C 37.33430940 70.44710355 79.00368393 H 36.59198828 71.14059273 79.40114184 C 38.16936782 70.86320029 77.96677973 H 38.09637296 71.86931951 77.55727892 C 36.54340819 68.71886029 80.67492389 H 36.10558605 67.73093384 80.47747756 H 35.72434092 69.42814201 80.84259011 H 37.11150265 68.63724306 81.61345522 N 39.36089455 69.84189834 74.72120526 H 39.59526199 68.86773452 74.54173330 O 41.37915675 69.74830014 76.13218921 O 40.04378875 71.90038929 75.95417073 S 40.11954255 70.45815102 76.05814046 NAME = C10H10F2N2O4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H10F2N2O4/c11-10(12)5-3-7(18-9(5,10)4-15)14-2-1-6(16)13-8(14)17/h1-2,5,7,15H,3-4H2,(H,13,16,17)/t5-,7+,9+/m0/s1 # SMILES : OC[C@@]12O[C@H](C[C@@H]1C2(F)F)n1ccc(=O)[nH]c1=O # Smarts: Unknown # Reference code: HEXWAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 22.40644666 28.26456808 28.53838802 O 30.12424683 27.27538765 23.03474140 C 29.09519618 27.22101812 23.69589020 C 27.34549261 28.08273853 25.15135282 C 27.19296441 25.75297450 24.46406414 C 25.46436777 26.69281709 25.93609663 H 25.03784332 25.74683309 25.58634750 C 25.67689298 26.69125652 27.47583459 H 25.48264967 25.69096189 27.88040676 H 26.71203030 26.95712820 27.72179649 C 24.73731882 27.74782925 28.01090649 H 25.02727391 28.35004063 28.87021552 C 23.28036008 27.62908623 27.71065642 N 28.35699939 26.01652862 23.76581307 N 26.69867006 26.86674061 25.16651158 O 26.65124169 24.65694079 24.47784459 O 24.57169185 27.76778357 25.61508983 H 28.73762693 25.22717286 23.24877593 C 28.49306874 28.29441194 24.46503272 H 28.97772461 29.26548615 24.46378813 H 26.84793431 28.87634091 25.70968282 C 24.12785105 28.44020062 26.76991391 C 24.01757359 29.92338981 26.60733664 H 23.51070160 30.13219218 25.65085259 H 23.40605231 30.33966148 27.42370262 O 25.34570350 30.46931667 26.62091503 H 25.29849827 31.39008127 26.32302191 NAME = C10H11NO3S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11NO3S/c12-15(13)11-9(6-7-14-15)10(11)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-,11-/m1/s1 # SMILES : [O]S1([O])OCC[C@H]2N1[C@@H]2c1ccccc1 # Smarts: Unknown # Reference code: HEZVEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 23.95587687 21.80114014 28.70323599 O 24.86329795 20.62177207 29.36778639 O 23.93635938 22.85365990 29.67687824 O 22.74986361 21.21916809 28.17422206 N 24.85610758 22.29458007 27.37764960 C 25.17175566 19.55765427 28.42032395 H 24.24312803 19.24856009 27.92089466 H 25.53726434 18.72732286 29.03413091 C 26.22612632 20.03962695 27.42713175 H 26.30468908 19.30072110 26.61830508 H 27.20638878 20.07668767 27.92232505 C 25.91066948 21.40551934 26.82242363 H 25.92924850 21.46094349 25.73205092 C 26.26981705 22.66735987 27.56032584 H 26.68408938 22.49821603 28.55876452 C 26.75238543 23.89892462 26.88003888 H 28.56251217 23.97219584 28.05566403 C 27.75969523 26.17138048 25.58268804 H 28.14870481 27.05650793 25.07984771 C 26.51904575 25.64469627 25.21669235 H 25.93489835 26.12169328 24.42971868 C 27.99087094 24.43756560 27.25086137 C 28.49379308 25.56602211 26.60385366 H 29.45758164 25.97748349 26.90336509 C 26.01592525 24.51527204 25.86051545 NAME = C14H17NO2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H17NO2/c1-9-8-14(3,4)15-13-6-5-11(7-12(9)13)17-10(2)16/h5-8,15H,1-4H3 # SMILES : CC(=O)Oc1ccc2c(c1)C(=CC(N2)(C)C)C # Smarts: Unknown # Reference code: AXMQOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.46195697 69.14664543 52.75491662 C 49.12462961 68.39338856 51.85385439 C 51.37111679 67.72262251 50.92322665 C 52.72930942 67.96828112 50.77608066 C 53.32629671 69.06638894 51.38784694 C 52.54850702 69.92132665 52.16249875 C 51.17451787 69.69000373 52.33183295 C 50.57041185 68.57118723 51.69933328 C 48.40474994 67.38418432 51.00350457 O 53.51240329 67.04666807 50.05524253 C 53.83302439 67.37060739 48.75437805 C 54.70417080 66.29370902 48.16175619 O 53.46819836 68.37864025 48.19799458 H 47.38431985 69.02334317 52.88188684 H 50.93801286 66.85841981 50.42234890 H 54.39218061 69.24830594 51.25896499 H 47.32766735 67.40228817 51.20664824 H 48.76564447 66.36277904 51.19859805 H 48.55646638 67.57934181 49.93169991 H 55.70288623 66.34127755 48.61714352 H 54.79271767 66.44847939 47.08347612 H 54.29571333 65.29901225 48.37556467 C 49.42239041 69.43759315 55.04449023 H 49.88202502 70.14356075 55.75303312 H 50.10362422 68.58883070 54.90282523 H 48.49368161 69.05941849 55.49426399 N 50.38110549 70.57032420 53.04121987 H 50.88901652 71.28333342 53.55656724 H 53.01014534 70.78518211 52.64362111 H 48.02304437 71.84258664 52.94165813 C 48.25147000 71.36349176 53.90131024 H 47.30867259 71.08560977 54.39100235 H 48.75569910 72.09839755 54.54651133 NAME = C7H13N3O3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C7H13N3O3/c1-4(7(8)13)10-6(12)3-9-5(2)11/h4H,3H2,1-2H3,(H2,8,13)(H,9,11)(H,10,12)/t4-/m0/s1 # SMILES : O=C(N[C@H](C(=O)N)C)CNC(=O)C # Smarts: Unknown # Reference code: HICGEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.41781156 22.85486330 26.11403238 H 13.11110193 23.13355089 27.73132891 H 13.09997441 21.49974229 27.07081469 H 15.67237662 20.60939299 22.86183867 O 15.98933101 20.55332996 20.14128292 N 16.36432854 22.19190387 21.66538023 C 16.58147363 21.58241791 20.46390740 C 17.59706567 22.25860664 19.56236098 H 16.85191010 23.03741295 21.95154174 H 14.40546091 21.66188044 22.23116036 H 18.40299281 21.54688243 19.34455804 H 18.03012986 23.17046701 19.99128292 H 17.11264232 22.50540277 18.60963497 O 16.22822542 23.50851463 23.97224899 O 15.55523322 21.68572814 28.11671799 N 14.70274397 22.09909803 24.90913445 N 16.93839238 22.93571988 26.79364179 C 15.43545146 21.66087810 22.62745955 C 15.50011145 22.50952390 23.89438909 C 14.57979955 22.81641760 26.18222022 C 15.73419182 22.40778114 27.14369278 H 14.18835826 21.22949298 24.80969955 H 17.04375618 23.40908973 25.89683671 H 17.75978348 22.63316913 27.30417340 H 14.69999491 23.88352218 25.94342752 NAME = C8H15N3O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C8H15N3O3/c1-4(7(9)13)11-8(14)5(2)10-6(3)12/h4-5H,1-3H3,(H2,9,13)(H,10,12)(H,11,14)/t4-,5-/m0/s1 # SMILES : CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)C # Smarts: Unknown # Reference code: HICGIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.59980722 37.15164236 40.27792574 H 43.35376652 37.63346954 35.27719393 H 43.65553731 37.33625535 37.74662756 O 44.43644756 40.27099729 36.71502589 N 43.86662255 38.99608851 38.97156058 N 43.84317577 38.52169959 35.38563340 N 43.34864210 39.13003329 31.84506007 C 43.33030244 38.38851024 37.77141491 C 43.93170975 39.15165531 36.58130288 C 43.38720973 38.47686040 33.03645832 C 41.79109477 38.42926269 37.73540545 H 42.84279492 38.70799841 31.07595585 H 43.78178994 40.03318242 31.70797817 H 43.95287596 40.22424561 34.20509132 H 41.39724929 37.93150313 36.83922911 H 41.39794230 37.91101560 38.61762309 H 41.43575484 39.46800379 37.74376214 C 44.21829246 39.15683198 34.13866207 C 43.99705642 38.30950595 40.14284848 C 44.65700748 39.07566274 41.27512092 C 45.72711594 39.03573740 33.85682917 H 44.28566948 39.91358224 38.83381546 H 45.52968162 38.50834154 41.62152628 H 44.97288476 40.08850836 40.99668376 H 46.00519694 39.54961363 32.92716559 H 46.28541041 39.49211085 34.68219715 H 46.01658900 37.98060236 33.77107230 H 43.95370724 39.13885123 42.11489424 NAME = C10H14O4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H14O4/c1-7-2-3-8(11)6-9(12)4-5-10(13)14-7/h4-5,7-8,11H,2-3,6H2,1H3/b5-4-/t7-,8+/m0/s1 # SMILES : O[C@@H]1CC[C@H](C)OC(=O)/C=C\C(=O)C1 # Smarts: Unknown # Reference code: HIDNAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 57.59089239 47.34679588 48.37044287 O 54.79513256 47.48928753 51.23146682 C 54.84589028 48.21320965 48.89476365 C 55.59149894 47.51035295 50.04818264 C 56.99920608 48.06310861 50.34683276 C 57.98656821 48.00460554 49.16021141 H 55.70216966 46.45305455 49.75450468 H 53.86931598 47.71079307 48.77466987 H 57.38003691 47.47120125 51.18900369 H 58.93499036 47.54562231 49.47421837 O 57.38724232 50.30235909 46.08063476 O 57.06491355 50.07317811 48.33464621 C 56.69340625 50.40852203 47.07415268 C 55.30173628 50.92466443 47.06416269 C 54.35722985 50.58670257 47.95608782 C 58.32915044 49.36307021 48.53712478 H 55.07204979 51.59845775 46.23890641 H 53.36600208 51.04153524 47.88153727 H 58.78382357 49.22356970 47.54735138 O 54.27437642 50.11431215 50.25603154 C 54.52081130 49.67432136 49.13769512 C 59.21645589 50.24902715 49.39789609 H 54.52054107 48.41538707 51.38043510 H 56.90241369 49.09295825 50.72012493 H 60.18987347 49.76484109 49.55195998 H 59.38893743 51.21364013 48.90491999 H 58.76612182 50.43943986 50.38082238 NAME = C10H12BrNO2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12BrNO2/c1-8(13)12-6-7-14-10-4-2-9(11)3-5-10/h2-5H,6-7H2,1H3,(H,12,13) # SMILES : CC(=O)NCCOc1ccc(cc1)Br # Smarts: Unknown # Reference code: HIDWIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 17.25179332 18.70880342 20.39001443 C 17.89729211 17.90459294 23.06489960 C 18.52615941 18.02737382 24.29800749 H 18.37218286 17.28101806 25.07641557 C 18.95103808 19.95708237 22.32880549 H 19.11641167 20.70925099 21.55970229 C 18.11386506 18.87452534 22.08359702 O 19.94120890 19.13801775 25.80248519 O 20.57073038 22.29164883 29.14626809 N 20.11533811 20.14804883 28.51677790 H 19.43995373 19.39411631 28.53705367 C 19.37248311 19.11469514 24.55988694 C 19.58472167 20.08107829 23.56882440 H 20.23703731 20.93390581 23.74193227 C 20.79944673 20.23559178 26.13669456 H 20.26285116 21.19090650 26.01601268 H 21.68686904 20.23860402 25.48037040 C 21.22250572 20.05506830 27.58546026 H 21.72593628 19.08519448 27.70685226 H 21.92846197 20.85297018 27.85041883 C 19.85010050 21.29901695 29.21504903 C 18.61302301 21.25617226 30.09195245 H 18.90869559 21.46822664 31.12672664 H 18.07990069 20.29777909 30.06200184 H 17.93052144 22.05511230 29.77675687 NAME = C11H13NO3(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H13NO3/c13-9-3-2-8-11(5-1-7-12(8)9)6-4-10(14)15-11/h4,6,8H,1-3,5,7H2/t8-,11+/m1/s1 # SMILES : O=C1C=C[C@@]2(O1)CCCN1[C@@H]2CCC1=O # Smarts: Unknown # Reference code: HIKFOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.11828654 22.81333462 18.49724612 C 10.41148297 22.58746387 17.38429117 C 11.29639569 22.77442335 16.21292538 H 9.36765804 22.30691735 17.28553529 C 13.52838431 20.74911824 18.08719253 C 14.67718639 20.71329691 17.07110206 H 12.55294754 20.52883167 17.63991837 H 13.69165907 20.01428317 18.88532330 H 14.33018524 20.87783106 16.04155453 H 15.25077811 19.77961621 17.08079290 O 16.66852930 22.16672597 16.97022116 O 12.54754054 23.13398694 16.69581539 C 15.57543634 21.88774262 17.43972391 N 14.92072685 22.61999129 18.41120291 C 15.32980862 23.95615058 18.79597708 C 14.33734325 24.98340981 18.24217910 C 12.89481416 24.61127465 18.60098680 C 12.52538803 23.18315302 18.14315381 C 13.57424684 22.16871911 18.69940134 H 16.33995518 24.10746837 18.39572544 H 14.44368842 25.03261301 17.14946587 H 14.57190130 25.98116265 18.63909723 H 12.18117373 25.31329249 18.14824323 H 15.38085209 24.01927280 19.89686111 H 12.74897864 24.66404476 19.69286664 H 13.41624085 22.13838318 19.79218699 H 10.76938367 22.75600793 19.52683877 NAME = C9H7ClO6:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H7ClO6/c1-14-5(11)3-4-6(8(12)15-2)7(10)9(13)16-4/h3H,1-2H3/b4-3- # SMILES : COC(=O)/C=C/1\OC(=O)C(=C1C(=O)OC)Cl # Smarts: Unknown # Reference code: HIPNOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 13.12435486 21.41326156 23.29567902 O 15.57635878 22.46110318 20.44720073 C 17.71804231 24.40510762 19.92777637 O 17.59883877 23.75339412 18.90934579 O 18.62661645 25.41727480 20.08009070 C 19.44894202 25.66219510 18.92425905 H 20.11091450 26.48525403 19.20647869 H 18.83018574 25.94103492 18.06185149 H 20.03056467 24.76786078 18.66687035 C 14.54978204 21.67101698 20.96329866 C 14.32176508 22.14498382 22.35589040 C 15.18318940 23.16926333 22.61887989 C 15.97101911 23.36861066 21.40143188 C 15.34241095 23.99052682 23.84768957 O 15.93737652 25.05032677 23.89632871 O 14.74153536 23.40754843 24.90558353 C 14.83294826 24.14515039 26.14450646 H 14.29192685 23.54113977 26.87690679 H 14.37085514 25.13357432 26.03598038 H 15.88193260 24.26816884 26.43957292 C 16.95435583 24.27081993 21.18024690 H 17.18501420 24.95507219 21.99204433 NAME = C17H20O6:GW5000.v0 # Number of atoms: 43 # Common name: Unknown # InChI=1S/C17H20O6/c1-19-11-6-7-15(20-2)12(8-11)13-10-17(22-4,23-5)16(21-3)9-14(13)18/h6-10H,1-5H3 # SMILES : COc1ccc(c(c1)C1=CC(OC)(OC)C(=CC1=O)OC)OC # Smarts: Unknown # Reference code: AVEGOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.58727837 25.09941370 25.54388337 C 17.89877266 25.36803988 25.67463284 C 18.78587766 25.55995809 24.67101977 H 18.50040985 25.52165750 23.62133081 C 16.06067345 24.99313834 24.21839914 H 16.18279628 25.93868160 23.66927641 H 14.99742776 24.76888292 24.34036567 H 16.55332630 24.18094100 23.66327710 O 17.50143240 26.37893289 27.85237722 O 17.98055834 24.23061772 27.82342050 C 18.30023922 25.43980863 27.14683433 C 18.55050281 23.05124593 27.25532421 H 18.09747341 22.80825913 26.28004565 C 17.55364044 27.71140419 27.34703767 H 18.58450507 28.09753173 27.29887117 H 16.97503327 28.31752194 28.05135439 H 17.09758607 27.78955123 26.34631686 O 20.96754093 26.10542492 23.98928047 C 20.19621941 25.86625267 24.91843480 C 23.54617711 23.19728894 25.12200734 H 24.13687404 23.69547478 24.33683508 H 22.96292711 22.38538962 24.67577252 H 24.22663043 22.77691187 25.88113556 O 22.59850363 24.08544897 25.69733574 O 24.07705185 28.84935229 28.10780048 C 20.65395690 25.91430987 26.34845814 C 22.08367571 26.18918185 26.61994226 C 23.06943495 25.25120294 26.23961675 C 19.76096715 25.74500450 27.33780293 H 20.06144349 25.78248306 28.38684374 C 22.47291259 27.36752081 27.24730522 H 21.72323522 28.10356720 27.53599056 C 23.82461417 27.65060540 27.48947399 C 24.79607587 26.73292515 27.08948891 H 25.85464619 26.92473761 27.25022060 C 25.43568129 29.18042085 28.36025770 H 25.91549538 28.44778834 29.03016479 H 25.41974192 30.15934175 28.84995193 H 26.01715386 29.25171390 27.42623590 C 24.41401181 25.53540678 26.46979429 H 25.18832743 24.82859993 26.17941040 H 19.64193456 23.13381349 27.13126701 NAME = C6H10N8:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C6H10N8/c1-6(2,14-5-8-10-12-14)3-13-4-7-9-11-13/h4-5H,3H2,1-2H3 # SMILES : CC(n1cnnn1)(Cn1cnnn1)C # Smarts: Unknown # Reference code: HISYEO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.22824077 14.96703029 20.85550666 C 20.35361171 16.96390046 20.22756872 C 20.70663812 15.54412599 19.78113716 H 20.06833942 15.23071333 18.94586215 H 21.74659172 15.52225372 19.43136334 H 20.61118874 14.81051070 20.59077976 C 20.48323371 17.95198567 19.05821800 H 21.50127221 17.91934815 18.64955864 H 19.78107099 17.68335585 18.25984594 N 18.95654825 16.99928457 20.71309560 N 18.37707137 18.18839150 21.01853930 N 17.17889020 17.92144621 21.43872257 N 16.94268595 16.58059905 21.42669334 H 20.25739258 18.97516299 19.37840206 C 21.27731760 17.45419676 21.37841240 H 20.86636085 18.38102405 21.79579084 H 22.27325374 17.66448312 20.97017562 H 23.38918104 15.61173703 22.16826352 N 21.44409195 16.49882638 22.45867627 C 22.46356774 15.65394423 22.73046928 N 20.46402893 16.27037557 23.37198554 N 20.90002927 15.32652016 24.14957165 N 22.14870537 14.91733263 23.77913749 NAME = C9H8ClNO4:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3 # SMILES : CCOC(=O)c1ccc(c(c1)N(=O)=O)Cl # Smarts: Unknown # Reference code: HITYIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.65544557 47.31387270 41.50628239 C 49.53061736 46.66187409 40.65717806 H 49.13896891 46.59070483 39.64494895 Cl 48.11031574 47.66623971 44.25001520 C 49.19242204 47.18726963 42.99713296 H 51.33106856 44.91699179 36.82424644 O 51.20056337 45.81059122 38.63420527 O 52.97724324 45.59466402 40.04295793 C 52.73488975 46.57917761 36.87750332 H 53.29142418 46.24260894 35.99210989 H 53.44865185 47.03799216 37.57223357 H 52.01099988 47.33917367 36.55678187 C 52.03516064 45.39368284 37.51646287 H 52.75475929 44.64879385 37.87815345 C 51.81044407 45.87419693 39.84310239 C 50.86834568 46.32720215 40.90958370 O 50.93179066 47.99138114 45.22015966 O 51.82889788 46.00909916 44.95695303 N 51.13896602 46.95866678 44.58741528 C 51.35779992 46.41008223 42.21382712 H 52.38939763 46.13350904 42.42460560 C 50.53360925 46.85311221 43.24067219 NAME = C11H9Br2NO2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H9Br2NO2/c1-16-10(15)5-8-7-3-2-6(12)4-9(7)14-11(8)13/h2-4,14H,5H2,1H3 # SMILES : COC(=O)Cc1c(Br)[nH]c2c1ccc(c2)Br # Smarts: Unknown # Reference code: HIVKAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.33315686 29.54740478 30.68134948 Br 29.06443850 34.68866591 33.26119926 O 30.68920896 31.14504215 31.87820857 N 30.72677081 34.23459187 35.49698559 C 31.27740105 33.25285349 36.29463927 C 30.29675776 30.44405343 32.97038256 C 30.83603542 31.99892980 35.78636792 C 32.51073789 32.17373746 38.00096953 C 29.29720703 31.24510775 33.79394580 H 28.59201336 31.74800257 33.11991164 H 28.74261235 30.52797499 34.41302179 C 32.11639341 33.36542979 37.40529051 H 32.44761562 34.32870278 37.78819563 C 29.98760408 32.25919704 34.65210214 C 32.10222752 30.91460354 37.52663460 H 32.44879594 30.01480276 38.03032558 C 31.26714641 30.82153676 36.41948829 H 30.96607418 29.84520321 36.04152630 C 31.69914696 30.50544367 31.07051526 H 31.90096078 31.20196518 30.25240724 H 32.60671791 30.32822966 31.66065400 C 29.96108720 33.62941962 34.52029840 H 30.83835649 35.23373201 35.60387366 Br 33.65898036 32.24875616 39.52430642 NAME = C10H11N3OS(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11N3OS/c1-2-7-13-9(12-14-10(13)15)8-5-3-4-6-11-8/h3-6H,2,7H2,1H3 # SMILES : CCCn1c(=S)onc1c1ccccn1 # Smarts: Unknown # Reference code: HIYDEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 3.30609262 9.93544431 13.27042305 N 2.99586181 8.80824103 12.48671660 N 4.55877005 8.28531329 13.98041373 N 4.32700188 5.50210800 12.99679628 C 3.76203614 7.84978183 12.94281869 C 4.26727905 9.61852554 14.19521251 C 3.71095990 6.50213798 12.34606736 C 4.26351623 4.27843543 12.45811444 C 3.59302515 3.99291735 11.26959081 C 2.95753763 5.04027445 10.59994048 C 3.01653752 6.31912036 11.13926695 C 5.54856397 7.56447751 14.78445573 H 4.77559529 3.48829333 13.01186355 H 2.42541000 4.86248721 9.66584019 H 2.54241850 7.17020548 10.65445179 H 6.27621870 8.32805804 15.09447797 H 6.03650635 6.82792902 14.13848703 C 4.93023620 6.88929529 16.00837218 C 5.99205477 6.17913057 16.84645962 H 4.17205824 6.17016130 15.66709114 H 4.41729304 7.65297236 16.61113228 H 5.54245455 5.69768029 17.72413308 H 6.50512723 5.39889856 16.26582138 S 4.88890269 10.67479200 15.28405569 H 6.75471636 6.88286310 17.20879484 NAME = C16H11NO(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C16H11NO/c1-4-5-9-15-11-10-14(13-17-15)8-6-7-12-16(2,3)18/h1,10-11,13,18H,2-3H3 # SMILES : C#CC#Cc1ccc(cn1)C#CC#CC(O)(C)C # Smarts: Unknown # Reference code: HIZFIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.93121219 15.29652047 23.75850866 C 31.89001146 17.35666747 27.02688346 C 31.15135687 16.83488039 26.20175460 C 30.32650764 16.26254586 25.29319994 N 32.23008710 18.71715833 28.93885774 C 32.77449306 17.94478574 27.96494241 C 33.05170094 19.27159544 29.81992664 H 32.59093374 19.88900897 30.59422057 C 34.16377209 17.72004863 27.86751606 H 34.55359851 17.09207693 27.06824568 H 36.08571160 18.15058438 28.74683073 O 39.06145163 23.08281446 33.81003175 H 38.52266846 23.65133771 33.23562945 C 35.00878747 18.30483345 28.79464458 C 34.46096602 19.11137980 29.81361282 C 35.26048900 19.73703174 30.78874422 C 35.93782039 20.29167245 31.64777752 C 36.68625868 20.90223092 32.59386694 C 37.36564323 21.45103458 33.45093398 C 38.16946164 22.14674495 34.46069910 C 37.24448537 22.88633901 35.44550160 H 36.58892086 22.18222760 35.97386931 H 37.85793031 23.42605955 36.17807835 H 36.60980075 23.60740902 34.91386503 C 39.08725491 21.15779537 35.19113538 H 39.70683308 21.70882900 35.91027269 H 38.49732430 20.40555222 35.72739398 H 39.74252441 20.65202750 34.47335964 NAME = C7H13FO5:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C7H13FO5/c1-12-7-6(11)5(10)4(8)3(2-9)13-7/h3-7,9-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 # SMILES : CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)F # Smarts: Unknown # Reference code: MXFGPY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.47176647 26.20137400 30.41458540 H 32.55327273 26.18886390 33.43977738 O 32.30550256 26.77990346 31.17332977 O 33.29563917 26.70243424 33.80060702 H 32.83548369 30.21018826 28.69455731 C 33.40632754 27.85963174 32.98001704 C 32.73769704 30.60834519 29.71914272 H 32.52230585 28.51155964 33.10348427 H 31.79270240 31.15403890 29.80648545 H 33.57683077 31.29289678 29.91638702 O 32.68404834 29.54802089 30.67262785 H 34.38275490 26.79101988 31.39257642 C 33.79072549 28.69448055 30.62407227 C 34.64425109 28.63580097 33.39496839 C 34.96091158 29.78222326 32.42570369 C 36.32491271 30.41520262 32.67653495 F 34.43516982 29.20924130 34.66326478 H 34.00865311 28.39929434 29.57989036 H 37.28861786 29.16046670 31.56023471 H 35.50366703 27.95407537 33.48896031 H 34.17924666 30.55380564 32.53927575 H 36.38752655 30.74127034 33.72249707 H 36.42085246 31.30622895 32.03037715 O 35.00067094 29.31485938 31.06017813 O 37.39881014 29.50645293 32.46145431 NAME = C8H10N2O4S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H10N2O4S/c1-9(2)15(13,14)8-6-4-3-5-7(8)10(11)12/h3-6H,1-2H3 # SMILES : O=N(=O)c1ccccc1S(=O)(=O)N(C)C # Smarts: Unknown # Reference code: JAVGES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.91046870 50.27575097 44.61379777 N 47.88078659 50.69866039 43.99444600 C 45.92798848 53.23061748 39.99310736 H 46.57366263 52.34927314 39.94254148 H 45.29197542 53.24378154 39.09676256 H 46.55239859 54.14056098 39.99660857 S 45.51214944 52.14646892 42.41497910 O 44.43172211 52.17448058 43.37403599 N 45.08460705 53.15257065 41.17949126 C 46.95663181 52.91250782 43.19462838 C 47.96936608 52.17032087 43.81344745 C 47.10377190 54.30035007 43.13245338 C 44.08402982 54.19691113 41.35607507 H 46.33715054 54.89712005 42.64258609 H 44.53592364 55.20375587 41.33121637 H 43.34392060 54.13297563 40.54498471 H 43.56882914 54.05109826 42.30905615 O 48.81892750 50.03402302 43.55997998 C 49.10448058 52.78333419 44.33701513 C 49.22471303 54.16966953 44.28124756 C 48.22037044 54.92911071 43.68174505 H 49.87807172 52.16471321 44.78874436 H 50.10525946 54.65231195 44.70283418 H 48.30838341 56.01346552 43.62847853 NAME = C10H8N2O3(2):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H8N2O3/c13-9-5-11-7-3-1-2-4-8(7)12(9)6-10(14)15/h1-5H,6H2,(H,14,15) # SMILES : OC(=O)Cn1c(=O)cnc2c1cccc2 # Smarts: Unknown # Reference code: HOBYON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.34991018 41.10211155 27.36017575 N 25.28509143 40.42411660 29.06593444 C 26.21373645 42.18701627 27.62339580 C 29.57481292 42.60121772 27.53657593 C 27.43381595 41.47100195 29.61610992 C 28.33393107 43.24459978 28.13991902 H 28.60694465 43.87153963 28.99793096 H 27.88853882 43.89142150 27.36836602 C 26.38934209 40.54587750 29.88766684 O 30.57781942 43.51784579 27.45939074 H 31.32667491 43.06673562 27.02311584 O 29.67106344 41.45876483 27.15770653 N 27.31458226 42.27868421 28.49255180 O 26.10856440 42.89934135 26.62590241 C 28.53529023 41.53829734 30.48585438 H 29.35637134 42.22541345 30.29266658 C 27.56065120 39.79973232 31.87779621 H 27.61976734 39.15716191 32.75480796 C 26.47307762 39.72173787 31.02322468 H 25.65238186 39.02640263 31.19462136 C 28.58962425 40.71111919 31.60094694 H 29.45213877 40.77450037 32.26380381 NAME = C10H8F4N4O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H8F4N4O2/c11-5-1-15-17-9(5,13)8(4-20-8)6(12)2-16-18-10(6,14)7(5)3-19-7/h1-4H2/t5-,6+,7-,8-,9+,10-/m0/s1 # SMILES : F[C@]12CN=N[C@]2(F)[C@@]2([C@@]3([C@@]([C@@]41CO4)(F)[N][N]C3)F)CO2 # Smarts: Unknown # Reference code: HOCRAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.94222411 30.43910152 26.66597573 C 24.49140367 30.55732824 24.34933874 C 24.79759185 29.49463307 23.38139154 F 25.63806454 29.80819963 26.28963846 F 22.24996682 30.64475909 23.58407320 H 27.63372879 30.50781623 25.00185859 H 23.97406507 28.92515758 22.94742073 H 25.76341372 28.98690998 23.44303321 C 21.96361029 31.91316729 26.57081619 C 22.76573349 32.26612069 25.30831894 C 24.07404734 33.01292673 25.57455353 C 25.13284030 32.16637107 26.27451229 N 26.41054941 32.92821019 26.44024725 N 27.32240424 32.46335493 25.74181928 C 26.89509937 31.31436886 24.91543334 C 25.51361178 30.90500920 25.43012009 C 23.03310306 30.84674413 24.69443176 C 24.11616076 34.47932985 25.64565539 O 24.59019610 33.77335279 24.47776626 O 24.84996458 30.88193060 22.99968470 F 24.70241802 31.82539586 27.54311133 F 21.98577064 33.02572025 24.44936885 H 22.38147469 32.30854622 27.50357227 H 20.92658676 32.26820986 26.48570581 H 26.86090906 31.65298610 23.86985345 H 24.89327566 34.95763699 26.24429627 H 23.18744722 35.03216024 25.49008634 NAME = C13H12N2O(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H12N2O/c1-3-5-11(9-14)13(16)15-12-7-4-6-10(2)8-12/h3-8H,1H2,2H3,(H,15,16)/b11-5+ # SMILES : C=C/C=C(/C(=O)Nc1cccc(c1)C)\C#N # Smarts: Unknown # Reference code: HOCROG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.54749938 19.96666847 17.81292641 H 21.83367237 19.27274925 18.26549110 C 22.10558007 20.82338195 16.74768616 C 20.84146128 20.80655142 16.28142478 H 20.09192960 20.13285126 16.69910137 C 24.84508524 20.76744960 17.85509615 N 25.38842529 19.00512835 19.90821682 H 25.99489996 19.67505586 19.43996325 O 23.21682568 18.21877727 19.89737054 C 24.09267970 18.95835119 19.45974534 C 26.00610481 18.25927328 20.92651618 C 26.05755908 16.60880489 22.67434399 H 25.54533349 15.85235988 23.26904403 C 25.34162696 17.28820480 21.68837715 H 24.29294322 17.07960698 21.50386631 N 25.74371137 21.42842948 17.50800170 H 22.83545619 21.50929122 16.30971027 H 20.52427256 21.46338799 15.47307721 C 27.36528723 18.52780357 21.16682363 H 27.87209331 19.28700183 20.56595708 C 28.07786032 17.84761730 22.15263423 C 27.40355565 16.87679824 22.91023299 H 27.94054542 16.33108029 23.68721916 C 29.53284806 18.14636552 22.40066393 H 29.91079676 18.91419015 21.71496034 H 29.69401716 18.50321039 23.42794223 H 30.14975187 17.24571712 22.27201363 NAME = C16H16S4(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H16S4/c1-2-10-18-12-5-6-14-20-16-8-7-15-19-13-4-3-11-17-9-1/h1-2,7-10,15-16H2 # SMILES : C1CCSC#CC#CSCCCCSC#CC#CSC1 # Smarts: Unknown # Reference code: AYAVEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.54224015 28.52569483 19.93284886 S 10.00543304 31.11995234 18.35777095 S 13.53551481 35.72366438 19.23222384 C 11.39135221 30.30929749 18.74363090 C 12.40534571 29.70817664 19.11879390 C 13.51332628 29.08610043 19.53674021 C 13.24653061 34.54958947 17.83715484 H 13.31463479 35.19055582 16.94531091 H 14.09547830 33.85323828 17.82157972 C 11.91395420 33.81533013 17.91840296 H 11.82684504 33.34160265 18.90686506 H 11.08723901 34.53862898 17.84070879 C 11.79260033 32.74479655 16.82934795 H 11.93721449 33.19736836 15.83354438 H 12.59921525 32.00491921 16.95060383 C 10.45594350 32.01232431 16.79775133 H 10.42878299 31.27825034 15.98264459 H 9.61067119 32.70397789 16.66538912 S 13.86388911 31.22393373 24.72752718 C 16.65481748 29.03176212 21.57484758 H 16.81777594 29.93671618 20.97456021 C 15.81838704 29.31899628 22.81559115 H 14.79237599 29.56457001 22.50566237 C 13.87414451 32.32028177 23.49273186 C 13.79731283 33.11360338 22.54665093 C 13.71638070 33.94660443 21.50318492 C 13.63792956 34.70290505 20.52772312 H 17.63848490 28.60692703 21.82545718 H 15.75246560 28.41161620 23.43604373 C 16.39602282 30.48216044 23.62810576 H 17.44547988 30.27362956 23.89738808 H 16.41315139 31.39108485 23.00655991 C 15.65409917 30.78842503 24.92422113 H 16.13292460 31.61381549 25.46594370 H 15.61567791 29.91542850 25.59264334 NAME = C5H13BO3S:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C5H13BO3S/c1-4-6(5-2)9-10(3,7)8/h4-5H2,1-3H3 # SMILES : CCB(OS([O])([O])C)CC # Smarts: Unknown # Reference code: HOTPAH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.06614879 29.55256168 16.13668687 H 20.49239228 31.02043579 17.00799914 S 22.79409126 31.10480299 16.62031021 O 22.73924479 31.68061514 15.29589926 O 23.75856121 29.78715100 16.59022105 B 25.14563678 29.75989735 16.35610183 C 25.96148612 31.07490967 16.07641541 C 27.47343927 30.92914424 15.86079812 C 25.76731158 28.31611226 16.40072759 C 24.83581979 27.13172962 16.67647006 H 25.50150581 31.57232127 15.20364960 H 25.76330067 31.78002230 16.90304648 H 27.70386672 30.28242446 15.00273621 H 27.94568392 31.90202039 15.67009615 H 27.97089689 30.49294583 16.73824623 H 26.58670452 28.34465592 17.14295966 H 26.30676133 28.17006440 15.44650168 H 25.38212643 26.17891013 16.68467886 H 24.04812502 27.05425910 15.91475819 O 23.14582287 31.92093859 17.75994784 H 21.35884029 29.72632909 17.91222511 H 24.33381252 27.23305051 17.64824999 NAME = C14H11ClN4O4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H11ClN4O4/c1-9(10-3-2-4-11(15)7-10)16-17-13-6-5-12(18(20)21)8-14(13)19(22)23/h2-8,17H,1H3/b16-9+ # SMILES : Clc1cccc(c1)/C(=N/Nc1ccc(cc1N(=O)=O)N(=O)=O)/C # Smarts: Unknown # Reference code: AYEDUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.64914079 29.59694743 27.40797031 O 14.81564364 32.24927385 29.12241203 O 15.54335519 34.30000432 29.37027268 N 15.69389482 33.11346386 29.06037702 C 18.49485741 30.99922988 27.76834292 C 17.23622386 31.39142062 28.22264573 H 16.43654757 30.65904197 28.28999311 C 17.02210663 32.70797561 28.58232940 C 18.05151989 33.66041242 28.49968165 H 17.84597341 34.68707658 28.79414603 O 19.77395593 29.20631569 27.00771239 H 22.41765605 30.26644817 25.60704540 H 23.15433628 29.94936949 27.18644971 Cl 24.27558376 37.06443504 26.42506723 N 20.79886895 31.58031545 27.22324522 H 20.89247937 30.58236098 26.98507354 N 21.79832431 32.48226588 27.12742188 C 19.56518817 31.94348211 27.66853398 C 19.29659935 33.28262050 28.05173654 H 20.11009774 33.99911905 27.98210988 C 22.94903321 32.04951300 26.69538949 C 23.19006684 30.61523185 26.30981753 H 24.15605296 30.47758844 25.81862525 C 24.02317339 33.05615519 26.60041000 C 23.69548039 34.42452946 26.55753436 H 22.65154377 34.72706552 26.56975888 C 24.70280374 35.37723753 26.48969301 C 26.05219670 35.01255347 26.46352867 H 26.82433481 35.77714475 26.40697063 C 26.37665741 33.65845264 26.50693467 H 27.42386833 33.35792820 26.49374759 C 25.37890052 32.68680263 26.56925863 H 25.66663878 31.63830975 26.61928284 NAME = C9H10N2O6:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H10N2O6/c1-16-5(12)3-4(8(14)17-2)6-7(13)11-9(15)10-6/h3H2,1-2H3,(H2,10,11,13,15)/b6-4+ # SMILES : COC(=O)/C(=C\1/NC(=O)NC1=O)/CC(=O)OC # Smarts: Unknown # Reference code: HOWLOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.61985541 25.60798369 15.93525428 O 13.69930258 24.14585860 15.08774539 O 15.61018540 20.93495592 16.06391512 O 16.11786900 23.13853715 16.31745381 N 12.35200523 23.56192238 18.26088709 C 13.14393182 24.13617800 16.16744626 C 13.37652170 23.25483160 17.37207236 C 14.29584501 22.27280283 17.53503892 C 15.38915622 22.02960187 16.54711127 C 17.11576280 23.01484499 15.28199960 H 12.37771912 23.30955900 19.24613139 H 17.68078589 23.94985331 15.31131615 H 17.76865441 22.15549379 15.47439586 H 16.62373865 22.89405473 14.30895995 O 15.95507913 21.73360620 20.33705626 O 13.87988387 22.61657286 20.62219836 C 14.21901486 21.29110355 18.68253699 C 14.81681953 21.87181610 19.95762219 C 14.35355489 23.27900964 21.81823254 H 13.17431541 21.00512546 18.87128014 H 14.78958939 20.39502235 18.41744203 H 13.49248036 23.82832130 22.20774569 H 14.70384290 22.54016442 22.54813881 H 15.17408283 23.96408071 21.57457626 N 12.06018433 24.92697930 16.54300995 C 11.56749892 24.62398521 17.81830710 NAME = C6H11Cl3O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C6H11Cl3O2/c1-3(7)5(8)6(9)4(11)2-10/h3-6,10-11H,2H2,1H3/t3-,4-,5-,6-/m1/s1 # SMILES : OC[C@H]([C@H]([C@@H]([C@H](Cl)C)Cl)Cl)O # Smarts: Unknown # Reference code: HOYCUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 62.28372647 56.22991212 61.34019657 Cl 60.14988039 54.29041630 65.41455363 Cl 62.03954650 56.42228462 68.01151642 C 61.05356028 56.10577008 62.82094614 C 61.98956754 55.19790543 63.61673102 C 61.66919445 55.22684558 65.12756508 C 62.51467299 54.72809107 67.52983225 H 61.15243766 57.13827481 63.20928891 H 60.01270134 55.78742573 62.95353884 H 61.89435099 54.16451444 63.24991162 H 61.43987381 56.25500995 65.43926832 H 61.62049288 54.12216399 67.71767238 Cl 63.37331636 53.09584101 65.50953317 O 63.31641449 55.69263504 63.36755092 C 62.81031256 54.75100684 66.02508149 C 63.67919979 54.28796172 68.39978060 H 63.92821673 54.94136070 63.42435010 H 63.66486761 55.41356256 65.83438093 H 63.93443610 53.24243180 68.18874097 H 63.40687099 54.37210063 69.45766439 H 64.56633345 54.90891038 68.21917572 NAME = C21H14N2O(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C21H14N2O/c22-14-18-11-12-20(13-19(18)15-23)24-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21H # SMILES : N#Cc1cc(ccc1C#N)OC(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: AYEFAL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.72484671 33.14529196 26.54934829 H 21.87854881 29.93555052 23.16699182 H 20.19746714 28.27299097 23.95104377 C 21.00659310 28.86086992 29.17715119 C 22.37374087 28.61670659 29.00794620 H 22.92385779 29.13652142 28.22406521 C 23.03096884 27.70190430 29.82991505 C 22.32693653 27.01605565 30.82162604 C 20.96120800 27.24932785 30.99083881 H 20.40461782 26.71341697 31.75937189 C 20.30660522 28.16882862 30.17198289 H 19.23952077 28.35452869 30.30611135 C 20.72268215 29.93095941 26.88473169 C 21.55798450 29.93115329 24.20834449 C 20.61554797 28.99895257 24.64793253 C 20.19973418 29.00117029 25.97812523 H 19.46194065 28.27202339 26.31795520 C 20.26835932 29.87829387 28.33029155 H 19.19553869 29.62399905 28.36015053 H 24.09624739 27.51854144 29.69086339 H 22.84114799 26.29621189 31.45819106 O 20.43620945 31.15757791 29.00755099 N 16.38046190 36.46838661 28.01532131 C 21.66484361 30.86373494 26.43913753 H 22.06800639 31.59765056 27.13616757 C 22.07943702 30.86268357 25.10633518 H 22.80992764 31.59749979 24.76839288 C 19.57673146 32.16607205 28.72513998 C 19.73974220 33.33114935 29.49624391 H 20.52491156 33.34948767 30.25027978 C 18.91362162 34.42356244 29.30092404 H 19.04173632 35.32176030 29.90214267 C 17.89568230 34.39387244 28.33039481 C 17.73690444 33.22341928 27.55292073 C 18.57566389 32.11726489 27.74689141 H 18.44237548 31.24901034 27.10843113 C 17.05431075 35.52658420 28.14489026 NAME = C8H10N2O2(2):GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H10N2O2/c9-10-8(11)6-12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11) # SMILES : NNC(=O)COc1ccccc1 # Smarts: Unknown # Reference code: HUFDOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 29.72495821 31.52527831 24.45408420 N 29.63933316 30.89118857 23.19706062 C 29.17291618 31.81784213 26.81530896 H 29.21301443 30.98299218 27.53421604 C 28.84473103 31.23421725 25.44755800 H 30.62570858 31.92551812 24.69498358 H 29.08260321 30.04245938 23.35126858 H 29.06454540 31.48096217 22.58736574 O 30.40798537 32.52745005 26.77747150 C 32.07046280 33.80658582 27.83215329 H 32.58507845 33.82606544 26.87207632 C 32.60092589 34.44338768 28.94859677 C 31.92690965 34.40908124 30.17389848 H 32.34503583 34.90875635 31.04652500 C 30.71511356 33.72872492 30.26530573 H 30.17854688 33.69295999 31.21343713 C 30.16695881 33.08263121 29.15264994 H 29.21915717 32.55776952 29.25031211 C 30.85073029 33.12420522 27.93258056 H 28.34007799 32.48048671 27.10370091 H 33.55009100 34.97202046 28.86113740 NAME = C13H7ClN2O2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H7ClN2O2/c14-8-5-6-11(15-7-8)16-12(17)9-3-1-2-4-10(9)13(16)18/h1-7H # SMILES : Clc1ccc(nc1)N1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: HUFWOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 9.18593106 9.87105096 19.05612179 N 9.63109638 5.92656587 18.62819875 N 10.11983506 8.07894083 17.86614868 C 9.59745254 9.38996777 18.01890085 C 9.66861278 10.00567429 16.66629535 C 10.02644881 10.65979698 14.00701250 H 10.15768339 10.93606437 12.96108177 C 10.41806436 9.38750403 14.44035833 H 10.85507705 8.65896135 13.75858442 C 10.22442809 9.08136430 15.78046429 C 10.54576315 7.83194031 16.52545241 C 10.16618892 7.11624041 18.90756954 C 9.66276760 4.98760633 19.57539560 H 9.23016896 4.01670844 19.32785581 Cl 10.19758275 3.95675710 22.03251302 C 10.73659899 7.44233703 20.14218746 H 11.15381869 8.43068977 20.32051793 C 10.74817822 6.46986125 21.13561084 H 11.17542490 6.67199629 22.11604773 C 10.20675243 5.21905614 20.84199521 C 9.28074785 11.27125126 16.24710302 H 8.84927450 11.98469403 16.94810454 C 9.46676834 11.58693775 14.89607942 H 9.17305405 12.56943957 14.52744937 NAME = C13H12N2O4S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H12N2O4S/c1-10-5-7-13(8-6-10)20(18,19)14-11-3-2-4-12(9-11)15(16)17/h2-9,14H,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: SAZMUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.18670114 29.83342343 27.20252353 S 18.81841399 34.26962261 29.23400352 N 17.60182112 33.90527008 30.36060934 H 16.74151823 33.67390808 29.86811795 O 18.06698714 34.66055527 28.06136764 C 16.80749879 32.33766050 32.02701840 H 15.90970754 32.18476399 31.42626265 C 16.95687800 31.65912899 33.23391434 H 16.17141039 30.98363467 33.57011672 C 18.10758984 31.82091242 34.00320811 H 18.26045066 31.29393985 34.94087138 C 17.80205091 33.22020582 31.57104898 C 19.03620595 31.78939556 28.07312341 H 18.11563255 32.04455584 27.54970887 C 20.84315512 30.22359554 28.53576548 C 21.50175666 28.89236892 28.29994427 H 20.76678960 28.07663412 28.29297845 H 22.01005836 28.87717627 27.32410504 H 22.25279951 28.67232297 29.06773941 N 20.32984539 32.86891269 34.31529550 O 21.22978870 33.54564652 33.81477941 O 20.38911343 32.31943515 35.41661619 O 19.76004860 35.15572354 29.87679908 C 19.08350657 32.69214862 33.52800903 C 18.95382346 33.40940015 32.34481684 H 19.73198049 34.10579242 32.04664821 C 19.63115902 32.71697994 28.93469570 C 20.82347491 32.41694496 29.59551742 H 21.28500751 33.15340634 30.25012075 C 21.41743190 31.17232539 29.39091053 H 22.34840078 30.93739569 29.90799337 NAME = C14H8N2O4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H8N2O4/c17-14-9-5-1-3-7-11(9)15-13(20-14)10-6-2-4-8-12(10)16(18)19/h1-8H # SMILES : O=c1oc(nc2c1cccc2)c1ccccc1N(=O)=O # Smarts: Unknown # Reference code: HUHTAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.01658109 46.58188976 57.77717991 C 37.64004248 48.59930479 58.46419904 H 37.15050246 48.27781210 59.38269021 C 37.76553335 49.95909382 58.17550302 H 37.38109291 50.70790875 58.86661594 C 38.39788409 50.36289397 57.00189873 O 38.74449232 46.59511689 52.00776976 O 38.78106289 47.20357146 54.16718885 C 40.22496889 44.14518711 52.62252215 H 39.97166942 44.29591515 51.57399013 C 40.90772480 43.01464412 53.04954444 H 41.20489837 42.25302659 52.32976842 C 41.21581552 42.85234487 54.41018187 H 41.75305627 41.96276879 54.73894277 C 40.84722416 43.81391155 55.34094315 H 41.08466555 43.70808270 56.39842401 C 40.15659141 44.96474227 54.92482871 C 39.84517509 45.12253583 53.55373005 C 39.11054929 46.30675654 53.11776714 C 39.19071402 46.96592436 55.44647818 C 38.76415996 48.02694703 56.38569717 H 38.52982020 51.41399307 56.75428578 C 38.90190201 49.40045699 56.13283124 N 39.81164431 45.92181845 55.86777618 N 39.68989119 49.88754019 54.97630595 O 40.66586771 49.21524630 54.64095352 O 39.34042847 50.94906692 54.46277892 NAME = C12H16O3(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H16O3/c1-12-5-4-7(13)6-8(12)9-2-3-10(15-9)11(12)14/h8-10H,2-6H2,1H3/t8-,9-,10+,12-/m1/s1 # SMILES : O=C1CC[C@@]2([C@H](C1)[C@H]1CC[C@@H](C2=O)O1)C # Smarts: Unknown # Reference code: AYEHIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.63044370 38.23281517 32.18329123 O 28.83329639 40.19335673 28.73841146 O 26.66320712 40.40772000 31.72594166 C 30.72151585 39.93450334 30.85766177 C 30.65394517 38.91971137 29.68514265 C 29.93125153 39.33470367 28.41305866 H 29.54130017 38.43899567 27.91604626 C 30.85983974 40.19531967 27.52880334 H 31.90722599 39.87633826 27.59549596 H 30.54861897 40.10967844 26.48105410 C 30.61160257 41.61710206 28.08152671 H 31.50902849 42.05624102 28.53430622 H 30.28065407 42.29549360 27.28705090 C 29.48437456 41.42051483 29.12298477 H 28.72275001 42.20893477 29.05989814 C 29.96772324 41.29242366 30.57938237 H 30.68256128 42.11224113 30.75230345 C 28.78751157 41.52547595 31.54901874 H 29.18978544 41.75809196 32.55022337 H 28.18372294 42.38833828 31.24139573 C 27.87790262 40.32501581 31.72926658 C 28.61388065 39.01499073 31.96802928 H 28.36033635 38.34373816 31.13180948 H 28.18742590 38.54615991 32.86663707 C 30.12581557 39.20303754 32.08705714 H 30.36963015 39.77610051 32.99533470 C 32.21949808 40.20613176 31.10888953 H 32.69231200 40.69815199 30.24765247 H 32.75418428 39.26810432 31.30085980 H 32.33814232 40.86448305 31.98074381 NAME = C15H19ClO3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H19ClO3/c1-7-4-5-9-8(2)14(17)19-13(9)12-10(7)6-11(16)15(12,3)18/h9,11-13,18H,2,4-6H2,1,3H3/t9-,11-,12-,13-,15+/m0/s1 # SMILES : CC1=C2C[C@@H]([C@@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(C)O)Cl # Smarts: Unknown # Reference code: AYENUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.99192191 18.60269300 15.78181946 H 9.82117759 18.83475490 17.50736188 Cl 9.67811768 25.67846556 17.88087796 C 10.15280858 21.75242319 17.05675000 C 9.47104418 23.10321584 16.87159465 H 8.37807872 23.03132460 16.81596998 H 9.80533538 23.61165412 15.95288126 C 9.91054410 23.90722822 18.09150242 H 9.31138746 23.65068644 18.97441380 C 11.18189922 21.90525394 18.17522327 H 10.75093909 21.53884049 19.12608760 C 9.81915975 20.64285498 16.36578104 C 8.76138745 20.68616610 15.29158922 H 8.34376840 21.68348230 15.12498999 H 7.92885360 20.00614001 15.53508797 H 9.17696472 20.33362407 14.33428958 C 12.41295087 19.63736472 18.03508574 H 11.75207689 19.39185669 18.88989327 C 11.84262691 18.98837300 16.78391951 H 12.00093280 17.90043388 16.83428963 H 12.39249352 19.34454330 15.89868482 C 13.81883081 19.30745082 18.45600620 C 14.55882851 18.21544353 18.25194837 H 15.57534049 18.16832950 18.64268182 H 14.18306062 17.35308732 17.70175109 O 11.66201813 23.78362942 19.72291885 H 12.54463986 23.42152301 19.91191904 O 13.46405089 21.54866046 18.96676967 O 15.32302936 20.62828144 19.87297202 C 11.35457608 23.45511871 18.37182936 C 12.48402471 21.16554348 17.94648032 H 12.91048840 21.45169887 16.97047837 C 14.33944682 20.50539320 19.18626125 C 12.37265948 24.08404829 17.41525366 H 12.33722290 25.17372736 17.52000290 H 12.17164294 23.83301896 16.36442876 H 13.38737215 23.74736816 17.65950583 NAME = C14H11NO2(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H11NO2/c1-9-5-4-8-12-13(9)15-14(17-12)10-6-2-3-7-11(10)16/h2-8,16H,1H3 # SMILES : Oc1ccccc1c1oc2c(n1)c(C)ccc2 # Smarts: Unknown # Reference code: HUVVUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.85032080 57.92046422 65.60031181 O 19.67984373 57.60029396 65.09473448 H 20.37069189 58.18107850 64.65217788 C 24.24804702 58.89480314 64.70949734 C 22.48883462 57.82898601 65.42091052 C 21.72207655 56.89345876 66.20075668 C 22.32196301 56.05143572 67.15713802 H 23.39887796 56.11374255 67.30686644 C 21.55908929 55.15981710 67.89502044 H 22.03281918 54.51324323 68.63174302 C 20.17339216 55.09853112 67.68384428 H 19.56757304 54.39974964 68.26101694 C 19.55762262 55.91769333 66.74693116 H 18.48287217 55.87770486 66.57557872 C 20.31446520 56.82574867 65.99111827 H 24.62558371 61.62346587 62.06840008 C 21.98976607 60.84522679 62.31909199 H 22.25353173 61.62518694 61.59548378 H 21.49284954 60.02660810 61.77895715 C 23.10975991 59.35041660 64.02973831 C 23.20235012 60.35216814 63.05102493 C 24.49183613 60.84316124 62.81864745 C 25.62128663 60.37321263 63.51106664 H 26.59719619 60.79921659 63.28101690 C 25.52718499 59.37562435 64.48533674 H 21.24647420 61.25778478 63.01629881 H 26.39401719 59.00415079 65.02753311 NAME = C9H10N2O3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H10N2O3/c1-14-8-4-2-7(3-5-8)11-9(12)6-10-13/h2-6,13H,1H3,(H,11,12)/b10-6+ # SMILES : COc1ccc(cc1)NC(=O)/C=N/O # Smarts: Unknown # Reference code: MXNSAC20 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.42972681 23.00760650 21.56640475 H 13.78360846 24.86978001 23.76054753 N 15.09110244 23.56526607 23.53189579 O 14.14598087 24.42496901 22.97584121 C 19.90474489 18.78218822 22.90269181 C 21.89078386 16.79326407 22.53669963 C 19.60729789 18.79005481 20.50377602 C 18.63017934 19.76259645 20.63350703 C 18.91945659 19.76286424 23.03389083 C 20.25699264 18.28804859 21.64176163 H 20.38992051 18.41349090 23.80376873 H 19.88486214 18.40232034 19.52471802 H 21.19725800 16.29307447 23.23142880 H 22.45162515 17.57128615 23.07887040 H 22.59251414 16.05644653 22.13378486 O 21.20549834 17.33133016 21.41025107 C 16.73601505 21.90067713 23.04364743 C 18.27045586 20.26436013 21.89819612 H 18.64853318 20.14396891 24.01363705 H 18.13337613 20.14325683 19.73862207 H 16.89059646 21.51525014 21.04209152 N 17.26983871 21.24993688 21.94514965 O 17.07658844 21.70291228 24.20320301 NAME = C2H5N3O3:GW5000.v0 # Number of atoms: 13 # Common name: Unknown # InChI=1S/C2H5N3O3/c3-1(6)4-2(7)5-8/h8H,(H4,3,4,5,6,7) # SMILES : NC(=O)NC(=O)NO # Smarts: Unknown # Reference code: HYXBUR10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.05215275 23.44644410 17.78017365 O 35.24903179 23.91295466 16.66721415 O 35.19451896 22.31180318 20.54120963 H 33.81664486 22.97831802 19.35765267 H 33.04662502 23.71154357 17.92744404 N 36.15714706 22.94402770 18.52423163 C 36.16534491 22.42331927 19.79306549 N 37.40493907 21.91772142 20.21130282 O 38.55200211 22.41631607 19.52882152 H 37.05214246 23.05549776 18.05609900 H 38.97294900 21.61126673 19.18003592 H 37.52478019 22.02336269 21.21956387 NAME = C13F12N2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13F12N2/c14-4-1-2-8(11(18,19)3(1)5(15)7(17)6(4)16)26-10(13(23,24)25)27-9(2)12(20,21)22 # SMILES : Fc1c(F)c(F)c2c(c1F)c1c(nc(nc1C2(F)F)C(F)(F)F)C(F)(F)F # Smarts: Unknown # Reference code: IBEREN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 31.92945589 35.81530610 31.23290221 N 34.38988204 35.17297676 33.75033932 N 32.41113522 36.50318114 33.76196600 F 33.38119669 38.78753419 37.88630429 F 35.85902647 33.96142910 36.05603431 F 32.49613432 33.81722141 31.91784099 F 30.49220441 37.86671018 34.82305665 F 31.30234027 37.51854965 36.81340143 C 33.25943887 35.65212892 33.20589828 C 32.70363720 37.00196006 34.97041230 C 34.40122967 37.92841771 37.88315098 C 35.29139264 38.00850386 38.96576699 C 35.89393110 35.29513145 35.74152744 C 34.67002371 35.69467163 34.92506392 C 33.90551769 36.66332133 35.61581219 C 34.62028660 36.99883694 36.86686413 C 35.77668925 36.18214124 36.95523487 C 32.90891507 35.10658695 31.81711953 C 31.61465582 37.90884582 35.55038362 F 35.06629259 38.89815158 39.93359972 F 32.03488568 39.19836175 35.59199886 F 37.23871219 37.27632360 40.08231891 F 37.74010202 35.48223029 38.09023355 F 37.05391684 35.51400501 35.04728255 C 36.40958073 37.18006760 39.04392370 C 36.65528339 36.25892282 38.01652151 NAME = C12H13N3S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H13N3S/c1-10(16-2)8-11-9-15(14-13-11)12-6-4-3-5-7-12/h3-9H,1-2H3/b10-8- # SMILES : CS/C(=C\c1nnn(c1)c1ccccc1)/C # Smarts: Unknown # Reference code: ICALAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.58076506 26.89261649 30.49329228 N 26.29257830 30.26743904 29.01444922 N 26.40110876 29.76081822 27.74798201 N 27.33181236 30.42792558 27.13906483 C 25.34443459 29.73756568 29.92517512 C 24.88012780 30.51579040 30.99101226 C 24.87688310 28.43122071 29.74315817 H 25.24984532 27.84644591 28.90570826 C 23.48411641 28.67349891 31.71150822 H 23.59634058 30.58356565 32.71339817 H 22.75900433 28.25687107 32.40963612 C 23.95643138 29.97521765 31.88419808 C 27.18530545 31.27970494 29.19598971 C 27.85526881 31.39053068 27.98408321 C 28.90148642 32.25266930 27.49222126 H 27.29948575 31.79618544 30.13746297 H 29.02455423 36.15397926 29.13516545 H 29.30257113 35.82710185 30.86487006 H 25.22115629 31.54285794 31.11137256 S 29.09104057 33.78771131 29.72321903 C 29.49675513 33.32763047 28.06721854 C 30.57078098 34.09148865 27.34605384 C 29.57814420 35.53040274 29.84627172 H 29.24569217 31.97346238 26.49431401 H 30.75862544 33.63256656 26.36807964 H 31.51547192 34.09617813 27.91019391 H 30.28969928 35.14039547 27.17207638 H 30.65718330 35.67041997 29.72062592 NAME = C13H9NOS:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H # SMILES : O=c1c2ccccc2sn1c1ccccc1 # Smarts: Unknown # Reference code: ICOQAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.15623101 27.56854762 28.33117499 C 19.34656182 28.52173249 27.23119507 C 18.39382508 28.85538193 26.26319232 H 17.41241223 28.38296338 26.30338395 H 18.55764369 26.66377810 30.87092755 C 18.72706619 29.77865964 25.27961699 H 17.99808502 30.05222571 24.51805031 S 21.62644027 28.53884427 28.49611271 N 20.35643080 27.51780059 29.07714856 C 20.61081865 26.69651109 30.20332336 C 21.91813024 26.25854956 30.46143995 H 22.72409108 26.51925282 29.77541301 C 22.18559821 25.47393380 31.58102234 H 23.20659249 25.14263797 31.76898026 C 21.15489625 25.10563545 32.44595433 H 21.36374909 24.48751394 33.31836267 C 19.85383323 25.53733999 32.18193770 H 19.04022005 25.25859218 32.85142176 C 19.57137499 26.33392047 31.07441186 C 20.00488408 30.36506521 25.26069589 H 20.25289989 31.08833373 24.48398543 C 20.96504583 30.04062803 26.21455813 H 21.95338213 30.49828135 26.19016952 C 20.61780469 29.11010387 27.19989833 NAME = C6H5NO3S2:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C6H5NO3S2/c8-11-7-12(9,10)6-4-2-1-3-5-6/h1-5H # SMILES : O=[S][N]S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: SBZSAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.67486080 32.54852343 33.19938590 C 19.68600542 33.06300962 34.51615452 S 20.54689121 30.45783287 34.57333130 O 21.25258573 29.63179442 33.61923825 O 19.19127925 30.16419774 34.98168091 N 21.50616047 30.53676673 35.99354243 H 22.39774244 31.81392678 32.84903328 H 18.88774074 32.72199072 35.17299110 C 21.74060679 33.88046131 32.79308943 C 20.79013788 34.79905864 33.24462866 C 19.76482461 34.39156926 34.10125282 H 22.53354971 34.19980983 32.11774104 H 20.84542323 35.83845934 32.92188866 H 19.01993386 35.10876238 34.44425637 O 21.35696311 28.03224967 36.74991650 S 21.85213742 29.39416663 36.96487414 NAME = C8H14Cl2N2O2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C8H14Cl2N2O2/c1-11(7(13)5-9)3-4-12(2)8(14)6-10/h3-6H2,1-2H3 # SMILES : ClCC(=O)N(CCN(C(=O)CCl)C)C # Smarts: Unknown # Reference code: IDEKAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 19.16611503 37.11465314 25.85738553 C 18.52685947 36.86627427 23.49964491 H 18.38855007 37.94743432 23.37428020 C 19.50748340 36.56735651 24.64573613 H 17.54595405 36.41773614 23.70293806 H 18.14129828 38.98610708 25.87757170 C 17.97508503 37.91957516 26.10189640 H 17.12201797 37.56595659 25.51224990 H 17.69833800 37.83400156 27.15928981 H 19.88490878 34.77570508 27.07597995 O 19.37910137 36.67444466 30.22315115 C 19.80321331 35.63879369 27.74938890 H 18.78634744 35.67461871 28.15956957 O 20.52089863 35.89435534 24.49284885 C 20.09678669 36.93000631 26.96661110 H 21.11365256 36.89418129 26.55643043 Cl 20.80704250 36.35346059 32.76806371 N 20.73388497 35.45414686 28.85861447 C 21.37314053 35.70252573 31.21635509 H 21.51144993 34.62136568 31.34171980 C 20.39251660 36.00144349 30.07026387 H 22.35404595 36.15106386 31.01306194 H 21.75870172 33.58269292 28.83842830 C 21.92491497 34.64922484 28.61410360 H 22.77798203 35.00284341 29.20375010 H 22.20166200 34.73479844 27.55671019 H 20.01509122 37.79309492 27.64002005 NAME = C15H12O2(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ # SMILES : Oc1ccc(cc1)C(=O)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: IDIPAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 50.45652809 47.66931923 44.31081306 C 49.75717151 46.45499775 48.33166461 C 50.03042268 46.95275546 46.99094059 H 49.51884087 46.43669395 46.17240743 C 48.86410537 45.37543062 48.47759395 H 48.40695915 44.94756428 47.58434061 C 50.33899568 46.99460621 49.49726036 C 50.03730154 46.47416413 50.75003502 C 48.56138182 44.85371555 49.73301644 C 49.14716663 45.40146810 50.87499450 H 48.91393412 44.99654930 51.85956263 O 54.21179594 52.74859346 43.67450432 H 54.32088195 52.76005858 42.70968061 C 51.86178673 49.49949957 44.84573726 C 51.00401978 48.32808718 45.20023488 C 52.38738713 50.41006132 45.77979764 H 52.18119092 50.29520455 46.84250535 C 53.43937729 51.67745690 44.01962448 C 52.14459519 49.71245685 43.48551593 H 51.72974840 49.00983374 42.76372087 C 52.92501168 50.78074482 43.07115262 H 53.14049830 50.92781840 42.01023709 C 53.16405166 51.49034751 45.37869567 H 53.56383483 52.19902225 46.10250158 C 50.83865023 47.97267715 46.62985568 H 51.39038923 48.53790682 47.37950031 H 51.03531850 47.82948068 49.42057104 H 50.49761452 46.90468085 51.63938306 NAME = C13H11N3S2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H11N3S2/c17-13-15-14-12(11-7-4-8-18-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17) # SMILES : S=c1[nH]nc(n1Cc1ccccc1)c1cccs1 # Smarts: Unknown # Reference code: IDODOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 16.57497627 36.76622579 30.31054629 C 15.80148106 35.60685421 30.23713894 C 19.19930344 35.96450735 29.24707879 H 18.61468531 35.18358075 29.73250793 C 20.55315793 35.75534225 28.98318726 H 21.01865660 34.81380129 29.27411698 C 21.30867008 36.74161145 28.34691882 H 22.36636367 36.57595367 28.14362280 N 15.91115802 36.36712933 32.40083087 N 15.43252506 35.42935997 31.53821473 H 14.86397097 34.66313213 31.87555628 H 18.96972744 38.74808977 30.85287407 C 17.11477313 37.41521646 29.12585886 H 16.91051158 38.49218838 29.19375453 H 16.52350333 36.99971324 28.29164886 C 18.58700352 37.16803588 28.88146610 C 20.70204906 37.94215541 27.97400450 H 21.28379317 38.71960790 27.47888510 C 19.34972779 38.15349862 28.24310825 H 18.88138361 39.09815911 27.95999992 S 16.60728404 39.10688308 33.58220051 C 17.82927666 40.30799445 33.58835242 H 17.83994676 41.06057164 34.37015847 C 18.70302932 40.15862698 32.53664575 H 19.55432598 40.81333456 32.36537344 C 18.37864806 39.05388859 31.71226541 C 17.25635679 38.37105068 32.15008062 C 16.60738818 37.18489538 31.63475290 NAME = C10H14O4(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2+,5-4-/t7-,8-,9-/m1/s1 # SMILES : O[C@@H]1/C=C/[C@@H](O)C[C@H](OC(=O)/C=C\1)C # Smarts: Unknown # Reference code: IDOHIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 87, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.46369837 59.33309831 50.78010548 C 57.53236809 59.58186553 48.42652378 H 56.57941786 59.11887802 48.71598537 H 58.19331841 58.79629859 48.03717025 H 59.07066735 58.49662245 50.40149948 H 57.51952977 58.90035652 51.14584796 O 57.25634285 61.32070950 50.07288974 O 58.76701903 62.96641960 49.60556414 O 58.31440331 64.38425831 53.91356393 C 57.72732047 62.58900714 50.11240497 C 56.78463730 63.51556554 50.81752140 C 56.79294878 63.82576677 52.12068216 C 57.68907594 63.28817642 53.21870763 C 58.67546825 62.26035770 52.74217235 C 58.40183898 60.95275330 52.69917625 C 58.18271758 60.27721357 49.61084522 H 57.34021980 60.29864969 47.61866968 H 56.07812425 64.02360804 50.15676118 H 56.08400278 64.57998335 52.47377752 H 57.03549320 62.82691244 53.97804734 H 57.46151299 60.57860311 53.11969816 H 59.10399871 60.78525755 49.29445951 H 58.75875583 64.93345438 53.24651206 O 59.57600224 58.82581778 52.80995338 H 59.93740686 59.19086812 53.63324875 H 59.60227987 62.63961528 52.30077651 H 60.14680352 60.42964710 51.58844546 NAME = C11H12N4S2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H12N4S2/c1-8-13-14-11(16)15(8)12-7-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,14,16)/b12-7+ # SMILES : CSc1ccc(cc1)/C=N/n1c(C)n[nH]c1=S # Smarts: Unknown # Reference code: IDOJIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.27170607 21.97780780 17.27458436 N 28.13101421 20.84210517 16.52450398 C 29.16170566 23.06930302 17.21909421 H 25.61539897 21.09951399 17.87084620 N 27.65952893 23.30579744 18.95433536 N 28.72179932 23.82178179 18.26709855 H 29.13488748 24.70539297 18.53887639 C 27.39684958 22.18277281 18.33819121 C 26.31734764 21.23750738 18.70370395 H 25.78214544 21.63806256 19.57025339 H 26.72575211 20.24857725 18.94996751 S 28.58229210 15.73296915 12.02177352 C 28.78920877 19.42434639 14.72515812 C 29.67298922 19.22184007 13.64755694 C 29.58321081 18.09300534 12.84823523 H 30.27731657 17.95631271 12.01851806 C 28.59868544 17.11948539 13.10101562 C 27.71118624 17.31332963 14.17619913 H 26.93949510 16.57850992 14.39695983 C 27.80855549 18.44676311 14.97097980 C 27.21827347 14.71451661 12.62715983 H 27.39370817 14.37003590 13.65349418 H 27.19427338 13.84407094 11.96171982 H 26.25799852 15.23964605 12.55701263 S 30.43020779 23.44025367 16.20419087 C 28.93109899 20.62761790 15.52749293 H 29.72448365 21.33551394 15.26469894 H 30.44066282 19.96865905 13.44045506 NAME = C8H4Cl6:GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H4Cl6/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h1-2H2 # SMILES : ClCc1c(Cl)c(Cl)c(c(c1Cl)Cl)CCl # Smarts: Unknown # Reference code: JUZCUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 137, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 18.87360266 7.06999521 22.99836307 Cl 15.92701736 6.14222717 23.27498590 C 15.22968355 8.36194673 21.87957504 C 17.61439470 8.01783347 22.28997219 C 16.28077976 7.60590501 22.42754854 C 13.80724917 7.93063989 22.03886402 H 13.12999370 8.78727633 22.02644240 H 13.66955589 7.35007713 22.95353697 Cl 19.88487210 10.70069690 22.79566763 Cl 14.29617811 10.48564384 20.47265361 Cl 17.24276342 11.41341188 20.19603079 C 17.94009722 9.19369232 21.59144165 C 15.55538607 9.53780558 21.18104449 C 16.88900102 9.94973404 21.04346814 C 19.36253161 9.62499915 21.43215266 H 20.03978708 8.76836272 21.44457428 H 19.50022488 10.20556192 20.51747971 NAME = C9H11NSe2:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H11NSe2/c1-10(2)9(11)12-8-6-4-3-5-7-8/h3-7H,1-2H3 # SMILES : [Se][C](N(C)C)[Se]c1ccccc1 # Smarts: Unknown # Reference code: IFESIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 124, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.81222619 35.28218649 25.98326970 C 29.53567966 35.24269535 25.42127666 Se 26.79349670 36.06485128 25.11979536 H 29.29118857 34.51328444 24.65063140 H 24.61554821 35.74711738 22.88052073 C 28.86951578 37.11125009 26.82197342 C 30.14884263 37.14514734 27.37760131 C 26.99567011 37.30982966 23.61002655 Se 28.56700911 38.09962294 23.18091902 N 25.84434748 37.48820566 22.92699630 C 24.61208779 36.78090150 23.26206309 C 25.84343945 38.30828069 21.71581568 H 28.10937746 37.82496496 27.13584821 H 30.38815394 37.88910685 28.13736141 H 23.76225283 37.31398328 22.82444459 H 24.46977294 36.75607022 24.35114075 H 24.81456403 38.38979409 21.34949183 H 26.47977654 37.85883192 20.93970106 H 26.24777948 39.30419898 21.93553514 C 31.11878202 36.23224228 26.95908166 H 32.11752371 36.26189523 27.39461686 H 31.56964707 34.57114258 25.65358099 NAME = C7H9N3O4:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C7H9N3O4/c1-5-8-6(10(12)13)3-9(5)4-7(11)14-2/h3H,4H2,1-2H3 # SMILES : COC(=O)Cn1cc(nc1C)N(=O)=O # Smarts: Unknown # Reference code: IFOSON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.92392125 33.49025832 46.50977406 O 27.97372430 33.90171423 47.13297148 C 29.71302622 32.21775691 46.83139486 H 30.73076411 32.50802818 47.12743033 H 29.81166271 31.61280331 45.92219894 N 29.10063037 31.42585728 47.87390720 C 29.16841557 31.64769124 49.24373266 N 28.45446067 30.75571079 49.90239242 C 27.91019576 29.95855727 48.94166022 C 28.28187912 30.34409086 47.67361209 H 28.04239485 29.94852429 46.69550021 C 29.94150439 32.75912312 49.85753427 H 29.54369865 33.73880895 49.55704926 N 27.04980611 28.83608070 49.25115533 O 26.79809345 28.60251568 50.43101089 O 26.62705233 28.18678602 48.28140284 H 29.86161139 32.66977132 50.94475855 H 31.00706558 32.72444018 49.58622232 C 28.84525772 35.32650066 45.02394348 H 28.90333365 36.06614404 45.83118165 H 29.40862410 35.66194060 44.14993062 H 27.79390097 35.15372308 44.76610222 NAME = C15H10O2(4):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C15H10O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,16,17) # SMILES : OC(=O)c1ccccc1C#Cc1ccccc1 # Smarts: Unknown # Reference code: IHANAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.68220833 38.29649912 43.02378692 H 26.84231112 38.32288038 43.71797541 C 28.74817571 37.42131546 43.24858424 H 28.74082329 36.76436170 44.11815725 C 29.82399414 37.39005596 42.35614941 H 30.65658991 36.70825023 42.52947608 C 29.83963787 38.22582115 41.24452237 H 30.67045323 38.21311795 40.54027263 O 32.17030517 40.67663825 35.99236279 H 32.87018031 40.03784547 36.22499327 C 31.23351297 40.54230297 36.98571992 C 30.07513310 41.45285335 36.79455633 C 30.03784829 42.31649214 35.68921527 H 30.86857947 42.30057413 34.98777781 C 28.96809538 43.18041016 35.48202697 H 28.96175062 43.84150189 34.61630756 C 27.90563012 43.19274858 36.39057530 H 27.06132112 43.86528849 36.23919118 O 31.38784420 39.75031812 37.89546905 C 27.92052772 42.34732530 37.49159774 H 27.09691143 42.35083767 38.20365794 C 28.99583397 41.46075721 37.72341737 C 28.93651878 40.63191545 38.86608792 C 28.79866761 39.95711369 39.87291962 C 28.76698526 39.11349647 41.00907263 H 26.85884116 39.82196355 41.73408558 NAME = C9H10F3NO3:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H10F3NO3/c1-2-3-5-6(4-16-7(5)14)13-8(15)9(10,11)12/h2,5-6H,1,3-4H2,(H,13,15)/t5-,6+/m0/s1 # SMILES : C=CC[C@H]1[C@@H](COC1=O)NC(=O)C(F)(F)F # Smarts: Unknown # Reference code: IHUKUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 12.12408415 24.42458580 21.78285175 H 12.23555203 24.51641558 20.77840920 O 13.06712436 27.43972957 22.19987922 O 10.80498971 23.55187813 23.44244126 C 12.53389972 26.47969373 23.14044633 H 11.44179781 26.55284797 23.12233097 C 11.08147957 23.70404918 22.26356164 C 10.20700463 23.02482202 21.16686706 F 10.62790390 23.32477187 19.90001666 F 8.92670240 23.42620384 21.27456064 O 14.77107452 27.54034238 20.71977463 C 14.35300865 25.46033741 21.96888285 H 14.52136255 24.83668149 21.07959544 C 14.13222341 26.90823516 21.52095333 H 12.89622968 26.73319689 24.14718912 C 13.04947344 25.09857065 22.68682046 H 13.20034769 24.43727014 23.54906046 C 15.60960623 25.37481444 22.87223043 H 16.44179025 25.82851010 22.31206827 H 15.46457303 25.98482876 23.77708335 C 15.94055528 23.96275516 23.24843102 H 16.20924483 23.29731894 22.42127334 C 15.91251039 23.47778221 24.49165402 H 15.64994104 24.10672165 25.34477534 H 16.16011068 22.43874561 24.70538198 NAME = C12H11NO4(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H11NO4/c1-13-9(14)6-12(11(13)16)10(15)7-4-2-3-5-8(7)17-12/h2-5,10,15H,6H2,1H3/t10-,12-/m0/s1 # SMILES : O=C1C[C@]2(C(=O)N1C)Oc1c([C@@H]2O)cccc1 # Smarts: Unknown # Reference code: IHULAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.83441470 22.23411001 25.65777718 H 10.09619052 22.08732745 25.33109393 C 11.35646635 20.92219588 24.02700277 C 11.96815399 20.42469472 21.64205603 H 11.84532858 19.40689932 22.02541846 H 13.00317365 20.57937934 21.31304022 H 11.30156171 20.59554386 20.78861577 N 11.63932764 21.34054094 22.71882355 O 11.34069309 19.76416964 24.39014795 C 11.80218424 25.53044594 24.05293103 C 12.59433504 26.66766978 24.17157078 H 13.63869886 26.59692157 24.46967153 C 11.99098720 27.89434737 23.88056085 H 12.58451000 28.80549112 23.95489419 C 10.64897883 27.97819852 23.48939313 H 10.21231491 28.94911675 23.26025365 C 9.87151843 26.82085510 23.38463953 H 8.82469153 26.87517173 23.08515707 C 10.46223616 25.59327456 23.66885320 C 9.87823345 24.21017332 23.72174945 H 9.36329060 23.91386067 22.79821089 C 11.18249325 23.34212739 23.90649760 C 11.60625626 22.71982929 22.55674030 O 12.23491076 24.25935345 24.32119350 O 8.91105586 24.04813704 24.76128863 O 11.85751632 23.31014976 21.52493063 H 9.16079459 24.64388070 25.48750592 NAME = C11H9Cl2N:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H9Cl2N/c1-7-3-2-4-8-5-9(6-12)11(13)14-10(7)8/h2-5H,6H2,1H3 # SMILES : ClCc1cc2cccc(c2nc1Cl)C # Smarts: Unknown # Reference code: IJIHAL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.04638871 27.37672529 29.34509133 C 29.87526709 27.45806093 26.09861012 H 29.03772310 26.76007542 26.05713276 H 30.32711114 27.21382943 23.99387972 C 29.40043895 27.78499544 28.55586428 H 28.96714797 28.70786407 28.96481176 Cl 36.09819876 30.87084025 28.08312663 C 33.42915909 30.74796204 27.44482798 N 31.59631535 29.57649495 28.51784310 C 33.10890113 30.14172962 26.24637011 H 33.70489487 30.36306640 25.35832759 C 32.03087802 29.23406143 26.14431662 C 31.28309208 28.97065567 27.33647139 C 32.60086735 30.40184292 28.55609710 C 30.18283286 28.06201411 27.30659830 C 34.57257666 31.70094447 27.54051090 H 34.80278385 32.13872760 26.56443563 C 30.60966621 27.71548076 24.91917902 C 31.67320985 28.59039731 24.93469497 H 32.24695941 28.79422365 24.02982597 H 34.39015563 32.49328327 28.27149107 Cl 32.93374100 31.14387633 30.11066987 NAME = C14H14N4O2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H14N4O2/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)18(19)20/h3-10H,1-2H3/b16-15+ # SMILES : CN(c1ccc(cc1)[N][N]c1ccccc1N(=O)=O)C # Smarts: Unknown # Reference code: SEBHIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.20775959 30.96717370 29.80545913 O 15.39025248 33.70558247 26.50041507 O 14.72799995 32.16394560 25.09099672 N 14.67020638 32.75703763 26.16846475 N 12.02096240 32.03216496 25.39592234 N 11.11794489 31.23321297 24.99504797 N 9.07185608 31.89745738 19.82463592 C 13.67766077 32.29430293 27.15234676 C 14.05486771 32.28500692 28.49236759 C 11.52603838 31.37911170 27.72146751 C 12.40676540 31.85110745 26.73105858 C 10.66139945 31.45924685 23.69623839 C 9.62699396 30.62226393 23.24360503 C 9.09580009 30.75677901 21.97345555 C 9.59155685 31.74661153 21.08535206 C 10.65415166 32.57656427 21.54501855 C 11.17072007 32.43736747 22.81591033 C 8.03341803 31.00094281 19.34825503 C 9.62850752 32.87818029 18.90826362 H 10.53350455 31.06539313 27.40232660 H 9.24974911 29.85889194 23.92404611 H 8.29584944 30.08939239 21.66314798 H 11.07933700 33.33099542 20.88705875 H 11.99026886 33.06928064 23.15433916 H 7.73433441 31.30385896 18.34087423 H 7.14053656 31.03978582 19.99138725 H 9.04705936 32.86973202 17.98196790 H 10.67915175 32.66032981 18.65397162 H 9.57988293 33.89494488 19.32674342 C 13.17195726 31.79377456 29.44951533 C 11.90674854 31.34067482 29.05684064 H 13.46680702 31.76957793 30.49758470 H 15.04344059 32.65213426 28.76044921 NAME = C15H8Cl4O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C15H8Cl4O/c16-10-4-1-9(2-5-10)3-8-13(20)11-6-7-12(17)15(19)14(11)18/h1-8H/b8-3+ # SMILES : Clc1ccc(cc1)/C=C/C(=O)c1ccc(c(c1Cl)Cl)Cl # Smarts: Unknown # Reference code: IJOWUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.35609052 22.44444349 26.42297794 H 25.59096550 22.39669435 25.36141302 Cl 26.30781840 20.95942937 36.47162301 Cl 25.03815650 18.23288058 37.42241863 O 26.66100941 18.05606116 30.95155179 C 25.73996494 21.42461132 27.28678487 C 24.74087503 22.59414972 29.14762698 H 24.49786415 22.67117692 30.20687946 C 25.44236270 21.47049981 28.66304479 C 25.87258286 20.36991739 29.50680293 H 26.43524675 19.57350995 29.01038085 C 25.66221801 20.21310098 30.83353430 H 25.11537466 20.95124135 31.41874381 C 26.15038105 19.01151492 31.53345693 C 25.91538356 18.91012481 33.02251337 C 26.19659257 19.91929166 33.95611456 C 25.93906244 19.72763033 35.32783904 C 25.38657742 18.50733017 35.75309435 C 25.12340090 17.49198664 34.83247028 H 24.70490178 16.55158487 35.18484698 C 25.40071982 17.69368137 33.48931627 H 25.21925427 16.90302751 32.76288086 Cl 24.17479906 24.82423441 25.87370701 C 24.66124678 23.54029720 26.93619521 C 24.35208856 23.62040843 28.29878001 H 23.81247462 24.48503954 28.68067836 Cl 26.94710484 21.39972067 33.45242023 NAME = C9H11N3S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H11N3S/c1-7-2-3-10-8(6-7)12-5-4-11-9(12)13/h2-3,6H,4-5H2,1H3,(H,11,13) # SMILES : Cc1cc(N2CCNC2=S)ncc1 # Smarts: Unknown # Reference code: IJUMOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 85, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.69859047 21.83626484 31.29212256 C 9.41023514 22.39409518 31.35607674 C 8.32154177 21.54960721 31.55935156 C 8.56803562 20.17457027 31.69902622 C 9.87967866 19.72380441 31.63344271 N 11.86533089 22.59897938 31.10785004 C 6.92403763 22.09963619 31.62716456 H 9.28124932 23.46700890 31.23681789 H 7.75183226 19.47028496 31.86127609 H 10.10780282 18.66097223 31.74562878 H 6.91878310 23.19288803 31.55181145 H 6.30720447 21.69825561 30.81015022 H 6.43375536 21.81533377 32.56892670 S 10.89257096 25.07932421 30.31557512 C 12.01869506 23.90404679 30.66411483 C 14.16026942 23.07904092 31.16885538 C 13.17131063 21.91148350 31.15963316 H 15.07437860 22.85325256 30.60642412 H 14.44079901 23.36530987 32.19791485 H 13.29124126 21.27047569 30.27325656 H 13.23336925 21.27228029 32.04433822 N 13.36769863 24.11324085 30.52185071 H 13.67193910 25.07618528 30.44303472 NAME = C14H12O3(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C14H12O3/c15-14(16)10-17-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) # SMILES : OC(=O)COc1ccc(cc1)c1ccccc1 # Smarts: Unknown # Reference code: IKAVOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.20759687 50.38077994 44.90809859 C 43.23838235 50.91110721 44.40067751 H 43.24085542 50.34867982 43.46722966 H 41.21329424 53.86763944 47.86647563 C 42.09619687 51.65201298 46.40098508 H 41.20980230 51.63758208 47.03581823 C 44.37562235 51.61413196 44.80266606 H 45.26904657 51.61077477 44.17784230 O 43.33566355 55.26385200 51.69305735 C 44.36705334 53.88029881 50.10833020 H 45.24164644 53.89415088 50.75733743 C 43.22606561 54.59150299 50.50352483 C 44.36334078 53.16639953 48.91929529 H 45.25159960 52.59889450 48.64137835 C 43.22946213 53.13129932 48.08477852 C 42.10019175 53.84892163 48.50015061 H 41.91790788 56.77833862 51.43234186 C 43.23227991 52.36706509 46.81853502 C 42.08564390 54.57508115 49.69253294 H 41.18824282 55.12702030 49.96447044 C 44.37193821 52.33407348 45.99607967 H 45.25691458 52.90200332 46.28436568 O 43.59506395 56.55772707 54.06876388 O 41.46656730 57.33301677 53.91373546 C 42.21123311 55.98313334 52.14114794 H 41.33199180 55.32984611 52.28582186 C 42.54989129 56.63108652 53.47212543 H 41.73095176 57.72866963 54.76661367 NAME = C6H2Cl4O2S:GW5000.v0 # Number of atoms: 15 # Common name: Unknown # InChI=1S/C6H2Cl4O2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H # SMILES : Clc1cc(c(cc1Cl)Cl)S(=O)(=O)Cl # Smarts: Unknown # Reference code: KADZOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 130, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 33.26314620 39.56922262 27.70177635 O 33.60878628 40.40594339 26.58258152 C 34.55719624 38.37360409 28.01607523 C 35.93163126 38.66806761 27.97292243 Cl 36.54964637 40.25146138 27.68808867 C 36.84827410 37.64065522 28.18886370 H 37.91336072 37.85791415 28.15804171 C 36.41805142 36.33868667 28.44650185 C 35.04348916 36.04879754 28.49707855 C 34.12561471 37.07395858 28.28467766 H 33.05907271 36.86449300 28.32055209 Cl 33.38217752 40.75099157 29.41597750 Cl 37.59701043 35.11102762 28.70234176 Cl 34.47070326 34.45555251 28.81646511 NAME = C10H9NO2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) # SMILES : OC(=O)Cc1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: INACET01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.44111772 31.21097560 32.73647519 C 21.36648164 30.30744746 31.66314857 C 20.28834536 30.38777339 30.79011699 C 19.27914455 31.35634353 30.96438553 C 23.63286446 30.63859136 34.04123365 C 24.76126522 30.97081840 33.07459495 O 25.66837734 29.94789070 33.02058816 H 22.14383163 29.55736764 31.51258739 H 20.21944964 29.69385888 29.95271486 H 18.44748429 31.39440543 30.26136774 H 24.02736044 30.83435184 35.05115217 H 23.45546069 29.55389294 33.99836797 N 20.72828352 32.93421850 34.00315016 C 21.90957253 32.47155942 34.54711234 C 19.32607115 32.26671930 32.01531518 C 20.41168170 32.18296294 32.89079886 O 24.89292168 31.99379500 32.44273224 H 20.18385825 33.70503491 34.36381470 H 22.33298861 32.94087464 35.42901870 H 18.54569439 33.01682890 32.14647137 H 26.37324938 30.25297137 32.41690355 NAME = C8H14S4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C8H14S4/c1-3-9-7(10-4-1)8-11-5-2-6-12-8/h7-8H,1-6H2 # SMILES : C1CSC(SC1)C1SCCCS1 # Smarts: Unknown # Reference code: INARAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 28.25366035 11.40943964 25.00185496 H 28.48435042 15.65045713 21.76968778 H 27.96541567 17.19075100 23.68307026 C 28.25251606 12.96762720 25.96616406 H 27.20650883 13.23787800 26.18092189 C 28.18473691 11.51658961 28.33852931 H 27.16236869 11.88161493 28.52637551 C 27.43970995 10.31890754 26.21708565 H 26.40034473 10.65660009 26.35657396 H 27.39886869 9.34626395 25.70940130 C 28.15817731 10.20445474 27.55900858 H 27.63101538 9.45112865 28.16948872 C 28.89737890 14.06537280 25.11996770 H 29.94338613 13.79512200 24.90520987 C 28.96515805 15.51641039 22.74760245 H 29.98752627 15.15138507 22.55975625 C 29.71018501 16.71409246 24.86904611 H 30.74955023 16.37639991 24.72955780 H 29.75102627 17.68673605 25.37673046 C 28.99171765 16.82854526 23.52712318 H 29.51887958 17.58187135 22.91664304 S 29.15156039 12.85292044 27.55870795 S 28.89623461 15.62356036 26.08427680 H 28.66554454 11.38254287 29.31644398 H 29.18447929 9.84224900 27.40306150 NAME = C14H10BrN:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2 # SMILES : BrCc1ccc(cc1)c1ccccc1C#N # Smarts: Unknown # Reference code: INEJAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 92.43361678 106.35615763 89.62094894 C 92.66796232 103.71413337 90.07199579 H 93.53282767 104.12614526 89.55041270 C 92.51824626 102.33583299 90.17559654 H 93.25623123 101.67704786 89.71759964 C 88.93714881 100.32127410 90.10481869 N 87.98939062 100.84464652 89.67382062 Br 92.92387749 106.81376402 92.02943266 C 91.87184137 106.05622087 90.50910374 H 90.91866044 106.58896463 90.55160193 C 91.71701628 104.58145137 90.62707116 C 91.40761761 101.78020346 90.83261956 C 90.45600538 102.65037588 91.38776597 H 89.59241768 102.24656235 91.91415529 C 90.61227827 104.02832524 91.28837968 H 89.86740972 104.68747458 91.73569678 C 91.27327441 100.31096575 90.94867290 C 92.35912819 99.54174969 91.39248786 H 93.28266266 100.05182886 91.66530945 C 92.26899083 98.15768602 91.52094943 H 93.12907932 97.59237237 91.87902388 C 91.07972144 97.49789217 91.20423346 C 89.98795492 98.23042323 90.75371523 H 89.05585504 97.73478552 90.48711019 C 90.07520759 99.62803559 90.62122133 NAME = C10H7NO2(3):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H7NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H # SMILES : O=C1C=CC(=O)N1c1ccccc1 # Smarts: Unknown # Reference code: IPEXUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.25482750 46.60792827 39.88409806 C 35.67720899 44.16539175 42.52935862 H 35.33821251 43.39314952 41.84229727 C 35.47855983 44.02781719 43.90199154 H 34.97836260 43.13824652 44.28377126 C 35.90833222 45.02304386 44.78106425 H 35.74507487 44.91382481 45.85281325 C 36.63825370 46.29314865 38.47109010 H 36.51824821 47.02281298 37.67567255 C 37.10845736 45.04308301 38.41545489 H 37.47926983 44.48107367 37.56330713 N 36.53940069 45.44486030 40.63660254 O 37.41986024 43.33113450 40.12002083 C 37.06786698 44.44482369 39.78771015 C 36.32618585 45.30228737 42.03696615 C 36.54801136 46.15855233 44.28170907 H 36.88660784 46.94015092 44.96122614 C 36.76686321 46.29994576 42.91253320 H 37.27002931 47.18184498 42.52214285 NAME = C5H10N4O:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C5H10N4O/c1-5(2,3-10)9-4-6-7-8-9/h4,10H,3H2,1-2H3 # SMILES : OCC(n1cnnn1)(C)C # Smarts: Unknown # Reference code: IQUJEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 34.58968852 41.46892455 43.47135781 N 34.85067243 41.27506118 45.62881643 N 33.54043383 41.47264846 45.33454000 O 32.31507699 41.67801839 41.46203667 H 32.13880252 41.70657958 42.42400289 C 35.48223936 41.27884749 44.46501736 C 34.76180188 41.60853182 41.99624269 C 36.01441523 40.83350358 41.57529986 H 36.11832323 40.88574952 40.48472264 H 35.95193230 39.77577366 41.86325747 C 33.52523746 40.96889377 41.30783103 H 33.73396240 40.93922596 40.22900919 H 33.43793963 39.92369282 41.66005196 H 36.54637842 41.14266583 44.32415003 C 34.88312540 43.10008132 41.66022229 H 35.74206237 43.54625221 42.17798336 H 33.97327774 43.63800898 41.94728259 H 35.02481888 43.22601044 40.57921721 H 36.92752972 41.26261508 42.00745701 NAME = C10H10N4O3S:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H10N4O3S/c1-8(15)7-18(16,17)10-11-12-13-14(10)9-5-3-2-4-6-9/h2-6H,7H2,1H3 # SMILES : CC(=O)CS(=O)(=O)c1nnnn1c1ccccc1 # Smarts: Unknown # Reference code: IQUMUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 39.49115404 50.32196514 49.35816392 N 42.46515659 52.18865277 46.06828975 N 43.60250689 51.96645216 47.86631210 N 42.30445196 52.10793284 48.24523584 O 39.69290575 53.90057876 46.52838002 S 39.84997077 52.57397399 47.09359640 C 41.61632978 52.24167727 47.12453924 C 42.26254225 52.32619136 44.65915841 C 43.11465946 53.17709644 43.95184883 C 42.94250527 53.31130289 42.57663972 C 41.92792247 52.60890406 41.92260088 H 41.79363076 52.72217177 40.84742798 C 41.08735581 51.76101011 42.64470672 H 40.29902184 51.20654736 42.13752115 C 41.25323687 51.60533642 44.02012602 H 40.60747803 50.93827472 44.58750375 C 39.48869663 52.68066131 48.85957952 H 38.39887951 52.84095873 48.85619576 H 39.98104912 53.59041099 49.22045678 C 39.80239643 51.43431252 49.72229131 C 40.45408030 51.73396645 51.04734251 H 40.55115439 50.81329897 51.62991405 H 41.44566116 52.17205394 50.86695944 H 39.86349864 52.47330184 51.60920745 N 43.71945875 52.01270529 46.57779721 H 43.89520131 53.72059277 44.48033573 H 43.60024284 53.97446636 42.01624140 NAME = C10H10N4O4S:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H10N4O4S/c1-18-9(15)7-19(16,17)10-11-12-13-14(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3 # SMILES : COC(=O)CS(=O)(=O)c1nnnn1c1ccccc1 # Smarts: Unknown # Reference code: IQUNOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 131, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.56333286 62.52131524 49.38338231 C 44.98060036 62.39223331 47.26470993 H 44.07139965 61.83389414 47.04635316 C 45.85990208 62.73598683 46.23667445 H 45.63920969 62.44117639 45.21136456 C 47.02063462 63.45900093 46.51963408 H 47.70789747 63.72811694 45.71856790 C 47.31303689 63.83342973 47.82909831 C 46.42469989 63.47873747 48.84486188 N 46.72196329 63.87987711 50.18351138 N 47.03391340 65.17469522 50.47662244 N 47.22583614 65.23478231 51.75833161 N 47.04877857 64.02223190 52.33996375 C 46.74237370 63.19647945 51.35340173 C 47.47877050 61.12191471 53.05110752 H 47.05642782 60.20885687 53.48598995 H 47.34724731 61.97692809 53.72628769 O 46.94287370 60.71591777 50.46569927 O 45.04871629 61.31283641 52.01467630 S 46.43309497 61.44647032 51.60726937 H 50.87951687 58.37908114 52.75178928 H 48.21615792 64.38968105 48.07225691 C 48.93249555 60.96651979 52.64760881 C 50.71239491 59.42778178 52.49454781 H 51.39769436 60.07964214 53.04918828 H 50.84710274 59.59147830 51.41887424 O 49.61839804 61.85062476 52.18512787 O 49.34232584 59.69905414 52.87103882 NAME = C13H10S:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C13H10S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8H,1H3 # SMILES : Cc1ccc2c(c1)sc1c2cccc1 # Smarts: Unknown # Reference code: IQUPIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.05531087 17.62130661 33.92068974 H 21.29475468 23.56612941 32.87590630 H 25.24154810 21.23691043 30.86758313 C 24.23402140 23.11462296 31.18528309 C 22.20554306 19.20442855 32.99291862 C 21.94756407 17.87733818 33.34824508 C 22.84123265 16.87683041 32.96482254 C 23.98828236 17.23461533 32.22407650 H 24.68784569 16.45324926 31.92357293 C 24.24526560 18.55149717 31.87084423 H 25.14031175 18.79584313 31.29788512 C 23.35361541 19.56723061 32.25076311 C 23.41161503 20.99149580 31.99998401 C 24.37869111 21.73737545 31.30795350 C 22.15301461 23.05606646 32.43965919 C 22.30199764 21.67184431 32.56079047 C 22.59347785 15.43758039 33.33107645 H 21.66465262 15.32158296 33.90249419 H 22.51838602 14.80591589 32.43400919 H 23.41604425 15.03458767 33.93967076 H 24.98580421 23.69159774 30.64761407 C 23.12723562 23.77051070 31.74797029 H 23.02725302 24.85060906 31.64373310 NAME = C9H8FNO4:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H8FNO4/c10-5-6-15-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2 # SMILES : FCCOC(=O)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: IREYEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 40.46189293 33.65067920 37.22569900 H 41.41269931 33.70085584 36.69773235 C 38.35753070 32.49795866 37.60805852 H 37.68556841 31.67157949 37.38807517 C 40.02222003 31.58989927 35.92202031 O 41.10080599 31.60111377 35.36115394 O 39.06215647 30.65820117 35.69090051 C 39.41429738 29.63183368 34.73833790 H 40.24450305 29.03250814 35.13823366 H 39.74960569 30.09667018 33.79891118 C 38.19744368 28.78076298 34.49165902 H 37.32094437 29.39893223 34.24674920 H 38.39769893 28.08508542 33.66244855 F 37.87919356 28.02110913 35.62422534 C 40.11489784 34.61325855 38.16610852 H 40.77190629 35.44547273 38.40666265 C 38.88670427 34.49819659 38.81444562 N 38.50843769 35.52280580 39.82103917 O 37.41699186 35.39611581 40.37769450 C 38.00132190 33.45514384 38.55244532 H 37.05611464 33.40855156 39.08776711 O 39.31064012 36.43291433 40.03340766 NAME = C11H10O3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C11H10O3/c1-7-5-8(13-2)6-10-11(7)9(12)3-4-14-10/h3-6H,1-2H3 # SMILES : Cc1cc(OC)cc2c1c(=O)cco2 # Smarts: Unknown # Reference code: IROMUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 35.48007827 39.18329659 47.97580233 C 35.05238938 38.51336953 46.79119988 H 35.57302005 38.89997035 45.90129858 H 35.31303707 37.46074601 46.93561257 H 33.96424069 38.60424603 46.64936766 O 33.92047194 43.33843341 46.26103995 C 34.95588430 43.30584356 48.47443652 C 35.71383552 41.13332385 49.24782333 H 36.18036095 40.49880205 50.00086695 C 35.57072917 42.49320264 49.47619481 O 35.09059252 45.42762887 49.60001952 C 34.67040736 41.29178888 47.06660145 H 34.30921095 40.88093059 46.12792787 C 34.10230894 45.38911536 47.46003263 H 33.92026821 46.46113884 47.49121913 C 34.75228559 44.76491958 48.61159806 C 34.52649239 42.66180321 47.29731794 C 35.27238848 40.52443455 48.05835026 C 36.07188973 43.05915398 50.77670784 H 36.50331453 42.25942565 51.39128395 H 36.82926667 43.83552227 50.61199855 H 35.26763269 43.55094749 51.33773506 C 33.73215465 44.67346563 46.38229308 NAME = C11H10O2(3):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H10O2/c1-7-3-4-9-10(12)6-8(2)13-11(9)5-7/h3-6H,1-2H3 # SMILES : Cc1ccc2c(c1)oc(cc2=O)C # Smarts: Unknown # Reference code: IRONAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.78121739 26.10257341 17.02010662 C 22.38690002 24.87587567 17.58029461 H 22.00352077 24.11436187 16.90128902 C 22.68706568 26.36859429 15.56768691 C 22.48586235 24.65421979 18.94231874 H 22.17489130 23.69579119 19.36041977 C 22.98499943 25.65228499 19.80780101 C 23.08632803 25.39533390 21.28666171 H 22.10123312 25.15889416 21.71378906 H 23.73927302 24.53518714 21.49308226 H 23.48886631 26.26269235 21.82277994 O 23.68559288 28.31820836 17.43246516 C 23.14535664 27.69821777 15.19098632 H 23.10898863 27.97412213 14.13894613 C 24.09860935 29.96952842 15.80353496 H 23.50265156 30.71465701 16.34938675 H 25.14264364 30.08583297 16.12726123 H 24.03404172 30.17974099 14.73167851 C 23.61055572 28.59245492 16.09836101 C 23.37867591 26.87189672 19.26383032 H 23.76973144 27.67132038 19.89321239 C 23.27475366 27.08586929 17.88629280 NAME = C14H10ClNO2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C14H10ClNO2/c1-16-12-8-9(15)2-3-11(12)14(13(16)18)6-4-10(17)5-7-14/h2-8H,1H3 # SMILES : O=C1C=C[C@]2(C=C1)c1ccc(cc1N(C2=O)C)Cl # Smarts: Unknown # Reference code: IRUWAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.45498896 16.63006467 25.07177545 H 21.71668163 15.86627435 24.83905002 Cl 23.48137406 16.09428261 22.62159928 C 22.42357384 17.30941466 26.29697160 H 21.65364197 17.07642143 27.03248739 C 24.42504566 17.91411913 24.38399010 H 25.18520215 18.13250506 23.63762167 C 24.36624102 18.57026117 25.60941200 C 26.34480483 20.12311200 25.37570678 H 26.80190715 20.88138179 26.01961129 H 27.08395133 19.34127487 25.15174102 H 26.02127668 20.59063984 24.43518041 C 23.37833456 18.27609786 26.56097227 C 24.84887314 19.99385718 27.36128053 C 23.57678750 19.15215529 27.78635463 C 23.92094821 18.34201351 29.00086162 H 24.73228561 17.62074594 28.88309603 C 23.28462175 18.48058180 30.17484623 H 23.55470609 17.88088971 31.04432364 C 22.17872426 19.43986723 30.35984576 C 21.79383772 20.22334960 29.17009954 H 20.95983984 20.91421123 29.29548304 C 22.42530132 20.09085909 27.99277944 H 22.11989048 20.67521609 27.12238007 N 25.21369252 19.57067351 26.09036381 O 25.40726684 20.84876073 28.01491125 O 21.60127381 19.56884980 31.44052050 NAME = C13H7Cl5O:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H7Cl5O/c1-19-10-5-9(16)11(13(18)12(10)17)7-4-6(14)2-3-8(7)15/h2-5H,1H3 # SMILES : COc1cc(Cl)c(c(c1Cl)Cl)c1cc(Cl)ccc1Cl # Smarts: Unknown # Reference code: IRUYOK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 11.84518885 28.74698427 24.22442444 C 16.97826715 27.92113262 24.25791881 C 15.85633446 28.86309294 24.00766904 C 16.07424260 30.18414154 23.58762854 C 15.00640748 31.05350176 23.36499374 H 15.20263609 32.07313756 23.03916272 C 13.69905177 30.61692827 23.55915864 H 12.86087256 31.28929245 23.38752869 C 13.47426038 29.30546016 23.97730920 C 14.53750817 28.43497171 24.20037387 Cl 17.00867324 28.79378263 26.83067007 H 14.35002576 27.41373727 24.52618946 C 20.73800583 25.11430623 26.17472704 H 20.01533955 24.78386232 26.93647350 H 21.51711418 24.35551851 26.05875217 Cl 19.15136621 25.19702396 22.20265835 Cl 17.69403950 30.75932072 23.33625257 C 17.48524945 27.09666840 23.23334692 C 18.53617661 26.20132889 23.45838792 O 20.12522624 25.22741854 24.89020629 C 19.11241478 26.11397300 24.74489515 C 18.62241480 26.92228098 25.77247525 H 19.04476961 26.87921760 26.77181421 C 17.57395718 27.80419140 25.51769443 H 21.19620032 26.06558974 26.48568262 NAME = C10H11Br3O2(2):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11Br3O2/c1-14-9-3-8(13)10(15-2)7(5-12)6(9)4-11/h3H,4-5H2,1-2H3 # SMILES : COc1cc(Br)c(c(c1CBr)CBr)OC # Smarts: Unknown # Reference code: KASLOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.03691889 32.82565554 31.47028863 C 26.17510237 31.65533939 31.17304271 H 26.73438022 30.72640377 31.04893831 H 25.52489526 31.82843004 30.31534885 H 27.87273173 30.73812490 33.02012130 O 25.43960997 34.16412072 30.37902417 C 26.63708884 34.10436197 31.02482327 C 27.45150696 35.21889597 31.24159718 H 27.17109293 36.20392044 30.88009564 C 24.98499019 35.43174909 29.91212155 H 24.01305915 35.24226681 29.44713136 H 25.67163146 35.85585606 29.16291407 H 24.85900243 36.14328550 30.74275556 Br 29.61800292 30.29475261 31.27355755 O 30.27313798 33.65689249 33.05068874 C 29.06736833 33.81931775 32.41376147 C 28.69879307 31.36898515 32.68482492 H 29.45303533 31.46273239 33.46511590 C 28.25174075 32.69376118 32.17103516 C 30.26423751 33.98460663 34.45099375 H 31.28278123 33.80441697 34.80950509 H 29.55764177 33.34134997 34.99983620 Br 29.76426421 36.59224237 32.15031070 C 28.65422874 35.06402801 31.92538746 H 29.99808878 35.03873780 34.61531499 NAME = C9H10O4(3):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11) # SMILES : COc1cc(OC)ccc1C(=O)O # Smarts: Unknown # Reference code: ISUQUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 8.79029659 9.63897464 13.05013820 H 7.92062705 9.52998916 12.61800586 C 10.48698337 11.33568850 13.23143180 H 10.19236324 13.19414358 12.24344492 C 9.17380146 10.89960662 12.69983907 O 10.99994191 9.32587854 14.40661732 O 14.13627999 12.87483963 14.56349828 C 11.37128453 10.58091888 14.05480763 C 12.57881671 11.14517855 14.47120856 H 13.27588088 10.59738963 15.09933045 C 12.93416105 12.44510936 14.09038355 C 12.07794776 13.20352495 13.28079433 C 10.88036857 12.63180195 12.87317304 C 11.87718463 8.56204956 15.22874501 H 11.37350250 7.60200184 15.37646499 H 12.84830369 8.39340123 14.73755838 H 12.03883903 9.04389683 16.20572005 H 12.32857829 14.21426792 12.97043851 C 14.56149510 14.19131991 14.21328585 H 15.53613412 14.32356872 14.69262486 H 13.86274258 14.95356164 14.59074935 H 14.67268736 14.30167183 13.12370038 NAME = C12H11N3OS:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H11N3OS/c1-9(11-5-3-7-17-11)14-15-12(16)10-4-2-6-13-8-10/h2-8H,1H3,(H,15,16)/b14-9+ # SMILES : O=C(c1cccnc1)N/N=C(/c1cccs1)\C # Smarts: Unknown # Reference code: ITADEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.97379624 48.90857196 52.97654615 H 44.08355807 47.93140188 51.10744664 C 47.73502614 48.84701564 46.45458084 C 48.95038526 48.59474131 45.79698065 H 49.88241190 48.90419867 46.27376929 N 49.04563614 47.99178918 44.60840955 C 47.90137592 47.62627323 44.01048745 H 48.00320334 47.14317715 43.03580170 C 46.63877469 47.84332726 44.56326921 H 45.74158242 47.54493745 44.02192004 C 46.55439900 48.46258962 45.80813101 H 45.57785401 48.67581946 46.24623153 C 47.78819847 49.55133546 47.77750214 O 48.65432140 50.36266331 48.06030260 N 46.76663396 49.17350486 48.64500116 H 46.17078650 48.39102774 48.37294773 N 46.64679433 49.73514803 49.86662194 C 45.72032666 49.28285542 50.66132913 C 44.77955146 48.16222565 50.29740622 H 45.33381081 47.23824957 50.06886580 C 45.62215488 49.92358211 51.96011310 C 44.74739001 49.67245036 53.00712600 S 46.71403903 51.21216305 52.37501197 C 45.99585610 51.39643418 53.92297699 H 46.37601909 52.14967976 54.60589412 C 44.96128409 50.51305791 54.12625228 H 44.37743553 50.46868404 55.04285414 NAME = C16H17NO4S(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H17NO4S/c1-20-14-9-8-13(10-15(14)21-2)22-16(11-17(18)19)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3/t16-/m1/s1 # SMILES : COc1cc(ccc1OC)S[C@@H](c1ccccc1)CN(=O)=O # Smarts: Unknown # Reference code: ACAZUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.87466326 51.09775328 40.14694492 H 43.11654109 52.44649569 39.24424746 H 42.78545498 52.24969656 40.99433422 C 46.79479342 48.32212089 45.73166175 O 47.69186080 46.78971728 42.49076976 N 47.94873870 47.90872755 42.92799713 O 49.07642923 48.35372485 43.14083447 C 45.67481973 47.48758926 45.85681231 H 44.82940986 47.60427455 45.17767905 H 45.87310326 48.23746097 43.06993724 C 45.62708068 46.51363145 46.85263836 H 44.75007281 45.87245216 46.93932027 C 47.81700859 47.18258513 47.61652334 H 48.65928274 47.06450958 48.29797680 C 47.86265199 48.15934967 46.62200683 C 46.69809224 46.35766443 47.73479189 H 46.66074392 45.59349358 48.51089531 C 47.71687961 55.57746616 40.85608175 H 47.59895184 56.22743030 41.73744386 H 47.68675947 56.18802859 39.94865884 H 48.68474924 55.05485158 40.91273051 S 45.52040756 50.60841022 44.94285920 O 46.63399455 54.65909461 40.73574381 O 44.64617515 53.02723848 40.42260038 C 45.89548754 51.83243741 43.70735310 C 45.35927111 52.86946891 41.57054619 C 46.88018473 49.37873971 44.65751379 H 47.83243494 49.91414806 44.75324520 C 45.10078844 51.91073553 42.54816365 H 44.27938219 51.20784379 42.43104036 C 46.95196855 52.72478573 43.87914463 H 47.55902251 52.68345971 44.78226575 C 46.44874515 53.76596033 41.74257855 C 47.23053864 53.67857920 42.89546989 H 48.06186195 54.36444676 43.04284628 C 46.77880000 48.82593244 43.23614025 H 46.84439936 49.64028276 42.50290849 H 48.74029658 48.79936069 46.52452718 NAME = C8H10N2O3(2):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H10N2O3/c1-3-13-8(12)6(11)7-9-4-5-10(7)2/h4-5H,3H2,1-2H3 # SMILES : CCOC(=O)C(=O)c1nccn1C # Smarts: Unknown # Reference code: IVEZOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.69005112 26.87491273 30.14667702 C 29.96118531 27.11015507 27.29280110 H 29.72784766 27.12597453 26.22338412 H 29.47368316 26.25071478 27.76490019 H 31.04240829 27.01098203 27.43554828 N 29.48183425 28.35410265 27.88609947 N 28.99396658 29.94904515 29.39020166 O 28.99777417 28.28431785 32.39029739 O 31.00372454 29.31244695 32.04074141 C 28.87082312 29.37336810 27.21680978 H 28.69430598 29.32529891 26.14802828 C 28.57911985 30.34765096 28.16283069 C 29.53875325 28.74046202 29.21137172 C 30.13180370 27.95943311 30.28612027 C 29.95218756 28.55412132 31.69388498 H 32.22488983 31.54476405 32.82265270 C 30.95470386 29.88405487 33.38272610 H 30.90494034 29.05925931 34.10694307 H 30.02866059 30.46828182 33.47163471 C 32.19285595 30.73343675 33.56068814 H 32.19091801 31.18177263 34.56319767 H 33.10486657 30.13207723 33.45664948 NAME = C12H10N2(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H10N2/c1-2-4-11(5-3-1)6-7-12-10-13-8-9-14-12/h1-10H/b7-6+ # SMILES : c1ccc(cc1)/C=C/c1nccnc1 # Smarts: Unknown # Reference code: IXASUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 57.33236109 58.09054713 50.37499391 C 58.36614362 53.53252722 48.10650609 H 58.18627405 52.65658275 47.48363971 C 57.38732599 54.52585910 48.22228345 H 56.44291074 54.42282189 47.68767248 C 57.61048900 55.64539203 49.01511214 H 56.83357384 56.40608434 49.08975487 N 58.10600051 61.23808651 52.68082565 C 58.70805288 59.12199264 51.68547928 C 57.81711835 60.19553000 51.90108778 H 56.83556183 60.19910484 51.41819723 C 59.12086401 56.95115626 50.56471430 H 60.10181217 56.94582267 51.04759660 C 58.82299784 55.80455092 49.71757209 C 59.79614196 54.79398876 49.58809152 H 60.73977266 54.90167704 50.12492941 C 59.57262852 53.67199793 48.79369542 H 60.34186970 52.90429331 48.71045061 N 59.92090801 59.11970217 52.28350112 C 59.31188657 61.21846643 53.26479960 H 59.56984531 62.06244137 53.90792078 C 60.20651656 60.16222479 53.06161755 H 61.18682455 60.16180839 53.54600156 NAME = C14H14ClNO3S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H14ClNO3S/c1-9-8-12(10(2)13(15)14(9)17)16-20(18,19)11-6-4-3-5-7-11/h3-8,16-17H,1-2H3 # SMILES : Cc1c(cc(c(c1Cl)O)C)NS(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: KEKDUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.06887006 36.13471069 34.38462298 H 17.29573424 35.81520693 34.89180581 H 20.02934931 36.34593513 32.38338825 S 16.71558147 42.25852817 32.39559507 N 16.55434492 40.75399364 31.63507862 H 16.95975559 40.82167226 30.70140828 O 16.47111637 43.22542645 31.34622563 O 15.92350959 42.20988577 33.60385424 C 16.90683538 39.55833539 32.34283177 C 15.93829487 38.90497772 33.12889262 C 16.37481024 37.76147134 33.81091599 C 17.67788582 37.25054578 33.71434993 C 18.62131014 37.90107268 32.90069156 C 18.20939446 39.05304573 32.23878224 H 18.93469723 39.59537033 31.62997321 C 14.51915639 39.37953268 33.21870674 H 14.30151474 40.08644539 32.41314294 H 13.82232562 38.53383965 33.16052703 H 14.33341574 39.89918279 34.16901337 C 20.02051764 37.36713348 32.79024575 H 20.62785476 38.00546724 32.13819566 H 20.50676720 37.31525489 33.77474151 C 18.43367929 42.35527481 32.87614951 C 19.36607184 42.88426102 31.97991954 H 19.02647540 43.30725904 31.03543377 C 20.71699261 42.87907600 32.32511851 H 21.45146327 43.30026689 31.63907335 C 20.18466545 41.81982391 34.43750294 C 18.82999284 41.82375307 34.10611126 H 18.08096391 41.42514660 34.78761299 C 21.12627127 42.34288334 33.54900098 H 22.18350744 42.33942436 33.81357153 H 20.50431608 41.40711297 35.39393617 NAME = C11H14N2O(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 # SMILES : NCCc1c[nH]c2c1cc(OC)cc2 # Smarts: Unknown # Reference code: MXTRYP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.76680805 18.75586450 20.80824648 H 22.35360427 18.16138797 20.08823393 C 23.90943445 22.66770078 17.21656339 H 24.77052939 24.47577870 16.76263332 H 23.58600567 22.47900050 16.18159733 H 24.93996760 20.75950831 17.27629656 H 25.97259163 22.11668920 16.82547790 C 26.70360185 22.68032239 19.38757942 C 25.16741188 21.81303359 17.51349825 C 25.64059343 21.92907610 18.92748148 C 25.03774143 21.33338439 20.09085291 C 23.93559620 20.47206572 20.26946428 C 23.61688844 20.06295545 21.56156400 C 24.37490280 20.49740865 22.67520597 C 25.46121651 21.34318859 22.51754288 C 25.78558331 21.75674117 21.22160883 H 24.37403932 24.31362762 18.33943218 H 27.41757406 23.27669232 18.82876897 H 21.27419145 19.58509162 20.27365216 H 23.08587754 22.33441458 17.86613213 H 23.35684188 20.14032646 19.41007939 H 24.07880539 20.14614713 23.66240524 H 26.03850056 21.66985764 23.38282426 N 24.05138701 24.11234614 17.39073060 N 26.79469069 22.57920821 20.76118169 O 22.57253456 19.22753896 21.87813945 H 27.50121027 23.01795777 21.33420930 NAME = C16H10N2:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C16H10N2/c1-3-11-5-7-14-13(15(11)17-9-1)8-6-12-4-2-10-18-16(12)14/h1-10H # SMILES : c1ccc2c(n1)c1ccc3c(c1cc2)nccc3 # Smarts: Unknown # Reference code: JALTOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 23.82551642 17.22609159 23.56276863 C 25.66434777 19.20694952 22.76153478 C 24.37757421 18.00446009 24.52822979 C 25.32195709 19.02421913 24.13306404 H 22.53649056 15.68584609 23.12538797 H 25.18962366 18.55311242 22.03257971 C 23.12937325 16.84025037 26.25722410 C 22.57599114 16.05677284 25.26620730 C 24.67098040 18.69756428 26.87701669 C 24.05646994 17.84776007 25.91100836 H 22.86296331 16.69498276 27.30553631 H 21.85783703 15.27072376 25.49697795 H 24.41494101 18.56497725 27.92961921 C 28.09901489 22.02774963 23.00145609 C 28.65239699 22.81122716 23.99247289 C 26.55740774 20.17043572 22.38166349 C 27.17191819 21.02023993 23.34767183 H 28.36542482 22.17301724 21.95314388 H 29.37055111 23.59727624 23.76170224 H 26.81344713 20.30302275 21.32906098 C 28.26790714 22.57492759 25.32863109 N 27.40287170 21.64190841 25.69591156 C 25.56404036 19.66105048 26.49714540 C 26.85081392 20.86353991 24.73045040 C 25.90643104 19.84378087 25.12561615 H 28.69189757 23.18215391 26.13329222 H 26.03876447 20.31488758 27.22610048 NAME = C3H16N6PS:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C3H16N6PS/c1-7(4)10(11,8(2)5)9(3)6/h10H,4-6H2,1-3H3 # SMILES : CN(P(N(N)C)(N(N)C)[S])N # Smarts: Unknown # Reference code: JAQMOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 3.22078215 12.08249498 13.50204268 N 6.16951821 12.54485142 13.50308323 N 4.29306019 14.86848164 13.50292499 H 3.91014045 11.67442206 12.85819145 H 6.17814882 13.34504475 12.85816533 H 3.59549303 14.47533506 12.85862127 H 2.33154523 11.58860132 13.39795697 H 7.04216993 12.02202676 13.40002323 H 4.30928173 15.88558860 13.39942770 P 4.56071780 13.16526809 15.50334136 S 4.56059084 13.16488890 17.44487064 N 3.66655065 11.88779927 14.83846098 N 6.11433213 13.02991474 14.83882949 N 3.90141471 14.57867352 14.83906623 C 3.97446419 10.51522834 15.22547069 C 7.14788993 13.98452495 15.22485510 C 2.55848052 14.99738632 15.22606841 H 8.13623537 13.50577075 15.15065247 H 4.31379598 10.50986357 16.26823372 H 6.98251105 14.28198002 16.26730034 H 2.38432160 14.70597401 16.26879242 H 4.76003914 10.07537764 14.58517951 H 7.13494859 14.88405776 14.58357432 H 1.78506355 14.53658825 14.58570084 H 2.47947206 16.09270436 15.15145909 NAME = C5H3ClN4S:GW5000.v0 # Number of atoms: 14 # Common name: Unknown # InChI=1S/C5H3ClN4S/c6-5-10-4-2(11-5)3(7)8-1-9-4/h1H,(H2,7,8,9) # SMILES : Nc1nc[n]c2=N[C](Sc12)Cl # Smarts: Unknown # Reference code: JATCOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 58.38514436 55.24337310 51.32726944 Cl 56.75960521 54.71050987 51.26761895 N 59.01126049 55.51959217 52.42064617 N 62.79978765 56.67660828 51.35318839 C 61.93323654 56.32703355 50.39016913 C 60.62914233 55.93485500 50.75660232 N 62.36195801 56.40945340 49.09851797 H 61.86023685 55.93266569 48.36157229 H 63.35606357 56.55596969 48.96791828 N 61.17695883 56.27492084 53.08882341 C 62.37350792 56.63431280 52.62608560 C 60.30356564 55.92216045 52.13212092 H 63.11140502 56.93032041 53.37521978 NAME = C8H16O5:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C8H16O5/c1-4-5(9)8(2,11)6(10)7(12-3)13-4/h4-7,9-11H,1-3H3/t4-,5-,6-,7+,8+/m0/s1 # SMILES : CO[C@@H]1O[C@@H](C)[C@@H]([C@@]([C@H]1O)(C)O)O # Smarts: Unknown # Reference code: JECRIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.26593565 30.67136504 16.72778659 O 19.09014982 31.57632014 16.43728821 H 18.08322852 31.44870035 18.84377292 H 16.44073720 31.88754184 18.28006248 H 20.88430550 29.99609403 17.50370840 H 21.19707676 30.15968970 15.75837238 C 18.16176703 32.64066039 16.42745790 C 18.54680192 33.78263270 15.46943555 C 20.03667145 34.20061156 15.60795871 C 20.91757135 32.93483457 15.62651148 O 17.95689196 33.20997181 17.70875711 C 17.40172812 32.28954376 18.64523458 O 18.26868106 33.32267005 14.15404250 O 20.43055805 34.88588715 14.38090288 C 20.26050945 35.12153327 16.80206824 H 18.84824288 33.84940640 13.57211743 H 20.24117360 35.83094873 14.49767870 H 17.22985215 32.17468342 16.06218657 H 17.90842387 34.65219352 15.71920413 H 19.88304596 34.67090004 17.72716450 H 19.70633562 36.06162320 16.65874758 H 21.32638541 35.34548333 16.92405421 H 20.78740741 32.43192430 14.65121020 H 20.51621104 32.44392353 17.69603163 H 17.23113771 32.84929748 19.57110329 H 22.31901966 30.89221875 16.93481080 O 22.29342602 33.24342618 15.84324789 H 22.54905199 33.85544502 15.13397724 NAME = C12H10O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H10O2/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-7,14H,1H3 # SMILES : CC(=O)c1ccc2c(c1O)cccc2 # Smarts: Unknown # Reference code: JEDZIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.24625416 41.92406115 31.92782562 C 31.76456767 43.14893003 31.50852097 C 31.68538852 44.23274728 32.40858288 H 31.30368542 45.19440582 32.06682406 H 31.44298388 43.28079024 30.47524823 C 33.17103879 40.47409979 33.72358026 C 32.66989837 41.72778274 33.26398711 H 33.22922602 39.64067243 33.02357454 C 33.50672109 41.39350557 35.96041121 C 33.57220781 40.31966229 35.02268187 C 33.92829136 41.25222917 37.34722730 C 34.46311710 39.93752768 37.86052744 H 33.95169339 39.35356663 35.35280966 H 35.35826840 39.62912879 37.30237039 H 34.71795031 40.05029654 38.91825222 H 33.71845935 39.13677516 37.74998745 C 32.09054668 44.07523468 33.71926647 C 32.58678207 42.83020063 34.16952198 H 32.03567930 44.90167642 34.42560056 O 32.92873377 43.68270504 36.35644482 O 33.85583766 42.21981260 38.14361065 C 33.01230699 42.64736611 35.52654421 H 33.28230364 43.31902040 37.25130456 NAME = C10H16N4O4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H16N4O4/c1-12-7-8(13(2)10(12)18)14(9(17)11-7)5-3-4-6(15)16/h7-8H,3-5H2,1-2H3,(H,11,17)(H,15,16)/t7-,8-/m0/s1 # SMILES : OC(=O)CCCN1C(=O)N[C@@H]2[C@H]1N(C)C(=O)N2C # Smarts: Unknown # Reference code: AZIDES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 115, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.59587489 21.50226439 13.58529104 H 14.95685321 19.80143202 13.18843330 O 17.94571718 17.26539884 16.18153058 C 18.46860543 20.68833093 15.42989889 H 19.50503417 20.98107154 15.19293092 N 18.44353828 19.53816183 16.32868390 C 18.00283898 18.38447445 15.69546832 N 17.67957688 18.73490055 14.38563151 H 17.04859010 18.12768578 13.87652086 C 17.66992823 20.16690351 14.19466029 H 18.13622926 20.43260494 13.22985493 N 16.38747440 20.82923383 14.34344939 C 19.21779747 19.45751942 17.55322554 H 19.02096740 20.35455013 18.15399676 H 18.82555285 18.59360153 18.10758061 C 20.72797240 19.28772653 17.32316825 H 20.91036061 18.29981434 16.87855687 H 15.80731813 21.12083755 12.32573952 O 15.58838617 22.72228628 15.45335263 C 16.45987310 21.89067251 15.24424707 N 17.70921854 21.84187765 15.84178767 C 18.07258098 22.71475082 16.93688307 H 19.15946083 22.86525551 16.94675289 H 17.76684209 22.31441139 17.91689397 H 17.56890291 23.67695385 16.79162906 H 21.08595424 20.04088497 16.60686496 C 21.53007974 19.42469917 18.61496832 H 22.56715326 19.08259374 18.47056214 O 22.11597982 20.90180248 20.38344230 H 21.12725237 18.79292185 19.42116642 C 21.61395445 20.84963002 19.11885850 O 21.30251614 21.84741152 18.49935582 H 22.16296376 21.84942145 20.61720106 NAME = C7H14N2O2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C7H14N2O2/c1-4(2)6(7(8)11)9-5(3)10/h4,6H,1-3H3,(H2,8,11)(H,9,10)/t6-/m0/s1 # SMILES : CC(=O)N[C@H](C(=O)N)C(C)C # Smarts: Unknown # Reference code: JEXNAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.98392510 24.20265448 31.04306981 O 20.68513153 27.60688912 30.37137026 N 21.55800800 25.53480900 30.76219554 C 22.50471369 25.96453967 31.77598653 C 23.86931083 25.37844340 31.38071415 C 20.74977016 26.41140938 30.08938550 C 19.91786489 25.79751572 28.97894567 C 22.09474805 25.51049390 33.20459178 C 23.14096421 25.91965049 34.24719479 C 20.71125664 26.05789337 33.56760731 H 21.67934781 24.58601858 30.42009832 H 22.51358438 27.06490888 31.73787610 H 20.07812609 24.72004687 28.85042292 H 18.85721448 25.97844837 29.19278660 H 22.04518971 24.40859341 33.17912636 H 23.27672683 27.01238333 34.26585863 H 22.81748930 25.61499235 35.25122039 H 24.11969833 25.45906801 34.06105169 H 20.71437223 27.15688842 33.59492347 H 20.40432842 25.69337088 34.55731377 H 19.94867069 25.74753452 32.84317227 N 24.92199515 26.23825540 31.43411436 H 24.80561052 27.20954180 31.68846201 H 25.84664851 25.89599205 31.20010817 NAME = C7H8ClN3S:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12) # SMILES : NNC(=S)Nc1cccc(c1)Cl # Smarts: Unknown # Reference code: JIBHAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 97, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 49.58800912 58.62582246 59.20213265 N 48.45041872 59.04112970 58.49010188 H 50.08846643 58.81354284 54.72629080 H 49.74640024 58.72689380 56.92533516 H 49.65609193 58.75502295 60.20958142 H 48.19258008 60.00142328 58.72938767 H 47.66573484 58.42213754 58.69480839 S 52.16139144 58.25110098 59.53022974 Cl 55.50349876 57.61584836 55.49466068 C 51.63835140 58.39884494 56.17959981 C 52.99438283 58.09763782 56.36915700 C 53.81800250 57.98978749 55.25067012 C 53.34515994 58.16776259 53.95158044 C 51.99194452 58.46444675 53.78018127 C 51.14392432 58.58037324 54.87477961 C 50.81461190 58.47976484 58.57330553 H 53.38483790 57.95539387 57.37300125 H 54.01806992 58.07572748 53.10209086 H 51.59594466 58.60798999 52.77528372 NAME = C9H4Cl3NO5:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C9H4Cl3NO5/c10-9(11,12)8-17-6-2-1-4(13(15)16)3-5(6)7(14)18-8/h1-3,8H/t8-/m1/s1 # SMILES : O=C1O[C@@H](Oc2c1cc(cc2)N(=O)=O)C(Cl)(Cl)Cl # Smarts: Unknown # Reference code: JIFRUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 139, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.72893808 27.46958916 35.88359381 C 30.14481385 27.01054451 34.67240026 O 28.74359353 27.17068421 34.65114102 C 28.27166303 28.45881163 34.88892703 C 28.90448068 30.65141912 35.90971537 H 27.99732516 31.09840280 35.50861227 C 29.75025233 31.37587504 36.73522737 C 30.39227588 28.75728981 36.16520708 C 29.22254943 29.32168893 35.62171278 N 29.42647369 32.78688745 37.03741239 O 30.18257209 33.38844177 37.80336086 O 28.42599780 33.26694054 36.50434897 O 27.14544679 28.74204210 34.57510640 C 30.47109870 25.50400842 34.51725743 Cl 29.77068561 24.57097705 35.85365659 H 30.60410154 27.55209134 33.82585254 C 30.89461103 30.80641629 37.30658106 H 31.51790258 31.41609170 37.95686666 C 31.21809770 29.48799441 37.02533197 H 32.10599706 29.01700501 37.44249020 Cl 32.24933527 25.32549390 34.50203288 NAME = C6H9NO4:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H9NO4/c8-2-1-11-6-3(4(2)9)5(10)7-6/h2-4,6,8-9H,1H2,(H,7,10)/t2-,3-,4-,6-/m1/s1 # SMILES : O[C@@H]1CO[C@@H]2[C@H]([C@@H]1O)C(=O)N2 # Smarts: Unknown # Reference code: JIJXOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.08296997 40.14983909 22.05511756 H 25.85396199 38.20827369 21.32820017 C 29.53307163 37.42596920 20.69975147 C 28.78474892 37.12602071 22.04547278 C 27.47104921 39.24192757 21.55359418 C 28.65255041 39.65994872 20.68897165 N 30.78483071 37.44329330 21.48823711 O 29.22398878 38.56565166 19.96248478 H 31.75671986 37.39999895 21.18735010 H 29.50268836 36.59770225 19.97925119 H 28.21101777 36.19227721 22.03137875 H 29.41050491 40.15704399 21.32079235 H 28.32360992 40.36685559 19.91881217 C 27.94239326 38.27129566 22.63860488 C 30.19782162 37.00254775 22.65768577 O 30.64463078 36.66432756 23.73256028 O 26.76406242 37.80165711 23.30318127 H 28.56134601 38.84566775 23.35034629 H 27.03234945 37.23095234 24.03972966 NAME = C16H13ClO3S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H13ClO3S/c1-10-6-7-15-14(8-10)16(11(2)20-15)21(18,19)13-5-3-4-12(17)9-13/h3-9H,1-2H3 # SMILES : Clc1cccc(c1)S(=O)(=O)c1c(C)oc2c1cc(C)cc2 # Smarts: Unknown # Reference code: AZOSAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 19.31663614 13.75404442 18.67433924 O 20.33364217 14.01090892 16.37383658 C 20.48988967 16.01198897 18.02654731 C 21.11224716 16.94010081 17.10735176 C 21.67997155 16.87174374 15.82746128 H 21.69820870 15.92715642 15.28599774 C 20.12667575 16.72383332 19.14739763 H 22.78473284 16.98724906 13.45212503 C 19.49445436 16.36344807 20.43530660 H 19.11028807 15.34086763 20.39494328 H 18.66713771 17.05064206 20.65817299 C 21.93562471 13.69759304 18.43724385 C 22.02345663 13.33560676 19.78205815 H 21.14175048 13.35622566 20.41897206 H 20.22171938 16.44574993 21.25713242 O 20.46389040 18.04437006 19.00123867 C 22.19241142 18.03475530 15.24934444 C 22.12616811 19.25684924 15.95534628 H 22.52854454 20.15663569 15.48828021 C 21.55878089 19.35354422 17.22408421 H 21.50364228 20.29804152 17.76240085 C 21.06565231 18.17700899 17.76730811 C 22.80686471 17.99931804 13.87335296 H 22.27060936 18.66276428 13.17975153 H 23.85426237 18.33330786 13.89418958 C 23.04440853 13.65360585 17.59101546 H 22.93893063 13.92487213 16.54276147 C 24.27111865 13.24269988 18.11181727 H 25.14777274 13.19805530 17.46640177 C 24.38863457 12.88185655 19.45429353 H 25.34373491 12.55996124 19.86494054 C 23.26067862 12.92887124 20.27701431 Cl 23.39940920 12.46718767 21.94888591 NAME = C14H15N3O2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H15N3O2/c1-15-12(18)9-8-11-13(15)14(19)17(16(11)2)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 # SMILES : O=C1CCc2c(N1C)c(=O)n(n2C)c1ccccc1 # Smarts: Unknown # Reference code: AZOTIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.89006822 37.71783366 37.65572809 H 12.06501431 37.95538557 36.96493395 H 13.05824462 36.63602013 37.66586845 H 13.80829745 38.20883441 37.31620188 N 11.45991650 37.58652691 39.59745703 C 10.68755895 38.55722108 40.29920612 C 11.35770780 39.81438685 39.98648045 C 12.45124109 39.54481663 39.22212985 N 12.60200882 38.17793215 39.02067954 C 11.49132360 36.20892959 39.91712767 C 10.28392346 35.50343961 40.00846044 H 9.34452690 36.02354011 39.84046796 C 10.30526058 34.14825322 40.33040871 H 9.36350872 33.60542042 40.40806523 C 11.51527406 33.48335704 40.54038037 H 11.52334515 32.42091798 40.78124594 O 9.72597810 38.29588749 41.01798838 N 11.02095520 41.10339153 40.41729408 C 11.90960845 42.14734094 40.22909973 C 9.68062715 41.40181035 40.92597966 H 9.76155364 42.20113814 41.66808103 H 9.26326495 40.49424751 41.37015885 H 9.02418392 41.74921715 40.11460788 O 11.61295768 43.30855196 40.49220962 C 12.71434223 34.19074689 40.44264453 H 13.66443684 33.68512262 40.61485830 C 12.70882734 35.55229017 40.14421742 H 13.63923489 36.11657150 40.10299880 C 13.30816209 41.76259606 39.73762699 H 13.88451673 41.47327608 40.63203838 H 13.76297667 42.67667422 39.34256022 C 13.35448517 40.61350540 38.71553120 H 14.38526888 40.25380008 38.59217185 NAME = C10H16O3(3):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H16O3/c11-9-7-10(12)5-2-1-3-8(10)4-6-13-9/h8,12H,1-7H2/t8-,10+/m0/s1 # SMILES : O=C1OCC[C@H]2[C@@](C1)(O)CCCC2 # Smarts: Unknown # Reference code: JOCCOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 79, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.80652887 23.21565150 24.76449002 H 11.55672149 22.52013850 26.32048088 H 12.03493557 22.29618442 23.89536635 H 14.03919691 22.31253569 25.35541056 H 14.41412027 23.15175248 23.84998149 O 11.62635098 25.84389196 25.66841708 C 11.82351323 24.66310924 26.47013751 C 11.45269360 23.40089679 25.66372362 C 14.19204845 24.46070783 25.56759077 H 10.67468187 26.02891439 25.61518184 H 10.38635262 23.46050867 25.39289228 H 12.10970318 24.05134893 23.71608303 H 15.25120404 24.41038318 25.86402241 H 14.08377583 25.35792476 24.93838888 O 11.83659871 26.69595629 28.94117897 O 9.75207564 26.76045395 28.19888779 C 10.78103111 26.12718744 28.30388477 C 10.93460274 24.72525933 27.73910303 C 13.79386574 25.83590244 27.65453388 C 13.11650884 26.02177114 29.00663404 C 13.32914711 24.63017707 26.82810281 H 9.91694736 24.39962753 27.48873182 H 11.32381682 24.02925315 28.49727465 H 13.67724360 26.76242809 27.07299688 H 14.87300318 25.72004434 27.84477963 H 13.71227329 26.68866298 29.64045336 H 13.00671589 25.06487192 29.54428567 H 13.46525426 23.72570323 27.45010548 NAME = C13H8O5:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H8O5/c1-6-5-8-10(17-12(6)15)7-3-2-4-9(14)11(7)18-13(8)16/h2-5,14H,1H3 # SMILES : O=c1oc2c(cc1C)c(=O)oc1c2cccc1O # Smarts: Unknown # Reference code: JOHWEJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.49720013 29.57903677 29.09832372 C 19.99513818 29.16244050 23.39562012 C 20.25092759 29.65260844 24.78613258 C 21.17554618 29.10689860 25.62773000 C 19.44688563 30.78111542 25.23511816 C 21.37880309 29.61379661 26.94560160 C 20.61529515 30.68470491 27.37140962 C 22.37491873 29.00658773 27.81848810 H 20.64608257 28.31489868 23.15379223 H 20.16399399 29.96260740 22.66118937 H 18.94730117 28.85269678 23.27628793 H 21.78799846 28.26168459 25.31132617 O 22.90852155 30.50489885 31.59329206 C 21.73101734 30.64011072 29.50094364 H 23.31354211 29.77951683 31.08269996 O 18.59491143 31.37259086 24.61910935 O 19.69789689 31.24549227 26.57045724 C 20.76449819 31.24742641 28.68458639 C 20.02264685 32.33554247 29.18376753 H 19.27417402 32.80475681 28.54947106 C 21.97198031 31.09735891 30.80745957 C 20.26343086 32.78457076 30.47414000 C 21.22952361 32.17446178 31.28556476 H 19.69483192 33.62533096 30.86865043 H 21.41828511 32.52691114 32.29866047 NAME = C11H11NO3(3):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H11NO3/c1-11(2)6-8(15-10(11)14)7-4-3-5-9(13)12-7/h3-6H,1-2H3,(H,12,13) # SMILES : O=C1OC(=CC1(C)C)c1cccc(=O)[nH]1 # Smarts: Unknown # Reference code: JUKZIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.20698706 13.44264651 19.27548839 H 13.32902663 14.82314901 19.14583823 N 11.98184669 12.04702193 24.68185697 C 11.89640896 11.24997886 25.84625006 C 12.35679323 14.64198605 21.08638009 C 12.00417185 13.61218913 22.12039544 C 12.74785359 13.81536409 23.22391626 C 11.17521461 15.57018071 20.73558236 C 12.96730818 14.02743595 19.80964739 H 11.35286133 11.75533365 23.93808803 H 11.25909628 12.83551712 21.97274422 H 10.39616650 15.00182500 20.21075804 H 10.73287365 16.01070205 21.63766536 H 11.51751984 16.38298866 20.08226259 C 12.80001962 11.67871115 26.89628157 C 13.63255663 12.75276663 26.72795745 C 13.65311039 13.49831915 25.52135634 C 12.80929427 13.12327791 24.49949678 O 13.61664279 14.90070616 23.09751879 C 13.43453807 15.45008668 21.82660370 O 14.06573763 16.40218286 21.46037073 H 12.77836928 11.10180840 27.81827311 H 14.30011077 13.04867788 27.53834093 H 14.31189540 14.34977730 25.38538403 H 13.80781171 13.36428364 20.04903323 NAME = C8H15NO3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C8H15NO3/c10-6-4-9-3-1-2-5(9)7(11)8(6)12/h5-8,10-12H,1-4H2/t5-,6+,7-,8-/m0/s1 # SMILES : O[C@@H]1CN2CCC[C@H]2[C@@H]([C@H]1O)O # Smarts: Unknown # Reference code: JULGIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.30347898 40.47560832 33.07735922 C 40.70586241 40.43236485 33.71503414 C 39.87552474 42.54051485 34.23473454 N 40.62070516 41.41031557 34.79405636 H 38.38971389 42.45464604 32.63279755 H 37.86362050 41.73663441 34.16000324 H 39.36128254 40.35550462 31.98885462 H 38.67574953 39.66285245 33.46212796 H 40.97662383 39.44277803 34.10914197 H 38.82638132 42.96447985 36.06243134 H 40.50176931 43.10859835 33.50593410 C 40.74625663 43.93530579 36.10639960 C 39.49031217 43.49816834 35.35510482 O 38.81406292 44.62057502 34.79137164 H 38.74541689 45.28105411 35.50088935 O 40.32777111 44.77700653 37.18451056 H 41.13088783 45.01153471 37.67815517 C 41.86700326 41.79481841 35.42636468 C 41.55475335 42.73706556 36.59604100 H 41.48061775 40.71909855 32.96880666 H 42.37859238 40.89377565 35.79831535 H 42.56657239 42.30635408 34.72604594 O 42.74171841 43.28149952 37.19805856 H 40.95791174 42.19582658 37.35022009 H 43.13377143 42.60489172 37.76972480 H 41.38361378 44.51193345 35.40678421 NAME = C14H12O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2 # SMILES : O=C(c1ccccc1)Cc1ccccc1 # Smarts: Unknown # Reference code: JULJEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 47.09658194 41.86292345 47.55294030 C 48.15634659 42.13856871 52.61561477 C 47.46323244 41.33417473 51.70966602 C 47.69869407 41.46084181 50.34099278 H 47.97153449 42.03878340 53.68529177 H 46.73695033 40.60582983 52.07001973 H 47.14850362 40.82465565 49.64894710 H 47.05202616 43.49898299 45.67828975 H 47.67808295 43.95566301 43.32537872 O 49.75372599 43.40762508 48.03579808 C 48.17551297 41.70457807 47.39526785 C 48.54312461 41.96578612 45.96116172 C 48.21833136 43.19660072 43.89135180 C 49.26045904 42.48671122 43.29286652 C 49.94503575 41.51752214 44.02774493 C 49.58758498 41.26121299 45.35133576 H 48.36313903 40.65083560 47.65674431 H 49.53727180 42.68718645 42.25794046 H 50.76072540 40.95846430 43.56896658 H 50.13025370 40.50513614 45.92139661 C 49.32235277 43.19824369 50.78428530 C 49.08731745 43.07180537 52.14921082 C 48.63143994 42.39480316 49.86291530 C 48.93274674 42.58244045 48.40334038 H 50.04268784 43.91798733 50.39699772 H 49.62941066 43.70074407 52.85538941 NAME = C10H9NO3(2):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C10H9NO3/c11-7(12)9-1-4-2(9)6-3(9)5(1)10(4,6)8(13)14/h1-6H,(H2,11,12)(H,13,14)/t1-,2+,3-,4-,5+,6-,9-,10- # SMILES : NC(=O)[C@]12[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@]42C(=O)O # Smarts: Unknown # Reference code: JUNQIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.27569345 27.26246602 23.92779410 C 17.12413913 27.98722366 24.08512560 H 18.08648531 26.61593270 23.22032461 H 18.22667480 27.90658584 26.96714713 C 17.28331383 29.04149036 25.11262521 C 18.18981890 30.32888887 24.92420935 H 15.08778277 29.84511300 25.41019021 H 16.69318476 32.16591667 25.09550223 H 18.76681359 30.54093559 24.02006026 O 16.63980399 32.70306452 28.32092334 N 18.90747708 32.48373417 28.41182081 C 16.13940798 29.93548297 25.69083542 C 17.03057569 31.20802242 25.49896758 C 17.62769792 31.02835228 26.94996039 C 16.72808258 29.74586746 27.13014930 C 17.88802611 28.86212776 26.55828216 C 18.78064562 30.13208255 26.35898027 C 17.66668809 32.13935049 27.95018742 H 18.98491861 33.23315583 29.08877440 H 19.74363066 32.00673859 28.10472888 H 16.14565780 29.53466861 28.03041409 H 19.84555091 30.19332372 26.60958243 NAME = C9H12N2O2S2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H12N2O2S2/c1-6(14-3)11-8(15-4)7(5-10)9(12)13-2/h1-4H3/b8-7-,11-6+ # SMILES : CS/C(=C(\C(=O)OC)/C#N)/N=C(/SC)\C # Smarts: Unknown # Reference code: JURLIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.11762925 14.83659872 21.87866433 H 22.04893432 14.97311302 23.31462001 H 21.73105789 13.72216583 22.08169869 C 25.48559300 17.71414621 22.49173033 H 24.82011244 17.17617735 21.80853144 H 26.42836481 17.16802163 22.60253913 C 24.50317303 16.27700831 24.62943373 C 24.00039323 16.14404207 26.04038610 H 23.38250940 15.24347606 26.14402302 H 23.42099444 17.02426069 26.34302332 H 24.85983429 16.04960150 26.72003262 N 24.78420733 15.30444501 23.83747373 C 24.76448962 13.97658153 24.15640038 S 23.49784639 12.99731485 23.44074097 C 25.77451832 13.40319379 24.92931148 C 26.76646699 14.24874307 25.48417437 N 27.55604622 14.97853541 25.94093742 C 25.82684955 11.95901443 25.15129389 O 25.01475786 11.16247518 24.69657153 O 26.88091570 11.60041258 25.92759052 C 26.99240464 10.18969738 26.18987493 H 27.11733220 9.62982210 25.25447072 H 26.10027246 9.81962391 26.71069045 H 27.87813048 10.08375365 26.82196316 S 24.70340761 17.93093233 24.10497811 H 25.67678535 18.72359124 22.11121500 NAME = C7H14N2O3S:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C7H14N2O3S/c1-7(2)6(10)8-4-3-5-9-13(7,11)12/h9H,3-5H2,1-2H3,(H,8,10) # SMILES : O=C1NCCCNS(=O)(=O)C1(C)C # Smarts: Unknown # Reference code: JURRET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 9.89953066 28.76028398 22.02976479 H 8.94003752 28.58646416 21.74023857 O 11.77123580 28.58819640 20.28273747 S 10.90760902 27.77993918 21.11972963 O 13.53723505 28.69312170 23.05934854 N 11.63567355 28.46120419 24.30963448 C 11.99496334 26.93526969 22.40449704 C 12.49545556 28.09608640 23.29718037 C 11.46953013 29.88089361 24.61347963 C 10.27116677 30.46756992 23.84635631 C 10.25304573 30.16133115 22.33935199 C 11.14710370 25.88151201 23.12495291 C 13.15545584 26.30148597 21.63823527 H 10.76813393 27.93436347 24.33139897 H 12.40637997 30.37157232 24.32075190 H 11.34121655 30.02712402 25.69524318 H 10.27789274 31.56066173 23.97816066 H 9.32771096 30.11172379 24.29173621 H 9.52877071 30.82095137 21.84128969 H 11.22896429 30.37493273 21.88114456 H 10.91626762 25.05792712 22.44030400 H 10.18528531 26.26685130 23.48955499 H 11.70792342 25.47820043 23.97902332 H 13.78603467 27.06861189 21.18150337 H 12.78442483 25.61943805 20.86323552 H 13.77027820 25.72325515 22.34143086 NAME = C16H11BrN2O:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H11BrN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H # SMILES : O=Cc1cn(nc1c1ccc(cc1)Br)c1ccccc1 # Smarts: Unknown # Reference code: AZUGIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.24937517 38.22024955 39.23234131 C 32.15826816 37.53555977 41.27832277 H 33.14770915 37.08045152 41.25789178 C 31.38336402 37.47722400 42.43783785 H 31.76096930 36.96953852 43.32473708 C 30.11398612 38.05105538 42.46911730 H 29.50424999 37.97132694 43.36748656 Br 22.59988393 41.80785266 36.08076568 C 26.06162702 41.04465150 38.26048347 H 27.13525564 41.15146305 38.11311397 C 25.18305703 41.42172301 37.24929920 H 25.56023235 41.82305130 36.31063662 C 23.81000191 41.28680382 37.45627229 O 25.42634139 40.89970100 43.99943683 N 28.34140073 39.31103143 41.35108876 N 27.69748327 39.56848413 40.17773438 C 29.62505234 38.70142474 41.33114612 C 30.39041424 38.75987810 40.16239162 H 29.98197650 39.25983217 39.28779798 C 25.58688126 40.53397752 39.47980478 C 23.30947195 40.77315337 38.65119116 H 22.23706009 40.65663409 38.79417925 C 24.20054798 40.39720112 39.65447014 H 23.80661337 39.96128166 40.57186336 C 27.62131800 39.70298172 42.42777403 H 27.98527101 39.62805714 43.44484838 C 26.43509313 40.25031122 41.95084551 C 26.53763032 40.13546789 40.52455284 C 25.42405953 40.90599000 42.77566190 H 24.63027081 41.45388960 42.21474530 NAME = C10H9BrN4:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H9BrN4/c11-7-3-1-5-9(13-7)15-10-6-2-4-8(12)14-10/h1-6H,(H3,12,13,14,15) # SMILES : Nc1cccc(n1)Nc1cccc(n1)Br # Smarts: Unknown # Reference code: KAGGUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.97382679 45.32852248 55.17164332 C 17.31132765 42.42215648 54.29649013 H 16.81321266 42.15717077 53.36969160 C 17.07606038 43.64438451 54.94454858 C 15.73962934 44.92909442 53.20907543 C 16.18297603 44.34992685 52.00480509 H 16.99798469 43.63316168 51.98887437 C 15.58188524 44.76242445 50.82066703 H 15.91022685 44.33315538 49.87385386 Br 12.90698057 47.62546476 52.17602368 N 14.78373606 45.88481246 53.22378341 C 14.57646902 45.72964905 50.82965801 H 14.08633022 46.07179811 49.92294720 C 14.24815467 46.25105548 52.08152483 N 17.60953702 43.95225606 56.13903800 C 18.74212710 41.82243782 56.15357033 H 19.40412285 41.12188164 56.66037869 C 18.16652275 41.51871351 54.92909891 H 18.37123467 40.55682407 54.45854905 N 18.87033588 43.41505521 57.98999384 H 18.77876938 44.39756853 58.22148297 H 19.70516450 42.95963589 58.33507338 C 18.41325532 43.06389057 56.73751705 NAME = C5H12N4O4:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C5H12N4O4/c1-5(2,8(10)6-12-3)9(11)7-13-4/h1-4H3 # SMILES : CO[N]N(C(N([N]OC)[O])(C)C)[O] # Smarts: Unknown # Reference code: KAHJEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.31391598 21.64062085 18.33110383 C 22.30395746 19.62609351 17.95935957 H 23.26260234 19.21334699 17.63043284 H 21.50391857 19.31768996 17.27315733 H 22.07727239 19.28842820 18.97996553 H 19.31173956 22.17969044 19.94663543 O 19.48332877 26.33548854 16.43148152 O 22.46638560 23.55317494 17.88798313 O 19.49994174 23.83238442 16.46963767 N 19.89644618 25.76142291 17.61155344 N 21.46071199 22.91785107 18.26261986 N 19.84668063 24.48208820 17.47612243 C 20.24030533 23.70902741 18.73575002 C 19.57909132 27.76136923 16.57432749 H 18.74320740 22.21674181 18.25497715 H 18.92965283 28.11810033 17.38551764 H 20.61794920 28.06444104 16.76129666 H 19.23684374 28.16088091 15.61472322 C 19.05589399 22.82949405 19.10436979 C 20.70621065 24.60436373 19.87313918 H 18.22602681 23.48418986 19.40133357 H 21.56792125 25.20523300 19.57132290 H 19.89586333 25.26617415 20.19317484 H 20.99249904 23.96155735 20.71597754 NAME = C11H13NO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H13NO/c1-11(7-9(11)10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,12,13)/t9-,11-/m0/s1 # SMILES : NC(=O)[C@@H]1C[C@@]1(C)c1ccccc1 # Smarts: Unknown # Reference code: KALPOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.59671945 21.87635856 19.50143043 C 30.94305800 18.31533138 23.48140898 N 31.39712003 19.39897865 24.18839890 H 32.35469324 19.38467688 24.51721317 H 30.88895601 20.27276569 24.20977313 O 31.63045935 17.30840941 23.32686587 C 29.55557885 18.47709231 22.93908824 H 28.94485924 19.22590162 23.44411755 C 28.84629369 17.29471187 22.34897457 H 27.78434315 17.17239309 22.55374378 H 29.42774315 16.37353724 22.32607576 C 29.29131677 18.38863423 21.40916768 C 30.46610604 18.08062382 20.50269187 H 30.11615643 17.63943339 19.55893862 H 31.14418665 17.36732423 20.98240776 H 31.04757692 18.98246600 20.26413342 C 28.25933210 19.34904776 20.88718491 C 27.06631542 19.61325438 21.58536690 H 26.85869010 19.11060166 22.53072443 C 28.45696872 20.02480435 19.67247536 H 29.36213167 19.84819276 19.09492815 C 26.12079866 20.51068327 21.09517130 C 26.33675758 21.17511988 19.88617024 C 27.51065281 20.92477311 19.17863140 H 27.69711652 21.43091302 18.23108766 NAME = C14H13NO3S(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H13NO3S/c1-11(16)12-7-9-13(10-8-12)15-19(17,18)14-5-3-2-4-6-14/h2-10,15H,1H3 # SMILES : CC(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: AWICOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.95436555 33.43848741 26.91552997 H 20.92339980 32.37858157 27.18348920 S 19.21801295 39.31734740 21.97590342 O 19.51606956 40.72636231 21.84423434 O 19.15670339 38.43130634 20.83729490 N 20.43979208 38.75084247 23.00680293 H 20.72272841 39.50768516 23.62784840 C 17.71810450 39.12097063 22.91944412 C 17.32854847 40.14051510 23.79296326 H 17.90581412 41.06274041 23.84041389 C 16.18631428 39.96412113 24.57141917 C 15.45089453 38.77935693 24.47976957 H 14.55881274 38.64611882 25.09127493 C 15.84896098 37.77005467 23.60148718 H 15.26984980 36.85044574 23.52490792 C 16.98680213 37.93527374 22.81168478 H 17.29995842 37.16585294 22.10949371 C 20.45247799 37.47263983 23.59976564 C 20.19374572 36.30768567 22.85638181 H 19.97719264 36.38625856 21.79340378 C 20.23090088 35.07160514 23.48286040 H 20.02960426 34.16056043 22.92021823 H 15.86617836 40.75650860 25.24732754 C 20.54690754 34.94733071 24.84606696 C 20.82673876 36.11545795 25.57207732 H 21.07769358 36.06198401 26.63067313 C 20.76999281 37.36270074 24.96241221 H 20.96755057 38.26437912 25.54446504 C 20.57274434 33.58197098 25.45359767 H 20.26222797 33.99594641 27.56315321 H 21.96388625 33.83149967 27.10336725 NAME = C8H10N2O2(3):GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H10N2O2/c1-2-12-8(11)10-7-4-3-5-9-6-7/h3-6H,2H2,1H3,(H,10,11) # SMILES : CCOC(=O)Nc1cccnc1 # Smarts: Unknown # Reference code: KASQEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.27817125 27.69976706 22.50802355 N 17.27018091 27.44064083 26.25173918 C 17.84129234 28.00471824 23.97746884 C 15.64866965 27.16050024 24.50292194 H 14.64428284 26.86062634 24.20530389 C 16.04835231 27.08392136 25.83811971 H 15.36237828 26.72225668 26.60705763 O 20.51874766 29.25993769 21.94531577 N 18.73569123 28.47018636 23.00627966 C 20.03521973 28.89818939 23.17164046 C 21.88781792 29.73885757 21.94889857 H 22.53437304 28.95661878 22.37072032 H 22.18653011 29.18769733 19.87433058 H 18.39444879 28.50292257 22.05116778 O 20.65957026 28.95227497 24.21336588 C 18.14866015 27.89054165 25.34834484 H 19.13449922 28.17361508 25.71081663 H 21.95295417 30.61619288 22.60784465 C 22.25663356 30.07253053 20.51987634 H 21.60189331 30.85331133 20.11208700 H 23.29043111 30.44062971 20.48360605 NAME = C10H8Cl8:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H8Cl8/c11-2-9(7(15)16)3-1-4(12)10(9,8(17)18)6(14)5(3)13/h1,3,5-8H,2H2/t3-,5+,6-,9+,10+/m1/s1 # SMILES : ClC[C@@]1(C(Cl)Cl)[C@@H]2C=C([C@@]1(C(Cl)Cl)[C@@H]([C@H]2Cl)Cl)Cl # Smarts: Unknown # Reference code: KAXCAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 198, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.76706141 29.61342297 30.05517337 C 25.91298038 29.95734225 31.89732206 C 28.56142538 29.88526857 31.69288017 H 28.31015465 29.00560052 31.09848128 H 29.02107453 29.54966169 32.62487648 C 25.56358136 28.85353432 32.90653992 H 25.37322303 29.29064087 33.89052888 Cl 26.39902988 27.98030966 29.81568442 Cl 26.84634145 27.63151305 33.17132861 Cl 24.04996516 27.99609021 32.45252432 C 24.97465783 31.19390750 31.96015865 C 25.55273311 32.21175698 31.31192618 H 25.12621420 33.18928138 31.11330228 C 26.89756386 31.72137255 30.82884004 H 27.63365102 32.48851068 30.58043302 C 26.62751299 30.72775127 29.67927012 H 27.56161141 30.34433447 29.25932419 C 27.31953287 30.74897318 31.98891100 C 27.46301986 31.54363401 33.32016732 H 26.51251849 31.98969917 33.60830454 Cl 23.41997220 31.22858351 32.68775392 Cl 25.76242627 31.48212153 28.29942592 Cl 29.86180355 30.73730450 30.77233309 Cl 28.59655290 32.92778907 33.17518461 Cl 27.94584616 30.53587411 34.72233671 NAME = C9H14INO:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H14INO/c1-6(5-11)9-4-3-8(10)7(2)12-9/h6-9H,3-4H2,1-2H3/t6-,7+,8-,9+/m0/s1 # SMILES : N#C[C@@H]([C@H]1CC[C@@H]([C@H](O1)C)I)C # Smarts: Unknown # Reference code: KECGUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.79032664 21.38999093 16.40399525 C 16.33420928 19.92659135 16.31390026 C 17.19982260 19.05335823 17.21635893 H 15.83191169 21.79999182 18.29952672 H 16.09560762 22.03473271 15.84442733 H 15.28182613 19.84487714 16.62971463 H 16.38164739 19.57108798 15.27669993 H 16.21079870 19.56671831 19.06804653 O 17.69638602 20.95038501 18.61375077 N 19.77628426 23.55065866 17.01486667 C 16.85421117 21.82292722 17.86571859 C 17.24013880 19.58486020 18.65610037 C 18.19343390 18.86028083 19.58787208 C 17.38972824 23.25648694 18.07334054 C 17.39369605 23.67888162 19.55306152 C 18.72129508 23.41282787 17.48225760 H 17.78698772 21.50938745 15.95280973 H 18.22284211 18.96398185 16.82907902 H 17.88412071 17.81968373 19.73521890 H 19.21145605 18.87083787 19.17632749 H 18.21006894 19.36351171 20.56204489 H 16.71728545 23.92552550 17.51021096 H 16.37730826 23.60549302 19.96131005 H 18.05202855 23.02623997 20.13587717 H 17.73810907 24.71371729 19.66150286 NAME = C21H15FOS(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C21H15FOS/c1-24-21-18-13-16(14-7-10-17(22)11-8-14)9-12-19(18)23-20(21)15-5-3-2-4-6-15/h2-13H,1H3 # SMILES : CSc1c(oc2c1cc(cc2)c1ccc(cc1)F)c1ccccc1 # Smarts: Unknown # Reference code: AZUWOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 1.78442444 28.44791634 13.69826109 C 2.75757438 27.68845414 13.06065318 H 2.49145227 27.08155835 12.19672987 C 4.05811654 27.71420857 13.56080904 C 2.07280213 29.22621787 14.81253742 H 1.28613604 29.81678165 15.27932488 S 7.04880199 28.50549473 19.87469686 O 9.59013029 28.58091963 16.78962869 C 7.95015268 28.51592454 18.36312097 C 7.33107865 28.52018071 17.06048533 C 6.01230801 28.49803151 16.59342333 H 5.18425086 28.44711971 17.30009630 C 5.78017623 28.50622873 15.21239248 C 6.87894551 28.53622754 14.31853014 H 6.68394582 28.57014836 13.24716617 C 8.19915059 28.56092893 14.76272342 H 9.03792186 28.59704025 14.06968217 C 8.38816226 28.55354612 16.13696392 C 9.31861422 28.54385634 18.14891150 C 4.39609228 28.48708679 14.68476516 H 4.82049641 27.09919126 13.08285020 C 10.49304408 28.57243555 19.00771193 C 11.74613936 28.93190218 18.47191577 H 11.82196052 29.18949107 17.41752714 C 3.37940390 29.23994906 15.29666821 H 3.61998592 29.86765868 16.15452044 C 10.41723020 28.23344989 20.37289322 H 9.46027151 27.92883758 20.79488392 C 7.38802301 30.18276855 20.50140922 H 8.45169035 30.31467612 20.73219461 H 7.05922544 30.93570067 19.77710113 H 6.80328788 30.28445246 21.42364902 C 12.87907909 28.96271480 19.27957153 H 13.83851924 29.24779742 18.84796021 C 12.79137067 28.63290284 20.63374088 H 13.67981226 28.65927252 21.26427330 C 11.55615813 28.26449588 21.17205400 H 11.47870269 27.99225910 22.22469014 NAME = C11H14N2S2(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14)/t11-/m0/s1 # SMILES : CNC(=S)[C@]1(CCCS1)c1ccccn1 # Smarts: Unknown # Reference code: KEFWOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.11158316 36.18902764 33.01319516 C 21.68145440 36.90079994 34.13337875 C 22.58700405 37.75899891 34.75401832 H 21.43753810 35.50094461 32.49724979 H 20.66577708 36.77921337 34.50769415 H 22.29858790 38.32779773 35.63801350 N 26.49985668 34.92930424 32.17364771 C 27.10601158 33.65721437 32.49814287 H 27.06302287 33.01323966 31.61322911 H 26.57453378 33.17829078 33.33290996 H 28.15167226 33.79222528 32.80979137 C 26.82925770 38.17829443 30.28510458 S 25.35160746 37.13170181 30.62592986 H 27.50378280 37.65374735 29.59834566 H 26.47239394 39.09098399 29.79076725 C 23.87418583 37.87608347 34.23434725 C 24.20716851 37.13062270 33.09817128 C 25.59492742 37.17576180 32.47450318 C 26.38859933 38.47164797 32.69655456 C 27.48806070 38.48476485 31.63637838 C 26.37711553 35.94547620 33.02658826 S 26.94142811 35.92218878 34.59452981 H 24.61123710 38.51762417 34.71203312 H 26.80263217 38.48899467 33.71294927 H 25.71380337 39.33069027 32.56820916 H 28.23184462 37.71127853 31.87755823 H 28.01764582 39.44693464 31.60835319 H 26.12975340 35.10786615 31.23190265 NAME = C8H12O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C8H12O2/c9-7-3-5-1-2-6(7)8(10)4-5/h5-7,9H,1-4H2/t5-,6+,7-/m0/s1 # SMILES : O[C@H]1C[C@@H]2CC[C@H]1C(=O)C2 # Smarts: Unknown # Reference code: KEGHAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 57, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.90712138 51.67147602 59.32167590 O 35.17073635 50.49122338 59.18610137 C 34.86597691 51.29045414 60.05236976 C 35.06836051 51.05333543 61.54292269 H 36.10446417 50.72150505 61.70809633 H 34.41647902 50.21629964 61.83917540 C 34.73502421 52.33927432 62.31700314 H 34.93064685 52.19901396 63.38965280 C 33.25467376 52.69263181 62.09560721 H 33.01537955 53.64512606 62.58855846 H 32.59755455 51.92820890 62.53185366 C 32.94390738 52.77191693 60.58398132 H 32.47938881 53.74495902 60.33906362 C 34.25506984 52.65463526 59.77520703 H 34.06789279 52.75781345 58.69709373 C 35.23624095 53.74073074 60.27888317 H 36.12923455 53.75486291 59.64164204 C 35.60827146 53.48117744 61.76374208 H 36.67017766 53.21070413 61.85333571 H 34.75261728 54.72209755 60.16156431 H 35.46356629 54.39055407 62.36323399 NAME = C12H7Br2N3:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C12H7Br2N3/c13-8-2-4-11(15-5-8)12-16-6-10-3-1-9(14)7-17(10)12/h1-7H # SMILES : Brc1ccc(nc1)c1ncc2n1cc(Br)cc2 # Smarts: Unknown # Reference code: KEHRUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.41675658 44.83200198 46.56044120 C 38.59384393 45.43000871 46.10303009 H 38.77635091 45.55395844 45.03688385 Br 37.91409585 44.84691088 54.04698175 N 38.10127342 45.10003154 48.83838206 N 40.09824177 46.03105274 50.77058116 C 37.21172448 44.68732892 47.93140293 H 36.29967998 44.22311397 48.31113972 C 39.52021528 45.86000241 47.03929436 H 40.45417556 46.33245318 46.74205976 C 39.24373309 45.67998809 48.41042439 C 40.21509559 46.13119380 49.39162628 C 39.27825503 45.55827917 52.93268780 C 39.10378319 45.51324499 51.57785026 H 38.24358450 45.10246528 51.05947917 N 41.37781117 46.71746324 49.06744933 C 42.02404238 47.00268645 50.21357059 C 41.26955892 46.59492534 51.31849751 C 41.42219362 46.62796280 52.71755890 H 42.32793729 47.06437640 53.13514243 C 40.44035587 46.11626368 53.53213426 H 40.53822645 46.13180778 54.61493713 H 42.99641328 47.48429833 50.22541760 NAME = C9H11N3O(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C9H11N3O/c13-8-6-11-4-1-2-7(11)9-10-3-5-12(8)9/h1-2,4,9-10H,3,5-6H2/t9-/m1/s1 # SMILES : O=C1Cn2cccc2[C@H]2N1CCN2 # Smarts: Unknown # Reference code: KEJYOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 26.82512864 28.45420087 24.29441081 H 26.21537023 27.71367535 23.93764315 N 28.81595285 27.30430796 21.46359975 C 28.71695057 28.43179211 20.55339489 H 28.47992784 28.07609776 19.54495944 C 29.30609878 26.05184583 21.17899372 H 29.64100446 25.80084486 20.17921019 C 29.24782677 25.29848283 22.33748227 H 29.54970855 24.26146848 22.43246557 C 28.71009469 26.12475366 23.35985905 H 28.52604688 25.85874218 24.39457959 C 28.45023231 27.35951291 22.78809909 O 27.05621225 30.10846957 20.09219156 N 27.34151517 29.49222997 22.27010060 C 26.12020424 29.74671982 24.25781385 H 26.62657990 30.44397476 24.94139021 H 25.08750853 29.63053639 24.60257838 C 26.21281018 30.25970730 22.79880187 H 26.39756217 31.34121514 22.73745962 C 27.61784429 29.42124916 20.94424275 H 29.67465934 28.97772589 20.50109705 C 27.91196137 28.62972035 23.34188846 H 28.70569696 29.21013621 23.85380187 NAME = C9H14N2O3:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H14N2O3/c1-4-9(5-2)7(13)10-11(6(3)12)8(9)14/h4-5H2,1-3H3,(H,10,13) # SMILES : CCC1(CC)C(=O)NN(C1=O)C(=O)C # Smarts: Unknown # Reference code: KEPKAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.86434153 22.11131302 21.80273187 C 22.68531515 21.46008323 21.14123618 C 22.74580636 22.82389693 26.25464576 O 21.27928000 23.25819885 22.99612405 H 22.05333876 20.94654341 21.87684945 H 22.04479786 22.20513507 20.65254600 H 23.06856409 20.74721327 20.40596459 H 23.84040725 22.76569236 26.32625451 H 22.40266762 22.02342167 25.58407967 H 22.34080532 22.60778218 27.25124030 C 22.39836739 23.59095422 23.33134274 C 22.80498879 24.62059320 24.38637844 C 22.27385803 26.02245573 24.00540605 C 22.72900896 26.53473031 22.63905824 C 22.28246805 24.20116730 25.78034400 H 21.17580724 25.97755756 24.04854593 H 22.60499075 26.71133722 24.79594380 H 22.31803773 27.53449763 22.45057265 H 22.38598867 25.88338604 21.82282939 H 23.82298778 26.61359813 22.57829966 H 22.61387731 24.97489747 26.48792363 H 21.18404518 24.24084922 25.74206567 O 25.03712556 21.86815642 21.54584730 C 24.34172867 24.59580426 24.35314050 N 24.69342605 23.67552647 23.40454824 O 25.11797623 25.25393177 25.02596315 H 25.60965480 23.36850067 23.08535148 NAME = C8H9N5S:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H9N5S/c1-14-8-12-11-7(13(8)9)6-4-2-3-5-10-6/h2-5H,9H2,1H3 # SMILES : CSc1nnc(n1N)c1ccccn1 # Smarts: Unknown # Reference code: KESMUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.81314397 34.05553333 28.18785280 H 19.44969027 33.52428559 27.47357918 H 18.47569737 35.00550333 27.75884183 S 19.75733449 34.51094977 29.66801001 N 19.95447802 31.74804037 29.59423894 C 20.21479055 32.91230080 30.18756676 H 17.95206978 33.43385469 28.45196745 N 22.52083599 31.38078731 33.34819337 C 21.09357864 31.33793498 31.41590193 C 21.83656068 30.63542360 32.45216652 C 21.83492952 29.22922601 32.48418036 C 22.56611855 28.58785795 33.47316138 C 23.27434339 29.35372221 34.40496756 C 23.21636560 30.74070405 34.29749065 H 21.26654256 28.68385472 31.73344946 H 22.58561163 27.49918861 33.52187190 H 23.85957521 28.88774276 35.19611094 H 23.75618879 31.37713936 35.00213916 N 20.91532994 32.70642474 31.34121576 N 21.36719752 33.72685602 32.19954453 H 22.02308307 33.24733053 32.83848620 H 20.56535869 34.03221051 32.76158574 NAME = C12H9ClN4O3:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H9ClN4O3/c13-11-10(5-2-6-14-11)12(18)16-15-8-3-1-4-9(7-8)17(19)20/h1-7,15H,(H,16,18) # SMILES : O=C(c1cccnc1Cl)NNc1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: KEXYUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.83761281 37.14681106 43.46850114 C 18.66404036 37.84956313 43.71947609 H 16.62942166 39.48179191 43.63590009 H 19.81998228 36.05770302 43.46887762 H 17.73746517 37.31155504 43.92317131 O 15.73499146 40.86743602 42.27538471 N 16.40342338 45.53621518 43.18060753 C 16.67509008 44.27303321 43.44858240 Cl 17.71035821 44.08490134 44.86521031 C 16.19079639 43.17062080 42.71201720 C 15.36120076 43.49825486 41.62744791 C 15.07225504 44.82102068 41.32202320 C 15.61972081 45.81357910 42.13131530 C 16.40904901 41.69237492 42.90010280 N 17.39030945 41.28241585 43.75836759 N 17.46250426 39.92002254 44.04101274 C 19.84970237 39.94480053 43.46127936 H 14.95924545 42.66963119 41.04590700 H 14.43499099 45.07846460 40.47778425 H 15.42954084 46.87229575 41.94576028 H 17.72864964 41.91925873 44.48001920 H 19.89275669 41.02984003 43.43050913 C 21.03554646 37.81846388 43.21849535 H 21.96740655 37.29489876 43.02491773 C 21.00691656 39.20896242 43.22223709 N 22.26257374 39.95266389 42.95248677 O 22.21229596 41.18460283 42.96928303 O 23.27905518 39.29322460 42.72814494 NAME = C18H12AsCl3:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C18H12AsCl3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12H # SMILES : Clc1ccc(cc1)[As](c1ccc(cc1)Cl)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: BADBEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.69356815 30.80503788 32.94920856 H 29.74388458 29.03347058 32.28043827 H 28.20901593 30.28250804 33.77611374 As 27.21679339 33.05705730 34.00178648 C 27.01497661 34.78004168 33.05729045 C 27.81315521 35.90492146 33.29096005 C 27.60163482 37.08949799 32.58340071 C 26.58406950 37.14350832 31.63103283 C 25.77350075 36.03493977 31.38266780 C 25.99147925 34.86198335 32.10439461 Cl 26.31742596 38.61677013 30.74192369 C 28.45120157 32.16893464 32.74134402 C 28.53177320 33.61603047 35.36549609 C 28.01983683 34.13677510 36.56094967 H 28.61373518 35.86774167 34.02956721 H 28.22287197 37.96479579 32.76611594 H 24.98073759 36.09478898 30.63899941 H 25.35025289 33.99935542 31.91381335 H 28.46927374 34.97053447 38.50816220 H 26.94087669 34.21858633 36.70507866 C 30.16601397 30.75408711 31.04923039 Cl 31.23557727 29.87363691 29.99427127 C 29.07480250 32.81052050 31.66589183 C 29.93089908 32.10889524 30.81543245 C 29.91828936 33.51006640 35.21287456 C 30.78167796 33.92192633 36.22951548 C 30.24899252 34.44827096 37.40615787 C 28.86915263 34.56140982 37.58198668 Cl 31.32029541 34.96770798 38.67680594 H 28.89968020 33.87019492 31.48074446 H 30.41518293 32.60858375 29.97802444 H 30.34134121 33.10520571 34.29367240 H 31.86071115 33.83856731 36.11035564 NAME = C9H10Cl2N2O5:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C9H10Cl2N2O5/c1-7(12(15)16)4-5(10)9(3,13(17)18)8(2,11)6(7)14/h4H,1-3H3/t7-,8+,9+/m0/s1 # SMILES : O=N(=O)[C@@]1(C)C=C(Cl)[C@@]([C@](C1=O)(C)Cl)(C)N(=O)=O # Smarts: Unknown # Reference code: KIDDAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 135, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 25.79295717 19.49918087 34.36896164 C 24.82684756 21.81920719 33.53286887 C 25.15721264 21.52498708 36.09613700 C 24.65530234 20.88937482 34.76481154 C 25.09583984 20.58017527 37.28303689 C 23.24502910 20.32440448 34.82581720 H 25.79684059 19.75307991 37.12698938 H 24.08753479 20.17312577 37.40570052 H 25.36907414 21.10348809 38.20184354 H 23.18502796 19.49128551 35.53228628 H 22.95796229 19.97109292 33.83122222 H 22.52928622 21.10317089 35.11812275 O 25.16423077 24.39979063 32.07217997 O 25.91035926 24.99524335 34.03553312 O 23.81922414 22.95095744 37.53583979 O 23.77717308 23.37052106 35.39681389 N 25.67212472 24.17626194 33.15594720 N 24.14081041 22.73330330 36.38213652 C 26.11780872 22.66746267 33.45662408 H 27.29731826 21.20312533 32.39387723 C 26.94986310 22.23190228 32.24593565 H 27.82245720 22.88705441 32.12826423 H 26.33377491 22.27970687 31.34215956 Cl 27.52063104 22.37768784 37.27996194 C 26.90579969 22.70499017 34.71886655 C 26.49602720 22.20179988 35.88928379 H 27.88293688 23.18426933 34.66735741 NAME = C9H9NO6:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12) # SMILES : COc1ccc(c(c1C(=O)O)OC)N(=O)=O # Smarts: Unknown # Reference code: KIKLIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.13163202 35.22269010 30.98494921 O 27.85681017 34.14027763 31.77582966 H 29.44554491 35.58544462 32.74353881 C 28.48350110 39.62339061 29.34142686 O 29.29071094 39.55157183 28.25554348 O 27.65192446 40.49012475 29.50362805 O 26.84426689 37.40875834 29.44928222 C 25.56569413 37.92966053 29.88744021 H 24.89314650 37.79130992 29.03599107 H 29.05481656 40.31471188 27.69092204 C 28.75225688 38.50427616 30.30848909 C 27.85310078 37.43314541 30.36273176 C 28.13177241 36.37461977 31.26187727 C 29.25915258 36.42768352 32.08086775 H 25.19374903 37.36075869 30.74733716 H 25.65787889 38.99784009 30.12541624 C 30.12068255 37.51339664 32.05542483 C 29.87609677 38.55956142 31.15359578 O 30.64909688 39.66307250 31.02337456 C 31.81165485 39.78164047 31.84661869 H 30.97824412 37.53351971 32.72253038 H 32.27081506 40.73380729 31.56669725 H 31.54416671 39.80386736 32.91356920 H 32.52065178 38.96238607 31.65573858 NAME = C9H13N5:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C9H13N5/c1-9(2,3)8-13-5-6(10)11-4-12-7(5)14-8/h4H,1-3H3,(H3,10,11,12,13,14) # SMILES : N[C]1N=C[N]c2c1nc([nH]2)C(C)(C)C # Smarts: Unknown # Reference code: KIPPAA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.77711899 43.26052876 42.95223520 C 33.30186426 44.82935777 41.68418639 C 33.28587286 44.84169365 44.19965850 H 33.85616087 41.91485134 41.09157215 H 30.97616152 44.01257571 42.96487224 H 31.62798897 42.63381592 42.06170096 H 31.66157064 42.62174869 43.83759812 H 32.53477383 45.61584982 41.68063750 H 33.17787295 44.24693356 40.76016704 H 34.28732330 45.31201072 41.64961597 H 33.19501654 44.24953826 45.11800522 H 32.49405989 45.60307204 44.19358905 N 37.53635189 39.94075808 43.41475475 C 37.00746002 39.59615697 42.22911187 N 35.97680049 40.15179644 41.57552819 C 36.99909242 40.98195459 44.07970386 H 37.48329253 38.74633685 41.73451509 H 38.23981911 40.74009251 45.67918110 C 35.46601362 41.17637818 42.26831394 C 35.90200484 41.65828580 43.50973131 N 37.55250990 41.35426725 45.26270743 N 35.13428694 42.72916769 43.92953913 C 34.24507440 42.90665051 42.96933596 N 34.40536539 41.99018730 41.93918088 H 37.07310666 42.02933471 45.84240386 H 34.25791943 45.34868238 44.22974917 NAME = C15H15N5O4:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H15N5O4/c1-23-13-9-5-3-7-11(13)16-18-15(20(21)22)19-17-12-8-4-6-10-14(12)24-2/h3-10,16H,1-2H3/b18-15+,19-17+ # SMILES : COc1ccccc1[N][N]/C(=N\Nc1ccccc1OC)/N(=O)=O # Smarts: Unknown # Reference code: LANNUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.67445548 10.33325127 17.32749270 C 20.17946930 9.62244023 18.44766187 C 19.57179390 7.49395807 19.35311511 H 19.58943613 6.45964774 18.99750401 C 21.94802009 6.04451553 14.77968447 C 22.07072100 5.24457510 15.94934424 C 22.24831779 3.86162350 15.82123215 H 22.34951347 3.23465391 16.70403311 C 22.29829501 3.27741233 14.55530650 H 22.42958123 2.19845082 14.47443237 C 22.17915643 4.05843667 13.40116982 H 22.21313046 3.59247442 12.41729146 C 22.00947165 5.43073194 13.51660565 H 21.91039121 6.07028095 12.64088256 C 22.26009215 5.15545780 18.32694424 H 23.24114602 4.65634335 18.30696150 H 22.24426141 5.88725158 19.14051155 H 21.47194780 4.40369538 18.49454260 N 21.93309072 8.12630986 13.90013247 N 21.74777084 7.41512777 14.96313188 N 21.37309574 10.19485156 15.09528561 N 21.09067627 9.59085269 16.22230284 N 21.98095842 10.25555263 12.82819608 O 21.98645261 9.63801530 11.76274798 O 22.15222339 11.46767716 12.95464966 O 20.15468867 8.26693919 18.30894688 O 22.03096391 5.90332720 17.13695054 H 21.18674982 8.55124766 16.24655965 H 18.53047842 7.79656055 19.54232338 H 20.15191234 7.57313803 20.28626084 C 20.29271889 12.42371016 18.47667949 H 20.33653791 13.51155693 18.49027762 C 20.72374657 11.73073344 17.34977410 H 21.10293701 12.24737844 16.47010922 C 19.75111332 10.32849786 19.57358183 H 19.36727247 9.79738778 20.44174570 C 19.81068254 11.72459001 19.58487474 H 19.47531853 12.26387368 20.47003911 NAME = C13H9ClO2(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C13H9ClO2/c14-11-5-2-1-4-10(11)7-8-12(15)13-6-3-9-16-13/h1-9H/b8-7+ # SMILES : O=C(c1ccco1)/C=C/c1ccccc1Cl # Smarts: Unknown # Reference code: KOFHIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.94324632 42.24589236 31.35825996 C 38.65469887 42.44401390 29.22588788 H 37.84258189 42.92574175 28.69353787 C 45.75849812 38.44865718 34.34208092 H 46.21882143 38.26906629 35.31175893 C 46.41848526 38.11128184 33.16365856 H 47.40768756 37.65704161 33.21188550 H 46.31359139 38.08131303 31.00381258 H 40.27430712 42.10259609 27.69290222 Cl 43.72905723 39.43718538 35.79800859 O 40.64010258 41.47931052 29.63555697 O 39.89564032 40.97752071 33.09624842 C 44.49024599 39.02714785 34.28617329 C 45.80685053 38.35172017 31.92941471 C 44.54534544 38.92717568 31.88511038 H 44.06720890 39.09185149 30.92014514 C 43.84415702 39.28948417 33.05565501 C 42.51842688 39.88642233 33.00771178 H 41.96895220 39.94432566 33.94980794 C 41.89569812 40.39015718 31.92051995 H 42.36730681 40.41623661 30.93840716 C 40.53199536 40.95361281 32.03860926 C 39.92839381 41.50762264 30.82004586 C 39.85241869 42.04898908 28.68954930 NAME = C12H8N2O2S2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H8N2O2S2/c1-16-12(15)11(18-8-14)10(17-7-13)9-5-3-2-4-6-9/h2-6H,1H3/b11-10+ # SMILES : COC(=O)/C(=C(/c1ccccc1)\SC#N)/SC#N # Smarts: Unknown # Reference code: KOKSIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.62573322 27.63416469 23.22016966 C 37.01965867 26.98189512 24.48873195 C 38.30667148 26.44021773 24.61371221 C 38.68233787 25.81814086 25.80195386 C 37.78457030 25.73821683 26.86754987 C 36.50408970 26.27931284 26.74359431 C 36.11586953 26.89452715 25.55596582 C 35.45550404 25.25993551 22.96749589 N 35.25340796 24.19892282 23.41343437 H 39.00700207 26.51184851 23.78231285 H 39.68260707 25.39654855 25.89389066 H 38.08239925 25.25094675 27.79539680 H 35.80022011 26.21760408 27.57274545 H 35.11317553 27.30797009 25.45118541 C 36.86092161 31.24725498 20.04202981 O 35.94063348 28.85590059 20.78098211 H 37.37001041 32.21362950 20.02310239 H 37.22675399 30.59939651 19.23667953 H 35.77648196 31.37504370 19.94169117 S 37.94755387 29.87074200 24.05627866 C 36.66143864 29.46464839 21.56738017 C 37.03315095 28.89178379 22.87096842 C 39.51291724 29.67958340 23.44747833 O 37.18373163 30.67656580 21.33006888 N 40.60992034 29.55637113 23.05993659 NAME = C12H14O2(2):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H14O2/c1-7-6-12(14)9-4-2-3-8(9)5-10(12)11(7)13/h5-6,9-10,14H,2-4H2,1H3/t9-,10-,12+/m0/s1 # SMILES : CC1=C[C@@]2([C@H](C1=O)C=C1[C@@H]2CCC1)O # Smarts: Unknown # Reference code: KOLBIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.24114400 36.57480176 34.87090148 O 30.58154287 38.92612853 35.96258048 H 30.47778034 39.11317877 35.01503552 C 27.48557718 37.84787837 35.05768716 C 28.17847639 38.65673748 35.88361322 C 29.48715552 38.08077845 36.36344856 C 29.60774150 37.87112078 37.89053415 H 30.63429307 38.17147974 38.16978962 C 29.41049449 36.39135160 38.08641829 C 29.37158411 35.71360000 36.93278435 H 29.18036436 34.64799480 36.81094013 C 29.50250142 36.64019919 35.74673516 H 30.39522530 36.45286265 35.12900434 C 26.18542247 38.09163566 34.37307666 H 25.77728342 39.08113996 34.60940641 H 26.30095761 38.00476349 33.28333862 H 25.45152439 37.32543288 34.66154751 C 28.62145159 38.45905214 38.91314230 H 28.81485195 39.50921986 39.16686007 H 27.59383471 38.38862542 38.52360516 C 28.79343814 37.50917778 40.12335803 H 29.65463629 37.83358086 40.72520306 H 27.92088184 37.51580498 40.78836200 C 29.07286166 36.09658762 39.52110482 H 28.19794854 35.43560727 39.59249703 H 29.89355368 35.59105250 40.05059564 H 27.87409506 39.66176144 36.18204002 NAME = C10H12O3S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H12O3S/c1-10(2)9(13-10)14(11,12)8-6-4-3-5-7-8/h3-7,9H,1-2H3/t9-/m0/s1 # SMILES : CC1(C)O[C@H]1S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: KOLTOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.54684810 44.83884358 53.10475017 C 48.69646632 45.63553476 55.24485270 H 47.43439506 45.23111474 50.62657660 H 48.25567112 44.81761493 54.66969522 H 49.72428840 45.36877344 55.52737267 H 48.11568913 45.76489689 56.16843334 C 46.56351247 46.36899866 48.99798375 C 45.65312128 47.37036733 48.65022561 C 44.91221724 48.02574299 49.63631195 H 45.51743586 47.63867925 47.60259975 H 44.19708138 48.80004574 49.35989903 S 46.23899769 46.25758602 53.03184347 O 45.15778229 46.83937268 53.81472632 O 48.98191328 46.80713471 53.02687726 C 45.99408551 46.68349685 51.31183594 C 46.73914238 46.01666433 50.33532746 C 45.08291466 47.68762376 50.97879536 C 47.70550554 47.26005572 53.43223218 C 48.71202442 46.92581955 54.46380460 C 49.42594736 48.08203904 55.12640117 H 44.51004474 48.17567866 51.76607800 H 47.46461892 48.31054480 53.22423593 H 49.42863886 48.97227649 54.48664659 H 48.93947636 48.33432314 56.07843087 H 50.46744827 47.80564044 55.34239598 NAME = C9H9Cl3O3S:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C9H9Cl3O3S/c1-2-15-8(14)4-3-5(13)9(11,12)6(3)16-7(4)10/h3-4,6-7H,2H2,1H3/t3-,4+,6-,7-/m0/s1 # SMILES : CCOC(=O)[C@H]1[C@@H](Cl)S[C@H]2[C@@H]1C(=O)C2(Cl)Cl # Smarts: Unknown # Reference code: KOMNIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 148, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.98275132 13.02260513 14.43766985 S 14.59198871 11.30642659 15.50563019 C 15.44464361 11.35649446 17.09088926 H 14.92098329 10.70498236 17.79623687 C 16.89475548 10.90094977 16.81863036 H 16.87801249 9.79950272 16.82256745 C 17.27912756 11.41167491 15.42727646 H 18.12583305 12.11048566 15.48012497 C 17.46665765 10.33814417 14.33894883 C 16.48125705 11.09624580 13.38744622 O 18.03352762 9.28703171 14.28071576 Cl 15.26955305 10.17621100 12.49765264 Cl 17.47562423 12.10221236 12.27458103 Cl 15.40408704 13.01735815 17.86443618 C 17.88427744 11.32436583 17.90502384 O 18.82532033 12.06914208 17.73938907 O 17.56022438 10.72824409 19.06894484 C 18.37834848 11.09643991 20.21792833 H 19.42181858 10.83331758 19.99707640 H 18.32339200 12.18698022 20.33921229 H 17.89150752 9.26858570 21.27396673 C 17.83771259 10.35495817 21.41934822 H 16.79412128 10.62962154 21.61824887 H 18.43271709 10.61010644 22.30610758 NAME = C6H4N2O7:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C6H4N2O7/c9-4-2(7(12)13)1-3(8(14)15)5(10)6(4)11/h1,9-11H # SMILES : O=N(=O)c1cc(N(=O)=O)c(c(c1O)O)O # Smarts: Unknown # Reference code: LAPCOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 102, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.40103204 23.72054802 20.11866667 C 25.60180840 22.58014929 19.27712713 H 23.99177439 21.82471999 19.81025077 N 24.20688161 23.82597663 20.93183087 O 23.36945887 22.88441092 20.86481351 O 24.04584024 24.80574898 21.64741677 O 26.98542435 21.45482552 17.70505859 H 27.84081499 21.59110208 17.25563883 C 26.32544566 24.75303954 20.18854517 C 26.77771394 22.52612436 18.50754949 C 27.47833641 24.67825650 19.42048285 C 27.71822986 23.56213544 18.56984776 O 28.80819434 23.42915539 17.80476077 H 29.34694023 24.26503834 17.99269867 N 28.43739481 25.75450097 19.49601367 O 29.47868899 25.65623365 18.78360251 O 28.22535592 26.71101377 20.22836616 H 26.14719822 25.60723529 20.83569932 NAME = C7H11NO3:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C7H11NO3/c1-3-7(4-2)5(9)11-6(10)8-7/h3-4H2,1-2H3,(H,8,10) # SMILES : CCC1(CC)NC(=O)OC1=O # Smarts: Unknown # Reference code: KOVYEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.04063920 23.52323866 17.87470368 H 13.96065472 22.26484228 17.25953857 H 14.97730195 21.93756783 18.67218976 H 18.32313678 22.13544273 15.32119633 O 18.21202976 22.20088674 20.75894735 N 17.67368858 21.49391115 18.60752301 C 17.99718943 22.37494613 19.58902882 C 17.48764149 22.09245173 17.29474692 C 18.51461355 21.58754559 16.25469865 C 19.97783932 21.74095941 16.66489860 C 16.04471511 21.93272624 16.76200149 H 17.57741947 20.50819979 18.81627130 H 18.28209020 20.53016792 16.05019010 H 20.25078151 22.79605386 16.80339569 H 20.63640023 21.33233551 15.88841847 H 20.19844513 21.20951529 17.59998773 H 15.99686254 22.46102642 15.79925392 H 15.89291628 20.86418059 16.54036679 O 18.05431862 23.66340019 18.98864814 O 17.74601791 24.51016644 16.90708454 C 17.76480208 23.56292768 17.64437798 NAME = C4H5N5O6:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C4H5N5O6/c10-7(11)4(8(12)13)3-5-1-2-6(3)9(14)15/h5H,1-2H2 # SMILES : O=N(=O)N1CCNC1=C(N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: KUBPIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.81122626 31.68198874 36.03204703 C 27.64138179 31.49183168 34.66727303 N 26.67145053 32.23311426 33.92581928 O 25.87670354 32.95962499 34.58414730 N 27.14944271 32.57322635 36.78894625 C 27.54397759 32.54875562 38.19125865 H 26.40576345 33.11001991 36.33213334 H 26.78177841 32.04466091 38.80676938 H 27.68564999 33.56634254 38.57313432 O 28.02086641 29.86137620 33.08204437 N 28.75963270 31.03000064 36.84871135 N 28.73879957 29.57349096 36.94696189 O 28.17761272 28.97328431 36.05222012 O 29.33767137 29.11926975 37.90740550 N 28.53153076 30.61604720 33.89774035 O 29.73900223 30.71064436 34.14566615 C 28.86723809 31.77291409 38.11937416 H 29.73246466 32.44501059 38.05391779 H 29.02888854 31.06750598 38.93768791 NAME = C5H7N5O6:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C5H7N5O6/c11-8(12)5(9(13)14)4-6-2-1-3-7(4)10(15)16/h6H,1-3H2 # SMILES : O=N(=O)N1CCCN[C]1[C](N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: KUBPOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.77192260 16.31375554 16.66217838 N 16.62250728 19.36762322 18.99710652 N 15.93243746 18.13272012 19.44094095 O 15.76176128 17.26518767 18.62119721 O 15.59448775 18.16786850 20.61022531 C 17.39980261 19.38004346 17.87962437 C 17.57228580 18.26621822 16.94846394 N 18.51495919 17.31389399 17.32565318 O 19.08288180 17.60410200 18.42935906 N 16.63170616 18.17715330 15.92466202 O 16.63589367 17.28412280 15.08171351 N 18.08270612 20.49135649 17.60908925 C 18.06940752 21.73431062 18.37378856 C 16.79979719 21.78479583 19.21007800 C 16.61826019 20.46984635 19.96164045 H 18.65068319 20.42450079 16.76950688 H 18.96912595 21.77738562 19.00814685 H 18.11756763 22.57040205 17.66461514 H 16.85634805 22.60719643 19.93311770 H 15.92976824 21.96412715 18.56386881 H 15.66054535 20.44345038 20.48964043 H 17.41503996 20.30874640 20.70413178 NAME = C6H13O3PSe:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C6H13O3PSe/c1-6(2)4-8-10(7,11-3)9-5-6/h4-5H2,1-3H3 # SMILES : C[Se]P1(=O)OCC(CO1)(C)C # Smarts: Unknown # Reference code: KUTHOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 11.50972454 17.55303317 21.01732907 O 12.62184471 18.66327704 20.63482717 O 11.36714922 16.54323103 19.95803165 H 9.22791162 18.40936072 19.03697893 O 11.99232420 16.96649111 22.43750564 C 12.54650900 17.86689205 23.43577677 H 12.92232235 17.20953840 24.23041047 H 11.73230030 18.48258227 23.85131180 C 13.66764250 18.76129190 22.88273951 C 13.11061930 19.54007122 21.67929236 H 12.29153211 20.20778683 21.99592490 H 13.89392890 20.14505114 21.20431700 C 9.27494870 19.27919727 19.69672657 H 10.06041401 19.97149822 19.38303656 H 8.30806951 19.79070966 19.72816033 H 13.19801786 20.39184347 24.27636405 H 15.68570150 18.56377063 22.08027417 H 14.63436362 17.18680475 21.69667525 C 14.88636645 17.91974110 22.47212190 H 15.28760328 17.37336806 23.33687460 C 14.05318274 19.77099333 23.97381104 H 14.84918209 20.44057356 23.61996654 H 14.43065416 19.25560598 24.86781502 NAME = C14H12N2OS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12N2OS/c17-18(10-11-6-2-1-3-7-11)14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)/t18-/m0/s1 # SMILES : O=[S@](c1nc2c([nH]1)cccc2)Cc1ccccc1 # Smarts: Unknown # Reference code: BAFMEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.51068670 19.18138563 23.96818507 C 10.05212796 21.46680828 23.91587057 C 9.53717013 21.00718164 22.70284582 C 8.75986158 19.85333833 22.75375332 H 7.89699050 18.28106566 23.95599897 H 8.33279191 19.45942353 21.83199481 H 9.72658649 21.52487832 21.76339068 N 10.43143482 21.47804764 26.19370719 C 9.80995049 20.80207754 25.15056731 C 11.00579313 22.50048447 25.60455410 C 9.02847424 19.63999556 25.17470507 H 8.83864047 19.12268365 26.11412897 C 7.54442889 25.28859687 23.88752490 H 6.83883567 25.41495078 23.06650988 C 8.63622126 26.14962034 24.01221081 H 8.78550754 26.95117467 23.28875986 C 7.35569444 24.26845240 24.82297078 H 6.50510539 23.59312489 24.73348460 H 11.18710087 23.30896844 23.66924151 S 11.92073181 23.83295493 26.39383615 C 9.36472527 24.96097361 26.00078670 C 9.54171026 25.98900184 25.06113940 H 10.40063593 26.65370267 25.14790253 C 10.38587065 24.71533629 27.05509268 H 10.03402576 24.06394989 27.86581913 H 10.81539475 25.63223376 27.48066293 C 8.25778424 24.10643568 25.87158370 H 8.11815024 23.29769506 26.58918151 O 12.46124996 24.64409711 25.25165842 NAME = C10H12N4O(3):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H12N4O/c1-10(2)9(11)13(12-14(10)15)8-6-4-3-5-7-8/h3-7,11H,1-2H3/b11-9+ # SMILES : [O]N1[N]N(C(=N)C1(C)C)c1ccccc1 # Smarts: Unknown # Reference code: KUVKER10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.10856409 18.83742986 23.40714708 H 10.35579408 17.23153661 22.66686750 H 10.32477873 17.40670316 24.44371195 O 12.35646614 18.24506232 21.10466217 N 13.09499107 19.92010812 22.39842999 N 12.55021252 18.76973048 22.21775435 N 12.52435600 19.11121202 25.80221254 C 12.60070772 19.12850652 24.52234978 C 12.15082398 18.08377011 23.51291729 C 12.93131129 16.77502358 23.62661200 H 12.08780316 18.24098343 26.12055396 H 12.67030674 16.11610352 22.78996045 H 12.67283099 16.27482629 24.56861760 H 14.01280394 16.95567342 23.61510491 N 13.14065571 20.16520624 23.76451621 C 13.71279981 21.39752188 24.16972395 C 14.18776289 22.28391675 23.18808967 C 14.75208442 23.49731828 23.57060291 C 14.85298809 23.84653594 24.91853277 C 14.37906924 22.96051516 25.88532395 C 13.80944980 21.73885424 25.52813776 H 14.11218259 22.01719901 22.13799252 H 15.11681138 24.17594850 22.79964253 H 15.29599707 24.79811518 25.21025721 H 14.44955079 23.21608001 26.94260721 H 13.44080619 21.05021423 26.28152079 NAME = C21H13NO3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C21H13NO3/c1-2-13-25-18-12-4-3-11-17(18)22-20(23)15-9-5-7-14-8-6-10-16(19(14)15)21(22)24/h1,3-12H,13H2 # SMILES : C#CCOc1ccccc1n1c(=O)c2cccc3c2c(c1=O)ccc3 # Smarts: Unknown # Reference code: BAFPEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.53770013 4.53865221 21.36855244 C 9.29105822 9.06542597 22.78909775 H 9.06738945 8.81466044 21.73808826 H 9.19064701 10.15340554 22.90052014 C 8.36277490 8.38844656 23.68783985 C 7.59854241 7.83309766 24.44246065 H 6.92868139 7.33921798 25.11433484 N 13.33280196 8.56201885 23.40756615 O 13.46301922 9.50161452 21.32157820 O 13.11186641 7.65255253 25.49980889 O 10.67041751 8.80294272 23.07608851 C 13.72727508 9.58067464 22.51288570 C 14.47030401 10.71785526 23.10668881 C 14.72506604 10.76355457 24.49928634 C 14.27830467 9.72576271 25.35335223 C 13.53359690 8.56626729 24.80631219 C 14.91292515 11.74126586 22.28408450 H 14.70060616 11.67621411 21.21762105 C 15.23466429 10.87677119 27.26092354 C 14.53132096 9.78661736 26.71426858 H 14.17259165 8.97323408 27.34383717 C 12.58238008 7.46401574 22.85690403 C 11.19320733 7.60077814 22.68922051 C 10.46310525 6.53691668 22.15074632 C 11.12022034 5.36103403 21.78342249 C 12.49686391 5.22822096 21.94882049 H 13.00313978 4.30786370 21.66268109 C 13.22367381 6.28894360 22.48945057 H 14.30129904 6.21744161 22.63140785 C 15.61890219 12.83410872 22.82191940 H 15.96118169 13.63020335 22.16148324 C 15.87786121 12.90075837 24.17714723 H 16.42444817 13.74831362 24.59317636 C 15.44026693 11.87348607 25.05056967 C 15.68112035 11.89992917 26.44734690 H 16.22630504 12.74420025 26.87179789 H 15.42585336 10.90956659 28.33304302 NAME = C12H7NO3(2):GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C12H7NO3/c14-7-8-5-6-11-13(12(8)15)9-3-1-2-4-10(9)16-11/h1-7H # SMILES : O=Cc1ccc2n(c1=O)c1ccccc1o2 # Smarts: Unknown # Reference code: KUVYAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.47256673 29.70490031 25.26707062 C 22.61199050 30.43719275 25.62077243 H 21.45300068 29.03094093 24.41352220 H 23.51497333 30.33089311 25.02136533 O 15.29428935 31.36731061 30.57077364 N 19.06340191 30.65109879 27.71537032 C 18.52421587 31.33757193 28.87140702 C 17.14413933 30.97790176 29.11945990 C 16.46281053 30.07320667 28.30982118 C 17.03877631 29.44032736 27.20323858 C 18.35200761 29.76798122 26.94903715 C 20.35587442 30.74865935 27.17715769 C 20.36589779 29.89109029 26.07333739 C 22.61625224 31.30069664 26.72490754 C 21.48764899 31.47817104 27.53116266 C 16.45753927 31.59670134 30.26597275 H 15.42501664 29.86682970 28.57822618 H 16.50983527 28.73480428 26.57059558 H 23.52490412 31.85117535 26.96414767 O 19.24605527 32.11076208 29.49106423 H 17.08015340 32.30584874 30.85457042 H 21.47456663 32.14287171 28.38946010 NAME = C22H18N2O4S2:GW5000.v0 # Number of atoms: 48 # Common name: Unknown # InChI=1S/C22H18N2O4S2/c25-29(26,20-12-3-1-4-13-20)24(30(27,28)21-14-5-2-6-15-21)17-19-10-7-9-18-11-8-16-23-22(18)19/h1-16H,17H2 # SMILES : O=S(=O)(N(S(=O)(=O)c1ccccc1)Cc1cccc2c1nccc2)c1ccccc1 # Smarts: Unknown # Reference code: LAXGEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 28.88639792 19.40666930 25.47330106 H 29.11030624 17.46041355 22.89187044 C 27.06642233 20.71804025 23.89559493 C 25.77215276 20.27054773 24.18085047 H 25.46954618 20.08686387 25.21136088 C 24.88600621 20.06098025 23.12457484 H 23.87616149 19.70878674 23.33330567 C 25.28616040 20.30656073 21.80920942 H 24.58656712 20.14400853 20.98934411 C 26.57624301 20.76996264 21.54219073 H 26.88681297 20.97305744 20.51771014 C 27.47578589 20.97871773 22.58570434 H 28.47938488 21.35126188 22.39461137 O 27.47291438 21.27612444 26.42089353 N 25.42317437 18.48704515 27.22906803 C 24.21433091 18.53252090 27.75805016 H 23.37854253 18.54549869 27.05199457 C 23.95579038 18.56781804 29.14764770 H 22.92904823 18.60252960 29.50977028 C 25.02486606 18.56378127 30.01343246 H 24.87550966 18.59624609 31.09399752 C 26.34279225 18.51947663 29.49823454 C 27.49004121 18.52068737 30.32744268 H 27.36196599 18.55624389 31.41033331 C 28.74695534 18.48103976 29.76555641 C 28.90254908 18.43389350 28.36411981 C 27.81155260 18.42958198 27.51628977 C 26.49790161 18.47640226 28.07141076 C 27.98120103 18.36862616 26.01687562 H 27.00055266 18.44885028 25.53442211 H 28.41277726 17.40338841 25.72655098 S 30.45548948 18.96492581 24.93906505 O 30.53752295 17.54562251 25.22789724 O 29.30062677 21.80580644 24.75871661 C 30.39675981 19.17404169 23.17148763 C 29.64259175 18.27829776 22.40880072 C 29.58899715 18.44766672 21.02751496 H 29.00268715 17.75772071 20.42171099 C 30.28531149 19.49773950 20.42295593 H 30.24243106 19.62474563 19.34132769 C 31.03855794 20.38222056 21.19771686 H 31.58171872 21.19957755 20.72447752 C 31.09703527 20.22736355 22.58331894 H 31.66264540 20.91170503 23.21172229 O 31.42194479 19.88199791 25.48741548 H 29.63237435 18.48621755 30.40061487 H 29.90853584 18.41076966 27.94450420 NAME = C11H8Cl2N2O2:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C11H8Cl2N2O2/c12-8-2-3-10(9(13)6-8)17-7-11(16)15-5-1-4-14-15/h1-6H,7H2 # SMILES : Clc1ccc(c(c1)Cl)OCC(=O)n1cccn1 # Smarts: Unknown # Reference code: KUYWIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 71, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.75574436 17.78415941 25.51452368 H 26.93297141 17.11557795 25.73486315 Cl 28.06837273 18.16111543 34.49190273 O 27.10078921 20.83584335 29.31902720 O 26.37259935 18.58419202 27.88783798 C 27.37285036 20.16123899 30.47349412 C 26.64035452 20.55060281 31.61206957 C 26.85195616 19.93859043 32.84322059 C 27.80480472 18.92545174 32.94977235 C 28.53902697 18.52244483 31.83871548 C 28.31876403 19.13997610 30.60758213 C 27.83185360 20.51372345 28.15614793 C 27.31241527 19.23546421 27.49426810 H 26.27554253 20.25477728 33.70923896 H 29.27543066 17.72670120 31.92772415 H 28.89160577 18.79992322 29.74736577 H 28.91517325 20.44362478 28.33668692 H 27.68363193 21.35112515 27.46143235 Cl 25.46087955 21.81192025 31.47878191 N 29.09635674 19.58891471 25.89139543 C 29.49465483 18.95777173 24.79471680 C 28.69069588 17.81884431 24.51030067 H 30.34767430 19.33733962 24.24026982 H 28.78846051 17.12508118 23.68415537 NAME = C8H7ClN4O2S:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C8H7ClN4O2S/c9-7-2-1-6(13(14)15)3-5(7)4-11-12-8(10)16/h1-4H,(H3,10,12,16)/b11-4+ # SMILES : NC(=S)N/N=C/c1cc(ccc1Cl)N(=O)=O # Smarts: Unknown # Reference code: KUZHIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 125, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.47906511 15.29589030 20.23630944 O 14.03682384 14.14641411 19.21993037 C 10.82774155 11.89258766 21.88500516 C 11.45849028 10.66765007 21.56778452 C 12.58237466 10.60984680 20.73933429 H 13.03434701 9.64411994 20.52294468 C 13.11310449 11.77421651 20.20055142 H 13.98618606 11.75931551 19.55332076 C 12.49440935 12.98687319 20.51033803 C 11.38127126 13.05923836 21.32892527 H 10.93230266 14.02528675 21.54290320 Cl 10.85145266 9.16943469 22.20482800 N 9.10123363 13.09492611 23.02145799 N 8.02770992 13.09780016 23.81887818 N 7.90082350 15.38697902 23.63513173 S 6.04222200 14.19175952 25.16035582 C 9.65827038 11.95758069 22.74643735 H 9.26637131 11.01656778 23.15290476 C 7.37203233 14.26717757 24.16365992 H 7.63218436 12.24139753 24.21689764 H 8.71684341 15.33137854 23.03452991 H 7.46432621 16.27140711 23.85029569 NAME = C12H10N2O(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H10N2O/c15-12-6-4-10(5-7-12)14-9-11-3-1-2-8-13-11/h1-9,15H/b14-9+ # SMILES : Oc1ccc(cc1)/N=C/c1ccccn1 # Smarts: Unknown # Reference code: LADZAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.82681329 33.91329800 26.74071366 C 29.70276489 33.41280345 26.09720109 C 29.25500865 34.04353733 24.93369856 C 29.96181159 35.15384183 24.46727144 H 29.17829579 32.54343922 26.49432887 H 28.37681200 33.68577140 24.39722004 H 29.63975534 35.67272487 23.56079152 H 31.22328427 33.46710702 27.65135595 C 32.66878074 35.62149360 26.80975349 C 31.47365719 35.03487166 26.19395599 H 33.07615754 36.49153125 26.26721611 N 33.19283246 35.13509596 27.87720817 C 34.29684690 35.74811433 28.47789898 C 35.16522356 34.92935640 29.21979697 C 36.29070998 35.45584632 29.84283942 C 36.55130204 36.82959400 29.76890125 H 38.14111762 36.72564830 30.83468834 H 34.94332101 33.86460289 29.28129060 H 36.96414803 34.80122797 30.40043409 O 37.63076787 37.41282363 30.37727835 C 35.67475224 37.66768515 29.06834993 C 34.56586180 37.13146133 28.42774734 H 35.87205785 38.73884084 29.04812846 H 33.87724368 37.79861819 27.90955595 NAME = C12H8Cl2N4O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H8Cl2N4O/c13-9-3-1-2-8(11(9)14)6-17-18-12(19)10-7-15-4-5-16-10/h1-7H,(H,18,19)/b17-6+ # SMILES : O=C(c1cnccn1)N/N=C/c1cccc(c1Cl)Cl # Smarts: Unknown # Reference code: LAJVID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.59068306 30.06331180 13.15332627 C 35.72026352 31.29819030 14.93347252 H 36.02962872 30.49155300 15.60131141 Cl 36.20955869 35.68205256 21.45532473 Cl 36.03412917 38.30819920 23.17567672 O 34.69276409 35.83628373 14.49629730 N 35.09592294 32.03812079 12.74155053 N 35.58543613 32.51468979 15.46823097 N 35.31665625 34.94274264 16.53911249 H 35.59339175 34.05615452 16.97974845 N 35.22843403 36.08946971 17.23506851 C 35.20425867 33.49787017 14.63611963 C 34.96099106 33.25653583 13.27726432 H 34.65243023 34.07451200 12.62564359 C 35.03660394 34.89033688 15.18802166 C 35.50994250 36.02703588 18.49462919 H 35.80687637 35.08384746 18.97447065 C 35.44036469 37.22255601 19.32587709 C 35.74292095 37.17532779 20.70509027 C 35.66794959 38.34195522 21.48339399 C 35.29506205 39.55314154 20.90185148 C 35.06657522 38.45787619 18.76362204 H 34.83602952 38.48031826 17.69983822 H 35.24398449 40.44377639 21.52504876 C 34.99534661 39.60428400 19.53979509 H 34.70442001 40.55216734 19.08899111 NAME = C8H10N4O2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C8H10N4O2/c1-12-4-9-6-5(12)7(13-2)11-8(10-6)14-3/h4H,1-3H3 # SMILES : COC1=[N]=[C](=NC2=N[CH]N([C]12)C)OC # Smarts: Unknown # Reference code: LALQEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 86, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 19.96499439 28.57447672 26.50776861 C 19.53316831 29.79869860 26.26246737 H 18.57527739 30.03992855 25.80788435 C 21.49706993 30.13923862 27.16409879 C 21.20327648 28.76125864 27.07730839 H 23.62860330 25.72426594 27.33298416 C 20.20154422 32.22477064 26.48593296 H 20.22817470 32.72059560 27.46405876 H 20.98045753 32.66249531 25.84954730 H 19.22304840 32.39482901 26.02383094 N 22.04557497 27.79956681 27.50419351 N 23.56105784 29.56789095 28.14552828 O 24.10548076 27.41553294 28.47697794 O 23.05312794 31.81147609 27.82751929 C 23.17370918 28.27576942 28.01207014 C 22.72991805 30.50365928 27.72469709 C 23.78512987 26.01992661 28.37857271 H 24.65044691 25.49954573 28.80044368 H 22.87674158 25.78302310 28.94768176 C 24.33675673 32.10586078 28.41409742 H 24.40694842 33.19739842 28.40628923 H 24.39401212 31.71999714 29.43926491 H 25.14622588 31.66007743 27.82318581 NAME = C7H9N3O:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11) # SMILES : NC(=O)NNc1ccccc1 # Smarts: Unknown # Reference code: LALYIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 36.99971159 29.40518699 29.94236785 C 36.27548074 28.14267891 28.00875569 C 35.29883323 27.27675242 27.49098397 C 35.19363676 27.08148744 26.11726320 C 36.05218557 27.74647397 25.23734358 C 37.01795190 28.60997065 25.75409593 C 37.13740346 28.81309735 27.12958669 H 35.55828170 28.00838912 29.92231102 H 34.62244813 26.75597995 28.17172838 H 36.69201690 30.31681840 29.60110910 H 34.42882413 26.40771876 25.73088786 H 35.96521384 27.59482258 24.16248734 H 37.69390110 29.13787425 25.08136612 O 38.94889237 30.44691524 30.50962080 N 38.87916227 28.14589355 30.50492210 C 38.35080391 29.39486525 30.31649873 H 39.88168953 28.10003606 30.62085641 H 38.38723367 27.34419702 30.12806805 H 37.90116474 29.48606471 27.51692313 NAME = C2H4F6O6S2Si2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C2H4F6O6S2Si2/c3-1(4,5)15(9)11-17-13-16(10,2(6,7)8)14-18(17)12-15/h17-18H2 # SMILES : FC(S1([O])O[SiH2]2[SiH2](O1)OS(O2)([O])C(F)(F)F)(F)F # Smarts: Unknown # Reference code: LATMUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 170, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 8.90419796 27.81978226 19.49073827 F 7.16014808 29.79033189 19.17071797 O 9.72472879 28.47487787 18.41597679 F 6.76159080 28.02069824 17.94485293 C 7.16091974 28.44456942 19.14865210 H 9.85875429 30.84800489 17.74116408 Si 10.28430097 30.10601999 21.01945571 O 9.24029876 28.43491418 20.81871706 F 6.32841020 27.98529027 20.08899846 H 9.08804620 30.78562997 21.56613592 Si 10.75180864 30.13998001 18.68612259 O 11.79581096 31.81108576 18.88686125 F 14.70769945 32.26070958 19.61658033 H 11.94806336 29.46036991 18.13944241 S 12.13191159 32.42621778 20.21484004 F 13.87596130 30.45566807 20.53486078 O 11.31138052 31.77112233 21.28960145 F 14.27451846 32.22530178 21.76072578 C 13.87518971 31.80143054 20.55692656 H 11.17735544 29.39799521 21.96441419 O 12.17057949 33.85652069 20.24749095 NAME = C13H9Cl2N3O:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H9Cl2N3O/c14-11-3-1-2-10(12(11)15)8-17-18-13(19)9-4-6-16-7-5-9/h1-8H,(H,18,19)/b17-8+ # SMILES : O=C(c1ccncc1)N/N=C/c1cccc(c1Cl)Cl # Smarts: Unknown # Reference code: LAWDET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.60891843 24.39164443 31.31836159 H 30.57909639 24.88910180 33.40410598 N 35.84467683 16.46220922 25.81190468 N 33.76488526 19.82891863 28.99769324 C 35.60732432 17.77581510 25.70848100 C 35.18268743 18.57473140 26.77166273 C 34.99992563 17.98358149 28.02786952 C 35.26898305 16.61683477 28.15059458 C 35.67469839 15.90769910 27.02225378 C 34.57753196 18.73032872 29.26246471 H 35.77015432 18.21774573 24.72250232 H 35.04315574 19.64462059 26.61172159 H 35.16068609 16.13169346 29.11953254 H 35.87741227 14.83641248 27.08976075 H 33.43351768 19.97952882 28.04069876 O 34.90887426 18.39090916 30.38524803 N 33.31727706 20.62116862 29.98881613 H 33.00700101 21.49997857 32.27686986 Cl 30.63239891 23.78063399 28.67334351 C 32.50745226 21.57087947 29.65926991 H 32.19267800 21.72670172 28.61680805 C 31.97885862 22.47797449 30.67080519 C 31.10457989 23.53202347 30.32446975 C 30.97582463 24.21070112 32.65139004 C 31.83919700 23.17044162 32.99770333 C 32.33336910 22.31689150 32.02346511 H 32.12278664 23.03210821 34.04015385 NAME = C11H14N2OS:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H14N2OS/c1-7-4-5-10(8(2)6-7)13-11(15)12-9(3)14/h4-6H,1-3H3,(H2,12,13,14,15) # SMILES : CC(=O)NC(=S)Nc1ccc(cc1C)C # Smarts: Unknown # Reference code: LEGCIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.30924493 30.54906193 23.21161850 H 21.54814659 29.62491640 22.86532934 C 20.41169111 31.31715657 22.49984494 C 19.83019543 30.65210177 21.27327926 H 18.76238659 30.46604459 21.44962747 H 20.31618952 29.70492057 21.01311409 H 19.90658833 31.34602833 20.42821074 N 21.72599631 32.07362751 24.90400216 H 21.07718355 32.63738067 24.33056991 C 22.32544262 32.63798930 26.07133608 C 21.94567136 32.21768492 27.35904044 C 22.54578093 32.85639847 28.44968032 H 22.25930056 32.53843081 29.45462597 C 22.01582264 30.86310720 24.39319067 C 20.93291467 31.12915151 27.56978610 H 21.35701465 30.14868105 27.30542718 H 20.04612686 31.27537245 26.93798282 H 20.60899597 31.09496776 28.61650423 S 23.09035678 29.74021626 24.98817916 C 23.48221582 33.88662595 28.30638932 C 23.81851420 34.29518196 27.01059082 H 24.53823252 35.10148048 26.86339165 C 23.24506446 33.67500947 25.90454493 H 23.51457068 33.98362601 24.89459275 C 24.12366976 34.51992093 29.51251143 H 25.04187808 33.98267703 29.79537557 H 23.45444283 34.50061522 30.38218810 H 24.40323367 35.56342613 29.31912779 NAME = C13H9ClN2O4:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H9ClN2O4/c14-9-6-7-12(16(18)19)11(8-9)15-13(17)20-10-4-2-1-3-5-10/h1-8H,(H,15,17) # SMILES : O=C(Nc1cc(Cl)ccc1N(=O)=O)Oc1ccccc1 # Smarts: Unknown # Reference code: LEGLOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.82667805 41.69364072 47.92152556 N 47.33111983 42.69173852 47.40921022 C 49.18333606 45.72161948 48.73801797 H 49.66257258 46.63102005 48.38995571 N 48.60819235 45.14052987 46.44053378 H 48.14227579 44.42642383 45.86738054 O 49.75655781 47.16281738 46.30678702 O 48.93631108 46.05969555 44.45851221 C 47.95916498 43.38466753 49.64984869 C 47.97560752 43.67120252 48.27943705 C 48.59523304 44.86006447 47.79193598 C 49.16754143 46.23140194 45.80449700 C 49.37548726 47.05507793 43.57488166 C 50.22758507 46.65308947 42.55066202 H 50.56476624 45.61838624 42.51104732 H 51.29170746 47.28037381 40.78787568 Cl 49.88344023 46.49477847 51.21809777 C 49.14816759 45.40631750 50.08819121 C 48.53897059 44.23898390 50.56752522 H 48.52586314 44.01627398 51.63142708 H 47.47377400 42.46545601 49.96763950 C 50.62613027 47.58744619 41.59405428 C 50.17644716 48.90642851 41.67081639 H 50.49049098 49.63503066 40.92430115 C 49.32026122 49.28980347 42.70514193 H 48.96437330 50.31778994 42.76780057 C 48.90908509 48.36463950 43.66469343 H 48.24052566 48.65574093 44.47223029 NAME = C10H8BrCl2NO2:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C10H8BrCl2NO2/c11-6-1-2-8-7(5-6)14(3-4-16-8)10(15)9(12)13/h1-2,5,9H,3-4H2 # SMILES : ClC(C(=O)N1CCOc2c1cc(Br)cc2)Cl # Smarts: Unknown # Reference code: LEGYAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 35.47976260 50.21728847 42.38157135 H 35.13324577 51.12969560 42.89635308 H 34.76191452 49.96046525 41.59263653 C 36.86955405 50.43693992 41.81046026 H 37.22256418 49.53211226 41.29242605 H 36.84299881 51.24135464 41.07368713 C 36.58237628 48.98610857 44.08369493 H 37.52378670 52.99806085 41.35673268 O 35.46926413 49.11870348 43.29480329 C 37.74625220 49.77576993 43.94967649 N 37.78403873 50.75176495 42.91073168 C 37.60792848 47.73807288 45.89087880 C 36.52942833 47.97877296 45.04969482 H 35.61554882 47.39156578 45.12781095 C 38.52762572 52.82995956 41.75437310 C 38.56241486 51.89115733 42.99590447 O 39.25644070 52.17165345 43.95626136 Cl 39.15545588 54.42319419 42.17400742 Cl 39.48027922 52.07420954 40.42208455 C 38.84121131 49.51880351 44.78987777 H 39.74077241 50.11589248 44.69555254 C 38.75721996 48.51491455 45.74516779 Br 40.25456313 48.19309861 46.88047693 NAME = C19H14N2O4(2):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H14N2O4/c1-11-13(9-20)16(12-7-5-4-6-8-12)14(10-21)17(19(23)25-3)15(11)18(22)24-2/h4-8H,1-3H3 # SMILES : COC(=O)c1c(C(=O)OC)c(C)c(c(c1C#N)c1ccccc1)C#N # Smarts: Unknown # Reference code: BAGZIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.55957706 38.06971198 34.76482191 C 14.91188811 38.47802029 36.09219605 H 14.74511472 37.42592660 36.32072409 C 17.57811322 42.26347463 30.53493347 H 16.59916926 42.74820111 30.60727284 H 17.53150634 41.52634037 29.72056340 H 18.32412259 43.00946734 30.23942254 C 17.23615800 40.57596531 33.97064226 C 16.15463751 40.18841319 34.90718090 C 14.10758769 39.45907383 36.67361216 H 13.31117418 39.17519080 37.36099280 C 14.32565830 40.80441757 36.37374559 H 13.70379984 41.57524908 36.82767795 C 15.33982667 41.16917849 35.49132365 H 15.50926107 42.22089098 35.26188165 C 18.58715217 40.30745640 34.26775684 C 17.94793168 41.59105436 31.82462217 C 16.94497502 41.22587946 32.75126602 C 15.57856748 41.48631927 32.41613593 N 14.47609005 41.70502769 32.11004568 N 19.20741425 39.08420172 36.46953552 H 23.30602526 38.54858873 32.38747729 H 23.12037298 38.83264888 34.15803398 O 20.36483583 41.29535578 30.00252414 C 20.37263435 41.62046060 31.17109038 C 22.51214837 42.59432377 30.93194563 H 22.96238642 41.65316462 30.59247891 H 23.20495481 43.15097168 31.56785965 H 22.22280026 43.18931982 30.05762923 C 19.60625031 40.67663595 33.36735860 C 19.28414616 41.29736586 32.15356759 C 18.92608583 39.64526823 35.48903258 C 21.03799458 40.41726963 33.75313617 O 21.57958077 40.91068653 34.71558822 O 21.61445609 39.55154233 32.88892043 C 23.00592996 39.26416218 33.15686604 H 23.60189632 40.18294044 33.09031378 O 21.36361053 42.32535362 31.76486456 NAME = C10H11N5:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11N5/c1-4-12-10-14-13-9(15(10)7-1)8-2-5-11-6-3-8/h2-3,5-6H,1,4,7H2,(H,12,14) # SMILES : C1CNc2n(C1)c(nn2)c1ccncc1 # Smarts: Unknown # Reference code: LIGWIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.58022826 20.97574276 16.45087067 C 8.42202269 20.30410040 15.07662848 H 8.96099700 20.24108624 14.13346591 C 7.16531446 20.25845767 17.48700720 H 5.63947572 21.50434586 16.59245345 H 6.67937407 20.22102211 18.46498184 N 5.01116300 22.71102843 12.91707471 N 5.28379741 22.01326619 14.06626038 C 6.58049312 21.75278808 14.11331282 N 7.19519915 22.28400411 12.97953296 C 8.59413223 22.33664170 12.55501808 C 8.77398333 23.44201024 11.51055470 C 7.66166167 23.39605830 10.46115014 N 6.38577941 23.58304242 11.13949019 C 6.16771756 22.87078809 12.29042050 H 5.55337229 23.72988687 10.57956094 H 9.22866408 22.52335675 13.43079057 H 8.88346986 21.36175602 12.13220643 H 8.76096247 24.42580322 12.00102668 H 9.75329768 23.32143073 11.03001869 H 7.79045271 24.20677618 9.73313214 H 7.70682974 22.43806913 9.90665150 C 8.92393201 19.62349192 16.18573234 H 9.86115974 19.06709621 16.10024718 N 8.32718879 19.58907887 17.38348413 NAME = C10H10N2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H10N2/c1-12-8-7-11-10(12)9-5-3-2-4-6-9/h2-8H,1H3 # SMILES : Cn1ccnc1c1ccccc1 # Smarts: Unknown # Reference code: LIHFIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.50427901 22.59872157 35.86294792 H 35.89375569 23.47378336 33.99191570 C 35.59871983 25.48513650 37.29247260 C 34.91602806 24.27570262 37.16105949 C 35.79711501 24.03469316 34.92008372 H 35.88035188 27.99649754 34.44845724 H 35.53921562 26.04821472 38.22400551 H 34.30913423 23.89618885 37.98285672 C 38.57795074 25.66185121 32.16899212 C 38.30469012 26.99015623 32.40354341 H 39.19699025 25.23631616 31.38594746 H 38.60090156 27.89997453 31.89444583 N 37.48165013 27.01942827 33.50918134 C 37.29367969 25.70691522 33.90166386 N 37.94683600 24.87466659 33.09214497 C 36.86905061 28.22772837 34.03877150 C 36.47727817 25.26104005 35.03419290 C 36.37688949 25.97271869 36.24252639 H 37.48427085 28.68132662 34.82828970 H 36.74971461 28.95255875 33.22584302 H 36.93910145 26.89432614 36.38586305 NAME = C11H14N2OS(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C11H14N2OS/c14-11-10-8(4-6-15-10)7-13-5-2-1-3-9(13)12-11/h4,6,9H,1-3,5,7H2,(H,12,14)/t9-/m1/s1 # SMILES : O=C1N[C@H]2CCCCN2Cc2c1scc2 # Smarts: Unknown # Reference code: LIKGUH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 47.97611329 41.01965801 47.46041817 C 46.98157879 41.65111666 51.81359636 C 47.51003352 41.23736061 50.56137291 C 46.87683980 41.87103862 49.50093040 C 48.60974430 40.20448682 50.44540858 C 48.84439336 39.95641931 48.02369861 C 47.03806128 41.83923410 48.03337845 C 50.39584344 41.41388123 49.23830280 C 51.51683796 41.13495155 48.23657745 C 50.94941467 40.77426055 46.85951387 C 49.92290897 39.64110081 46.97541451 H 47.34287787 41.28031231 52.77218647 H 48.15653492 39.19849732 50.46485283 H 49.24467384 40.26660582 51.34262762 H 48.23391218 39.05481733 48.20110155 H 47.97245257 41.11557417 46.44827895 H 50.81103854 41.54112060 50.24807936 H 51.75671865 40.47630991 46.17545168 H 50.47824371 41.66488420 46.41399550 H 50.41973918 38.71344655 47.29272815 H 49.44864554 39.43405157 46.00403063 S 45.64778849 42.96142234 50.05441897 O 46.34246660 42.57760976 47.32261038 C 45.96814715 42.57301078 51.68778813 H 45.39996931 43.04869552 52.48131438 H 49.88592895 42.36412856 48.98049120 H 52.17313514 42.01417712 48.16407974 H 52.12815603 40.30013912 48.61424191 NAME = C10H6ClNO3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C10H6ClNO3/c11-5-8(13)12-7-4-2-1-3-6(7)9(14)10(12)15/h1-4H,5H2 # SMILES : ClCC(=O)N1c2ccccc2C(=O)C1=O # Smarts: Unknown # Reference code: LINDOB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.71334324 39.17459504 37.26956443 N 35.71530775 42.39961109 35.69834074 O 33.65122896 43.81692203 33.19095717 C 35.55776238 43.36108051 34.66456820 C 34.11719534 43.15496145 34.09457829 C 32.29826139 41.46047754 34.79052908 C 31.99867488 40.41579788 35.66084655 C 32.95500152 39.99300123 36.59141187 C 34.22254324 40.58303676 36.68946564 C 34.51316035 41.62679411 35.81554456 C 33.55516508 42.05826665 34.87537957 H 31.58201317 41.81921488 34.05176057 H 34.94779349 40.23932633 37.41780155 Cl 39.41089534 42.79654678 37.29513862 O 36.37052028 44.17565643 34.29688609 O 36.88104196 41.34694130 37.36571769 C 36.86525421 42.20456689 36.50971364 C 38.03831272 43.13626834 36.22021980 H 37.74317556 44.18318998 36.35161113 H 38.37264207 43.02746630 35.18253618 NAME = C10H8N6O3:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C10H8N6O3/c17-10(9-11-6-13-14-9)15-12-5-7-2-1-3-8(4-7)16(18)19/h1-6H,(H,15,17)(H,11,13,14)/b12-5+ # SMILES : O=C(C1=N[CH]N[N]1)N/N=C/c1cccc(c1)N(=O)=O # Smarts: Unknown # Reference code: LIQKEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.45095698 33.95998944 31.31180192 N 22.16563152 31.27215957 28.65217150 N 20.97161558 31.78136020 28.98913507 N 16.56490942 33.45021242 31.17136685 C 20.26971401 32.32263283 28.05192506 C 18.95954603 32.90114981 28.32291587 C 18.22990277 33.48245959 27.27085610 C 16.97318614 34.04508469 27.49194948 C 16.41741289 34.03970046 28.76827502 C 17.15175297 33.45958027 29.80482885 C 18.40239099 32.89339313 29.61398986 H 22.50464735 31.31145146 27.68447110 H 20.63205496 32.36898218 27.01008986 H 18.65734137 33.49124438 26.26708605 H 16.42289306 34.49073230 26.66431950 H 15.44090469 34.46854998 28.97806956 H 18.94145541 32.45152073 30.44895184 O 22.72467578 30.55238531 30.77966229 N 25.24657723 29.55693249 29.69246771 N 24.52218984 30.32642404 27.67628975 N 25.73857269 29.75891254 27.56424808 C 22.99024574 30.67092656 29.60164800 C 24.26322451 30.18139373 28.98296060 C 26.15936760 29.30439576 28.77211193 H 27.11327126 28.80960173 28.92380688 H 26.20059692 29.72152529 26.66163385 NAME = C12H14O2(3):GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C12H14O2/c1-12-5-4-10(14-12)7-8-6-9(13)2-3-11(8)12/h2-3,6,10,13H,4-5,7H2,1H3/t10-,12+/m0/s1 # SMILES : Oc1ccc2c(c1)C[C@H]1O[C@]2(C)CC1 # Smarts: Unknown # Reference code: LIRLUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.57916106 44.43448422 33.64213500 C 45.65888050 44.04645770 34.43735525 C 45.83999635 44.58446616 35.71519691 C 47.01669750 44.15536698 36.56432107 C 46.85828538 44.66614452 37.99764103 C 45.66386844 44.02021602 38.75042484 H 45.07886443 43.30241643 32.17767544 H 46.37352964 43.30955381 34.05898185 H 47.80285878 44.57771103 38.54988843 H 47.11843919 43.05852843 36.55509071 H 47.94737320 44.56353171 36.13798397 H 45.36722291 43.07025896 38.28737638 H 43.58619011 44.67724746 38.33894750 H 45.92561772 43.80936928 39.79395460 O 46.54113929 46.06627171 37.93401674 C 45.12771243 46.08855371 37.61940480 C 44.92800172 45.53623002 36.20659814 C 43.84534340 45.90518292 35.39928778 C 43.66254045 45.37033636 34.12766353 C 44.55237904 45.08895762 38.65403305 C 44.65216687 47.52034800 37.80331157 H 43.12043089 46.63273663 35.76402586 H 42.82155730 45.66869161 33.50339516 H 44.96272182 47.87581549 38.79371730 H 43.55883813 47.59032381 37.74432552 H 45.08551843 48.18007862 37.04150061 H 44.41158019 45.60348547 39.61469267 NAME = C6H9NO4(2):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H9NO4/c1-4(8)5(7-11-3)6(9)10-2/h1-3H3/b7-5- # SMILES : CO/N=C(\C(=O)OC)/C(=O)C # Smarts: Unknown # Reference code: LIVZIA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 83, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.10324914 25.90423563 25.79878148 H 38.07419347 25.63283848 26.22023742 H 37.12627218 25.85283797 24.70386454 H 36.31512334 25.24289075 26.17802584 O 34.53435326 28.52241845 28.09258528 O 34.86758002 27.24227749 25.14006761 O 36.72124052 29.96080361 24.35782058 O 36.86819957 27.26586440 26.22837961 N 34.97338847 29.59584850 27.34991214 C 35.70918220 27.80271250 25.80517932 C 35.57840162 29.23585104 26.26746296 C 36.12829899 30.29964095 25.37306820 C 35.93160169 31.74303777 25.76578039 H 36.39278658 32.38008076 25.00534537 H 36.38024300 31.94223993 26.74812609 H 34.86221544 31.97622278 25.85620203 C 33.85160302 28.99297908 29.26605507 H 33.54480335 28.08745617 29.79882774 H 34.52773254 29.59154067 29.89048982 NAME = C12H9FN2O:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H9FN2O/c13-10-3-1-2-9(8-10)12(16)15-11-4-6-14-7-5-11/h1-8H,(H,14,15,16) # SMILES : Fc1cccc(c1)C(=O)Nc1ccncc1 # Smarts: Unknown # Reference code: LOCLEV01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 30.93643675 27.65422509 28.42199989 H 30.08316680 27.11931207 28.54497330 C 31.73224637 26.09953797 30.10730375 C 30.85627409 28.68424282 27.48051108 C 29.62813135 28.88458915 26.82919281 H 28.76874578 28.24846608 27.04967304 C 29.51745008 29.90793215 25.89533829 H 28.56694192 30.07331949 25.38217550 N 30.52094042 30.73490356 25.56523819 C 31.68580652 30.52919833 26.19605486 H 32.50059294 31.20452228 25.92371890 C 31.91867967 29.53755175 27.14851387 H 32.89058136 29.42259625 27.61687644 C 31.34005549 23.99394103 31.92545726 H 31.21658075 23.17041679 32.62656302 C 30.28346657 24.84015965 31.59023209 H 29.30663079 24.68757677 32.04771492 C 30.47207591 25.88527477 30.68540995 H 29.63804546 26.55555433 30.47587029 O 33.16234739 27.67259837 29.01513042 C 32.80426991 25.26810349 30.45463602 H 33.79034070 25.44493640 30.02909623 F 33.61635839 23.41726017 31.67146516 C 32.58375153 24.23067802 31.34694792 NAME = C16H15NO3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H15NO3/c18-11-10-17-15(19)13-8-4-5-9-14(13)16(17,20)12-6-2-1-3-7-12/h1-9,18,20H,10-11H2/t16-/m1/s1 # SMILES : OCCN1C(=O)c2c([C@]1(O)c1ccccc1)cccc2 # Smarts: Unknown # Reference code: BAKSEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.43398141 27.03361763 28.02347242 C 21.50597786 27.99193426 29.35122028 H 21.42346433 28.98240092 29.81478216 H 21.33495866 27.23395632 30.13402763 H 25.85429514 24.83888919 32.15173435 O 25.51880127 29.37440681 29.11880266 C 22.90798794 27.79135398 28.74875399 H 26.13782886 28.69372785 28.80729994 H 23.15634073 28.62110570 28.07385017 H 22.91034362 26.86060432 28.16125294 H 24.23730294 31.29889720 29.18861775 O 23.73759900 25.38359179 30.10318630 N 23.95696114 27.66733601 29.74286055 C 24.78235058 28.80202632 30.19914002 C 25.69274635 28.11609880 31.20753719 C 26.70867636 28.66809340 31.97746941 C 27.42585628 27.81318277 32.82188255 C 27.12611581 26.44602545 32.89083657 C 26.10298352 25.89911573 32.11212692 C 25.39806528 26.75600721 31.27321276 C 24.27903828 26.45854040 30.33440193 C 23.91820502 29.90821322 30.79875594 C 23.72182538 31.11826502 30.12910681 C 22.86564686 32.08392392 30.66402722 C 22.20657654 31.85081570 31.87031502 C 22.40882793 30.64472981 32.54644816 C 23.25891487 29.67943786 32.01316396 H 26.93671707 29.73273047 31.92875892 H 27.69887321 25.80544496 33.56112100 H 22.71420400 33.02256704 30.13107430 H 21.53839932 32.60526516 32.28504011 H 21.90053770 30.45482880 33.49157947 H 23.40568543 28.73617299 32.54015798 H 28.22821198 28.21698900 33.43926034 NAME = C6H12O6(2):GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6+ # SMILES : OC[C@]1(O)OC[C@@](OC1)(O)CO # Smarts: Unknown # Reference code: NADQAL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 77, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 3.86274383 3.16284719 12.92514034 H 0.03176567 7.35925175 8.33485035 H 4.50815712 3.09834592 12.20062887 O 1.65581460 4.76319040 8.15563132 O 2.88409893 5.69438403 12.37989489 H 0.91873239 5.11018744 7.61634453 H 3.62118283 5.34738369 12.91917724 O 1.11193206 6.00635788 10.07972695 O 3.42798471 4.45122809 10.45579261 C 1.95967791 7.16132127 8.22540901 C 2.58023968 3.29625140 12.31009852 H 2.17067643 7.99845128 8.90890818 H 2.36924639 2.45912869 11.62658883 H 2.69603535 7.16471910 7.41140425 H 1.84388430 3.29283832 13.12410462 C 2.03917177 5.83416255 8.99006240 C 2.50074216 4.62341773 11.54545675 C 3.43312537 5.55293020 9.54651878 C 1.10678938 4.90465464 10.98900032 H 3.80939431 6.46024611 10.04768547 H 0.73051686 3.99734113 10.48783231 H 4.11302775 5.27063919 8.73447147 H 0.42688841 5.18694702 11.80104826 NAME = C15H19ClO:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H19ClO/c1-14(8-10-15(2,16)11-9-14)13(17)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/t14-,15- # SMILES : O=C([C@]1(C)CC[C@@](CC1)(C)Cl)c1ccccc1 # Smarts: Unknown # Reference code: BAMYUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.69692223 46.04573630 45.60192224 C 28.02621394 46.27180548 44.24614600 C 27.08162528 47.47806665 44.21667457 C 26.11281940 47.43909325 45.40213117 C 26.34914989 47.59277177 42.88624919 C 27.30495153 43.35552197 46.10020708 C 26.39617848 42.58860497 45.35218905 C 26.77438201 41.36590092 44.80567575 C 28.06244245 40.87143104 45.02423862 H 28.78423068 46.38011762 43.45819272 H 27.42318828 45.38664308 43.97704372 H 25.54239187 48.37743910 45.43862965 H 25.38270020 46.63952434 45.19481560 H 25.70347208 48.47940652 42.86664203 H 27.05562128 47.65993676 42.04957941 H 25.71866754 46.70353613 42.73677427 H 25.38716409 42.97441438 45.21144292 H 26.06151555 40.79249641 44.21317652 H 28.35883599 39.90986422 44.60532091 O 25.61074099 44.70787049 46.99616250 C 27.68274773 45.91922669 46.76054063 C 26.78317117 47.17562716 46.75146001 C 28.41184404 45.85537636 48.12171013 C 26.78466339 44.65727538 46.65196995 C 28.59773541 42.85031988 46.30947782 H 26.01125112 47.07925235 47.52499384 H 27.41248419 48.03729722 47.02016198 H 27.69045291 45.76947975 48.94505534 C 28.96711786 41.61128901 45.78677333 H 29.35442946 46.90023988 45.82441127 H 29.34600921 45.16383516 45.53956398 H 29.96774584 41.22315644 45.97643181 H 29.11043068 45.01270523 48.19473836 H 28.98902588 46.77917695 48.26738273 H 29.31916074 43.40321233 46.90713691 NAME = C14H13NOS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H13NOS/c1-2-4-10(5-3-1)14-15-12(9-17-14)6-11-7-16-8-13(11)15/h1-6,14H,7-9H2/t14-/m1/s1 # SMILES : c1ccc(cc1)[C@H]1SCc2n1c1COCc1c2 # Smarts: Unknown # Reference code: BANJUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.77341073 23.16894707 18.73505459 H 15.61890940 22.12232259 18.47369530 C 16.69344279 23.50923067 19.72905471 H 17.25312039 22.72850278 20.24688615 C 16.17596114 25.84844587 19.41297835 H 16.34075614 26.89250609 19.67999802 C 15.25178988 25.50900970 18.42890889 H 14.68600119 26.29216402 17.92455668 C 15.04969784 24.16836991 18.08585478 S 19.37448563 26.08251860 20.49229740 O 14.17104384 26.17057008 23.91588731 N 17.36718799 26.12900959 22.14160853 C 17.88741399 25.19429717 21.15880943 H 18.21966830 24.26989966 21.65776549 C 19.54387922 27.14505761 21.98333744 H 20.31783388 26.73775015 22.65128268 H 19.85877644 28.14262125 21.65151717 C 18.18726860 27.14166774 22.60349371 C 17.51733308 27.84124724 23.59780592 H 17.90038163 28.69892843 24.13940643 C 16.25304304 27.20106739 23.73800883 C 14.93255603 27.29947197 24.42666801 H 14.98650944 27.20089640 25.52347810 H 14.39184395 28.23572534 24.19551883 C 14.86367536 25.49588064 22.84167602 H 14.31478624 25.62897658 21.89016442 H 14.88866509 24.41562571 23.06604936 C 16.19417009 26.15839981 22.84652497 C 16.90160188 24.84763811 20.07250738 NAME = C9H20O4S2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C9H20O4S2/c1-3-14(10,11)8-6-5-7-9-15(12,13)4-2/h3-9H2,1-2H3 # SMILES : CCS(=O)(=O)CCCCCS(=O)(=O)CC # Smarts: Unknown # Reference code: BANSUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.54315142 30.27181592 24.84864337 O 28.50146232 32.79314245 24.82761019 C 28.18365575 31.50266163 21.92623415 H 28.39774822 31.49707764 20.84997888 H 27.57205018 32.38462404 22.15051428 H 27.60091680 30.60521748 22.16548852 C 29.49315714 31.53048418 22.70746508 H 30.08158032 32.43377213 22.49629340 H 30.11047769 30.64320642 22.51148691 C 30.83078098 31.57349223 25.21721898 H 31.35331718 30.68372525 24.83764953 H 31.32347759 32.47503774 24.82585239 C 30.76037303 31.58152577 26.74361688 H 30.18738348 32.45964191 27.07536407 H 30.20665798 30.69472397 27.08495596 H 32.72914348 30.72345633 27.02953018 H 32.70854930 32.48750895 27.02676720 S 33.40689441 31.60216558 31.33724217 O 32.82464091 30.33176349 31.75266367 O 32.79572532 32.85328569 31.76925956 C 32.15602858 31.59946246 27.37693275 C 32.10186455 31.60041837 28.90864909 H 31.54059091 32.47729118 29.26294576 H 31.55889443 30.71235883 29.26371733 C 33.49985927 31.61478412 29.52540546 H 34.05988400 32.51927972 29.24798749 H 34.08216698 30.72780783 29.23735447 C 35.14991938 31.61857023 31.84290691 H 35.61102847 30.73071696 31.38920981 H 35.59139060 32.52149282 31.39953478 C 35.26405829 31.61092846 33.36375278 H 36.32257143 31.62126713 33.65300559 H 34.80013844 30.71324805 33.78933540 H 34.77991333 32.49277714 33.79977807 NAME = C17H17NO3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H17NO3/c19-14-7-10-16-9-6-13(21-16)17(20)8-2-4-11-3-1-5-12(15(11)17)18(14)16/h1,3,5-6,9,13,20H,2,4,7-8,10H2/t13-,16-,17-/m1/s1 # SMILES : O=C1CC[C@@]23N1c1cccc4c1[C@@]([C@H](O3)C=C2)(O)CCC4 # Smarts: Unknown # Reference code: BASHAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.65933515 30.94436871 39.14266827 H 12.66197438 32.20378243 39.89882169 C 14.52725954 32.98417936 39.09213994 H 15.31309182 32.59644790 38.42797357 H 13.94653641 33.71368952 38.51694720 O 15.35419934 30.55986331 40.92616700 N 15.03469136 32.86856067 41.38922483 C 15.56928637 33.17347626 42.67826160 C 15.21068696 33.68002718 40.26421270 C 14.36429525 31.60136361 41.07418965 C 15.57963524 30.05092244 42.24843315 C 14.24779282 30.22718790 42.93043869 H 13.97528264 29.75580180 43.87116897 C 13.53289828 31.11505449 42.23836547 H 12.56575782 31.53930745 42.49513848 O 15.81672396 34.73536071 40.22826309 C 15.29672330 34.45964220 43.15096958 H 14.71043535 35.13169520 42.52927897 O 17.79764533 30.98955439 41.97229011 H 17.36634752 31.22532736 41.13062405 C 18.31670345 30.67529709 44.91223243 H 18.77247899 29.98325716 45.63437918 H 19.12737046 31.06751426 44.28091907 C 17.30085202 29.95042477 44.04356538 H 16.47329494 29.58595771 44.67590323 H 17.74475285 29.07655885 43.54738320 C 16.73975941 30.84855119 42.93511555 C 16.32772465 32.25048187 43.44955284 H 15.90706676 29.00762477 42.13725896 C 16.79451344 32.69215841 44.70871172 C 17.60571757 31.80988442 45.63422148 H 18.31890611 32.43867413 46.18566005 H 16.92842554 31.38237841 46.39621312 C 15.77454993 34.87479965 44.38687259 H 15.56444112 35.88232221 44.74456632 C 16.51734928 33.99017732 45.15508512 H 16.90303556 34.30213267 46.12702766 NAME = C16H13Br2NO2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H13Br2NO2/c17-11-8-12-14(13(18)9-11)19-15(21)16(12,6-7-20)10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H,19,21)/t16-/m0/s1 # SMILES : OCC[C@@]1(c2ccccc2)C(=O)Nc2c1cc(Br)cc2Br # Smarts: Unknown # Reference code: BASWOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 100, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.75141458 27.06984982 29.12072116 H 13.50938089 26.13605668 30.91475220 H 11.73687019 27.17778422 29.50368852 C 13.07410175 27.52235253 27.84294983 H 12.31377020 27.99104385 27.21816698 C 16.93516105 27.39305824 23.83675419 Br 16.31799092 26.78134359 22.14144125 C 16.81199698 26.61683613 27.61436959 C 17.02215561 27.15747583 26.21456427 C 16.56712886 26.69125538 24.99038544 C 17.72848401 27.56176805 28.46354267 C 15.37147535 26.77838334 28.12740887 C 15.04018758 26.34006509 29.41923266 C 17.29601487 25.15148230 27.76247254 C 18.72808939 24.90674326 27.28409843 O 19.13263337 23.55061947 27.47513485 H 19.17766600 23.38187376 28.42909407 H 15.93633873 25.80692815 24.92210373 H 15.80458262 25.90548643 30.06085790 H 17.22579521 24.88084902 28.82612816 H 16.60557367 24.49244467 27.21677195 H 18.81386140 25.08539839 26.20434737 H 19.42517261 25.59990879 27.78929556 C 17.74063836 28.52998169 23.88870054 H 18.01329134 29.05873156 22.97885240 C 18.20201323 28.97999046 25.12843359 C 17.84579218 28.29317952 26.28348034 C 14.37381160 27.38205633 27.35234863 N 18.21050618 28.53393145 27.60199777 O 17.98600440 27.47458191 29.64852091 Br 19.32378603 30.51155484 25.24299883 H 18.84493865 29.26869165 27.89799532 H 14.60593603 27.74950760 26.35446053 NAME = C13H15NO(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H15NO/c1-13(10-14)8-5-9-15-12(13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3/t12-,13+/m1/s1 # SMILES : N#C[C@]1(C)CCCO[C@@H]1c1ccccc1 # Smarts: Unknown # Reference code: BASZAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.96819700 27.35621203 13.88512819 C 25.08180215 24.05712985 15.32326818 C 26.22278068 24.33023135 14.56766804 H 23.41427273 24.89048847 16.40626661 H 24.80498751 23.02676630 15.54642056 H 26.83936381 23.51334226 14.19277203 O 24.59278376 28.61154004 16.49061230 N 23.91368705 29.04904723 12.85696941 C 22.70557545 28.07907700 14.98069861 C 23.76025064 27.55551528 16.03140412 C 22.83463294 30.29401325 16.24400808 C 21.90928928 29.23182972 15.65209036 C 23.39590245 28.61033043 13.80104456 C 21.75244952 26.95387600 14.53865079 C 24.63838200 26.43643680 15.52962187 C 24.29893138 25.10655789 15.80461307 C 26.57554823 25.65473536 14.30200365 C 25.79006678 26.70358629 14.77863758 H 23.14885706 27.17366768 16.87566333 H 22.25257113 31.03648807 16.80957758 H 23.35491161 30.83241590 15.43789564 H 21.21508704 29.66919178 14.92119354 H 21.29534031 28.77833737 16.44797036 H 22.28532652 26.16556755 13.99587539 H 27.46922447 25.87463847 13.71812593 H 26.07096195 27.73483161 14.57434847 C 23.86247556 29.64097451 17.16060472 H 23.36436432 29.21325699 18.05434367 H 24.61687323 30.36002159 17.50297548 NAME = C9H13N3O7:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C9H13N3O7/c13-2-4-6(14)7(15)8(16)9(19-4)11-3-10-1-5(11)12(17)18/h1,3-4,6-9,13-16H,2H2/t4-,6-,7+,8-,9-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cncc1N(=O)=O # Smarts: Unknown # Reference code: BATGIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 124, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 49.36142567 40.10712880 51.53590450 N 50.11904265 43.53220909 50.83722183 N 49.54414143 43.99527864 52.95845436 N 49.69253535 41.05932761 50.82221015 C 50.64417650 43.71369370 49.49181815 H 50.01011239 43.12945529 48.80689541 C 49.72972715 42.34179396 51.44821574 C 49.38409340 42.66033511 52.74846486 H 49.02968344 41.97984636 53.51412955 C 49.98660221 44.48336066 51.80762785 O 49.36352142 45.72052367 49.05667713 H 49.36551120 46.47844335 48.44571868 C 50.67469628 45.18128154 49.04491043 H 51.34413692 45.74092143 49.73097865 C 51.28447683 45.21811545 47.63754270 H 50.59587723 44.70545381 46.94630936 H 50.19723916 45.52941888 51.62003913 O 53.11045086 44.41556455 46.23413769 O 51.97010733 43.20852390 49.49049521 O 53.64280653 41.00994996 48.67926093 H 53.05854300 41.00798577 49.45558213 C 52.50767462 43.10610951 48.15704358 H 51.81810106 42.51355188 47.52717374 C 52.64362650 44.51861239 47.57209078 C 53.82571308 42.36039113 48.28476433 H 54.32386274 42.34402111 47.30740721 H 54.47487108 42.90864256 48.99454839 H 52.93112870 45.26586585 45.79817818 O 51.34074048 46.56518457 47.14097934 H 51.97198250 47.06391224 47.68910389 H 53.36951411 45.08228670 48.19690967 NAME = C14H12ClNO2(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12ClNO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H,16,18) # SMILES : Clc1ccc(c(c1)C(=O)NCc1ccccc1)O # Smarts: Unknown # Reference code: BATXOL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.88210882 50.33543966 51.43771794 O 13.13687005 48.52177523 51.54872618 H 14.02074807 49.01243553 51.46034875 N 14.37347655 52.52591794 51.75296637 C 10.22824362 51.43991511 51.94828194 C 14.01412552 51.22196464 51.62818421 C 9.88106547 50.08244199 51.93219463 H 8.83561361 49.79052241 52.01609512 H 16.35358853 52.11674668 51.39474708 C 12.57742938 50.86967805 51.72131777 C 11.55426218 51.82736112 51.84382368 H 11.77247365 52.89448895 51.84269892 C 10.87100061 49.12335655 51.80199830 H 10.62399772 48.06301015 51.78004716 C 12.22437359 49.49112097 51.68684394 C 16.26746941 52.52290910 54.19016743 H 15.95735519 51.48848060 54.03515987 H 13.67074266 53.19610411 52.03918058 C 15.76284206 52.97020957 51.75110345 H 15.87739014 53.78686907 51.02367511 C 16.23517205 53.42338733 53.11552930 C 16.64109373 54.74484454 53.32649975 H 16.62021489 55.45272505 52.49565859 C 17.07566674 55.16456391 54.58604055 C 16.69830499 52.94029819 55.44766826 H 16.72301129 52.23034349 56.27439944 C 17.10376881 54.26282409 55.64929991 H 17.44106011 54.58711637 56.63356745 H 17.38949570 56.19767874 54.73537537 NAME = C13H13ClN4O3S2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H13ClN4O3S2/c1-7(2)15-11-6-17(12(22)16-11)13(19)23-10-4-3-8(14)5-9(10)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,16,22) # SMILES : CC(NC1=NC(=S)N(C1)C(=O)Sc1ccc(cc1N(=O)=O)Cl)C # Smarts: Unknown # Reference code: BAYKIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 108, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.74927379 26.11631884 36.77429355 H 22.36911477 25.43262644 36.99014865 H 23.28307658 27.27139396 35.34640230 H 24.11770014 26.89411873 38.07258072 N 23.46831530 27.67794797 38.08247291 C 22.26621848 27.59342169 37.24772281 C 22.56922884 27.97701479 35.79388357 C 23.89027779 28.75119601 38.76024097 H 21.54540420 28.31412129 37.66252888 H 23.00134986 28.98369321 35.72879136 H 21.65096733 27.96003316 35.19222398 H 22.94712078 30.53373789 37.90604564 H 21.42751318 25.95096945 38.41110201 S 24.71123353 32.91823705 41.26527617 O 22.57775282 32.53056590 39.69620428 O 22.15238018 32.31913745 42.81115027 O 20.36070440 33.33684299 42.08194635 N 24.01272811 30.78641221 39.72746874 N 25.03382925 28.77511882 39.41042555 N 21.57014861 33.27380079 42.29938050 C 23.10777222 30.03098128 38.87220722 C 23.62400279 32.06104973 40.12004338 C 23.69982760 34.38589089 41.48035839 C 24.35830215 35.59579931 41.22291615 C 21.74002438 35.69186073 42.14731778 C 22.37964776 34.47047846 41.95516749 H 22.12168819 29.90441377 39.34565349 H 20.70730332 35.70548951 42.48651422 Cl 21.65744094 38.39754103 42.17078309 C 23.75454035 36.83104623 41.44308669 C 22.43950037 36.87022916 41.90516206 H 24.29280881 37.75526931 41.24230769 S 26.42186599 30.50727749 40.94246395 C 25.15254985 30.00725134 40.02182426 H 25.37423594 35.55734863 40.83084988 NAME = C16H12O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H12O6/c1-3-7-5-6-8-4(2)14(18)22-16(8)12-11(15(7,16)21-13(3)17)19-9(5)10(6)20-12/h5-6,9-12H,1-2H3/t5-,6+,9+,10-,11+,12-,15-,16+ # SMILES : O=C1O[C@]23C(=C1C)[C@@H]1[C@@H]4O[C@H]2[C@@H]2[C@@]53OC(=O)C(=C5[C@H]1[C@H]4O2)C # Smarts: Unknown # Reference code: BAZXIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.48183038 21.71353523 35.45536377 H 17.74933283 20.93483963 35.69016557 H 17.59899957 21.89846503 33.38136752 O 17.03367747 23.21545665 36.92764603 C 17.44894391 23.79862511 38.13856378 O 16.67911916 23.99523905 39.04357472 C 18.90651418 24.06792221 38.04865469 C 19.31422732 23.66400000 36.83120429 C 19.65623055 24.67249541 39.18192384 H 19.58091088 24.03952710 40.07733320 H 19.22561884 25.64655180 39.45341370 C 18.14823697 23.11119819 36.08403135 O 16.85694583 24.34842499 34.21305999 C 17.16237285 25.63593962 33.73566375 O 16.30717501 26.37989368 33.32884781 C 18.63182638 25.82910138 33.82790328 C 19.15242582 24.70119221 34.34594865 C 19.27889709 27.09202192 33.38262862 H 20.36500709 27.06764924 33.52940597 H 18.86915061 27.95044763 33.93323810 H 19.07267257 27.27842026 32.31924023 C 20.50655336 24.19963351 34.64649908 C 20.69184056 22.74239523 34.04552524 O 19.60176748 22.25593276 33.28230077 C 18.38810591 22.31440477 34.01569002 C 18.05188429 23.72882790 34.60425042 H 21.73290048 21.65260520 35.73046158 H 20.71641360 24.81288172 38.94093862 C 20.60232394 23.58598369 36.11684326 H 21.45590734 23.94553540 36.70070664 C 20.78546485 22.14239009 35.48311427 H 21.30606518 24.90580815 34.39975109 H 21.58252933 22.61633426 33.42143471 NAME = C12H9N2O6P:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H9N2O6P/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H,(H,19,20) # SMILES : O=N(=O)c1cccc(c1)P(=O)(c1cccc(c1)N(=O)=O)O # Smarts: Unknown # Reference code: BECPOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.33356832 19.59716949 20.16425402 C 18.71990180 20.70821352 22.47065407 C 17.34580900 20.62138015 22.71594776 H 16.62306823 20.90500089 21.95327981 O 14.69499484 20.42281677 23.32891816 C 19.63251887 20.32343759 23.46529094 H 20.70425106 20.38327141 23.27664129 C 16.91874047 20.15131328 23.95371282 O 15.11284793 19.62136702 25.31988462 N 15.45929464 20.05761522 24.22111119 C 17.80973590 19.76551302 24.95205934 H 17.42235503 19.40466494 25.90204289 C 19.17748393 19.85398685 24.69755830 H 19.89090307 19.55438707 25.46413302 P 19.25124061 21.35745422 20.85354735 C 20.02460769 22.96632848 21.16869904 O 18.13590001 21.39426366 19.87736950 C 19.26083950 24.11123471 20.89918540 H 18.26378404 23.99466638 20.47451430 C 21.31445278 23.09584474 21.69284771 C 21.80684651 24.37262075 21.93939418 C 21.06295111 25.52199626 21.67994487 H 21.49733927 26.49675904 21.88943898 C 19.78085287 25.38133755 21.15359212 H 19.18472579 26.26673681 20.93724916 H 21.94747307 22.23600192 21.89751788 N 23.17495372 24.51151891 22.49984596 O 23.79352540 23.47597143 22.75067819 O 23.60056016 25.65244345 22.68108849 NAME = C15H19NO4(3):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H19NO4/c1-20-13-9-5-4-8-12(13)16-14(17)10-6-2-3-7-11(10)15(18)19/h4-5,8-11H,2-3,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1 # SMILES : COc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O # Smarts: Unknown # Reference code: BECVAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.70707381 9.41937364 16.83587526 N 22.64854467 9.81120887 21.64890153 C 21.74068330 10.91485600 19.64416620 C 22.32679908 10.77554277 18.21964770 C 21.25112810 11.08672612 17.15319653 C 19.98426846 10.24819255 17.34826653 C 19.41403650 10.42298312 18.75971506 C 20.45438379 10.09607429 19.84066014 C 22.86795874 10.75064056 20.67754826 C 22.95663112 9.41404893 17.97532894 H 21.47019715 11.98184987 19.73564312 H 23.14378826 11.50428756 18.11793741 H 21.67175432 10.94060764 16.14958809 H 20.99910577 12.15608546 17.23829942 H 19.23322543 10.53197800 16.59672597 H 20.21094786 9.18327684 17.17219164 H 19.07315447 11.46502980 18.88555383 H 18.52626615 9.78831960 18.89508104 H 20.02718099 10.30824968 20.83279539 H 20.68359037 9.01988592 19.80041203 H 21.82051654 9.23270853 21.54580746 O 21.80058925 7.82520355 23.10205825 C 21.28670713 6.70614898 23.81538190 H 20.34063886 6.45021562 23.32825689 H 21.97150280 5.84575303 23.75799992 H 21.09789680 6.95452230 24.87161921 O 23.87442202 11.45396382 20.60732989 H 24.06946387 8.51601675 16.75397221 H 25.05077724 10.84600934 22.41668276 C 23.47788630 9.42275039 22.70816014 C 23.01129757 8.34114674 23.49689861 C 23.76097395 7.87959856 24.57577634 C 24.98199214 8.49000370 24.88456615 C 25.44414051 9.55319339 24.11554538 C 24.69968231 10.02183931 23.02993570 H 23.40401449 7.04827981 25.17994487 H 25.56349772 8.12379783 25.72997919 H 26.39460595 10.02945291 24.35304439 NAME = C12H15NS2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H15NS2/c1-8-7-15-11-5-9(12(2,3)4)10(6-14)13(8)11/h5-7H,1-4H3 # SMILES : S=Cc1n2c(C)csc2cc1C(C)(C)C # Smarts: Unknown # Reference code: BEFSUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 28.88648604 26.29154003 22.87853186 N 28.53068641 25.81151370 25.38687424 C 28.72856969 25.18071541 24.18260684 C 28.74376084 23.80175197 24.37040193 C 28.70592561 21.09722104 25.18333435 H 29.67872012 21.20614298 24.68344172 H 27.91285447 21.15239243 24.42434123 H 28.88251480 23.06981642 23.58619605 S 28.01625770 24.44908061 29.18266383 C 28.54981385 23.55012415 25.73477329 C 28.41114305 24.81528852 26.40858835 C 28.50959591 22.13568321 26.30544525 C 28.20320055 25.24644366 27.74075133 C 27.13497801 21.86605207 26.95473751 C 29.65411723 21.94393511 27.32389535 H 27.10222280 20.83670762 27.33986621 H 26.94464019 22.54547929 27.79366852 H 28.67259310 20.09034335 25.61970642 H 29.63743767 20.91506108 27.71131466 H 29.55443249 22.62609982 28.17616846 H 30.62813002 22.11269642 26.84399966 H 28.15914416 26.33247043 27.82038836 C 28.50128609 27.21186290 25.28027907 C 28.67982692 27.60785857 23.98978599 H 28.69937366 28.63137407 23.63434382 C 28.30161002 28.16008580 26.41474758 H 29.09152679 28.06879443 27.17328645 H 28.32391795 29.18462707 26.02618622 H 27.33436850 28.00860583 26.91393081 NAME = C17H15NO6:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H15NO6/c1-4-23-16(20)12-11(15(19)22-3)13-14(24-17(12)21)9-7-5-6-8-10(9)18(13)2/h5-8H,4H2,1-3H3 # SMILES : CCOC(=O)c1c(=O)oc2c(c1C(=O)OC)n(C)c1c2cccc1 # Smarts: Unknown # Reference code: BEMAON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 46.50589663 48.82944369 37.06083702 C 47.68812152 49.21755869 37.70410586 C 45.87859615 47.58452608 37.38072793 C 44.73302769 47.52541952 36.55179051 O 43.82074571 46.54207009 36.50254444 C 42.69418985 46.64478771 35.63816474 C 42.61923249 47.86499235 34.84003350 C 43.60021954 48.84185508 34.86158718 C 44.68028896 48.67662240 35.76180886 C 46.05405561 50.80968856 35.57952705 O 41.93256743 45.70807842 35.61802255 C 41.40255794 48.00407903 33.97997150 O 40.26288755 47.96786392 34.38545238 O 41.75618402 48.20091177 32.68249299 C 40.65612276 48.45961984 31.76950715 C 41.24655887 48.65397962 30.39025945 C 43.54056394 49.99482419 33.89779443 O 42.44096729 50.74945315 34.10560319 C 42.24177527 51.81787917 33.15425588 O 44.38302096 50.20923001 33.05164075 H 48.18994981 50.15474166 37.46867417 H 46.39265103 50.77918059 34.53661697 H 46.83166229 51.26339325 36.20037724 H 39.96039868 47.61045775 31.81120415 H 41.95617299 49.49162535 30.37304315 H 42.14111023 51.40757275 32.14201069 H 41.31896294 52.31293883 33.46601135 H 45.16112834 51.44616581 35.64381243 H 40.11340806 49.34842589 32.12411746 H 41.77637985 47.75274628 30.05731651 H 40.44517295 48.86650449 29.67034639 H 43.08619222 52.51739165 33.17577355 C 48.21930511 48.35782977 38.65851457 C 47.60468390 47.12835927 38.98095464 C 46.43730114 46.73243382 38.34896845 H 48.05916792 46.48644323 39.73426425 H 49.13934132 48.64135979 39.16895690 H 45.95481173 45.78566068 38.58743345 NAME = C18H15N3(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H15N3/c1-21-16-9-4-2-7-14(16)18(13-20,11-6-12-19)15-8-3-5-10-17(15)21/h2-5,7-10H,6,11H2,1H3 # SMILES : N#CCCC1(C#N)c2ccccc2N(c2c1cccc2)C # Smarts: Unknown # Reference code: BEQBEF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 28, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.94367464 36.34798213 46.08041090 H 40.62213117 35.34461029 47.39374353 H 40.02454538 36.99517564 47.72554595 H 44.46126165 35.69935916 42.26294259 N 41.83839113 36.96647875 46.69649392 N 46.44609411 39.39439625 45.51068189 C 44.52602548 38.82126800 48.43932997 C 44.19671764 38.61712983 49.77882220 C 43.05935997 37.87536597 50.09381610 C 42.26898235 37.32588004 49.08699679 C 42.05950513 35.58305716 44.68103489 C 42.75661646 35.25910436 43.51943662 C 43.90546833 35.96254699 43.16127664 C 44.33534137 37.01658292 43.96720718 C 43.97486081 38.61107151 45.94516390 C 43.73418042 38.29886837 47.41861124 C 42.59725755 37.52639960 47.73557442 C 42.49147462 36.64040173 45.50014361 C 43.63223496 37.37768986 45.11597167 C 45.36423587 39.02310837 45.71696674 H 45.40723736 39.40806695 48.17851473 H 44.82109258 39.03776961 50.56524916 H 42.78739209 37.70341560 51.13495450 H 41.41026381 36.71689941 49.35958379 H 41.19370696 34.98848433 44.96273864 H 42.40458023 34.43259845 42.90264268 H 45.22755746 37.58077131 43.69416044 H 42.01271987 39.52256523 45.77050711 H 42.95040069 39.38007654 43.41442337 N 41.48864598 42.16631441 43.51701698 C 43.04634277 39.81783153 45.54957129 C 43.16533909 40.23422307 44.07411819 C 42.24084573 41.31154566 43.75002244 H 43.29198034 40.66463670 46.20346149 H 44.18943758 40.56693443 43.84473126 NAME = C12H18O2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)11(2,3)8-10(13)14-12/h4,6,9H,5,7-8H2,1-3H3/t9-,12+/m0/s1 # SMILES : C[C@@H]1CC[C@@]2(C=C1)OC(=O)CC2(C)C # Smarts: Unknown # Reference code: BEQMUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.90438165 17.51505708 13.78299594 H 9.76307287 17.50122952 13.08251775 C 8.95190716 16.23805589 14.62919495 H 9.03602486 15.35533024 13.97852376 H 8.00356894 16.13754274 15.18085318 C 10.11349130 16.26698707 15.62202171 C 7.62508164 17.60266257 12.94109941 H 7.52524755 16.72519122 12.28753016 H 6.73599597 17.64659552 13.58601295 C 9.34668872 17.59449268 18.84841429 O 8.63528999 17.48019371 19.81654719 C 9.52573007 18.68485571 15.92316107 H 9.54009255 19.60732095 16.50756753 C 9.05690439 18.72078218 14.67049880 H 8.73360096 19.68122263 14.25844838 H 7.62382450 18.49821924 12.30430660 C 11.32095409 17.68494324 17.46286601 C 10.01964928 17.43310482 16.60521536 H 10.15876440 15.32789570 16.18760739 H 11.06337541 16.35664800 15.06920016 C 12.02097606 16.36340254 17.83250452 H 11.33826445 15.65031347 18.31423652 H 12.46381933 15.87311561 16.95638108 H 12.83571101 16.57001721 18.53998436 H 11.28690358 18.11072869 19.64640324 C 12.32442738 18.61302052 16.77302767 H 11.89664884 19.59766314 16.54848882 H 13.20250474 18.76524867 17.41580559 H 12.68016457 18.18098532 15.82686987 C 10.69863327 18.28028591 18.73723768 H 10.53109726 19.36550926 18.65783862 NAME = C10H8O2(2):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3 # SMILES : COC(=O)c1ccc(cc1)C#C # Smarts: Unknown # Reference code: AYOHIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.32034344 34.06873718 38.12209153 C 26.33732768 32.34133318 38.92627175 C 26.35023231 31.63855919 37.69054058 C 26.36099836 31.03838327 36.63640757 H 26.37094448 30.50829861 35.70772990 O 25.73579331 35.64375789 42.63483572 O 26.80287740 33.95228207 43.70790653 C 26.30981221 33.73147341 41.36923239 C 25.74527339 34.30849325 40.22181502 H 25.29630565 35.29755929 40.28270030 C 26.90339937 31.76679773 40.08267663 H 27.35175240 30.77671741 40.01814259 C 26.88761853 32.45641529 41.28653426 H 27.32170324 32.02230778 42.18610541 C 26.32459882 34.41855278 42.69016541 H 25.15986311 35.80180146 44.64330580 C 25.71610163 36.36313707 43.88226964 H 25.21866075 37.31194803 43.66329738 H 26.73702251 36.53648705 44.24461072 NAME = C6H8O4(2):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C6H8O4/c7-3-4-2-1-8-6(10-4)5(3)9-2/h2-7H,1H2/t2-,3-,4+,5-,6+/m0/s1 # SMILES : O[C@@H]1[C@@H]2O[C@@H]3[C@H]1O[C@H]2OC3 # Smarts: Unknown # Reference code: BERZUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 44.88895815 39.11261099 45.03555623 H 44.49563161 41.00357280 44.23603741 C 45.34250307 38.25807169 42.97190797 O 45.95880867 37.41937320 42.02378111 H 46.87290252 37.74931152 41.93506555 C 45.76979299 38.12700073 44.45530110 C 47.20929671 38.75775542 44.45345274 H 45.65057061 37.16623865 44.96232530 H 48.03154221 38.03679393 44.52446523 C 45.86685435 39.71078930 42.96626868 O 47.27366099 39.44536605 43.16418717 H 45.73167393 40.33063845 42.07578244 C 45.32112807 40.29046913 44.32455207 C 47.28664179 39.88678265 45.48028596 O 46.35014799 40.90939333 45.06529269 H 48.28156731 40.34849738 45.48492338 H 47.03918895 39.53244035 46.49412788 NAME = C13H15N3O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H15N3O/c17-13-5-2-1-4-12(13)10-14-6-3-8-16-9-7-15-11-16/h1-2,4-5,7,9-11,17H,3,6,8H2/b14-10+ # SMILES : Oc1ccccc1/C=N/CCCn1cncc1 # Smarts: Unknown # Reference code: BESLOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.29993884 39.90851492 28.70847655 H 29.90582399 34.88511347 30.55727530 C 21.40134974 39.74671074 31.67909883 H 21.70164638 40.11460312 32.65607161 N 20.94208856 40.48014980 30.68138647 C 21.01393352 38.30461445 30.05990837 H 20.95547363 37.34792425 29.55432779 N 21.46160957 38.41596461 31.36084914 C 22.00209789 37.34540469 32.19049934 C 23.35857463 36.82815352 31.70278416 H 23.68055383 36.01249875 32.36711455 H 23.25258187 36.39068948 30.69873468 C 24.44285479 37.91058294 31.66625714 H 24.14324165 38.73138722 30.98914152 H 24.55573927 38.34100644 32.67599985 N 25.71643917 37.34241535 31.27224884 C 26.29544444 37.77209850 30.20116776 H 25.83761660 38.57573201 29.59584805 C 27.55586601 37.23446438 29.74129418 C 28.15907170 37.73387770 28.57130006 H 27.65497199 38.53416636 28.02597318 C 29.36641048 37.22745184 28.11465510 H 29.82390773 37.62182604 27.20889054 C 29.99227493 36.19862543 28.83605539 H 30.94186727 35.79413088 28.48456809 C 29.42378523 35.68322946 29.99418605 C 28.20207489 36.18953681 30.46511963 O 27.66474404 35.68291527 31.58329514 H 26.79445811 36.19648106 31.73247938 H 21.27508037 36.52166790 32.22443250 H 22.08625662 37.74331868 33.21163791 NAME = C18H17NO3(4):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H17NO3/c1-2-3-9-15-16-12-14(19(20)21)10-11-17(16)22-18(15)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3 # SMILES : CCCCc1c(oc2c1cc(cc2)N(=O)=O)c1ccccc1 # Smarts: Unknown # Reference code: BESZIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.84287665 23.26024878 26.63799615 H 22.10208985 23.02031909 27.40019379 C 26.19015655 21.28358075 21.73823108 C 26.42187971 19.77143395 21.72950347 H 27.50544769 19.57125775 21.69748544 C 25.73461428 19.06394330 20.56121155 H 26.09915844 19.44243141 19.59555568 H 25.91715436 17.98133989 20.58308189 H 24.64606912 19.21765281 20.58535995 H 25.10844140 21.49492238 21.77460527 H 26.54435312 21.72014079 20.79041335 H 26.06587624 19.34494164 22.68214907 H 26.55402769 21.55194001 23.86479397 H 27.96935873 21.80413582 22.85379896 C 28.89522023 25.53238899 20.66080737 N 29.98266363 25.46906892 19.66365315 C 28.43092115 24.33965298 21.20802809 H 28.87079087 23.39507763 20.89682269 O 30.42223457 24.35508602 19.36374773 O 30.38924078 26.53260929 19.18765587 C 28.38058954 26.79311189 21.00724555 H 28.79953557 27.67580288 20.53153050 C 27.35581399 26.89203687 21.94277176 O 25.90747785 25.57751890 23.41485459 C 27.39884059 24.42938978 22.14646318 C 26.89295421 25.70051849 22.48950611 C 24.75968494 23.87839690 24.67035153 C 25.76533227 24.21100238 23.67200032 C 26.66085191 23.47306646 22.93107738 C 26.88540022 21.99433665 22.91401652 C 24.12341220 22.62261908 24.68598539 H 24.34205245 21.89085633 23.91129800 C 24.40127365 24.82516079 25.64984105 H 24.87942308 25.80292815 25.64554162 C 23.45395159 24.51612011 26.62114725 H 23.19311150 25.26039633 27.37337416 C 23.18028136 22.31838702 25.66432343 H 26.93750387 27.85357149 22.23355855 NAME = C11H16Cl2O5:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C11H16Cl2O5/c1-4-18-6-5-9(12)7(14)8(15)10(6,13)11(9,16-2)17-3/h6,8,15H,4-5H2,1-3H3/t6-,8+,9+,10-/m1/s1 # SMILES : CCO[C@@H]1C[C@]2(C([C@]1(Cl)[C@H](C2=O)O)(OC)OC)Cl # Smarts: Unknown # Reference code: BEWGOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.07850441 35.86589111 21.06351294 H 22.55067285 34.90301109 21.02314023 H 22.91755331 36.40258120 20.11998322 H 22.69440468 36.45965194 21.89979453 O 25.47329419 31.68893756 20.53056538 H 26.11892863 31.60135363 19.80142856 C 28.01936811 31.02494416 17.08149430 H 28.73417755 30.88928139 16.25954454 H 27.08252982 30.52161018 16.81115092 H 28.43117999 30.53878760 17.97539334 O 26.83417174 32.63224730 18.39245725 O 25.25390119 36.37980277 19.23341680 C 25.19774815 34.00674923 19.54962496 C 25.32413874 33.05622628 20.76816212 C 25.32031686 35.41805042 20.24708895 C 27.52999664 34.72409851 19.57016394 H 28.39128424 34.08754752 19.80662769 H 27.88934578 35.63687283 19.08190996 C 26.73676305 35.09177462 20.83981148 C 27.78436873 32.50011731 17.32808598 H 28.72762835 33.00865866 17.59813158 H 27.37975174 32.99831667 16.42856821 C 26.48178729 33.97720060 18.68924254 H 26.29900451 34.52528728 17.75290471 C 25.50191917 37.74731801 19.60240802 H 25.00207197 38.35520883 18.84046231 H 26.57808616 37.96814473 19.60302935 H 25.08846127 37.97964907 20.59200026 Cl 27.51941872 36.30143511 21.87120285 O 24.47875211 35.67728918 21.33178219 O 27.07728956 33.29831531 22.49522182 H 24.42425354 33.17923531 21.39143926 C 26.47572408 33.75038306 21.55646453 NAME = C15H14N2O2(3):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H14N2O2/c16-8-12-11-7-15-14(18-9-19-15)6-10(11)3-5-17-4-1-2-13(12)17/h6-7H,1-5,9H2 # SMILES : N#CC1=C2CCCN2CCc2c1cc1OCOc1c2 # Smarts: Unknown # Reference code: BEXYAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.36269334 27.18824373 35.02152376 C 23.98603474 27.71417086 36.23857284 C 23.99427481 26.71738498 37.20998001 C 23.34663094 29.31792335 37.89851507 C 23.67312986 29.01729260 36.55965788 C 22.96941493 30.73383387 38.23180893 C 24.35370607 25.76399779 35.22789897 H 23.00271740 31.33724240 37.31485905 H 23.65695609 29.79587758 35.79788587 H 23.42473195 25.34100942 34.80178196 C 23.70603383 26.98089005 38.52805431 C 23.08452736 28.57852318 40.31720636 N 23.55728329 30.99863666 40.62403279 C 23.38195266 28.31494167 38.89343139 C 23.20133088 29.75395560 41.04394143 N 22.39024878 26.51824577 41.72934529 C 23.88961433 31.39546873 39.27067018 C 22.69962305 27.45049252 41.09415682 C 22.98851542 29.81321325 42.54366832 C 23.72705369 31.94464835 41.72739665 C 22.90634589 31.31477165 42.85351816 H 23.73170125 26.19027591 39.27545155 H 21.93499568 30.78841578 38.60781025 H 22.10159500 29.25076648 42.85511123 H 23.77822737 32.48929485 39.22831960 H 23.36872229 32.93939834 41.42566035 H 23.84967564 29.34354462 43.04594251 H 21.86501513 31.65882959 42.79060462 H 23.28738670 31.56998573 43.84841694 H 25.24603114 25.32460750 34.76492549 H 24.94306924 31.16736966 39.03394501 H 24.79497341 32.04297397 41.99817624 NAME = C14H13Cl3N2O5:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H13Cl3N2O5/c1-23-12(21)10-8-5-3-2-4-7(8)9(11(20)18-10)19-13(22)24-6-14(15,16)17/h2-5,9-10H,6H2,1H3,(H,18,20)(H,19,22)/t9-,10+/m1/s1 # SMILES : COC(=O)[C@H]1NC(=O)[C@@H](c2c1cccc2)NC(=O)OCC(Cl)(Cl)Cl # Smarts: Unknown # Reference code: BIBQUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 112, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.34057099 22.50810331 19.24721736 H 10.22353390 21.06956456 20.40636164 H 10.46655267 23.10559565 18.99028124 Cl 13.05560837 14.65244490 22.66410770 Cl 11.64003273 17.13595067 23.23037896 C 13.00522004 16.09095609 23.72445880 Cl 12.77753324 15.57071549 25.42487675 H 15.13072526 16.18133902 23.99237330 O 14.62154960 17.28187279 22.34306882 O 14.39359516 19.48588331 22.98811822 O 16.45681549 19.13315554 18.83760678 O 16.40668230 23.04541991 20.48948033 O 15.53452289 24.75883974 19.27649911 N 14.64785116 18.88128272 20.78480344 N 15.91250327 21.29661954 18.37936635 C 15.09182249 22.48115054 18.56202885 C 13.71928976 22.10913367 19.09541107 C 13.58935569 20.97752618 19.91152889 C 14.85253761 20.22208639 20.29331910 C 15.82209261 20.14957394 19.10379441 C 12.32510679 20.60455773 20.37089634 C 12.59763441 22.87598293 18.77115597 C 15.70894888 23.57451467 19.46335100 C 16.93977062 24.00229614 21.43404829 C 14.54425155 18.64681345 22.11873702 C 14.33335302 16.86123111 23.66645182 H 14.97238784 22.96326953 17.58361608 H 16.57836165 21.27799827 17.61395845 H 15.02584604 18.14060735 20.19511758 H 15.36019245 20.80813424 21.08104242 H 12.22033851 19.71740458 20.99305927 H 12.71227086 23.75971308 18.14272297 H 17.63553956 24.68553754 20.93308273 H 16.12627354 24.58079881 21.88751767 H 17.45787280 23.40501728 22.18832213 H 14.26987979 17.72888497 24.33639831 NAME = C10H12O3(2):GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H12O3/c11-8-3-1-2-7(6-8)9-4-5-10(12)13-9/h4-5,7,9H,1-3,6H2/t7-,9+/m1/s1 # SMILES : O=C1CCC[C@H](C1)[C@@H]1C=CC(=O)O1 # Smarts: Unknown # Reference code: NAJBOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.16171428 23.66847347 20.81018757 H 10.92435722 23.11310191 21.73402887 C 11.41126686 25.14622477 21.17558725 H 11.75966548 25.67166492 20.26757221 C 9.98746383 23.50576375 19.85732785 C 10.12024972 25.82414332 21.65672684 H 9.80957363 25.36791644 22.60989621 H 10.31715599 26.88636372 21.86755043 C 8.99664677 25.69543998 20.62522310 H 9.27067301 26.24246167 19.70837640 H 8.07878116 26.16654587 21.00391944 C 8.71504571 24.22491415 20.26625100 H 8.31040980 23.70724794 21.15359668 H 7.98110460 24.12763805 19.45756437 O 12.21741512 24.65194571 23.44482139 H 12.04150505 23.19918844 20.35422502 C 14.24890530 23.81809492 22.71996758 H 15.14538558 23.20688860 22.73999279 C 13.86785010 24.71900940 21.80879372 H 14.39305148 25.01009022 20.90119903 C 12.54807391 25.30735757 22.20541999 H 12.65767281 26.38540231 22.42597644 C 13.21771449 23.74447199 23.77906836 O 13.16079216 23.06502252 24.77388622 NAME = C14H18N4Se2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H18N4Se2/c1-17(2)11-5-7-15-13(9-11)19-20-14-10-12(18(3)4)6-8-16-14/h5-10H,1-4H3 # SMILES : CN(c1ccnc(c1)[Se][Se]c1nccc(c1)N(C)C)C # Smarts: Unknown # Reference code: BIKKEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.74815527 17.92853205 25.34364786 H 22.91477976 19.02700475 23.46009671 N 21.38763259 18.08498538 25.48757764 C 20.67524606 18.98837436 24.59999476 H 20.81455343 18.69765127 23.54874674 H 19.60459031 18.93205625 24.82259738 C 20.74152857 17.69787225 26.72827674 H 21.04691669 18.32546978 27.58541464 H 19.65695589 17.78717109 26.60710862 H 20.96095519 16.65016689 26.97495661 C 22.45780616 23.43621656 23.53603261 H 22.08645440 24.28817060 24.09973543 C 21.58671414 22.58165013 22.81785765 C 22.19867557 21.51514753 22.11917374 H 21.61215050 20.79105166 21.55881585 N 20.22375223 22.75101871 22.82505056 C 19.63803400 23.91584530 23.46447865 H 19.91719794 24.85926699 22.96361692 H 18.54775881 23.82572980 23.43852650 H 19.94166422 23.98487415 24.51926191 C 19.38606681 21.91932905 21.97992245 H 19.51134926 20.85206575 22.21855093 H 18.33708434 22.17744032 22.15335550 H 19.60091599 22.05656276 20.90597582 H 21.00079196 20.03886942 24.70625330 Se 25.90145161 19.03902975 22.73105304 C 24.80243653 18.27202264 24.13823904 N 25.55785993 17.61991093 25.02274411 C 24.90387767 17.11550751 26.08177945 H 25.51854931 16.58355059 26.81218244 C 23.53693047 17.23559582 26.29506274 C 23.43088301 18.46417142 24.23109289 Se 24.32828383 19.84460308 21.20685414 C 23.58301492 21.36994731 22.18905584 N 24.40513952 22.16239184 22.86670673 C 23.82171988 23.17517378 23.52750909 H 24.49663252 23.82824867 24.08667785 NAME = C18H15NO4(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H15NO4/c1-11-3-5-12(6-4-11)19-18(21)17-10-15(20)14-8-7-13(22-2)9-16(14)23-17/h3-10H,1-2H3,(H,19,21) # SMILES : COc1ccc2c(c1)oc(cc2=O)C(=O)Nc1ccc(cc1)C # Smarts: Unknown # Reference code: BILCUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.90332184 30.98170200 30.50251546 H 16.37768763 30.50713878 29.66456706 H 16.16744890 31.59369609 31.04658290 H 17.23560579 30.19050170 31.18763579 C 20.19964653 33.44419374 29.13712949 C 20.17281748 32.94430826 30.44938120 H 20.98903071 33.18197845 31.13476955 C 19.11983930 32.14725294 30.88020124 H 19.12452134 31.76922726 31.90374829 C 18.05786709 31.82056611 30.02417900 C 18.10291915 32.32394247 28.71861800 C 19.14885885 33.12545384 28.26429256 H 19.16346813 33.50295989 27.24659403 O 23.53170131 35.59728823 28.76228398 O 20.86776079 34.79851041 26.56969825 O 24.97033423 37.67034967 25.51285323 O 27.13809727 36.76409738 31.50431811 N 21.29841836 34.24114279 28.77410700 H 21.99252709 34.39242985 29.50040874 C 22.85747464 35.62964322 27.57333417 C 23.29466542 36.29820914 26.48191591 H 22.68720905 36.26455220 25.58053358 C 24.54518184 37.05086091 26.49197450 C 25.25498634 37.00122334 27.78634512 C 26.47358121 37.66366092 27.98876643 H 26.88411575 38.22318913 27.14837026 C 27.13594226 37.61413525 29.20505095 H 28.07964096 38.14038762 29.32585511 C 26.57583645 36.88013844 30.27211037 C 25.36208283 36.20898528 30.10133469 H 24.92985880 35.64304255 30.92409288 C 24.72403122 36.27922737 28.86883214 C 21.56879261 34.84947132 27.57526403 C 28.38041007 37.42603431 31.74643415 H 28.63651584 37.19661591 32.78492071 H 28.28572524 38.51597111 31.62662216 H 29.17354330 37.04825887 31.08346321 NAME = C18H16N2O2(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16N2O2/c1-12-3-7-14(8-4-12)19-16-11-17(21)20(18(16)22)15-9-5-13(2)6-10-15/h3-11,19H,1-2H3 # SMILES : Cc1ccc(cc1)NC1=CC(=O)N(C1=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: BIMTIB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 73.18854874 74.00914820 72.58665944 N 76.39530075 73.07922058 71.42243561 C 71.83537940 73.73361918 72.91901025 C 70.82640740 74.63016554 72.55316394 C 69.50381403 74.35703647 72.89333473 C 69.15039281 73.19053461 73.58347458 C 71.50619148 72.56831047 73.61958418 C 74.09770380 73.09973266 72.09287533 C 75.40445762 73.84771068 71.91418132 C 75.22799100 75.14014176 72.31024527 C 77.72706116 73.35818647 71.10700418 C 78.51495058 72.29701915 70.62583095 C 79.84591525 72.50121206 70.29288333 C 80.44725921 73.76372205 70.42378268 C 79.65110685 74.80944874 70.90121818 C 78.31106814 74.62458450 71.24131545 C 81.89345166 73.97307046 70.06480114 H 68.72773571 75.06968329 72.61006808 H 67.24717749 72.28208939 73.11624911 H 76.07743737 72.11913038 71.26463812 H 78.07065057 71.30625591 70.51546964 H 80.43419973 71.66043151 69.92209569 H 82.09219181 73.68955048 69.02125695 H 82.55430805 73.36069109 70.69556026 H 82.18977639 75.02143354 70.18987684 C 70.17678993 72.30454179 73.93715409 C 67.71316603 72.88460492 73.91113723 H 69.93434651 71.39067945 74.48182776 H 72.28775330 71.86959540 73.91010384 H 67.11981588 73.80182820 74.01538370 H 67.62563692 72.31368430 74.84456814 O 73.28531767 76.28339368 73.19074220 C 73.84518604 75.29816723 72.75149811 H 71.07869157 75.54216068 72.01750862 H 75.91716443 75.97293402 72.34255540 H 80.08546941 75.80386298 71.01305109 H 77.73435969 75.46916351 71.60426591 NAME = C14H18O6(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H18O6/c1-7-9(11(15)17-5)19-14(4)8(2)10(12(16)18-6)20-13(7,14)3/h1-6H3/t13-,14-/m1/s1 # SMILES : COC(=O)C1=C(C)[C@@]2([C@@](O1)(C)C(=C(O2)C(=O)OC)C)C # Smarts: Unknown # Reference code: BIMXEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 32.35897995 34.08921142 20.73554987 H 32.48362196 34.25176431 19.65810980 H 31.42888879 33.52933194 20.89429191 H 31.37512086 33.48470611 23.38978565 O 31.01409838 36.12392069 23.38014364 O 28.95471305 37.66493676 23.66491279 O 28.62677734 37.92200400 21.43077337 C 31.12947717 36.29573980 21.08237436 C 30.48342805 36.62760663 22.22238903 C 30.83375164 36.66720463 19.67241117 H 30.06024939 37.43798663 19.61926399 H 30.48088305 35.79638158 19.09666967 H 31.74783048 37.02868938 19.17835522 C 29.26767175 37.46536685 22.36157906 C 27.78435747 38.47570275 23.88478339 H 27.92325870 39.47844402 23.46158284 H 27.66965888 38.52834208 24.97073092 H 26.90182091 38.01484691 23.42374034 C 32.26286732 35.42926367 23.02114446 C 32.22073309 34.08921141 23.73974848 H 32.09609108 34.25176431 24.81718855 H 33.15082426 33.52933194 23.58100644 H 33.20459218 33.48470611 21.08551270 O 33.56561465 36.12392071 21.09515471 O 35.62499999 37.66493675 20.81038556 O 35.95293576 37.92200392 23.04452499 C 33.45023589 36.29573978 23.39292400 C 34.09628498 36.62760665 22.25290933 C 33.74596140 36.66720463 24.80288718 H 34.51946364 37.43798663 24.85603435 H 34.09883000 35.79638158 25.37862869 H 32.83188256 37.02868937 25.29694313 C 35.31204116 37.46536704 22.11371928 C 36.79535558 38.47570273 20.59051496 H 36.65645434 39.47844401 21.01371549 H 36.91005418 38.52834205 19.50456744 H 37.67789214 38.01484691 21.05155803 NAME = C18H16N4:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H16N4/c1-3-7-15-13(5-1)19-17-9-12-22-16-8-4-2-6-14(16)20-18(22)10-11-21(15)17/h1-8H,9-12H2 # SMILES : c1ccc2c(c1)n1CCc3nc4c(n3CCc1n2)cccc4 # Smarts: Unknown # Reference code: BIMZOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.49115718 26.73060796 23.50154918 C 25.53739921 25.80104289 23.47757936 H 20.69496446 27.50553790 22.10372524 H 26.08968277 25.61910301 22.55642219 N 23.98269902 27.52196852 22.48622823 C 21.84290776 28.46932797 25.30195759 C 24.07637166 26.29012923 25.89115028 C 23.77995582 26.96428067 24.70514215 C 20.40736823 27.92574729 25.07462617 C 25.83923674 25.12732697 24.65735151 C 25.11987997 25.36717951 25.84424164 H 22.17576439 28.21291017 26.31384300 H 23.52572881 26.46318260 26.81584126 H 19.91260224 27.79226777 26.04338163 H 20.47563205 26.93394243 24.60304828 H 26.64749524 24.39658358 24.66760047 H 25.38320324 24.81763166 26.74751120 N 22.83779277 27.93255571 24.38756311 C 20.69521682 28.60267203 22.04277448 C 18.46175293 30.78187077 21.45358179 C 18.75816876 30.10771933 22.63958992 C 22.13075635 29.14625271 22.27010590 C 16.69888785 31.94467303 22.68738056 C 17.41824461 31.70482049 21.50049044 H 20.36236020 28.85908982 21.03088907 H 19.01239577 30.60881740 20.52889081 H 22.62552234 29.27973223 21.30135044 H 22.06249253 30.13805757 22.74168379 H 15.89062935 32.67541642 22.67713160 H 17.15492135 32.25436834 20.59722088 N 19.70033181 29.13944429 22.95716897 C 19.52981718 28.85487990 24.30388274 C 18.04696740 30.34139204 23.84318289 C 17.00072538 31.27095711 23.86715271 H 21.84316012 29.56646210 25.24100683 H 16.44844182 31.45289699 24.78830988 N 18.55542556 29.55003148 24.85850384 NAME = C10H18N3S4:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H18N3S4/c1-6(2)13(7(3)4)8-11-9-12(5)10(14)16-17(9)15-8/h6-7,9H,1-5H3 # SMILES : CC(N(C1=N[C@@H]2[S@@](S1)SC(=S)N2C)C(C)C)C # Smarts: Unknown # Reference code: BINLIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 140, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.07030123 32.46213069 28.82718485 H 19.05154888 32.72847899 30.57667706 H 17.60164491 33.08947251 29.60602447 H 21.19322111 34.36126059 30.25071755 H 21.10982111 34.01980897 28.51633848 S 17.37469072 36.68816379 28.21573653 S 15.95477928 38.65872339 28.80402226 S 14.74051492 40.39239617 29.55599637 S 14.53166306 41.23398482 32.36623800 C 17.77941616 36.49839587 29.87184280 N 17.27586420 37.34330891 30.80098159 C 16.47107544 38.32098746 30.45304616 N 16.00339070 39.13532581 31.46319429 C 15.13992628 40.20841443 31.21261402 C 16.43389013 38.85264479 32.83342679 N 18.60256260 35.51625737 30.31367292 C 18.96263451 35.33461247 31.74619645 C 17.76549990 34.94850581 32.62104282 C 19.19089663 34.55548743 29.35743060 H 16.11781600 37.84519798 33.12484207 H 15.95939061 39.60474590 33.47202676 H 17.52484025 38.91967028 32.90414621 H 17.06209890 35.77926358 32.72957419 H 18.12134410 34.66029352 33.61943016 H 17.22830790 34.09342697 32.19196033 H 18.80368882 34.86797138 28.37760416 C 19.78710060 36.49702461 32.30879467 C 20.71719221 34.66972084 29.30912839 H 19.62867069 34.46142003 31.72896522 H 20.16533200 36.22781539 33.30425651 H 19.18811188 37.40790317 32.39960602 H 20.64894672 36.71183148 31.66464838 H 21.02244116 35.70002625 29.08747819 NAME = C10H15Cl3Si:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C10H15Cl3Si/c1-6-7(2)9(4)10(5,8(6)3)14(11,12)13/h1-5H3 # SMILES : CC1=C(C)[C@](C(=C1C)C)(C)[Si](Cl)(Cl)Cl # Smarts: Unknown # Reference code: BIPMES01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Si 36.50914443 22.46860278 24.08066432 Cl 36.43172404 24.10648282 22.81606711 Cl 36.43085895 20.83077324 22.81605368 Cl 38.35196759 22.46810455 24.99307577 C 33.71113882 22.46939108 24.60805059 H 33.58926514 23.35448876 23.97109711 H 33.58910895 21.58486126 23.97033375 H 34.30542891 25.19437321 25.09625185 H 34.30376282 19.74415409 25.09601184 C 35.06394511 22.46899173 25.33689978 C 35.32418193 23.66219873 26.23247227 C 35.32347835 21.27556706 26.23238489 C 35.75744992 23.19981990 27.44235583 C 35.75701081 21.73760136 27.44230462 C 35.10367486 25.09176271 25.84299873 C 35.10201079 19.84616977 25.84283610 H 34.81384961 25.69097997 26.71588636 H 34.81168182 19.24712362 26.71567471 H 36.00049979 25.56162994 25.41082579 H 35.99854670 19.37569002 25.41073132 C 36.18603258 24.01627249 28.61914106 C 36.18506726 20.92080950 28.61904564 H 37.25192457 23.85279266 28.84251690 H 37.25105170 21.08363186 28.84246152 H 36.04845075 25.08995426 28.44819424 H 36.04684263 19.84722255 28.44802189 H 35.62940034 23.74298053 29.52806830 H 35.62857627 21.19437749 29.52797645 NAME = C13H11N5O2S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H11N5O2S/c14-13(21)17-16-12(11-6-1-2-7-15-11)9-4-3-5-10(8-9)18(19)20/h1-8H,(H3,14,17,21)/b16-12- # SMILES : NC(=S)N/N=C(/c1cccc(c1)N(=O)=O)\c1ccccn1 # Smarts: Unknown # Reference code: BIXNUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 21.52102274 13.54857838 10.25813414 O 17.29479535 8.93434349 15.28703231 N 22.29615730 14.27633572 14.68866928 N 16.90164032 9.57393117 16.26406182 N 19.95854724 12.84560600 13.73663161 N 20.79047123 13.24521050 12.77616127 N 19.33537546 12.34214867 11.23862624 C 23.08920804 13.89935421 17.33432082 C 21.88517320 13.37538337 16.88139324 C 21.49602298 13.59206082 15.54355206 C 20.24478104 13.02543416 15.00532596 C 19.18137517 12.54633181 15.92592638 C 18.72410525 13.33027995 16.99989503 C 17.68716900 12.88935596 17.82242488 C 17.08044591 11.65612575 17.59554018 C 17.53614726 10.89019508 16.52465300 C 18.56765080 11.30891314 15.69264603 C 20.48538341 13.01256615 11.44652929 H 21.63025257 13.79262691 13.03376674 H 18.75568945 12.08504763 12.03203127 H 19.05009892 12.15847224 10.28812115 H 23.40333895 13.73536501 18.36498173 H 21.25488142 12.78870456 17.54614387 H 19.17012159 14.30852456 17.17879048 H 17.34119833 13.51866209 18.64148925 H 16.27176754 11.28319277 18.21895875 H 18.89137323 10.67289966 14.87282638 C 23.45195800 14.77371874 15.13916697 C 23.89160547 14.62602753 16.45326798 H 24.05379661 15.31187647 14.40388566 H 24.84088711 15.05552016 16.76894234 NAME = C16H14:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H14/c1-2-6-14-9-13(5-1)11-15-7-3-4-8-16(10-15)12-14/h1-8,11-12H,9-10H2/b13-11-,14-12-,15-11-,16-12- # SMILES : C1=C[CH][C]2C[C]([CH]1)[CH][C]1[CH]C=C[CH][C]([CH]2)C1 # Smarts: Unknown # Reference code: BMEANN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.14322391 41.72249034 36.98443081 C 30.38140579 41.47598682 36.40000737 C 30.73106710 40.45308337 35.47319186 C 29.91586478 39.46201341 34.93594780 C 28.67847913 39.05406822 35.49230464 C 27.61891995 38.64486155 34.66748787 C 26.25070211 38.69133957 34.97771660 C 25.27598465 38.76929141 33.95258770 C 24.07213412 39.45776030 34.06266804 C 23.72213065 40.47938327 34.99080204 C 24.50283226 41.02759130 36.00337828 C 25.66117040 40.41507506 36.54212245 C 26.74910600 41.18921896 36.97515093 C 28.54374887 39.34171228 36.96828702 C 25.70183894 38.91613447 36.36607244 H 28.94426483 42.74013185 37.33098221 H 30.21062907 39.03513040 33.97358133 H 27.86262169 38.51694131 33.60799785 H 25.52048976 38.33606894 32.97902953 H 23.37917719 39.34748370 33.22594121 H 22.80569671 41.02055837 34.74639905 H 24.25305012 42.03714977 36.34052809 H 26.57942861 42.27002235 37.01188324 H 27.90009446 38.64329856 37.49620359 H 29.53637231 39.26490263 37.42723698 H 24.67377897 38.53669065 36.39673843 H 26.25080045 38.39574657 37.14620306 H 31.12732919 42.26631445 36.50695716 H 31.70007486 40.59077473 34.98891939 NAME = C12H14O:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C12H14O/c1-3-11-4-2-9(13-11)10(5-6-10)12(11)7-8(1)12/h2,4,8-9H,1,3,5-7H2/t8-,9+,11-,12+/m1/s1 # SMILES : C1=C[C@]23O[C@@H]1C1([C@]43C[C@H]4CC2)CC1 # Smarts: Unknown # Reference code: NALDOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.10571054 31.78496724 41.32753372 C 13.22968141 31.36441032 40.18214382 H 12.40295658 32.01918359 39.90613869 H 13.69295562 30.85367993 39.33793309 C 13.15325244 30.63870001 41.50809469 H 12.27541149 30.79692124 42.13430135 C 14.39903707 35.52877454 41.64079610 H 14.73528575 35.75035106 40.61786302 H 14.00224295 36.46401901 42.06207895 C 13.36468103 34.41201370 41.58221781 H 12.65165987 34.41637344 40.75717957 C 12.92982365 33.72426683 42.86497023 H 11.95154291 33.24229858 42.84528509 H 13.18190548 34.15970775 43.83423052 C 14.00816446 33.12182714 42.02105598 O 16.10625307 32.94827240 41.12369852 C 15.48977268 33.46346004 42.33873766 C 15.57885563 34.97035320 42.47659742 H 16.55464940 35.34329216 42.14256510 H 15.47821172 35.23987451 43.53761463 C 15.65073343 31.59179200 41.30117494 H 16.03345234 30.94183330 40.50746145 C 16.07667853 31.29938777 42.73555684 H 16.28209582 30.31467890 43.14684995 C 15.98327100 32.47105693 43.37792154 H 16.09152603 32.67164939 44.44089434 NAME = C14H13NO5(3):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13NO5/c1-19-12(16)10-9-7-20-13(17)14(9,10)11(15-18)8-5-3-2-4-6-8/h2-6,9-10,18H,7H2,1H3/b15-11-/t9-,10-,14-/m0/s1 # SMILES : O/N=C(\[C@@]12C(=O)OC[C@H]2[C@H]1C(=O)OC)/c1ccccc1 # Smarts: Unknown # Reference code: BOBRAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.71433916 48.30342358 43.18402583 C 28.77004532 52.01156733 40.21971506 H 28.50241940 53.05946708 40.08493754 C 28.09071407 51.01719526 39.51076825 H 27.28913839 51.28772324 38.82343907 C 28.42663080 49.67778923 39.68550245 H 27.89741361 48.89751588 39.14059929 O 32.05105612 46.00218410 42.91885928 O 30.08102190 45.79831933 40.00164445 H 29.98592814 45.37882348 39.13139661 C 30.80439148 45.42657908 43.36608429 H 30.86674277 45.31102337 44.45463983 H 30.69887797 44.44302198 42.88843579 N 29.69690474 47.12151542 39.72356256 O 32.74509786 47.73944924 41.65449156 O 31.25546094 47.76260830 45.19175464 O 29.92967280 49.57279178 44.83300588 C 31.84799366 47.11529508 42.16116518 C 29.69343297 46.35266919 42.90579702 C 30.35787737 47.40217247 42.05664149 C 29.65660975 47.78738506 43.36685637 C 30.38839478 48.32404398 44.55303111 C 30.56980134 50.21853189 45.95347567 H 30.41548030 49.63943496 46.87224779 H 30.09457741 51.19985182 46.03180665 H 31.64677104 50.32208285 45.77327584 C 29.82993711 47.89682011 40.75039423 C 29.45212673 49.31232663 40.57359617 C 30.12868553 50.31696661 41.28428542 H 30.94221769 50.05159564 41.95756784 C 29.79032886 51.65640601 41.10340869 H 30.33094672 52.42655005 41.65323558 NAME = C10H11ClO3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C10H11ClO3/c1-2-14-6-8-4-9(11)3-7(5-12)10(8)13/h3-5,13H,2,6H2,1H3 # SMILES : CCOCc1cc(Cl)cc(c1O)C=O # Smarts: Unknown # Reference code: NALLOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 96, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.40666078 17.43428817 31.51528756 H 15.74877430 18.04257415 30.89847383 C 16.31262290 16.05058504 31.42989644 C 17.16452140 15.25981243 32.22820850 C 15.33281409 15.37104162 30.51466178 H 14.66791370 14.71145791 31.10818873 H 15.87907313 14.70568564 29.81590246 C 13.63406761 15.74327407 28.92117693 H 14.15941404 15.09242907 28.19579092 H 12.94026167 15.09980482 29.49593138 C 12.88168117 16.84895649 28.20928134 H 13.56932035 17.47871519 27.63033281 H 12.14296503 16.42080388 27.51904985 H 12.35169759 17.48617834 28.92880120 O 17.07688884 13.92391684 32.14844931 H 17.76671555 13.56820053 32.79393235 O 14.58218189 16.33568738 29.80683510 C 18.09705055 15.88308357 33.09925499 C 18.17190202 17.28891952 33.16687409 H 18.89014540 17.76073447 33.83731084 C 18.96670774 15.06208549 33.91345564 O 18.95506239 13.82089033 33.90439363 Cl 17.40240170 19.78836430 32.44257361 H 19.67865647 15.59898185 34.57810407 NAME = C14H14N2O4S(3):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H14N2O4S/c1-20-14(19)10-7-21-11(15-10)6-16-12(17)8-4-2-3-5-9(8)13(16)18/h2-5,10-11,15H,6-7H2,1H3/t10-,11+/m0/s1 # SMILES : COC(=O)[C@@H]1CS[C@@H](N1)CN1C(=O)c2c(C1=O)cccc2 # Smarts: Unknown # Reference code: BOGYEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 8.72016343 30.29082846 28.86820778 H 8.09138142 29.85282056 29.65368144 H 9.29067921 29.47900506 28.39828030 C 7.86634382 30.98792686 27.78293027 C 5.50309772 30.59932952 28.70388201 H 4.43703901 30.56301349 28.45828383 H 5.65286339 30.02474304 29.62543112 O 5.20246136 31.98037365 31.17232327 O 6.89846373 33.39794425 30.66050787 N 7.30228128 32.24348118 28.21876112 H 7.20393355 32.86640730 27.42301433 H 8.48049147 31.15460671 26.89184672 C 5.99071270 32.44231592 30.37278240 C 6.91972106 33.81649335 32.04247844 H 5.94745164 34.23104179 32.33565191 H 7.70048965 34.58030140 32.09780771 H 7.16472333 32.96491362 32.68811801 C 6.00606795 32.06271265 28.88542687 H 5.28215062 32.75197950 28.42118902 O 8.70529879 30.98769852 31.68336693 N 9.61869593 31.20440498 29.54911500 C 10.46334390 32.61220488 31.17277309 O 10.88183441 31.94117014 27.73452400 C 11.12536031 32.89954416 29.97684697 C 10.58332133 32.00273460 28.91453241 C 10.75001972 33.29795906 32.34403036 H 10.22919679 33.06327658 33.27176002 C 12.09999931 33.88409818 29.90765820 H 12.61077369 34.10094427 28.97019949 C 9.48103935 31.52361350 30.91213617 C 11.73031318 34.29694711 32.28327195 H 11.98272232 34.85962496 33.18177553 C 12.39452077 34.58488257 31.08458235 H 13.15260098 35.36759918 31.06958292 NAME = C17H11N5O4S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H11N5O4S/c23-21(24)12-7-8-16(15(11-12)22(25)26)27-20-17(13-5-1-3-9-18-13)14-6-2-4-10-19-14/h1-11H # SMILES : O=N(=O)c1cc(ccc1SN=C(c1ccccn1)c1ccccn1)N(=O)=O # Smarts: Unknown # Reference code: BOHWUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 90, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 61.42269816 50.76570201 53.58323734 C 60.95070892 49.79833222 52.69991826 H 61.29045487 49.79283194 51.66772835 C 60.04953380 48.85815898 53.16699253 C 59.61666744 48.87167163 54.49707136 H 58.89872703 48.12527860 54.82994394 N 59.53741657 47.83049686 52.24263373 O 59.93396402 47.86043108 51.07601658 O 58.74307371 47.00426435 52.70112994 N 60.97681943 51.42525586 57.43818246 C 60.40259394 51.10352798 59.68701166 C 60.33455790 49.70561654 59.56706697 H 60.83995554 49.21236633 58.73922776 C 59.62566806 48.98342063 60.52010542 H 59.56316359 47.89716154 60.45530004 C 59.00220088 49.67238083 61.56113061 H 58.43265485 49.14879186 62.32784465 C 59.13531704 51.06013279 61.60517891 H 58.66738176 51.63682825 62.40679454 N 59.82160262 51.77001933 60.70128654 C 60.10323555 49.83499044 55.36260432 H 59.77596261 49.86121242 56.39866754 N 62.36711878 51.74406819 53.03974072 O 62.70569963 52.66483540 53.80188597 O 62.76954935 51.61090652 51.88459311 S 61.64711695 52.06855019 56.05464049 C 61.10447116 51.90437620 58.63912096 C 61.88568840 53.11426118 58.98164881 C 63.10064873 54.87135032 58.09672044 H 63.44049667 55.38024661 57.19187150 N 62.34229300 53.79001079 57.91114482 C 62.19613819 53.51167138 60.29393459 H 61.80404626 52.95743416 61.14114291 C 62.99281733 54.63737570 60.47699553 H 63.25004716 54.96595702 61.48378576 C 63.45464909 55.33892288 59.36303936 H 64.07763777 56.22610502 59.46840615 NAME = C14H12N4S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H12N4S/c19-14-17-16-13(15-11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,19) # SMILES : S=c1[nH]nc(n1c1ccccc1)Nc1ccccc1 # Smarts: Unknown # Reference code: BOPDUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.23764070 19.62039733 27.77282883 C 8.59570084 20.48254966 25.83049544 H 7.95882380 19.75908838 25.32179018 C 9.24873666 21.48107435 25.10274123 H 9.12676778 21.54433688 24.02235369 C 10.05693737 22.39456774 25.77875947 H 10.57191403 23.17933490 25.22450453 C 10.22486215 22.33014333 27.16265843 H 10.85481096 23.04689758 27.68167351 C 9.56727463 21.32472621 27.88769695 N 9.67782372 21.17823740 29.27675782 H 9.16266705 20.40577535 29.68715932 N 11.11659717 22.99035452 29.94701218 N 10.37380795 21.58217948 31.52422703 C 10.09507625 19.17466656 31.79262084 C 9.40526539 18.09079741 32.33708592 H 9.71927901 17.07577107 32.09627828 C 8.33168445 18.30871665 33.20160186 H 7.79977416 17.46112975 33.63270413 C 7.94415967 19.61181864 33.52211077 H 7.11221942 19.78262057 34.20436567 C 8.61721567 20.70118084 32.97229212 H 8.33227544 21.72256029 33.21707874 C 9.68868138 20.47597608 32.10439041 C 10.38893860 21.92032440 30.17443096 S 11.48723369 22.61547363 33.83799369 N 11.56844093 23.33190652 31.20543943 H 10.95554574 19.02071089 31.14173238 C 11.15398338 22.52476280 32.21593998 H 12.16842542 24.13657131 31.32656411 NAME = C14H12Br2O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12Br2O2/c1-17-13-7-9(15)3-5-11(13)12-6-4-10(16)8-14(12)18-2/h3-8H,1-2H3 # SMILES : COc1cc(Br)ccc1c1ccc(cc1OC)Br # Smarts: Unknown # Reference code: BORKOJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 93, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.20333972 24.21990912 32.43555909 C 10.32483333 24.21990912 26.47230442 H 9.61531458 23.70315987 33.29898045 C 9.89499229 24.25932636 31.22386531 C 9.63318076 24.25932636 27.68399821 H 10.86286063 23.76430470 31.14852429 H 8.66531242 23.76430470 27.75933922 Br 12.54230506 24.82632689 24.76764986 Br 6.98586799 24.82632689 34.14021365 O 7.68890335 26.19196241 29.08641112 O 11.83926970 26.19196241 29.82145239 C 9.38853881 24.90598908 30.09447188 C 10.13963424 24.90598908 28.81339164 C 8.13479987 25.55016420 30.20377810 C 11.39337318 25.55016420 28.70408542 C 7.42291446 25.52386564 31.41066987 C 12.10525859 25.52386564 27.49719365 H 6.45956617 26.01588068 31.50796786 H 13.06860688 26.01588068 27.39989565 C 7.97052119 24.85704131 32.50439402 C 11.55765186 24.85704130 26.40346949 C 6.44067031 26.87400003 29.15445769 H 6.29154996 27.31371905 28.16357708 H 5.61203949 26.18235180 29.37456614 H 6.45857393 27.67540766 29.90984940 C 13.08750274 26.87400003 29.75340582 H 13.23662309 27.31371905 30.74428643 H 13.91613356 26.18235180 29.53329738 H 13.06959912 27.67540766 28.99801411 NAME = C12H20N2O4PS:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C12H20N2O4PS/c1-5-17-19(20,13-9(2)3)18-12-7-6-10(4)8-11(12)14(15)16/h6-9,13,19H,5H2,1-4H3 # SMILES : CCO[P@@](Oc1ccc(cc1N(=O)=O)C)(NC(C)C)[S] # Smarts: Unknown # Reference code: BORNIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.49376485 9.91923687 14.49503874 C 6.96872584 10.39545126 13.26238016 C 8.33437540 10.64754330 13.15159815 C 6.03620938 10.61727444 12.10196331 H 6.94918785 9.35969868 16.52851065 H 5.42725043 9.72610063 14.61969981 H 8.76187681 11.03899142 12.22974341 H 5.67706510 9.66045617 11.69538845 H 6.53084069 11.15992071 11.28790036 H 5.15107586 11.19286574 12.40527017 P 9.55395196 8.62846764 17.65823547 S 9.05121488 6.84932907 17.12756058 O 9.59101714 9.78587328 16.48963995 O 11.44511955 9.86887469 14.50162948 O 10.92807734 11.61745764 13.29279601 N 10.63394753 10.64674330 13.99693082 C 8.71826459 9.92026776 15.44754035 C 9.19952491 10.39246620 14.21642689 H 13.64708857 9.58321272 17.84232809 H 12.51452991 10.39376144 16.73471950 O 8.58221055 9.42920491 18.67292425 N 11.05053378 8.74987823 18.33577100 C 11.70377428 10.01930606 18.72244924 C 12.14223338 9.95715248 20.18790311 C 12.85846599 10.34824887 17.77474164 C 8.24579209 8.80876284 19.94466316 C 7.78599587 9.89816351 20.88937322 H 11.67115473 7.97956957 18.10040551 H 10.93482377 10.79963133 18.62445096 H 12.88308666 9.15903296 20.34100330 H 11.28650018 9.75670495 20.84514695 H 13.31196672 11.31355334 18.03710893 H 9.13119121 8.28466823 20.33518244 H 7.46004066 8.06123603 19.76341014 H 7.49366401 9.45660609 21.85164041 H 12.60098948 10.90620130 20.49715574 H 6.92020961 10.43432055 20.48031543 H 8.58795548 10.62496690 21.07312305 NAME = C12H12N2(3):GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3 # SMILES : Cc1ccnc(c1)c1nccc(c1)C # Smarts: Unknown # Reference code: NAMKAN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.62022565 21.35800511 31.36346925 N 23.84944982 23.11443600 29.79628243 C 22.86039391 23.93483934 29.42721024 C 21.51777073 23.72172828 29.73232008 C 21.15775485 22.58542260 30.47018124 C 23.51290462 22.02033228 30.50480104 H 23.15942780 24.81556834 28.85251854 H 20.76228610 24.43402574 29.39762895 H 19.09136365 22.27278092 29.93297821 C 22.18699518 21.72707785 30.85637818 C 19.72434940 22.31033600 30.83076689 H 19.32206468 23.10623964 31.47400981 C 25.94500482 21.40492215 30.55962183 C 28.40765060 20.82166402 30.58523315 H 28.80993534 20.02576040 29.94199021 N 24.28255017 20.01756397 31.61971752 C 25.27160608 19.19716063 31.98878971 C 26.61422927 19.41027171 31.68367990 C 26.97424515 20.54657740 30.94581877 C 24.61909538 21.11166772 30.91119895 H 24.97257219 18.31643162 32.56348139 H 27.36971390 18.69797425 32.01837102 H 29.04063634 20.85921907 31.48302184 H 26.14244574 22.30903241 29.98551313 H 28.51177436 21.77399492 30.05253082 NAME = C16H11BrO2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H11BrO2/c17-13-6-3-4-11(8-13)9-14-10-12-5-1-2-7-15(12)16(18)19-14/h1-8,10H,9H2 # SMILES : Brc1cccc(c1)Cc1cc2ccccc2c(=O)o1 # Smarts: Unknown # Reference code: BUDXUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.92955077 12.34275679 15.04556599 C 16.17454594 11.72100122 16.05344747 C 16.24580997 11.80743539 18.48824138 C 16.66733332 10.52727819 18.59332430 H 16.84622883 10.10144216 19.57760943 C 16.87651810 9.74052059 17.41008374 C 17.31576868 8.40230469 17.45182206 H 17.50864885 7.93584624 18.41834576 C 17.50175801 7.68635142 16.27798537 H 17.84249504 6.65190885 16.32579363 C 17.25617956 8.28129491 15.02971281 H 17.40574257 7.71005553 14.11434518 C 16.82346275 9.59805598 14.96647455 H 16.62498827 10.08743859 14.01395004 C 16.63185643 10.33225550 16.14689337 C 15.97807634 12.77337600 19.60928864 H 16.61522357 13.65818625 19.45140917 H 14.94171516 13.13186326 19.50464694 C 16.19828348 12.20294070 20.98713794 C 17.46173749 12.28199427 21.58638547 H 18.28387006 12.77413369 21.06808817 C 15.15893919 11.56335708 21.67319887 H 14.17261074 11.49672935 21.21305040 Br 19.39145942 11.84448271 23.64732531 C 17.66426891 11.72516861 22.84712517 C 16.63471997 11.08656772 23.53597031 H 16.81087256 10.66123871 24.52185305 C 15.37708661 11.01187238 22.93528316 H 14.56099339 10.51931614 23.46360620 NAME = C13H10ClNO2:GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H10ClNO2/c14-10-1-3-11(4-2-10)15-8-9-7-12(16)5-6-13(9)17/h1-8,16-17H/b15-8+ # SMILES : Clc1ccc(cc1)/N=C/c1cc(O)ccc1O # Smarts: Unknown # Reference code: SOXGAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 39.26206088 36.40677027 47.01804629 C 40.25711327 35.48486886 46.67351734 C 42.33591502 34.38990213 47.30272327 C 42.29491050 33.64981086 46.11913338 C 41.23882222 33.80127241 45.21889786 H 41.20578464 33.19585743 44.31478492 C 40.22599193 34.71418084 45.49672916 H 39.38480177 34.80158319 44.80942778 C 41.31416844 35.29132127 47.57883810 H 41.32780116 35.87397826 48.49934579 H 43.15944558 34.25322819 48.00106621 O 35.24972454 40.26349737 44.73546658 H 34.55313276 40.82933697 45.10277577 C 38.62019008 37.08847660 46.11714721 H 38.88701387 37.01728230 45.04968911 C 37.54992176 37.98650711 46.46649394 C 36.89058370 38.71395750 45.45451318 H 37.19336604 38.59194426 44.41406338 C 35.85691583 39.58364990 45.76582549 C 35.46928537 39.73902790 47.10791303 H 34.65516455 40.42276176 47.35943812 O 37.75591093 37.48455576 48.82432644 H 38.47684315 36.91975217 48.38380562 C 36.10661675 39.03574916 48.12236946 H 35.80587446 39.15873424 49.16168860 C 37.15279800 38.15094040 47.82632164 NAME = C17H13Cl2N3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H13Cl2N3/c1-12-16(11-20-14-9-7-13(18)8-10-14)17(19)22(21-12)15-5-3-2-4-6-15/h2-11H,1H3/b20-11+ # SMILES : Clc1ccc(cc1)/N=C/c1c(C)nn(c1Cl)c1ccccc1 # Smarts: Unknown # Reference code: BUFLIY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.44697786 38.59953853 28.07021313 N 25.63554082 39.28069108 28.12375414 N 26.38641169 34.74310139 28.53774589 C 26.67864170 38.41670419 28.26589846 C 26.16230777 37.11966503 28.32406174 C 24.74945078 37.31013253 28.19443909 C 23.67044354 36.28527909 28.19303540 C 26.93009619 35.91066879 28.46703590 C 27.19795854 33.60661790 28.59453673 C 26.77834222 32.53344381 29.40084616 C 25.62470462 40.69676002 27.98616160 C 26.39906204 41.50581837 28.82247767 C 26.35551913 42.89047189 28.66407356 C 25.53313357 43.46567810 27.69452406 C 24.74614074 42.64885542 26.87957476 C 24.78993184 41.26391153 27.01844573 H 25.85159450 32.63781211 29.96386815 H 27.01510962 41.06003622 29.60023741 H 26.95808316 43.52198072 29.31614310 H 25.49909223 44.54853860 27.57950319 H 24.09586061 43.09152452 26.12564965 H 24.18104019 40.61196044 26.39582872 H 23.82720558 35.55186053 27.39122414 H 23.66902826 35.71614747 29.13196210 H 22.69941609 36.77547603 28.06007712 Cl 29.64793888 29.78839261 28.84624660 Cl 28.31951163 38.89930471 28.26138380 C 27.53351359 31.37011283 29.49537599 C 28.70974146 31.25373394 28.75100619 C 29.13017993 32.28859611 27.91519484 C 28.37853443 33.45832502 27.84125500 H 28.02554629 36.04118883 28.53077332 H 30.03390158 32.17186712 27.31936045 H 28.69036051 34.25261778 27.16296711 NAME = C15H19NO3(3):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H19NO3/c1-4-19-13(18)9-12-15(10-14(2,3)16-12)7-5-11(17)6-8-15/h5-9,16H,4,10H2,1-3H3/b12-9- # SMILES : CCOC(=O)/C=C/1\NC(C[C@@]21C=CC(=O)C=C2)(C)C # Smarts: Unknown # Reference code: BUFVII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.64169410 36.90468328 32.14718192 C 36.78211186 34.16460591 29.28769648 H 35.90941600 33.50624992 29.40934824 H 36.84435027 34.07128799 27.13973418 H 35.90165733 35.44013949 27.77293513 H 36.71636479 33.61765561 33.83469588 C 35.51889716 37.70214215 34.73375859 H 34.52100508 37.26006044 34.67796229 C 36.40649286 35.89420731 36.25260209 H 35.35020098 35.97908148 36.53882512 C 35.69552013 33.45441920 36.50194230 H 35.90832467 32.41767077 36.20642279 H 34.68817511 33.71147131 36.15054193 H 35.70531960 33.49705922 37.59938446 O 37.17158101 40.87702371 34.58752997 C 35.68449497 39.02978270 34.61865479 H 34.83876958 39.70276005 34.47541598 C 37.01830210 39.65750631 34.67892016 O 36.72638100 35.20869874 30.28661397 C 36.65889463 35.88362622 32.51693218 C 36.71094255 34.78582327 31.58466190 H 37.67973506 33.55266026 29.45924566 C 36.80293726 34.83351117 27.92933278 H 37.67954658 35.48536530 27.82263272 N 36.64477135 34.43263912 34.45356400 C 36.64243751 35.64366299 33.86611363 C 36.64512798 36.73517643 34.94777896 C 37.99022350 37.40848335 34.96079506 H 38.85705552 36.75287690 35.06635613 H 37.00360497 36.27604666 37.08797634 C 36.73619582 34.41598645 35.91349742 C 38.14891734 34.00401613 36.36788204 H 38.38401420 32.98951800 36.01824763 H 38.22279704 34.00944156 37.46389782 H 38.91368527 34.68071867 35.96732490 C 38.15777278 38.73629385 34.84853454 H 39.14820311 39.19147416 34.87094669 NAME = C12H14O5(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C12H14O5/c1-6-3-4-8(5-16-7(2)13)10-9(6)11(14)17-12(10)15/h3-4,6,8-10H,5H2,1-2H3/t6-,8-,9-,10+/m0/s1 # SMILES : CC(=O)OC[C@@H]1C=C[C@@H]([C@H]2[C@@H]1C(=O)OC2=O)C # Smarts: Unknown # Reference code: BUJYIP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.37303572 23.17442483 11.49271895 H 16.14332476 23.00780049 11.47148261 O 12.73323316 28.78573623 11.74747391 O 12.32985406 26.58363536 12.03269330 O 12.43842721 24.40172054 12.60290395 O 15.95824506 31.90318087 11.41936632 C 13.14943831 27.71090174 12.08019750 C 14.52534026 27.33227183 12.61248251 C 15.67785351 27.76456975 11.65373121 C 15.61874605 26.91303999 10.41350533 H 15.64206119 27.38498479 9.43016385 C 15.51249469 25.58663310 10.56134291 H 15.44662152 24.91689174 9.70269416 C 15.48064244 25.00660919 11.95162983 C 14.45047286 25.80636270 12.82195843 H 14.61289922 25.52818474 13.87293112 C 13.00558960 25.45280882 12.49727554 C 15.72285730 29.25172806 11.33624825 H 14.82611432 29.59239168 10.80387016 H 16.60086130 29.47776613 10.71420631 H 15.27037516 23.10959069 13.01472984 O 15.82850078 29.96301240 12.58985365 H 14.65174545 27.86830554 13.56365590 H 16.60850130 27.52470093 12.20207475 H 16.45503324 25.23372973 12.42454054 C 15.90955690 31.32138055 12.48115462 C 15.90541667 31.96631888 13.84202998 H 16.47572212 31.37565700 14.56755392 H 16.30941270 32.97948139 13.76691813 H 14.86842452 32.02749439 14.20138394 NAME = C12H18O7:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C12H18O7/c1-5(13)6(14)8-11(3)17-9-7(15)10(2,16-8)18-12(9,4)19-11/h6-9,14-15H,1-4H3/t6-,7+,8+,9+,10+,11+,12+/m0/s1 # SMILES : CC(=O)[C@@H]([C@H]1O[C@]2(C)O[C@@]3(O[C@@]1(C)O[C@@H]3[C@H]2O)C)O # Smarts: Unknown # Reference code: BUKLAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.20577146 19.59208221 21.02151428 H 23.90270101 21.17769242 21.77778574 H 24.00807283 21.03768508 19.99487903 C 28.30394975 20.81355665 18.39960967 H 27.50289411 21.11574339 17.71638628 H 29.18053347 21.44891734 18.23333237 H 28.56658986 19.76841781 18.19465385 O 28.66623795 21.03842802 22.19771084 O 26.38871232 20.35986835 22.27018941 O 26.54012884 20.31039729 19.92815689 C 25.89011851 20.91214441 21.02671584 C 27.80644724 20.97183632 19.81879602 C 28.77715208 20.39545631 20.91645334 C 30.27171840 20.54953682 20.59999744 C 27.36482869 21.21714991 22.81817243 C 31.07399023 19.71574030 21.63074768 O 30.96602440 18.50212691 21.61153399 C 27.52992506 20.92786976 24.29122529 C 31.95677209 20.45136213 22.60228775 H 32.66593917 21.09527070 22.06464275 H 28.55762835 19.32007882 21.00245853 H 30.48345615 20.08137708 19.62781676 H 27.79251720 19.87173701 24.42183213 H 26.60037830 21.14719307 24.82567975 H 32.48607573 19.73477988 23.23713611 O 25.81066384 23.01155267 23.28415899 O 27.50505602 22.35254140 20.06724006 C 26.42014456 22.38177439 20.99678396 O 30.66759149 21.91076568 20.50952571 C 26.89201728 22.63517473 22.43224210 H 30.10435329 22.40204463 21.13304520 H 25.57476800 23.92965464 23.08193510 H 25.67567648 23.11331826 20.65406054 H 27.72388597 23.35352835 22.47597076 H 28.33570947 21.54606777 24.70426009 H 31.33882405 21.11948615 23.22043593 NAME = C6H8N2O2S:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) # SMILES : Nc1ccc(cc1)S(=O)(=O)N # Smarts: Unknown # Reference code: SULAMD03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 89, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.90334667 14.99348132 21.88755105 N 9.04674730 15.96860265 22.14953784 C 11.78047399 15.81831250 21.64683472 C 12.15994287 14.70007862 20.89675143 C 13.31977860 14.00867028 21.21835450 C 14.12772838 14.42105714 22.29715676 C 13.73680719 15.55554187 23.03661759 C 12.57691892 16.24644081 22.71427014 H 11.55112988 14.38927040 20.04866086 H 13.61803538 13.14599258 20.62076706 H 14.36134104 15.90278898 23.86105140 H 12.29160006 17.13511203 23.27579763 H 15.42275475 12.82611455 22.22501240 H 15.71466634 13.90979378 23.50001438 N 15.31132166 13.76674597 22.58248498 O 9.94766069 16.40493990 19.87560017 O 10.38678749 18.02750505 21.77897634 S 10.27498762 16.68191290 21.25791165 NAME = C14H16N2O2(4):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16N2O2/c1-14(2)8-11(13(16-18)12(17)9-14)15-10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3 # SMILES : [O][N]C1=C(CC(CC1=O)(C)C)Nc1ccccc1 # Smarts: Unknown # Reference code: BUWFUU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.73015399 38.77454054 37.97523275 C 23.31758131 38.00352709 38.49185261 C 23.61705453 38.39642776 39.94860561 C 24.33733006 39.75617516 40.01036522 C 22.30903593 38.47888878 40.74865689 H 22.70317528 37.08519732 38.47943700 H 23.89929837 36.36439380 40.63059491 H 23.70469148 40.54434944 39.58046694 H 22.50083837 38.73788221 41.80018561 H 21.64623654 39.24939582 40.33150809 H 21.76589915 37.52313768 40.72860395 C 25.75294909 37.21878700 38.33575207 C 24.54448574 37.72271792 37.62860616 N 26.86225385 37.07762518 37.54488872 O 27.93732374 36.65801396 38.09118759 C 27.77502505 35.59414664 44.29967020 C 26.60841714 35.08491929 43.72653070 C 26.27364286 35.39525487 42.40978765 C 27.10745546 36.23537553 41.65738989 C 28.29055166 36.73027315 42.22658858 C 28.61667785 36.41193076 43.54227651 C 25.72660138 36.98743129 39.74182754 C 24.50054038 37.28706414 40.55590336 N 26.84774503 36.54389977 40.30530559 H 27.61298410 36.47757964 39.53189215 H 28.03252513 35.34606645 45.32857340 H 25.95716612 34.42882323 44.30347180 H 25.38393713 34.96195039 41.95628652 H 28.94007323 37.37154563 41.63122005 H 29.53387280 36.80684718 43.97814297 H 24.79975593 37.53913363 41.58434421 H 25.28344296 39.75394580 39.45255543 H 24.55985978 40.03395118 41.05033863 NAME = C15H18O3(4):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1 # SMILES : C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C(=O)C[C@@H]12)C # Smarts: Unknown # Reference code: BUWSAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.35474674 23.97295253 18.31728629 H 16.83465696 24.88941907 18.47388271 H 18.32333574 25.46993843 19.25859676 C 17.40958463 22.47640664 22.22301893 C 15.94170674 22.84325595 21.93835081 C 15.94833149 23.59003344 20.60770724 C 17.35976619 23.80016918 20.22469030 C 18.17583407 23.21065722 21.13340378 C 19.67619389 23.28555752 21.06422244 C 20.42959654 22.56091607 22.17543405 C 20.22244611 21.03374622 22.18682218 C 18.98817406 20.54188637 22.91840731 C 17.64847576 20.93442627 22.26310398 C 17.44063880 20.26902545 20.89616704 O 21.41098092 20.48843315 22.82981327 O 14.96441894 23.96429367 19.98613045 H 17.71250558 22.86787742 23.20965195 H 15.53112062 23.51150191 22.70894832 H 15.26911416 21.97698919 21.88697091 H 20.01896931 22.90319774 20.08637411 H 19.96237323 24.35127398 21.06276918 H 20.08844356 22.94627828 23.15461069 H 20.23070362 20.65936266 21.14850434 H 19.04229279 19.44542030 22.98993622 H 19.02138733 20.92659412 23.95034607 H 16.87125449 20.54324165 22.93978003 H 18.16609924 20.61356992 20.14713315 H 16.44238864 20.48115125 20.49147130 H 17.53727230 19.17829749 20.97927047 C 21.93031802 22.65604112 22.15645504 C 22.45641701 21.37473771 22.72691997 C 22.73667320 23.62358853 21.71405977 O 23.57887633 21.09368258 23.06916034 H 23.81723061 23.49920891 21.78605203 H 22.35812159 24.54812176 21.27854692 NAME = C15H12O3S2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H12O3S2/c16-11(14-4-2-8-20-14)9-10(13-3-1-7-19-13)12-5-6-15(17)18-12/h1-8,10,12H,9H2/t10-,12-/m0/s1 # SMILES : O=C1C=C[C@H](O1)[C@@H](c1cccs1)CC(=O)c1cccs1 # Smarts: Unknown # Reference code: BUYKUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 9.24859422 25.79585127 16.75559433 C 10.83128730 24.58562481 17.72762955 H 10.74530403 23.65474616 17.17174906 C 11.75849013 24.80874800 18.76765088 H 12.48150133 24.06819532 19.09996959 C 11.66438573 26.08239730 19.31180881 C 13.55793518 25.95862567 21.05235474 H 13.53856700 24.88700876 20.82511381 H 13.40719589 26.07888903 22.13536700 O 17.87625053 23.15550145 21.08513554 O 16.18820552 24.62397878 21.50111846 C 18.25228913 25.56952429 21.05706120 H 19.30800370 25.59885192 20.80810468 C 17.50946203 24.29833592 21.19575943 S 15.54370962 24.91446235 18.41296976 S 10.41946441 27.00073808 18.52332938 C 12.43901479 26.73523771 20.36400747 O 12.22854003 27.90580333 20.68179451 C 14.92444196 26.56811800 20.65665654 H 14.85231359 27.64988064 20.85832743 C 16.04866943 26.05438917 21.58186148 C 17.41401022 26.58752756 21.27377049 H 17.63479286 27.65206983 21.23795647 C 15.21149528 26.43124674 19.18693291 C 15.17021704 27.44223331 18.25197557 H 14.95198404 28.47484724 18.51960061 C 15.40938313 26.99675794 16.92456716 H 15.41982929 27.64893610 16.05418488 C 15.62660321 25.64330528 16.85948852 H 15.84675113 25.03320929 15.98969894 H 15.76123330 26.29702983 22.62133102 NAME = C10H17NO4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1 # SMILES : OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: BXPROL02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.74746415 22.75039711 20.92525157 H 14.37611177 22.52570550 19.91717224 C 15.79016202 21.29797382 22.59146233 H 15.62870576 20.21220124 22.48703071 C 14.58137795 21.99852805 23.22020461 H 14.90692473 22.90547563 23.74712860 H 14.05379350 21.35966091 23.93817679 C 13.71106818 22.37150891 22.01136909 H 13.00004841 23.18149154 22.21215503 H 13.13767968 21.50265608 21.65937307 O 15.91236463 24.77373287 21.67082032 O 14.23312509 24.94461247 20.16039264 H 14.46037149 25.88664699 20.28435492 C 15.07020132 24.24639866 20.97896908 O 16.91028008 22.62477616 19.41580897 O 18.05908462 21.28120407 20.91126275 C 19.12288339 23.70221784 19.38044826 H 19.58412757 23.05827715 20.13617815 H 19.90948045 24.07501968 18.71055995 C 17.45590591 23.84692758 17.49917505 H 16.66421657 23.31792957 16.95310886 H 18.22212731 24.16313458 16.77981861 C 18.63480209 21.66356429 17.93519744 H 19.06850358 21.00582848 18.69489068 H 19.41434082 21.92428833 17.20625407 H 17.84192819 21.11907299 17.40528344 C 18.07492784 22.94127527 18.56472129 C 17.06164238 21.89337396 20.55932656 H 16.72062935 21.44358477 23.15302273 H 18.66244193 24.56260096 19.88388557 H 17.01982162 24.74285108 17.95963562 NAME = C17H16ClNO2S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H16ClNO2S/c18-11-16(22-14-9-5-2-6-10-14)17(21)19-15(12-20)13-7-3-1-4-8-13/h1-11,15,20H,12H2,(H,19,21)/b16-11-/t15-/m0/s1 # SMILES : Cl/C=C(\C(=O)N[C@H](c1ccccc1)CO)/Sc1ccccc1 # Smarts: Unknown # Reference code: CABBAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.70823252 35.73781164 25.58438442 C 23.75551924 37.88482866 25.34352187 H 24.50979472 37.86319296 24.55759501 C 23.23556903 39.10302850 25.78550913 H 23.58598369 40.03839633 25.34984311 C 22.22506243 39.72165276 30.10543186 O 22.55751615 40.87127818 30.39039240 C 20.87327900 39.41641536 29.48884972 S 20.57065380 37.90299973 28.63231436 C 19.90331073 40.32232650 29.71630938 H 20.11559460 41.20210467 30.32183204 Cl 18.29479230 40.22734859 29.13373846 N 23.01385185 38.63558309 30.31321172 H 22.60093819 37.71630848 30.18186078 H 24.76540272 38.10104061 28.28241109 C 21.82690550 37.94416568 27.36980317 C 22.35112122 36.71934775 26.93514543 C 23.30538668 36.69413299 25.91804305 C 22.26658511 39.13919417 26.78675676 H 21.86149728 40.09302084 27.12199045 H 24.10761327 36.00324697 32.63565201 C 24.33336603 38.74957554 30.91638246 H 24.25355528 39.42256440 31.78461905 C 24.78500267 37.37367173 31.40562907 H 24.89734366 36.69465808 30.53949449 H 25.77704233 37.48915370 31.87276910 O 23.81595745 36.87498358 32.33044219 C 25.37062076 39.32003652 29.96012480 C 25.46867219 38.84995101 28.64569471 C 26.44464713 39.35275378 27.78650020 H 26.49967419 38.98366449 26.76222335 C 27.33735246 40.32879716 28.23331408 H 28.09785877 40.72555578 27.56073093 C 27.24347095 40.80371088 29.54274120 H 27.92710858 41.57633579 29.89471007 C 26.26253363 40.30267819 30.39891302 H 26.17345612 40.69171871 31.41443954 NAME = C16H11ClN4O:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H11ClN4O/c17-11-6-7-13-14(8-11)21(12-4-2-1-3-5-12)16(22)9-15-19-18-10-20(13)15/h1-8,10H,9H2 # SMILES : Clc1ccc2c(c1)N(c1ccccc1)C(=O)Cc1n2cnn1 # Smarts: Unknown # Reference code: CADFUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 24.71313795 34.15133716 36.79882650 C 23.85937275 34.81827365 36.05244351 C 21.45861970 35.32759770 36.28863080 N 21.07952395 35.01327567 34.97242654 C 21.84307253 35.28077348 33.80224529 C 23.86674499 35.18088783 32.45043346 C 23.20863986 34.94648082 33.66399497 N 23.92608694 34.39060086 34.74368080 O 20.70704313 35.15545829 37.22972726 C 19.75454416 34.48169207 34.76234682 C 18.61994919 35.20951787 35.12679161 C 17.35529470 34.67205960 34.89064956 C 17.22200617 33.41896291 34.28975481 C 18.36046357 32.69641420 33.92846305 C 19.62805840 33.22410711 34.16812515 H 25.19595556 32.85301953 33.87958276 H 24.92732703 34.94497944 32.37499237 H 16.46952567 35.23798023 35.17752331 H 16.23135217 33.00426044 34.10621452 H 18.26360534 31.71469636 33.46592384 H 20.52399685 32.66550695 33.89819430 C 22.88161343 35.85496051 36.46569174 C 21.18146032 35.84383287 32.69882067 C 21.84810979 36.04463809 31.49769669 C 23.19753719 35.71209192 31.35685981 Cl 20.98869713 36.73365349 30.15420812 H 23.01898667 36.77943955 35.88124582 H 23.01772392 36.07976047 37.52641892 H 20.12857501 36.10132358 32.78581964 H 23.71338843 35.88252874 30.41479654 H 18.72924525 36.18403473 35.59864895 N 25.37402571 33.25968642 35.97169347 NAME = C18H12Br2S4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H12Br2S4/c1-9-7-15(19)23-17(9)13-5-3-11(21-13)12-4-6-14(22-12)18-10(2)8-16(20)24-18/h3-8H,1-2H3 # SMILES : Cc1cc(sc1c1ccc(s1)c1ccc(s1)c1sc(cc1C)Br)Br # Smarts: Unknown # Reference code: CADGIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 141, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.88468553 17.90658233 25.28045931 C 18.78450459 18.50645520 23.90755055 H 18.36375114 19.52305340 23.93706695 H 18.12885934 17.89969912 23.27112453 H 19.76498139 18.57442032 23.41813788 Br 17.19845327 15.33696935 28.07704597 C 18.19312195 16.55548212 27.04969771 C 17.91212527 16.99602154 25.78176482 S 21.18522959 20.38574104 25.11035632 C 19.91069021 18.14125071 26.19401314 C 21.09854667 18.95722084 26.10789840 C 22.29034305 18.80284746 26.80439958 H 22.46797124 17.96810329 27.47990982 C 23.24326398 19.80088729 26.53131813 H 24.23556727 19.82229956 26.97826518 C 22.81042806 20.74998767 25.61542019 S 19.64039072 17.24690785 27.67247845 C 26.41020834 24.49474930 24.49926049 C 25.22235187 23.67877917 24.58537523 C 24.03055550 23.83315256 23.88887405 H 23.85292732 24.66789672 23.21336380 C 23.07763456 22.83511273 24.16195550 H 22.08533128 22.81370046 23.71500843 C 23.51047047 21.88601235 25.07785345 S 26.68050784 25.38909214 23.02079518 Br 29.12244532 27.29903061 22.61622764 C 28.12777662 26.08051786 23.64357591 C 28.40877329 25.63997844 24.91150880 S 25.13566894 22.25025898 25.58291732 H 29.27962913 25.96500265 25.47633705 C 27.43621302 24.72941766 25.41281432 C 27.53639396 24.12954480 26.78572308 H 27.95714739 23.11294659 26.75620668 H 28.19203922 24.73630087 27.42214910 H 26.55591716 24.06157970 27.27513576 NAME = C14H18O3(4):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H18O3/c15-13(12-6-2-1-3-7-12)9-11-17-14(13)8-4-5-10-16-14/h1-3,6-7,15H,4-5,8-11H2/t13-,14-/m1/s1 # SMILES : O[C@]1(CCO[C@@]21CCCCO2)c1ccccc1 # Smarts: Unknown # Reference code: CADHAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 57.08313490 43.24976726 45.46661549 O 59.44112980 40.55451828 45.31826416 C 57.96842180 42.36810105 46.11462095 C 58.62911844 43.07631218 47.29048954 C 57.64522911 43.32620255 48.43932201 C 56.29789436 41.40637019 47.57707301 C 58.92024948 41.82976523 44.97708408 C 57.92344809 41.77040603 43.77853080 C 56.75905741 42.69281592 44.17006926 C 60.08813615 42.77483300 44.72996844 C 61.37804893 42.41899314 45.14200662 C 62.45340722 43.28784893 44.95056000 H 58.73975403 40.13743315 45.85474519 H 59.45675408 42.43499528 47.63098157 H 55.50254883 42.05720213 47.17381976 H 55.86377978 40.41993226 47.78351536 H 57.59298075 40.73253811 43.66389799 H 58.40774387 42.07650583 42.84521442 H 56.62551517 43.54538973 43.49161689 H 55.80558498 42.14655826 44.23316217 H 61.52771996 41.44785949 45.60812424 H 63.45080198 42.98800146 45.27341723 C 56.92142330 42.03068448 48.81742738 H 58.18170722 43.73947100 49.30509425 H 57.63109939 41.31584507 49.26410462 H 56.13588768 42.21880675 49.56469831 C 62.25783668 44.53139167 44.35019990 C 60.97547290 44.89616852 43.93657861 C 59.90262204 44.02480951 44.12028208 H 59.07151905 44.01510941 46.93660712 H 56.90815586 44.08402688 48.13167455 H 63.09730200 45.21066967 44.20187525 H 60.80708848 45.86481203 43.46545660 H 58.91047655 44.33853669 43.79782886 NAME = C15H12N2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12N2S/c1-2-11-7-3-4-8-12(11)16-15-17-13-9-5-6-10-14(13)18-15/h2-10H,1H2,(H,16,17) # SMILES : C=Cc1ccccc1Nc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: CAJBOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.27444310 32.96195061 30.10301775 H 11.81443648 33.68907132 27.75741250 S 12.07101581 38.37547063 26.65171228 N 14.38214351 39.53642251 27.09232142 C 13.66019246 38.50132015 27.43043679 C 12.42615156 39.85731765 25.79913584 C 11.63881076 40.53848848 24.87218808 C 12.14672014 41.71491233 24.32022521 C 13.41403268 42.19172833 24.68895019 C 14.20045227 41.50776488 25.61127620 C 13.71255708 40.32204127 26.17903570 H 10.65443513 40.16951164 24.58689765 H 11.54940003 42.26731324 23.59575922 H 13.78880813 43.11346476 24.24451007 H 15.18519381 41.87135215 25.90172269 H 12.67920127 35.84571555 26.93660915 N 14.09776075 37.62737205 28.38899431 C 13.56607895 36.40785377 28.82666410 C 13.83744452 36.00705206 30.16056671 C 13.37002515 34.75406533 30.58559790 C 12.37619808 34.33291864 28.43364291 C 12.84324036 35.56103667 27.97417974 C 14.55735722 36.90438433 31.07385152 C 15.43607924 36.52760144 32.01445112 H 14.93780685 37.95751775 28.85602639 H 13.54974697 34.45676770 31.61865687 H 14.33574110 37.97201421 30.97164866 H 15.72979887 35.48531604 32.14609949 H 15.89514918 37.25741681 32.67968325 NAME = C14H12N4O2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H12N4O2S/c1-21-14-15-12-4-2-3-5-13(12)17(16-14)10-6-8-11(9-7-10)18(19)20/h2-9H,1H3,(H,15,16) # SMILES : CS[C]1Nc2ccccc2N([N]1)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: CAPNOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.95158078 18.28666128 27.17022681 C 29.94080109 20.74508908 27.57732155 C 28.63161091 21.19255172 27.77654724 H 28.44965074 22.23191692 28.04087017 C 27.56058427 20.31064598 27.61542454 C 27.78790784 18.97154723 27.30089992 C 29.09654499 18.49832273 27.17387184 H 29.28954116 17.44564039 26.96327511 C 30.16307889 19.38129322 27.31091840 N 31.51278547 18.98539165 27.22870478 H 31.69772903 17.99104407 27.13411931 C 32.40125443 19.72051576 28.00637731 N 32.22735278 20.96483168 28.29802872 N 31.09904692 21.54733264 27.68437818 C 31.15211997 22.92177025 27.49857061 C 32.15679605 23.68753843 28.13158379 H 32.86488791 23.18798558 28.78556217 C 30.24801443 23.57068105 26.62527484 H 29.50250512 22.99232143 26.08472413 S 33.78701838 18.82392170 28.60269767 C 34.80450806 20.16722837 29.25855480 H 35.01840096 20.90056872 28.47423509 H 34.30346534 20.65068603 30.10269492 H 35.73326707 19.69173464 29.59321836 C 32.23032345 25.05462593 27.92401521 H 32.98916070 25.65720561 28.41804673 C 31.31436715 25.68048837 27.07529223 C 30.32924912 24.93591137 26.41876951 H 29.64846061 25.44196047 25.73827991 N 31.39327830 27.12020700 26.86050604 O 30.54626284 27.64307542 26.12212247 O 32.30218550 27.74260652 27.42802707 NAME = C11H15NO3(3):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H15NO3/c1-2-15-10(14)11-6-3-4-7-12(11)8-5-9(11)13/h5,8H,2-4,6-7H2,1H3/t11-/m0/s1 # SMILES : CCOC(=O)[C@@]12CCCCN1C=CC2=O # Smarts: Unknown # Reference code: CARZAX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.31163678 21.24570452 19.94010226 C 19.13474558 22.07529777 19.86432872 H 18.13329750 21.71606614 19.65894969 C 19.49789385 23.37662769 20.11260198 H 18.84445816 24.24703914 20.16172119 N 20.82295942 23.54591725 20.30977985 C 22.11220707 24.41891225 22.20912599 H 21.30032871 24.32084361 22.94762707 C 22.93754468 23.12616009 22.17553014 H 23.82351938 23.26338518 21.53424970 C 22.10680175 21.94518315 21.65796339 H 21.27937315 21.73160825 22.35177642 H 22.70697152 21.03244450 21.56662165 C 21.50125018 22.25435898 20.28073360 O 23.52639792 21.44702984 19.22396136 C 22.54808118 22.16078420 19.17021253 O 22.20695780 22.93102070 18.10862310 C 23.09934920 22.86509557 16.96218325 H 22.44578170 23.06562103 16.10490625 H 23.49899268 21.84626296 16.88698362 C 24.21097751 23.89320108 17.07175605 H 24.82055534 23.87895813 16.15780015 H 24.86940680 23.67235758 17.92090095 H 23.31634802 22.89647649 23.18146897 C 21.50032025 24.71543572 20.83252569 H 20.77486196 25.53866510 20.88142647 H 22.29230297 25.01656673 20.12412836 H 22.73253306 25.27189022 22.52043847 H 23.80150203 24.90487201 17.19174689 NAME = C19H14N6:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H14N6/c1-3-25(4-2)16-7-5-14(6-8-16)17(11-22)19(13-24)18(12-23)15(9-20)10-21/h5-8H,3-4H2,1-2H3/b19-17- # SMILES : CCN(c1ccc(cc1)[C]([C](C(=C(C#N)C#N)C#N)C#N)C#N)CC # Smarts: Unknown # Reference code: CARZAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 51.81298900 53.64558408 42.43687381 C 50.13676107 51.35556039 47.61119122 N 49.78232991 53.14747993 50.65148804 C 52.30527935 50.08815800 47.59978538 C 49.57204317 52.71902867 49.58759268 C 49.87245746 51.10348932 46.22860514 C 50.89996348 50.09998414 49.58716260 C 51.15939169 50.54629616 48.26200024 N 49.62281646 50.87890304 45.11291869 C 49.32304063 52.27702862 48.25987261 C 48.23153153 52.89582096 47.58935013 N 47.34397943 53.42381029 47.04819867 H 52.22262216 52.69470507 46.77578099 N 53.62054074 48.08066052 48.58104846 C 53.01289249 48.98410979 48.16513732 H 53.74992843 48.79886152 45.71316284 H 54.54264488 49.67428514 43.60054258 C 56.32151799 51.23537006 41.80759116 C 54.80066448 51.33907871 41.67894533 C 52.61560651 53.87903217 41.72624280 C 53.99473669 53.59727112 42.32591044 H 54.53249557 51.76598107 40.70280252 H 56.72683771 50.60530723 41.00511229 H 52.44787416 53.27974807 40.82173695 H 54.33299447 50.34679824 41.71072224 H 52.53344648 54.93833260 41.45008213 H 56.79363753 52.22380301 41.73227845 H 54.78185956 53.84480081 41.60068559 C 52.84212611 50.64975688 46.38573771 C 53.78564101 51.70468616 43.90446030 N 54.18789048 52.19319193 42.69964974 C 52.68513911 52.01895841 46.05773646 C 53.56777480 49.84604855 45.47309971 C 53.14186968 52.53400740 44.86844311 C 54.01065706 50.34387743 44.27054624 H 52.99892400 53.59382881 44.67769281 H 54.18246591 54.23394759 43.20010677 H 56.61331005 50.79547983 42.76957472 NAME = C17H15ClN4:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H15ClN4/c1-3-22(4-2)16-7-5-14(6-8-16)17(18)15(12-21)9-13(10-19)11-20/h5-9H,3-4H2,1-2H3/b17-15- # SMILES : CCN(c1ccc(cc1)[C]([C](C=C(C#N)C#N)C#N)Cl)CC # Smarts: Unknown # Reference code: CARZIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.79724439 62.37617260 52.01530876 C 45.22761257 63.49530742 51.26588603 C 45.22282915 63.49224820 49.88795113 C 44.75588627 62.36767398 49.14833281 C 44.27053003 61.26456904 49.90335559 C 44.29569695 61.27304490 51.28210321 C 45.31089243 63.46277578 46.99972352 C 44.29814736 64.57136067 46.70391576 C 44.21774061 61.23377278 47.01576400 C 45.23192629 60.11364487 46.77384878 H 43.86167207 60.38993848 49.40473937 H 43.87597561 60.42128980 51.81523056 H 45.68503722 63.03503041 46.05899129 H 43.92114081 65.02659366 47.62847219 H 44.76294828 65.36020948 46.09767876 H 43.43645869 64.18071211 46.14650545 H 43.32119925 60.84882377 47.51971967 H 43.86834383 61.63872615 46.05574939 H 45.58433895 59.67990916 47.71807423 H 44.77751566 59.31132123 46.17767833 Cl 44.56516529 63.86754461 54.26147773 N 44.53628528 57.88169479 56.29806159 N 44.71782390 61.38519294 56.80920588 C 45.07691713 61.23628023 54.24796159 C 44.84053078 62.36014786 53.45579003 C 45.07223265 58.31609153 55.35876095 C 44.86347331 61.31234283 55.65527393 H 45.59320761 64.37638976 51.79088440 H 45.57838096 64.38038308 49.37238871 H 46.19312900 63.86502556 47.51509453 H 46.10836891 60.48590449 46.22693772 N 46.99210824 56.99617922 52.78473477 C 45.70973153 58.77471520 54.16989876 C 45.64251358 60.05229917 53.66572982 C 46.41851617 57.78852455 53.41949207 H 46.11170900 60.19357234 52.69207214 NAME = C11H16N2O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H16N2O/c1-8(14)13-10(7-12)6-9-4-2-3-5-11(9)13/h9-11H,2-6H2,1H3/t9-,10+,11+/m1/s1 # SMILES : N#C[C@@H]1C[C@@H]2[C@@H](N1C(=O)C)CCCC2 # Smarts: Unknown # Reference code: CASROD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 22.60334569 28.87168467 27.10691902 H 22.55027617 29.96231447 28.48926303 N 26.52539613 27.03660932 23.55024252 C 26.80355793 27.96763139 24.18766595 H 26.98565486 27.80576016 26.80433507 O 27.84512731 30.96270268 23.18817591 N 26.29017665 30.29534675 24.70259549 C 27.12710850 29.12384854 25.03886733 C 23.81760757 30.79930698 25.31861474 C 26.82273104 31.21597706 23.82214592 C 26.09387709 32.53451108 23.66324019 H 28.18084451 29.38133249 24.86236385 H 23.72753312 31.71262039 24.71745715 H 23.45481721 29.96530544 24.69769825 H 25.17480329 32.39604848 23.07828083 H 25.81483313 32.98420182 24.62549323 H 26.75417780 33.21490744 23.11894339 C 26.78455005 28.84464808 26.52001141 C 25.30636127 29.22047363 26.55317003 C 25.26058620 30.52239898 25.73898939 C 22.97196591 30.94437909 26.59960169 C 23.09555713 29.74857041 27.55884508 C 24.55816073 29.38069764 27.86938943 H 27.38603520 29.50743694 27.15972704 H 24.77209868 28.45615606 25.95856705 H 25.59341391 31.35506172 26.39149767 H 23.28687217 31.86257151 27.12406038 H 24.60099963 28.45305862 28.45859151 H 25.03254175 30.16812046 28.47931566 NAME = C10H14N2O2S2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H14N2O2S2/c1-13-3-5-15-9(7-11)10(8-12)16-6-4-14-2/h3-6H2,1-2H3/b10-9- # SMILES : COCCS/C(=C(/C#N)\SCCOC)/C#N # Smarts: Unknown # Reference code: CASZUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 2.78272983 10.70154457 20.50180068 C 3.91933968 11.02896737 18.70583496 H 3.25341866 10.40491784 18.07913773 C 5.43757330 11.19840928 16.90935154 H 4.83674503 10.52692068 16.27028402 O 5.26693174 10.89530220 18.28517065 S 4.35798941 8.86529963 20.30973188 C 3.96860037 7.19256120 22.42288800 C 3.55617576 8.34116647 21.78299596 C 6.02748338 5.44624188 23.19116034 H 6.55521028 4.57431299 22.78259325 H 5.23945284 5.08245347 23.86401199 C 3.29583906 6.70598529 23.56897014 C 2.43912002 9.06829766 22.26018648 N 2.78899078 6.25617137 24.51943489 N 1.54098999 9.72509650 22.61442660 S 5.25295462 6.21611931 21.72797044 H 4.46572257 11.23352333 20.79097034 H 3.58195874 12.08055801 18.61219787 H 5.15489220 12.24330192 16.68740318 H 6.49923167 11.05811778 16.67945082 C 7.00352823 6.35362778 23.92021453 H 7.76616972 6.74286607 23.21784904 H 7.53242348 5.75617418 24.69206031 C 7.13140363 8.36640131 25.13964215 H 7.72500854 7.91178174 25.95323880 H 7.82339677 8.82837032 24.41251844 H 6.48193991 9.14078550 25.56163271 O 6.28590021 7.41364318 24.51673222 NAME = C16H17NO5:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H17NO5/c1-9(2)14-10(3)8-13(18)15(14)22-16(19)11-4-6-12(7-5-11)17(20)21/h4-9,14-15H,1-3H3/t14-,15-/m1/s1 # SMILES : O=C1C=C([C@H]([C@@H]1OC(=O)c1ccc(cc1)N(=O)=O)C(C)C)C # Smarts: Unknown # Reference code: CAXMUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 9.05815574 18.91072476 28.28733244 C 15.92158679 19.64002598 23.07393695 C 10.30085893 19.37475460 27.62079777 C 10.45335507 19.15280138 26.25387008 C 11.62093319 19.58387116 25.63329487 C 16.91494658 19.35381865 20.65848526 C 17.22915945 19.21360107 23.78864327 C 18.26005681 20.34581647 23.87886834 C 16.93797825 18.61775605 25.17174993 H 15.26409531 18.75182595 23.04698663 H 9.66159592 18.65230040 25.70184369 H 11.76207779 19.42974445 24.56628499 H 16.83334821 19.77272001 19.64935585 H 17.97832204 19.34913239 20.94246399 H 16.60097119 18.29909451 20.63038378 H 17.66597103 18.40945984 23.17218163 H 19.21019530 19.96728461 24.27831792 H 16.19750021 17.80767816 25.11465532 H 16.55511109 19.37817097 25.86662238 H 17.85424995 18.20407946 25.61407362 O 8.94798217 19.12370021 29.49563820 O 13.83459856 22.57354016 22.67503681 O 13.99648394 20.30916537 24.46984180 O 14.72561707 21.36928212 26.35146953 C 14.67075107 21.69317995 22.57410105 C 15.41111630 21.25659161 21.38888263 C 16.09931633 20.12018624 21.64110250 C 15.13525680 20.78219117 23.73397148 C 13.88691324 20.71473744 25.76306403 C 12.61719194 20.22977268 26.37979856 C 12.43515154 20.44775599 27.75269878 C 11.27375896 20.01820155 28.38342787 H 15.34464250 21.76753736 20.42995092 H 15.76035279 21.37927783 24.41460517 H 13.21831700 20.95895034 28.30984746 H 17.92479691 21.14626993 24.55364432 H 18.46695849 20.80248815 22.90121403 H 11.10653014 20.17127221 29.44676012 NAME = C13H16O6:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H16O6/c1-16-11(15)12-3-2-10(14)19-9(12)8-13(5-4-12)17-6-7-18-13/h2-3,9H,4-8H2,1H3/t9-,12-/m1/s1 # SMILES : COC(=O)[C@]12C=CC(=O)O[C@@H]2CC2(CC1)OCCO2 # Smarts: Unknown # Reference code: CAXNAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.76737835 34.26655126 23.79449198 C 22.95948334 31.72540250 23.42999271 C 22.33611678 33.04241330 22.96029262 C 22.40772783 35.54891438 23.01028701 C 21.65043474 37.77894757 23.18832186 O 20.88847324 32.89751920 22.93191686 O 19.01757505 32.68253584 24.12731344 O 22.55260212 35.67962315 21.81508083 O 21.96643160 36.52523585 23.83414058 H 22.55569173 31.44322015 24.41201713 H 22.69350773 30.93391448 22.71810064 H 22.60259022 33.23200737 21.91356213 H 20.85803455 37.63426319 22.44464549 H 22.53845169 38.19093155 22.69387632 H 21.31140856 38.43943957 23.99049299 C 20.89517502 33.58889572 25.26257236 C 22.07093090 34.21708666 25.12738727 H 20.35534675 33.54811444 26.20664578 H 22.53711884 34.72126538 25.97652054 C 25.65373252 29.87687073 23.05581853 H 24.94401617 29.20995761 22.53577869 H 26.46309993 29.27918325 23.49206132 C 24.31585775 34.28671989 23.94188085 C 24.88502285 32.96903091 24.46712074 C 24.48153496 31.80245684 23.56441715 C 26.12716074 31.00317666 22.15181575 O 25.05335548 31.94348515 22.25082128 O 25.00751652 30.58828486 24.11709069 H 24.59401740 35.11766225 24.60636737 H 24.75181674 34.49938458 22.95588262 H 25.98152319 33.02039867 24.51032539 H 27.07473598 31.44140860 22.51251777 H 26.23459507 30.72171289 21.09744918 H 24.52991760 32.75490584 25.48652487 NAME = C8H19Cl2N7P3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C8H19Cl2N7P3/c9-18(10)11-19(14-1-2-14,15-3-4-15)13-20(12-18,16-5-6-16)17-7-8-17/h18-20H,1-8H2 # SMILES : ClP1(Cl)[N]P([N]P([N]1)(N1CC1)N1CC1)(N1CC1)N1CC1 # Smarts: Unknown # Reference code: CAZZIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 160, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 37.28254270 43.67132896 47.02082519 H 37.06182508 41.84470640 47.19721840 H 32.96774791 43.90150542 46.99292356 H 34.50811033 44.91217117 46.85990730 Cl 37.87668198 48.52528447 49.19938925 P 36.99840559 46.79718238 48.55588242 P 37.14793621 44.30003399 49.79025042 P 34.70068062 45.65010047 49.59151808 N 37.85850258 45.57132182 49.06795106 N 35.54680065 44.33460757 49.89992033 N 35.43978325 46.88304933 48.83881547 N 37.54817548 42.84903854 49.04741254 N 37.93809093 44.11099140 51.26276435 N 34.11789387 46.26529991 51.04372183 N 33.34031571 45.16415975 48.70814484 C 38.80854404 42.71871268 48.30438678 C 37.50813702 42.76139504 47.58262682 C 37.23124810 43.49380191 52.39446882 C 37.51778359 44.95322477 52.39301986 C 32.85951890 47.00975438 51.16462007 C 32.98957836 45.64762224 51.75172140 C 32.78135001 46.03499872 47.65810655 C 33.51344461 44.79472312 47.29694793 H 36.19520565 43.18935585 52.23376361 H 36.67161461 45.62907982 52.24377510 H 32.23203350 47.11796118 50.27887303 H 32.91705642 47.88952623 51.80579503 H 33.14094080 45.53231520 52.82541136 H 32.46350520 44.83215024 51.25303976 H 33.28946505 46.98311925 47.47255305 H 31.69152509 46.05347820 47.62062088 H 39.31959846 41.76730230 48.45183136 H 39.44629566 43.60161270 48.23416629 H 37.84393514 42.81648972 52.98953235 H 38.34231675 45.35126426 52.98415273 NAME = C15H12N2O(4):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) # SMILES : NC(=O)N1c2ccccc2C=Cc2c1cccc2 # Smarts: Unknown # Reference code: CBMZPN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.06567426 20.98233067 25.91131772 C 19.71709073 21.14784111 25.58118726 C 18.73407628 20.77564358 26.49647950 C 19.08555014 20.22792043 27.73564403 N 17.82118340 17.80842200 27.29466221 H 22.47181368 20.35943030 27.41773035 H 21.84158492 21.26020905 25.19845609 H 19.43262265 21.55910748 24.61312921 H 17.67593350 20.88182046 26.25685126 H 17.23125276 17.02710328 27.04350930 H 18.36320507 18.24953652 26.56282909 C 16.65639214 21.06266143 30.09864525 C 16.42520919 21.66565444 31.33220186 C 17.41451851 21.62995895 32.31940783 C 18.62569408 20.99933420 32.06397739 C 20.18993666 19.78353032 30.59109462 C 20.86168383 19.64773162 29.42082966 C 20.44479109 20.10344059 28.10445032 C 18.88947965 20.39477385 30.81841470 C 17.86872459 20.42132975 29.84372855 N 18.06217671 19.74045862 28.60231553 C 17.41114979 18.51228785 28.40579006 O 16.56861356 18.08776889 29.18741632 H 15.88586934 21.04811341 29.32964863 H 15.46804207 22.14707039 31.53031148 H 17.23627100 22.09102035 33.29056066 H 19.39915883 20.97204804 32.83273641 H 20.72287937 19.48856327 31.49819351 H 21.87985642 19.25604759 29.47681166 NAME = C12H12N2O6:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H12N2O6/c15-9(16)5-13-11(19)7-2-1-3-8(4-7)12(20)14-6-10(17)18/h1-4H,5-6H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18) # SMILES : O=C(c1cccc(c1)C(=O)NCC(=O)O)NCC(=O)O # Smarts: Unknown # Reference code: CEBBOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 47.61536404 58.53820090 42.75876149 H 46.42829475 58.58820528 40.79409475 N 46.17035878 60.16631511 42.07235579 H 45.71386723 61.03763589 42.31074980 O 47.19513974 61.40024830 39.89711440 H 47.68076358 61.78953068 51.73092631 C 46.41890009 60.32956229 39.57368875 C 45.91796938 59.56395280 40.78999135 H 44.84826241 59.36837406 40.62906757 C 47.06226995 59.61664112 42.95986143 C 47.30553229 60.42036666 44.20471984 C 47.31213560 61.82296446 44.20849178 H 47.14618556 62.37800233 43.28408641 O 48.99614691 60.01725896 52.34102820 O 47.53659351 58.53821269 48.01635097 H 48.72375281 58.58826214 49.98096163 N 48.98156867 60.16638211 48.70269333 H 49.43805754 61.03769208 48.46425251 O 47.95675198 61.40016837 50.87801665 H 47.47118062 61.78961267 39.04422245 C 48.73319572 60.32961082 51.20137960 C 49.23406142 59.56402015 49.98503602 H 50.30378296 59.36846331 50.14588735 C 48.08964143 59.61667266 47.81522787 C 47.84632668 60.42037769 46.57036548 C 47.83961849 61.82297497 46.56660546 H 48.00552565 62.37801475 47.49101731 C 47.57584569 62.51882895 45.38755258 H 47.57580520 63.60851801 45.38755692 C 47.57595664 59.72791733 45.38754023 H 47.57599585 58.63907997 45.38753367 NAME = C12H16O4(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H16O4/c1-11(2)6-4-5-12(11,3)9(14)7(6)8(13)10(15)16/h6,13H,4-5H2,1-3H3,(H,15,16)/b8-7+/t6-,12+/m0/s1 # SMILES : OC(=O)/C(=C/1\C(=O)[C@@]2(C([C@H]1CC2)(C)C)C)/O # Smarts: Unknown # Reference code: CEBNEC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 31.49271097 62.20756366 83.62621888 C 32.45894571 62.70903901 83.05225999 C 32.47787094 62.53286876 81.53726494 O 31.40996446 61.83348834 81.14410243 C 33.38896765 62.98764756 80.63078096 C 35.74740884 62.47000003 79.14998121 C 34.43332079 61.70304879 78.83925725 C 33.34591740 62.77115112 79.13356734 H 30.93946396 61.66557212 82.01429522 H 36.32498624 62.02127047 79.96831479 H 36.41586033 62.51899782 78.28017805 H 34.30005321 60.81581354 79.46896876 H 34.39019466 61.37023299 77.79439880 H 32.35121733 62.54025612 78.73739018 H 34.93854849 63.26107979 76.78357544 H 33.35798004 64.02197986 76.54313323 C 34.62182080 63.72815806 80.87880704 O 35.09770137 64.11440805 81.96338285 C 35.28030061 63.92253359 79.51958377 C 34.00293443 64.08983637 78.61267447 C 34.29796773 64.08813683 77.10923129 C 33.18071152 65.34345774 78.94022022 H 34.15266581 63.69410038 83.00456512 H 34.79107036 65.02427271 76.81376135 H 32.93141310 65.42767155 80.00575875 H 32.23524273 65.33562666 78.38028043 H 33.72475954 66.25329138 78.65217901 C 36.36750335 64.97565954 79.48022137 H 36.80642613 65.04768766 78.47621510 H 35.98301834 65.96483501 79.76123180 H 37.17255496 64.72932937 80.18481671 NAME = C10H10N2O4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H10N2O4/c1-2-16-10(14)8(12-15)9(13)7-3-5-11-6-4-7/h3-6,15H,2H2,1H3/b12-8+ # SMILES : CCOC(=O)/C(=N/O)/C(=O)c1ccncc1 # Smarts: Unknown # Reference code: NARPAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.89242529 32.17222033 22.76159788 H 21.98499432 34.67898634 22.77379538 O 23.87516354 34.01941502 25.87276627 C 22.52583735 34.08209259 23.51745878 C 22.83205921 32.68741117 23.00400812 H 23.35951622 32.09397223 23.76048023 H 23.44425562 32.72916525 22.09434887 O 27.19633733 34.29628172 26.31253007 O 27.02320720 37.08598385 24.60983717 O 23.74965139 34.84108225 23.74658714 N 25.86989416 36.38764051 24.25268384 C 26.13564643 35.99096315 27.61668587 C 25.21872591 37.04586251 27.65162695 C 26.37316859 35.19122061 26.38292150 C 25.54676214 35.51473013 25.14050170 C 24.30625196 34.70578567 24.96188792 H 27.14225696 37.69069877 23.85807487 H 24.64263362 37.32189603 26.76851677 N 25.72618521 37.46557844 29.97056500 C 26.60288485 36.44880189 29.92449725 C 26.84441414 35.68717070 28.78486055 C 25.05432871 37.74723316 28.84657035 H 27.13724341 36.23752832 30.85344340 H 27.56341102 34.86907869 28.78511383 H 24.34638636 38.57712380 28.90562036 NAME = C15H20O4(4):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3/t11-,12-,15-/m1/s1 # SMILES : CC(=O)CCC[C@]1(C)C[C@H]2OC(=O)C(=C)[C@H]2CC1=O # Smarts: Unknown # Reference code: CEGDOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.87269089 28.05949618 29.98081648 C 39.11684981 28.82936763 29.26709543 O 36.20931001 27.93923160 31.17596861 O 36.38277024 27.70963970 28.93443756 H 38.87782625 28.51850189 28.25001863 H 40.09782939 29.26581150 29.45453710 C 37.81389864 29.21111307 35.19306118 C 36.93949436 28.22285347 35.97255237 C 37.70771107 27.55569151 37.11244862 C 37.92028927 28.45117292 38.33129269 C 38.33769072 30.55315465 31.94071109 C 38.30278434 29.03161762 31.69277819 C 37.02848048 28.37492559 32.29543121 C 36.20941293 29.31785495 33.16815400 C 37.06515559 30.11903430 34.17123743 C 38.96090652 27.98989547 39.32938832 O 37.28095775 29.47569435 38.49586074 H 38.61156171 28.64725909 34.67932375 H 38.32806673 29.88663046 35.89111472 H 36.54834184 27.44323169 35.30254417 H 36.07208864 28.74120657 36.40396117 H 38.68336268 27.16602160 36.77672622 H 37.16114311 26.67007300 37.48267163 H 39.19846358 28.58711380 32.14955736 H 37.29812274 27.46335880 32.84948942 H 35.42723551 28.75422964 33.69430419 H 35.67793857 30.01939058 32.50700625 H 38.89699562 26.90790306 39.51021050 H 38.85607973 28.54080439 40.26903140 H 39.96208280 28.18344822 38.91371258 H 37.51515978 31.03296725 31.38336371 H 39.27327612 30.99642930 31.58020023 C 38.16782598 30.88932329 33.41323798 C 36.18437125 31.14351961 34.90796359 O 38.87722756 31.70913312 33.96819095 H 35.39752454 30.64335411 35.48641589 H 35.69568457 31.82276392 34.19574474 H 36.79067484 31.74412454 35.59519959 NAME = C19H12BrFO3S(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H12BrFO3S/c1-11-19(25(22,23)15-4-2-3-14(21)10-15)18-16-7-6-13(20)9-12(16)5-8-17(18)24-11/h2-10H,1H3 # SMILES : Fc1cccc(c1)S(=O)(=O)c1c(C)oc2c1c1ccc(cc1cc2)Br # Smarts: Unknown # Reference code: CEGYEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 37.19725425 40.81991932 34.28731191 S 34.28022130 37.68128873 27.86583731 O 33.90117805 34.51916389 30.19142867 O 33.65085654 38.91853596 28.29870955 O 33.82064108 37.04040847 26.64381665 C 34.22281128 36.49902976 29.17507508 C 34.65697556 36.64134771 30.55523741 C 35.22244580 37.66362429 31.38379694 C 35.43745615 39.00426678 30.98541203 H 35.10794115 39.33152530 30.00427530 C 36.01355549 39.92690809 31.83479932 H 36.16511378 40.95414770 31.50918535 C 36.39088877 39.53489142 33.13270813 C 36.17382272 38.25244776 33.58138041 H 36.45015364 37.96470191 34.59479808 C 35.58076345 37.28859655 32.72749049 C 35.33965766 35.97012423 33.21432366 H 35.62121604 35.73730026 34.24105231 C 34.76081986 35.00607815 32.42294631 H 34.56289124 33.99693473 32.77932314 C 34.44271606 35.38063072 31.11204272 C 33.77953452 35.20112729 29.01262522 C 33.19752931 34.41718625 27.89886127 H 33.49820589 34.83022791 26.93300795 H 33.51104456 33.36940417 27.98339752 C 36.04056096 37.99905211 27.68685740 C 36.95591797 36.94585037 27.70589185 H 36.61707538 35.92500460 27.87396225 C 38.30953390 37.22323334 27.51956598 H 39.03691475 36.41267104 27.54111927 C 38.74409825 38.53296296 27.30911392 H 39.79663612 38.77070789 27.16585046 C 37.79961174 39.55360498 27.29007117 C 36.44397267 39.31798513 27.48041938 H 35.72537014 40.13556249 27.47590970 F 38.21552658 40.82551626 27.09014599 NAME = C10H16N2O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H16N2O6/c1-3-17-9(15)7(13)11-5-6-12-8(14)10(16)18-4-2/h3-6H2,1-2H3,(H,11,13)(H,12,14) # SMILES : CCOC(=O)C(=O)NCCNC(=O)C(=O)OCC # Smarts: Unknown # Reference code: CEJJUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.89232390 21.71251175 15.40362986 C 24.41304745 22.22906258 16.86864045 H 25.10660695 22.37687354 17.70826901 H 23.97520157 21.22614347 16.97030411 O 22.83106023 22.40287227 19.04677029 H 24.36300365 22.29379136 14.70556647 H 25.49868573 23.44666152 15.44577332 C 22.64517203 23.17356997 18.12068782 C 21.53478423 24.25299086 18.13172211 C 19.76669990 25.13469454 19.59134934 H 18.49814428 24.44583997 17.96796213 H 19.98578220 26.10110599 19.11726016 N 20.86722814 24.23618050 19.31373391 H 17.04146937 26.20343691 18.66162700 O 23.34068844 23.20894018 16.98389807 O 21.30874297 25.01009147 17.19666049 H 13.82876475 27.43392414 23.93817673 H 12.69308563 26.28104302 23.19798239 C 15.54658502 26.55412753 20.52305329 C 16.65697673 25.47471068 20.51202131 C 18.42505775 24.59300331 19.05239236 H 19.69361354 25.28185822 20.67577954 H 18.20597616 23.62659139 19.52648103 N 17.32452856 25.49151648 19.33000713 H 21.15028029 23.52425295 19.98210947 O 14.85107730 26.51876601 21.65984861 O 16.88302621 24.71761827 21.44708765 C 13.11513790 27.29045593 23.11738107 H 12.29943888 28.01519114 23.24011521 C 13.77871225 27.49863745 21.77510250 H 13.08515079 27.35081567 20.93547751 H 14.21655135 28.50155863 21.67342971 O 15.36068382 27.32481213 19.59696250 NAME = C17H19NO2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H19NO2/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18-16/h3-5,8-9,18H,2,6-7,10-11H2,1H3 # SMILES : CCOC(=O)c1[nH]c2c(c1c1ccccc1)CCCC2 # Smarts: Unknown # Reference code: CELXOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 1.21248704 9.52523748 16.71323103 O 1.42792626 7.43902465 20.31759086 H 0.20163310 9.06391171 18.59051626 H 0.87885982 7.64537900 17.77091614 H 0.30596220 9.44828232 16.09829214 C 3.59182694 8.34314520 20.60835600 C 4.76375465 9.09288456 20.40623626 C 5.56942720 8.90474317 21.56675787 C 2.33395697 8.15388234 19.89831522 C 5.14314796 9.89623718 19.23094066 C 5.17302193 9.33718595 17.94298258 C 5.55941569 10.09829334 16.84215995 C 5.92981372 11.43530835 17.00485999 C 5.52568051 11.23901768 19.38152713 O 2.26760104 8.85594231 18.74101703 H 7.57490678 9.41766479 20.98972743 H 1.38453805 10.58405807 16.94452326 H 2.06333273 9.16373418 16.12170115 H 4.89048393 8.29331204 17.81267958 H 5.57704041 9.64399447 15.85100793 H 6.23251501 12.03030570 16.14321686 N 3.70139614 7.72601795 21.83773831 C 6.94159850 9.42003850 21.88930158 C 7.58195973 8.57670495 23.00455632 C 6.61310897 8.34465232 24.17301563 C 5.37644033 7.53772175 23.73792463 C 4.88291936 8.05185255 22.42705045 H 2.95415982 7.14945803 22.21013052 H 6.89026452 10.47362570 22.21430322 H 8.49582617 9.06858085 23.36718075 H 7.89189493 7.60213052 22.59229812 H 6.28800873 9.31950463 24.57140509 H 7.12201080 7.82308830 24.99562727 H 4.58963599 7.59363613 24.50686116 H 5.64098841 6.46944400 23.64620629 C 5.91249856 12.00221333 18.27995309 H 6.19694022 13.04558267 18.41851817 H 5.49800978 11.69238464 20.37245600 NAME = C12H19NO6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H19NO6/c1-17-12-11(16)9(10(15)8(6-14)19-12)13-5-7-3-2-4-18-7/h2-4,8-16H,5-6H2,1H3/t8-,9+,10-,11-,12+/m1/s1 # SMILES : CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)NCc1ccco1)O # Smarts: Unknown # Reference code: CEMZAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.60712801 21.03607916 23.41595621 H 8.92802174 20.27660077 23.84292495 H 9.01181854 21.69118689 22.76659523 O 10.56526792 22.00641195 27.41067106 O 13.12441722 23.19801048 27.27364007 H 13.50618063 22.50187616 27.83098316 O 10.36232371 24.00690352 23.43575853 H 10.43244674 23.86298070 22.48141558 O 10.93420578 20.90092990 25.36209232 O 10.59894179 20.42946117 22.58947213 H 11.15722092 19.89584241 23.17889458 C 11.51573266 21.47649357 26.52854711 H 12.04373659 20.62503427 27.00290323 C 12.51810314 22.58263727 26.14449308 H 13.28294579 22.07558407 25.52399313 C 11.82575273 23.65938183 25.30349812 H 11.03818224 24.11186466 25.92780721 C 11.12593609 22.98858475 24.10104017 H 11.87854440 22.56941453 23.41325515 C 10.20087614 21.85139264 24.55642870 C 9.72970663 21.01847483 28.00924525 H 9.09537193 20.51261854 27.26508941 H 9.09680383 21.54214512 28.73312450 H 10.33293263 20.25819229 28.53569655 H 13.83776565 23.60599406 23.46051281 H 14.67306988 23.96910740 24.98663169 H 14.40857782 27.64599562 21.19485859 N 12.72482985 24.75086855 24.93142865 H 12.19475088 25.39798098 24.34731706 O 14.02493854 26.05613778 22.48141808 C 13.97026920 24.38010057 24.24713911 C 14.61402227 25.56551397 23.62593410 C 15.69589817 26.33503382 23.94792743 H 16.34351838 26.18993992 24.80520873 C 15.78875739 27.35886698 22.95180197 H 16.52718794 28.14974561 22.88514742 C 14.75333280 27.14607190 22.09134647 NAME = C24H28O4S2:GW5000.v0 # Number of atoms: 58 # Common name: Unknown # InChI=1S/C24H28O4S2/c1-5-15-24(30(27,28)22-12-8-19(3)9-13-22)16-14-23(17-20(24)4)29(25,26)21-10-6-18(2)7-11-21/h5-13,15,17,20H,14,16H2,1-4H3/b15-5+/t20-,24-/m0/s1 # SMILES : C/C=C/[C@@]1(CCC(=C[C@@H]1C)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: SUTZUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 78, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.16754048 37.74501052 22.85315139 H 23.99047168 36.95848125 22.10523718 H 23.20715116 38.23018389 23.06357089 H 24.82960102 38.48781879 22.38646917 C 24.10063496 37.19599078 25.32276420 H 23.10474825 37.63857294 25.37218594 C 24.66981662 36.66038723 26.47879808 H 24.13714801 36.66796498 27.42875637 C 25.93836196 36.08721119 26.41075114 C 26.64166102 36.04862756 25.20298589 H 27.62798826 35.58781750 25.16329607 C 26.06222928 36.59026400 24.06134546 H 26.60784401 36.55780187 23.11694426 C 27.86320831 36.66869039 28.34569593 C 27.32759210 37.97986563 28.83014620 H 26.86429938 37.84216603 29.81824913 C 30.28336836 37.30612538 28.66308767 H 30.68830188 37.74981984 27.73437899 C 31.41507192 36.47758288 29.29730501 H 31.80377900 35.77334654 28.55000440 H 32.24305414 37.11188394 29.63094403 H 31.05583381 35.88376782 30.14771960 C 29.16570340 36.38370978 28.24973535 H 29.45790895 35.40276245 27.86763291 H 30.43062745 37.58452287 31.39406896 O 27.40408457 34.19922760 27.51924483 O 25.65856470 35.37585911 28.92583403 S 26.68354595 35.40803459 27.89025276 H 29.50442922 37.75758495 33.59963150 H 26.52435688 38.33179366 28.16471409 C 28.44347991 39.03075860 28.86474909 H 28.68213235 39.33901756 27.83690063 H 28.08696032 39.92766753 29.38680117 C 29.73507955 38.49932220 29.51315593 C 29.63184598 38.20150861 30.97952370 C 28.69982987 38.67168220 31.81924051 H 27.90080336 39.31492514 31.44005988 C 30.32109030 41.30747933 30.11549511 C 29.60889536 42.23307145 29.35138364 H 29.51467777 42.08532349 28.27668363 C 29.04634444 43.34376596 29.97666714 H 28.49381040 44.07088129 29.37994085 C 30.48288352 41.49036852 31.49100237 O 32.21899719 39.49330083 30.09773771 O 31.16494883 40.16307199 27.89986653 S 31.04065326 39.87227785 29.32607497 C 28.67415467 38.40381117 33.28827408 H 28.73795498 39.34552207 33.85654545 H 27.73086915 37.92357761 33.58957717 C 29.18241205 43.54523545 31.35761498 C 28.59388743 44.75916263 32.02325211 H 29.35689235 45.54255360 32.14719831 H 27.77643562 45.18808412 31.43108693 H 28.20823209 44.52285030 33.02338560 C 29.91128252 42.60362333 32.10033217 H 30.03700259 42.74812920 33.17451656 H 31.06235724 40.77118408 32.06612480 NAME = C13H17NO3(4):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H17NO3/c1-17-12(15)9-6-8-7-13(8)5-3-2-4-10(14-16)11(9)13/h6,8,11,16H,2-5,7H2,1H3/b14-10+/t8-,11+,13+/m1/s1 # SMILES : O/N=C/1\CCCC[C@]23[C@H]1C(=C[C@@H]3C2)C(=O)OC # Smarts: Unknown # Reference code: CENMIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.57769455 19.38143112 34.99598667 O 28.45086325 18.68938204 32.49136430 C 28.02330767 18.08674641 31.25733000 H 28.68864984 18.76643554 35.12325290 H 28.61872214 17.19238777 31.03213820 H 26.97377477 17.81961867 31.41086251 C 31.42371591 20.45694691 33.97298726 C 31.51945595 21.74712499 33.19944994 C 33.95314133 22.02742859 34.09874488 C 33.69603804 21.99695476 35.61671414 C 32.86224360 20.80774808 36.12047807 C 31.49174694 20.73427404 35.49435193 C 30.35516243 21.53967768 36.06262709 C 30.30009244 20.01664464 36.11816206 C 30.15210384 19.65109007 33.80580626 N 30.45287554 22.13139318 32.59342678 C 29.74669567 19.11706547 32.49568953 O 30.48662648 19.02291855 31.53168654 H 32.28515660 19.82893018 33.68148507 H 34.27776840 21.03069381 33.75752358 H 34.66600605 21.97878488 36.13628809 H 33.40389600 19.86894271 35.91235242 H 32.76443974 20.87158136 37.21550189 H 29.66456887 22.04436584 35.38737755 H 30.54856652 22.05800084 37.00205061 H 30.35876319 19.52528559 37.08920129 H 29.77763817 23.50970134 31.52547213 C 32.79997157 22.54417344 33.22482488 O 30.64165447 23.38235933 31.94730754 H 32.54199631 23.57326800 33.52530120 H 33.14560703 22.64206659 32.18240404 H 34.81025104 22.69096216 33.91040737 H 33.20475689 22.93738353 35.91751441 NAME = C17H16O2(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H16O2/c1-19-13-6-4-10(5-7-13)14-9-15(18)17-12-3-2-11(8-12)16(14)17/h2-7,9,11-12,16-17H,8H2,1H3/t11-,12+,16-,17+/m1/s1 # SMILES : COc1ccc(cc1)C1=CC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 # Smarts: Unknown # Reference code: CENQET # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.15792121 23.09945359 14.20859538 H 20.53187203 23.64994337 14.90860608 C 22.41077902 22.61506035 14.43931799 C 21.50001201 20.55094359 11.78948960 H 20.54664366 20.43726914 11.26451740 C 21.84293875 22.04037029 12.14501544 H 22.14109227 22.60146417 11.24986773 H 20.95861571 20.27500531 13.93426244 C 22.56352270 23.11289658 16.89257367 H 21.49398502 23.31866108 16.91465085 C 23.28776230 23.22327798 18.06447975 H 22.80962961 23.51775820 18.99781233 O 19.62181489 23.06555326 12.34967493 H 21.55579226 18.79041051 13.12425545 C 22.95731231 21.90692371 13.21313706 H 23.91155653 22.35153552 12.89662824 C 23.11023266 20.33793989 13.35551788 H 23.63016202 20.01234724 14.26230861 C 23.70076779 19.88370537 12.02985993 H 24.74529303 19.62126105 11.87253164 C 22.74275053 20.01366695 11.09792707 H 22.84481522 19.88016671 10.02261716 C 21.64671930 19.88198837 13.17420462 C 23.17344322 22.72113788 15.67926820 C 24.66664088 22.94715021 18.07311457 C 25.29759240 22.55423107 16.88540147 H 26.36280987 22.33577966 16.86019917 C 24.55028048 22.44189002 15.71484386 H 25.06330234 22.14168922 14.80212418 C 26.68624319 22.81211244 19.34428342 H 26.90517048 21.76737024 19.07408108 H 27.26149114 23.48870974 18.69335936 O 25.28795092 23.08623044 19.27530516 H 26.97007507 22.98404897 20.38675911 NAME = C17H14N2O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H14N2O3/c20-18-19-6-5-11-8-14-17(22-9-21-14)16-12-4-2-1-3-10(12)7-13(19)15(11)16/h1-4,8,13H,5-7,9H2/t13-/m1/s1 # SMILES : O=NN1CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1 # Smarts: Unknown # Reference code: CENWAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.05125100 41.21513565 31.70207785 C 27.67002170 41.38830228 30.22421045 C 26.42864513 42.23440410 30.13469608 C 25.44048438 41.96819226 29.18591688 C 24.28371857 42.74402347 29.11682808 C 24.10692964 43.79618810 30.01603554 C 25.08452062 44.07502187 30.96747493 C 26.26023577 43.30700287 31.04081962 C 27.32989238 43.57925872 32.01649901 H 27.20213369 40.70587157 32.19542017 H 27.49886572 40.40636847 29.76702210 H 25.57901064 41.13292170 28.49780201 H 23.52002890 42.52059458 28.37213296 H 23.20143877 44.40170697 29.98045336 O 26.80119234 45.96889154 32.50206726 C 27.51794804 44.79861695 32.66019611 C 27.30565423 46.85430674 33.51332774 H 24.93450583 44.89556997 31.66459731 H 27.44366793 47.85426412 33.08396592 H 26.60221431 46.87173956 34.36674149 N 29.18280219 40.30919456 31.88133464 N 29.01649269 38.97447509 31.94577708 C 30.49674386 40.81697776 32.22459029 C 30.38058983 41.72040872 33.44972582 C 29.36142387 42.80682914 33.20043841 C 28.28652879 42.56809877 32.33785631 C 29.52527638 44.06723753 33.81057329 H 31.12961805 39.93955771 32.40419428 H 30.91048075 41.38179595 31.37344575 H 31.35843346 42.16798234 33.67761085 H 30.09851116 41.10737602 34.32144047 H 28.50882895 41.86790673 29.69024762 H 30.37115570 44.27453342 34.46422169 O 28.57180795 46.34162546 33.94901325 C 28.58288047 45.02997903 33.52954012 NAME = C11H16N2O(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H16N2O/c1-8(2)13-11(14)9-6-4-5-7-10(9)12-3/h4-8,12H,1-3H3,(H,13,14) # SMILES : CNc1ccccc1C(=O)NC(C)C # Smarts: Unknown # Reference code: CEPWIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.26574703 39.48983393 40.00180183 H 41.86913104 38.59112645 39.83484853 H 40.23555496 39.16807934 40.23621720 H 41.66876681 40.00467168 40.88981453 O 42.06157145 40.54855940 36.28483615 N 42.02930146 42.62903508 35.38074230 H 41.85064932 43.61221967 35.54731638 N 41.33521968 40.31123370 38.82002747 C 41.66642809 41.73108683 36.34609373 C 42.89623438 42.27671601 34.25816577 H 42.69082263 41.21672943 34.05338372 C 44.37915336 42.41696852 34.62589874 H 45.01803375 42.09868540 33.79057082 H 44.61785724 41.79479031 35.49685430 H 44.62768647 43.46164837 34.86459809 C 42.51527434 43.11713361 33.03921529 H 43.12985475 42.83968171 32.17312874 H 42.67986451 44.18968476 33.22720668 H 41.46024631 42.97295622 32.77325163 C 40.79988319 42.23775273 37.44312352 C 40.69106865 41.49903141 38.66872877 C 39.29056205 43.94705218 38.33731643 H 38.73136510 44.87015021 38.19537235 C 40.07384964 43.43205024 37.31120378 H 40.08975065 43.96328939 36.35850552 C 39.90666277 42.05034372 39.71286535 H 39.82689600 41.51564820 40.65741534 C 39.22665562 43.24709345 39.54746155 H 38.62429708 43.63392412 40.37017360 NAME = C14H11BrN2O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H11BrN2O2/c15-12-6-7-13(18)11(8-12)9-16-17-14(19)10-4-2-1-3-5-10/h1-9,18H,(H,17,19)/b16-9+ # SMILES : Brc1ccc(c(c1)/C=N/NC(=O)c1ccccc1)O # Smarts: Unknown # Reference code: CERJUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.90766054 17.89844210 26.39731817 C 18.20237695 16.19110732 26.12896190 H 17.85761808 15.98999009 25.11484905 Br 16.53784336 20.14807077 37.76627472 N 19.08402826 17.80804366 32.25847299 N 18.72337241 17.53365468 30.98856859 H 17.75019910 17.66141732 30.70585532 C 18.20127694 18.28842596 33.07748178 H 17.16235608 18.47439052 32.75789490 C 18.55270619 18.59679309 34.44275162 C 17.88140827 19.43103297 36.61736490 C 17.57052570 19.12693314 35.30343457 H 16.56334871 19.29503093 34.92263150 C 19.08793603 16.70704033 28.73647466 C 18.10100366 17.51399377 28.14963826 H 17.69774563 18.37676133 28.68194969 C 19.19309314 15.39089297 26.70413200 H 19.62096420 14.56251615 26.13996257 O 20.85552302 17.87297310 34.18393305 H 20.48821289 17.70322607 33.26843475 O 20.75045204 16.60264091 30.46371866 C 19.86940641 18.37656232 34.94262019 C 20.15319939 18.69499202 36.27888303 H 21.16326024 18.52168246 36.64736039 C 19.17305509 19.21765225 37.11284490 H 19.40812564 19.45994377 38.14759636 C 19.62620310 16.92939777 30.11571653 C 19.63952399 15.65178077 27.99649042 H 20.42176407 15.04981164 28.45702323 NAME = C19H14O4(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C19H14O4/c1-12-10-11-21-19-17(20)13-6-2-4-8-15(13)22-18(12,19)14-7-3-5-9-16(14)23-19/h2-10H,11H2,1H3/t18-,19-/m0/s1 # SMILES : CC1=CCO[C@]23[C@@]1(Oc1ccccc1C3=O)c1ccccc1O2 # Smarts: Unknown # Reference code: CEVREC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 44.18112211 49.67940044 55.19222455 C 46.18459000 50.42169624 55.54003549 H 46.35511105 50.68644536 54.49759265 O 45.42876909 49.39163931 59.49688191 C 44.73176957 49.50361247 57.25701037 H 43.78993950 49.05837020 57.57438435 C 45.73215147 49.71858574 58.21334246 C 46.51950465 49.09842231 60.40585997 C 47.20456032 47.78086121 60.11068606 C 46.70873553 46.53579245 59.74571268 H 45.64577644 46.39688666 59.54921664 H 47.24566834 44.48721425 59.32112322 C 47.47694642 50.92511792 62.48810354 H 47.21799602 51.89792204 62.92816237 C 46.39343404 49.93095272 62.72944472 H 45.98756558 49.89694902 63.74345401 C 45.90406667 49.10781670 61.79415416 C 46.95772412 50.30190679 57.83912997 C 47.16693376 50.64478049 56.49002012 C 44.78356106 48.14638072 62.06124768 H 44.38570658 48.29094079 63.07257441 H 43.96378071 48.28617392 61.34343954 H 45.11990496 47.10316078 61.97258607 O 48.90525748 49.25534764 60.62987190 O 47.68791561 51.19831930 61.09555169 O 49.00360027 51.23175876 58.60944851 C 47.60815729 45.47084332 59.61631913 C 48.97223106 45.66520700 59.85823846 H 49.65931429 44.82542013 59.75495644 C 48.57265053 47.96473902 60.32169257 C 47.73270674 50.08399191 60.29185564 H 48.42838321 50.59771838 62.94471960 H 48.12327607 51.09727810 56.22918265 C 47.98219721 50.60876850 58.84273327 C 49.48222322 46.92020340 60.20859691 H 50.54603552 47.08514178 60.36948559 NAME = C15H18O4(4):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 # SMILES : O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C # Smarts: Unknown # Reference code: CEWSAY01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 51.24221516 50.51257296 54.61192642 O 51.58080817 53.61298443 57.11063051 O 55.42802861 52.60240014 52.33963157 C 50.89802964 50.58412227 57.00166890 C 51.58739522 50.87741062 55.71849047 C 52.83896151 51.74317753 56.06889168 C 53.16106827 52.78095649 54.97506013 C 54.02444367 54.02686334 55.34707520 C 54.93454613 53.95229558 56.59680461 C 54.84110049 54.20061689 54.09354769 C 54.79133047 52.93145101 53.31265799 C 53.96423004 50.68741172 56.19928571 H 50.09751712 49.85236178 57.08745293 H 52.21612533 53.13944059 54.54212163 H 53.76021284 49.98761030 57.01714219 H 54.02258912 50.11808267 55.26570430 C 52.36119483 52.41216962 57.41035023 C 51.36162052 51.40750981 57.95471892 C 54.21164611 54.10671069 57.94027828 C 53.38281614 52.91130665 58.45175314 C 54.25261836 51.83189862 59.11076025 H 50.72921470 53.32754313 56.74149033 H 51.00657223 51.47117841 58.98401945 H 54.96142447 54.33964251 58.71221865 H 52.73532500 53.31673061 59.24817243 H 53.67885901 50.92651409 59.35324267 H 54.65880423 52.22307043 60.05288774 H 53.34571913 54.87810073 55.49329900 H 53.55654084 54.98708193 57.87567438 C 55.52523816 55.26738781 53.67117078 H 55.56013074 53.04823983 56.57009759 H 55.54816834 56.20141038 54.23319077 H 56.08154150 55.21809897 52.73501731 H 54.94615543 51.13947774 56.36634174 H 55.10351357 51.52774105 58.49183411 H 55.64342196 54.78868044 56.50451276 NAME = C18H22O4:GW5000.v0 # Number of atoms: 44 # Common name: Unknown # InChI=1S/C18H22O4/c1-2-8-20-17(19-7-1)11-13-5-6-14-12-18(16(14)15(13)17)21-9-3-4-10-22-18/h5-6H,1-4,7-12H2 # SMILES : C1CCOC2(OC1)Cc1c2c2c(cc1)CC12OCCCCO1 # Smarts: Unknown # Reference code: MERGIZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.77754910 40.50989867 35.79512694 C 28.34746115 39.51945723 34.71444174 C 27.62509355 39.90848781 40.38627779 C 27.08582652 38.67108466 39.66673262 C 28.05754816 37.48614799 39.63753964 C 29.48223410 37.85140280 39.22429993 H 29.52340560 38.31349668 38.22531241 H 28.10442021 41.37789278 35.80717052 H 28.75898692 40.06503206 36.80257537 H 26.84106130 40.67425916 40.46308634 H 26.14290598 38.36432858 40.14698511 H 27.67887920 36.70885972 38.95453014 H 28.95228658 37.68364324 33.73439175 H 28.11118137 37.02517705 40.63649895 H 27.29241708 39.24911529 34.88140735 H 28.38574247 40.04713547 33.74833607 H 26.82944621 38.97716168 38.63973921 H 28.97710064 37.59151435 35.49775554 H 27.96949577 39.66762898 41.40506399 O 30.08589927 41.03489616 35.49909465 O 31.12900403 38.97482761 35.95683400 O 30.08019488 38.71867204 40.20679591 C 29.20459847 38.25076021 34.64464983 C 30.71217217 38.50889719 34.66190633 C 31.15229725 40.37494662 36.13531648 C 32.50326289 41.14450164 35.81050483 C 32.56856422 41.44058033 37.30404774 C 33.31944216 42.10553409 38.27088498 C 32.87421681 42.05326515 39.61041199 C 31.71926528 41.32594406 39.88944780 C 30.98283314 40.65112640 38.90900940 C 31.40208687 40.72503680 37.59780892 C 30.79863981 40.90108334 41.02716499 C 29.99112813 40.09322747 39.92356635 H 31.25941090 37.57008698 34.50006720 H 33.29190495 40.48397100 35.42527239 H 31.01128105 39.21970870 33.87462597 H 32.37756055 42.00847861 35.14512053 H 30.11384903 36.95308831 39.19672578 H 31.24375297 40.27034190 41.80757609 H 30.21052798 41.70804903 41.48497163 H 33.43150741 42.57006176 40.39248360 H 34.22523543 42.65715658 38.01682187 NAME = C15H18N2O3(3):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H18N2O3/c16-12-5-1-3-7-14(12)19-9-11(18)10-20-15-8-4-2-6-13(15)17/h1-8,11,18H,9-10,16-17H2 # SMILES : OC(COc1ccccc1N)COc1ccccc1N # Smarts: Unknown # Reference code: CICLEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 23.38497091 33.22150371 39.46566738 H 23.41990973 32.42973709 40.21388223 C 22.34800587 34.15131228 39.50610412 H 21.58132213 34.08121465 40.27986998 C 22.27352162 35.18949328 38.56265157 N 21.23159053 36.10876201 38.54191840 H 20.76530416 36.26263296 39.42852584 H 21.42894385 36.96735025 38.03080996 H 20.53302826 40.72036780 33.36125950 C 22.31004281 41.69215017 33.22357542 C 22.98165036 42.88894808 32.95388490 H 22.43832086 43.69868448 32.46339442 C 24.32467571 43.05577489 33.29995630 H 24.82284188 43.99934662 33.07943585 N 20.98814757 41.46842456 32.84726560 H 20.41530890 42.30065431 32.76432738 C 25.01895604 42.02383634 33.92500646 H 26.06547566 42.14579040 34.20070676 C 24.36642606 40.81645299 34.20590366 H 24.91038543 40.01401320 34.70042201 C 23.02790143 40.64884868 33.85743977 C 22.88946731 38.45724601 34.81767625 H 23.76270063 38.05687456 34.27382181 H 23.22384962 38.81417397 35.80455270 C 21.85333114 37.35999492 34.99066531 H 21.40371982 37.15735538 33.99982278 C 22.48380648 36.05883878 35.48053678 H 23.14218953 35.64024788 34.69766480 H 21.69312856 35.31734150 35.68445332 C 23.27964058 35.25251543 37.57306230 C 24.31646224 34.32625655 37.53930474 H 25.08013319 34.43013752 36.76819024 C 24.37652552 33.30059369 38.48546055 H 25.19050477 32.57775465 38.45989863 O 22.28574077 39.51290169 34.07805742 O 20.85653074 37.85346618 35.89590917 O 23.24248597 36.31039814 36.67330343 NAME = C12H10O3:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C12H10O3/c1-8(2)3-4-9-5-12(15)10(7-13)6-11(9)14/h5-7,14-15H,1H2,2H3 # SMILES : O=Cc1cc(O)c(cc1O)C#CC(=C)C # Smarts: Unknown # Reference code: NAWPOR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.04407706 26.32798513 46.78267351 H 24.80783230 25.84082592 45.10060774 H 25.34583683 24.63666123 46.30200363 C 26.49792236 30.80793574 44.35463443 H 25.46566642 30.54943498 44.58154781 C 27.51049598 29.84471450 44.48533326 C 28.86685498 30.18061699 44.18863088 C 27.24202259 28.52415860 44.90767912 C 27.12595538 27.35874805 45.26272574 C 26.87780467 26.02681494 45.68421696 C 27.88464092 25.13510022 45.80187029 H 28.91526063 25.40537184 45.57912187 H 27.68984324 24.11354074 46.12570070 O 29.86098330 29.25815679 44.31011325 H 29.44929804 28.42433454 44.61239380 C 28.48828231 33.77357414 43.20239264 H 29.56134913 33.97426869 42.98682642 C 28.15962674 32.43381421 43.63888833 C 26.80502964 32.10283339 43.93386950 C 29.17166164 31.46324713 43.77175826 H 30.20636054 31.72249659 43.54436190 O 27.65478235 34.68240725 43.06127832 O 25.82334265 33.01221726 43.81436567 H 26.27260785 33.85598931 43.50370075 NAME = C14H12N4O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H12N4O3/c1-21-12(19)8-17-9-15-13-11(14(17)20)7-16-18(13)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3 # SMILES : COC(=O)Cn1cnc2c(c1=O)cnn2c1ccccc1 # Smarts: Unknown # Reference code: CICPAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.42359889 34.71698263 29.26621024 C 34.77541357 31.62099384 35.79672650 H 35.17024886 31.48021719 36.80268756 C 33.47141889 31.22464901 35.49277426 H 32.84232901 30.77157908 36.25834292 C 32.98189825 31.41086261 34.19960645 C 35.01159923 34.48346103 24.30629380 H 35.77905348 33.70254280 24.24960327 H 35.09846817 35.17238038 23.46243759 H 34.02005119 34.01538187 24.32537107 N 35.92834005 32.97080715 32.54777395 N 37.28536982 32.95530377 32.74104694 C 37.82217904 33.58074690 31.70155106 H 38.89937058 33.68522074 31.62804736 C 36.82557440 34.02559145 30.80506293 C 35.61133389 33.61838408 31.38004691 N 34.36702305 33.84441758 30.87996567 C 34.37685057 34.49555046 29.75008869 N 35.48484243 34.95168981 29.08808937 C 36.83285256 34.73140731 29.55563818 O 37.78926210 35.13678579 28.90649023 C 35.08191047 32.38551607 33.52938300 C 35.58345572 32.20332368 34.82387636 H 36.60158652 32.51316287 35.04511707 C 33.77896850 31.98494234 33.21021511 H 33.39610348 32.13060415 32.20430253 C 35.33958199 35.62040255 27.80919586 H 36.25636121 36.19437787 27.62821404 H 34.49268683 36.31946285 27.83730381 C 35.13285853 34.63537566 26.65964828 O 34.91247199 33.45179239 26.78243329 O 35.21005383 35.29678941 25.48544559 NAME = C13H12N4O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H12N4O2/c18-12(16-10-5-1-3-7-14-10)9-13(19)17-11-6-2-4-8-15-11/h1-8H,9H2,(H,14,16,18)(H,15,17,19) # SMILES : O=C(Nc1ccccn1)CC(=O)Nc1ccccn1 # Smarts: Unknown # Reference code: CICTUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 21.24977311 21.45566268 22.56056176 H 21.17428814 20.71878257 23.25702596 O 22.70541529 22.81524482 21.41591073 C 19.99194496 21.84260463 22.06796331 C 19.79995962 22.82870023 21.08865640 H 20.65108910 23.34756102 20.65906819 C 18.48972214 23.09886043 20.70524358 H 18.29771458 23.85784253 19.94699928 C 17.43461672 22.39831131 21.29054107 H 16.39976918 22.58749627 21.01039243 C 17.74306178 21.43819342 22.25354652 H 16.95420826 20.86140429 22.74141392 C 22.49797236 21.93027134 22.24842656 C 23.62761020 21.27393712 23.02734860 H 23.28415831 20.46783530 23.68409953 H 24.06981514 22.05537757 23.66626597 C 27.98132786 20.03065329 19.20403766 H 28.70024059 19.21135374 19.22019693 C 28.01324123 20.98236754 18.18385941 H 28.74876252 20.93581873 17.38236464 C 27.06688060 22.00589078 18.21951456 H 27.04867108 22.77583772 17.44439481 N 25.11303305 21.42556900 21.09197278 H 24.51674093 22.23852619 20.89524664 N 26.13763020 22.12315434 19.17316122 O 25.32372659 19.64393009 22.54688138 C 24.77513354 20.67895354 22.18647007 C 26.12138160 21.19882514 20.14666916 C 27.02557152 20.12510343 20.21017585 H 26.96179624 19.40671647 21.02176522 NAME = C14H20O2(3):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H20O2/c1-9(2)11-5-6-14(4)8-10(3)13(15)16-12(14)7-11/h11-12H,1,3,5-8H2,2,4H3/t11-,12-,14+/m1/s1 # SMILES : CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)OC(=O)C(=C)C2)C # Smarts: Unknown # Reference code: CIDBIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.65461920 26.39688339 25.89598247 C 25.05123362 25.91589861 24.55949020 H 24.19272658 25.27410525 27.00914910 H 23.78888548 26.98958895 26.87975142 H 24.54437404 24.95031321 24.72871616 H 24.26771386 26.62111747 24.24157490 H 25.60942487 25.37128158 22.53816614 C 25.26017198 26.53012839 28.37903175 C 24.61149807 27.08567444 29.41110378 H 25.11551152 27.22608494 30.36595202 H 23.57332920 27.40590510 29.31852088 H 25.31994462 28.51210000 25.54842804 O 27.42206487 25.72231192 27.51809851 C 26.76384834 25.39854943 26.26416940 C 26.09553573 25.74932222 23.44911366 C 27.22570613 24.79516981 23.86350812 C 27.84525568 25.25378983 25.20553214 C 26.16134992 27.84555814 25.78425828 C 28.30032408 24.56976636 22.81352797 C 29.16741706 23.35526929 23.01897116 C 28.48502354 25.37928700 21.76224529 H 26.28559375 24.41010076 26.40207594 H 26.51361255 26.73293151 23.18668965 H 26.76317420 23.80628716 24.05200301 H 28.37337150 26.20853229 25.06586531 H 28.58856739 24.53010601 25.56509769 H 26.91318934 27.96887825 24.99635548 H 28.55714980 22.43900845 23.04865005 H 29.71346079 23.39787587 23.97325526 H 29.90553056 23.24927561 22.21540382 H 29.27515579 25.18267778 21.03718013 H 27.86847266 26.25806054 21.57996763 O 27.28606426 26.29829118 29.65164450 C 26.70771463 26.16938579 28.59340786 H 26.60939647 28.19918628 26.72118469 NAME = C10H11IO4:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C10H11IO4/c1-5-4-6(14-2)8(11)9(12)7(5)10(13)15-3/h4,12H,1-3H3 # SMILES : COC(=O)c1c(C)cc(c(c1O)I)OC # Smarts: Unknown # Reference code: NAWROT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.61151407 29.05665595 32.78555332 C 34.89981355 28.15161076 31.02582870 H 34.05005312 27.62178171 30.57889367 H 35.55999027 28.54631641 30.24854676 H 35.44472665 27.46355675 31.68321935 O 31.87308394 28.71812859 34.93746979 H 32.33624749 28.11755699 34.26739879 O 33.27794492 27.88709947 33.04336286 I 30.45258662 30.59606804 36.99610346 C 32.25391114 29.95959286 34.62998369 C 33.14879936 30.22633021 33.53559959 C 34.44246345 31.99326067 32.14782588 H 35.43623813 31.53937208 32.24910987 H 34.06261063 31.69276451 31.16329088 H 34.55788144 33.08341366 32.15573980 O 31.60561275 33.29756111 35.91807197 C 31.75388808 31.01290159 35.40998687 C 33.51582693 31.57287410 33.26053226 C 32.99912729 32.59006181 34.05670355 H 33.28772099 33.61474067 33.83571995 C 32.12499207 32.33064269 35.12564399 C 31.95671853 34.65742106 35.66403522 H 31.42308487 35.23908964 36.42147220 H 33.03941475 34.82119185 35.77330800 H 31.63225285 34.97687621 34.66221387 NAME = C14H22O2(4):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C14H22O2/c1-9(2)10-8-12(16)13-11(15)6-4-5-7-14(10,13)3/h9-10,15H,4-8H2,1-3H3/t10-,14-/m1/s1 # SMILES : CC([C@H]1CC(=O)C2=C(O)CCCC[C@]12C)C # Smarts: Unknown # Reference code: CIDROX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.46544037 19.39877985 20.06669433 O 20.60682977 19.22326421 19.16392194 H 19.83185230 20.50236240 19.39927783 C 20.56693475 21.51475944 20.81787104 C 20.44260501 22.74519965 21.66688195 C 21.72958334 23.57140368 21.81152098 C 21.53339513 20.53219270 20.93838942 H 19.64528904 23.35701305 21.22500310 H 20.08675994 22.44423358 22.66749384 H 21.45361259 24.53527895 22.26483309 H 22.12001342 23.80457317 20.80767706 H 21.60132865 18.98370403 23.23001481 H 21.35487221 20.67083847 23.67237275 H 22.12597513 17.59213974 20.97731869 C 25.12047611 17.26027637 21.35611999 H 25.76278662 16.64204953 21.99802103 H 24.40804876 16.58957289 20.86042141 H 23.01048585 18.00108677 19.50542732 C 22.83638099 22.93374685 22.65774560 C 23.51178560 21.69293499 22.05911847 C 22.67382264 20.39669847 21.94071472 C 22.10403355 19.95709189 23.30776933 C 22.56764966 18.43222958 20.41150807 C 23.55137558 19.24971926 21.27434204 C 24.42575187 18.35494646 22.18412715 C 25.49172941 19.11165454 22.98948577 H 23.61965230 23.69088504 22.81650227 H 22.44294544 22.70634964 23.66230339 H 24.40547675 21.47934991 22.66051714 H 23.87746648 21.94299103 21.04951284 H 22.88200723 19.87755198 24.07939567 H 24.23461852 19.76897076 20.57768573 H 23.75579938 17.84780702 22.90045207 H 25.76048991 17.70355782 20.57760495 H 26.12404197 18.40145333 23.54046777 H 25.06537956 19.80234611 23.72646665 H 26.15103256 19.69230736 22.32674663 NAME = C10H4Cl4N2O2:GW5000.v0 # Number of atoms: 22 # Common name: Unknown # InChI=1S/C10H4Cl4N2O2/c11-1-3-15-7-5(13)10-8(6(14)9(7)17-3)16-4(2-12)18-10/h1-2H2 # SMILES : ClCc1nc2c(o1)c(Cl)c1c(c2Cl)oc(n1)CCl # Smarts: Unknown # Reference code: NAWTOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 91, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.01295908 33.00476988 29.34391560 N 16.64075288 33.97375591 30.86649974 C 15.63301151 32.51635642 29.11911891 H 15.89912006 31.48762201 28.85648937 H 14.73707340 32.53736024 29.74366969 C 16.73488723 33.19752514 29.82862730 C 17.94388544 34.36122242 31.13265490 C 18.79736408 33.75618830 30.17633587 Cl 17.47019974 35.95449904 33.31904608 C 18.45536997 35.19549424 32.13805827 Cl 21.16163898 33.15110096 28.94247541 C 20.17646875 33.91010576 30.12346322 Cl 23.39873871 35.74839834 34.69489210 O 20.61887964 36.10083012 32.91760589 N 21.99108584 35.13184409 31.39502175 C 22.99882722 36.58924358 33.14240257 H 22.73271866 37.61797799 33.40503212 H 23.89476532 36.56823976 32.51785179 C 21.89695149 35.90807486 32.43289418 C 20.68795328 34.74437758 31.12886658 C 19.83447464 35.34941170 32.08518562 NAME = C15H20O4(5):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H20O4/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)19-17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14-,15+/m1/s1 # SMILES : OO[C@@]12C[C@H]3[C@@H](C[C@@]2(C)CCCC1=C)OC(=O)C3=C # Smarts: Unknown # Reference code: CIHZEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.60859932 22.73141831 26.37329953 C 31.36090709 23.81837967 27.41948174 C 31.82725533 21.44566776 26.67848257 O 29.04615429 23.23120670 27.57856287 H 30.46044662 23.48074862 24.72946399 H 31.73098326 22.33970601 24.26820338 H 31.87053466 21.07806805 27.70182615 H 31.96065254 20.70168973 25.89187113 H 29.02362502 22.70777290 26.75281383 C 31.53500909 23.38484070 28.88121670 H 30.92523975 22.49676740 29.08514108 H 31.10119220 24.18266029 29.49797843 H 32.47952945 21.43042234 31.62322998 C 32.12926672 25.51118338 25.63762013 C 32.40666816 24.38408267 24.64505387 C 32.22333302 25.10550777 27.12995587 C 31.74734486 26.31440172 27.95947998 O 29.99041994 24.28841214 27.22793704 H 31.12027652 25.91023083 25.45405660 H 32.23647994 24.74234030 23.61951571 H 30.71769397 26.58487929 27.70053744 H 32.39467040 27.17445714 27.73898519 H 31.79708114 26.15169947 29.04017520 H 33.46130702 24.07047709 24.68763394 H 34.06486948 24.02188925 26.73042835 C 32.98797489 23.11535508 29.33386031 C 33.98876808 24.17182074 28.82582450 C 33.10960884 23.29373815 30.82202242 C 32.83685218 22.44234552 31.81355892 H 33.31066394 22.11871774 29.00793908 H 35.00061813 23.73512403 28.80812365 H 32.96863845 22.75404295 32.84980626 C 33.69462142 24.75966242 27.45782264 H 32.82580888 26.34734837 25.46915668 H 34.30975611 25.66181817 27.32070661 C 33.61832892 24.68178161 31.06271865 O 34.01948733 25.20643059 29.85838157 O 33.68506400 25.30561152 32.09482592 NAME = C16H17NS:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C16H17NS/c1-11(2)12-7-6-10-15-16(12)17(3)13-8-4-5-9-14(13)18-15/h4-11H,1-3H3 # SMILES : CC(c1cccc2c1N(C)c1c(S2)cccc1)C # Smarts: Unknown # Reference code: CIJHIM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.08711171 34.67001553 25.21947259 H 14.05501903 37.05787264 24.52484577 H 14.83761713 31.70627013 31.94515181 H 14.57414790 31.58266100 29.46651965 S 15.42405478 33.31986378 27.37574803 C 14.61755109 35.42124670 25.80510531 C 15.26437723 37.71693837 26.19210784 C 15.94274201 37.32944466 27.34657353 C 15.32885539 35.02988680 26.94519569 C 16.00207625 35.98363570 27.72714331 H 15.24066057 38.76750643 25.90415105 N 16.75269649 35.61470930 28.87903617 C 16.28690250 34.69306841 31.10885409 C 15.80479288 33.63381686 31.88981197 C 15.21264450 32.51211966 31.31457329 C 15.07116343 32.43395022 29.93162768 C 16.20735806 34.58394519 29.70342919 C 15.57673144 33.46227693 29.13306309 C 18.20833654 35.55561628 28.67457392 C 16.85819831 35.93703763 31.76981702 C 18.11720664 35.63104502 32.59723737 C 15.79123252 36.65151577 32.61669592 H 15.87848794 33.69642631 32.97612900 H 16.44595390 38.06705222 27.97248302 H 18.54494200 36.48025178 28.19118026 H 18.71447470 35.47121563 29.64293636 H 18.51087119 34.69851965 28.04660584 H 17.13735567 36.62332403 30.95831642 H 18.88379233 35.12563266 31.99435463 H 18.55391119 36.55770032 32.99532226 H 17.88962401 34.97828268 33.45237451 H 15.46112410 36.03224994 33.46293749 H 14.90660941 36.89169640 32.01267720 H 16.19067612 37.58978394 33.02697618 NAME = C20H14O2S:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H # SMILES : Oc1ccc2c(c1Sc1c(O)ccc3c1cccc3)cccc2 # Smarts: Unknown # Reference code: CIKDIK01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 45.46854067 38.09497322 41.04577133 C 46.75319769 39.93336197 40.22660032 C 45.99488510 39.01635540 39.49642342 C 45.86119031 39.15364180 38.09241204 H 45.26519690 38.41489403 37.55817778 C 46.45843705 40.20489552 37.44470829 H 46.34628715 40.31310542 36.36488876 C 47.22660659 41.16926943 38.14947242 C 47.39195985 41.02931157 39.56996139 S 46.93655824 39.60743544 41.96806840 O 44.05690215 40.29924681 41.64805259 H 43.12882803 40.57202008 41.57255881 C 46.05155894 40.93995599 42.75982422 C 44.69772623 41.14154548 42.50870249 C 48.10461694 41.63151892 44.01659670 H 48.66954349 40.83531383 43.53383756 C 47.83995139 42.25795687 37.48220238 H 47.70348093 42.34916324 36.40327022 C 48.59468254 43.18292801 38.17221122 H 49.05978923 44.01665542 37.64688552 C 48.76717313 43.04022042 39.56569361 H 49.37043455 43.76475381 40.11310042 C 48.18250689 41.99191725 40.24688038 C 43.99569825 42.19605825 43.13880435 H 42.93635590 42.33697497 42.91175822 C 44.63176763 43.02314007 44.03192093 H 44.08155433 43.83031246 44.51652559 C 46.00213585 42.84180150 44.34102204 C 46.66878501 43.68265769 45.26746528 H 46.09921648 44.47935594 45.74856277 C 48.00356079 43.50421691 45.55758785 H 48.50439723 44.15781512 46.27113266 C 48.72285296 42.46859625 44.92165981 H 49.78014616 42.32846445 45.14701933 C 46.73036950 41.78493354 43.69399063 H 48.33087634 41.89698071 41.32023544 NAME = C13H19O5P:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H19O5P/c1-3-16-19(15,17-4-2)12-9-10-7-5-6-8-11(10)18-13(12)14/h5-8,12-14H,3-4,9H2,1-2H3/t12-,13+/m1/s1 # SMILES : CCOP(=O)([C@@H]1Cc2ccccc2O[C@@H]1O)OCC # Smarts: Unknown # Reference code: CINKIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.43303740 17.72293558 17.55722765 C 20.59367786 18.11752886 18.89090142 O 19.78292386 17.90693159 22.06592214 C 16.46143728 18.74469998 22.23815940 H 15.90560345 18.28874280 23.06951012 H 17.13294198 17.98830948 21.81469440 H 20.08809414 17.23070874 22.69118496 H 21.07480947 16.43747085 15.94896689 H 19.67008706 18.22072388 16.95538539 H 18.76043633 18.79050379 19.79307941 C 19.74095283 19.19863548 19.50551125 C 20.43572150 19.77805322 20.74295432 P 19.46362516 21.00299032 21.69156320 O 19.97952594 21.26023770 23.05686786 O 17.91158616 20.58002480 21.61828770 C 17.24814676 19.93593247 22.74272155 H 15.73759537 19.04720867 21.47021221 O 19.50501177 22.21883626 20.64244598 C 18.84645422 23.47133842 20.97761742 H 17.76040387 23.29647692 21.00795571 H 19.17796217 23.78775872 21.97736813 C 19.21270366 24.49177632 19.92160613 H 18.72013057 25.44841966 20.14235563 H 18.89003838 24.16061600 18.92618581 H 20.29675577 24.66015014 19.89838036 H 19.54902073 19.99450458 18.77382671 H 21.33680310 20.33362536 20.43760947 H 16.58976835 20.69120913 23.19561626 H 17.99916872 19.64637488 23.48863912 O 21.85101987 17.79712453 20.96678335 C 21.58275377 17.47437674 19.65077840 C 22.38662609 16.47656607 19.09127229 C 22.20455109 16.10238468 17.76381304 C 20.91717831 18.64148171 21.64458484 H 23.14728595 16.00848216 19.71517604 H 22.83319813 15.32351716 17.33265291 H 21.48185584 19.02439217 22.50556003 NAME = C12H13NO4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H13NO4/c1-7(14)10(12(16)17)13-6-8-4-2-3-5-9(8)11(13)15/h2-5,7,10,14H,6H2,1H3,(H,16,17)/t7-,10+/m1/s1 # SMILES : C[C@H]([C@H](N1Cc2c(C1=O)cccc2)C(=O)O)O # Smarts: Unknown # Reference code: CIQSAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.26703594 17.74201907 29.21586515 O 24.38978300 21.26651707 37.55944872 O 24.40518754 19.38191625 36.31102809 O 21.95802976 21.93552560 35.49997345 N 24.48241924 20.88640461 33.93421712 C 24.38856932 20.59128950 36.37947019 C 24.38721606 21.56369129 35.20275757 C 23.79018240 18.58914258 31.13845537 C 24.19642374 19.50969285 32.09956667 C 23.57644844 19.86284153 33.42227857 C 23.22091950 22.58982843 35.31064094 C 23.20305067 23.54639823 34.12776358 H 24.38181282 20.58494650 38.25901687 H 21.54413376 21.81976432 34.63095518 H 22.89626855 17.98032510 31.27872549 H 22.55135440 20.25086326 33.29384696 H 23.52319751 19.00779504 34.11236582 H 23.39184395 23.15110789 36.24021692 H 22.99409572 23.01162808 33.18874593 H 22.43156106 24.31245571 34.27422745 H 24.17448683 24.04280950 34.00574176 C 25.71815032 19.23202522 29.78954447 H 26.30150721 19.10708847 28.87760836 O 26.42935185 21.98341972 33.29238876 C 25.54235574 21.16295258 33.07696328 C 25.34605492 20.27806957 31.90399628 C 26.12281391 20.15448751 30.75411572 H 25.32462939 22.14559677 35.27028449 H 27.01651746 20.76488749 30.62703713 NAME = C18H9N5:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18H9N5/c19-10-16(11-20)17(12-21,13-22)18(16)15(8-4-5-9-23-18)14-6-2-1-3-7-14/h1-9H # SMILES : N#CC1(C#N)C2(C1(C#N)C#N)N=CC=CC=C2c1ccccc1 # Smarts: Unknown # Reference code: CISDEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.44972007 36.30080713 39.01656104 C 36.19572316 35.70292085 38.93759980 C 35.88090360 34.87060714 37.86189431 C 36.82564097 34.64534936 36.85888439 C 38.07789219 35.24932840 36.92542761 H 37.68558951 36.96052064 39.85267304 H 35.46196107 35.88588293 39.72184365 H 34.90410250 34.39103455 37.80976272 N 39.26904578 33.36339611 39.92330444 H 42.08318959 38.25796024 36.17508857 H 39.91499315 37.16899272 36.04576529 H 38.82766642 35.03311555 36.16473431 N 40.40084311 38.11224788 39.96371100 N 43.71286529 37.00043344 40.94436784 N 42.35705375 34.29000292 37.73304526 N 40.33681063 36.29992995 42.94694414 C 41.16217653 39.00112347 39.39973951 C 41.91812356 38.87961868 38.18076483 C 41.53251339 38.11647440 37.10702692 C 40.36069090 37.29908086 37.03372555 C 39.72628318 36.72053855 38.09639070 C 40.42856556 36.80871826 39.41187312 C 41.73315366 35.95188621 39.62876584 C 40.39289245 35.65742134 40.42477017 C 42.82698931 36.52428271 40.36099915 C 42.09171852 35.01758373 38.60044876 C 40.37416074 36.02005321 41.82033706 C 39.74907793 34.40100181 40.13099755 C 38.40485502 36.08336445 38.00730815 H 41.18887453 39.97349086 39.90429177 H 42.74306623 39.58019410 38.04732797 NAME = C12H14N2O(2):GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C12H14N2O/c1-2-8-4-3-5-9-6-10(7-13)12(15)14-11(8)9/h6,8H,2-5H2,1H3,(H,14,15)/t8-/m0/s1 # SMILES : CC[C@H]1CCCc2c1[nH]c(=O)c(c2)C#N # Smarts: Unknown # Reference code: NAXDUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.20115267 29.25200732 23.44716608 C 36.49822839 29.78011892 24.43347316 C 35.33932859 30.65352094 24.25591543 C 35.20523859 31.42566913 23.11706542 H 34.32558395 32.06628721 23.02863542 C 36.15078248 31.41996069 22.06541087 C 37.25530522 30.60022135 22.20437375 C 38.34334287 30.45654826 21.16779791 C 38.30665105 31.64885094 20.19424069 H 38.69643728 32.54224799 20.70707090 C 36.88710543 31.93071267 19.69587914 H 36.89989143 32.73763065 18.95053026 H 36.48769388 31.04303404 19.18105035 C 35.96813645 32.31019477 20.85865483 H 34.91582708 32.28291918 20.53897263 H 36.16434415 33.35522829 21.15568028 H 37.34005926 29.05336376 19.84113018 O 36.74740658 29.05070950 25.38624786 N 33.53575854 30.74078728 26.10718286 C 34.35762003 30.68991478 25.28226247 H 38.10066937 28.29682781 21.22485748 H 39.37074587 27.72060917 19.18857596 H 39.30929671 30.47900227 21.70418913 H 38.98391655 31.45918368 19.35098538 C 38.24828492 29.07671881 20.46234003 C 39.47442409 28.72433913 19.62053818 H 40.39145584 28.73164794 20.22707601 H 39.62246015 29.42258883 18.78622692 NAME = C9H12ClNO2S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H12ClNO2S/c1-8-2-4-9(5-3-8)14(12,13)11-7-6-10/h2-5,11H,6-7H2,1H3 # SMILES : ClCCNS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: TAQDOF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.81805738 51.90406164 44.22489547 H 51.87047899 53.20977695 43.63704495 H 50.21484140 53.04832965 43.02084783 C 50.33620370 53.85589805 45.01811107 C 49.09613664 53.60705953 45.62931552 C 48.60881865 54.43390609 46.63571189 H 47.63832130 54.24525755 47.09295240 C 49.36761738 55.53483387 47.04605164 C 50.60109592 55.80682009 46.45261856 H 51.16936034 56.68086129 46.76673194 C 51.07486703 54.96636301 45.44509637 H 52.03623117 55.18311503 44.97735324 S 48.77895665 56.56132604 48.38363756 O 49.48601515 57.82292407 48.31307010 O 47.33517406 56.48016876 48.41538744 N 49.28861519 55.81943949 49.78812581 H 48.75524534 54.96648492 49.96670686 C 50.72041146 55.68951312 50.05083103 H 51.21568347 54.97141091 49.37295875 H 51.17605580 56.67756569 49.89141623 C 50.96140601 55.28574260 51.49191132 H 52.03373603 55.24442131 51.70931032 Cl 50.30578789 53.63588216 51.83618657 H 50.46262930 55.96803244 52.18792606 H 48.49992372 52.75290724 45.30445674 NAME = C15H19NO3(4):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H19NO3/c1-18-14(17)15-8-5-9-16(15)12(10-15)11-19-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3/t12-,15+/m0/s1 # SMILES : COC(=O)[C@@]12CCCN2[C@@H](C1)COc1ccccc1 # Smarts: Unknown # Reference code: CITPEB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.10606003 42.58673363 45.44102168 H 42.01472329 41.84896708 46.76644248 C 43.14771325 41.95131247 44.89759376 H 42.91258667 42.28058043 43.87752249 H 43.20043469 40.85555628 44.89073396 C 42.69666622 43.87163868 46.29036934 H 42.45862496 44.63378044 45.53275723 H 42.34745321 44.24256056 47.26256498 C 44.68792096 42.87650023 47.45802215 H 43.89207205 42.45369269 48.09513602 C 45.27522441 41.84643367 46.46697673 H 46.36097493 41.90569387 46.32825885 H 44.99218846 40.80243870 46.63706745 C 44.49260966 42.58075496 45.35538879 O 46.46431691 42.66832864 43.92946164 H 45.71403681 43.80258023 41.65335669 C 44.81090326 46.24053304 50.74275238 H 43.72944273 46.21088898 50.61422899 C 45.41067002 47.12768949 51.62898639 H 44.78614524 47.80794747 52.20849875 C 46.80170436 47.15300493 51.77927113 H 47.26886423 47.84970970 52.47400243 C 47.58120215 46.27623757 51.02835419 H 48.66642437 46.28395023 51.13337013 C 46.99430550 45.37679987 50.13270295 H 47.62596841 44.70294255 49.55816418 C 45.60058123 45.35884577 49.98910986 C 45.66819464 43.61933243 48.33643672 H 46.22529721 42.90441287 48.97003503 H 46.38393419 44.17356921 47.70624938 C 45.34495425 43.06174149 44.18991802 C 45.43998901 44.57745549 42.38008344 H 46.35364396 45.05912046 42.74989278 H 44.77483665 45.31586544 41.92411295 N 44.15121537 43.68898467 46.32283561 O 44.91772790 44.52267569 49.15103727 O 44.69200138 44.00894265 43.47283652 NAME = C14H13N3O(3):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C14H13N3O/c1-2-15-14(18)12-7-10-9-5-3-4-6-11(9)17-13(10)8-16-12/h3-8,17H,2H2,1H3,(H,15,18) # SMILES : CCNC(=O)c1ncc2c(c1)c1ccccc1[nH]2 # Smarts: Unknown # Reference code: CITROM10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 36, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.16991486 46.00597663 36.79755772 C 15.62270535 45.84210043 43.17960844 C 15.29454392 45.61389908 41.84578039 N 16.19895739 45.81002991 39.50385499 C 17.38697257 46.24998260 38.95500978 C 16.25570260 45.93212293 40.88368194 H 14.89354095 45.60395948 43.95367242 H 14.32430453 45.20290536 41.56726762 H 15.40906558 45.45446960 38.98264429 N 19.01874497 46.79076808 37.31802487 N 21.40730642 47.73391532 36.57211081 C 22.65973374 48.14746983 35.96949889 C 23.58500013 46.97445989 35.63676713 H 20.64321007 47.35978095 36.01275850 H 22.43484234 48.72967238 35.06353440 H 23.11091406 46.27948431 34.92999560 H 23.83983178 46.41792956 36.54760354 C 19.84389150 47.19557234 38.31195089 C 19.50911755 47.15618502 39.66511194 C 17.82668434 46.68807458 42.58901014 C 16.87243990 46.37250964 43.55052045 C 18.24676606 46.67204100 40.00589986 C 17.52432933 46.46915846 41.23943595 C 21.20349939 47.71401885 37.91548125 O 22.03036383 48.08588731 38.75289581 H 20.23729974 47.50096845 40.39748677 H 18.79396558 47.09895837 42.87762526 H 17.09097747 46.53645247 44.60489831 H 23.14802288 48.81975086 36.68731901 H 24.51765217 47.33692465 35.18259102 NAME = C11H14O6:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H14O6/c1-14-9(12)5-7-6(10(13)15-2)8(5)11(7)16-3-4-17-11/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8- # SMILES : COC(=O)[C@@H]1[C@H]2[C@@H]([C@@H]1C12OCCO1)C(=O)OC # Smarts: Unknown # Reference code: CIVLAU02 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.09011368 34.06297984 28.77933740 O 33.01516560 34.13996884 29.33685804 O 34.73045901 32.89655215 28.51406162 C 34.00118519 31.70871268 28.87861381 H 34.65901352 30.87238876 28.62652153 H 33.76736277 31.70858452 29.95048376 H 33.06505508 31.64834186 28.30922866 C 34.30224846 36.47909972 27.68541238 C 35.77493787 36.88056200 27.33790009 C 35.72429045 35.35087455 27.04279425 C 34.33366220 35.62328863 26.37975360 O 34.25003355 36.35235505 25.17398995 C 33.63983240 35.50475371 24.19630960 C 32.71346515 34.66236789 25.05780894 O 33.49117955 34.49615617 26.24724234 C 36.13824812 37.85140788 26.23931922 O 35.34994390 38.95461485 26.28547016 C 35.64610471 39.95308444 25.28995948 H 33.50172487 37.12279906 28.06039765 H 36.53850984 34.71298455 26.68792607 H 34.39833061 34.88857288 23.68394693 H 33.12660303 36.14264554 23.46771294 H 31.76872840 35.18732569 25.27933180 H 35.49274722 39.54296756 24.28374105 H 34.94839644 40.77305437 25.48114129 H 36.68368915 40.29776014 25.38041985 C 34.94425480 35.24818237 28.39560169 H 36.37449943 37.13135850 28.22648897 H 35.55639257 35.52269454 29.26851071 O 37.07042145 37.71002606 25.47536853 NAME = C12H21NOS2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C12H21NOS2/c14-12(13-6-8-15-9-7-13)10-16-11-4-2-1-3-5-11/h11H,1-10H2 # SMILES : O=C(N1CCSCC1)CSC1CCCCC1 # Smarts: Unknown # Reference code: CIVYAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.58352617 19.92481059 21.67908954 H 27.67031108 18.52242305 21.88937069 C 34.33318959 20.83791734 20.09871698 H 33.29801307 20.58660985 19.84183680 H 34.83026844 21.17663459 19.17491680 H 35.06221925 18.80168437 19.87781576 S 30.62337122 22.51152295 22.46609483 S 36.79818015 19.92887129 21.02889351 O 33.36016512 23.18823654 22.69345100 N 34.34436913 21.93134680 21.06211690 C 27.91732964 22.45431480 22.27981476 H 27.92296575 22.43715547 23.38316469 H 27.99324275 23.50975307 21.98200215 C 26.60800462 21.84091301 21.76557311 H 26.55112381 21.97175209 20.67135388 C 26.50577023 20.34946528 22.10266054 H 26.43053918 20.22800251 23.19673862 C 27.72934101 19.58046007 21.59342064 H 27.73401205 19.59264693 20.48976743 C 29.03769925 20.19298550 22.11516572 H 29.89573117 19.63921890 21.70576704 H 29.09140481 20.08758856 23.21106360 C 29.14199075 21.68351736 21.76649744 H 29.19099088 21.79913420 20.66904656 C 31.91155138 21.71395663 21.46324209 H 31.67783229 21.84413729 20.39482640 H 31.94655482 20.63291284 21.66805585 C 33.25996875 22.34583208 21.80440046 C 35.05135725 19.59658980 20.63510153 H 34.53464299 19.21408104 21.52845891 C 36.53550560 21.39730926 22.07983148 H 37.53750764 21.79648778 22.28368605 H 36.08713736 21.09241471 23.03634946 C 35.66561403 22.45480903 21.40198621 H 36.15357304 22.80862138 20.48018129 H 35.50607851 23.30535155 22.07552796 NAME = C15H14N2O3(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H14N2O3/c1-2-20-15(19)11(9-16)8-12-7-6-10-4-3-5-13(18)14(10)17-12/h3-7,11,18H,2,8H2,1H3/t11-/m0/s1 # SMILES : CCOC(=O)[C@@H](Cc1ccc2c(n1)c(O)ccc2)C#N # Smarts: Unknown # Reference code: CIWCAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.32993490 29.83538338 24.65822536 H 31.13393532 31.55549329 30.56150735 H 30.85546768 30.31802901 22.19761867 C 31.00429187 34.15004012 25.20405869 C 31.90532548 33.79897376 24.16552796 C 31.67111225 32.66044564 23.42791652 C 30.53802664 31.85322216 23.70112221 C 30.21128947 30.66513049 23.00535530 C 29.07556728 29.96224307 23.36103670 C 28.22490981 30.39855759 24.39763871 C 28.51483727 31.56033990 25.09509756 C 29.68761445 32.30248460 24.75723904 C 31.24410670 35.36500803 26.06984617 C 30.00259032 35.78259384 26.89095727 C 28.94557104 36.30959368 26.03055123 C 29.45400905 34.66956464 27.80367266 C 30.10321792 32.96873805 29.32082191 C 31.37581848 32.40915446 29.91483675 N 29.93761441 33.42278572 25.47876449 N 28.15559394 36.76934154 25.31492260 O 28.28126675 34.40690112 27.96266374 O 30.47295484 34.09167504 28.46907448 H 32.76993756 34.43012939 23.95977005 H 32.35107499 32.37125077 22.62503909 H 28.81983407 29.04652118 22.82788851 H 28.05069319 32.84799968 26.41648619 H 32.06568731 35.15811647 26.77201111 H 31.56374053 36.21436130 25.45001608 H 30.31067722 36.60041181 27.56507750 H 29.40365155 33.32806481 30.08761433 H 29.57382357 32.23245103 28.69987229 H 32.05895447 32.05938985 29.13042345 H 31.89656563 33.16009603 30.52264993 NAME = C13H16O4(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H16O4/c1-12-8-15-13(2,17-12)11(14)10(16-12)9-6-4-3-5-7-9/h3-7,10-11,14H,8H2,1-2H3/t10-,11-,12+,13+/m0/s1 # SMILES : O[C@H]1[C@@H](O[C@@]2(O[C@@]1(C)OC2)C)c1ccccc1 # Smarts: Unknown # Reference code: CIXHUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.77267452 39.83151602 39.77315264 H 41.01472444 38.96308926 40.41762344 O 40.35131642 42.46843306 45.14579031 H 39.68281035 42.04374628 44.58353091 C 41.86300904 42.61838466 43.21702244 C 41.62957823 42.08657247 44.65796483 H 41.74562588 40.98808862 44.66034398 C 41.03354130 41.86272060 42.21248304 C 42.73000676 42.65311708 45.58499348 C 42.57985166 42.27481435 47.03772185 H 41.66803504 42.72595325 47.44272374 H 42.51161590 41.18564963 47.14551405 C 41.47007010 40.63530689 41.69593077 H 42.45398035 40.26146329 41.97720452 C 39.77627625 42.35108705 41.83445532 C 40.66168611 39.91270170 40.82027553 C 38.96113611 41.62039420 40.96695522 H 37.98564800 42.01319491 40.68005240 H 41.54649349 43.67654109 43.22128307 H 39.44098790 43.31812062 42.21353735 O 43.24959535 42.51769184 42.85036160 O 43.96317229 42.16176682 45.05128361 C 45.54233913 42.80892458 43.34622077 H 45.69383989 41.77977581 43.00121128 H 43.44946296 42.64120829 47.59500216 O 42.81204418 44.08593624 45.46168232 H 45.70334700 43.48799943 42.50055070 H 46.26826929 43.03452637 44.13497770 C 44.13665511 42.96167465 43.87452269 C 43.74836095 44.35463850 44.41193282 H 44.62677407 44.87489520 44.82375286 H 43.28891899 44.98398395 43.63517001 NAME = C12H17N3O6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C12H17N3O6/c1-6-3-15(11(19)13-9(6)18)10-7-8(17)12(5-16,20-10)4-14(2)21-7/h3,7-8,10,16-17H,4-5H2,1-2H3,(H,13,18,19)/t7-,8+,10-,12-/m1/s1 # SMILES : Cc1cn([C@@H]2O[C@@]3([C@H]([C@H]2ON(C3)C)O)CO)c(=O)[nH]c1=O # Smarts: Unknown # Reference code: CIXZOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 30.63133800 16.58238193 23.22705370 N 32.92124497 18.61924836 25.87389864 N 32.66449914 17.07972777 24.14992205 C 33.81890621 19.32566670 26.81674510 C 34.46030159 20.58004290 26.19053443 C 33.54599937 17.72557758 24.99701134 C 31.26581752 17.22789450 24.05440365 C 30.70950895 18.18190106 25.00887387 C 31.55785570 18.81544403 25.85919856 C 29.22934303 18.40408481 25.01479072 H 34.58268338 18.60781462 27.13504345 H 34.64159226 20.49144884 25.11401077 H 33.09115319 16.42528459 23.49802798 H 31.20140245 19.51063115 26.61546790 H 28.94119893 19.13444232 25.78053765 H 28.69187828 17.46476874 25.20584843 H 28.88237931 18.76559591 24.03673830 O 33.05835532 19.79884602 27.92399275 H 31.80519707 20.34458337 30.03278141 O 33.97284379 22.99337851 26.41937989 C 33.48088916 21.68858888 26.61475623 H 32.52098482 21.61262441 26.08201786 H 34.94508654 22.92854768 26.48184560 O 31.91328985 21.30627807 30.11299516 C 33.30221190 21.22881699 28.08262817 C 32.10016212 21.82074858 28.79917418 C 34.62534920 21.43925370 28.83258391 H 32.23956966 22.90518317 28.90309336 H 31.20471811 21.65697418 28.17146430 H 34.51741611 21.11041468 29.87464835 O 35.72727681 20.89906588 26.77405233 N 35.66285140 20.60277763 28.22384500 H 37.71792809 20.26583272 28.19233422 C 36.99545107 20.90822660 28.70740620 H 34.87943563 22.51813699 28.83066128 H 37.01855974 20.67776569 29.77993419 H 37.27741625 21.96869253 28.56122037 NAME = C15H12N4O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H12N4O/c1-20-15-13(12-8-16-10-17-9-12)7-14(18-19-15)11-5-3-2-4-6-11/h2-10H,1H3 # SMILES : COc1nnc(cc1c1cncnc1)c1ccccc1 # Smarts: Unknown # Reference code: CIZNIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 38.11459996 32.90799680 24.18050391 N 37.53450898 31.71970659 24.02975742 C 37.10393165 31.03424429 25.08564897 C 37.20317396 31.50736313 26.42153394 C 37.79442192 32.75289943 26.55110897 H 37.90141995 33.19835128 27.53980595 C 38.25337086 33.43602253 25.40814822 C 36.38315057 29.39776187 23.51720612 H 35.77774559 30.10539090 22.93760261 H 37.36578944 29.30036660 23.03964814 H 35.88526354 28.42634306 23.58613926 N 35.49623895 30.79342480 29.67994802 C 35.77308900 29.48617647 29.76189474 N 36.44838056 28.74920427 28.87040197 C 36.89637817 29.39525038 27.78998719 H 37.45466419 28.80285506 27.06336019 C 36.68541172 30.76861822 27.58518029 C 35.95236062 31.41784163 28.59015182 H 35.70877410 32.48031501 28.49872759 H 35.40709634 28.96450630 30.64911530 C 38.90069670 34.76399310 25.48491618 C 38.86343466 35.62430929 24.37489444 H 38.35704898 35.28824836 23.47186075 C 40.16507571 36.44797576 26.70082904 H 40.68220264 36.75998890 27.60809600 C 39.56293194 35.19191559 26.64690729 H 39.63603180 34.53198239 27.51162587 C 39.46395153 36.87890712 24.43194823 H 39.42103380 37.53690700 23.56395820 C 40.11533630 37.29772704 25.59486547 H 40.58457646 38.28045295 25.63780483 NAME = C18H18(3):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H18/c1-3-13-7-9-15-5-2-6-16-10-8-14(4-1)17(13)11-12-18(15)16/h1-6H,7-12H2 # SMILES : c1cc2CCc3cccc4CCc(c1)c2CCc34 # Smarts: Unknown # Reference code: CLOPND # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 28.15709297 30.83221429 30.93433391 C 26.78276658 30.20864377 30.88465848 C 26.12035793 30.06596658 29.66086688 C 25.02060295 29.21873415 29.54218868 C 24.64726502 28.42473072 30.62489360 C 25.28356027 28.55283695 31.86489415 C 26.27074013 29.54779837 32.02243324 C 26.95338018 29.71308698 33.35743523 C 28.24275877 28.82812717 33.39974046 C 28.26228222 27.90605426 32.20600505 C 28.89638079 28.32182706 31.01671809 C 28.92122705 27.44701735 29.92448551 C 28.27889564 26.21157677 29.98081715 C 27.50181582 25.89350314 31.09271997 C 27.44945087 26.75168907 32.19617858 C 26.35881192 26.59321304 33.22837994 C 25.07543510 27.49239495 32.92548040 H 28.29198088 31.41590273 31.85419874 H 28.27427693 31.53706406 30.10111097 H 26.50184324 30.59037929 28.78298753 H 23.87476183 27.66431021 30.49928077 H 26.26931066 29.42387881 34.16391512 H 27.20838386 30.76597411 33.53291947 H 28.27859124 28.25204263 34.33314534 H 28.32238747 25.53242920 29.12930754 H 26.88940692 24.99008990 31.08951674 H 26.72854844 26.83645205 34.23296487 H 26.03252457 25.54580641 33.26435921 H 24.26925262 26.83100515 32.58327091 H 24.73398807 27.92703934 33.87636170 C 29.33457423 29.75958284 30.83344515 H 29.78965565 29.84601725 29.83850694 H 30.11495594 30.04401799 31.55439394 H 29.13716598 29.46218266 33.39523258 H 29.41963565 27.75806038 29.00491032 NAME = C13H14N2O:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C13H14N2O/c1-14-8-9-15(2)13(14)10-12(16)11-6-4-3-5-7-11/h3-10H,1-2H3 # SMILES : CN1C=CN([C]1[CH]C(=O)c1ccccc1)C # Smarts: Unknown # Reference code: COBQOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.91476155 24.43574944 21.04246488 H 19.79037877 21.40667845 19.22597464 H 18.43578253 22.54946572 19.60759985 H 18.65971604 21.04893895 20.55911746 C 21.86549020 20.04655510 20.31087793 C 22.51298768 18.68871237 20.44410428 C 22.50807972 17.94343211 21.63255456 C 23.10464625 16.68327238 21.68631333 C 23.72119434 16.15085955 20.55223457 C 23.72587492 16.88224151 19.36131380 C 23.12031881 18.13546499 19.30751988 H 23.09697991 18.71558530 18.38544176 H 22.00672664 18.33820121 22.51668997 H 22.29422536 20.49169708 22.38013954 H 23.08062603 16.11057855 22.61411161 H 24.20231335 16.47008340 18.47107796 H 24.18923010 15.16699727 20.59436335 O 21.53606601 20.43627321 19.16476047 C 21.09244839 22.05550530 21.63459113 C 19.71989300 23.84044141 21.45105936 C 20.57170306 24.09614203 22.47573999 C 21.72999665 20.81522021 21.50846717 N 20.03359856 22.59131719 20.93491327 C 22.52630231 22.87938163 23.50668624 H 20.66158111 24.96016219 23.12005128 H 22.70890289 23.85167108 23.97507826 H 22.31516681 22.14125111 24.29418824 H 23.42801429 22.56512657 22.96416673 N 21.41681994 23.00339054 22.58681802 NAME = C15H12ClNO2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H12ClNO2/c1-9-11-8-10(16)6-7-13(11)19-14-5-3-2-4-12(14)17-15(9)18/h2-9H,1H3,(H,17,18)/t9-/m1/s1 # SMILES : O=C1Nc2ccccc2Oc2c([C@H]1C)cc(Cl)cc2 # Smarts: Unknown # Reference code: COJCAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.56397525 38.49306763 28.75885896 C 23.86912534 38.63238186 27.41981567 H 23.27458031 37.90482556 27.97092631 C 23.36652380 39.20730262 26.24978344 H 22.37749162 38.93213065 25.88517171 C 28.15726038 39.52073906 25.37695848 H 27.28396610 38.85701171 25.47659280 C 29.39177904 38.63676044 25.17551082 H 29.28810982 38.01333244 24.27843855 Cl 29.32065617 41.28031421 20.56454211 N 27.23599198 40.21485868 27.57199679 H 27.39771326 40.62065760 28.49035453 O 26.05871970 41.58208421 25.46190784 C 25.91875896 39.90157614 27.17515860 C 24.12123601 40.15254321 25.55550172 H 23.73485938 40.64089017 24.66151007 C 25.37929136 40.51718172 26.03058252 C 26.80824507 41.40530731 24.30359777 C 26.53797784 42.28669983 23.25937825 H 25.72356981 42.99979229 23.37819961 C 27.30431662 42.26301382 22.09715696 H 27.10035198 42.94940914 21.27805996 C 28.34195863 41.33963762 22.00598162 C 28.61993830 40.46173755 23.05258636 H 29.45090398 39.76916165 22.94726361 C 27.86125051 40.47435418 24.22803198 C 28.32291071 40.27041986 26.71988437 H 29.51014450 37.96609389 26.03558009 H 30.30489047 39.23851011 25.09724055 O 29.37525008 40.78999067 27.06098650 NAME = C13H18OPS:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H18OPS/c1-10-9-15(16,11(2)8-13(10)14)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3/t10-,11+/m0/s1 # SMILES : C[C@@H]1CC(=O)[C@H](C[P@]1([S])c1ccccc1)C # Smarts: Unknown # Reference code: COJKAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.27202236 26.47103150 27.38910380 C 22.52753517 25.50029110 28.35726533 C 23.33689536 25.80049215 29.45452085 H 21.64069916 26.23537174 26.53249640 H 22.09332310 24.50491153 28.26396509 H 23.51274058 25.02758194 30.20043429 H 23.66244924 26.33914117 32.57764724 H 24.23157501 24.20652628 33.99999376 C 23.61424155 28.05471620 28.62976882 C 22.81688421 27.74935483 27.52882851 H 24.01119384 29.06094359 28.76633500 H 22.61079259 28.51677493 26.78284945 C 26.92937426 25.62561388 30.35057978 H 26.22662966 25.18739203 29.62210592 H 27.94947328 25.41406223 30.00252710 H 28.16773781 27.72820755 28.92533767 H 26.53672451 27.46799413 28.27125052 P 24.99058004 27.56632350 30.98505726 O 27.70111722 24.46430298 32.29573549 C 26.71453064 27.15164152 30.42487107 C 26.75687201 24.95875118 31.70633224 C 25.33870880 24.94910811 32.28689560 C 24.74220083 26.37636477 32.37405781 C 25.26830305 24.24578689 33.64065839 H 27.33088015 27.55688521 31.24562977 H 24.74645304 24.36844336 31.55787082 H 25.19564488 26.90543219 33.22629115 H 25.87284406 24.77511447 34.38848438 H 25.65406622 23.22160644 33.57371819 C 27.09680175 27.86527725 29.12859138 H 26.89887873 28.94244493 29.20308557 S 24.76572915 29.43100417 31.53078995 NAME = C18H9Cl2N3O3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H9Cl2N3O3/c19-11-3-1-10(2-4-11)15-25-17(8-21,9-22)18(26-15)13-7-12(20)5-6-14(13)23-16(18)24/h1-7,15H,(H,23,24)/t15-,18+/m1/s1 # SMILES : N#CC1(C#N)O[C@H](O[C@]21C(=O)Nc1c2cc(Cl)cc1)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: COKBEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.22864615 24.90927989 30.05699004 C 30.09603766 24.11927878 29.83094614 H 29.60077330 24.13937817 28.86142210 C 29.60277408 23.29777127 30.84044200 H 28.72180042 22.68157106 30.67249318 C 30.24921347 23.26937559 32.07783502 C 31.38465946 24.04488128 32.31732438 H 31.87913880 24.00378211 33.28569833 C 31.87054825 24.85975927 31.29815662 H 32.75943465 25.46696138 31.47649328 N 27.84116822 26.72070314 28.60752946 O 31.44983106 25.37538963 27.70555511 O 29.11086504 25.13627884 25.98596972 Cl 29.63578703 22.24329408 33.34000406 C 32.44475120 27.71984025 23.74034668 H 32.14261395 27.69535525 22.69425061 H 30.03805718 26.16814305 23.72561834 C 31.01838292 26.44717661 26.89517839 C 30.32110756 27.37935583 27.98094102 C 30.04338262 25.88639765 25.80232409 C 32.06926131 27.16191974 26.08091328 C 31.68091231 27.12113788 24.73313579 C 30.32978560 28.79787847 27.59732442 C 28.92670627 26.98952321 28.29547770 N 30.47966754 26.41114492 24.60544657 N 30.32095479 29.91184117 27.27111972 O 31.17271079 27.18910995 29.10149693 H 32.83916463 26.01028288 29.13081834 C 33.62696032 28.36326158 24.11975068 H 34.25138171 28.84269701 23.36855498 C 33.23940959 27.80318358 26.45998860 H 33.55053645 27.86455077 27.50068903 C 34.01664060 28.39877932 25.45977005 Cl 35.49310628 29.20369128 25.90067692 NAME = C10H16O5(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H16O5/c1-6-4-9(2,5-7(11)12)15-10(6,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,9+,10-/m0/s1 # SMILES : OC(=O)C[C@@]1(C)C[C@@H]([C@@](O1)(C)C(=O)O)C # Smarts: Unknown # Reference code: COMHFN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 12.19319926 22.15006137 27.28618830 H 14.49776295 22.76005102 25.38992212 O 15.67253403 22.46712817 24.00768184 C 14.76793703 20.04484555 26.51977267 C 15.16628842 18.73869744 25.81910378 H 14.30270771 18.11082584 25.56583177 H 15.82344051 18.15328538 26.48042825 C 15.93876313 19.19482116 24.57655853 H 15.20716075 19.50093604 23.81153255 C 16.64072933 20.50257649 25.10497687 C 13.46333180 20.63061482 25.91436701 H 13.55935253 20.69340729 24.82052284 H 12.63236254 19.95295145 26.14457628 C 13.08152341 21.99979057 26.47254564 C 14.66871448 19.91916508 28.03480875 H 15.60387523 19.51104002 28.43796625 H 13.84079957 19.25455554 28.31363699 H 14.48437782 20.89507814 28.49956538 C 16.84440713 18.13795879 23.95408819 H 16.24060686 17.29206098 23.59931162 C 16.50613204 21.57912826 24.02206110 O 13.78860216 23.05156981 26.01514425 H 17.21065719 22.12545587 22.36703717 O 17.40187108 21.42203566 23.01873261 H 17.57196195 17.74375417 24.67564343 H 17.39619294 18.53458636 23.09185863 C 18.09780745 20.33385423 25.54572932 H 18.44110065 21.26498081 26.01323004 H 18.76269809 20.09680011 24.70821840 H 18.16433716 19.53753070 26.29674258 NAME = C16H13N5:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H13N5/c1-4-10-17-13(7-1)16(14-8-2-5-11-18-14)21-20-15-9-3-6-12-19-15/h1-12H,(H,19,20) # SMILES : c1ccc(nc1)NN=C(c1ccccn1)c1ccccn1 # Smarts: Unknown # Reference code: COPHEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.61837171 41.82966025 30.01542746 H 28.85710250 41.69047053 28.78995043 H 30.15506237 41.38252644 30.88874673 C 31.24769146 39.47767199 33.30427495 C 31.55001272 39.80443378 34.62467872 H 30.68387861 38.56979724 33.07370447 H 31.22661074 39.16136488 35.44223032 C 30.53353148 42.54615173 27.72022525 H 30.00769400 42.68522976 26.77683080 N 31.61253779 40.21754674 32.24986080 C 32.77752343 42.13051613 31.29886972 C 32.31607884 41.34466740 32.47491029 C 31.97140980 42.22667431 30.06623900 C 32.26602583 40.98067986 34.85836574 C 32.65166129 41.76156967 33.77705564 H 32.51292715 41.28851846 35.87477792 N 34.53081427 43.43944987 30.57843073 N 33.93523901 42.72027132 31.51354401 N 32.56733938 42.78007555 28.97857898 N 36.22401263 44.75641607 29.78075343 C 31.86561874 42.92685018 27.84972582 C 35.74379170 44.06724985 30.82800200 C 37.39019687 45.39049768 29.94649187 C 38.12261905 45.37408796 31.13288600 C 37.60510177 44.64752455 32.21055127 C 36.39790656 43.97833082 32.07045093 H 34.09516806 43.47731088 29.63513121 H 32.40438413 43.37697877 27.01285377 H 37.75553439 45.94206420 29.07663919 H 39.06686826 45.91059092 31.20831511 H 35.95727521 43.39426587 32.87459493 H 33.20799673 42.68609780 33.91424062 H 38.14464359 44.60229503 33.15693119 NAME = C15H12O4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H12O4/c1-18-11-4-5-12(13(17)8-11)15-6-9-2-3-10(16)7-14(9)19-15/h2-8,16-17H,1H3 # SMILES : COc1ccc(c(c1)O)c1cc2c(o1)cc(cc2)O # Smarts: Unknown # Reference code: CORGUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.99826668 30.13510261 37.29896121 C 14.85850442 29.97179352 36.51982430 C 13.94706501 28.94415816 36.78950102 C 14.18928338 28.07190743 37.85798006 C 15.33454070 28.24784792 38.62915041 O 16.88947688 31.14095889 37.03395675 O 12.86691548 28.88434872 35.95624588 C 11.90859752 27.85568727 36.18819487 H 14.65741104 30.64434227 35.68415113 H 13.50394983 27.26285634 38.09702036 H 15.52025041 27.56883977 39.45843867 H 16.56525513 31.64117773 36.26814342 H 11.13985350 27.98806418 35.42064181 H 11.44843900 27.94953645 37.18443279 H 12.35724312 26.85508239 36.08544195 O 17.55152464 28.46127118 40.24930394 C 18.70514836 28.74187808 40.92191838 C 19.18764563 28.04093823 42.01901201 C 20.39410355 28.49615516 42.56108846 C 21.07173401 29.60424146 42.01556761 C 20.56130849 30.28427097 40.91638609 C 19.35181808 29.85327837 40.34780751 C 18.51941792 30.26058427 39.25472235 C 17.44650149 29.40405930 39.22276166 O 20.98038985 27.89214534 43.64743008 H 18.65288274 27.18473837 42.43132449 H 22.00697707 29.91209549 42.48053253 H 21.09738685 31.13959023 40.50615016 H 18.68455760 31.08253391 38.57168644 H 20.42396258 27.14920272 43.92906620 NAME = C13H15N3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H15N3/c1-15-8-9-16(2)13(15)12(10-14)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3 # SMILES : CN1CCN([C]1[C](c1ccccc1)C#N)C # Smarts: Unknown # Reference code: COSGOG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.46735039 15.87118056 20.32996532 C 18.77161754 15.06421705 21.41728255 C 17.35484184 19.83930599 20.99623612 C 16.98970821 21.06778778 20.45055429 H 16.99383553 18.91876610 20.53664684 H 16.35988266 21.09286871 19.56052897 H 19.36118466 18.81926010 19.30065259 H 19.31963867 14.15462816 21.69479108 H 17.74987285 14.77150167 21.10856482 H 19.09158414 15.64578935 19.32267128 N 18.77219525 18.45321141 25.33088204 C 18.64750888 18.44228313 24.16572596 C 18.52930932 18.47081075 22.75956835 C 18.78471570 17.29685481 22.04111188 N 18.70706061 16.00751784 22.53641272 C 17.80881398 15.63365916 23.62106117 C 18.16429141 19.76676205 22.14747675 C 18.55844995 20.97771151 22.74809798 H 19.16528452 20.94812381 23.65334649 H 16.75149351 15.80080191 23.34966445 H 17.95635824 14.56767146 23.83061659 H 18.03235038 16.19459561 24.53242581 C 17.40294043 22.26043498 21.04845697 H 17.11085417 23.22072561 20.62446288 C 18.18201942 22.20437226 22.20633532 H 18.50365762 23.12559306 22.69294665 C 19.94217339 18.30818886 20.08072050 H 20.24919197 19.05423926 20.82097422 H 20.84216306 17.87202633 19.62353096 H 20.56015949 15.70273807 20.33484944 NAME = C16H14N2O2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H14N2O2/c19-15-3-11-1-12(8-17-7-11)4-16(20)6-14-2-13(5-15)9-18-10-14/h1-2,7-10H,3-6H2 # SMILES : O=C1Cc2cncc(c2)CC(=O)Cc2cc(C1)cnc2 # Smarts: Unknown # Reference code: COSPAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.99719909 19.26950661 12.56370487 C 13.62820810 19.18631559 12.26843164 C 15.42635211 18.71793570 13.77141998 H 16.48138619 18.77610144 14.04806920 O 15.45913009 18.45026327 18.23891503 C 14.89936191 17.71922016 16.03974872 C 14.99442275 18.77742826 17.16480369 C 14.50496846 20.21006643 16.92304755 C 13.15891606 18.16028290 14.25776510 C 14.49946683 18.17710516 14.66630995 H 14.18183348 16.97489082 16.42005954 H 15.87465522 17.21274049 16.02797139 H 14.43368096 20.68510706 17.91006379 H 13.50310881 20.18754975 16.47028164 H 17.20281840 20.64109054 17.24569230 H 12.39388470 17.74121225 14.91912679 O 14.98710013 21.78543432 10.33674125 C 15.54687469 22.51647968 12.53590467 C 15.45180559 21.45826940 11.41085084 C 15.94126753 20.02563290 11.65260551 C 17.28732125 22.07541359 14.31788737 C 15.94677039 22.05859238 13.90934265 H 16.26440629 23.26080630 12.15559298 H 14.57158312 23.02296329 12.54768359 H 16.01255677 19.55059238 10.66558926 H 16.94312696 20.04815259 12.10537215 H 13.24341879 19.59460527 11.32995978 H 18.05235268 22.49448482 13.65652610 N 17.72370279 21.60017128 15.49001714 C 15.44903768 20.96619108 16.01194774 C 16.81802883 21.04938116 16.30722092 C 15.01988494 21.51776309 14.80423307 H 13.96485087 21.45959798 14.52758394 NAME = C15H20O2(3):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 # SMILES : C[C]1CC/C=C(\C)/CC[C@@H]2[C@@H]([CH]1)OC(=O)C2=C # Smarts: Unknown # Reference code: COSTUN10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 24, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.40038582 27.94064548 29.52469310 C 16.62305000 29.20861304 28.61467775 C 18.00930056 29.18538941 28.02581186 C 19.00549039 29.71129631 28.76170272 C 20.46018188 29.43267619 28.66388622 C 21.12252698 29.15739847 30.04817210 C 21.09804958 27.71783544 30.58828912 C 19.80378701 27.24493881 31.29734344 C 18.61443248 27.03745692 30.39213219 C 18.19065350 28.41383812 26.75186010 C 18.79595092 25.99029618 29.32632132 O 21.18401681 30.59196533 28.11636120 H 17.50017340 28.52307391 31.33991957 H 16.31851898 27.05293294 28.88278261 H 15.42881369 28.05808388 30.02682470 H 15.84075911 29.22698773 27.84175573 H 16.49608934 30.10687075 29.23561791 H 18.72341439 30.29669048 29.64198071 H 20.66726656 28.59359592 27.98102432 H 20.59956107 29.80605317 30.77671446 H 21.37440349 27.02126767 29.78169893 H 21.90546294 27.63535437 31.33061308 H 20.05003082 26.29701919 31.80648713 H 19.24097859 28.29635368 26.46256135 H 17.68205401 28.94084543 25.92927999 H 17.73158004 27.41561553 26.81002862 H 17.85663989 25.71860015 28.83331593 H 19.22648108 25.07426447 29.75890237 H 19.49388226 26.32141917 28.54214417 H 19.54480871 27.96734389 32.08642747 C 22.49637485 29.74290772 29.83882382 C 22.40737033 30.72518993 28.71375907 C 23.65190507 29.50094917 30.46252449 H 24.54675909 30.04442158 30.15872114 H 23.74467864 28.77968631 31.27404223 O 23.22588564 31.53343030 28.34181522 NAME = C15H21BrO2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C15H21BrO2/c16-13-9-7-12(8-10-13)15(18)11-3-1-5-14(17)6-2-4-11/h7-11,14-15,17-18H,1-6H2/t11-,14+,15-/m1/s1 # SMILES : O[C@@H](c1ccc(cc1)Br)[C@@H]1CCC[C@@H](CCC1)O # Smarts: Unknown # Reference code: COVCUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.85617303 16.64846060 26.58890902 H 19.51771548 18.69069441 25.62378610 H 19.03630642 20.46790684 22.65162265 H 18.96506348 22.60748180 23.79353388 H 19.47314046 23.20986993 21.57274182 C 20.17631930 17.94452073 25.14197640 C 19.88431819 17.88743497 23.63610562 H 20.21544049 16.88827865 23.31069514 H 21.88303465 17.68152416 26.40391654 H 22.31853071 17.92072936 24.72577178 O 19.79938601 16.63554946 25.62102793 C 20.55093814 18.92648036 22.72998789 H 21.64462062 18.86003927 22.83600902 H 20.35088042 18.62830046 21.68947541 C 20.11396475 20.38812538 22.87547733 H 20.63089989 20.95914676 22.08738852 C 20.39018703 21.06718480 24.22829996 H 19.67778987 20.67039475 24.96942917 C 21.81531898 20.82632824 24.77255757 H 22.50857029 20.60966436 23.94471047 H 22.17783880 21.75541749 25.23101872 C 21.92578544 19.74838701 25.86387965 H 22.94715804 19.79332751 26.27354871 H 21.26074691 20.04390360 26.69350391 C 21.63554726 18.27966481 25.51231586 C 20.00788139 22.56933337 24.16253831 C 20.84779043 23.41706578 23.22446143 C 20.42270711 23.63139833 21.90644102 C 21.18178104 24.38012404 21.00775516 H 20.83742975 24.53810072 19.98745206 C 22.38437686 24.93499623 21.44056508 C 22.82483733 24.76039671 22.75103235 H 23.75899960 25.21109977 23.08115155 C 22.05269578 24.00499219 23.63333652 H 22.39014778 23.88194124 24.66166433 Br 23.43233809 25.96760868 20.22684825 O 20.05245331 23.05053023 25.51462889 H 19.83246176 23.99529033 25.49875048 NAME = C14H21NO2S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C14H21NO2S/c1-11(2)15(12(3)4)14(16)10-18(17)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3/t18-/m0/s1 # SMILES : CC(N(C(=O)C[S@](=O)c1ccccc1)C(C)C)C # Smarts: Unknown # Reference code: COVSAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.43906669 31.22817880 32.61194855 C 34.42212558 32.46635459 33.51584764 C 34.33001286 31.44059603 30.09487490 C 33.20493039 32.48082219 30.12619598 C 33.82395872 30.02478641 29.79491781 H 33.40040422 31.03074852 32.31390160 H 35.42802621 32.70309951 33.87802120 H 33.77159234 32.28110234 34.38177999 H 34.03022440 33.33810424 32.97677940 H 34.29418479 29.75037265 34.18529943 H 34.98756648 31.75515632 29.27967384 H 33.61783964 33.48182422 30.29530813 H 32.69210349 32.48953533 29.15548333 H 32.45058641 32.26822863 30.89619642 H 33.28375068 30.01048324 28.83890847 H 33.13312709 29.66103224 30.56859277 H 34.66029371 29.31624473 29.72839201 C 38.53142274 33.25069022 28.12206336 C 38.07207599 33.20114767 26.80822234 C 38.99102286 32.99778488 25.77684910 C 40.34988972 32.85580944 26.06507596 C 40.79872395 32.92479364 27.38723487 C 39.88960231 33.13134520 28.42452067 H 38.64419831 32.95566227 24.74428283 H 41.06456191 32.70133522 25.25701987 H 41.86094274 32.82625017 27.61036787 S 37.33132944 33.56979918 29.44849172 O 37.15198555 31.77651237 32.38878123 C 37.25293516 31.80261070 30.02373684 C 36.49574632 31.68496830 31.34563829 C 34.94356144 29.96924312 33.32659028 H 40.23571403 33.20231271 29.45721077 H 36.87731663 31.21119795 29.17947947 H 38.28803311 31.52078626 30.24505432 H 34.91763484 29.10264348 32.65275269 H 35.96831388 30.10011357 33.68962730 H 37.00695979 33.33398397 26.61521675 O 36.02020951 33.88651988 28.79277793 NAME = C22H20O4(2):GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C22H20O4/c1-25-21(23)19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(16-12-18)22(24)26-2/h3-16H,1-2H3/b4-3+,7-5-,8-6- # SMILES : COC(=O)c1ccc(cc1)/C=C\C=C\C=C/c1ccc(cc1)C(=O)OC # Smarts: Unknown # Reference code: TEBZAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.56158165 26.96999565 25.21405512 C 25.52470313 26.83937050 26.09110820 H 25.56581784 25.97448158 26.75832596 C 24.37394643 27.70835802 26.30503547 H 24.15442484 28.42524307 24.27020709 C 23.78538345 27.74548864 27.58760119 H 24.21220909 27.13120488 28.38159602 H 27.47246731 29.97359835 22.59934678 H 26.24809713 28.96998454 24.41013606 C 23.77925841 28.48948912 25.28993670 C 22.68421255 29.29755785 25.55974852 H 22.22183616 29.89267887 24.77320996 C 22.13545468 29.35285716 26.84927285 C 22.69488591 28.55882991 27.86224323 H 22.26683380 28.58228140 28.86229747 C 20.96605267 30.24233557 27.07451167 C 19.39375427 31.03437420 28.64755851 H 18.53249685 30.74715551 28.03136342 H 19.17610915 30.88077332 29.70818919 H 19.63445846 32.08670541 28.45122262 O 20.45007143 30.94163116 26.22103508 O 20.52573241 30.19231240 28.36237875 H 28.51745857 27.16001535 23.39641847 C 30.98629731 27.64051079 22.51661783 C 32.08134319 26.83244209 22.24680603 H 32.54371964 26.23732116 23.03334460 C 32.63010121 26.77714296 20.95728172 C 32.07066988 27.57117009 19.94431132 H 32.49872202 27.54771865 18.94425707 C 33.79950386 25.88766526 20.73204299 C 35.37180147 25.09562578 19.15899602 H 36.23305899 25.38284446 19.77519076 H 35.58944636 25.24922633 18.09836540 H 35.13109731 24.04329474 19.35533220 O 34.31548465 25.18836914 21.58551954 O 34.23982350 25.93768778 19.44417581 H 27.29308838 26.15640153 25.20720775 C 27.90546156 28.06256521 23.46403881 C 28.20397404 29.16000423 22.59249941 C 29.24085256 29.29062937 21.71544632 H 29.19973786 30.15551831 21.04822858 C 30.39160926 28.42164186 21.50151905 H 30.61113086 27.70475682 23.53634743 C 30.98017228 28.38451129 20.21895334 H 30.55334662 28.99879503 19.42495851 NAME = C18H12:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C18H12/c1-2-14-9-17-5-3-15-7-13(1)8-16(11-15)4-6-18(10-14)12-17/h1-12H/b2-1-,5-3-,6-4- # SMILES : c1cc2cc3ccc4cc1cc(ccc(c2)c3)c4 # Smarts: Unknown # Reference code: CPHTRI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.02434177 23.44346050 29.56308602 C 18.99189333 21.92292121 30.54090934 C 19.99341745 22.12069448 29.64733427 H 18.65591467 20.90687855 30.76121172 H 20.45647398 21.26244458 29.15464436 H 17.95145424 26.90311016 27.59494294 H 18.89290632 23.81253360 27.89618431 C 17.13360505 26.10709496 29.38401791 C 18.37117579 23.11693423 31.20492367 C 19.09674838 23.73942755 32.23188554 C 19.04931550 25.13016295 32.41133895 C 18.14689942 25.87848689 31.64042472 C 17.40982154 25.28168438 30.60643656 C 17.47679944 23.88914723 30.44836493 C 20.30278956 25.81422422 32.87259033 C 21.30440800 26.01196310 31.97910049 C 18.13520972 26.30485547 28.49052524 C 19.47668102 25.68984922 28.76281345 C 20.28691852 26.30108102 29.73157185 C 21.11617619 25.53828498 30.56768596 C 21.23693611 24.16205402 30.32276861 C 20.43803425 23.52509308 29.36116382 C 19.61688867 24.31180041 28.53934082 H 19.89255544 23.17836928 32.72075677 H 18.21082163 26.96563258 31.67366576 H 20.42317110 26.15280623 33.90439426 H 22.22401017 26.50831490 32.29802184 H 20.07930996 27.33458891 30.00696746 H 21.76129249 23.54735870 31.05370561 NAME = C20H12N2S2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C20H12N2S2/c21-13-17(14-22)19(15-7-3-1-4-8-15)11-18-12-20(24-23-18)16-9-5-2-6-10-16/h1-12H/b18-11- # SMILES : N#C[C](/C(=C/C1=C[C](SS1)c1ccccc1)/c1ccccc1)C#N # Smarts: Unknown # Reference code: CPTYBN10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 83.90280166 89.44802959 73.48639081 C 82.72455991 88.81177534 73.05023727 C 82.62083008 87.41642715 72.99331007 C 81.43105993 86.77932855 72.55479757 N 80.45315728 86.25231346 72.19446813 C 83.70693119 86.58408468 73.37348457 N 84.62305738 85.93448765 73.69367057 H 84.73158569 88.80270751 73.78496235 H 82.13143490 89.68872302 70.55693604 S 83.01317852 92.08705148 73.20027875 S 84.30562839 93.67057451 73.63436374 C 85.63415028 92.66086950 74.13163602 C 85.41573328 91.31323628 74.04656831 C 84.16400923 90.81141690 73.58752990 C 81.54418405 89.61776056 72.63156579 C 80.57340617 89.99236330 73.57343657 C 79.47083575 90.74824013 73.17953719 C 79.32647441 91.13331128 71.84550311 C 80.28117628 90.75163575 70.90100432 C 81.38483183 89.99473284 71.28913492 C 86.86651699 93.32085323 74.57736935 C 88.11541871 92.70716592 74.36856226 C 89.28575115 93.32571616 74.79775027 C 89.23442639 94.56886508 75.43311020 C 88.00178495 95.19133221 75.63692013 C 86.82744388 94.57425735 75.21375153 H 86.18203042 90.60339143 74.35679118 H 80.69095133 89.68435512 74.61196798 H 78.71921875 91.03166138 73.91568163 H 80.16285450 91.03802146 69.85642535 H 88.16835716 91.75340799 73.84474287 H 90.24533790 92.83921435 74.62515241 H 90.15299224 95.05160219 75.76515722 H 87.95284033 96.15893693 76.13537204 H 85.86573231 95.05308794 75.40215310 NAME = C16H14O3(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H14O3/c17-15(13-7-3-1-4-8-13)16(11-18-12-19-16)14-9-5-2-6-10-14/h1-10H,11-12H2/t16-/m1/s1 # SMILES : O=C([C@]1(OCOC1)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: CUBVAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.39791032 38.21854974 29.43384901 O 26.69456145 36.36874704 31.25395901 C 25.15742883 38.12508653 30.65694410 C 24.15741422 37.45476707 31.63227362 C 23.11393005 37.63625990 29.68143895 C 26.39039954 37.19961438 30.40899666 C 27.19149488 37.35455022 29.15912955 C 27.11083598 38.47572400 28.31761973 C 27.93221035 38.56993961 27.19605426 C 28.82753837 37.54306201 26.89116484 C 28.90877544 36.41976312 27.71948406 C 28.10270625 36.33080957 28.84881041 C 25.61304955 39.48709718 31.16053580 C 25.07460662 40.66308324 30.62710238 C 25.46875214 41.90626150 31.12250554 C 26.40507311 41.98885077 32.15430465 C 26.55359446 39.57349315 32.19614459 H 23.62433335 38.22666868 32.21387135 H 24.64754152 36.73608802 32.29527832 H 22.79633719 37.07079076 28.79625061 H 22.38936563 38.44295560 29.92040710 H 26.41469228 39.28013825 28.53919077 H 27.87087798 39.44915059 26.55499750 H 29.46315619 37.61777017 26.00857328 H 28.15912560 35.47059296 29.51465642 H 24.35141537 40.59418015 29.81578689 H 25.04273195 42.81528545 30.69734898 H 26.71515942 42.96068455 32.53767181 C 26.94463124 40.81809055 32.68948171 H 27.67808297 40.87173488 33.49397949 H 26.98471035 38.66464437 32.61680619 H 29.60513906 35.61534538 27.48300559 NAME = C14H10ClN3O4(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H10ClN3O4/c15-11-3-1-9(2-4-11)14(20)17-16-8-10-7-12(19)5-6-13(10)18(21)22/h1-8,19H,(H,17,20)/b16-8+ # SMILES : Clc1ccc(cc1)C(=O)N/N=C/c1cc(O)ccc1N(=O)=O # Smarts: Unknown # Reference code: CUDBOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.39479660 26.40006084 22.66974349 O 11.78973209 26.95567260 26.15807730 C 10.75504602 27.50112743 26.50253670 C 9.45051302 27.30643010 25.79274307 C 9.50931095 26.91250193 24.44845908 H 10.48812699 26.77686305 23.99038585 C 8.34809365 26.69585291 23.71608004 C 7.10854940 26.85873444 24.33995625 C 7.02296732 27.22862841 25.68278546 C 8.19497225 27.45344630 26.40143749 N 10.68540021 28.37887624 27.58817143 H 6.04957550 27.32849860 26.15893396 H 8.10970228 27.70484724 27.45927169 H 9.82642218 28.91418106 27.74169791 N 11.76235671 28.62973158 28.34747703 N 11.61766475 31.71652060 31.38972156 O 10.83770140 31.92737090 30.44979345 O 11.51629456 32.24879473 32.49948361 O 16.09403140 28.41419962 30.68543194 H 16.78425476 28.64134464 31.32962018 C 12.75781721 29.80777090 30.16126585 C 12.74469866 30.80003990 31.17532301 C 13.83578409 30.96944087 32.03256727 H 13.77100264 31.73385369 32.80285365 C 14.97303361 30.19492556 31.88955066 H 15.82809723 30.34779130 32.54986666 C 15.01165435 29.21435493 30.88367323 C 13.91465712 29.02178762 30.04815283 H 13.94434043 28.24063754 29.29079076 C 11.62701828 29.51422825 29.27992238 H 10.68851001 30.05779042 29.43263160 NAME = C16H14N5O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H14N5O2/c1-11(2)21-14(8-12(9-17)10-18)16(23-20-21)19-15(22)13-6-4-3-5-7-13/h3-8,11,14H,1-2H3/b19-16- # SMILES : CC(N1[N]O/C(=N\C(=O)c2ccccc2)/[C@@H]1C=C(C#N)C#N)C # Smarts: Unknown # Reference code: CUGBEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 16.72322546 39.05888800 31.00661120 C 16.56012568 41.34255862 30.32283892 C 15.26174786 41.48353637 30.83575592 H 14.77468601 40.60788390 31.26320935 C 14.62329818 42.71888352 30.79329757 H 13.61323059 42.82364759 31.18930565 C 15.27853139 43.82633259 30.24531476 H 14.77963593 44.79536679 30.21725685 C 16.57352988 43.69337123 29.73975778 C 20.61316321 35.40869890 26.66510376 H 19.91685143 35.81749132 25.92356899 H 21.43405644 34.91420403 26.13186900 H 20.08425210 34.65606594 27.26021524 H 21.73599690 37.22342311 26.90013228 O 18.22758448 37.62274949 29.09166646 N 18.99452358 36.71935981 28.43108711 N 20.13345800 37.30333514 28.19715793 C 20.22339130 38.58991933 28.67764645 C 18.93357595 38.85515427 29.25047818 N 18.43489608 39.93158748 29.70719085 H 17.08927220 44.55887897 29.32417713 C 17.21333597 42.45590867 29.77495083 H 18.22888841 42.34409173 29.40148578 C 21.36953274 39.39115677 28.49351609 H 22.10113458 39.01174065 27.77903850 C 21.72850282 40.59417442 29.06713878 C 21.08642041 41.27295519 30.14131525 N 20.68233746 41.87640538 31.05329074 C 22.93123436 41.20841176 28.60285977 N 23.91586699 41.69384892 28.20910607 C 21.20865156 36.50430479 27.54244294 C 22.16153971 35.97064603 28.61536076 H 22.58302063 36.77581785 29.22885547 H 22.99064474 35.44162179 28.13018766 H 21.63825203 35.26568352 29.27372118 NAME = C8N8O16:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C8N8O16/c17-9(18)1-2(10(19)20)5(13(25)26)3(1,11(21)22)7(15(29)30)4(1,12(23)24)6(2,14(27)28)8(5,7)16(31)32/t1-,2+,3-,4+,5+,6-,7+,8- # SMILES : O=N(=O)[C@]12[C@@]3(N(=O)=O)[C@]4([C@@]2([C@]2([C@@]1([C@@]3([C@@]42N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O # Smarts: Unknown # Reference code: CUGDIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 106, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 18.78947250 34.10209093 32.55948108 O 17.97075651 34.91480871 32.15702545 O 18.72958806 33.37319177 33.53557188 C 21.21986022 32.94590107 30.24060364 N 21.31483732 31.72250751 29.38133539 O 20.27511110 30.88788260 32.26044494 O 20.62907031 31.70450754 28.37290889 C 20.12062581 34.06412949 30.19079019 N 18.93858856 34.00837458 29.27224352 O 18.08577208 33.19698643 29.59949591 O 18.96851708 34.73613444 28.29391219 C 21.23786369 35.16424643 30.24142220 N 21.22083334 36.38741006 29.37675614 O 20.39121212 37.22238259 29.70451267 O 20.39257368 36.40485478 33.60904538 C 22.33711355 34.04604463 30.29116858 N 23.59751217 34.10209094 29.48356276 O 24.41622817 34.91480870 29.88601840 O 23.65739661 33.37319178 28.50747195 C 21.16712445 32.94590107 31.80244020 N 21.07214735 31.72250751 32.66170846 O 22.11187358 30.88788260 29.78259890 O 21.75791435 31.70450754 33.67013496 C 22.26635887 34.06412949 31.85225365 N 23.44839612 34.00837458 32.77080032 O 24.30121259 33.19698643 32.44354794 O 23.41846760 34.73613444 33.74913165 C 21.14912098 35.16424643 31.80162164 N 21.16615133 36.38741006 32.66628770 O 21.99577255 37.22238259 32.33853117 O 21.99441100 36.40485479 28.43399847 NAME = C12H18O2Si2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H18O2Si2/c1-9(13)10-6-7-11-12(8-10)16(4,5)14-15(11,2)3/h6-8H,1-5H3 # SMILES : CC(=O)c1ccc2c(c1)[Si](C)(C)O[Si]2(C)C # Smarts: Unknown # Reference code: CUHRUT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.84986853 41.18962727 23.20949330 H 23.54978520 40.83609936 22.83424110 C 21.75125316 38.79454061 20.95768445 H 21.45176830 37.79742878 20.60933336 H 22.61456437 39.11898349 20.35927658 H 20.92485790 39.49141899 20.76124154 C 20.05946447 35.38772963 23.97333192 H 19.00827042 35.63229202 24.17920801 H 20.16890717 35.21697344 22.89440245 C 22.99448679 36.46439713 24.07036742 C 23.48691975 37.45922095 23.19087768 C 24.80974116 37.38594489 22.73860567 H 25.19096740 38.15199434 22.06060029 C 25.65365781 36.34108019 23.14377873 C 25.15345864 35.35929135 24.01702229 O 20.90453332 38.16446484 23.67804340 Si 22.18260753 38.76209105 22.77965734 H 22.90177872 40.45894160 24.44633805 C 20.97974298 37.07459673 26.38289743 H 21.62891974 37.89414342 26.71776313 H 21.23893971 36.17674388 26.96168497 H 19.93985721 37.33959078 26.61873680 H 20.29538102 34.44796567 24.49247257 H 25.82469347 34.55583347 24.31989711 C 23.84231475 35.42040674 24.47386064 H 23.47909946 34.64460717 25.15177391 Si 21.19026332 36.76453284 24.54851861 C 27.07693657 36.22183407 22.68381211 C 27.63333182 37.27434793 21.74345701 H 28.67416800 37.02700136 21.51611975 H 27.58756727 38.27479755 22.19721170 H 27.05625976 37.31568430 20.80852519 O 27.77983882 35.29190008 23.05949374 NAME = C17H14N2O2S(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H14N2O2S/c1-11-3-7-13(8-4-11)15-18-17-19-16(21-22(17)20-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3 # SMILES : Cc1ccc(cc1)C1=NC2=[N]=C(O[S@@]2O1)c1ccc(cc1)C # Smarts: Unknown # Reference code: CUKFET01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.06776826 21.63325103 19.39801442 C 12.39578967 20.68632923 20.38050525 C 12.82627502 21.07757838 21.64265506 C 11.63309468 21.20350900 18.02401314 H 12.30910772 19.62352065 20.14953205 H 13.07871239 20.34127132 22.40387628 H 11.15429698 20.21647828 18.04238369 H 10.93055575 21.92026928 17.58016636 H 12.49823378 21.13416158 17.34650075 N 13.70574127 21.94668776 24.22114051 C 12.60948667 23.39754742 20.98420350 C 12.18033966 22.99351059 19.72547851 H 12.69103362 24.45580849 21.22722771 H 11.92407430 23.74680459 18.97897571 O 13.48264496 24.12376367 23.56224634 C 13.39024323 22.85120480 23.29068470 N 14.47029125 21.94668783 26.47364813 C 15.23761550 22.44098262 28.73764500 C 16.10826565 21.63325104 31.29677367 C 15.78024443 20.68632930 30.31428273 C 15.34975903 21.07757853 29.05213296 C 16.54293945 21.20350893 32.67077486 H 15.86692659 19.62352070 30.54525579 H 15.09732179 20.34127151 28.29091166 H 17.02173727 20.21647827 32.65240412 H 17.24547838 21.92026924 33.11462160 H 15.67780046 21.13416134 33.34828737 S 14.08801803 24.31507951 25.34739365 O 14.69339093 24.12376377 27.13254106 C 14.78579080 22.85120492 27.40410339 C 14.08801670 22.55590726 25.34739416 C 15.56654693 23.39754753 29.71058479 C 15.99569394 22.99351062 30.96930975 H 15.48499971 24.45580862 29.46756072 H 16.25195906 23.74680457 31.71581269 NAME = C17H20O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H20O2/c18-15-10-9-14-8-4-5-11-17(14,12-15)16(19)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2/t14-,17-/m0/s1 # SMILES : O=C1CC[C@H]2[C@@](C1)(CCCC2)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: CULBAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.09959327 31.73598578 27.27518763 C 32.30022103 31.59558410 26.35300675 C 29.49729577 33.18192357 28.59364313 C 30.58293403 33.18431308 27.47317705 C 31.76497066 34.13432104 27.82471781 C 29.86052589 33.60704983 26.16440045 O 32.39820610 30.67705529 25.55877761 C 29.67437002 35.05410020 25.77879359 C 29.73362553 35.33233726 24.40275712 H 31.41823690 31.33793260 28.25267204 H 30.30189706 31.08808388 26.89767443 H 32.45860201 34.43400343 25.79887265 H 28.76428350 32.39609182 28.35881952 H 28.93852826 34.12921289 28.57391951 H 31.38449415 35.16583717 27.80652217 H 29.33514793 35.93414251 27.73614848 H 29.91506330 34.50605462 23.71660136 C 31.18870381 33.98830707 30.29888824 C 30.07027053 32.98686453 30.00096082 H 30.77338438 35.01103808 30.30770605 H 30.45593528 31.96127650 30.11739616 H 29.25649534 33.08695185 30.73426677 C 29.41550878 36.11177413 26.66581820 C 29.21884532 37.40680520 26.18682944 C 29.30405767 37.67232192 24.81966621 C 29.56548058 36.62956469 23.92788998 H 28.99733481 38.21186902 26.88736744 H 29.16197031 38.68776148 24.45001765 H 29.63233287 36.82785431 22.85824716 C 33.39820424 32.63072511 26.52912444 C 32.86081978 34.05218396 26.75057687 C 32.29878757 33.90100433 29.24827277 H 34.07006882 32.57322441 25.66401942 H 33.98585259 32.31143908 27.40815484 H 33.68913687 34.72490583 27.01982886 H 33.07963948 34.64938030 29.45410265 H 32.79331816 32.91919276 29.32850996 H 31.60010920 33.81345532 31.30364166 NAME = C13H20N2O3(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C13H20N2O3/c1-8(16)7-9(10-5-6-11(17)14-10)12(18)15-13(2,3)4/h5-7H2,1-4H3,(H,14,17)(H,15,18)/b10-9- # SMILES : O=C(/C(=C\1/CCC(=O)N1)/CC(=O)C)NC(C)(C)C # Smarts: Unknown # Reference code: CUMYUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 4.94038379 29.42871400 30.91781337 N 5.91642553 30.15867218 31.57938665 O 4.48946550 28.35858866 31.27714732 C 6.27891922 31.33711851 30.97606325 C 5.45325231 31.48506247 29.70810680 H 6.11320671 31.55278256 28.83162811 H 4.86263879 32.41038657 29.72819729 C 4.56419612 30.23212237 29.67123941 H 3.49151472 30.45946037 29.70727026 C 7.05076299 34.69887555 31.36916322 C 5.61137619 35.07146795 31.10803308 H 5.33180683 35.94787910 31.69999991 H 4.95420091 34.22762650 31.36315256 O 7.75611137 35.34670316 32.13129984 H 6.42762858 29.90100191 32.43982797 C 7.23479221 32.18616398 31.45953046 C 7.59246421 33.44131821 30.68639606 H 7.18789019 33.37772348 29.66774416 H 8.68362393 33.54899137 30.60414752 H 5.46243055 35.28175589 30.03854986 C 7.94224152 31.84346894 32.72503902 C 9.59188705 32.68110613 34.45449207 C 10.53279271 31.46522728 34.41461196 H 11.20110922 31.52549209 33.54516299 H 9.96592074 30.53031092 34.35479156 H 11.11263256 34.04830723 33.68152163 N 8.82046587 32.77386873 33.19293616 H 8.77781400 33.70811606 32.78537563 O 7.75327577 30.75437763 33.31195349 C 8.64101239 32.59820859 35.66341038 H 7.98054789 33.47541850 35.69401456 H 9.21942145 32.57220315 36.59700019 H 8.02292692 31.69522008 35.61142547 H 11.15114966 31.44374868 35.32222585 C 10.41813887 33.97345439 34.53000581 H 9.76939008 34.86085520 34.52436394 H 11.00830654 33.99004573 35.45463422 NAME = C12H16FNO2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H16FNO2/c13-12(9-15)8-14(7-11(12)16)6-10-4-2-1-3-5-10/h1-5,11,15-16H,6-9H2/t11-,12-/m1/s1 # SMILES : OC[C@]1(F)CN(C[C@H]1O)Cc1ccccc1 # Smarts: Unknown # Reference code: CUQCEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 49.21209352 54.21903062 48.72994616 H 49.76298707 60.74038764 52.53873460 O 51.28592364 53.52402078 46.24126574 H 51.72748703 53.20773982 45.43991009 C 51.84162861 54.78684371 46.58925511 H 52.92098771 54.70962331 46.81935059 C 51.11748093 54.31642969 49.03861745 H 51.86075670 53.52677455 48.85584266 H 52.05692594 54.59614355 51.02195936 H 51.71224096 55.52563492 45.77678171 F 49.82058543 55.65284855 47.48976496 N 52.51986192 56.08874816 49.59691391 C 51.85321594 56.57309340 48.39410644 H 52.57970698 57.02105688 47.69849247 H 51.06270852 57.32621054 48.59091189 C 51.16203099 55.32114722 47.83337027 C 51.57054114 55.18041605 50.22892589 H 50.68271406 55.68569432 50.66428541 C 53.17655379 57.09168792 50.43797321 H 53.94059446 57.58853204 49.81980147 H 53.70823170 56.54852160 51.23358834 C 52.26094283 58.13447631 51.05040563 C 51.62155699 57.89753328 52.27514902 H 51.83315781 56.97607769 52.82078856 C 50.72795348 58.82657975 52.80851572 H 50.24270414 58.62649172 53.76397348 C 50.45969162 60.01278043 52.12278089 C 51.09467253 60.26579281 50.90575353 H 50.89730624 61.19394249 50.36902124 C 51.98778615 59.33304413 50.37713627 H 52.48996656 59.54165723 49.43020630 NAME = C16H22N2O5S:GW5000.v0 # Number of atoms: 46 # Common name: Unknown # InChI=1S/C16H22N2O5S/c1-16(2,3)11-4-7-13(8-5-11)23-24-15-9-6-12(17(19)20)10-14(15)18(21)22/h6,9-11,13H,4-5,7-8H2,1-3H3/t11-,13+ # SMILES : O=N(=O)c1cc(ccc1SO[C@@H]1CC[C@@H](CC1)C(C)(C)C)N(=O)=O # Smarts: Unknown # Reference code: TELKUQ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O -0.91506990 7.14911134 10.93425222 O 0.02850689 9.02239721 10.30573119 N -0.17908189 8.11977268 11.12144879 H -0.36012739 6.38633697 13.17896469 S 2.62736742 8.52547606 16.44369829 C 2.80248937 11.16305373 16.77400487 C 1.82211317 8.42475625 14.89640111 C 0.95905635 7.34716504 14.58819557 C 0.29826598 7.23035947 13.36922263 C 0.50851109 8.21512895 12.42105634 C 1.36685555 9.29595413 12.67155692 C 2.01342607 9.39711695 13.88881060 O 3.45946573 9.95878493 16.23267390 O 1.41886921 6.49652022 16.64741227 N 0.75899915 6.33061387 15.59105969 H 5.59814940 11.58897272 16.51248135 H 2.69624176 10.22025256 14.08067821 H 4.76536229 10.34543480 18.65138887 H 1.51497761 10.04141584 11.89333584 H 1.77037021 11.18257429 16.38602919 H 3.65769156 12.28131227 15.13667394 H 2.28126769 10.24763304 18.66272614 C 3.59650005 12.34666526 16.23305906 C 4.99905015 12.45022965 16.84479567 C 4.20030815 11.25714348 18.89975836 C 2.79372296 11.15148400 18.30048371 H 4.11288431 11.28079292 19.99360038 H 3.02055602 13.25861834 16.46087322 H 2.17797091 12.00406978 18.63202646 H 7.52857660 11.44835489 17.69186381 H 6.96321910 10.60401021 19.14813055 C 4.95860371 12.49457451 18.38388003 C 6.35620407 12.71807429 19.05564540 C 7.33488264 11.56453899 18.76670177 C 6.97134113 14.03452974 18.54131225 H 5.48880612 13.34638300 16.44218370 H 4.35680007 13.38143487 18.66557690 H 7.24229944 13.98292963 17.47887997 H 6.27694843 14.87770845 18.67342370 H 7.88889016 14.26987414 19.09855345 H 8.30140872 11.75701161 19.25359360 C 6.17940625 12.85165324 20.58105315 H 5.85610092 11.91272937 21.04862615 H 7.13071127 13.13706939 21.05151312 H 5.43949741 13.62673560 20.83062531 NAME = C18H16N2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H16N2/c1-19-11-15(13-7-3-5-9-17(13)19)16-12-20(2)18-10-6-4-8-14(16)18/h3-12H,1-2H3 # SMILES : Cn1cc(c2c1cccc2)c1cn(c2c1cccc2)C # Smarts: Unknown # Reference code: CUSNOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 14, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.21729481 24.68677287 34.15450310 H 12.34242018 24.76109406 34.80027327 C 14.45485365 26.63383211 31.31146270 C 13.43696481 25.59831310 33.11781241 H 10.67228831 26.29950815 33.29050884 C 15.65379010 29.95923886 27.20432304 H 15.79335171 30.68737745 26.40580670 C 14.52679365 30.04998271 28.04111390 H 13.80530618 30.85060900 27.87919679 C 14.31454866 29.13903942 29.07104084 H 13.42926372 29.24833142 29.69270657 C 15.23966405 28.10183836 29.28918039 C 13.28122450 27.28579077 31.65843047 H 12.81465208 28.15827730 31.21958166 C 11.43271101 27.09200630 33.35151741 H 11.05359423 27.97702193 32.83040415 H 11.58608758 27.35005822 34.40976247 C 16.52860140 26.35020921 29.88185948 H 16.99517381 25.47772268 30.32070827 C 18.37711488 26.54399368 28.18877254 H 18.75623166 25.65897804 28.70988579 H 18.22373831 26.28594177 27.13052747 C 14.15603583 23.67676116 34.33596695 H 14.01647422 22.94862257 35.13448329 C 15.28303228 23.58601731 33.49917609 H 16.00451976 22.78539103 33.66109321 C 15.49527727 24.49696059 32.46924914 H 16.38056222 24.38766861 31.84758342 C 14.57016187 25.53416164 32.25110958 N 17.13977704 26.96113323 28.80736258 C 16.59253110 28.94922713 27.38578687 H 17.46740573 28.87490594 26.74001670 C 15.35497225 27.00216788 30.22882726 C 16.37286110 28.03768690 28.42247755 H 19.13753759 27.33649182 28.24978111 NAME = C15H13NO5S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H13NO5S/c1-21-13-6-2-11(3-7-13)15(17)10-22(20)14-8-4-12(5-9-14)16(18)19/h2-9H,10H2,1H3/t22-/m0/s1 # SMILES : COc1ccc(cc1)C(=O)C[S@](=O)c1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: CUWDIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.21415591 31.23066624 21.62779560 O 37.59341779 32.36946484 20.37001904 C 39.18339669 30.39919344 24.35283143 H 38.99779185 29.79071487 25.23906570 C 38.42367247 31.42076307 22.32220563 C 38.15118704 30.65539674 23.45659755 H 37.14593873 30.27173167 23.61404687 O 43.08061629 31.06940452 24.56811530 S 41.84022415 30.54713597 25.21925433 O 41.69245787 30.81120633 28.64567144 O 46.93484299 34.35945707 28.82291026 C 41.32412348 31.78286041 26.52041065 H 41.40961483 32.76972107 26.04897248 H 40.27744191 31.55476409 26.75119620 C 42.12740782 31.59510537 27.80544718 C 43.37679466 32.35760628 28.00339723 C 44.00038616 33.09236451 26.98358820 H 43.58168980 33.10776724 25.97877830 C 45.19544249 33.76934698 27.21055728 H 45.66216125 34.31430169 26.39348710 C 45.78093272 33.73093472 28.48465813 C 45.16419308 32.99891179 29.51824571 H 45.63927834 32.98161345 30.49825120 C 43.98753434 32.32032014 29.27523899 H 43.50625787 31.74026112 30.06163558 C 40.45455087 30.92491440 24.10184840 C 39.69269129 31.92944351 22.05376150 H 39.85453595 32.51248078 21.14999535 C 40.72257368 31.67076726 22.95499545 H 41.73724863 32.03030372 22.78220777 C 47.61772361 35.10931195 27.81700238 H 48.50698318 35.51659022 28.30673894 H 46.99550064 35.93620325 27.44207972 H 47.92406412 34.46711495 26.97739675 NAME = C17H16N2(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H16N2/c1-2-7-15-13-17-9-4-3-8-16-12-14(6-1)18(15)10-5-11-19(16)17/h1-4,6-9,12-13H,5,10-11H2/b14-12-,15-13-,16-12-,17-13- # SMILES : C1CN2C3=CC=CC=C2[CH]C2=CC=CC=C(N2C1)[CH]3 # Smarts: Unknown # Reference code: CUYXAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 33.06936931 33.43364246 28.19547653 C 38.71062238 34.70289698 28.10852785 C 39.92206716 34.03502112 28.40168838 C 40.96228138 33.89033132 27.48616068 C 40.93407338 34.02839973 26.07374860 C 39.84251327 34.30319882 25.25099541 C 38.63635505 34.84980154 25.74191788 C 37.37239699 34.60787357 25.17157619 C 36.15112493 34.84185506 25.83158043 C 34.91684624 34.28557448 25.42960843 C 33.88612016 34.01064738 26.32742361 C 33.95534348 33.88130698 27.73923813 C 35.05600774 34.03343422 28.57984495 C 36.24274120 34.70099800 28.19816711 C 37.49918723 34.43138959 28.76996848 C 38.70746296 36.98851428 27.06245658 C 37.41416884 37.61510787 26.53326434 C 36.16197264 36.98367242 27.14876724 N 38.76073491 35.54310213 26.97407597 N 36.11033847 35.53787065 27.06751706 H 40.02151457 33.53342375 29.36837818 H 41.87860717 33.44247445 27.87765494 H 41.83910134 33.68634603 25.56642826 H 39.89712185 33.98447337 24.20596228 H 37.33996242 34.06352197 24.22430961 H 34.79128334 33.96083055 24.39257399 H 35.02514241 33.53704255 29.55382106 H 37.53191683 33.79494737 29.65723804 H 39.57268841 37.42442591 26.52790638 H 38.84063597 37.23331956 28.12757953 H 37.37732729 37.51119762 25.43768127 H 35.26089679 37.41403699 26.67208892 H 36.09891895 37.23060033 28.21984973 H 37.41913248 38.69718880 26.73850687 NAME = C6H6N4O4:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C6H6N4O4/c1-13-5(11)3-7-9-4(10-8-3)6(12)14-2/h1-2H3 # SMILES : COC(=O)c1nnc(nn1)C(=O)OC # Smarts: Unknown # Reference code: NEFFOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 94, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 41.60837945 38.60200818 49.96884627 C 41.29783492 39.59568808 49.11733773 C 39.88103939 39.59835301 48.59245071 H 38.01501147 38.95673035 46.83629338 H 38.71706688 40.08347562 45.61577471 O 39.86339708 39.84664020 47.27319453 N 42.10599091 40.60495437 48.74225200 C 38.54490255 39.90373354 46.67940849 H 37.96603220 40.72183718 47.12420246 O 45.06860295 39.37735981 51.95580548 N 42.82600902 38.61904569 50.48674812 C 46.38709751 39.32026645 52.54959146 H 46.96596781 38.50216278 52.10479748 H 46.21493322 39.14052440 53.61322525 O 46.01251555 39.81655939 49.92680388 N 43.32362048 40.62199187 49.26015384 C 43.63416502 39.62831194 50.11166234 C 45.05096059 39.62564698 50.63654929 H 46.91698860 40.26726962 52.39270652 NAME = C11H15FNO2P:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H15FNO2P/c1-10(11-6-3-2-4-7-11)13-8-5-9-15-16(13,12)14/h2-4,6-7,10H,5,8-9H2,1H3/t10-,16+/m0/s1 # SMILES : C[C@H](N1CCCO[P@]1(=O)F)c1ccccc1 # Smarts: Unknown # Reference code: DACSAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.90857808 22.52286288 30.76834263 C 25.48854924 21.83488022 32.72412588 H 24.46295692 21.79995753 33.09164498 F 24.86732730 25.26716452 29.97154504 O 25.18305207 24.21542906 27.67719703 P 25.85107350 24.96808023 28.74296650 C 27.27378019 22.78202315 29.48865983 C 28.55766691 22.28988252 28.81896397 C 27.04940778 22.28715026 30.91375289 H 26.43086549 22.42492083 28.88077368 H 29.46593332 22.68884166 29.29144921 H 28.56000790 22.60434439 27.76892981 H 28.61569332 21.19430697 28.85710350 H 29.12716456 21.92671349 31.39486851 C 28.10000755 21.91314916 31.75965772 C 27.85208209 21.50884084 33.07365078 C 26.54619655 21.46982082 33.56066811 H 28.68410470 21.21961293 33.71599233 H 26.35139659 21.15103428 34.58453292 O 26.30443521 26.44871826 28.36090255 N 27.19111674 24.26723218 29.41126595 C 28.02129147 25.06733429 30.32675270 C 28.34822255 26.43040737 29.71562501 C 27.09693184 27.20106091 29.32300261 H 26.46815051 27.42755074 30.19873408 H 27.33933444 28.14226142 28.81663603 H 27.53112406 25.18659643 31.31003797 H 28.95415339 24.51704815 30.50557146 H 28.91765571 27.02848786 30.44270258 H 28.98162499 26.29225035 28.82733314 NAME = C12H15BrN2O3:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H15BrN2O3/c1-5-4-7(13)10(14-6(2)16)9-8(5)11(17)15(3)12(9)18/h4-5,8-10H,1-3H3,(H,14,16)/t5-,8-,9-,10+/m0/s1 # SMILES : CC(=O)N[C@@H]1C(=C[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)C)Br # Smarts: Unknown # Reference code: DACWOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 3.95749647 18.88805097 21.48750878 H 4.57125793 20.36200297 22.27545660 H 4.16825500 18.95964688 25.28564840 C 5.00543810 18.49666680 23.33699514 H 4.50113431 17.51686152 23.43312294 C 4.12065609 19.37928570 22.45595693 H 3.14048366 19.54796449 22.92005678 Br 8.98699886 17.12862926 22.80591994 O 6.87647458 14.23575000 25.26708216 O 8.32396896 18.93083240 26.59245114 N 7.81194480 16.29353539 25.57392819 H 8.49731466 16.86210042 26.06534897 N 6.89061485 20.42305940 25.57988751 C 7.24218202 17.51452429 23.44622432 C 6.81191367 16.98015265 24.80256182 H 6.02268256 16.22725414 24.62696816 C 7.75605854 14.93621687 25.76319562 C 8.87403048 14.36346344 26.60970959 H 9.54332809 13.78591584 25.95833157 H 9.46428631 15.12801934 27.12921737 H 8.44576786 13.66923258 27.34139231 C 6.19382854 18.16430686 25.60408008 H 5.76365502 17.74857404 26.52624793 C 7.27828509 19.16473424 26.00326064 C 5.65817805 20.43276545 24.91340763 C 5.15989563 18.99209561 24.81241518 C 6.37315260 18.25103536 22.74485138 O 5.11350719 21.44188871 24.51082447 C 7.67977247 21.61840052 25.81328424 H 8.63324669 21.55252127 25.27514648 H 7.09986352 22.47187366 25.44849668 H 7.88887652 21.72809383 26.88377808 NAME = C12H18O6(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H18O6/c1-7(13)8(2)9(3)10(4)16-12(6,18-17-10)11(5,14-8)15-9/h1-6H3/t8-,9-,10-,11-,12+/m1/s1 # SMILES : CC(=O)[C@@]1(C)O[C@@]2(O[C@@]1(C)[C@@]1(C)OO[C@@]2(O1)C)C # Smarts: Unknown # Reference code: DAFXEN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.20127161 25.78352833 32.07162071 O 22.59352950 26.54716335 33.29022738 C 23.33108267 26.43066584 29.15460986 C 20.56954598 26.17483311 30.39546702 H 24.30907493 26.71378992 28.75016920 H 22.58587252 26.49075433 28.35327163 H 23.40059310 25.39361522 29.50635609 H 19.74076127 26.03299093 31.09754731 H 20.86287981 25.19778996 29.99486784 H 20.25445019 26.81583438 29.56644986 C 23.65978408 28.42501032 32.10874170 O 23.24506257 29.49372168 31.24971120 C 22.81600872 28.88522042 30.00206626 C 22.95659085 27.33448464 30.30772203 C 22.39161114 27.91090036 32.90786781 O 24.06106598 27.38910997 31.22932554 O 21.29057614 27.83988752 32.00196788 C 21.41111981 29.36779424 29.60479874 O 20.84587187 28.83857539 28.65903922 C 20.83235197 30.54958548 30.33533433 C 23.77429676 29.36684813 28.90378991 C 22.00564697 28.71440115 34.12583256 H 20.63963533 30.27329746 31.37971764 H 21.55175816 31.37975787 30.36061299 H 19.90439071 30.86017981 29.84598595 H 23.78140916 30.46460200 28.89185441 H 23.46050202 29.01008719 27.91598371 H 22.73424750 28.57083626 34.93124286 H 21.96700954 29.78012182 33.86935689 H 21.01988250 28.38531125 34.47166002 C 24.82894424 28.84444088 32.96466785 H 25.07944401 28.05158692 33.67957112 H 24.60074271 29.76615246 33.51106521 H 25.69200649 29.02396436 32.31367881 H 24.79278208 29.02354742 29.12070486 NAME = C14H22N4S2:GW5000.v0 # Number of atoms: 42 # Common name: Unknown # InChI=1S/C14H22N4S2/c1-4-10-5-11(8-17-13(19)15-2)7-12(6-10)9-18-14(20)16-3/h5-7H,4,8-9H2,1-3H3,(H2,15,17,19)(H2,16,18,20) # SMILES : CNC(=S)NCc1cc(CNC(=S)NC)cc(c1)CC # Smarts: Unknown # Reference code: TETTES # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.39057106 37.43891791 35.95384959 N 26.08383942 35.64561619 37.46263625 H 26.25714822 35.02696014 36.67498848 N 25.18561699 37.04992432 35.89185581 H 25.01307389 36.20223544 35.36102673 C 31.00523650 34.85689348 38.25092840 H 32.08763418 34.76339821 38.13690369 C 30.42417230 36.13374743 38.23570195 C 29.04348227 36.25922828 38.39112422 H 28.57777455 37.24697553 38.38081039 N 33.74001207 37.14595871 35.31383043 C 31.28961129 37.36228744 38.06079907 H 30.67576684 38.26934866 38.15712621 H 32.08091999 37.39780216 38.82406128 C 33.30766810 37.14614953 36.60830580 C 25.64090446 36.90919631 37.17286959 C 30.22602149 33.71157376 38.42726480 C 24.56212707 38.26194650 35.39319784 H 24.39821513 38.14208751 34.31553171 H 23.60103784 38.47025140 35.88766526 H 31.75146057 32.32077507 37.85362130 H 30.16893035 31.58862296 38.12626827 H 32.50411649 38.45688450 34.18405002 S 25.63753460 38.18036485 38.26495852 S 34.39141470 36.86070516 37.86179273 C 28.23863256 35.12399480 38.56825499 C 28.83996494 33.86402711 38.58509819 H 28.21775917 32.97639645 38.72862419 C 26.73970948 35.26568393 38.70930978 H 26.30367794 34.31900576 39.06129366 H 26.48306415 36.05294469 39.43186448 C 30.86822029 32.34764703 38.50888670 C 31.28658443 31.98247543 39.94176642 H 31.74882855 30.98664275 39.97780338 H 30.41935343 31.98086537 40.61622933 H 32.01076626 32.70893364 40.33405829 H 25.22005037 39.12145237 35.56622117 H 34.73540855 36.99150816 35.21950521 C 32.94525793 37.44692039 34.14102569 H 33.59408101 37.40384910 33.26055236 H 32.13534180 36.71358836 33.98759792 NAME = C8H10(3):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 # SMILES : CCc1ccccc1 # Smarts: Unknown # Reference code: MEYFIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.21803683 31.27094897 30.16416612 H 27.18221711 31.42923643 28.67812996 H 26.47730102 33.34851911 32.39193780 C 28.10407253 32.33844730 30.44223158 H 27.68224463 33.33299495 30.23269903 H 29.11283199 32.32849402 30.00253953 H 27.65563600 30.26144937 29.93313534 C 28.20522622 32.14038304 31.93542698 C 27.26723707 32.71661468 32.80288122 C 27.33180671 32.49879803 34.17965343 C 28.34063674 31.69631266 34.71545334 C 29.28260687 31.11642742 33.86378942 C 29.21282706 31.33791585 32.48790026 H 26.59452600 32.96079239 34.83681310 H 28.39527767 31.52765861 35.79085453 H 30.07776860 30.49253397 34.27288046 H 29.95543791 30.88357803 31.82888953 NAME = C17H14O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H14O2/c1-12-16(11-13-7-3-2-4-8-13)19-15-10-6-5-9-14(15)17(12)18/h2-10H,11H2,1H3 # SMILES : O=c1c(C)c(Cc2ccccc2)oc2c1cccc2 # Smarts: Unknown # Reference code: DANGEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.06893671 39.32842247 36.62455097 C 21.69744629 38.09992094 37.21026769 C 20.48025103 38.90981398 37.55003339 H 19.70527298 38.31481711 38.05073503 H 20.73070638 39.75103418 38.21296557 H 20.63947740 36.88491941 39.45815681 H 25.47735686 35.16761470 37.17521157 C 25.15079837 35.85807521 36.39880488 C 25.84042291 35.99548311 35.20218886 H 26.73592547 35.39928907 35.02823106 C 25.39307433 36.89421478 34.21875802 H 25.94336693 36.99171511 33.28358828 C 24.25449419 37.65306131 34.43992122 H 23.87912133 38.35977061 33.70026382 C 23.53734848 37.53370973 35.64267206 C 24.00392966 36.63150979 36.60633228 C 22.32323438 38.33241769 35.90291555 O 23.35623475 36.45845504 37.80097771 C 22.23688937 37.19418367 38.07472636 C 21.73678749 36.89096227 39.45968563 H 22.07139300 35.87918585 39.72828950 C 22.23481215 37.89754559 40.48314936 C 21.35043282 38.80055041 41.08308607 H 20.29142070 38.76784549 40.82300064 C 21.80838998 39.73921323 42.00962311 H 21.10497416 40.43400725 42.46859707 C 23.16122237 39.78762474 42.34554224 H 23.52122894 40.52010942 43.06764620 C 24.05181170 38.88988007 41.75235401 H 25.11012287 38.91884990 42.01195276 C 23.59232731 37.95240526 40.82855326 H 24.29464837 37.25527967 40.36958483 NAME = C13H10BrN3O2:GW5000.v0 # Number of atoms: 29 # Common name: Unknown # InChI=1S/C13H10BrN3O2/c14-11-9-6-7-10(11)17-13(19)15(12(18)16(9)17)8-4-2-1-3-5-8/h1-7,9-11H/t9-,10+,11+ # SMILES : Br[C@@H]1[C@@H]2C=C[C@H]1n1n2c(=O)n(c1=O)c1ccccc1 # Smarts: Unknown # Reference code: NEGKIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 36.22260107 31.92749873 38.86911487 N 38.57279558 31.67119512 38.83455377 N 39.01797465 33.01604366 37.09814534 N 37.58987908 32.91961033 37.25386557 C 37.31947289 32.15292986 38.40222463 C 39.62860972 32.31083775 38.15108957 C 39.29752558 34.48440680 36.88084009 C 38.94543774 35.17142796 38.18466193 C 37.61060699 35.08249516 38.33039898 C 37.07933749 34.33617326 37.12379614 C 38.05557891 34.76870847 36.00905935 H 40.30994190 29.66342770 38.81530555 H 40.28581679 34.62870561 36.44324134 H 39.67444889 35.52443835 38.90820469 H 37.01464456 35.34920152 39.19836988 H 36.00985797 34.34226204 36.91121273 H 37.99926014 34.14332019 35.11432615 C 38.76185335 30.72398050 39.88216582 C 39.71642068 29.71398645 39.72554615 C 39.90694910 28.78728749 40.74804997 C 39.14445827 28.85673812 41.91535751 C 38.19074881 29.86492671 42.06001388 C 37.99822994 30.80687149 41.05041038 H 40.65411927 28.00355707 40.62697034 H 39.29384032 28.12654765 42.71018308 H 37.59130886 29.92576461 42.96788188 H 37.25372947 31.59152359 41.15791021 O 40.81865223 32.24638671 38.37643466 NAME = C16H17NO2(3):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H17NO2/c1-3-19-15-9-6-13(16(18)10-15)11-17-14-7-4-12(2)5-8-14/h4-11,18H,3H2,1-2H3/b17-11+ # SMILES : CCOc1ccc(c(c1)O)/C=N/c1ccc(cc1)C # Smarts: Unknown # Reference code: DASPAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.18296809 35.17910801 16.91991138 C 22.64503785 34.23858708 13.52375673 H 20.63474015 35.51205716 14.87240199 H 20.32802383 35.71999798 17.32535773 H 21.89329791 33.56260420 13.08889166 H 22.53578524 35.20797310 13.01773815 H 22.65449919 32.88740335 19.72239331 H 22.86309266 32.11467785 21.98297226 H 23.96607287 33.51445373 17.96120019 H 24.26452105 33.30130571 15.52426362 H 22.59223535 32.39479907 24.41518371 H 21.35006081 32.72646022 26.32453550 O 21.08887124 36.22796358 21.15741721 N 21.86243431 34.75204842 19.18833440 C 22.22025209 33.84654603 20.05102444 C 22.04790713 34.03697799 21.46284333 C 22.43128446 33.03760153 22.37464455 C 21.32492185 35.40359921 23.35677284 C 21.47901958 35.24604351 21.97992307 C 22.09338845 34.59313778 17.81589380 C 23.20986796 33.92139118 17.28957891 C 23.38248754 33.81479192 15.91123689 C 22.46238336 34.36887995 15.01221849 H 21.28554175 35.89333903 20.21157114 H 23.63482745 33.83704454 13.27421406 O 21.52394149 34.65337800 25.55313994 C 22.28098659 33.18985964 23.74353526 C 21.72094555 34.38946855 24.23345824 C 21.90222040 33.66111341 26.52000307 C 21.57182500 34.21148670 27.89184454 H 20.89286832 36.32141212 23.75090024 H 22.98062827 33.44848870 26.42747960 H 21.84732073 33.48064420 28.66345940 H 20.49841298 34.42032676 27.98174159 H 22.12279905 35.14067851 28.08405850 NAME = C14H12N2S2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12N2S2/c15-10-5-1-3-7-12(10)17-9-14-16-11-6-2-4-8-13(11)18-14/h1-8H,9,15H2 # SMILES : Nc1ccccc1SCc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: DAVPOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 22.00426771 57.13180464 37.33813808 C 26.86628341 54.79828751 38.91536348 H 27.17126520 54.79050304 37.86978903 C 25.79167175 55.60712859 39.31459004 C 24.12098351 57.05657750 39.14707373 S 24.04808328 56.69571016 40.86625317 C 25.39157978 55.61317767 40.67880153 C 26.04629110 54.83279001 41.63576597 H 25.73594128 54.84164775 42.67953831 C 27.10947993 54.03955037 41.21489163 H 27.63463680 53.42120885 41.94210661 C 27.51426288 54.02292470 39.86808601 H 28.34923380 53.38998517 39.56932516 N 24.49275592 56.85244470 35.48942137 C 23.14049099 57.99483358 38.53024853 H 22.52721106 58.48361321 39.29608978 H 23.66273839 58.77055034 37.95736835 C 22.33419281 57.96360876 35.80850642 C 23.51620955 57.71143114 35.05696657 C 23.64311959 58.35757651 33.80627872 H 24.54253523 58.17672933 33.21434481 C 22.65158289 59.19600114 33.31748500 H 22.78789154 59.67023036 32.34508219 C 21.48945132 59.43724748 34.05874524 H 20.71029086 60.09567127 33.67822521 C 21.34934687 58.82218093 35.29896700 H 20.45836371 58.99164925 35.90329351 H 24.57263478 56.60392258 36.47782859 H 25.37107814 56.87318589 34.98747732 NAME = C22H24O3P2:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C22H24O3P2/c1-3-24-27(23,25-4-2)22-18-12-11-17-21(22)26(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-18H,3-4H2,1-2H3 # SMILES : CCOP(=O)(c1ccccc1P(c1ccccc1)c1ccccc1)OCC # Smarts: Unknown # Reference code: LITDEX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 49.06926058 56.72667828 48.11968732 C 48.44166418 55.03051362 48.54696303 C 49.33035540 53.93529044 48.66995406 C 48.83749640 52.66549985 49.00292132 H 49.54962300 51.84615411 49.09812289 C 47.47352220 52.45655441 49.19845486 H 47.10472727 51.46234702 49.44988903 C 46.59071205 53.52617461 49.06283145 H 45.52037501 53.37913404 49.21058604 C 47.07298103 54.79550540 48.74195099 H 46.37038185 55.62218633 48.64446899 H 51.04426932 55.00014065 51.24013518 H 47.85532094 56.64155775 45.55190918 C 48.86610050 56.88970860 50.98979358 H 48.39989585 55.90489484 50.98188127 C 47.52663851 57.52136365 47.49812497 C 46.69350276 58.36113607 48.25082594 H 46.92653988 58.56289646 49.29600022 C 45.56209451 58.93973253 47.67135500 H 44.92477416 59.59243062 48.26876720 C 45.24212777 58.67994160 46.33823058 H 44.35712575 59.13071945 45.88921068 C 46.06609992 57.84446685 45.57941965 H 45.82646360 57.64070526 44.53554490 C 47.20470750 57.28083335 46.15175143 C 49.24223374 57.49457441 49.78331018 C 50.03272601 59.42507235 51.03670770 H 50.48915240 60.41504044 51.04840377 C 49.83799313 58.76626543 49.82405436 H 50.15219424 59.24010364 48.89242708 C 49.08374355 57.53954417 52.20711062 H 48.79260265 57.05150077 53.13777672 C 49.66177901 58.80904903 52.23503670 H 49.82738991 59.31557460 53.18574623 O 51.81864518 52.75238022 48.77588834 O 51.24244089 54.54746021 46.93884429 O 51.66024378 55.30041648 49.27258518 C 52.50468227 55.03883314 46.41407965 H 53.28946714 54.29457075 46.61579414 H 52.75694285 55.96970486 46.94210127 C 52.32834363 55.27468111 44.92964369 H 53.26225473 55.66234434 44.50039863 H 51.53302837 56.00845166 44.74656761 H 52.07057584 54.34254698 44.41128051 C 51.98306133 55.13479270 50.68076615 H 52.59020787 54.22618841 50.79487774 C 52.71689342 56.37284572 51.14635957 H 53.65257837 56.50540727 50.58778531 H 52.96369852 56.27627908 52.21244718 H 52.09936354 57.26913894 51.01712160 NAME = C8H8AsClS2:GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H8AsClS2/c10-9-11-5-7-3-1-2-4-8(7)6-12-9/h1-4H,5-6H2 # SMILES : Cl[As]1SCc2c(CS1)cccc2 # Smarts: Unknown # Reference code: NEJQID # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 105, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 19.44127158 19.12676664 19.44423070 S 19.44127158 15.52638336 19.44423070 C 20.93815768 18.83954513 18.39780448 C 20.93815768 15.81360487 18.39780448 H 21.26105435 19.85525215 18.13725281 H 21.26105435 14.79789785 18.13725281 H 21.71117235 18.41192951 19.04945537 H 21.71117235 16.24122049 19.04945537 C 20.68466122 18.03253621 17.15853405 C 20.68466122 16.62061379 17.15853405 C 20.43605292 18.70952621 15.95759753 C 20.43605292 15.94362379 15.95759753 H 20.43755349 19.80073480 15.95958500 H 20.43755349 14.85241520 15.95958500 C 20.18621017 18.02366823 14.77085301 C 20.18621017 16.62948177 14.77085301 H 19.99541843 18.57632051 13.85132574 H 19.99541843 16.07682949 13.85132574 Cl 21.33470568 17.32657500 21.66948895 NAME = C10H13N3O8:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C10H13N3O8/c1-5-6(11(16)17)9(3,13(20)21)10(4,15)7(14)8(5,2)12(18)19/h15H,1-4H3/t8-,9+,10-/m0/s1 # SMILES : O=N(=O)C1=C(C)[C@](C)(N(=O)=O)C(=O)[C@]([C@]1(C)N(=O)=O)(C)O # Smarts: Unknown # Reference code: DAVXON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.62369321 36.74744520 29.36822228 C 34.18042411 35.34233606 27.64867483 N 31.74320917 34.79792101 27.87328463 O 34.32777450 34.67205261 26.64737311 O 31.36872016 34.55507901 26.73819853 H 36.16512588 34.39472474 27.33956670 C 32.82149896 35.95590136 28.04197691 C 32.75361228 36.42140268 29.47757991 C 33.80119591 36.23512133 30.30145317 C 35.12273829 35.59368888 29.98928187 C 35.41728736 35.75429002 28.46751426 C 36.27865084 36.05617110 30.86247805 N 33.66884243 36.69591891 31.70783779 N 34.94847836 34.01630552 30.19307228 O 31.37384948 34.24408428 28.89985377 O 33.58655361 35.81582425 32.56108020 O 35.59415876 33.46804169 31.06367266 O 34.15901611 33.47889839 29.42230240 O 36.49090188 34.91807644 28.10396874 H 36.14203186 35.72946732 31.89770303 H 37.21595325 35.63084571 30.48965343 C 32.46944447 37.04927628 27.02332880 H 35.80529857 37.33420989 27.03418846 H 33.16551411 37.89049891 27.12032329 H 32.54021151 36.63725447 26.01205013 H 31.45147437 37.42222878 27.18161787 C 31.49705763 37.12502597 29.91107721 C 35.78475688 37.21610626 28.12426467 O 33.67317329 37.90849551 31.91459790 H 36.35049734 37.15012406 30.84678550 H 31.57585617 38.20518059 29.71863951 H 35.09536522 37.95099081 28.55625154 H 36.79470819 37.41206857 28.50055391 NAME = C6H6N2O4S:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C6H6N2O4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H,(H2,7,11,12) # SMILES : O=N(=O)c1ccccc1S(=O)(=O)N # Smarts: Unknown # Reference code: TIBPAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 88, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 28.38590709 28.79187482 28.59253523 O 33.01346605 25.69268031 29.16989616 O 30.69436604 25.86532592 28.17422474 N 29.13799640 28.21130264 29.36566791 C 30.52283093 28.73027522 29.47570215 O 28.81571883 27.27228878 30.10069447 N 31.01996085 25.40163226 30.60914149 H 30.08735729 25.75615963 30.83229715 H 31.67203204 25.43837801 31.39094583 C 31.65232026 27.89841029 29.51579653 C 32.90629133 28.49675101 29.65789460 H 33.78466802 27.85386696 29.64519763 C 30.63920007 30.11519524 29.56653381 H 29.73835223 30.72307116 29.50888650 C 31.89592183 30.69146030 29.73524871 H 31.98494164 31.77339000 29.82182712 C 33.02922771 29.88088299 29.78149138 H 34.01744869 30.32401222 29.89794836 NAME = C11H14N4O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ccnc2N # Smarts: Unknown # Reference code: DAZADN10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 67, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 36.91355186 48.31481393 36.18829549 C 35.77866181 47.48806906 36.22578643 C 35.48022253 46.68880737 35.09674653 C 35.82199403 48.47339975 38.11645792 H 37.95437559 47.49042993 33.10878070 H 34.31265950 45.20543278 34.33955675 H 33.89054198 45.71804958 35.94489649 H 35.60465240 48.80399231 39.12818932 N 36.27372172 46.71436371 34.01865315 N 34.36092839 45.90570592 35.06874587 N 35.11711851 47.59952056 37.43676852 H 37.28568812 48.31032539 40.85422990 O 37.07054463 49.02857981 41.47183976 H 36.21553469 50.94793442 39.93726506 O 37.11814977 52.75571511 40.11180791 C 37.88349334 49.94837933 37.85541586 C 37.74545500 48.36053646 35.06070418 H 38.63669791 48.97975009 34.98155375 H 38.65439469 50.00578560 37.07273772 N 36.92789487 48.94624512 37.42198177 O 38.48153213 49.55266939 39.08961807 H 39.10933792 49.42324200 41.72403556 C 37.26804474 51.35260270 38.07780882 C 37.14355299 51.43901242 39.61054092 H 37.69530394 53.27650756 39.52238775 H 36.30560646 51.45689087 37.55932494 H 37.97299985 52.65668843 36.77715153 O 38.17979581 52.38568381 37.68291693 C 38.34392246 50.59455985 40.07944651 C 38.17196409 49.93136298 41.43943159 H 39.25150025 51.22664913 40.09470292 H 37.96961446 50.71161797 42.18631267 NAME = C16H14N2O(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3 # SMILES : O=C1CN=C(c2c(N1C)cccc2)c1ccccc1 # Smarts: Unknown # Reference code: DCDAZP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.43862116 19.45113907 26.24803918 C 30.12551946 18.96284116 26.12127868 C 29.03731677 19.82633972 26.11554294 C 29.23291901 21.20451096 26.23871679 C 30.52272731 21.69519901 26.39415989 C 31.64241309 20.84421186 26.40879395 C 32.99643700 21.42250242 26.58582881 C 32.31796094 17.22028733 26.88483456 H 29.96242326 17.89271214 26.00796538 H 28.03199785 19.42098631 26.00269487 H 28.38508766 21.88794587 26.21984909 H 32.94313694 20.26442353 24.22666213 H 31.86663877 16.49257831 26.19326970 H 31.68155370 17.32848059 27.76922941 H 33.30208251 16.83788615 27.17185756 H 31.66280570 21.73641810 28.95809986 C 33.19850274 22.46817336 27.62361582 H 30.68654727 22.76595457 26.51141570 C 32.67322695 23.45026239 29.78364349 C 32.43564285 22.48866434 28.80201114 H 32.08094577 23.44651797 30.69866509 O 34.50082174 17.80112740 25.40863094 N 34.02006199 21.07821014 25.87832049 C 33.82939344 20.06390694 24.85889010 C 33.67283292 18.69362871 25.51140233 H 34.71835481 20.01359534 24.22345685 C 34.20330299 23.43362914 27.45028108 H 34.79800072 23.40468398 26.53855431 H 35.20903227 25.14821824 28.27480061 C 34.43219163 24.39863264 28.42638325 C 33.66813920 24.41074719 29.59714260 H 33.84903150 25.16670548 30.36131532 NAME = C17H14N2O2(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,18H,1H3 # SMILES : Cc1[nH]n(c(=O)c1C(=O)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DEBFAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.87881665 20.42095284 20.86796715 C 23.98123287 21.19098651 20.12555791 C 24.44487890 21.98088012 19.06860159 C 25.80034162 21.99789262 18.75354933 H 24.51571413 19.78837009 21.67804331 H 22.91806480 21.17102908 20.36551858 H 23.74320026 22.57895005 18.48716219 H 26.18025555 22.58734883 17.91945822 H 34.76699029 17.66113092 20.61785378 O 30.73012200 19.50181226 19.02641652 O 28.49342381 21.47951460 17.95979636 N 31.12180530 20.36014505 21.17674975 N 30.49699873 21.31961326 21.96788404 C 29.27643918 21.62087509 21.40612715 C 29.17952272 21.02641812 20.17089053 C 30.37854656 20.20032853 19.96258394 C 28.35010870 22.51316030 22.16092163 C 28.15998929 21.26791951 19.12010219 C 32.46733859 20.02857785 21.42443194 C 33.25052852 20.81663184 22.28266175 C 34.56983891 20.45215340 22.54751736 C 35.12509024 19.31830928 21.95483755 C 34.34385978 18.54697606 21.09116721 C 33.01939488 18.88417047 20.82561998 C 26.71208910 21.24621157 19.50988128 H 27.69699575 23.06718993 21.47947801 H 28.91363699 23.23414415 22.76718011 H 32.84220425 21.72826495 22.71582891 H 36.15811239 19.04032865 22.16008663 H 32.41166400 18.28902696 20.15028441 H 26.94308791 19.84811119 21.13803152 H 30.55905774 21.14882530 22.97178358 H 27.69853036 21.93307991 22.83104458 H 35.16936913 21.07276010 23.21340319 NAME = C18H15FSi:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C18H15FSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H # SMILES : F[Si](c1ccccc1)(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DEDMOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.07895350 22.08081066 23.53743120 C 12.69892929 21.84931240 23.68471828 H 11.98178507 22.54591390 23.24666346 C 12.22920281 20.73609173 24.38101201 C 13.13365246 19.83566342 24.94946650 C 14.50608691 20.05051318 24.81610269 H 15.21435830 19.34816725 25.25641181 C 14.97324658 21.16364189 24.11435635 H 16.04852725 21.31799113 24.01047731 C 16.92905990 22.56156872 21.23007498 H 16.19412814 21.96082927 20.69118479 C 18.28227945 22.41695652 20.92570719 H 18.59508501 21.71062313 20.15624571 H 20.29438217 23.06391656 21.37098591 H 12.76724021 18.96573340 25.49510001 Si 14.68595905 23.60934187 22.64397665 F 13.85892477 23.72045798 21.24486233 C 14.33448119 25.16003494 23.63143288 C 14.44060303 26.42426558 23.02300528 H 14.69630528 26.49752421 21.96437148 C 14.21877938 27.59183408 23.75256663 H 14.30064881 28.56316616 23.26405715 C 13.89265902 27.51592501 25.10896434 C 14.00436164 25.10347117 24.99584108 C 16.50249632 23.47142039 22.21489454 C 19.23604255 23.17689040 21.60741511 C 18.83184661 24.08217051 22.58958525 H 19.57368617 24.67848010 23.12147231 C 17.47576727 24.22812121 22.88866220 H 17.17066464 24.94421915 23.65349803 H 13.72019932 28.42822826 25.68054727 C 13.78625974 26.27086813 25.73024306 H 13.52987218 26.20823080 26.78814690 H 13.91171323 24.13516224 25.49040677 NAME = C16H10N2OS(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C16H10N2OS/c19-13-6-3-4-10-8-9-12(17-15(10)13)16-18-11-5-1-2-7-14(11)20-16/h1-9,19H # SMILES : Oc1cccc2c1nc(cc2)c1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: DEFXAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.27404096 43.75846420 51.08305662 H 43.86328888 43.48024099 52.05121686 C 43.83052511 43.19718764 49.90939950 H 43.04066568 42.44454364 49.92023620 C 44.39744242 43.59267719 48.67045842 C 44.01900622 43.08297646 47.40688867 H 43.23564989 42.32790778 47.34332614 C 44.64769854 43.54887658 46.26624307 H 44.35486176 43.15495352 45.29297678 C 45.66509341 44.52592635 46.31862639 H 46.14745377 44.87922489 45.40857668 C 46.05601284 45.04259688 47.54039006 C 45.42603612 44.58238969 48.73908633 N 45.86102868 45.13341993 49.89478564 O 47.02343608 45.97850930 47.64831304 H 47.08878964 46.15468751 48.61596279 C 47.01313276 46.70474038 53.89950722 C 46.54021073 46.57751237 56.63447576 H 46.37128095 46.54388445 57.71031420 C 45.79136902 45.76371593 55.79551523 H 45.03220465 45.08528889 56.18232990 C 46.02209182 45.81989707 54.41132405 C 45.79933092 45.35349398 52.26431798 N 45.35980912 45.07589240 53.46259343 S 47.07975443 46.56378401 52.17109321 C 47.76449786 47.52212121 54.74889036 H 48.52234262 48.19856794 54.35613567 C 47.51707877 47.44809290 56.11661222 H 48.09120332 48.07635992 56.79706268 NAME = C12H11NO2:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C12H11NO2/c1-11(7-14)6-12(11)8-4-2-3-5-9(8)13-10(12)15/h2-5,7H,6H2,1H3,(H,13,15)/t11-,12-/m0/s1 # SMILES : O=C[C@]1(C)C[C@@]21C(=O)Nc1c2cccc1 # Smarts: Unknown # Reference code: NEMJUM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 34.90821611 34.40779572 33.37685892 C 34.02959718 36.55866854 31.70845036 H 33.21011774 35.84053772 31.69460235 C 35.21088487 36.28951324 32.38856488 C 34.96166434 38.71939727 31.09545036 H 34.85148953 39.67980267 30.59395934 C 33.92093843 37.79025526 31.05280829 H 33.00535150 38.02783675 30.51213228 O 40.44617490 34.90316057 32.11666240 C 36.77125658 35.29429682 33.77250062 C 37.36883820 36.58219000 33.22411693 C 38.87776963 36.59041951 32.73946290 C 39.64227139 35.31651344 32.93177273 H 39.44778270 34.77424956 33.88169167 O 37.22902130 34.52058026 34.59963564 H 38.70416770 36.83722558 34.95205782 C 36.28647140 37.20232632 32.42003210 C 36.14791068 38.43034888 31.78255503 H 36.94309085 39.17320823 31.81871789 C 38.43578117 37.29352955 33.99778819 H 38.42368257 38.38257945 33.98259507 C 39.24392285 37.36135640 31.49350815 H 38.79132792 36.91936743 30.59699470 H 38.94406812 38.41224876 31.55057232 H 40.33213683 37.31869968 31.36335992 NAME = C16H15N5O2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H15N5O2/c1-2-23-16(22)14(15-18-9-10-19-15)21-20-12-7-3-5-11-6-4-8-17-13(11)12/h3-10,20H,2H2,1H3,(H,18,19)/b21-14+ # SMILES : CCOC(=O)/C(=N/Nc1cccc2c1nccc2)/c1ncc[nH]1 # Smarts: Unknown # Reference code: DEHFED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.15400602 35.68459113 33.33425818 C 20.95789102 36.35230149 34.52750945 H 19.96636929 36.70066034 34.81814460 H 20.97354924 37.62854007 36.95462666 C 25.38682933 32.45253192 28.76453226 H 26.16457038 31.68107543 28.82764475 H 24.40856200 31.97345306 28.63604621 C 25.67316881 33.43872663 27.64550594 H 26.66122389 33.89879279 27.76828504 H 25.65848414 32.91568012 26.67920701 H 24.91464094 34.23136398 27.61778019 O 25.27966134 33.12315464 30.04698190 O 27.51784647 32.86840696 30.33178388 N 25.02719543 34.38565537 32.31713023 N 28.68436252 33.79825559 32.55179480 H 28.88093792 33.30364065 31.68071305 N 27.40527780 34.83331877 34.04900075 C 26.42859815 33.28117010 30.73558210 C 26.25108503 33.99121137 32.02207241 C 27.41521100 34.20755784 32.86226424 C 29.51072782 34.17679835 33.57600033 H 30.57300551 33.96736399 33.56902626 C 28.69959526 34.81579152 34.49260816 H 28.97994173 35.26007369 35.44108737 C 22.42823573 35.22966021 32.94747581 H 22.57463947 34.70407567 32.00627440 N 24.80876331 35.02424429 33.44759154 H 25.59771091 35.21576342 34.10509372 N 24.46468935 36.32590612 35.78764768 C 23.52654576 35.44631379 33.76876752 C 22.05750893 36.58945635 35.38825389 C 21.94936201 37.26460288 36.62875561 C 23.07176498 37.45216875 37.40411377 H 23.01836762 37.96775703 38.36239281 C 24.31269852 36.96121147 36.93631911 H 25.21651038 37.09925694 37.53582662 C 23.36357541 36.13527491 35.01461416 NAME = C14H18P2:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H18P2/c1-14(2,3)16-11-9-15(10-12-16)13-7-5-4-6-8-13/h4-12H,1-3H3/t15-,16+ # SMILES : CC(P1C=CP(C=C1)c1ccccc1)(C)C # Smarts: Unknown # Reference code: DEJCEA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.06414308 23.69315713 20.24023836 C 9.56069776 21.45226212 19.41951366 C 9.71446759 20.42657795 18.47876785 C 9.44036280 19.10080164 18.82448169 C 9.01034373 18.79231323 20.11515547 C 8.85421187 19.81043291 21.06070935 C 9.12744473 21.13291895 20.71555812 H 7.50338169 23.59209026 19.00940338 H 11.92456091 23.02964339 20.36737736 H 10.05134994 20.67200012 17.47047666 H 9.56314014 18.30958198 18.08459027 H 8.79629588 17.75849176 20.38689319 H 8.51816162 19.57064497 22.07005592 H 9.00564775 21.92800914 21.45305007 P 9.70089638 26.09433015 20.88425048 C 8.32638059 25.13936274 20.18148350 C 8.41489854 24.03015463 19.42646788 C 10.97143987 24.80262353 20.99437924 C 9.16503155 26.29681643 22.71088650 C 10.34171789 26.95365179 23.45190834 C 7.96726230 27.26142694 22.72069854 C 8.78977516 24.96448607 23.36938761 H 7.33763187 25.57796071 20.34464630 H 10.66180324 27.88265548 22.95984828 H 8.20140869 28.20233778 22.20358288 H 7.07697287 26.82502156 22.24824242 H 7.69627273 27.50645948 23.75938288 H 7.95258868 24.47854054 22.85034597 H 9.63320202 24.26083946 23.36702499 H 10.03933395 27.20445154 24.48050514 H 8.48892005 25.12766850 24.41680114 H 11.77352954 25.01312932 21.70777919 H 11.21249454 26.28817172 23.52366755 NAME = C12H13N3O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H13N3O2/c1-2-17-12(16)9-15-8-11(13-14-15)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3 # SMILES : CCOC(=O)Cn1nnc(c1)c1ccccc1 # Smarts: Unknown # Reference code: DELYUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.80481768 17.59831641 27.19167661 C 29.08448584 19.76821766 23.87271770 H 29.65624486 20.70203499 23.93754882 H 29.23292794 19.31629179 22.88535343 C 27.61493244 19.98790463 24.17713111 H 27.18044400 20.65754670 23.42238989 H 27.06023584 19.04126928 24.15205984 O 30.20603647 20.46683461 26.25758867 O 29.67683834 18.80107731 24.79220777 N 31.54351952 18.55270267 27.87879353 C 31.91289815 20.92874739 31.53933468 H 30.93411137 21.11485759 31.09618511 C 32.25265003 21.56322029 32.73205590 H 31.53564763 22.22982510 33.21147176 H 33.77264765 21.85020807 34.24121784 C 31.27660880 19.31669964 28.96568022 H 30.29828053 19.74255044 29.14314244 C 30.68130400 18.13744590 26.80078793 C 30.17985437 19.29881735 25.94209198 H 27.47947899 20.45513432 25.16028494 N 33.40422134 18.66133009 28.93873404 N 32.84802303 18.16174837 27.87376892 C 33.50697855 21.35242012 33.30880848 C 34.41838793 20.50145670 32.67949171 H 35.40060717 20.33211015 33.12113638 C 34.08137460 19.86343490 31.48829434 H 34.78761031 19.19867151 30.99341056 C 32.82097072 20.06717955 30.90158850 C 32.48011524 19.38724660 29.65138880 NAME = C9H19NO(3):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C9H19NO/c1-8(2)4-7(10)5-9(3,11)6-8/h7,11H,4-6,10H2,1-3H3/t7-,9-/m0/s1 # SMILES : N[C@H]1CC(C)(C)C[C@@](C1)(C)O # Smarts: Unknown # Reference code: DENBIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 64, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.86305899 18.38247310 21.73278453 C 9.00559587 19.95679816 22.45014542 C 9.82028675 18.19895782 24.00620824 H 10.89303176 19.92174339 20.22482196 H 10.07675168 17.80560584 21.22367609 H 8.62512715 20.59912734 23.25684731 H 9.18561929 20.59597139 21.57843714 H 8.20664012 19.25299507 22.17689876 H 9.37765711 18.73012707 24.86150590 H 9.06744497 17.49398162 23.62516716 H 10.69091542 21.96432234 21.29662588 N 12.09233543 18.35689248 19.62167315 H 12.58198671 18.90697816 18.91395193 C 11.60950168 19.23133830 20.70060390 C 12.70747968 20.05850550 21.39302521 C 12.19609087 20.95592683 22.53637328 C 11.34297973 20.11378594 23.50894216 O 13.32179293 21.50200259 23.26695108 H 13.24680976 20.67790546 20.65968326 H 13.44732994 19.35254245 21.81365011 H 10.89579949 20.78025704 24.26246760 H 12.05090267 19.46643130 24.05757433 H 11.57551049 17.64197432 22.14110343 H 10.67293708 17.61311150 24.37842227 H 12.77815137 17.69463344 19.99238270 H 13.79132232 20.75761134 23.67731333 C 11.48968131 22.20465513 22.00580655 H 12.22382338 22.83951873 21.49331556 H 11.05559113 22.78093203 22.83256072 NAME = C18H18O2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ # SMILES : C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O # Smarts: Unknown # Reference code: DENSOL01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.24778858 32.02476456 34.81093647 H 26.64339137 31.49568824 32.79797060 H 25.55806134 31.48105961 37.13336451 C 27.30646809 31.90804899 38.21085841 C 26.09407282 31.32098324 38.07188240 C 25.40307515 30.46511157 39.08241730 H 25.98624236 30.34385637 40.00232489 H 24.42282273 30.89069341 39.35053665 H 25.19646078 29.46383390 38.67161869 O 24.95084241 33.38006123 32.32377196 C 26.20979063 33.98137570 35.74130940 C 25.48076614 34.15871817 34.56560039 C 25.63835201 33.26020278 33.50558069 C 27.10720096 32.91616319 35.88450223 H 24.37714977 34.16081683 32.37661537 H 26.08296520 34.68438013 36.56493189 H 24.78849199 34.99866464 34.47192101 H 27.26115704 33.45862293 40.44592763 H 27.94004296 31.18777707 34.90607237 O 30.25035760 31.26633879 43.02822803 C 28.99140937 30.66502431 39.61069060 C 29.72043387 30.48768184 40.78639960 C 29.56284799 31.38619723 41.84641931 C 28.09399904 31.73023681 39.46749777 H 30.82405023 30.48558318 42.97538464 H 29.11823480 29.96201987 38.78706811 H 30.41270802 29.64773537 40.88007899 C 27.89473191 32.73835100 37.14114159 C 29.10712718 33.32541675 37.28011760 C 29.79812485 34.18128842 36.26958270 H 29.21495763 34.30254362 35.34967511 H 30.77837726 33.75570658 36.00146335 H 30.00473922 35.18256609 36.68038131 C 28.67390272 32.45805232 41.72137034 C 27.95341141 32.62163544 40.54106353 H 28.55780863 33.15071177 42.55402940 H 29.64313866 33.16534038 38.21863549 NAME = C13H12O2(2):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C13H12O2/c1-2-5-11-9-13-12(8-10(11)4-1)14-6-3-7-15-13/h1-2,4-5,8-9H,3,6-7H2 # SMILES : C1COc2c(OC1)cc1c(c2)cccc1 # Smarts: Unknown # Reference code: NENTUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.93735979 18.36258786 25.38150220 H 30.53633149 17.96717266 24.55976507 H 29.75680738 16.47075664 26.37183998 C 28.72759325 18.04535937 27.45691825 H 28.39097787 17.37830770 28.25049249 O 30.28138779 22.76844699 23.41989784 O 28.67345904 23.83514622 25.62783178 C 28.83002082 20.26670268 26.47136049 C 29.61619725 19.74470026 25.39079655 C 30.03784821 20.62911155 24.37045054 C 29.72379213 21.97310161 24.39355722 C 28.93815768 22.49447366 25.47278658 C 28.50858156 21.64427222 26.47182675 C 29.39037110 23.58067257 22.63726467 C 28.89834798 24.82018017 23.36858946 C 27.99596378 24.50538941 24.55175783 H 30.64729765 20.26143797 23.54437097 H 28.33268954 25.44326950 22.65563083 H 27.12993149 23.89707991 24.23462643 H 27.61588796 25.43084041 25.00319517 H 28.54066533 22.96167627 22.29744303 H 29.75981010 25.41344695 23.70950249 H 29.98113961 23.86241918 21.75617507 C 28.39970594 19.38388213 27.49554441 H 27.92317568 22.06976618 27.28747523 H 27.80313720 19.78272874 28.31737597 NAME = C18H14N2O3S2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H14N2O3S2/c21-20(22)17-13-7-8-14-18(17)24-19-25(23,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H # SMILES : O=N(=O)c1ccccc1S[N]S(c1ccccc1)(c1ccccc1)[O] # Smarts: Unknown # Reference code: DETGUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.71900682 50.34875771 58.03143467 H 44.96534284 50.15638363 56.00914080 O 44.59974196 51.69590807 59.52396877 C 46.73942584 52.28686150 58.02749860 C 45.72846395 51.41608508 57.55841081 C 45.78080321 50.81751246 56.29446346 C 46.85193399 51.07921235 55.45857002 C 47.86662521 51.94343704 55.89979738 C 47.81586030 52.53494703 57.15273430 H 46.90448839 50.61949053 54.47314285 H 48.71609535 52.15800100 55.25110130 H 48.60840321 53.20267574 57.47890957 S 46.63131472 53.04017858 59.61304059 S 49.27824337 53.50287502 60.36989740 N 48.03370283 54.05236122 59.60687919 O 50.13453330 52.44185164 59.83544102 C 48.84798309 53.00732679 62.05108295 C 48.00096158 53.81166751 62.81768057 C 47.67110351 53.40602813 64.10865509 C 48.18006302 52.20830073 64.61876083 C 49.02105968 51.41242180 63.83983195 C 49.36382919 51.81099554 62.54693182 C 50.25755395 54.97893431 60.59942202 C 49.67844143 56.24802559 60.54568931 C 50.48894314 57.36431913 60.75025592 C 51.62010798 54.80453614 60.85081683 H 47.59777851 54.73621086 62.40613697 H 47.00849715 54.02221535 64.71548345 H 47.91437036 51.89288459 65.62744361 H 49.41040046 50.47512187 64.23620600 H 50.01207813 51.20608040 61.91546347 H 48.61762388 56.34370560 60.32420188 H 50.05285871 58.36170834 60.70269438 C 51.85235414 57.20617894 61.00942639 C 52.41696148 55.92958462 61.05743391 H 52.47946761 58.08296776 61.16956311 H 53.48228073 55.80798100 61.25055911 H 52.04342353 53.80136586 60.86680403 NAME = C17H15FO2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H15FO2/c1-20-15(19)16(13-8-4-2-5-9-13)12-17(16,18)14-10-6-3-7-11-14/h2-11H,12H2,1H3/t16-,17-/m1/s1 # SMILES : COC(=O)[C@@]1(C[C@@]1(F)c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DETLAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.08547180 29.47206736 30.99102445 H 32.23070552 30.13535680 31.10917271 H 32.28072839 30.16738317 33.68936813 C 33.65692393 32.45794904 30.34696243 H 32.74560753 32.22804795 30.89699886 C 33.91176442 33.77822815 29.98166031 H 33.19318672 34.55500418 30.24231862 C 34.25786581 30.68250828 33.00001980 C 33.13900794 30.82595289 33.82943907 C 33.11394565 31.79835349 34.83018107 H 32.23586940 31.89597032 35.46871138 C 34.20996379 32.64257550 35.01060091 H 34.19084652 33.40668982 35.78760261 F 35.08907624 29.14487811 29.66272746 C 34.35446336 30.02897308 30.44319238 O 34.54420969 27.21626488 32.02451929 O 36.14818138 28.56962276 32.88126699 C 34.26078482 29.62483486 31.93590418 C 34.96477019 28.32731652 32.27129777 C 36.89822546 27.39347572 33.24431346 H 37.14780421 26.80616976 32.35214704 H 36.32110997 26.76700621 33.93553634 H 37.80501267 27.76625149 33.72827677 C 34.56753123 31.44112043 30.02630889 C 35.73622001 31.77714883 29.32731402 H 36.44593655 30.99402535 29.06791693 C 35.98574611 33.09821442 28.95910947 H 36.89718864 33.34066800 28.41259823 C 35.07694322 34.10523005 29.28688283 H 35.27379215 35.13809320 29.00045018 C 35.35598106 31.53181613 33.19229119 H 36.22887960 31.43166963 32.54885714 C 35.33088632 32.50509828 34.18860970 H 36.18880470 33.16441741 34.32031135 NAME = C18H11F:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C18H11F/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H # SMILES : Fc1cc2c(c3c1cccc3)ccc1c2cccc1 # Smarts: Unknown # Reference code: DEXWOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.50375132 34.84095318 31.30368227 H 19.27978498 34.18605874 31.69372034 C 21.15352196 34.90399861 29.96886244 H 21.01671474 34.23261020 30.81369663 C 17.26211220 34.82670686 31.91147157 H 17.08665309 34.16644509 32.76065606 C 22.37124150 34.93720727 29.35006270 H 23.18317544 34.30000643 29.70301986 H 19.29509239 38.09296515 27.15306486 C 24.10174704 36.66164060 26.52309787 H 25.07752781 36.67879268 26.03814711 C 21.82454564 37.47652866 26.66218440 H 21.04826449 38.13157206 26.27150458 C 23.06537334 37.49165475 26.05321806 H 23.24096589 38.15126824 25.20358796 F 16.97448556 38.15698595 28.18484213 C 22.61062232 35.79544351 28.23958497 C 20.26732679 36.59174773 28.43189106 C 18.77905728 35.68102617 30.19801018 C 19.18703686 37.41280958 27.99384127 C 23.87216478 35.82912465 27.59921789 H 24.66448558 35.18001195 27.97509637 C 20.06793425 35.72224974 29.53617823 C 17.98392220 37.36181190 28.62638983 C 17.71422548 36.51608737 29.73627988 C 16.22532673 35.65585840 31.44338859 C 21.55434954 36.63501016 27.76819440 C 16.45003151 36.49090872 30.36762306 H 15.66150394 37.13957260 29.99063609 NAME = C16H10N6:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H10N6/c1-3-7-13-11(5-1)17-9-15(19-13)21-22-16-10-18-12-6-2-4-8-14(12)20-16/h1-10H/b22-21+ # SMILES : c1ccc2c(c1)nc(cn2)[N][N]c1cnc2c(n1)cccc2 # Smarts: Unknown # Reference code: DEZKEY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 42, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 19.03305216 22.30028914 29.36718552 C 19.57259596 23.40869801 29.84413235 C 19.22130758 23.94749687 31.12500022 N 18.35574639 23.35735074 31.91764433 C 16.87357740 21.49953951 32.27220184 C 16.30337190 20.32808886 31.81541374 C 16.63522231 19.80928489 30.54031631 C 17.53802859 20.46259499 29.72941425 C 18.14325932 21.66563322 30.17282794 C 17.80190481 22.19211766 31.46400769 H 16.63023644 21.91816112 33.24819845 H 15.58791997 19.79358350 32.44012820 H 16.16983966 18.88398601 30.20148777 H 17.81147549 20.08581144 28.74442403 H 19.67304931 24.88305224 31.45657602 H 21.99140170 24.09294772 27.01700778 N 21.17618972 24.94349185 29.51046008 N 22.63139876 26.67571085 29.10639827 C 22.09185499 25.56730197 28.62945143 C 22.44314340 25.02850311 27.34858357 N 23.30870459 25.61864924 26.55593947 C 24.79087354 27.47646051 26.20138197 C 25.36107903 28.64791116 26.65817007 C 25.02922860 29.16671513 27.93326750 C 24.12642231 28.51340502 28.74416956 C 23.52119160 27.31036678 28.30075586 C 23.86254614 26.78388234 27.00957610 H 25.03421452 27.05783890 25.22538536 H 26.07653096 29.18241653 26.03345562 H 25.49461124 30.09201401 28.27209605 H 23.85297540 28.89018856 29.72915976 NAME = C15H17NOS(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H17NOS/c1-15(2)8-11-14(12(17)9-15)18(3)13-7-5-4-6-10(13)16-11/h4-7H,8-9H2,1-3H3 # SMILES : O=C1CC(C)(C)CC2=C1[S@@](C)[C]1C(=N2)C=CC=C1 # Smarts: Unknown # Reference code: DIBFAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.63940772 22.79157761 21.44789855 H 15.69392908 21.71228232 21.27638436 H 14.79309916 23.23881489 20.91420792 C 13.99687699 22.08461114 23.61134731 C 12.73531168 22.66209547 23.42802042 C 11.58825627 21.90026160 23.61708287 C 11.71902335 20.55579887 23.99480297 C 12.96994146 19.99433130 24.20005283 C 14.16161014 20.73796196 24.02986949 S 15.39506856 23.10305237 23.24060607 H 12.66149616 23.70931202 23.12926017 H 10.60519895 22.34504584 23.47137799 H 10.82695407 19.94624444 24.14044321 H 17.38665362 19.23689006 25.44760713 H 18.22036890 19.68039365 23.95444698 H 19.75296660 19.31084033 26.54978565 H 20.44134591 19.81740449 24.99139684 H 16.57577870 23.29336531 21.18152833 C 17.87909767 22.89965355 24.08196880 C 19.05888976 22.20584369 24.74236475 C 18.70048487 20.98756824 25.62004936 C 17.70879675 20.09445990 24.84178338 C 16.46480385 20.81394412 24.36939739 C 16.64513810 22.17170643 24.02082236 C 18.07449399 21.44765010 26.95027171 C 19.97428215 20.18264736 25.91745648 O 17.98766373 24.03112256 23.57417444 N 15.34848130 20.11007419 24.33838316 H 19.61527512 22.96521231 25.31145050 H 19.72951431 21.89023455 23.92407763 H 18.78608761 22.06143623 27.52020938 H 17.16681305 22.04515600 26.79440938 H 17.80279187 20.58275116 27.57141380 H 20.71477494 20.79952346 26.44660253 NAME = C14H15NOS:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H15NOS/c1-2-17-13-9-4-3-6-10(13)15-11-7-5-8-12(16)14(11)17/h3-4,6,9H,2,5,7-8H2,1H3 # SMILES : CC[S@@]1[C]2C(=O)CCCC2=Nc2c1cccc2 # Smarts: Unknown # Reference code: DIBFEZ10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.13289142 29.51792125 22.18995293 C 8.50371491 31.76454096 21.87572235 C 9.06006847 30.80959283 20.82936394 C 10.35453371 30.14792669 21.31308519 C 11.40153419 31.19663735 21.68610914 C 10.88957640 32.26753155 22.62881888 C 9.48734720 32.45628370 22.67338032 C 11.46809203 34.10391123 23.94532824 S 8.77672778 33.49479498 23.88162078 O 7.28414504 31.91181895 22.04848733 N 11.81744493 32.95355940 23.27526288 H 9.25097736 31.38579488 19.90739142 H 8.27572378 30.07862113 20.59633995 H 11.75922408 31.70846754 20.77544889 H 12.29153330 30.75104882 22.15009022 C 10.14868157 34.55444768 24.21190426 C 9.88151350 35.79689324 24.79711116 C 10.93444754 36.62054840 25.17846908 C 12.25158062 36.18528718 24.96777001 C 12.51062733 34.96364259 24.36500162 C 8.75481775 32.48087241 25.43971137 C 7.78967583 31.31157332 25.34022367 H 8.84732925 36.10406201 24.96073773 H 13.08451128 36.82009008 25.27092698 H 13.52994973 34.63015984 24.17247784 H 8.46672770 33.20565613 26.21440051 H 9.79209346 32.16730320 25.61370050 H 7.77276938 30.77356041 26.29785471 H 8.09918392 30.60370388 24.56215509 H 6.76972628 31.64081944 25.10873750 H 10.73473299 37.58587155 25.64082310 NAME = C18H12N2O4(3):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C18H12N2O4/c21-19(22)17-11-5-3-9-15(17)13-7-1-2-8-14(13)16-10-4-6-12-18(16)20(23)24/h1-12H # SMILES : O=N(=O)c1ccccc1c1ccccc1c1ccccc1N(=O)=O # Smarts: Unknown # Reference code: DIDNOU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.66722696 21.31137689 22.20941511 H 21.41520013 23.39590634 23.31719546 C 20.52909635 22.94228816 25.21504338 C 19.80224365 21.95838691 25.90964597 C 19.40991154 20.75966992 25.31601967 H 18.86341673 20.03476012 25.91509359 C 19.70960279 20.52552699 23.97849084 H 19.39633717 19.59519942 23.50703655 C 20.81933580 22.67001108 23.86920504 C 21.05255752 24.20463232 25.80512925 C 20.57549870 25.42657644 25.31693048 H 19.79096950 25.41986592 24.56039430 C 21.06515139 26.63603615 25.80419679 H 20.67290003 27.57571817 25.41650363 N 19.38110409 22.16195281 27.31350614 O 19.28356596 21.15880847 28.02492993 O 19.13733177 23.31278364 27.67934045 C 22.58576333 22.94228794 27.38011913 C 23.31261616 21.95838663 26.68551685 C 23.70494831 20.75966974 27.27914351 H 24.25144334 20.03475990 26.68006984 C 23.40525665 20.52552672 28.61667233 H 23.71852225 19.59519920 29.08812681 C 22.70150083 21.48778295 29.34121489 H 22.44763184 21.31137723 30.38574768 C 22.29552295 22.67001047 28.72595716 H 21.69965784 23.39590551 29.27796623 C 22.06230240 24.20463229 26.79003317 C 22.53936060 25.42657648 27.27823240 H 23.32388920 25.41986578 28.03476914 C 22.04970770 26.63603615 26.79096625 H 22.44195885 27.57571816 27.17865961 N 23.73375389 22.16195220 25.28165601 O 23.83129358 21.15880741 24.57023289 O 23.97752867 23.31278254 24.91582209 NAME = C17H14O6:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 # SMILES : COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3 # Smarts: Unknown # Reference code: DIHATO10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.58187166 38.83281414 39.58992697 C 36.45897213 39.69357136 39.38362070 H 39.42794020 38.58390399 38.94024781 H 35.92815790 39.24220705 40.23849317 H 35.73668580 39.90403531 38.58782902 O 37.41528511 38.74758692 38.84317946 C 38.56413493 37.74880275 43.07467385 C 38.60002866 39.82039744 41.75349250 C 38.58583996 38.43245615 41.85597539 C 38.53071798 36.54107020 45.59178343 C 38.55797521 40.44387300 46.79027059 C 38.57168349 39.94657529 44.19846063 C 38.55916163 38.51469059 44.23864095 C 38.58893987 40.57382409 42.91755257 H 39.42681003 39.81397133 47.02487742 H 37.67948930 39.82392423 47.01518016 H 38.51910807 36.33185858 46.66555647 H 39.43137597 36.09746738 45.14128944 H 37.63255221 36.11003668 45.12439943 H 38.55384905 36.66355941 43.08743569 O 38.60482034 37.80324624 40.65996704 O 38.54185660 37.96398473 45.48029605 C 37.30771624 40.89070137 39.79964313 H 37.52640743 41.52486096 38.93065026 H 39.49295788 40.80799094 40.04467012 C 38.56741139 42.88024402 46.47666800 C 38.56095379 41.77713953 47.54586582 C 38.57384625 42.19081853 45.16693796 C 38.56839393 40.81808670 45.32546003 C 38.58059598 42.83852396 43.87551641 H 39.44129460 41.90500142 48.18973156 H 36.83713343 41.51328997 40.56813494 H 37.67954608 41.91149164 48.18683610 O 38.56723649 44.07630657 46.70090882 O 38.57444538 44.00726984 43.59317392 O 38.59640124 41.92080549 42.76871173 NAME = C17H17ClO2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H17ClO2/c1-17(15-7-9-16(18)10-8-15)19-11-14(12-20-17)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3/t14-,17+ # SMILES : Clc1ccc(cc1)[C@]1(C)OC[C@@H](CO1)c1ccccc1 # Smarts: Unknown # Reference code: DIHVUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 40, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 17.03983314 39.26996617 28.10747609 H 21.84683635 32.48510852 26.00320464 C 21.81136454 33.42837285 27.93093772 C 21.52999574 35.80961960 27.95675553 C 20.00407604 35.65374636 28.00995086 C 19.70081637 34.29863083 28.66369612 C 22.32835449 32.35777278 26.97970660 C 22.46331212 33.28545242 29.31540906 C 21.90021573 32.44869555 30.28509136 C 22.51842355 32.26083135 31.52025549 C 23.72112344 32.91517157 31.78562022 C 24.31014431 33.74285669 30.83009312 C 23.67777486 33.91895459 29.60033885 C 19.32694052 36.80290263 28.71566268 C 19.59868327 37.10911657 30.05934826 C 18.96105011 38.17579278 30.69279021 C 17.75853847 38.66568094 28.66130570 C 18.39810946 37.59824675 28.03063398 O 20.39745321 33.24042780 27.99763809 O 22.13968018 34.67903876 27.32518404 Cl 24.49945865 32.69278131 33.32882814 H 21.81901140 36.67798593 27.35192456 H 21.93438150 35.95109444 28.97512034 H 19.63801751 35.61134673 26.97252321 H 19.96639785 34.32484397 29.73581931 H 18.63570801 34.04883649 28.58269317 H 22.09556926 31.36312431 27.37612708 H 23.41432718 32.45154732 26.86780587 H 20.96333760 31.93591465 30.06832408 H 22.07423866 31.61199077 32.27303077 H 25.25296545 34.24117897 31.04855297 H 24.13528766 34.55923272 28.84641308 H 20.31592195 36.51079976 30.62286977 H 19.18682406 38.39611718 31.73629626 C 18.03840664 38.95849943 29.99666147 H 17.54081264 39.79180909 30.49237214 NAME = C16H17Cl3N2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H17Cl3N2/c1-11-3-7-13(8-4-11)20-15(16(17,18)19)21-14-9-5-12(2)6-10-14/h3-10,15,20-21H,1-2H3 # SMILES : ClC(C(Nc1ccc(cc1)C)Nc1ccc(cc1)C)(Cl)Cl # Smarts: Unknown # Reference code: DIKTOH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.05713418 29.03235701 32.46308252 C 30.55031064 28.95484959 31.15241580 H 29.62951613 29.48589219 30.90355966 C 31.19891012 28.20523771 30.18041543 H 30.77549988 28.16633508 29.17500206 H 31.04224640 28.66369005 35.01103612 C 28.55059890 27.94231584 35.38748177 C 29.06938179 26.89565244 34.61066215 H 29.89126836 27.06592530 33.91640593 C 28.51788156 25.61644162 34.70374476 H 28.94211738 24.82110176 34.08849200 C 27.44198853 25.33025014 35.54839866 C 26.92912680 26.38922406 36.31405021 H 26.09147271 26.20745263 36.99004638 C 27.46736168 27.66749939 36.24095631 H 27.05106462 28.46845002 36.85505321 C 26.84808321 23.94886178 35.63405293 H 25.80300515 23.93669937 35.29038681 H 27.40807435 23.23558398 35.01665330 H 26.85133475 23.57110852 36.66685238 Cl 29.95630739 32.15952995 35.56824657 N 30.37018182 29.80130959 33.40700830 C 30.37318536 29.52141393 34.82306332 C 31.00272882 30.69799912 35.64792020 H 29.46724986 30.14382056 33.09385157 H 28.71142952 29.87310816 36.04190103 C 32.37306000 27.48973308 30.46418800 C 32.86997504 27.57480541 31.76711899 H 33.78647861 27.04181935 32.02609970 C 32.24112960 28.33721928 32.75372922 H 32.69664420 28.40099551 33.74026893 C 33.06629852 26.67756653 29.40224231 H 32.39161894 25.92897743 28.96189659 H 33.42424502 27.31222941 28.57799496 H 33.93381230 26.14459214 29.81085326 Cl 31.17132408 30.19247103 37.36456243 Cl 32.61036709 31.10586666 35.00575905 NAME = C12H14N2O5:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C12H14N2O5/c1-6(15)18-5-9-7-2-8-4-10(16)13-12(17)14(8)11(3-7)19-9/h4,7,9,11H,2-3,5H2,1H3,(H,13,16,17)/t7-,9-,11-/m1/s1 # SMILES : CC(=O)OC[C@H]1O[C@@H]2C[C@H]1Cc1n2c(=O)[nH]c(=O)c1 # Smarts: Unknown # Reference code: DIRDOX10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 25.99156278 24.92755777 27.68169904 C 26.34222735 25.84896635 26.67357907 N 27.67928019 25.82198328 26.33328432 C 28.70707386 25.02809293 26.88750078 C 28.23485235 24.13673017 27.92500688 C 26.92536658 24.10197785 28.28822875 O 25.53057787 26.59281503 26.14332423 C 24.61074927 24.99730194 28.20162896 C 24.12149926 23.59971255 28.54899641 C 24.98187115 23.38323021 29.80369949 C 24.76830685 24.73873144 30.51054448 C 25.88635438 25.25138290 31.40224663 C 26.42329084 23.13210671 29.34153877 C 27.01852945 24.57757443 33.37837336 C 27.02747347 23.56848743 34.49617970 O 24.57807223 25.70255121 29.44027122 O 26.01399320 24.30843056 32.49080060 O 27.77186980 25.51883331 33.26334035 H 27.95604649 26.47393314 25.60302972 H 28.96285064 23.48626394 28.40158729 H 24.03512351 25.56565918 27.46719763 H 24.29387151 22.86288346 27.75542609 H 23.04938166 23.63077802 28.78116869 H 24.64243123 22.55441007 30.43554254 H 23.83586376 24.69411430 31.09980639 H 25.63649300 26.24609731 31.79523882 H 26.83945002 25.34051894 30.86284723 H 27.12627352 23.13510706 30.18483921 H 26.78339852 22.56427531 34.13248239 H 26.26457612 23.84902867 35.23600432 O 29.85749343 25.13492289 26.47945810 H 28.00557219 23.57554605 34.98465013 NAME = C20H15BrO2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H15BrO2/c1-23-20(22)19-17(14-6-3-2-4-7-14)8-5-9-18(19)15-10-12-16(21)13-11-15/h2-13H,1H3 # SMILES : COC(=O)c1c(cccc1c1ccccc1)c1ccc(cc1)Br # Smarts: Unknown # Reference code: DISGOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.58959988 46.15522227 44.47066782 C 37.35130751 43.98171600 44.62488479 C 38.40990398 47.86513494 42.75507922 C 38.52045014 44.72235805 44.85014416 C 38.80306214 48.83706039 43.67065327 C 38.38812001 42.01143696 45.52780505 C 39.08573539 48.49794502 45.00153133 C 38.97544777 47.14784723 45.39403530 C 38.30287838 46.53497533 43.15240127 C 37.27563346 42.63165859 44.96251795 C 39.20816202 46.77234462 46.82950166 H 38.18767798 48.14518978 41.72551148 H 36.47627415 44.47505289 44.20149238 H 38.86898400 49.88191550 43.36763825 H 36.35810033 42.07066078 44.79570701 H 38.02284694 45.76757473 42.43086596 C 39.10285260 50.77139723 48.04341243 C 38.74054425 49.76164450 47.15223160 O 38.34663239 46.37979210 47.58972744 H 38.52736719 50.91318286 48.95833399 H 37.88164412 49.12829030 47.37288912 C 39.56706337 42.71813786 45.75647401 C 39.62501511 44.06834452 45.41654309 C 39.46145044 49.56587034 45.96332200 C 40.54390963 50.41469998 45.68591025 C 40.90563882 51.42272767 46.57845279 H 40.55320300 44.61663576 45.57833483 H 41.11949585 50.26397431 44.77218248 H 40.43299347 42.21934015 46.18758229 H 41.75625694 52.06555868 46.35129412 O 40.50842095 46.94197397 47.17566462 C 40.18769166 51.60340034 47.76207088 C 40.79984646 46.71648795 48.57036664 H 41.88172432 46.84111608 48.66518382 H 40.49350466 45.70760289 48.87234480 H 40.47031192 52.39135831 48.45996789 H 40.27243372 47.45451191 49.18817696 NAME = C14H12N4O2(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C14H12N4O2/c19-14(20)10-5-1-2-6-11(10)15-9-18-13-8-4-3-7-12(13)16-17-18/h1-8,15H,9H2,(H,19,20) # SMILES : OC(=O)c1ccccc1NCn1nnc2c1cccc2 # Smarts: Unknown # Reference code: DIWROR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.78910830 29.50020956 35.22952250 H 32.81401759 29.73204016 35.65436340 C 34.15453143 28.19436786 34.92927807 H 33.45110689 27.38782940 35.13475222 C 35.40968929 27.87789875 34.35861953 H 35.64077704 26.83535562 34.14267206 C 35.99248905 30.18669783 34.36294206 C 33.05330236 34.08721824 31.51914695 H 33.84284034 34.59825348 30.96771850 C 31.82581671 33.82081745 30.89809603 H 31.64809474 34.12447578 29.86803528 C 30.84472681 33.15231419 31.61188012 H 29.88867466 32.92263482 31.14670451 O 30.08524100 31.57928722 34.81561323 O 28.87696597 31.79806493 32.93213012 H 28.28306598 31.29959911 33.52466184 N 34.76892305 31.84877421 35.07942002 N 35.95757527 32.34347608 34.60807592 N 32.49727952 32.68810224 34.89212395 C 33.74585909 32.76595824 35.58382951 H 33.55340477 32.54100703 36.64103872 H 34.20830580 33.76141983 35.52133169 C 32.29905129 33.04099834 33.58131274 C 33.29343735 33.70492186 32.83025597 H 34.26594158 33.90798116 33.27415193 C 31.05247685 32.74632810 32.94392794 C 30.00902824 32.00807391 33.66052796 H 31.72687658 32.14976320 35.29809150 N 36.69242431 31.36368923 34.18624527 C 36.34285282 28.86178338 34.06663348 H 37.31002368 28.62838155 33.62425730 NAME = C15H11NO4(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H11NO4/c17-14(18)11-7-3-4-8-12(11)16-13-9-5-1-2-6-10(9)15(19)20-13/h1-8,13,16H,(H,17,18)/t13-/m1/s1 # SMILES : OC(=O)c1ccccc1N[C@@H]1OC(=O)c2c1cccc2 # Smarts: Unknown # Reference code: DIWVOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 37.43578314 41.24874123 43.65751993 H 36.61684805 39.41096993 42.87889464 H 36.62727962 41.85451415 43.24877721 C 40.68331325 39.09916190 45.28912685 C 39.47237866 39.68598349 44.66604709 C 38.45567348 39.06057333 43.94794241 C 38.46073178 41.86746691 44.37983768 C 39.47415318 41.05898593 44.88287766 C 40.69625557 41.42164524 45.68613901 C 42.50222178 43.11095247 45.65282084 C 43.17018754 44.15411858 44.93992216 C 44.17020808 44.90260795 45.58877374 C 44.52372277 44.65159643 46.90485865 C 43.88023473 43.61535508 47.59351649 C 42.89738813 42.85131804 46.98232696 C 42.82068146 44.44283004 43.54428308 N 41.50253560 42.39069579 45.04512343 O 41.05430780 37.95143824 45.32907174 O 41.39273995 40.13007846 45.87310130 O 41.98240828 43.84340202 42.86882107 H 41.37221725 42.58800170 44.04828397 H 38.47525323 37.98309837 43.78794224 H 38.46577293 42.94637630 44.53373304 H 40.43969087 41.75075876 46.70683226 H 45.30028703 45.24088112 47.38912854 H 44.16339707 43.38655319 48.62117125 H 42.45279388 42.01876406 47.52343477 O 43.52168089 45.47821214 43.00183435 H 43.19809171 45.54957868 42.08389494 H 44.66699513 45.69179995 45.02887080 NAME = C9H10O3S:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C9H10O3S/c10-9(6-7-9)13(11,12)8-4-2-1-3-5-8/h1-5,10H,6-7H2 # SMILES : OC1(CC1)S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: TIXCAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 30.86144436 41.47260071 40.34348767 S 31.35683899 44.19104216 42.82756815 O 29.28373528 42.62033117 42.21051895 H 29.00064275 43.38450325 41.67569467 C 30.67625702 42.62505198 42.21231963 C 31.46355857 41.92630794 41.12846967 C 31.37303111 41.34294612 42.52338951 H 30.71918440 40.48759955 42.68459325 H 32.26316763 41.37804262 43.14873091 C 31.00559684 44.15021190 44.57890602 C 30.45016931 44.01806105 47.29150731 H 30.23208026 43.96842244 48.35820490 C 31.70685876 43.63085694 46.82038952 C 31.99124131 43.69251650 45.45673521 O 30.53514930 45.22954550 42.21352019 C 29.74725489 44.54612311 45.03801750 H 29.00472340 44.91384231 44.33276961 C 29.47419801 44.47642344 46.40360019 H 28.49785495 44.78548217 46.77571385 O 32.80176445 44.17413945 42.64935777 H 32.47010637 43.28491071 47.51689798 H 32.96952485 43.41311244 45.06899192 NAME = C9H17NO6:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C9H17NO6/c1-9(3-10)15-7-6(13)5(12)4(2-11)14-8(7)16-9/h4-8,11-13H,2-3,10H2,1H3/t4-,5-,6+,7-,8-,9+/m1/s1 # SMILES : OC[C@H]1O[C@@H]2O[C@@](O[C@@H]2[C@H]([C@@H]1O)O)(C)CN # Smarts: Unknown # Reference code: DIXKAW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.48192859 12.42495542 12.42704190 C 13.08999544 12.04237299 11.90050683 C 12.00798326 13.05806813 12.26199976 C 12.49318688 14.46675606 11.88310176 C 11.45939287 15.55613416 12.13536683 C 15.97371402 13.03523439 10.73718715 C 15.49549061 12.84840570 9.30121143 O 15.40141799 14.23700719 11.27368052 O 15.53482661 11.95576654 11.59202393 O 12.78258593 10.74577772 12.40480857 O 10.83926819 12.63389308 11.53963235 O 13.63362826 14.76651373 12.70046668 H 15.40549788 14.18882816 13.35671561 H 14.60380499 11.95285039 13.41260103 H 13.13265140 12.01456468 10.79642523 H 11.82199830 13.02907912 13.35046337 H 12.78068840 14.47875593 10.81358618 H 11.28960245 15.64728843 13.21809589 H 10.50835132 15.25340221 11.65964015 H 15.87087157 11.90029896 8.89723936 H 15.86219074 13.66988527 8.67220599 H 14.40050104 12.83990132 9.25108664 H 11.89986335 10.52399939 12.06372298 H 10.05243873 12.96712675 11.99517741 O 11.85890648 16.84931775 11.70025755 H 12.08554457 16.79824804 10.75836519 C 17.51461027 13.08795245 10.81904512 N 18.09165337 13.31144114 12.13420734 H 17.86235457 13.88060146 10.14065936 H 17.89642343 12.13526839 10.42135245 H 17.81131938 14.22310901 12.49590847 H 17.75631371 12.60391135 12.78880896 NAME = C15H16N4O2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H16N4O2/c1-20-12-5-6-14(21-2)13(11-12)15(18-9-3-7-16-18)19-10-4-8-17-19/h3-11,15H,1-2H3 # SMILES : COc1ccc(cc1C(n1cccn1)n1cccn1)OC # Smarts: Unknown # Reference code: TIXRUO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 25.83043477 25.05901162 16.61636601 C 24.49552892 24.87599000 18.77810898 H 25.32342221 25.60169508 18.83689978 H 23.88363984 24.95387219 19.68224525 H 23.87290377 25.10671663 17.89800088 O 28.25793312 21.66441576 14.70511287 C 27.58891019 19.94615708 16.68812152 H 27.57806036 19.58059832 15.65426739 C 27.06260267 21.37017261 16.71203908 C 27.44834300 22.22627036 15.65480265 C 25.78008533 23.17902092 17.69889099 C 26.23404458 21.85198209 17.71551500 H 25.94080547 21.20175276 18.53783918 N 26.78458485 18.99532266 17.45062568 N 26.76919333 19.01041389 18.80219360 C 25.93499233 18.02039819 19.13802715 C 25.41023890 17.36704562 18.00320521 H 24.72349653 16.53029476 17.96642075 C 25.98597369 18.02282127 16.93048786 H 25.90380638 17.87034704 15.86042748 N 28.98620323 19.88318316 17.08717263 N 29.78994039 18.96789870 16.49612489 C 30.96570368 19.11341597 17.11280153 H 31.80433463 18.49256739 16.81307443 C 30.91950174 20.11936447 18.10347258 H 31.71526473 20.45559980 18.75710039 C 29.62164595 20.59239223 18.06057706 H 29.10456098 21.34941284 18.63682691 H 25.74969372 17.81490797 20.18756742 C 26.99611010 23.54403202 15.63793308 H 27.28014920 24.21775559 14.83260845 C 26.16495134 24.02483684 16.65795221 C 28.70201224 22.48704377 13.63384757 H 27.85802036 22.85784873 13.02984445 H 29.33893954 21.84828683 13.01438669 H 29.29159694 23.34183289 14.00170163 NAME = C14H12O3S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H12O3S/c15-18(16)10-12-4-1-5-13(7-12)17-9-11-3-2-6-14(18)8-11/h1-8H,9-10H2 # SMILES : O=S1(=O)Cc2cccc(c2)OCc2cc1ccc2 # Smarts: Unknown # Reference code: DIXQIK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.56170001 20.43740417 29.49551081 C 32.47811378 19.88241801 27.62269579 H 31.82904167 19.01925636 27.47741628 H 32.27651371 22.45569761 30.84132277 S 34.46152143 21.75551173 31.37735575 C 33.53278257 20.10997273 26.73437396 H 33.74811473 19.41582579 25.92255336 C 34.35570222 21.22241485 26.92357514 O 35.53698405 21.35966626 26.21067245 C 36.67569473 20.71795669 26.89497937 H 37.51420504 20.86185180 26.20520450 H 36.46410360 19.64176573 26.99339327 C 36.92002097 21.36135988 28.23423363 C 36.08622414 21.01582305 29.30909398 H 35.46057723 20.12499954 29.26228347 O 34.11327368 20.35166051 31.52967055 C 33.19060118 22.53337393 30.23753990 H 33.49213733 23.58491515 30.16069198 C 33.11614512 21.82511587 28.92482123 C 34.07411892 22.13196604 27.94624799 H 34.71033671 23.00940375 28.05529063 C 37.74135507 22.48862639 28.36141620 H 38.39197054 22.77219242 27.53280022 C 37.70243065 23.28133015 29.51079907 H 38.36458755 24.14175678 29.60224607 C 36.75870816 23.02250130 30.50738794 H 36.62867229 23.69248771 31.35635242 C 35.95519156 21.88754079 30.39329825 O 34.56979925 22.63286263 32.53316294 NAME = C14H14NO3PS:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H14NO3PS/c1-15-14(20)19(16,17-12-8-4-2-5-9-12)18-13-10-6-3-7-11-13/h2-11H,1H3,(H,15,20) # SMILES : CNC(=S)P(=O)(Oc1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: DIYWAJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.08108607 26.71120735 30.49197769 C 12.65452691 26.93980844 29.23975207 C 12.96652060 28.24240641 28.84477679 H 11.36870111 27.61670619 32.33444031 H 11.83323248 25.69676026 30.80356545 H 12.85578796 26.10346800 28.57109161 H 13.41335380 28.42697089 27.86814987 P 12.63662617 30.43785322 33.11448152 O 12.61916504 29.36767621 34.14240802 O 11.90196898 31.82050130 33.46435927 O 11.83403267 30.17394856 31.75069711 C 12.13753778 29.06702168 30.94076247 C 12.71099410 29.31741059 29.69638914 H 13.05985945 34.13124476 33.30817494 H 12.95214916 30.34204300 29.41954165 C 12.29389766 32.58114757 34.57837783 C 12.04587319 32.12628243 35.87228703 C 13.22345662 34.62699095 35.42147871 C 12.87876128 33.82173229 34.33580067 H 11.58805928 31.15091722 36.02540458 H 13.68032959 35.60009595 35.24302387 S 14.79218515 31.98952011 31.54303156 C 14.38283536 30.84105958 32.65994122 N 15.22756763 30.07323475 33.36464027 C 16.66983137 30.13745410 33.24959216 H 14.78772799 29.41606701 34.01197626 H 17.11065757 29.40662171 33.93430374 H 16.98264735 29.91957283 32.21836920 C 12.40181145 32.94245571 36.94749872 C 12.98818326 34.19003803 36.72683261 H 12.21328526 32.59833469 37.96420264 H 13.25939355 34.82261622 37.57144265 H 17.02992806 31.14630600 33.49719710 NAME = C13H6BrF5S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C13H6BrF5S/c14-7-4-2-1-3-6(7)5-20-13-11(18)9(16)8(15)10(17)12(13)19/h1-4H,5H2 # SMILES : Brc1ccccc1CSc1c(F)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: TIZQAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 99, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) F 53.14931245 55.54775299 53.14754533 Br 57.22100574 51.89729881 56.54202522 C 55.06141089 52.11728618 54.63669552 C 56.19240058 51.37824205 55.02007998 C 56.60294664 50.24707336 54.31801204 H 57.48380511 49.69876105 54.64628798 C 55.88126922 49.82915932 53.19973942 H 56.20800279 48.94749773 52.64927021 C 54.74708495 50.53487119 52.79944733 H 54.17232282 50.20951879 51.93317721 C 54.34771032 51.65998181 53.51637700 H 53.45716890 52.21038597 53.20963222 S 55.59835214 54.85980030 54.79417102 F 57.59911306 53.91423875 52.75691934 F 57.29183613 53.74560339 50.07795003 F 54.92596113 54.46187650 48.92255604 C 55.39304110 54.76195011 53.04305236 C 56.43238995 54.29576713 52.22492262 C 56.28668690 54.19698905 50.84106256 C 55.07667368 54.55778006 50.24781243 C 54.02081252 55.01810761 51.03742228 C 54.19039069 55.11856379 52.41645853 C 54.62079349 53.37194820 55.31931511 H 54.79538213 53.34037461 56.40220845 H 53.55856630 53.57040205 55.13722417 NAME = C16H14OS2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H14OS2/c1-18-16(19-2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3 # SMILES : CSC1(SC)c2ccccc2C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: DOCLEM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H -7.30381456 20.76778258 27.65068348 S -3.47779778 25.66760054 26.27002889 C -6.73798487 22.71391951 26.89159959 C -5.81447555 23.75353171 26.94934086 C -2.53570312 24.38511096 25.39603656 H -7.58456956 22.78630802 26.20870698 H -5.93061892 24.62924209 26.31282568 H -1.56621662 24.19818651 25.87357546 H -2.36890661 24.77257551 24.38385094 H -3.11120430 23.45349123 25.33069384 S -4.76243886 26.07595532 28.90792438 O -3.38611347 21.50438941 30.40485196 C -3.74791007 24.86003940 27.91133280 C -2.44932194 24.54220578 28.62331401 C -2.33976026 23.41505625 29.46294021 C -3.43524195 22.42082369 29.58525807 C -4.56529568 22.55341195 28.63344658 C -5.50173684 21.51003659 28.56704460 C -6.58232872 21.58301136 27.70025754 C -4.71113400 23.68656101 27.81133903 C -3.65326266 27.46262951 29.26448715 H -4.28051517 28.16878227 29.82372102 H -2.80961180 27.15934354 29.89475247 H -3.29795557 27.95051253 28.35012981 C -1.33451962 25.38553241 28.49971401 C -0.16169492 25.13757617 29.20794651 C -0.07048837 24.03375362 30.06085452 C -1.15647805 23.17746796 30.17756888 H -1.39169266 26.23298195 27.81802841 H 0.68891019 25.80875367 29.08719012 H 0.84701422 23.83936546 30.61565670 H -1.12295913 22.29329260 30.81335870 NAME = C16H13FO2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H13FO2/c17-16(14(18)19)11-15(16,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)/t16-/m0/s1 # SMILES : OC(=O)[C@@]1(F)CC1(c1ccccc1)c1ccccc1 # Smarts: Unknown # Reference code: DOCVAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 48.24977278 46.25130413 56.31809271 H 48.97363111 44.36637625 55.55182587 H 47.20529867 46.03448769 56.09394202 C 48.59319457 47.46942373 56.90464780 H 48.98116450 50.33946588 56.57722690 H 49.44230267 51.10425600 58.19948845 H 48.92154840 48.87312081 62.35147529 H 48.52537914 49.27086980 59.93600437 H 47.81598372 48.19841154 57.13615822 C 50.91456877 46.82224630 56.89468235 C 50.57452854 45.60683609 56.30392693 H 51.95947139 47.04122071 57.11732617 H 51.35525888 44.88417147 56.06641158 F 52.01342513 50.84485963 57.88737682 O 52.88573810 49.96154519 55.59910066 O 50.78516145 49.58387844 54.83082692 C 51.53830495 49.86945033 55.73827583 C 51.10172551 50.12689022 57.14631548 C 49.64908981 50.35550109 57.43691926 C 50.28321596 49.05836602 57.89161274 C 50.56874400 48.88879971 59.36268295 C 51.84469695 48.54157051 59.82376791 C 52.06948367 48.32019230 61.18213006 C 51.02155607 48.43676150 62.09667758 C 49.74644642 48.78045833 61.64492929 C 49.52371969 49.00694763 60.28714525 C 49.92738909 47.76878644 57.19736815 H 53.06162373 49.76860857 54.65761746 H 52.67069507 48.45867297 59.11815430 H 53.06998000 48.06004463 61.52771588 H 51.19847585 48.26317263 63.15795302 NAME = C15H14N2O2(4):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H14N2O2/c16-14(18)13(11-7-3-1-4-8-11)17-15(19)12-9-5-2-6-10-12/h1-10,13H,(H2,16,18)(H,17,19)/t13-/m1/s1 # SMILES : O=C(c1ccccc1)N[C@H](c1ccccc1)C(=O)N # Smarts: Unknown # Reference code: DOKFIT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.89790975 42.72644323 38.76919234 C 27.22085313 42.73738435 36.72000037 H 28.08064876 42.17512901 36.35549952 H 26.29925162 42.89378499 34.77180462 O 24.07953847 42.19129177 40.59050277 N 26.15669247 43.05578204 40.93324114 H 26.89058219 43.23792843 41.61863403 C 26.75285817 40.80808352 42.66007882 H 27.61548920 41.29615318 42.20591797 C 26.95861441 39.83409157 43.63676522 C 25.86919265 39.17312224 44.20703249 H 26.03156615 38.41310186 44.97138652 C 24.57209253 39.48258811 43.78986192 H 23.71942257 38.96538249 44.22983908 C 24.36608240 40.44970949 42.80947650 H 23.36529866 40.69916110 42.45910478 C 25.45296814 41.12806047 42.24246915 C 25.15425202 42.15784029 41.19207726 N 26.97432394 46.32457593 39.56407874 H 27.66951769 47.04303624 39.72459826 H 26.51673765 46.28098778 38.66117132 C 25.93048899 44.15379691 40.02318760 H 24.92153420 44.56959021 40.19687260 C 26.95610190 45.25326455 40.39688930 C 26.02008077 43.76691369 38.55590470 C 26.22169858 43.14149662 35.83023870 C 25.11791801 43.85018944 36.30502490 H 24.32399843 44.15001995 35.62106159 C 25.01686454 44.15701768 37.66353787 H 24.13690633 44.67903662 38.04314810 O 27.66508956 45.15873547 41.39506681 H 27.97307515 39.58585326 43.94852561 NAME = C13H17NO3S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H17NO3S/c1-11-6-8-12(9-7-11)18(16,17)14-10-4-2-3-5-13(14)15/h6-9H,2-5,10H2,1H3 # SMILES : Cc1ccc(cc1)S(=O)(=O)N1CCCCCC1=O # Smarts: Unknown # Reference code: DOSFUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.10033616 18.29179942 24.95835361 C 32.90180286 18.46864250 23.59235142 C 33.03691052 19.85112783 21.48034407 H 32.81962247 17.36041904 25.44738180 H 32.47290771 17.65529217 23.00534273 H 32.87060924 20.90253488 21.21514699 H 32.18584208 19.26385851 21.11296783 S 33.86429064 19.11805301 27.45454170 O 36.52347939 19.94284856 26.60476211 O 34.02329945 20.39828305 28.09950952 N 35.35672866 18.23595944 27.58975105 C 36.53459396 18.86165837 27.17640903 C 37.83606965 18.14324757 27.50042145 C 38.12266597 18.00895160 29.00995323 C 37.42388641 16.82899434 29.69299192 C 35.89421397 16.84984895 29.62754194 C 35.32071896 16.89920551 28.20727700 C 33.64207654 19.33960771 25.70663056 C 33.22985182 19.67876845 22.96230501 C 33.76101712 20.71491628 23.74360779 C 33.97666056 20.55467826 25.10965885 H 37.85513659 17.14964687 27.02290094 H 38.61076009 18.74976634 27.01826654 H 39.20870792 17.89432202 29.13827770 H 37.85420822 18.95296588 29.51023565 H 37.78480549 15.89274654 29.23258933 H 35.50412231 15.94357040 30.11539530 H 35.49100737 17.70444599 30.19234814 H 34.26679579 16.60675343 28.22553521 H 35.84284643 16.19154527 27.54433621 H 33.92856542 19.51252989 20.93066172 H 37.73832693 16.78742420 30.74669257 H 34.01496669 21.66589585 23.27360260 H 34.40470202 21.35045541 25.71395752 NAME = C28H26N12:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C28H26N12/c1-19-17-21(3)39(33-19)27-23(35-13-5-9-29-35)25(37-15-7-11-31-37)28(40-22(4)18-20(2)34-40)26(38-16-8-12-32-38)24(27)36-14-6-10-30-36/h5-18H,1-4H3 # SMILES : Cc1nn(c(c1)C)c1c(n2cccn2)c(n2cccn2)c(c(c1n1cccn1)n1cccn1)n1nc(cc1C)C # Smarts: Unknown # Reference code: TORTEZ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 23.48348830 26.86902799 24.64352718 N 23.55529281 26.44083412 23.35376498 C 22.96203495 25.24576178 23.37424257 C 22.51303163 24.89693849 24.66696214 H 22.88345968 24.67871769 22.45212700 H 21.99461609 23.99833605 24.97752858 H 18.20445203 28.42458882 23.65150141 H 23.84624723 28.41531775 21.66374438 C 22.87135978 25.96473613 25.46362112 H 22.74619480 26.16136250 26.52161002 C 24.06932354 30.52015299 25.02148506 C 23.50058400 29.31020000 24.60034817 N 23.48348830 31.75137201 24.64352718 N 23.55529284 32.17956589 23.35376499 C 22.96203493 33.37463821 23.37424256 C 22.51303164 33.72346151 24.66696214 N 22.29021441 29.31020000 23.86964803 N 21.11898481 29.31020000 24.57913285 C 20.16570183 29.31020000 23.64302766 C 20.72638110 29.31020000 22.34234559 C 22.09915238 29.31020000 22.51131195 C 18.72628649 29.31020000 24.04078077 C 23.22142334 29.31020000 21.53571721 H 22.88345967 33.94168231 22.45212700 H 21.99461610 34.62206395 24.97752859 H 20.20162895 29.31020000 21.39347988 H 18.20445203 30.19581118 23.65150141 H 18.64001102 29.31020000 25.13323869 H 23.84624723 30.20508225 21.66374438 H 22.82277151 29.31020000 20.51532539 C 22.87135977 32.65566386 25.46362112 H 22.74619480 32.45903750 26.52161002 C 26.39644427 25.96473599 25.41283449 H 26.52160944 26.16136244 24.35484563 C 25.19848073 28.10024700 25.85497068 N 25.78431601 26.86902796 26.23292850 N 25.71251307 26.44083486 27.52269108 C 26.30576841 25.24576127 27.50221287 C 26.75477344 24.89693883 26.20949370 H 26.38434406 24.67871735 28.42432851 H 27.27318891 23.99833636 25.89892723 H 31.06335239 28.42458882 27.22495426 H 25.42155716 28.41531775 29.21271126 C 26.39644427 32.65566401 25.41283449 H 26.52160944 32.45903756 24.35484564 C 25.19848073 30.52015300 25.85497068 C 25.76722043 29.31020000 26.27610737 N 25.78431601 31.75137203 26.23292850 N 25.71251306 32.17956515 27.52269107 C 26.30576842 33.37463873 27.50221287 C 26.75477344 33.72346117 26.20949370 N 26.97759000 29.31020000 27.00680757 N 28.14881962 29.31020000 26.29732278 C 29.10210259 29.31020000 27.23342799 C 28.54142329 29.31020000 28.53411004 C 27.16865201 29.31020000 28.36514366 C 30.54151793 29.31020000 26.83567490 C 26.04638106 29.31020000 29.34073841 H 26.38434406 33.94168265 28.42432851 H 27.27318891 34.62206364 25.89892723 H 29.06617544 29.31020000 29.48297577 H 31.06335239 30.19581118 27.22495426 H 30.62779341 29.31020000 25.74321698 H 25.42155716 30.20508225 29.21271126 H 26.44503290 29.31020000 30.36113023 NAME = C16H17NO3(3):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C16H17NO3/c1-16(2)8-11(18)14-12(9-16)20-15(17-19)13(14)10-6-4-3-5-7-10/h3-7,13,19H,8-9H2,1-2H3/b17-15+/t13-/m0/s1 # SMILES : O/N=C\1/OC2=C([C@@H]1c1ccccc1)C(=O)CC(C2)(C)C # Smarts: Unknown # Reference code: DPBFOO10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.74318653 33.61212799 26.15834269 C 19.96194199 33.47976345 27.31125797 C 18.60324731 33.79282173 27.28388739 C 18.01303872 34.24633877 26.10290030 C 18.79003745 34.38452696 24.95173589 C 20.14821511 34.06905781 24.97969940 H 16.95117221 34.49089061 26.08021784 H 18.33838946 34.74283477 24.02672297 H 20.75894107 34.19707501 24.08621613 H 21.58353422 29.63181958 26.06863281 O 21.66928791 30.59241345 25.96089181 H 20.41266689 33.11865005 28.23729837 H 18.00366891 33.67864085 28.18709619 C 22.63733187 32.19767650 27.11774089 C 23.60623270 34.00571356 27.95796177 C 23.03533967 34.45515686 26.81660603 H 22.57639430 33.10165823 25.16505875 H 24.18088268 34.44005037 29.95561514 H 25.46653232 34.61763551 28.76201801 N 22.42679926 30.94005880 27.09615099 O 23.39036082 32.67355160 28.19522778 C 25.13495113 37.11813826 29.53529220 C 22.68372018 36.60469158 29.40434276 C 24.39030384 34.79380237 28.93459650 C 24.06544094 36.30598665 28.79122818 C 24.07324791 36.69038285 27.29154924 C 23.20505240 35.82586564 26.37246497 H 24.92768052 38.19480936 29.46447308 H 26.13630261 36.94060159 29.11778820 H 25.16160556 36.85369759 30.60246823 H 22.43946082 37.67021578 29.29654027 H 22.67294310 36.36551818 30.47709903 H 21.88151694 36.03086460 28.92130805 H 23.75848210 37.73407985 27.15512606 H 25.10415861 36.62412189 26.90033135 O 22.73954207 36.26221457 25.32127572 NAME = C13H14N4O:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) # SMILES : O=C(NNc1ccccc1)NNc1ccccc1 # Smarts: Unknown # Reference code: DPCBHZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 44.91852885 51.49656091 40.23052052 C 44.30271051 52.23758668 48.70462089 C 44.30253407 52.23800297 41.23883521 C 45.04284520 53.10039754 47.89581873 C 45.04273934 53.10070496 42.04768989 H 44.33511582 50.82295253 50.33924155 H 44.33487006 50.82323370 39.60432848 H 43.22970222 52.14262739 48.53637825 H 43.22947265 52.14331953 41.40690130 H 44.55878916 53.66535370 47.10135540 H 44.55869275 53.66584185 42.84202573 O 47.77032273 52.91134758 44.97191151 C 47.11375540 53.94327159 44.97188461 N 46.69585717 54.58046761 46.13705043 N 46.69587885 54.58041870 43.80667210 N 47.20984859 54.14449260 47.35567920 N 47.20991216 54.14432148 42.58809518 C 46.42204462 53.22802138 48.09405492 C 46.42201199 53.22797054 41.84967665 C 47.04617504 52.48211692 49.10460988 C 47.04612547 52.48183107 40.83928970 C 46.29718932 51.62420211 49.90435679 C 46.29706776 51.62403417 40.03948691 H 46.48349306 55.57341340 46.10976334 H 46.48375292 55.57341826 43.83390185 H 48.16897204 53.81472804 47.23922115 H 48.16895855 53.81436156 42.70467457 H 48.12239040 52.57690423 49.25968521 H 48.12239245 52.57633637 40.68439547 H 46.79746525 51.04654549 50.68173856 H 46.79733091 51.04619271 39.26223842 NAME = C8H16N2O2Se2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C8H16N2O2Se2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2 # SMILES : O1CCN(CC1)[Se][Se]N1CCOCC1 # Smarts: Unknown # Reference code: DSEMOR10 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 44.34101016 44.96350661 42.74615131 C 43.90401030 44.66010204 44.10871285 C 42.48648442 45.19588053 44.30917050 H 44.57311001 45.12396112 44.86154643 H 43.92107112 43.57211461 44.25729217 H 42.16527414 45.04524351 45.34803207 H 41.78854808 44.65950965 43.63789122 O 42.41858371 46.59788192 44.06382829 C 42.84279802 46.88628079 42.73364644 C 44.26990485 46.40177866 42.47749482 H 42.78378911 47.97624676 42.61793175 H 42.15469626 46.41207393 42.00762991 H 44.97068309 46.96814670 43.12233874 H 44.54550667 46.58232311 41.42987420 Se 47.81034969 45.07569444 43.19929278 N 48.21631201 44.17574013 44.78399570 C 47.33296946 44.43367248 45.92098916 O 48.23822978 42.47672261 47.06766421 C 49.10130102 42.23252328 45.95951274 C 48.50010770 42.74492023 44.65067911 H 46.34129951 43.95797767 45.77981774 H 47.18369835 45.51704771 46.02123548 H 49.24680846 41.14556812 45.91236021 H 50.08158367 42.71718387 46.13142363 H 47.58102209 42.17075903 44.41971785 H 49.21207839 42.59831043 43.82748024 C 47.97558894 43.87199823 47.18921855 H 47.29702682 43.98810842 48.04428796 H 48.91521525 44.41726612 47.40185567 NAME = C12H16N4O2P2S2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H16N4O2P2S2/c21-19(17-11-7-3-1-4-8-11)13-15-20(22,16-14-19)18-12-9-5-2-6-10-12/h1-10,13-16,19-20H # SMILES : [S][P@@]1(NN[P@](NN1)([S])Oc1ccccc1)Oc1ccccc1 # Smarts: Unknown # Reference code: DTHZPP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.96832218 34.33766745 35.65023011 H 18.10084492 34.53304888 30.32593193 H 18.69284569 34.89216855 32.72935210 N 16.69822782 33.48116643 34.97250398 N 15.83611663 34.59178489 35.18149597 C 17.41351069 33.05675173 38.66443312 C 18.51643762 32.39011241 39.19510124 C 18.84357453 32.59641917 40.53597610 C 18.07498134 33.44625319 41.33384683 C 16.96608978 34.09554171 40.78815172 C 16.62991637 33.90449194 39.44719937 H 19.10516531 31.72628437 38.56419902 H 19.70662116 32.08273295 40.95884304 H 18.33692393 33.59844408 42.38018668 O 17.00802545 32.86338175 37.34082210 P 17.95619223 33.21329301 36.06546211 S 19.28636339 31.99203463 35.41511773 C 17.04386805 36.23124827 33.06696916 C 15.94094111 36.89788759 32.53630105 C 15.61380418 36.69158082 31.19542620 C 16.38239737 35.84174680 30.39755546 C 17.49128894 35.19245829 30.94325056 C 17.82746237 35.38350808 32.28420290 H 15.35221342 37.56171563 33.16720328 H 14.75075755 37.20526704 30.77255926 H 16.12045475 35.68955588 29.35121562 O 17.44935330 36.42461825 34.39058018 P 16.50118652 36.07470699 35.66594017 S 15.17101536 37.29596538 36.31628455 H 17.51749495 35.94221011 37.74007973 H 19.48905657 34.95033255 36.08117218 H 16.35653380 34.75495112 41.40547035 H 15.76453305 34.39583147 39.00205017 N 17.75915094 35.80683358 36.75889831 N 18.62126212 34.69621511 36.54990631 NAME = C10H13N5OS:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H13N5OS/c1-16-8-4-2-7(3-5-8)12-6-9-13-14-10(17)15(9)11/h2-5,12H,6,11H2,1H3,(H,14,17) # SMILES : COc1ccc(cc1)NCc1n[nH]c(=S)n1N # Smarts: Unknown # Reference code: DUDCOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 18.64993609 34.34786675 38.17063676 C 16.48213318 34.79213935 39.20109344 H 15.47892968 34.43968619 39.43164402 C 17.34456768 33.95070557 38.50013451 H 16.99598312 32.95942606 38.20501371 H 19.04157507 32.68632047 37.03561990 O 16.14533365 36.97603748 40.28494346 C 19.06587505 35.63287780 38.56889078 C 18.20732282 36.47442927 39.26939934 H 18.53621564 37.46680554 39.57593294 C 16.90956207 36.06723924 39.59358736 C 14.82330625 36.58959474 40.63173636 H 14.39388483 37.43994378 41.17127852 H 14.81584976 35.70372964 41.28844593 H 14.21079961 36.38189709 39.73851485 S 23.91496983 31.41182740 33.57685254 N 20.56718161 31.78702029 35.58839868 N 21.42335130 31.14706451 34.72667390 N 22.42355300 32.94501690 35.28984486 N 23.36001506 33.96354134 35.45900196 C 22.59524250 31.80449307 34.49979570 C 21.20526461 32.87951795 35.92397463 C 20.68573548 33.93095687 36.84160510 H 21.48412563 34.18730941 37.56017499 H 20.50861812 34.85572359 36.25140760 H 21.17448687 30.24824486 34.33436968 H 24.26935971 33.49990568 35.57407857 H 23.42939806 34.47071749 34.57009835 H 20.07156968 35.98477828 38.34273331 NAME = C13H13BrO:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C13H13BrO/c1-9(14)13-11-7-3-2-5-10(11)6-4-8-12(13)15/h2-3,5,7,13H,1,4,6,8H2/t13-/m1/s1 # SMILES : BrC(=C)[C@H]1C(=O)CCCc2c1cccc2 # Smarts: Unknown # Reference code: LUPKOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 16.33511254 24.07483679 29.14218311 C 18.28454823 23.21747355 29.48071707 H 18.14403224 22.42911141 28.73924282 C 19.49259569 23.26250188 30.18925775 H 20.13225869 21.42242399 29.30656267 C 19.67381457 24.28375955 31.14520971 C 18.64334140 25.20661749 31.36470568 H 18.78535043 25.98595844 32.11580089 C 17.44510543 25.14292130 30.65836123 H 16.65870210 25.87250870 30.84999735 Br 20.28539117 22.17128215 33.67577423 O 23.18605471 23.53592130 31.99116036 C 20.56443162 22.24017898 29.89885262 H 20.90036884 21.78614469 30.84401102 C 21.78623967 22.81597118 29.15811909 H 21.53142473 23.03374405 28.11095628 H 22.58073863 22.05687912 29.15013690 C 22.32763722 24.10377455 29.82107485 H 23.37075716 24.27732699 29.53106049 C 22.26147359 23.96329283 31.32908077 C 20.78825404 24.00190390 33.41394819 H 21.72228845 24.96513153 29.50348234 C 20.94248420 24.44624228 31.98353040 H 21.11719001 25.53840197 32.04610598 C 20.96939780 24.78187769 34.47840556 H 20.85496532 24.41874010 35.49668915 H 21.25644592 25.82489309 34.33814050 NAME = C14H14ClNO2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H14ClNO2S/c1-10-7-8-14(11(2)9-10)19(17,18)16-13-6-4-3-5-12(13)15/h3-9,16H,1-2H3 # SMILES : Cc1ccc(c(c1)C)S(=O)(=O)Nc1ccccc1Cl # Smarts: Unknown # Reference code: TUNRUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 36.45465330 30.84643294 32.02459602 C 38.25429783 29.64720206 31.89124455 H 38.30847675 29.70238095 30.80511981 C 39.20737122 28.93288478 32.61831623 H 40.01561021 28.41672537 32.10153389 C 40.36127039 30.74564529 36.69131774 C 39.97202776 32.10206575 36.75803093 C 41.62198516 30.38000494 36.21317822 H 41.88523238 29.32515723 36.17926692 C 38.10683613 29.50953343 34.70582767 C 37.15240228 30.22336543 33.95415094 C 39.13234553 28.85401812 34.00543480 H 39.85760397 28.26917110 34.56652962 H 37.83922516 32.34698352 36.50586156 H 38.34191962 32.09769021 38.18443161 N 37.99031085 29.45391449 36.10149997 H 37.20508836 29.97795978 36.48719597 O 38.65927933 29.69601437 38.46168098 O 39.99698841 28.17060095 36.97384032 Cl 35.84309586 31.03466924 34.78138795 S 39.28170681 29.40941657 37.18643455 C 40.90975148 33.04711316 36.33047802 H 40.62884144 34.10153285 36.37654177 C 42.18127088 32.70695916 35.85049148 C 38.62733976 32.57391205 37.23941923 H 38.63653871 33.66080794 37.37972159 C 42.52542560 31.35299165 35.79776560 H 43.50662936 31.05306607 35.42854081 C 43.14954934 33.77721465 35.42668955 H 42.65812973 34.54246972 34.81114075 H 43.57239802 34.29058925 36.30327421 H 43.98502302 33.35936133 34.85246494 NAME = C11H12N2Se:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C11H12N2Se/c1-12-7-8-13(11(12)14)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3 # SMILES : [Se][C]1N(C=CN1C)Cc1ccccc1 # Smarts: Unknown # Reference code: NEVSOX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.89966712 46.04649301 43.56324507 H 39.14219983 45.03416848 43.85762561 C 36.54282507 45.48448774 42.84638008 H 35.69483379 45.77906676 43.47811388 H 36.86388320 44.46926789 43.10168759 H 36.21540355 45.52318580 41.80005691 Se 36.18609337 48.66909148 42.09148807 N 38.86129861 48.20529883 43.10180978 C 37.61194850 47.73184081 42.76305188 C 39.64790851 47.18059194 43.59862269 H 40.65948865 47.34807522 43.94334967 C 39.27106318 49.60078724 42.97838272 H 38.46419272 50.08243380 42.40255934 H 40.19517662 49.64340724 42.38515062 C 39.46539737 50.27071583 44.31712042 C 38.38286609 50.41591103 45.19700791 H 37.39822075 50.05030054 44.90104538 C 38.56207824 51.03068995 46.43443389 H 37.71364953 51.14253148 47.10964706 C 39.82093136 51.50994358 46.80835753 H 39.95715195 51.99206216 47.77632336 C 40.90106979 51.37113650 45.93720716 C 40.72201602 50.75138480 44.69826061 H 41.56829089 50.64406658 44.01687962 H 41.88556617 51.74314999 46.22111288 NAME = C18H14ClNO3:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H14ClNO3/c1-2-23-18(22)16-15(11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)20-17(16)21/h3-10H,2H2,1H3,(H,20,21) # SMILES : CCOC(=O)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl # Smarts: Unknown # Reference code: DUKKIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 32.36092470 31.81276635 15.55118983 H 30.84932903 32.05828957 16.47940563 C 31.45127456 33.77458623 15.27898316 H 30.81866288 33.49569149 14.42506481 H 30.91780988 34.52596872 15.87487641 H 32.36944859 34.23057269 14.89040506 C 32.45290981 37.55958077 16.13373433 H 31.94885104 38.24624842 15.45403417 C 31.88710691 37.26224481 17.37550149 H 30.93820942 37.71255536 17.66651083 O 35.03635145 31.27079390 19.17248786 O 34.47669656 32.68617724 16.23717172 O 32.48225221 32.90835108 17.32172680 C 35.03969150 32.48318142 19.37097051 C 34.43000276 33.48620990 18.49544407 C 34.41644032 34.82245467 18.79508387 C 35.06097845 35.29930168 20.00086481 H 34.67474301 37.40399820 19.68684798 C 33.82626366 32.97319430 17.21956771 C 33.74608838 35.78768394 17.88023015 C 34.30868731 36.08996997 16.63283389 H 35.24808177 35.62161170 16.34102989 C 33.66481786 36.97424350 15.76663586 H 34.11221996 37.20175678 14.79932039 C 32.53115957 36.38524927 18.24643011 H 32.08598134 36.14497139 19.21192161 Cl 35.81975054 38.74977543 21.92901274 N 35.63014516 33.02016323 20.51592584 H 36.04876790 32.32968801 21.13474897 C 35.12272087 36.66340745 20.34560466 C 35.75277610 37.06016589 21.51348726 C 36.34423294 36.11985977 22.36958178 H 36.83447223 36.45099452 23.28294771 C 36.30426266 34.77411453 22.04109170 H 36.76828563 34.03914853 22.69965034 C 35.67104613 34.35047733 20.86123044 NAME = C11H18O3(3):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C11H18O3/c1-5-6(2)7(3)10-9(12)8(4)11(13)14-10/h5-10,12H,1H2,2-4H3/t6-,7+,8-,9-,10+/m1/s1 # SMILES : C[C@H]([C@@H]1OC(=O)[C@@H]([C@H]1O)C)[C@@H](C=C)C # Smarts: Unknown # Reference code: DULDAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 12.56146965 25.90540271 21.61377053 C 13.12496821 24.84165784 20.65281412 H 14.22021196 24.96789274 20.61103084 C 12.52626762 24.81975488 19.24463679 H 11.43848060 24.68184787 19.37897128 C 13.02029810 23.58947261 18.41773804 H 12.85884339 22.71568849 19.07195495 C 12.10950959 23.39512827 17.23320080 H 11.05043974 23.28601653 17.49315188 C 12.44979368 23.34647580 15.94255110 H 13.48147335 23.44666551 15.60425649 H 11.69705824 23.19399269 15.16957559 C 14.50834650 23.63564087 18.06301974 H 14.75336496 24.47105749 17.39319263 O 12.20343744 22.80540129 23.32192488 C 12.50786824 23.73395163 22.61643434 C 12.60420945 25.21118287 22.97926757 H 13.62646319 25.35125748 23.37599700 C 11.58358785 25.66315284 24.01449162 H 10.55966122 25.56402493 23.62872856 H 11.65778252 25.05340588 24.92303188 O 13.35807545 27.08405553 21.51862245 H 12.90311619 27.79643565 21.99279121 H 11.51147556 26.12696378 21.34179923 C 12.75658814 26.15245272 18.52101775 H 12.21776757 26.97607687 19.00456201 H 12.40794686 26.08106652 17.48283344 H 13.81881892 26.43003085 18.50570382 H 11.74640614 26.71280616 24.29562607 H 14.81295125 22.70743102 17.56236821 H 15.12985087 23.73595851 18.96224746 NAME = C16H12O3:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C16H12O3/c1-10-6-2-3-7-11(10)16-15(18)14(17)12-8-4-5-9-13(12)19-16/h2-9,18H,1H3 # SMILES : Cc1ccccc1c1oc2ccccc2c(=O)c1O # Smarts: Unknown # Reference code: DUMFEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 43.13935685 34.67433080 38.42131559 H 41.30616888 35.46319009 40.18494519 C 42.62254811 36.85213482 43.01768800 C 41.64901034 36.38520638 42.11401314 C 42.03454744 35.83633840 40.90409217 H 42.31568847 37.28400051 43.96994123 H 40.59300786 36.45736113 42.37107098 C 43.85950812 35.16140024 39.31597186 C 45.30411814 35.13644446 39.12641488 C 46.17377101 35.64429689 40.05447015 O 45.69926056 34.54127741 37.98037551 C 47.64343793 35.63800596 40.00708531 C 48.37192826 36.17105589 38.91806608 C 49.77084621 36.10076360 38.97108435 C 50.44129407 35.53826391 40.05455594 C 47.70783178 36.83699686 37.74518500 H 44.82795958 34.29268442 37.57147027 H 48.42177842 37.47240534 37.20798121 H 46.86028657 37.46082087 38.05945685 H 47.30850361 36.09417814 37.04081777 H 50.34448276 36.51575820 38.14101494 H 51.53067736 35.50122815 40.05928819 O 45.69367743 36.16705646 41.23307934 C 44.35587832 36.21476963 41.48387622 C 43.97182334 36.77038707 42.71131784 C 49.71527780 35.03737379 41.13642165 C 48.32697593 35.09510179 41.11009240 H 44.74046454 37.12717253 43.39515936 H 50.22748506 34.60113521 41.99341303 H 47.74871109 34.70200929 41.94577956 NAME = C15H10ClFO2S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H10ClFO2S/c1-20(18)15-12-8-11(17)6-7-13(12)19-14(15)9-2-4-10(16)5-3-9/h2-8H,1H3/t20-/m1/s1 # SMILES : Clc1ccc(cc1)c1oc2c(c1[S@](=O)C)cc(cc2)F # Smarts: Unknown # Reference code: DUNJUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 41.70299046 17.39787387 21.36637159 S 43.87940517 18.68661293 28.23621537 F 45.15731362 14.92647286 32.43130360 O 43.47705703 14.81271172 27.26800025 O 44.99680245 18.97951388 29.18614835 C 43.72858224 16.90479648 28.10230712 C 44.07354406 15.97008641 29.14344217 C 44.51675697 16.07195960 30.47243552 H 44.71267109 17.02966097 30.94763770 C 44.73034210 14.87839882 31.14291915 C 44.53954497 13.61317378 30.57039636 C 44.11267250 13.50794294 29.24750513 H 43.96128999 12.54175561 28.77032785 C 43.89352353 14.69849550 28.56942600 C 43.38512221 16.16235026 26.98656706 C 42.96552040 16.48148562 25.63259737 C 42.96854071 15.47650915 24.64451810 H 43.28553327 14.46934982 24.90634534 C 42.18791018 17.04724027 22.99732491 C 42.58298765 15.75227416 23.33854528 H 42.59151512 14.96958413 22.58238451 C 42.17293499 18.06164367 23.95585562 H 41.85720509 19.06606175 23.68070443 C 42.55217474 17.77503380 25.26214438 H 42.52912940 18.57642497 25.99835903 C 42.31591458 18.93963648 29.15619518 H 42.26141819 20.01103234 29.38145877 H 41.47422241 18.63799473 28.52048853 H 42.33686521 18.35149218 30.08041392 NAME = C13H8BrNO:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C13H8BrNO/c14-11-3-1-9(2-4-11)13-7-10-8-15-6-5-12(10)16-13/h1-8H # SMILES : Brc1ccc(cc1)c1cc2c(o1)ccnc2 # Smarts: Unknown # Reference code: NEZSAO # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 25.57361505 27.15422462 21.95390179 N 28.51518046 26.60450945 19.13755543 C 26.21410582 26.65187575 23.08318988 C 26.45549035 27.03063147 20.92178546 C 26.25903678 27.39869326 19.60087825 H 25.33364875 27.84495671 19.24202732 C 27.34380332 27.15381888 18.75457140 H 27.26981483 27.41543467 17.69716987 C 28.67288616 26.26078697 20.41742973 H 29.63311186 25.81863704 20.69428996 C 27.65924022 26.45416370 21.36982416 C 27.47724976 26.21881732 22.77077164 H 28.19380393 25.78364968 23.45768155 Br 22.99115743 26.77688182 28.32393560 C 25.45114764 26.68369103 24.31757944 C 24.14284966 27.19965726 24.34660414 H 23.69551007 27.58116490 23.43095547 C 23.41066050 27.22972847 25.53018538 C 23.98556349 26.74061072 26.70199575 C 25.28246051 26.22301601 26.70302391 H 25.72159908 25.84378554 27.62360983 C 26.00520304 26.19723990 25.51643400 H 27.01609134 25.79124679 25.52631484 NAME = C15H20O3(4):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H20O3/c1-14(2,3)18-13(17)15(4,5)12(16)11-9-7-6-8-10-11/h6-10H,1-5H3 # SMILES : O=C(C(C(=O)OC(C)(C)C)(C)C)c1ccccc1 # Smarts: Unknown # Reference code: DUPKUV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 32, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.54971468 23.81869820 22.49128079 C 32.42531121 23.26786494 24.38976536 H 31.81397869 23.96322338 24.96500459 H 33.48612699 22.50833970 26.11829728 C 35.97483417 19.62641237 24.40922315 C 36.60193906 18.71081524 25.48061218 H 35.83134100 18.23061942 26.09342266 H 37.20832949 17.93515525 24.99457536 H 37.24403932 19.29914332 26.14572453 C 37.09524166 20.30963303 23.60195302 H 37.71252689 19.54814534 23.11030364 C 35.12351389 18.72059577 23.50491057 O 35.45060880 18.33857112 22.39765915 O 33.99118902 18.38668738 24.15705495 C 32.95965698 17.50478131 23.55147767 C 31.89664612 17.45702912 24.64813211 H 32.31122941 17.03614359 25.57288806 H 31.52093395 18.46490788 24.86532119 H 31.05309016 16.83157239 24.32892179 C 33.54999736 16.11724478 23.29637728 H 34.00722657 15.72113810 24.21268218 H 32.74793000 15.43031549 22.99412446 H 34.30549274 16.14088287 22.50459331 C 32.40319844 18.15302218 22.28249467 H 32.05085536 19.17067264 22.49430835 H 33.15570808 18.19482088 21.48834323 H 31.54893252 17.56498917 21.92074619 C 33.35390402 22.46087861 25.03824269 C 34.14757151 21.55382842 24.31669770 C 33.98896642 21.48057155 22.92343790 H 34.58073904 20.79007771 22.32589707 C 33.06073066 22.29238478 22.27283777 H 32.95080758 22.22402970 21.19068332 C 35.11071114 20.71125413 25.10804180 O 35.24199829 20.90491909 26.30750361 H 37.72918326 20.89519350 24.27988791 H 36.71245447 20.98159007 22.82604796 NAME = C18H16ClNO2S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H16ClNO2S/c1-2-22-18(21)17-16(12-7-9-14(19)10-8-12)20-15-6-4-3-5-13(15)11-23-17/h3-10,20H,2,11H2,1H3 # SMILES : CCOC(=O)C1=C(Nc2c(CS1)cccc2)c1ccc(cc1)Cl # Smarts: Unknown # Reference code: DUQNIN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 31.07879318 42.75902859 36.99477559 H 31.66455718 43.39007537 39.30594567 C 30.06004832 44.62225499 36.57621332 H 29.77978785 44.35255863 35.55912945 C 29.70294317 45.86211912 37.09990379 H 29.14385911 46.56798286 36.48352858 C 29.63443369 47.60316445 38.88972616 H 29.01494983 48.11032760 38.13904055 H 30.49124113 48.25269104 39.11067558 S 28.62775242 47.55194526 40.43317827 C 29.93654431 47.42515853 41.61301287 C 30.93824752 46.49041777 41.54053304 N 31.16633450 45.56773720 40.53509641 H 31.80953722 44.84504448 40.84496661 C 30.74457432 45.34062221 39.21399839 C 31.11411840 44.09254321 38.67631435 C 30.04331493 46.25548427 38.39980120 C 29.95690241 48.45441209 42.68166587 O 28.68721151 48.82656835 43.00934967 O 30.95133392 48.92836492 43.20638107 C 28.56671555 49.87096975 44.00666333 H 29.40080046 50.57387205 43.88445812 H 27.62449518 50.37446850 43.75726230 C 28.53591052 49.29423000 45.41189295 H 27.72742494 48.55903034 45.51649862 H 28.36294163 50.09862220 46.14031638 H 29.49013751 48.81206508 45.65768571 C 31.92197940 46.31060831 42.64819876 C 31.48683643 45.94633172 43.92938269 H 30.41973971 45.83275025 44.11980361 C 32.39826320 45.73115179 44.95827565 H 32.05902081 45.44633337 45.95236737 C 33.76215663 45.88006934 44.70230368 C 34.22075110 46.23200311 43.43302839 H 35.28735543 46.35189727 43.25309895 C 33.29686190 46.43779286 42.41085744 H 33.64907720 46.73400151 41.42253275 Cl 34.90862406 45.61592429 45.98512221 NAME = C11H12N2O4S:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H12N2O4S/c1-14-7-4-6(10-12-13-11(18)17-10)5-8(15-2)9(7)16-3/h4-5H,1-3H3,(H,13,18) # SMILES : COc1cc(cc(c1OC)OC)c1n[nH]c(=S)o1 # Smarts: Unknown # Reference code: DUVJAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.04972542 31.13616620 24.24555589 C 21.89738999 31.25932621 23.14729901 C 21.82306850 30.71361224 25.30310507 C 21.20226510 30.49736236 26.59554792 C 19.82691136 30.71588539 26.74865469 H 19.23971393 31.04486242 25.89651801 H 17.07174003 30.35388668 26.37351390 C 19.23548427 30.50483710 27.99841514 C 20.01622158 30.07407853 29.09028856 C 21.40242015 29.86547576 28.91688566 O 17.91343375 30.68586881 28.26472952 O 19.42691359 29.78688850 30.28951972 C 17.07107337 31.09394788 27.18860820 H 16.06531232 31.16392708 27.61363732 H 17.36899383 32.07685726 26.79120914 C 19.32570927 30.89857214 31.19338164 H 18.71393990 31.70428053 30.76020263 H 18.83741035 30.51297896 32.09438554 H 20.32321069 31.28485788 31.45277286 N 23.10592670 30.89589043 23.65590551 H 23.97150741 30.86556644 23.13255407 N 23.07740723 30.55715572 24.98126309 C 21.99648952 30.07374355 27.67095093 H 23.05995787 29.91742099 27.51372392 O 22.06924990 29.46127894 30.03216823 C 23.46700340 29.20972053 29.91028572 H 24.01791961 30.11778343 29.61856182 H 23.79558231 28.88877923 30.90339139 H 23.67015700 28.40905517 29.18220353 NAME = C19H13NO3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C19H13NO3/c21-18-15-10-4-8-14-9-5-11-16(17(14)15)20(18)19(22)23-12-13-6-2-1-3-7-13/h1-11H,12H2 # SMILES : O=C(n1c(=O)c2c3c1cccc3ccc2)OCc1ccccc1 # Smarts: Unknown # Reference code: DUXXIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 5.04734175 16.00318917 28.17913851 H 5.01699321 13.91447529 27.64317239 H 3.96862332 16.11218594 28.13143970 C 1.59609439 21.40916219 25.75171994 C 2.26695793 22.54699996 25.30096482 C 3.20764353 23.17176473 26.12345820 H 0.86325644 20.91732368 25.11208169 H 2.05751511 22.94789894 24.30917340 H 3.73344645 24.06074975 25.77519999 O 3.34806500 18.33160138 28.62333211 O 4.39103906 20.26690736 29.23572667 N 5.63838413 18.41895131 28.83790854 C 5.86987318 17.06138994 28.50629203 C 4.35010060 18.97398036 28.87742351 C 3.10608797 20.96361014 29.21755058 C 2.80245230 21.51916478 27.85331039 C 1.86524948 20.89569380 27.02102264 C 3.47174481 22.66116255 27.39317661 H 2.32206390 20.27640075 29.55579343 H 3.24514888 21.76235524 29.95478665 H 1.35664085 19.99703376 27.37016710 H 4.20916320 23.14633346 28.03442307 C 9.30898513 15.64280423 28.37750123 C 7.03499186 14.54321474 27.94229823 C 7.89348723 15.62724775 28.27783065 H 9.87331526 14.72979165 28.18245720 H 7.45069514 13.56057299 27.71944013 O 7.07302721 20.25023503 29.40387119 C 6.92176016 19.09041393 29.09644726 C 7.93834037 18.02936723 28.89400599 C 9.31801412 18.02634682 28.98638017 C 9.98791920 16.80855041 28.72090222 C 7.26322975 16.85467523 28.54868160 H 9.87208943 18.92568105 29.25314476 H 11.07541354 16.78289172 28.78795370 NAME = C11H16N2O4PS:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C11H16N2O4PS/c1-8-7-9(2)17-18(19,16-8)12-10-3-5-11(6-4-10)13(14)15/h3-6,8-9,12,18H,7H2,1-2H3/t8-,9+ # SMILES : C[C@@H]1C[C@H](C)O[P@@](O1)([S])Nc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: DUYQEU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 40.74865019 33.12959851 31.38174869 O 39.38211038 32.28279835 31.45088833 O 41.19487854 33.10926141 29.83472330 C 39.55564053 35.36587006 32.55967257 N 40.21996403 34.75576721 31.49800779 C 40.18139901 33.22387898 28.77292987 H 39.80949590 34.26317747 28.78872362 C 39.50996860 36.77409420 32.61091353 H 40.02207024 37.35650244 31.84347060 C 38.37128697 32.48539341 30.40481569 H 38.01392496 33.52583944 30.49150144 C 38.90251382 34.62344901 33.56347667 H 38.94217889 33.53668921 33.55272204 C 38.82267147 37.42563399 33.62114806 H 38.77977740 38.51110077 33.67013230 C 39.01876371 32.27069145 29.03932854 H 38.26000594 32.42278695 28.25729989 H 39.36915782 31.22938548 28.96247614 C 38.21493421 35.27638251 34.57589963 C 38.17271892 36.67050132 34.59895033 C 40.90480747 32.95395897 27.46860034 H 41.74566468 33.64666998 27.34351265 H 40.21856855 33.08521037 26.62136012 H 41.29502143 31.92828130 27.44798977 C 37.24175578 31.52243597 30.70996766 H 36.84746237 31.70223102 31.71732223 H 36.42367561 31.65837903 29.99023283 H 40.77992025 35.39294720 30.93629575 H 37.70841586 34.71779790 35.35952980 N 37.43796260 37.35482446 35.66715364 O 36.86807184 36.65668521 36.51298306 O 37.42910047 38.59125527 35.65836566 S 42.07203040 32.52910181 32.61470615 NAME = C36H41N2O2P:GW5000.v0 # Number of atoms: 82 # Common name: Unknown # InChI=1S/C36H41N2O2P/c1-25(2)38(26(3)4)35(39)33-31(36-37(6)27(5)34(40-36)28-17-10-7-11-18-28)23-16-24-32(33)41(29-19-12-8-13-20-29)30-21-14-9-15-22-30/h7-27,34,36H,1-6H3/t27-,34-,36-/m0/s1 # SMILES : CC(N(C(=O)c1c(cccc1[C@@H]1O[C@@H]([C@@H](N1C)C)c1ccccc1)P(c1ccccc1)c1ccccc1)C(C)C)C # Smarts: Unknown # Reference code: UBUTIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 39.39383336 26.49880850 35.06301840 H 38.85558709 25.63672424 35.48055689 H 39.38869347 26.40580218 33.96889354 H 38.85654522 27.41242052 35.33982350 H 40.41183883 27.51756559 37.49558535 C 39.10858375 30.11614751 30.84637358 H 38.33584149 29.48509763 31.34308851 H 39.75852479 28.13340264 30.20983172 C 39.03867660 31.54374444 32.84861531 H 38.45919799 32.34173983 32.36970823 H 39.68653922 32.00090788 33.60647549 H 38.33822139 30.85716084 33.36746941 C 38.42023761 31.00705202 29.82402931 H 37.64216760 31.61722909 30.30101981 H 37.93217779 30.40138682 29.04911231 H 39.14075690 31.67458000 29.33616641 H 39.43606104 28.23857521 27.86116079 P 43.70838400 29.77036764 36.85655734 O 40.39983496 29.27819120 35.80147717 O 41.22057736 29.12370952 31.30836426 N 41.65361080 27.56154291 34.93527489 C 43.31556156 30.48497155 35.19918814 C 42.24163269 29.92121035 34.47519393 C 41.89021172 30.43561172 33.21841837 C 42.62125573 31.49596508 32.67467681 H 42.31756404 31.89598707 31.70818289 C 43.69637802 32.03918333 33.37038810 H 44.26476209 32.86558741 32.94324608 C 44.03905887 31.53789786 34.62699025 H 44.87324903 31.97663053 35.17333400 C 41.35865248 28.87733174 35.12855174 C 40.83048340 26.52164666 35.59817500 H 41.30079100 25.57264881 35.30533648 C 40.90584159 26.61230000 37.12710792 H 41.95044941 26.63055237 37.46287460 H 40.41491722 25.73613649 37.57278501 C 42.80425851 27.11753348 34.12025112 H 43.26596143 28.03935050 33.74560680 C 42.35563096 26.30192508 32.90312013 H 41.85869601 25.36591433 33.19540975 H 43.23027115 26.03248108 32.29599926 H 41.67680019 26.88812015 32.27280243 C 43.85281800 26.38467484 34.96606112 H 44.14504289 26.99432158 35.83001657 H 44.74582506 26.18518598 34.35864420 H 43.48416400 25.41604437 35.33279621 C 40.73482862 29.85286577 32.44046716 H 40.15449243 29.15961726 33.09129255 C 40.20228944 29.14118992 30.29304618 C 40.79996458 29.50301613 28.95414250 C 40.25558880 28.95631797 27.78603490 C 40.74934148 29.31525790 26.53171791 H 40.31461511 28.87990750 25.63174901 C 41.80703518 30.22066973 26.43204078 H 42.19996584 30.49893548 25.45415847 C 42.36717011 30.75696233 27.59344456 H 43.20170849 31.45517089 27.52344616 C 41.86752136 30.40051666 28.84585720 H 42.31212462 30.80264262 29.75370574 C 45.37330928 30.48360748 37.17755335 C 46.46916630 29.79647998 36.62965483 H 46.29652795 28.88920044 36.04742505 C 47.76905179 30.26202075 36.81911244 H 48.60841057 29.72105517 36.38149794 C 47.99555994 31.41143098 37.58061713 H 49.01217445 31.77128811 37.73906896 C 46.91479638 32.09196738 38.14331099 H 47.08515643 32.98817169 38.74066607 C 45.61081212 31.63533989 37.94057686 H 44.77274351 32.17850481 38.37654083 C 42.63105980 30.74236656 37.98131737 C 41.85055266 31.83470450 37.58319118 H 41.86688012 32.16491744 36.54562227 C 41.03853449 32.49397506 38.50692873 C 41.00124612 32.07586588 39.83777640 C 41.77330307 30.98435540 40.24259761 H 41.74263443 30.64515276 41.27825756 C 42.57279819 30.31545171 39.31745195 H 43.15960065 29.45022608 39.63140814 H 40.42937589 33.33802102 38.18249778 H 40.36499206 32.59229878 40.55658854 NAME = C15H12N2O2S:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H12N2O2S/c18-17(19)12-6-7-15-13(8-12)14(10-20-15)16-9-11-4-2-1-3-5-11/h1-8,10,16H,9H2 # SMILES : O=N(=O)c1ccc2c(c1)c(NCc1ccccc1)cs2 # Smarts: Unknown # Reference code: DUZFAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 56.43842810 52.13145393 51.68646494 H 56.60625783 51.94173732 50.63237826 C 56.45590319 51.93801126 54.16662185 C 56.05899704 52.55453235 56.45322880 H 56.11429180 52.37114202 57.52297718 C 56.55602737 51.64519326 55.53355279 H 57.01823927 50.71876714 55.87155586 N 55.34227586 54.33624790 51.60032348 H 54.65951077 54.86798160 52.12612184 C 55.84996302 53.23301473 52.26304149 C 55.85370490 53.14271739 53.70706840 H 54.90805529 55.00539400 54.36650538 C 55.11889436 54.30249713 50.16532371 H 54.47878953 55.16354112 49.92191244 H 54.55636907 53.39655453 49.86732261 C 56.39069958 54.38202694 49.33865482 C 56.44047325 53.76517425 48.08365653 H 55.57552321 53.20280930 47.72551514 C 57.58446490 53.85716139 47.28987522 H 57.60837597 53.37116188 46.31444591 C 57.51197706 55.08290189 49.79429903 H 57.48289515 55.54701956 50.78021445 O 54.43811375 55.75005112 56.55507323 O 55.06110710 54.42079522 58.17540590 N 54.95265788 54.70983829 56.98018114 C 55.36278679 54.05648136 54.64594675 C 55.47177048 53.74598285 55.99430859 C 58.69855310 54.56106438 47.74984392 H 59.59605282 54.62857567 47.13532161 C 58.65894298 55.17064025 49.00546731 H 59.52810232 55.71513319 49.37484369 NAME = C13H22O2(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,11,15H,5,8-9H2,1-4H3/b7-6+/t11-,13+/m0/s1 # SMILES : CC(=O)/C=C/[C@H]1C(C)(C)CCC[C@@]1(C)O # Smarts: Unknown # Reference code: DUZPUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 26.05814994 24.38769442 27.21340208 C 27.85643743 24.59874543 29.31353398 C 28.76239663 24.30503108 28.36471963 C 29.53603383 23.04842722 28.27641739 C 29.32235955 21.96301501 29.31750503 C 24.86479437 24.52554565 29.68101451 H 27.65812310 23.87868351 30.11045197 H 29.52710765 22.33696819 30.33064334 H 29.99189304 21.12658503 29.09667793 H 28.28202439 21.60761794 29.30762433 H 24.86485568 24.67119081 30.76614122 H 25.34563702 23.55930612 29.47617851 H 23.82334353 24.45027776 29.33676449 C 25.56074766 25.34232175 27.42814034 H 28.98379606 25.01807676 27.56580535 H 26.06599220 26.12448817 26.84282211 H 24.52564130 25.26911659 27.06515922 C 25.57276992 25.67020907 28.93116088 C 24.81193393 26.99956134 29.13509316 C 24.93971057 27.58378202 30.54040975 C 26.40760516 27.82707293 30.87881989 C 27.26564008 26.55487615 30.77463395 O 26.84894185 25.59302987 31.77435481 C 27.07147048 25.87177874 29.38354080 C 28.74385616 26.89815534 30.99084503 H 25.19367900 27.73726941 28.40757209 H 23.75315229 26.83736326 28.87934620 H 24.37821998 28.52699414 30.60764965 H 24.49530119 26.90342085 31.28198272 H 26.82292897 28.58738920 30.19621512 H 26.51746262 28.23726925 31.89648538 H 27.06405102 25.96888078 32.64253057 H 27.50311099 26.57691365 28.65322610 H 28.87844464 27.40790931 31.95703957 H 29.36152829 25.99193141 30.98837343 H 29.11901466 27.56999678 30.20683839 NAME = C10H18N2O2(3):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C10H18N2O2/c1-4-14-10(7-5-6-8(7)10)11-9(13)12(2)3/h7-8H,4-6H2,1-3H3,(H,11,13)/t7-,8+,10+ # SMILES : CCO[C@]1(NC(=O)N(C)C)[C@@H]2[C@H]1CC2 # Smarts: Unknown # Reference code: EBCPUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.42926502 24.60993329 28.37446044 N 43.70170045 24.35859605 28.63554586 N 42.82978558 25.39817934 26.73168418 C 42.85893178 22.42221167 30.09535894 C 42.82737460 21.54698599 28.84210187 C 44.38987527 21.51790258 28.83130865 C 44.40843427 22.38525720 30.09066988 C 43.66021224 23.67409880 29.88852715 C 42.57104232 24.78674995 27.94943412 C 41.73423010 26.06472432 26.05099378 C 44.16416179 25.59325223 26.19856380 C 42.68064809 25.35851870 31.29345132 H 42.17514633 22.36196432 30.93963036 H 45.09382743 22.30397188 30.93249700 H 42.40400692 20.55560843 29.04210179 H 42.31753623 21.97494060 27.96948734 H 44.78731541 20.51254740 29.01292885 H 44.88931464 21.93426361 27.94409264 H 44.61170287 24.70032651 28.35160602 H 42.62428688 26.13355918 30.51064411 H 41.73896346 24.78846343 31.25094380 H 41.86997385 27.15939247 26.04492332 H 41.65602577 25.71785642 25.00945098 H 40.80844060 25.82197950 26.57990208 H 44.76752764 24.67926010 26.29061558 H 44.08707696 25.81808207 25.12775731 H 44.70649020 26.43166077 26.67406402 C 42.89689589 25.98336786 32.65678601 H 42.92587925 25.21577160 33.44120909 H 43.84298683 26.54004418 32.68708913 H 42.08052846 26.68143353 32.88619083 NAME = C16H17NO4S(3):GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H17NO4S/c1-22(21,12-5-3-2-4-6-12)17-15(18)13-10-7-8-11(9-10)14(13)16(19)20/h2-8,10-11,13-14H,9H2,1H3,(H,19,20)/t10-,11+,13+,14+/m1/s1 # SMILES : O=C([C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)O)C2)[N][S@](c1ccccc1)([O])C # Smarts: Unknown # Reference code: EBEJIF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.96312002 23.42908597 20.19190690 H 20.73585745 22.21275431 17.83731577 H 20.92764832 21.55860631 21.31272482 H 21.41615508 24.73625874 18.44394045 H 21.57089336 24.50261118 13.82031425 H 20.40246074 24.12003136 20.81816903 O 24.85729491 23.80014731 17.57843593 C 21.74638611 23.82803565 18.95775158 C 23.26502192 23.88229963 19.41127373 C 21.74098725 22.49870187 18.17272736 C 22.20987581 21.66528825 19.38356152 C 23.58002960 22.39969109 19.69016167 H 22.44437200 22.48002632 17.32910703 H 24.33416662 22.04623892 18.97049217 H 22.31540530 20.58484364 19.25070224 O 24.37614366 20.80347945 21.25291953 C 24.10659412 22.13298051 21.07697818 O 24.28272915 22.94696177 21.95976868 H 24.70953599 20.72357470 22.16739015 S 24.70645503 26.55936983 17.02102475 C 23.89718505 28.15110695 16.99843890 O 26.14998788 26.76569196 17.03270438 C 22.92542924 25.40263155 15.23025043 C 24.13528379 24.47822568 18.30991450 N 23.95468289 25.85363519 18.20737716 C 22.58877054 24.84900829 13.99674041 C 23.55617634 24.72787969 12.99550623 C 24.86430247 25.15721894 13.22483092 C 24.23742281 25.83217354 15.44130763 C 25.21432649 25.71468947 14.45522714 H 25.61981659 25.05144335 12.44693098 H 23.37226009 24.50177077 20.30946907 H 22.18510227 25.47813479 16.02607126 H 24.11490383 28.61453313 17.96695798 H 24.33330711 28.73095682 16.17844800 H 23.28903965 24.28917198 12.03444648 H 22.81929466 28.01842002 16.86891645 H 26.23196152 26.03810901 14.66742522 NAME = C6Cl3I3:GW5000.v0 # Number of atoms: 12 # Common name: Unknown # InChI=1S/C6Cl3I3/c7-1-4(10)2(8)6(12)3(9)5(1)11 # SMILES : Clc1c(I)c(Cl)c(c(c1I)Cl)I # Smarts: Unknown # Reference code: UCEPAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 229, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) I 25.28819958 27.66706464 20.61081655 Cl 24.08103295 27.36382071 17.51919129 C 24.80861161 29.25148065 19.32412738 C 24.30446357 28.99161352 18.03694345 I 23.22921753 29.65384922 15.25273126 Cl 23.77442563 32.67934924 16.53929445 I 24.94215122 33.63072720 19.51211214 C 23.98145508 30.05047080 17.16916738 C 24.16673936 31.37748319 17.59717345 C 24.66985553 31.64971820 18.88218460 C 24.98878260 30.58262434 19.74133507 NAME = C11H16N2O2S2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C11H16N2O2S2/c1-3-8-12-11(16)13-17(14,15)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H2,12,13,16) # SMILES : CCCNC(=S)NS(=O)(=O)c1ccccc1C # Smarts: Unknown # Reference code: UCISII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 18.62484766 34.75822993 35.95383271 O 17.34806922 36.18659216 37.59353955 H 17.93707320 34.34500458 39.24384920 S 19.82387590 32.73646931 40.19682310 N 20.15356803 32.81329673 37.52423504 H 19.80327229 33.16447332 36.63227275 C 19.49767855 33.20498257 38.63056397 C 21.40826954 32.07799856 37.53931036 H 21.39925311 31.43450786 38.42939584 H 21.42508708 31.42956023 36.65116651 C 22.63419681 32.99954500 37.56041136 H 22.54829716 33.67100116 38.42778231 H 22.61944661 33.64308345 36.66733480 C 23.94235280 32.21313990 37.62483779 H 24.80888741 32.88681699 37.63056160 H 23.99338760 31.59872677 38.53467869 H 24.05262614 31.53966886 36.76240980 N 18.42537754 34.08675909 38.38767047 C 20.02420225 36.21228419 37.62617606 C 20.29137813 36.77629166 38.89238200 C 21.53909923 37.39581656 39.04751192 H 21.77744674 37.83971636 40.01469496 C 22.47146941 37.45999666 38.01340113 H 23.42942476 37.95199258 38.18089032 C 22.17734691 36.90133166 36.77091745 H 22.89587671 36.95013739 35.95376625 C 20.95047989 36.27225010 36.58043719 H 20.69432623 35.82327821 35.62329153 C 19.34404034 36.73019615 40.05969826 H 18.31542078 36.96942413 39.76460758 H 19.34764929 35.73089997 40.52405767 H 19.65842232 37.44562375 40.82799213 NAME = C13H14N4O2(3):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H14N4O2/c1-9(2)10-3-13(18,19)4-11(5-14,6-15)12(10,7-16)8-17/h9-10,18-19H,3-4H2,1-2H3/t10-/m0/s1 # SMILES : N#CC1(C#N)[C@@H](CC(CC1(C#N)C#N)(O)O)C(C)C # Smarts: Unknown # Reference code: ECAQEE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 43, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 10.73036981 20.73589415 30.28722415 C 10.33870987 23.60100810 30.80684435 C 11.72906404 23.45874534 31.26961129 C 11.04198540 21.80240426 33.12240017 C 11.98178593 20.88715645 30.93740811 C 11.72211859 23.19997997 32.85907689 C 11.87992090 20.70879193 32.45561312 C 12.48040295 22.29281911 30.55766214 C 13.12052492 23.23588917 33.31491329 N 9.24498049 23.74156455 30.44485077 C 10.67438899 21.53277122 34.60503574 C 11.85606238 21.21918556 35.53090464 C 9.61240600 20.42576812 34.67878317 H 10.08321001 21.87864358 32.58435774 H 12.38802546 22.43515342 29.47343658 H 13.54085452 22.37058871 30.82569892 H 11.43205028 19.72391819 32.64931051 H 10.19473520 22.45414952 34.97220782 H 12.89619698 20.67532884 32.87121772 H 12.90920266 19.92427866 29.52273419 H 11.48889579 21.06697334 36.55418708 H 8.74990591 20.64733925 34.03513397 H 9.24324852 20.32550991 35.70742294 H 12.59581330 22.02704049 35.56934253 H 10.35439486 19.87988532 30.55468084 H 10.01563543 19.44571185 34.38528137 H 12.37827213 20.29908613 35.23320612 C 10.97834569 24.27885066 33.52139304 C 12.43317301 24.71570903 30.97173909 N 10.36739074 25.11882707 34.04006936 N 14.23843599 23.23491268 33.62917718 N 13.02445944 25.68320370 30.72249376 NAME = C4H8I4Si:GW5000.v0 # Number of atoms: 17 # Common name: Unknown # InChI=1S/C4H8I4Si/c5-1-9(2-6,3-7)4-8/h1-4H2 # SMILES : IC[Si](CI)(CI)CI # Smarts: Unknown # Reference code: ECUFAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 205, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 54.82042671 55.61834377 56.98752443 H 55.33220215 56.34356642 57.62922079 H 55.56552611 54.98310788 56.49839700 C 52.83309518 55.12248552 54.69825775 H 52.19564941 54.46207993 55.29444771 H 53.55931031 54.51751003 54.14480327 I 53.73524924 54.31579456 58.33921174 H 54.05839645 58.12737018 53.91218677 Si 53.66619501 56.45301740 55.74779758 C 54.67654364 57.62174886 54.66180644 H 55.21539299 58.37241320 55.24840514 C 52.33423682 57.44896494 56.64216722 H 51.71346722 56.82102091 57.29018751 H 51.68911386 57.99654163 55.94795316 I 53.19842166 58.94906659 57.94755153 I 56.19354902 56.55711656 53.53631713 NAME = C15H15N3S2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H15N3S2/c1-12(14-8-5-9-16-10-14)17-18-15(19)20-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,18,19)/b17-12+ # SMILES : S=C(N/N=C(/c1cccnc1)\C)SCc1ccccc1 # Smarts: Unknown # Reference code: EDETUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.22187576 25.79186991 20.65239125 H 19.82418424 26.39032181 22.91844535 H 20.17394056 25.69532563 20.94899804 H 21.76658329 24.92142701 21.05100182 H 21.24996298 25.72571324 19.55383046 C 21.12229945 27.93487363 22.10870937 C 21.44500738 29.30420895 22.23816469 N 20.87024007 30.13179667 23.11112558 C 19.92128966 29.62599769 23.91636300 C 19.51273678 28.29442604 23.87064087 C 20.11891643 27.43894669 22.95436208 H 22.20650473 29.73321047 21.58478644 H 19.47017236 30.32390215 24.62537923 H 18.73749330 27.93175461 24.54492967 S 25.70839035 26.33235988 18.23156726 N 23.66636073 26.81312514 19.81369834 H 23.34917541 25.91048232 19.45092761 H 26.77018601 29.05857425 18.09380375 H 26.53090659 31.53571409 18.08226581 C 24.87706497 27.24977341 19.33335209 S 25.34597165 28.79868520 20.02015404 C 26.94952514 29.07648959 19.17540469 C 27.49959579 30.39741999 19.63804893 C 28.33413627 30.46880972 20.76140555 C 28.84581929 31.69329436 21.19010216 C 28.52638745 32.86513806 20.50177588 C 27.69308219 32.80541783 19.38321847 C 27.18245813 31.57995032 18.95630847 N 22.97087898 27.53396445 20.70967180 H 27.61439039 28.24122205 19.42560775 H 28.58473169 29.55432758 21.30116654 H 29.49740784 31.73237816 22.06300866 H 28.92736133 33.82216118 20.83509233 H 27.44119582 33.71612081 18.83986949 NAME = C12H19NOPS:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H19NOPS/c1-7(2)14-15(16)11-5-10(6-13)12(15)9(4)8(11)3/h7,10-12,15H,5H2,1-4H3/t10-,11+,12+/m0/s1 # SMILES : N#C[C@@H]1C[C@H]2[P@@]([C@@H]1C(=C2C)C)([S])OC(C)C # Smarts: Unknown # Reference code: EDIKAD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 64.32923438 74.68055732 66.71800798 C 64.63185329 75.63390384 69.25205108 C 65.71814717 74.50405748 69.19626518 C 66.23134669 74.22064755 70.53012275 C 63.95182989 74.57292807 65.30790090 C 63.34402198 73.19176556 65.13700757 C 65.17013883 74.82085020 64.42937987 H 63.70232229 75.33393757 69.74321223 H 65.26945200 73.58162362 68.80159183 H 63.19410777 75.34976464 65.12081709 H 64.08124163 72.40716736 65.35694990 H 62.99850437 73.05837286 64.10332851 H 62.48509263 73.06108706 65.80630162 H 65.55374212 75.84051836 64.56712890 H 65.97139508 74.10504602 64.66008864 S 63.36860037 77.54732237 66.83589015 P 64.51731739 76.11762760 67.46027220 C 66.22505678 77.34081034 68.89997805 C 65.27494267 76.90377682 69.76577074 C 66.34372681 76.40770528 67.71423748 C 64.81791981 77.51583193 71.04609144 H 65.37144852 78.42868032 71.29266393 H 64.93536910 76.80933492 71.88145105 H 63.74901862 77.77424651 70.98665440 N 66.63267666 74.01050779 71.60138466 C 66.82906541 75.02331668 68.21209145 H 67.79105445 75.12474246 68.72815120 H 66.95382342 74.31598874 67.38363206 C 67.06285259 78.57160474 68.98175991 H 66.89981284 76.80343988 66.85932737 H 66.89280664 79.13300138 69.90712813 H 66.83844677 79.23933982 68.13491786 H 68.13503676 78.32962837 68.92323004 NAME = C8H11ClN4O:GW5000.v0 # Number of atoms: 25 # Common name: Unknown # InChI=1S/C8H11ClN4O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H2,10,11,12) # SMILES : Clc1cc(nc(n1)N)N1CCOCC1 # Smarts: Unknown # Reference code: LUPVOH01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 95, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.89668447 24.65956067 28.87556799 N 12.13571640 25.96699863 28.56151111 N 10.64586882 24.37456345 29.30218394 C 10.44877246 23.09345373 29.56499230 Cl 8.85459188 22.66350727 30.14576392 C 11.38986224 22.08509605 29.42860984 C 12.66170345 22.50162991 28.96267609 N 13.69031168 21.62177900 28.73960356 C 13.61624443 20.21301992 29.09893711 C 14.42194227 19.37678484 28.10525207 C 15.05026684 22.10697098 28.51396111 H 11.14131550 21.06346375 29.68815809 H 14.00342452 20.05398593 30.12301148 H 12.57613122 19.87163143 29.07224460 H 13.92414605 19.40382541 27.11614352 H 14.47392585 18.33449788 28.44479960 H 15.31524609 21.26135893 26.53928954 H 14.98817915 23.12670593 28.12171995 H 15.59945105 22.13946901 29.47373719 H 13.09728597 26.25342329 28.44146410 H 11.45808473 26.64907630 28.87371251 O 15.76437776 19.83139514 27.98328038 C 15.77882957 21.18985126 27.54218396 H 16.83462552 21.47810936 27.46403522 NAME = C12H22Br2NOP:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C12H22Br2NOP/c1-7(2)15(8(3)4)17(16)11(13)9(5)10(6)12(17)14/h7-8,11-12H,1-6H3/t11-,12+,17+ # SMILES : CC(N([P@]1(=O)[C@@H](Br)C(=C([C@H]1Br)C)C)C(C)C)C # Smarts: Unknown # Reference code: EDUWIJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) P 35.06738594 30.43129946 39.50346845 O 33.84255409 29.81486898 38.94098500 C 36.05846269 30.58005348 36.95684985 C 34.80943778 30.98348501 36.16622189 C 36.31405591 29.06861127 36.92149585 H 34.90905178 30.66900026 35.11760481 H 33.91306858 30.51867217 36.59198179 H 36.38636823 28.72423383 35.88087820 H 35.49643295 28.51396509 37.40040878 Br 33.13848333 31.53731078 41.73519842 N 36.05233931 31.13948265 38.34180853 C 34.91736138 31.69662685 40.85277925 H 34.91039860 32.72456883 40.47432203 H 35.47996422 32.70219296 43.41942399 H 36.92197069 31.06038784 36.47384559 H 34.67517271 32.07249065 36.18588998 H 37.15696497 33.20529716 36.75649525 H 35.97015339 33.81951948 37.92613132 C 36.66591569 30.21789675 41.64556820 C 36.13834401 29.33858213 40.55814603 C 37.83270946 29.72119580 42.44009893 H 36.92492253 28.85492527 39.96992851 H 38.69929882 29.54815603 41.78285426 H 38.14085865 30.41051345 43.23198033 H 37.58945082 28.75284220 42.90108042 H 37.25732586 28.81568870 37.42455976 H 38.61735661 30.65704220 39.26555017 C 36.03389851 31.41380371 41.80507345 C 36.36714339 32.46911716 42.81267519 C 37.11157400 32.11982628 38.66637468 C 36.97644695 33.39433540 37.82358906 C 38.52423794 31.52174431 38.59651307 H 37.17725592 32.17905898 43.48831625 H 36.65980259 33.40567490 42.31169774 H 36.95172030 32.41132874 39.71211997 H 37.70710691 34.14623741 38.15132887 H 39.27070423 32.26793528 38.90090467 H 38.78248908 31.19471553 37.57992372 NAME = C23H14N2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C23H14N2/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)23(17)19-11-5-13-24-21(19)22-20(23)12-6-14-25-22/h1-14H # SMILES : c1ccc2c(c1)c1ccccc1C12c2cccnc2c2c1cccn2 # Smarts: Unknown # Reference code: EDUYUY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 27, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.21674002 20.20182805 25.12657278 C 18.35755791 17.59904846 25.75164042 C 18.25552538 22.65021159 25.44092066 H 17.45698661 21.98779704 25.10487798 C 19.34749887 17.35536191 24.79768039 H 19.32474046 16.43105617 24.22056538 C 20.37016101 18.28443041 24.57281300 H 21.13381001 18.07594550 23.82386837 C 21.00520504 22.48840452 27.82823304 C 19.27630354 20.93420725 27.16020665 C 20.17919789 23.14958159 26.80262461 C 19.16834559 22.25280506 26.40617579 C 20.48778827 21.19665833 28.04469217 C 17.52464680 19.31641049 27.52840297 C 18.40355106 18.78973014 26.48147530 C 21.10185027 20.37187770 28.97504212 H 20.73423460 19.36453940 29.17384153 C 19.43541504 19.71989701 26.24972142 C 18.01624773 20.57033882 27.94033903 C 17.37370278 21.30317334 28.92965106 H 17.75942038 22.27357508 29.24423774 C 16.37208015 18.78883029 28.11638502 H 15.98007997 17.81941712 27.80736739 H 17.56464209 16.86984748 25.92037754 C 15.72597301 19.52552585 29.11097293 H 14.82586780 19.12698144 29.57883470 C 16.22034208 20.77117156 29.51536323 H 15.70180154 21.33105708 30.29330549 C 18.40395442 23.93723070 24.91779757 H 17.72124934 24.31307034 24.15639653 C 19.44512828 24.75187808 25.38075526 H 19.56818188 25.75976551 24.97675550 N 20.33572289 24.38366283 26.31280884 N 22.06652596 22.99827019 28.46144810 C 22.64816776 22.18803533 29.35737252 H 23.51628332 22.59956350 29.87816252 C 22.21273912 20.88852558 29.64669087 H 22.74241227 20.29396384 30.39034737 NAME = C16H13FO2S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H13FO2S/c1-10-3-5-11(6-4-10)15-16(20(2)18)13-9-12(17)7-8-14(13)19-15/h3-9H,1-2H3/t20-/m1/s1 # SMILES : Cc1ccc(cc1)c1oc2c(c1[S@](=O)C)cc(cc2)F # Smarts: Unknown # Reference code: EFAPAE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 21.41963416 23.24469306 10.97112382 H 22.75250239 22.23573804 10.37539370 H 21.16449923 21.51476270 10.65957844 S 23.77787182 23.51312233 17.78985886 O 23.65595964 19.64988583 16.72496616 O 24.87413569 23.85914660 18.74805476 C 23.74283304 21.73022990 17.61978817 C 23.05281542 21.32819669 15.12726611 C 23.47077711 20.99712667 16.47879488 C 24.05948539 19.52924481 18.03007982 C 22.48265608 22.57153766 14.80343055 H 22.32190511 23.31948416 15.57767199 C 24.13810902 20.79379725 18.64157587 C 23.21799576 20.38708312 14.09076205 H 23.65669409 19.41706961 14.31615753 C 24.55403132 20.88895351 19.97966048 H 24.67466306 21.84418054 20.48412564 C 22.28180766 21.93586539 12.46101528 C 22.11383037 22.86581379 13.49414990 H 21.67449098 23.83946672 13.27283671 C 24.35411804 18.33908539 18.67937666 C 22.83857709 20.68985600 12.79033550 H 22.98114524 19.94322065 12.00729594 C 22.20300564 23.64907676 18.71651576 H 22.08071531 24.71038451 18.96204811 H 21.38023045 23.30574739 18.07732437 H 22.26362031 23.04675928 19.62980987 C 24.84341816 19.69524984 20.62121623 H 24.28002540 17.37853993 18.17330331 H 25.00344158 17.55018760 20.59144792 F 25.24743117 19.73808895 21.91809312 C 24.75268910 18.43648072 20.01206160 NAME = C12H12N2O3S(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H12N2O3S/c1-18(15,16)14-11-7-8-13-9-12(11)17-10-5-3-2-4-6-10/h2-9H,1H3,(H,13,14) # SMILES : CS(=O)(=O)/N=c/1\cc[nH]cc1Oc1ccccc1 # Smarts: Unknown # Reference code: EFAWUD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 45, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 46.36491908 48.38828680 45.76940121 O 47.25153377 46.86975732 43.99029679 C 46.85643581 45.87877162 46.40430942 H 45.82685990 45.59573669 46.16002773 H 47.55165991 45.06879549 46.16443004 H 48.08999825 49.62697166 44.19697527 H 46.94555632 46.16922149 47.45577880 C 49.79943575 48.35160202 48.81256917 C 50.65661326 47.48351973 48.13726663 C 50.93474527 46.21263323 48.63761299 O 51.33494542 47.84562304 46.97631170 C 50.78958602 48.79532280 46.15535697 C 49.46485665 48.61913203 45.57446090 N 48.78953513 47.54772617 45.92536368 H 51.60739563 45.56003746 48.08318963 C 50.33106424 45.80123825 49.82427073 C 49.45467467 46.65007821 50.50514115 C 49.19424752 47.92255446 49.99379130 H 48.51177702 48.59311547 50.51575547 H 50.54274266 44.80593647 50.21484535 H 48.97899756 46.32220940 51.42857682 C 51.58247952 49.85466919 45.81477893 N 51.15012347 50.78765921 44.91070923 C 49.90731603 50.69895650 44.35307403 C 49.07001163 49.66971423 44.66475519 H 52.57596120 49.98260329 46.23566920 H 49.59070814 49.34217171 48.41043585 H 49.63929787 51.48685024 43.65312166 H 51.76026444 51.55581384 44.66185696 NAME = C7H5F3N2O2:GW5000.v0 # Number of atoms: 19 # Common name: Unknown # InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2 # SMILES : Nc1ccc(c(c1)C(F)(F)F)N(=O)=O # Smarts: Unknown # Reference code: EFAYAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 98, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.24747502 27.58454159 24.74147517 C 27.35982290 26.23976677 24.38206111 C 27.31320876 29.39881306 26.60301471 F 27.24282144 29.39487613 27.96821401 F 26.16533916 29.96862138 26.17081223 N 26.90124005 28.51650655 23.65760543 O 27.34139998 29.66471236 23.71913433 O 26.21643818 28.06865319 22.73107971 H 27.14008533 25.96752526 23.35223368 N 28.45296917 24.73454812 27.55467773 C 28.02024125 25.65475550 26.63158800 C 27.86344122 27.00743928 26.99339120 C 27.75330307 25.28384901 25.30061200 F 28.34660482 30.20799882 26.28310642 H 28.33295881 23.75074278 27.35211397 H 28.42455012 24.97981000 28.53575605 H 28.02328100 27.30171554 28.02868386 H 27.85793361 24.24395644 24.99027890 NAME = C19H13N5O2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C19H13N5O2/c25-19(26)14-9-6-12-21-16(14)18-23-22-17(15-10-4-5-11-20-15)24(18)13-7-2-1-3-8-13/h1-12H,(H,25,26) # SMILES : OC(=O)c1cccnc1c1nnc(n1c1ccccc1)c1ccccn1 # Smarts: Unknown # Reference code: EFUPEB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 8.20172627 36.77855940 21.19866120 O 15.58461601 38.16949132 20.29613886 H 15.47404797 38.46905410 19.37301096 N 14.32128423 36.22748671 22.65608583 N 12.98354450 36.27558367 22.39449969 C 12.59388413 37.54389415 22.42518548 N 13.67949125 38.35132308 22.70471511 C 14.73002723 37.47156404 22.83335894 N 10.87443346 39.22092818 22.62102802 C 11.20362637 37.97015358 22.25203019 C 10.27057909 37.05482954 21.73381406 C 8.95048239 37.46385419 21.59594498 H 13.35664970 40.10423328 20.72605179 H 13.65864965 42.57337555 20.88910546 O 17.14232279 39.79872133 20.16199267 C 8.59968464 38.76282195 21.97115541 H 7.57625314 39.12393585 21.87763322 C 9.59855993 39.59527976 22.47590078 H 9.36588100 40.61723734 22.78563830 C 13.78836783 39.77612940 22.80735840 C 13.62138230 40.57115725 21.67296903 C 13.78736490 41.94986745 21.77315651 C 14.12726570 42.52962293 22.99758513 H 14.26240253 43.60826373 23.07091842 C 14.29722772 41.72557351 24.12540429 C 14.12750971 40.34449281 24.03529508 C 16.57553207 38.94145028 20.81243688 N 16.53174691 37.57923655 24.37503981 C 16.11646795 37.89330183 23.13655543 C 16.92698696 38.60535599 22.22459366 C 18.61082860 38.71526512 23.94483260 H 19.58727846 39.02912739 24.31111392 C 17.75492145 37.96458899 24.75240300 H 18.05724225 37.66443049 25.75855243 H 14.56134994 42.17337101 25.08295618 H 14.25202179 39.70394280 24.90728728 C 18.18433301 39.03709608 22.66437704 H 18.80537780 39.60925785 21.97645679 NAME = C14H13NO4S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13NO4S/c1-11(16)15-12-7-9-13(10-8-12)19-20(17,18)14-5-3-2-4-6-14/h2-10H,1H3,(H,15,16) # SMILES : CC(=O)Nc1ccc(cc1)OS(c1ccccc1)([O])[O] # Smarts: Unknown # Reference code: UFALOD # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 17.85593122 33.44339008 25.09534968 O 15.41541865 32.99947804 25.55128224 C 16.80764957 34.41678279 27.29996336 C 18.08088986 34.81208703 27.71513006 C 18.24292756 35.30729656 29.00894270 C 15.69913803 34.50686108 28.14559770 H 18.92299099 34.72515124 27.03133824 H 19.23127981 35.61641504 29.34747917 O 16.07983987 35.22945860 24.87192747 C 16.97973842 36.30143084 24.77442343 C 17.98896721 36.30529691 23.81499165 C 18.83671555 37.40475035 23.69747567 C 18.66688003 38.51119275 24.54646200 C 17.64021078 38.49187674 25.50594695 C 16.80005472 37.39200678 25.62441902 N 19.47282855 39.66186097 24.48998224 C 20.55031191 39.94135982 23.66861169 O 20.98204857 39.16873320 22.82267295 C 21.16737807 41.31083804 23.89614217 H 18.11309306 35.44386201 23.16203678 H 19.62700689 37.41970615 22.95374072 H 17.49933081 39.34888964 26.16727869 H 19.22153947 40.38948143 25.14947234 H 21.07000099 41.89529649 22.97241450 H 20.72092367 41.87822912 24.72234124 H 22.23923651 41.18242714 24.08930288 C 17.14483724 35.40318241 29.86570275 C 15.87674958 35.00162704 29.43623933 H 17.27769183 35.78799422 30.87668375 H 15.02343965 35.06957393 30.11032537 H 14.72139259 34.18313441 27.79261419 H 16.00582845 37.36982475 26.36868087 NAME = C12H14O4(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C12H14O4/c1-3-11(13-5-6-14-11)10-2-4-12(9(1)10)15-7-8-16-12/h1-4,9-10H,5-8H2/t9-,10-/m1/s1 # SMILES : C1COC2(O1)C=C[C@@H]1[C@H]2C=CC21OCCO2 # Smarts: Unknown # Reference code: EFUZOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 21.01299278 20.98542530 25.95448685 C 24.07478981 22.44621569 27.28385357 C 23.83560312 23.29983961 28.56813485 C 22.49420908 22.83417696 29.06332300 C 22.07604775 21.74666579 28.41102452 C 23.03843502 21.29277665 27.34462582 C 22.43430839 21.18888838 25.90937400 C 22.85550775 22.47279396 25.24948352 C 23.74759633 23.13888333 25.98673513 C 21.97440401 19.06143749 25.14665778 C 20.69476790 19.87975394 25.10609958 H 21.14470543 21.21734864 28.60245920 H 23.48466107 20.31979439 27.60043701 H 22.47067134 22.76144166 24.27292464 H 22.14147212 18.43539249 24.26197338 H 20.46728957 20.22144928 24.08088099 H 22.02372594 18.43502808 26.05646438 H 19.81789050 19.36896126 25.52399097 H 21.98334030 23.34189747 29.87961064 O 23.90535905 24.70547974 28.28108481 C 24.78134211 25.31081534 29.23482118 H 24.22037422 25.66307722 30.11847226 H 25.11783146 22.09522821 27.29451586 O 24.82381535 23.04793201 29.58619639 H 24.21093141 24.08430852 25.71157074 H 25.27589531 26.16341548 28.75222935 H 26.51134231 24.04467070 28.83430103 C 25.71383855 24.16516571 29.59061091 H 26.16366299 24.23875719 30.58801359 NAME = C15H13NO2S(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C15H13NO2S/c17-15-14(10-4-2-1-3-5-10)16-12(9-19-15)6-11-7-18-8-13(11)16/h1-6,14H,7-9H2/t14-/m1/s1 # SMILES : O=C1SCc2n([C@@H]1c1ccccc1)c1COCc1c2 # Smarts: Unknown # Reference code: EGIBUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 20.74218030 21.93900223 16.07219650 H 21.60064366 21.59208276 15.47018489 C 20.80734012 21.81604008 18.47193494 H 21.69916818 21.42693293 18.99903463 H 19.93123771 21.65586329 19.12540680 C 20.92810645 23.30965281 16.63047785 H 21.78967808 27.34192594 16.88728026 C 21.12432572 24.67212570 16.28215590 H 21.16717898 25.11617760 15.29344929 H 19.83006073 21.82314812 15.46322951 S 22.77335202 27.06459981 19.03918012 O 23.08075885 25.67743978 21.22721090 N 21.16802438 24.46090050 18.52834969 C 19.92783314 25.39245605 20.48517954 C 18.77153780 25.43342512 19.69940575 H 18.79777644 25.06818211 18.67308600 C 21.25770607 25.36649306 17.47863590 C 21.45257592 26.80241831 17.77947191 H 20.54225373 27.29396355 18.15346649 C 22.41750993 25.78320265 20.21512630 C 21.23644927 24.82112569 19.93099311 H 21.49398902 23.91085057 20.49102182 C 20.96203972 23.21640029 17.99748680 C 19.87595007 25.85533166 21.80696542 H 20.77182723 25.82661266 22.42746970 C 17.57984582 25.93445491 20.22730269 H 16.68539973 25.95881391 19.60496167 C 17.53247281 26.39801243 21.54147541 H 16.60203938 26.78967361 21.95182053 C 18.68465628 26.35504042 22.32955524 H 18.65741677 26.71302606 23.35856610 NAME = C16H16O3S:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H16O3S/c17-15(13-14-7-3-1-4-8-14)11-12-20(18,19)16-9-5-2-6-10-16/h1-12,15,17H,13H2/b12-11+/t15-/m0/s1 # SMILES : O[C@H](Cc1ccccc1)/C=C/S(=O)(=O)c1ccccc1 # Smarts: Unknown # Reference code: EGONAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.70367188 25.76990436 40.35172470 O 43.02043894 31.05657578 38.04119366 H 42.71360159 31.78397772 37.47343995 H 41.92389239 33.25568326 33.71277352 H 42.79655721 31.23881873 34.86487938 C 44.46604469 26.15639326 39.17739518 C 45.27196024 25.77497953 38.10193946 H 46.18774705 26.32607685 37.89275506 C 44.89553061 24.67775051 37.32924861 H 45.51978868 24.36503374 36.49253683 C 43.72525676 23.97593354 37.63172237 H 43.43560738 23.11779158 37.02538390 C 42.93017638 24.36406807 38.71201055 C 43.29781398 25.46015058 39.49323084 S 44.93594665 27.57341597 40.17029185 O 46.38417796 27.71029895 40.10389431 C 44.96027945 31.05122159 36.51863885 H 46.05975863 31.02930435 36.54049526 H 44.61797749 30.12625685 36.03350734 C 44.43970469 31.04531288 37.98296708 H 44.84844317 31.94750917 38.48486715 C 44.96038317 29.85153162 38.71496466 H 46.04737545 29.75310933 38.77745336 C 44.19705279 28.91959599 39.28659183 H 43.10816373 28.94059348 39.29066340 C 44.47259949 32.25987869 35.76213415 C 45.13122933 33.49352126 35.87744177 H 46.03779675 33.56350292 36.48150582 C 44.64708031 34.62647238 35.22544507 H 45.17653557 35.57439915 35.32172248 C 43.48955337 34.54772802 34.44712469 H 43.11214950 35.43294257 33.93581842 C 42.82415672 33.32828372 34.32299660 C 43.31303174 32.19382626 34.97536769 O 44.25352326 27.46357282 41.45079288 NAME = C11H12O4(4):GW5000.v0 # Number of atoms: 27 # Common name: Unknown # InChI=1S/C11H12O4/c1-14-11-4-2-6(3-5-11)7-8(11)10(13)15-9(7)12/h2,4,6-8H,3,5H2,1H3/t6-,7-,8+,11-/m0/s1 # SMILES : CO[C@]12CC[C@H](C=C1)[C@H]1[C@@H]2C(=O)OC1=O # Smarts: Unknown # Reference code: NIKCUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.89057619 27.14517314 21.52899749 C 22.71934250 26.93101136 23.38087505 H 22.51789673 25.92935672 22.98195680 H 23.19859758 26.79606187 24.36100577 C 21.90431782 31.16454177 22.99528909 C 22.64403602 29.86652115 23.24724796 H 23.60957886 30.11118259 23.71055715 C 22.91432178 29.02310844 21.93719925 C 21.58026777 28.62098608 21.36921316 H 21.33699230 28.90678099 20.34739115 C 20.78769271 27.92820005 22.19684029 H 19.79403850 27.57292585 21.92947341 C 21.37733924 27.68308892 23.56031451 C 21.72231326 29.06689782 24.18105298 H 22.15744588 28.92101763 25.18033115 C 20.48486719 29.93582308 24.33428799 C 23.63613884 27.72916552 22.42177138 O 22.25626779 32.13382222 22.38557708 O 19.48043443 29.70694199 24.94831764 O 20.65012324 31.12401482 23.62439765 O 23.61197205 29.71524522 20.92066112 H 24.57813696 27.99609069 22.92021758 C 24.87551478 30.28003299 21.25398931 H 24.77806298 31.10914544 21.97263511 H 25.27489164 30.68301086 20.31735733 H 25.58425032 29.53143061 21.64372740 NAME = C14H13NO4S(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13NO4S/c1-10-13(8-16)14(9-17)11(2)15(10)20(18,19)12-6-4-3-5-7-12/h3-9H,1-2H3 # SMILES : O=Cc1c(C=O)c(n(c1C)S(=O)(=O)c1ccccc1)C # Smarts: Unknown # Reference code: EGUWUZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.01987483 28.68626069 23.11318249 C 14.65194629 27.84153008 19.70988935 C 15.23573754 27.69281437 18.45077404 C 14.66617033 26.79419179 17.54788057 H 15.10789160 26.67144850 16.55972918 C 13.53995358 26.05486027 17.91133354 H 13.10298223 25.34952324 17.20515804 C 12.96869626 26.21328909 19.17756861 H 12.09000942 25.63438581 19.45893244 C 13.51918149 27.11349920 20.08585256 H 13.07524593 27.24426638 21.07162409 O 14.10439503 26.65849164 25.99573291 C 13.87855580 28.74034743 23.79597420 H 13.55306211 28.41630184 24.78829700 H 14.18951055 29.79162491 23.82419120 C 17.53084058 25.14767787 23.63311027 H 18.37391458 24.99073486 22.91766351 O 17.40611459 24.39621529 24.59114512 S 15.35394828 29.01895120 20.84525147 N 15.75723865 27.99846468 22.20349419 O 16.59802475 29.51450618 20.31050014 C 14.99385943 27.84886467 23.37761366 C 16.65706052 26.27180319 23.31139440 C 16.76942684 27.02910353 22.15489188 C 17.73559952 26.89054614 21.02844370 H 18.45529415 26.09984069 21.25819348 H 17.23617539 26.61641631 20.08822869 H 18.28444282 27.82152652 20.84689807 H 16.11652158 28.27719713 18.19096751 C 15.53998204 26.78515044 24.07793718 C 15.11830373 26.30318705 25.40575923 H 15.80675841 25.55919574 25.85647290 NAME = C17H10Br2O5:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C17H10Br2O5/c1-8(20)23-17-13(18)15(22)12-10(21)7-11(24-16(12)14(17)19)9-5-3-2-4-6-9/h2-7,22H,1H3 # SMILES : CC(=O)Oc1c(Br)c2oc(cc(=O)c2c(c1Br)O)c1ccccc1 # Smarts: Unknown # Reference code: EGUXUA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 109, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 41.40126710 43.19587658 40.63273907 C 40.19341710 42.86136733 41.17277834 H 39.64812238 41.99466355 40.80984355 C 42.09242591 42.50096714 39.53966620 C 43.45851366 42.73718330 39.30253440 H 43.99770668 43.44399610 39.92984618 C 44.11989776 42.06645766 38.27718229 H 45.17975482 42.25458415 38.10823043 C 43.43269082 41.15751245 37.47115579 H 43.95221794 40.63538410 36.66811055 C 42.07318264 40.92416660 37.69391453 H 41.52719541 40.22506852 37.06129472 C 41.40667342 41.58957817 38.71734099 H 40.34210959 41.41315414 38.86376831 C 39.61392717 43.62120700 42.24830170 O 38.49740429 43.34486181 42.76050091 C 39.94371450 45.54918278 43.79720373 C 40.74636501 46.61400369 44.23438230 C 41.98267574 46.86658120 43.62356185 C 42.44722869 46.07418831 42.56647498 C 41.65167188 45.01380287 42.12904063 C 40.41255238 44.74124973 42.72606871 O 38.76889253 45.28950968 44.36321935 H 38.41118082 44.47248192 43.85579086 Br 40.14250177 47.69938364 45.65509738 O 42.72212759 47.95888048 44.02159904 C 43.65747813 47.76146973 45.04413903 O 43.85440754 46.69005041 45.55203545 C 44.31871509 49.06819236 45.36331879 H 43.56896983 49.77270894 45.74689402 Br 44.11530180 46.42727753 41.74966327 H 44.74662386 49.50736795 44.45361832 H 45.09803888 48.90897085 46.11217867 NAME = C14H16N2O5:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C14H16N2O5/c17-11-3-4-12(18)16(11)13-9(5-7-20-13)8-21-14(19)10-2-1-6-15-10/h1-2,5-6,11,13,15,17H,3-4,7-8H2/t11-,13+/m1/s1 # SMILES : O[C@@H]1CCC(=O)N1[C@H]1OCC=C1COC(=O)c1ccc[nH]1 # Smarts: Unknown # Reference code: EHAZIW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.79433972 37.78963833 42.26546962 H 34.79583177 36.39765578 43.53514394 H 33.61320498 39.70706504 41.18917379 O 35.30404521 38.30756223 46.59008070 O 39.37194654 37.17390816 47.89180716 O 38.09963416 40.80214777 47.77374983 O 37.89560876 38.86063418 43.95514276 O 37.16832251 36.73883418 44.43534408 N 37.40947214 38.54209708 47.53230676 N 34.79661438 37.27377673 43.02578714 C 36.18955734 37.91281304 47.33225054 C 36.19481288 36.65419517 48.18647658 C 37.35022537 36.86282030 49.17057517 C 38.28088715 37.88191226 48.49057377 C 37.76407425 39.76204493 46.84018207 C 39.44005535 41.25922779 47.54625152 C 39.93112048 40.48064370 46.36785157 C 38.98577186 39.63277249 45.94780633 C 39.03790415 38.65798832 44.81911923 C 37.00265108 37.82073196 43.89038928 C 35.83702086 38.17106976 43.10220590 C 35.47964530 39.29029040 42.35207020 C 34.19468054 39.04662474 41.82248450 H 40.01281736 37.83194176 47.57751101 H 35.21708233 36.51344143 48.65946574 H 36.36606344 35.80382144 47.51015719 H 36.98324551 37.28226117 50.11601366 H 37.91251323 35.95136866 49.39734264 H 38.67591927 38.63407529 49.19091191 H 36.85720108 40.03926084 46.27774387 H 40.05291099 41.10407214 48.45438736 H 39.00938910 37.62108243 45.18652069 H 39.93908945 38.80643272 44.21051697 H 36.09316743 40.17256540 42.21367211 H 39.41955656 42.34533177 47.34639549 H 40.91619097 40.62091770 45.92531235 NAME = C13H18O6:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H18O6/c1-8(14)18-10-4-7-12(17)5-3-6-13(12,11(10)16)19-9(2)15/h4,7,10-11,16-17H,3,5-6H2,1-2H3/t10-,11-,12+,13+/m0/s1 # SMILES : CC(=O)O[C@H]1C=C[C@]2([C@]([C@H]1O)(CCC2)OC(=O)C)O # Smarts: Unknown # Reference code: EHIXAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 39.12115578 48.49285687 47.44746515 H 39.36077572 47.74682960 50.33540823 C 40.01505110 47.85947878 47.49070127 H 40.72881989 49.02927401 45.76466270 H 40.96506792 47.29019450 45.59225428 H 42.10677853 43.69055090 48.66754145 H 45.78295827 47.99818613 53.36884859 H 45.02260684 47.03435236 54.66488774 H 43.38342826 43.33683441 47.45465661 H 41.59056455 49.91888335 49.31746552 H 43.74743871 49.46788417 50.56764999 H 44.29867706 48.59091410 54.13034561 H 41.00261604 46.99101214 51.98863306 H 43.19873658 47.73392331 46.36818450 H 42.71455162 49.31144406 47.00696332 H 41.77189213 43.93493680 46.94974603 H 43.08992290 46.14577878 50.66396347 H 44.26447629 47.57545535 49.16367198 O 42.05500651 46.22955542 48.24585104 O 43.82319795 45.73925717 52.77095564 O 43.34632118 49.36647861 49.68673158 O 40.82006563 49.65804971 48.77127444 O 43.54862313 47.79305720 51.82557469 O 44.18685249 45.78260188 47.54674933 C 42.25021668 47.69054226 48.33633378 C 40.83503687 48.21734760 48.73186088 C 43.27189750 47.94930341 49.45308595 C 42.79367953 47.20324303 50.71792258 C 43.05913084 45.41953172 47.81085199 C 40.42185030 47.70397035 50.08237369 C 44.02487963 46.93302895 52.78015385 C 42.42035048 48.25857025 46.93014361 C 42.55587005 44.00100386 47.71584568 C 41.31943620 47.30464409 50.99218164 C 44.82622960 47.68509996 53.80914310 C 40.99853859 48.11857588 46.31083035 NAME = C15H15N:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H15N/c1-2-16-14-12-10-8-6-4-3-5-7-9-11-13-15-16/h2-5,14-15H2,1H3 # SMILES : CCN1CC#CC#CCCCC#CC#CC1 # Smarts: Unknown # Reference code: EHUBIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.64003785 31.47742898 34.81643508 H 16.90295302 30.49358659 35.23704819 C 14.29441750 30.88447795 35.35934490 H 13.39414082 30.54537211 34.82382531 H 14.74490838 29.97757294 35.79234013 H 17.26690399 31.60493344 33.91824785 C 14.80676632 32.65598126 33.70315357 H 15.60626660 32.92012235 32.99440589 H 14.72702195 33.49836382 34.41739674 C 13.49269801 32.49463374 32.94693888 H 12.63800862 32.36497624 33.62421124 H 13.29616060 33.39647658 32.35250046 H 13.53093408 31.63482107 32.26433242 C 16.95937559 32.52868078 35.78705642 C 17.03157874 33.43985378 36.59815095 C 16.99009613 34.41912236 37.53726822 C 16.81438256 35.27469320 38.39022801 C 16.51291283 36.24227580 39.43044009 H 17.43416970 36.46608620 39.99380357 C 15.42783052 35.79404009 40.43843185 H 15.70811421 34.82172598 40.86564691 H 15.42441994 36.52246178 41.26275983 C 13.98449094 35.71204100 39.88597673 H 13.72204644 36.66792085 39.39967364 H 13.29327638 35.61309828 40.73949908 C 13.75633804 34.61893280 38.95767794 C 13.67037365 33.68866038 38.17191997 C 13.72804784 32.68846422 37.25613066 C 13.90981844 31.80410514 36.43260777 H 16.20919899 37.19663911 38.96553142 NAME = C19H16(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C19H16/c1-12-14-7-3-5-9-16(14)19-11-18(12)17-10-6-4-8-15(17)13(19)2/h3-10,18-19H,1-2,11H2/t18-,19-/m0/s1 # SMILES : C=C1[C@@H]2C[C@H](c3c1cccc3)C(=C)c1c2cccc1 # Smarts: Unknown # Reference code: EJUGUL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.32258340 22.53383802 23.21436780 C 19.96900960 21.37092687 23.85980787 H 17.28552662 22.07367881 23.67428535 C 19.30645954 20.60614241 24.83755641 H 18.30629520 20.89930042 25.15531452 C 19.90978141 19.50241164 25.42630750 H 19.37466214 18.93017545 26.18407743 C 20.26780187 23.48179293 22.49369179 H 19.66432476 24.17661560 21.89287814 H 17.58038248 23.62749457 22.70724739 C 21.07303615 24.29140048 23.50156941 C 17.99672144 22.75239613 23.20558293 C 21.15289160 26.16266387 25.05413816 H 20.67052245 27.02726762 25.50992055 C 20.47599531 25.40407063 24.10484211 H 19.45591790 25.67099932 23.82307023 C 22.09259813 21.81940707 22.49369179 H 22.69607525 21.12458440 21.89287814 H 24.78001752 21.67370543 22.70724740 C 21.28736385 21.00979952 23.50156941 C 24.36367856 22.54880387 23.20558293 C 21.20750840 19.13853613 25.05413815 H 21.68987755 18.27393238 25.50992055 C 21.88440469 19.89712937 24.10484211 H 22.90448210 19.63020068 23.82307023 C 21.18020000 22.65060000 21.58666991 H 21.78553323 23.30155595 20.93977007 C 23.03781660 22.76736198 23.21436780 C 22.39139040 23.93027313 23.85980787 H 25.07487338 23.22752119 23.67428535 C 23.05394046 24.69505759 24.83755641 H 24.05410480 24.40189958 25.15531452 C 22.45061859 25.79878835 25.42630750 H 22.98573786 26.37102455 26.18407743 NAME = C17H10BrNO3:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C17H10BrNO3/c18-10-5-7-11(8-6-10)19-13-9-21-16-12-3-1-2-4-14(12)22-17(20)15(13)16/h1-9,19H # SMILES : Brc1ccc(cc1)Nc1coc2c1c(=O)oc1c2cccc1 # Smarts: Unknown # Reference code: EKAGED # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 14.81949179 31.08066427 21.03630099 N 16.42719838 32.89658095 22.82008380 C 13.95951764 31.90585652 21.28844890 C 14.09299987 33.06669168 22.11719737 C 9.33678643 33.12890089 20.51084916 C 10.43442759 32.29458040 20.32386893 C 11.64198266 32.59971405 20.95221790 C 17.64813228 33.19259197 23.41024022 C 18.68721290 32.25160991 23.26469151 C 19.93998323 32.47268040 23.81990771 H 16.38303457 32.04466169 22.26067313 H 8.39433860 32.88955848 20.01964769 H 10.37791116 31.40551943 19.69812764 H 18.50267516 31.33239707 22.70668645 H 20.72897312 31.73324859 23.69697233 Br 21.89385410 33.95450506 25.30710491 C 15.22821141 33.56538451 22.85175254 C 14.76915593 34.70632757 23.47516944 O 13.42633068 34.92878947 23.16305932 C 13.04502969 33.92981359 22.34623326 C 11.75380167 33.74848159 21.77439356 C 10.63155524 34.57757722 21.94955271 C 9.43318326 34.26891093 21.32199904 C 20.17713285 33.64724813 24.53694117 C 19.16898522 34.59284630 24.69045773 C 17.91032863 34.36970574 24.13053372 H 15.19327099 35.43747010 24.14457990 H 10.72090599 35.45971297 22.58211515 H 8.56630290 34.91342622 21.45988607 H 19.35720409 35.51085793 25.24399300 H 17.15044210 35.13474193 24.25120417 NAME = C15H14N4O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H14N4O3/c1-11(20)17-13-4-2-12(3-5-13)10-16-18-14-6-8-15(9-7-14)19(21)22/h2-10,18H,1H3,(H,17,20)/b16-10+ # SMILES : CC(=O)Nc1ccc(cc1)/C=N/Nc1ccc(cc1)N(=O)=O # Smarts: Unknown # Reference code: UJIGIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 5.83870600 25.80604268 22.60760237 H 5.72801021 26.05449861 21.62087383 C 11.52097592 24.07206639 21.80979780 H 12.26695008 23.98900915 21.01695462 C 10.25625489 24.55822194 21.51486132 H 10.02100977 24.85253705 20.49088723 C 9.27460447 24.67654370 22.51562063 C 7.96340619 25.18887202 22.16801580 H 7.80091418 25.46790747 21.11137338 C 4.76139976 25.98586355 23.44814436 C 3.56315819 26.50276972 22.91146286 H 3.50619912 26.75035485 21.85035502 H 1.52806390 27.09434493 23.32883956 O 1.48543896 26.28674920 27.13809679 O 0.35194149 27.03754747 25.42203298 N 1.37940704 26.58105766 25.94072332 C 9.61750725 24.28628142 23.82471083 H 8.86996975 24.37187086 24.61202635 C 10.87827466 23.79870337 24.13265958 C 2.46003789 26.69714364 23.72376388 C 2.54365318 26.37644864 25.08170246 C 3.72377938 25.86355434 25.62779211 H 3.75340042 25.62492410 26.68847671 C 4.83108109 25.66696746 24.81972058 H 5.75739319 25.26924964 25.22542446 H 15.21647446 21.21380585 24.58113081 N 13.14845713 23.20267831 23.34297806 H 13.73934813 23.17636645 22.51935313 C 11.85124604 23.68521475 23.11989583 O 13.15996301 22.72282099 25.59587421 C 15.17048874 22.28662453 24.35332192 H 15.79155555 22.80425772 25.09398888 H 15.59123555 22.45357196 23.35392822 C 13.73481105 22.75419827 24.51618275 H 11.13033032 23.50146471 25.14572875 NAME = C15H16O7(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H16O7/c1-19-14(18)10-5-9-8-4-7(6-16)22-12(8)11(10)15(20-2,21-3)13(9)17/h4-6,8-9,11-12H,1-3H3/t8-,9+,11-,12-/m1/s1 # SMILES : COC(=O)C1=C[C@H]2[C@@H]3[C@H]([C@@H]1C(C2=O)(OC)OC)OC(=C3)C=O # Smarts: Unknown # Reference code: ELOROM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.91179043 30.48330432 29.93505252 H 14.19727487 30.10023439 31.52976450 O 15.40604133 32.94608049 29.33445126 O 15.00913016 31.95396917 31.43847010 O 14.61313939 34.77778099 31.61143668 C 14.03169164 33.28306559 29.08592192 H 13.84142663 32.98687061 28.04848569 H 13.35769682 32.73882517 29.75978422 H 13.85530701 34.36166562 29.20175069 O 18.35177867 30.26726214 32.29195610 H 15.97632713 30.08595495 31.33006791 C 19.57451604 30.58694649 34.63044883 H 20.34351548 30.09839420 34.01972299 H 18.79784216 29.85409440 34.88222160 O 19.48095103 33.26311776 29.82135368 C 17.83085486 32.58361341 32.08019577 C 17.31364379 32.46903221 30.66970690 O 22.29337670 33.50360582 30.10104728 C 15.67042039 34.22424480 31.40522510 C 17.69609080 33.80473485 32.63370538 C 15.80301399 32.83753554 30.69732406 C 17.83486318 34.94212109 30.40091951 C 18.04029357 33.52099100 29.80731363 C 18.40989337 31.39749881 32.74584509 C 17.03818180 34.82658964 31.75351162 C 20.08573247 34.39827420 30.26014228 C 21.55248056 34.43243103 30.36238132 C 19.24825396 35.40900669 30.58088316 H 17.46374044 31.46566224 30.25857899 H 16.89976780 35.80343679 32.22755698 H 17.71133220 33.44799265 28.76576886 H 21.94072344 35.41832070 30.71866832 H 17.25933006 35.58889195 29.72268740 H 19.54874962 36.38496683 30.95003442 O 19.00543916 31.70728448 33.92398228 H 18.00554134 34.03940570 33.64966831 H 20.01409808 31.00943309 35.53791065 NAME = C13H18N8:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C13H18N8/c1-9-8-10(2)21(20-9)13-18-16-12(17-19-13)15-14-11-6-4-3-5-7-11/h8H,3-7H2,1-2H3,(H,15,16,17) # SMILES : Cc1cc(nn1c1nnc(nn1)NN=C1CCCCC1)C # Smarts: Unknown # Reference code: ELUFUN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 19.44881568 31.54509623 30.20270149 C 16.83728874 31.48853337 30.46152720 H 16.14278554 31.12814076 31.22824502 H 16.61605899 30.97039627 29.51767584 H 16.65231363 32.55946840 30.29717697 H 19.55636523 31.99588341 29.22209209 N 19.86043460 30.61913439 32.15009808 N 18.49359168 30.67770094 32.07094175 N 19.70406304 29.23437904 34.04752161 N 22.27497165 27.94764459 36.00407005 N 23.60720471 28.00832844 36.25504158 C 24.11971263 27.19368200 37.11704415 C 23.41886867 26.11431645 37.90556756 H 22.35422025 26.01025037 37.65421637 H 23.45284393 26.39422963 38.97295903 C 25.60243872 27.29802985 37.34353539 H 25.77949932 27.64543031 38.37784408 H 26.01049134 28.05914096 36.66771372 C 25.62835654 24.85049444 38.00820818 H 25.78031699 25.07850990 39.07722604 H 26.10579790 23.87615839 37.82866797 C 24.12717552 24.75521107 37.71875812 H 23.97475888 24.41581154 36.68154360 H 23.65347014 24.00489149 38.36802726 C 26.29497977 25.93520345 37.15646582 H 27.36158310 26.02356151 37.40814020 H 26.24446863 25.65128497 36.09268081 H 21.65204812 27.29049448 36.47790783 C 20.47990552 31.14000441 31.02240761 C 21.94983201 31.18567842 30.77998739 H 22.42205883 30.20425561 30.92319871 H 22.45671025 31.88233785 31.45856941 H 22.12710176 31.50247967 29.74558949 N 20.31968566 28.60599538 35.01566954 N 21.69798705 30.45882955 33.59506481 N 22.33974423 29.80957645 34.55012058 C 21.66135253 28.79991954 35.13675192 C 20.45681266 30.05533496 33.28169078 NAME = C15H10N2O4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C15H10N2O4/c18-15-14(17(19)20)13(16-10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-15/h1-9,16H # SMILES : O=N(=O)c1c(=O)oc2c(c1Nc1ccccc1)cccc2 # Smarts: Unknown # Reference code: EMEDUW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 38.94674973 35.60011528 32.04620946 O 36.74536996 33.13640623 30.40708612 N 38.88494974 30.97782749 30.67029395 O 38.10995836 34.56115350 29.45585593 N 37.83080334 33.71250152 30.29699718 C 39.28393702 32.03575343 31.43246436 C 39.30562982 34.44946202 32.10716273 C 38.87487207 33.34839254 31.26971140 C 38.39070491 30.94644811 29.34136822 C 38.97743815 31.72120205 28.33374789 C 38.49997725 31.62714646 27.02829565 H 38.95183003 32.24208097 26.25089848 C 37.35127327 30.06196047 29.03046982 H 36.88695547 29.47655954 29.82442233 C 37.46383068 30.74714834 26.71387773 H 37.09791504 30.67612966 25.69044942 C 36.89747570 29.95951705 27.71807531 H 39.00479460 30.06956775 31.10305162 H 42.03954870 29.29361524 34.03296857 O 40.19780277 34.10643372 33.14135676 C 40.21949241 31.76099785 32.51853525 C 40.61980788 32.83062870 33.34243639 C 40.76547864 30.48950609 32.78414646 H 40.53384654 29.64208164 32.13856370 H 39.80339459 32.39123232 28.56855983 C 41.49865241 32.63333214 34.41213496 H 41.77490514 33.49273058 35.02054263 C 41.99531784 31.36302106 34.66755983 H 42.67864397 31.20877774 35.50184820 C 41.63292410 30.28633039 33.84742672 NAME = C11H8N4:GW5000.v0 # Number of atoms: 23 # Common name: Unknown # InChI=1S/C11H8N4/c12-15-11(9-1-5-13-6-2-9)10-3-7-14-8-4-10/h1-8H # SMILES : [N][N][C](c1ccncc1)c1ccncc1 # Smarts: Unknown # Reference code: NINZUF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.61472312 27.30143960 9.53484862 C 13.26047068 26.73755183 10.75799559 C 13.74157067 25.45774075 11.08591037 C 14.54897232 24.82103785 10.12711913 C 14.83350411 25.47565216 8.93230224 H 13.24342878 28.29519767 9.27227012 H 12.60247576 27.28111342 11.43347463 H 14.96606193 23.83012758 10.30793497 H 15.46340669 24.98787024 8.18437528 N 13.38467878 23.49335497 12.35398567 N 13.38467878 22.35112419 12.35398567 C 13.50888688 26.73755183 13.94997574 C 13.02778688 25.45774075 13.62206096 C 13.38467878 24.80922682 12.35398566 H 14.16688179 27.28111341 13.27449670 N 12.38009951 26.70185703 16.08890424 C 13.15463444 27.30143960 15.17312271 C 12.22038523 24.82103785 14.58085219 C 11.93585344 25.47565216 15.77566909 H 13.52592877 28.29519767 15.43570122 H 11.80329562 23.83012758 14.40003636 H 11.30595086 24.98787024 16.52359605 NAME = C12H13N3O4:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H13N3O4/c1-7-8(16)5-4-6-9(7)19-12-14-10(17-2)13-11(15-12)18-3/h4-6,16H,1-3H3 # SMILES : COC1=NC(=[N]=C([N]1)OC)Oc1cccc(c1C)O # Smarts: Unknown # Reference code: EMIJOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 52, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 6.45099615 5.02911287 18.23763900 H 6.57671590 4.69875600 17.20445853 H 4.33056791 4.47749048 17.18582034 O 5.97890172 6.21518359 22.19904014 N 5.35795271 8.34245011 21.54714225 N 5.46835130 7.66528632 23.83725071 C 5.58415953 7.46482976 22.51648107 C 5.08161435 8.90327916 24.14309650 C 4.97116550 9.54322158 22.00822714 H 6.24047831 7.87896171 26.33584671 H 4.53284215 7.36305516 26.27362657 C 6.10432766 5.87103469 20.84047555 C 4.96194945 5.51016525 20.12057923 C 5.16981374 5.09534382 18.79238836 C 7.55966528 5.38462211 19.00287293 H 8.55737578 5.33134435 18.56914563 C 7.39246963 5.80956581 20.31817288 H 8.23687404 6.09592182 20.94155123 C 3.58157541 5.57621259 20.70464796 H 3.11291880 6.54743342 20.48476095 H 2.93954499 4.79758722 20.27826286 H 3.60714892 5.45638307 21.79374674 O 4.92880410 9.24222522 25.42810772 O 4.73237516 10.43954232 21.04468142 N 4.81253275 9.89752431 23.28257838 C 5.20129934 8.22212185 26.40814683 H 5.02019956 8.70485680 27.37261489 C 4.31496309 11.75236690 21.46489218 H 5.08139165 12.22335042 22.09239989 H 4.17815787 12.31336344 20.53613019 H 3.37553710 11.70170942 22.02875793 NAME = C16H18N2O2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H18N2O2/c1-17(2)15-12(9-19)7-5-11-6-8-13(10-20)16(14(11)15)18(3)4/h5-10H,1-4H3 # SMILES : O=Cc1ccc2c(c1N(C)C)c(N(C)C)c(cc2)C=O # Smarts: Unknown # Reference code: EMODUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 22.12151280 18.60445985 28.31360726 N 21.18473174 19.79349677 24.50029796 C 21.91235038 19.84086268 23.24779531 C 20.46209140 18.55601128 24.72829958 H 19.88831806 18.61592749 25.65893799 H 21.11855151 17.66969088 24.77620927 H 19.75250718 18.38741806 23.89960775 C 22.05747084 19.02049904 27.16548654 H 22.34884347 18.35736832 26.31955628 H 21.24618983 19.67683240 22.38688719 H 22.68596026 19.05077074 23.22636113 H 19.02032256 22.57826960 21.23595028 O 20.56479068 25.92705807 22.12930982 N 19.87393518 22.00458369 23.11568589 C 21.37960528 20.77479419 25.47226602 C 21.70355604 20.40492681 26.79428755 C 21.95261615 21.38500063 27.78649151 C 22.09891732 22.69802409 27.43122096 C 21.84401308 23.11442207 26.10039429 C 21.29426746 22.18768039 25.14131269 C 20.70968452 22.75887608 23.93918494 C 20.96977900 24.11105076 23.63351969 C 21.77567620 24.90948113 24.48213665 C 22.13380998 24.44875946 25.71952216 C 19.89545804 22.06048039 21.66589212 C 18.74596976 21.28391152 23.67138619 C 20.23043945 24.84308630 22.58603996 H 22.16055838 21.03593171 28.79749278 H 22.43779292 23.44002909 28.15435089 H 21.97022590 25.93566130 24.17179463 H 22.62291366 25.10296605 26.44140591 H 19.27001388 24.37978213 22.26489921 H 22.41083640 20.80678273 23.12991605 H 19.89501329 21.03425624 21.25905890 H 20.80389888 22.56276309 21.31753644 H 18.70082007 20.25078622 23.29393764 H 18.80651565 21.25908122 24.76275263 NAME = C14H13ClN4S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)/b18-10+ # SMILES : S=C(Nc1cccc(c1)Cl)N/N=C(/c1ccccn1)\C # Smarts: Unknown # Reference code: EMONIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 68, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 41.04111530 44.39198603 47.68330163 S 37.71955288 41.81107548 50.02739998 N 39.40662330 43.81149040 49.88145533 H 39.82092976 43.19051336 49.18473853 N 37.76171171 44.18919273 51.40706996 C 38.25974122 43.31556690 50.49403431 C 36.65510467 44.14745884 52.26409251 C 35.40967298 45.32905495 53.96808772 C 34.49540965 44.27983399 54.06645645 H 33.66396795 44.33841417 54.76525163 C 34.68301254 43.16714689 53.24734682 H 33.97963489 42.33706202 53.30951100 C 35.74554559 43.08312527 52.34902835 H 35.88098764 42.21077700 51.71639869 H 42.03660242 43.63631123 48.94785499 H 42.57633805 45.15003857 48.17705045 N 42.62788329 47.15587901 49.31420447 N 39.91736717 45.01368581 50.19392847 H 38.33239903 45.03778501 51.46033290 Cl 35.21494459 46.74050434 54.97245276 C 41.51759780 46.74564385 49.95947929 C 40.89111846 47.54082493 50.93862909 H 39.99714480 47.17748578 51.44006284 C 41.43086557 48.78116931 51.24667563 H 40.96174927 49.41248111 52.00135917 C 42.58113630 49.20667597 50.57708007 C 40.99475475 45.41551141 49.58168999 C 36.47938822 45.27724896 53.08365655 H 37.17754166 46.11242518 53.02940647 H 43.03773673 50.17272696 50.78764329 C 43.13491753 48.35417947 49.62343539 H 44.03463573 48.64522079 49.07562198 NAME = C14H13ClN4S(2):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H13ClN4S/c1-10(13-4-2-3-9-16-13)18-19-14(20)17-12-7-5-11(15)6-8-12/h2-9H,1H3,(H2,17,19,20)/b18-10+ # SMILES : S=C(Nc1ccc(cc1)Cl)N/N=C(/c1ccccn1)\C # Smarts: Unknown # Reference code: EMOPAY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 47.41114825 43.77897861 49.85163425 N 44.54909091 45.76032278 49.07933120 H 42.92667405 45.66134472 47.85161850 C 46.25117345 44.12047465 49.25547883 C 45.63242540 43.28699041 48.30351757 H 44.69604577 43.59431659 47.84366232 C 46.23352352 42.08205848 47.96983412 H 45.77141296 41.42189113 47.23574267 C 47.43613176 41.72856659 48.58745646 H 47.94165054 40.79231002 48.35521279 C 47.97705560 42.61398132 49.51817824 C 45.66546891 45.41683478 49.65679144 C 41.02127957 45.34305041 46.28467429 H 41.76444580 44.54399378 46.31279038 C 39.93223718 45.22893613 45.43033610 H 39.81836375 44.35311248 44.79462890 H 48.91568728 42.37899733 50.02618225 H 47.27140537 45.76567433 51.01499824 S 42.18491847 48.83612900 49.33921579 N 43.98214958 46.92995085 49.41566892 H 44.38146137 47.56797750 50.10571713 N 42.31513528 46.47854255 47.93253524 C 42.79241078 47.36709866 48.84027771 C 41.17999449 46.46947161 47.11154045 C 38.98224195 46.25101633 45.39478838 C 39.12496256 47.37407848 46.20749723 H 38.37935308 48.16638105 46.17324543 C 40.21745882 47.48873968 47.06471178 H 40.33172566 48.36316600 47.69999079 C 46.35708777 46.26357732 50.68269860 H 46.62418504 47.24945259 50.26983409 H 45.71114501 46.43355027 51.55884555 NAME = C20H6F10N2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C20H6F10N2/c21-9-11(23)15(27)19(16(28)12(9)24)31-5-7-1-2-8(4-3-7)6-32-20-17(29)13(25)10(22)14(26)18(20)30/h1-6H/b31-5+,32-6+ # SMILES : Fc1c(/N=C/c2ccc(cc2)/C=N/c2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F # Smarts: Unknown # Reference code: UKUNUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 113, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 46.83198701 50.81720560 54.28678374 C 48.67234925 50.15483464 56.04827907 H 48.00981017 49.35581089 55.71163353 N 51.77434926 49.51160560 58.89782769 C 50.51807102 50.91650444 57.41146678 C 51.57270328 50.67801762 58.39018678 C 49.66164717 49.88694243 56.98062991 H 49.79615944 48.88717158 57.39076422 F 45.76763966 55.14004346 54.09463550 F 44.98893699 51.74974039 49.88792914 C 46.29587567 53.07233540 53.05423513 F 43.99717350 55.78904037 52.15035375 F 43.59942343 54.10112408 50.03468509 C 44.46791093 53.77464535 50.99904421 C 46.05576843 52.22549060 51.95155859 C 45.58372609 54.28979395 53.07574551 C 45.17137028 52.57121019 50.93220246 C 44.67469072 54.63488679 52.07962424 N 47.25172550 52.85639439 54.03561420 C 48.50800373 51.45149556 55.52197512 C 47.45337147 51.68998238 54.54325512 C 49.36442757 52.48105756 55.95281199 H 49.22991530 53.48082842 55.54267768 C 50.35372550 52.21316535 56.88516282 H 51.01626458 53.01218911 57.22180836 F 53.25843513 47.22795655 58.83880637 F 54.03713776 50.61825960 63.04551275 C 52.73019909 49.29566460 59.87920675 F 55.02890129 46.57895965 60.78308811 F 55.42665135 48.26687593 62.89875678 C 54.55816385 48.59335466 61.93439766 C 52.97030632 50.14250939 60.98188330 C 53.44234868 48.07820606 59.85769636 C 53.85470448 49.79678981 62.00123943 C 54.35138406 47.73311322 60.85381763 F 52.28810166 51.29784347 61.10810129 H 52.19408774 51.55079440 58.64665815 NAME = C14H16O3(3):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C14H16O3/c1-14-9-11(16-12(14)13(15)17-14)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+,14+/m1/s1 # SMILES : O=C1O[C@@]2([C@H]1O[C@@H](C2)CCc1ccccc1)C # Smarts: Unknown # Reference code: EMUNAC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.59119406 14.56984858 24.29873985 H 24.47378430 15.66308573 24.28026173 C 23.37790993 13.85838413 23.65788523 H 22.66251836 13.48191494 24.39962207 H 22.84320195 14.54424567 22.98720474 C 23.97092314 12.72053133 22.82741715 C 25.48071797 13.05919856 22.77887204 H 26.01452004 13.01491048 21.82214316 C 25.63610869 11.80377844 23.67495949 C 23.22209178 12.31077198 21.58424329 H 23.74309667 11.49753027 21.06327887 H 23.13329516 13.16401671 20.89875936 O 25.69460637 14.31058055 23.38160783 O 26.50756848 11.21291148 24.24538789 O 24.28381254 11.51780028 23.67582536 C 26.54519471 14.12147390 27.64441029 C 26.27867276 14.89306106 28.78244212 H 25.87799056 15.90182140 28.66301866 C 26.52550530 14.39370765 30.06261311 H 26.31659153 15.01233971 30.93588448 C 27.04284086 13.10771380 30.22347683 H 27.23904280 12.71604874 31.22157293 C 27.31226211 12.32786214 29.09647116 H 27.72020463 11.32342635 29.21206964 C 27.06588819 12.83063389 27.81912187 H 27.27918771 12.21541003 26.94265151 C 26.24305679 14.64038079 26.26067176 H 27.03139040 14.32472755 25.56330140 H 26.24462550 15.74165178 26.26342300 C 24.89366219 14.12712045 25.73476580 H 24.07748663 14.50130892 26.37426139 H 24.86174045 13.03183619 25.82405490 NAME = C15H16N2O2:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H16N2O2/c16-7-6-15-8-13(9-15)10-17(15)14(18)19-11-12-4-2-1-3-5-12/h1-5,13H,6,8-11H2/t13-,15+ # SMILES : N#CC[C@]12C[C@H](C1)CN2C(=O)OCc1ccccc1 # Smarts: Unknown # Reference code: ENIJIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.26932742 30.72722417 25.50591150 O 28.58141176 26.03765895 26.00456927 O 28.36960860 28.03882028 27.09817524 C 27.06744530 28.19086206 26.46895927 H 26.46267888 27.29931451 26.68187828 C 26.44135894 29.43709240 27.02274760 C 25.64788884 29.38188331 28.17524993 H 25.47172597 28.41959390 28.65870473 C 25.08187093 30.54159754 28.70443518 H 24.46290797 30.48490349 29.59985442 C 25.30335487 31.77246637 28.08347651 H 24.85819447 32.67912928 28.49311640 C 26.09077164 31.83797134 26.93227982 H 26.26196187 32.79588627 26.44119616 C 26.65527010 30.67598607 26.40640384 N 32.83338558 22.76604994 26.74982831 H 30.06166140 24.23654479 26.32298129 C 32.04944039 23.60418282 26.56763250 H 31.24698428 25.13801775 25.39005018 N 30.27130962 26.89132768 27.33651677 C 31.16608978 25.71035960 27.47232634 C 30.62453604 27.72088824 28.51784215 H 29.76044976 27.86049423 29.18019673 H 31.00255679 28.70815760 28.21804627 C 31.70751331 26.80597418 29.10515828 H 32.19892858 27.15059642 30.01925774 C 31.04152542 25.40028907 28.99554395 H 31.70976999 24.59328272 29.31469444 H 30.03033140 25.26038906 29.39929437 C 32.50428121 26.41882215 27.82797967 H 32.84367529 27.21707046 27.15557462 H 33.30530267 25.69954464 28.02783887 C 31.07091865 24.66558807 26.36820500 C 29.03621145 26.89246046 26.75453917 NAME = C10H11Cl2NO4:GW5000.v0 # Number of atoms: 28 # Common name: Unknown # InChI=1S/C10H11Cl2NO4/c1-3-16-9(14)7-5(11)6(12)8(13-7)10(15)17-4-2/h13H,3-4H2,1-2H3 # SMILES : CCOC(=O)c1[nH]c(c(c1Cl)Cl)C(=O)OCC # Smarts: Unknown # Reference code: NIPXOA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 72, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 42.67994908 41.16368815 38.60531137 H 42.64413398 40.72226608 39.60918786 C 43.12925367 40.14841347 37.57830840 H 43.17790178 40.57163044 36.56520111 H 42.46915661 39.27059492 37.54093048 H 43.35620328 42.02737253 38.63070195 H 41.67374976 41.52268028 38.35188684 O 48.68221719 35.62232344 35.63452270 O 50.26619005 35.98692011 37.23433700 C 49.07078308 36.18653263 36.64685823 C 51.13131068 35.01696873 36.58150100 H 50.60871049 34.05068707 36.54901743 H 51.29739418 35.34051851 35.54448355 C 52.41600645 34.95024680 37.37683668 H 52.22635903 34.63231777 38.40972152 H 53.09796512 34.22486133 36.91393374 H 52.91763760 35.92577075 37.40131933 N 47.01847749 37.45463993 36.84087145 H 46.63676208 37.02219462 36.00244529 O 44.46220720 39.70738066 37.95786162 Cl 46.92335660 39.85046722 39.90547957 Cl 49.74518105 38.04181162 39.55412796 C 45.02024209 38.78484412 37.15069731 C 46.36277133 38.38618137 37.59034239 C 47.21719813 38.73071136 38.65093956 C 48.40154307 37.97144745 38.50349455 C 48.25011876 37.17596930 37.35547093 NAME = C16H14N2O(3):GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H14N2O/c1-2-19-16-9-5-14(6-10-16)12-18-15-7-3-13(11-17)4-8-15/h3-10,12H,2H2,1H3/b18-12+ # SMILES : CCOc1ccc(cc1)/C=N/c1ccc(cc1)C#N # Smarts: Unknown # Reference code: EOBABA # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.16007023 31.24358218 20.61656105 H 25.74374820 29.19436693 20.33840344 H 25.69060175 31.57743893 19.72294358 H 24.77180835 27.14272228 20.77083141 C 24.46188918 32.18271231 21.38947395 C 23.78289555 31.73188687 22.54188959 C 23.80672208 30.39813537 22.89690322 C 24.51177532 29.46429060 22.11041741 O 24.46915515 28.18129020 22.55006661 C 25.16744410 27.17243698 21.80005110 C 24.95689735 25.84914434 22.50492767 H 23.24103477 32.45842122 23.14620928 H 23.28700281 30.03818300 23.78403167 H 26.23862579 27.43059970 21.74930089 H 25.47682071 25.05033540 21.96022700 H 23.89043556 25.59597820 22.55290483 H 25.35228536 25.88268386 23.52779787 N 23.55233740 40.94121757 19.49904890 C 23.60596322 39.83386933 19.86026669 C 23.67530462 38.48035259 20.30104806 C 23.81552745 35.80639873 21.17137506 C 23.51752537 36.10981122 19.82637498 C 23.44699071 37.42776152 19.39685624 C 24.45428140 33.57830831 20.98632301 H 23.30852323 35.29989147 19.12789181 H 23.20787685 37.65661987 18.35925185 H 25.01367833 33.81271947 20.06091423 C 23.95713850 38.18448462 21.64922543 C 24.00965953 36.86780419 22.07742162 N 23.86334568 34.50433016 21.65818330 H 24.12399534 38.99974783 22.35150232 H 24.21375674 36.62896081 23.12018073 NAME = C13H11N5O4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C13H11N5O4/c1-17-9-6-14-16-12(19)10(9)11(15-13(17)20)7-3-2-4-8(5-7)18(21)22/h2-6,11H,1H3,(H,15,20)(H,16,19)/t11-/m1/s1 # SMILES : O=C1N[C@H](c2cccc(c2)N(=O)=O)c2c(N1C)cn[nH]c2=O # Smarts: Unknown # Reference code: EPATAR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 7.81357368 7.31404189 19.05844195 H 8.36794938 5.31785654 18.39177649 H 7.79326666 7.74180849 18.05688881 O 5.64898118 6.31902132 23.95329818 N 3.68475355 7.45762211 23.63596749 C 5.70793290 8.47074403 22.90964128 N 5.55239542 10.68057440 21.96771233 C 4.95285215 9.55763229 22.51901258 N 2.92186391 8.47184365 23.24204517 C 5.08392395 7.33135231 23.53330945 C 3.53029603 9.49978595 22.70329517 C 7.19386691 8.44406606 22.68023666 C 6.95193744 10.87151937 22.05098733 C 7.54886812 7.58649367 21.45997065 C 7.52287810 8.11604616 20.16300663 H 3.19045961 6.67356086 24.05759074 H 7.28553134 9.16827354 20.00731912 H 7.66368964 7.97897989 23.55966829 C 4.76042541 11.79491461 21.45711187 H 2.87695501 10.31447608 22.40230083 H 5.46208759 12.51569069 21.03007060 H 4.19458416 12.29094997 22.25866625 H 4.06796334 11.44947305 20.67919829 N 7.65631351 9.82320294 22.58271294 C 7.87954798 6.24122504 21.64193231 C 8.16594063 5.46121628 20.52590342 O 8.68743647 3.34419020 19.71705061 N 8.52633057 4.03488610 20.72565292 O 8.64380218 3.63375021 21.88331928 H 8.65803382 9.98451833 22.56712989 H 7.89355670 5.79353165 22.63352422 O 7.48157840 11.92023737 21.70336735 NAME = C13H17ClO4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H17ClO4/c1-11-2-4-12(5-3-11)17-8-6-16-7-9-18-13(15)10-14/h2-5H,6-10H2,1H3 # SMILES : ClCC(=O)OCCOCCOc1ccc(cc1)C # Smarts: Unknown # Reference code: EPAXAV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 56, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 50.67012482 45.76695408 50.34707917 H 49.68338378 45.63389933 47.04405905 C 47.79401655 44.21743685 51.27710528 C 46.67589515 43.20511630 54.60771940 C 47.74747591 43.53186137 53.58220315 C 49.10282855 44.70369686 51.35601934 O 47.13499142 43.57570966 52.28975317 H 49.69749850 44.58097772 52.25822085 H 48.54294877 42.76449193 53.60144192 H 48.18972754 44.50965698 53.83219661 H 46.08205423 42.33586400 54.27465583 H 47.17284887 42.93168625 55.55018291 H 43.80330584 44.09470350 54.59367192 C 47.06336153 44.39705898 50.09286190 C 48.94164962 45.57629306 49.07754394 C 47.63337218 45.06488398 49.01695583 C 49.54524079 46.30417479 47.90550015 H 47.04508394 45.20230146 48.10782788 H 46.04285589 44.01889448 50.04557844 H 48.90287512 47.13105652 47.57044727 H 50.52549892 46.72522921 48.15986497 Cl 48.77514933 48.45212303 52.48198251 C 44.48118858 45.97786601 53.84182486 C 46.41357224 47.29028916 53.28264770 C 44.69843786 44.49860192 54.08245769 C 47.20472758 47.73501679 52.05921201 O 45.41086554 46.47855852 52.84811025 O 46.60739091 47.62172569 54.42603257 O 45.84672024 44.31961402 54.90947104 H 44.81367632 43.97967730 53.11956436 H 44.60660765 46.54612941 54.77217289 H 43.47867419 46.14878358 53.42718881 H 47.37671845 46.88825265 51.38866873 H 46.61944704 48.49159734 51.52124832 NAME = C17H12BrIO2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C17H12BrIO2/c1-20-13-9-7-12(8-10-13)17-15(19)14(18)16(21-17)11-5-3-2-4-6-11/h2-10H,1H3 # SMILES : COc1ccc(cc1)c1oc(c(c1I)Br)c1ccccc1 # Smarts: Unknown # Reference code: EPOWIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 111, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) I 51.98581574 40.40266683 53.13428940 Br 53.78800829 39.98184797 56.30378637 C 53.37179562 41.70440200 53.96844408 C 53.87179312 42.88048006 53.44282100 C 54.05695497 41.47822333 55.20341802 H 51.63401518 43.02231380 51.86432970 O 53.24336806 46.05921163 48.83207855 C 53.30887394 45.25986496 49.93478927 C 54.51495476 45.30702478 50.65221172 C 52.04030365 46.04452144 48.06804522 C 52.27676555 44.42423134 50.38085391 H 51.17929813 46.38627836 48.66386605 H 51.83100667 45.04144209 47.66412862 H 52.20623241 46.74063412 47.24025981 H 51.32557337 44.37568394 49.85563772 C 54.68531079 44.52940598 51.78418460 C 53.65971445 43.67500035 52.24559072 O 54.82633297 43.36087833 54.30586986 C 55.94171261 42.90204148 56.37395304 C 56.00248085 42.31258679 57.65161639 C 54.94917419 42.51663093 55.38517425 C 56.97006421 42.71139969 58.56990165 C 57.89463009 43.70508109 58.24377316 H 55.28426061 41.54546526 57.92989071 H 56.99641495 42.24243820 59.55348238 H 55.31020998 45.96011578 50.29520444 C 56.87743027 43.90929955 56.05755730 C 57.83890536 44.30255780 56.98239356 H 55.62961083 44.57156864 52.32397101 H 56.84467329 44.38035567 55.07722341 H 58.64990894 44.01330357 58.96617649 H 58.55322609 45.08107705 56.71430830 NAME = C16H16N2(2):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H16N2/c1-18-16(11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)12-17-18/h2-10,12,16H,11H2,1H3/t16-/m0/s1 # SMILES : CN1N=Cc2c([C@@H]1Cc1ccccc1)cccc2 # Smarts: Unknown # Reference code: EQAJUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 53.91128428 56.14708543 58.19268477 H 54.33116520 55.94266658 55.84712220 H 54.32016819 54.91446886 53.53743594 C 54.74498661 58.27498010 53.92288584 H 54.05887202 58.54281265 54.72927284 C 54.45486135 58.66088469 52.61432378 H 53.54679432 59.22659723 52.40434643 C 57.46483320 54.10087167 56.78304880 H 58.37585969 53.60752137 57.12352880 C 55.19377677 54.33512874 53.83908287 C 55.70786808 53.35052160 52.99213832 H 55.22454077 53.15054807 52.03634071 C 56.85167219 52.63678136 53.36352409 H 57.25735255 51.87441779 52.69832195 C 57.46642890 52.88856417 54.58695312 H 58.33966736 52.31088477 54.89427851 C 56.95351318 53.87380641 55.44734567 H 55.10486228 58.63105373 50.55376153 H 57.18105009 57.34856545 51.05695909 N 56.79880941 54.74670592 57.70086339 N 55.63279304 55.32506391 57.34446692 H 55.38629222 57.10994538 58.50154813 H 55.14215044 55.55694415 59.34486299 C 55.40888967 55.74776731 55.95642330 C 55.81849922 54.61095804 55.05325068 C 56.17670823 57.07469797 55.62027213 H 55.86602433 57.84209520 56.34396236 H 57.25115942 56.89915135 55.76864297 C 55.90914812 57.55160857 54.22105883 C 55.32847705 58.32861889 51.57671362 C 56.49237523 57.61194036 51.85993698 C 56.77736348 57.22673868 53.16963206 H 57.68040028 56.65319555 53.38288485 NAME = C11H15NO3S:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H15NO3S/c1-12(2)11(16)15-10-6-8(13-3)5-9(7-10)14-4/h5-7H,1-4H3 # SMILES : COc1cc(cc(c1)OC)OC(=S)N(C)C # Smarts: Unknown # Reference code: ERIWEH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 23.19716586 39.31876685 31.84709351 C 23.89045524 39.07526451 32.99970139 C 24.46739896 37.85049392 34.96726163 O 24.20438711 36.80925579 35.86631994 N 24.18473454 34.68138925 36.52368737 C 24.87377820 40.02891764 33.31097382 C 23.66702801 37.97604655 33.82977738 C 24.66492498 35.54482575 35.59161963 C 22.21388696 38.36566178 31.45565650 C 25.64188404 39.87077061 34.46322373 C 25.44063358 38.76802508 35.31066654 C 24.63249351 33.30033464 36.56752025 H 23.76398309 32.62612289 36.58560497 H 25.23871103 33.10055582 35.67949138 H 22.92488008 37.21464018 33.61146944 H 21.40323208 38.29308188 32.19841466 H 22.65771893 37.36981384 31.30046407 H 21.80440282 38.73278539 30.50942349 H 26.04886026 38.63851018 36.20200273 C 23.34959244 35.11799905 37.63790450 H 23.95928754 35.42374389 38.50399953 H 22.71125274 34.27964110 37.94295276 H 22.71903505 35.95924484 37.34227998 H 25.23730607 33.11974461 37.47054420 H 25.00507765 40.86644075 32.63128185 O 26.62206308 40.73615401 34.85806389 C 26.88556324 41.86187260 34.02715234 H 27.20767716 41.55344257 33.01991498 H 26.00447271 42.51797451 33.94332799 H 27.69832008 42.40796483 34.51603713 NAME = C11H12N2O5:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1 # SMILES : OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C#C)c(=O)[nH]c1=O # Smarts: Unknown # Reference code: ETYXUR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.09384473 19.60319111 15.87375469 O 17.76057509 19.13362683 14.96789694 C 17.45324919 20.74584470 16.73163033 H 15.55029939 18.25276298 15.63653704 N 15.37564396 20.52552421 17.94199041 C 14.94407469 19.41836312 17.18806444 O 13.89204107 18.83376788 17.39496291 C 16.57762472 21.13510057 17.70671850 C 14.49687215 21.00292388 19.01667291 C 15.00208879 20.70286403 20.43129000 C 14.38312529 21.83754389 21.25562041 O 13.02881240 21.58014860 21.63400374 C 14.36087123 23.00522963 20.25947251 O 14.40133180 22.42283711 18.92908310 H 16.79590837 21.98869195 18.34413043 H 13.52442055 20.53184629 18.82277368 H 16.10012268 20.75929032 20.46631858 H 14.70105819 19.70687795 20.77734420 H 14.99468625 22.08064345 22.14162632 H 13.41138095 23.55256972 20.35175720 H 16.48787380 23.39458535 20.43636813 H 13.02062617 20.83929773 22.26013451 C 15.53776893 23.96619382 20.39546326 O 15.56307394 24.92334883 19.34863678 H 15.44790979 24.52676462 21.33706271 H 15.42604374 24.43616043 18.51811351 C 18.68020146 21.41796578 16.52670941 C 19.73585900 21.98386533 16.34006281 H 20.66649225 22.48169012 16.16887844 NAME = C15H15F3N2O2S:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H15F3N2O2S/c1-3-22-13(21)11-8(2)19-14(23)20-12(11)9-4-6-10(7-5-9)15(16,17)18/h4-7,12H,3H2,1-2H3,(H2,19,20,23)/t12-/m0/s1 # SMILES : CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(cc1)C(F)(F)F # Smarts: Unknown # Reference code: EVABAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 34.33958756 20.15494358 27.48510376 N 36.18927941 24.26334579 29.02530924 C 35.31931118 22.26949887 27.93843635 O 32.98062954 21.88700971 28.03357829 C 34.82508022 24.54470885 26.95496216 C 35.07244029 23.74243031 28.23563925 C 34.10793577 21.45291575 27.82654093 C 35.86431220 25.19709146 26.28030853 C 33.15838332 19.32056639 27.37428316 C 35.61806749 25.88875111 25.09606753 H 34.16829472 23.80766482 28.85477515 H 36.06613343 25.14100525 29.51917979 H 32.63704198 19.31619455 28.34188179 H 36.87693261 25.18881437 26.68172872 H 32.47819461 19.76732316 26.63569207 H 32.74849907 17.27219437 26.87244724 F 34.11217002 25.78358637 22.21299756 F 32.82641718 27.22209829 23.23798277 F 34.96486847 27.62756823 23.01790536 C 34.05865350 26.64741416 23.27143214 C 33.52721356 24.61546007 26.42960228 C 33.27660766 25.30496092 25.24736643 C 34.32372954 25.94217755 24.57500383 H 32.71315275 24.11288967 26.95059173 H 32.26345498 25.35770519 24.85163221 S 38.79618897 24.72183750 29.43166159 N 37.63067306 22.71661331 28.13358702 C 37.47660284 23.89523912 28.84442178 C 36.61000628 21.83330019 27.82634675 C 37.08920219 20.46893268 27.42446808 C 33.61713286 17.93717809 26.96603905 H 38.59511630 22.41457820 28.04615450 H 34.13418503 17.95889382 25.99796153 H 34.29634717 17.50621371 27.71300497 H 36.87714178 19.73399117 28.21194497 H 38.17250648 20.48030472 27.24962592 H 36.58593344 20.11945951 26.51860321 NAME = C19H18O(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H18O/c1-2-15-13-16(12-14-8-4-3-5-9-14)19(20)18-11-7-6-10-17(15)18/h3-12,15H,2,13H2,1H3/b16-12+/t15-/m1/s1 # SMILES : CC[C@@H]1C/C(=C\c2ccccc2)/C(=O)c2c1cccc2 # Smarts: Unknown # Reference code: EVECIS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.61353241 34.10324098 24.74543444 C 29.00622143 34.20899033 24.93305531 C 29.89270799 33.53776959 24.09364719 C 29.41357125 32.74670064 23.04738107 C 28.03560489 32.60993698 22.86217958 C 27.14891055 33.26785995 23.70943012 H 25.69077029 34.25044808 25.74946096 H 29.39572050 34.78763024 25.76895536 H 30.96591547 33.62453496 24.26402928 H 30.11002455 32.22598662 22.39052135 H 27.65165938 31.98107257 22.05891801 H 26.07356807 33.15272134 23.56734197 C 26.18792640 38.86792154 26.52654296 C 26.01514500 40.22841826 26.80350538 C 25.05894687 40.65579908 27.72312321 C 25.36939631 37.93145115 27.19082823 C 25.48564325 36.46927131 26.91054392 C 26.68132514 36.02726265 26.12366738 C 27.77668000 37.03980244 25.93689269 C 27.19802542 38.40113337 25.50643708 C 26.56604798 38.36491767 24.09299600 C 27.52555352 37.93915150 22.98140128 H 28.02560056 39.12941428 25.48223070 H 25.69384050 37.69273399 24.10829247 H 26.16847249 39.36866995 23.87904062 H 28.43607298 38.55658660 22.97616895 H 27.04941869 38.04466048 21.99760827 H 27.83314341 36.88943988 23.08137251 H 26.64413006 40.96019274 26.29304330 H 24.94631116 41.71989716 27.93261138 H 28.51090537 36.69294388 25.20100803 H 28.32378715 37.17978876 26.88456468 O 24.63184441 35.67641379 27.30824538 C 24.24885348 39.72298656 28.38018127 C 24.40379913 38.36912886 28.11006892 H 23.50242731 40.05746865 29.10035470 H 23.78552421 37.61636794 28.59843295 NAME = C15H13NO4:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H13NO4/c1-15(2)19-13(17)11(14(18)20-15)7-9-8-16-12-6-4-3-5-10(9)12/h3-8,16H,1-2H3 # SMILES : O=C1OC(C)(C)OC(=O)C1=Cc1c[nH]c2c1cccc2 # Smarts: Unknown # Reference code: EVIBIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 42.95390511 17.29943049 18.97011314 N 43.61894231 14.64670460 22.06673490 H 44.24138116 13.91001761 21.75848513 C 42.38466184 16.52994456 22.03374864 C 43.21649675 15.68229011 21.28830907 H 43.53586281 15.79834065 20.26013981 C 41.72505094 17.73743564 21.68587826 C 41.53718743 18.45489360 20.52471810 C 42.07782322 18.11366984 19.20349706 H 39.22473260 17.88897549 19.13288902 H 39.13933505 18.04294201 17.36098135 C 43.08573433 14.75625699 23.34602652 C 43.23476130 13.92471372 24.45513642 H 43.84325101 13.02134845 24.41472057 C 42.57092917 14.29925170 25.62022259 H 42.66047641 13.67864341 26.51097417 C 41.78641875 15.46632665 25.66464443 H 41.28073687 15.73131478 26.59259706 C 41.64397203 16.28709785 24.54951337 H 41.03068744 17.18646304 24.60532472 C 42.30316527 15.93619770 23.36373435 H 41.22439199 18.21905871 22.53168258 O 41.58055142 18.82800071 18.14234957 O 40.36705299 20.33146116 19.52298093 O 40.48621781 20.23709050 21.74219767 C 40.75722300 19.71000957 20.68343684 C 40.34991530 19.56299211 18.30688564 C 39.16066333 18.60373398 18.30274069 C 40.31269665 20.57086462 17.17420563 H 40.32163552 20.05028156 16.20985607 H 41.18899630 21.22549753 17.23594508 H 39.40492339 21.18056264 17.24673692 NAME = C9H9NO2(2):GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C9H9NO2/c11-9-10(6-7-12-9)8-4-2-1-3-5-8/h1-5H,6-7H2 # SMILES : O=C1OCCN1c1ccccc1 # Smarts: Unknown # Reference code: NIQTAJ01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 80, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 10.45295911 17.70853499 19.47734920 H 8.54170848 18.96353551 20.47607263 H 12.71134732 17.85965859 20.46590593 C 12.11203267 19.21564242 22.03620407 C 9.53692490 19.03523693 20.91297350 C 11.88711183 18.41558101 20.90139302 C 11.03399209 19.92226984 22.59722589 H 11.17769095 20.54597310 23.47723808 C 9.76087228 19.82917287 22.03588935 H 8.94014446 20.38526075 22.48890385 O 15.52314127 18.90532249 23.18838181 N 13.39275952 19.34437005 22.61208501 O 14.57271544 17.56450474 21.63009581 C 14.48097808 18.50568502 22.38161232 C 13.65847436 20.24128896 23.72778140 H 13.32662783 21.26505493 23.50983349 H 13.15109120 19.89741074 24.64536112 C 15.18275718 20.14418771 23.83532177 H 15.54338747 20.10596423 24.86874105 H 15.68593500 20.96618277 23.30445257 NAME = C18H16ClN3S:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H16ClN3S/c1-22(2)16-9-3-13(4-10-16)11-20-18-21-17(12-23-18)14-5-7-15(19)8-6-14/h3-12H,1-2H3/b20-11+ # SMILES : Clc1ccc(cc1)c1csc(n1)/N=C/c1ccc(cc1)N(C)C # Smarts: Unknown # Reference code: EVIWAI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.24915648 29.28821044 36.06913023 H 31.91698950 29.53937180 35.24837746 C 29.95301507 28.76691702 35.80022460 C 30.38698497 28.87521958 33.38847386 H 31.29754859 28.25340731 33.39362038 H 29.84796970 28.67613248 32.45784099 C 28.20340436 28.01362748 34.25911582 H 27.40338499 28.63558308 34.69145894 H 28.10469285 26.99483692 34.66958411 H 28.03950691 27.95982720 33.17908408 H 30.33002161 28.92685699 44.08188332 C 30.18577752 28.89437077 46.23240855 H 29.18963229 28.45558436 46.25047309 H 30.57479496 29.09002483 40.62222603 C 30.86337291 29.17361327 38.47009167 C 29.12960339 28.45144654 36.91133662 H 28.13250471 28.04561651 36.75945759 C 29.58161647 28.65408989 38.20392482 H 28.92740950 28.40324757 39.04092735 H 30.69447504 29.93288519 33.38020656 Cl 30.04523061 28.87192891 48.94805461 N 32.07763090 29.69685851 42.53284635 N 32.46282254 29.84269831 40.13966698 C 30.83462975 29.19789608 47.42895173 C 32.10933653 29.72411328 44.98582500 C 30.82373422 29.15808382 45.02389747 C 32.75313639 29.98765830 43.68995478 C 32.78599224 29.98747023 41.46255661 C 31.29170243 29.36660416 39.83249611 C 31.68370373 29.48378952 37.36452342 H 32.67907140 29.88421194 37.55395493 S 34.37030389 30.65340562 41.83179944 C 32.11169680 29.76163306 47.42312396 H 32.60726078 29.99520632 48.36364075 C 32.73708303 30.01987022 46.20778846 H 33.73306762 30.46175119 46.22124311 C 34.02053811 30.51775911 43.49916794 H 34.74649683 30.82411835 44.24404361 NAME = C12H18Cl2N2O2(2):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H18Cl2N2O2/c1-11(2)6-15-8(17)4-5-12(15,3)16(7-11)10(18)9(13)14/h9H,4-7H2,1-3H3/t12-/m1/s1 # SMILES : O=C(N1CC(C)(C)CN2[C@@]1(C)CCC2=O)C(Cl)Cl # Smarts: Unknown # Reference code: EVOREN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 7.50641392 28.31949835 20.35219855 O 6.03813059 30.89924036 18.72627892 O 9.49010551 35.90779089 18.64582454 N 8.07291062 31.64942817 19.47971394 N 8.72188704 33.95005691 19.59611141 C 7.80548020 29.26663114 18.84985831 H 8.88526621 29.26395568 18.68869123 C 7.20294676 30.68563321 19.02784808 C 9.22380604 31.32562558 20.33874943 H 10.21735050 32.40918643 17.96728416 C 7.56238999 33.05721962 19.57698427 C 6.69059092 33.22259720 20.83195951 H 6.31364279 34.25184775 20.88747280 H 5.83768881 32.53553349 20.78612294 C 6.83662246 33.51164194 18.28014465 H 5.75496311 33.38829978 18.36439123 H 7.17490386 32.88147244 17.44883911 C 7.28953986 34.95683756 18.05939829 H 6.61236147 35.68973060 18.52414809 H 7.38992986 35.23462682 17.00468589 C 8.63400149 35.04149568 18.75879002 H 7.25549625 33.02161339 21.75131752 H 8.90589674 31.34954219 21.39711109 H 9.54127285 30.29664753 20.14688121 C 10.41492689 32.27846955 20.14653146 C 11.49252750 31.92895419 21.17876551 H 11.87702151 30.91113203 21.02316121 H 12.34251428 32.62042404 21.10107603 C 10.97536425 32.16465733 18.72184328 H 11.82117617 32.85019564 18.58051128 H 11.33225372 31.14375135 18.52357438 C 9.88353739 33.69695267 20.41583983 H 10.61888491 34.47205049 20.16100020 H 11.10373804 31.98909196 22.20554481 H 9.63738008 33.80509313 21.48713108 NAME = C16H14N2O6:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H14N2O6/c1-23-13-7-3-11(4-8-13)15(16(17(19)20)18(21)22)12-5-9-14(24-2)10-6-12/h3-10H,1-2H3 # SMILES : COc1ccc(cc1)C(=C(N(=O)=O)N(=O)=O)c1ccc(cc1)OC # Smarts: Unknown # Reference code: EVULUC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 34.71412244 31.53450707 38.26517238 H 36.57246669 31.23840592 35.87455537 H 33.91703414 31.23840173 37.58414141 C 35.56843082 30.80181924 34.02935373 C 34.92106869 30.80181808 39.42934461 H 36.20406184 29.94492147 33.81888610 H 34.28543818 29.94492011 39.63981293 C 34.54784109 31.18281992 33.14465584 C 35.94165668 31.18282126 40.31404345 C 35.03565271 29.40728901 31.61911758 C 35.45384790 29.40729118 41.83958384 H 34.62838896 29.06286282 30.66409417 H 34.95114130 28.60105489 32.36405208 H 35.53836382 28.60105711 41.09464991 H 36.09404929 29.67964394 31.48790079 H 34.39545007 29.67964157 41.97079939 O 34.24875776 30.54045455 31.98610193 O 36.24073864 30.54045943 41.47259951 H 35.86111217 29.06286754 42.79460794 C 35.24474991 33.42389807 36.72934939 C 35.24475021 34.78855607 36.72935152 C 35.00109871 32.66608066 35.49386735 C 35.48840036 32.66607849 37.96483016 C 33.74623250 32.29786489 33.44531658 C 36.74326592 32.29786526 40.01338139 H 32.94485759 32.56596625 32.75856264 H 37.54463944 32.56596876 40.70013597 C 33.97643931 33.02882730 34.59593410 C 36.51306058 33.02882483 38.86276237 H 33.33575196 33.88122031 34.82175543 H 37.15374869 33.88121667 38.63693939 N 35.19408744 35.62057202 37.94135007 N 35.29541217 35.62057227 35.51735408 O 34.37645008 35.32463936 38.81109189 O 36.11304615 35.32463629 34.64761059 O 35.99041810 36.56147454 37.98924484 O 34.49909002 36.56148194 35.46946464 NAME = C13H16N2O(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C13H16N2O/c1-9-8-11-6-7-12(9)15(16-11)13-5-3-4-10(2)14-13/h3-5,8,11-12H,6-7H2,1-2H3/t11-,12+/m0/s1 # SMILES : CC1=C[C@@H]2CC[C@H]1N(O2)c1cccc(n1)C # Smarts: Unknown # Reference code: EWIYAK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 26.66634625 26.42022510 25.38876795 H 26.32011425 25.59772448 24.76234688 C 26.22302354 26.66746809 26.63444535 C 25.20284247 25.89602232 27.40180644 H 24.87130187 25.00492610 26.85371336 H 24.32724070 26.52842571 27.61391634 H 25.60039063 25.57443748 28.37724773 C 25.08182859 29.40044047 26.13276666 C 24.50917112 29.81678017 24.91653462 H 25.08801435 29.78795099 23.99899391 C 23.19319537 30.25470126 24.94861996 H 22.70921280 30.58085479 24.02727819 C 22.49095963 30.27538842 26.15618225 H 21.45826024 30.61788164 26.20120016 C 23.14463470 29.83914449 27.31319754 C 22.45821668 29.81899922 28.65176584 H 22.46221223 28.80231742 29.06888805 H 21.42042604 30.16491890 28.58192348 H 22.99470238 30.45902462 29.36580987 N 26.43649310 29.03739749 26.21990176 N 24.41544732 29.40644275 27.29695690 C 26.79899683 27.95893049 27.17999906 C 28.33380027 27.89048224 27.22711946 H 28.63390102 27.14559713 27.97501426 H 28.71984786 28.86532784 27.55220332 C 28.85734798 27.53114566 25.81525711 H 29.53804376 28.30490092 25.43703328 H 29.39654141 26.57422678 25.80727969 C 27.63294200 27.44593400 24.89151970 H 27.90391163 27.32802071 23.83665793 O 27.00093383 28.78465535 24.92445894 NAME = C10H14O7:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H14O7/c1-5(11)9(12)6-3-14-8(2)10(13,17-6)7(16-9)4-15-8/h6-7,12-13H,3-4H2,1-2H3/t6-,7-,8+,9+,10-/m0/s1 # SMILES : CC(=O)[C@@]1(O)O[C@H]2CO[C@@]3([C@]2(O[C@H]1CO3)O)C # Smarts: Unknown # Reference code: EXAROK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 18.74591445 18.80614187 19.89641658 C 19.24571412 20.57635294 19.32081020 O 18.08153506 22.40690563 20.15091714 C 19.02441390 22.05134912 21.19187465 H 18.44280215 21.65069964 22.03211848 C 18.52206310 21.89441047 18.92391543 C 17.35355918 21.76412965 17.97109433 H 16.91946360 22.75769494 17.81192982 H 16.59394016 21.09160934 18.38139826 H 17.68992650 21.36322618 17.00677523 O 20.11677812 20.05531428 18.31327873 O 22.54923831 19.84873714 19.58257193 H 21.92773716 19.19189933 19.21718094 H 20.13829650 20.15144332 21.27939999 H 21.75003144 20.60768174 17.20721123 O 19.50800828 22.82801882 18.42525531 O 21.25843260 21.64935802 20.37145103 O 23.58904107 22.41876467 18.01243089 H 19.58216621 22.94038225 21.51722988 C 19.98891386 21.01529266 20.61064330 C 20.46075569 22.30108958 17.50771765 H 21.19491754 23.09598827 17.33610756 H 19.98709710 22.05530114 16.53913493 C 21.14171746 21.03446105 18.01421255 C 22.00634516 21.13320002 19.28475620 C 23.24595734 22.05553011 19.12166354 C 23.98331738 22.40707059 20.38275169 H 24.90867273 22.93515633 20.13520440 H 24.19630223 21.49732611 20.96069223 H 23.34360678 23.03699591 21.01617628 NAME = C5H7N3O:GW5000.v0 # Number of atoms: 16 # Common name: Unknown # InChI=1S/C5H7N3O/c1-3-5(8-9)4(2)7-6-3/h1-2H3,(H,6,7) # SMILES : [O][N]c1c(C)n[nH]c1C # Smarts: Unknown # Reference code: EXISAG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 59, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 35.98115520 26.09457288 37.05728748 C 36.70441981 26.01558832 38.16900469 C 37.13272184 24.70189829 38.72276642 H 36.76561028 23.89221458 38.08292655 C 36.96993665 27.32506228 38.68815375 C 36.34535499 28.22918654 37.79754282 C 36.25598066 29.70965383 37.78226664 H 35.68026080 30.06797440 36.91824406 H 35.78618117 30.07532775 38.70477678 H 37.25943035 30.15441169 37.75603731 H 35.24885352 27.73625189 36.06127687 H 36.74571767 24.56044104 39.74046815 H 38.22705088 24.64183991 38.78799474 O 37.85059413 28.74482229 40.16829715 N 37.70599653 27.55401266 39.84486520 NAME = C20H26O4S:GW5000.v0 # Number of atoms: 51 # Common name: Unknown # InChI=1S/C20H26O4S/c1-4-14-20(2,25(21,22)19-8-6-5-7-9-19)15-16-24-18-12-10-17(23-3)11-13-18/h5-13H,4,14-16H2,1-3H3/t20-/m1/s1 # SMILES : CCC[C@@](S(=O)(=O)c1ccccc1)(CCOc1ccc(cc1)OC)C # Smarts: Unknown # Reference code: UPIDAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 37.16618480 45.23723983 46.10729577 O 37.18993848 46.11298074 43.74070895 C 40.12621697 46.84761519 42.66335699 C 39.57839622 45.61494076 44.94782043 C 39.52754086 44.23714643 44.25129421 H 38.91026615 43.55152233 44.84884991 H 39.03649369 44.33398703 43.27437617 C 40.12261745 45.51914353 46.37888125 H 39.55001586 44.80331498 46.97929319 H 40.10382409 46.49479332 46.88192908 H 39.05526278 46.98905982 42.46658163 H 40.22119465 47.65768407 44.66716979 C 37.74517271 47.77294037 45.70336104 C 37.71703656 50.14362692 45.28834421 H 37.70881353 50.98164059 44.59186702 C 37.74175923 48.83809145 44.79959438 H 37.73763750 48.63792570 43.72939720 C 37.70627521 47.99286286 47.08185186 H 37.67044695 47.14269973 47.76112508 C 37.68125303 49.30306066 47.56023705 H 37.64406353 49.48602761 48.63378561 C 37.69261401 50.37546752 46.66574812 H 37.67102828 51.39756795 47.04346121 O 40.66919716 42.39176643 43.31515618 O 44.96117051 39.19894599 41.82900803 H 40.40510561 45.92275214 42.13550048 C 40.37125657 46.68755585 44.16743547 H 41.43899531 46.45817233 44.32671346 C 40.89538805 43.59883088 44.04001280 H 41.56501781 44.26057957 43.46284263 H 41.38909241 43.37129619 45.00053542 H 41.17132492 45.19331730 46.35361975 C 41.76471486 41.63751497 42.97557276 C 41.50307065 40.47050433 42.25214074 H 40.46985848 40.22878076 42.00560854 C 42.54020940 39.63053296 41.85152110 H 42.30014409 38.73059105 41.28938054 C 43.86645580 39.95193482 42.17358086 C 44.12801852 41.11826313 42.89836861 H 45.16104846 41.36010742 43.14576987 C 43.09073039 41.95839933 43.29927787 H 43.33128051 42.85722401 43.86293894 C 44.73149077 38.00650057 41.09065571 H 44.25613058 38.21432434 40.11782987 H 45.71864459 37.56469445 40.92099987 H 44.10746428 37.29242995 41.65301815 C 40.92390279 48.01875326 42.08827361 H 40.76073027 48.12040898 41.00740340 H 42.00451470 47.89122934 42.24985521 H 40.63165218 48.96864789 42.55993890 NAME = C8H7N3(2):GW5000.v0 # Number of atoms: 18 # Common name: Unknown # InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11) # SMILES : [NH]C1=N[C](c2c1cccc2)N # Smarts: Unknown # Reference code: EXUQAP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 69, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 33.23190841 38.82652964 41.09714010 C 33.53680750 37.58560612 41.67089360 H 32.41049978 41.45593500 39.99632089 H 33.40852536 42.45479784 38.97599931 H 32.25378614 39.28029410 41.26405368 H 32.79217987 37.07875395 42.28430547 H 37.74253907 40.33405102 38.26674220 N 35.43783623 40.89298532 38.95755116 N 37.43521674 39.54492156 38.85111030 C 34.28733916 40.70884797 39.56558764 C 34.21188408 39.43783261 40.32166336 C 34.78548120 36.98652462 41.46712953 C 35.76729540 37.60799768 40.68413289 C 35.46193192 38.83687736 40.11766468 C 36.23642183 39.76714809 39.24879440 H 34.99348314 36.02031397 41.92678828 H 36.74170064 37.14958163 40.51936158 NAME = C11H16O4:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C11H16O4/c1-6-2-3-7-8(11(13)14)5-10(12)15-9(7)4-6/h6-9H,2-5H2,1H3,(H,13,14)/t6-,7+,8-,9+/m0/s1 # SMILES : C[C@H]1CC[C@H]2[C@@H](C1)OC(=O)C[C@@H]2C(=O)O # Smarts: Unknown # Reference code: EXUVUP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 11.33932426 31.15156999 24.35211998 H 11.84077775 31.49185748 22.69146450 O 13.29303291 27.91699347 23.37632339 H 12.79083966 27.08815267 23.50352689 C 12.52190142 28.91010179 23.90298450 C 12.75642626 32.73347220 24.14756078 C 12.20813539 31.39120982 23.71747782 C 13.23052958 30.24878039 23.84424579 H 13.88899380 30.24054999 22.96572116 C 14.12745888 30.40471185 25.11774958 C 15.58542014 30.72480990 24.76024464 H 15.61661176 31.62657062 24.12740035 H 15.99140278 29.90241696 24.15278664 O 13.41234549 32.73927412 25.34359902 H 14.11645417 29.45983783 25.68551827 C 13.53352515 31.46874071 26.04947782 H 12.52579366 31.16146880 26.37436365 C 16.44058450 30.94439273 26.01114747 H 17.47060893 31.19889732 25.71937052 H 16.50625863 30.00136906 26.58331948 C 15.86821661 32.04388042 26.91794362 H 15.87425976 32.98760524 26.34670134 C 14.40671077 31.72860119 27.27089642 H 13.96366542 32.55050175 27.85199885 H 14.36629991 30.83097239 27.91122641 C 16.71107411 32.24225097 28.17826669 H 17.74879216 32.50131623 27.92631461 H 16.30900566 33.04908779 28.80672357 H 16.73569070 31.32588746 28.78784921 O 12.64118815 33.76307134 23.52292319 NAME = C12H14O6(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H14O6/c1-3-17-9-5-8(12(15)16)10(18-4-2)6-7(9)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16) # SMILES : CCOc1cc(C(=O)O)c(cc1C(=O)O)OCC # Smarts: Unknown # Reference code: EZEDUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 24.74821357 29.76923555 35.94553778 O 24.75592051 30.61686308 33.78440406 C 25.58245962 30.39913262 37.84572760 C 24.35050024 28.34292303 37.94825034 H 24.94340879 27.88216155 37.14006612 H 23.45030778 28.79256469 37.49602524 C 23.98092769 27.32312420 39.00503817 H 24.87958895 26.87845211 39.45032828 H 23.38348019 26.52001579 38.55409429 H 23.39100030 27.78619705 39.80577334 O 25.12699294 29.36418945 38.59358664 C 25.80166520 31.58572825 35.70514170 C 25.42155881 31.52113267 34.26345199 O 25.87082468 32.55137387 33.50095178 H 25.53699982 32.35174573 32.60410954 C 26.35029189 31.41347233 38.47178353 C 26.73040311 31.47806529 39.91347203 O 26.28113200 30.44782717 40.67597362 H 26.61495724 30.64745518 41.57281575 C 26.56949849 32.60006728 36.33119748 C 27.80145805 34.65627699 36.22867430 H 27.20854939 35.11703854 37.03685837 H 28.70165046 34.20663547 36.68089970 C 28.17103109 35.67607548 35.17188637 H 27.27236993 36.12074754 34.72659605 H 28.76847860 36.47918389 35.62283023 H 28.76095859 35.21300238 34.37115143 O 27.02496620 33.63500978 35.58333824 C 26.82116325 32.48239138 37.70002410 H 27.40374447 33.22996446 38.23138724 O 27.39603550 32.38233830 40.39252119 NAME = C13H21N2O:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H21N2O/c1-14(2)12(11-7-5-6-8-11)9-10-13(16)15(3)4/h5-8,11H,9-10H2,1-4H3 # SMILES : CN([C]([C@@H]1C=CC=C1)CCC(=O)N(C)C)C # Smarts: Unknown # Reference code: EZIHUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 30, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 17.44591903 24.95765425 31.73397089 H 17.17652415 24.06506001 31.18013902 C 17.14980459 26.24438905 31.34638954 H 16.56929654 26.52439147 30.47015648 C 17.75249236 27.16264343 32.27930208 C 18.44524384 26.43827471 33.22030048 H 18.97574578 26.85457444 34.07199279 C 18.93522488 24.00216228 33.61984132 C 20.08717758 24.35745894 34.53143185 H 19.83158303 25.28126260 35.06161767 H 20.24484304 23.60861275 35.31401324 C 19.50184530 21.60308948 33.94347234 H 19.10327552 21.07881476 34.82712577 H 19.59333179 20.87002532 33.12718366 C 17.35335905 22.21076464 32.97809526 H 17.44039479 21.91120731 31.92098403 H 17.02826857 21.33269765 33.55465198 H 16.59883446 22.99901592 33.05859576 N 18.61477853 22.68033105 33.52635004 H 17.66031149 28.24573699 32.24871502 C 21.38979619 24.58632067 33.75134772 H 21.26440911 25.46924462 33.10974210 H 21.58172572 23.74333340 33.06569908 C 22.58884890 24.74237838 34.68867893 H 20.50291179 21.96789320 34.17838468 C 23.98702886 25.45472382 32.72751314 H 23.08900971 25.26062413 32.13816931 H 24.27314133 26.50892985 32.58234085 H 24.79990760 24.82662147 32.32896222 C 24.93358594 25.33697392 34.99176596 H 25.74369843 24.65488254 34.68914586 H 25.31015890 26.36951747 34.92923250 H 24.63814440 25.11595710 36.02087804 N 23.77216292 25.16856240 34.13390472 O 22.49061504 24.48396044 35.89027977 NAME = C18H6F4N2O:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C18H6F4N2O/c19-11-12(20)14(22)16-15(13(11)21)23-17-8-5-1-3-7-4-2-6-9(10(7)8)18(25)24(16)17/h1-6H # SMILES : Fc1c(F)c(F)c(c2c1nc1n2c(=O)c2c3c1cccc3ccc2)F # Smarts: Unknown # Reference code: EZOPOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.11904546 48.33479998 42.75859048 C 41.86039481 47.92677046 40.63492181 H 41.06584725 47.19793721 40.79009922 C 42.28739922 48.22464473 39.35504107 H 41.83231565 47.73287640 38.49424341 H 43.33041216 49.01097652 36.97285370 O 43.67940178 49.88340425 43.91745508 N 46.49138954 52.29007513 41.22762139 N 45.07187398 51.06627158 42.51032501 C 46.70119416 52.58824368 42.55470669 C 45.83040249 51.84194460 43.39988640 C 44.03818445 50.12633611 42.78116525 C 43.46071815 49.49248064 41.57090065 C 43.31972271 49.16993034 39.13343593 C 43.78370476 49.50109212 37.83515131 C 44.79315489 50.42899975 37.66237363 H 45.14120678 50.67515195 36.65987925 C 45.38049031 51.06323614 38.77109279 H 46.17629232 51.79494677 38.64030742 C 44.95051530 50.76286654 40.05817507 C 45.53133505 51.39455976 41.21969863 C 43.91458995 49.81306779 40.26359194 F 46.89739878 53.08313006 46.62802008 F 45.11743457 51.34969753 45.66740956 C 46.81770821 52.90740469 45.30040339 C 45.88609240 51.99982063 44.78838046 F 48.44822344 54.19633073 42.30461405 C 47.62514560 53.49034542 43.09165812 F 48.54789804 54.49894457 45.02930708 C 47.67741650 53.64501915 44.47103788 NAME = C10H14Br2O4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C10H14Br2O4/c11-7-6-10(15-3-4-16-10)8(12)5-9(7)13-1-2-14-9/h7-8H,1-6H2/t7-,8+ # SMILES : Br[C@@H]1CC2(OCCO2)[C@H](CC21OCCO2)Br # Smarts: Unknown # Reference code: EZOPUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 157, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 20.20323133 26.15131742 21.00547396 C 16.14274061 26.24887811 20.97420219 H 15.12264054 26.64944242 20.94713885 C 16.57934536 25.58329804 19.67664439 H 16.41492511 24.49879327 19.66090648 H 16.10424004 26.04719558 18.79842536 O 17.99588841 25.81791437 19.65812565 Br 20.97321825 27.14534913 23.80043791 C 19.71679456 27.73936158 22.39357438 H 18.85657805 28.11486345 22.95833350 C 19.32272547 26.55989767 21.51880770 H 18.89146335 25.75690496 22.12900511 H 16.24829034 25.57248960 21.84038079 O 17.04515053 27.35552639 21.08093766 Br 17.57644606 28.72345087 18.22908276 C 18.83286975 28.12943842 19.63594628 H 19.69308625 27.75393655 19.07118717 C 19.22693883 29.30890233 20.51071297 H 19.65820096 30.11189503 19.90051555 H 22.30137397 30.29631040 20.18913988 O 21.50451378 28.51327360 20.94858301 C 20.28317693 28.90482507 21.56978600 H 18.34643298 29.71748258 21.02404670 C 22.40692370 29.61992189 21.05531848 H 23.42702376 29.21935758 21.08238182 C 21.97031895 30.28550196 22.35287628 H 22.13473920 31.37000673 22.36861419 H 22.44542427 29.82160442 23.23109531 O 20.55377589 30.05088563 22.37139502 NAME = C16H19NO3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H19NO3/c1-18-13-9-12-14(16(20-3)15(13)19-2)10-6-4-5-7-11(8-10)17-12/h4-7,9-11,17H,8H2,1-3H3/t10-,11+/m1/s1 # SMILES : COc1c(OC)cc2c(c1OC)[C@@H]1C=CC=C[C@H](N2)C1 # Smarts: Unknown # Reference code: EZOZIC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 15.88134863 22.94315062 22.66782874 H 15.19839637 22.41781826 22.13016168 C 17.27884148 22.59801890 22.36340289 H 17.37706599 21.51921259 22.56906273 C 17.60937542 22.80689448 20.90447227 H 17.18392195 22.04798913 20.24057702 C 18.32776807 23.78858549 20.31813486 C 14.20166537 24.67401627 22.71293041 H 13.46016191 23.91191591 22.47885864 C 15.55236621 24.29406536 22.81409018 C 18.16089952 23.34284057 23.36186890 H 19.21184831 23.06077731 23.21632448 H 17.86377736 23.01959796 24.36997198 H 11.46030599 24.69909656 23.31491605 C 18.99166172 24.94551193 20.90295445 H 19.64399439 25.49140742 20.21722756 C 18.86359106 25.44344418 22.14952587 H 19.42405361 26.34632827 22.39758886 C 18.00761967 24.86980402 23.25337254 H 18.36856610 25.31455288 24.19255719 C 16.53571632 25.25019082 23.11823483 C 16.13042699 26.57929546 23.32925891 C 14.78642333 26.96767806 23.25433254 C 13.81738419 25.99505109 22.93157751 C 17.31165237 28.56931885 22.76133267 H 17.55696259 28.17438064 21.76332948 H 18.16558296 29.13592746 23.14942706 H 16.42855699 29.21800388 22.69536758 C 14.08419287 28.57973984 24.82086461 H 13.22547185 27.98004042 25.16045014 H 13.81811607 29.64275298 24.84917321 H 14.94595492 28.39757221 25.48186990 C 11.51428079 25.50126892 22.56070784 H 11.66791040 25.05371317 21.56533741 H 10.57425624 26.06232442 22.56198461 O 17.10357613 27.49003984 23.68722354 O 14.41216536 28.28136932 23.45714797 O 12.52858822 26.44694345 22.87145089 NAME = C18H16N2S3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H16N2S3/c1-9-5-13(11(3)21-9)15-7-17-18(20-23-19-17)8-16(15)14-6-10(2)22-12(14)4/h5-8H,1-4H3 # SMILES : Cc1sc(c(c1)c1cc2nsnc2cc1c1cc(sc1C)C)C # Smarts: Unknown # Reference code: FACBOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 25.69914614 27.10142089 33.43059845 N 25.74215154 29.07819040 41.33468214 N 25.64998583 26.62489796 40.74997739 C 25.63277713 28.84363241 40.00655689 C 25.57732501 27.43940578 39.67262114 C 25.46650855 27.04295779 38.32100134 H 25.45074120 25.98414675 38.06701683 C 25.41179689 28.00359592 37.32708340 C 25.44299896 29.41557365 37.66242178 C 25.55366649 29.81481876 38.98438069 H 25.53867745 30.87034047 39.24940123 C 25.32915256 30.44292549 36.60575435 C 24.29877082 30.45135250 35.60985820 H 23.51417181 29.69905007 35.55678270 C 24.37958594 31.49155389 34.72415109 C 26.21006688 31.50198303 36.45814788 C 23.47319733 31.81356838 33.57992381 H 24.01230689 31.84008122 32.62211478 H 22.69241907 31.04683624 33.50211120 C 25.30001973 27.55025815 35.92033229 C 24.19550403 26.76660088 35.45652481 H 23.37051637 26.46725165 36.10202768 C 24.25157417 26.44736567 34.12378785 C 26.21994514 27.80979948 34.92158036 C 23.27461986 25.66076257 33.30975686 H 22.43570620 25.34507409 33.94248483 H 23.72874613 24.75599729 32.88062439 H 22.86308832 26.24761521 32.47604192 S 25.75494036 32.48042289 35.10413880 H 22.97738404 32.78694220 33.70536143 C 27.44915675 31.82852836 37.23127361 H 27.83128556 30.93299394 37.73766422 H 28.24178180 32.21168316 36.57492788 C 27.50722753 28.56645408 34.98958200 H 27.40130727 29.58542984 34.58934449 H 28.30263971 28.06338166 34.42364197 H 27.84072696 28.65370015 36.03100201 H 27.26945618 32.58976440 38.00532308 NAME = C16H18NO3P:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C16H18NO3P/c1-11-6-4-7-12(2)15(11)19-21(18)17-10-14-9-5-8-13(3)16(14)20-21/h4-9H,10H2,1-3H3,(H,17,18)/t21-/m0/s1 # SMILES : Cc1cccc(c1O[P@@]1(=O)NCc2c(O1)c(C)ccc2)C # Smarts: Unknown # Reference code: FACZUG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 53, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 19.97866860 17.33356392 25.60251562 H 19.41514500 16.34726346 24.23520974 H 19.80690399 18.06834591 24.00557305 C 20.18482090 24.05015349 27.58436631 H 19.56923260 24.85694713 27.98049586 C 19.60024318 23.02312770 26.84432178 H 18.52520409 23.02130788 26.65690559 C 20.38561338 21.98614552 26.33755442 C 19.83307036 20.84641881 25.51746443 H 19.73863793 19.93630960 26.13144550 H 18.82797574 21.07980574 25.14510420 N 20.70244433 20.52420554 24.37069277 H 20.63520284 21.18982720 23.60277479 C 24.17731170 16.00661963 23.67973448 H 25.20796647 15.70544095 23.48820953 C 23.12423023 15.20869088 23.23952126 H 23.32865155 14.28572000 22.69731549 C 21.80982188 15.58275820 23.50900494 H 20.98292500 14.94945525 23.18505193 C 21.52231093 16.76370850 24.20365114 P 22.29747288 20.19144856 24.73149005 C 22.60774690 17.55607836 24.60192522 C 23.94469542 17.19724508 24.37936409 C 25.08454741 18.04225461 24.87513880 H 25.16581328 18.97306557 24.29700437 H 26.03096098 17.49567168 24.79040395 H 24.94231230 18.32894064 25.92614612 C 21.76457950 22.01196737 26.58034546 C 22.38644954 23.03465619 27.30734529 C 21.56194487 24.04931328 27.80818890 H 22.01823653 24.85855039 28.37986736 C 23.87129461 23.02027090 27.53188972 H 24.17856954 22.14302798 28.11892111 H 24.19198633 23.92152564 28.06683277 H 24.41723615 22.96572157 26.57999003 O 22.33774674 18.71160620 25.36370314 O 22.57219389 20.96868272 26.13381476 O 23.22270386 20.47072084 23.62198128 NAME = C38H34Si2:GW5000.v0 # Number of atoms: 74 # Common name: Unknown # InChI=1S/C38H34Si2/c1-39(2)33-21-13-11-19-31(33)35(37(39)29-15-7-5-8-16-29)27-23-25-28(26-24-27)36-32-20-12-14-22-34(32)40(3,4)38(36)30-17-9-6-10-18-30/h5-26H,1-4H3 # SMILES : C[Si]1(C)c2ccccc2C(=C1c1ccccc1)c1ccc(cc1)C1=C(c2ccccc2)[Si](c2c1cccc2)(C)C # Smarts: Unknown # Reference code: MOBSIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 38.60621558 38.44664364 30.95323045 C 37.89644113 39.22448282 32.84486376 H 37.16599263 38.42324294 32.97528587 C 38.02153600 40.22495406 33.80489858 C 38.97170192 41.26168588 33.61782661 C 39.76407681 41.27981826 32.46276546 H 40.48189451 42.08376499 32.29885107 C 39.62842910 40.26344050 31.51318913 H 40.24986484 40.27908780 30.61737530 C 40.47673491 45.77658592 34.51049489 H 40.11829000 46.80468643 34.45106261 C 39.56173724 44.72949208 34.54883214 H 38.49267563 44.94028260 34.53534161 H 34.80090434 39.92308728 34.71497158 C 37.36261793 39.32487501 36.76225181 H 38.43228905 39.12502932 36.90373265 H 36.95505396 39.70163883 37.71074810 H 36.86115535 38.37564999 36.52861957 Si 37.09540660 40.58585951 35.39383849 C 38.09914914 42.15339429 35.70121787 C 39.01355978 42.28832783 34.69075887 C 35.25226165 40.84596119 35.10644062 H 34.73430279 41.10094801 36.04081532 H 35.07605149 41.64683714 34.37719161 C 38.00551259 43.00752046 36.89467764 C 36.75377084 43.47460391 37.33877373 H 35.85851176 43.22305263 36.76963809 C 36.64355249 44.27970232 38.47159283 H 35.66296236 44.63968348 38.78415717 C 37.78133518 44.62408902 39.20322334 H 37.69577284 45.24881709 40.09214231 C 39.02957021 44.15282474 38.78916676 H 39.92478984 44.40436897 39.35883590 C 39.14120571 43.35739756 37.65158849 H 40.11974281 42.99268437 37.34276999 C 39.99519383 43.39733171 34.61173229 Si 44.75743399 48.33814049 33.74215002 C 43.75369144 46.77060570 33.43477069 C 42.83928080 46.63567219 34.44522970 C 46.60057894 48.07803881 34.02954788 H 47.11853779 47.82305197 33.09517318 H 46.77678910 47.27716287 34.75879691 C 43.84732797 45.91647951 32.24131094 C 45.09906972 45.44939605 31.79721483 H 45.99432881 45.70094733 32.36635047 C 45.20928806 44.64429762 30.66439575 H 46.18987818 44.28431644 30.35183141 C 44.07150536 44.29991091 29.93276527 H 44.15706768 43.67518283 29.04384630 C 42.82327034 44.77117520 30.34682184 H 41.92805069 44.51963096 29.77715272 C 42.71163485 45.56660241 31.48440010 H 41.73309775 45.93131560 31.79321860 C 41.85764675 45.52666831 34.52425630 C 42.88113867 47.66231416 35.51816193 C 42.08876380 47.64418180 36.67322310 H 41.37094610 46.84023508 36.83713751 C 42.22441153 48.66055958 37.62279940 H 41.60297579 48.64491230 38.51861324 C 41.37610568 43.14741410 34.62549371 H 41.73455059 42.11931359 34.68492599 C 42.29110335 44.19450794 34.58715646 H 43.36016495 43.98371742 34.60064699 H 47.05193626 49.00091273 34.42101690 C 44.49022264 49.59912496 32.37373669 H 43.42055153 49.79897065 32.23225585 H 44.89778661 49.22236113 31.42524040 H 44.99168523 50.54834999 32.60736891 C 43.14879457 49.68879961 37.43629311 H 43.24662505 50.47735644 38.18275804 C 43.95639948 49.69951723 36.29112474 H 44.68684798 50.50075711 36.16070261 C 43.83130460 48.69904597 35.33108994 NAME = C13H13N3OS(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C13H13N3OS/c1-17-11-7-3-2-6-10(11)15-13(18)16-12-8-4-5-9-14-12/h2-9H,1H3,(H2,14,15,16,18) # SMILES : COc1ccccc1NC(=S)Nc1ccccn1 # Smarts: Unknown # Reference code: FAGGIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 44, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.34432317 20.93257072 32.20297117 C 21.10503974 21.38571302 30.87695993 C 20.91977739 19.66856357 32.60598447 C 20.25215564 18.83483666 31.70286496 C 20.43565689 20.53554502 29.99050709 C 22.27960518 21.43924403 34.34908302 C 20.01372265 19.27008934 30.40388934 H 21.10539375 19.32609428 33.62161051 H 19.92384094 17.84786266 32.02728900 H 20.25335774 20.88310328 28.97753795 H 22.80223645 22.28894855 34.80018649 H 21.35319291 21.24222849 34.91134833 H 22.92833688 20.55005001 34.38972015 H 19.49447031 18.62686285 29.69456896 S 20.86777643 23.04246452 27.96354467 N 22.12637812 24.67723967 29.56374088 N 21.57889737 22.67277699 30.58957216 C 21.53005359 23.41286973 29.45741784 C 23.27340197 26.62982674 30.38933107 C 22.76547177 25.32907396 30.60447557 H 22.05413421 25.17600012 28.68187154 H 22.05667367 23.15635283 31.37886667 H 23.16285883 27.11139673 29.41786685 N 22.88152602 24.70235014 31.78571861 C 24.03357718 26.61805737 32.67464451 C 23.50182053 25.34026979 32.78824646 C 23.90977290 27.26866444 31.43892732 H 24.52801327 27.09140373 33.52033847 H 23.56824619 24.78457633 33.72614420 H 24.31086330 28.27246868 31.29982899 NAME = C15H18O3(5):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H18O3/c1-8-4-5-10-9(2)6-12(16)14-15(10,3)11(8)7-13(17)18-14/h4,6,10-11,14H,5,7H2,1-3H3/t10-,11+,14+,15-/m1/s1 # SMILES : O=C1C[C@H]2C(=CC[C@H]3[C@]2([C@@H](O1)C(=O)C=C3C)C)C # Smarts: Unknown # Reference code: FAHPOT # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 29.92932886 36.01490357 29.93905009 C 29.26286407 36.52505473 30.98793379 C 29.16628856 38.01609222 31.23120512 C 27.74754606 38.54382387 31.54647254 C 28.67361571 35.63160220 32.04520865 H 28.78776914 37.99395958 28.51373081 H 29.73690546 38.18472037 32.16341657 H 27.08652277 38.44106284 30.67073566 H 27.27968844 38.00328886 32.37452304 H 28.94848003 34.58391999 31.87447727 H 29.01863526 35.91833039 33.05085966 H 27.57477248 35.68827161 32.06241670 C 29.72687028 41.13640299 28.99793858 C 29.00567115 40.16520452 29.92830351 C 29.85504782 38.89269195 30.14051671 C 27.84647648 40.00028426 31.97100110 O 27.36600303 40.46748204 32.97490102 O 28.61065408 40.79210219 31.14903680 O 29.81544967 42.33607826 29.20478577 H 28.09015102 39.87244582 29.37768098 C 30.52223842 36.82508997 28.82502231 C 30.88199061 38.52455633 26.39711059 H 31.61469876 36.92632735 28.95492221 H 30.38803546 36.28399921 27.87691263 H 30.04484266 34.93000618 29.87362046 H 31.80049951 38.32256199 30.94354753 H 31.79275541 37.93725777 26.58820943 H 30.15318533 37.82953225 25.95144981 C 30.26627352 40.47462302 27.79830395 C 30.34526594 39.13049512 27.65815566 C 31.27639483 39.23426477 30.62767663 H 30.62541933 41.14327503 27.01421652 H 31.88450506 39.72841036 29.86094581 H 31.22129462 39.90307009 31.49679644 H 31.11974484 39.29527862 25.65580122 NAME = C15H12O3(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ # SMILES : Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: FAJXIX # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 31, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 47.65583634 38.41651506 55.80758616 H 48.60800160 40.75565995 54.89955882 H 48.10119479 38.54041401 54.95376757 O 46.77413846 43.28455279 59.75660275 C 47.76206095 45.70534491 58.80240059 C 47.86438360 44.55951961 58.09246251 C 47.33163677 43.29535446 58.62356269 C 46.90724154 40.84878760 58.40915220 C 46.99299625 39.64315037 57.70174382 C 47.59947549 39.61619531 56.45289332 C 48.04921328 41.97891995 56.57958261 C 47.44285072 42.05977217 57.85174172 C 48.22949467 47.03174363 58.42847730 C 48.88779322 47.31282457 57.21342191 O 46.31974931 40.84479302 59.60521500 H 47.26792000 45.62775075 59.77521417 H 48.34226978 44.55339940 57.11522702 H 46.58227624 38.73503345 58.13818040 H 48.46743710 42.87283913 56.12163008 H 49.07114128 46.51330170 56.49588835 H 46.37837541 41.82185114 59.91755520 C 49.30936434 48.60269735 56.91455320 C 49.08611945 49.64727466 57.81884026 C 48.43656060 49.38881975 59.02658980 C 48.01416646 48.09603775 59.32609222 H 49.81653482 48.80057491 55.97026459 H 49.41843895 50.65723703 57.57971736 H 48.25862603 50.19645878 59.73633500 H 47.50615405 47.89310205 60.26983003 NAME = C9H12N2O2S:GW5000.v0 # Number of atoms: 26 # Common name: Unknown # InChI=1S/C9H12N2O2S/c10-14(12,13)11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2,(H2,10,12,13) # SMILES : NS(=O)(=O)N1CCc2c(C1)cccc2 # Smarts: Unknown # Reference code: NIWPAL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 101, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.09093175 17.96363294 15.90835504 S 14.77280951 19.35654055 15.71844443 N 14.90653855 20.07263283 17.22460701 C 14.58910816 21.50239455 17.31396017 H 13.79163277 21.72218608 16.59665560 H 15.47456087 22.11843711 17.05494306 O 13.52779524 19.82137181 15.16046161 C 15.99128351 20.23540131 19.42951223 C 16.07001637 19.68273140 18.02363412 H 17.01420833 20.04005987 17.55549646 C 15.09081568 21.25603800 19.76853786 C 14.13415188 21.80509897 18.73777225 H 14.02424095 22.89221195 18.86501496 H 13.13595198 21.36432419 18.88873570 N 15.95820040 19.94135341 14.68961756 H 15.85956514 20.93761924 14.49836524 H 16.90027535 19.68871663 14.98549266 C 15.08288809 21.74451218 21.08226649 H 14.38251208 22.53874298 21.34751349 C 15.94857435 21.23587248 22.04621229 H 15.92657331 21.62992945 23.06204034 C 16.86095013 19.72686427 20.40260100 H 17.55688357 18.92986358 20.13347604 C 16.84408796 20.21938186 21.70414550 H 17.52440433 19.81035713 22.45067783 NAME = C12H22ClNO3:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C12H22ClNO3/c1-7(2)9-5-17-6-14(9)12(16)10(13)11(15)8(3)4/h7-11,15H,5-6H2,1-4H3/t9-,10+,11-/m1/s1 # SMILES : CC([C@H]([C@@H](C(=O)N1COC[C@@H]1C(C)C)Cl)O)C # Smarts: Unknown # Reference code: FAMDUS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 48, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 9.57876772 15.91631176 20.58981616 C 10.08487876 17.29514870 21.03886902 H 10.34898284 15.02156096 23.13185185 H 9.50947076 15.79831722 19.50335128 H 8.59429404 15.69216102 21.03864908 H 9.78202277 17.70666622 18.22562850 H 9.24575445 17.94994486 21.31679969 H 9.26014965 19.11825039 19.17249077 N 10.79937717 16.91195985 22.26833881 C 10.97793507 15.45007743 22.32470902 C 12.21934718 17.28822527 19.58649320 H 12.02830445 15.16393636 22.47406107 H 11.96233976 16.37898812 19.02491870 H 12.83872588 17.91699256 18.93282713 H 12.84130851 16.99217772 20.44149388 C 12.14858899 16.15602629 27.23171983 H 11.58609293 16.24700414 24.65843496 H 12.60469119 15.86237431 28.18637369 H 12.54382295 15.47398487 26.46650537 H 11.06492032 15.98186678 27.32379717 O 10.85954683 19.01625281 23.11707524 C 11.14420999 17.81339957 23.21786256 C 10.97680930 18.06452577 20.03417339 C 10.13824655 18.54427794 18.84414712 H 11.31468453 18.95739824 20.58199170 H 10.73498007 19.19541694 18.19208641 Cl 13.65635782 17.11191129 23.92704651 O 12.11170700 19.48551131 25.45760959 C 11.91325083 17.26814473 24.42834216 C 11.72821134 18.14474467 25.67927880 C 12.45742261 17.62711599 26.93117931 C 12.11502930 18.51571995 28.13290196 H 11.68411097 19.73254435 24.60701915 H 10.63193429 18.08111280 25.87977421 H 13.53511098 17.72646683 26.72431472 H 12.69481658 18.21073941 29.01456078 H 11.04769774 18.43431303 28.39120155 H 12.33293263 19.56799738 27.92112116 NAME = C18H11BrN2:GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C18H11BrN2/c19-15-8-6-13(7-9-15)17-10-14-4-2-1-3-5-16(14)18(17,11-20)12-21/h1-10,16H/t16-/m0/s1 # SMILES : N#CC1(C#N)[C@H]2C=CC=CC=C2C=C1c1ccc(cc1)Br # Smarts: Unknown # Reference code: FAPMOY # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 29.88168764 13.30082301 15.10873056 C 31.82861705 14.96154173 15.73745857 C 33.20861456 14.35686031 15.35465358 C 33.72852232 15.07453697 14.32131908 C 32.90318617 16.16741561 13.90901932 C 33.08080200 16.98663448 12.82898957 C 31.70131983 17.57974095 15.51531498 C 31.69035595 16.24963637 14.81236619 C 31.77456958 15.27542236 17.17338371 C 30.73701442 14.02580673 15.41376819 C 33.79420109 13.21377561 16.03923409 C 33.04587441 12.38480045 16.89869263 C 33.62064269 11.28700966 17.53173271 C 34.96711416 11.00150770 17.31683943 C 35.74353526 11.80722305 16.48040215 C 35.15841807 12.89966739 15.85592078 H 34.67188214 14.83971164 13.83118990 H 33.90228618 16.75206476 12.14793727 H 31.78572753 17.60009304 16.60229914 H 30.76554206 16.15600504 14.22134218 H 31.98931361 12.57556694 17.07655691 H 33.02119672 10.65880613 18.18725623 H 36.79860630 11.58691092 16.33032255 H 35.78300882 13.53468566 15.22912000 Br 35.76328383 9.50822075 18.18070419 C 32.28094664 18.12936400 12.51141146 C 31.58815510 18.90904047 13.40386270 C 31.56896000 18.74149126 14.83367561 H 32.33191812 18.48402233 11.47999585 H 31.13149290 19.82124394 13.01509667 H 31.45575773 19.65444254 15.42332949 NAME = C8H6ClNO4(2):GW5000.v0 # Number of atoms: 20 # Common name: Unknown # InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3 # SMILES : COC(=O)c1ccc(c(c1)N(=O)=O)Cl # Smarts: Unknown # Reference code: NIWSOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 104, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 4.73536147 8.57416358 15.26376730 H 4.43249434 8.78715969 16.28652875 C 3.78870876 8.58423791 14.24630370 H 2.74714942 8.81808787 14.45795560 C 4.15753305 8.29690681 12.92810082 C 5.50578216 8.02128762 12.65238071 C 6.46037982 8.04094317 13.66135932 H 7.50544721 7.84725123 13.42582503 Cl 2.95101827 8.36113661 11.69956203 N 5.97906203 7.69290172 11.28859375 O 5.33295001 6.86473692 10.65122727 O 7.00416097 8.25892240 10.91059474 C 7.62626130 8.56188583 18.31606656 H 8.09098354 7.57258345 18.40663756 C 7.14606049 8.27684086 16.02318685 O 6.65117929 8.56618069 17.25275205 O 8.31570341 8.02931078 15.80350319 H 7.06819802 8.81127945 19.22228678 H 8.40719200 9.30755484 18.12384855 NAME = C13H13ClF3NO4:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C13H13ClF3NO4/c1-3-21-11(19)9(12(20)22-4-2)10-8(14)5-7(6-18-10)13(15,16)17/h5-6,9H,3-4H2,1-2H3 # SMILES : CCOC(=O)C(c1ncc(cc1Cl)C(F)(F)F)C(=O)OCC # Smarts: Unknown # Reference code: FAQREW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 82, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 15.77458161 18.25067879 30.07992043 N 19.00720104 17.48808462 30.35368144 C 20.10574396 16.79530397 30.65847101 H 19.97876792 15.96328269 31.35187363 H 16.70451803 17.26285648 32.70046877 C 15.71662831 19.45807164 26.12285590 H 15.25816942 18.46343754 26.20754059 H 16.48121488 19.41077133 25.33495632 C 14.69449833 20.54344560 25.86988359 H 13.94619680 20.57559418 26.67170192 H 14.17415366 20.34534266 24.92346268 H 15.17056774 21.52967808 25.79773004 Cl 20.43599623 20.24173228 27.85334865 O 16.37603966 19.76197957 27.38491802 O 17.03549031 19.64398928 31.37106654 C 19.09135561 18.52322534 29.51128987 C 20.32353360 18.89691489 28.94485649 C 17.80961057 19.25334539 29.18334471 H 17.99337545 20.33722056 29.17865053 C 17.28552598 18.85701296 27.79596570 C 16.73808963 18.96336958 30.24174097 C 16.19449771 19.36113002 32.52677217 H 15.16943255 19.18604839 32.17719732 H 16.22758529 20.28675675 33.11340674 C 16.73153917 18.17580350 33.30722888 H 16.11582193 18.01496971 34.20287930 H 17.76617616 18.35243760 33.62728912 F 23.69321028 17.04554735 30.59264311 F 22.42335627 15.60495457 31.64271190 F 22.83476064 15.35254693 29.51086214 C 21.47335755 18.18276395 29.25891910 C 21.36293902 17.10511287 30.13633087 C 22.57653997 16.27831457 30.47574507 H 22.43235130 18.46685588 28.82994282 NAME = C14H18O2S2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H18O2S2/c1-11-6-8-12(9-7-11)17-14(18(2)16)10-4-3-5-13(14)15/h6-9H,3-5,10H2,1-2H3/t14-,18-/m1/s1 # SMILES : Cc1ccc(cc1)S[C@]1(CCCCC1=O)[S@](=O)C # Smarts: Unknown # Reference code: FARBOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 41.97364734 38.27983902 42.66387821 C 41.09830850 36.53780410 46.14068293 H 40.86558845 37.29484983 46.89125335 C 40.18613893 35.49725224 45.90361568 C 40.51389799 34.54377946 44.93328686 H 39.82425014 33.72297963 44.73055301 C 41.70288660 34.63147682 44.20904464 H 41.93912564 33.88854451 43.44745451 C 38.88969969 35.42516871 46.66375737 H 38.35472274 34.48968168 46.46105224 H 39.05724981 35.49390936 47.74755423 H 38.22592578 36.25774759 46.38779440 H 41.92631142 35.63075972 41.27349870 C 43.10422559 36.60239698 39.73193399 H 43.21703187 37.61234266 39.30621751 H 42.69581000 35.96845113 38.93218852 C 44.46306676 36.08003602 40.19446297 H 44.35943641 35.04225117 40.54796657 H 45.17232287 36.05824966 39.35427584 S 44.14189007 35.68345340 43.56503880 S 44.61611090 38.74484293 43.47384200 C 42.60393391 35.67247967 44.45971629 C 42.29721997 36.62424035 45.44244126 H 42.98985648 37.44024803 45.64154948 C 44.10175066 37.18141206 42.49283361 C 42.64858499 37.46066879 42.06857915 C 42.11410130 36.65392310 40.90492242 C 45.05381443 36.95031291 41.31015175 H 45.99197847 36.50451250 41.67314233 H 45.30363739 37.94889817 40.91291366 C 46.31129387 38.22780036 43.92401954 H 46.69098492 39.04277849 44.55045177 H 46.28553594 37.29437029 44.49679196 H 46.93077672 38.13772192 43.02430371 O 44.78477967 39.83784645 42.46045164 NAME = C17H15NO3(4):GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C17H15NO3/c1-9-8-11-13(16(20)21-15(11)19)14-10-6-4-5-7-12(10)18(3)17(9,14)2/h4-9H,1-3H3/t9-,17+/m1/s1 # SMILES : O=C1OC(=O)C2=C[C@H]([C@]3(C(=C12)c1ccccc1N3C)C)C # Smarts: Unknown # Reference code: FARRAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 29.86053514 38.58913551 33.08031438 C 29.32678874 37.24026446 36.83037701 H 28.53216136 36.94767879 37.52971233 H 28.87560647 37.92835154 36.10714612 O 32.10344461 31.85797361 36.77164389 O 32.89394110 31.90077893 34.63139329 O 31.10633001 32.36421286 38.75794078 C 32.29914721 32.48059456 35.50675911 C 31.38222639 32.69537084 37.63475357 H 32.83608381 33.14296633 32.66298194 C 31.69826068 33.80882362 35.58245252 C 31.07521675 33.93099435 36.87942592 H 32.98690602 33.87822602 30.27165872 N 30.75192751 36.89576127 33.93997012 C 31.34012887 36.23214846 32.88553839 C 31.10634610 36.19270986 35.20475319 C 31.61350623 34.83677045 34.68298719 C 32.30382143 36.89637076 35.88930269 H 33.15290447 36.94506916 35.19672729 H 32.61851097 36.34305725 36.78154630 H 32.04714899 37.91849092 36.19466354 C 32.04025537 35.78807913 30.63848901 H 32.12523481 36.09967358 29.59705949 C 32.44902375 34.10834353 32.34110496 C 31.86443802 34.96956211 33.28523703 C 30.21516914 34.92040736 37.18828312 H 29.66350488 34.90849187 38.12912144 C 29.89656591 35.98344219 36.15895299 C 31.44929375 36.65654249 31.55294324 H 31.07834840 37.62782361 31.23092439 C 32.53120976 34.52582331 31.01903233 C 30.59017083 38.33922673 33.86205063 H 30.20510742 38.72973332 34.80565759 H 31.53740361 38.85747998 33.63143611 H 30.08550066 37.78260171 37.40959407 NAME = C15H13Cl2N2O2:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C15H13Cl2N2O2/c1-8-10-4-2-3-5-13(10)18-15(19(8)21)11-6-9(16)7-12(17)14(11)20/h2-7,15,18-20H,1H3/t15-/m1/s1 # SMILES : Clc1cc(Cl)c(c(c1)[C@@H]1Nc2ccccc2[C]([N+]1[O-])C)O # Smarts: Unknown # Reference code: FASZOQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 13.41518857 30.10774703 15.88768054 Cl 16.95221071 26.17903625 13.27947440 C 13.77016426 27.96054959 14.93828421 C 14.59185126 27.01901427 14.32704376 H 14.20516962 26.02902805 14.09732870 C 15.90974669 27.35936783 14.02728511 C 16.39821574 28.63152853 14.30493583 H 17.42212280 28.88130944 14.03738423 N 16.18908746 31.34964294 16.55342356 N 17.25609546 31.40433230 14.42889710 H 17.20340147 31.45105109 13.41738648 O 15.07407061 31.63915552 17.15912562 H 13.96585285 30.80013718 16.39299623 C 17.35391231 31.26375670 17.17357761 C 18.54388892 30.97137575 16.40087726 C 18.47726602 31.07715536 14.98730098 C 19.63357065 30.91765739 14.21405046 H 19.57237462 31.01883324 13.12941422 C 20.84577602 30.61564169 14.82672435 H 21.73686975 30.48284990 14.21405069 C 20.91994263 30.46659811 16.21596538 H 21.86539184 30.21207906 16.69166191 C 19.77974711 30.64966565 16.98993903 C 16.03718625 31.02258197 15.09564468 H 15.23349055 31.69700469 14.76519379 C 15.56839592 29.58159185 14.90645756 C 14.24012793 29.24966295 15.26972425 C 17.33539243 31.51454694 18.64299367 H 16.76058676 32.42519567 18.85640611 H 16.81819893 30.69682270 19.16710349 H 18.34525383 31.62037056 19.04638269 H 19.84465663 30.53846951 18.07096810 NAME = C6H9Cl3N3O2P:GW5000.v0 # Number of atoms: 24 # Common name: Unknown # InChI=1S/C6H9Cl3N3O2P/c1-10-4(13)11(2)15(6(7,8)9)12(3)5(10)14/h1-3H3 # SMILES : ClC(p1n(C)c(=O)n(c(=O)n1C)C)(Cl)Cl # Smarts: Unknown # Reference code: NIXRIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 133, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Cl 31.95770884 37.99226303 32.32545016 Cl 31.48945860 35.96364690 30.27541351 Cl 34.01474942 35.99330429 31.76866808 C 32.72331661 37.01550769 31.05007733 H 31.95394133 37.74304773 27.48523237 H 36.20416156 37.79220018 30.00091431 C 34.20841923 40.28426221 30.94067091 C 32.04648022 40.25854044 29.66255508 O 34.97543841 40.93693939 31.63302156 O 31.05869445 40.89029212 29.31786840 N 32.91463129 40.73892921 30.65214060 N 32.37686183 39.04201124 29.06735842 N 34.59190141 39.06813075 30.37748574 C 31.51732838 38.63685908 27.94504652 H 30.50140573 38.40598546 28.28789510 H 31.46435150 39.44471529 27.20628398 C 32.49424715 41.96469259 31.33809234 H 32.80747847 42.85895645 30.78333089 H 32.95905401 41.98095911 32.32649323 H 31.40445950 41.95920066 31.41333785 C 35.99616094 38.68949083 30.59469611 H 36.18880399 38.47406914 31.65270920 H 36.65522976 39.50508802 30.27588648 NAME = C18H18BrNO:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C18H18BrNO/c19-15-11-9-14(10-12-15)18(21)20-17-8-4-7-16(17)13-5-2-1-3-6-13/h1-3,5-6,9-12,16-17H,4,7-8H2,(H,20,21)/t16-,17-/m0/s1 # SMILES : Brc1ccc(cc1)C(=O)N[C@H]1CCC[C@H]1c1ccccc1 # Smarts: Unknown # Reference code: FAVMUK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 49, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 31.00292237 38.92040936 32.08440856 C 31.11883461 37.54568638 32.67537528 C 30.22915828 35.89384761 34.21716648 C 30.19552728 37.16799516 33.65791463 C 32.71720667 36.18786542 28.42550088 C 31.41829761 36.68689121 28.53093421 C 31.20667923 38.04398288 28.77444028 H 31.36741783 41.28250138 31.15343939 H 30.94856146 40.57106816 29.04850212 H 29.44374276 37.89096811 33.97264468 H 32.88664912 35.12828164 28.23512196 H 30.56474654 36.01669204 28.42948509 H 30.18907696 38.42312287 28.87869561 H 29.51856315 35.60704016 34.98999676 N 32.17971600 39.48426916 31.67060652 C 32.20810250 40.65658879 30.82553193 C 32.00494694 40.37758980 29.27322823 C 32.90579273 41.43156677 28.57263783 C 33.45573622 42.35122723 29.68230091 C 33.51274848 41.45078033 30.91862421 C 32.06265040 36.60965796 32.23215835 C 32.09859141 35.32386204 32.77048040 C 31.18533080 34.98260341 33.76622874 C 32.27985928 38.93572925 28.91330176 C 33.58055121 38.41826705 28.80536643 C 33.79842365 37.06029487 28.56500754 H 32.35214014 41.98753294 27.80609001 H 33.73517624 40.93280780 28.05336608 H 32.76405328 43.18707518 29.86801045 H 34.42747736 42.79026056 29.42305609 H 34.37670952 40.76701529 30.85393085 H 33.59965936 41.99913006 31.86542954 H 32.75144125 36.85288545 31.42218350 H 32.82002989 34.59324600 32.40990546 H 34.44189293 39.07975137 28.90818793 H 34.81842616 36.68355647 28.48319107 H 33.01699228 38.91417650 31.71329717 Br 31.23158271 33.22993927 34.51357675 NAME = C30H21Cl3:GW5000.v0 # Number of atoms: 54 # Common name: Unknown # InChI=1S/C30H21Cl3/c31-28(25-10-4-1-5-11-25)19-22-16-23(20-29(32)26-12-6-2-7-13-26)18-24(17-22)21-30(33)27-14-8-3-9-15-27/h1-21H/b28-19-,29-20-,30-21- # SMILES : Cl/C(=C\c1cc(/C=C(/c2ccccc2)\Cl)cc(c1)/C=C(/c1ccccc1)\Cl)/c1ccccc1 # Smarts: Unknown # Reference code: UWOLAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 65, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 24.11619028 40.16544676 54.07087919 H 25.01505250 39.55479183 53.95471893 C 24.40314926 41.59553175 54.08724372 C 23.44741639 42.62447028 54.08404444 H 22.38916642 42.38003579 54.07239496 C 23.00101084 37.94546038 54.10754806 C 23.09933782 35.13354410 53.95962510 H 23.13567398 34.04597889 53.90161072 C 23.93565039 35.90952597 53.15477070 H 24.62130612 35.43062758 52.45576434 C 23.88502873 37.29940283 53.22317194 H 24.51661098 37.89507764 52.56482450 Cl 21.42262103 40.11798767 54.52670295 C 22.15054646 37.15290099 54.89726305 H 21.45018844 37.63514334 55.57728107 C 22.20559638 35.76304405 54.82793265 H 21.54497114 35.16762209 55.45805100 C 22.63968556 46.29047907 54.20265851 C 22.72616646 44.94620288 54.06841225 H 21.74809235 44.47386720 53.94739632 C 23.82088959 43.98229850 54.08609754 C 21.36209337 47.02245155 54.10757734 C 18.87862408 48.34443387 53.95635204 H 17.91898926 48.85731179 53.89686391 C 19.13566655 47.23644944 53.14665199 H 18.38094419 46.88599053 52.44262262 C 20.36424138 46.58473758 53.21671076 H 20.56692896 45.74326749 52.55489012 C 21.09791054 48.15113370 54.90213833 H 21.86295839 48.51276295 55.58727273 C 19.86715069 48.79896219 54.83114395 H 19.67931996 49.66547087 55.46508342 C 25.76578246 41.95107361 54.08453596 H 26.50658473 41.15681957 54.07348829 Cl 28.94935144 41.45029547 54.52198129 C 28.76895629 43.16219914 54.19716070 C 27.56101534 43.75959896 54.06836306 H 27.64048008 44.84339989 53.95242789 C 26.17901708 43.29322428 54.08601926 C 25.18979809 44.29555272 54.08325911 H 25.50720029 45.33425184 54.07098244 C 30.04117841 43.90371647 54.10405120 C 32.42709384 45.39504258 53.95733124 H 33.35067343 45.97053278 53.89998083 C 31.33752399 45.73081129 53.15147073 H 31.40985177 46.56381883 52.45222337 C 30.15917612 44.99193547 53.21928831 H 29.32786942 45.24076858 52.56036793 Cl 24.03128252 47.30030413 54.53795965 C 31.15222421 43.56387855 54.89469216 H 31.08432434 42.71652807 55.57503258 C 32.32830297 44.30657845 54.82595358 H 33.17375287 44.03262949 55.45695754 NAME = C17H14F6S2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H14F6S2/c1-7-5-11(9(3)24-7)13-14(12-6-8(2)25-10(12)4)16(20,21)17(22,23)15(13,18)19/h5-6H,1-4H3 # SMILES : Cc1cc(c(s1)C)C1=C(c2cc(sc2C)C)C(C(C1(F)F)(F)F)(F)F # Smarts: Unknown # Reference code: FAWFOY03 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 84, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 30.64518117 41.36957410 44.86097794 F 27.12090580 35.46297754 43.51434980 F 29.51276467 36.41134352 43.45190240 C 26.05221974 40.33218514 44.30724703 C 27.57038238 35.80792152 44.75363311 C 28.85249634 36.68785762 44.62204534 C 28.35954954 38.11272447 44.71657631 C 29.28735715 39.22550387 44.51948146 C 30.16173126 39.34778247 43.38876988 H 30.18507655 38.63051733 42.57190437 C 30.95243713 40.46542856 43.41287471 C 26.75288835 40.52579207 43.00265561 H 26.99888324 39.55704152 42.54943087 H 27.69825275 41.07496069 43.12478208 H 26.12796252 41.08308665 42.29379451 C 31.95682325 40.91913033 42.40285458 H 32.00003688 40.19941086 41.57624811 H 31.70298940 41.90178695 41.98038519 S 24.86505764 41.47339176 44.82472431 F 25.27475765 36.53496739 44.97777622 F 26.52347801 36.54483111 46.78794709 F 29.73155103 36.39602163 45.63705820 C 26.15908180 39.30255659 45.23399879 C 25.25587820 39.46263178 46.33759017 H 25.19107140 38.75662071 47.16317292 C 24.49508510 40.59870673 46.27689912 C 27.04955823 38.15462547 45.09956569 C 26.54163370 36.77012663 45.42326497 C 29.44376796 40.26638039 45.42638721 C 23.47574297 41.09294857 47.25214380 H 23.38470894 40.38258483 48.08291148 H 22.48349704 41.19867838 46.79106722 H 23.74822594 42.07083637 47.67405724 C 28.77386563 40.49940499 46.74100176 H 28.50024929 39.54519573 47.20876817 H 27.84791278 41.08308598 46.62852060 H 29.43113202 41.03985064 47.43344079 H 32.96564457 40.99672785 42.83258039 NAME = C23H22N2O2S:GW5000.v0 # Number of atoms: 50 # Common name: Unknown # InChI=1S/C23H22N2O2S/c1-16-7-11-18(12-8-16)23(21-15-24-22-6-4-3-5-20(21)22)25-28(26,27)19-13-9-17(2)10-14-19/h3-15,23-25H,1-2H3/t23-/m0/s1 # SMILES : Cc1ccc(cc1)[C@@H](c1c[nH]c2c1cccc2)NS(=O)(=O)c1ccc(cc1)C # Smarts: Unknown # Reference code: UXEVEZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 60, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.34369053 19.39179638 19.13025828 C 15.21394891 19.94844448 21.19935232 H 14.16030380 20.22550497 21.15621110 C 15.94590360 20.04595636 22.38537956 N 15.56032823 20.45750456 23.64522068 H 14.63120599 20.75947069 23.90339263 H 19.02220004 18.92621128 21.33752709 H 17.73297105 18.75112462 19.22680437 H 19.75405308 17.81667022 28.61834384 H 19.46627910 17.65865909 26.16836158 C 23.07047709 17.99078288 26.35116621 H 23.30735505 16.95222599 26.58633484 C 22.61538724 18.31533616 25.07387230 H 22.47982274 17.55168905 24.31011010 C 23.58412851 18.60360086 28.75053908 H 22.69187119 18.57452753 29.39552682 O 22.20765350 21.17067455 22.58271607 O 21.42830495 18.78435622 22.47453390 C 17.97107618 19.21474745 21.30901524 C 17.24336779 19.11681874 20.12893006 C 17.32190363 19.68939455 22.46352107 S 21.55807389 20.03511403 23.20871742 N 20.07680355 20.61444636 23.72547000 H 19.67269944 21.20875684 23.00104957 C 17.73819950 19.91403202 23.82601106 C 16.63346417 20.37748342 24.50656194 H 16.52828548 20.64499596 25.55177652 C 19.11667507 19.67053554 24.36878870 H 19.40989437 18.64515264 24.08387024 C 19.21868162 19.77671372 25.88113772 C 19.17910127 21.01869870 26.52751615 H 19.05817883 21.92602120 25.93512283 C 19.33580436 21.10744857 27.90727951 H 19.31033299 22.08728336 28.38818051 C 19.55377093 19.96241818 28.68856335 C 19.58106794 18.72476470 28.03809389 C 19.41372887 18.63340308 26.65586285 C 19.79284589 20.07126527 30.17128187 H 20.79470030 20.47680776 30.38146168 H 19.72292574 19.09287551 30.66280252 H 19.06844684 20.74405331 30.65036269 C 22.29864716 19.64003495 24.78085700 C 22.45960716 20.64280095 25.74037729 H 22.20318694 21.67273021 25.49861491 C 22.90356018 20.30081758 27.01088522 H 23.00155869 21.07849835 27.76949716 C 23.19649986 18.96899306 27.34449458 H 24.05907604 17.61618847 28.79756211 H 24.27405608 19.33888390 29.18520103 NAME = C14H16BrNO3:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H16BrNO3/c15-9-5-6-14-11(7-9)12(8-16(17)18)10-3-1-2-4-13(10)19-14/h5-7,10,12-13H,1-4,8H2/t10-,12+,13-/m0/s1 # SMILES : O=N(=O)C[C@@H]1[C@@H]2CCCC[C@@H]2Oc2c1cc(Br)cc2 # Smarts: Unknown # Reference code: FAYLAU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 73, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.02292665 30.48967702 19.58684837 C 15.84853569 31.45194498 21.33817677 C 13.60810440 31.79230869 20.56143310 H 12.80058238 31.60127089 19.85583207 C 13.37088977 32.67829290 21.61983184 C 14.38080804 32.95132021 22.56404869 C 15.62208779 32.32238434 22.39885729 H 16.43205632 32.50802251 23.10147195 C 11.86059411 34.25332896 22.64913304 C 12.56717681 33.95870794 23.97668149 C 14.08696728 33.91546017 23.70087138 C 10.34515801 34.33166252 22.79306836 H 10.11124907 35.23495848 23.37913164 H 9.90182001 34.47529435 21.79742482 C 9.76548277 33.09088161 23.48074983 H 9.88565765 32.22035237 22.81756855 H 8.68450535 33.22217082 23.63193684 C 10.46317827 32.81819335 24.81653780 H 10.07041530 31.89767281 25.27166567 H 10.23544822 33.63369758 25.52414222 C 11.98458415 32.70633638 24.65482559 H 12.44559030 32.56549059 25.64190727 H 12.22992778 31.81110356 24.06108790 C 14.92091756 33.60542003 24.94899695 H 14.71324445 32.62053898 25.37524308 H 15.99291097 33.71195393 24.74918587 H 12.24793858 35.19994996 22.23184402 H 12.36554872 34.82761297 24.62554342 H 14.38369421 34.92900276 23.38176759 N 14.63194683 34.61917132 26.03730762 O 12.12067905 33.21590031 21.66939803 O 14.88633535 35.79522771 25.78157153 O 14.15745018 34.20407422 27.09303432 Br 17.55786166 30.62405182 21.15670609 NAME = C15H17NO3S2:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C15H17NO3S2/c1-4-20-12-13(21-5-2)15(18)16(14(12)17)10-6-8-11(19-3)9-7-10/h6-9H,4-5H2,1-3H3 # SMILES : CCSC1=C(SCC)C(=O)N(C1=O)c1ccc(cc1)OC # Smarts: Unknown # Reference code: FAZRII # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 70, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 35.86556621 27.09392987 38.89253631 S 33.45107280 29.34360675 37.06276444 S 34.81537207 30.88986573 40.16754070 O 33.82171169 31.65154156 35.15669083 O 35.74589850 33.68067465 38.80779770 N 34.87130990 32.99076785 36.75971096 C 34.24232239 31.82852093 36.28275602 C 34.21045068 30.85249158 37.42860165 C 34.79120430 31.44599947 38.51912383 C 35.21783576 32.82848166 38.11789861 C 35.12463839 34.15890619 35.98819167 C 34.10025196 34.74364826 35.24455395 H 33.10450889 34.30518310 35.25468721 C 34.34442037 35.88178970 34.47533423 H 33.52943451 36.31261510 33.89851300 C 35.62326485 36.45258008 34.46320935 C 36.65023578 35.86741622 35.21867060 H 37.63959483 36.32202746 35.19853248 C 36.40568700 34.72609623 35.96753493 H 37.20880111 34.27482907 36.54664484 C 34.08898839 28.17086821 38.30596915 H 33.85614138 28.53907573 39.31292007 C 35.57082689 27.85450137 38.15491872 H 36.18619454 28.74516692 38.32981595 H 35.79801695 27.47069366 37.15239843 C 36.40252517 31.50653018 40.85117434 H 36.33961198 31.17261008 41.89660022 H 36.38112975 32.60041236 40.83530239 H 37.66482904 29.85397637 40.19542804 O 35.97086933 37.56765029 33.75477170 C 34.96263857 38.19686689 32.97027322 H 35.44896296 39.05298659 32.49253638 H 34.57294380 37.51993449 32.19330807 H 34.12838267 38.55468687 33.59460498 C 37.63994876 30.95082700 40.16207724 H 37.68452773 31.26474014 39.11126908 H 38.54502832 31.33027383 40.65796274 NAME = C13H15N5O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H15N5O3/c1-8-15-13(16-9(2)19)17-18(8)12(21-10(3)20)11-4-6-14-7-5-11/h4-7,12H,1-3H3,(H,16,17,19)/t12-/m1/s1 # SMILES : CC(=O)Nc1nn(c(n1)C)[C@@H](c1ccncc1)OC(=O)C # Smarts: Unknown # Reference code: FECQAF # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 66, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 27.09115468 37.95688470 31.09024102 H 27.58302019 39.65957926 30.76973595 H 28.39021834 38.33721411 29.92007794 O 28.98503840 37.67393257 32.83922268 C 28.95588305 38.51515319 31.96578266 O 34.12288007 39.40321215 28.71286149 N 34.39298835 37.54676599 30.04044124 N 32.65292833 38.81777447 31.12461153 C 33.48709698 37.79013826 31.06229000 C 34.68403600 38.34554702 28.94204761 C 35.78998113 37.79043767 28.05982841 H 34.91914917 36.68990655 30.17122377 H 32.05812216 41.26377446 30.92409344 H 36.71327272 38.35229371 28.25741852 H 35.99201472 36.72326229 28.21540511 H 35.51805819 37.95965806 27.01261631 O 29.88860666 39.51109921 31.83900166 N 32.00943996 38.56820955 32.30782154 N 33.42463925 36.90647287 32.10582266 N 32.34380045 43.52568215 33.43696608 C 32.47786209 37.42167566 32.88106993 C 30.98501504 39.47563351 32.78182805 C 31.46903745 40.89236509 32.97777689 C 31.41210620 41.45878802 34.25224756 C 31.85880927 42.76947855 34.42900689 C 32.39230708 42.96831825 32.21672663 C 31.97279353 41.66984832 31.93002034 C 32.00325162 36.85060505 34.16902779 H 30.62061629 39.06027001 33.72864279 H 31.02338779 40.89290699 35.10035726 H 31.82315715 43.23418663 35.41745525 H 32.79451177 43.59776802 31.41979457 H 32.27583281 37.49185195 35.01940961 H 30.91240612 36.72490586 34.16747505 H 32.47816430 35.87541207 34.31089156 NAME = C11H15BrCl2NO5P:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C11H15BrCl2NO5P/c12-11(15(16)17)9-2-1-8(7-9)10(11)21(18,19-5-3-13)20-6-4-14/h1-2,8-10H,3-7H2/t8-,9+,10+,11+/m1/s1 # SMILES : ClCCOP(=O)([C@H]1[C@@H]2C=C[C@H]([C@]1(Br)N(=O)=O)C2)OCCCl # Smarts: Unknown # Reference code: FEFBOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 138, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) Br 16.45098036 46.57935127 32.88026460 Cl 13.63621570 45.15177071 30.31238930 O 13.32622622 45.00678625 33.45823184 C 16.02984615 43.26663920 33.67802919 C 12.24101096 45.52218160 32.65671650 C 12.75668120 46.24866577 31.43471085 H 18.08689838 44.16670973 33.28687218 H 15.44111492 43.71516450 32.86911670 H 11.62932964 46.22427260 33.24501513 H 11.62530178 44.65776948 32.37839098 H 11.91569141 46.67372101 30.87396162 H 13.44998962 47.04718450 31.71825998 Cl 14.16137947 44.23453056 38.64015186 P 13.76584506 45.78036388 34.79213705 O 13.69427110 47.25711525 34.78965921 O 12.76160085 45.09140205 35.86932816 O 17.16015553 46.77785153 36.36119746 N 17.63121314 46.22770257 35.37442497 C 15.40165332 43.43654235 35.07856309 C 15.36666713 45.01075323 35.20397771 C 16.66172639 45.41442195 34.45523796 C 17.30639773 44.05341840 34.04176893 C 17.69545510 43.37183492 35.34682056 C 16.56040451 43.00432602 35.96076149 C 12.45902922 45.77459631 37.10181879 C 12.49416104 44.80049130 38.25586911 H 14.43686036 42.96005627 35.26958203 H 15.48358837 45.31481373 36.25452768 H 16.45159608 42.58068296 36.95645740 H 11.43699024 46.17959428 37.02313793 H 13.14391289 46.61921669 37.25993046 H 12.10814484 45.28183944 39.16188447 H 11.90215397 43.90509130 38.03721289 O 18.80600453 46.24689552 35.02842350 H 18.71072484 43.32270482 35.73161974 NAME = C17H15N3O2S2:GW5000.v0 # Number of atoms: 39 # Common name: Unknown # InChI=1S/C17H15N3O2S2/c1-2-22-16(21)15(20-19-12-8-4-3-5-9-12)24-17-18-13-10-6-7-11-14(13)23-17/h3-11,19H,2H2,1H3/b20-15+ # SMILES : CCOC(=O)/C(=N\Nc1ccccc1)/Sc1nc2c(s1)cccc2 # Smarts: Unknown # Reference code: FEFDIE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 76, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 13.75967349 11.92713586 25.96282609 C 8.16715852 16.29394905 18.89711063 C 7.15664314 16.34983640 17.94182049 C 6.33660074 17.47661855 17.82902632 C 6.53547510 18.55997890 18.68729234 H 8.80936399 15.42134684 18.99344361 H 7.00745807 15.50011044 17.27576666 H 5.54896571 17.50933442 17.07741997 H 5.90361975 19.44433018 18.60945956 S 10.26507563 14.60887410 24.21873961 S 12.17222381 14.97162670 21.83020479 O 10.60949112 18.52461936 22.74885935 O 12.41049394 17.36029489 23.51605492 N 12.65582921 13.54821728 24.05142942 N 10.15389789 16.36321614 20.90375109 N 9.35803173 17.39021049 20.73612282 C 10.82116265 13.63355107 25.54755835 C 10.17449761 13.32846990 26.74733788 C 10.83538588 12.50638755 27.65800645 C 12.11673975 12.00209928 27.37964026 C 12.76525774 12.30941893 26.18872916 C 12.12117157 13.13566776 25.25652508 C 11.81964639 14.31043573 23.41497712 C 8.35948085 17.38615847 19.75430835 C 7.54201270 18.52073842 19.64863635 C 11.10269692 16.38642915 21.81589597 C 11.33815853 17.52748677 22.72424005 C 12.61728943 18.34033584 24.57122488 C 11.92065037 17.89521194 25.84444416 H 9.48348669 18.19709096 21.37046117 H 9.17999300 13.71487687 26.96622084 H 10.34759290 12.25100967 28.59823565 H 7.69984399 19.36624289 20.31967771 H 13.70608760 18.37226492 24.69334694 H 12.25798778 19.31736739 24.22565725 H 10.83143275 17.88019517 25.71418464 H 12.15850228 18.59347158 26.65852138 H 12.25070925 16.89161337 26.14118242 NAME = C17H17N3O(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C17H17N3O/c1-3-8-14(9-4-1)17-19-16(20-21-17)12-7-13-18-15-10-5-2-6-11-15/h1-6,8-11,18H,7,12-13H2 # SMILES : c1ccc(cc1)NCCCc1noc(n1)c1ccccc1 # Smarts: Unknown # Reference code: FEFPUB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 29, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 26.94861859 35.11029957 32.71097779 C 27.62983389 36.01745378 33.45107714 C 28.73600409 35.55943469 34.28165793 C 29.10288893 34.20425372 34.32077125 C 30.16398003 33.79551705 35.12438196 C 30.86512675 34.72832687 35.89213568 C 30.50193038 36.07738327 35.85454822 C 29.44316409 36.49526542 35.05441979 H 28.55522927 33.47884719 33.72134029 H 30.44571701 32.74331559 35.15177262 H 31.69502151 34.40409850 36.51975554 H 31.04781359 36.80667773 36.45249682 C 26.13865540 37.07046852 32.41536928 C 25.29994252 38.21000515 31.93892619 C 24.22369541 37.83465692 30.92119537 C 23.34847074 39.03332990 30.51457787 N 24.04755456 40.15877485 29.91876878 C 24.68234000 40.11723374 28.68624001 C 25.61534853 41.12224466 28.35554594 C 26.23281533 41.14265689 27.11062971 C 25.94723726 40.16248093 26.15500290 C 25.02908482 39.16261009 26.47590832 C 24.40222126 39.12956340 27.72120987 H 25.98322320 38.96401688 31.51665749 H 23.56966529 37.05274088 31.33486398 H 24.69840837 37.39661522 30.03197978 H 22.81971083 39.42128235 31.39821675 H 22.56365470 38.69107778 29.82274463 H 25.84769776 41.89537856 29.09132885 H 26.94940108 41.93310362 26.88535052 H 26.43512897 40.17749016 25.18167070 H 24.79318907 38.38613346 25.74749001 H 23.69012952 38.33466814 27.93696147 H 24.43418304 40.83108014 30.56980565 N 27.17389349 37.23736219 33.30741537 H 24.84867860 38.68352972 32.82760311 H 29.14775048 37.54243707 35.01340645 NAME = C14H16O3S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C14H16O3S/c15-12-6-7-14(16-8-9-17-14)10-13(12)18-11-4-2-1-3-5-11/h1-5,13H,6-10H2/t13-/m1/s1 # SMILES : O=C1CCC2(C[C@H]1Sc1ccccc1)OCCO2 # Smarts: Unknown # Reference code: FEGVUI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.82187417 33.64598443 35.01586242 C 24.62627704 34.13478465 33.07032430 C 25.78942510 34.40873461 32.35050231 H 23.65791426 34.12706571 32.57138570 H 25.73376838 34.62211957 31.28256199 O 30.70467170 33.30168072 31.28445565 C 30.74143045 32.58828053 30.04378435 C 30.28542883 31.19751156 30.45332524 H 31.76398117 32.57250718 29.62753614 H 30.06913593 33.09397605 29.33997257 H 30.65652238 30.39263703 29.80801963 H 29.18536345 31.13419819 30.52409200 O 30.89570363 31.04732668 31.73972831 C 30.94493899 32.34459255 32.34031131 C 29.83944417 32.51065861 33.39089660 C 32.43993817 33.87289943 33.71759064 C 32.33118781 32.54035540 32.95663867 C 25.95844924 33.86305345 35.07423549 H 29.95990753 31.73539065 34.16052410 H 28.86283441 32.35888204 32.91382025 H 33.37322413 33.93727079 34.28878365 H 32.51888645 31.69723709 33.63727795 H 33.08467074 32.48712022 32.15933478 H 26.02638069 33.63225151 36.13782445 C 29.90594623 33.90261027 34.04292870 C 31.28120900 34.10042482 34.67646232 O 31.43583520 34.40407423 35.84407462 S 28.62642328 34.19648863 35.30743190 C 27.13216132 34.14808797 34.35517154 C 27.03376821 34.42469883 32.98210324 H 29.81647602 34.66802064 33.25468758 H 32.43079456 34.70253863 32.99127121 H 27.91981112 34.65905122 32.39353707 NAME = C15H18O4(5):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1 # SMILES : C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C # Smarts: Unknown # Reference code: FEGWAP01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 10.38300858 16.44876268 20.13845847 C 10.12797415 16.95433066 18.78217587 C 11.23027977 16.36701638 17.85568149 C 14.10002002 16.28384332 16.48389843 C 13.81264338 14.90067210 17.07941055 C 13.30637423 14.84202588 18.53813547 C 12.67375274 16.49210383 14.61832016 C 14.01566202 15.99200478 14.17846886 O 14.37717518 15.61749135 13.08956626 C 10.54740745 15.16723396 17.16208837 C 11.58157770 16.36669249 13.86176940 H 12.97579828 16.91312515 18.95218045 H 13.11487118 14.38297212 16.40696745 H 12.75973264 13.89130709 18.64912623 H 11.17808062 14.70283009 16.39866160 H 9.62828195 15.50965469 16.66811028 H 10.26634468 14.39745538 17.89233383 H 11.65836166 15.89220901 12.88342227 H 10.60328088 16.72586421 14.17951431 C 11.61528988 15.90908386 20.18189928 H 12.07567687 15.49529808 21.07956038 H 9.68843272 16.57392314 20.96592245 H 14.16354439 14.75103088 20.56450155 O 9.23716558 17.71123017 18.41942668 C 11.68421462 17.44493136 16.85458207 O 12.03837978 18.65043260 17.55899500 C 12.89556286 17.12144434 15.96643660 H 10.83097176 17.66393321 16.18949523 H 11.21076082 19.01902248 17.91192979 H 13.32517773 18.11763698 15.75661502 O 14.86607387 16.04511033 15.25879245 C 14.48872812 14.82196386 19.51814329 H 14.75427657 16.87840598 17.13393738 H 14.75345939 14.33575894 17.01168498 H 15.14208898 13.96212243 19.32064802 H 15.09833468 15.73297881 19.42536135 NAME = C16H22:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C16H22/c1-2-11(1)9-15(13-5-6-13)16(14-7-8-14)10-12-3-4-12/h9-14H,1-8H2/b15-9+,16-10+ # SMILES : C1CC1/C(=C\C1CC1)/C(=C/C1CC1)/C1CC1 # Smarts: Unknown # Reference code: FEJWOI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 8, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 30.94356836 35.37206561 32.06910163 C 31.38868120 35.25446341 33.50032925 H 32.14140928 36.50150603 28.02989253 H 29.88163803 35.28167291 31.84320768 H 31.60231642 34.96429211 31.30406386 H 32.34958178 34.77932802 33.69231328 H 30.63826827 35.07938906 34.27018236 C 32.99997095 37.64483084 31.19992596 C 32.71982305 37.26764516 32.47373205 C 32.12859198 37.53546964 30.02298709 C 32.73226222 37.14768680 28.67715457 C 32.27242704 38.55587252 28.90327464 H 31.11631247 37.17915600 30.20057886 H 31.36126594 38.89305575 28.41190415 H 33.02877115 39.32958774 29.02920194 H 30.61900854 37.28767673 33.12048807 C 33.24690414 37.53300501 34.86393776 C 33.23868384 38.45513041 37.26902693 H 32.22996191 37.18421628 35.06058772 H 32.15290268 38.49824402 37.19304820 H 35.59248637 36.16782013 32.12955131 H 33.25185037 36.22527484 37.29473817 H 36.09952863 36.58049463 34.55218188 C 33.65878662 37.58083557 33.57112290 C 35.04722336 38.03515942 33.21987944 C 36.26593135 37.40223899 33.85751921 C 35.96859580 37.15195353 32.40517056 H 33.96867429 38.11416813 31.01059432 H 33.80375527 36.95436186 28.65157179 H 35.14074625 39.10542264 33.01276926 H 36.60235342 37.61861006 31.65215893 C 34.00041729 37.93815842 36.05749919 C 33.89004008 37.10701355 37.33159143 H 34.96958235 38.40092902 35.88495800 H 34.79042497 36.98785208 37.93219083 H 33.68355406 39.27659404 37.82818187 H 37.10599152 38.04621267 34.11536828 NAME = C19H17NO(2):GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C19H17NO/c1-15(20-21)19(13-12-16-8-4-2-5-9-16)14-18(19)17-10-6-3-7-11-17/h2-11,18,21H,14H2,1H3/b20-15+/t18-,19-/m0/s1 # SMILES : O/N=C(/[C@]1(C#Cc2ccccc2)C[C@H]1c1ccccc1)\C # Smarts: Unknown # Reference code: FEKMOZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 22, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 13.04935062 8.79057474 17.95371643 H 12.14164883 8.20868592 17.79201105 C 11.78118165 13.78559964 15.49391854 C 11.52151396 12.80732010 14.52753368 H 12.11233693 12.78338387 13.61184805 C 10.51397572 11.86086301 14.72290579 H 10.32609121 11.10657313 13.95863499 C 9.75164513 11.87856404 15.89126048 H 8.96773160 11.13748746 16.04673719 C 10.00098078 12.85251949 16.86185530 H 9.41537894 12.87042478 17.78099964 C 11.00480369 13.79720838 16.66278934 H 11.21074671 14.54358977 17.43104945 C 13.13703356 10.08201489 17.44213473 C 14.11401036 8.24070730 18.67291315 H 14.04066369 7.22949727 19.07279058 C 15.27285808 8.99382763 18.87813182 C 15.37276867 10.28581065 18.36864116 H 16.27407177 10.87689697 18.52538696 C 14.30455903 10.84848217 17.64231247 C 14.37891982 12.16429252 17.11513425 C 14.39010158 13.28918179 16.65398590 C 14.23962488 14.57400256 16.03548564 C 14.08634660 14.57158060 14.50907318 H 14.22565615 13.60069767 14.03883108 H 14.51132303 15.40827251 13.95726011 C 12.86155069 14.79848012 15.32965673 H 16.10606570 8.57041187 19.43931195 O 16.08624152 16.62336835 18.37381601 N 15.50597488 15.46260457 17.80643222 H 12.51991168 15.83304207 15.39814959 C 14.88901509 15.73914246 16.70861078 C 14.82007363 17.12753112 16.14063549 H 14.39173380 17.81607446 16.88155583 H 15.83281325 17.49497167 15.92384993 H 14.22665436 17.18769723 15.22307684 H 16.49952269 16.25752898 19.17168180 NAME = C24H34O3:GW5000.v0 # Number of atoms: 61 # Common name: Unknown # InChI=1S/C24H34O3/c1-23(2,3)21(19-13-9-7-10-14-19)26-17-25-18-27-22(24(4,5)6)20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3/t21-,22-/m1/s1 # SMILES : CC([C@@H](c1ccccc1)OCOCO[C@@H](C(C)(C)C)c1ccccc1)(C)C # Smarts: Unknown # Reference code: MOCXEI # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 39, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 63.34724612 42.73243427 54.74023514 C 62.62270686 41.59733237 54.35598602 H 61.71907405 41.32999902 54.90635575 C 63.04150711 40.80563682 53.28617125 H 62.46285124 39.92621904 53.00283008 C 64.20652606 41.13199632 52.59063639 H 64.54035327 40.51283807 51.75803158 C 64.94982907 42.24862617 52.97882829 H 65.86868889 42.50269275 52.44974834 C 64.52486664 43.04079600 54.04519337 O 63.69866097 42.59109223 58.52608801 O 64.64348732 43.70923537 60.38122104 C 62.85660147 43.59080087 55.89211555 H 62.20488554 42.96609379 56.52753514 C 64.55238492 43.05789209 57.48810242 H 65.46362030 43.51138306 57.90144012 H 64.79690827 42.16044098 56.89921711 C 63.50186057 43.53121058 59.57570184 H 62.65258500 43.13503111 60.15338418 C 64.98734200 42.55059344 61.16872992 H 64.93419943 41.65920224 60.51960506 H 60.18133173 43.65467179 55.23325199 C 66.48329034 42.69955562 61.58751149 C 66.71657880 43.96173906 62.43342663 C 66.90950768 41.45750903 62.38736347 H 67.97986741 41.51769252 62.62824208 H 66.74988716 40.53273177 61.81351159 H 66.35701087 41.36929191 63.33162562 C 67.32780627 42.78121157 60.30228584 H 67.10027316 43.69068351 59.73363320 H 67.14308393 41.91494713 59.64991184 C 64.00287080 42.35758984 62.30796911 C 62.20144846 41.95482217 64.43228211 H 61.50349061 41.80018164 65.25507204 C 62.70568759 40.86334268 63.72385686 H 62.39926690 39.85078288 63.98713276 C 63.59287215 41.06752855 62.66656310 H 63.97324005 40.21215285 62.10569164 H 67.78999690 44.08224332 62.63670200 H 68.39837278 42.79264223 60.55015086 H 61.08240078 43.91947024 53.72431520 H 63.12484411 45.42893349 53.69307922 H 65.11854278 43.89891440 54.35802368 O 63.96124643 44.05900814 56.69298521 H 63.26788925 44.52664688 59.17427149 C 62.01099096 44.83949341 55.49042104 C 60.78989466 44.38191188 54.67576129 C 61.52375060 45.51619606 56.78513512 H 60.84614702 46.34827871 56.54817099 H 62.36363476 45.91591485 57.36569412 H 60.97487967 44.80669688 57.42189943 C 62.83242473 45.84422191 54.66649633 H 62.23551018 46.74707606 54.47516366 H 63.74182268 46.14741267 55.20082772 H 66.20147975 43.90342452 63.40129358 H 66.36885485 44.86138268 61.90980885 C 63.47676895 43.44721553 63.01570217 H 63.75721203 44.45816238 62.72241910 C 62.58533415 43.24752802 64.06955476 H 62.18513054 44.10653126 64.60875076 NAME = C12N16O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12N16O6/c13-9-5(21-31-25-9)1-2(18-29-17-1)6-10(26-32-22-6)14-16-12-8(24-34-28-12)4-3(19-30-20-4)7-11(15-13)27-33-23-7/b15-13+,16-14+ # SMILES : o1nc2c(n1)c1nonc1c1nonc1[N]/N=c/1\c(c3c(c4c([N][N]2)non4)non3)no[n]1 # Smarts: Unknown # Reference code: FEPVON # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 61, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 16.25263187 25.66692713 14.05250269 O 15.19235484 24.77443614 13.90132014 N 14.99713930 24.01930180 15.00341681 C 15.91762331 24.40803127 15.86916273 N 15.94352934 23.81125684 17.12716982 N 16.84411166 24.31495718 17.85893222 N 19.38283458 23.49056343 15.46909376 C 17.03837482 23.72769335 19.10164143 N 16.81273647 22.46626405 19.42852981 O 17.35538194 22.31819814 20.66870494 C 17.74250019 24.36607224 20.17515421 C 19.07011775 25.73057313 16.34478844 N 19.75953990 26.75448538 16.79807448 O 18.97779955 27.85426798 16.55599963 N 17.79112853 27.51571999 15.95187578 C 17.82892930 26.20913113 15.81612704 C 20.26816684 23.72769335 17.50590351 N 20.49380519 22.46626404 17.17901512 O 19.95115973 22.31819815 15.93884000 C 19.56404148 24.36607224 16.43239073 C 20.59793343 25.45070103 21.34571634 N 21.05390980 25.66692713 22.55504225 O 22.11418683 24.77443613 22.70622480 N 22.30940237 24.01930179 21.60412813 C 21.38891836 24.40803126 20.73838221 N 21.36301233 23.81125684 19.48037512 N 20.46243001 24.31495718 18.74861272 N 17.92370708 23.49056343 21.13845118 C 18.23642392 25.73057313 20.26275650 N 17.54700176 26.75448538 19.80947046 O 18.32874213 27.85426797 20.05154531 N 19.51541313 27.51571998 20.65566917 C 19.47761237 26.20913113 20.79141790 NAME = C13H13NO3S6:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C13H13NO3S6/c1-2-17-8(15)5-14-9(16)7-6-20-12(21-7)13-22-10-11(23-13)19-4-3-18-10/h6H,2-5H2,1H3,(H,14,16) # SMILES : CCOC(=O)CNC(=O)C1=CS/C(=C/2\SC3=C(S2)SCCS3)/S1 # Smarts: Unknown # Reference code: FERCOW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 118, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) S 28.34210372 37.53533491 40.74874300 H 25.57624260 36.09543253 40.05691269 C 27.53894396 35.88062790 40.98058074 H 27.87816421 35.25615584 40.14116421 S 24.59469582 39.76180250 40.91062930 S 25.34974910 37.12992329 42.21261823 C 25.77762996 40.84552956 40.18575038 C 25.81059998 38.53995352 41.29922422 C 27.00495534 38.64570834 40.65746763 C 26.02382760 35.89148353 41.03745500 H 25.66156104 34.91560935 41.38958258 H 27.95817326 35.48224333 41.91184740 S 24.20095399 43.01197484 40.77410291 S 26.77616505 43.26356110 39.32854481 C 25.62027956 42.19234046 40.11366753 C 24.92765178 44.58578296 40.71048700 H 24.35234033 45.40757948 41.13248275 C 26.11276305 44.71573736 40.07223928 C 26.88743168 45.95095171 39.79332171 O 27.75549174 45.96621550 38.91682141 N 26.57434965 47.04846827 40.54163470 H 26.01601514 46.97639641 41.38885789 C 27.30083458 48.28437272 40.38978045 H 28.38697403 48.10566810 40.33764553 H 27.03614682 48.80750950 39.45680020 C 26.98798196 49.18342565 41.56958705 O 26.25780853 48.87122746 42.49194526 O 27.62332951 50.36155320 41.45298171 C 27.40524713 51.31358636 42.53609372 H 26.32785451 51.51750543 42.60508297 H 27.71847899 50.84273264 43.47798634 C 28.20694775 52.55563917 42.21921995 H 28.06584250 53.29643005 43.01723811 H 29.27832877 52.32974275 42.14833637 H 27.88341222 53.00711564 41.27293947 NAME = C15H20O:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C15H20O/c1-10-12(13(10)15(2,3)4)14(16)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t10-,12-,13-/m0/s1 # SMILES : C[C@H]1[C@@H]([C@H]1C(C)(C)C)C(=O)c1ccccc1 # Smarts: Unknown # Reference code: FERTOM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 16, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 16.92582353 19.29365057 20.80510499 H 17.13508157 18.32368465 21.27653382 H 17.47125613 19.33358753 19.85118748 H 15.85074141 19.33232451 20.57990798 C 16.46505745 20.37988969 22.98181612 H 15.41706730 20.57122333 22.73169682 C 16.57997498 19.52338477 24.20381105 H 15.60137733 19.23966659 24.59865217 C 17.67986388 18.53696227 24.52269564 H 17.57524909 17.61914471 23.92628936 H 17.62798018 18.25045482 25.58205833 C 17.02702197 21.80093869 21.04072487 H 15.95496783 21.89176567 20.81698127 H 17.57957807 21.89893695 20.09549244 H 17.30488834 22.64680681 21.68558291 O 14.63406763 21.50201885 25.10280807 C 16.82312815 21.02294984 24.32803463 H 17.86485949 21.31261569 24.45168269 C 15.79841014 21.87965600 24.97766604 C 16.20880910 23.23760903 25.46659040 C 15.36629213 23.89760475 26.37452585 H 14.45784470 23.38854179 26.69485274 C 15.68935781 25.16628124 26.84523895 H 15.03438152 25.66509541 27.55973777 C 16.85144513 25.80355242 26.39950603 H 17.10231947 26.80002020 26.76349779 C 17.68874046 25.16325512 25.48450621 C 17.37420356 23.88388846 25.02697673 H 19.39181303 20.56225399 21.03005278 C 18.85879969 20.38326261 21.97436149 H 19.17441199 19.40135883 22.34532886 H 18.68262609 18.93968780 24.34219171 H 18.58902377 25.66201199 25.12559051 H 18.03052000 23.40014753 24.30429482 H 19.20012655 21.14654188 22.68751437 NAME = C16H16N2(3):GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H16N2/c1-2-10-17(9-1)13-15-5-7-16(8-6-15)14-18-11-3-4-12-18/h1-12H,13-14H2 # SMILES : c1ccn(c1)Cc1ccc(cc1)Cn1cccc1 # Smarts: Unknown # Reference code: VEDBIQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 21, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 15.06404792 36.75247409 29.36587395 H 14.34288027 36.65636885 28.55144006 C 14.76305139 37.58096735 30.44588351 H 13.81619905 38.12034022 30.46781574 C 16.54831778 35.13692241 28.12705789 H 15.85549914 34.28224702 28.14434211 H 16.34745827 35.67825443 27.19071172 N 14.04282629 39.16093210 32.74469984 C 11.82406625 39.25764585 32.99276945 H 10.80906973 39.00465331 33.27858266 C 12.94568402 38.48615075 33.23146984 H 13.05769650 37.51590686 33.70197609 C 13.62802381 40.34844394 32.18384477 H 14.34456689 41.02622190 31.73367396 C 12.25633540 40.43831455 32.32846940 H 11.63835384 41.26854933 32.00498707 C 18.31178744 33.42135607 28.62899439 H 17.59524436 32.74357810 29.07916520 C 19.68347584 33.33148545 28.48436974 H 20.30145740 32.50125067 28.80785207 N 17.89698495 34.60886790 28.06813931 C 20.11574499 34.51215416 27.82006972 H 21.13074151 34.76514670 27.53425651 C 18.99412722 35.28364924 27.58136931 H 18.88211474 36.25389314 27.11086306 C 15.66933485 37.72347933 31.50045921 C 16.87576332 37.01732590 31.44696521 H 17.59693097 37.11343115 32.26139910 C 17.17675985 36.18883265 30.36695565 H 18.12361220 35.64945978 30.34502342 C 15.39149347 38.63287759 32.68578126 H 16.08431211 39.48755298 32.66849704 H 15.59235297 38.09154557 33.62212743 NAME = C12H14O6(3):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C12H14O6/c1-6-4-8(13)17-10(6)11-7(5-9(14)18-11)12-15-2-3-16-12/h4,7,10-12H,2-3,5H2,1H3/t7-,10-,11-/m0/s1 # SMILES : O=C1O[C@@H]([C@H](C1)C1OCCO1)[C@H]1OC(=O)C=C1C # Smarts: Unknown # Reference code: FEYJUQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 43.12538475 39.23210377 46.74819858 C 47.72700453 39.88952286 40.50578641 H 47.17782993 39.84092010 39.55923440 H 48.10429217 38.88352430 40.76038961 C 48.85471927 40.93478026 40.52160356 H 49.84879193 40.48007859 40.39987875 O 46.83057240 40.35478513 41.51858207 C 44.90757447 41.17946647 47.49531497 H 44.19762149 41.19545091 48.31653813 C 46.07073259 40.78006103 45.54133610 H 46.72745587 39.89552464 45.43315629 C 47.68297438 40.90383664 42.51001413 H 48.10101931 40.07864485 43.13040132 H 45.33462699 40.42649988 43.55593200 C 44.86166774 40.43568971 46.38010798 C 43.83955459 39.44657139 45.94578496 H 44.30437490 38.50141599 45.62855360 H 48.71819538 41.71324520 39.75705510 O 44.72533030 42.29111039 44.19851736 O 46.50981358 42.84861129 48.26947839 O 48.74724140 41.54913651 41.81712286 O 46.78357414 41.77412147 46.28346999 O 44.24421342 44.26814038 43.22801306 C 46.09930166 42.04234043 47.47361856 C 46.94083105 41.90791786 43.37623617 H 47.65601903 42.29681164 44.11299885 C 45.74498028 41.27536711 44.12851456 C 44.99453619 43.33572383 43.33834289 C 46.29791561 43.06398046 42.61226627 H 46.90697049 43.97166050 42.57308789 H 46.05350791 42.77850145 41.57809525 NAME = C12H18S6:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C12H18S6/c1-13-7-8(14-2)10(16-4)12(18-6)11(17-5)9(7)15-3/h1-6H3 # SMILES : CSc1c(SC)c(SC)c(c(c1SC)SC)SC # Smarts: Unknown # Reference code: BIRFEN01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 103, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 14.43024896 4.23575489 12.54952872 H 14.10487192 5.27893828 12.46790938 H 13.69307176 3.58758810 12.05998075 H 14.52320664 3.96534387 13.60795370 H 15.31097080 5.77049795 9.28533975 S 19.55779445 8.98904735 13.24461440 S 15.95719846 3.97311743 11.59616522 S 17.82729119 7.62238169 15.37598761 S 17.68770171 5.33978309 9.46479201 S 18.87297397 8.13131062 9.92189934 S 16.64201893 4.83085416 14.91888028 C 18.51242337 7.65568988 12.70574317 C 17.00256950 5.30647493 12.13503644 C 17.85651118 6.93862177 13.72894509 C 17.65848174 6.02354301 11.11183453 C 18.35020464 7.22796742 11.36124964 C 17.16478829 5.73419735 13.47952998 C 19.31208306 6.87591374 16.10900877 C 16.20290984 6.08625105 8.73177084 H 19.21646154 5.78395673 16.12228405 H 16.29853136 7.17820806 8.71849556 C 18.35476892 9.83476323 10.29481375 C 17.16022398 3.12740156 14.54596586 H 18.98186781 10.32824309 11.04665189 H 16.53312510 2.63392170 13.79412773 H 18.43886838 10.35766191 9.33424923 H 17.07612452 2.60450288 15.50653038 H 17.31003712 9.85130854 10.62499365 H 18.20495578 3.11085625 14.21578596 H 19.36626643 7.25208553 17.13756935 C 21.08474395 8.72640990 12.29125090 H 21.41012098 7.68322651 12.37287023 H 21.82192115 9.37457668 12.78079886 H 20.99178626 8.99682092 11.23282592 H 20.20402211 7.19166684 15.55543986 NAME = C21H12N2O3:GW5000.v0 # Number of atoms: 38 # Common name: Unknown # InChI=1S/C21H12N2O3/c1-3-11-22-16-10-9-15-17(18(16)23(12-4-2)21(22)26)20(25)14-8-6-5-7-13(14)19(15)24/h1-2,5-10H,11-12H2 # SMILES : C#CCn1c2c3c(=O)c4ccccc4c(=O)c3ccc2n(c1=O)CC#C # Smarts: Unknown # Reference code: FICTOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 51, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.46183115 45.41171553 37.70044537 C 25.23506660 44.34740193 39.71650731 C 27.25503468 45.19608903 40.90765607 H 26.74439191 44.60682366 41.68419585 C 28.60005121 44.68156081 40.67239742 C 23.29786921 44.10341930 38.21092802 H 23.04187166 43.48398131 39.08238024 H 23.25008315 43.49313849 37.30037661 C 22.38722452 45.23639711 38.09637241 N 26.39704863 45.12254034 39.73502092 N 24.68205941 44.52834882 38.43635203 O 23.96744238 44.26540824 35.45071503 O 24.78790928 43.67120563 40.62808055 C 25.03282714 47.33444098 33.86912381 C 24.79910148 48.08569679 32.71132305 H 25.46706865 48.91813500 32.49322799 C 23.73818423 47.76163621 31.87136477 H 23.55284406 48.35440554 30.97565153 C 22.91136684 46.67175974 32.17159498 H 22.08157524 46.41994240 31.51127791 C 23.15042882 45.90570341 33.30834018 C 24.20401935 46.23829644 34.16829216 C 24.45225587 45.39626240 35.36817077 C 25.36137117 45.93962396 36.40262111 C 26.29240872 46.95635413 36.04438492 C 26.17865899 47.68314262 34.75238583 C 26.53757197 45.80020924 38.54291019 C 27.49418507 46.72766772 38.14940350 H 28.32520405 46.99133337 38.80109540 C 27.33695600 47.32078211 36.89976446 H 28.02904357 48.08559783 36.55125704 H 27.30479238 46.23887846 41.26141222 C 21.65511045 46.19057848 37.97382240 H 20.99689880 47.02761290 37.87439692 O 26.97854118 48.56391821 34.43568497 C 29.71774813 44.27148183 40.46630801 H 30.70387283 43.89704355 40.28813760 NAME = C17H10Br2O2:GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C17H10Br2O2/c18-8-1-3-10-12(5-8)16(20)15-7-14(10)17(21)13-6-9(19)2-4-11(13)15/h1-6,14-15H,7H2/t14-,15-/m1/s1 # SMILES : Brc1ccc2c(c1)C(=O)[C@@H]1C[C@H]2C(=O)c2c1ccc(c2)Br # Smarts: Unknown # Reference code: FIJTIB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 58, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 24.69532744 37.20002565 34.22537813 C 25.15249952 34.43603477 34.60894961 H 24.60625996 34.75834118 33.72415678 Br 20.99043417 38.02636689 40.47208250 O 25.80597987 35.52710794 39.81837007 C 24.51673589 37.88870480 37.36005161 C 23.39968306 38.70285530 37.14345852 C 22.35328448 38.74599483 38.06092557 C 22.42027501 37.95985241 39.21540081 C 23.50897641 37.13565125 39.45411403 C 24.55787727 37.09293023 38.52383350 C 25.70613774 36.18106596 38.79246141 C 26.30037715 35.03644273 36.68010421 C 26.55187130 33.67872367 36.90580334 C 26.12231051 32.70880764 36.00395942 C 25.42574645 33.09972201 34.85621641 C 25.58372670 35.40813065 35.52353534 C 25.25694399 36.83589187 35.24621014 C 25.64061554 37.84452547 36.34627184 H 23.57549400 36.51214211 40.34402020 H 26.32822090 31.65583871 36.18746327 H 23.34714571 39.31173217 36.24057342 H 21.49158335 39.38716252 37.88432823 H 25.71758378 38.81937654 35.84832657 C 26.76424768 36.07759005 37.67693871 C 26.96145939 37.43759045 37.00343074 H 27.68327049 35.72807605 38.16422979 H 27.09118261 33.37547122 37.80350946 H 27.76306082 37.37301320 36.25317731 H 27.26326520 38.19481299 37.74175725 NAME = C16H17B:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C16H17B/c1-2-6-14(7-3-1)10-12-17-13-11-15-8-4-5-9-16(15)17/h1-9H,10-13H2 # SMILES : c1ccc(cc1)CCB1CCc2c1cccc2 # Smarts: Unknown # Reference code: FIMWOP # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 12, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 12.60281123 22.62501998 21.00096747 C 13.93577772 24.05141616 20.07841529 H 13.30774149 24.19464933 19.19920735 C 14.35002271 22.98799724 22.21133772 H 14.03642406 22.29614383 22.99577646 C 15.14381844 24.74055272 20.20014574 H 15.46387898 25.42472644 19.41370979 C 16.61159692 25.27746094 27.32202293 C 17.58750188 25.55285481 29.54384821 H 18.34583772 25.30294074 30.28821098 C 17.59714033 24.95015380 28.28235933 C 18.58994480 23.92757938 27.78186977 H 19.61347941 24.33226608 27.82254181 H 18.59638578 23.04264808 28.43746885 C 18.15971903 23.57923600 26.33643436 H 18.96213535 23.77356900 25.60518224 H 17.94171105 22.50468032 26.21563451 B 16.87871176 24.45718560 26.03341446 C 16.04627817 24.51429696 24.70368945 H 16.13042917 25.54574492 24.30961724 H 14.97094125 24.42652863 24.94403518 C 16.40997049 23.51319485 23.58794662 H 16.30265582 22.48691715 23.97158120 H 17.47180486 23.63187851 23.32317725 C 15.56456578 23.67408528 22.34864918 C 15.94760224 24.55166198 21.32498113 H 16.89261268 25.09198571 21.41105802 C 15.61750905 26.21766014 27.64766756 H 14.85068327 26.47816397 26.91519685 C 15.60841197 26.81786520 28.90294151 H 14.84055058 27.54754086 29.16113396 C 16.59285394 26.48309927 29.84538658 H 16.57829053 26.95765079 30.82750313 NAME = C14H17F3O2:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C14H17F3O2/c1-13(2,3)12-11(19-12)10(18)8-4-6-9(7-5-8)14(15,16)17/h4-7,10-12,18H,1-3H3/t10-,11-,12+/m1/s1 # SMILES : O[C@@H]([C@H]1O[C@@H]1C(C)(C)C)c1ccc(cc1)C(F)(F)F # Smarts: Unknown # Reference code: FIMXAB # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 50, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 58.57376095 52.66765783 50.84434479 F 58.43485810 52.42571166 46.03257618 C 61.33895775 52.95531602 48.14316115 H 62.11584607 53.02649545 47.38337528 C 60.04458175 52.57056902 47.78118461 C 59.04935379 52.46865165 48.75693644 C 59.35170451 52.75933192 50.08449501 C 59.73906076 52.20929767 46.35206134 F 60.49028039 52.92054391 45.46910552 F 59.98753676 50.88986531 46.09873134 C 60.64034216 53.16224761 50.45346553 C 61.63213913 53.25292682 49.47114798 H 62.63845825 53.54800341 49.76221916 C 60.92322197 53.56799643 51.88277234 H 60.32875927 52.92260235 52.55929000 C 60.45574566 55.01301735 52.08639488 H 59.36939952 55.13811719 52.12021344 C 61.29260850 56.14889049 51.69303619 H 62.27741088 55.90168692 51.27811346 C 60.77665788 57.51394474 51.25583022 C 59.39116190 57.83545176 51.83618512 H 58.61244612 57.17684527 51.42785842 H 59.11031696 58.86649429 51.58264040 H 59.38532418 57.74451781 52.93050378 C 61.79159501 58.57419228 51.72393229 H 61.85872390 58.59622268 52.82007372 H 61.49459916 59.57486790 51.38079288 H 62.79582884 58.36764182 51.32685234 C 60.71243772 57.48183093 49.71687828 H 61.69852688 57.27428316 49.27734110 H 60.36969258 58.44962871 49.32575344 H 60.01835034 56.70606513 49.36441952 O 62.30306944 53.44258401 52.18010855 H 62.46833726 54.07618782 52.90549748 O 61.17450517 55.75504027 53.09331942 NAME = C15H16N2O2(2):GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C15H16N2O2/c18-15-6-5-12-3-1-2-4-13(12)14(15)11-16-17-7-9-19-10-8-17/h1-6,11,18H,7-10H2/b16-11+ # SMILES : Oc1ccc2c(c1/C=N/N1CCOCC1)cccc2 # Smarts: Unknown # Reference code: FINNEW # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 37, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 42.26207626 46.27281351 46.53869860 C 42.90014811 47.06167042 46.93771053 C 42.67595055 47.55126762 48.24055403 H 49.31863952 48.17175427 42.62810684 H 45.45263004 47.93300971 44.08479455 H 46.99168802 46.74001091 42.44801488 H 45.56347890 47.75127253 42.08184689 H 46.40438686 48.41763506 39.92634738 H 46.54322921 46.63638356 40.03816527 O 48.31315631 47.62407405 40.13465232 C 46.65027240 47.66485554 41.93841051 C 46.92441409 47.58456476 40.43733435 H 44.05732449 47.15366432 45.16054938 C 43.92183353 47.56795678 46.15805359 C 43.49216730 48.54611486 48.73505639 H 48.39343442 49.70356476 40.12125912 H 49.93905299 48.82586120 40.34736464 H 49.07964648 49.93510948 42.47931949 N 47.09722149 49.18566099 43.79860742 C 46.11648002 48.69218273 44.50338314 N 47.30750144 48.84311332 42.49480909 C 48.72001376 48.95880164 42.12894716 C 48.87676445 48.84167612 40.62002353 H 43.33788452 48.93837713 49.74168491 H 47.06137654 51.41367986 48.12756670 H 45.19814346 50.47329005 49.49075974 H 47.71927958 50.27656678 44.85753061 C 45.85931903 49.15186383 45.85169042 C 44.78176415 48.59460227 46.63078461 O 47.69246489 50.71897155 45.76676600 C 46.66237070 50.16028343 46.42654613 C 44.54785188 49.08487735 47.95991977 C 46.41192995 50.63081582 47.73773263 C 45.38513022 50.10763575 48.48004804 NAME = C14H14Br2O5:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C14H14Br2O5/c1-14(13(15)16)7-5-4-6(10(14)17)8(11(18)20-2)9(7)12(19)21-3/h4-7,13H,1-3H3/t6-,7+,14+/m1/s1 # SMILES : COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@@H]1[C@](C2=O)(C)C(Br)Br # Smarts: Unknown # Reference code: FINVIH # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 117, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 3.04458588 24.08764086 19.41396006 H 2.25505403 24.51217642 20.03946512 O 6.26591398 19.91647654 17.89567848 C 6.97851368 20.58526330 18.82225906 C 6.83594055 19.92345476 16.56719411 H 7.86008021 19.53226018 16.58244404 H 6.18266715 19.28307361 15.96933832 Br 9.01358965 18.38212580 23.23820101 C 6.29093187 20.58144114 20.14725241 C 6.81359765 19.68726505 21.25666264 C 7.31517162 20.64115242 22.42355787 C 4.60195991 19.67407199 22.17599353 C 5.62580261 18.90564069 21.78852337 C 7.65391326 19.77525320 23.65407176 H 7.63631070 19.05034516 20.92158558 H 3.68917493 19.31185475 22.64414035 H 5.66155960 17.82140113 21.86961809 H 6.79651222 19.19577835 23.99568942 O 5.08807620 22.65463137 18.49789627 O 8.07731169 21.07229258 18.64674482 H 3.78840822 24.85141163 19.15633042 H 6.84088356 20.94711111 16.17361963 Br 8.24079876 20.77880335 25.22217273 O 6.10410534 22.49584996 23.50202328 O 3.64590907 23.04714097 20.21037429 C 4.81346956 21.15143197 21.94478351 C 5.26409603 21.37604811 20.51217093 C 6.08268864 21.54565740 22.75716993 C 8.48642232 21.52749361 21.99020351 C 4.68628445 22.40466382 19.61984105 H 3.98240340 21.79099764 22.24305402 H 9.37466905 20.91389416 21.79475941 H 8.24707987 22.07584868 21.07338520 H 8.71911911 22.24961513 22.78047685 NAME = C13H12F6N2O:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C13H12F6N2O/c14-12(15,16)9-5-11(22,13(17,18)19)6-10(8(9)7-20)21-3-1-2-4-21/h5,22H,1-4,6H2/t11-/m0/s1 # SMILES : N#C[C]1[C](C[C@](C=C1C(F)(F)F)(O)C(F)(F)F)N1CCCC1 # Smarts: Unknown # Reference code: FIPJAQ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 74, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 15.83361809 30.56668722 18.96190528 H 20.75562693 31.16733690 18.76793850 H 18.59908054 30.10597930 18.59044062 F 14.80388599 34.54387114 22.56964220 F 14.37392695 34.83418416 20.44104993 F 12.95413278 33.77389483 21.71092942 F 12.78885987 29.07577309 20.86381160 F 14.49129841 27.99928427 20.01660140 O 15.24884109 29.61065229 22.15502555 N 17.68338032 34.93902788 20.93623982 N 18.37983849 31.34290073 20.31565013 C 17.04583208 31.51770035 20.42627105 C 16.41791514 32.68600649 20.86665689 C 14.98346241 32.64601621 21.14419028 C 14.25838575 31.50947651 21.15801840 C 14.92078137 30.19358620 20.88660035 C 16.16346143 30.37197772 19.99613404 C 17.11639521 33.91745366 20.93573026 C 14.27705796 33.94983492 21.46792626 C 13.92909756 29.24187487 20.16510122 C 19.40631275 32.18923290 20.95844774 C 20.65772198 31.31199985 20.93447307 C 20.49542466 30.53150401 19.62617738 C 19.00079247 30.20542818 19.60769924 H 15.53362380 28.69168868 22.00491407 H 13.20699668 31.51654050 21.42746199 H 16.71789817 29.42760992 19.98105803 H 19.56077011 33.12100248 20.39681954 H 19.07597575 32.46203206 21.96795292 H 21.57575121 31.90891500 20.97309611 H 20.66321833 30.62540216 21.79364996 H 21.11155843 29.62658848 19.57424823 H 18.80622317 29.26220145 20.14608581 NAME = C17H14O3S:GW5000.v0 # Number of atoms: 35 # Common name: Unknown # InChI=1S/C17H14O3S/c1-13-9-11-15(12-10-13)21(18,19)20-17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3 # SMILES : Cc1ccc(cc1)S(Oc1cccc2c1cccc2)([O])[O] # Smarts: Unknown # Reference code: FIQCUE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 47, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 28.97452049 24.22906871 21.58183920 H 29.01335511 14.48971843 16.16231783 S 27.78833192 21.17535010 15.92230953 O 29.03978193 20.68740098 15.39253802 O 26.95109153 22.09072121 15.19128829 O 26.77312011 19.88850149 16.18193040 C 27.28784785 18.71747777 16.75701461 C 28.65768933 15.40732246 15.69163762 C 28.64866890 15.53110803 14.31985198 C 28.17982871 16.72027126 13.71578618 C 27.73449878 17.77112350 14.48788979 C 27.73901366 17.67437823 15.90192038 C 28.20233843 16.46417600 16.52194228 H 26.15609451 22.79703963 17.64669420 H 29.00040697 14.71023094 13.69504879 H 28.17203126 16.80664022 12.62951103 H 27.37655197 18.68492136 14.01902465 C 28.06057342 21.78484698 17.56544004 C 27.06848612 22.54866455 18.18649049 C 27.27114232 22.98462947 19.49132314 C 28.44930310 22.67127470 20.18941292 C 29.42502554 21.90379130 19.53949915 C 29.24060614 21.45614507 18.23274624 C 28.66512505 23.17300864 21.59082893 C 27.26162871 18.58046156 18.12791689 C 27.72214988 17.38502241 18.72078027 C 28.18798178 16.35321978 17.93608912 H 30.34586938 21.64842752 20.06519817 H 29.99628708 20.85670155 17.72895407 H 29.44807249 22.60466366 22.10707284 H 27.74472070 23.11182818 22.18611876 H 26.88142148 19.39622729 18.74011535 H 27.70191501 17.28622793 19.80567761 H 28.54477962 15.42949447 18.39317712 NAME = C18H14ClNO3(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C18H14ClNO3/c1-20(11-5-3-2-4-6-11)16-13-7-8-14-12(9-10-22-14)17(13)23-18(21)15(16)19/h2-6,9-10H,7-8H2,1H3 # SMILES : O=c1oc2c(c(c1Cl)N(c1ccccc1)C)CCc1c2cco1 # Smarts: Unknown # Reference code: FIVRIL # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 38, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.53782479 33.57869390 32.77708184 C 33.11974054 33.32037184 31.50432905 C 32.60390507 34.15140552 30.44066356 C 31.62611951 35.11732196 30.64038683 C 30.01343074 36.32733451 32.27751057 C 30.09376595 36.91689848 33.70104157 C 30.42219368 35.82115434 34.64273974 C 31.14507939 34.69691230 34.32688792 C 31.59039162 34.51978524 32.96775272 C 31.09744392 35.31451820 31.95778371 O 30.16322906 35.85898217 35.97314828 C 30.73153133 34.72220637 36.51472865 C 31.35010931 33.98225550 35.55398567 N 31.17589903 35.91484703 29.56877265 C 29.83262330 35.90149043 29.18731445 C 29.00791869 34.80977913 29.52850164 C 27.66846135 34.79277832 29.15585453 C 27.11689783 35.84276125 28.41680078 C 27.93515250 36.91236875 28.05325654 C 29.27627420 36.95206905 28.43178174 C 32.10903997 36.85323007 28.96079191 H 29.03140215 35.84044463 32.15042112 H 30.03891289 37.13971697 31.54177206 H 29.14446037 37.40416437 33.95972761 H 30.87638069 37.69562294 33.75904053 H 30.58694032 34.59547839 37.57977314 H 31.87860298 33.04660574 35.69151986 H 29.43191438 33.96616861 30.07194477 H 27.05309109 33.93614273 29.43147255 H 26.06954678 35.82038436 28.11958459 H 27.52729186 37.73718194 27.46849679 H 29.88603851 37.80545799 28.14245560 H 31.90906147 37.88907161 29.28510419 H 33.12619731 36.59351900 29.26629981 H 32.05627571 36.80588880 27.86434535 O 33.94522204 32.43960796 31.44457638 NAME = C15H14O(2):GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C15H14O/c1-5-9-13(10-6-2)15(16)14(11-7-3)12-8-4/h1-4,13-14H,9-12H2 # SMILES : C#CCC(C(=O)C(CC#C)CC#C)CC#C # Smarts: Unknown # Reference code: FIWZAN # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 15, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 14.82539704 31.69016194 23.24517714 H 18.21091667 30.53652694 20.91747760 H 20.26736478 30.53652398 23.47330448 H 20.21493615 29.61989796 19.74240821 H 18.26334691 29.61990033 24.64838521 H 20.19019834 29.27137257 21.46674866 H 18.28808337 29.27136887 22.92404606 H 18.32195612 30.25540819 16.50765833 H 20.15633870 30.25540504 27.88312765 O 19.23912859 33.12280749 22.19539588 C 19.23913835 31.90660990 22.19539436 C 19.14955722 31.11434281 20.88326117 C 19.32872550 31.11434116 23.50752588 C 20.30529369 30.08629353 20.73602167 C 18.17298832 30.08629249 23.65477021 C 21.62389407 30.68568661 20.88241070 C 16.85438726 30.68568371 23.50837979 C 22.69725060 31.22493197 21.02756779 C 19.07585695 32.07479674 19.68022662 C 19.40243320 32.07479404 24.71056076 C 18.78201183 31.38002707 18.43671129 C 18.53921694 30.77214313 17.41816073 H 23.65288428 31.69016596 21.14560820 H 20.02751833 32.62181815 19.59111217 H 18.45077488 32.62182017 24.79967855 H 18.30927971 32.83683909 19.87862259 H 20.16901341 32.83683291 24.51216287 C 19.69627961 31.38002321 25.95407515 C 19.93907568 30.77213699 26.97262408 NAME = C8H16N2S4:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C8H16N2S4/c1-9(2)7(11)13-5-6-14-8(12)10(3)4/h5-6H2,1-4H3 # SMILES : CN(C(=S)SCCSC(=S)N(C)C)C # Smarts: Unknown # Reference code: FIWZIU # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 127, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) H 23.35292849 34.06125938 21.56698261 S 26.73565962 34.95239878 24.71181297 S 24.30506841 33.25007015 25.41948836 N 24.83854652 34.28082722 23.01335135 C 23.67656031 33.57000242 22.49151590 H 23.91243083 32.51527338 22.27721725 C 25.69587118 34.94772102 22.04013275 H 26.49552002 34.28426438 21.67219581 H 25.08383224 35.26437675 21.18885678 H 26.15717142 35.83910939 22.48264368 C 25.19259262 34.13022516 24.31733385 C 26.87088819 34.70613848 26.50121947 H 27.94734704 34.78458324 26.70169818 H 26.51484813 33.69078593 26.72155761 S 26.23236609 35.50860512 29.08279447 S 28.66296293 37.21091672 28.37511397 N 28.12948119 36.18017060 30.78125652 C 29.29146806 36.89098812 31.30309657 H 29.05561784 37.94570411 31.51737441 C 27.27215792 35.51327899 31.75447723 H 26.47253555 36.17675304 32.12244809 H 27.88420896 35.19657876 32.60573565 H 26.81082080 34.62191445 31.31195035 C 27.77542954 36.33078112 29.47727606 C 26.09713941 35.75487824 27.29338960 H 25.02068017 35.67643623 27.09291099 H 26.45318000 36.77023147 27.07305518 H 30.09642198 36.87140328 30.56149172 H 29.61508738 36.39975621 32.22762791 NAME = C12H14N2O6:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C12H14N2O6/c1-3-12(19)8(17)10(20-9(12)6(2)15)14-5-4-7(16)13-11(14)18/h1,4-6,8-10,15,17,19H,2H3,(H,13,16,18)/t6-,8+,9-,10-,12+/m1/s1 # SMILES : C[C@H]([C@H]1O[C@H]([C@@H]([C@@]1(O)C#C)O)n1ccc(=O)[nH]c1=O)O # Smarts: Unknown # Reference code: FIYTIR # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 29.64272984 21.30371937 33.26018969 H 29.49041212 21.22050817 34.26305113 C 28.88955333 20.42277465 32.43621332 O 28.07734098 19.66151969 32.94250391 C 29.22181631 20.55520587 31.03256837 H 28.71435939 19.91397352 30.31917797 C 30.14455816 21.46115992 30.62582019 H 30.42577873 21.60205789 29.58631772 C 30.61596796 22.19257998 32.87873811 O 31.27940398 22.85459819 33.68550454 O 31.65298541 23.49530979 29.67546339 H 33.96481938 21.97856785 26.07524995 H 33.33899270 21.79914957 31.22502497 H 33.01582903 23.28687559 33.20148922 O 33.18265185 21.17498797 28.50957384 H 34.11844316 21.09617572 28.76863396 C 34.00146842 22.78250215 26.82050408 H 33.74476626 23.72586504 26.31932690 C 31.78614693 23.30820927 31.05567318 H 31.54652512 24.22894713 31.61356810 C 33.24628660 22.89312763 31.32755946 O 33.75788554 23.35653891 32.55531094 C 33.99958585 23.58775695 30.15665111 O 34.23716200 24.94961948 30.50434241 H 34.40485667 24.93396813 31.46990171 C 32.94382349 23.58089678 29.01425519 H 32.99210316 24.56609329 28.52685967 C 33.00898508 22.47910669 27.94143617 H 31.99618173 22.45278286 27.50954016 H 35.02973789 22.86692714 27.19306059 C 35.26097499 22.89948374 29.86240932 C 36.31813968 22.33550528 29.68753021 H 37.26010692 21.85404718 29.52707822 NAME = C16H11NO4S:GW5000.v0 # Number of atoms: 33 # Common name: Unknown # InChI=1S/C16H11NO4S/c18-15(11-10-12-6-2-1-3-7-12)17-16(19)13-8-4-5-9-14(13)22(17,20)21/h1-11H/b11-10+ # SMILES : O=C(N1C(=O)c2c(S1(=O)=O)cccc2)/C=C/c1ccccc1 # Smarts: Unknown # Reference code: FOBQUJ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 62, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 45.67803439 40.76003900 35.63166538 C 46.07197588 41.34523006 36.83217977 H 44.26846249 40.81534648 33.99656881 H 46.22689231 39.90501806 35.23770881 H 46.92905718 40.94822227 37.37778165 C 44.27362975 42.95378707 36.64714504 C 43.88138360 42.36866740 35.44977035 C 45.37998520 42.45136906 37.36318126 C 45.84027834 43.01770855 38.62083073 C 45.31455170 44.07554049 39.27941710 C 45.92234345 44.49953796 40.54439668 O 43.55073185 46.33396231 39.85426102 H 43.71843126 43.80826380 37.03321079 H 43.02394848 42.76814695 34.90845277 H 46.70630066 42.53098986 39.07852544 H 44.45688693 44.63651898 38.91854920 C 44.24365739 46.45128051 40.85085033 C 44.06164542 47.49405357 41.89247607 C 44.97301778 47.43140164 42.94066620 C 44.95346473 48.32712054 44.00238954 C 43.96737386 49.31620450 43.98501393 C 43.04067494 49.39385802 42.93626676 C 43.07891369 48.48395406 41.88056572 N 45.33690187 45.63246234 41.20406933 O 45.88074797 45.08083224 43.72441573 S 46.11379996 46.09543431 42.72629710 H 45.67669341 48.26039208 44.81333801 H 43.91961714 50.03720895 44.80046143 H 42.28230106 50.17576579 42.94843495 H 42.36809936 48.52769084 41.05653576 O 46.88263829 43.97378688 41.08630390 O 47.43528690 46.61130285 42.46641799 NAME = C17H14O6(2):GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C17H14O6/c1-21-12-6-4-3-5-9(12)10-8-23-13-7-11(18)17(22-2)16(20)14(13)15(10)19/h3-8,18,20H,1-2H3 # SMILES : COc1ccccc1c1coc2c(c1=O)c(O)c(c(c2)O)OC # Smarts: Unknown # Reference code: FOBZIG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 55, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 11.75091831 37.45837879 35.28447658 H 11.22341603 36.56711437 35.62096580 C 11.04132394 38.53117552 34.74061550 H 9.95768122 38.47243588 34.63340854 O 11.91208716 40.59079651 31.52281342 O 11.24679696 42.13526191 29.64572661 H 11.68139045 41.39609427 30.21667915 O 9.57967682 44.32296957 28.79123850 O 7.92435397 45.42711308 30.52831581 H 8.17197940 45.54294560 29.58651606 C 11.11653445 41.18750744 32.29621602 C 10.40324102 42.74320420 30.48994030 C 9.61055448 43.81702077 30.07500485 C 8.69586224 44.40736256 30.97449356 C 8.56381821 43.96646587 32.29165151 C 9.37714495 42.91803773 32.69803891 C 10.30116887 42.29230556 31.84084473 C 10.84067293 44.78474584 28.26196078 H 10.60412482 45.26293053 27.30590039 H 11.52855087 43.94565579 28.10566238 H 11.29603175 45.51856176 28.94368957 O 9.24130433 42.49274050 33.99894552 O 13.66136849 40.93251277 34.01260943 C 10.01629180 41.47744836 34.43682278 H 9.81789255 41.26008847 35.48491578 C 10.93320196 40.80364747 33.69486638 H 7.85264975 44.43057956 32.96990213 C 11.69257556 39.68290446 34.29194844 C 13.09941318 39.75687940 34.40803522 C 13.81628529 38.67723612 34.93621037 H 14.89971025 38.72227158 35.02208320 H 13.70969541 36.70297449 35.78071245 C 15.08108841 41.01420622 33.96008199 H 15.30524769 42.00606610 33.55565278 H 15.53195222 40.92085839 34.96117944 H 15.50138603 40.24513923 33.29365020 NAME = C13H21NO2:GW5000.v0 # Number of atoms: 37 # Common name: Unknown # InChI=1S/C13H21NO2/c1-9-12(2,16)6-3-7-13(9,8-14)11(15)10-4-5-10/h9-11,15-16H,3-7H2,1-2H3/t9-,11-,12-,13+/m1/s1 # SMILES : N#C[C@]1(CCC[C@@]([C@H]1C)(C)O)[C@@H](C1CC1)O # Smarts: Unknown # Reference code: FODMIV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 23, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 38.76724052 45.48750802 43.81284658 C 38.67277627 45.06842008 42.35237246 C 39.84294952 44.49629224 41.59604201 C 38.67767508 43.61080174 41.96280097 H 37.77088894 45.33534508 44.26133810 H 40.76816575 44.34443679 42.14860396 H 39.97298250 44.78692705 40.55524213 H 37.99063631 43.28994956 41.18217548 H 38.84933379 42.85840230 42.73408916 H 39.39166246 43.84537767 44.67900519 N 37.16328842 48.30053278 42.83205991 C 39.13195402 47.00709323 44.00437608 C 40.96535934 48.74455654 43.57069646 C 40.47620197 47.32662097 43.29886276 C 38.04732747 47.76095496 43.36158351 H 41.93415401 48.89752893 43.07350683 H 40.26693094 49.47528320 43.13744860 H 40.36408957 47.15419029 42.22164030 H 41.21168695 46.59525486 43.66641413 H 37.98888138 45.69621598 41.77944466 O 38.90845846 49.81730836 45.33652535 C 39.20427662 47.35458723 45.53700258 C 39.78004839 48.77861091 45.82371748 C 41.09939109 48.99493060 45.06847371 C 37.86982037 47.10429800 46.25128221 C 40.02707123 48.97775285 47.32731864 H 39.93977070 46.64336434 45.94103591 H 41.86234251 48.32516643 45.49710739 H 41.42990299 50.02541273 45.26245792 H 37.56559708 46.05371924 46.17792205 H 37.05038025 47.70429794 45.82752375 H 37.94318196 47.33213336 47.32053811 H 39.08953705 49.01197647 47.89696097 H 40.54145511 49.93442609 47.48357583 H 40.65127768 48.17554642 47.74593288 H 38.01295001 49.65985611 45.67465488 NAME = C15H13FN2O2S:GW5000.v0 # Number of atoms: 34 # Common name: Unknown # InChI=1S/C15H13FN2O2S/c1-20-13-9-5-4-8-12(13)17-15(21)18-14(19)10-6-2-3-7-11(10)16/h2-9H,1H3,(H2,17,18,19,21) # SMILES : COc1ccccc1NC(=S)NC(=O)c1ccccc1F # Smarts: Unknown # Reference code: FOFDEK # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 54, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 37.32041099 16.11527015 21.56384366 C 36.98874358 15.36317709 20.42964139 C 36.95648804 13.95607922 20.63236909 C 36.63891798 13.09980605 19.58051051 C 36.34994438 13.62600170 18.31716775 C 36.37954531 15.00144552 18.11132719 C 36.69664793 15.86879348 19.15886062 C 37.24616740 12.16290685 22.19770864 H 37.50132025 15.55965685 22.42050056 H 36.61460769 12.02379499 19.73819087 H 36.10218920 12.94906424 17.50010639 H 36.15522997 15.41551948 17.12926881 H 36.24939756 11.72419992 22.03424236 H 37.98982944 11.62027654 21.59335579 H 37.50979372 12.08537834 23.25675050 O 37.94101004 15.77227731 24.12942239 H 39.11253795 16.69360106 28.64778114 H 38.49677924 15.78941196 26.40092555 S 37.25847280 18.70777017 20.67589153 N 37.80355860 17.80321751 23.07287463 C 37.44996126 17.44634514 21.75141613 H 37.89344838 18.81093897 23.17884975 H 36.72236726 16.94414654 19.00781964 F 38.34767532 19.96119601 24.65475152 C 38.39160769 17.69563686 25.45383821 C 38.53890187 19.07245619 25.67277152 C 38.88027287 19.60900649 26.90644445 C 39.08799601 18.74999272 27.98331813 C 38.95149119 17.37022712 27.80989617 C 38.60933711 16.86013941 26.56408049 C 38.02812475 17.00618028 24.16957294 H 38.97753175 20.68900441 27.00271546 H 39.35636552 19.16177940 28.95564486 NAME = C10H7NO3:GW5000.v0 # Number of atoms: 21 # Common name: Unknown # InChI=1S/C10H7NO3/c11-6-5-10(13)8-4-2-1-3-7(8)9(12)14-10/h1-4,13H,5H2/t10-/m0/s1 # SMILES : N#CC[C@]1(O)OC(=O)c2c1cccc2 # Smarts: Unknown # Reference code: NOLCAS # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 92, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 27.41277054 23.58184645 15.99087327 H 22.86932014 24.22414622 16.33396090 H 25.40269123 23.15407745 16.37618267 H 26.29021887 23.87358150 17.73546758 O 26.63568365 28.08060855 18.11554340 O 25.47987875 25.31535667 14.87042093 C 26.01067625 27.18009778 17.61830860 C 24.59889755 26.77207284 17.81199949 C 22.08249006 25.64634872 17.77140807 C 23.08156602 25.08255321 16.97129582 C 24.34393600 25.66471309 17.01185902 C 25.60953805 25.30002912 16.26150983 O 26.57148300 26.30635537 16.69491341 H 25.08599954 26.16423469 14.60743898 H 21.08186073 25.21476169 17.76307706 C 23.61100009 27.34257887 18.61117834 C 22.34339372 26.75993373 18.58332759 H 23.83191229 28.21179786 19.22957523 H 21.54288819 27.17423153 19.19527235 N 28.41558252 23.29069283 15.48397500 NAME = C11H20N2O3:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-7-5-6-8(13)9(14)12-4/h8H,5-7H2,1-4H3,(H,12,14)/t8-/m0/s1 # SMILES : CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C # Smarts: Unknown # Reference code: FOJFAM # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 46, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 31.35086936 45.36552255 47.47564750 C 31.06344675 46.65922832 47.15067355 O 31.86270519 47.42303339 46.61912257 C 29.60227986 47.06268825 47.42608354 C 28.81440388 47.19169682 46.10166192 C 27.84675425 48.35614545 46.35333323 C 28.67611028 49.31221460 47.21194634 N 29.49176313 48.39611788 48.00861385 H 33.19107394 44.62622243 48.22318995 H 33.24107411 45.48124947 46.65971511 H 32.58550543 43.81937177 46.74769719 H 30.67141768 44.85957892 48.03070864 H 29.13064931 46.31759772 48.09208117 H 29.51751719 47.45357545 45.29859754 H 28.31603147 46.25385771 45.82991848 H 27.49537423 48.82195359 45.42483597 H 26.96545703 48.01278116 46.91467185 H 29.31609683 49.96390827 46.59375667 H 28.07879030 49.95430735 47.86990397 C 30.14361354 48.82090994 49.12974714 O 30.12119729 49.97218009 49.54172013 O 30.78056691 47.75996144 49.71389049 C 31.80997332 47.98689056 50.74618052 C 31.16779689 48.53042120 52.02483962 C 32.90310291 48.90767991 50.19822413 C 32.35936600 46.57720938 50.97193443 H 30.36065034 47.86533118 52.36016556 H 30.75548454 49.53104522 51.86219544 H 31.92094776 48.58222665 52.82316737 H 32.53206057 49.92842658 50.06061355 H 33.26672061 48.53221930 49.23252215 H 33.74714235 48.93421799 50.90070705 H 32.81258575 46.18992548 50.05091332 H 31.55763599 45.89445296 51.28296993 H 33.12601014 46.59069393 51.75717076 NAME = C16H17N4:GW5000.v0 # Number of atoms: 36 # Common name: Unknown # InChI=1S/C16H17N4/c1-3-11-7-5-9-13-17-15-16(19(11)13)20-12(4-2)8-6-10-14(20)18-15/h5,7-10H,3-4,6H2,1-2H3 # SMILES : CCC1=CCC=C2N1[C]1C(=N2)N=c2n1c(CC)ccc2 # Smarts: Unknown # Reference code: FOKSAZ # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 35, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) N 27.41452629 30.29154049 20.51722671 C 26.96230120 31.54503031 20.48813246 N 27.95357274 28.95360284 22.58589228 N 27.58779689 30.81597810 23.93557287 C 27.88717048 31.55876805 25.06873553 C 28.16927727 30.85798920 26.22065093 H 28.39560350 31.42768211 27.12034060 C 28.28791556 29.44722729 26.22524080 H 28.49997474 28.92972069 27.15956765 C 28.23612462 28.74160009 25.04254565 H 28.43221455 27.67305323 24.99018726 C 27.95210656 29.41073554 23.83814187 C 27.56433462 30.02443085 21.84262225 C 27.25593705 31.13582959 22.64210681 C 26.67612435 32.37401696 19.38900614 H 26.88706302 31.98429220 18.39575939 C 26.12735516 33.62121928 19.59535861 C 25.73943383 34.02743929 20.89440431 H 25.14060828 34.92702703 21.01943335 N 26.76869312 32.11764219 21.81380956 C 25.98964543 33.24890396 22.00303932 C 28.18077151 33.02660130 24.93104889 H 27.40528617 33.56615785 24.37980815 H 28.20091420 33.45958927 25.94012585 C 29.53074772 33.26173056 24.22858520 H 29.73770323 34.33716218 24.15169008 H 29.53017646 32.84960303 23.21071622 H 30.35068772 32.78920144 24.78393984 C 25.24270598 33.41344891 23.30638844 H 24.22697327 33.01816517 23.13107106 H 25.66218021 32.75715615 24.07742955 C 25.13396294 34.84595497 23.83476629 H 24.57907613 34.86042666 24.78140010 H 24.60189293 35.50137528 23.13391770 H 26.12337601 35.28822553 24.01253448 NAME = C24H36O6:GW5000.v0 # Number of atoms: 66 # Common name: Unknown # InChI=1S/C24H36O6/c1-22(2,3)16-13(19(25)28-10)17(23(4,5)6)15(21(27)30-12)18(24(7,8)9)14(16)20(26)29-11/h1-12H3 # SMILES : COC(=O)c1c(c(C(=O)OC)c(c(c1C(C)(C)C)C(=O)OC)C(C)(C)C)C(C)(C)C # Smarts: Unknown # Reference code: VIGDOE # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 21.33539061 41.55969896 36.61283620 O 20.12862590 41.60401316 36.73747759 O 22.15213923 41.11447993 37.60774753 C 22.71347150 40.90838362 34.59741938 C 21.67350423 39.82618366 34.15378053 C 22.00930675 39.07988045 32.84259940 C 21.46597063 38.75930687 35.25177069 C 20.34144766 40.55242073 33.81896821 C 24.04531552 41.01359419 34.13484673 C 24.60735142 39.87971363 33.32128894 O 24.89600930 39.92273983 32.14293195 O 24.76207596 38.76639761 34.09207215 C 25.32438552 37.62800408 33.41425531 C 24.87876633 42.11950168 34.45469655 C 26.42310888 42.10631256 34.18421581 C 27.05763062 40.69745204 34.32873175 C 26.69950459 42.63460300 32.75600672 C 24.21542981 43.25439906 34.99507958 C 22.88745915 43.19900737 35.47698403 C 20.62559629 44.29150588 35.25464826 H 22.30493244 39.76010140 32.03591863 H 22.77149341 38.30550617 32.95512855 H 21.09470748 38.56668835 32.51686477 H 22.42131084 38.28857930 35.51581146 H 21.01643992 39.16219931 36.16553965 H 20.78652635 37.97862715 34.88074311 H 20.49770747 41.25561043 32.98926903 H 19.91197933 41.10368701 34.65709456 H 19.59993127 39.80971193 33.49291406 H 24.73182009 37.36753277 32.52771547 H 25.30836713 36.81476735 34.14487542 H 26.35475771 37.83986282 33.09888873 H 26.74651812 40.19585172 35.25378506 H 26.86431084 40.04102129 33.47800012 H 26.21128650 42.00503258 32.00313455 H 26.33640285 43.66232181 32.64018846 H 27.78254599 42.62729994 32.56215537 H 21.35826203 43.65947947 37.89269661 H 20.08546570 43.38496660 35.53258133 H 20.72976270 44.30766133 34.16094778 C 21.47832892 40.70165997 38.81362128 H 20.78666232 39.87503857 38.60694605 H 20.91353072 41.53696943 39.24683056 H 22.27307544 40.37991637 39.49164340 C 24.96225226 44.55484404 35.11559211 O 25.30163994 45.26964156 34.19495218 O 25.22345061 44.83926189 36.42264793 C 25.96435850 46.05266709 36.64686750 C 22.02297296 44.42602449 35.92031078 C 22.52018467 45.80314384 35.42504469 C 21.90244729 44.50490561 37.45852068 H 25.45572645 46.91231669 36.19163121 H 23.37084363 46.19617730 35.98641399 H 22.76435997 45.80238404 34.35678040 H 21.69874022 46.51727803 35.57065930 H 22.89688330 44.54878548 37.92022171 H 21.35127997 45.41451430 37.73705070 H 20.00575675 45.15149069 35.54445448 C 27.22901034 42.96013081 35.19908786 H 28.14746572 40.81785465 34.36692763 H 26.93940071 42.75288953 36.23700469 H 27.16749430 44.03425614 35.01338673 H 28.29018041 42.70257730 35.09288995 H 26.02055494 46.16505325 37.73296641 H 26.97170360 45.97194431 36.21705977 NAME = C14H10Cl2N2O2:GW5000.v0 # Number of atoms: 30 # Common name: Unknown # InChI=1S/C14H10Cl2N2O2/c15-11-6-5-9(7-12(11)16)8-17-18-14(20)10-3-1-2-4-13(10)19/h1-8,19H,(H,18,20)/b17-8+ # SMILES : O=C(c1ccccc1O)N/N=C/c1ccc(c(c1)Cl)Cl # Smarts: Unknown # Reference code: FOMSEG # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 63, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) O 32.85816933 43.77478710 44.83421483 H 32.44886421 43.89244006 45.70632869 N 34.49056780 43.02058008 42.81074530 H 34.24020677 43.00305165 43.80407419 C 33.69993634 43.75169656 41.93164663 C 32.52119087 44.46544071 42.54686529 C 32.12542955 44.47869341 43.90047201 C 30.99782950 45.19758583 44.30799918 H 30.71320182 45.19092929 45.36300744 C 30.24412922 45.91436189 43.38423701 H 29.36821621 46.46926549 43.71939035 C 30.61648100 45.91598325 42.03825277 H 30.03474142 46.47296242 41.30550572 C 31.73767203 45.19957559 41.64053627 H 32.05792105 45.17794832 40.59958875 Cl 41.12498218 38.54105728 41.71469772 Cl 40.13128550 38.64905478 44.75327090 N 35.56619400 42.34761602 42.36289949 C 36.25466158 41.69064985 43.23489232 H 35.97812816 41.67748417 44.30378936 C 37.43490087 40.93182007 42.84631593 C 38.15077639 40.23269156 43.82843303 H 37.82644770 40.25838558 44.86846986 C 39.28608266 39.49337173 43.49945465 C 39.72333638 39.44477158 42.16794055 C 39.01019469 40.14266345 41.18360660 H 39.36106035 40.09624812 40.15406926 C 37.88241096 40.87665689 41.51220377 H 37.33028737 41.41779731 40.74574454 NAME = C16H16(2):GW5000.v0 # Number of atoms: 32 # Common name: Unknown # InChI=1S/C16H16/c1-3-7-15-11-13(5-1)9-10-14-6-2-4-8-16(15)12-14/h1-8H,9-12H2 # SMILES : C1=CC=C2C[C]([CH]1)[C]1[CH]C=CC=C(C1)CC2 # Smarts: Unknown # Reference code: FOPCOC # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 7, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 22.45497680 39.72710532 26.87863375 C 21.07507643 40.05253277 26.70769579 C 20.16498973 40.27733013 27.73028179 C 20.48448220 40.26506246 29.11505479 C 21.49867450 39.51114178 29.67067689 C 22.23118486 39.85816067 30.88711075 C 24.50464743 39.25817252 30.76647106 C 24.96859240 38.46365779 29.57473399 C 24.46541688 38.94726869 28.18419256 C 21.98843714 38.34664528 28.84249640 H 23.14461817 40.10662664 26.11855586 H 20.75101991 40.31381039 25.69774869 H 19.19624336 40.69215287 27.44311145 H 19.94481279 40.97330972 29.74845280 H 24.70082998 37.40390865 29.70961676 H 24.90482948 38.25598620 27.44374270 H 24.90905450 39.93314898 27.97834320 H 22.43457395 37.54606502 29.43741010 H 21.15593470 37.92633577 28.26274350 C 22.22982406 41.11586568 31.45055446 C 23.27181862 41.63724945 32.26970769 C 24.61229164 41.30323347 32.16156925 C 25.16380406 40.35950437 31.23892168 C 23.22328614 38.87987690 31.45735115 H 21.44671398 41.82130239 31.16192989 H 23.03517149 42.51487057 32.87587106 H 22.94606495 37.83487903 31.28534299 H 23.31684518 39.04282474 32.53980222 H 26.16886860 40.56854637 30.86039461 H 26.06740604 38.50318150 29.53122059 H 25.31890087 41.94027700 32.69807782 NAME = C25H22BrClN2O5S:GW5000.v0 # Number of atoms: 57 # Common name: Unknown # InChI=1S/C25H22BrClN2O5S/c1-16-11-13-18(14-12-16)35(32,33)28-23(22(27)19-9-5-6-10-20(19)26)24(30)29-21(15-34-25(29)31)17-7-3-2-4-8-17/h2-14,21-23,28H,15H2,1H3/t21-,22+,23+/m1/s1 # SMILES : Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](c1ccccc1Br)Cl # Smarts: Unknown # Reference code: VINMOV # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 128, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 57.08131406 60.54838520 48.91775697 C 56.77899745 58.48645424 49.89888755 H 56.97593464 57.65920907 49.20283805 H 56.07015755 58.16806055 50.66925904 O 56.85016984 61.49486205 48.20543524 C 57.00677168 66.05780805 47.40909328 H 56.01147539 65.96370016 46.97309726 C 57.36755614 65.22428498 48.46819046 H 56.67485695 64.48390220 48.86418311 C 57.52557654 67.87698446 45.72981078 H 57.70750090 68.93827055 45.94839554 H 56.46965605 67.76066499 45.45876258 Cl 60.06809554 60.43822297 46.67698293 N 58.25561391 60.24631991 49.64181927 O 60.41672630 60.48597785 50.28684484 C 58.07841335 59.06952540 50.49906005 H 58.92234142 58.38567357 50.34145315 C 57.97278654 59.38862589 51.97863769 C 58.29790108 58.38595593 52.89941523 H 58.67882942 57.42668383 52.54334322 C 58.15437741 58.60876602 54.26805766 H 58.41658593 57.82227063 54.97561915 C 57.69283768 59.84333109 54.72909436 H 57.58961314 60.02377613 55.79888497 C 57.38022251 60.84937454 53.81452706 C 57.51490473 60.62485488 52.44360753 Br 63.37734363 63.53926119 47.44222596 S 59.12709752 64.28529898 50.36091644 N 60.18969155 63.24537506 49.58258295 H 60.93190999 62.95278643 50.22299414 O 57.93817736 63.57794115 50.80747216 C 61.76703877 63.90660393 46.47861728 C 61.78471287 64.99383650 45.60339973 H 62.69569641 65.57766283 45.48779638 C 60.63558478 65.31777850 44.88765432 H 60.65226033 66.16424155 44.20117970 C 59.47211241 64.56631556 45.05928502 H 58.56399948 64.82296130 44.51580691 C 59.46984616 63.48777952 45.93417387 H 58.56353342 62.89472561 46.06094038 C 60.61891025 63.12297528 46.65344108 C 60.57747427 61.93822314 47.57964217 H 61.57779546 61.70276349 47.95649840 C 59.62598128 62.17081133 48.77167429 H 58.64717045 62.48275188 48.39448772 C 58.64269297 65.34369562 49.01731946 C 59.55673454 66.27939037 48.52322817 H 60.55066473 66.35376080 48.96147205 C 59.17661344 67.10309767 47.47321131 H 59.88818882 67.83071314 47.08097615 C 57.89965385 67.00418088 46.89547655 H 58.13019424 67.62422877 44.84530693 C 59.48305234 60.90065543 49.61778580 O 59.95379652 65.01021007 51.30329796 H 57.03778346 61.82292054 54.16429917 H 57.29300253 61.43471907 51.74951545 NAME = C10H12N4O5(2):GW5000.v0 # Number of atoms: 31 # Common name: Unknown # InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1 # SMILES : OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1nc[nH]c2=O # Smarts: Unknown # Reference code: FORMYB01 # CAS: Unknown # Source paper: https://doi.org/10.1038/s41597-020-0385-y (Stuke et al.) # Source data host: https://doi.org/10.14459/2019mp1507656 # Source download link: https://dataserv.ub.tum.de/index.php/s/m1507656 , Filename: df_5k.json # Source method: PBE_TS-vdW # Properties: Number of electrons = 75, Spin multiplicity = Singlet, Electronic state = Ground, Charge = 0, Point group = Unknown # Date added: 2023-02-05 14:14:48 (Vandan Revanur) # Date modified: 2023-04-09 11:35:40.422937 (Vandan Revanur) C 25.92306414 24.36912222 25.89895019 C 23.67060526 24.65833909 21.96778000 C 27.42913190 24.02232567 25.98666590 H 23.13990030 23.89387973 21.39732587 H 25.37625104 23.46217270 25.59110496 H 28.62678747 22.95484653 24.85543146 N 24.25706722 24.34089546 23.08187126 O 27.70806143 22.88980376 25.15635370 C 27.63420286 23.72700899 27.48863847 C 26.60276226 24.63442122 28.15806925 H 28.66163256 23.97604378 27.80787101 H 27.50838448 21.87720031 26.94621658 H 26.20100552 24.12768497 29.05026562 O 27.33336919 22.36600949 27.77332457 C 24.88319912 25.39426277 23.70172641 C 24.89961277 26.70591249 23.19938062 C 24.25683574 27.07452218 21.96415770 C 25.61367706 25.46088641 24.91894651 H 25.79290862 28.44506397 24.04734945 H 28.04244894 24.88474326 25.69462222 N 23.65184473 25.92014276 21.41334126 N 25.59626825 27.45184744 24.08831593 N 26.03284820 26.71655910 25.12882302 O 24.20098180 28.17187775 21.42074005 C 27.10901441 26.01965462 28.56398223 H 26.25154303 26.58697082 28.96797345 H 27.84537611 25.90801425 29.37464770 H 27.09928442 26.92089397 26.81512318 O 25.51206103 24.76458005 27.21136109 O 27.75683907 26.73735655 27.52032382